============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 9 0.840 13.431 37.143 90.824 -99.200 -91.000 TRP 27 1.040 -22.118 50.106 65.145 -99.200 -91.000 TRP6 27 1.020 -21.581 49.816 62.861 -99.200 -91.000 PHE 34 1.000 -31.185 35.877 50.693 -99.200 -91.000 PHE 70 1.000 -6.680 51.393 63.856 -99.200 -91.000 PHE 75 1.000 -17.520 37.967 51.371 -99.200 -91.000 TYR 77 0.840 -20.131 30.920 49.889 -99.200 -91.000 TYR 87 0.840 -29.187 38.592 59.928 -99.200 -91.000 HIS 89 0.900 -24.663 30.494 66.182 -99.200 -91.000 TYR 109 0.840 -13.274 30.919 65.132 -99.200 -91.000 TRP 114 1.040 -15.533 27.875 75.592 -99.200 -91.000 TRP6 114 1.020 -16.184 25.721 76.339 -99.200 -91.000 TRP 137 1.040 -7.570 36.765 60.699 -99.200 -91.000 TRP6 137 1.020 -5.224 36.695 61.034 -99.200 -91.000 HIS 155 0.900 5.884 31.937 50.806 -99.200 -91.000 TYR 162 0.840 -10.204 27.418 38.743 -99.200 -91.000 PHE 168 1.000 -21.238 26.670 37.305 -99.200 -91.000 HIS 170 0.900 -26.128 27.436 33.480 -99.200 -91.000 PHE 218 1.000 -5.856 29.018 28.701 -99.200 -91.000 TRP 228 1.040 -18.524 11.125 37.058 -99.200 -91.000 TRP6 228 1.020 -16.416 12.099 36.641 -99.200 -91.000 PHE 243 1.000 -9.830 14.919 26.737 -99.200 -91.000 TRP 247 1.040 -8.826 20.878 39.700 -99.200 -91.000 TRP6 247 1.020 -7.771 22.934 40.235 -99.200 -91.000 TYR 255 0.840 -18.344 14.998 54.658 -99.200 -91.000 HIS 260 0.900 -12.901 12.368 46.842 -99.200 -91.000 PHE 280 1.000 -7.022 21.501 61.452 -99.200 -91.000 HIS 283 0.900 -10.971 21.469 54.285 -99.200 -91.000 PHE 294 1.000 -3.891 21.020 42.248 -99.200 -91.000 PHE 308 1.000 -8.142 29.089 53.253 -99.200 -91.000 HIS 318 0.900 -0.131 15.684 55.878 -99.200 -91.000 HIS 325 0.900 -16.367 26.665 46.460 -99.200 -91.000 PHE 326 1.000 -18.626 32.034 45.427 -99.200 -91.000 HIS 331 0.900 -11.257 31.440 49.447 -99.200 -91.000 HIS 333 0.900 -5.804 40.198 50.275 -99.200 -91.000 TYR 338 0.840 -0.349 26.095 50.246 -99.200 -91.000 TRP 343 1.040 -3.856 26.358 39.450 -99.200 -91.000 TRP6 343 1.020 -4.214 27.525 37.430 -99.200 -91.000 HIS 346 0.900 -13.654 35.556 37.143 -99.200 -91.000 PHE 347 1.000 -17.803 30.647 40.696 -99.200 -91.000 TRP 349 1.040 -21.740 33.855 39.708 -99.200 -91.000 TRP6 349 1.020 -22.231 31.776 40.723 -99.200 -91.000 PHE 354 1.000 -16.999 42.737 47.848 -99.200 -91.000 TRP 366 1.040 -1.388 40.913 38.280 -99.200 -91.000 TRP6 366 1.020 0.971 40.924 38.431 -99.200 -91.000 HIS 371 0.900 -3.531 50.539 53.843 -99.200 -91.000 PHE 375 1.000 -12.138 43.233 47.175 -99.200 -91.000 TRP 384 1.040 -28.985 43.080 44.924 -99.200 -91.000 TRP6 384 1.020 -26.948 42.736 43.776 -99.200 -91.000 PHE 391 1.000 -25.765 42.652 67.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pp3A1 SER 4 HA -0.01 -0.09 0.21 -0.75 4.49 3.85 2pp3A1 SER 4 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.90 2pp3A1 SER 4 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2pp3A1 ALA 5 H -0.01 0.07 0.10 -0.55 8.40 8.02 2pp3A1 ALA 5 HA -0.02 0.08 0.45 -0.75 4.34 4.09 2pp3A1 ALA 5 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2pp3A1 ASN 6 H -0.02 0.13 -0.04 -0.55 8.53 8.06 2pp3A1 ASN 6 HA -0.04 0.16 0.56 -0.75 4.76 4.69 2pp3A1 ASN 6 HB2 -0.03 0.04 0.14 -0.04 2.88 2.98 2pp3A1 ASN 6 HB3 -0.03 0.01 -0.28 -0.04 2.79 2.45 2pp3A1 ASN 6 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.85 2pp3A1 ASN 6 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 2pp3A1 SER 7 H -0.03 0.33 0.11 -0.55 8.46 8.32 2pp3A1 SER 7 HA -0.01 0.15 0.57 -0.75 4.49 4.45 2pp3A1 SER 7 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 2pp3A1 SER 7 HB3 -0.01 0.14 -0.25 -0.04 3.93 3.77 2pp3A1 ASP 8 H -0.01 0.13 0.12 -0.55 8.40 8.09 2pp3A1 ASP 8 HA -0.00 0.13 0.50 -0.75 4.63 4.50 2pp3A1 ASP 8 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.72 2pp3A1 ASP 8 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76 2pp3A1 ALA 9 H -0.00 -0.08 -0.35 -0.55 8.40 7.41 2pp3A1 ALA 9 HA 0.01 0.22 0.79 -0.75 4.34 4.60 2pp3A1 ALA 9 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 2pp3A1 VAL 10 H 0.02 0.28 0.17 -0.55 8.24 8.15 2pp3A1 VAL 10 HA -0.06 0.17 0.76 -0.75 4.13 4.24 2pp3A1 VAL 10 HB -0.01 0.06 -0.13 -0.04 2.12 2.01 2pp3A1 VAL 10 HG13 0.13 -0.02 -0.05 -0.04 0.97 0.98 2pp3A1 VAL 10 HG23 -0.21 0.02 -0.00 -0.04 0.95 0.72 2pp3A1 THR 11 H -0.18 0.27 0.17 -0.55 8.28 7.99 2pp3A1 THR 11 HA 0.03 0.18 0.90 -0.75 4.39 4.75 2pp3A1 THR 11 HB -0.01 0.03 -0.01 -0.04 4.32 4.28 2pp3A1 THR 11 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.93 2pp3A1 TYR 12 H 0.13 0.20 0.12 -0.55 8.29 8.20 2pp3A1 TYR 12 HA -0.00 0.17 1.02 -0.75 4.56 4.99 2pp3A1 TYR 12 HB2 -0.00 -0.04 0.05 -0.04 3.06 3.03 2pp3A1 TYR 12 HB3 -0.00 0.11 -0.03 -0.04 2.98 3.01 2pp3A1 TYR 12 HD2 -0.00 -0.01 -0.12 -0.04 7.15 6.97 2pp3A1 TYR 12 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2pp3A1 ALA 13 H 0.04 0.14 0.14 -0.55 8.40 8.17 2pp3A1 ALA 13 HA 0.03 0.09 0.57 -0.75 4.34 4.27 2pp3A1 ALA 13 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2pp3A1 LYS 14 H 0.03 0.18 0.18 -0.55 8.42 8.26 2pp3A1 LYS 14 HA 0.03 0.17 0.89 -0.75 4.32 4.66 2pp3A1 LYS 14 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 2pp3A1 LYS 14 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 2pp3A1 LYS 14 HG2 0.04 0.06 -0.17 -0.04 1.46 1.35 2pp3A1 LYS 14 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.39 2pp3A1 LYS 14 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2pp3A1 LYS 14 HD3 0.04 0.16 -0.19 -0.04 1.68 1.66 2pp3A1 LYS 14 HE2 0.07 0.09 -0.16 -0.04 2.99 2.95 2pp3A1 LYS 14 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2pp3A1 ALA 15 H 0.02 0.17 0.07 -0.55 8.40 8.11 2pp3A1 ALA 15 HA 0.01 0.07 0.61 -0.75 4.34 4.28 2pp3A1 ALA 15 HB3 0.01 0.05 -0.00 -0.04 1.41 1.43 2pp3A1 ALA 16 H 0.01 0.20 0.20 -0.55 8.40 8.26 2pp3A1 ALA 16 HA 0.01 0.08 0.38 -0.75 4.34 4.05 2pp3A1 ALA 16 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2pp3A1 ASN 17 H 0.01 0.09 -0.27 -0.55 8.53 7.81 2pp3A1 ASN 17 HA 0.00 0.17 0.89 -0.75 4.76 5.07 2pp3A1 ASN 17 HB2 0.00 0.06 -0.04 -0.04 2.88 2.86 2pp3A1 ASN 17 HB3 0.00 -0.01 0.12 -0.04 2.79 2.86 2pp3A1 ASN 17 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 2pp3A1 ASN 17 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2pp3A1 THR 18 H 0.00 0.21 0.01 -0.55 8.28 7.96 2pp3A1 THR 18 HA 0.00 0.21 0.77 -0.75 4.39 4.62 2pp3A1 THR 18 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 2pp3A1 THR 18 HG23 0.00 0.03 -0.08 -0.04 1.22 1.14 2pp3A1 ARG 19 H 0.00 0.06 -0.38 -0.55 8.46 7.59 2pp3A1 ARG 19 HA 0.00 0.04 0.47 -0.75 4.34 4.10 2pp3A1 ARG 19 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 2pp3A1 ARG 19 HB3 0.00 0.02 0.03 -0.04 1.80 1.82 2pp3A1 ARG 19 HG2 0.00 0.05 -0.12 -0.04 1.67 1.56 2pp3A1 ARG 19 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 2pp3A1 ARG 19 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2pp3A1 ARG 19 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2pp3A1 THR 20 H 0.00 0.11 0.20 -0.55 8.28 8.04 2pp3A1 THR 20 HA 0.00 0.32 0.97 -0.75 4.39 4.92 2pp3A1 THR 20 HB -0.00 -0.10 0.14 -0.04 4.32 4.32 2pp3A1 THR 20 HG23 0.00 0.09 -0.03 -0.04 1.22 1.24 2pp3A1 ALA 21 H -0.00 0.21 0.17 -0.55 8.40 8.23 2pp3A1 ALA 21 HA -0.00 0.13 0.38 -0.75 4.34 4.09 2pp3A1 ALA 21 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 2pp3A1 ALA 22 H -0.00 0.04 -0.15 -0.55 8.40 7.74 2pp3A1 ALA 22 HA -0.00 0.11 0.45 -0.75 4.34 4.14 2pp3A1 ALA 22 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2pp3A1 GLU 23 H 0.00 0.00 -0.22 -0.55 8.60 7.84 2pp3A1 GLU 23 HA 0.00 0.15 0.51 -0.75 4.29 4.20 2pp3A1 GLU 23 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 2pp3A1 GLU 23 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 2pp3A1 GLU 23 HG2 0.00 -0.06 0.18 -0.04 2.34 2.41 2pp3A1 GLU 23 HG3 0.00 0.14 -0.06 -0.04 2.34 2.38 2pp3A1 THR 24 H 0.00 0.19 -0.31 -0.55 8.28 7.62 2pp3A1 THR 24 HA 0.01 0.24 0.95 -0.75 4.39 4.84 2pp3A1 THR 24 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2pp3A1 THR 24 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 2pp3A1 GLY 25 H 0.00 0.24 -0.11 -0.55 8.43 8.02 2pp3A1 GLY 25 HA2 0.00 -0.07 0.41 -0.51 4.01 3.84 2pp3A1 GLY 25 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 2pp3A1 ASP 26 H 0.01 -0.00 0.18 -0.55 8.40 8.04 2pp3A1 ASP 26 HA 0.05 0.09 0.45 -0.75 4.63 4.47 2pp3A1 ASP 26 HB2 0.05 0.06 0.16 -0.04 2.71 2.94 2pp3A1 ASP 26 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 2pp3A1 ARG 27 H 0.06 0.00 0.25 -0.55 8.46 8.22 2pp3A1 ARG 27 HA 0.02 0.34 0.67 -0.75 4.34 4.63 2pp3A1 ARG 27 HB2 0.04 -0.12 0.03 -0.04 1.90 1.81 2pp3A1 ARG 27 HB3 0.03 0.04 -0.07 -0.04 1.80 1.76 2pp3A1 ARG 27 HG2 0.02 0.12 -0.56 -0.04 1.67 1.21 2pp3A1 ARG 27 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.53 2pp3A1 ARG 27 HD2 0.01 0.17 -0.06 -0.04 3.22 3.31 2pp3A1 ARG 27 HD3 0.01 -0.03 -0.28 -0.04 3.22 2.87 2pp3A1 ILE 28 H 0.03 0.64 0.22 -0.55 8.25 8.59 2pp3A1 ILE 28 HA 0.08 0.02 0.58 -0.75 4.18 4.10 2pp3A1 ILE 28 HB 0.02 0.17 0.17 -0.04 1.89 2.21 2pp3A1 ILE 28 HG12 0.04 -0.05 -0.09 -0.04 1.49 1.35 2pp3A1 ILE 28 HG13 0.02 0.02 -0.01 -0.04 1.21 1.19 2pp3A1 ILE 28 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 2pp3A1 ILE 28 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 2pp3A1 GLU 29 H 0.14 0.56 0.51 -0.55 8.60 9.26 2pp3A1 GLU 29 HA 0.10 0.15 1.07 -0.75 4.29 4.86 2pp3A1 GLU 29 HB2 0.13 0.07 0.00 -0.04 2.09 2.25 2pp3A1 GLU 29 HB3 0.11 0.02 0.13 -0.04 1.99 2.21 2pp3A1 GLU 29 HG2 0.07 0.04 -0.21 -0.04 2.34 2.20 2pp3A1 GLU 29 HG3 0.08 -0.05 -0.05 -0.04 2.34 2.28 2pp3A1 TRP 30 H 0.26 0.29 0.31 -0.55 7.97 8.29 2pp3A1 TRP 30 HA 0.08 0.37 0.83 -0.75 4.62 5.15 2pp3A1 TRP 30 HB2 0.04 0.16 -0.64 -0.04 3.23 2.75 2pp3A1 TRP 30 HB3 0.05 -0.09 -0.03 -0.04 3.23 3.13 2pp3A1 TRP 30 HD1 0.04 0.08 -0.50 -0.04 7.22 6.80 2pp3A1 TRP 30 HE1 0.02 -0.00 -0.11 -0.04 10.20 10.07 2pp3A1 TRP 30 HE3 0.06 -0.10 -0.24 -0.04 7.59 7.27 2pp3A1 TRP 30 HZ2 0.04 0.00 -0.09 -0.04 7.44 7.35 2pp3A1 TRP 30 HZ3 0.06 -0.03 -0.20 -0.04 7.13 6.92 2pp3A1 TRP 30 HH2 0.05 -0.01 -0.09 -0.04 7.19 7.11 2pp3A1 VAL 31 H -0.53 0.59 0.30 -0.55 8.24 8.05 2pp3A1 VAL 31 HA -0.37 0.30 1.00 -0.75 4.13 4.32 2pp3A1 VAL 31 HB -0.07 -0.06 -0.01 -0.04 2.12 1.94 2pp3A1 VAL 31 HG13 -0.14 0.00 -0.15 -0.04 0.97 0.64 2pp3A1 VAL 31 HG23 -0.08 -0.01 -0.28 -0.04 0.95 0.54 2pp3A1 LYS 32 H -0.53 0.65 0.40 -0.55 8.42 8.39 2pp3A1 LYS 32 HA -0.34 0.31 1.16 -0.75 4.32 4.70 2pp3A1 LYS 32 HB2 -1.07 -0.02 -0.02 -0.04 1.87 0.72 2pp3A1 LYS 32 HB3 -0.37 -0.07 0.14 -0.04 1.79 1.45 2pp3A1 LYS 32 HG2 0.01 0.00 -0.24 -0.04 1.46 1.19 2pp3A1 LYS 32 HG3 -0.01 0.07 0.03 -0.04 1.46 1.50 2pp3A1 LYS 32 HD2 0.42 -0.00 -0.07 -0.04 1.69 2.00 2pp3A1 LYS 32 HD3 0.29 -0.05 -0.08 -0.04 1.68 1.81 2pp3A1 LYS 32 HE2 0.17 -0.01 -0.08 -0.04 2.99 3.03 2pp3A1 LYS 32 HE3 0.12 -0.02 -0.13 -0.04 2.99 2.92 2pp3A1 LEU 33 H 0.03 0.61 0.40 -0.55 8.37 8.87 2pp3A1 LEU 33 HA 0.08 0.40 1.20 -0.75 4.35 5.28 2pp3A1 LEU 33 HB2 0.16 -0.05 0.04 -0.04 1.64 1.75 2pp3A1 LEU 33 HB3 0.17 0.00 0.03 -0.04 1.64 1.80 2pp3A1 LEU 33 HG 0.09 -0.06 -0.31 -0.04 1.64 1.32 2pp3A1 LEU 33 HD13 -0.05 0.00 -0.25 -0.04 0.93 0.59 2pp3A1 LEU 33 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 2pp3A1 SER 34 H 0.15 0.54 0.42 -0.55 8.46 9.03 2pp3A1 SER 34 HA 0.05 0.31 1.08 -0.75 4.49 5.18 2pp3A1 SER 34 HB2 0.05 -0.11 0.04 -0.04 3.95 3.89 2pp3A1 SER 34 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 2pp3A1 LEU 35 H -0.30 0.70 0.36 -0.55 8.37 8.58 2pp3A1 LEU 35 HA -0.18 0.21 1.06 -0.75 4.35 4.69 2pp3A1 LEU 35 HB2 -0.76 -0.01 0.04 -0.04 1.64 0.86 2pp3A1 LEU 35 HB3 -0.54 -0.06 0.25 -0.04 1.64 1.24 2pp3A1 LEU 35 HG -0.28 0.02 -0.23 -0.04 1.64 1.11 2pp3A1 LEU 35 HD13 -0.27 0.02 -0.06 -0.04 0.93 0.58 2pp3A1 LEU 35 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2pp3A1 ALA 36 H -0.19 0.81 0.39 -0.55 8.40 8.86 2pp3A1 ALA 36 HA -0.01 0.22 1.12 -0.75 4.34 4.92 2pp3A1 ALA 36 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 2pp3A1 PHE 37 H 0.12 0.71 0.27 -0.55 8.34 8.89 2pp3A1 PHE 37 HA -0.13 0.16 1.04 -0.75 4.62 4.94 2pp3A1 PHE 37 HB2 -0.12 0.11 0.12 -0.04 3.15 3.22 2pp3A1 PHE 37 HB3 -0.19 -0.03 -0.09 -0.04 3.06 2.71 2pp3A1 PHE 37 HD2 -0.08 0.04 -0.17 -0.04 7.28 7.03 2pp3A1 PHE 37 HE2 -0.05 -0.03 -0.10 -0.04 7.38 7.16 2pp3A1 PHE 37 HZ -0.03 -0.12 -0.09 -0.04 7.32 7.04 2pp3A1 LEU 38 H -0.20 0.68 0.28 -0.55 8.37 8.59 2pp3A1 LEU 38 HA -1.17 0.21 0.73 -0.75 4.35 3.37 2pp3A1 LEU 38 HB2 -0.26 -0.00 0.01 -0.04 1.64 1.35 2pp3A1 LEU 38 HB3 -0.23 -0.12 0.23 -0.04 1.64 1.47 2pp3A1 LEU 38 HG -0.33 -0.03 -0.20 -0.04 1.64 1.04 2pp3A1 LEU 38 HD13 -0.49 0.06 0.01 -0.04 0.93 0.47 2pp3A1 LEU 38 HD23 -0.02 0.03 -0.22 -0.04 0.89 0.64 2pp3A1 PRO 39 HA -0.32 0.10 0.65 -0.51 4.44 4.36 2pp3A1 PRO 39 HB2 -0.21 0.03 -0.06 -0.04 2.28 2.00 2pp3A1 PRO 39 HB3 -0.29 0.04 0.05 -0.04 2.02 1.77 2pp3A1 PRO 39 HG2 -0.36 -0.02 0.11 -0.04 2.03 1.72 2pp3A1 PRO 39 HG3 -0.27 0.07 0.07 -0.04 2.03 1.85 2pp3A1 PRO 39 HD2 -2.41 0.05 0.27 -0.04 3.68 1.55 2pp3A1 PRO 39 HD3 -1.49 0.36 0.22 -0.04 3.65 2.70 2pp3A1 LEU 40 H -0.28 0.74 0.20 -0.55 8.37 8.48 2pp3A1 LEU 40 HA -0.34 0.08 0.84 -0.75 4.35 4.18 2pp3A1 LEU 40 HB2 -0.37 -0.01 -0.15 -0.04 1.64 1.08 2pp3A1 LEU 40 HB3 -0.45 0.10 -0.10 -0.04 1.64 1.16 2pp3A1 LEU 40 HG -0.57 0.00 -0.37 -0.04 1.64 0.66 2pp3A1 LEU 40 HD13 -0.97 -0.03 -0.21 -0.04 0.93 -0.32 2pp3A1 LEU 40 HD23 -1.12 0.02 -0.11 -0.04 0.89 -0.37 2pp3A1 ALA 41 H -0.13 0.18 -0.00 -0.55 8.40 7.90 2pp3A1 ALA 41 HA -0.08 0.06 0.32 -0.75 4.34 3.89 2pp3A1 ALA 41 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.39 2pp3A1 THR 42 H -0.10 0.02 -0.24 -0.55 8.28 7.41 2pp3A1 THR 42 HA -0.07 0.23 0.85 -0.75 4.39 4.65 2pp3A1 THR 42 HB 0.01 -0.09 0.07 -0.04 4.32 4.27 2pp3A1 THR 42 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 2pp3A1 PRO 43 HA -0.24 0.21 0.42 -0.51 4.44 4.32 2pp3A1 PRO 43 HB2 -0.17 -0.05 0.01 -0.04 2.28 2.03 2pp3A1 PRO 43 HB3 -0.15 -0.01 -0.10 -0.04 2.02 1.73 2pp3A1 PRO 43 HG2 -0.09 -0.00 0.06 -0.04 2.03 1.95 2pp3A1 PRO 43 HG3 -0.12 0.08 0.03 -0.04 2.03 1.98 2pp3A1 PRO 43 HD2 -0.10 0.02 0.20 -0.04 3.68 3.76 2pp3A1 PRO 43 HD3 -0.10 0.44 0.26 -0.04 3.65 4.21 2pp3A1 VAL 44 H -0.30 0.61 0.33 -0.55 8.24 8.33 2pp3A1 VAL 44 HA -0.79 0.16 0.83 -0.75 4.13 3.58 2pp3A1 VAL 44 HB -0.28 -0.04 0.18 -0.04 2.12 1.94 2pp3A1 VAL 44 HG13 -0.67 -0.05 -0.16 -0.04 0.97 0.06 2pp3A1 VAL 44 HG23 -0.11 0.06 -0.00 -0.04 0.95 0.86 2pp3A1 SER 45 H 0.23 0.17 0.14 -0.55 8.46 8.46 2pp3A1 SER 45 HA 0.01 0.16 1.02 -0.75 4.49 4.92 2pp3A1 SER 45 HB2 0.18 -0.03 0.02 -0.04 3.95 4.08 2pp3A1 SER 45 HB3 0.09 0.05 -0.09 -0.04 3.93 3.93 2pp3A1 ASP 46 H 0.11 0.14 0.09 -0.55 8.40 8.20 2pp3A1 ASP 46 HA 0.30 0.15 0.90 -0.75 4.63 5.22 2pp3A1 ASP 46 HB2 0.19 0.02 0.17 -0.04 2.71 3.06 2pp3A1 ASP 46 HB3 0.53 0.06 0.02 -0.04 2.70 3.27 2pp3A1 ALA 47 H 0.04 0.28 0.06 -0.55 8.40 8.24 2pp3A1 ALA 47 HA 0.02 0.02 0.22 -0.75 4.34 3.85 2pp3A1 ALA 47 HB3 -0.07 0.14 -0.09 -0.04 1.41 1.35 2pp3A1 LYS 48 H 0.03 0.03 -0.34 -0.55 8.42 7.59 2pp3A1 LYS 48 HA 0.01 0.16 0.36 -0.75 4.32 4.09 2pp3A1 LYS 48 HB2 0.03 -0.07 -0.05 -0.04 1.87 1.74 2pp3A1 LYS 48 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 2pp3A1 LYS 48 HG2 0.00 0.16 0.04 -0.04 1.46 1.62 2pp3A1 LYS 48 HG3 0.02 -0.08 0.05 -0.04 1.46 1.40 2pp3A1 LYS 48 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 2pp3A1 LYS 48 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2pp3A1 LYS 48 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2pp3A1 LYS 48 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.93 2pp3A1 VAL 49 H 0.04 0.32 -0.36 -0.55 8.24 7.69 2pp3A1 VAL 49 HA 0.02 0.33 0.61 -0.75 4.13 4.34 2pp3A1 VAL 49 HB 0.05 0.05 0.05 -0.04 2.12 2.22 2pp3A1 VAL 49 HG13 0.01 0.04 -0.14 -0.04 0.97 0.84 2pp3A1 VAL 49 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 2pp3A1 LEU 50 H 0.04 0.21 -0.06 -0.55 8.37 8.01 2pp3A1 LEU 50 HA 0.03 0.12 0.43 -0.75 4.35 4.17 2pp3A1 LEU 50 HB2 0.04 -0.04 0.04 -0.04 1.64 1.63 2pp3A1 LEU 50 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 2pp3A1 LEU 50 HG 0.04 0.04 0.00 -0.04 1.64 1.69 2pp3A1 LEU 50 HD13 0.07 -0.00 -0.24 -0.04 0.93 0.72 2pp3A1 LEU 50 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 2pp3A1 THR 51 H 0.02 0.31 -0.39 -0.55 8.28 7.67 2pp3A1 THR 51 HA 0.03 0.14 0.79 -0.75 4.39 4.59 2pp3A1 THR 51 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 2pp3A1 THR 51 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 2pp3A1 GLY 52 H 0.02 0.31 -0.45 -0.55 8.43 7.76 2pp3A1 GLY 52 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 2pp3A1 GLY 52 HA3 0.01 0.09 0.50 -0.51 4.01 4.10 2pp3A1 ARG 53 H 0.01 0.17 -0.11 -0.55 8.46 7.99 2pp3A1 ARG 53 HA 0.01 0.08 0.52 -0.75 4.34 4.19 2pp3A1 ARG 53 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 2pp3A1 ARG 53 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 2pp3A1 ARG 53 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 2pp3A1 ARG 53 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 2pp3A1 ARG 53 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2pp3A1 ARG 53 HD3 0.02 0.06 -0.06 -0.04 3.22 3.20 2pp3A1 GLN 54 H 0.01 0.36 -0.01 -0.55 8.47 8.28 2pp3A1 GLN 54 HA -0.00 0.17 0.75 -0.75 4.36 4.53 2pp3A1 GLN 54 HB2 0.01 -0.11 -0.24 -0.04 2.15 1.76 2pp3A1 GLN 54 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 2pp3A1 GLN 54 HG2 0.01 0.09 -0.07 -0.04 2.40 2.38 2pp3A1 GLN 54 HG3 0.01 -0.07 -0.49 -0.04 2.39 1.80 2pp3A1 GLN 54 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2pp3A1 GLN 54 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 2pp3A1 LYS 55 H -0.01 0.08 0.12 -0.55 8.42 8.05 2pp3A1 LYS 55 HA -0.02 0.19 0.68 -0.75 4.32 4.41 2pp3A1 LYS 55 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.81 2pp3A1 LYS 55 HB3 -0.03 0.06 0.11 -0.04 1.79 1.89 2pp3A1 LYS 55 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.35 2pp3A1 LYS 55 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 2pp3A1 LYS 55 HD2 -0.01 0.06 -0.21 -0.04 1.69 1.49 2pp3A1 LYS 55 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 2pp3A1 LYS 55 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2pp3A1 LYS 55 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 2pp3A1 PRO 56 HA -0.06 0.08 0.43 -0.51 4.44 4.38 2pp3A1 PRO 56 HB2 -0.09 0.01 -0.08 -0.04 2.28 2.07 2pp3A1 PRO 56 HB3 -0.12 0.03 -0.22 -0.04 2.02 1.67 2pp3A1 PRO 56 HG2 -0.04 0.07 0.00 -0.04 2.03 2.01 2pp3A1 PRO 56 HG3 -0.03 0.01 -0.02 -0.04 2.03 1.95 2pp3A1 PRO 56 HD2 -0.04 0.10 0.16 -0.04 3.68 3.85 2pp3A1 PRO 56 HD3 -0.02 0.16 0.21 -0.04 3.65 3.95 2pp3A1 LEU 57 H -0.12 0.60 0.35 -0.55 8.37 8.65 2pp3A1 LEU 57 HA -0.10 0.04 0.66 -0.75 4.35 4.20 2pp3A1 LEU 57 HB2 -0.08 0.01 0.15 -0.04 1.64 1.68 2pp3A1 LEU 57 HB3 -0.19 -0.05 0.25 -0.04 1.64 1.61 2pp3A1 LEU 57 HG -0.24 -0.01 -0.12 -0.04 1.64 1.23 2pp3A1 LEU 57 HD13 -0.05 0.01 0.11 -0.04 0.93 0.96 2pp3A1 LEU 57 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.69 2pp3A1 THR 58 H -0.13 0.11 0.25 -0.55 8.28 7.96 2pp3A1 THR 58 HA -0.22 0.28 1.00 -0.75 4.39 4.69 2pp3A1 THR 58 HB -0.14 0.06 0.12 -0.04 4.32 4.32 2pp3A1 THR 58 HG23 -0.12 0.05 -0.15 -0.04 1.22 0.96 2pp3A1 GLU 59 H -0.17 0.13 0.18 -0.55 8.60 8.19 2pp3A1 GLU 59 HA -0.27 0.26 0.60 -0.75 4.29 4.12 2pp3A1 GLU 59 HB2 -0.10 0.06 -0.08 -0.04 2.09 1.92 2pp3A1 GLU 59 HB3 -0.15 0.10 -0.34 -0.04 1.99 1.55 2pp3A1 GLU 59 HG2 -0.04 -0.14 -0.10 -0.04 2.34 2.02 2pp3A1 GLU 59 HG3 0.15 -0.03 -0.41 -0.04 2.34 2.00 2pp3A1 VAL 60 H -0.14 0.56 0.28 -0.55 8.24 8.38 2pp3A1 VAL 60 HA 0.01 0.16 1.09 -0.75 4.13 4.63 2pp3A1 VAL 60 HB -0.05 0.00 0.07 -0.04 2.12 2.10 2pp3A1 VAL 60 HG13 0.17 0.02 -0.16 -0.04 0.97 0.96 2pp3A1 VAL 60 HG23 -0.09 -0.02 -0.22 -0.04 0.95 0.59 2pp3A1 ALA 61 H 0.04 0.57 0.37 -0.55 8.40 8.83 2pp3A1 ALA 61 HA -0.66 0.25 0.80 -0.75 4.34 3.97 2pp3A1 ALA 61 HB3 -0.15 -0.03 0.14 -0.04 1.41 1.33 2pp3A1 ILE 62 H -0.34 0.88 0.44 -0.55 8.25 8.68 2pp3A1 ILE 62 HA 0.10 0.22 1.08 -0.75 4.18 4.83 2pp3A1 ILE 62 HB -0.10 -0.02 0.08 -0.04 1.89 1.81 2pp3A1 ILE 62 HG12 -0.10 0.08 -0.37 -0.04 1.49 1.06 2pp3A1 ILE 62 HG13 -0.12 -0.00 -0.14 -0.04 1.21 0.90 2pp3A1 ILE 62 HG23 -0.10 0.00 -0.14 -0.04 0.93 0.65 2pp3A1 ILE 62 HD13 0.05 0.03 -0.15 -0.04 0.88 0.77 2pp3A1 ILE 63 H 0.16 0.53 0.22 -0.55 8.25 8.60 2pp3A1 ILE 63 HA 0.06 0.37 1.17 -0.75 4.18 5.03 2pp3A1 ILE 63 HB 0.12 -0.10 0.09 -0.04 1.89 1.96 2pp3A1 ILE 63 HG12 0.11 -0.03 -0.13 -0.04 1.49 1.40 2pp3A1 ILE 63 HG13 0.04 0.05 -0.09 -0.04 1.21 1.17 2pp3A1 ILE 63 HG23 0.18 0.03 -0.13 -0.04 0.93 0.96 2pp3A1 ILE 63 HD13 0.03 -0.05 -0.28 -0.04 0.88 0.53 2pp3A1 ILE 64 H 0.10 0.66 0.40 -0.55 8.25 8.86 2pp3A1 ILE 64 HA 0.21 0.25 1.20 -0.75 4.18 5.09 2pp3A1 ILE 64 HB 0.09 -0.04 0.08 -0.04 1.89 1.98 2pp3A1 ILE 64 HG12 0.09 0.01 -0.15 -0.04 1.49 1.39 2pp3A1 ILE 64 HG13 0.06 -0.09 -0.37 -0.04 1.21 0.77 2pp3A1 ILE 64 HG23 0.15 0.02 -0.12 -0.04 0.93 0.93 2pp3A1 ILE 64 HD13 0.00 0.00 -0.11 -0.04 0.88 0.73 2pp3A1 ALA 65 H 0.15 0.67 0.40 -0.55 8.40 9.07 2pp3A1 ALA 65 HA 0.05 0.34 1.10 -0.75 4.34 5.07 2pp3A1 ALA 65 HB3 0.04 0.01 -0.20 -0.04 1.41 1.22 2pp3A1 GLU 66 H -0.03 0.74 0.40 -0.55 8.60 9.17 2pp3A1 GLU 66 HA 0.13 0.27 1.13 -0.75 4.29 5.06 2pp3A1 GLU 66 HB2 0.04 -0.06 0.18 -0.04 2.09 2.21 2pp3A1 GLU 66 HB3 0.29 0.03 0.06 -0.04 1.99 2.33 2pp3A1 GLU 66 HG2 0.17 0.01 0.00 -0.04 2.34 2.48 2pp3A1 GLU 66 HG3 0.12 -0.07 -0.33 -0.04 2.34 2.02 2pp3A1 ILE 67 H 0.14 0.67 0.37 -0.55 8.25 8.87 2pp3A1 ILE 67 HA 0.08 0.31 1.21 -0.75 4.18 5.03 2pp3A1 ILE 67 HB 0.08 -0.07 0.03 -0.04 1.89 1.89 2pp3A1 ILE 67 HG12 -0.02 0.08 -0.13 -0.04 1.49 1.38 2pp3A1 ILE 67 HG13 0.03 -0.10 -0.48 -0.04 1.21 0.61 2pp3A1 ILE 67 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 2pp3A1 ILE 67 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 2pp3A1 ARG 68 H 0.33 0.63 0.35 -0.55 8.46 9.21 2pp3A1 ARG 68 HA 0.20 0.32 1.18 -0.75 4.34 5.29 2pp3A1 ARG 68 HB2 0.46 -0.07 0.08 -0.04 1.90 2.33 2pp3A1 ARG 68 HB3 0.14 0.11 0.03 -0.04 1.80 2.03 2pp3A1 ARG 68 HG2 0.17 0.08 -0.02 -0.04 1.67 1.86 2pp3A1 ARG 68 HG3 0.50 -0.11 -0.38 -0.04 1.67 1.63 2pp3A1 ARG 68 HD2 -0.46 -0.05 -0.09 -0.04 3.22 2.58 2pp3A1 ARG 68 HD3 -0.13 0.08 -0.06 -0.04 3.22 3.08 2pp3A1 SER 69 H 0.15 0.69 0.28 -0.55 8.46 9.03 2pp3A1 SER 69 HA 0.11 0.13 1.14 -0.75 4.49 5.13 2pp3A1 SER 69 HB2 0.12 -0.06 0.06 -0.04 3.95 4.03 2pp3A1 SER 69 HB3 0.13 0.02 -0.08 -0.04 3.93 3.96 2pp3A1 ARG 70 H 0.08 0.73 0.40 -0.55 8.46 9.11 2pp3A1 ARG 70 HA 0.04 0.08 0.45 -0.75 4.34 4.16 2pp3A1 ARG 70 HB2 0.05 0.09 0.20 -0.04 1.90 2.19 2pp3A1 ARG 70 HB3 0.05 -0.16 0.25 -0.04 1.80 1.90 2pp3A1 ARG 70 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 2pp3A1 ARG 70 HG3 0.03 0.01 0.07 -0.04 1.67 1.73 2pp3A1 ARG 70 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2pp3A1 ARG 70 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2pp3A1 ASP 71 H 0.10 -0.02 -0.07 -0.55 8.40 7.86 2pp3A1 ASP 71 HA 0.00 0.22 0.59 -0.75 4.63 4.68 2pp3A1 ASP 71 HB2 0.24 -0.08 0.10 -0.04 2.71 2.92 2pp3A1 ASP 71 HB3 0.10 0.07 0.20 -0.04 2.70 3.03 2pp3A1 GLY 72 H -0.02 0.44 -0.56 -0.55 8.43 7.75 2pp3A1 GLY 72 HA2 -0.11 0.05 0.30 -0.51 4.01 3.75 2pp3A1 GLY 72 HA3 -0.27 0.16 0.66 -0.51 4.01 4.05 2pp3A1 PHE 73 H 0.07 -0.06 -0.17 -0.55 8.34 7.62 2pp3A1 PHE 73 HA 0.04 0.21 0.70 -0.75 4.62 4.81 2pp3A1 PHE 73 HB2 0.03 -0.14 0.01 -0.04 3.15 3.01 2pp3A1 PHE 73 HB3 0.03 0.07 0.05 -0.04 3.06 3.17 2pp3A1 PHE 73 HD2 0.02 -0.08 -0.08 -0.04 7.28 7.10 2pp3A1 PHE 73 HE2 0.01 0.04 -0.01 -0.04 7.38 7.39 2pp3A1 PHE 73 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 2pp3A1 GLU 74 H 0.23 0.26 0.26 -0.55 8.60 8.80 2pp3A1 GLU 74 HA 0.17 0.33 1.03 -0.75 4.29 5.07 2pp3A1 GLU 74 HB2 0.16 -0.00 0.07 -0.04 2.09 2.28 2pp3A1 GLU 74 HB3 0.12 0.05 -0.09 -0.04 1.99 2.02 2pp3A1 GLU 74 HG2 0.08 0.02 -0.04 -0.04 2.34 2.37 2pp3A1 GLU 74 HG3 0.11 -0.03 0.09 -0.04 2.34 2.48 2pp3A1 GLY 75 H 0.15 0.59 0.44 -0.55 8.43 9.07 2pp3A1 GLY 75 HA2 0.12 0.11 0.87 -0.51 4.01 4.60 2pp3A1 GLY 75 HA3 0.10 0.18 0.41 -0.51 4.01 4.19 2pp3A1 VAL 76 H 0.13 0.24 0.32 -0.55 8.24 8.38 2pp3A1 VAL 76 HA 0.15 0.38 1.09 -0.75 4.13 4.99 2pp3A1 VAL 76 HB 0.17 0.01 -0.03 -0.04 2.12 2.22 2pp3A1 VAL 76 HG13 0.18 -0.01 0.03 -0.04 0.97 1.13 2pp3A1 VAL 76 HG23 0.21 -0.00 0.00 -0.04 0.95 1.12 2pp3A1 GLY 77 H 0.17 0.63 0.46 -0.55 8.43 9.15 2pp3A1 GLY 77 HA2 0.15 0.07 0.60 -0.51 4.01 4.32 2pp3A1 GLY 77 HA3 0.09 0.05 0.37 -0.51 4.01 4.01 2pp3A1 PHE 78 H -0.18 0.21 0.23 -0.55 8.34 8.05 2pp3A1 PHE 78 HA 0.08 0.24 0.77 -0.75 4.62 4.97 2pp3A1 PHE 78 HB2 0.10 0.12 0.10 -0.04 3.15 3.43 2pp3A1 PHE 78 HB3 0.12 0.03 -0.23 -0.04 3.06 2.94 2pp3A1 PHE 78 HD2 0.14 0.10 -0.27 -0.04 7.28 7.21 2pp3A1 PHE 78 HE2 -0.02 -0.03 -0.14 -0.04 7.38 7.16 2pp3A1 PHE 78 HZ -0.09 -0.14 -0.08 -0.04 7.32 6.97 2pp3A1 SER 79 H 0.28 0.54 0.40 -0.55 8.46 9.13 2pp3A1 SER 79 HA 0.11 0.06 0.75 -0.75 4.49 4.66 2pp3A1 SER 79 HB2 0.01 -0.03 0.22 -0.04 3.95 4.11 2pp3A1 SER 79 HB3 0.04 -0.01 0.02 -0.04 3.93 3.94 2pp3A1 TYR 80 H -0.11 0.31 0.21 -0.55 8.29 8.14 2pp3A1 TYR 80 HA 0.10 0.18 0.74 -0.75 4.56 4.82 2pp3A1 TYR 80 HB2 0.17 0.17 0.15 -0.04 3.06 3.51 2pp3A1 TYR 80 HB3 0.31 -0.01 -0.33 -0.04 2.98 2.91 2pp3A1 TYR 80 HD2 0.18 -0.02 -0.25 -0.04 7.15 7.02 2pp3A1 TYR 80 HE2 0.14 -0.02 -0.09 -0.04 6.85 6.84 2pp3A1 SER 81 H 0.21 0.54 0.26 -0.55 8.46 8.92 2pp3A1 SER 81 HA -0.12 0.13 0.63 -0.75 4.49 4.38 2pp3A1 SER 81 HB2 -0.03 0.09 -0.33 -0.04 3.95 3.64 2pp3A1 SER 81 HB3 0.03 -0.16 -0.03 -0.04 3.93 3.73 2pp3A1 LYS 82 H 0.10 0.24 0.07 -0.55 8.42 8.27 2pp3A1 LYS 82 HA 0.07 0.13 0.91 -0.75 4.32 4.68 2pp3A1 LYS 82 HB2 0.09 0.01 0.18 -0.04 1.87 2.12 2pp3A1 LYS 82 HB3 0.04 0.03 0.08 -0.04 1.79 1.90 2pp3A1 LYS 82 HG2 0.06 0.04 -0.03 -0.04 1.46 1.48 2pp3A1 LYS 82 HG3 0.31 -0.04 -0.08 -0.04 1.46 1.61 2pp3A1 LYS 82 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2pp3A1 LYS 82 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2pp3A1 LYS 82 HE2 -0.71 0.00 -0.07 -0.04 2.99 2.17 2pp3A1 LYS 82 HE3 -0.95 -0.01 -0.08 -0.04 2.99 1.91 2pp3A1 ARG 83 H 0.04 0.17 0.14 -0.55 8.46 8.25 2pp3A1 ARG 83 HA 0.01 0.03 0.31 -0.75 4.34 3.95 2pp3A1 ARG 83 HB2 0.02 0.37 0.47 -0.04 1.90 2.71 2pp3A1 ARG 83 HB3 0.01 -0.13 0.26 -0.04 1.80 1.89 2pp3A1 ARG 83 HG2 -0.02 0.00 0.01 -0.04 1.67 1.63 2pp3A1 ARG 83 HG3 0.00 -0.10 -0.37 -0.04 1.67 1.16 2pp3A1 ARG 83 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 2pp3A1 ARG 83 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.20 2pp3A1 ALA 84 H 0.01 0.15 0.14 -0.55 8.40 8.15 2pp3A1 ALA 84 HA 0.05 -0.08 0.37 -0.75 4.34 3.91 2pp3A1 ALA 84 HB3 0.01 0.03 0.10 -0.04 1.41 1.52 2pp3A1 GLY 85 H 0.06 -0.03 0.18 -0.55 8.43 8.08 2pp3A1 GLY 85 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 2pp3A1 GLY 85 HA3 0.01 0.28 0.65 -0.51 4.01 4.44 2pp3A1 GLY 86 H 0.07 0.26 0.09 -0.55 8.43 8.31 2pp3A1 GLY 86 HA2 0.02 0.12 0.29 -0.51 4.01 3.93 2pp3A1 GLY 86 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 2pp3A1 GLN 87 H 0.12 0.04 -0.09 -0.55 8.47 7.99 2pp3A1 GLN 87 HA 0.16 0.13 0.37 -0.75 4.36 4.26 2pp3A1 GLN 87 HB2 0.09 -0.06 0.03 -0.04 2.15 2.17 2pp3A1 GLN 87 HB3 0.11 0.10 -0.02 -0.04 2.02 2.16 2pp3A1 GLN 87 HG2 0.15 -0.11 0.04 -0.04 2.40 2.44 2pp3A1 GLN 87 HG3 0.08 0.08 0.00 -0.04 2.39 2.51 2pp3A1 GLN 87 HE21 0.20 0.08 -0.05 -0.04 6.97 7.16 2pp3A1 GLN 87 HE22 0.18 -0.03 -0.04 -0.04 7.69 7.76 2pp3A1 GLY 88 H 0.07 0.02 -0.31 -0.55 8.43 7.66 2pp3A1 GLY 88 HA2 0.07 0.10 0.38 -0.51 4.01 4.05 2pp3A1 GLY 88 HA3 0.04 0.05 0.24 -0.51 4.01 3.84 2pp3A1 ILE 89 H 0.06 0.45 -0.15 -0.55 8.25 8.07 2pp3A1 ILE 89 HA 0.06 0.09 0.35 -0.75 4.18 3.92 2pp3A1 ILE 89 HB 0.06 0.02 0.04 -0.04 1.89 1.97 2pp3A1 ILE 89 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 2pp3A1 ILE 89 HG13 0.02 0.14 0.05 -0.04 1.21 1.37 2pp3A1 ILE 89 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.62 2pp3A1 ILE 89 HD13 -0.02 -0.03 -0.19 -0.04 0.88 0.59 2pp3A1 TYR 90 H 0.19 0.47 -0.15 -0.55 8.29 8.25 2pp3A1 TYR 90 HA 0.03 0.05 0.35 -0.75 4.56 4.24 2pp3A1 TYR 90 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 2pp3A1 TYR 90 HB3 0.04 0.06 0.11 -0.04 2.98 3.14 2pp3A1 TYR 90 HD2 0.04 0.02 -0.18 -0.04 7.15 6.99 2pp3A1 TYR 90 HE2 0.04 0.03 -0.34 -0.04 6.85 6.54 2pp3A1 ALA 91 H 0.15 0.53 -0.14 -0.55 8.40 8.39 2pp3A1 ALA 91 HA -0.12 0.02 0.33 -0.75 4.34 3.82 2pp3A1 ALA 91 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 2pp3A1 HIS 92 H 0.10 0.53 -0.23 -0.55 8.41 8.26 2pp3A1 HIS 92 HA -0.04 0.05 0.45 -0.75 4.63 4.33 2pp3A1 HIS 92 HB2 -0.02 0.00 0.07 -0.04 3.26 3.28 2pp3A1 HIS 92 HB3 -0.03 0.06 0.09 -0.04 3.20 3.27 2pp3A1 HIS 92 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.89 2pp3A1 HIS 92 HE1 -0.05 0.08 -0.06 -0.04 7.75 7.68 2pp3A1 ALA 93 H -0.02 0.56 -0.09 -0.55 8.40 8.32 2pp3A1 ALA 93 HA -0.15 0.03 0.32 -0.75 4.34 3.79 2pp3A1 ALA 93 HB3 -0.07 0.01 0.11 -0.04 1.41 1.43 2pp3A1 LYS 94 H -0.27 0.60 -0.30 -0.55 8.42 7.90 2pp3A1 LYS 94 HA -0.05 -0.03 0.35 -0.75 4.32 3.84 2pp3A1 LYS 94 HB2 -0.56 -0.04 0.00 -0.04 1.87 1.24 2pp3A1 LYS 94 HB3 -0.25 0.15 0.10 -0.04 1.79 1.75 2pp3A1 LYS 94 HG2 0.01 0.03 -0.22 -0.04 1.46 1.24 2pp3A1 LYS 94 HG3 0.10 -0.06 -0.02 -0.04 1.46 1.45 2pp3A1 LYS 94 HD2 -0.12 -0.04 -0.09 -0.04 1.69 1.40 2pp3A1 LYS 94 HD3 -0.09 -0.01 -0.06 -0.04 1.68 1.48 2pp3A1 LYS 94 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2pp3A1 LYS 94 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2pp3A1 GLU 95 H -0.17 0.39 -0.23 -0.55 8.60 8.04 2pp3A1 GLU 95 HA -0.06 0.04 0.49 -0.75 4.29 4.00 2pp3A1 GLU 95 HB2 -0.07 0.03 0.14 -0.04 2.09 2.15 2pp3A1 GLU 95 HB3 -0.20 0.06 0.12 -0.04 1.99 1.92 2pp3A1 GLU 95 HG2 -0.07 0.02 0.03 -0.04 2.34 2.28 2pp3A1 GLU 95 HG3 -0.03 -0.03 0.10 -0.04 2.34 2.33 2pp3A1 ILE 96 H -0.30 0.37 -0.28 -0.55 8.25 7.49 2pp3A1 ILE 96 HA -0.19 0.23 1.00 -0.75 4.18 4.47 2pp3A1 ILE 96 HB -0.18 -0.07 0.04 -0.04 1.89 1.64 2pp3A1 ILE 96 HG12 -0.35 0.20 0.04 -0.04 1.49 1.33 2pp3A1 ILE 96 HG13 -0.24 -0.01 -0.24 -0.04 1.21 0.69 2pp3A1 ILE 96 HG23 -0.39 0.03 -0.16 -0.04 0.93 0.37 2pp3A1 ILE 96 HD13 -0.16 -0.03 -0.17 -0.04 0.88 0.48 2pp3A1 ALA 97 H -0.38 0.51 -0.03 -0.55 8.40 7.96 2pp3A1 ALA 97 HA -0.35 -0.01 0.31 -0.75 4.34 3.53 2pp3A1 ALA 97 HB3 -0.94 0.03 -0.00 -0.04 1.41 0.46 2pp3A1 ASP 98 H -0.59 0.24 -0.28 -0.55 8.40 7.22 2pp3A1 ASP 98 HA -0.28 -0.02 0.30 -0.75 4.63 3.88 2pp3A1 ASP 98 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2pp3A1 ASP 98 HB3 -0.03 0.02 0.06 -0.04 2.70 2.72 2pp3A1 ASN 99 H -0.19 0.48 -0.50 -0.55 8.53 7.77 2pp3A1 ASN 99 HA -0.06 0.05 0.37 -0.75 4.76 4.37 2pp3A1 ASN 99 HB2 -0.11 0.16 0.02 -0.04 2.88 2.91 2pp3A1 ASN 99 HB3 -0.05 -0.07 -0.04 -0.04 2.79 2.59 2pp3A1 ASN 99 HD21 -0.07 -0.02 0.06 -0.04 7.03 6.96 2pp3A1 ASN 99 HD22 -0.13 0.41 0.18 -0.04 7.74 8.17 2pp3A1 LEU 100 H -0.16 0.63 -0.29 -0.55 8.37 8.00 2pp3A1 LEU 100 HA -0.06 0.02 0.42 -0.75 4.35 3.98 2pp3A1 LEU 100 HB2 -0.13 0.12 0.01 -0.04 1.64 1.60 2pp3A1 LEU 100 HB3 -0.06 -0.12 -0.08 -0.04 1.64 1.35 2pp3A1 LEU 100 HG -0.14 0.05 -0.03 -0.04 1.64 1.47 2pp3A1 LEU 100 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 2pp3A1 LEU 100 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 2pp3A1 LEU 101 H -0.06 0.28 -0.28 -0.55 8.37 7.76 2pp3A1 LEU 101 HA 0.02 -0.00 0.24 -0.75 4.35 3.86 2pp3A1 LEU 101 HB2 0.01 0.11 0.10 -0.04 1.64 1.81 2pp3A1 LEU 101 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 2pp3A1 LEU 101 HG -0.01 0.02 -0.00 -0.04 1.64 1.60 2pp3A1 LEU 101 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.95 2pp3A1 LEU 101 HD23 0.07 -0.00 -0.39 -0.04 0.89 0.52 2pp3A1 GLY 102 H 0.03 0.70 0.35 -0.55 8.43 8.96 2pp3A1 GLY 102 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 2pp3A1 GLY 102 HA3 0.01 0.09 0.57 -0.51 4.01 4.17 2pp3A1 GLU 103 H 0.00 0.48 -0.14 -0.55 8.60 8.40 2pp3A1 GLU 103 HA -0.00 0.11 0.65 -0.75 4.29 4.29 2pp3A1 GLU 103 HB2 -0.01 0.06 0.03 -0.04 2.09 2.12 2pp3A1 GLU 103 HB3 -0.01 -0.07 -0.08 -0.04 1.99 1.79 2pp3A1 GLU 103 HG2 -0.01 0.23 -0.13 -0.04 2.34 2.39 2pp3A1 GLU 103 HG3 -0.02 -0.07 -0.02 -0.04 2.34 2.19 2pp3A1 ASP 104 H -0.01 0.13 0.15 -0.55 8.40 8.12 2pp3A1 ASP 104 HA -0.00 0.44 0.56 -0.75 4.63 4.88 2pp3A1 ASP 104 HB2 -0.01 0.17 0.14 -0.04 2.71 2.97 2pp3A1 ASP 104 HB3 -0.02 -0.11 0.21 -0.04 2.70 2.74 2pp3A1 PRO 105 HA -0.05 0.10 0.22 -0.51 4.44 4.20 2pp3A1 PRO 105 HB2 -0.04 0.04 -0.10 -0.04 2.28 2.14 2pp3A1 PRO 105 HB3 0.00 0.04 -0.05 -0.04 2.02 1.97 2pp3A1 PRO 105 HG2 -0.04 0.02 -0.11 -0.04 2.03 1.87 2pp3A1 PRO 105 HG3 0.03 -0.01 -0.14 -0.04 2.03 1.87 2pp3A1 PRO 105 HD2 -0.00 0.18 -0.12 -0.04 3.68 3.70 2pp3A1 PRO 105 HD3 0.01 0.17 -0.00 -0.04 3.65 3.79 2pp3A1 ASN 106 H -0.07 0.08 -0.50 -0.55 8.53 7.50 2pp3A1 ASN 106 HA -0.18 0.15 0.53 -0.75 4.76 4.50 2pp3A1 ASN 106 HB2 -0.08 -0.00 -0.01 -0.04 2.88 2.74 2pp3A1 ASN 106 HB3 -0.12 0.03 0.04 -0.04 2.79 2.70 2pp3A1 ASN 106 HD21 -0.11 0.04 -0.02 -0.04 7.03 6.90 2pp3A1 ASN 106 HD22 -0.06 -0.02 0.00 -0.04 7.74 7.61 2pp3A1 ASP 107 H -0.07 0.45 -0.27 -0.55 8.40 7.97 2pp3A1 ASP 107 HA -0.08 0.11 0.66 -0.75 4.63 4.56 2pp3A1 ASP 107 HB2 -0.03 0.17 0.19 -0.04 2.71 3.00 2pp3A1 ASP 107 HB3 -0.02 -0.13 0.16 -0.04 2.70 2.67 2pp3A1 ILE 108 H -0.19 0.52 -0.22 -0.55 8.25 7.81 2pp3A1 ILE 108 HA -0.09 0.12 0.29 -0.75 4.18 3.74 2pp3A1 ILE 108 HB -0.32 -0.01 0.09 -0.04 1.89 1.60 2pp3A1 ILE 108 HG12 -0.33 0.08 -0.05 -0.04 1.49 1.15 2pp3A1 ILE 108 HG13 -0.42 0.16 -0.05 -0.04 1.21 0.86 2pp3A1 ILE 108 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.66 2pp3A1 ILE 108 HD13 -1.35 0.01 -0.11 -0.04 0.88 -0.60 2pp3A1 ASP 109 H -0.03 0.18 -0.05 -0.55 8.40 7.95 2pp3A1 ASP 109 HA 0.09 0.09 0.49 -0.75 4.63 4.55 2pp3A1 ASP 109 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 2pp3A1 ASP 109 HB3 0.02 0.06 -0.09 -0.04 2.70 2.65 2pp3A1 LYS 110 H 0.01 0.09 -0.38 -0.55 8.42 7.59 2pp3A1 LYS 110 HA 0.06 0.07 0.39 -0.75 4.32 4.08 2pp3A1 LYS 110 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 2pp3A1 LYS 110 HB3 0.01 0.18 0.10 -0.04 1.79 2.03 2pp3A1 LYS 110 HG2 0.03 0.03 -0.12 -0.04 1.46 1.36 2pp3A1 LYS 110 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2pp3A1 LYS 110 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2pp3A1 LYS 110 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2pp3A1 LYS 110 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2pp3A1 LYS 110 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2pp3A1 ILE 111 H 0.02 0.51 -0.16 -0.55 8.25 8.08 2pp3A1 ILE 111 HA 0.02 0.07 0.37 -0.75 4.18 3.89 2pp3A1 ILE 111 HB 0.00 0.08 0.08 -0.04 1.89 2.01 2pp3A1 ILE 111 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 2pp3A1 ILE 111 HG13 -0.01 0.08 -0.01 -0.04 1.21 1.23 2pp3A1 ILE 111 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 2pp3A1 ILE 111 HD13 -0.04 -0.01 -0.27 -0.04 0.88 0.52 2pp3A1 TYR 112 H 0.16 0.49 -0.20 -0.55 8.29 8.20 2pp3A1 TYR 112 HA 0.01 0.01 0.34 -0.75 4.56 4.17 2pp3A1 TYR 112 HB2 0.03 0.13 0.17 -0.04 3.06 3.34 2pp3A1 TYR 112 HB3 0.02 0.08 0.11 -0.04 2.98 3.15 2pp3A1 TYR 112 HD2 0.04 -0.01 -0.14 -0.04 7.15 6.99 2pp3A1 TYR 112 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 2pp3A1 THR 113 H 0.18 0.57 -0.21 -0.55 8.28 8.28 2pp3A1 THR 113 HA 0.10 -0.02 0.36 -0.75 4.39 4.08 2pp3A1 THR 113 HB 0.16 0.14 0.12 -0.04 4.32 4.70 2pp3A1 THR 113 HG23 0.26 -0.02 -0.04 -0.04 1.22 1.38 2pp3A1 LYS 114 H 0.12 0.42 -0.31 -0.55 8.42 8.09 2pp3A1 LYS 114 HA 0.24 -0.00 0.43 -0.75 4.32 4.23 2pp3A1 LYS 114 HB2 0.08 0.01 0.10 -0.04 1.87 2.02 2pp3A1 LYS 114 HB3 0.04 0.14 0.15 -0.04 1.79 2.08 2pp3A1 LYS 114 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.23 2pp3A1 LYS 114 HG3 0.06 -0.06 0.03 -0.04 1.46 1.45 2pp3A1 LYS 114 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 2pp3A1 LYS 114 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.64 2pp3A1 LYS 114 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 2pp3A1 LYS 114 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.87 2pp3A1 LEU 115 H 0.01 0.60 -0.12 -0.55 8.37 8.31 2pp3A1 LEU 115 HA -0.03 0.03 0.38 -0.75 4.35 3.99 2pp3A1 LEU 115 HB2 -0.17 0.12 0.12 -0.04 1.64 1.67 2pp3A1 LEU 115 HB3 -0.13 -0.06 -0.04 -0.04 1.64 1.37 2pp3A1 LEU 115 HG -0.08 0.21 -0.03 -0.04 1.64 1.70 2pp3A1 LEU 115 HD13 -0.17 -0.04 -0.11 -0.04 0.93 0.57 2pp3A1 LEU 115 HD23 -0.11 -0.02 -0.13 -0.04 0.89 0.59 2pp3A1 LEU 116 H 0.00 0.49 -0.20 -0.55 8.37 8.11 2pp3A1 LEU 116 HA -0.03 0.06 0.36 -0.75 4.35 3.97 2pp3A1 LEU 116 HB2 -0.13 0.09 0.13 -0.04 1.64 1.68 2pp3A1 LEU 116 HB3 -0.23 -0.04 -0.05 -0.04 1.64 1.27 2pp3A1 LEU 116 HG 0.10 0.10 -0.03 -0.04 1.64 1.77 2pp3A1 LEU 116 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.90 2pp3A1 LEU 116 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2pp3A1 TRP 117 H 0.11 0.56 -0.16 -0.55 7.97 7.94 2pp3A1 TRP 117 HA 0.02 -0.02 0.43 -0.75 4.62 4.29 2pp3A1 TRP 117 HB2 0.01 0.14 0.19 -0.04 3.23 3.53 2pp3A1 TRP 117 HB3 0.01 -0.05 0.01 -0.04 3.23 3.15 2pp3A1 TRP 117 HD1 0.02 0.06 -0.10 -0.04 7.22 7.16 2pp3A1 TRP 117 HE1 0.02 -0.04 -0.02 -0.04 10.20 10.11 2pp3A1 TRP 117 HE3 0.01 -0.01 0.07 -0.04 7.59 7.62 2pp3A1 TRP 117 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.38 2pp3A1 TRP 117 HZ3 0.01 -0.02 0.00 -0.04 7.13 7.08 2pp3A1 TRP 117 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2pp3A1 ALA 118 H 0.15 0.53 -0.21 -0.55 8.40 8.32 2pp3A1 ALA 118 HA 0.10 -0.00 0.42 -0.75 4.34 4.11 2pp3A1 ALA 118 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 2pp3A1 GLY 119 H 0.08 0.37 -0.65 -0.55 8.43 7.68 2pp3A1 GLY 119 HA2 0.11 0.11 0.82 -0.51 4.01 4.55 2pp3A1 GLY 119 HA3 0.18 -0.01 0.29 -0.51 4.01 3.97 2pp3A1 ALA 120 H 0.11 0.42 -0.20 -0.55 8.40 8.19 2pp3A1 ALA 120 HA -0.06 0.13 0.35 -0.75 4.34 4.00 2pp3A1 ALA 120 HB3 0.12 -0.01 0.11 -0.04 1.41 1.59 2pp3A1 SER 121 H 0.05 0.12 -0.33 -0.55 8.46 7.76 2pp3A1 SER 121 HA 0.02 0.06 0.40 -0.75 4.49 4.22 2pp3A1 SER 121 HB2 0.04 0.01 0.06 -0.04 3.95 4.03 2pp3A1 SER 121 HB3 0.03 0.02 -0.02 -0.04 3.93 3.93 2pp3A1 VAL 122 H -0.01 0.50 -0.30 -0.55 8.24 7.88 2pp3A1 VAL 122 HA -0.04 0.18 0.95 -0.75 4.13 4.47 2pp3A1 VAL 122 HB -0.15 -0.13 0.21 -0.04 2.12 2.01 2pp3A1 VAL 122 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 2pp3A1 VAL 122 HG23 -0.19 0.01 0.04 -0.04 0.95 0.77 2pp3A1 GLY 123 H -0.04 0.37 -0.29 -0.55 8.43 7.93 2pp3A1 GLY 123 HA2 -0.05 0.03 0.31 -0.51 4.01 3.80 2pp3A1 GLY 123 HA3 -0.04 0.02 0.52 -0.51 4.01 4.00 2pp3A1 ARG 124 H -0.03 0.09 0.13 -0.55 8.46 8.09 2pp3A1 ARG 124 HA -0.01 0.24 0.81 -0.75 4.34 4.63 2pp3A1 ARG 124 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.88 2pp3A1 ARG 124 HB3 -0.02 -0.02 0.20 -0.04 1.80 1.92 2pp3A1 ARG 124 HG2 -0.12 0.14 -0.15 -0.04 1.67 1.50 2pp3A1 ARG 124 HG3 -0.10 -0.05 -0.24 -0.04 1.67 1.25 2pp3A1 ARG 124 HD2 -0.08 -0.05 -0.01 -0.04 3.22 3.05 2pp3A1 ARG 124 HD3 -0.13 -0.00 -0.01 -0.04 3.22 3.03 2pp3A1 SER 125 H -0.01 0.36 0.08 -0.55 8.46 8.35 2pp3A1 SER 125 HA 0.04 0.26 0.71 -0.75 4.49 4.75 2pp3A1 SER 125 HB2 0.03 -0.04 0.08 -0.04 3.95 3.99 2pp3A1 SER 125 HB3 0.03 0.00 -0.13 -0.04 3.93 3.78 2pp3A1 GLY 126 H 0.03 0.43 0.31 -0.55 8.43 8.65 2pp3A1 GLY 126 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 2pp3A1 GLY 126 HA3 -0.01 0.07 0.57 -0.51 4.01 4.12 2pp3A1 MET 127 H -0.03 0.17 0.21 -0.55 8.47 8.28 2pp3A1 MET 127 HA -0.02 0.04 0.34 -0.75 4.52 4.13 2pp3A1 MET 127 HB2 -0.03 0.00 0.16 -0.04 2.15 2.24 2pp3A1 MET 127 HB3 -0.06 0.07 0.10 -0.04 2.03 2.10 2pp3A1 MET 127 HG2 -0.03 0.08 -0.29 -0.04 2.63 2.34 2pp3A1 MET 127 HG3 -0.01 -0.02 -0.02 -0.04 2.56 2.47 2pp3A1 MET 127 HE3 0.01 0.00 0.06 -0.04 2.10 2.13 2pp3A1 ALA 128 H -0.10 0.24 -0.18 -0.55 8.40 7.81 2pp3A1 ALA 128 HA -0.26 0.05 0.37 -0.75 4.34 3.75 2pp3A1 ALA 128 HB3 -0.19 0.05 -0.03 -0.04 1.41 1.20 2pp3A1 VAL 129 H -0.00 0.31 -0.39 -0.55 8.24 7.60 2pp3A1 VAL 129 HA 0.02 0.13 0.50 -0.75 4.13 4.03 2pp3A1 VAL 129 HB 0.17 -0.04 -0.01 -0.04 2.12 2.20 2pp3A1 VAL 129 HG13 0.09 0.03 -0.25 -0.04 0.97 0.80 2pp3A1 VAL 129 HG23 0.06 0.07 -0.24 -0.04 0.95 0.81 2pp3A1 GLN 130 H 0.01 0.36 -0.29 -0.55 8.47 8.00 2pp3A1 GLN 130 HA 0.03 0.15 0.52 -0.75 4.36 4.31 2pp3A1 GLN 130 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 2pp3A1 GLN 130 HB3 -0.02 -0.09 0.06 -0.04 2.02 1.93 2pp3A1 GLN 130 HG2 0.01 0.14 0.14 -0.04 2.40 2.65 2pp3A1 GLN 130 HG3 0.01 0.15 -0.04 -0.04 2.39 2.47 2pp3A1 GLN 130 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.85 2pp3A1 GLN 130 HE22 0.01 0.21 0.09 -0.04 7.69 7.96 2pp3A1 ALA 131 H 0.03 0.33 -0.54 -0.55 8.40 7.67 2pp3A1 ALA 131 HA 0.04 0.03 0.51 -0.75 4.34 4.17 2pp3A1 ALA 131 HB3 0.13 0.04 0.07 -0.04 1.41 1.61 2pp3A1 ILE 132 H -0.01 0.20 -0.45 -0.55 8.25 7.44 2pp3A1 ILE 132 HA -0.11 0.10 0.63 -0.75 4.18 4.05 2pp3A1 ILE 132 HB -0.18 0.14 0.17 -0.04 1.89 1.98 2pp3A1 ILE 132 HG12 -0.19 -0.02 -0.09 -0.04 1.49 1.15 2pp3A1 ILE 132 HG13 -0.06 0.19 -0.04 -0.04 1.21 1.26 2pp3A1 ILE 132 HG23 -0.78 -0.03 -0.05 -0.04 0.93 0.03 2pp3A1 ILE 132 HD13 -0.25 -0.00 -0.14 -0.04 0.88 0.44 2pp3A1 SER 133 H 0.02 0.38 -0.20 -0.55 8.46 8.11 2pp3A1 SER 133 HA 0.09 0.05 0.08 -0.75 4.49 3.96 2pp3A1 SER 133 HB2 0.03 0.20 0.06 -0.04 3.95 4.20 2pp3A1 SER 133 HB3 0.03 -0.16 -0.10 -0.04 3.93 3.66 2pp3A1 PRO 134 HA 0.04 -0.08 0.20 -0.51 4.44 4.09 2pp3A1 PRO 134 HB2 0.08 0.04 -0.26 -0.04 2.28 2.10 2pp3A1 PRO 134 HB3 0.12 0.04 -0.07 -0.04 2.02 2.07 2pp3A1 PRO 134 HG2 0.02 0.12 -0.18 -0.04 2.03 1.95 2pp3A1 PRO 134 HG3 0.06 0.04 -0.13 -0.04 2.03 1.96 2pp3A1 PRO 134 HD2 0.02 0.03 -0.85 -0.04 3.68 2.84 2pp3A1 PRO 134 HD3 0.04 0.16 -0.08 -0.04 3.65 3.74 2pp3A1 ILE 135 H 0.00 0.34 -0.41 -0.55 8.25 7.63 2pp3A1 ILE 135 HA 0.01 0.03 0.36 -0.75 4.18 3.82 2pp3A1 ILE 135 HB -0.07 0.18 0.12 -0.04 1.89 2.08 2pp3A1 ILE 135 HG12 -0.07 -0.04 -0.07 -0.04 1.49 1.28 2pp3A1 ILE 135 HG13 -0.04 -0.03 -0.05 -0.04 1.21 1.05 2pp3A1 ILE 135 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 2pp3A1 ILE 135 HD13 -0.13 0.02 -0.03 -0.04 0.88 0.71 2pp3A1 ASP 136 H 0.03 0.81 0.01 -0.55 8.40 8.70 2pp3A1 ASP 136 HA 0.14 0.04 0.37 -0.75 4.63 4.42 2pp3A1 ASP 136 HB2 0.20 0.13 0.07 -0.04 2.71 3.07 2pp3A1 ASP 136 HB3 0.20 0.03 0.19 -0.04 2.70 3.08 2pp3A1 ILE 137 H 0.10 0.86 -0.11 -0.55 8.25 8.55 2pp3A1 ILE 137 HA 0.19 -0.06 0.48 -0.75 4.18 4.03 2pp3A1 ILE 137 HB 0.01 0.08 0.18 -0.04 1.89 2.12 2pp3A1 ILE 137 HG12 -0.04 -0.12 0.05 -0.04 1.49 1.34 2pp3A1 ILE 137 HG13 0.03 0.10 0.11 -0.04 1.21 1.41 2pp3A1 ILE 137 HG23 -0.05 0.02 0.06 -0.04 0.93 0.91 2pp3A1 ILE 137 HD13 -0.19 0.01 -0.06 -0.04 0.88 0.60 2pp3A1 ALA 138 H 0.09 0.52 -0.30 -0.55 8.40 8.16 2pp3A1 ALA 138 HA 0.11 0.09 0.12 -0.75 4.34 3.90 2pp3A1 ALA 138 HB3 0.08 0.04 -0.14 -0.04 1.41 1.35 2pp3A1 LEU 139 H 0.07 0.56 -0.23 -0.55 8.37 8.22 2pp3A1 LEU 139 HA -0.01 0.02 0.44 -0.75 4.35 4.05 2pp3A1 LEU 139 HB2 -0.07 0.07 0.13 -0.04 1.64 1.73 2pp3A1 LEU 139 HB3 -0.16 0.08 0.04 -0.04 1.64 1.56 2pp3A1 LEU 139 HG -0.00 0.19 0.00 -0.04 1.64 1.79 2pp3A1 LEU 139 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.74 2pp3A1 LEU 139 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 2pp3A1 TRP 140 H 0.24 0.42 -0.12 -0.55 7.97 7.96 2pp3A1 TRP 140 HA -0.02 0.07 0.49 -0.75 4.62 4.42 2pp3A1 TRP 140 HB2 -0.02 0.07 0.19 -0.04 3.23 3.43 2pp3A1 TRP 140 HB3 -0.03 -0.00 -0.01 -0.04 3.23 3.14 2pp3A1 TRP 140 HD1 0.03 0.13 -0.04 -0.04 7.22 7.30 2pp3A1 TRP 140 HE1 0.03 -0.12 -0.05 -0.04 10.20 10.02 2pp3A1 TRP 140 HE3 -0.02 -0.02 0.00 -0.04 7.59 7.51 2pp3A1 TRP 140 HZ2 0.00 -0.04 -0.05 -0.04 7.44 7.31 2pp3A1 TRP 140 HZ3 -0.01 0.11 -0.07 -0.04 7.13 7.11 2pp3A1 TRP 140 HH2 -0.00 0.07 -0.03 -0.04 7.19 7.18 2pp3A1 ASP 141 H 0.18 0.54 -0.10 -0.55 8.40 8.47 2pp3A1 ASP 141 HA 0.08 -0.10 0.55 -0.75 4.63 4.40 2pp3A1 ASP 141 HB2 0.10 0.10 0.31 -0.04 2.71 3.17 2pp3A1 ASP 141 HB3 0.11 0.12 0.38 -0.04 2.70 3.27 2pp3A1 MET 142 H 0.07 0.55 -0.13 -0.55 8.47 8.41 2pp3A1 MET 142 HA 0.08 0.16 0.45 -0.75 4.52 4.46 2pp3A1 MET 142 HB2 0.07 -0.01 -0.13 -0.04 2.15 2.04 2pp3A1 MET 142 HB3 0.00 0.11 0.07 -0.04 2.03 2.17 2pp3A1 MET 142 HG2 -0.04 -0.01 -0.29 -0.04 2.63 2.24 2pp3A1 MET 142 HG3 0.14 -0.06 -0.22 -0.04 2.56 2.39 2pp3A1 MET 142 HE3 0.11 -0.03 -0.32 -0.04 2.10 1.82 2pp3A1 LYS 143 H -0.04 0.52 -0.16 -0.55 8.42 8.19 2pp3A1 LYS 143 HA -0.17 0.01 0.43 -0.75 4.32 3.84 2pp3A1 LYS 143 HB2 -0.23 0.04 0.12 -0.04 1.87 1.76 2pp3A1 LYS 143 HB3 -0.09 0.05 0.15 -0.04 1.79 1.85 2pp3A1 LYS 143 HG2 -0.08 0.03 -0.17 -0.04 1.46 1.20 2pp3A1 LYS 143 HG3 -0.16 -0.05 0.05 -0.04 1.46 1.26 2pp3A1 LYS 143 HD2 -0.36 -0.01 0.00 -0.04 1.69 1.28 2pp3A1 LYS 143 HD3 -0.15 0.03 -0.00 -0.04 1.68 1.51 2pp3A1 LYS 143 HE2 -0.21 -0.07 0.06 -0.04 2.99 2.73 2pp3A1 LYS 143 HE3 -0.36 0.02 0.07 -0.04 2.99 2.67 2pp3A1 ALA 144 H 0.05 0.55 -0.09 -0.55 8.40 8.36 2pp3A1 ALA 144 HA 0.00 0.07 0.44 -0.75 4.34 4.09 2pp3A1 ALA 144 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 2pp3A1 LYS 145 H 0.03 0.52 -0.10 -0.55 8.42 8.31 2pp3A1 LYS 145 HA 0.05 -0.04 0.46 -0.75 4.32 4.04 2pp3A1 LYS 145 HB2 0.10 0.14 0.23 -0.04 1.87 2.31 2pp3A1 LYS 145 HB3 0.19 -0.03 0.05 -0.04 1.79 1.96 2pp3A1 LYS 145 HG2 0.17 -0.07 -0.07 -0.04 1.46 1.45 2pp3A1 LYS 145 HG3 0.10 -0.04 -0.06 -0.04 1.46 1.43 2pp3A1 LYS 145 HD2 0.12 0.12 0.04 -0.04 1.69 1.92 2pp3A1 LYS 145 HD3 0.14 -0.02 0.06 -0.04 1.68 1.82 2pp3A1 LYS 145 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.02 2pp3A1 LYS 145 HE3 0.09 -0.12 0.03 -0.04 2.99 2.95 2pp3A1 ARG 146 H -0.12 0.44 -0.28 -0.55 8.46 7.95 2pp3A1 ARG 146 HA -0.32 0.00 0.44 -0.75 4.34 3.71 2pp3A1 ARG 146 HB2 -0.66 -0.01 0.13 -0.04 1.90 1.32 2pp3A1 ARG 146 HB3 -0.29 0.20 0.16 -0.04 1.80 1.83 2pp3A1 ARG 146 HG2 -0.33 0.04 -0.06 -0.04 1.67 1.28 2pp3A1 ARG 146 HG3 -1.20 -0.05 0.06 -0.04 1.67 0.44 2pp3A1 ARG 146 HD2 -0.26 0.03 -0.01 -0.04 3.22 2.94 2pp3A1 ARG 146 HD3 -0.28 -0.04 -0.01 -0.04 3.22 2.86 2pp3A1 ALA 147 H -0.10 0.33 -0.33 -0.55 8.40 7.75 2pp3A1 ALA 147 HA -0.07 0.07 0.61 -0.75 4.34 4.20 2pp3A1 ALA 147 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.40 2pp3A1 GLY 148 H -0.13 0.28 -0.50 -0.55 8.43 7.53 2pp3A1 GLY 148 HA2 -0.62 -0.02 0.32 -0.51 4.01 3.18 2pp3A1 GLY 148 HA3 -0.24 0.02 0.44 -0.51 4.01 3.72 2pp3A1 LEU 149 H -0.23 0.52 -0.00 -0.55 8.37 8.11 2pp3A1 LEU 149 HA -0.12 0.28 0.93 -0.75 4.35 4.68 2pp3A1 LEU 149 HB2 -0.05 -0.09 -0.09 -0.04 1.64 1.36 2pp3A1 LEU 149 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.54 2pp3A1 LEU 149 HG -0.08 0.21 -0.49 -0.04 1.64 1.24 2pp3A1 LEU 149 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 2pp3A1 LEU 149 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 2pp3A1 PRO 150 HA 0.06 0.22 0.54 -0.51 4.44 4.75 2pp3A1 PRO 150 HB2 0.12 -0.23 0.00 -0.04 2.28 2.14 2pp3A1 PRO 150 HB3 0.18 0.18 0.05 -0.04 2.02 2.38 2pp3A1 PRO 150 HG2 0.09 0.04 0.04 -0.04 2.03 2.17 2pp3A1 PRO 150 HG3 0.14 0.20 -0.28 -0.04 2.03 2.04 2pp3A1 PRO 150 HD2 0.05 0.04 0.17 -0.04 3.68 3.89 2pp3A1 PRO 150 HD3 0.08 0.24 0.11 -0.04 3.65 4.04 2pp3A1 LEU 151 H -0.32 0.81 0.19 -0.55 8.37 8.50 2pp3A1 LEU 151 HA -0.06 0.03 0.34 -0.75 4.35 3.91 2pp3A1 LEU 151 HB2 -0.28 -0.10 -0.10 -0.04 1.64 1.12 2pp3A1 LEU 151 HB3 -0.96 0.04 0.02 -0.04 1.64 0.69 2pp3A1 LEU 151 HG -0.13 0.06 -0.33 -0.04 1.64 1.20 2pp3A1 LEU 151 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.86 2pp3A1 LEU 151 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.61 2pp3A1 ALA 152 H 0.31 0.14 -0.21 -0.55 8.40 8.09 2pp3A1 ALA 152 HA 0.08 0.14 0.25 -0.75 4.34 4.06 2pp3A1 ALA 152 HB3 0.17 0.01 0.00 -0.04 1.41 1.55 2pp3A1 LYS 153 H 0.06 0.24 -0.47 -0.55 8.42 7.70 2pp3A1 LYS 153 HA 0.02 0.03 0.48 -0.75 4.32 4.09 2pp3A1 LYS 153 HB2 0.02 0.13 0.06 -0.04 1.87 2.04 2pp3A1 LYS 153 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 2pp3A1 LYS 153 HG2 0.05 -0.07 -0.05 -0.04 1.46 1.35 2pp3A1 LYS 153 HG3 0.04 0.04 0.02 -0.04 1.46 1.51 2pp3A1 LYS 153 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2pp3A1 LYS 153 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2pp3A1 LYS 153 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 2pp3A1 LYS 153 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2pp3A1 LEU 154 H 0.02 0.34 -0.18 -0.55 8.37 8.01 2pp3A1 LEU 154 HA 0.03 0.06 0.42 -0.75 4.35 4.10 2pp3A1 LEU 154 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 2pp3A1 LEU 154 HB3 0.08 0.08 0.14 -0.04 1.64 1.90 2pp3A1 LEU 154 HG 0.22 0.03 -0.26 -0.04 1.64 1.58 2pp3A1 LEU 154 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2pp3A1 LEU 154 HD23 0.22 -0.05 -0.10 -0.04 0.89 0.93 2pp3A1 LEU 155 H 0.02 0.42 -0.19 -0.55 8.37 8.07 2pp3A1 LEU 155 HA 0.04 -0.04 0.43 -0.75 4.35 4.03 2pp3A1 LEU 155 HB2 -0.01 0.17 -0.03 -0.04 1.64 1.73 2pp3A1 LEU 155 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.56 2pp3A1 LEU 155 HG -0.07 0.08 -0.06 -0.04 1.64 1.54 2pp3A1 LEU 155 HD13 -0.15 -0.02 -0.18 -0.04 0.93 0.53 2pp3A1 LEU 155 HD23 -0.38 -0.04 -0.07 -0.04 0.89 0.35 2pp3A1 GLY 156 H 0.01 0.18 -0.43 -0.55 8.43 7.64 2pp3A1 GLY 156 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.77 2pp3A1 GLY 156 HA3 -0.04 0.12 0.76 -0.51 4.01 4.33 2pp3A1 ALA 157 H -0.05 0.03 0.11 -0.55 8.40 7.94 2pp3A1 ALA 157 HA -0.01 0.27 0.77 -0.75 4.34 4.62 2pp3A1 ALA 157 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 2pp3A1 HIS 158 H 0.09 0.72 0.35 -0.55 8.41 9.02 2pp3A1 HIS 158 HA -0.01 0.08 0.79 -0.75 4.63 4.73 2pp3A1 HIS 158 HB2 -0.01 0.26 0.01 -0.04 3.26 3.48 2pp3A1 HIS 158 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.11 2pp3A1 HIS 158 HD2 -0.01 0.24 -0.45 -0.04 6.97 6.71 2pp3A1 HIS 158 HE1 -0.04 -0.10 -0.03 -0.04 7.75 7.54 2pp3A1 ARG 159 H 0.03 0.24 0.24 -0.55 8.46 8.42 2pp3A1 ARG 159 HA -0.02 0.09 0.67 -0.75 4.34 4.33 2pp3A1 ARG 159 HB2 -0.11 -0.07 0.18 -0.04 1.90 1.87 2pp3A1 ARG 159 HB3 -0.03 0.12 -0.07 -0.04 1.80 1.78 2pp3A1 ARG 159 HG2 0.01 0.08 0.12 -0.04 1.67 1.84 2pp3A1 ARG 159 HG3 -0.08 -0.08 -0.13 -0.04 1.67 1.34 2pp3A1 ARG 159 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.05 2pp3A1 ARG 159 HD3 -0.12 0.03 0.12 -0.04 3.22 3.22 2pp3A1 ASP 160 H -0.08 0.16 0.15 -0.55 8.40 8.08 2pp3A1 ASP 160 HA -0.01 0.17 0.75 -0.75 4.63 4.78 2pp3A1 ASP 160 HB2 0.05 0.00 0.04 -0.04 2.71 2.77 2pp3A1 ASP 160 HB3 0.13 0.00 0.15 -0.04 2.70 2.94 2pp3A1 SER 161 H -0.27 0.26 -0.03 -0.55 8.46 7.87 2pp3A1 SER 161 HA -0.39 0.16 0.62 -0.75 4.49 4.13 2pp3A1 SER 161 HB2 -1.36 0.03 -0.20 -0.04 3.95 2.39 2pp3A1 SER 161 HB3 -1.83 0.00 -0.17 -0.04 3.93 1.89 2pp3A1 VAL 162 H -0.32 0.46 0.23 -0.55 8.24 8.07 2pp3A1 VAL 162 HA -0.23 0.22 0.95 -0.75 4.13 4.32 2pp3A1 VAL 162 HB -0.09 0.10 -0.13 -0.04 2.12 1.96 2pp3A1 VAL 162 HG13 -0.09 0.01 -0.36 -0.04 0.97 0.49 2pp3A1 VAL 162 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.74 2pp3A1 GLN 163 H -0.34 0.22 0.14 -0.55 8.47 7.95 2pp3A1 GLN 163 HA -0.31 0.19 0.49 -0.75 4.36 3.97 2pp3A1 GLN 163 HB2 -1.32 0.03 0.17 -0.04 2.15 0.99 2pp3A1 GLN 163 HB3 -1.44 0.04 0.07 -0.04 2.02 0.65 2pp3A1 GLN 163 HG2 -0.49 0.01 0.08 -0.04 2.40 1.96 2pp3A1 GLN 163 HG3 -0.51 -0.02 0.16 -0.04 2.39 1.98 2pp3A1 GLN 163 HE21 -0.25 -0.00 0.01 -0.04 6.97 6.68 2pp3A1 GLN 163 HE22 -0.35 -0.00 0.03 -0.04 7.69 7.33 2pp3A1 CYS 164 H 0.02 0.64 0.42 -0.55 8.50 9.03 2pp3A1 CYS 164 HA 0.24 0.22 1.06 -0.75 4.58 5.35 2pp3A1 CYS 164 HB2 0.02 0.07 -0.14 -0.04 2.97 2.88 2pp3A1 CYS 164 HB3 0.05 -0.02 -0.09 -0.04 2.97 2.86 2pp3A1 TYR 165 H 0.02 0.58 0.29 -0.55 8.29 8.62 2pp3A1 TYR 165 HA 0.09 0.17 0.95 -0.75 4.56 5.01 2pp3A1 TYR 165 HB2 -0.24 -0.02 -0.45 -0.04 3.06 2.30 2pp3A1 TYR 165 HB3 -0.23 0.09 -0.32 -0.04 2.98 2.48 2pp3A1 TYR 165 HD2 0.01 0.10 -0.44 -0.04 7.15 6.78 2pp3A1 TYR 165 HE2 0.19 -0.01 -0.35 -0.04 6.85 6.64 2pp3A1 ASN 166 H 0.10 0.66 0.28 -0.55 8.53 9.02 2pp3A1 ASN 166 HA -0.08 0.12 1.05 -0.75 4.76 5.10 2pp3A1 ASN 166 HB2 -0.00 0.05 0.02 -0.04 2.88 2.91 2pp3A1 ASN 166 HB3 0.01 0.14 0.15 -0.04 2.79 3.05 2pp3A1 ASN 166 HD21 0.05 -0.13 -0.01 -0.04 7.03 6.90 2pp3A1 ASN 166 HD22 0.47 0.09 -0.06 -0.04 7.74 8.19 2pp3A1 THR 167 H -0.42 0.35 0.36 -0.55 8.28 8.03 2pp3A1 THR 167 HA -0.22 0.35 1.03 -0.75 4.39 4.80 2pp3A1 THR 167 HB -1.07 -0.02 0.03 -0.04 4.32 3.22 2pp3A1 THR 167 HG23 -0.36 -0.01 -0.14 -0.04 1.22 0.67 2pp3A1 SER 168 H -0.56 0.17 0.27 -0.55 8.46 7.80 2pp3A1 SER 168 HA 0.30 0.07 0.38 -0.75 4.49 4.48 2pp3A1 SER 168 HB2 0.30 0.06 0.15 -0.04 3.95 4.43 2pp3A1 SER 168 HB3 -0.39 -0.11 0.25 -0.04 3.93 3.64 2pp3A1 GLY 169 H -0.06 0.07 -0.51 -0.55 8.43 7.38 2pp3A1 GLY 169 HA2 0.09 0.17 0.72 -0.51 4.01 4.48 2pp3A1 GLY 169 HA3 0.02 0.05 0.24 -0.51 4.01 3.80 2pp3A1 GLY 170 H -0.16 0.41 -0.18 -0.55 8.43 7.96 2pp3A1 GLY 170 HA2 -0.08 0.26 0.96 -0.51 4.01 4.64 2pp3A1 GLY 170 HA3 -0.16 0.13 0.44 -0.51 4.01 3.92 2pp3A1 PHE 171 H 0.11 0.14 -0.11 -0.55 8.34 7.93 2pp3A1 PHE 171 HA 0.02 0.03 0.59 -0.75 4.62 4.51 2pp3A1 PHE 171 HB2 0.06 0.08 0.10 -0.04 3.15 3.35 2pp3A1 PHE 171 HB3 0.23 -0.02 0.10 -0.04 3.06 3.33 2pp3A1 PHE 171 HD2 0.19 0.07 -0.03 -0.04 7.28 7.47 2pp3A1 PHE 171 HE2 0.17 -0.08 -0.11 -0.04 7.38 7.31 2pp3A1 PHE 171 HZ 0.35 -0.04 -0.11 -0.04 7.32 7.47 2pp3A1 LEU 172 H 0.27 0.15 0.32 -0.55 8.37 8.57 2pp3A1 LEU 172 HA 0.03 0.21 0.46 -0.75 4.35 4.30 2pp3A1 LEU 172 HB2 0.14 0.00 -0.03 -0.04 1.64 1.71 2pp3A1 LEU 172 HB3 0.08 -0.00 -0.04 -0.04 1.64 1.64 2pp3A1 LEU 172 HG 0.04 0.07 -0.04 -0.04 1.64 1.66 2pp3A1 LEU 172 HD13 0.03 -0.08 -0.29 -0.04 0.93 0.54 2pp3A1 LEU 172 HD23 0.02 0.01 -0.01 -0.04 0.89 0.88 2pp3A1 HIS 173 H 0.12 0.04 -0.21 -0.55 8.41 7.81 2pp3A1 HIS 173 HA 0.05 0.13 0.60 -0.75 4.63 4.65 2pp3A1 HIS 173 HB2 0.03 0.06 0.09 -0.04 3.26 3.41 2pp3A1 HIS 173 HB3 0.04 -0.10 0.07 -0.04 3.20 3.17 2pp3A1 HIS 173 HD2 0.04 -0.00 -0.18 -0.04 6.97 6.79 2pp3A1 HIS 173 HE1 0.10 -0.03 0.01 -0.04 7.75 7.79 2pp3A1 THR 174 H -0.27 0.27 -0.33 -0.55 8.28 7.40 2pp3A1 THR 174 HA -0.09 0.13 0.63 -0.75 4.39 4.31 2pp3A1 THR 174 HB -0.12 0.17 0.04 -0.04 4.32 4.37 2pp3A1 THR 174 HG23 -0.03 0.04 -0.16 -0.04 1.22 1.02 2pp3A1 PRO 175 HA -0.00 0.09 0.43 -0.51 4.44 4.45 2pp3A1 PRO 175 HB2 0.00 -0.17 0.07 -0.04 2.28 2.15 2pp3A1 PRO 175 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 2pp3A1 PRO 175 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2pp3A1 PRO 175 HG3 0.02 0.12 0.08 -0.04 2.03 2.20 2pp3A1 PRO 175 HD2 0.01 0.02 0.22 -0.04 3.68 3.88 2pp3A1 PRO 175 HD3 0.02 0.39 0.35 -0.04 3.65 4.36 2pp3A1 LEU 176 H -0.01 0.17 0.18 -0.55 8.37 8.16 2pp3A1 LEU 176 HA -0.03 0.14 0.36 -0.75 4.35 4.07 2pp3A1 LEU 176 HB2 -0.01 0.05 0.16 -0.04 1.64 1.79 2pp3A1 LEU 176 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 2pp3A1 LEU 176 HG -0.02 0.00 -0.22 -0.04 1.64 1.36 2pp3A1 LEU 176 HD13 -0.04 -0.00 0.07 -0.04 0.93 0.92 2pp3A1 LEU 176 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2pp3A1 ASP 177 H -0.01 0.07 -0.18 -0.55 8.40 7.74 2pp3A1 ASP 177 HA -0.01 0.09 0.35 -0.75 4.63 4.30 2pp3A1 ASP 177 HB2 -0.00 0.02 0.08 -0.04 2.71 2.77 2pp3A1 ASP 177 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.65 2pp3A1 GLN 178 H -0.00 0.16 -0.25 -0.55 8.47 7.83 2pp3A1 GLN 178 HA 0.00 0.03 0.48 -0.75 4.36 4.12 2pp3A1 GLN 178 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2pp3A1 GLN 178 HB3 -0.00 0.14 0.06 -0.04 2.02 2.17 2pp3A1 GLN 178 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 2pp3A1 GLN 178 HG3 0.01 0.02 -0.12 -0.04 2.39 2.26 2pp3A1 GLN 178 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 2pp3A1 GLN 178 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2pp3A1 VAL 179 H -0.02 0.47 -0.18 -0.55 8.24 7.96 2pp3A1 VAL 179 HA -0.03 0.13 0.46 -0.75 4.13 3.93 2pp3A1 VAL 179 HB -0.04 0.06 0.14 -0.04 2.12 2.25 2pp3A1 VAL 179 HG13 -0.06 0.00 -0.09 -0.04 0.97 0.78 2pp3A1 VAL 179 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.81 2pp3A1 LEU 180 H -0.03 0.58 -0.13 -0.55 8.37 8.24 2pp3A1 LEU 180 HA -0.05 0.06 0.41 -0.75 4.35 4.02 2pp3A1 LEU 180 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 2pp3A1 LEU 180 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.58 2pp3A1 LEU 180 HG -0.03 0.09 -0.02 -0.04 1.64 1.63 2pp3A1 LEU 180 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.78 2pp3A1 LEU 180 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 2pp3A1 LYS 181 H -0.02 0.34 -0.20 -0.55 8.42 7.98 2pp3A1 LYS 181 HA -0.02 0.04 0.47 -0.75 4.32 4.07 2pp3A1 LYS 181 HB2 -0.00 0.11 0.23 -0.04 1.87 2.17 2pp3A1 LYS 181 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 2pp3A1 LYS 181 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 2pp3A1 LYS 181 HG3 -0.01 0.10 0.05 -0.04 1.46 1.57 2pp3A1 LYS 181 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2pp3A1 LYS 181 HD3 0.01 -0.01 0.00 -0.04 1.68 1.63 2pp3A1 LYS 181 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2pp3A1 LYS 181 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 2pp3A1 ASN 182 H -0.01 0.69 -0.07 -0.55 8.53 8.59 2pp3A1 ASN 182 HA 0.01 -0.05 0.41 -0.75 4.76 4.37 2pp3A1 ASN 182 HB2 -0.01 0.24 0.23 -0.04 2.88 3.30 2pp3A1 ASN 182 HB3 0.01 -0.18 0.04 -0.04 2.79 2.62 2pp3A1 ASN 182 HD21 0.04 -0.12 -0.03 -0.04 7.03 6.88 2pp3A1 ASN 182 HD22 0.01 0.46 0.15 -0.04 7.74 8.31 2pp3A1 VAL 183 H -0.04 0.57 -0.22 -0.55 8.24 8.01 2pp3A1 VAL 183 HA -0.06 -0.04 0.36 -0.75 4.13 3.64 2pp3A1 VAL 183 HB -0.07 0.18 0.11 -0.04 2.12 2.30 2pp3A1 VAL 183 HG13 -0.15 0.00 -0.15 -0.04 0.97 0.63 2pp3A1 VAL 183 HG23 -0.07 0.08 0.00 -0.04 0.95 0.92 2pp3A1 VAL 184 H -0.05 0.38 -0.31 -0.55 8.24 7.71 2pp3A1 VAL 184 HA -0.09 0.07 0.47 -0.75 4.13 3.83 2pp3A1 VAL 184 HB -0.03 0.13 0.20 -0.04 2.12 2.38 2pp3A1 VAL 184 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 2pp3A1 VAL 184 HG23 -0.05 0.04 0.05 -0.04 0.95 0.94 2pp3A1 ILE 185 H -0.02 0.51 -0.03 -0.55 8.25 8.16 2pp3A1 ILE 185 HA -0.00 0.01 0.36 -0.75 4.18 3.80 2pp3A1 ILE 185 HB 0.01 0.08 0.17 -0.04 1.89 2.11 2pp3A1 ILE 185 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 2pp3A1 ILE 185 HG13 0.00 0.27 0.08 -0.04 1.21 1.52 2pp3A1 ILE 185 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2pp3A1 ILE 185 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 2pp3A1 SER 186 H -0.02 0.72 -0.13 -0.55 8.46 8.48 2pp3A1 SER 186 HA -0.01 -0.02 0.36 -0.75 4.49 4.06 2pp3A1 SER 186 HB2 -0.02 0.15 0.11 -0.04 3.95 4.15 2pp3A1 SER 186 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.81 2pp3A1 ARG 187 H -0.07 0.64 -0.12 -0.55 8.46 8.36 2pp3A1 ARG 187 HA 0.01 0.04 0.43 -0.75 4.34 4.06 2pp3A1 ARG 187 HB2 -0.26 0.17 0.17 -0.04 1.90 1.93 2pp3A1 ARG 187 HB3 -0.13 0.01 0.14 -0.04 1.80 1.79 2pp3A1 ARG 187 HG2 -0.11 -0.05 -0.05 -0.04 1.67 1.42 2pp3A1 ARG 187 HG3 -0.39 0.02 0.04 -0.04 1.67 1.30 2pp3A1 ARG 187 HD2 -0.59 0.02 -0.01 -0.04 3.22 2.60 2pp3A1 ARG 187 HD3 -0.23 -0.03 -0.00 -0.04 3.22 2.91 2pp3A1 GLU 188 H -0.03 0.72 -0.09 -0.55 8.60 8.65 2pp3A1 GLU 188 HA -0.00 0.03 0.47 -0.75 4.29 4.03 2pp3A1 GLU 188 HB2 -0.01 0.09 0.11 -0.04 2.09 2.25 2pp3A1 GLU 188 HB3 -0.00 -0.08 0.09 -0.04 1.99 1.96 2pp3A1 GLU 188 HG2 -0.03 0.19 0.09 -0.04 2.34 2.55 2pp3A1 GLU 188 HG3 -0.01 -0.09 0.01 -0.04 2.34 2.20 2pp3A1 ASN 189 H 0.00 0.33 -0.50 -0.55 8.53 7.81 2pp3A1 ASN 189 HA 0.02 0.10 0.71 -0.75 4.76 4.83 2pp3A1 ASN 189 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 2pp3A1 ASN 189 HB3 -0.01 -0.09 0.14 -0.04 2.79 2.78 2pp3A1 ASN 189 HD21 0.02 -0.12 -0.02 -0.04 7.03 6.86 2pp3A1 ASN 189 HD22 0.01 0.47 0.01 -0.04 7.74 8.18 2pp3A1 GLY 190 H 0.04 0.45 -0.45 -0.55 8.43 7.92 2pp3A1 GLY 190 HA2 0.08 0.05 0.29 -0.51 4.01 3.92 2pp3A1 GLY 190 HA3 0.07 0.00 0.50 -0.51 4.01 4.06 2pp3A1 ILE 191 H 0.07 0.46 0.01 -0.55 8.25 8.24 2pp3A1 ILE 191 HA 0.06 0.01 0.30 -0.75 4.18 3.79 2pp3A1 ILE 191 HB 0.02 0.03 -0.04 -0.04 1.89 1.87 2pp3A1 ILE 191 HG12 0.07 -0.05 0.09 -0.04 1.49 1.56 2pp3A1 ILE 191 HG13 0.14 -0.08 0.21 -0.04 1.21 1.44 2pp3A1 ILE 191 HG23 0.24 -0.01 -0.34 -0.04 0.93 0.78 2pp3A1 ILE 191 HD13 -0.07 -0.03 -0.28 -0.04 0.88 0.46 2pp3A1 GLY 192 H 0.15 0.48 0.35 -0.55 8.43 8.87 2pp3A1 GLY 192 HA2 0.05 0.11 0.82 -0.51 4.01 4.48 2pp3A1 GLY 192 HA3 0.11 0.11 0.56 -0.51 4.01 4.29 2pp3A1 GLY 193 H 0.20 0.07 0.18 -0.55 8.43 8.33 2pp3A1 GLY 193 HA2 -0.23 0.31 0.49 -0.51 4.01 4.07 2pp3A1 GLY 193 HA3 -0.14 -0.00 0.29 -0.51 4.01 3.64 2pp3A1 ILE 194 H -0.10 0.67 0.27 -0.55 8.25 8.54 2pp3A1 ILE 194 HA 0.02 0.07 1.01 -0.75 4.18 4.53 2pp3A1 ILE 194 HB 0.01 0.10 0.09 -0.04 1.89 2.04 2pp3A1 ILE 194 HG12 0.30 -0.02 -0.46 -0.04 1.49 1.27 2pp3A1 ILE 194 HG13 0.00 0.05 -0.09 -0.04 1.21 1.14 2pp3A1 ILE 194 HG23 -0.08 -0.03 -0.21 -0.04 0.93 0.58 2pp3A1 ILE 194 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 2pp3A1 LYS 195 H -0.07 0.55 0.28 -0.55 8.42 8.63 2pp3A1 LYS 195 HA -0.35 0.32 1.02 -0.75 4.32 4.56 2pp3A1 LYS 195 HB2 -0.46 -0.00 -0.23 -0.04 1.87 1.14 2pp3A1 LYS 195 HB3 -0.06 -0.09 -0.03 -0.04 1.79 1.57 2pp3A1 LYS 195 HG2 -0.15 -0.06 -0.40 -0.04 1.46 0.81 2pp3A1 LYS 195 HG3 -0.32 0.05 -0.46 -0.04 1.46 0.70 2pp3A1 LYS 195 HD2 0.15 0.01 -0.34 -0.04 1.69 1.46 2pp3A1 LYS 195 HD3 -0.22 0.05 -0.27 -0.04 1.68 1.21 2pp3A1 LYS 195 HE2 0.16 -0.03 -0.20 -0.04 2.99 2.88 2pp3A1 LYS 195 HE3 0.06 -0.07 -0.22 -0.04 2.99 2.72 2pp3A1 LEU 196 H -0.21 0.65 0.38 -0.55 8.37 8.64 2pp3A1 LEU 196 HA -0.17 0.18 1.01 -0.75 4.35 4.62 2pp3A1 LEU 196 HB2 -0.14 0.04 -0.04 -0.04 1.64 1.45 2pp3A1 LEU 196 HB3 -0.14 -0.03 0.10 -0.04 1.64 1.53 2pp3A1 LEU 196 HG -0.10 0.14 -0.18 -0.04 1.64 1.46 2pp3A1 LEU 196 HD13 -0.10 0.01 0.04 -0.04 0.93 0.84 2pp3A1 LEU 196 HD23 -0.11 -0.03 -0.15 -0.04 0.89 0.57 2pp3A1 ALA 197 H -0.18 0.64 0.26 -0.55 8.40 8.57 2pp3A1 ALA 197 HA -0.13 0.07 0.73 -0.75 4.34 4.26 2pp3A1 ALA 197 HB3 -0.10 -0.04 0.19 -0.04 1.41 1.42 2pp3A1 VAL 198 H -0.14 0.68 0.33 -0.55 8.24 8.56 2pp3A1 VAL 198 HA -0.02 0.17 0.81 -0.75 4.13 4.33 2pp3A1 VAL 198 HB 0.14 -0.14 0.12 -0.04 2.12 2.21 2pp3A1 VAL 198 HG13 0.00 0.05 -0.23 -0.04 0.97 0.75 2pp3A1 VAL 198 HG23 -0.19 -0.02 -0.27 -0.04 0.95 0.43 2pp3A1 GLY 199 H 0.10 0.15 0.13 -0.55 8.43 8.26 2pp3A1 GLY 199 HA2 -0.42 0.04 0.25 -0.51 4.01 3.36 2pp3A1 GLY 199 HA3 -0.45 0.23 0.86 -0.51 4.01 4.14 2pp3A1 GLN 200 H 0.07 -0.03 -0.08 -0.55 8.47 7.89 2pp3A1 GLN 200 HA 0.04 0.18 0.48 -0.75 4.36 4.30 2pp3A1 GLN 200 HB2 0.05 0.06 0.05 -0.04 2.15 2.27 2pp3A1 GLN 200 HB3 0.04 0.00 -0.02 -0.04 2.02 2.01 2pp3A1 GLN 200 HG2 0.08 -0.10 -0.01 -0.04 2.40 2.33 2pp3A1 GLN 200 HG3 0.08 -0.06 -0.32 -0.04 2.39 2.04 2pp3A1 GLN 200 HE21 0.03 0.06 -0.08 -0.04 6.97 6.94 2pp3A1 GLN 200 HE22 0.04 -0.03 -0.07 -0.04 7.69 7.58 2pp3A1 PRO 201 HA 0.10 0.09 0.39 -0.51 4.44 4.50 2pp3A1 PRO 201 HB2 0.05 -0.04 0.08 -0.04 2.28 2.33 2pp3A1 PRO 201 HB3 0.05 0.04 0.10 -0.04 2.02 2.16 2pp3A1 PRO 201 HG2 0.04 0.18 0.10 -0.04 2.03 2.31 2pp3A1 PRO 201 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 2pp3A1 PRO 201 HD2 0.05 0.06 0.14 -0.04 3.68 3.89 2pp3A1 PRO 201 HD3 0.05 0.13 0.06 -0.04 3.65 3.85 2pp3A1 ASN 202 H 0.06 0.13 -0.27 -0.55 8.53 7.90 2pp3A1 ASN 202 HA 0.04 0.11 0.56 -0.75 4.76 4.72 2pp3A1 ASN 202 HB2 0.04 0.09 0.09 -0.04 2.88 3.06 2pp3A1 ASN 202 HB3 0.04 -0.00 0.16 -0.04 2.79 2.95 2pp3A1 ASN 202 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 2pp3A1 ASN 202 HD22 0.02 0.07 0.02 -0.04 7.74 7.82 2pp3A1 CYS 203 H 0.06 0.39 0.25 -0.55 8.50 8.65 2pp3A1 CYS 203 HA 0.13 0.07 0.35 -0.75 4.58 4.38 2pp3A1 CYS 203 HB2 0.01 -0.02 0.16 -0.04 2.97 3.07 2pp3A1 CYS 203 HB3 -0.01 0.01 0.02 -0.04 2.97 2.95 2pp3A1 ALA 204 H 0.03 0.14 -0.08 -0.55 8.40 7.94 2pp3A1 ALA 204 HA 0.03 0.11 0.39 -0.75 4.34 4.11 2pp3A1 ALA 204 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2pp3A1 GLU 205 H 0.04 0.19 -0.45 -0.55 8.60 7.83 2pp3A1 GLU 205 HA 0.02 0.08 0.50 -0.75 4.29 4.14 2pp3A1 GLU 205 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 2pp3A1 GLU 205 HB3 0.04 0.17 0.09 -0.04 1.99 2.25 2pp3A1 GLU 205 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 2pp3A1 GLU 205 HG3 0.02 0.01 -0.11 -0.04 2.34 2.22 2pp3A1 ASP 206 H 0.06 0.37 -0.12 -0.55 8.40 8.17 2pp3A1 ASP 206 HA 0.03 0.08 0.54 -0.75 4.63 4.52 2pp3A1 ASP 206 HB2 0.14 0.17 0.21 -0.04 2.71 3.19 2pp3A1 ASP 206 HB3 0.12 0.01 0.02 -0.04 2.70 2.81 2pp3A1 ILE 207 H 0.05 0.44 -0.11 -0.55 8.25 8.09 2pp3A1 ILE 207 HA 0.03 0.06 0.36 -0.75 4.18 3.88 2pp3A1 ILE 207 HB 0.05 0.08 0.12 -0.04 1.89 2.09 2pp3A1 ILE 207 HG12 0.05 0.07 0.02 -0.04 1.49 1.59 2pp3A1 ILE 207 HG13 0.05 -0.01 -0.03 -0.04 1.21 1.17 2pp3A1 ILE 207 HG23 0.13 0.01 -0.10 -0.04 0.93 0.93 2pp3A1 ILE 207 HD13 0.12 0.01 -0.07 -0.04 0.88 0.91 2pp3A1 ARG 208 H 0.02 0.33 -0.34 -0.55 8.46 7.92 2pp3A1 ARG 208 HA 0.01 0.05 0.43 -0.75 4.34 4.08 2pp3A1 ARG 208 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 2pp3A1 ARG 208 HB3 0.01 0.12 0.22 -0.04 1.80 2.10 2pp3A1 ARG 208 HG2 -0.00 -0.02 -0.20 -0.04 1.67 1.41 2pp3A1 ARG 208 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 2pp3A1 ARG 208 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2pp3A1 ARG 208 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 2pp3A1 ARG 209 H -0.02 0.53 -0.07 -0.55 8.46 8.35 2pp3A1 ARG 209 HA -0.04 -0.02 0.42 -0.75 4.34 3.94 2pp3A1 ARG 209 HB2 -0.03 0.07 0.22 -0.04 1.90 2.12 2pp3A1 ARG 209 HB3 -0.05 -0.00 0.03 -0.04 1.80 1.74 2pp3A1 ARG 209 HG2 -0.02 -0.10 0.08 -0.04 1.67 1.59 2pp3A1 ARG 209 HG3 -0.01 0.08 0.15 -0.04 1.67 1.84 2pp3A1 ARG 209 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 2pp3A1 ARG 209 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 2pp3A1 LEU 210 H -0.10 0.70 -0.13 -0.55 8.37 8.30 2pp3A1 LEU 210 HA -0.22 0.01 0.36 -0.75 4.35 3.75 2pp3A1 LEU 210 HB2 -0.18 -0.02 0.06 -0.04 1.64 1.46 2pp3A1 LEU 210 HB3 -0.32 0.05 0.11 -0.04 1.64 1.44 2pp3A1 LEU 210 HG -1.26 0.04 -0.22 -0.04 1.64 0.17 2pp3A1 LEU 210 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.56 2pp3A1 LEU 210 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 2pp3A1 THR 211 H -0.16 0.60 -0.16 -0.55 8.28 8.01 2pp3A1 THR 211 HA -0.16 0.05 0.41 -0.75 4.39 3.93 2pp3A1 THR 211 HB 0.11 -0.06 0.02 -0.04 4.32 4.36 2pp3A1 THR 211 HG23 0.31 0.10 0.08 -0.04 1.22 1.67 2pp3A1 ALA 212 H -0.06 0.54 -0.18 -0.55 8.40 8.15 2pp3A1 ALA 212 HA -0.02 0.00 0.41 -0.75 4.34 3.98 2pp3A1 ALA 212 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 2pp3A1 VAL 213 H -0.10 0.53 -0.14 -0.55 8.24 7.98 2pp3A1 VAL 213 HA -0.07 -0.01 0.38 -0.75 4.13 3.67 2pp3A1 VAL 213 HB -0.14 0.10 0.12 -0.04 2.12 2.16 2pp3A1 VAL 213 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.65 2pp3A1 VAL 213 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 2pp3A1 ARG 214 H -0.14 0.56 -0.10 -0.55 8.46 8.23 2pp3A1 ARG 214 HA -0.02 0.11 0.38 -0.75 4.34 4.05 2pp3A1 ARG 214 HB2 -0.08 0.00 0.08 -0.04 1.90 1.86 2pp3A1 ARG 214 HB3 -0.02 0.02 0.14 -0.04 1.80 1.90 2pp3A1 ARG 214 HG2 0.30 -0.02 -0.06 -0.04 1.67 1.85 2pp3A1 ARG 214 HG3 0.12 -0.07 -0.35 -0.04 1.67 1.32 2pp3A1 ARG 214 HD2 0.08 -0.11 -0.23 -0.04 3.22 2.92 2pp3A1 ARG 214 HD3 0.05 -0.02 0.08 -0.04 3.22 3.29 2pp3A1 GLU 215 H -0.01 0.52 -0.23 -0.55 8.60 8.34 2pp3A1 GLU 215 HA 0.02 -0.02 0.37 -0.75 4.29 3.91 2pp3A1 GLU 215 HB2 0.02 0.13 0.14 -0.04 2.09 2.35 2pp3A1 GLU 215 HB3 -0.00 0.07 0.11 -0.04 1.99 2.13 2pp3A1 GLU 215 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 2pp3A1 GLU 215 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.24 2pp3A1 ALA 216 H -0.03 0.49 -0.17 -0.55 8.40 8.14 2pp3A1 ALA 216 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 2pp3A1 ALA 216 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.40 2pp3A1 LEU 217 H -0.04 0.39 -0.33 -0.55 8.37 7.85 2pp3A1 LEU 217 HA -0.14 0.04 0.70 -0.75 4.35 4.20 2pp3A1 LEU 217 HB2 -0.00 0.14 0.11 -0.04 1.64 1.85 2pp3A1 LEU 217 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 2pp3A1 LEU 217 HG -0.11 -0.02 -0.06 -0.04 1.64 1.41 2pp3A1 LEU 217 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.79 2pp3A1 LEU 217 HD23 -0.56 -0.02 -0.06 -0.04 0.89 0.21 2pp3A1 GLY 218 H 0.01 0.47 -0.06 -0.55 8.43 8.31 2pp3A1 GLY 218 HA2 0.02 -0.02 0.36 -0.51 4.01 3.87 2pp3A1 GLY 218 HA3 0.03 0.07 0.77 -0.51 4.01 4.38 2pp3A1 ASP 219 H 0.04 0.05 0.14 -0.55 8.40 8.09 2pp3A1 ASP 219 HA 0.06 0.19 0.40 -0.75 4.63 4.52 2pp3A1 ASP 219 HB2 0.04 -0.08 0.12 -0.04 2.71 2.75 2pp3A1 ASP 219 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 2pp3A1 GLU 220 H 0.07 -0.03 -0.15 -0.55 8.60 7.95 2pp3A1 GLU 220 HA 0.05 0.17 0.54 -0.75 4.29 4.29 2pp3A1 GLU 220 HB2 0.10 0.03 -0.03 -0.04 2.09 2.15 2pp3A1 GLU 220 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 2pp3A1 GLU 220 HG2 0.06 -0.06 0.06 -0.04 2.34 2.36 2pp3A1 GLU 220 HG3 0.05 -0.00 0.01 -0.04 2.34 2.36 2pp3A1 PHE 221 H 0.22 0.08 -0.23 -0.55 8.34 7.86 2pp3A1 PHE 221 HA 0.02 0.05 0.32 -0.75 4.62 4.26 2pp3A1 PHE 221 HB2 -0.00 0.06 0.05 -0.04 3.15 3.22 2pp3A1 PHE 221 HB3 -0.03 -0.01 -0.08 -0.04 3.06 2.90 2pp3A1 PHE 221 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.09 2pp3A1 PHE 221 HE2 0.01 -0.11 -0.15 -0.04 7.38 7.08 2pp3A1 PHE 221 HZ 0.03 0.11 -0.25 -0.04 7.32 7.17 2pp3A1 PRO 222 HA -0.18 0.07 0.54 -0.51 4.44 4.37 2pp3A1 PRO 222 HB2 -0.28 -0.04 0.35 -0.04 2.28 2.27 2pp3A1 PRO 222 HB3 -0.20 -0.05 0.12 -0.04 2.02 1.85 2pp3A1 PRO 222 HG2 0.01 0.09 0.20 -0.04 2.03 2.28 2pp3A1 PRO 222 HG3 -0.02 0.06 0.16 -0.04 2.03 2.18 2pp3A1 PRO 222 HD2 -1.22 0.10 0.23 -0.04 3.68 2.75 2pp3A1 PRO 222 HD3 -0.32 0.13 0.22 -0.04 3.65 3.64 2pp3A1 LEU 223 H -0.24 0.30 0.35 -0.55 8.37 8.23 2pp3A1 LEU 223 HA -0.27 0.21 0.98 -0.75 4.35 4.53 2pp3A1 LEU 223 HB2 -0.05 0.09 -0.11 -0.04 1.64 1.53 2pp3A1 LEU 223 HB3 -0.11 0.13 0.10 -0.04 1.64 1.72 2pp3A1 LEU 223 HG -0.19 -0.09 -0.19 -0.04 1.64 1.13 2pp3A1 LEU 223 HD13 -0.16 0.02 0.00 -0.04 0.93 0.75 2pp3A1 LEU 223 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.65 2pp3A1 MET 224 H -0.46 0.62 0.47 -0.55 8.47 8.55 2pp3A1 MET 224 HA -0.51 0.15 0.84 -0.75 4.52 4.25 2pp3A1 MET 224 HB2 -1.51 0.03 0.04 -0.04 2.15 0.67 2pp3A1 MET 224 HB3 -1.65 -0.04 0.01 -0.04 2.03 0.31 2pp3A1 MET 224 HG2 -0.95 -0.07 -0.11 -0.04 2.63 1.45 2pp3A1 MET 224 HG3 -2.08 -0.03 -0.24 -0.04 2.56 0.17 2pp3A1 MET 224 HE3 -2.62 0.01 -0.26 -0.04 2.10 -0.81 2pp3A1 VAL 225 H -0.21 0.56 0.37 -0.55 8.24 8.41 2pp3A1 VAL 225 HA -0.16 0.24 1.07 -0.75 4.13 4.53 2pp3A1 VAL 225 HB -0.05 -0.05 0.06 -0.04 2.12 2.04 2pp3A1 VAL 225 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.66 2pp3A1 VAL 225 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.93 2pp3A1 ASP 226 H -0.11 0.53 0.27 -0.55 8.40 8.55 2pp3A1 ASP 226 HA -0.04 0.15 0.92 -0.75 4.63 4.91 2pp3A1 ASP 226 HB2 0.01 0.08 -0.26 -0.04 2.71 2.49 2pp3A1 ASP 226 HB3 -0.07 -0.03 0.06 -0.04 2.70 2.62 2pp3A1 ALA 227 H -0.25 0.73 0.13 -0.55 8.40 8.46 2pp3A1 ALA 227 HA -0.50 0.30 0.50 -0.75 4.34 3.89 2pp3A1 ALA 227 HB3 -1.32 0.02 -0.03 -0.04 1.41 0.04 2pp3A1 ASN 228 H -0.14 0.06 -0.21 -0.55 8.53 7.69 2pp3A1 ASN 228 HA -0.06 -0.02 0.28 -0.75 4.76 4.21 2pp3A1 ASN 228 HB2 -0.06 0.02 -0.19 -0.04 2.88 2.61 2pp3A1 ASN 228 HB3 -0.02 -0.01 0.18 -0.04 2.79 2.91 2pp3A1 ASN 228 HD21 0.09 0.04 -0.05 -0.04 7.03 7.07 2pp3A1 ASN 228 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2pp3A1 GLN 229 H -0.11 0.68 -0.11 -0.55 8.47 8.38 2pp3A1 GLN 229 HA -0.03 0.09 -0.22 -0.75 4.36 3.45 2pp3A1 GLN 229 HB2 -0.01 0.20 0.06 -0.04 2.15 2.35 2pp3A1 GLN 229 HB3 0.01 -0.16 -0.09 -0.04 2.02 1.74 2pp3A1 GLN 229 HG2 -0.01 0.10 -0.05 -0.04 2.40 2.41 2pp3A1 GLN 229 HG3 -0.03 -0.10 -0.52 -0.04 2.39 1.70 2pp3A1 GLN 229 HE21 0.00 0.03 -0.02 -0.04 6.97 6.93 2pp3A1 GLN 229 HE22 -0.02 0.03 -0.11 -0.04 7.69 7.55 2pp3A1 GLN 230 H -0.24 0.48 -0.43 -0.55 8.47 7.74 2pp3A1 GLN 230 HA -0.02 0.17 0.60 -0.75 4.36 4.35 2pp3A1 GLN 230 HB2 -0.23 0.07 0.14 -0.04 2.15 2.08 2pp3A1 GLN 230 HB3 -0.04 0.02 0.15 -0.04 2.02 2.11 2pp3A1 GLN 230 HG2 -0.09 0.15 -0.15 -0.04 2.40 2.27 2pp3A1 GLN 230 HG3 -0.04 -0.09 -0.41 -0.04 2.39 1.81 2pp3A1 GLN 230 HE21 -0.00 -0.07 -0.12 -0.04 6.97 6.73 2pp3A1 GLN 230 HE22 -0.03 0.38 -0.08 -0.04 7.69 7.92 2pp3A1 TRP 231 H 0.03 0.30 -0.18 -0.55 7.97 7.58 2pp3A1 TRP 231 HA -0.00 0.16 0.94 -0.75 4.62 4.97 2pp3A1 TRP 231 HB2 -0.02 0.29 0.10 -0.04 3.23 3.55 2pp3A1 TRP 231 HB3 -0.01 -0.10 0.03 -0.04 3.23 3.11 2pp3A1 TRP 231 HD1 0.00 0.13 -0.12 -0.04 7.22 7.20 2pp3A1 TRP 231 HE1 0.01 -0.03 -0.07 -0.04 10.20 10.07 2pp3A1 TRP 231 HE3 -0.02 0.02 0.00 -0.04 7.59 7.55 2pp3A1 TRP 231 HZ2 0.00 -0.06 -0.05 -0.04 7.44 7.29 2pp3A1 TRP 231 HZ3 0.01 0.05 -0.09 -0.04 7.13 7.05 2pp3A1 TRP 231 HH2 0.01 0.05 -0.12 -0.04 7.19 7.08 2pp3A1 ASP 232 H 0.16 0.05 0.18 -0.55 8.40 8.24 2pp3A1 ASP 232 HA 0.07 0.22 0.78 -0.75 4.63 4.95 2pp3A1 ASP 232 HB2 0.03 -0.06 0.20 -0.04 2.71 2.84 2pp3A1 ASP 232 HB3 0.05 0.15 0.11 -0.04 2.70 2.97 2pp3A1 ARG 233 H 0.02 0.19 0.15 -0.55 8.46 8.27 2pp3A1 ARG 233 HA 0.00 0.12 0.34 -0.75 4.34 4.05 2pp3A1 ARG 233 HB2 -0.00 -0.02 0.12 -0.04 1.90 1.96 2pp3A1 ARG 233 HB3 -0.01 0.10 0.02 -0.04 1.80 1.87 2pp3A1 ARG 233 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 2pp3A1 ARG 233 HG3 0.01 -0.05 0.10 -0.04 1.67 1.68 2pp3A1 ARG 233 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 2pp3A1 ARG 233 HD3 -0.00 0.08 0.00 -0.04 3.22 3.27 2pp3A1 GLU 234 H -0.01 0.06 -0.15 -0.55 8.60 7.95 2pp3A1 GLU 234 HA -0.04 0.15 0.38 -0.75 4.29 4.02 2pp3A1 GLU 234 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.03 2pp3A1 GLU 234 HB3 -0.04 0.08 -0.01 -0.04 1.99 1.97 2pp3A1 GLU 234 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 2pp3A1 GLU 234 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 2pp3A1 THR 235 H -0.05 0.03 -0.19 -0.55 8.28 7.52 2pp3A1 THR 235 HA -0.21 0.09 0.46 -0.75 4.39 3.98 2pp3A1 THR 235 HB -0.08 -0.04 0.17 -0.04 4.32 4.32 2pp3A1 THR 235 HG23 -0.55 0.02 -0.03 -0.04 1.22 0.62 2pp3A1 ALA 236 H -0.08 0.54 -0.18 -0.55 8.40 8.13 2pp3A1 ALA 236 HA -0.50 -0.00 0.33 -0.75 4.34 3.42 2pp3A1 ALA 236 HB3 0.11 0.04 -0.06 -0.04 1.41 1.47 2pp3A1 ILE 237 H -0.10 0.46 -0.15 -0.55 8.25 7.91 2pp3A1 ILE 237 HA -0.06 0.09 0.39 -0.75 4.18 3.84 2pp3A1 ILE 237 HB -0.04 0.02 0.08 -0.04 1.89 1.90 2pp3A1 ILE 237 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 2pp3A1 ILE 237 HG13 -0.05 -0.02 -0.15 -0.04 1.21 0.95 2pp3A1 ILE 237 HG23 -0.07 0.04 0.03 -0.04 0.93 0.89 2pp3A1 ILE 237 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 2pp3A1 ARG 238 H -0.17 0.29 -0.29 -0.55 8.46 7.74 2pp3A1 ARG 238 HA -0.11 0.06 0.43 -0.75 4.34 3.97 2pp3A1 ARG 238 HB2 -0.12 0.09 0.15 -0.04 1.90 1.98 2pp3A1 ARG 238 HB3 -0.22 0.05 0.20 -0.04 1.80 1.79 2pp3A1 ARG 238 HG2 -0.10 -0.01 -0.01 -0.04 1.67 1.51 2pp3A1 ARG 238 HG3 -0.09 -0.01 0.02 -0.04 1.67 1.56 2pp3A1 ARG 238 HD2 -0.16 -0.00 -0.12 -0.04 3.22 2.90 2pp3A1 ARG 238 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2pp3A1 MET 239 H -0.44 0.72 0.04 -0.55 8.47 8.24 2pp3A1 MET 239 HA -0.22 -0.01 0.39 -0.75 4.52 3.92 2pp3A1 MET 239 HB2 -1.25 0.09 0.11 -0.04 2.15 1.05 2pp3A1 MET 239 HB3 -0.57 -0.04 -0.04 -0.04 2.03 1.34 2pp3A1 MET 239 HG2 -0.72 0.08 0.07 -0.04 2.63 2.02 2pp3A1 MET 239 HG3 -1.40 -0.07 -0.02 -0.04 2.56 1.03 2pp3A1 MET 239 HE3 0.18 0.00 -0.01 -0.04 2.10 2.23 2pp3A1 GLY 240 H -0.22 0.68 -0.23 -0.55 8.43 8.11 2pp3A1 GLY 240 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2pp3A1 GLY 240 HA3 -0.03 0.10 0.28 -0.51 4.01 3.85 2pp3A1 ARG 241 H -0.07 0.62 -0.13 -0.55 8.46 8.33 2pp3A1 ARG 241 HA -0.03 0.02 0.41 -0.75 4.34 3.98 2pp3A1 ARG 241 HB2 -0.06 0.09 0.18 -0.04 1.90 2.07 2pp3A1 ARG 241 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.69 2pp3A1 ARG 241 HG2 -0.05 0.39 0.17 -0.04 1.67 2.14 2pp3A1 ARG 241 HG3 -0.05 -0.10 0.04 -0.04 1.67 1.52 2pp3A1 ARG 241 HD2 -0.03 -0.04 0.05 -0.04 3.22 3.16 2pp3A1 ARG 241 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 2pp3A1 LYS 242 H -0.06 0.45 -0.17 -0.55 8.42 8.09 2pp3A1 LYS 242 HA -0.06 0.03 0.49 -0.75 4.32 4.03 2pp3A1 LYS 242 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.85 2pp3A1 LYS 242 HB3 -0.03 0.09 0.13 -0.04 1.79 1.94 2pp3A1 LYS 242 HG2 0.10 0.01 -0.17 -0.04 1.46 1.35 2pp3A1 LYS 242 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.50 2pp3A1 LYS 242 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 2pp3A1 LYS 242 HD3 0.06 -0.05 -0.02 -0.04 1.68 1.62 2pp3A1 LYS 242 HE2 -0.03 0.03 0.00 -0.04 2.99 2.96 2pp3A1 LYS 242 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.86 2pp3A1 MET 243 H 0.02 0.50 -0.30 -0.55 8.47 8.15 2pp3A1 MET 243 HA 0.28 0.10 0.74 -0.75 4.52 4.88 2pp3A1 MET 243 HB2 0.12 0.12 0.04 -0.04 2.15 2.39 2pp3A1 MET 243 HB3 0.23 -0.06 0.04 -0.04 2.03 2.19 2pp3A1 MET 243 HG2 0.27 -0.04 -0.08 -0.04 2.63 2.74 2pp3A1 MET 243 HG3 0.12 0.14 -0.07 -0.04 2.56 2.72 2pp3A1 MET 243 HE3 0.20 -0.02 -0.27 -0.04 2.10 1.96 2pp3A1 GLU 244 H -0.02 0.42 -0.19 -0.55 8.60 8.26 2pp3A1 GLU 244 HA 0.02 0.01 0.38 -0.75 4.29 3.95 2pp3A1 GLU 244 HB2 -0.05 0.09 0.15 -0.04 2.09 2.25 2pp3A1 GLU 244 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 2pp3A1 GLU 244 HG2 0.00 0.24 0.14 -0.04 2.34 2.68 2pp3A1 GLU 244 HG3 -0.02 0.01 0.14 -0.04 2.34 2.43 2pp3A1 GLN 245 H -0.19 0.17 -0.36 -0.55 8.47 7.55 2pp3A1 GLN 245 HA -0.14 0.05 0.34 -0.75 4.36 3.86 2pp3A1 GLN 245 HB2 -0.31 -0.01 0.03 -0.04 2.15 1.82 2pp3A1 GLN 245 HB3 -0.25 -0.02 0.07 -0.04 2.02 1.78 2pp3A1 GLN 245 HG2 -0.68 0.11 0.02 -0.04 2.40 1.82 2pp3A1 GLN 245 HG3 -1.56 0.02 -0.18 -0.04 2.39 0.63 2pp3A1 GLN 245 HE21 -0.18 -0.15 0.06 -0.04 6.97 6.66 2pp3A1 GLN 245 HE22 -0.29 0.73 0.24 -0.04 7.69 8.32 2pp3A1 PHE 246 H -0.18 0.31 -0.39 -0.55 8.34 7.53 2pp3A1 PHE 246 HA -0.01 0.10 0.47 -0.75 4.62 4.43 2pp3A1 PHE 246 HB2 -0.02 0.06 0.02 -0.04 3.15 3.16 2pp3A1 PHE 246 HB3 -0.03 0.01 0.05 -0.04 3.06 3.04 2pp3A1 PHE 246 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 2pp3A1 PHE 246 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.27 2pp3A1 PHE 246 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 2pp3A1 ASN 247 H 0.03 0.40 -0.43 -0.55 8.53 7.99 2pp3A1 ASN 247 HA 0.03 0.00 0.31 -0.75 4.76 4.35 2pp3A1 ASN 247 HB2 0.04 0.17 -0.14 -0.04 2.88 2.90 2pp3A1 ASN 247 HB3 0.02 -0.03 0.17 -0.04 2.79 2.92 2pp3A1 ASN 247 HD21 0.00 -0.10 -0.01 -0.04 7.03 6.89 2pp3A1 ASN 247 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 2pp3A1 LEU 248 H 0.05 -0.01 -0.16 -0.55 8.37 7.70 2pp3A1 LEU 248 HA -0.11 0.24 0.53 -0.75 4.35 4.27 2pp3A1 LEU 248 HB2 -0.01 -0.07 -0.09 -0.04 1.64 1.43 2pp3A1 LEU 248 HB3 -0.17 -0.06 0.11 -0.04 1.64 1.48 2pp3A1 LEU 248 HG 0.10 0.03 -0.14 -0.04 1.64 1.59 2pp3A1 LEU 248 HD13 0.04 -0.05 -0.10 -0.04 0.93 0.78 2pp3A1 LEU 248 HD23 -0.10 0.01 -0.23 -0.04 0.89 0.54 2pp3A1 ILE 249 H -0.38 0.65 0.40 -0.55 8.25 8.37 2pp3A1 ILE 249 HA -0.07 0.12 0.48 -0.75 4.18 3.96 2pp3A1 ILE 249 HB -1.18 -0.12 -0.04 -0.04 1.89 0.51 2pp3A1 ILE 249 HG12 -0.44 0.02 0.14 -0.04 1.49 1.17 2pp3A1 ILE 249 HG13 -0.73 -0.06 -0.05 -0.04 1.21 0.34 2pp3A1 ILE 249 HG23 -0.36 -0.01 -0.10 -0.04 0.93 0.43 2pp3A1 ILE 249 HD13 -0.01 0.04 0.03 -0.04 0.88 0.90 2pp3A1 TRP 250 H -0.46 0.12 0.04 -0.55 7.97 7.12 2pp3A1 TRP 250 HA -0.06 0.32 0.22 -0.75 4.62 4.36 2pp3A1 TRP 250 HB2 -0.16 -0.05 -0.23 -0.04 3.23 2.75 2pp3A1 TRP 250 HB3 -0.51 0.25 -0.24 -0.04 3.23 2.69 2pp3A1 TRP 250 HD1 -0.22 -0.04 -0.79 -0.04 7.22 6.13 2pp3A1 TRP 250 HE1 -0.34 -0.09 -0.25 -0.04 10.20 9.48 2pp3A1 TRP 250 HE3 -1.97 0.17 -0.32 -0.04 7.59 5.44 2pp3A1 TRP 250 HZ2 -0.63 -0.09 -0.25 -0.04 7.44 6.43 2pp3A1 TRP 250 HZ3 -0.88 0.10 -0.22 -0.04 7.13 6.08 2pp3A1 TRP 250 HH2 -0.31 0.00 -0.26 -0.04 7.19 6.58 2pp3A1 ILE 251 H 0.26 0.69 0.24 -0.55 8.25 8.89 2pp3A1 ILE 251 HA 0.16 0.05 0.82 -0.75 4.18 4.46 2pp3A1 ILE 251 HB 0.17 0.08 0.11 -0.04 1.89 2.21 2pp3A1 ILE 251 HG12 0.15 -0.04 -0.09 -0.04 1.49 1.47 2pp3A1 ILE 251 HG13 0.13 0.06 -0.28 -0.04 1.21 1.07 2pp3A1 ILE 251 HG23 0.27 -0.04 -0.17 -0.04 0.93 0.94 2pp3A1 ILE 251 HD13 0.14 0.02 -0.10 -0.04 0.88 0.90 2pp3A1 GLU 252 H 0.15 0.57 0.25 -0.55 8.60 9.02 2pp3A1 GLU 252 HA -0.03 0.33 1.03 -0.75 4.29 4.87 2pp3A1 GLU 252 HB2 0.18 0.09 -0.09 -0.04 2.09 2.23 2pp3A1 GLU 252 HB3 0.10 -0.07 0.21 -0.04 1.99 2.19 2pp3A1 GLU 252 HG2 -0.03 -0.15 -0.23 -0.04 2.34 1.89 2pp3A1 GLU 252 HG3 -0.16 0.03 -0.15 -0.04 2.34 2.02 2pp3A1 GLU 253 H -0.02 0.66 0.37 -0.55 8.60 9.07 2pp3A1 GLU 253 HA 0.15 0.11 0.41 -0.75 4.29 4.21 2pp3A1 GLU 253 HB2 -0.06 -0.10 -0.05 -0.04 2.09 1.84 2pp3A1 GLU 253 HB3 -0.04 -0.04 0.18 -0.04 1.99 2.06 2pp3A1 GLU 253 HG2 -0.08 0.04 0.19 -0.04 2.34 2.44 2pp3A1 GLU 253 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.24 2pp3A1 PRO 254 HA -0.10 0.01 0.38 -0.51 4.44 4.23 2pp3A1 PRO 254 HB2 0.26 0.00 -0.11 -0.04 2.28 2.39 2pp3A1 PRO 254 HB3 0.30 0.06 -0.07 -0.04 2.02 2.27 2pp3A1 PRO 254 HG2 -0.27 -0.02 -0.06 -0.04 2.03 1.64 2pp3A1 PRO 254 HG3 0.05 0.17 -0.05 -0.04 2.03 2.16 2pp3A1 PRO 254 HD2 0.29 0.10 0.09 -0.04 3.68 4.12 2pp3A1 PRO 254 HD3 0.11 0.19 -0.31 -0.04 3.65 3.61 2pp3A1 LEU 255 H -0.11 0.12 -0.31 -0.55 8.37 7.53 2pp3A1 LEU 255 HA 0.02 0.40 0.78 -0.75 4.35 4.80 2pp3A1 LEU 255 HB2 -0.34 0.07 -0.12 -0.04 1.64 1.20 2pp3A1 LEU 255 HB3 -0.04 -0.11 0.09 -0.04 1.64 1.54 2pp3A1 LEU 255 HG -0.16 -0.10 -0.50 -0.04 1.64 0.84 2pp3A1 LEU 255 HD13 -0.20 0.02 -0.24 -0.04 0.93 0.47 2pp3A1 LEU 255 HD23 0.06 0.06 -0.41 -0.04 0.89 0.56 2pp3A1 ASP 256 H 0.04 0.16 0.14 -0.55 8.40 8.19 2pp3A1 ASP 256 HA 0.05 0.10 0.42 -0.75 4.63 4.45 2pp3A1 ASP 256 HB2 0.06 0.15 0.16 -0.04 2.71 3.04 2pp3A1 ASP 256 HB3 0.08 -0.07 0.11 -0.04 2.70 2.78 2pp3A1 ALA 257 H 0.02 0.17 0.18 -0.55 8.40 8.22 2pp3A1 ALA 257 HA -0.14 0.09 0.32 -0.75 4.34 3.84 2pp3A1 ALA 257 HB3 -0.27 0.00 0.05 -0.04 1.41 1.15 2pp3A1 TYR 258 H 0.14 0.02 -0.52 -0.55 8.29 7.38 2pp3A1 TYR 258 HA -0.06 0.25 0.84 -0.75 4.56 4.84 2pp3A1 TYR 258 HB2 -0.02 -0.00 -0.02 -0.04 3.06 2.98 2pp3A1 TYR 258 HB3 -0.03 0.03 0.13 -0.04 2.98 3.07 2pp3A1 TYR 258 HD2 -0.05 -0.00 -0.04 -0.04 7.15 7.01 2pp3A1 TYR 258 HE2 -0.06 -0.00 -0.06 -0.04 6.85 6.69 2pp3A1 ASP 259 H 0.13 0.71 -0.25 -0.55 8.40 8.45 2pp3A1 ASP 259 HA 0.08 0.11 0.65 -0.75 4.63 4.72 2pp3A1 ASP 259 HB2 0.08 -0.03 0.11 -0.04 2.71 2.82 2pp3A1 ASP 259 HB3 0.11 0.09 0.16 -0.04 2.70 3.02 2pp3A1 ILE 260 H 0.05 0.46 -0.08 -0.55 8.25 8.13 2pp3A1 ILE 260 HA 0.02 0.09 0.30 -0.75 4.18 3.84 2pp3A1 ILE 260 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 2pp3A1 ILE 260 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.27 2pp3A1 ILE 260 HG13 0.02 0.11 -0.02 -0.04 1.21 1.28 2pp3A1 ILE 260 HG23 -0.03 0.06 -0.11 -0.04 0.93 0.82 2pp3A1 ILE 260 HD13 -0.02 0.04 -0.12 -0.04 0.88 0.75 2pp3A1 GLU 261 H 0.03 0.10 -0.01 -0.55 8.60 8.17 2pp3A1 GLU 261 HA 0.02 0.23 0.41 -0.75 4.29 4.20 2pp3A1 GLU 261 HB2 0.02 -0.09 0.07 -0.04 2.09 2.05 2pp3A1 GLU 261 HB3 0.01 0.05 -0.02 -0.04 1.99 2.00 2pp3A1 GLU 261 HG2 0.01 0.12 0.03 -0.04 2.34 2.46 2pp3A1 GLU 261 HG3 0.01 -0.05 0.05 -0.04 2.34 2.32 2pp3A1 GLY 262 H 0.04 -0.01 -0.43 -0.55 8.43 7.48 2pp3A1 GLY 262 HA2 -0.00 0.06 0.37 -0.51 4.01 3.92 2pp3A1 GLY 262 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.69 2pp3A1 HIS 263 H 0.14 0.51 -0.14 -0.55 8.41 8.37 2pp3A1 HIS 263 HA 0.02 -0.07 0.41 -0.75 4.63 4.23 2pp3A1 HIS 263 HB2 -0.03 0.08 0.16 -0.04 3.26 3.43 2pp3A1 HIS 263 HB3 -0.02 0.34 0.01 -0.04 3.20 3.48 2pp3A1 HIS 263 HD2 -0.02 0.10 -0.07 -0.04 6.97 6.93 2pp3A1 HIS 263 HE1 -0.05 0.15 -0.49 -0.04 7.75 7.31 2pp3A1 ALA 264 H 0.08 0.51 -0.10 -0.55 8.40 8.34 2pp3A1 ALA 264 HA 0.04 0.31 0.43 -0.75 4.34 4.37 2pp3A1 ALA 264 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2pp3A1 GLN 265 H 0.02 0.46 -0.27 -0.55 8.47 8.14 2pp3A1 GLN 265 HA 0.01 0.03 0.39 -0.75 4.36 4.03 2pp3A1 GLN 265 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 2pp3A1 GLN 265 HB3 0.00 0.11 0.20 -0.04 2.02 2.29 2pp3A1 GLN 265 HG2 -0.00 -0.00 -0.24 -0.04 2.40 2.12 2pp3A1 GLN 265 HG3 0.00 0.00 -0.01 -0.04 2.39 2.34 2pp3A1 GLN 265 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.83 2pp3A1 GLN 265 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 2pp3A1 LEU 266 H 0.01 0.46 -0.07 -0.55 8.37 8.22 2pp3A1 LEU 266 HA 0.01 -0.04 0.38 -0.75 4.35 3.95 2pp3A1 LEU 266 HB2 0.01 0.14 0.17 -0.04 1.64 1.93 2pp3A1 LEU 266 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.57 2pp3A1 LEU 266 HG -0.02 0.06 0.02 -0.04 1.64 1.65 2pp3A1 LEU 266 HD13 -0.04 -0.04 -0.14 -0.04 0.93 0.68 2pp3A1 LEU 266 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.69 2pp3A1 ALA 267 H 0.05 0.71 -0.09 -0.55 8.40 8.52 2pp3A1 ALA 267 HA 0.06 -0.01 0.39 -0.75 4.34 4.02 2pp3A1 ALA 267 HB3 0.05 0.04 0.08 -0.04 1.41 1.53 2pp3A1 ALA 268 H 0.03 0.50 -0.18 -0.55 8.40 8.20 2pp3A1 ALA 268 HA 0.02 0.08 0.49 -0.75 4.34 4.17 2pp3A1 ALA 268 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 2pp3A1 ALA 269 H 0.02 0.36 -0.22 -0.55 8.40 8.02 2pp3A1 ALA 269 HA 0.01 0.07 0.65 -0.75 4.34 4.32 2pp3A1 ALA 269 HB3 0.00 -0.05 0.08 -0.04 1.41 1.39 2pp3A1 LEU 270 H 0.03 0.50 -0.10 -0.55 8.37 8.25 2pp3A1 LEU 270 HA 0.02 0.10 0.99 -0.75 4.35 4.70 2pp3A1 LEU 270 HB2 0.05 0.22 -0.00 -0.04 1.64 1.86 2pp3A1 LEU 270 HB3 0.04 -0.19 0.04 -0.04 1.64 1.49 2pp3A1 LEU 270 HG 0.02 0.05 -0.08 -0.04 1.64 1.59 2pp3A1 LEU 270 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.83 2pp3A1 LEU 270 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.69 2pp3A1 ASP 271 H 0.02 0.04 0.15 -0.55 8.40 8.07 2pp3A1 ASP 271 HA 0.03 0.16 0.54 -0.75 4.63 4.61 2pp3A1 ASP 271 HB2 0.02 -0.08 0.13 -0.04 2.71 2.74 2pp3A1 ASP 271 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 2pp3A1 THR 272 H 0.05 -0.11 -0.08 -0.55 8.28 7.59 2pp3A1 THR 272 HA 0.08 0.18 0.37 -0.75 4.39 4.27 2pp3A1 THR 272 HB 0.08 -0.09 -0.04 -0.04 4.32 4.22 2pp3A1 THR 272 HG23 0.10 0.09 -0.22 -0.04 1.22 1.14 2pp3A1 PRO 273 HA 0.16 0.10 0.52 -0.51 4.44 4.72 2pp3A1 PRO 273 HB2 0.53 0.01 0.12 -0.04 2.28 2.89 2pp3A1 PRO 273 HB3 0.42 -0.05 0.09 -0.04 2.02 2.44 2pp3A1 PRO 273 HG2 0.38 0.11 0.14 -0.04 2.03 2.63 2pp3A1 PRO 273 HG3 0.20 0.06 0.10 -0.04 2.03 2.35 2pp3A1 PRO 273 HD2 0.17 0.16 -0.03 -0.04 3.68 3.95 2pp3A1 PRO 273 HD3 0.13 0.15 0.23 -0.04 3.65 4.11 2pp3A1 ILE 274 H 0.15 0.15 0.29 -0.55 8.25 8.28 2pp3A1 ILE 274 HA 0.14 0.21 0.99 -0.75 4.18 4.76 2pp3A1 ILE 274 HB 0.10 -0.02 0.23 -0.04 1.89 2.15 2pp3A1 ILE 274 HG12 0.10 0.19 -0.10 -0.04 1.49 1.63 2pp3A1 ILE 274 HG13 0.09 -0.02 -0.14 -0.04 1.21 1.10 2pp3A1 ILE 274 HG23 0.17 -0.02 -0.03 -0.04 0.93 1.00 2pp3A1 ILE 274 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.81 2pp3A1 ALA 275 H -0.01 0.66 0.37 -0.55 8.40 8.87 2pp3A1 ALA 275 HA -0.13 0.33 1.00 -0.75 4.34 4.79 2pp3A1 ALA 275 HB3 -0.89 -0.00 -0.17 -0.04 1.41 0.31 2pp3A1 THR 276 H -0.19 0.63 0.25 -0.55 8.28 8.42 2pp3A1 THR 276 HA -0.18 -0.08 0.48 -0.75 4.39 3.86 2pp3A1 THR 276 HB -0.21 0.14 -0.15 -0.04 4.32 4.06 2pp3A1 THR 276 HG23 -0.43 0.04 -0.27 -0.04 1.22 0.52 2pp3A1 GLY 277 H -0.23 0.02 0.17 -0.55 8.43 7.85 2pp3A1 GLY 277 HA2 -0.36 0.02 0.30 -0.51 4.01 3.46 2pp3A1 GLY 277 HA3 -0.14 0.24 0.91 -0.51 4.01 4.51 2pp3A1 GLU 278 H -0.15 0.03 0.06 -0.55 8.60 8.00 2pp3A1 GLU 278 HA -0.04 0.24 0.34 -0.75 4.29 4.07 2pp3A1 GLU 278 HB2 -0.85 -0.00 0.03 -0.04 2.09 1.22 2pp3A1 GLU 278 HB3 -0.22 0.05 0.07 -0.04 1.99 1.84 2pp3A1 GLU 278 HG2 -0.20 -0.18 0.02 -0.04 2.34 1.94 2pp3A1 GLU 278 HG3 -0.32 0.06 -0.32 -0.04 2.34 1.72 2pp3A1 MET 279 H -0.19 -0.07 -0.31 -0.55 8.47 7.35 2pp3A1 MET 279 HA -0.08 0.18 0.55 -0.75 4.52 4.41 2pp3A1 MET 279 HB2 -0.18 -0.05 -0.02 -0.04 2.15 1.87 2pp3A1 MET 279 HB3 -0.05 0.04 0.07 -0.04 2.03 2.04 2pp3A1 MET 279 HG2 -0.13 -0.11 -0.00 -0.04 2.63 2.35 2pp3A1 MET 279 HG3 -0.06 0.01 -0.01 -0.04 2.56 2.46 2pp3A1 MET 279 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 2pp3A1 LEU 280 H -0.22 0.34 -0.27 -0.55 8.37 7.68 2pp3A1 LEU 280 HA -0.14 0.00 0.44 -0.75 4.35 3.90 2pp3A1 LEU 280 HB2 -0.58 0.11 0.05 -0.04 1.64 1.19 2pp3A1 LEU 280 HB3 -0.33 -0.12 0.00 -0.04 1.64 1.15 2pp3A1 LEU 280 HG -0.51 -0.09 0.03 -0.04 1.64 1.03 2pp3A1 LEU 280 HD13 -0.86 0.02 -0.18 -0.04 0.93 -0.13 2pp3A1 LEU 280 HD23 -0.63 0.02 -0.14 -0.04 0.89 0.10 2pp3A1 THR 281 H 0.03 0.06 0.14 -0.55 8.28 7.96 2pp3A1 THR 281 HA 0.06 0.40 0.91 -0.75 4.39 5.01 2pp3A1 THR 281 HB 0.03 0.05 0.37 -0.04 4.32 4.73 2pp3A1 THR 281 HG23 0.02 0.05 -0.05 -0.04 1.22 1.21 2pp3A1 SER 282 H 0.11 0.24 -0.08 -0.55 8.46 8.18 2pp3A1 SER 282 HA 0.11 0.34 0.48 -0.75 4.49 4.66 2pp3A1 SER 282 HB2 0.09 0.08 0.29 -0.04 3.95 4.36 2pp3A1 SER 282 HB3 0.06 0.25 0.21 -0.04 3.93 4.41 2pp3A1 PHE 283 H 0.20 0.31 0.20 -0.55 8.34 8.50 2pp3A1 PHE 283 HA -0.01 0.10 0.45 -0.75 4.62 4.41 2pp3A1 PHE 283 HB2 -0.04 0.08 0.14 -0.04 3.15 3.29 2pp3A1 PHE 283 HB3 -0.02 -0.01 0.17 -0.04 3.06 3.15 2pp3A1 PHE 283 HD2 -0.04 -0.01 -0.14 -0.04 7.28 7.04 2pp3A1 PHE 283 HE2 -0.03 0.11 -0.20 -0.04 7.38 7.22 2pp3A1 PHE 283 HZ -0.01 0.07 -0.06 -0.04 7.32 7.28 2pp3A1 ARG 284 H 0.16 0.15 -0.07 -0.55 8.46 8.14 2pp3A1 ARG 284 HA -0.05 0.12 0.30 -0.75 4.34 3.95 2pp3A1 ARG 284 HB2 0.04 -0.06 0.03 -0.04 1.90 1.87 2pp3A1 ARG 284 HB3 0.02 0.06 -0.05 -0.04 1.80 1.79 2pp3A1 ARG 284 HG2 0.18 -0.05 0.07 -0.04 1.67 1.83 2pp3A1 ARG 284 HG3 0.06 0.06 0.03 -0.04 1.67 1.78 2pp3A1 ARG 284 HD2 0.05 0.02 -0.01 -0.04 3.22 3.23 2pp3A1 ARG 284 HD3 0.12 0.01 0.00 -0.04 3.22 3.31 2pp3A1 GLU 285 H -0.01 0.07 -0.31 -0.55 8.60 7.80 2pp3A1 GLU 285 HA -0.04 0.10 0.43 -0.75 4.29 4.02 2pp3A1 GLU 285 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 2pp3A1 GLU 285 HB3 -0.10 0.03 0.01 -0.04 1.99 1.88 2pp3A1 GLU 285 HG2 0.14 0.08 -0.00 -0.04 2.34 2.51 2pp3A1 GLU 285 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 2pp3A1 HIS 286 H -0.06 0.40 -0.12 -0.55 8.41 8.09 2pp3A1 HIS 286 HA -0.22 0.01 0.43 -0.75 4.63 4.09 2pp3A1 HIS 286 HB2 -0.30 0.10 0.18 -0.04 3.26 3.21 2pp3A1 HIS 286 HB3 -0.29 0.04 -0.04 -0.04 3.20 2.87 2pp3A1 HIS 286 HD2 -0.21 0.04 -0.04 -0.04 6.97 6.72 2pp3A1 HIS 286 HE1 -0.10 0.08 -0.03 -0.04 7.75 7.66 2pp3A1 GLU 287 H -0.40 0.55 -0.20 -0.55 8.60 8.01 2pp3A1 GLU 287 HA -0.33 0.04 0.38 -0.75 4.29 3.64 2pp3A1 GLU 287 HB2 -0.89 -0.00 0.03 -0.04 2.09 1.18 2pp3A1 GLU 287 HB3 -0.30 0.12 0.11 -0.04 1.99 1.88 2pp3A1 GLU 287 HG2 -0.11 -0.00 -0.22 -0.04 2.34 1.97 2pp3A1 GLU 287 HG3 -0.14 0.01 0.01 -0.04 2.34 2.18 2pp3A1 GLN 288 H -0.16 0.39 -0.22 -0.55 8.47 7.94 2pp3A1 GLN 288 HA -0.08 0.05 0.42 -0.75 4.36 4.00 2pp3A1 GLN 288 HB2 -0.08 0.13 0.19 -0.04 2.15 2.35 2pp3A1 GLN 288 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 2pp3A1 GLN 288 HG2 -0.05 0.17 0.07 -0.04 2.40 2.54 2pp3A1 GLN 288 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 2pp3A1 GLN 288 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2pp3A1 GLN 288 HE22 -0.04 -0.00 -0.08 -0.04 7.69 7.52 2pp3A1 LEU 289 H -0.17 0.36 -0.19 -0.55 8.37 7.82 2pp3A1 LEU 289 HA -0.12 0.03 0.45 -0.75 4.35 3.96 2pp3A1 LEU 289 HB2 -0.25 0.07 0.14 -0.04 1.64 1.55 2pp3A1 LEU 289 HB3 -0.21 -0.01 -0.07 -0.04 1.64 1.31 2pp3A1 LEU 289 HG -0.18 -0.05 -0.03 -0.04 1.64 1.34 2pp3A1 LEU 289 HD13 -0.24 -0.02 -0.02 -0.04 0.93 0.61 2pp3A1 LEU 289 HD23 -0.38 0.03 -0.07 -0.04 0.89 0.43 2pp3A1 ILE 290 H -0.18 0.57 -0.08 -0.55 8.25 8.00 2pp3A1 ILE 290 HA -0.17 0.05 0.45 -0.75 4.18 3.76 2pp3A1 ILE 290 HB -0.28 0.00 0.11 -0.04 1.89 1.69 2pp3A1 ILE 290 HG12 -0.14 0.05 -0.03 -0.04 1.49 1.32 2pp3A1 ILE 290 HG13 -0.15 0.00 0.02 -0.04 1.21 1.05 2pp3A1 ILE 290 HG23 -0.57 0.02 -0.19 -0.04 0.93 0.16 2pp3A1 ILE 290 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.55 2pp3A1 LEU 291 H -0.18 0.66 -0.03 -0.55 8.37 8.28 2pp3A1 LEU 291 HA -0.11 0.07 0.41 -0.75 4.35 3.96 2pp3A1 LEU 291 HB2 -0.07 0.05 0.10 -0.04 1.64 1.68 2pp3A1 LEU 291 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.57 2pp3A1 LEU 291 HG -0.11 0.08 0.08 -0.04 1.64 1.64 2pp3A1 LEU 291 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2pp3A1 LEU 291 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2pp3A1 GLY 292 H -0.09 0.19 -0.69 -0.55 8.43 7.29 2pp3A1 GLY 292 HA2 -0.02 0.06 0.50 -0.51 4.01 4.04 2pp3A1 GLY 292 HA3 -0.04 -0.08 0.26 -0.51 4.01 3.64 2pp3A1 ASN 293 H -0.06 0.52 -0.49 -0.55 8.53 7.95 2pp3A1 ASN 293 HA -0.02 0.09 0.29 -0.75 4.76 4.36 2pp3A1 ASN 293 HB2 0.01 0.08 -0.18 -0.04 2.88 2.75 2pp3A1 ASN 293 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 2pp3A1 ASN 293 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.96 2pp3A1 ASN 293 HD22 0.02 -0.06 -0.12 -0.04 7.74 7.54 2pp3A1 ALA 294 H -0.06 0.44 -0.17 -0.55 8.40 8.07 2pp3A1 ALA 294 HA 0.03 0.04 0.24 -0.75 4.34 3.89 2pp3A1 ALA 294 HB3 -0.11 -0.06 -0.02 -0.04 1.41 1.18 2pp3A1 SER 295 H -0.06 0.17 -0.19 -0.55 8.46 7.84 2pp3A1 SER 295 HA 0.02 0.20 0.76 -0.75 4.49 4.72 2pp3A1 SER 295 HB2 -0.03 0.18 0.00 -0.04 3.95 4.06 2pp3A1 SER 295 HB3 -0.07 -0.10 -0.44 -0.04 3.93 3.27 2pp3A1 ASP 296 H 0.06 0.35 0.34 -0.55 8.40 8.60 2pp3A1 ASP 296 HA -0.04 0.18 0.63 -0.75 4.63 4.64 2pp3A1 ASP 296 HB2 0.15 -0.05 0.18 -0.04 2.71 2.94 2pp3A1 ASP 296 HB3 -0.05 0.06 0.13 -0.04 2.70 2.79 2pp3A1 PHE 297 H 0.10 0.38 0.21 -0.55 8.34 8.48 2pp3A1 PHE 297 HA -0.10 0.29 0.86 -0.75 4.62 4.91 2pp3A1 PHE 297 HB2 -0.40 -0.12 -0.02 -0.04 3.15 2.57 2pp3A1 PHE 297 HB3 -0.47 -0.03 -0.24 -0.04 3.06 2.28 2pp3A1 PHE 297 HD2 -0.01 -0.06 -0.34 -0.04 7.28 6.83 2pp3A1 PHE 297 HE2 0.40 0.13 -0.09 -0.04 7.38 7.78 2pp3A1 PHE 297 HZ 0.39 0.05 -0.07 -0.04 7.32 7.64 2pp3A1 VAL 298 H -0.08 0.87 0.24 -0.55 8.24 8.72 2pp3A1 VAL 298 HA -0.10 0.11 0.80 -0.75 4.13 4.19 2pp3A1 VAL 298 HB -0.15 0.07 0.06 -0.04 2.12 2.06 2pp3A1 VAL 298 HG13 -0.11 -0.03 -0.13 -0.04 0.97 0.65 2pp3A1 VAL 298 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.70 2pp3A1 GLN 299 H -0.09 0.40 0.09 -0.55 8.47 8.32 2pp3A1 GLN 299 HA -0.10 0.30 0.78 -0.75 4.36 4.58 2pp3A1 GLN 299 HB2 -0.12 -0.32 -0.19 -0.04 2.15 1.48 2pp3A1 GLN 299 HB3 -0.05 0.01 -0.05 -0.04 2.02 1.90 2pp3A1 GLN 299 HG2 -0.31 0.34 -0.24 -0.04 2.40 2.16 2pp3A1 GLN 299 HG3 -0.28 -0.04 -0.52 -0.04 2.39 1.51 2pp3A1 GLN 299 HE21 -0.51 -0.09 -0.22 -0.04 6.97 6.11 2pp3A1 GLN 299 HE22 -0.74 0.18 -0.21 -0.04 7.69 6.88 2pp3A1 PRO 300 HA 0.04 0.15 0.40 -0.51 4.44 4.52 2pp3A1 PRO 300 HB2 -0.65 -0.03 -0.13 -0.04 2.28 1.43 2pp3A1 PRO 300 HB3 -1.02 0.03 -0.05 -0.04 2.02 0.93 2pp3A1 PRO 300 HG2 -0.77 -0.01 -0.12 -0.04 2.03 1.08 2pp3A1 PRO 300 HG3 -0.89 0.11 -0.13 -0.04 2.03 1.07 2pp3A1 PRO 300 HD2 -0.21 0.21 -0.14 -0.04 3.68 3.50 2pp3A1 PRO 300 HD3 -0.28 0.10 -0.42 -0.04 3.65 3.00 2pp3A1 ASP 301 H 0.16 0.27 0.05 -0.55 8.40 8.32 2pp3A1 ASP 301 HA 0.35 0.18 0.75 -0.75 4.63 5.16 2pp3A1 ASP 301 HB2 0.34 0.07 0.00 -0.04 2.71 3.08 2pp3A1 ASP 301 HB3 0.24 0.05 0.20 -0.04 2.70 3.16 2pp3A1 ALA 302 H 0.93 0.24 -0.00 -0.55 8.40 9.02 2pp3A1 ALA 302 HA 0.44 0.10 0.26 -0.75 4.34 4.38 2pp3A1 ALA 302 HB3 -0.14 0.01 -0.09 -0.04 1.41 1.14 2pp3A1 PRO 303 HA 0.04 0.07 0.45 -0.51 4.44 4.48 2pp3A1 PRO 303 HB2 0.19 0.03 0.06 -0.04 2.28 2.52 2pp3A1 PRO 303 HB3 0.09 -0.05 0.24 -0.04 2.02 2.26 2pp3A1 PRO 303 HG2 0.17 0.00 0.04 -0.04 2.03 2.20 2pp3A1 PRO 303 HG3 -0.17 0.19 0.11 -0.04 2.03 2.13 2pp3A1 PRO 303 HD2 0.32 0.09 -0.03 -0.04 3.68 4.03 2pp3A1 PRO 303 HD3 -0.06 0.08 0.09 -0.04 3.65 3.72 2pp3A1 ARG 304 H 0.18 0.11 -0.37 -0.55 8.46 7.83 2pp3A1 ARG 304 HA 0.01 0.08 0.48 -0.75 4.34 4.14 2pp3A1 ARG 304 HB2 0.15 0.00 0.14 -0.04 1.90 2.15 2pp3A1 ARG 304 HB3 0.06 0.15 -0.01 -0.04 1.80 1.96 2pp3A1 ARG 304 HG2 -0.08 -0.02 0.03 -0.04 1.67 1.56 2pp3A1 ARG 304 HG3 -0.06 -0.12 -0.01 -0.04 1.67 1.44 2pp3A1 ARG 304 HD2 0.13 0.07 0.07 -0.04 3.22 3.45 2pp3A1 ARG 304 HD3 0.01 0.09 0.02 -0.04 3.22 3.30 2pp3A1 VAL 305 H 0.16 0.46 -0.10 -0.55 8.24 8.21 2pp3A1 VAL 305 HA 0.11 0.04 0.41 -0.75 4.13 3.93 2pp3A1 VAL 305 HB 0.10 -0.16 -0.11 -0.04 2.12 1.91 2pp3A1 VAL 305 HG13 0.10 0.03 -0.11 -0.04 0.97 0.94 2pp3A1 VAL 305 HG23 0.16 0.03 -0.22 -0.04 0.95 0.87 2pp3A1 GLY 306 H 0.12 0.30 -0.40 -0.55 8.43 7.90 2pp3A1 GLY 306 HA2 0.15 0.18 0.08 -0.51 4.01 3.91 2pp3A1 GLY 306 HA3 0.23 0.16 0.89 -0.51 4.01 4.78 2pp3A1 GLY 307 H 0.15 0.52 0.08 -0.55 8.43 8.64 2pp3A1 GLY 307 HA2 0.08 0.01 0.16 -0.51 4.01 3.76 2pp3A1 GLY 307 HA3 0.19 0.18 0.91 -0.51 4.01 4.79 2pp3A1 ILE 308 H 0.08 0.17 0.03 -0.55 8.25 7.98 2pp3A1 ILE 308 HA -0.13 0.08 0.42 -0.75 4.18 3.79 2pp3A1 ILE 308 HB -0.36 0.01 0.05 -0.04 1.89 1.55 2pp3A1 ILE 308 HG12 -0.34 0.04 -0.03 -0.04 1.49 1.12 2pp3A1 ILE 308 HG13 -0.16 -0.11 -0.01 -0.04 1.21 0.89 2pp3A1 ILE 308 HG23 -1.11 0.03 -0.18 -0.04 0.93 -0.37 2pp3A1 ILE 308 HD13 -0.16 0.03 0.02 -0.04 0.88 0.73 2pp3A1 SER 309 H 0.26 0.09 -0.13 -0.55 8.46 8.13 2pp3A1 SER 309 HA 0.18 0.10 0.28 -0.75 4.49 4.29 2pp3A1 SER 309 HB2 0.06 0.07 -0.01 -0.04 3.95 4.02 2pp3A1 SER 309 HB3 0.03 0.02 -0.07 -0.04 3.93 3.88 2pp3A1 PRO 310 HA -0.05 0.08 0.48 -0.51 4.44 4.44 2pp3A1 PRO 310 HB2 0.08 -0.04 -0.08 -0.04 2.28 2.21 2pp3A1 PRO 310 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 2pp3A1 PRO 310 HG2 0.13 0.11 -0.37 -0.04 2.03 1.86 2pp3A1 PRO 310 HG3 0.13 0.13 -0.30 -0.04 2.03 1.95 2pp3A1 PRO 310 HD2 0.14 -0.12 -0.64 -0.04 3.68 3.02 2pp3A1 PRO 310 HD3 -0.16 0.15 -0.14 -0.04 3.65 3.46 2pp3A1 PHE 311 H 0.18 0.36 -0.47 -0.55 8.34 7.85 2pp3A1 PHE 311 HA -0.04 -0.05 0.26 -0.75 4.62 4.05 2pp3A1 PHE 311 HB2 -0.01 0.12 0.07 -0.04 3.15 3.29 2pp3A1 PHE 311 HB3 -0.07 0.14 0.08 -0.04 3.06 3.17 2pp3A1 PHE 311 HD2 0.00 0.01 -0.36 -0.04 7.28 6.89 2pp3A1 PHE 311 HE2 -0.09 0.06 -0.30 -0.04 7.38 7.01 2pp3A1 PHE 311 HZ -0.15 0.08 -0.11 -0.04 7.32 7.10 2pp3A1 LEU 312 H 0.09 0.58 -0.21 -0.55 8.37 8.28 2pp3A1 LEU 312 HA 0.12 0.08 0.39 -0.75 4.35 4.19 2pp3A1 LEU 312 HB2 -0.00 0.11 0.10 -0.04 1.64 1.82 2pp3A1 LEU 312 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 2pp3A1 LEU 312 HG -0.22 0.11 -0.04 -0.04 1.64 1.45 2pp3A1 LEU 312 HD13 -0.38 -0.01 -0.06 -0.04 0.93 0.43 2pp3A1 LEU 312 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.72 2pp3A1 LYS 313 H 0.01 0.29 -0.28 -0.55 8.42 7.89 2pp3A1 LYS 313 HA -0.00 0.08 0.42 -0.75 4.32 4.06 2pp3A1 LYS 313 HB2 -0.11 0.09 0.14 -0.04 1.87 1.95 2pp3A1 LYS 313 HB3 -0.42 -0.04 0.03 -0.04 1.79 1.32 2pp3A1 LYS 313 HG2 -0.11 0.01 0.01 -0.04 1.46 1.33 2pp3A1 LYS 313 HG3 -0.12 0.16 0.09 -0.04 1.46 1.55 2pp3A1 LYS 313 HD2 -0.38 0.01 -0.00 -0.04 1.69 1.27 2pp3A1 LYS 313 HD3 -0.21 -0.01 -0.03 -0.04 1.68 1.39 2pp3A1 LYS 313 HE2 -0.29 -0.04 -0.02 -0.04 2.99 2.60 2pp3A1 LYS 313 HE3 -0.77 -0.02 0.02 -0.04 2.99 2.18 2pp3A1 ILE 314 H 0.06 0.43 -0.15 -0.55 8.25 8.04 2pp3A1 ILE 314 HA 0.08 -0.00 0.40 -0.75 4.18 3.90 2pp3A1 ILE 314 HB -0.42 0.12 0.08 -0.04 1.89 1.63 2pp3A1 ILE 314 HG12 -0.15 -0.04 0.04 -0.04 1.49 1.30 2pp3A1 ILE 314 HG13 0.16 0.17 0.04 -0.04 1.21 1.54 2pp3A1 ILE 314 HG23 -0.52 -0.01 -0.14 -0.04 0.93 0.21 2pp3A1 ILE 314 HD13 -0.42 -0.05 -0.19 -0.04 0.88 0.19 2pp3A1 MET 315 H -0.08 0.54 -0.23 -0.55 8.47 8.16 2pp3A1 MET 315 HA 0.01 0.00 0.34 -0.75 4.52 4.12 2pp3A1 MET 315 HB2 0.11 0.13 0.17 -0.04 2.15 2.52 2pp3A1 MET 315 HB3 0.25 0.05 -0.08 -0.04 2.03 2.22 2pp3A1 MET 315 HG2 0.13 0.00 -0.04 -0.04 2.63 2.69 2pp3A1 MET 315 HG3 -0.07 -0.07 -0.04 -0.04 2.56 2.33 2pp3A1 MET 315 HE3 0.30 0.02 -0.17 -0.04 2.10 2.21 2pp3A1 ASP 316 H 0.07 0.47 -0.16 -0.55 8.40 8.23 2pp3A1 ASP 316 HA 0.05 0.07 0.42 -0.75 4.63 4.41 2pp3A1 ASP 316 HB2 0.06 0.04 0.13 -0.04 2.71 2.90 2pp3A1 ASP 316 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 2pp3A1 LEU 317 H 0.12 0.44 -0.22 -0.55 8.37 8.16 2pp3A1 LEU 317 HA 0.14 0.03 0.44 -0.75 4.35 4.21 2pp3A1 LEU 317 HB2 0.22 -0.01 0.09 -0.04 1.64 1.90 2pp3A1 LEU 317 HB3 0.04 0.05 0.14 -0.04 1.64 1.83 2pp3A1 LEU 317 HG -0.10 0.04 -0.23 -0.04 1.64 1.30 2pp3A1 LEU 317 HD13 0.16 -0.00 0.00 -0.04 0.93 1.05 2pp3A1 LEU 317 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 2pp3A1 ALA 318 H 0.03 0.61 -0.06 -0.55 8.40 8.44 2pp3A1 ALA 318 HA 0.03 -0.01 0.32 -0.75 4.34 3.91 2pp3A1 ALA 318 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2pp3A1 ALA 319 H 0.14 0.58 -0.22 -0.55 8.40 8.36 2pp3A1 ALA 319 HA 0.02 0.10 0.44 -0.75 4.34 4.14 2pp3A1 ALA 319 HB3 -0.15 0.01 0.11 -0.04 1.41 1.34 2pp3A1 LYS 320 H 0.06 0.50 -0.14 -0.55 8.42 8.30 2pp3A1 LYS 320 HA -0.04 -0.01 0.42 -0.75 4.32 3.94 2pp3A1 LYS 320 HB2 0.03 0.00 0.17 -0.04 1.87 2.03 2pp3A1 LYS 320 HB3 0.12 0.14 0.18 -0.04 1.79 2.18 2pp3A1 LYS 320 HG2 -0.21 0.01 -0.10 -0.04 1.46 1.11 2pp3A1 LYS 320 HG3 -0.07 -0.03 0.10 -0.04 1.46 1.42 2pp3A1 LYS 320 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 2pp3A1 LYS 320 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2pp3A1 LYS 320 HE2 0.13 0.04 0.02 -0.04 2.99 3.14 2pp3A1 LYS 320 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 2pp3A1 HIS 321 H 0.19 0.36 -0.42 -0.55 8.41 7.99 2pp3A1 HIS 321 HA -0.01 0.10 0.74 -0.75 4.63 4.70 2pp3A1 HIS 321 HB2 -0.02 0.02 0.08 -0.04 3.26 3.31 2pp3A1 HIS 321 HB3 -0.02 -0.01 0.15 -0.04 3.20 3.28 2pp3A1 HIS 321 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.94 2pp3A1 HIS 321 HE1 0.00 -0.08 -0.06 -0.04 7.75 7.56 2pp3A1 GLY 322 H 0.01 0.51 -0.50 -0.55 8.43 7.91 2pp3A1 GLY 322 HA2 -0.02 0.03 0.33 -0.51 4.01 3.85 2pp3A1 GLY 322 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 2pp3A1 ARG 323 H 0.06 0.44 -0.15 -0.55 8.46 8.26 2pp3A1 ARG 323 HA -0.06 0.20 0.79 -0.75 4.34 4.52 2pp3A1 ARG 323 HB2 0.00 -0.16 -0.08 -0.04 1.90 1.62 2pp3A1 ARG 323 HB3 -0.07 0.02 -0.05 -0.04 1.80 1.66 2pp3A1 ARG 323 HG2 0.05 0.00 -0.10 -0.04 1.67 1.58 2pp3A1 ARG 323 HG3 -0.03 -0.15 -0.05 -0.04 1.67 1.39 2pp3A1 ARG 323 HD2 -0.04 0.04 0.10 -0.04 3.22 3.28 2pp3A1 ARG 323 HD3 0.00 0.12 -0.26 -0.04 3.22 3.03 2pp3A1 LYS 324 H -0.27 0.58 0.36 -0.55 8.42 8.53 2pp3A1 LYS 324 HA 0.05 0.14 0.67 -0.75 4.32 4.43 2pp3A1 LYS 324 HB2 -1.14 -0.00 0.09 -0.04 1.87 0.77 2pp3A1 LYS 324 HB3 -0.18 0.03 0.02 -0.04 1.79 1.62 2pp3A1 LYS 324 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 2pp3A1 LYS 324 HG3 -0.26 0.05 -0.01 -0.04 1.46 1.19 2pp3A1 LYS 324 HD2 -0.39 -0.02 -0.01 -0.04 1.69 1.23 2pp3A1 LYS 324 HD3 0.07 0.07 0.00 -0.04 1.68 1.79 2pp3A1 LYS 324 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 2pp3A1 LYS 324 HE3 -0.03 0.00 0.01 -0.04 2.99 2.92 2pp3A1 LEU 325 H -0.05 0.29 0.09 -0.55 8.37 8.15 2pp3A1 LEU 325 HA -0.19 0.21 1.03 -0.75 4.35 4.66 2pp3A1 LEU 325 HB2 -1.37 0.03 -0.06 -0.04 1.64 0.20 2pp3A1 LEU 325 HB3 -0.58 0.05 0.11 -0.04 1.64 1.18 2pp3A1 LEU 325 HG -0.14 -0.01 -0.17 -0.04 1.64 1.29 2pp3A1 LEU 325 HD13 -0.37 0.02 -0.06 -0.04 0.93 0.48 2pp3A1 LEU 325 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 2pp3A1 ALA 326 H -0.06 0.59 0.07 -0.55 8.40 8.45 2pp3A1 ALA 326 HA 0.23 0.33 0.76 -0.75 4.34 4.90 2pp3A1 ALA 326 HB3 -0.14 -0.03 -0.14 -0.04 1.41 1.07 2pp3A1 PRO 327 HA -0.06 0.18 0.41 -0.51 4.44 4.47 2pp3A1 PRO 327 HB2 -0.17 -0.05 -0.05 -0.04 2.28 1.97 2pp3A1 PRO 327 HB3 -0.62 -0.06 0.03 -0.04 2.02 1.33 2pp3A1 PRO 327 HG2 0.09 0.04 0.01 -0.04 2.03 2.13 2pp3A1 PRO 327 HG3 0.17 0.02 -0.02 -0.04 2.03 2.16 2pp3A1 PRO 327 HD2 0.12 0.33 0.21 -0.04 3.68 4.30 2pp3A1 PRO 327 HD3 0.06 0.14 -0.18 -0.04 3.65 3.62 2pp3A1 HIS 328 H 0.05 0.43 0.08 -0.55 8.41 8.43 2pp3A1 HIS 328 HA 0.16 0.12 0.76 -0.75 4.63 4.92 2pp3A1 HIS 328 HB2 0.08 0.03 -0.05 -0.04 3.26 3.27 2pp3A1 HIS 328 HB3 0.12 0.03 -0.01 -0.04 3.20 3.29 2pp3A1 HIS 328 HD2 0.16 0.02 -0.08 -0.04 6.97 7.02 2pp3A1 HIS 328 HE1 0.05 -0.02 -0.12 -0.04 7.75 7.62 2pp3A1 PHE 329 H 0.05 0.13 0.07 -0.55 8.34 8.04 2pp3A1 PHE 329 HA -0.20 0.01 0.22 -0.75 4.62 3.89 2pp3A1 PHE 329 HB2 -1.19 -0.01 -0.29 -0.04 3.15 1.63 2pp3A1 PHE 329 HB3 -0.29 0.20 -0.02 -0.04 3.06 2.91 2pp3A1 PHE 329 HD2 -1.18 0.06 -0.03 -0.04 7.28 6.09 2pp3A1 PHE 329 HE2 -1.13 0.01 -0.07 -0.04 7.38 6.15 2pp3A1 PHE 329 HZ -0.04 0.05 -0.09 -0.04 7.32 7.19 2pp3A1 ALA 330 H -1.20 0.09 0.09 -0.55 8.40 6.84 2pp3A1 ALA 330 HA -0.41 -0.01 0.33 -0.75 4.34 3.50 2pp3A1 ALA 330 HB3 -0.19 0.03 0.05 -0.04 1.41 1.26 2pp3A1 MET 331 H -0.19 0.10 -0.19 -0.55 8.47 7.64 2pp3A1 MET 331 HA 0.04 0.11 0.34 -0.75 4.52 4.25 2pp3A1 MET 331 HB2 0.02 0.05 -0.04 -0.04 2.15 2.14 2pp3A1 MET 331 HB3 0.00 0.30 0.06 -0.04 2.03 2.36 2pp3A1 MET 331 HG2 -0.13 -0.19 0.06 -0.04 2.63 2.34 2pp3A1 MET 331 HG3 -0.03 0.03 -0.12 -0.04 2.56 2.40 2pp3A1 MET 331 HE3 0.04 -0.00 0.02 -0.04 2.10 2.12 2pp3A1 GLU 332 H -0.13 -0.01 -0.37 -0.55 8.60 7.54 2pp3A1 GLU 332 HA -0.01 0.14 0.29 -0.75 4.29 3.95 2pp3A1 GLU 332 HB2 -0.10 -0.09 -0.06 -0.04 2.09 1.80 2pp3A1 GLU 332 HB3 -0.70 0.08 -0.07 -0.04 1.99 1.26 2pp3A1 GLU 332 HG2 -0.82 0.05 -0.10 -0.04 2.34 1.43 2pp3A1 GLU 332 HG3 -0.97 0.10 -0.06 -0.04 2.34 1.37 2pp3A1 VAL 333 H -0.20 0.29 -0.30 -0.55 8.24 7.48 2pp3A1 VAL 333 HA -0.01 0.20 0.83 -0.75 4.13 4.39 2pp3A1 VAL 333 HB -0.60 0.04 0.11 -0.04 2.12 1.63 2pp3A1 VAL 333 HG13 -0.29 -0.01 -0.09 -0.04 0.97 0.53 2pp3A1 VAL 333 HG23 -0.35 -0.01 -0.03 -0.04 0.95 0.52 2pp3A1 HIS 334 H -0.37 0.54 0.13 -0.55 8.41 8.16 2pp3A1 HIS 334 HA -0.22 -0.02 0.37 -0.75 4.63 4.01 2pp3A1 HIS 334 HB2 -0.02 0.07 -0.05 -0.04 3.26 3.21 2pp3A1 HIS 334 HB3 -0.00 0.04 0.00 -0.04 3.20 3.20 2pp3A1 HIS 334 HD2 -0.59 0.02 -0.08 -0.04 6.97 6.27 2pp3A1 HIS 334 HE1 0.17 0.05 -0.02 -0.04 7.75 7.91 2pp3A1 LEU 335 H -0.01 0.54 -0.30 -0.55 8.37 8.06 2pp3A1 LEU 335 HA -0.02 0.07 0.33 -0.75 4.35 3.97 2pp3A1 LEU 335 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.56 2pp3A1 LEU 335 HB3 -0.16 0.04 -0.01 -0.04 1.64 1.46 2pp3A1 LEU 335 HG -0.27 -0.01 -0.38 -0.04 1.64 0.94 2pp3A1 LEU 335 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.66 2pp3A1 LEU 335 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.59 2pp3A1 HIS 336 H -0.03 0.26 -0.28 -0.55 8.41 7.81 2pp3A1 HIS 336 HA -0.01 0.09 0.39 -0.75 4.63 4.35 2pp3A1 HIS 336 HB2 -0.07 0.14 0.07 -0.04 3.26 3.37 2pp3A1 HIS 336 HB3 -0.04 -0.05 -0.14 -0.04 3.20 2.92 2pp3A1 HIS 336 HD2 0.03 0.15 0.19 -0.04 6.97 7.29 2pp3A1 HIS 336 HE1 0.00 0.12 0.01 -0.04 7.75 7.84 2pp3A1 LEU 337 H -0.01 0.19 -0.18 -0.55 8.37 7.82 2pp3A1 LEU 337 HA -0.02 0.11 0.41 -0.75 4.35 4.09 2pp3A1 LEU 337 HB2 -0.20 -0.00 0.06 -0.04 1.64 1.46 2pp3A1 LEU 337 HB3 -0.14 0.02 -0.07 -0.04 1.64 1.41 2pp3A1 LEU 337 HG -0.22 0.06 -0.04 -0.04 1.64 1.40 2pp3A1 LEU 337 HD13 -0.87 -0.05 -0.16 -0.04 0.93 -0.19 2pp3A1 LEU 337 HD23 -0.26 0.01 -0.09 -0.04 0.89 0.51 2pp3A1 SER 338 H 0.04 0.70 -0.09 -0.55 8.46 8.57 2pp3A1 SER 338 HA 0.11 0.02 0.37 -0.75 4.49 4.23 2pp3A1 SER 338 HB2 0.03 0.06 0.03 -0.04 3.95 4.04 2pp3A1 SER 338 HB3 0.05 0.02 -0.11 -0.04 3.93 3.85 2pp3A1 ALA 339 H 0.03 0.31 -0.40 -0.55 8.40 7.79 2pp3A1 ALA 339 HA 0.02 0.05 0.37 -0.75 4.34 4.02 2pp3A1 ALA 339 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 2pp3A1 ALA 340 H 0.09 0.20 -0.60 -0.55 8.40 7.55 2pp3A1 ALA 340 HA 0.13 0.13 0.73 -0.75 4.34 4.58 2pp3A1 ALA 340 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 2pp3A1 TYR 341 H 0.23 0.31 -0.35 -0.55 8.29 7.93 2pp3A1 TYR 341 HA 0.04 0.02 0.51 -0.75 4.56 4.37 2pp3A1 TYR 341 HB2 0.06 -0.10 0.11 -0.04 3.06 3.09 2pp3A1 TYR 341 HB3 0.02 0.18 0.10 -0.04 2.98 3.24 2pp3A1 TYR 341 HD2 0.01 0.20 -0.04 -0.04 7.15 7.28 2pp3A1 TYR 341 HE2 -0.03 0.09 0.03 -0.04 6.85 6.90 2pp3A1 PRO 342 HA -0.93 0.07 0.40 -0.51 4.44 3.46 2pp3A1 PRO 342 HB2 -0.50 -0.02 0.08 -0.04 2.28 1.80 2pp3A1 PRO 342 HB3 -0.37 -0.01 0.07 -0.04 2.02 1.67 2pp3A1 PRO 342 HG2 -0.36 -0.02 0.08 -0.04 2.03 1.69 2pp3A1 PRO 342 HG3 -0.25 0.08 0.08 -0.04 2.03 1.90 2pp3A1 PRO 342 HD2 -1.61 0.03 0.19 -0.04 3.68 2.26 2pp3A1 PRO 342 HD3 -0.31 0.18 0.26 -0.04 3.65 3.74 2pp3A1 LEU 343 H -0.54 0.05 -0.08 -0.55 8.37 7.25 2pp3A1 LEU 343 HA -0.08 0.11 0.72 -0.75 4.35 4.34 2pp3A1 LEU 343 HB2 0.24 -0.03 -0.05 -0.04 1.64 1.76 2pp3A1 LEU 343 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 2pp3A1 LEU 343 HG -0.22 -0.07 -0.01 -0.04 1.64 1.30 2pp3A1 LEU 343 HD13 0.01 0.08 -0.18 -0.04 0.93 0.80 2pp3A1 LEU 343 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.61 2pp3A1 GLU 344 H 0.01 0.06 0.13 -0.55 8.60 8.25 2pp3A1 GLU 344 HA -0.01 0.13 0.40 -0.75 4.29 4.05 2pp3A1 GLU 344 HB2 -0.03 -0.03 0.18 -0.04 2.09 2.17 2pp3A1 GLU 344 HB3 -0.00 -0.04 0.17 -0.04 1.99 2.08 2pp3A1 GLU 344 HG2 -0.12 -0.06 0.05 -0.04 2.34 2.17 2pp3A1 GLU 344 HG3 -0.20 0.12 -0.01 -0.04 2.34 2.21 2pp3A1 PRO 345 HA 0.19 0.16 0.82 -0.51 4.44 5.10 2pp3A1 PRO 345 HB2 0.09 -0.06 0.11 -0.04 2.28 2.37 2pp3A1 PRO 345 HB3 0.06 -0.03 0.14 -0.04 2.02 2.15 2pp3A1 PRO 345 HG2 -0.00 -0.13 -0.11 -0.04 2.03 1.75 2pp3A1 PRO 345 HG3 0.08 0.30 0.05 -0.04 2.03 2.42 2pp3A1 PRO 345 HD2 -0.03 -0.04 0.22 -0.04 3.68 3.79 2pp3A1 PRO 345 HD3 0.10 0.54 0.27 -0.04 3.65 4.51 2pp3A1 TRP 346 H 0.36 0.46 0.36 -0.55 7.97 8.61 2pp3A1 TRP 346 HA 0.16 0.25 0.80 -0.75 4.62 5.08 2pp3A1 TRP 346 HB2 0.44 -0.03 0.00 -0.04 3.23 3.60 2pp3A1 TRP 346 HB3 0.54 -0.09 -0.20 -0.04 3.23 3.44 2pp3A1 TRP 346 HD1 0.56 0.02 -0.23 -0.04 7.22 7.52 2pp3A1 TRP 346 HE1 0.17 0.03 -0.10 -0.04 10.20 10.26 2pp3A1 TRP 346 HE3 0.27 -0.04 -0.34 -0.04 7.59 7.43 2pp3A1 TRP 346 HZ2 -0.09 0.04 -0.03 -0.04 7.44 7.31 2pp3A1 TRP 346 HZ3 0.01 -0.01 -0.61 -0.04 7.13 6.48 2pp3A1 TRP 346 HH2 -0.17 0.27 -0.06 -0.04 7.19 7.18 2pp3A1 LEU 347 H 0.35 0.68 0.27 -0.55 8.37 9.12 2pp3A1 LEU 347 HA 0.17 0.14 0.86 -0.75 4.35 4.77 2pp3A1 LEU 347 HB2 0.06 0.05 -0.13 -0.04 1.64 1.58 2pp3A1 LEU 347 HB3 0.07 0.07 0.01 -0.04 1.64 1.74 2pp3A1 LEU 347 HG 0.05 0.02 -0.28 -0.04 1.64 1.39 2pp3A1 LEU 347 HD13 0.09 -0.02 -0.15 -0.04 0.93 0.81 2pp3A1 LEU 347 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 2pp3A1 GLU 348 H 0.06 0.22 0.07 -0.55 8.60 8.40 2pp3A1 GLU 348 HA -0.94 0.23 0.78 -0.75 4.29 3.60 2pp3A1 GLU 348 HB2 0.08 0.15 -0.04 -0.04 2.09 2.24 2pp3A1 GLU 348 HB3 0.08 -0.08 0.12 -0.04 1.99 2.07 2pp3A1 GLU 348 HG2 0.13 -0.12 -0.33 -0.04 2.34 1.98 2pp3A1 GLU 348 HG3 -0.34 0.07 -0.08 -0.04 2.34 1.95 2pp3A1 HIS 349 H -0.37 0.66 0.36 -0.55 8.41 8.51 2pp3A1 HIS 349 HA -0.06 0.16 1.08 -0.75 4.63 5.05 2pp3A1 HIS 349 HB2 -0.07 0.09 -0.15 -0.04 3.26 3.09 2pp3A1 HIS 349 HB3 -0.15 0.08 -0.05 -0.04 3.20 3.03 2pp3A1 HIS 349 HD2 0.02 0.04 -0.11 -0.04 6.97 6.87 2pp3A1 HIS 349 HE1 0.01 -0.03 -0.20 -0.04 7.75 7.49 2pp3A1 PHE 350 H -0.43 0.45 0.26 -0.55 8.34 8.06 2pp3A1 PHE 350 HA -0.51 0.07 0.74 -0.75 4.62 4.16 2pp3A1 PHE 350 HB2 -0.43 -0.02 0.04 -0.04 3.15 2.69 2pp3A1 PHE 350 HB3 -0.83 -0.13 0.08 -0.04 3.06 2.14 2pp3A1 PHE 350 HD2 -1.28 0.01 -0.16 -0.04 7.28 5.81 2pp3A1 PHE 350 HE2 -0.28 0.03 -0.10 -0.04 7.38 6.99 2pp3A1 PHE 350 HZ -0.01 0.04 -0.11 -0.04 7.32 7.20 2pp3A1 GLU 351 H -0.03 0.21 0.15 -0.55 8.60 8.37 2pp3A1 GLU 351 HA 0.00 0.23 0.80 -0.75 4.29 4.57 2pp3A1 GLU 351 HB2 0.18 0.08 0.13 -0.04 2.09 2.43 2pp3A1 GLU 351 HB3 0.21 0.05 0.02 -0.04 1.99 2.23 2pp3A1 GLU 351 HG2 0.35 0.02 -0.28 -0.04 2.34 2.39 2pp3A1 GLU 351 HG3 0.22 0.10 -0.04 -0.04 2.34 2.57 2pp3A1 TRP 352 H 0.22 -0.06 -0.11 -0.55 7.97 7.48 2pp3A1 TRP 352 HA 0.04 0.15 0.30 -0.75 4.62 4.36 2pp3A1 TRP 352 HB2 0.06 -0.10 0.00 -0.04 3.23 3.15 2pp3A1 TRP 352 HB3 0.01 0.10 -0.08 -0.04 3.23 3.22 2pp3A1 TRP 352 HD1 0.14 -0.03 0.00 -0.04 7.22 7.29 2pp3A1 TRP 352 HE1 0.21 0.09 0.04 -0.04 10.20 10.49 2pp3A1 TRP 352 HE3 -0.01 -0.01 -0.08 -0.04 7.59 7.45 2pp3A1 TRP 352 HZ2 0.03 0.05 -0.00 -0.04 7.44 7.48 2pp3A1 TRP 352 HZ3 -0.38 -0.01 -0.06 -0.04 7.13 6.63 2pp3A1 TRP 352 HH2 -0.17 -0.01 -0.05 -0.04 7.19 6.92 2pp3A1 LEU 353 H 0.06 0.02 -0.29 -0.55 8.37 7.62 2pp3A1 LEU 353 HA -0.03 0.22 0.62 -0.75 4.35 4.40 2pp3A1 LEU 353 HB2 -0.07 0.00 -0.07 -0.04 1.64 1.46 2pp3A1 LEU 353 HB3 -0.17 0.04 0.03 -0.04 1.64 1.49 2pp3A1 LEU 353 HG -0.29 -0.10 -0.07 -0.04 1.64 1.14 2pp3A1 LEU 353 HD13 -0.34 -0.02 -0.05 -0.04 0.93 0.49 2pp3A1 LEU 353 HD23 -0.03 0.03 -0.19 -0.04 0.89 0.66 2pp3A1 ASN 354 H 0.09 0.26 -0.32 -0.55 8.53 8.01 2pp3A1 ASN 354 HA 0.14 -0.00 0.31 -0.75 4.76 4.46 2pp3A1 ASN 354 HB2 0.13 0.13 0.10 -0.04 2.88 3.19 2pp3A1 ASN 354 HB3 0.12 0.03 -0.02 -0.04 2.79 2.89 2pp3A1 ASN 354 HD21 0.18 -0.06 0.09 -0.04 7.03 7.20 2pp3A1 ASN 354 HD22 0.15 0.05 0.07 -0.04 7.74 7.97 2pp3A1 PRO 355 HA 0.01 0.16 0.49 -0.51 4.44 4.60 2pp3A1 PRO 355 HB2 0.07 -0.02 -0.01 -0.04 2.28 2.28 2pp3A1 PRO 355 HB3 0.10 0.02 0.07 -0.04 2.02 2.16 2pp3A1 PRO 355 HG2 0.35 0.04 -0.06 -0.04 2.03 2.32 2pp3A1 PRO 355 HG3 0.32 0.04 0.01 -0.04 2.03 2.35 2pp3A1 PRO 355 HD2 0.12 0.06 -0.36 -0.04 3.68 3.47 2pp3A1 PRO 355 HD3 0.14 0.10 0.01 -0.04 3.65 3.86 2pp3A1 LEU 356 H -0.24 0.58 -0.39 -0.55 8.37 7.77 2pp3A1 LEU 356 HA -0.23 -0.02 0.48 -0.75 4.35 3.83 2pp3A1 LEU 356 HB2 -1.49 0.12 0.03 -0.04 1.64 0.26 2pp3A1 LEU 356 HB3 -0.83 -0.08 0.02 -0.04 1.64 0.71 2pp3A1 LEU 356 HG -0.15 0.05 -0.01 -0.04 1.64 1.48 2pp3A1 LEU 356 HD13 -0.41 -0.03 -0.06 -0.04 0.93 0.39 2pp3A1 LEU 356 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 2pp3A1 PHE 357 H -0.19 0.47 -0.15 -0.55 8.34 7.92 2pp3A1 PHE 357 HA 0.06 0.23 1.07 -0.75 4.62 5.22 2pp3A1 PHE 357 HB2 0.14 0.23 0.04 -0.04 3.15 3.52 2pp3A1 PHE 357 HB3 0.28 -0.16 0.14 -0.04 3.06 3.29 2pp3A1 PHE 357 HD2 -0.10 0.08 -0.23 -0.04 7.28 6.98 2pp3A1 PHE 357 HE2 -0.26 -0.07 -0.18 -0.04 7.38 6.82 2pp3A1 PHE 357 HZ -0.74 -0.06 -0.15 -0.04 7.32 6.33 2pp3A1 ASN 358 H 0.26 0.31 0.22 -0.55 8.53 8.78 2pp3A1 ASN 358 HA 0.09 0.12 0.64 -0.75 4.76 4.86 2pp3A1 ASN 358 HB2 0.11 -0.04 0.07 -0.04 2.88 2.98 2pp3A1 ASN 358 HB3 0.07 0.01 0.04 -0.04 2.79 2.87 2pp3A1 ASN 358 HD21 0.06 0.13 -0.15 -0.04 7.03 7.03 2pp3A1 ASN 358 HD22 0.09 -0.06 -0.16 -0.04 7.74 7.57 2pp3A1 GLU 359 H 0.28 -0.04 0.05 -0.55 8.60 8.34 2pp3A1 GLU 359 HA 0.10 0.18 0.82 -0.75 4.29 4.63 2pp3A1 GLU 359 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 2pp3A1 GLU 359 HB3 -0.03 0.07 0.06 -0.04 1.99 2.05 2pp3A1 GLU 359 HG2 -0.05 0.07 -0.00 -0.04 2.34 2.32 2pp3A1 GLU 359 HG3 0.03 0.03 -0.10 -0.04 2.34 2.25 2pp3A1 GLN 360 H 0.10 0.19 0.17 -0.55 8.47 8.39 2pp3A1 GLN 360 HA 0.26 0.13 0.91 -0.75 4.36 4.91 2pp3A1 GLN 360 HB2 0.10 0.00 0.04 -0.04 2.15 2.25 2pp3A1 GLN 360 HB3 0.14 0.04 0.05 -0.04 2.02 2.20 2pp3A1 GLN 360 HG2 0.12 0.03 -0.21 -0.04 2.40 2.29 2pp3A1 GLN 360 HG3 0.11 -0.01 -0.06 -0.04 2.39 2.39 2pp3A1 GLN 360 HE21 0.16 0.33 -0.07 -0.04 6.97 7.34 2pp3A1 GLN 360 HE22 0.14 0.02 -0.37 -0.04 7.69 7.43 2pp3A1 LEU 361 H 0.22 0.06 0.11 -0.55 8.37 8.21 2pp3A1 LEU 361 HA 0.11 0.13 0.61 -0.75 4.35 4.44 2pp3A1 LEU 361 HB2 0.17 -0.08 0.03 -0.04 1.64 1.72 2pp3A1 LEU 361 HB3 0.14 0.11 -0.06 -0.04 1.64 1.78 2pp3A1 LEU 361 HG 0.45 -0.05 -0.06 -0.04 1.64 1.93 2pp3A1 LEU 361 HD13 0.16 -0.01 -0.15 -0.04 0.93 0.88 2pp3A1 LEU 361 HD23 0.11 0.06 -0.01 -0.04 0.89 1.02 2pp3A1 GLU 362 H 0.13 0.21 0.17 -0.55 8.60 8.56 2pp3A1 GLU 362 HA 0.09 0.13 0.68 -0.75 4.29 4.43 2pp3A1 GLU 362 HB2 0.04 0.02 0.05 -0.04 2.09 2.16 2pp3A1 GLU 362 HB3 0.15 -0.02 0.18 -0.04 1.99 2.25 2pp3A1 GLU 362 HG2 0.11 0.00 -0.49 -0.04 2.34 1.92 2pp3A1 GLU 362 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.22 2pp3A1 LEU 363 H 0.10 0.22 0.17 -0.55 8.37 8.31 2pp3A1 LEU 363 HA 0.17 0.24 0.94 -0.75 4.35 4.95 2pp3A1 LEU 363 HB2 0.05 -0.11 -0.08 -0.04 1.64 1.46 2pp3A1 LEU 363 HB3 0.04 0.01 0.15 -0.04 1.64 1.79 2pp3A1 LEU 363 HG 0.05 0.12 -0.43 -0.04 1.64 1.35 2pp3A1 LEU 363 HD13 0.04 0.04 -0.30 -0.04 0.93 0.67 2pp3A1 LEU 363 HD23 -0.12 -0.04 -0.24 -0.04 0.89 0.46 2pp3A1 ARG 364 H 0.34 0.76 0.26 -0.55 8.46 9.27 2pp3A1 ARG 364 HA 0.11 0.14 0.77 -0.75 4.34 4.61 2pp3A1 ARG 364 HB2 0.02 0.05 -0.23 -0.04 1.90 1.70 2pp3A1 ARG 364 HB3 0.06 -0.02 -0.10 -0.04 1.80 1.71 2pp3A1 ARG 364 HG2 0.07 0.03 -0.27 -0.04 1.67 1.46 2pp3A1 ARG 364 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 2pp3A1 ARG 364 HD2 -0.10 -0.01 -0.04 -0.04 3.22 3.02 2pp3A1 ARG 364 HD3 -0.12 -0.01 -0.05 -0.04 3.22 3.00 2pp3A1 ASP 365 H 0.11 0.16 0.16 -0.55 8.40 8.28 2pp3A1 ASP 365 HA 0.10 0.05 0.35 -0.75 4.63 4.38 2pp3A1 ASP 365 HB2 0.14 -0.06 -0.10 -0.04 2.71 2.64 2pp3A1 ASP 365 HB3 0.27 0.13 0.00 -0.04 2.70 3.06 2pp3A1 GLY 366 H 0.11 0.38 -0.19 -0.55 8.43 8.19 2pp3A1 GLY 366 HA2 0.09 0.05 -0.14 -0.51 4.01 3.49 2pp3A1 GLY 366 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 2pp3A1 ARG 367 H 0.12 0.50 -0.39 -0.55 8.46 8.13 2pp3A1 ARG 367 HA -0.11 0.17 0.91 -0.75 4.34 4.55 2pp3A1 ARG 367 HB2 -0.32 0.04 -0.15 -0.04 1.90 1.43 2pp3A1 ARG 367 HB3 -0.48 -0.10 -0.27 -0.04 1.80 0.92 2pp3A1 ARG 367 HG2 -0.23 -0.02 -0.35 -0.04 1.67 1.03 2pp3A1 ARG 367 HG3 -0.08 0.16 -0.39 -0.04 1.67 1.32 2pp3A1 ARG 367 HD2 -0.15 0.02 -0.10 -0.04 3.22 2.96 2pp3A1 ARG 367 HD3 -0.24 -0.02 -0.14 -0.04 3.22 2.79 2pp3A1 MET 368 H -0.17 0.60 0.22 -0.55 8.47 8.57 2pp3A1 MET 368 HA 0.10 0.24 0.90 -0.75 4.52 5.02 2pp3A1 MET 368 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.08 2pp3A1 MET 368 HB3 -0.04 -0.04 0.05 -0.04 2.03 1.96 2pp3A1 MET 368 HG2 0.06 -0.11 -0.13 -0.04 2.63 2.41 2pp3A1 MET 368 HG3 0.07 0.09 -0.13 -0.04 2.56 2.55 2pp3A1 MET 368 HE3 0.15 -0.03 -0.16 -0.04 2.10 2.01 2pp3A1 TRP 369 H 0.37 0.58 0.29 -0.55 7.97 8.67 2pp3A1 TRP 369 HA -0.02 0.18 0.96 -0.75 4.62 4.99 2pp3A1 TRP 369 HB2 -0.01 -0.09 0.10 -0.04 3.23 3.19 2pp3A1 TRP 369 HB3 -0.01 0.09 0.02 -0.04 3.23 3.29 2pp3A1 TRP 369 HD1 -0.00 0.15 -0.04 -0.04 7.22 7.29 2pp3A1 TRP 369 HE1 -0.01 0.26 -0.06 -0.04 10.20 10.35 2pp3A1 TRP 369 HE3 -0.01 0.08 -0.04 -0.04 7.59 7.58 2pp3A1 TRP 369 HZ2 -0.01 0.04 -0.10 -0.04 7.44 7.33 2pp3A1 TRP 369 HZ3 -0.01 -0.02 -0.07 -0.04 7.13 6.99 2pp3A1 TRP 369 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 2pp3A1 ILE 370 H 0.09 0.57 0.29 -0.55 8.25 8.65 2pp3A1 ILE 370 HA -0.03 -0.01 0.64 -0.75 4.18 4.03 2pp3A1 ILE 370 HB 0.04 0.07 0.18 -0.04 1.89 2.14 2pp3A1 ILE 370 HG12 -0.16 -0.09 -0.15 -0.04 1.49 1.05 2pp3A1 ILE 370 HG13 -0.08 0.01 -0.14 -0.04 1.21 0.96 2pp3A1 ILE 370 HG23 0.04 0.05 -0.08 -0.04 0.93 0.90 2pp3A1 ILE 370 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 2pp3A1 SER 371 H 0.01 0.08 0.17 -0.55 8.46 8.18 2pp3A1 SER 371 HA 0.05 0.11 0.46 -0.75 4.49 4.37 2pp3A1 SER 371 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 2pp3A1 SER 371 HB3 -0.02 0.05 0.14 -0.04 3.93 4.07 2pp3A1 ASP 372 H 0.02 0.10 0.15 -0.55 8.40 8.11 2pp3A1 ASP 372 HA 0.07 0.23 0.67 -0.75 4.63 4.85 2pp3A1 ASP 372 HB2 0.06 0.04 0.13 -0.04 2.71 2.90 2pp3A1 ASP 372 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 2pp3A1 ARG 373 H -0.01 -0.06 -0.29 -0.55 8.46 7.54 2pp3A1 ARG 373 HA -0.12 0.04 0.38 -0.75 4.34 3.89 2pp3A1 ARG 373 HB2 -0.11 0.02 0.02 -0.04 1.90 1.79 2pp3A1 ARG 373 HB3 -0.10 -0.01 -0.02 -0.04 1.80 1.64 2pp3A1 ARG 373 HG2 -0.09 0.02 -0.00 -0.04 1.67 1.55 2pp3A1 ARG 373 HG3 -0.07 -0.09 0.04 -0.04 1.67 1.50 2pp3A1 ARG 373 HD2 -0.10 -0.02 -0.05 -0.04 3.22 3.01 2pp3A1 ARG 373 HD3 -0.08 -0.03 -0.00 -0.04 3.22 3.08 2pp3A1 HIS 374 H -0.13 0.05 0.05 -0.55 8.41 7.84 2pp3A1 HIS 374 HA 0.00 0.15 -0.01 -0.75 4.63 4.03 2pp3A1 HIS 374 HB2 0.03 -0.07 0.03 -0.04 3.26 3.21 2pp3A1 HIS 374 HB3 0.03 0.02 -0.07 -0.04 3.20 3.13 2pp3A1 HIS 374 HD2 0.02 0.15 -0.39 -0.04 6.97 6.70 2pp3A1 HIS 374 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 2pp3A1 GLY 375 H 0.05 0.86 0.21 -0.55 8.43 9.00 2pp3A1 GLY 375 HA2 -0.02 0.05 0.44 -0.51 4.01 3.96 2pp3A1 GLY 375 HA3 0.03 0.05 0.61 -0.51 4.01 4.20 2pp3A1 LEU 376 H 0.02 0.13 0.31 -0.55 8.37 8.28 2pp3A1 LEU 376 HA -0.15 0.06 0.53 -0.75 4.35 4.03 2pp3A1 LEU 376 HB2 0.15 -0.02 0.17 -0.04 1.64 1.90 2pp3A1 LEU 376 HB3 0.31 0.04 0.04 -0.04 1.64 1.98 2pp3A1 LEU 376 HG 0.03 -0.05 0.17 -0.04 1.64 1.76 2pp3A1 LEU 376 HD13 0.08 0.01 0.06 -0.04 0.93 1.04 2pp3A1 LEU 376 HD23 -0.02 0.01 0.08 -0.04 0.89 0.92 2pp3A1 GLY 377 H 0.00 0.20 -0.12 -0.55 8.43 7.97 2pp3A1 GLY 377 HA2 -0.11 0.05 0.06 -0.51 4.01 3.50 2pp3A1 GLY 377 HA3 -0.26 0.12 0.38 -0.51 4.01 3.74 2pp3A1 PHE 378 H 0.06 0.11 -0.03 -0.55 8.34 7.92 2pp3A1 PHE 378 HA -0.02 0.16 0.88 -0.75 4.62 4.89 2pp3A1 PHE 378 HB2 -0.33 -0.05 -0.12 -0.04 3.15 2.61 2pp3A1 PHE 378 HB3 -0.46 -0.00 -0.08 -0.04 3.06 2.48 2pp3A1 PHE 378 HD2 -0.14 -0.07 -0.16 -0.04 7.28 6.88 2pp3A1 PHE 378 HE2 -0.02 0.12 -0.07 -0.04 7.38 7.37 2pp3A1 PHE 378 HZ -0.04 -0.06 -0.09 -0.04 7.32 7.09 2pp3A1 THR 379 H 0.25 0.14 0.20 -0.55 8.28 8.32 2pp3A1 THR 379 HA 0.18 0.18 0.81 -0.75 4.39 4.80 2pp3A1 THR 379 HB 0.11 0.08 0.04 -0.04 4.32 4.51 2pp3A1 THR 379 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 2pp3A1 LEU 380 H 0.18 0.13 0.10 -0.55 8.37 8.23 2pp3A1 LEU 380 HA 0.18 0.20 0.58 -0.75 4.35 4.56 2pp3A1 LEU 380 HB2 0.10 -0.02 0.08 -0.04 1.64 1.76 2pp3A1 LEU 380 HB3 0.05 0.07 0.02 -0.04 1.64 1.75 2pp3A1 LEU 380 HG 0.19 -0.06 0.02 -0.04 1.64 1.74 2pp3A1 LEU 380 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 2pp3A1 LEU 380 HD23 0.16 0.00 -0.09 -0.04 0.89 0.93 2pp3A1 SER 381 H -0.03 0.74 0.28 -0.55 8.46 8.91 2pp3A1 SER 381 HA 0.01 0.13 0.50 -0.75 4.49 4.38 2pp3A1 SER 381 HB2 -0.06 -0.04 0.02 -0.04 3.95 3.83 2pp3A1 SER 381 HB3 -0.03 0.09 -0.49 -0.04 3.93 3.46 2pp3A1 GLU 382 H -0.06 0.22 0.15 -0.55 8.60 8.36 2pp3A1 GLU 382 HA -0.05 0.13 0.46 -0.75 4.29 4.07 2pp3A1 GLU 382 HB2 -0.05 0.06 0.11 -0.04 2.09 2.18 2pp3A1 GLU 382 HB3 -0.09 0.00 0.12 -0.04 1.99 1.98 2pp3A1 GLU 382 HG2 -0.06 0.04 -0.00 -0.04 2.34 2.27 2pp3A1 GLU 382 HG3 -0.10 -0.01 -0.15 -0.04 2.34 2.04 2pp3A1 GLN 383 H -0.20 0.12 -0.13 -0.55 8.47 7.71 2pp3A1 GLN 383 HA -0.49 0.09 0.41 -0.75 4.36 3.62 2pp3A1 GLN 383 HB2 -0.40 -0.01 0.10 -0.04 2.15 1.79 2pp3A1 GLN 383 HB3 -0.47 0.25 0.03 -0.04 2.02 1.78 2pp3A1 GLN 383 HG2 -1.06 0.02 -0.02 -0.04 2.40 1.30 2pp3A1 GLN 383 HG3 -2.52 -0.01 -0.14 -0.04 2.39 -0.32 2pp3A1 GLN 383 HE21 -0.73 0.03 -0.01 -0.04 6.97 6.22 2pp3A1 GLN 383 HE22 -3.04 -0.00 0.00 -0.04 7.69 4.61 2pp3A1 ALA 384 H -0.18 0.13 -0.43 -0.55 8.40 7.38 2pp3A1 ALA 384 HA 0.05 0.04 0.33 -0.75 4.34 4.00 2pp3A1 ALA 384 HB3 -0.08 0.07 0.09 -0.04 1.41 1.45 2pp3A1 ARG 385 H -0.08 0.23 -0.40 -0.55 8.46 7.66 2pp3A1 ARG 385 HA 0.01 0.04 0.43 -0.75 4.34 4.07 2pp3A1 ARG 385 HB2 -0.04 0.13 0.13 -0.04 1.90 2.08 2pp3A1 ARG 385 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 2pp3A1 ARG 385 HG2 -0.01 0.13 0.01 -0.04 1.67 1.76 2pp3A1 ARG 385 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 2pp3A1 ARG 385 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 2pp3A1 ARG 385 HD3 0.03 -0.04 -0.16 -0.04 3.22 3.02 2pp3A1 ARG 386 H -0.15 0.41 -0.09 -0.55 8.46 8.07 2pp3A1 ARG 386 HA -0.04 0.05 0.42 -0.75 4.34 4.01 2pp3A1 ARG 386 HB2 -0.39 0.04 0.18 -0.04 1.90 1.69 2pp3A1 ARG 386 HB3 -0.17 -0.03 0.03 -0.04 1.80 1.60 2pp3A1 ARG 386 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.57 2pp3A1 ARG 386 HG3 -0.15 0.10 0.02 -0.04 1.67 1.61 2pp3A1 ARG 386 HD2 -0.12 0.01 0.01 -0.04 3.22 3.08 2pp3A1 ARG 386 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.05 2pp3A1 TRP 387 H 0.02 0.40 -0.32 -0.55 7.97 7.52 2pp3A1 TRP 387 HA 0.00 0.11 0.63 -0.75 4.62 4.61 2pp3A1 TRP 387 HB2 -0.05 0.02 0.06 -0.04 3.23 3.21 2pp3A1 TRP 387 HB3 -0.01 -0.04 0.16 -0.04 3.23 3.29 2pp3A1 TRP 387 HD1 -0.01 0.04 -0.03 -0.04 7.22 7.18 2pp3A1 TRP 387 HE1 -0.02 -0.05 0.01 -0.04 10.20 10.10 2pp3A1 TRP 387 HE3 -0.10 -0.05 -0.17 -0.04 7.59 7.23 2pp3A1 TRP 387 HZ2 -0.03 -0.02 0.02 -0.04 7.44 7.36 2pp3A1 TRP 387 HZ3 -0.10 -0.07 -0.18 -0.04 7.13 6.74 2pp3A1 TRP 387 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.08 2pp3A1 THR 388 H 0.11 0.36 -0.56 -0.55 8.28 7.64 2pp3A1 THR 388 HA 0.06 -0.10 0.59 -0.75 4.39 4.18 2pp3A1 THR 388 HB 0.04 0.24 0.15 -0.04 4.32 4.71 2pp3A1 THR 388 HG23 0.01 -0.06 -0.19 -0.04 1.22 0.93 2pp3A1 GLN 389 H 0.03 0.64 0.57 -0.55 8.47 9.15 2pp3A1 GLN 389 HA 0.05 0.23 0.98 -0.75 4.36 4.87 2pp3A1 GLN 389 HB2 0.19 -0.01 0.15 -0.04 2.15 2.43 2pp3A1 GLN 389 HB3 0.07 -0.07 0.05 -0.04 2.02 2.03 2pp3A1 GLN 389 HG2 0.07 0.04 -0.00 -0.04 2.40 2.47 2pp3A1 GLN 389 HG3 0.19 0.12 -0.12 -0.04 2.39 2.54 2pp3A1 GLN 389 HE21 -0.33 -0.08 -0.03 -0.04 6.97 6.49 2pp3A1 GLN 389 HE22 0.06 0.10 -0.00 -0.04 7.69 7.81 2pp3A1 LEU 390 H -0.12 0.30 0.38 -0.55 8.37 8.39 2pp3A1 LEU 390 HA -0.03 0.22 0.87 -0.75 4.35 4.65 2pp3A1 LEU 390 HB2 -0.72 -0.12 0.09 -0.04 1.64 0.84 2pp3A1 LEU 390 HB3 -0.14 0.05 0.06 -0.04 1.64 1.57 2pp3A1 LEU 390 HG -0.06 -0.07 -0.27 -0.04 1.64 1.20 2pp3A1 LEU 390 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2pp3A1 LEU 390 HD23 0.03 0.08 0.04 -0.04 0.89 0.99 2pp3A1 THR 391 H 0.06 0.35 0.25 -0.55 8.28 8.39 2pp3A1 THR 391 HA 0.14 0.28 0.86 -0.75 4.39 4.91 2pp3A1 THR 391 HB 0.03 0.00 -0.21 -0.04 4.32 4.10 2pp3A1 THR 391 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 2pp3A1 CYS 392 H 0.09 0.55 0.42 -0.55 8.50 9.02 2pp3A1 CYS 392 HA -0.06 0.10 0.60 -0.75 4.58 4.46 2pp3A1 CYS 392 HB2 -0.28 0.05 0.14 -0.04 2.97 2.83 2pp3A1 CYS 392 HB3 0.02 0.09 -0.00 -0.04 2.97 3.03 2pp3A1 GLU 393 H -0.34 0.23 0.25 -0.55 8.60 8.19 2pp3A1 GLU 393 HA -0.33 0.31 1.19 -0.75 4.29 4.72 2pp3A1 GLU 393 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 2pp3A1 GLU 393 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 2pp3A1 GLU 393 HG2 -0.09 0.03 0.00 -0.04 2.34 2.24 2pp3A1 GLU 393 HG3 0.01 -0.13 -0.43 -0.04 2.34 1.75 2pp3A1 PHE 394 H -0.22 0.61 0.40 -0.55 8.34 8.57 2pp3A1 PHE 394 HA -0.03 0.13 0.89 -0.75 4.62 4.86 2pp3A1 PHE 394 HB2 -0.14 -0.06 -0.01 -0.04 3.15 2.91 2pp3A1 PHE 394 HB3 -0.06 0.01 0.03 -0.04 3.06 2.99 2pp3A1 PHE 394 HD2 -0.14 0.07 -0.10 -0.04 7.28 7.08 2pp3A1 PHE 394 HE2 -0.11 0.01 -0.11 -0.04 7.38 7.14 2pp3A1 PHE 394 HZ -0.13 0.05 0.01 -0.04 7.32 7.22 2pp3A1 GLY 395 H 0.14 0.09 0.17 -0.55 8.43 8.29 2pp3A1 GLY 395 HA2 0.14 -0.01 0.38 -0.51 4.01 4.01 2pp3A1 GLY 395 HA3 0.20 0.31 0.62 -0.51 4.01 4.64 2pp3A1 LYS 396 H 0.22 0.48 0.28 -0.55 8.42 8.84 2pp3A1 LYS 396 HA 0.26 0.08 0.73 -0.75 4.32 4.64 2pp3A1 LYS 396 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 2pp3A1 LYS 396 HB3 0.09 -0.01 -0.17 -0.04 1.79 1.66 2pp3A1 LYS 396 HG2 0.07 -0.05 0.01 -0.04 1.46 1.45 2pp3A1 LYS 396 HG3 0.03 0.10 -0.23 -0.04 1.46 1.32 2pp3A1 LYS 396 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2pp3A1 LYS 396 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.60 2pp3A1 LYS 396 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2pp3A1 LYS 396 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2pp3A1 ARG 397 H -0.29 0.08 0.05 -0.55 8.46 7.75 2pp3A1 ARG 397 HA -0.48 0.01 0.30 -0.75 4.34 3.41 2pp3A1 ARG 397 HB2 -0.35 -0.04 0.09 -0.04 1.90 1.56 2pp3A1 ARG 397 HB3 -0.45 0.13 -0.04 -0.04 1.80 1.40 2pp3A1 ARG 397 HG2 -1.85 0.00 -0.02 -0.04 1.67 -0.24 2pp3A1 ARG 397 HG3 -1.31 -0.05 0.03 -0.04 1.67 0.30 2pp3A1 ARG 397 HD2 -0.33 -0.02 -0.00 -0.04 3.22 2.83 2pp3A1 ARG 397 HD3 -0.42 0.04 -0.03 -0.04 3.22 2.77 2pp3A1 PRO 398 HA -0.02 0.14 0.32 -0.51 4.44 4.36 2pp3A1 PRO 398 HB2 -0.01 0.10 0.10 -0.04 2.28 2.42 2pp3A1 PRO 398 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 2pp3A1 PRO 398 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 2pp3A1 PRO 398 HG3 0.04 0.13 -0.16 -0.04 2.03 2.00 2pp3A1 PRO 398 HD2 -0.12 0.00 0.10 -0.04 3.68 3.61 2pp3A1 PRO 398 HD3 0.07 0.13 -0.00 -0.04 3.65 3.81