============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 2 0.840 9.653 68.458 23.685 -99.200 -91.000 HIS 17 0.900 12.525 61.271 27.022 -99.200 -91.000 PHE 43 1.000 27.745 60.817 28.798 -99.200 -91.000 PHE 60 1.000 27.718 47.895 15.800 -99.200 -91.000 TYR 64 0.840 30.305 63.589 5.098 -99.200 -91.000 PHE 89 1.000 25.152 32.841 26.663 -99.200 -91.000 PHE 99 1.000 16.510 35.626 24.479 -99.200 -91.000 TRP 125 1.040 35.077 63.331 13.808 -99.200 -91.000 TRP6 125 1.020 34.473 61.117 14.386 -99.200 -91.000 PHE 145 1.000 13.212 60.834 33.430 -99.200 -91.000 TYR 158 0.840 11.006 43.783 29.974 -99.200 -91.000 PHE 171 1.000 14.823 51.745 36.715 -99.200 -91.000 PHE 193 1.000 25.528 59.596 33.497 -99.200 -91.000 PHE 204 1.000 31.702 51.712 32.563 -99.200 -91.000 TYR 205 0.840 35.599 51.279 29.808 -99.200 -91.000 PHE 209 1.000 31.159 51.404 36.999 -99.200 -91.000 PHE 220 1.000 22.979 39.447 40.049 -99.200 -91.000 TYR 232 0.840 35.218 47.683 24.801 -99.200 -91.000 TRP 241 1.040 31.373 53.565 1.556 -99.200 -91.000 TRP6 241 1.020 30.196 55.625 1.390 -99.200 -91.000 TYR 244 0.840 18.321 51.644 -3.309 -99.200 -91.000 TYR 247 0.840 19.423 58.753 -3.805 -99.200 -91.000 PHE 261 1.000 23.112 38.934 5.459 -99.200 -91.000 HIS 271 0.900 14.740 39.438 -11.742 -99.200 -91.000 PHE 272 1.000 11.976 39.426 -7.966 -99.200 -91.000 TYR 277 0.840 4.464 44.121 -8.721 -99.200 -91.000 TRP 282 1.040 -1.532 40.065 -4.621 -99.200 -91.000 TRP6 282 1.020 0.048 38.530 -5.529 -99.200 -91.000 TYR 285 0.840 2.289 44.683 2.283 -99.200 -91.000 HIS 293 0.900 10.326 33.688 4.626 -99.200 -91.000 TYR 296 0.840 15.985 39.022 8.482 -99.200 -91.000 TYR 302 0.840 27.012 31.445 4.386 -99.200 -91.000 PHE 308 1.000 37.406 36.387 18.271 -99.200 -91.000 HIS 318 0.900 30.156 38.013 -8.205 -99.200 -91.000 TYR 321 0.840 24.870 34.360 -2.799 -99.200 -91.000 TRP 344 1.040 31.728 30.532 2.061 -99.200 -91.000 TRP6 344 1.020 33.379 31.980 2.958 -99.200 -91.000 TYR 346 0.840 28.657 33.404 -7.454 -99.200 -91.000 TYR 353 0.840 31.661 30.574 9.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a75A1 GLU 37 HA -0.27 -0.08 0.17 -0.75 4.29 3.36 3a75A1 GLU 37 HB2 -0.04 -0.08 0.08 -0.04 2.09 2.00 3a75A1 GLU 37 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.93 3a75A1 GLU 37 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.21 3a75A1 GLU 37 HG3 -0.00 0.18 -0.32 -0.04 2.34 2.15 3a75A1 TYR 38 H -0.23 0.01 0.08 -0.55 8.29 7.60 3a75A1 TYR 38 HA -0.00 0.03 0.36 -0.75 4.56 4.19 3a75A1 TYR 38 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 3a75A1 TYR 38 HB3 -0.02 0.03 -0.01 -0.04 2.98 2.95 3a75A1 TYR 38 HD2 -0.01 0.02 0.04 -0.04 7.15 7.17 3a75A1 TYR 38 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 3a75A1 LYS 39 H 0.14 0.14 0.20 -0.55 8.42 8.35 3a75A1 LYS 39 HA 0.05 0.19 0.95 -0.75 4.32 4.75 3a75A1 LYS 39 HB2 0.04 -0.03 0.01 -0.04 1.87 1.85 3a75A1 LYS 39 HB3 0.02 0.01 0.15 -0.04 1.79 1.93 3a75A1 LYS 39 HG2 0.01 0.16 -0.17 -0.04 1.46 1.42 3a75A1 LYS 39 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 3a75A1 LYS 39 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 3a75A1 LYS 39 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 3a75A1 LYS 39 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 3a75A1 LYS 39 HE3 0.02 0.05 0.13 -0.04 2.99 3.15 3a75A1 GLN 40 H 0.02 0.17 0.16 -0.55 8.47 8.28 3a75A1 GLN 40 HA 0.02 0.20 0.86 -0.75 4.36 4.68 3a75A1 GLN 40 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 3a75A1 GLN 40 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 3a75A1 GLN 40 HG2 0.01 0.03 -0.16 -0.04 2.40 2.24 3a75A1 GLN 40 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 3a75A1 GLN 40 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3a75A1 GLN 40 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 3a75A1 VAL 41 H 0.02 0.19 -0.07 -0.55 8.24 7.83 3a75A1 VAL 41 HA 0.01 0.17 0.66 -0.75 4.13 4.21 3a75A1 VAL 41 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 3a75A1 VAL 41 HG13 0.00 0.01 -0.02 -0.04 0.97 0.93 3a75A1 VAL 41 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3a75A1 ASP 42 H 0.01 0.31 0.16 -0.55 8.40 8.33 3a75A1 ASP 42 HA 0.01 0.13 0.56 -0.75 4.63 4.57 3a75A1 ASP 42 HB2 0.02 0.01 -0.22 -0.04 2.71 2.48 3a75A1 ASP 42 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.61 3a75A1 VAL 43 H 0.01 0.25 0.22 -0.55 8.24 8.17 3a75A1 VAL 43 HA 0.01 0.20 0.89 -0.75 4.13 4.47 3a75A1 VAL 43 HB 0.00 -0.00 -0.02 -0.04 2.12 2.06 3a75A1 VAL 43 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 3a75A1 VAL 43 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 3a75A1 GLY 44 H 0.01 0.36 0.22 -0.55 8.43 8.47 3a75A1 GLY 44 HA2 0.01 0.08 0.65 -0.51 4.01 4.24 3a75A1 GLY 44 HA3 0.01 0.17 0.35 -0.51 4.01 4.02 3a75A1 LYS 45 H 0.01 0.14 0.21 -0.55 8.42 8.23 3a75A1 LYS 45 HA 0.01 0.16 0.66 -0.75 4.32 4.39 3a75A1 LYS 45 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 3a75A1 LYS 45 HB3 0.01 -0.00 0.10 -0.04 1.79 1.85 3a75A1 LYS 45 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 3a75A1 LYS 45 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 3a75A1 LYS 45 HD2 0.01 0.02 0.14 -0.04 1.69 1.82 3a75A1 LYS 45 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 3a75A1 LYS 45 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 3a75A1 LYS 45 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 3a75A1 ASP 46 H 0.01 -0.02 0.08 -0.55 8.40 7.92 3a75A1 ASP 46 HA 0.01 0.29 0.97 -0.75 4.63 5.14 3a75A1 ASP 46 HB2 0.01 -0.01 0.01 -0.04 2.71 2.67 3a75A1 ASP 46 HB3 0.01 0.06 0.12 -0.04 2.70 2.85 3a75A1 GLY 47 H 0.01 0.13 -0.11 -0.55 8.43 7.91 3a75A1 GLY 47 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 3a75A1 GLY 47 HA3 0.01 0.17 0.60 -0.51 4.01 4.27 3a75A1 MET 48 H 0.00 0.31 0.12 -0.55 8.47 8.35 3a75A1 MET 48 HA 0.01 0.11 0.62 -0.75 4.52 4.51 3a75A1 MET 48 HB2 0.00 0.09 -0.37 -0.04 2.15 1.83 3a75A1 MET 48 HB3 0.00 -0.02 -0.13 -0.04 2.03 1.83 3a75A1 MET 48 HG2 0.00 0.01 -0.14 -0.04 2.63 2.46 3a75A1 MET 48 HG3 0.00 -0.02 -0.34 -0.04 2.56 2.16 3a75A1 MET 48 HE3 0.01 0.02 -0.29 -0.04 2.10 1.80 3a75A1 VAL 49 H 0.01 0.31 0.10 -0.55 8.24 8.11 3a75A1 VAL 49 HA -0.00 0.15 0.73 -0.75 4.13 4.26 3a75A1 VAL 49 HB 0.02 0.02 -0.01 -0.04 2.12 2.11 3a75A1 VAL 49 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 3a75A1 VAL 49 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.57 3a75A1 ALA 50 H -0.01 0.27 0.03 -0.55 8.40 8.14 3a75A1 ALA 50 HA 0.00 0.17 0.73 -0.75 4.34 4.48 3a75A1 ALA 50 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 3a75A1 THR 51 H -0.01 0.29 0.10 -0.55 8.28 8.10 3a75A1 THR 51 HA -0.01 0.27 0.79 -0.75 4.39 4.69 3a75A1 THR 51 HB -0.01 0.02 0.06 -0.04 4.32 4.35 3a75A1 THR 51 HG23 -0.01 0.04 -0.34 -0.04 1.22 0.87 3a75A1 ALA 52 H 0.00 0.17 0.08 -0.55 8.40 8.11 3a75A1 ALA 52 HA -0.02 0.19 0.50 -0.75 4.34 4.26 3a75A1 ALA 52 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3a75A1 HIS 53 H 0.02 0.05 -0.41 -0.55 8.41 7.53 3a75A1 HIS 53 HA -0.09 0.31 0.81 -0.75 4.63 4.90 3a75A1 HIS 53 HB2 -0.07 0.12 -0.22 -0.04 3.26 3.05 3a75A1 HIS 53 HB3 -0.10 -0.14 -0.00 -0.04 3.20 2.91 3a75A1 HIS 53 HD2 -0.05 0.07 -0.02 -0.04 6.97 6.92 3a75A1 HIS 53 HE1 -0.15 0.09 0.03 -0.04 7.75 7.67 3a75A1 PRO 54 HA -0.42 0.08 0.35 -0.51 4.44 3.94 3a75A1 PRO 54 HB2 -0.73 0.07 0.01 -0.04 2.28 1.58 3a75A1 PRO 54 HB3 -1.98 0.06 0.08 -0.04 2.02 0.14 3a75A1 PRO 54 HG2 -0.41 0.09 0.08 -0.04 2.03 1.75 3a75A1 PRO 54 HG3 -0.40 0.09 0.05 -0.04 2.03 1.74 3a75A1 PRO 54 HD2 -1.19 0.11 0.18 -0.04 3.68 2.74 3a75A1 PRO 54 HD3 -0.51 0.25 0.19 -0.04 3.65 3.54 3a75A1 LEU 55 H 0.39 0.18 -0.21 -0.55 8.37 8.18 3a75A1 LEU 55 HA 0.01 0.13 0.46 -0.75 4.35 4.20 3a75A1 LEU 55 HB2 -0.14 -0.01 0.00 -0.04 1.64 1.46 3a75A1 LEU 55 HB3 -0.08 0.07 -0.00 -0.04 1.64 1.59 3a75A1 LEU 55 HG 0.15 -0.07 0.03 -0.04 1.64 1.72 3a75A1 LEU 55 HD13 -0.07 0.04 0.01 -0.04 0.93 0.87 3a75A1 LEU 55 HD23 0.08 0.02 -0.01 -0.04 0.89 0.93 3a75A1 ALA 56 H 0.06 0.19 -0.30 -0.55 8.40 7.81 3a75A1 ALA 56 HA -0.03 0.11 0.43 -0.75 4.34 4.10 3a75A1 ALA 56 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 3a75A1 SER 57 H -0.03 0.49 -0.12 -0.55 8.46 8.25 3a75A1 SER 57 HA 0.00 -0.00 0.30 -0.75 4.49 4.04 3a75A1 SER 57 HB2 -0.05 0.10 0.05 -0.04 3.95 4.02 3a75A1 SER 57 HB3 0.02 0.04 -0.06 -0.04 3.93 3.88 3a75A1 GLU 58 H 0.01 0.51 -0.31 -0.55 8.60 8.26 3a75A1 GLU 58 HA 0.10 0.02 0.30 -0.75 4.29 3.96 3a75A1 GLU 58 HB2 0.16 0.13 0.13 -0.04 2.09 2.47 3a75A1 GLU 58 HB3 0.08 0.07 0.07 -0.04 1.99 2.16 3a75A1 GLU 58 HG2 0.15 0.01 -0.02 -0.04 2.34 2.44 3a75A1 GLU 58 HG3 0.09 -0.03 -0.04 -0.04 2.34 2.32 3a75A1 ILE 59 H 0.02 0.43 -0.26 -0.55 8.25 7.88 3a75A1 ILE 59 HA 0.03 0.03 0.37 -0.75 4.18 3.86 3a75A1 ILE 59 HB 0.01 0.04 0.15 -0.04 1.89 2.05 3a75A1 ILE 59 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 3a75A1 ILE 59 HG13 0.02 0.03 0.02 -0.04 1.21 1.23 3a75A1 ILE 59 HG23 0.03 -0.00 -0.25 -0.04 0.93 0.66 3a75A1 ILE 59 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 3a75A1 GLY 60 H 0.01 0.58 -0.18 -0.55 8.43 8.30 3a75A1 GLY 60 HA2 0.02 0.02 0.41 -0.51 4.01 3.94 3a75A1 GLY 60 HA3 0.01 0.03 0.24 -0.51 4.01 3.77 3a75A1 ALA 61 H 0.03 0.62 -0.25 -0.55 8.40 8.25 3a75A1 ALA 61 HA 0.02 -0.03 0.29 -0.75 4.34 3.86 3a75A1 ALA 61 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 3a75A1 ASP 62 H 0.03 0.64 -0.19 -0.55 8.40 8.34 3a75A1 ASP 62 HA 0.02 -0.01 0.35 -0.75 4.63 4.24 3a75A1 ASP 62 HB2 0.03 0.15 0.16 -0.04 2.71 3.01 3a75A1 ASP 62 HB3 0.02 -0.04 -0.04 -0.04 2.70 2.59 3a75A1 VAL 63 H 0.02 0.46 -0.27 -0.55 8.24 7.90 3a75A1 VAL 63 HA 0.02 0.02 0.33 -0.75 4.13 3.75 3a75A1 VAL 63 HB 0.02 0.18 0.09 -0.04 2.12 2.37 3a75A1 VAL 63 HG13 0.02 -0.03 -0.35 -0.04 0.97 0.57 3a75A1 VAL 63 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 3a75A1 LEU 64 H 0.02 0.41 -0.25 -0.55 8.37 8.00 3a75A1 LEU 64 HA 0.01 0.21 0.40 -0.75 4.35 4.22 3a75A1 LEU 64 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 3a75A1 LEU 64 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 3a75A1 LEU 64 HG 0.01 0.07 -0.08 -0.04 1.64 1.61 3a75A1 LEU 64 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 3a75A1 LEU 64 HD23 0.00 0.01 -0.24 -0.04 0.89 0.63 3a75A1 LYS 65 H 0.02 0.63 -0.05 -0.55 8.42 8.46 3a75A1 LYS 65 HA 0.01 -0.00 0.40 -0.75 4.32 3.98 3a75A1 LYS 65 HB2 0.02 0.11 0.12 -0.04 1.87 2.07 3a75A1 LYS 65 HB3 0.01 -0.05 0.00 -0.04 1.79 1.72 3a75A1 LYS 65 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 3a75A1 LYS 65 HG3 0.02 0.08 -0.01 -0.04 1.46 1.51 3a75A1 LYS 65 HD2 0.02 -0.00 -0.12 -0.04 1.69 1.54 3a75A1 LYS 65 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3a75A1 LYS 65 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 3a75A1 LYS 65 HE3 0.02 -0.03 -0.15 -0.04 2.99 2.79 3a75A1 LYS 66 H 0.01 0.40 -0.43 -0.55 8.42 7.85 3a75A1 LYS 66 HA 0.01 0.12 0.73 -0.75 4.32 4.43 3a75A1 LYS 66 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 3a75A1 LYS 66 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 3a75A1 LYS 66 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3a75A1 LYS 66 HG3 0.01 0.05 -0.05 -0.04 1.46 1.43 3a75A1 LYS 66 HD2 0.01 -0.00 -0.12 -0.04 1.69 1.54 3a75A1 LYS 66 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 3a75A1 LYS 66 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 3a75A1 LYS 66 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3a75A1 GLY 67 H 0.01 0.52 -0.53 -0.55 8.43 7.89 3a75A1 GLY 67 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 3a75A1 GLY 67 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 3a75A1 GLY 68 H 0.02 0.49 -0.06 -0.55 8.43 8.33 3a75A1 GLY 68 HA2 0.02 0.05 0.53 -0.51 4.01 4.10 3a75A1 GLY 68 HA3 0.02 -0.07 0.23 -0.51 4.01 3.68 3a75A1 ASN 69 H 0.03 -0.04 0.16 -0.55 8.53 8.13 3a75A1 ASN 69 HA 0.01 0.37 0.83 -0.75 4.76 5.21 3a75A1 ASN 69 HB2 0.00 -0.08 0.22 -0.04 2.88 2.99 3a75A1 ASN 69 HB3 0.02 0.18 0.09 -0.04 2.79 3.04 3a75A1 ASN 69 HD21 0.11 0.65 0.15 -0.04 7.03 7.90 3a75A1 ASN 69 HD22 0.06 0.05 0.08 -0.04 7.74 7.89 3a75A1 ALA 70 H -0.02 0.24 0.17 -0.55 8.40 8.24 3a75A1 ALA 70 HA -0.02 0.11 0.39 -0.75 4.34 4.07 3a75A1 ALA 70 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 3a75A1 ILE 71 H -0.04 0.13 -0.19 -0.55 8.25 7.60 3a75A1 ILE 71 HA -0.04 0.12 0.43 -0.75 4.18 3.93 3a75A1 ILE 71 HB 0.11 0.03 -0.07 -0.04 1.89 1.91 3a75A1 ILE 71 HG12 -0.16 0.08 -0.06 -0.04 1.49 1.32 3a75A1 ILE 71 HG13 -0.29 0.02 -0.05 -0.04 1.21 0.84 3a75A1 ILE 71 HG23 0.23 0.04 -0.22 -0.04 0.93 0.94 3a75A1 ILE 71 HD13 -0.32 -0.01 0.01 -0.04 0.88 0.52 3a75A1 ASP 72 H 0.04 0.08 -0.22 -0.55 8.40 7.75 3a75A1 ASP 72 HA 0.05 0.04 0.30 -0.75 4.63 4.26 3a75A1 ASP 72 HB2 0.03 0.16 0.07 -0.04 2.71 2.93 3a75A1 ASP 72 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 3a75A1 ALA 73 H 0.01 0.59 -0.21 -0.55 8.40 8.25 3a75A1 ALA 73 HA 0.02 0.02 0.35 -0.75 4.34 3.97 3a75A1 ALA 73 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 3a75A1 ALA 74 H -0.01 0.63 -0.17 -0.55 8.40 8.30 3a75A1 ALA 74 HA -0.03 -0.03 0.34 -0.75 4.34 3.87 3a75A1 ALA 74 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 3a75A1 VAL 75 H -0.00 0.62 -0.17 -0.55 8.24 8.14 3a75A1 VAL 75 HA -0.13 -0.03 0.39 -0.75 4.13 3.62 3a75A1 VAL 75 HB 0.04 0.16 0.13 -0.04 2.12 2.41 3a75A1 VAL 75 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.80 3a75A1 VAL 75 HG23 0.00 0.00 0.01 -0.04 0.95 0.93 3a75A1 ALA 76 H 0.03 0.56 -0.15 -0.55 8.40 8.30 3a75A1 ALA 76 HA 0.16 0.08 0.32 -0.75 4.34 4.15 3a75A1 ALA 76 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3a75A1 ILE 77 H -0.00 0.68 -0.15 -0.55 8.25 8.23 3a75A1 ILE 77 HA -0.00 -0.01 0.47 -0.75 4.18 3.89 3a75A1 ILE 77 HB -0.03 0.17 0.13 -0.04 1.89 2.12 3a75A1 ILE 77 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.47 3a75A1 ILE 77 HG13 0.00 0.12 0.03 -0.04 1.21 1.32 3a75A1 ILE 77 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.64 3a75A1 ILE 77 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 3a75A1 GLN 78 H -0.10 0.60 -0.18 -0.55 8.47 8.25 3a75A1 GLN 78 HA -0.09 -0.02 0.28 -0.75 4.36 3.77 3a75A1 GLN 78 HB2 -0.17 0.01 0.04 -0.04 2.15 1.99 3a75A1 GLN 78 HB3 -0.37 0.15 0.11 -0.04 2.02 1.87 3a75A1 GLN 78 HG2 -0.32 -0.02 -0.16 -0.04 2.40 1.86 3a75A1 GLN 78 HG3 -0.36 -0.02 -0.44 -0.04 2.39 1.53 3a75A1 GLN 78 HE21 -0.06 0.02 -0.18 -0.04 6.97 6.71 3a75A1 GLN 78 HE22 -0.08 -0.07 0.01 -0.04 7.69 7.52 3a75A1 PHE 79 H -0.09 0.48 -0.25 -0.55 8.34 7.92 3a75A1 PHE 79 HA -0.07 -0.02 0.39 -0.75 4.62 4.17 3a75A1 PHE 79 HB2 -0.13 0.19 0.12 -0.04 3.15 3.29 3a75A1 PHE 79 HB3 -0.22 -0.04 -0.00 -0.04 3.06 2.75 3a75A1 PHE 79 HD2 -0.43 0.04 -0.10 -0.04 7.28 6.75 3a75A1 PHE 79 HE2 -0.28 -0.04 -0.10 -0.04 7.38 6.92 3a75A1 PHE 79 HZ -0.20 -0.03 -0.07 -0.04 7.32 6.97 3a75A1 ALA 80 H 0.08 0.56 -0.17 -0.55 8.40 8.33 3a75A1 ALA 80 HA 0.05 0.02 0.36 -0.75 4.34 4.02 3a75A1 ALA 80 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 3a75A1 LEU 81 H -0.02 0.71 -0.15 -0.55 8.37 8.37 3a75A1 LEU 81 HA -0.10 -0.08 0.38 -0.75 4.35 3.80 3a75A1 LEU 81 HB2 -0.03 0.13 0.04 -0.04 1.64 1.74 3a75A1 LEU 81 HB3 -0.03 0.01 -0.10 -0.04 1.64 1.48 3a75A1 LEU 81 HG -0.03 0.04 -0.02 -0.04 1.64 1.58 3a75A1 LEU 81 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3a75A1 LEU 81 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.73 3a75A1 ASN 82 H 0.05 0.45 -0.33 -0.55 8.53 8.15 3a75A1 ASN 82 HA 0.06 0.22 0.32 -0.75 4.76 4.61 3a75A1 ASN 82 HB2 0.13 0.09 0.14 -0.04 2.88 3.20 3a75A1 ASN 82 HB3 0.37 0.20 0.07 -0.04 2.79 3.39 3a75A1 ASN 82 HD21 0.16 -0.12 0.07 -0.04 7.03 7.09 3a75A1 ASN 82 HD22 0.13 0.17 0.10 -0.04 7.74 8.10 3a75A1 VAL 83 H 0.10 0.29 -0.42 -0.55 8.24 7.66 3a75A1 VAL 83 HA 0.08 0.11 0.72 -0.75 4.13 4.29 3a75A1 VAL 83 HB 0.00 0.05 0.10 -0.04 2.12 2.23 3a75A1 VAL 83 HG13 0.10 -0.03 -0.29 -0.04 0.97 0.70 3a75A1 VAL 83 HG23 0.17 0.05 -0.02 -0.04 0.95 1.12 3a75A1 THR 84 H -0.19 0.52 0.03 -0.55 8.28 8.08 3a75A1 THR 84 HA -0.48 0.19 0.57 -0.75 4.39 3.92 3a75A1 THR 84 HB -1.42 -0.09 0.04 -0.04 4.32 2.81 3a75A1 THR 84 HG23 -1.01 0.00 -0.07 -0.04 1.22 0.10 3a75A1 GLU 85 H -0.07 0.72 -0.20 -0.55 8.60 8.50 3a75A1 GLU 85 HA 0.05 0.06 0.66 -0.75 4.29 4.30 3a75A1 GLU 85 HB2 -0.02 -0.10 -0.07 -0.04 2.09 1.86 3a75A1 GLU 85 HB3 -0.01 0.02 0.16 -0.04 1.99 2.12 3a75A1 GLU 85 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 3a75A1 GLU 85 HG3 0.08 0.03 0.02 -0.04 2.34 2.42 3a75A1 PRO 86 HA 0.05 0.24 0.48 -0.51 4.44 4.70 3a75A1 PRO 86 HB2 0.16 -0.03 -0.04 -0.04 2.28 2.32 3a75A1 PRO 86 HB3 0.18 0.19 0.09 -0.04 2.02 2.44 3a75A1 PRO 86 HG2 0.04 -0.08 -0.05 -0.04 2.03 1.90 3a75A1 PRO 86 HG3 0.34 0.08 -0.04 -0.04 2.03 2.37 3a75A1 PRO 86 HD2 0.14 0.09 -0.35 -0.04 3.68 3.52 3a75A1 PRO 86 HD3 0.16 0.38 -0.44 -0.04 3.65 3.71 3a75A1 MET 87 H -0.04 0.05 -0.38 -0.55 8.47 7.56 3a75A1 MET 87 HA -0.14 0.17 0.49 -0.75 4.52 4.29 3a75A1 MET 87 HB2 -0.22 0.04 0.05 -0.04 2.15 1.98 3a75A1 MET 87 HB3 -0.19 -0.00 -0.01 -0.04 2.03 1.78 3a75A1 MET 87 HG2 -0.07 0.06 -0.37 -0.04 2.63 2.21 3a75A1 MET 87 HG3 -0.08 -0.02 -0.08 -0.04 2.56 2.34 3a75A1 MET 87 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.01 3a75A1 MET 88 H -0.03 0.39 -0.35 -0.55 8.47 7.93 3a75A1 MET 88 HA -0.04 0.22 0.91 -0.75 4.52 4.85 3a75A1 MET 88 HB2 -0.01 0.10 0.03 -0.04 2.15 2.23 3a75A1 MET 88 HB3 -0.01 -0.06 -0.01 -0.04 2.03 1.91 3a75A1 MET 88 HG2 -0.01 -0.08 -0.11 -0.04 2.63 2.38 3a75A1 MET 88 HG3 -0.00 -0.05 -0.04 -0.04 2.56 2.43 3a75A1 MET 88 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.97 3a75A1 SER 89 H -0.01 0.41 0.03 -0.55 8.46 8.35 3a75A1 SER 89 HA -0.02 0.11 0.38 -0.75 4.49 4.21 3a75A1 SER 89 HB2 -0.03 -0.09 0.10 -0.04 3.95 3.89 3a75A1 SER 89 HB3 -0.02 0.11 -0.29 -0.04 3.93 3.70 3a75A1 GLY 90 H -0.03 0.19 0.12 -0.55 8.43 8.16 3a75A1 GLY 90 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 3a75A1 GLY 90 HA3 0.05 0.24 0.68 -0.51 4.01 4.48 3a75A1 ILE 91 H 0.10 0.26 0.11 -0.55 8.25 8.16 3a75A1 ILE 91 HA -0.15 -0.04 0.31 -0.75 4.18 3.55 3a75A1 ILE 91 HB -0.38 -0.00 0.07 -0.04 1.89 1.54 3a75A1 ILE 91 HG12 0.23 -0.01 0.05 -0.04 1.49 1.71 3a75A1 ILE 91 HG13 0.23 0.09 -0.22 -0.04 1.21 1.27 3a75A1 ILE 91 HG23 0.05 0.01 -0.04 -0.04 0.93 0.91 3a75A1 ILE 91 HD13 0.30 0.01 -0.07 -0.04 0.88 1.08 3a75A1 GLY 92 H 0.08 0.05 -0.51 -0.55 8.43 7.50 3a75A1 GLY 92 HA2 0.20 0.16 0.62 -0.51 4.01 4.48 3a75A1 GLY 92 HA3 0.10 0.05 0.23 -0.51 4.01 3.89 3a75A1 GLY 93 H -0.02 0.33 -0.38 -0.55 8.43 7.82 3a75A1 GLY 93 HA2 -0.01 0.31 0.88 -0.51 4.01 4.68 3a75A1 GLY 93 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 3a75A1 GLY 94 H -0.04 0.35 0.24 -0.55 8.43 8.44 3a75A1 GLY 94 HA2 -0.09 -0.04 0.62 -0.51 4.01 3.99 3a75A1 GLY 94 HA3 -0.08 0.21 0.31 -0.51 4.01 3.94 3a75A1 GLY 95 H -0.20 0.19 -0.04 -0.55 8.43 7.84 3a75A1 GLY 95 HA2 -0.14 0.18 0.53 -0.51 4.01 4.07 3a75A1 GLY 95 HA3 -0.09 0.06 0.25 -0.51 4.01 3.72 3a75A1 PHE 96 H 0.10 0.30 0.13 -0.55 8.34 8.32 3a75A1 PHE 96 HA 0.02 0.20 0.91 -0.75 4.62 4.99 3a75A1 PHE 96 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.21 3a75A1 PHE 96 HB3 -0.00 0.03 -0.06 -0.04 3.06 2.99 3a75A1 PHE 96 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 3a75A1 PHE 96 HE2 0.03 0.06 -0.11 -0.04 7.38 7.32 3a75A1 PHE 96 HZ 0.04 0.08 -0.20 -0.04 7.32 7.20 3a75A1 MET 97 H 0.08 0.66 0.19 -0.55 8.47 8.85 3a75A1 MET 97 HA 0.03 0.16 0.92 -0.75 4.52 4.88 3a75A1 MET 97 HB2 0.01 -0.02 -0.09 -0.04 2.15 2.00 3a75A1 MET 97 HB3 0.05 0.00 0.19 -0.04 2.03 2.23 3a75A1 MET 97 HG2 -0.01 0.04 -0.33 -0.04 2.63 2.29 3a75A1 MET 97 HG3 -0.02 0.02 -0.06 -0.04 2.56 2.46 3a75A1 MET 97 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 3a75A1 MET 98 H -0.00 0.20 0.11 -0.55 8.47 8.23 3a75A1 MET 98 HA 0.01 0.29 0.97 -0.75 4.52 5.03 3a75A1 MET 98 HB2 -0.03 -0.04 -0.10 -0.04 2.15 1.94 3a75A1 MET 98 HB3 -0.04 -0.02 0.07 -0.04 2.03 1.99 3a75A1 MET 98 HG2 -0.06 -0.05 -0.37 -0.04 2.63 2.12 3a75A1 MET 98 HG3 -0.05 0.07 -0.17 -0.04 2.56 2.37 3a75A1 MET 98 HE3 -0.16 -0.03 -0.42 -0.04 2.10 1.44 3a75A1 VAL 99 H -0.05 0.72 0.32 -0.55 8.24 8.68 3a75A1 VAL 99 HA -0.21 0.13 0.94 -0.75 4.13 4.23 3a75A1 VAL 99 HB -0.74 0.01 0.04 -0.04 2.12 1.39 3a75A1 VAL 99 HG13 -1.22 -0.02 -0.26 -0.04 0.97 -0.57 3a75A1 VAL 99 HG23 -0.38 0.00 -0.32 -0.04 0.95 0.21 3a75A1 TYR 100 H -0.05 0.20 0.13 -0.55 8.29 8.01 3a75A1 TYR 100 HA -0.03 0.21 0.78 -0.75 4.56 4.77 3a75A1 TYR 100 HB2 -0.03 0.02 -0.02 -0.04 3.06 2.99 3a75A1 TYR 100 HB3 -0.07 -0.04 0.09 -0.04 2.98 2.92 3a75A1 TYR 100 HD2 0.04 -0.05 -0.23 -0.04 7.15 6.87 3a75A1 TYR 100 HE2 0.05 0.15 -0.11 -0.04 6.85 6.90 3a75A1 ASP 101 H -0.46 0.68 0.11 -0.55 8.40 8.17 3a75A1 ASP 101 HA -0.38 0.05 0.68 -0.75 4.63 4.23 3a75A1 ASP 101 HB2 0.02 0.11 0.03 -0.04 2.71 2.83 3a75A1 ASP 101 HB3 -0.09 0.01 0.22 -0.04 2.70 2.80 3a75A1 GLY 102 H -0.21 0.20 0.17 -0.55 8.43 8.04 3a75A1 GLY 102 HA2 -0.18 0.14 0.38 -0.51 4.01 3.85 3a75A1 GLY 102 HA3 -0.05 0.06 0.34 -0.51 4.01 3.85 3a75A1 LYS 103 H -0.07 -0.07 -0.35 -0.55 8.42 7.38 3a75A1 LYS 103 HA 0.00 0.21 0.69 -0.75 4.32 4.46 3a75A1 LYS 103 HB2 0.04 -0.08 0.12 -0.04 1.87 1.91 3a75A1 LYS 103 HB3 0.02 0.07 0.01 -0.04 1.79 1.86 3a75A1 LYS 103 HG2 0.02 0.07 0.01 -0.04 1.46 1.52 3a75A1 LYS 103 HG3 0.01 -0.09 -0.09 -0.04 1.46 1.25 3a75A1 LYS 103 HD2 0.09 -0.07 0.06 -0.04 1.69 1.73 3a75A1 LYS 103 HD3 0.07 0.07 0.03 -0.04 1.68 1.81 3a75A1 LYS 103 HE2 0.07 0.08 0.04 -0.04 2.99 3.14 3a75A1 LYS 103 HE3 0.04 0.04 0.02 -0.04 2.99 3.04 3a75A1 THR 104 H -0.01 -0.02 0.02 -0.55 8.28 7.72 3a75A1 THR 104 HA 0.01 0.25 0.69 -0.75 4.39 4.59 3a75A1 THR 104 HB 0.04 0.05 0.13 -0.04 4.32 4.50 3a75A1 THR 104 HG23 0.04 0.01 0.00 -0.04 1.22 1.23 3a75A1 LYS 105 H -0.16 0.28 -0.24 -0.55 8.42 7.75 3a75A1 LYS 105 HA -0.17 0.09 0.27 -0.75 4.32 3.75 3a75A1 LYS 105 HB2 0.07 0.19 0.15 -0.04 1.87 2.24 3a75A1 LYS 105 HB3 0.18 -0.06 0.12 -0.04 1.79 1.99 3a75A1 LYS 105 HG2 0.03 0.01 -0.71 -0.04 1.46 0.74 3a75A1 LYS 105 HG3 0.06 -0.03 -0.15 -0.04 1.46 1.31 3a75A1 LYS 105 HD2 0.19 -0.06 -0.04 -0.04 1.69 1.74 3a75A1 LYS 105 HD3 0.07 0.02 -0.14 -0.04 1.68 1.59 3a75A1 LYS 105 HE2 0.06 -0.06 -0.04 -0.04 2.99 2.90 3a75A1 LYS 105 HE3 0.08 -0.05 -0.00 -0.04 2.99 2.98 3a75A1 ASP 106 H -0.01 -0.06 -0.48 -0.55 8.40 7.31 3a75A1 ASP 106 HA 0.17 0.18 0.72 -0.75 4.63 4.95 3a75A1 ASP 106 HB2 0.12 -0.08 -0.06 -0.04 2.71 2.64 3a75A1 ASP 106 HB3 0.14 0.05 -0.01 -0.04 2.70 2.84 3a75A1 THR 107 H 0.30 0.23 0.19 -0.55 8.28 8.46 3a75A1 THR 107 HA 0.15 0.34 1.05 -0.75 4.39 5.18 3a75A1 THR 107 HB 0.33 -0.01 0.09 -0.04 4.32 4.70 3a75A1 THR 107 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.95 3a75A1 THR 108 H 0.10 0.51 0.34 -0.55 8.28 8.69 3a75A1 THR 108 HA 0.13 0.26 0.93 -0.75 4.39 4.95 3a75A1 THR 108 HB 0.18 0.05 0.04 -0.04 4.32 4.55 3a75A1 THR 108 HG23 0.19 0.00 -0.30 -0.04 1.22 1.08 3a75A1 ILE 109 H 0.11 0.66 0.27 -0.55 8.25 8.74 3a75A1 ILE 109 HA 0.10 0.31 1.08 -0.75 4.18 4.91 3a75A1 ILE 109 HB 0.09 0.04 0.03 -0.04 1.89 2.02 3a75A1 ILE 109 HG12 0.03 -0.06 -0.27 -0.04 1.49 1.15 3a75A1 ILE 109 HG13 0.02 -0.05 -0.56 -0.04 1.21 0.58 3a75A1 ILE 109 HG23 0.19 -0.04 -0.38 -0.04 0.93 0.66 3a75A1 ILE 109 HD13 -0.02 0.02 -0.33 -0.04 0.88 0.51 3a75A1 ILE 110 H 0.12 0.64 0.28 -0.55 8.25 8.74 3a75A1 ILE 110 HA 0.09 0.19 0.79 -0.75 4.18 4.49 3a75A1 ILE 110 HB 0.10 -0.09 0.21 -0.04 1.89 2.06 3a75A1 ILE 110 HG12 0.33 0.03 -0.03 -0.04 1.49 1.78 3a75A1 ILE 110 HG13 0.26 -0.02 -0.03 -0.04 1.21 1.38 3a75A1 ILE 110 HG23 0.04 0.04 -0.04 -0.04 0.93 0.92 3a75A1 ILE 110 HD13 0.12 0.02 -0.14 -0.04 0.88 0.84 3a75A1 ASP 111 H 0.05 0.78 0.33 -0.55 8.40 9.00 3a75A1 ASP 111 HA -0.10 0.06 0.81 -0.75 4.63 4.64 3a75A1 ASP 111 HB2 0.16 -0.01 0.02 -0.04 2.71 2.85 3a75A1 ASP 111 HB3 0.05 0.03 0.25 -0.04 2.70 3.00 3a75A1 SER 112 H -0.31 0.88 0.35 -0.55 8.46 8.84 3a75A1 SER 112 HA 0.07 0.24 0.80 -0.75 4.49 4.85 3a75A1 SER 112 HB2 -0.10 0.08 -0.01 -0.04 3.95 3.88 3a75A1 SER 112 HB3 -0.08 -0.21 0.05 -0.04 3.93 3.65 3a75A1 ARG 113 H -0.24 0.06 -0.24 -0.55 8.46 7.49 3a75A1 ARG 113 HA -0.15 -0.08 0.34 -0.75 4.34 3.70 3a75A1 ARG 113 HB2 -0.28 -0.08 0.01 -0.04 1.90 1.51 3a75A1 ARG 113 HB3 0.02 0.05 -0.01 -0.04 1.80 1.83 3a75A1 ARG 113 HG2 0.17 -0.02 -0.05 -0.04 1.67 1.73 3a75A1 ARG 113 HG3 0.08 0.28 -0.10 -0.04 1.67 1.88 3a75A1 ARG 113 HD2 0.02 -0.09 0.02 -0.04 3.22 3.12 3a75A1 ARG 113 HD3 0.05 -0.09 -0.08 -0.04 3.22 3.07 3a75A1 GLU 114 H 0.01 -0.02 0.08 -0.55 8.60 8.12 3a75A1 GLU 114 HA 0.04 0.30 0.37 -0.75 4.29 4.25 3a75A1 GLU 114 HB2 0.04 -0.04 -0.10 -0.04 2.09 1.94 3a75A1 GLU 114 HB3 0.02 -0.06 -0.32 -0.04 1.99 1.59 3a75A1 GLU 114 HG2 -0.01 0.12 -0.31 -0.04 2.34 2.11 3a75A1 GLU 114 HG3 -0.05 -0.01 -0.26 -0.04 2.34 1.97 3a75A1 ARG 115 H 0.17 0.27 0.19 -0.55 8.46 8.53 3a75A1 ARG 115 HA 0.11 0.16 0.90 -0.75 4.34 4.76 3a75A1 ARG 115 HB2 0.24 -0.04 0.02 -0.04 1.90 2.09 3a75A1 ARG 115 HB3 0.13 0.06 0.01 -0.04 1.80 1.97 3a75A1 ARG 115 HG2 0.28 0.08 -0.29 -0.04 1.67 1.69 3a75A1 ARG 115 HG3 0.30 0.01 -0.03 -0.04 1.67 1.90 3a75A1 ARG 115 HD2 0.11 0.00 -0.03 -0.04 3.22 3.26 3a75A1 ARG 115 HD3 0.12 -0.04 -0.01 -0.04 3.22 3.25 3a75A1 ALA 116 H 0.03 0.11 0.10 -0.55 8.40 8.09 3a75A1 ALA 116 HA 0.04 0.14 0.46 -0.75 4.34 4.23 3a75A1 ALA 116 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3a75A1 PRO 117 HA 0.06 0.09 0.48 -0.51 4.44 4.56 3a75A1 PRO 117 HB2 0.03 -0.10 -0.07 -0.04 2.28 2.09 3a75A1 PRO 117 HB3 0.04 0.04 0.10 -0.04 2.02 2.15 3a75A1 PRO 117 HG2 0.00 -0.07 -0.06 -0.04 2.03 1.87 3a75A1 PRO 117 HG3 0.01 0.02 -0.00 -0.04 2.03 2.03 3a75A1 PRO 117 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 3a75A1 PRO 117 HD3 0.04 0.31 0.22 -0.04 3.65 4.18 3a75A1 ALA 118 H 0.05 0.06 0.16 -0.55 8.40 8.11 3a75A1 ALA 118 HA 0.05 0.16 0.39 -0.75 4.34 4.17 3a75A1 ALA 118 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 3a75A1 GLY 119 H 0.02 -0.02 -0.31 -0.55 8.43 7.56 3a75A1 GLY 119 HA2 0.00 0.12 0.40 -0.51 4.01 4.02 3a75A1 GLY 119 HA3 0.00 -0.02 0.25 -0.51 4.01 3.74 3a75A1 ALA 120 H -0.01 0.35 -0.55 -0.55 8.40 7.65 3a75A1 ALA 120 HA -0.07 0.02 0.51 -0.75 4.34 4.05 3a75A1 ALA 120 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 3a75A1 THR 121 H -0.12 0.17 0.20 -0.55 8.28 7.98 3a75A1 THR 121 HA -0.03 0.27 0.83 -0.75 4.39 4.70 3a75A1 THR 121 HB -0.03 -0.05 0.03 -0.04 4.32 4.24 3a75A1 THR 121 HG23 -0.02 0.06 -0.24 -0.04 1.22 0.98 3a75A1 PRO 122 HA -0.02 0.09 0.39 -0.51 4.44 4.39 3a75A1 PRO 122 HB2 0.01 0.00 0.06 -0.04 2.28 2.30 3a75A1 PRO 122 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 3a75A1 PRO 122 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 3a75A1 PRO 122 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3a75A1 PRO 122 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 3a75A1 PRO 122 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 3a75A1 ASP 123 H -0.03 0.11 -0.31 -0.55 8.40 7.62 3a75A1 ASP 123 HA 0.00 0.30 1.10 -0.75 4.63 5.28 3a75A1 ASP 123 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 3a75A1 ASP 123 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 3a75A1 MET 124 H -0.16 0.57 -0.27 -0.55 8.47 8.06 3a75A1 MET 124 HA -0.12 0.10 0.40 -0.75 4.52 4.15 3a75A1 MET 124 HB2 -0.30 0.01 0.14 -0.04 2.15 1.96 3a75A1 MET 124 HB3 -0.20 -0.11 0.19 -0.04 2.03 1.87 3a75A1 MET 124 HG2 -0.43 0.28 0.11 -0.04 2.63 2.55 3a75A1 MET 124 HG3 -1.30 0.01 -0.16 -0.04 2.56 1.07 3a75A1 MET 124 HE3 -0.35 0.04 -0.02 -0.04 2.10 1.72 3a75A1 PHE 125 H -0.06 0.10 -0.44 -0.55 8.34 7.39 3a75A1 PHE 125 HA 0.01 0.22 0.81 -0.75 4.62 4.90 3a75A1 PHE 125 HB2 0.02 0.02 0.02 -0.04 3.15 3.17 3a75A1 PHE 125 HB3 0.03 -0.05 0.18 -0.04 3.06 3.18 3a75A1 PHE 125 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 3a75A1 PHE 125 HE2 0.00 -0.02 -0.19 -0.04 7.38 7.13 3a75A1 PHE 125 HZ 0.00 0.09 -0.11 -0.04 7.32 7.26 3a75A1 LEU 126 H 0.05 0.51 -0.30 -0.55 8.37 8.08 3a75A1 LEU 126 HA 0.08 0.10 0.68 -0.75 4.35 4.46 3a75A1 LEU 126 HB2 0.03 0.14 0.05 -0.04 1.64 1.83 3a75A1 LEU 126 HB3 0.04 -0.09 -0.17 -0.04 1.64 1.38 3a75A1 LEU 126 HG 0.07 -0.11 -0.16 -0.04 1.64 1.40 3a75A1 LEU 126 HD13 0.03 0.01 -0.04 -0.04 0.93 0.90 3a75A1 LEU 126 HD23 0.07 0.03 -0.31 -0.04 0.89 0.64 3a75A1 ASP 127 H 0.04 0.84 0.20 -0.55 8.40 8.94 3a75A1 ASP 127 HA 0.03 0.24 0.66 -0.75 4.63 4.81 3a75A1 ASP 127 HB2 0.02 -0.10 0.20 -0.04 2.71 2.79 3a75A1 ASP 127 HB3 0.03 0.11 0.04 -0.04 2.70 2.84 3a75A1 GLU 128 H 0.02 0.16 0.16 -0.55 8.60 8.39 3a75A1 GLU 128 HA 0.01 0.17 0.43 -0.75 4.29 4.14 3a75A1 GLU 128 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3a75A1 GLU 128 HB3 0.01 0.05 0.13 -0.04 1.99 2.13 3a75A1 GLU 128 HG2 0.01 0.01 0.12 -0.04 2.34 2.43 3a75A1 GLU 128 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 3a75A1 ASN 129 H 0.02 -0.02 -0.32 -0.55 8.53 7.66 3a75A1 ASN 129 HA 0.01 0.24 0.76 -0.75 4.76 5.02 3a75A1 ASN 129 HB2 0.01 0.02 0.02 -0.04 2.88 2.89 3a75A1 ASN 129 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 3a75A1 ASN 129 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 3a75A1 ASN 129 HD22 0.01 0.04 0.09 -0.04 7.74 7.84 3a75A1 GLY 130 H 0.02 0.55 -0.41 -0.55 8.43 8.04 3a75A1 GLY 130 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 3a75A1 GLY 130 HA3 0.02 0.14 0.62 -0.51 4.01 4.28 3a75A1 LYS 131 H 0.02 -0.08 -0.24 -0.55 8.42 7.56 3a75A1 LYS 131 HA 0.03 0.21 0.80 -0.75 4.32 4.61 3a75A1 LYS 131 HB2 0.02 0.05 -0.06 -0.04 1.87 1.84 3a75A1 LYS 131 HB3 0.02 -0.11 0.01 -0.04 1.79 1.67 3a75A1 LYS 131 HG2 0.03 0.25 -0.12 -0.04 1.46 1.58 3a75A1 LYS 131 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 3a75A1 LYS 131 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 3a75A1 LYS 131 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 3a75A1 LYS 131 HE2 0.02 0.07 -0.01 -0.04 2.99 3.04 3a75A1 LYS 131 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3a75A1 ALA 132 H 0.04 0.11 0.13 -0.55 8.40 8.13 3a75A1 ALA 132 HA 0.08 0.19 0.52 -0.75 4.34 4.37 3a75A1 ALA 132 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 3a75A1 ILE 133 H 0.10 0.73 0.31 -0.55 8.25 8.85 3a75A1 ILE 133 HA 0.05 0.01 0.47 -0.75 4.18 3.95 3a75A1 ILE 133 HB 0.11 0.04 0.12 -0.04 1.89 2.11 3a75A1 ILE 133 HG12 0.06 -0.09 -0.10 -0.04 1.49 1.32 3a75A1 ILE 133 HG13 0.09 0.04 -0.38 -0.04 1.21 0.92 3a75A1 ILE 133 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 3a75A1 ILE 133 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 3a75A1 PRO 134 HA 0.06 0.02 0.42 -0.51 4.44 4.43 3a75A1 PRO 134 HB2 0.02 -0.07 0.08 -0.04 2.28 2.27 3a75A1 PRO 134 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 3a75A1 PRO 134 HG2 0.02 0.03 0.09 -0.04 2.03 2.14 3a75A1 PRO 134 HG3 0.03 0.08 0.12 -0.04 2.03 2.21 3a75A1 PRO 134 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 3a75A1 PRO 134 HD3 0.03 0.21 0.25 -0.04 3.65 4.11 3a75A1 PHE 135 H 0.17 0.14 0.19 -0.55 8.34 8.29 3a75A1 PHE 135 HA -0.06 0.17 0.42 -0.75 4.62 4.39 3a75A1 PHE 135 HB2 -0.05 0.09 0.16 -0.04 3.15 3.31 3a75A1 PHE 135 HB3 -0.03 -0.07 0.15 -0.04 3.06 3.07 3a75A1 PHE 135 HD2 -0.06 0.00 -0.05 -0.04 7.28 7.12 3a75A1 PHE 135 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.26 3a75A1 PHE 135 HZ -0.04 0.02 -0.03 -0.04 7.32 7.22 3a75A1 SER 136 H 0.12 0.11 -0.06 -0.55 8.46 8.08 3a75A1 SER 136 HA -0.09 0.10 0.30 -0.75 4.49 4.04 3a75A1 SER 136 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 3a75A1 SER 136 HB3 0.08 -0.00 0.09 -0.04 3.93 4.05 3a75A1 GLU 137 H -0.03 0.11 -0.58 -0.55 8.60 7.54 3a75A1 GLU 137 HA -0.02 0.11 0.61 -0.75 4.29 4.23 3a75A1 GLU 137 HB2 0.00 -0.07 0.00 -0.04 2.09 1.98 3a75A1 GLU 137 HB3 -0.00 0.20 0.05 -0.04 1.99 2.20 3a75A1 GLU 137 HG2 0.01 0.04 -0.17 -0.04 2.34 2.18 3a75A1 GLU 137 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 3a75A1 ARG 138 H -0.11 0.46 -0.03 -0.55 8.46 8.23 3a75A1 ARG 138 HA -0.02 -0.01 0.30 -0.75 4.34 3.85 3a75A1 ARG 138 HB2 -0.09 0.17 -0.06 -0.04 1.90 1.88 3a75A1 ARG 138 HB3 -0.34 0.04 0.13 -0.04 1.80 1.58 3a75A1 ARG 138 HG2 -0.47 -0.02 -0.08 -0.04 1.67 1.06 3a75A1 ARG 138 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 3a75A1 ARG 138 HD2 -0.44 -0.03 -0.03 -0.04 3.22 2.67 3a75A1 ARG 138 HD3 -0.68 -0.04 0.01 -0.04 3.22 2.47 3a75A1 VAL 139 H -0.36 0.46 -0.28 -0.55 8.24 7.51 3a75A1 VAL 139 HA -0.28 0.04 0.35 -0.75 4.13 3.49 3a75A1 VAL 139 HB -0.35 0.08 0.02 -0.04 2.12 1.83 3a75A1 VAL 139 HG13 -0.13 -0.01 -0.16 -0.04 0.97 0.63 3a75A1 VAL 139 HG23 -0.84 -0.02 -0.01 -0.04 0.95 0.04 3a75A1 THR 140 H -0.08 0.34 -0.43 -0.55 8.28 7.56 3a75A1 THR 140 HA -0.06 0.15 0.71 -0.75 4.39 4.44 3a75A1 THR 140 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 3a75A1 THR 140 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 3a75A1 LYS 141 H 0.00 0.33 -0.24 -0.55 8.42 7.95 3a75A1 LYS 141 HA 0.10 0.19 0.68 -0.75 4.32 4.54 3a75A1 LYS 141 HB2 0.09 0.18 0.14 -0.04 1.87 2.24 3a75A1 LYS 141 HB3 0.10 -0.19 0.05 -0.04 1.79 1.71 3a75A1 LYS 141 HG2 0.07 0.04 0.08 -0.04 1.46 1.62 3a75A1 LYS 141 HG3 0.05 0.06 -0.02 -0.04 1.46 1.52 3a75A1 LYS 141 HD2 0.09 -0.00 -0.01 -0.04 1.69 1.73 3a75A1 LYS 141 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 3a75A1 LYS 141 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.86 3a75A1 LYS 141 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3a75A1 GLY 142 H 0.13 0.68 0.23 -0.55 8.43 8.93 3a75A1 GLY 142 HA2 0.06 0.08 0.42 -0.51 4.01 4.06 3a75A1 GLY 142 HA3 0.11 -0.01 0.17 -0.51 4.01 3.77 3a75A1 THR 143 H 0.07 0.15 -0.32 -0.55 8.28 7.64 3a75A1 THR 143 HA 0.01 -0.07 0.36 -0.75 4.39 3.93 3a75A1 THR 143 HB -0.14 -0.02 -0.02 -0.04 4.32 4.10 3a75A1 THR 143 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 3a75A1 ALA 144 H 0.12 0.45 -0.68 -0.55 8.40 7.74 3a75A1 ALA 144 HA 0.31 0.06 0.55 -0.75 4.34 4.51 3a75A1 ALA 144 HB3 0.04 0.06 0.02 -0.04 1.41 1.49 3a75A1 VAL 145 H 0.05 0.41 -0.26 -0.55 8.24 7.89 3a75A1 VAL 145 HA 0.02 0.04 0.51 -0.75 4.13 3.95 3a75A1 VAL 145 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 3a75A1 VAL 145 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 3a75A1 VAL 145 HG23 -0.03 0.00 0.03 -0.04 0.95 0.91 3a75A1 GLY 146 H 0.03 0.11 0.16 -0.55 8.43 8.19 3a75A1 GLY 146 HA2 0.05 0.16 0.51 -0.51 4.01 4.23 3a75A1 GLY 146 HA3 0.04 -0.06 0.12 -0.51 4.01 3.60 3a75A1 VAL 147 H 0.07 0.67 0.20 -0.55 8.24 8.62 3a75A1 VAL 147 HA 0.05 0.07 0.43 -0.75 4.13 3.92 3a75A1 VAL 147 HB 0.15 -0.14 0.18 -0.04 2.12 2.27 3a75A1 VAL 147 HG13 0.11 0.04 -0.14 -0.04 0.97 0.95 3a75A1 VAL 147 HG23 0.11 0.03 -0.07 -0.04 0.95 0.97 3a75A1 PRO 148 HA -0.08 0.02 0.29 -0.51 4.44 4.16 3a75A1 PRO 148 HB2 0.23 -0.09 0.09 -0.04 2.28 2.47 3a75A1 PRO 148 HB3 0.05 0.05 0.00 -0.04 2.02 2.08 3a75A1 PRO 148 HG2 0.26 -0.06 0.09 -0.04 2.03 2.28 3a75A1 PRO 148 HG3 0.09 0.21 0.03 -0.04 2.03 2.31 3a75A1 PRO 148 HD2 0.13 -0.01 0.18 -0.04 3.68 3.94 3a75A1 PRO 148 HD3 0.05 0.36 0.35 -0.04 3.65 4.37 3a75A1 GLY 149 H -0.15 0.45 0.32 -0.55 8.43 8.51 3a75A1 GLY 149 HA2 -0.41 0.20 0.97 -0.51 4.01 4.26 3a75A1 GLY 149 HA3 -0.14 0.17 0.29 -0.51 4.01 3.81 3a75A1 THR 150 H -0.11 0.59 0.20 -0.55 8.28 8.41 3a75A1 THR 150 HA -0.09 -0.02 0.26 -0.75 4.39 3.79 3a75A1 THR 150 HB -0.15 0.02 0.01 -0.04 4.32 4.16 3a75A1 THR 150 HG23 -0.18 -0.02 -0.35 -0.04 1.22 0.62 3a75A1 LEU 151 H -0.25 0.26 -0.18 -0.55 8.37 7.66 3a75A1 LEU 151 HA -0.15 0.02 0.32 -0.75 4.35 3.78 3a75A1 LEU 151 HB2 -0.45 0.02 0.07 -0.04 1.64 1.24 3a75A1 LEU 151 HB3 -0.26 0.09 0.03 -0.04 1.64 1.46 3a75A1 LEU 151 HG 0.04 -0.04 -0.16 -0.04 1.64 1.44 3a75A1 LEU 151 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 3a75A1 LEU 151 HD23 -0.13 0.02 -0.05 -0.04 0.89 0.70 3a75A1 LYS 152 H 0.07 0.24 -0.26 -0.55 8.42 7.92 3a75A1 LYS 152 HA -0.01 -0.01 0.40 -0.75 4.32 3.94 3a75A1 LYS 152 HB2 0.06 0.18 0.10 -0.04 1.87 2.17 3a75A1 LYS 152 HB3 0.03 -0.07 -0.09 -0.04 1.79 1.62 3a75A1 LYS 152 HG2 -0.77 -0.07 0.00 -0.04 1.46 0.58 3a75A1 LYS 152 HG3 -0.36 0.18 -0.07 -0.04 1.46 1.16 3a75A1 LYS 152 HD2 -0.12 -0.07 0.04 -0.04 1.69 1.51 3a75A1 LYS 152 HD3 -0.12 -0.14 0.07 -0.04 1.68 1.44 3a75A1 LYS 152 HE2 -0.32 -0.11 -0.01 -0.04 2.99 2.51 3a75A1 LYS 152 HE3 -0.36 0.36 0.03 -0.04 2.99 2.98 3a75A1 GLY 153 H -0.01 0.53 -0.21 -0.55 8.43 8.19 3a75A1 GLY 153 HA2 0.01 0.03 0.46 -0.51 4.01 4.00 3a75A1 GLY 153 HA3 -0.01 0.04 0.20 -0.51 4.01 3.73 3a75A1 LEU 154 H -0.07 0.54 -0.13 -0.55 8.37 8.16 3a75A1 LEU 154 HA -0.04 0.01 0.44 -0.75 4.35 4.01 3a75A1 LEU 154 HB2 -0.11 0.09 0.10 -0.04 1.64 1.68 3a75A1 LEU 154 HB3 -0.13 -0.07 0.02 -0.04 1.64 1.43 3a75A1 LEU 154 HG -0.22 0.28 -0.01 -0.04 1.64 1.65 3a75A1 LEU 154 HD13 -0.81 -0.01 -0.10 -0.04 0.93 -0.04 3a75A1 LEU 154 HD23 -0.20 -0.03 -0.07 -0.04 0.89 0.55 3a75A1 GLU 155 H -0.01 0.55 -0.12 -0.55 8.60 8.48 3a75A1 GLU 155 HA 0.02 -0.04 0.40 -0.75 4.29 3.91 3a75A1 GLU 155 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 3a75A1 GLU 155 HB3 -0.00 0.18 0.23 -0.04 1.99 2.35 3a75A1 GLU 155 HG2 -0.02 0.07 -0.21 -0.04 2.34 2.14 3a75A1 GLU 155 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 3a75A1 GLU 156 H -0.01 0.59 -0.11 -0.55 8.60 8.52 3a75A1 GLU 156 HA -0.06 0.02 0.34 -0.75 4.29 3.84 3a75A1 GLU 156 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 3a75A1 GLU 156 HB3 -0.01 0.09 0.15 -0.04 1.99 2.18 3a75A1 GLU 156 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.17 3a75A1 GLU 156 HG3 -0.12 -0.04 -0.29 -0.04 2.34 1.85 3a75A1 ALA 157 H 0.04 0.55 -0.23 -0.55 8.40 8.21 3a75A1 ALA 157 HA 0.19 0.01 0.38 -0.75 4.34 4.17 3a75A1 ALA 157 HB3 0.21 0.01 0.07 -0.04 1.41 1.66 3a75A1 LEU 158 H 0.05 0.69 -0.06 -0.55 8.37 8.50 3a75A1 LEU 158 HA 0.09 -0.11 0.46 -0.75 4.35 4.04 3a75A1 LEU 158 HB2 0.03 0.13 0.16 -0.04 1.64 1.92 3a75A1 LEU 158 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 3a75A1 LEU 158 HG 0.05 0.13 0.03 -0.04 1.64 1.82 3a75A1 LEU 158 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 3a75A1 LEU 158 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 3a75A1 ASP 159 H -0.03 0.57 -0.16 -0.55 8.40 8.23 3a75A1 ASP 159 HA -0.05 -0.01 0.37 -0.75 4.63 4.19 3a75A1 ASP 159 HB2 -0.06 -0.06 0.08 -0.04 2.71 2.63 3a75A1 ASP 159 HB3 -0.10 0.19 0.18 -0.04 2.70 2.92 3a75A1 LYS 160 H -0.27 0.41 -0.15 -0.55 8.42 7.86 3a75A1 LYS 160 HA -0.40 0.10 0.66 -0.75 4.32 3.93 3a75A1 LYS 160 HB2 -1.14 0.06 0.15 -0.04 1.87 0.90 3a75A1 LYS 160 HB3 -2.20 -0.07 -0.10 -0.04 1.79 -0.62 3a75A1 LYS 160 HG2 -0.58 -0.02 0.02 -0.04 1.46 0.84 3a75A1 LYS 160 HG3 -0.46 0.02 -0.01 -0.04 1.46 0.97 3a75A1 LYS 160 HD2 -0.83 -0.01 -0.09 -0.04 1.69 0.71 3a75A1 LYS 160 HD3 -1.09 -0.04 -0.07 -0.04 1.68 0.44 3a75A1 LYS 160 HE2 -0.23 0.01 -0.06 -0.04 2.99 2.67 3a75A1 LYS 160 HE3 -0.16 -0.03 -0.07 -0.04 2.99 2.69 3a75A1 TRP 161 H 0.01 0.48 0.06 -0.55 7.97 7.97 3a75A1 TRP 161 HA -0.01 0.23 0.94 -0.75 4.62 5.02 3a75A1 TRP 161 HB2 -0.01 -0.02 -0.04 -0.04 3.23 3.12 3a75A1 TRP 161 HB3 -0.02 -0.13 0.11 -0.04 3.23 3.15 3a75A1 TRP 161 HD1 -0.03 -0.01 -0.00 -0.04 7.22 7.13 3a75A1 TRP 161 HE1 -0.04 -0.03 -0.06 -0.04 10.20 10.03 3a75A1 TRP 161 HE3 -0.01 0.07 0.02 -0.04 7.59 7.63 3a75A1 TRP 161 HZ2 -0.01 0.02 -0.10 -0.04 7.44 7.31 3a75A1 TRP 161 HZ3 -0.01 -0.03 -0.06 -0.04 7.13 6.99 3a75A1 TRP 161 HH2 0.00 0.00 -0.13 -0.04 7.19 7.02 3a75A1 GLY 162 H 0.10 0.50 0.19 -0.55 8.43 8.67 3a75A1 GLY 162 HA2 0.11 -0.21 0.45 -0.51 4.01 3.84 3a75A1 GLY 162 HA3 0.07 0.07 0.45 -0.51 4.01 4.09 3a75A1 THR 163 H 0.05 -0.14 0.30 -0.55 8.28 7.94 3a75A1 THR 163 HA 0.03 0.27 0.79 -0.75 4.39 4.73 3a75A1 THR 163 HB 0.03 0.06 0.18 -0.04 4.32 4.55 3a75A1 THR 163 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 3a75A1 ARG 164 H 0.04 -0.03 0.24 -0.55 8.46 8.15 3a75A1 ARG 164 HA 0.02 0.24 0.83 -0.75 4.34 4.67 3a75A1 ARG 164 HB2 0.03 -0.09 0.04 -0.04 1.90 1.85 3a75A1 ARG 164 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 3a75A1 ARG 164 HG2 0.03 -0.14 -0.24 -0.04 1.67 1.27 3a75A1 ARG 164 HG3 0.02 0.02 -0.06 -0.04 1.67 1.61 3a75A1 ARG 164 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3a75A1 ARG 164 HD3 0.02 0.13 0.08 -0.04 3.22 3.40 3a75A1 SER 165 H 0.01 0.14 0.13 -0.55 8.46 8.20 3a75A1 SER 165 HA 0.01 0.22 0.50 -0.75 4.49 4.47 3a75A1 SER 165 HB2 0.00 0.00 0.14 -0.04 3.95 4.05 3a75A1 SER 165 HB3 0.00 0.16 0.09 -0.04 3.93 4.14 3a75A1 MET 166 H 0.01 0.25 0.16 -0.55 8.47 8.34 3a75A1 MET 166 HA 0.04 0.07 0.37 -0.75 4.52 4.25 3a75A1 MET 166 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 3a75A1 MET 166 HB3 -0.00 0.08 0.08 -0.04 2.03 2.14 3a75A1 MET 166 HG2 -0.09 0.05 -0.21 -0.04 2.63 2.34 3a75A1 MET 166 HG3 0.06 -0.04 0.01 -0.04 2.56 2.55 3a75A1 MET 166 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 3a75A1 LYS 167 H -0.02 0.07 -0.25 -0.55 8.42 7.67 3a75A1 LYS 167 HA -0.07 0.09 0.32 -0.75 4.32 3.91 3a75A1 LYS 167 HB2 -0.02 -0.11 0.06 -0.04 1.87 1.76 3a75A1 LYS 167 HB3 -0.02 0.05 -0.07 -0.04 1.79 1.71 3a75A1 LYS 167 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 3a75A1 LYS 167 HG3 -0.02 0.00 0.10 -0.04 1.46 1.50 3a75A1 LYS 167 HD2 -0.01 -0.10 0.03 -0.04 1.69 1.57 3a75A1 LYS 167 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 3a75A1 LYS 167 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.99 3a75A1 LYS 167 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.94 3a75A1 GLN 168 H -0.01 0.04 -0.21 -0.55 8.47 7.74 3a75A1 GLN 168 HA -0.01 0.11 0.49 -0.75 4.36 4.19 3a75A1 GLN 168 HB2 0.00 -0.01 0.11 -0.04 2.15 2.22 3a75A1 GLN 168 HB3 0.00 0.06 0.00 -0.04 2.02 2.04 3a75A1 GLN 168 HG2 -0.00 0.08 0.04 -0.04 2.40 2.47 3a75A1 GLN 168 HG3 -0.00 -0.09 0.06 -0.04 2.39 2.32 3a75A1 GLN 168 HE21 0.01 0.08 0.05 -0.04 6.97 7.07 3a75A1 GLN 168 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 3a75A1 LEU 169 H -0.01 0.48 -0.17 -0.55 8.37 8.13 3a75A1 LEU 169 HA 0.01 0.08 0.36 -0.75 4.35 4.05 3a75A1 LEU 169 HB2 0.06 0.02 -0.00 -0.04 1.64 1.68 3a75A1 LEU 169 HB3 0.09 -0.05 -0.07 -0.04 1.64 1.56 3a75A1 LEU 169 HG 0.03 0.05 -0.12 -0.04 1.64 1.56 3a75A1 LEU 169 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.80 3a75A1 LEU 169 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 3a75A1 ILE 170 H -0.14 0.63 -0.13 -0.55 8.25 8.06 3a75A1 ILE 170 HA -0.39 0.06 0.60 -0.75 4.18 3.69 3a75A1 ILE 170 HB -0.85 -0.02 0.02 -0.04 1.89 1.00 3a75A1 ILE 170 HG12 -0.57 -0.05 -0.12 -0.04 1.49 0.71 3a75A1 ILE 170 HG13 -1.68 -0.05 0.03 -0.04 1.21 -0.53 3a75A1 ILE 170 HG23 -0.25 0.05 -0.11 -0.04 0.93 0.58 3a75A1 ILE 170 HD13 -1.18 0.00 -0.04 -0.04 0.88 -0.38 3a75A1 THR 171 H -0.09 0.34 -0.33 -0.55 8.28 7.65 3a75A1 THR 171 HA -0.04 -0.04 0.29 -0.75 4.39 3.84 3a75A1 THR 171 HB -0.02 0.17 0.13 -0.04 4.32 4.56 3a75A1 THR 171 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 3a75A1 PRO 172 HA 0.02 0.06 0.47 -0.51 4.44 4.48 3a75A1 PRO 172 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 3a75A1 PRO 172 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 3a75A1 PRO 172 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 3a75A1 PRO 172 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 3a75A1 PRO 172 HD2 -0.02 0.29 -0.35 -0.04 3.68 3.57 3a75A1 PRO 172 HD3 -0.02 0.28 0.01 -0.04 3.65 3.89 3a75A1 SER 173 H 0.01 0.37 -0.34 -0.55 8.46 7.95 3a75A1 SER 173 HA 0.08 0.06 0.54 -0.75 4.49 4.41 3a75A1 SER 173 HB2 0.05 0.13 -0.01 -0.04 3.95 4.08 3a75A1 SER 173 HB3 0.37 0.01 -0.13 -0.04 3.93 4.13 3a75A1 ILE 174 H 0.06 0.41 -0.16 -0.55 8.25 8.01 3a75A1 ILE 174 HA 0.14 0.00 0.51 -0.75 4.18 4.08 3a75A1 ILE 174 HB 0.03 0.20 0.17 -0.04 1.89 2.25 3a75A1 ILE 174 HG12 0.15 -0.02 -0.02 -0.04 1.49 1.56 3a75A1 ILE 174 HG13 0.11 0.05 -0.10 -0.04 1.21 1.23 3a75A1 ILE 174 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 3a75A1 ILE 174 HD13 -0.02 0.00 -0.20 -0.04 0.88 0.62 3a75A1 LYS 175 H 0.04 0.47 -0.18 -0.55 8.42 8.20 3a75A1 LYS 175 HA 0.03 -0.00 0.43 -0.75 4.32 4.03 3a75A1 LYS 175 HB2 0.03 0.18 0.14 -0.04 1.87 2.18 3a75A1 LYS 175 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 3a75A1 LYS 175 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 3a75A1 LYS 175 HG3 0.02 0.19 0.09 -0.04 1.46 1.72 3a75A1 LYS 175 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 3a75A1 LYS 175 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3a75A1 LYS 175 HE2 0.01 -0.01 -0.13 -0.04 2.99 2.81 3a75A1 LYS 175 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 3a75A1 LEU 176 H 0.06 0.32 -0.19 -0.55 8.37 8.00 3a75A1 LEU 176 HA 0.10 0.17 0.30 -0.75 4.35 4.17 3a75A1 LEU 176 HB2 0.04 -0.00 0.11 -0.04 1.64 1.75 3a75A1 LEU 176 HB3 0.06 -0.01 -0.14 -0.04 1.64 1.51 3a75A1 LEU 176 HG 0.01 0.01 -0.04 -0.04 1.64 1.57 3a75A1 LEU 176 HD13 0.04 0.09 -0.02 -0.04 0.93 0.99 3a75A1 LEU 176 HD23 -0.09 -0.03 -0.07 -0.04 0.89 0.67 3a75A1 ALA 177 H 0.05 0.43 -0.31 -0.55 8.40 8.03 3a75A1 ALA 177 HA 0.04 0.06 0.52 -0.75 4.34 4.21 3a75A1 ALA 177 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 3a75A1 GLU 178 H 0.01 0.70 -0.01 -0.55 8.60 8.75 3a75A1 GLU 178 HA -0.02 -0.06 0.34 -0.75 4.29 3.79 3a75A1 GLU 178 HB2 -0.00 0.15 0.15 -0.04 2.09 2.35 3a75A1 GLU 178 HB3 0.01 0.01 0.12 -0.04 1.99 2.08 3a75A1 GLU 178 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.23 3a75A1 GLU 178 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.25 3a75A1 LYS 179 H 0.03 0.68 0.05 -0.55 8.42 8.62 3a75A1 LYS 179 HA 0.00 0.10 0.71 -0.75 4.32 4.38 3a75A1 LYS 179 HB2 0.03 0.15 0.09 -0.04 1.87 2.09 3a75A1 LYS 179 HB3 0.02 -0.04 0.11 -0.04 1.79 1.85 3a75A1 LYS 179 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 3a75A1 LYS 179 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.27 3a75A1 LYS 179 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3a75A1 LYS 179 HD3 0.02 0.02 0.00 -0.04 1.68 1.69 3a75A1 LYS 179 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 3a75A1 LYS 179 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3a75A1 GLY 180 H 0.04 0.07 -0.56 -0.55 8.43 7.44 3a75A1 GLY 180 HA2 0.05 0.27 0.51 -0.51 4.01 4.33 3a75A1 GLY 180 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.75 3a75A1 PHE 181 H -0.28 0.37 0.33 -0.55 8.34 8.20 3a75A1 PHE 181 HA 0.03 0.11 0.55 -0.75 4.62 4.55 3a75A1 PHE 181 HB2 0.04 -0.04 0.11 -0.04 3.15 3.23 3a75A1 PHE 181 HB3 0.02 0.06 -0.17 -0.04 3.06 2.93 3a75A1 PHE 181 HD2 0.04 0.15 -0.17 -0.04 7.28 7.25 3a75A1 PHE 181 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 3a75A1 PHE 181 HZ 0.03 0.04 0.04 -0.04 7.32 7.40 3a75A1 PRO 182 HA -0.08 0.31 0.54 -0.51 4.44 4.69 3a75A1 PRO 182 HB2 0.06 -0.01 -0.01 -0.04 2.28 2.28 3a75A1 PRO 182 HB3 0.03 0.06 0.06 -0.04 2.02 2.14 3a75A1 PRO 182 HG2 0.17 -0.06 0.12 -0.04 2.03 2.23 3a75A1 PRO 182 HG3 0.10 0.02 0.08 -0.04 2.03 2.19 3a75A1 PRO 182 HD2 0.28 0.04 0.23 -0.04 3.68 4.19 3a75A1 PRO 182 HD3 0.12 0.15 0.17 -0.04 3.65 4.05 3a75A1 ILE 183 H -0.08 0.81 0.23 -0.55 8.25 8.66 3a75A1 ILE 183 HA 0.19 0.11 0.82 -0.75 4.18 4.55 3a75A1 ILE 183 HB 0.09 -0.15 0.01 -0.04 1.89 1.81 3a75A1 ILE 183 HG12 -0.01 0.13 0.05 -0.04 1.49 1.61 3a75A1 ILE 183 HG13 0.04 -0.07 -0.40 -0.04 1.21 0.73 3a75A1 ILE 183 HG23 -0.17 0.07 -0.04 -0.04 0.93 0.74 3a75A1 ILE 183 HD13 0.03 -0.01 -0.43 -0.04 0.88 0.43 3a75A1 ASP 184 H 0.17 0.10 0.18 -0.55 8.40 8.30 3a75A1 ASP 184 HA 0.06 0.17 0.57 -0.75 4.63 4.68 3a75A1 ASP 184 HB2 0.04 -0.17 0.26 -0.04 2.71 2.80 3a75A1 ASP 184 HB3 0.07 0.15 0.16 -0.04 2.70 3.03 3a75A1 SER 185 H 0.04 0.19 0.20 -0.55 8.46 8.34 3a75A1 SER 185 HA 0.03 0.12 0.47 -0.75 4.49 4.36 3a75A1 SER 185 HB2 0.02 0.08 0.05 -0.04 3.95 4.06 3a75A1 SER 185 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 3a75A1 VAL 186 H 0.04 0.08 0.01 -0.55 8.24 7.82 3a75A1 VAL 186 HA 0.04 0.12 0.36 -0.75 4.13 3.89 3a75A1 VAL 186 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 3a75A1 VAL 186 HG13 0.04 0.03 -0.13 -0.04 0.97 0.86 3a75A1 VAL 186 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 3a75A1 LEU 187 H 0.08 0.05 -0.17 -0.55 8.37 7.79 3a75A1 LEU 187 HA 0.06 0.06 0.42 -0.75 4.35 4.13 3a75A1 LEU 187 HB2 0.15 0.02 0.12 -0.04 1.64 1.88 3a75A1 LEU 187 HB3 0.13 -0.04 0.06 -0.04 1.64 1.75 3a75A1 LEU 187 HG 0.12 0.07 -0.19 -0.04 1.64 1.60 3a75A1 LEU 187 HD13 0.08 -0.01 0.01 -0.04 0.93 0.96 3a75A1 LEU 187 HD23 0.26 0.04 0.01 -0.04 0.89 1.15 3a75A1 ALA 188 H 0.06 0.27 -0.42 -0.55 8.40 7.76 3a75A1 ALA 188 HA 0.05 0.17 0.29 -0.75 4.34 4.09 3a75A1 ALA 188 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 3a75A1 GLU 189 H 0.04 0.45 -0.18 -0.55 8.60 8.37 3a75A1 GLU 189 HA 0.03 0.01 0.42 -0.75 4.29 4.00 3a75A1 GLU 189 HB2 0.04 0.11 0.20 -0.04 2.09 2.41 3a75A1 GLU 189 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 3a75A1 GLU 189 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 3a75A1 GLU 189 HG3 0.03 0.34 0.09 -0.04 2.34 2.76 3a75A1 ALA 190 H 0.06 0.59 0.03 -0.55 8.40 8.52 3a75A1 ALA 190 HA 0.20 -0.01 0.34 -0.75 4.34 4.11 3a75A1 ALA 190 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3a75A1 ILE 191 H 0.04 0.58 -0.29 -0.55 8.25 8.03 3a75A1 ILE 191 HA -0.00 -0.04 0.25 -0.75 4.18 3.64 3a75A1 ILE 191 HB 0.06 0.18 0.16 -0.04 1.89 2.25 3a75A1 ILE 191 HG12 -0.07 -0.08 -0.00 -0.04 1.49 1.30 3a75A1 ILE 191 HG13 0.01 0.13 0.06 -0.04 1.21 1.37 3a75A1 ILE 191 HG23 0.11 -0.03 -0.05 -0.04 0.93 0.91 3a75A1 ILE 191 HD13 0.24 -0.01 -0.03 -0.04 0.88 1.05 3a75A1 SER 192 H 0.04 0.55 -0.04 -0.55 8.46 8.46 3a75A1 SER 192 HA 0.02 0.03 0.46 -0.75 4.49 4.24 3a75A1 SER 192 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 3a75A1 SER 192 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 3a75A1 ASP 193 H 0.02 0.80 -0.00 -0.55 8.40 8.67 3a75A1 ASP 193 HA -0.13 -0.03 0.46 -0.75 4.63 4.18 3a75A1 ASP 193 HB2 0.04 0.12 0.13 -0.04 2.71 2.96 3a75A1 ASP 193 HB3 -0.41 -0.07 -0.00 -0.04 2.70 2.18 3a75A1 TYR 194 H 0.13 0.65 -0.24 -0.55 8.29 8.29 3a75A1 TYR 194 HA -0.02 0.11 0.90 -0.75 4.56 4.79 3a75A1 TYR 194 HB2 -0.07 0.14 0.04 -0.04 3.06 3.14 3a75A1 TYR 194 HB3 -0.06 -0.10 0.14 -0.04 2.98 2.92 3a75A1 TYR 194 HD2 -0.04 0.11 0.03 -0.04 7.15 7.22 3a75A1 TYR 194 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.73 3a75A1 GLN 195 H 0.01 0.44 -0.34 -0.55 8.47 8.04 3a75A1 GLN 195 HA 0.05 0.03 0.34 -0.75 4.36 4.03 3a75A1 GLN 195 HB2 0.02 0.16 0.24 -0.04 2.15 2.52 3a75A1 GLN 195 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 3a75A1 GLN 195 HG2 0.03 -0.05 -0.11 -0.04 2.40 2.22 3a75A1 GLN 195 HG3 0.04 0.00 0.00 -0.04 2.39 2.39 3a75A1 GLN 195 HE21 0.01 -0.05 0.06 -0.04 6.97 6.96 3a75A1 GLN 195 HE22 0.02 0.10 0.03 -0.04 7.69 7.80 3a75A1 GLU 196 H 0.00 0.17 -0.22 -0.55 8.60 8.00 3a75A1 GLU 196 HA 0.02 0.09 0.36 -0.75 4.29 4.00 3a75A1 GLU 196 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 3a75A1 GLU 196 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 3a75A1 GLU 196 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3a75A1 GLU 196 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 3a75A1 LYS 197 H 0.05 0.18 -0.14 -0.55 8.42 7.96 3a75A1 LYS 197 HA 0.04 0.12 0.49 -0.75 4.32 4.21 3a75A1 LYS 197 HB2 0.02 0.03 0.01 -0.04 1.87 1.88 3a75A1 LYS 197 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 3a75A1 LYS 197 HG2 0.13 -0.03 0.11 -0.04 1.46 1.64 3a75A1 LYS 197 HG3 0.07 0.04 -0.05 -0.04 1.46 1.47 3a75A1 LYS 197 HD2 0.11 0.00 -0.01 -0.04 1.69 1.76 3a75A1 LYS 197 HD3 0.46 -0.03 0.01 -0.04 1.68 2.08 3a75A1 LYS 197 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.82 3a75A1 LYS 197 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 3a75A1 LEU 198 H 0.05 0.43 -0.22 -0.55 8.37 8.09 3a75A1 LEU 198 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 3a75A1 LEU 198 HB2 0.06 0.14 0.05 -0.04 1.64 1.85 3a75A1 LEU 198 HB3 0.10 -0.09 -0.15 -0.04 1.64 1.46 3a75A1 LEU 198 HG 0.02 0.17 -0.03 -0.04 1.64 1.76 3a75A1 LEU 198 HD13 -0.05 -0.00 -0.16 -0.04 0.93 0.67 3a75A1 LEU 198 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.69 3a75A1 SER 199 H 0.05 0.73 -0.07 -0.55 8.46 8.63 3a75A1 SER 199 HA 0.05 -0.01 0.33 -0.75 4.49 4.11 3a75A1 SER 199 HB2 0.03 -0.06 0.14 -0.04 3.95 4.01 3a75A1 SER 199 HB3 0.04 0.08 0.11 -0.04 3.93 4.12 3a75A1 ARG 200 H 0.06 0.19 -0.97 -0.55 8.46 7.19 3a75A1 ARG 200 HA 0.07 0.14 0.81 -0.75 4.34 4.61 3a75A1 ARG 200 HB2 0.11 0.09 0.01 -0.04 1.90 2.07 3a75A1 ARG 200 HB3 0.12 -0.07 0.15 -0.04 1.80 1.96 3a75A1 ARG 200 HG2 0.05 -0.08 -0.04 -0.04 1.67 1.55 3a75A1 ARG 200 HG3 0.05 0.23 0.04 -0.04 1.67 1.95 3a75A1 ARG 200 HD2 0.04 -0.10 0.02 -0.04 3.22 3.14 3a75A1 ARG 200 HD3 0.08 -0.00 0.04 -0.04 3.22 3.29 3a75A1 THR 201 H 0.07 0.45 0.00 -0.55 8.28 8.26 3a75A1 THR 201 HA 0.24 0.27 0.97 -0.75 4.39 5.11 3a75A1 THR 201 HB -0.05 -0.07 0.20 -0.04 4.32 4.36 3a75A1 THR 201 HG23 -0.09 0.09 -0.12 -0.04 1.22 1.05 3a75A1 ALA 202 H 0.08 0.20 0.17 -0.55 8.40 8.30 3a75A1 ALA 202 HA 0.04 0.13 0.45 -0.75 4.34 4.21 3a75A1 ALA 202 HB3 0.03 0.01 0.10 -0.04 1.41 1.52 3a75A1 ALA 203 H 0.05 0.07 -0.43 -0.55 8.40 7.54 3a75A1 ALA 203 HA 0.09 -0.00 0.34 -0.75 4.34 4.02 3a75A1 ALA 203 HB3 0.14 0.05 0.07 -0.04 1.41 1.63 3a75A1 LYS 204 H 0.07 0.53 -0.44 -0.55 8.42 8.02 3a75A1 LYS 204 HA 0.10 -0.09 0.18 -0.75 4.32 3.77 3a75A1 LYS 204 HB2 0.04 0.08 0.00 -0.04 1.87 1.95 3a75A1 LYS 204 HB3 0.06 0.04 -0.03 -0.04 1.79 1.81 3a75A1 LYS 204 HG2 0.05 0.26 0.09 -0.04 1.46 1.81 3a75A1 LYS 204 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.22 3a75A1 LYS 204 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 3a75A1 LYS 204 HD3 0.04 0.20 0.01 -0.04 1.68 1.89 3a75A1 LYS 204 HE2 0.04 0.04 -0.15 -0.04 2.99 2.88 3a75A1 LYS 204 HE3 0.03 -0.10 -0.06 -0.04 2.99 2.82 3a75A1 ASP 205 H 0.01 0.43 -0.29 -0.55 8.40 8.00 3a75A1 ASP 205 HA -0.02 0.27 0.44 -0.75 4.63 4.57 3a75A1 ASP 205 HB2 -0.03 0.01 0.07 -0.04 2.71 2.72 3a75A1 ASP 205 HB3 -0.03 -0.06 0.08 -0.04 2.70 2.65 3a75A1 VAL 206 H -0.09 0.29 -0.31 -0.55 8.24 7.59 3a75A1 VAL 206 HA -0.22 0.18 0.89 -0.75 4.13 4.22 3a75A1 VAL 206 HB -0.45 0.06 0.16 -0.04 2.12 1.85 3a75A1 VAL 206 HG13 -0.91 0.02 -0.07 -0.04 0.97 -0.03 3a75A1 VAL 206 HG23 -0.17 -0.03 -0.01 -0.04 0.95 0.70 3a75A1 PHE 207 H -0.04 0.38 0.09 -0.55 8.34 8.22 3a75A1 PHE 207 HA -0.01 0.15 0.75 -0.75 4.62 4.75 3a75A1 PHE 207 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 3a75A1 PHE 207 HB3 0.01 -0.05 0.02 -0.04 3.06 3.01 3a75A1 PHE 207 HD2 -0.00 0.05 -0.00 -0.04 7.28 7.29 3a75A1 PHE 207 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 3a75A1 PHE 207 HZ 0.01 0.01 -0.06 -0.04 7.32 7.25 3a75A1 LEU 208 H 0.07 0.28 -0.18 -0.55 8.37 7.99 3a75A1 LEU 208 HA 0.06 0.21 0.53 -0.75 4.35 4.40 3a75A1 LEU 208 HB2 0.05 0.11 0.06 -0.04 1.64 1.82 3a75A1 LEU 208 HB3 0.04 -0.04 -0.28 -0.04 1.64 1.33 3a75A1 LEU 208 HG 0.12 -0.13 -0.28 -0.04 1.64 1.31 3a75A1 LEU 208 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 3a75A1 LEU 208 HD23 0.08 0.05 -0.27 -0.04 0.89 0.70 3a75A1 PRO 209 HA -0.03 0.10 0.21 -0.51 4.44 4.21 3a75A1 PRO 209 HB2 -0.01 -0.21 0.08 -0.04 2.28 2.11 3a75A1 PRO 209 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 3a75A1 PRO 209 HG2 -0.02 -0.07 -0.01 -0.04 2.03 1.89 3a75A1 PRO 209 HG3 -0.05 0.11 -0.01 -0.04 2.03 2.05 3a75A1 PRO 209 HD2 0.02 0.47 -0.01 -0.04 3.68 4.11 3a75A1 PRO 209 HD3 0.01 0.03 -0.94 -0.04 3.65 2.71 3a75A1 ASN 210 H -0.00 -0.03 0.00 -0.55 8.53 7.95 3a75A1 ASN 210 HA -0.00 0.16 0.74 -0.75 4.76 4.90 3a75A1 ASN 210 HB2 -0.00 -0.16 0.21 -0.04 2.88 2.89 3a75A1 ASN 210 HB3 -0.00 0.02 0.09 -0.04 2.79 2.86 3a75A1 ASN 210 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3a75A1 ASN 210 HD22 -0.01 0.04 0.03 -0.04 7.74 7.77 3a75A1 GLY 211 H 0.01 -0.14 0.13 -0.55 8.43 7.89 3a75A1 GLY 211 HA2 0.02 0.35 0.78 -0.51 4.01 4.64 3a75A1 GLY 211 HA3 0.01 -0.06 0.26 -0.51 4.01 3.71 3a75A1 GLU 212 H 0.01 -0.19 -0.01 -0.55 8.60 7.86 3a75A1 GLU 212 HA 0.02 0.27 0.89 -0.75 4.29 4.71 3a75A1 GLU 212 HB2 0.01 -0.18 0.05 -0.04 2.09 1.93 3a75A1 GLU 212 HB3 0.01 0.07 -0.10 -0.04 1.99 1.93 3a75A1 GLU 212 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 3a75A1 GLU 212 HG3 0.01 0.12 0.06 -0.04 2.34 2.49 3a75A1 PRO 213 HA 0.06 0.28 0.60 -0.51 4.44 4.88 3a75A1 PRO 213 HB2 0.04 0.10 -0.05 -0.04 2.28 2.33 3a75A1 PRO 213 HB3 0.05 0.04 -0.04 -0.04 2.02 2.03 3a75A1 PRO 213 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 3a75A1 PRO 213 HG3 0.02 0.01 0.08 -0.04 2.03 2.11 3a75A1 PRO 213 HD2 0.02 0.03 0.27 -0.04 3.68 3.96 3a75A1 PRO 213 HD3 0.03 0.21 0.12 -0.04 3.65 3.97 3a75A1 LEU 214 H 0.07 0.39 0.27 -0.55 8.37 8.56 3a75A1 LEU 214 HA 0.01 -0.03 0.44 -0.75 4.35 4.01 3a75A1 LEU 214 HB2 0.06 -0.06 0.10 -0.04 1.64 1.70 3a75A1 LEU 214 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 3a75A1 LEU 214 HG 0.01 0.15 0.11 -0.04 1.64 1.87 3a75A1 LEU 214 HD13 -0.04 0.02 0.08 -0.04 0.93 0.95 3a75A1 LEU 214 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 3a75A1 LYS 215 H 0.01 0.05 0.18 -0.55 8.42 8.10 3a75A1 LYS 215 HA 0.02 0.19 0.86 -0.75 4.32 4.64 3a75A1 LYS 215 HB2 0.01 -0.03 0.13 -0.04 1.87 1.93 3a75A1 LYS 215 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 3a75A1 LYS 215 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 3a75A1 LYS 215 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3a75A1 LYS 215 HD2 0.02 0.17 -0.30 -0.04 1.69 1.53 3a75A1 LYS 215 HD3 0.01 -0.08 0.01 -0.04 1.68 1.58 3a75A1 LYS 215 HE2 0.01 -0.09 -0.00 -0.04 2.99 2.86 3a75A1 LYS 215 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 3a75A1 GLU 216 H 0.02 0.06 0.13 -0.55 8.60 8.26 3a75A1 GLU 216 HA 0.03 0.23 0.26 -0.75 4.29 4.06 3a75A1 GLU 216 HB2 0.03 -0.03 0.03 -0.04 2.09 2.07 3a75A1 GLU 216 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 3a75A1 GLU 216 HG2 0.03 0.08 -0.07 -0.04 2.34 2.34 3a75A1 GLU 216 HG3 0.04 -0.15 -0.15 -0.04 2.34 2.04 3a75A1 GLY 217 H 0.03 0.81 0.32 -0.55 8.43 9.04 3a75A1 GLY 217 HA2 0.02 -0.06 0.39 -0.51 4.01 3.85 3a75A1 GLY 217 HA3 0.01 0.08 0.61 -0.51 4.01 4.21 3a75A1 ASP 218 H -0.01 0.49 -0.49 -0.55 8.40 7.85 3a75A1 ASP 218 HA -0.03 0.01 0.45 -0.75 4.63 4.31 3a75A1 ASP 218 HB2 -0.03 0.09 0.07 -0.04 2.71 2.80 3a75A1 ASP 218 HB3 -0.04 0.06 0.09 -0.04 2.70 2.77 3a75A1 THR 219 H -0.06 0.10 0.19 -0.55 8.28 7.96 3a75A1 THR 219 HA -0.16 0.18 0.58 -0.75 4.39 4.24 3a75A1 THR 219 HB -0.06 -0.05 0.12 -0.04 4.32 4.29 3a75A1 THR 219 HG23 -0.08 -0.00 -0.25 -0.04 1.22 0.84 3a75A1 LEU 220 H -0.49 0.66 0.36 -0.55 8.37 8.35 3a75A1 LEU 220 HA -0.20 0.17 0.87 -0.75 4.35 4.43 3a75A1 LEU 220 HB2 -0.28 -0.03 0.04 -0.04 1.64 1.33 3a75A1 LEU 220 HB3 -0.88 -0.00 0.18 -0.04 1.64 0.89 3a75A1 LEU 220 HG -0.14 -0.03 -0.36 -0.04 1.64 1.07 3a75A1 LEU 220 HD13 -0.26 -0.02 0.00 -0.04 0.93 0.61 3a75A1 LEU 220 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 3a75A1 ILE 221 H -0.15 0.27 0.20 -0.55 8.25 8.01 3a75A1 ILE 221 HA -0.07 0.24 0.92 -0.75 4.18 4.51 3a75A1 ILE 221 HB -0.09 -0.02 0.10 -0.04 1.89 1.85 3a75A1 ILE 221 HG12 -0.04 0.13 -0.31 -0.04 1.49 1.23 3a75A1 ILE 221 HG13 -0.08 -0.06 -0.53 -0.04 1.21 0.50 3a75A1 ILE 221 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.75 3a75A1 ILE 221 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 3a75A1 GLN 222 H -0.05 0.93 0.21 -0.55 8.47 9.01 3a75A1 GLN 222 HA -0.13 0.16 0.94 -0.75 4.36 4.58 3a75A1 GLN 222 HB2 -0.07 -0.00 0.19 -0.04 2.15 2.23 3a75A1 GLN 222 HB3 -0.10 -0.16 0.14 -0.04 2.02 1.85 3a75A1 GLN 222 HG2 -0.20 0.04 -0.10 -0.04 2.40 2.10 3a75A1 GLN 222 HG3 -0.08 0.00 -0.56 -0.04 2.39 1.71 3a75A1 GLN 222 HE21 0.21 0.43 0.14 -0.04 6.97 7.72 3a75A1 GLN 222 HE22 0.19 0.00 -0.08 -0.04 7.69 7.76 3a75A1 LYS 223 H -0.08 0.30 -0.08 -0.55 8.42 8.01 3a75A1 LYS 223 HA -0.05 0.10 0.35 -0.75 4.32 3.96 3a75A1 LYS 223 HB2 -0.05 0.01 0.11 -0.04 1.87 1.90 3a75A1 LYS 223 HB3 -0.04 -0.00 -0.03 -0.04 1.79 1.68 3a75A1 LYS 223 HG2 -0.05 0.06 0.03 -0.04 1.46 1.47 3a75A1 LYS 223 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 3a75A1 LYS 223 HD2 -0.03 -0.07 0.04 -0.04 1.69 1.59 3a75A1 LYS 223 HD3 -0.03 -0.01 0.07 -0.04 1.68 1.67 3a75A1 LYS 223 HE2 -0.02 0.22 0.07 -0.04 2.99 3.22 3a75A1 LYS 223 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 3a75A1 ASP 224 H -0.06 0.18 -0.09 -0.55 8.40 7.88 3a75A1 ASP 224 HA -0.03 0.10 0.47 -0.75 4.63 4.42 3a75A1 ASP 224 HB2 -0.04 0.01 0.06 -0.04 2.71 2.71 3a75A1 ASP 224 HB3 -0.01 0.02 0.00 -0.04 2.70 2.68 3a75A1 LEU 225 H -0.11 0.13 -0.29 -0.55 8.37 7.57 3a75A1 LEU 225 HA -0.16 0.03 0.33 -0.75 4.35 3.80 3a75A1 LEU 225 HB2 -0.14 0.01 0.06 -0.04 1.64 1.53 3a75A1 LEU 225 HB3 -0.22 0.17 0.09 -0.04 1.64 1.63 3a75A1 LEU 225 HG -1.08 -0.04 -0.16 -0.04 1.64 0.31 3a75A1 LEU 225 HD13 -0.18 -0.02 0.00 -0.04 0.93 0.69 3a75A1 LEU 225 HD23 -0.15 0.02 -0.07 -0.04 0.89 0.65 3a75A1 ALA 226 H -0.15 0.51 -0.25 -0.55 8.40 7.97 3a75A1 ALA 226 HA -0.17 0.00 0.45 -0.75 4.34 3.87 3a75A1 ALA 226 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 3a75A1 LYS 227 H -0.06 0.43 -0.29 -0.55 8.42 7.95 3a75A1 LYS 227 HA -0.00 0.01 0.39 -0.75 4.32 3.96 3a75A1 LYS 227 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 3a75A1 LYS 227 HB3 -0.01 0.17 0.22 -0.04 1.79 2.13 3a75A1 LYS 227 HG2 0.02 -0.02 -0.35 -0.04 1.46 1.06 3a75A1 LYS 227 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3a75A1 LYS 227 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 3a75A1 LYS 227 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 3a75A1 LYS 227 HE2 0.01 0.00 0.03 -0.04 2.99 3.00 3a75A1 LYS 227 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 3a75A1 THR 228 H -0.04 0.58 -0.07 -0.55 8.28 8.21 3a75A1 THR 228 HA 0.01 0.01 0.46 -0.75 4.39 4.12 3a75A1 THR 228 HB -0.04 0.12 0.16 -0.04 4.32 4.51 3a75A1 THR 228 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.97 3a75A1 PHE 229 H 0.03 0.69 -0.12 -0.55 8.34 8.38 3a75A1 PHE 229 HA -0.11 -0.04 0.36 -0.75 4.62 4.07 3a75A1 PHE 229 HB2 -0.07 0.14 0.16 -0.04 3.15 3.34 3a75A1 PHE 229 HB3 -0.16 -0.05 -0.09 -0.04 3.06 2.72 3a75A1 PHE 229 HD2 -0.07 -0.05 -0.21 -0.04 7.28 6.90 3a75A1 PHE 229 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.33 3a75A1 PHE 229 HZ 0.16 -0.01 -0.04 -0.04 7.32 7.39 3a75A1 LYS 230 H 0.08 0.69 -0.16 -0.55 8.42 8.47 3a75A1 LYS 230 HA 0.01 -0.02 0.43 -0.75 4.32 3.98 3a75A1 LYS 230 HB2 0.02 0.15 0.17 -0.04 1.87 2.16 3a75A1 LYS 230 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3a75A1 LYS 230 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 3a75A1 LYS 230 HG3 0.03 0.15 0.07 -0.04 1.46 1.67 3a75A1 LYS 230 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3a75A1 LYS 230 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 3a75A1 LYS 230 HE2 -0.00 0.06 -0.37 -0.04 2.99 2.64 3a75A1 LYS 230 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3a75A1 LEU 231 H 0.03 0.53 -0.26 -0.55 8.37 8.13 3a75A1 LEU 231 HA 0.01 -0.00 0.44 -0.75 4.35 4.05 3a75A1 LEU 231 HB2 0.01 0.19 0.23 -0.04 1.64 2.03 3a75A1 LEU 231 HB3 0.02 -0.09 0.01 -0.04 1.64 1.54 3a75A1 LEU 231 HG 0.02 0.13 0.03 -0.04 1.64 1.78 3a75A1 LEU 231 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 3a75A1 LEU 231 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3a75A1 ILE 232 H 0.02 0.59 -0.09 -0.55 8.25 8.22 3a75A1 ILE 232 HA 0.01 0.08 0.41 -0.75 4.18 3.92 3a75A1 ILE 232 HB -0.08 0.15 0.12 -0.04 1.89 2.03 3a75A1 ILE 232 HG12 0.03 -0.07 -0.11 -0.04 1.49 1.30 3a75A1 ILE 232 HG13 0.01 0.11 -0.06 -0.04 1.21 1.23 3a75A1 ILE 232 HG23 -0.04 -0.04 -0.23 -0.04 0.93 0.58 3a75A1 ILE 232 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.77 3a75A1 ARG 233 H -0.05 0.66 -0.17 -0.55 8.46 8.35 3a75A1 ARG 233 HA -0.08 -0.10 0.23 -0.75 4.34 3.63 3a75A1 ARG 233 HB2 -0.10 -0.00 0.04 -0.04 1.90 1.80 3a75A1 ARG 233 HB3 -0.03 0.15 0.17 -0.04 1.80 2.05 3a75A1 ARG 233 HG2 -0.03 -0.04 -0.12 -0.04 1.67 1.44 3a75A1 ARG 233 HG3 -0.06 -0.01 0.05 -0.04 1.67 1.61 3a75A1 ARG 233 HD2 -0.02 0.06 0.01 -0.04 3.22 3.23 3a75A1 ARG 233 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3a75A1 SER 234 H -0.01 0.45 -0.17 -0.55 8.46 8.18 3a75A1 SER 234 HA -0.00 0.13 0.76 -0.75 4.49 4.62 3a75A1 SER 234 HB2 0.00 -0.04 0.03 -0.04 3.95 3.91 3a75A1 SER 234 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.89 3a75A1 LYS 235 H 0.01 0.69 0.09 -0.55 8.42 8.66 3a75A1 LYS 235 HA 0.02 0.13 0.72 -0.75 4.32 4.43 3a75A1 LYS 235 HB2 0.03 0.19 0.13 -0.04 1.87 2.17 3a75A1 LYS 235 HB3 0.04 -0.14 0.01 -0.04 1.79 1.66 3a75A1 LYS 235 HG2 0.02 0.00 -0.04 -0.04 1.46 1.40 3a75A1 LYS 235 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 3a75A1 LYS 235 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 3a75A1 LYS 235 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 3a75A1 LYS 235 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3a75A1 LYS 235 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 3a75A1 GLY 236 H 0.01 0.56 0.06 -0.55 8.43 8.51 3a75A1 GLY 236 HA2 0.03 0.08 0.34 -0.51 4.01 3.94 3a75A1 GLY 236 HA3 0.04 0.14 0.78 -0.51 4.01 4.46 3a75A1 THR 237 H 0.07 0.20 0.14 -0.55 8.28 8.15 3a75A1 THR 237 HA 0.14 0.07 0.32 -0.75 4.39 4.17 3a75A1 THR 237 HB 0.32 0.01 0.04 -0.04 4.32 4.65 3a75A1 THR 237 HG23 0.07 0.01 0.01 -0.04 1.22 1.26 3a75A1 ASP 238 H 0.11 0.18 -0.53 -0.55 8.40 7.61 3a75A1 ASP 238 HA 0.19 0.07 0.33 -0.75 4.63 4.46 3a75A1 ASP 238 HB2 0.08 0.13 -0.01 -0.04 2.71 2.87 3a75A1 ASP 238 HB3 0.08 0.00 -0.14 -0.04 2.70 2.60 3a75A1 ALA 239 H 0.09 0.51 -0.48 -0.55 8.40 7.97 3a75A1 ALA 239 HA 0.06 -0.01 0.27 -0.75 4.34 3.91 3a75A1 ALA 239 HB3 0.03 -0.00 -0.11 -0.04 1.41 1.29 3a75A1 PHE 240 H 0.19 0.40 -0.60 -0.55 8.34 7.78 3a75A1 PHE 240 HA -0.24 0.09 0.75 -0.75 4.62 4.47 3a75A1 PHE 240 HB2 -0.27 -0.10 -0.04 -0.04 3.15 2.71 3a75A1 PHE 240 HB3 -0.27 0.08 0.11 -0.04 3.06 2.93 3a75A1 PHE 240 HD2 -1.24 0.01 -0.19 -0.04 7.28 5.82 3a75A1 PHE 240 HE2 -0.20 0.01 -0.08 -0.04 7.38 7.06 3a75A1 PHE 240 HZ 0.03 0.07 -0.00 -0.04 7.32 7.37 3a75A1 TYR 241 H 0.35 0.41 0.13 -0.55 8.29 8.63 3a75A1 TYR 241 HA 0.20 0.13 0.57 -0.75 4.56 4.71 3a75A1 TYR 241 HB2 0.16 -0.07 0.02 -0.04 3.06 3.14 3a75A1 TYR 241 HB3 0.16 0.19 0.06 -0.04 2.98 3.35 3a75A1 TYR 241 HD2 0.20 0.10 0.06 -0.04 7.15 7.47 3a75A1 TYR 241 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.75 3a75A1 LYS 242 H 0.15 0.46 -0.29 -0.55 8.42 8.18 3a75A1 LYS 242 HA 0.09 0.12 0.62 -0.75 4.32 4.40 3a75A1 LYS 242 HB2 0.10 0.04 -0.03 -0.04 1.87 1.94 3a75A1 LYS 242 HB3 0.08 -0.14 0.13 -0.04 1.79 1.82 3a75A1 LYS 242 HG2 0.10 0.01 0.02 -0.04 1.46 1.55 3a75A1 LYS 242 HG3 0.17 0.06 -0.78 -0.04 1.46 0.87 3a75A1 LYS 242 HD2 0.10 0.07 -0.06 -0.04 1.69 1.76 3a75A1 LYS 242 HD3 0.10 -0.08 -0.06 -0.04 1.68 1.60 3a75A1 LYS 242 HE2 0.06 -0.05 -0.01 -0.04 2.99 2.95 3a75A1 LYS 242 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 3a75A1 GLY 243 H 0.05 0.12 0.12 -0.55 8.43 8.18 3a75A1 GLY 243 HA2 0.04 0.06 0.35 -0.51 4.01 3.94 3a75A1 GLY 243 HA3 0.05 0.11 0.44 -0.51 4.01 4.11 3a75A1 LYS 244 H 0.04 0.19 0.20 -0.55 8.42 8.29 3a75A1 LYS 244 HA -0.00 0.07 0.37 -0.75 4.32 4.01 3a75A1 LYS 244 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 3a75A1 LYS 244 HB3 0.05 0.04 0.08 -0.04 1.79 1.92 3a75A1 LYS 244 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.29 3a75A1 LYS 244 HG3 -0.00 0.00 0.05 -0.04 1.46 1.46 3a75A1 LYS 244 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 3a75A1 LYS 244 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3a75A1 LYS 244 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3a75A1 LYS 244 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 3a75A1 PHE 245 H 0.14 0.24 0.02 -0.55 8.34 8.19 3a75A1 PHE 245 HA -0.09 0.03 0.50 -0.75 4.62 4.31 3a75A1 PHE 245 HB2 -0.07 -0.06 0.17 -0.04 3.15 3.15 3a75A1 PHE 245 HB3 -0.13 0.36 0.25 -0.04 3.06 3.49 3a75A1 PHE 245 HD2 -0.36 0.18 -0.01 -0.04 7.28 7.04 3a75A1 PHE 245 HE2 -1.13 0.01 -0.04 -0.04 7.38 6.18 3a75A1 PHE 245 HZ -0.23 -0.00 -0.05 -0.04 7.32 7.00 3a75A1 ALA 246 H 0.05 0.26 -0.49 -0.55 8.40 7.66 3a75A1 ALA 246 HA -0.23 0.11 0.30 -0.75 4.34 3.77 3a75A1 ALA 246 HB3 0.01 0.06 -0.28 -0.04 1.41 1.16 3a75A1 LYS 247 H -0.07 0.37 -0.26 -0.55 8.42 7.91 3a75A1 LYS 247 HA -0.07 -0.01 0.37 -0.75 4.32 3.86 3a75A1 LYS 247 HB2 -0.03 0.02 0.06 -0.04 1.87 1.89 3a75A1 LYS 247 HB3 -0.05 0.08 0.07 -0.04 1.79 1.85 3a75A1 LYS 247 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.32 3a75A1 LYS 247 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 3a75A1 LYS 247 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 3a75A1 LYS 247 HD3 -0.03 0.02 -0.07 -0.04 1.68 1.57 3a75A1 LYS 247 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3a75A1 LYS 247 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3a75A1 THR 248 H -0.19 0.54 -0.14 -0.55 8.28 7.95 3a75A1 THR 248 HA -0.11 0.03 0.50 -0.75 4.39 4.06 3a75A1 THR 248 HB -0.32 0.06 0.11 -0.04 4.32 4.13 3a75A1 THR 248 HG23 -0.10 -0.02 -0.04 -0.04 1.22 1.02 3a75A1 LEU 249 H -0.53 0.62 -0.07 -0.55 8.37 7.84 3a75A1 LEU 249 HA -0.28 0.01 0.47 -0.75 4.35 3.80 3a75A1 LEU 249 HB2 -0.99 -0.01 0.11 -0.04 1.64 0.71 3a75A1 LEU 249 HB3 -0.53 0.11 0.15 -0.04 1.64 1.33 3a75A1 LEU 249 HG -0.21 -0.04 0.01 -0.04 1.64 1.36 3a75A1 LEU 249 HD13 -0.27 0.01 -0.01 -0.04 0.93 0.61 3a75A1 LEU 249 HD23 -0.12 -0.01 -0.37 -0.04 0.89 0.35 3a75A1 SER 250 H -0.19 0.64 -0.09 -0.55 8.46 8.27 3a75A1 SER 250 HA -0.06 0.01 0.23 -0.75 4.49 3.91 3a75A1 SER 250 HB2 -0.06 -0.03 -0.23 -0.04 3.95 3.59 3a75A1 SER 250 HB3 -0.08 0.07 0.09 -0.04 3.93 3.98 3a75A1 ASP 251 H -0.09 0.55 -0.24 -0.55 8.40 8.08 3a75A1 ASP 251 HA -0.03 0.01 0.43 -0.75 4.63 4.29 3a75A1 ASP 251 HB2 -0.06 0.09 0.22 -0.04 2.71 2.92 3a75A1 ASP 251 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.58 3a75A1 THR 252 H -0.06 0.57 -0.22 -0.55 8.28 8.01 3a75A1 THR 252 HA 0.08 -0.00 0.48 -0.75 4.39 4.19 3a75A1 THR 252 HB -0.04 0.09 0.22 -0.04 4.32 4.54 3a75A1 THR 252 HG23 0.12 -0.03 -0.03 -0.04 1.22 1.24 3a75A1 VAL 253 H -0.01 0.72 0.01 -0.55 8.24 8.41 3a75A1 VAL 253 HA 0.06 0.01 0.43 -0.75 4.13 3.87 3a75A1 VAL 253 HB -0.01 0.17 0.14 -0.04 2.12 2.38 3a75A1 VAL 253 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 3a75A1 VAL 253 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 3a75A1 GLN 254 H 0.02 0.45 -0.35 -0.55 8.47 8.04 3a75A1 GLN 254 HA 0.02 0.32 0.45 -0.75 4.36 4.40 3a75A1 GLN 254 HB2 -0.00 0.10 0.19 -0.04 2.15 2.40 3a75A1 GLN 254 HB3 -0.00 -0.09 0.02 -0.04 2.02 1.90 3a75A1 GLN 254 HG2 0.00 0.02 0.02 -0.04 2.40 2.40 3a75A1 GLN 254 HG3 -0.00 0.15 -0.00 -0.04 2.39 2.49 3a75A1 GLN 254 HE21 -0.01 -0.24 -0.04 -0.04 6.97 6.65 3a75A1 GLN 254 HE22 -0.00 0.50 -0.12 -0.04 7.69 8.02 3a75A1 ASP 255 H 0.04 0.47 -0.07 -0.55 8.40 8.29 3a75A1 ASP 255 HA -0.06 -0.02 0.46 -0.75 4.63 4.26 3a75A1 ASP 255 HB2 0.06 0.13 0.26 -0.04 2.71 3.11 3a75A1 ASP 255 HB3 -0.19 -0.06 0.06 -0.04 2.70 2.48 3a75A1 PHE 256 H 0.22 0.43 -0.31 -0.55 8.34 8.12 3a75A1 PHE 256 HA -0.01 0.17 0.90 -0.75 4.62 4.93 3a75A1 PHE 256 HB2 -0.01 0.05 0.18 -0.04 3.15 3.33 3a75A1 PHE 256 HB3 -0.00 -0.09 0.27 -0.04 3.06 3.20 3a75A1 PHE 256 HD2 -0.01 0.14 0.07 -0.04 7.28 7.44 3a75A1 PHE 256 HE2 -0.01 -0.01 0.04 -0.04 7.38 7.35 3a75A1 PHE 256 HZ -0.00 -0.01 0.13 -0.04 7.32 7.40 3a75A1 GLY 257 H 0.04 0.53 -0.35 -0.55 8.43 8.10 3a75A1 GLY 257 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 3a75A1 GLY 257 HA3 0.04 0.06 0.82 -0.51 4.01 4.42 3a75A1 GLY 258 H 0.07 0.55 0.00 -0.55 8.43 8.51 3a75A1 GLY 258 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 3a75A1 GLY 258 HA3 0.03 0.12 -0.12 -0.51 4.01 3.53 3a75A1 SER 259 H -0.00 0.13 0.02 -0.55 8.46 8.07 3a75A1 SER 259 HA 0.00 0.28 0.78 -0.75 4.49 4.80 3a75A1 SER 259 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.96 3a75A1 SER 259 HB3 -0.01 0.13 -0.04 -0.04 3.93 3.97 3a75A1 MET 260 H 0.01 0.13 -0.25 -0.55 8.47 7.81 3a75A1 MET 260 HA 0.02 -0.12 0.45 -0.75 4.52 4.11 3a75A1 MET 260 HB2 0.01 0.10 0.06 -0.04 2.15 2.29 3a75A1 MET 260 HB3 -0.00 0.04 0.03 -0.04 2.03 2.05 3a75A1 MET 260 HG2 0.01 0.06 -0.12 -0.04 2.63 2.54 3a75A1 MET 260 HG3 0.04 -0.08 0.04 -0.04 2.56 2.51 3a75A1 MET 260 HE3 0.03 0.06 -0.34 -0.04 2.10 1.81 3a75A1 THR 261 H 0.02 0.00 0.27 -0.55 8.28 8.03 3a75A1 THR 261 HA -0.00 0.32 0.89 -0.75 4.39 4.84 3a75A1 THR 261 HB 0.01 -0.10 0.19 -0.04 4.32 4.39 3a75A1 THR 261 HG23 0.01 0.11 -0.02 -0.04 1.22 1.27 3a75A1 GLU 262 H 0.01 0.22 0.16 -0.55 8.60 8.44 3a75A1 GLU 262 HA 0.01 0.18 0.40 -0.75 4.29 4.13 3a75A1 GLU 262 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 3a75A1 GLU 262 HB3 0.02 0.04 0.01 -0.04 1.99 2.03 3a75A1 GLU 262 HG2 -0.03 0.07 -0.26 -0.04 2.34 2.08 3a75A1 GLU 262 HG3 -0.01 0.03 0.02 -0.04 2.34 2.33 3a75A1 LYS 263 H 0.03 0.08 -0.10 -0.55 8.42 7.88 3a75A1 LYS 263 HA 0.05 0.13 0.40 -0.75 4.32 4.15 3a75A1 LYS 263 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 3a75A1 LYS 263 HB3 0.04 -0.00 0.03 -0.04 1.79 1.82 3a75A1 LYS 263 HG2 0.05 0.02 -0.06 -0.04 1.46 1.43 3a75A1 LYS 263 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 3a75A1 LYS 263 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 3a75A1 LYS 263 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 3a75A1 LYS 263 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 3a75A1 LYS 263 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 3a75A1 ASP 264 H 0.05 0.05 -0.33 -0.55 8.40 7.62 3a75A1 ASP 264 HA 0.09 0.08 0.41 -0.75 4.63 4.46 3a75A1 ASP 264 HB2 0.06 0.17 0.20 -0.04 2.71 3.10 3a75A1 ASP 264 HB3 0.09 0.11 0.03 -0.04 2.70 2.90 3a75A1 LEU 265 H 0.10 0.25 -0.21 -0.55 8.37 7.96 3a75A1 LEU 265 HA 0.29 0.05 0.50 -0.75 4.35 4.44 3a75A1 LEU 265 HB2 0.13 0.14 0.14 -0.04 1.64 2.01 3a75A1 LEU 265 HB3 0.22 -0.02 0.10 -0.04 1.64 1.90 3a75A1 LEU 265 HG 0.05 0.11 0.12 -0.04 1.64 1.87 3a75A1 LEU 265 HD13 -0.09 -0.02 0.00 -0.04 0.93 0.79 3a75A1 LEU 265 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 3a75A1 GLU 266 H 0.12 0.34 -0.05 -0.55 8.60 8.47 3a75A1 GLU 266 HA 0.16 0.08 0.51 -0.75 4.29 4.28 3a75A1 GLU 266 HB2 0.09 -0.02 0.14 -0.04 2.09 2.26 3a75A1 GLU 266 HB3 0.07 -0.01 0.16 -0.04 1.99 2.17 3a75A1 GLU 266 HG2 0.06 0.03 -0.08 -0.04 2.34 2.31 3a75A1 GLU 266 HG3 0.08 -0.00 0.10 -0.04 2.34 2.47 3a75A1 ASN 267 H 0.11 0.46 -0.25 -0.55 8.53 8.30 3a75A1 ASN 267 HA 0.05 0.02 0.49 -0.75 4.76 4.56 3a75A1 ASN 267 HB2 0.10 0.10 0.14 -0.04 2.88 3.18 3a75A1 ASN 267 HB3 0.06 -0.06 0.02 -0.04 2.79 2.76 3a75A1 ASN 267 HD21 0.04 -0.10 -0.02 -0.04 7.03 6.91 3a75A1 ASN 267 HD22 0.04 0.05 -0.05 -0.04 7.74 7.74 3a75A1 TYR 268 H 0.24 0.23 -0.31 -0.55 8.29 7.90 3a75A1 TYR 268 HA 0.02 -0.02 0.30 -0.75 4.56 4.11 3a75A1 TYR 268 HB2 0.13 0.02 0.12 -0.04 3.06 3.28 3a75A1 TYR 268 HB3 -0.00 0.02 0.08 -0.04 2.98 3.03 3a75A1 TYR 268 HD2 -0.09 -0.09 -0.19 -0.04 7.15 6.75 3a75A1 TYR 268 HE2 -0.01 -0.09 -0.11 -0.04 6.85 6.60 3a75A1 ASP 269 H -0.87 0.29 0.24 -0.55 8.40 7.51 3a75A1 ASP 269 HA -0.22 0.02 0.67 -0.75 4.63 4.35 3a75A1 ASP 269 HB2 -0.20 0.01 0.08 -0.04 2.71 2.57 3a75A1 ASP 269 HB3 -0.18 0.12 0.04 -0.04 2.70 2.64 3a75A1 ILE 270 H -0.13 0.02 0.07 -0.55 8.25 7.66 3a75A1 ILE 270 HA -0.16 0.17 0.63 -0.75 4.18 4.06 3a75A1 ILE 270 HB -0.01 0.05 0.09 -0.04 1.89 1.98 3a75A1 ILE 270 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.31 3a75A1 ILE 270 HG13 -0.06 -0.05 0.04 -0.04 1.21 1.10 3a75A1 ILE 270 HG23 0.11 -0.05 -0.11 -0.04 0.93 0.85 3a75A1 ILE 270 HD13 -0.04 0.01 -0.35 -0.04 0.88 0.46 3a75A1 THR 271 H -0.03 0.51 0.37 -0.55 8.28 8.58 3a75A1 THR 271 HA -0.03 0.15 0.78 -0.75 4.39 4.54 3a75A1 THR 271 HB -0.02 0.05 0.00 -0.04 4.32 4.31 3a75A1 THR 271 HG23 0.06 -0.03 -0.07 -0.04 1.22 1.13 3a75A1 ILE 272 H 0.01 0.23 0.12 -0.55 8.25 8.06 3a75A1 ILE 272 HA 0.05 0.28 1.24 -0.75 4.18 4.99 3a75A1 ILE 272 HB 0.02 -0.01 0.19 -0.04 1.89 2.05 3a75A1 ILE 272 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.33 3a75A1 ILE 272 HG13 -0.02 0.00 -0.03 -0.04 1.21 1.12 3a75A1 ILE 272 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 3a75A1 ILE 272 HD13 0.01 0.03 -0.17 -0.04 0.88 0.71 3a75A1 ASP 273 H 0.09 0.44 0.21 -0.55 8.40 8.58 3a75A1 ASP 273 HA 0.06 0.16 0.89 -0.75 4.63 4.99 3a75A1 ASP 273 HB2 0.10 -0.09 0.00 -0.04 2.71 2.68 3a75A1 ASP 273 HB3 0.07 0.14 0.02 -0.04 2.70 2.88 3a75A1 GLU 274 H 0.06 0.15 0.20 -0.55 8.60 8.47 3a75A1 GLU 274 HA 0.10 0.14 0.76 -0.75 4.29 4.54 3a75A1 GLU 274 HB2 0.09 -0.03 0.12 -0.04 2.09 2.24 3a75A1 GLU 274 HB3 0.08 -0.04 0.16 -0.04 1.99 2.16 3a75A1 GLU 274 HG2 0.13 -0.07 0.05 -0.04 2.34 2.41 3a75A1 GLU 274 HG3 0.20 0.24 -0.01 -0.04 2.34 2.73 3a75A1 PRO 275 HA -0.11 0.11 0.47 -0.51 4.44 4.40 3a75A1 PRO 275 HB2 -0.69 -0.03 -0.14 -0.04 2.28 1.38 3a75A1 PRO 275 HB3 -0.44 -0.01 -0.09 -0.04 2.02 1.44 3a75A1 PRO 275 HG2 -0.08 -0.01 -0.18 -0.04 2.03 1.73 3a75A1 PRO 275 HG3 -0.07 -0.03 -0.25 -0.04 2.03 1.64 3a75A1 PRO 275 HD2 0.21 0.10 0.22 -0.04 3.68 4.17 3a75A1 PRO 275 HD3 0.10 0.15 0.29 -0.04 3.65 4.15 3a75A1 ILE 276 H -0.17 0.54 0.22 -0.55 8.25 8.29 3a75A1 ILE 276 HA 0.04 0.15 0.76 -0.75 4.18 4.38 3a75A1 ILE 276 HB -0.10 -0.10 -0.16 -0.04 1.89 1.48 3a75A1 ILE 276 HG12 -0.03 0.06 -0.04 -0.04 1.49 1.44 3a75A1 ILE 276 HG13 -0.07 0.02 -0.12 -0.04 1.21 0.99 3a75A1 ILE 276 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 3a75A1 ILE 276 HD13 -0.11 -0.03 -0.15 -0.04 0.88 0.55 3a75A1 TRP 277 H 0.28 0.16 0.12 -0.55 7.97 7.99 3a75A1 TRP 277 HA -0.01 0.46 1.08 -0.75 4.62 5.40 3a75A1 TRP 277 HB2 -0.00 -0.03 0.06 -0.04 3.23 3.21 3a75A1 TRP 277 HB3 0.00 -0.02 -0.04 -0.04 3.23 3.13 3a75A1 TRP 277 HD1 0.01 0.10 -0.10 -0.04 7.22 7.19 3a75A1 TRP 277 HE1 0.03 0.03 -0.02 -0.04 10.20 10.20 3a75A1 TRP 277 HE3 0.01 -0.00 -0.31 -0.04 7.59 7.25 3a75A1 TRP 277 HZ2 0.06 -0.03 -0.01 -0.04 7.44 7.43 3a75A1 TRP 277 HZ3 0.00 0.03 -0.24 -0.04 7.13 6.87 3a75A1 TRP 277 HH2 0.01 0.01 -0.07 -0.04 7.19 7.10 3a75A1 GLY 278 H 0.24 0.50 0.33 -0.55 8.43 8.95 3a75A1 GLY 278 HA2 0.11 0.13 0.66 -0.51 4.01 4.40 3a75A1 GLY 278 HA3 0.08 0.05 0.32 -0.51 4.01 3.94 3a75A1 ASP 279 H 0.09 0.16 0.15 -0.55 8.40 8.24 3a75A1 ASP 279 HA 0.14 0.22 0.85 -0.75 4.63 5.09 3a75A1 ASP 279 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 3a75A1 ASP 279 HB3 0.05 -0.04 -0.03 -0.04 2.70 2.64 3a75A1 TYR 280 H 0.18 0.64 0.16 -0.55 8.29 8.72 3a75A1 TYR 280 HA 0.05 0.09 0.69 -0.75 4.56 4.63 3a75A1 TYR 280 HB2 0.04 0.11 -0.32 -0.04 3.06 2.85 3a75A1 TYR 280 HB3 0.08 -0.01 -0.14 -0.04 2.98 2.86 3a75A1 TYR 280 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 3a75A1 TYR 280 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 3a75A1 GLN 281 H -0.22 0.20 0.10 -0.55 8.47 8.01 3a75A1 GLN 281 HA -0.18 0.06 0.33 -0.75 4.36 3.82 3a75A1 GLN 281 HB2 -0.34 0.10 -0.14 -0.04 2.15 1.73 3a75A1 GLN 281 HB3 -0.15 0.03 0.20 -0.04 2.02 2.06 3a75A1 GLN 281 HG2 -1.28 -0.07 -0.07 -0.04 2.40 0.95 3a75A1 GLN 281 HG3 -0.73 0.03 -0.05 -0.04 2.39 1.60 3a75A1 GLN 281 HE21 -0.09 0.02 0.02 -0.04 6.97 6.88 3a75A1 GLN 281 HE22 -0.13 -0.00 0.00 -0.04 7.69 7.51 3a75A1 GLY 282 H -0.05 0.03 -0.36 -0.55 8.43 7.50 3a75A1 GLY 282 HA2 -0.11 -0.02 0.28 -0.51 4.01 3.65 3a75A1 GLY 282 HA3 -0.23 0.17 0.68 -0.51 4.01 4.12 3a75A1 TYR 283 H 0.14 0.66 -0.18 -0.55 8.29 8.37 3a75A1 TYR 283 HA 0.03 0.13 0.73 -0.75 4.56 4.71 3a75A1 TYR 283 HB2 0.13 0.12 0.02 -0.04 3.06 3.29 3a75A1 TYR 283 HB3 0.09 -0.00 0.02 -0.04 2.98 3.05 3a75A1 TYR 283 HD2 -0.03 0.04 -0.04 -0.04 7.15 7.08 3a75A1 TYR 283 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 3a75A1 GLN 284 H 0.23 0.22 0.17 -0.55 8.47 8.54 3a75A1 GLN 284 HA 0.23 0.22 0.97 -0.75 4.36 5.03 3a75A1 GLN 284 HB2 0.34 -0.02 0.06 -0.04 2.15 2.48 3a75A1 GLN 284 HB3 0.43 0.02 -0.05 -0.04 2.02 2.38 3a75A1 GLN 284 HG2 0.07 0.01 -0.12 -0.04 2.40 2.32 3a75A1 GLN 284 HG3 0.06 -0.01 -0.18 -0.04 2.39 2.23 3a75A1 GLN 284 HE21 -0.23 0.01 -0.05 -0.04 6.97 6.65 3a75A1 GLN 284 HE22 -0.08 -0.02 -0.08 -0.04 7.69 7.48 3a75A1 ILE 285 H 0.24 0.73 0.28 -0.55 8.25 8.96 3a75A1 ILE 285 HA -0.00 0.11 0.76 -0.75 4.18 4.29 3a75A1 ILE 285 HB 0.03 0.00 0.09 -0.04 1.89 1.96 3a75A1 ILE 285 HG12 -0.00 0.02 -0.15 -0.04 1.49 1.32 3a75A1 ILE 285 HG13 0.15 -0.02 -0.32 -0.04 1.21 0.97 3a75A1 ILE 285 HG23 -0.12 -0.00 -0.27 -0.04 0.93 0.50 3a75A1 ILE 285 HD13 -0.15 -0.00 -0.17 -0.04 0.88 0.51 3a75A1 ALA 286 H -0.34 0.23 0.10 -0.55 8.40 7.85 3a75A1 ALA 286 HA -1.22 0.21 0.69 -0.75 4.34 3.26 3a75A1 ALA 286 HB3 -1.25 -0.00 -0.00 -0.04 1.41 0.12 3a75A1 THR 287 H -0.37 0.75 0.19 -0.55 8.28 8.30 3a75A1 THR 287 HA -0.20 0.15 0.78 -0.75 4.39 4.37 3a75A1 THR 287 HB -0.17 0.03 -0.32 -0.04 4.32 3.81 3a75A1 THR 287 HG23 -0.15 0.05 -0.17 -0.04 1.22 0.91 3a75A1 THR 288 H -0.16 0.08 0.08 -0.55 8.28 7.74 3a75A1 THR 288 HA -0.14 0.25 0.53 -0.75 4.39 4.27 3a75A1 THR 288 HB -0.24 -0.19 0.10 -0.04 4.32 3.94 3a75A1 THR 288 HG23 -0.50 0.07 -0.13 -0.04 1.22 0.61 3a75A1 PRO 289 HA -0.09 0.06 0.61 -0.51 4.44 4.51 3a75A1 PRO 289 HB2 -0.01 0.11 0.14 -0.04 2.28 2.48 3a75A1 PRO 289 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.99 3a75A1 PRO 289 HG2 0.01 0.08 -0.04 -0.04 2.03 2.05 3a75A1 PRO 289 HG3 0.01 0.33 0.08 -0.04 2.03 2.41 3a75A1 PRO 289 HD2 -0.04 -0.02 0.10 -0.04 3.68 3.67 3a75A1 PRO 289 HD3 -0.07 0.18 0.24 -0.04 3.65 3.96 3a75A1 PRO 290 HA -0.00 0.14 0.43 -0.51 4.44 4.49 3a75A1 PRO 290 HB2 0.05 -0.01 0.09 -0.04 2.28 2.37 3a75A1 PRO 290 HB3 0.05 0.21 0.13 -0.04 2.02 2.37 3a75A1 PRO 290 HG2 0.00 0.01 0.12 -0.04 2.03 2.11 3a75A1 PRO 290 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 3a75A1 PRO 290 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 3a75A1 PRO 290 HD3 -0.07 0.03 0.23 -0.04 3.65 3.80 3a75A1 PRO 291 HA 0.09 0.14 0.18 -0.51 4.44 4.33 3a75A1 PRO 291 HB2 0.19 0.02 0.05 -0.04 2.28 2.51 3a75A1 PRO 291 HB3 0.14 -0.03 0.13 -0.04 2.02 2.23 3a75A1 PRO 291 HG2 0.46 -0.02 -0.09 -0.04 2.03 2.34 3a75A1 PRO 291 HG3 0.23 0.04 0.05 -0.04 2.03 2.30 3a75A1 PRO 291 HD2 0.20 0.13 -0.14 -0.04 3.68 3.83 3a75A1 PRO 291 HD3 0.14 0.06 0.44 -0.04 3.65 4.25 3a75A1 SER 292 H -0.10 0.58 0.23 -0.55 8.46 8.63 3a75A1 SER 292 HA -0.09 0.23 0.96 -0.75 4.49 4.83 3a75A1 SER 292 HB2 -0.97 0.04 -0.02 -0.04 3.95 2.96 3a75A1 SER 292 HB3 -0.36 0.09 -0.20 -0.04 3.93 3.42 3a75A1 SER 293 H -0.01 0.19 0.10 -0.55 8.46 8.19 3a75A1 SER 293 HA 0.08 0.17 0.58 -0.75 4.49 4.57 3a75A1 SER 293 HB2 0.29 0.02 0.05 -0.04 3.95 4.26 3a75A1 SER 293 HB3 0.11 0.11 -0.03 -0.04 3.93 4.08 3a75A1 GLY 294 H -0.07 0.02 -0.11 -0.55 8.43 7.72 3a75A1 GLY 294 HA2 -0.00 0.09 0.22 -0.51 4.01 3.81 3a75A1 GLY 294 HA3 -0.08 0.05 0.28 -0.51 4.01 3.75 3a75A1 GLY 295 H -0.14 0.38 -0.13 -0.55 8.43 7.99 3a75A1 GLY 295 HA2 -0.12 -0.01 0.21 -0.51 4.01 3.57 3a75A1 GLY 295 HA3 -0.14 0.20 0.16 -0.51 4.01 3.72 3a75A1 ILE 296 H -0.19 0.20 -0.21 -0.55 8.25 7.50 3a75A1 ILE 296 HA -0.24 0.07 0.31 -0.75 4.18 3.56 3a75A1 ILE 296 HB -0.58 0.05 0.03 -0.04 1.89 1.36 3a75A1 ILE 296 HG12 -0.22 0.01 -0.01 -0.04 1.49 1.23 3a75A1 ILE 296 HG13 -0.19 -0.02 0.03 -0.04 1.21 0.98 3a75A1 ILE 296 HG23 -0.86 0.01 -0.26 -0.04 0.93 -0.22 3a75A1 ILE 296 HD13 -0.18 0.01 -0.02 -0.04 0.88 0.65 3a75A1 PHE 297 H -0.20 0.47 -0.23 -0.55 8.34 7.83 3a75A1 PHE 297 HA -0.08 0.07 0.58 -0.75 4.62 4.45 3a75A1 PHE 297 HB2 -0.16 0.11 -0.01 -0.04 3.15 3.06 3a75A1 PHE 297 HB3 -0.22 -0.04 -0.01 -0.04 3.06 2.75 3a75A1 PHE 297 HD2 -0.06 0.04 -0.00 -0.04 7.28 7.21 3a75A1 PHE 297 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 3a75A1 PHE 297 HZ 0.08 0.05 -0.34 -0.04 7.32 7.08 3a75A1 LEU 298 H -0.06 0.50 -0.22 -0.55 8.37 8.04 3a75A1 LEU 298 HA -0.05 0.04 0.53 -0.75 4.35 4.11 3a75A1 LEU 298 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.58 3a75A1 LEU 298 HB3 -0.10 0.09 0.12 -0.04 1.64 1.71 3a75A1 LEU 298 HG -0.14 0.01 -0.42 -0.04 1.64 1.05 3a75A1 LEU 298 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 3a75A1 LEU 298 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.63 3a75A1 LEU 299 H -0.11 0.54 -0.20 -0.55 8.37 8.05 3a75A1 LEU 299 HA -0.10 -0.01 0.27 -0.75 4.35 3.77 3a75A1 LEU 299 HB2 -0.10 0.13 0.10 -0.04 1.64 1.73 3a75A1 LEU 299 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 3a75A1 LEU 299 HG -0.11 0.22 -0.00 -0.04 1.64 1.71 3a75A1 LEU 299 HD13 -0.05 -0.00 -0.30 -0.04 0.93 0.53 3a75A1 LEU 299 HD23 -0.07 -0.03 -0.15 -0.04 0.89 0.60 3a75A1 GLN 300 H -0.09 0.61 -0.05 -0.55 8.47 8.39 3a75A1 GLN 300 HA 0.00 0.05 0.36 -0.75 4.36 4.02 3a75A1 GLN 300 HB2 -0.05 0.10 0.05 -0.04 2.15 2.21 3a75A1 GLN 300 HB3 0.16 -0.02 0.02 -0.04 2.02 2.13 3a75A1 GLN 300 HG2 0.10 -0.09 -0.06 -0.04 2.40 2.31 3a75A1 GLN 300 HG3 0.10 0.21 0.10 -0.04 2.39 2.76 3a75A1 GLN 300 HE21 0.47 -0.11 -0.02 -0.04 6.97 7.28 3a75A1 GLN 300 HE22 0.29 0.49 0.12 -0.04 7.69 8.56 3a75A1 MET 301 H 0.01 0.52 -0.32 -0.55 8.47 8.14 3a75A1 MET 301 HA 0.04 0.03 0.49 -0.75 4.52 4.33 3a75A1 MET 301 HB2 -0.02 0.10 0.12 -0.04 2.15 2.31 3a75A1 MET 301 HB3 0.01 -0.07 0.00 -0.04 2.03 1.93 3a75A1 MET 301 HG2 0.01 -0.03 -0.06 -0.04 2.63 2.51 3a75A1 MET 301 HG3 0.01 0.21 0.08 -0.04 2.56 2.81 3a75A1 MET 301 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 3a75A1 LEU 302 H -0.05 0.53 -0.18 -0.55 8.37 8.12 3a75A1 LEU 302 HA -0.01 -0.03 0.42 -0.75 4.35 3.99 3a75A1 LEU 302 HB2 -0.12 0.16 0.15 -0.04 1.64 1.79 3a75A1 LEU 302 HB3 -0.17 -0.08 -0.03 -0.04 1.64 1.32 3a75A1 LEU 302 HG -0.19 0.17 0.05 -0.04 1.64 1.63 3a75A1 LEU 302 HD13 -0.65 -0.03 -0.11 -0.04 0.93 0.11 3a75A1 LEU 302 HD23 -0.29 -0.03 -0.03 -0.04 0.89 0.50 3a75A1 LYS 303 H 0.02 0.66 -0.06 -0.55 8.42 8.48 3a75A1 LYS 303 HA 0.07 -0.02 0.47 -0.75 4.32 4.08 3a75A1 LYS 303 HB2 0.02 0.11 0.10 -0.04 1.87 2.06 3a75A1 LYS 303 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 3a75A1 LYS 303 HG2 0.04 -0.06 0.06 -0.04 1.46 1.45 3a75A1 LYS 303 HG3 0.02 0.16 0.08 -0.04 1.46 1.68 3a75A1 LYS 303 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 3a75A1 LYS 303 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3a75A1 LYS 303 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 3a75A1 LYS 303 HE3 -0.01 0.06 0.05 -0.04 2.99 3.04 3a75A1 ILE 304 H 0.05 0.53 -0.23 -0.55 8.25 8.05 3a75A1 ILE 304 HA 0.07 0.05 0.44 -0.75 4.18 3.98 3a75A1 ILE 304 HB 0.07 0.06 0.20 -0.04 1.89 2.18 3a75A1 ILE 304 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 3a75A1 ILE 304 HG13 0.04 0.14 0.09 -0.04 1.21 1.44 3a75A1 ILE 304 HG23 0.15 -0.02 -0.13 -0.04 0.93 0.89 3a75A1 ILE 304 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 3a75A1 LEU 305 H 0.11 0.61 -0.09 -0.55 8.37 8.45 3a75A1 LEU 305 HA 0.36 0.04 0.28 -0.75 4.35 4.27 3a75A1 LEU 305 HB2 0.10 0.14 0.14 -0.04 1.64 1.98 3a75A1 LEU 305 HB3 0.13 -0.16 0.01 -0.04 1.64 1.58 3a75A1 LEU 305 HG 0.07 0.06 0.05 -0.04 1.64 1.78 3a75A1 LEU 305 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 3a75A1 LEU 305 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 3a75A1 ASP 306 H 0.12 0.44 -0.46 -0.55 8.40 7.95 3a75A1 ASP 306 HA 0.08 -0.08 0.42 -0.75 4.63 4.30 3a75A1 ASP 306 HB2 0.10 0.04 0.14 -0.04 2.71 2.94 3a75A1 ASP 306 HB3 0.06 0.25 0.10 -0.04 2.70 3.07 3a75A1 HIS 307 H 0.07 0.44 -0.25 -0.55 8.41 8.12 3a75A1 HIS 307 HA -0.19 0.03 0.42 -0.75 4.63 4.13 3a75A1 HIS 307 HB2 -0.23 0.00 0.11 -0.04 3.26 3.11 3a75A1 HIS 307 HB3 -0.70 0.12 0.06 -0.04 3.20 2.64 3a75A1 HIS 307 HD2 -0.17 -0.04 0.05 -0.04 6.97 6.76 3a75A1 HIS 307 HE1 -0.17 0.01 -0.03 -0.04 7.75 7.51 3a75A1 PHE 308 H 0.06 0.38 -0.40 -0.55 8.34 7.82 3a75A1 PHE 308 HA -0.08 0.18 0.75 -0.75 4.62 4.72 3a75A1 PHE 308 HB2 0.06 0.03 -0.02 -0.04 3.15 3.18 3a75A1 PHE 308 HB3 0.09 -0.06 0.03 -0.04 3.06 3.08 3a75A1 PHE 308 HD2 0.08 -0.02 -0.03 -0.04 7.28 7.27 3a75A1 PHE 308 HE2 0.11 0.02 -0.03 -0.04 7.38 7.45 3a75A1 PHE 308 HZ 0.11 0.35 0.08 -0.04 7.32 7.82 3a75A1 ASN 309 H 0.02 0.28 -0.21 -0.55 8.53 8.08 3a75A1 ASN 309 HA 0.01 -0.02 0.34 -0.75 4.76 4.34 3a75A1 ASN 309 HB2 -0.08 0.12 -0.09 -0.04 2.88 2.79 3a75A1 ASN 309 HB3 -0.10 0.05 0.00 -0.04 2.79 2.70 3a75A1 ASN 309 HD21 -0.07 -0.02 -0.04 -0.04 7.03 6.86 3a75A1 ASN 309 HD22 -0.10 0.04 -0.02 -0.04 7.74 7.62 3a75A1 LEU 310 H 0.08 0.14 -0.04 -0.55 8.37 8.00 3a75A1 LEU 310 HA 0.17 0.13 0.24 -0.75 4.35 4.14 3a75A1 LEU 310 HB2 0.04 -0.04 0.07 -0.04 1.64 1.67 3a75A1 LEU 310 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 3a75A1 LEU 310 HG 0.09 0.03 -0.00 -0.04 1.64 1.72 3a75A1 LEU 310 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 3a75A1 LEU 310 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 3a75A1 SER 311 H -0.02 0.06 -0.22 -0.55 8.46 7.73 3a75A1 SER 311 HA -0.03 0.18 0.34 -0.75 4.49 4.23 3a75A1 SER 311 HB2 -0.03 0.01 0.10 -0.04 3.95 3.99 3a75A1 SER 311 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.90 3a75A1 GLN 312 H -0.18 0.51 -0.36 -0.55 8.47 7.89 3a75A1 GLN 312 HA -0.18 0.02 0.61 -0.75 4.36 4.06 3a75A1 GLN 312 HB2 -0.31 -0.08 0.12 -0.04 2.15 1.83 3a75A1 GLN 312 HB3 -0.25 -0.01 0.10 -0.04 2.02 1.83 3a75A1 GLN 312 HG2 -0.68 0.33 0.05 -0.04 2.40 2.06 3a75A1 GLN 312 HG3 -1.52 -0.11 -0.34 -0.04 2.39 0.38 3a75A1 GLN 312 HE21 -0.14 -0.10 -0.04 -0.04 6.97 6.65 3a75A1 GLN 312 HE22 -0.21 0.52 0.02 -0.04 7.69 7.98 3a75A1 TYR 313 H -0.13 0.71 -0.00 -0.55 8.29 8.32 3a75A1 TYR 313 HA -0.11 0.09 0.87 -0.75 4.56 4.67 3a75A1 TYR 313 HB2 -0.16 0.11 0.05 -0.04 3.06 3.02 3a75A1 TYR 313 HB3 -0.21 -0.19 0.08 -0.04 2.98 2.63 3a75A1 TYR 313 HD2 -0.15 0.01 0.00 -0.04 7.15 6.97 3a75A1 TYR 313 HE2 -0.09 0.05 -0.05 -0.04 6.85 6.72 3a75A1 ASP 314 H 0.03 0.06 0.14 -0.55 8.40 8.08 3a75A1 ASP 314 HA -0.01 0.12 0.41 -0.75 4.63 4.39 3a75A1 ASP 314 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 3a75A1 ASP 314 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.65 3a75A1 VAL 315 H -0.03 0.15 0.17 -0.55 8.24 7.99 3a75A1 VAL 315 HA -0.09 0.14 0.33 -0.75 4.13 3.75 3a75A1 VAL 315 HB -0.03 0.04 0.14 -0.04 2.12 2.23 3a75A1 VAL 315 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.89 3a75A1 VAL 315 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 3a75A1 ARG 316 H -0.02 0.02 -0.33 -0.55 8.46 7.59 3a75A1 ARG 316 HA -0.05 0.29 0.97 -0.75 4.34 4.80 3a75A1 ARG 316 HB2 0.07 -0.03 0.04 -0.04 1.90 1.94 3a75A1 ARG 316 HB3 0.18 0.02 0.14 -0.04 1.80 2.11 3a75A1 ARG 316 HG2 0.06 0.12 -0.38 -0.04 1.67 1.43 3a75A1 ARG 316 HG3 0.04 -0.06 -0.12 -0.04 1.67 1.49 3a75A1 ARG 316 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 3a75A1 ARG 316 HD3 0.13 0.03 -0.02 -0.04 3.22 3.32 3a75A1 SER 317 H -0.12 0.55 -0.29 -0.55 8.46 8.06 3a75A1 SER 317 HA 0.02 0.10 0.48 -0.75 4.49 4.34 3a75A1 SER 317 HB2 -0.34 -0.10 0.12 -0.04 3.95 3.59 3a75A1 SER 317 HB3 -0.09 -0.03 0.15 -0.04 3.93 3.91 3a75A1 TRP 318 H 0.10 0.18 0.19 -0.55 7.97 7.89 3a75A1 TRP 318 HA 0.18 0.12 0.37 -0.75 4.62 4.54 3a75A1 TRP 318 HB2 0.01 0.05 0.08 -0.04 3.23 3.33 3a75A1 TRP 318 HB3 0.03 0.05 0.14 -0.04 3.23 3.40 3a75A1 TRP 318 HD1 -0.00 0.01 0.10 -0.04 7.22 7.29 3a75A1 TRP 318 HE1 -0.01 0.03 0.03 -0.04 10.20 10.20 3a75A1 TRP 318 HE3 -0.06 -0.04 -0.24 -0.04 7.59 7.21 3a75A1 TRP 318 HZ2 -0.03 0.00 -0.01 -0.04 7.44 7.36 3a75A1 TRP 318 HZ3 -0.08 0.33 0.02 -0.04 7.13 7.37 3a75A1 TRP 318 HH2 -0.05 0.00 -0.10 -0.04 7.19 7.00 3a75A1 GLU 319 H -1.26 0.03 -0.21 -0.55 8.60 6.62 3a75A1 GLU 319 HA -1.09 0.12 0.34 -0.75 4.29 2.91 3a75A1 GLU 319 HB2 -1.23 -0.07 0.06 -0.04 2.09 0.80 3a75A1 GLU 319 HB3 -1.75 0.09 -0.04 -0.04 1.99 0.26 3a75A1 GLU 319 HG2 -1.17 0.08 0.02 -0.04 2.34 1.22 3a75A1 GLU 319 HG3 -2.32 0.04 0.03 -0.04 2.34 0.05 3a75A1 LYS 320 H -0.43 0.12 -0.30 -0.55 8.42 7.25 3a75A1 LYS 320 HA -0.21 0.06 0.34 -0.75 4.32 3.76 3a75A1 LYS 320 HB2 -0.20 0.05 -0.00 -0.04 1.87 1.68 3a75A1 LYS 320 HB3 -0.46 0.10 0.01 -0.04 1.79 1.39 3a75A1 LYS 320 HG2 -0.19 -0.07 -0.12 -0.04 1.46 1.03 3a75A1 LYS 320 HG3 -0.11 -0.02 -0.04 -0.04 1.46 1.25 3a75A1 LYS 320 HD2 -0.17 -0.08 -0.02 -0.04 1.69 1.38 3a75A1 LYS 320 HD3 -0.28 0.12 0.05 -0.04 1.68 1.53 3a75A1 LYS 320 HE2 -1.12 -0.02 -0.15 -0.04 2.99 1.66 3a75A1 LYS 320 HE3 -0.34 -0.09 -0.14 -0.04 2.99 2.37 3a75A1 TYR 321 H -0.21 0.36 -0.19 -0.55 8.29 7.69 3a75A1 TYR 321 HA -0.03 0.02 0.42 -0.75 4.56 4.21 3a75A1 TYR 321 HB2 0.04 0.05 0.08 -0.04 3.06 3.19 3a75A1 TYR 321 HB3 0.00 -0.03 -0.01 -0.04 2.98 2.90 3a75A1 TYR 321 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 3a75A1 TYR 321 HE2 0.01 0.04 -0.08 -0.04 6.85 6.77 3a75A1 GLN 322 H 0.06 0.70 -0.16 -0.55 8.47 8.53 3a75A1 GLN 322 HA 0.07 -0.02 0.43 -0.75 4.36 4.08 3a75A1 GLN 322 HB2 0.33 -0.06 0.09 -0.04 2.15 2.47 3a75A1 GLN 322 HB3 0.04 0.07 0.21 -0.04 2.02 2.31 3a75A1 GLN 322 HG2 0.25 0.20 0.10 -0.04 2.40 2.91 3a75A1 GLN 322 HG3 -0.02 -0.03 -0.23 -0.04 2.39 2.07 3a75A1 GLN 322 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.84 3a75A1 GLN 322 HE22 0.04 0.25 0.05 -0.04 7.69 7.99 3a75A1 LEU 323 H -0.15 0.59 -0.11 -0.55 8.37 8.15 3a75A1 LEU 323 HA -0.23 0.03 0.36 -0.75 4.35 3.76 3a75A1 LEU 323 HB2 -0.15 0.09 0.12 -0.04 1.64 1.66 3a75A1 LEU 323 HB3 -0.26 -0.05 -0.01 -0.04 1.64 1.28 3a75A1 LEU 323 HG -0.28 0.12 0.08 -0.04 1.64 1.53 3a75A1 LEU 323 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 3a75A1 LEU 323 HD23 -0.62 -0.02 -0.11 -0.04 0.89 0.11 3a75A1 LEU 324 H -0.06 0.49 -0.13 -0.55 8.37 8.12 3a75A1 LEU 324 HA -0.02 0.01 0.46 -0.75 4.35 4.04 3a75A1 LEU 324 HB2 0.02 0.11 0.18 -0.04 1.64 1.91 3a75A1 LEU 324 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 3a75A1 LEU 324 HG -0.05 0.10 0.04 -0.04 1.64 1.69 3a75A1 LEU 324 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3a75A1 LEU 324 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 3a75A1 ALA 325 H -0.03 0.65 -0.14 -0.55 8.40 8.33 3a75A1 ALA 325 HA -0.12 -0.03 0.39 -0.75 4.34 3.83 3a75A1 ALA 325 HB3 -0.12 0.03 0.12 -0.04 1.41 1.40 3a75A1 GLU 326 H -0.13 0.62 -0.01 -0.55 8.60 8.53 3a75A1 GLU 326 HA -0.15 0.01 0.50 -0.75 4.29 3.90 3a75A1 GLU 326 HB2 -0.13 0.07 0.11 -0.04 2.09 2.10 3a75A1 GLU 326 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.93 3a75A1 GLU 326 HG2 -0.08 0.15 0.14 -0.04 2.34 2.51 3a75A1 GLU 326 HG3 -0.06 0.09 0.08 -0.04 2.34 2.41 3a75A1 THR 327 H -0.08 0.54 -0.24 -0.55 8.28 7.96 3a75A1 THR 327 HA 0.01 0.03 0.44 -0.75 4.39 4.11 3a75A1 THR 327 HB -0.01 0.07 0.20 -0.04 4.32 4.54 3a75A1 THR 327 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 3a75A1 MET 328 H 0.00 0.74 -0.04 -0.55 8.47 8.63 3a75A1 MET 328 HA 0.10 -0.07 0.35 -0.75 4.52 4.14 3a75A1 MET 328 HB2 0.06 0.17 0.18 -0.04 2.15 2.52 3a75A1 MET 328 HB3 0.36 -0.08 0.03 -0.04 2.03 2.30 3a75A1 MET 328 HG2 0.20 -0.09 0.02 -0.04 2.63 2.73 3a75A1 MET 328 HG3 0.07 0.15 0.09 -0.04 2.56 2.83 3a75A1 MET 328 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.06 3a75A1 HIS 329 H 0.04 0.49 -0.35 -0.55 8.41 8.05 3a75A1 HIS 329 HA 0.08 -0.02 0.23 -0.75 4.63 4.16 3a75A1 HIS 329 HB2 0.03 0.13 0.19 -0.04 3.26 3.56 3a75A1 HIS 329 HB3 0.02 -0.04 0.00 -0.04 3.20 3.14 3a75A1 HIS 329 HD2 0.02 -0.09 -0.09 -0.04 6.97 6.76 3a75A1 HIS 329 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 3a75A1 LEU 330 H 0.11 0.44 -0.17 -0.55 8.37 8.20 3a75A1 LEU 330 HA 0.08 0.05 0.44 -0.75 4.35 4.16 3a75A1 LEU 330 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 3a75A1 LEU 330 HB3 0.05 -0.07 0.00 -0.04 1.64 1.59 3a75A1 LEU 330 HG 0.06 0.26 0.12 -0.04 1.64 2.04 3a75A1 LEU 330 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.85 3a75A1 LEU 330 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 3a75A1 SER 331 H 0.03 0.58 -0.00 -0.55 8.46 8.53 3a75A1 SER 331 HA 0.02 0.00 0.49 -0.75 4.49 4.24 3a75A1 SER 331 HB2 -0.12 0.07 0.09 -0.04 3.95 3.95 3a75A1 SER 331 HB3 -0.05 -0.07 -0.00 -0.04 3.93 3.77 3a75A1 TYR 332 H 0.00 0.80 -0.05 -0.55 8.29 8.50 3a75A1 TYR 332 HA -0.29 -0.03 0.46 -0.75 4.56 3.93 3a75A1 TYR 332 HB2 -0.04 0.21 0.06 -0.04 3.06 3.26 3a75A1 TYR 332 HB3 -0.09 -0.03 -0.01 -0.04 2.98 2.81 3a75A1 TYR 332 HD2 -0.05 0.09 0.01 -0.04 7.15 7.17 3a75A1 TYR 332 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 3a75A1 ALA 333 H 0.02 0.42 -0.46 -0.55 8.40 7.83 3a75A1 ALA 333 HA -0.02 0.04 0.42 -0.75 4.34 4.02 3a75A1 ALA 333 HB3 0.02 0.05 -0.11 -0.04 1.41 1.34 3a75A1 ASP 334 H -0.04 0.53 -0.09 -0.55 8.40 8.25 3a75A1 ASP 334 HA 0.16 -0.01 0.44 -0.75 4.63 4.47 3a75A1 ASP 334 HB2 0.12 0.14 0.19 -0.04 2.71 3.12 3a75A1 ASP 334 HB3 0.50 -0.06 -0.04 -0.04 2.70 3.07 3a75A1 ARG 335 H -0.60 0.53 -0.23 -0.55 8.46 7.61 3a75A1 ARG 335 HA -0.19 -0.05 0.34 -0.75 4.34 3.69 3a75A1 ARG 335 HB2 -1.38 -0.03 0.07 -0.04 1.90 0.52 3a75A1 ARG 335 HB3 -0.39 0.16 0.17 -0.04 1.80 1.70 3a75A1 ARG 335 HG2 -0.06 0.08 -0.26 -0.04 1.67 1.40 3a75A1 ARG 335 HG3 0.01 -0.11 0.00 -0.04 1.67 1.54 3a75A1 ARG 335 HD2 -0.13 -0.05 -0.07 -0.04 3.22 2.94 3a75A1 ARG 335 HD3 0.05 0.05 -0.03 -0.04 3.22 3.25 3a75A1 ALA 336 H -0.12 0.47 -0.28 -0.55 8.40 7.92 3a75A1 ALA 336 HA -0.05 0.04 0.34 -0.75 4.34 3.91 3a75A1 ALA 336 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 3a75A1 SER 337 H -0.16 0.27 -0.38 -0.55 8.46 7.64 3a75A1 SER 337 HA -0.16 0.11 0.71 -0.75 4.49 4.40 3a75A1 SER 337 HB2 -0.91 0.02 0.12 -0.04 3.95 3.15 3a75A1 SER 337 HB3 -0.78 -0.06 0.03 -0.04 3.93 3.08 3a75A1 TYR 338 H 0.01 0.42 0.01 -0.55 8.29 8.18 3a75A1 TYR 338 HA 0.21 0.26 1.04 -0.75 4.56 5.32 3a75A1 TYR 338 HB2 0.17 0.03 -0.03 -0.04 3.06 3.19 3a75A1 TYR 338 HB3 0.16 -0.10 0.10 -0.04 2.98 3.10 3a75A1 TYR 338 HD2 0.40 0.04 -0.02 -0.04 7.15 7.53 3a75A1 TYR 338 HE2 0.34 -0.03 -0.01 -0.04 6.85 7.11 3a75A1 ALA 339 H 0.10 0.45 0.05 -0.55 8.40 8.45 3a75A1 ALA 339 HA 0.13 0.06 0.86 -0.75 4.34 4.63 3a75A1 ALA 339 HB3 0.20 0.02 0.04 -0.04 1.41 1.62 3a75A1 GLY 340 H 0.07 0.26 0.11 -0.55 8.43 8.32 3a75A1 GLY 340 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 3a75A1 GLY 340 HA3 -0.01 0.08 0.16 -0.51 4.01 3.74 3a75A1 ASP 341 H 0.05 0.17 0.10 -0.55 8.40 8.18 3a75A1 ASP 341 HA 0.12 0.09 0.55 -0.75 4.63 4.63 3a75A1 ASP 341 HB2 0.06 0.07 0.14 -0.04 2.71 2.95 3a75A1 ASP 341 HB3 0.09 0.00 0.18 -0.04 2.70 2.93 3a75A1 PRO 342 HA 0.14 0.38 0.55 -0.51 4.44 4.99 3a75A1 PRO 342 HB2 0.08 0.02 0.06 -0.04 2.28 2.40 3a75A1 PRO 342 HB3 0.08 0.00 0.14 -0.04 2.02 2.20 3a75A1 PRO 342 HG2 0.10 -0.00 -0.01 -0.04 2.03 2.07 3a75A1 PRO 342 HG3 0.08 0.20 -0.10 -0.04 2.03 2.17 3a75A1 PRO 342 HD2 0.12 0.03 0.16 -0.04 3.68 3.95 3a75A1 PRO 342 HD3 0.09 0.14 0.09 -0.04 3.65 3.93 3a75A1 GLU 343 H 0.20 0.05 -0.28 -0.55 8.60 8.02 3a75A1 GLU 343 HA 0.02 0.11 0.52 -0.75 4.29 4.19 3a75A1 GLU 343 HB2 0.30 -0.04 -0.01 -0.04 2.09 2.30 3a75A1 GLU 343 HB3 -0.12 0.03 0.03 -0.04 1.99 1.89 3a75A1 GLU 343 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3a75A1 GLU 343 HG3 0.11 -0.06 0.01 -0.04 2.34 2.36 3a75A1 PHE 344 H 0.37 0.15 -0.34 -0.55 8.34 7.96 3a75A1 PHE 344 HA 0.06 0.21 0.96 -0.75 4.62 5.10 3a75A1 PHE 344 HB2 0.06 0.00 0.07 -0.04 3.15 3.24 3a75A1 PHE 344 HB3 0.06 0.01 -0.02 -0.04 3.06 3.07 3a75A1 PHE 344 HD2 0.05 -0.07 -0.07 -0.04 7.28 7.15 3a75A1 PHE 344 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.33 3a75A1 PHE 344 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 3a75A1 VAL 345 H 0.23 0.48 0.14 -0.55 8.24 8.54 3a75A1 VAL 345 HA 0.26 0.20 0.86 -0.75 4.13 4.70 3a75A1 VAL 345 HB 0.34 0.00 -0.13 -0.04 2.12 2.29 3a75A1 VAL 345 HG13 0.18 0.01 -0.23 -0.04 0.97 0.89 3a75A1 VAL 345 HG23 0.08 0.04 -0.32 -0.04 0.95 0.71 3a75A1 ASN 346 H 0.40 0.09 0.08 -0.55 8.53 8.55 3a75A1 ASN 346 HA 0.25 0.09 0.52 -0.75 4.76 4.87 3a75A1 ASN 346 HB2 0.17 0.02 0.09 -0.04 2.88 3.12 3a75A1 ASN 346 HB3 0.33 -0.06 0.14 -0.04 2.79 3.16 3a75A1 ASN 346 HD21 0.31 -0.02 -0.07 -0.04 7.03 7.21 3a75A1 ASN 346 HD22 0.04 0.27 -0.00 -0.04 7.74 8.00 3a75A1 VAL 347 H 0.19 0.21 0.17 -0.55 8.24 8.26 3a75A1 VAL 347 HA 0.27 0.38 0.69 -0.75 4.13 4.71 3a75A1 VAL 347 HB 0.07 -0.08 0.20 -0.04 2.12 2.27 3a75A1 VAL 347 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3a75A1 VAL 347 HG23 0.13 0.10 -0.07 -0.04 0.95 1.06 3a75A1 PRO 348 HA -0.49 0.11 0.45 -0.51 4.44 4.00 3a75A1 PRO 348 HB2 -1.24 -0.11 0.00 -0.04 2.28 0.89 3a75A1 PRO 348 HB3 -3.17 0.11 -0.08 -0.04 2.02 -1.16 3a75A1 PRO 348 HG2 -0.70 -0.02 -0.02 -0.04 2.03 1.25 3a75A1 PRO 348 HG3 -1.38 0.06 0.00 -0.04 2.03 0.67 3a75A1 PRO 348 HD2 0.03 0.21 0.13 -0.04 3.68 4.00 3a75A1 PRO 348 HD3 0.18 0.30 0.18 -0.04 3.65 4.27 3a75A1 LEU 349 H -0.13 0.68 -0.09 -0.55 8.37 8.28 3a75A1 LEU 349 HA -0.19 0.05 0.29 -0.75 4.35 3.75 3a75A1 LEU 349 HB2 -0.08 0.06 0.07 -0.04 1.64 1.65 3a75A1 LEU 349 HB3 -0.06 0.01 0.14 -0.04 1.64 1.68 3a75A1 LEU 349 HG -0.11 -0.03 -0.01 -0.04 1.64 1.44 3a75A1 LEU 349 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 3a75A1 LEU 349 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.59 3a75A1 LYS 350 H -0.11 0.13 -0.12 -0.55 8.42 7.77 3a75A1 LYS 350 HA -0.04 0.11 0.35 -0.75 4.32 3.98 3a75A1 LYS 350 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 3a75A1 LYS 350 HB3 0.02 0.08 0.03 -0.04 1.79 1.87 3a75A1 LYS 350 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 3a75A1 LYS 350 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 3a75A1 LYS 350 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3a75A1 LYS 350 HD3 0.02 -0.01 0.05 -0.04 1.68 1.69 3a75A1 LYS 350 HE2 0.04 -0.01 0.03 -0.04 2.99 3.02 3a75A1 LYS 350 HE3 0.05 0.05 0.04 -0.04 2.99 3.09 3a75A1 GLY 351 H -0.25 0.06 -0.41 -0.55 8.43 7.29 3a75A1 GLY 351 HA2 -0.06 0.10 0.28 -0.51 4.01 3.82 3a75A1 GLY 351 HA3 -0.34 0.15 0.21 -0.51 4.01 3.52 3a75A1 LEU 352 H -0.31 0.60 -0.12 -0.55 8.37 7.98 3a75A1 LEU 352 HA -0.39 -0.01 0.25 -0.75 4.35 3.45 3a75A1 LEU 352 HB2 -0.22 0.08 -0.03 -0.04 1.64 1.43 3a75A1 LEU 352 HB3 -0.10 -0.04 -0.05 -0.04 1.64 1.41 3a75A1 LEU 352 HG -0.41 0.08 -0.04 -0.04 1.64 1.23 3a75A1 LEU 352 HD13 -0.12 -0.02 -0.25 -0.04 0.93 0.50 3a75A1 LEU 352 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.82 3a75A1 LEU 353 H -0.08 0.27 -0.59 -0.55 8.37 7.43 3a75A1 LEU 353 HA 0.02 0.14 0.82 -0.75 4.35 4.58 3a75A1 LEU 353 HB2 -0.05 0.10 0.03 -0.04 1.64 1.68 3a75A1 LEU 353 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.61 3a75A1 LEU 353 HG -0.13 -0.01 -0.19 -0.04 1.64 1.28 3a75A1 LEU 353 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 3a75A1 LEU 353 HD23 -0.07 0.07 -0.11 -0.04 0.89 0.74 3a75A1 HIS 354 H 0.06 0.35 -0.16 -0.55 8.41 8.11 3a75A1 HIS 354 HA -0.04 0.12 0.51 -0.75 4.63 4.46 3a75A1 HIS 354 HB2 -0.04 0.23 0.23 -0.04 3.26 3.65 3a75A1 HIS 354 HB3 -0.19 -0.12 0.22 -0.04 3.20 3.07 3a75A1 HIS 354 HD2 0.04 0.09 0.09 -0.04 6.97 7.14 3a75A1 HIS 354 HE1 0.04 0.01 0.04 -0.04 7.75 7.79 3a75A1 PRO 355 HA -0.07 0.09 0.36 -0.51 4.44 4.31 3a75A1 PRO 355 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 3a75A1 PRO 355 HB3 -0.10 0.06 0.15 -0.04 2.02 2.09 3a75A1 PRO 355 HG2 -0.34 -0.03 0.12 -0.04 2.03 1.75 3a75A1 PRO 355 HG3 -0.23 0.06 0.12 -0.04 2.03 1.94 3a75A1 PRO 355 HD2 -1.04 0.09 0.28 -0.04 3.68 2.97 3a75A1 PRO 355 HD3 -0.27 0.21 0.28 -0.04 3.65 3.82 3a75A1 ASP 356 H 0.40 0.15 -0.21 -0.55 8.40 8.19 3a75A1 ASP 356 HA -0.05 0.13 0.59 -0.75 4.63 4.54 3a75A1 ASP 356 HB2 -0.20 0.03 0.03 -0.04 2.71 2.52 3a75A1 ASP 356 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 3a75A1 TYR 357 H -0.24 0.31 -0.25 -0.55 8.29 7.56 3a75A1 TYR 357 HA -0.33 0.06 0.51 -0.75 4.56 4.04 3a75A1 TYR 357 HB2 -0.53 -0.04 0.11 -0.04 3.06 2.55 3a75A1 TYR 357 HB3 -0.19 0.18 0.13 -0.04 2.98 3.06 3a75A1 TYR 357 HD2 0.08 0.10 -0.13 -0.04 7.15 7.16 3a75A1 TYR 357 HE2 0.08 -0.10 -0.15 -0.04 6.85 6.64 3a75A1 ILE 358 H -0.02 0.63 -0.08 -0.55 8.25 8.23 3a75A1 ILE 358 HA -0.13 0.03 0.27 -0.75 4.18 3.59 3a75A1 ILE 358 HB -0.05 0.07 0.00 -0.04 1.89 1.87 3a75A1 ILE 358 HG12 0.03 0.12 -0.32 -0.04 1.49 1.28 3a75A1 ILE 358 HG13 0.00 -0.01 -0.13 -0.04 1.21 1.03 3a75A1 ILE 358 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.58 3a75A1 ILE 358 HD13 0.05 -0.00 0.01 -0.04 0.88 0.89 3a75A1 LYS 359 H -0.11 0.40 -0.47 -0.55 8.42 7.68 3a75A1 LYS 359 HA -0.15 0.02 0.42 -0.75 4.32 3.86 3a75A1 LYS 359 HB2 -0.08 0.08 0.13 -0.04 1.87 1.96 3a75A1 LYS 359 HB3 -0.07 0.08 0.14 -0.04 1.79 1.90 3a75A1 LYS 359 HG2 -0.08 -0.00 -0.11 -0.04 1.46 1.23 3a75A1 LYS 359 HG3 -0.13 -0.02 0.04 -0.04 1.46 1.31 3a75A1 LYS 359 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 3a75A1 LYS 359 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 3a75A1 LYS 359 HE2 -0.04 0.07 -0.03 -0.04 2.99 2.96 3a75A1 LYS 359 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3a75A1 GLU 360 H -0.15 0.39 -0.27 -0.55 8.60 8.03 3a75A1 GLU 360 HA -0.05 -0.00 0.36 -0.75 4.29 3.84 3a75A1 GLU 360 HB2 -0.22 0.16 0.21 -0.04 2.09 2.20 3a75A1 GLU 360 HB3 -0.05 -0.07 0.01 -0.04 1.99 1.83 3a75A1 GLU 360 HG2 0.06 -0.06 0.06 -0.04 2.34 2.37 3a75A1 GLU 360 HG3 0.04 0.26 0.16 -0.04 2.34 2.77 3a75A1 ARG 361 H -0.26 0.46 -0.28 -0.55 8.46 7.83 3a75A1 ARG 361 HA -0.09 0.03 0.41 -0.75 4.34 3.94 3a75A1 ARG 361 HB2 -0.11 0.10 0.07 -0.04 1.90 1.91 3a75A1 ARG 361 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 3a75A1 ARG 361 HG2 -0.71 0.28 -0.03 -0.04 1.67 1.17 3a75A1 ARG 361 HG3 -0.32 -0.03 -0.07 -0.04 1.67 1.21 3a75A1 ARG 361 HD2 -0.19 0.02 -0.10 -0.04 3.22 2.91 3a75A1 ARG 361 HD3 -0.60 -0.09 -0.06 -0.04 3.22 2.42 3a75A1 GLN 362 H -0.08 0.59 -0.01 -0.55 8.47 8.42 3a75A1 GLN 362 HA 0.20 -0.01 0.43 -0.75 4.36 4.22 3a75A1 GLN 362 HB2 -0.26 0.06 0.12 -0.04 2.15 2.03 3a75A1 GLN 362 HB3 -0.29 -0.06 0.06 -0.04 2.02 1.69 3a75A1 GLN 362 HG2 0.07 0.09 0.21 -0.04 2.40 2.73 3a75A1 GLN 362 HG3 -0.05 0.31 0.14 -0.04 2.39 2.75 3a75A1 GLN 362 HE21 -0.01 -0.11 0.02 -0.04 6.97 6.83 3a75A1 GLN 362 HE22 0.03 0.24 0.23 -0.04 7.69 8.15 3a75A1 GLN 363 H -0.07 0.51 -0.39 -0.55 8.47 7.97 3a75A1 GLN 363 HA -0.01 -0.01 0.41 -0.75 4.36 3.99 3a75A1 GLN 363 HB2 -0.05 0.19 0.18 -0.04 2.15 2.43 3a75A1 GLN 363 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.97 3a75A1 GLN 363 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.30 3a75A1 GLN 363 HG3 0.01 -0.05 0.04 -0.04 2.39 2.34 3a75A1 GLN 363 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 3a75A1 GLN 363 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 3a75A1 LEU 364 H 0.02 0.36 -0.40 -0.55 8.37 7.81 3a75A1 LEU 364 HA 0.04 0.03 0.49 -0.75 4.35 4.15 3a75A1 LEU 364 HB2 0.03 0.16 0.09 -0.04 1.64 1.88 3a75A1 LEU 364 HB3 0.04 -0.12 0.11 -0.04 1.64 1.63 3a75A1 LEU 364 HG 0.01 0.21 0.08 -0.04 1.64 1.89 3a75A1 LEU 364 HD13 0.02 -0.04 0.01 -0.04 0.93 0.88 3a75A1 LEU 364 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3a75A1 ILE 365 H 0.13 0.46 -0.41 -0.55 8.25 7.87 3a75A1 ILE 365 HA 0.01 0.04 0.84 -0.75 4.18 4.31 3a75A1 ILE 365 HB 0.17 0.17 0.13 -0.04 1.89 2.32 3a75A1 ILE 365 HG12 -0.02 -0.03 -0.17 -0.04 1.49 1.22 3a75A1 ILE 365 HG13 0.05 0.13 -0.12 -0.04 1.21 1.22 3a75A1 ILE 365 HG23 -0.46 -0.04 -0.17 -0.04 0.93 0.22 3a75A1 ILE 365 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 3a75A1 ASN 366 H -0.00 0.28 0.16 -0.55 8.53 8.43 3a75A1 ASN 366 HA 0.10 0.16 0.87 -0.75 4.76 5.15 3a75A1 ASN 366 HB2 0.05 0.05 0.04 -0.04 2.88 2.97 3a75A1 ASN 366 HB3 0.07 -0.17 -0.02 -0.04 2.79 2.62 3a75A1 ASN 366 HD21 0.08 0.06 -0.11 -0.04 7.03 7.03 3a75A1 ASN 366 HD22 0.10 -0.08 0.03 -0.04 7.74 7.76 3a75A1 LEU 367 H 0.09 0.19 0.12 -0.55 8.37 8.23 3a75A1 LEU 367 HA -0.01 0.09 0.36 -0.75 4.35 4.04 3a75A1 LEU 367 HB2 0.09 0.00 0.17 -0.04 1.64 1.86 3a75A1 LEU 367 HB3 0.14 0.01 -0.09 -0.04 1.64 1.66 3a75A1 LEU 367 HG -0.03 0.06 0.02 -0.04 1.64 1.65 3a75A1 LEU 367 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.81 3a75A1 LEU 367 HD23 -0.41 -0.01 0.06 -0.04 0.89 0.49 3a75A1 ASP 368 H 0.10 0.02 -0.21 -0.55 8.40 7.77 3a75A1 ASP 368 HA 0.15 0.25 0.83 -0.75 4.63 5.10 3a75A1 ASP 368 HB2 0.08 0.01 0.02 -0.04 2.71 2.78 3a75A1 ASP 368 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 3a75A1 GLN 369 H 0.06 0.35 -0.27 -0.55 8.47 8.06 3a75A1 GLN 369 HA 0.01 0.13 0.62 -0.75 4.36 4.36 3a75A1 GLN 369 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 3a75A1 GLN 369 HB3 0.02 0.04 -0.11 -0.04 2.02 1.92 3a75A1 GLN 369 HG2 0.04 -0.14 -0.15 -0.04 2.40 2.11 3a75A1 GLN 369 HG3 0.03 0.05 -0.23 -0.04 2.39 2.20 3a75A1 GLN 369 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.88 3a75A1 GLN 369 HE22 0.04 0.04 -0.15 -0.04 7.69 7.57 3a75A1 VAL 370 H 0.01 0.14 0.12 -0.55 8.24 7.96 3a75A1 VAL 370 HA 0.03 0.20 0.86 -0.75 4.13 4.47 3a75A1 VAL 370 HB 0.02 -0.04 0.04 -0.04 2.12 2.09 3a75A1 VAL 370 HG13 0.06 0.02 -0.20 -0.04 0.97 0.81 3a75A1 VAL 370 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 3a75A1 ASN 371 H 0.05 0.20 0.12 -0.55 8.53 8.36 3a75A1 ASN 371 HA 0.04 0.08 0.67 -0.75 4.76 4.80 3a75A1 ASN 371 HB2 0.04 0.16 0.11 -0.04 2.88 3.15 3a75A1 ASN 371 HB3 0.07 -0.00 0.16 -0.04 2.79 2.98 3a75A1 ASN 371 HD21 0.04 0.05 -0.08 -0.04 7.03 7.00 3a75A1 ASN 371 HD22 0.05 0.08 -0.00 -0.04 7.74 7.82 3a75A1 LYS 372 H 0.03 0.18 0.11 -0.55 8.42 8.18 3a75A1 LYS 372 HA 0.03 0.18 0.62 -0.75 4.32 4.39 3a75A1 LYS 372 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 3a75A1 LYS 372 HB3 0.00 0.00 0.12 -0.04 1.79 1.88 3a75A1 LYS 372 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.37 3a75A1 LYS 372 HG3 0.02 0.10 -0.09 -0.04 1.46 1.45 3a75A1 LYS 372 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 3a75A1 LYS 372 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3a75A1 LYS 372 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 3a75A1 LYS 372 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3a75A1 LYS 373 H 0.02 0.02 -0.36 -0.55 8.42 7.54 3a75A1 LYS 373 HA -0.01 0.23 0.76 -0.75 4.32 4.55 3a75A1 LYS 373 HB2 0.02 -0.06 0.08 -0.04 1.87 1.86 3a75A1 LYS 373 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 3a75A1 LYS 373 HG2 -0.00 0.09 -0.04 -0.04 1.46 1.46 3a75A1 LYS 373 HG3 0.00 -0.10 -0.45 -0.04 1.46 0.87 3a75A1 LYS 373 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 3a75A1 LYS 373 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 3a75A1 LYS 373 HE2 0.00 0.03 -0.04 -0.04 2.99 2.95 3a75A1 LYS 373 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 3a75A1 PRO 374 HA 0.04 0.02 0.44 -0.51 4.44 4.43 3a75A1 PRO 374 HB2 0.05 0.09 -0.19 -0.04 2.28 2.20 3a75A1 PRO 374 HB3 0.10 0.01 0.01 -0.04 2.02 2.10 3a75A1 PRO 374 HG2 -0.09 0.02 0.02 -0.04 2.03 1.94 3a75A1 PRO 374 HG3 -0.18 0.02 0.00 -0.04 2.03 1.84 3a75A1 PRO 374 HD2 -0.04 0.18 -0.20 -0.04 3.68 3.57 3a75A1 PRO 374 HD3 0.01 0.28 -0.28 -0.04 3.65 3.62 3a75A1 LYS 375 H 0.05 0.20 0.20 -0.55 8.42 8.31 3a75A1 LYS 375 HA 0.03 0.15 0.85 -0.75 4.32 4.59 3a75A1 LYS 375 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.84 3a75A1 LYS 375 HB3 0.06 0.08 0.00 -0.04 1.79 1.90 3a75A1 LYS 375 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.38 3a75A1 LYS 375 HG3 0.03 0.15 -0.41 -0.04 1.46 1.19 3a75A1 LYS 375 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.66 3a75A1 LYS 375 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.58 3a75A1 LYS 375 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 3a75A1 LYS 375 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.91 3a75A1 ALA 376 H 0.05 0.11 0.10 -0.55 8.40 8.11 3a75A1 ALA 376 HA 0.15 0.02 0.29 -0.75 4.34 4.05 3a75A1 ALA 376 HB3 0.10 0.04 -0.03 -0.04 1.41 1.48 3a75A1 GLY 377 H 0.36 0.03 0.11 -0.55 8.43 8.39 3a75A1 GLY 377 HA2 0.22 0.20 0.65 -0.51 4.01 4.57 3a75A1 GLY 377 HA3 0.34 -0.01 0.30 -0.51 4.01 4.13 3a75A1 ASP 378 H 0.38 0.17 0.04 -0.55 8.40 8.44 3a75A1 ASP 378 HA 0.20 0.31 1.06 -0.75 4.63 5.44 3a75A1 ASP 378 HB2 0.19 0.09 -0.03 -0.04 2.71 2.92 3a75A1 ASP 378 HB3 0.17 0.01 0.18 -0.04 2.70 3.02 3a75A1 PRO 379 HA -0.67 0.14 0.35 -0.51 4.44 3.75 3a75A1 PRO 379 HB2 -0.82 -0.05 -0.14 -0.04 2.28 1.23 3a75A1 PRO 379 HB3 -1.09 0.07 -0.18 -0.04 2.02 0.78 3a75A1 PRO 379 HG2 -1.48 0.02 -0.01 -0.04 2.03 0.51 3a75A1 PRO 379 HG3 -1.22 0.10 -0.03 -0.04 2.03 0.84 3a75A1 PRO 379 HD2 -0.38 0.22 0.16 -0.04 3.68 3.64 3a75A1 PRO 379 HD3 -0.25 0.13 -0.23 -0.04 3.65 3.25 3a75A1 TRP 380 H -0.20 0.14 -0.33 -0.55 7.97 7.04 3a75A1 TRP 380 HA -0.13 0.08 0.27 -0.75 4.62 4.09 3a75A1 TRP 380 HB2 -0.09 -0.03 0.00 -0.04 3.23 3.07 3a75A1 TRP 380 HB3 -0.09 0.22 0.08 -0.04 3.23 3.40 3a75A1 TRP 380 HD1 -0.08 0.02 0.03 -0.04 7.22 7.15 3a75A1 TRP 380 HE1 0.04 0.10 0.01 -0.04 10.20 10.31 3a75A1 TRP 380 HE3 -0.07 0.25 -0.39 -0.04 7.59 7.33 3a75A1 TRP 380 HZ2 0.13 0.17 -0.02 -0.04 7.44 7.68 3a75A1 TRP 380 HZ3 -0.03 0.06 -0.28 -0.04 7.13 6.84 3a75A1 TRP 380 HH2 0.04 0.02 -0.44 -0.04 7.19 6.76 3a75A1 LYS 381 H -0.03 0.27 -0.50 -0.55 8.42 7.60 3a75A1 LYS 381 HA -0.12 0.09 0.43 -0.75 4.32 3.97 3a75A1 LYS 381 HB2 -0.11 -0.05 0.09 -0.04 1.87 1.76 3a75A1 LYS 381 HB3 -0.32 0.14 0.07 -0.04 1.79 1.65 3a75A1 LYS 381 HG2 -0.32 -0.02 0.00 -0.04 1.46 1.08 3a75A1 LYS 381 HG3 -0.93 -0.01 -0.11 -0.04 1.46 0.37 3a75A1 LYS 381 HD2 -0.21 0.03 0.16 -0.04 1.69 1.63 3a75A1 LYS 381 HD3 -0.12 -0.01 0.05 -0.04 1.68 1.56 3a75A1 LYS 381 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.84 3a75A1 LYS 381 HE3 -0.19 -0.01 0.02 -0.04 2.99 2.77 3a75A1 TYR 382 H -0.11 0.46 -0.44 -0.55 8.29 7.66 3a75A1 TYR 382 HA -0.22 0.16 0.77 -0.75 4.56 4.52 3a75A1 TYR 382 HB2 -0.23 0.14 0.15 -0.04 3.06 3.08 3a75A1 TYR 382 HB3 -0.48 -0.08 0.19 -0.04 2.98 2.57 3a75A1 TYR 382 HD2 -0.35 0.03 -0.00 -0.04 7.15 6.78 3a75A1 TYR 382 HE2 0.07 0.01 -0.08 -0.04 6.85 6.81 3a75A1 GLN 383 H -0.03 0.51 -0.23 -0.55 8.47 8.17 3a75A1 GLN 383 HA 0.03 0.07 0.49 -0.75 4.36 4.19 3a75A1 GLN 383 HB2 0.01 -0.10 0.13 -0.04 2.15 2.14 3a75A1 GLN 383 HB3 -0.04 0.00 -0.25 -0.04 2.02 1.69 3a75A1 GLN 383 HG2 -0.23 -0.00 -0.18 -0.04 2.40 1.95 3a75A1 GLN 383 HG3 0.10 0.25 -0.38 -0.04 2.39 2.32 3a75A1 GLN 383 HE21 0.03 -0.08 -0.05 -0.04 6.97 6.82 3a75A1 GLN 383 HE22 0.19 0.62 -0.02 -0.04 7.69 8.44 3a75A1 GLU 384 H 0.06 0.04 0.12 -0.55 8.60 8.27 3a75A1 GLU 384 HA 0.07 0.20 0.69 -0.75 4.29 4.49 3a75A1 GLU 384 HB2 0.06 -0.03 0.09 -0.04 2.09 2.17 3a75A1 GLU 384 HB3 0.05 -0.01 0.09 -0.04 1.99 2.07 3a75A1 GLU 384 HG2 0.03 0.06 -0.05 -0.04 2.34 2.33 3a75A1 GLU 384 HG3 0.04 -0.02 0.03 -0.04 2.34 2.34 3a75A1 GLY 385 H 0.05 0.06 0.16 -0.55 8.43 8.15 3a75A1 GLY 385 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.82 3a75A1 GLY 385 HA3 0.11 0.11 0.50 -0.51 4.01 4.21 3a75A1 SER 386 H -0.31 0.26 0.19 -0.55 8.46 8.06 3a75A1 SER 386 HA -1.42 0.13 0.77 -0.75 4.49 3.22 3a75A1 SER 386 HB2 -0.37 -0.02 -0.03 -0.04 3.95 3.49 3a75A1 SER 386 HB3 -0.57 0.06 0.07 -0.04 3.93 3.45 3a75A1 ALA 387 H -1.61 0.09 0.15 -0.55 8.40 6.48 3a75A1 ALA 387 HA -0.66 0.11 0.49 -0.75 4.34 3.53 3a75A1 ALA 387 HB3 -0.91 0.03 0.14 -0.04 1.41 0.62 3a75A1 ASN 388 H -0.35 0.12 0.12 -0.55 8.53 7.87 3a75A1 ASN 388 HA -0.16 0.16 0.81 -0.75 4.76 4.82 3a75A1 ASN 388 HB2 0.00 0.01 0.21 -0.04 2.88 3.07 3a75A1 ASN 388 HB3 -0.05 0.02 0.08 -0.04 2.79 2.79 3a75A1 ASN 388 HD21 0.16 0.30 0.20 -0.04 7.03 7.64 3a75A1 ASN 388 HD22 0.08 -0.03 0.11 -0.04 7.74 7.86 3a75A1 TYR 389 H -0.46 0.36 -0.30 -0.55 8.29 7.33 3a75A1 TYR 389 HA 0.03 0.05 0.36 -0.75 4.56 4.25 3a75A1 TYR 389 HB2 0.07 0.06 0.11 -0.04 3.06 3.25 3a75A1 TYR 389 HB3 0.08 0.11 0.09 -0.04 2.98 3.22 3a75A1 TYR 389 HD2 0.11 0.14 -0.29 -0.04 7.15 7.07 3a75A1 TYR 389 HE2 0.31 0.15 0.00 -0.04 6.85 7.27 3a75A1 LYS 390 H 0.19 0.12 0.09 -0.55 8.42 8.27 3a75A1 LYS 390 HA 0.07 0.17 0.80 -0.75 4.32 4.61 3a75A1 LYS 390 HB2 0.08 0.01 -0.03 -0.04 1.87 1.89 3a75A1 LYS 390 HB3 0.05 -0.00 0.10 -0.04 1.79 1.90 3a75A1 LYS 390 HG2 0.02 0.03 -0.07 -0.04 1.46 1.40 3a75A1 LYS 390 HG3 0.04 -0.05 -0.13 -0.04 1.46 1.28 3a75A1 LYS 390 HD2 0.03 0.00 -0.03 -0.04 1.69 1.66 3a75A1 LYS 390 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 3a75A1 LYS 390 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3a75A1 LYS 390 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3a75A1 GLN 391 H 0.07 0.15 0.14 -0.55 8.47 8.28 3a75A1 GLN 391 HA 0.07 0.24 0.83 -0.75 4.36 4.74 3a75A1 GLN 391 HB2 0.04 -0.05 0.18 -0.04 2.15 2.28 3a75A1 GLN 391 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 3a75A1 GLN 391 HG2 0.09 -0.06 -0.03 -0.04 2.40 2.36 3a75A1 GLN 391 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 3a75A1 GLN 391 HE21 0.05 0.36 0.03 -0.04 6.97 7.37 3a75A1 GLN 391 HE22 0.25 -0.10 -0.17 -0.04 7.69 7.62 3a75A1 VAL 392 H 0.03 0.35 0.07 -0.55 8.24 8.13 3a75A1 VAL 392 HA 0.02 0.11 0.96 -0.75 4.13 4.47 3a75A1 VAL 392 HB 0.03 0.03 0.05 -0.04 2.12 2.19 3a75A1 VAL 392 HG13 0.02 0.06 -0.09 -0.04 0.97 0.92 3a75A1 VAL 392 HG23 0.05 -0.02 -0.27 -0.04 0.95 0.66 3a75A1 GLU 393 H 0.01 0.09 0.09 -0.55 8.60 8.25 3a75A1 GLU 393 HA -0.01 0.05 0.47 -0.75 4.29 4.04 3a75A1 GLU 393 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 3a75A1 GLU 393 HB3 0.00 -0.03 0.06 -0.04 1.99 1.99 3a75A1 GLU 393 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 3a75A1 GLU 393 HG3 -0.01 0.16 -0.05 -0.04 2.34 2.40 3a75A1 GLN 394 H -0.01 0.13 0.22 -0.55 8.47 8.26 3a75A1 GLN 394 HA 0.01 0.20 0.82 -0.75 4.36 4.63 3a75A1 GLN 394 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.12 3a75A1 GLN 394 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3a75A1 GLN 394 HG2 -0.01 0.11 -0.07 -0.04 2.40 2.39 3a75A1 GLN 394 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.34 3a75A1 GLN 394 HE21 0.03 -0.07 -0.06 -0.04 6.97 6.83 3a75A1 GLN 394 HE22 0.01 0.15 -0.11 -0.04 7.69 7.70 3a75A1 PRO 395 HA -0.01 0.16 0.40 -0.51 4.44 4.48 3a75A1 PRO 395 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 3a75A1 PRO 395 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 3a75A1 PRO 395 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 3a75A1 PRO 395 HG3 0.03 -0.00 0.08 -0.04 2.03 2.09 3a75A1 PRO 395 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 3a75A1 PRO 395 HD3 0.02 0.17 0.15 -0.04 3.65 3.95