============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 11 1.000 14.359 20.357 39.428 -99.200 -91.000 TYR 15 0.840 12.874 16.158 36.988 -99.200 -91.000 TYR 23 0.840 25.145 21.830 42.680 -99.200 -91.000 PHE 32 1.000 23.327 25.773 37.965 -99.200 -91.000 HIS 35 0.900 30.126 14.816 36.170 -99.200 -91.000 TYR 46 0.840 13.884 26.546 30.718 -99.200 -91.000 PHE 54 1.000 6.994 25.318 19.165 -99.200 -91.000 PHE 55 1.000 10.753 27.850 22.952 -99.200 -91.000 HIS 60 0.900 6.984 15.204 16.842 -99.200 -91.000 PHE 93 1.000 26.839 15.880 28.901 -99.200 -91.000 TRP 97 1.040 30.602 25.649 21.342 -99.200 -91.000 TRP6 97 1.020 31.667 27.439 20.227 -99.200 -91.000 HIS 105 0.900 34.125 19.986 10.630 -99.200 -91.000 HIS 116 0.900 14.228 22.697 8.216 -99.200 -91.000 PHE 122 1.000 5.735 20.035 18.867 -99.200 -91.000 TRP 135 1.040 12.793 40.637 11.141 -99.200 -91.000 TRP6 135 1.020 12.537 39.959 8.901 -99.200 -91.000 TRP 139 1.040 14.032 50.636 11.481 -99.200 -91.000 TRP6 139 1.020 16.339 51.074 11.774 -99.200 -91.000 TYR 163 0.840 12.530 44.883 -2.348 -99.200 -91.000 HIS 167 0.900 8.650 42.962 -3.282 -99.200 -91.000 TRP 168 1.040 9.108 36.986 5.047 -99.200 -91.000 TRP6 168 1.020 11.458 37.056 4.840 -99.200 -91.000 HIS 178 0.900 18.089 25.643 16.584 -99.200 -91.000 PHE 182 1.000 23.710 32.431 14.567 -99.200 -91.000 PHE 187 1.000 26.958 20.131 22.366 -99.200 -91.000 PHE 188 1.000 29.989 18.916 13.580 -99.200 -91.000 PHE 199 1.000 15.984 21.920 18.671 -99.200 -91.000 TYR 200 0.840 15.565 26.393 25.498 -99.200 -91.000 PHE 201 1.000 16.430 32.990 20.165 -99.200 -91.000 TYR 209 0.840 13.878 33.602 8.555 -99.200 -91.000 TRP 218 1.040 26.464 26.747 10.763 -99.200 -91.000 TRP6 218 1.020 27.978 25.305 11.850 -99.200 -91.000 PHE 220 1.000 28.265 35.787 4.663 -99.200 -91.000 TYR 226 0.840 28.693 32.691 0.483 -99.200 -91.000 TYR 238 0.840 17.455 21.728 3.943 -99.200 -91.000 PHE 263 1.000 20.266 35.823 13.620 -99.200 -91.000 PHE 264 1.000 21.172 46.676 11.488 -99.200 -91.000 TYR 269 0.840 16.001 46.733 22.491 -99.200 -91.000 TRP 271 1.040 26.360 49.580 19.728 -99.200 -91.000 TRP6 271 1.020 28.458 48.593 19.296 -99.200 -91.000 TYR 288 0.840 24.745 38.462 11.535 -99.200 -91.000 PHE 294 1.000 27.982 37.569 -0.588 -99.200 -91.000 HIS 295 0.900 23.075 36.771 2.321 -99.200 -91.000 TYR 304 0.840 23.259 32.691 -1.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ppqA1 THR 5 HA 0.05 -0.10 0.20 -0.75 4.39 3.80 2ppqA1 THR 5 HB 0.04 0.01 0.02 -0.04 4.32 4.35 2ppqA1 THR 5 HG23 0.13 -0.02 -0.14 -0.04 1.22 1.16 2ppqA1 ASP 6 H 0.07 0.12 0.12 -0.55 8.40 8.16 2ppqA1 ASP 6 HA 0.29 0.20 0.85 -0.75 4.63 5.22 2ppqA1 ASP 6 HB2 0.09 0.05 -0.07 -0.04 2.71 2.74 2ppqA1 ASP 6 HB3 0.06 -0.05 -0.03 -0.04 2.70 2.64 2ppqA1 ILE 7 H 0.03 0.25 0.12 -0.55 8.25 8.10 2ppqA1 ILE 7 HA -0.08 0.14 0.80 -0.75 4.18 4.29 2ppqA1 ILE 7 HB -0.46 0.00 -0.10 -0.04 1.89 1.29 2ppqA1 ILE 7 HG12 -0.54 0.00 -0.41 -0.04 1.49 0.50 2ppqA1 ILE 7 HG13 -0.60 0.02 -0.22 -0.04 1.21 0.37 2ppqA1 ILE 7 HG23 -0.26 0.03 -0.06 -0.04 0.93 0.60 2ppqA1 ILE 7 HD13 -0.15 0.10 -0.27 -0.04 0.88 0.51 2ppqA1 THR 8 H -0.05 0.10 0.11 -0.55 8.28 7.90 2ppqA1 THR 8 HA 0.06 0.24 0.74 -0.75 4.39 4.68 2ppqA1 THR 8 HB 0.02 0.04 0.14 -0.04 4.32 4.47 2ppqA1 THR 8 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 2ppqA1 GLU 9 H 0.07 0.21 0.15 -0.55 8.60 8.49 2ppqA1 GLU 9 HA 0.06 0.13 0.31 -0.75 4.29 4.04 2ppqA1 GLU 9 HB2 0.07 0.07 0.01 -0.04 2.09 2.21 2ppqA1 GLU 9 HB3 0.14 0.09 0.11 -0.04 1.99 2.28 2ppqA1 GLU 9 HG2 0.03 -0.13 0.08 -0.04 2.34 2.29 2ppqA1 GLU 9 HG3 0.04 0.09 0.03 -0.04 2.34 2.46 2ppqA1 ASP 10 H 0.01 0.07 -0.11 -0.55 8.40 7.82 2ppqA1 ASP 10 HA 0.01 0.15 0.41 -0.75 4.63 4.45 2ppqA1 ASP 10 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 2ppqA1 ASP 10 HB3 0.01 0.07 -0.02 -0.04 2.70 2.72 2ppqA1 GLU 11 H -0.02 0.02 -0.19 -0.55 8.60 7.87 2ppqA1 GLU 11 HA 0.01 0.09 0.40 -0.75 4.29 4.03 2ppqA1 GLU 11 HB2 -0.08 0.07 0.11 -0.04 2.09 2.15 2ppqA1 GLU 11 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.93 2ppqA1 GLU 11 HG2 -0.01 0.07 0.06 -0.04 2.34 2.41 2ppqA1 GLU 11 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.27 2ppqA1 LEU 12 H -0.12 0.46 -0.22 -0.55 8.37 7.94 2ppqA1 LEU 12 HA -0.09 0.06 0.37 -0.75 4.35 3.92 2ppqA1 LEU 12 HB2 -0.45 -0.00 -0.05 -0.04 1.64 1.09 2ppqA1 LEU 12 HB3 -0.31 0.06 0.01 -0.04 1.64 1.36 2ppqA1 LEU 12 HG -0.23 0.01 -0.22 -0.04 1.64 1.16 2ppqA1 LEU 12 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 2ppqA1 LEU 12 HD23 -1.03 -0.00 -0.15 -0.04 0.89 -0.33 2ppqA1 ARG 13 H -0.03 0.49 -0.15 -0.55 8.46 8.22 2ppqA1 ARG 13 HA 0.02 0.01 0.39 -0.75 4.34 4.01 2ppqA1 ARG 13 HB2 0.01 0.04 0.19 -0.04 1.90 2.11 2ppqA1 ARG 13 HB3 0.02 -0.01 0.02 -0.04 1.80 1.78 2ppqA1 ARG 13 HG2 0.02 -0.06 0.05 -0.04 1.67 1.63 2ppqA1 ARG 13 HG3 0.01 0.11 0.07 -0.04 1.67 1.82 2ppqA1 ARG 13 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.16 2ppqA1 ARG 13 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 2ppqA1 ASN 14 H 0.03 0.54 -0.14 -0.55 8.53 8.41 2ppqA1 ASN 14 HA 0.03 0.02 0.46 -0.75 4.76 4.52 2ppqA1 ASN 14 HB2 0.03 -0.02 0.11 -0.04 2.88 2.96 2ppqA1 ASN 14 HB3 0.06 0.08 0.17 -0.04 2.79 3.06 2ppqA1 ASN 14 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 2ppqA1 ASN 14 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 2ppqA1 PHE 15 H 0.18 0.60 -0.09 -0.55 8.34 8.48 2ppqA1 PHE 15 HA 0.06 -0.01 0.47 -0.75 4.62 4.39 2ppqA1 PHE 15 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 2ppqA1 PHE 15 HB3 -0.04 0.11 0.13 -0.04 3.06 3.22 2ppqA1 PHE 15 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.16 2ppqA1 PHE 15 HE2 -0.04 -0.07 -0.21 -0.04 7.38 7.02 2ppqA1 PHE 15 HZ 0.13 0.01 -0.44 -0.04 7.32 6.99 2ppqA1 LEU 16 H 0.13 0.47 -0.29 -0.55 8.37 8.14 2ppqA1 LEU 16 HA 0.10 0.03 0.35 -0.75 4.35 4.08 2ppqA1 LEU 16 HB2 0.05 0.08 0.08 -0.04 1.64 1.81 2ppqA1 LEU 16 HB3 0.05 0.00 0.05 -0.04 1.64 1.71 2ppqA1 LEU 16 HG 0.09 0.27 -0.03 -0.04 1.64 1.93 2ppqA1 LEU 16 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2ppqA1 LEU 16 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 2ppqA1 THR 17 H 0.03 0.37 -0.29 -0.55 8.28 7.84 2ppqA1 THR 17 HA 0.01 0.11 0.62 -0.75 4.39 4.37 2ppqA1 THR 17 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 2ppqA1 THR 17 HG23 0.01 0.03 0.08 -0.04 1.22 1.31 2ppqA1 GLN 18 H -0.07 0.40 -0.35 -0.55 8.47 7.90 2ppqA1 GLN 18 HA -0.19 0.02 0.67 -0.75 4.36 4.10 2ppqA1 GLN 18 HB2 -0.45 0.29 0.14 -0.04 2.15 2.08 2ppqA1 GLN 18 HB3 -0.48 -0.15 0.15 -0.04 2.02 1.50 2ppqA1 GLN 18 HG2 -0.14 -0.09 0.06 -0.04 2.40 2.19 2ppqA1 GLN 18 HG3 -0.11 0.01 -0.01 -0.04 2.39 2.24 2ppqA1 GLN 18 HE21 0.08 -0.08 -0.05 -0.04 6.97 6.88 2ppqA1 GLN 18 HE22 -0.00 0.04 -0.07 -0.04 7.69 7.61 2ppqA1 TYR 19 H 0.04 0.44 -0.40 -0.55 8.29 7.82 2ppqA1 TYR 19 HA -0.06 0.22 0.83 -0.75 4.56 4.79 2ppqA1 TYR 19 HB2 -0.06 0.03 -0.05 -0.04 3.06 2.94 2ppqA1 TYR 19 HB3 -0.03 -0.03 -0.07 -0.04 2.98 2.81 2ppqA1 TYR 19 HD2 -0.19 0.09 -0.19 -0.04 7.15 6.81 2ppqA1 TYR 19 HE2 -0.78 0.13 -0.12 -0.04 6.85 6.05 2ppqA1 ASP 20 H 0.10 0.24 0.06 -0.55 8.40 8.25 2ppqA1 ASP 20 HA 0.04 0.22 0.99 -0.75 4.63 5.13 2ppqA1 ASP 20 HB2 0.02 0.01 -0.00 -0.04 2.71 2.69 2ppqA1 ASP 20 HB3 0.04 0.01 0.20 -0.04 2.70 2.90 2ppqA1 VAL 21 H 0.06 0.40 0.02 -0.55 8.24 8.17 2ppqA1 VAL 21 HA 0.04 0.11 0.75 -0.75 4.13 4.28 2ppqA1 VAL 21 HB 0.04 -0.11 0.04 -0.04 2.12 2.05 2ppqA1 VAL 21 HG13 0.05 -0.01 -0.28 -0.04 0.97 0.69 2ppqA1 VAL 21 HG23 0.05 0.07 -0.16 -0.04 0.95 0.87 2ppqA1 GLY 22 H 0.03 0.04 0.09 -0.55 8.43 8.04 2ppqA1 GLY 22 HA2 0.02 0.13 0.38 -0.51 4.01 4.03 2ppqA1 GLY 22 HA3 0.02 -0.25 0.35 -0.51 4.01 3.62 2ppqA1 SER 23 H 0.02 0.07 0.16 -0.55 8.46 8.17 2ppqA1 SER 23 HA 0.03 0.23 0.86 -0.75 4.49 4.85 2ppqA1 SER 23 HB2 0.03 0.09 -0.10 -0.04 3.95 3.93 2ppqA1 SER 23 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 2ppqA1 LEU 24 H 0.03 0.14 0.07 -0.55 8.37 8.07 2ppqA1 LEU 24 HA 0.06 0.13 0.42 -0.75 4.35 4.21 2ppqA1 LEU 24 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 2ppqA1 LEU 24 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 2ppqA1 LEU 24 HG 0.12 -0.04 -0.32 -0.04 1.64 1.36 2ppqA1 LEU 24 HD13 0.07 0.07 -0.03 -0.04 0.93 1.00 2ppqA1 LEU 24 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.68 2ppqA1 THR 25 H 0.08 0.67 0.34 -0.55 8.28 8.82 2ppqA1 THR 25 HA 0.05 0.19 0.92 -0.75 4.39 4.80 2ppqA1 THR 25 HB 0.05 -0.03 0.01 -0.04 4.32 4.31 2ppqA1 THR 25 HG23 0.04 0.03 -0.26 -0.04 1.22 0.98 2ppqA1 SER 26 H 0.10 0.35 0.26 -0.55 8.46 8.62 2ppqA1 SER 26 HA 0.02 0.09 0.65 -0.75 4.49 4.49 2ppqA1 SER 26 HB2 -0.01 0.14 -0.17 -0.04 3.95 3.87 2ppqA1 SER 26 HB3 -0.05 -0.09 -0.07 -0.04 3.93 3.68 2ppqA1 TYR 27 H -0.11 0.26 0.18 -0.55 8.29 8.06 2ppqA1 TYR 27 HA -0.02 0.36 0.39 -0.75 4.56 4.54 2ppqA1 TYR 27 HB2 0.04 0.01 -0.04 -0.04 3.06 3.04 2ppqA1 TYR 27 HB3 -0.01 0.06 0.06 -0.04 2.98 3.04 2ppqA1 TYR 27 HD2 -0.02 -0.01 -0.25 -0.04 7.15 6.83 2ppqA1 TYR 27 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.64 2ppqA1 LYS 28 H 0.19 0.48 0.20 -0.55 8.42 8.74 2ppqA1 LYS 28 HA 0.00 0.11 0.90 -0.75 4.32 4.58 2ppqA1 LYS 28 HB2 -0.03 0.03 0.06 -0.04 1.87 1.89 2ppqA1 LYS 28 HB3 0.00 0.11 -0.10 -0.04 1.79 1.77 2ppqA1 LYS 28 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.32 2ppqA1 LYS 28 HG3 -0.04 0.04 0.04 -0.04 1.46 1.46 2ppqA1 LYS 28 HD2 -0.11 0.12 -0.07 -0.04 1.69 1.59 2ppqA1 LYS 28 HD3 -0.12 -0.14 -0.42 -0.04 1.68 0.97 2ppqA1 LYS 28 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.77 2ppqA1 LYS 28 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 2ppqA1 GLY 29 H 0.09 0.10 0.18 -0.55 8.43 8.26 2ppqA1 GLY 29 HA2 -0.52 0.21 0.81 -0.51 4.01 3.99 2ppqA1 GLY 29 HA3 -0.18 0.04 0.40 -0.51 4.01 3.76 2ppqA1 ILE 30 H -0.23 0.63 0.37 -0.55 8.25 8.47 2ppqA1 ILE 30 HA -0.02 0.16 0.94 -0.75 4.18 4.51 2ppqA1 ILE 30 HB 0.06 -0.05 0.03 -0.04 1.89 1.88 2ppqA1 ILE 30 HG12 -0.03 0.06 -0.27 -0.04 1.49 1.21 2ppqA1 ILE 30 HG13 0.00 -0.01 -0.19 -0.04 1.21 0.98 2ppqA1 ILE 30 HG23 0.06 0.02 -0.16 -0.04 0.93 0.81 2ppqA1 ILE 30 HD13 0.13 0.00 -0.17 -0.04 0.88 0.81 2ppqA1 ALA 31 H 0.03 0.13 0.05 -0.55 8.40 8.06 2ppqA1 ALA 31 HA -0.00 0.13 0.31 -0.75 4.34 4.03 2ppqA1 ALA 31 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 2ppqA1 GLU 35 HA -0.02 -0.05 0.19 -0.75 4.29 3.65 2ppqA1 GLU 35 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 2ppqA1 GLU 35 HB3 0.00 -0.11 0.29 -0.04 1.99 2.14 2ppqA1 GLU 35 HG2 0.04 -0.00 0.11 -0.04 2.34 2.44 2ppqA1 GLU 35 HG3 0.05 -0.02 0.10 -0.04 2.34 2.43 2ppqA1 ASN 36 H -0.02 0.20 0.33 -0.55 8.53 8.49 2ppqA1 ASN 36 HA -0.08 0.15 1.09 -0.75 4.76 5.16 2ppqA1 ASN 36 HB2 -0.06 -0.04 -0.02 -0.04 2.88 2.71 2ppqA1 ASN 36 HB3 -0.17 0.04 -0.12 -0.04 2.79 2.49 2ppqA1 ASN 36 HD21 -0.58 -0.00 -0.18 -0.04 7.03 6.22 2ppqA1 ASN 36 HD22 -0.09 -0.03 -0.18 -0.04 7.74 7.40 2ppqA1 SER 37 H -0.09 0.58 0.38 -0.55 8.46 8.78 2ppqA1 SER 37 HA -0.11 0.18 0.96 -0.75 4.49 4.76 2ppqA1 SER 37 HB2 0.04 -0.09 0.16 -0.04 3.95 4.02 2ppqA1 SER 37 HB3 -0.06 0.06 0.04 -0.04 3.93 3.92 2ppqA1 ASN 38 H -0.26 0.28 0.26 -0.55 8.53 8.26 2ppqA1 ASN 38 HA -0.02 0.38 1.16 -0.75 4.76 5.52 2ppqA1 ASN 38 HB2 -0.06 0.03 0.06 -0.04 2.88 2.86 2ppqA1 ASN 38 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.74 2ppqA1 ASN 38 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.80 2ppqA1 ASN 38 HD22 -0.02 0.07 -0.09 -0.04 7.74 7.65 2ppqA1 PHE 39 H 0.19 0.65 0.40 -0.55 8.34 9.03 2ppqA1 PHE 39 HA 0.06 0.27 1.03 -0.75 4.62 5.22 2ppqA1 PHE 39 HB2 0.01 -0.06 0.03 -0.04 3.15 3.09 2ppqA1 PHE 39 HB3 0.11 -0.05 -0.14 -0.04 3.06 2.94 2ppqA1 PHE 39 HD2 0.07 0.02 -0.34 -0.04 7.28 6.99 2ppqA1 PHE 39 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.20 2ppqA1 PHE 39 HZ 0.01 0.30 -0.06 -0.04 7.32 7.53 2ppqA1 LEU 40 H 0.15 0.59 0.28 -0.55 8.37 8.85 2ppqA1 LEU 40 HA 0.19 0.26 0.97 -0.75 4.35 5.02 2ppqA1 LEU 40 HB2 0.17 0.00 0.05 -0.04 1.64 1.83 2ppqA1 LEU 40 HB3 0.08 -0.03 0.17 -0.04 1.64 1.81 2ppqA1 LEU 40 HG 0.00 -0.07 -0.21 -0.04 1.64 1.32 2ppqA1 LEU 40 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 2ppqA1 LEU 40 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.96 2ppqA1 LEU 41 H 0.14 0.72 0.29 -0.55 8.37 8.98 2ppqA1 LEU 41 HA 0.11 0.24 0.98 -0.75 4.35 4.92 2ppqA1 LEU 41 HB2 0.09 -0.00 0.02 -0.04 1.64 1.70 2ppqA1 LEU 41 HB3 0.08 0.03 -0.09 -0.04 1.64 1.61 2ppqA1 LEU 41 HG 0.04 0.02 -0.03 -0.04 1.64 1.64 2ppqA1 LEU 41 HD13 0.09 -0.01 -0.37 -0.04 0.93 0.61 2ppqA1 LEU 41 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 2ppqA1 HIS 42 H 0.09 0.49 0.28 -0.55 8.41 8.72 2ppqA1 HIS 42 HA -0.04 0.16 0.76 -0.75 4.63 4.75 2ppqA1 HIS 42 HB2 0.01 -0.10 0.06 -0.04 3.26 3.20 2ppqA1 HIS 42 HB3 -0.02 0.09 0.00 -0.04 3.20 3.24 2ppqA1 HIS 42 HD2 -0.11 0.18 -0.40 -0.04 6.97 6.59 2ppqA1 HIS 42 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.60 2ppqA1 THR 43 H 0.03 0.29 -0.07 -0.55 8.28 7.98 2ppqA1 THR 43 HA 0.06 0.24 0.80 -0.75 4.39 4.73 2ppqA1 THR 43 HB 0.03 -0.13 -0.17 -0.04 4.32 4.01 2ppqA1 THR 43 HG23 0.05 0.01 -0.41 -0.04 1.22 0.83 2ppqA1 THR 44 H 0.03 0.26 0.17 -0.55 8.28 8.19 2ppqA1 THR 44 HA 0.01 0.16 0.61 -0.75 4.39 4.41 2ppqA1 THR 44 HB 0.01 0.05 0.16 -0.04 4.32 4.50 2ppqA1 THR 44 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 2ppqA1 LYS 45 H 0.01 -0.10 -0.43 -0.55 8.42 7.35 2ppqA1 LYS 45 HA 0.01 0.21 0.75 -0.75 4.32 4.53 2ppqA1 LYS 45 HB2 0.02 0.01 -0.04 -0.04 1.87 1.81 2ppqA1 LYS 45 HB3 0.02 -0.19 0.22 -0.04 1.79 1.79 2ppqA1 LYS 45 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 2ppqA1 LYS 45 HG3 0.02 0.05 0.03 -0.04 1.46 1.51 2ppqA1 LYS 45 HD2 0.02 0.02 -0.09 -0.04 1.69 1.60 2ppqA1 LYS 45 HD3 0.03 -0.08 0.02 -0.04 1.68 1.61 2ppqA1 LYS 45 HE2 0.03 0.06 -0.01 -0.04 2.99 3.03 2ppqA1 LYS 45 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 2ppqA1 ASP 46 H 0.02 0.06 0.13 -0.55 8.40 8.06 2ppqA1 ASP 46 HA -0.02 0.24 0.90 -0.75 4.63 4.99 2ppqA1 ASP 46 HB2 0.04 -0.03 0.07 -0.04 2.71 2.74 2ppqA1 ASP 46 HB3 0.04 0.14 0.12 -0.04 2.70 2.96 2ppqA1 PRO 47 HA -0.01 0.12 0.68 -0.51 4.44 4.71 2ppqA1 PRO 47 HB2 -0.56 0.06 0.07 -0.04 2.28 1.81 2ppqA1 PRO 47 HB3 -0.32 -0.02 0.18 -0.04 2.02 1.82 2ppqA1 PRO 47 HG2 -0.28 0.03 0.03 -0.04 2.03 1.77 2ppqA1 PRO 47 HG3 -0.41 0.02 0.06 -0.04 2.03 1.66 2ppqA1 PRO 47 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 2ppqA1 PRO 47 HD3 -0.14 0.15 0.20 -0.04 3.65 3.82 2ppqA1 LEU 48 H 0.07 0.54 0.36 -0.55 8.37 8.79 2ppqA1 LEU 48 HA 0.18 0.19 0.87 -0.75 4.35 4.83 2ppqA1 LEU 48 HB2 0.07 -0.12 -0.13 -0.04 1.64 1.42 2ppqA1 LEU 48 HB3 0.07 0.08 -0.04 -0.04 1.64 1.71 2ppqA1 LEU 48 HG 0.05 0.07 -0.58 -0.04 1.64 1.14 2ppqA1 LEU 48 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.70 2ppqA1 LEU 48 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 2ppqA1 ILE 49 H 0.17 0.80 0.27 -0.55 8.25 8.94 2ppqA1 ILE 49 HA 0.20 0.28 1.11 -0.75 4.18 5.01 2ppqA1 ILE 49 HB 0.16 0.06 0.05 -0.04 1.89 2.12 2ppqA1 ILE 49 HG12 0.41 -0.08 -0.31 -0.04 1.49 1.47 2ppqA1 ILE 49 HG13 0.19 0.01 -0.07 -0.04 1.21 1.30 2ppqA1 ILE 49 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 2ppqA1 ILE 49 HD13 0.33 0.01 -0.03 -0.04 0.88 1.15 2ppqA1 LEU 50 H 0.16 0.63 0.33 -0.55 8.37 8.93 2ppqA1 LEU 50 HA 0.05 0.29 1.00 -0.75 4.35 4.94 2ppqA1 LEU 50 HB2 -0.00 -0.02 -0.04 -0.04 1.64 1.53 2ppqA1 LEU 50 HB3 0.11 -0.07 0.09 -0.04 1.64 1.74 2ppqA1 LEU 50 HG -0.06 0.02 -0.44 -0.04 1.64 1.12 2ppqA1 LEU 50 HD13 -0.29 0.03 -0.20 -0.04 0.93 0.43 2ppqA1 LEU 50 HD23 -0.44 -0.03 -0.18 -0.04 0.89 0.21 2ppqA1 THR 51 H -0.01 0.62 0.25 -0.55 8.28 8.59 2ppqA1 THR 51 HA -0.09 0.32 1.06 -0.75 4.39 4.94 2ppqA1 THR 51 HB -0.26 -0.03 0.06 -0.04 4.32 4.06 2ppqA1 THR 51 HG23 -0.59 -0.00 -0.24 -0.04 1.22 0.34 2ppqA1 LEU 52 H -0.10 0.78 0.31 -0.55 8.37 8.81 2ppqA1 LEU 52 HA -0.15 0.23 0.94 -0.75 4.35 4.62 2ppqA1 LEU 52 HB2 0.03 0.00 0.15 -0.04 1.64 1.78 2ppqA1 LEU 52 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 2ppqA1 LEU 52 HG -0.08 0.08 -0.11 -0.04 1.64 1.49 2ppqA1 LEU 52 HD13 -0.12 -0.01 -0.36 -0.04 0.93 0.40 2ppqA1 LEU 52 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.65 2ppqA1 TYR 53 H -0.01 0.70 0.18 -0.55 8.29 8.61 2ppqA1 TYR 53 HA -0.08 0.12 0.67 -0.75 4.56 4.52 2ppqA1 TYR 53 HB2 -0.01 -0.03 0.19 -0.04 3.06 3.16 2ppqA1 TYR 53 HB3 -0.06 0.03 0.02 -0.04 2.98 2.93 2ppqA1 TYR 53 HD2 -0.16 0.06 -0.23 -0.04 7.15 6.78 2ppqA1 TYR 53 HE2 -0.39 -0.03 -0.18 -0.04 6.85 6.22 2ppqA1 GLU 54 H 0.01 0.61 0.41 -0.55 8.60 9.08 2ppqA1 GLU 54 HA 0.02 -0.03 0.35 -0.75 4.29 3.88 2ppqA1 GLU 54 HB2 0.00 0.12 -0.06 -0.04 2.09 2.12 2ppqA1 GLU 54 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 2ppqA1 GLU 54 HG2 -0.03 0.01 0.09 -0.04 2.34 2.37 2ppqA1 GLU 54 HG3 -0.01 -0.00 -0.17 -0.04 2.34 2.11 2ppqA1 LYS 55 H 0.05 0.30 0.10 -0.55 8.42 8.31 2ppqA1 LYS 55 HA 0.04 0.16 -0.44 -0.75 4.32 3.32 2ppqA1 LYS 55 HB2 0.03 -0.04 0.06 -0.04 1.87 1.89 2ppqA1 LYS 55 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 2ppqA1 LYS 55 HG2 0.05 -0.03 0.13 -0.04 1.46 1.56 2ppqA1 LYS 55 HG3 0.05 0.07 0.17 -0.04 1.46 1.71 2ppqA1 LYS 55 HD2 0.03 0.00 0.08 -0.04 1.69 1.76 2ppqA1 LYS 55 HD3 0.02 -0.03 0.11 -0.04 1.68 1.74 2ppqA1 LYS 55 HE2 0.03 0.04 0.07 -0.04 2.99 3.08 2ppqA1 LYS 55 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 2ppqA1 LYS 59 HA -0.02 -0.01 0.29 -0.75 4.32 3.83 2ppqA1 LYS 59 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 2ppqA1 LYS 59 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2ppqA1 LYS 59 HG2 -0.02 0.00 0.04 -0.04 1.46 1.45 2ppqA1 LYS 59 HG3 -0.02 -0.00 -0.08 -0.04 1.46 1.31 2ppqA1 LYS 59 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 2ppqA1 LYS 59 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2ppqA1 LYS 59 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2ppqA1 LYS 59 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2ppqA1 ASN 60 H -0.05 0.28 0.13 -0.55 8.53 8.34 2ppqA1 ASN 60 HA -0.03 0.17 0.81 -0.75 4.76 4.95 2ppqA1 ASN 60 HB2 -0.06 0.04 0.08 -0.04 2.88 2.90 2ppqA1 ASN 60 HB3 -0.03 -0.00 0.18 -0.04 2.79 2.89 2ppqA1 ASN 60 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 2ppqA1 ASN 60 HD22 -0.04 0.02 0.04 -0.04 7.74 7.71 2ppqA1 ASP 61 H -0.08 0.13 -0.20 -0.55 8.40 7.71 2ppqA1 ASP 61 HA -0.35 0.15 0.46 -0.75 4.63 4.13 2ppqA1 ASP 61 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.67 2ppqA1 ASP 61 HB3 -0.23 0.09 -0.01 -0.04 2.70 2.50 2ppqA1 LEU 62 H -0.06 0.11 -0.10 -0.55 8.37 7.78 2ppqA1 LEU 62 HA 0.15 0.04 0.30 -0.75 4.35 4.08 2ppqA1 LEU 62 HB2 -0.06 0.03 0.05 -0.04 1.64 1.62 2ppqA1 LEU 62 HB3 -0.05 0.03 -0.12 -0.04 1.64 1.47 2ppqA1 LEU 62 HG -0.50 0.01 -0.06 -0.04 1.64 1.06 2ppqA1 LEU 62 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.61 2ppqA1 LEU 62 HD23 -0.29 0.01 -0.04 -0.04 0.89 0.53 2ppqA1 PRO 63 HA 0.05 0.06 0.50 -0.51 4.44 4.54 2ppqA1 PRO 63 HB2 0.03 0.10 -0.03 -0.04 2.28 2.33 2ppqA1 PRO 63 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 2ppqA1 PRO 63 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 2ppqA1 PRO 63 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2ppqA1 PRO 63 HD2 -0.03 -0.06 -0.72 -0.04 3.68 2.83 2ppqA1 PRO 63 HD3 -0.02 0.09 -0.03 -0.04 3.65 3.66 2ppqA1 PHE 64 H 0.04 0.36 -0.36 -0.55 8.34 7.84 2ppqA1 PHE 64 HA 0.15 -0.02 0.38 -0.75 4.62 4.38 2ppqA1 PHE 64 HB2 -0.13 0.02 0.03 -0.04 3.15 3.03 2ppqA1 PHE 64 HB3 -0.45 0.15 0.17 -0.04 3.06 2.89 2ppqA1 PHE 64 HD2 -0.10 -0.02 -0.37 -0.04 7.28 6.74 2ppqA1 PHE 64 HE2 0.23 0.09 -0.34 -0.04 7.38 7.32 2ppqA1 PHE 64 HZ 0.20 -0.07 -0.23 -0.04 7.32 7.18 2ppqA1 PHE 65 H -0.09 0.57 -0.01 -0.55 8.34 8.25 2ppqA1 PHE 65 HA 0.01 0.06 0.23 -0.75 4.62 4.16 2ppqA1 PHE 65 HB2 0.20 -0.04 0.01 -0.04 3.15 3.28 2ppqA1 PHE 65 HB3 0.17 -0.08 -0.17 -0.04 3.06 2.94 2ppqA1 PHE 65 HD2 0.26 -0.04 -0.15 -0.04 7.28 7.31 2ppqA1 PHE 65 HE2 0.12 0.11 -0.14 -0.04 7.38 7.43 2ppqA1 PHE 65 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 2ppqA1 LEU 66 H 0.17 0.63 -0.04 -0.55 8.37 8.59 2ppqA1 LEU 66 HA 0.08 0.05 0.47 -0.75 4.35 4.19 2ppqA1 LEU 66 HB2 0.09 0.07 0.08 -0.04 1.64 1.84 2ppqA1 LEU 66 HB3 0.09 0.02 0.00 -0.04 1.64 1.72 2ppqA1 LEU 66 HG 0.19 -0.07 -0.02 -0.04 1.64 1.70 2ppqA1 LEU 66 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.92 2ppqA1 LEU 66 HD23 0.25 -0.01 -0.05 -0.04 0.89 1.03 2ppqA1 GLY 67 H 0.04 0.41 -0.22 -0.55 8.43 8.12 2ppqA1 GLY 67 HA2 0.04 -0.01 0.47 -0.51 4.01 4.00 2ppqA1 GLY 67 HA3 0.15 0.03 0.32 -0.51 4.01 4.01 2ppqA1 LEU 68 H -0.38 0.58 -0.27 -0.55 8.37 7.76 2ppqA1 LEU 68 HA -1.66 -0.04 0.30 -0.75 4.35 2.19 2ppqA1 LEU 68 HB2 -1.11 0.01 0.04 -0.04 1.64 0.54 2ppqA1 LEU 68 HB3 -0.47 0.18 0.12 -0.04 1.64 1.43 2ppqA1 LEU 68 HG -0.52 -0.03 0.01 -0.04 1.64 1.06 2ppqA1 LEU 68 HD13 -0.55 -0.02 -0.00 -0.04 0.93 0.31 2ppqA1 LEU 68 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2ppqA1 GLN 70 HA -0.05 -0.11 0.40 -0.75 4.36 3.85 2ppqA1 GLN 70 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 2ppqA1 GLN 70 HB3 0.01 -0.10 -0.04 -0.04 2.02 1.85 2ppqA1 GLN 70 HG2 0.01 -0.04 0.13 -0.04 2.40 2.46 2ppqA1 GLN 70 HG3 0.00 0.23 0.19 -0.04 2.39 2.77 2ppqA1 GLN 70 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.87 2ppqA1 GLN 70 HE22 0.05 0.07 -0.01 -0.04 7.69 7.76 2ppqA1 HIS 71 H -0.08 0.67 -0.65 -0.55 8.41 7.80 2ppqA1 HIS 71 HA -0.05 -0.06 0.39 -0.75 4.63 4.15 2ppqA1 HIS 71 HB2 -0.11 0.01 0.10 -0.04 3.26 3.22 2ppqA1 HIS 71 HB3 -0.42 0.12 0.15 -0.04 3.20 3.00 2ppqA1 HIS 71 HD2 -0.10 -0.02 -0.28 -0.04 6.97 6.52 2ppqA1 HIS 71 HE1 0.08 -0.06 -0.22 -0.04 7.75 7.51 2ppqA1 LEU 72 H -0.15 0.68 0.14 -0.55 8.37 8.49 2ppqA1 LEU 72 HA -0.07 0.08 0.34 -0.75 4.35 3.95 2ppqA1 LEU 72 HB2 -0.24 0.03 -0.07 -0.04 1.64 1.31 2ppqA1 LEU 72 HB3 -0.10 -0.08 -0.14 -0.04 1.64 1.27 2ppqA1 LEU 72 HG -0.20 0.16 0.00 -0.04 1.64 1.56 2ppqA1 LEU 72 HD13 -0.35 -0.02 -0.13 -0.04 0.93 0.39 2ppqA1 LEU 72 HD23 0.04 0.01 -0.26 -0.04 0.89 0.64 2ppqA1 ALA 73 H -0.13 0.19 -0.25 -0.55 8.40 7.67 2ppqA1 ALA 73 HA -0.06 0.23 0.40 -0.75 4.34 4.16 2ppqA1 ALA 73 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 2ppqA1 ALA 74 H -0.09 0.78 -0.06 -0.55 8.40 8.49 2ppqA1 ALA 74 HA -0.05 -0.08 0.37 -0.75 4.34 3.82 2ppqA1 ALA 74 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 2ppqA1 LYS 75 H -0.13 0.36 -0.66 -0.55 8.42 7.43 2ppqA1 LYS 75 HA -0.08 0.07 0.87 -0.75 4.32 4.42 2ppqA1 LYS 75 HB2 -0.13 0.10 0.19 -0.04 1.87 1.99 2ppqA1 LYS 75 HB3 -0.07 -0.12 0.26 -0.04 1.79 1.81 2ppqA1 LYS 75 HG2 -0.15 -0.11 0.03 -0.04 1.46 1.19 2ppqA1 LYS 75 HG3 -0.36 0.10 -0.04 -0.04 1.46 1.12 2ppqA1 LYS 75 HD2 -0.56 -0.04 0.03 -0.04 1.69 1.09 2ppqA1 LYS 75 HD3 -0.10 0.15 0.17 -0.04 1.68 1.86 2ppqA1 LYS 75 HE2 0.06 0.13 0.10 -0.04 2.99 3.24 2ppqA1 LYS 75 HE3 -0.03 -0.12 0.09 -0.04 2.99 2.89 2ppqA1 GLY 76 H -0.05 0.71 -0.12 -0.55 8.43 8.42 2ppqA1 GLY 76 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.73 2ppqA1 GLY 76 HA3 -0.03 0.04 0.59 -0.51 4.01 4.10 2ppqA1 LEU 77 H -0.05 0.36 -0.26 -0.55 8.37 7.87 2ppqA1 LEU 77 HA -0.02 -0.03 0.31 -0.75 4.35 3.84 2ppqA1 LEU 77 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.61 2ppqA1 LEU 77 HB3 -0.05 -0.09 -0.36 -0.04 1.64 1.10 2ppqA1 LEU 77 HG 0.01 -0.05 -0.16 -0.04 1.64 1.40 2ppqA1 LEU 77 HD13 -0.00 0.03 -0.05 -0.04 0.93 0.87 2ppqA1 LEU 77 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 2ppqA1 SER 78 H -0.02 0.08 0.07 -0.55 8.46 8.05 2ppqA1 SER 78 HA -0.01 0.17 0.78 -0.75 4.49 4.67 2ppqA1 SER 78 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2ppqA1 SER 78 HB3 -0.02 -0.14 0.05 -0.04 3.93 3.78 2ppqA1 CYS 79 H -0.02 0.46 -0.01 -0.55 8.50 8.39 2ppqA1 CYS 79 HA 0.02 0.15 0.49 -0.75 4.58 4.49 2ppqA1 CYS 79 HB2 0.08 0.09 0.09 -0.04 2.97 3.19 2ppqA1 CYS 79 HB3 0.08 -0.08 -0.20 -0.04 2.97 2.73 2ppqA1 PRO 80 HA 0.02 -0.01 0.26 -0.51 4.44 4.20 2ppqA1 PRO 80 HB2 0.04 -0.01 -0.05 -0.04 2.28 2.22 2ppqA1 PRO 80 HB3 0.05 0.17 -0.01 -0.04 2.02 2.19 2ppqA1 PRO 80 HG2 0.02 -0.09 0.04 -0.04 2.03 1.95 2ppqA1 PRO 80 HG3 -0.02 0.01 -0.04 -0.04 2.03 1.94 2ppqA1 PRO 80 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 2ppqA1 PRO 80 HD3 0.03 0.39 0.25 -0.04 3.65 4.28 2ppqA1 LEU 81 H 0.03 0.03 0.19 -0.55 8.37 8.07 2ppqA1 LEU 81 HA -0.01 0.30 0.78 -0.75 4.35 4.67 2ppqA1 LEU 81 HB2 0.00 0.06 0.07 -0.04 1.64 1.74 2ppqA1 LEU 81 HB3 0.03 -0.16 0.16 -0.04 1.64 1.64 2ppqA1 LEU 81 HG 0.03 0.20 -0.29 -0.04 1.64 1.55 2ppqA1 LEU 81 HD13 -0.00 0.01 0.07 -0.04 0.93 0.97 2ppqA1 LEU 81 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.81 2ppqA1 PRO 82 HA 0.11 0.09 0.76 -0.51 4.44 4.89 2ppqA1 PRO 82 HB2 0.09 0.02 0.08 -0.04 2.28 2.42 2ppqA1 PRO 82 HB3 0.13 -0.01 0.11 -0.04 2.02 2.21 2ppqA1 PRO 82 HG2 0.05 0.26 0.19 -0.04 2.03 2.48 2ppqA1 PRO 82 HG3 0.09 -0.07 0.08 -0.04 2.03 2.09 2ppqA1 PRO 82 HD2 0.01 0.12 0.30 -0.04 3.68 4.07 2ppqA1 PRO 82 HD3 -0.01 0.29 0.28 -0.04 3.65 4.17 2ppqA1 LEU 83 H 0.11 0.44 0.26 -0.55 8.37 8.63 2ppqA1 LEU 83 HA 0.10 0.09 0.49 -0.75 4.35 4.28 2ppqA1 LEU 83 HB2 0.07 -0.06 0.00 -0.04 1.64 1.61 2ppqA1 LEU 83 HB3 0.18 0.02 -0.03 -0.04 1.64 1.78 2ppqA1 LEU 83 HG 0.07 0.05 -0.05 -0.04 1.64 1.67 2ppqA1 LEU 83 HD13 0.05 -0.00 -0.26 -0.04 0.93 0.68 2ppqA1 LEU 83 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2ppqA1 PRO 84 HA 0.06 0.12 0.53 -0.51 4.44 4.64 2ppqA1 PRO 84 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 2ppqA1 PRO 84 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 2ppqA1 PRO 84 HG2 0.04 -0.04 0.09 -0.04 2.03 2.08 2ppqA1 PRO 84 HG3 0.03 0.03 0.08 -0.04 2.03 2.14 2ppqA1 PRO 84 HD2 0.09 0.00 0.21 -0.04 3.68 3.94 2ppqA1 PRO 84 HD3 0.07 0.21 0.22 -0.04 3.65 4.11 2ppqA1 ARG 85 H -0.05 0.22 0.14 -0.55 8.46 8.22 2ppqA1 ARG 85 HA -0.55 0.27 0.77 -0.75 4.34 4.09 2ppqA1 ARG 85 HB2 -0.14 0.16 0.03 -0.04 1.90 1.90 2ppqA1 ARG 85 HB3 -0.29 -0.20 0.01 -0.04 1.80 1.27 2ppqA1 ARG 85 HG2 -0.98 -0.01 -0.13 -0.04 1.67 0.51 2ppqA1 ARG 85 HG3 -0.11 0.14 -0.13 -0.04 1.67 1.53 2ppqA1 ARG 85 HD2 0.03 -0.10 -0.54 -0.04 3.22 2.57 2ppqA1 ARG 85 HD3 -0.03 0.08 -0.66 -0.04 3.22 2.57 2ppqA1 LYS 86 H -0.27 0.81 0.30 -0.55 8.42 8.71 2ppqA1 LYS 86 HA -0.08 0.06 0.43 -0.75 4.32 3.98 2ppqA1 LYS 86 HB2 -0.13 -0.04 0.17 -0.04 1.87 1.83 2ppqA1 LYS 86 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.66 2ppqA1 LYS 86 HG2 -0.06 -0.05 -0.05 -0.04 1.46 1.26 2ppqA1 LYS 86 HG3 -0.12 0.10 -0.27 -0.04 1.46 1.13 2ppqA1 LYS 86 HD2 -0.07 0.11 0.08 -0.04 1.69 1.77 2ppqA1 LYS 86 HD3 -0.05 -0.11 -0.00 -0.04 1.68 1.49 2ppqA1 LYS 86 HE2 -0.02 -0.10 -0.09 -0.04 2.99 2.73 2ppqA1 LYS 86 HE3 -0.03 0.17 -0.19 -0.04 2.99 2.90 2ppqA1 ASP 87 H -0.14 0.11 -0.14 -0.55 8.40 7.69 2ppqA1 ASP 87 HA -0.05 0.14 0.40 -0.75 4.63 4.37 2ppqA1 ASP 87 HB2 -0.04 0.01 0.16 -0.04 2.71 2.79 2ppqA1 ASP 87 HB3 -0.07 0.00 0.08 -0.04 2.70 2.67 2ppqA1 GLY 88 H -0.07 0.46 -0.70 -0.55 8.43 7.57 2ppqA1 GLY 88 HA2 -0.03 0.09 0.30 -0.51 4.01 3.86 2ppqA1 GLY 88 HA3 -0.02 0.02 0.29 -0.51 4.01 3.78 2ppqA1 GLU 89 H -0.04 -0.04 -0.71 -0.55 8.60 7.26 2ppqA1 GLU 89 HA -0.00 0.07 0.54 -0.75 4.29 4.15 2ppqA1 GLU 89 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.03 2ppqA1 GLU 89 HB3 0.01 -0.09 0.15 -0.04 1.99 2.02 2ppqA1 GLU 89 HG2 -0.02 0.09 -0.00 -0.04 2.34 2.37 2ppqA1 GLU 89 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 2ppqA1 LEU 90 H 0.03 0.06 0.18 -0.55 8.37 8.09 2ppqA1 LEU 90 HA 0.05 0.18 0.55 -0.75 4.35 4.38 2ppqA1 LEU 90 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 2ppqA1 LEU 90 HB3 0.04 -0.07 0.11 -0.04 1.64 1.68 2ppqA1 LEU 90 HG 0.08 -0.01 -0.20 -0.04 1.64 1.47 2ppqA1 LEU 90 HD13 0.07 0.02 -0.01 -0.04 0.93 0.97 2ppqA1 LEU 90 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 2ppqA1 LEU 91 H 0.06 0.04 0.08 -0.55 8.37 8.00 2ppqA1 LEU 91 HA 0.20 0.27 0.98 -0.75 4.35 5.04 2ppqA1 LEU 91 HB2 0.09 -0.09 0.06 -0.04 1.64 1.66 2ppqA1 LEU 91 HB3 0.16 0.15 0.15 -0.04 1.64 2.05 2ppqA1 LEU 91 HG 0.08 -0.07 -0.39 -0.04 1.64 1.22 2ppqA1 LEU 91 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2ppqA1 LEU 91 HD23 0.16 0.01 -0.15 -0.04 0.89 0.87 2ppqA1 GLY 92 H 0.33 0.64 0.32 -0.55 8.43 9.17 2ppqA1 GLY 92 HA2 0.15 0.14 0.76 -0.51 4.01 4.55 2ppqA1 GLY 92 HA3 0.41 0.03 0.38 -0.51 4.01 4.32 2ppqA1 GLU 93 H 0.27 0.24 0.17 -0.55 8.60 8.73 2ppqA1 GLU 93 HA 0.10 0.32 0.82 -0.75 4.29 4.78 2ppqA1 GLU 93 HB2 0.09 0.01 -0.18 -0.04 2.09 1.97 2ppqA1 GLU 93 HB3 0.08 -0.08 -0.02 -0.04 1.99 1.93 2ppqA1 GLU 93 HG2 0.04 -0.16 -0.34 -0.04 2.34 1.83 2ppqA1 GLU 93 HG3 0.05 0.15 -0.39 -0.04 2.34 2.11 2ppqA1 LEU 94 H -0.02 0.78 0.08 -0.55 8.37 8.67 2ppqA1 LEU 94 HA -0.06 0.05 0.65 -0.75 4.35 4.25 2ppqA1 LEU 94 HB2 -0.33 0.05 -0.15 -0.04 1.64 1.17 2ppqA1 LEU 94 HB3 -0.24 0.01 -0.21 -0.04 1.64 1.16 2ppqA1 LEU 94 HG -0.78 0.07 -0.22 -0.04 1.64 0.67 2ppqA1 LEU 94 HD13 -0.70 -0.00 -0.19 -0.04 0.93 -0.01 2ppqA1 LEU 94 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.66 2ppqA1 SER 95 H -0.04 0.10 0.07 -0.55 8.46 8.04 2ppqA1 SER 95 HA -0.01 -0.00 0.32 -0.75 4.49 4.04 2ppqA1 SER 95 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 2ppqA1 SER 95 HB3 -0.05 -0.10 0.12 -0.04 3.93 3.86 2ppqA1 GLY 96 H 0.00 0.03 -0.32 -0.55 8.43 7.60 2ppqA1 GLY 96 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 2ppqA1 GLY 96 HA3 0.01 0.14 0.44 -0.51 4.01 4.09 2ppqA1 ARG 97 H 0.00 0.47 -0.46 -0.55 8.46 7.92 2ppqA1 ARG 97 HA 0.04 0.13 0.55 -0.75 4.34 4.30 2ppqA1 ARG 97 HB2 -0.00 0.03 0.02 -0.04 1.90 1.91 2ppqA1 ARG 97 HB3 0.04 0.15 -0.02 -0.04 1.80 1.92 2ppqA1 ARG 97 HG2 0.02 0.00 -0.23 -0.04 1.67 1.42 2ppqA1 ARG 97 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.58 2ppqA1 ARG 97 HD2 0.01 0.04 0.05 -0.04 3.22 3.29 2ppqA1 ARG 97 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2ppqA1 PRO 98 HA 0.13 0.21 0.82 -0.51 4.44 5.09 2ppqA1 PRO 98 HB2 0.25 -0.04 0.08 -0.04 2.28 2.53 2ppqA1 PRO 98 HB3 0.11 0.03 0.15 -0.04 2.02 2.28 2ppqA1 PRO 98 HG2 0.08 0.02 0.16 -0.04 2.03 2.25 2ppqA1 PRO 98 HG3 0.07 0.03 0.15 -0.04 2.03 2.24 2ppqA1 PRO 98 HD2 0.10 0.34 0.39 -0.04 3.68 4.47 2ppqA1 PRO 98 HD3 0.06 0.14 0.29 -0.04 3.65 4.10 2ppqA1 ALA 99 H 0.21 0.61 0.22 -0.55 8.40 8.90 2ppqA1 ALA 99 HA 0.07 0.37 0.99 -0.75 4.34 5.01 2ppqA1 ALA 99 HB3 -0.16 -0.03 -0.26 -0.04 1.41 0.91 2ppqA1 ALA 100 H 0.11 0.53 0.29 -0.55 8.40 8.79 2ppqA1 ALA 100 HA 0.37 0.12 0.82 -0.75 4.34 4.89 2ppqA1 ALA 100 HB3 0.35 0.04 -0.03 -0.04 1.41 1.72 2ppqA1 LEU 101 H 0.05 0.21 0.14 -0.55 8.37 8.23 2ppqA1 LEU 101 HA 0.03 0.24 1.02 -0.75 4.35 4.88 2ppqA1 LEU 101 HB2 -0.72 0.03 0.09 -0.04 1.64 1.00 2ppqA1 LEU 101 HB3 -0.17 0.02 -0.09 -0.04 1.64 1.36 2ppqA1 LEU 101 HG -0.19 -0.05 -0.12 -0.04 1.64 1.24 2ppqA1 LEU 101 HD13 -0.54 0.00 -0.12 -0.04 0.93 0.23 2ppqA1 LEU 101 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 2ppqA1 ILE 102 H 0.08 0.67 0.36 -0.55 8.25 8.80 2ppqA1 ILE 102 HA 0.09 0.21 0.87 -0.75 4.18 4.60 2ppqA1 ILE 102 HB 0.13 -0.04 -0.01 -0.04 1.89 1.93 2ppqA1 ILE 102 HG12 0.16 0.08 -0.24 -0.04 1.49 1.45 2ppqA1 ILE 102 HG13 0.16 -0.13 -0.88 -0.04 1.21 0.31 2ppqA1 ILE 102 HG23 0.10 0.06 -0.23 -0.04 0.93 0.82 2ppqA1 ILE 102 HD13 0.24 -0.02 -0.18 -0.04 0.88 0.88 2ppqA1 SER 103 H 0.08 0.59 0.23 -0.55 8.46 8.82 2ppqA1 SER 103 HA 0.12 0.06 0.50 -0.75 4.49 4.41 2ppqA1 SER 103 HB2 0.09 0.03 0.12 -0.04 3.95 4.15 2ppqA1 SER 103 HB3 0.07 0.11 0.18 -0.04 3.93 4.25 2ppqA1 PHE 104 H 0.25 0.20 0.16 -0.55 8.34 8.40 2ppqA1 PHE 104 HA 0.12 0.12 0.65 -0.75 4.62 4.75 2ppqA1 PHE 104 HB2 0.09 -0.03 -0.37 -0.04 3.15 2.80 2ppqA1 PHE 104 HB3 0.07 0.02 0.00 -0.04 3.06 3.11 2ppqA1 PHE 104 HD2 0.10 -0.04 -0.28 -0.04 7.28 7.02 2ppqA1 PHE 104 HE2 0.08 -0.08 -0.14 -0.04 7.38 7.21 2ppqA1 PHE 104 HZ 0.06 -0.03 -0.07 -0.04 7.32 7.23 2ppqA1 LEU 105 H -0.28 0.18 0.03 -0.55 8.37 7.75 2ppqA1 LEU 105 HA 0.01 0.14 0.81 -0.75 4.35 4.56 2ppqA1 LEU 105 HB2 0.08 -0.03 -0.08 -0.04 1.64 1.56 2ppqA1 LEU 105 HB3 0.10 0.15 -0.15 -0.04 1.64 1.70 2ppqA1 LEU 105 HG -0.01 -0.04 -0.26 -0.04 1.64 1.29 2ppqA1 LEU 105 HD13 -0.03 0.01 -0.26 -0.04 0.93 0.61 2ppqA1 LEU 105 HD23 0.03 0.04 -0.34 -0.04 0.89 0.57 2ppqA1 GLU 106 H 0.06 0.11 0.04 -0.55 8.60 8.27 2ppqA1 GLU 106 HA 0.03 0.00 0.54 -0.75 4.29 4.11 2ppqA1 GLU 106 HB2 0.07 0.02 0.01 -0.04 2.09 2.15 2ppqA1 GLU 106 HB3 0.07 0.00 0.01 -0.04 1.99 2.03 2ppqA1 GLU 106 HG2 0.22 0.00 -0.02 -0.04 2.34 2.50 2ppqA1 GLU 106 HG3 0.18 0.04 -0.03 -0.04 2.34 2.49 2ppqA1 GLY 107 H -0.04 0.10 0.03 -0.55 8.43 7.96 2ppqA1 GLY 107 HA2 -0.03 0.09 0.18 -0.51 4.01 3.74 2ppqA1 GLY 107 HA3 -0.00 0.16 0.46 -0.51 4.01 4.12 2ppqA1 TRP 109 HA 0.32 0.15 0.41 -0.75 4.62 4.74 2ppqA1 TRP 109 HB2 0.19 0.28 0.11 -0.04 3.23 3.77 2ppqA1 TRP 109 HB3 0.39 0.02 -0.03 -0.04 3.23 3.56 2ppqA1 TRP 109 HD1 0.19 0.02 0.04 -0.04 7.22 7.43 2ppqA1 TRP 109 HE1 0.05 -0.03 -0.00 -0.04 10.20 10.18 2ppqA1 TRP 109 HE3 -0.00 0.18 -0.60 -0.04 7.59 7.13 2ppqA1 TRP 109 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 2ppqA1 TRP 109 HZ3 -0.06 0.08 -0.15 -0.04 7.13 6.96 2ppqA1 TRP 109 HH2 -0.03 -0.01 -0.04 -0.04 7.19 7.07 2ppqA1 LEU 110 H 0.43 0.23 0.10 -0.55 8.37 8.59 2ppqA1 LEU 110 HA -0.15 0.02 0.53 -0.75 4.35 4.00 2ppqA1 LEU 110 HB2 0.08 0.04 0.09 -0.04 1.64 1.81 2ppqA1 LEU 110 HB3 -0.16 -0.11 -0.17 -0.04 1.64 1.15 2ppqA1 LEU 110 HG -0.07 0.06 -0.02 -0.04 1.64 1.57 2ppqA1 LEU 110 HD13 -1.41 -0.01 -0.05 -0.04 0.93 -0.57 2ppqA1 LEU 110 HD23 -0.26 0.03 -0.11 -0.04 0.89 0.51 2ppqA1 ARG 111 H -0.29 0.16 0.19 -0.55 8.46 7.97 2ppqA1 ARG 111 HA 0.02 0.14 0.60 -0.75 4.34 4.34 2ppqA1 ARG 111 HB2 -0.22 -0.05 0.14 -0.04 1.90 1.73 2ppqA1 ARG 111 HB3 -0.11 -0.01 0.03 -0.04 1.80 1.66 2ppqA1 ARG 111 HG2 -0.30 -0.03 0.03 -0.04 1.67 1.34 2ppqA1 ARG 111 HG3 -0.40 0.02 0.03 -0.04 1.67 1.27 2ppqA1 ARG 111 HD2 -1.49 0.08 -0.13 -0.04 3.22 1.64 2ppqA1 ARG 111 HD3 -0.60 -0.03 0.09 -0.04 3.22 2.64 2ppqA1 LYS 112 H -0.09 0.02 -0.16 -0.55 8.42 7.64 2ppqA1 LYS 112 HA -0.00 0.26 0.83 -0.75 4.32 4.65 2ppqA1 LYS 112 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.86 2ppqA1 LYS 112 HB3 -0.01 0.00 0.09 -0.04 1.79 1.83 2ppqA1 LYS 112 HG2 -0.05 -0.08 -0.30 -0.04 1.46 0.99 2ppqA1 LYS 112 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 2ppqA1 LYS 112 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2ppqA1 LYS 112 HD3 -0.01 0.30 -0.05 -0.04 1.68 1.88 2ppqA1 LYS 112 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2ppqA1 LYS 112 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.87 2ppqA1 PRO 113 HA 0.00 -0.02 0.46 -0.51 4.44 4.38 2ppqA1 PRO 113 HB2 0.41 0.03 -0.07 -0.04 2.28 2.61 2ppqA1 PRO 113 HB3 0.31 0.02 0.04 -0.04 2.02 2.35 2ppqA1 PRO 113 HG2 0.11 0.06 0.03 -0.04 2.03 2.18 2ppqA1 PRO 113 HG3 -0.04 0.10 0.01 -0.04 2.03 2.06 2ppqA1 PRO 113 HD2 0.02 0.17 -0.04 -0.04 3.68 3.79 2ppqA1 PRO 113 HD3 0.02 0.26 -0.51 -0.04 3.65 3.38 2ppqA1 GLU 114 H 0.69 0.07 0.22 -0.55 8.60 9.03 2ppqA1 GLU 114 HA 0.07 0.24 0.76 -0.75 4.29 4.60 2ppqA1 GLU 114 HB2 -0.09 -0.08 0.10 -0.04 2.09 1.99 2ppqA1 GLU 114 HB3 -0.02 -0.07 0.15 -0.04 1.99 2.01 2ppqA1 GLU 114 HG2 0.03 0.03 -0.03 -0.04 2.34 2.34 2ppqA1 GLU 114 HG3 0.12 0.18 -0.16 -0.04 2.34 2.44 2ppqA1 ALA 115 H -0.01 0.19 0.13 -0.55 8.40 8.16 2ppqA1 ALA 115 HA 0.02 0.12 0.30 -0.75 4.34 4.03 2ppqA1 ALA 115 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.34 2ppqA1 LYS 116 H -0.13 0.06 -0.23 -0.55 8.42 7.57 2ppqA1 LYS 116 HA -0.08 0.10 0.32 -0.75 4.32 3.91 2ppqA1 LYS 116 HB2 -0.13 0.08 0.07 -0.04 1.87 1.86 2ppqA1 LYS 116 HB3 -0.13 -0.01 0.08 -0.04 1.79 1.69 2ppqA1 LYS 116 HG2 -0.49 -0.15 -0.00 -0.04 1.46 0.78 2ppqA1 LYS 116 HG3 -0.60 0.10 -0.17 -0.04 1.46 0.74 2ppqA1 LYS 116 HD2 -0.14 0.05 -0.01 -0.04 1.69 1.54 2ppqA1 LYS 116 HD3 -0.14 -0.01 0.01 -0.04 1.68 1.50 2ppqA1 LYS 116 HE2 -0.23 -0.04 -0.00 -0.04 2.99 2.68 2ppqA1 LYS 116 HE3 -0.27 0.03 -0.02 -0.04 2.99 2.69 2ppqA1 HIS 117 H -0.25 0.17 -0.29 -0.55 8.41 7.49 2ppqA1 HIS 117 HA 0.07 0.14 0.55 -0.75 4.63 4.63 2ppqA1 HIS 117 HB2 -0.02 0.11 0.12 -0.04 3.26 3.43 2ppqA1 HIS 117 HB3 -0.34 0.06 0.02 -0.04 3.20 2.90 2ppqA1 HIS 117 HD2 -0.29 0.13 -0.02 -0.04 6.97 6.74 2ppqA1 HIS 117 HE1 -0.09 0.05 0.01 -0.04 7.75 7.67 2ppqA1 CYS 118 H 0.05 0.32 -0.14 -0.55 8.50 8.18 2ppqA1 CYS 118 HA -0.33 0.06 0.39 -0.75 4.58 3.95 2ppqA1 CYS 118 HB2 -0.01 0.12 0.17 -0.04 2.97 3.21 2ppqA1 CYS 118 HB3 -0.05 0.01 0.01 -0.04 2.97 2.90 2ppqA1 ARG 119 H -0.03 0.33 -0.34 -0.55 8.46 7.87 2ppqA1 ARG 119 HA -0.04 0.21 0.34 -0.75 4.34 4.10 2ppqA1 ARG 119 HB2 -0.03 -0.07 0.08 -0.04 1.90 1.84 2ppqA1 ARG 119 HB3 -0.02 0.17 0.12 -0.04 1.80 2.03 2ppqA1 ARG 119 HG2 -0.02 0.01 -0.17 -0.04 1.67 1.45 2ppqA1 ARG 119 HG3 -0.01 0.02 0.08 -0.04 1.67 1.71 2ppqA1 ARG 119 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2ppqA1 ARG 119 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 2ppqA1 GLU 120 H 0.03 0.32 -0.13 -0.55 8.60 8.27 2ppqA1 GLU 120 HA -0.03 0.03 0.51 -0.75 4.29 4.05 2ppqA1 GLU 120 HB2 0.27 0.16 0.20 -0.04 2.09 2.68 2ppqA1 GLU 120 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 2ppqA1 GLU 120 HG2 0.11 0.14 0.16 -0.04 2.34 2.71 2ppqA1 GLU 120 HG3 0.20 0.06 0.15 -0.04 2.34 2.71 2ppqA1 VAL 121 H -0.15 0.43 -0.24 -0.55 8.24 7.73 2ppqA1 VAL 121 HA -0.26 0.03 0.32 -0.75 4.13 3.46 2ppqA1 VAL 121 HB -0.68 0.12 0.14 -0.04 2.12 1.65 2ppqA1 VAL 121 HG13 -0.85 -0.01 -0.14 -0.04 0.97 -0.07 2ppqA1 VAL 121 HG23 -1.07 0.05 -0.06 -0.04 0.95 -0.17 2ppqA1 GLY 122 H -0.16 0.51 -0.09 -0.55 8.43 8.15 2ppqA1 GLY 122 HA2 0.00 -0.04 0.46 -0.51 4.01 3.92 2ppqA1 GLY 122 HA3 -0.01 0.20 0.38 -0.51 4.01 4.08 2ppqA1 LYS 123 H -0.07 0.55 -0.21 -0.55 8.42 8.14 2ppqA1 LYS 123 HA -0.12 0.15 0.36 -0.75 4.32 3.96 2ppqA1 LYS 123 HB2 -0.07 0.09 0.16 -0.04 1.87 2.00 2ppqA1 LYS 123 HB3 -0.07 -0.04 -0.04 -0.04 1.79 1.60 2ppqA1 LYS 123 HG2 -0.05 0.11 0.05 -0.04 1.46 1.52 2ppqA1 LYS 123 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 2ppqA1 LYS 123 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 2ppqA1 LYS 123 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2ppqA1 LYS 123 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2ppqA1 LYS 123 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2ppqA1 ALA 124 H -0.11 0.60 -0.12 -0.55 8.40 8.22 2ppqA1 ALA 124 HA -0.09 0.00 0.41 -0.75 4.34 3.91 2ppqA1 ALA 124 HB3 -0.12 -0.00 0.00 -0.04 1.41 1.25 2ppqA1 LEU 125 H -0.12 0.58 -0.10 -0.55 8.37 8.18 2ppqA1 LEU 125 HA -0.15 0.01 0.49 -0.75 4.35 3.94 2ppqA1 LEU 125 HB2 -0.09 0.04 0.10 -0.04 1.64 1.64 2ppqA1 LEU 125 HB3 0.07 0.04 0.10 -0.04 1.64 1.82 2ppqA1 LEU 125 HG -0.43 0.06 -0.11 -0.04 1.64 1.11 2ppqA1 LEU 125 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 2ppqA1 LEU 125 HD23 0.06 -0.05 -0.19 -0.04 0.89 0.67 2ppqA1 ALA 126 H -0.26 0.49 -0.10 -0.55 8.40 7.98 2ppqA1 ALA 126 HA -0.47 -0.05 0.46 -0.75 4.34 3.53 2ppqA1 ALA 126 HB3 -0.89 0.00 0.15 -0.04 1.41 0.63 2ppqA1 ALA 127 H -0.17 0.46 -0.22 -0.55 8.40 7.93 2ppqA1 ALA 127 HA -0.07 -0.02 0.22 -0.75 4.34 3.72 2ppqA1 ALA 127 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2ppqA1 HIS 129 HA 0.12 -0.01 0.37 -0.75 4.63 4.36 2ppqA1 HIS 129 HB2 0.07 0.12 0.13 -0.04 3.26 3.54 2ppqA1 HIS 129 HB3 0.12 -0.13 -0.04 -0.04 3.20 3.11 2ppqA1 HIS 129 HD2 0.17 0.12 0.18 -0.04 6.97 7.40 2ppqA1 HIS 129 HE1 0.17 -0.04 -0.02 -0.04 7.75 7.81 2ppqA1 LEU 130 H 0.08 0.71 -0.51 -0.55 8.37 8.10 2ppqA1 LEU 130 HA 0.08 -0.06 0.52 -0.75 4.35 4.14 2ppqA1 LEU 130 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 2ppqA1 LEU 130 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 2ppqA1 LEU 130 HG -0.00 0.16 -0.01 -0.04 1.64 1.75 2ppqA1 LEU 130 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 2ppqA1 LEU 130 HD23 0.03 -0.04 0.02 -0.04 0.89 0.85 2ppqA1 ALA 131 H 0.06 0.68 0.36 -0.55 8.40 8.95 2ppqA1 ALA 131 HA 0.05 0.05 0.49 -0.75 4.34 4.18 2ppqA1 ALA 131 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2ppqA1 SER 132 H 0.13 0.21 -0.45 -0.55 8.46 7.80 2ppqA1 SER 132 HA 0.14 0.08 0.31 -0.75 4.49 4.26 2ppqA1 SER 132 HB2 0.10 -0.10 0.12 -0.04 3.95 4.02 2ppqA1 SER 132 HB3 0.14 0.04 0.03 -0.04 3.93 4.10 2ppqA1 GLU 133 H 0.13 0.34 -0.43 -0.55 8.60 8.09 2ppqA1 GLU 133 HA 0.09 -0.08 0.56 -0.75 4.29 4.12 2ppqA1 GLU 133 HB2 0.09 0.10 0.20 -0.04 2.09 2.44 2ppqA1 GLU 133 HB3 0.09 0.06 0.10 -0.04 1.99 2.20 2ppqA1 GLU 133 HG2 0.06 -0.10 0.10 -0.04 2.34 2.36 2ppqA1 GLU 133 HG3 0.06 -0.03 0.09 -0.04 2.34 2.42 2ppqA1 GLY 134 H 0.07 0.09 0.18 -0.55 8.43 8.22 2ppqA1 GLY 134 HA2 0.07 -0.08 0.31 -0.51 4.01 3.79 2ppqA1 GLY 134 HA3 0.17 0.18 0.60 -0.51 4.01 4.44 2ppqA1 PHE 135 H -0.03 0.43 -0.24 -0.55 8.34 7.95 2ppqA1 PHE 135 HA -0.39 0.04 0.65 -0.75 4.62 4.17 2ppqA1 PHE 135 HB2 -1.15 0.09 0.03 -0.04 3.15 2.08 2ppqA1 PHE 135 HB3 -0.30 0.07 0.15 -0.04 3.06 2.95 2ppqA1 PHE 135 HD2 -0.25 0.01 -0.04 -0.04 7.28 6.96 2ppqA1 PHE 135 HE2 -0.64 0.01 -0.15 -0.04 7.38 6.56 2ppqA1 PHE 135 HZ -0.34 0.08 -0.03 -0.04 7.32 6.99 2ppqA1 GLU 136 H -0.55 0.09 0.14 -0.55 8.60 7.74 2ppqA1 GLU 136 HA -0.18 0.25 0.74 -0.75 4.29 4.35 2ppqA1 GLU 136 HB2 -0.16 -0.00 0.03 -0.04 2.09 1.91 2ppqA1 GLU 136 HB3 -0.11 -0.06 0.07 -0.04 1.99 1.85 2ppqA1 GLU 136 HG2 -0.07 0.26 -0.24 -0.04 2.34 2.25 2ppqA1 GLU 136 HG3 -0.05 -0.05 -0.06 -0.04 2.34 2.14 2ppqA1 ILE 137 H -1.20 0.06 -0.02 -0.55 8.25 6.54 2ppqA1 ILE 137 HA -0.16 0.04 0.61 -0.75 4.18 3.92 2ppqA1 ILE 137 HB -0.31 0.04 0.01 -0.04 1.89 1.59 2ppqA1 ILE 137 HG12 -0.15 -0.01 -0.02 -0.04 1.49 1.27 2ppqA1 ILE 137 HG13 -0.48 -0.08 0.02 -0.04 1.21 0.62 2ppqA1 ILE 137 HG23 0.10 0.02 -0.06 -0.04 0.93 0.94 2ppqA1 ILE 137 HD13 0.02 0.02 -0.11 -0.04 0.88 0.77 2ppqA1 LYS 138 H -0.03 0.12 0.17 -0.55 8.42 8.13 2ppqA1 LYS 138 HA 0.07 0.18 0.82 -0.75 4.32 4.64 2ppqA1 LYS 138 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.81 2ppqA1 LYS 138 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.64 2ppqA1 LYS 138 HG2 -0.04 0.14 -0.11 -0.04 1.46 1.41 2ppqA1 LYS 138 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 2ppqA1 LYS 138 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.51 2ppqA1 LYS 138 HD3 0.03 0.02 -0.09 -0.04 1.68 1.60 2ppqA1 LYS 138 HE2 -0.05 0.11 -0.40 -0.04 2.99 2.61 2ppqA1 LYS 138 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.79 2ppqA1 ARG 139 H -0.23 0.17 0.03 -0.55 8.46 7.88 2ppqA1 ARG 139 HA -0.29 0.16 0.59 -0.75 4.34 4.04 2ppqA1 ARG 139 HB2 -1.24 0.05 -0.16 -0.04 1.90 0.51 2ppqA1 ARG 139 HB3 -1.43 -0.04 0.08 -0.04 1.80 0.37 2ppqA1 ARG 139 HG2 -0.30 0.15 -0.15 -0.04 1.67 1.34 2ppqA1 ARG 139 HG3 -0.36 -0.05 0.05 -0.04 1.67 1.27 2ppqA1 ARG 139 HD2 -0.67 -0.08 -0.02 -0.04 3.22 2.41 2ppqA1 ARG 139 HD3 -0.31 0.35 0.00 -0.04 3.22 3.23 2ppqA1 PRO 140 HA -0.07 0.10 0.63 -0.51 4.44 4.59 2ppqA1 PRO 140 HB2 -0.08 0.04 -0.10 -0.04 2.28 2.10 2ppqA1 PRO 140 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 2ppqA1 PRO 140 HG2 -0.08 0.04 0.03 -0.04 2.03 1.98 2ppqA1 PRO 140 HG3 -0.07 0.03 0.02 -0.04 2.03 1.96 2ppqA1 PRO 140 HD2 -0.13 0.12 0.14 -0.04 3.68 3.77 2ppqA1 PRO 140 HD3 -0.12 0.14 -0.03 -0.04 3.65 3.60 2ppqA1 ASN 141 H -0.04 0.20 0.20 -0.55 8.53 8.34 2ppqA1 ASN 141 HA 0.03 0.19 0.52 -0.75 4.76 4.75 2ppqA1 ASN 141 HB2 0.03 0.15 0.07 -0.04 2.88 3.08 2ppqA1 ASN 141 HB3 -0.08 -0.13 0.10 -0.04 2.79 2.64 2ppqA1 ASN 141 HD21 0.31 0.11 -0.17 -0.04 7.03 7.24 2ppqA1 ASN 141 HD22 0.08 -0.06 -0.09 -0.04 7.74 7.63 2ppqA1 ALA 142 H 0.03 0.32 0.15 -0.55 8.40 8.36 2ppqA1 ALA 142 HA -0.06 0.08 0.57 -0.75 4.34 4.18 2ppqA1 ALA 142 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 2ppqA1 LEU 143 H 0.02 0.07 -0.32 -0.55 8.37 7.59 2ppqA1 LEU 143 HA -0.00 0.17 0.75 -0.75 4.35 4.51 2ppqA1 LEU 143 HB2 0.15 0.03 0.05 -0.04 1.64 1.83 2ppqA1 LEU 143 HB3 0.15 0.02 0.15 -0.04 1.64 1.91 2ppqA1 LEU 143 HG 0.13 -0.06 -0.33 -0.04 1.64 1.34 2ppqA1 LEU 143 HD13 0.24 0.02 -0.03 -0.04 0.93 1.12 2ppqA1 LEU 143 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 2ppqA1 SER 144 H -0.33 0.15 -0.38 -0.55 8.46 7.36 2ppqA1 SER 144 HA -0.92 0.26 0.69 -0.75 4.49 3.77 2ppqA1 SER 144 HB2 -0.35 0.05 0.04 -0.04 3.95 3.65 2ppqA1 SER 144 HB3 -0.48 0.04 0.09 -0.04 3.93 3.53 2ppqA1 VAL 145 H -1.40 0.21 0.10 -0.55 8.24 6.59 2ppqA1 VAL 145 HA -1.61 0.08 0.21 -0.75 4.13 2.05 2ppqA1 VAL 145 HB -0.57 -0.01 0.14 -0.04 2.12 1.63 2ppqA1 VAL 145 HG13 -0.22 0.03 -0.08 -0.04 0.97 0.66 2ppqA1 VAL 145 HG23 -1.19 0.03 0.05 -0.04 0.95 -0.20 2ppqA1 ASP 146 H -0.44 0.11 -0.15 -0.55 8.40 7.37 2ppqA1 ASP 146 HA -0.16 0.07 0.36 -0.75 4.63 4.15 2ppqA1 ASP 146 HB2 -0.19 0.02 0.06 -0.04 2.71 2.55 2ppqA1 ASP 146 HB3 -0.12 0.05 0.00 -0.04 2.70 2.59 2ppqA1 GLY 147 H -0.32 0.09 -0.25 -0.55 8.43 7.40 2ppqA1 GLY 147 HA2 -0.06 0.03 0.51 -0.51 4.01 3.98 2ppqA1 GLY 147 HA3 -0.10 0.31 0.36 -0.51 4.01 4.07 2ppqA1 TRP 148 H -0.37 0.53 -0.21 -0.55 7.97 7.36 2ppqA1 TRP 148 HA -0.02 0.04 0.43 -0.75 4.62 4.31 2ppqA1 TRP 148 HB2 -0.12 0.10 0.02 -0.04 3.23 3.19 2ppqA1 TRP 148 HB3 -0.06 -0.05 -0.06 -0.04 3.23 3.01 2ppqA1 TRP 148 HD1 -0.10 -0.05 -0.18 -0.04 7.22 6.85 2ppqA1 TRP 148 HE1 -0.14 0.32 -0.07 -0.04 10.20 10.27 2ppqA1 TRP 148 HE3 -0.28 0.02 -0.07 -0.04 7.59 7.23 2ppqA1 TRP 148 HZ2 -0.30 0.03 -0.10 -0.04 7.44 7.03 2ppqA1 TRP 148 HZ3 -0.75 0.01 -0.08 -0.04 7.13 6.28 2ppqA1 TRP 148 HH2 -1.76 -0.02 -0.04 -0.04 7.19 5.33 2ppqA1 LYS 149 H 0.07 0.52 -0.17 -0.55 8.42 8.28 2ppqA1 LYS 149 HA 0.23 -0.02 0.41 -0.75 4.32 4.19 2ppqA1 LYS 149 HB2 0.02 0.18 0.16 -0.04 1.87 2.18 2ppqA1 LYS 149 HB3 0.08 -0.05 0.02 -0.04 1.79 1.79 2ppqA1 LYS 149 HG2 0.10 -0.06 -0.01 -0.04 1.46 1.45 2ppqA1 LYS 149 HG3 0.02 0.22 0.05 -0.04 1.46 1.70 2ppqA1 LYS 149 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2ppqA1 LYS 149 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 2ppqA1 LYS 149 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 2ppqA1 LYS 149 HE3 -0.05 -0.03 -0.10 -0.04 2.99 2.77 2ppqA1 VAL 150 H 0.04 0.44 -0.11 -0.55 8.24 8.05 2ppqA1 VAL 150 HA 0.02 -0.00 0.46 -0.75 4.13 3.85 2ppqA1 VAL 150 HB -0.01 0.12 0.20 -0.04 2.12 2.38 2ppqA1 VAL 150 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.79 2ppqA1 VAL 150 HG23 -0.02 0.05 0.06 -0.04 0.95 0.99 2ppqA1 LEU 151 H 0.08 0.65 -0.05 -0.55 8.37 8.50 2ppqA1 LEU 151 HA -0.08 0.02 0.34 -0.75 4.35 3.88 2ppqA1 LEU 151 HB2 0.15 0.07 0.14 -0.04 1.64 1.96 2ppqA1 LEU 151 HB3 0.10 -0.02 -0.07 -0.04 1.64 1.61 2ppqA1 LEU 151 HG -0.03 0.01 0.03 -0.04 1.64 1.61 2ppqA1 LEU 151 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 2ppqA1 LEU 151 HD23 -0.19 0.01 -0.03 -0.04 0.89 0.63 2ppqA1 TRP 152 H 0.34 0.65 -0.18 -0.55 7.97 8.23 2ppqA1 TRP 152 HA 0.07 0.00 0.45 -0.75 4.62 4.40 2ppqA1 TRP 152 HB2 0.10 0.04 0.07 -0.04 3.23 3.39 2ppqA1 TRP 152 HB3 0.08 0.08 0.14 -0.04 3.23 3.48 2ppqA1 TRP 152 HD1 0.06 0.03 -0.08 -0.04 7.22 7.19 2ppqA1 TRP 152 HE1 0.05 -0.01 -0.04 -0.04 10.20 10.16 2ppqA1 TRP 152 HE3 0.13 0.07 -0.03 -0.04 7.59 7.71 2ppqA1 TRP 152 HZ2 0.06 0.04 0.10 -0.04 7.44 7.60 2ppqA1 TRP 152 HZ3 0.20 0.03 -0.11 -0.04 7.13 7.21 2ppqA1 TRP 152 HH2 0.11 -0.08 -0.12 -0.04 7.19 7.05 2ppqA1 ASP 153 H 0.14 0.73 0.01 -0.55 8.40 8.73 2ppqA1 ASP 153 HA -0.19 -0.07 0.44 -0.75 4.63 4.06 2ppqA1 ASP 153 HB2 0.03 0.26 0.25 -0.04 2.71 3.21 2ppqA1 ASP 153 HB3 -0.02 -0.01 -0.05 -0.04 2.70 2.58 2ppqA1 LYS 154 H -0.02 0.47 -0.38 -0.55 8.42 7.93 2ppqA1 LYS 154 HA -0.02 0.04 0.59 -0.75 4.32 4.17 2ppqA1 LYS 154 HB2 -0.02 0.15 0.11 -0.04 1.87 2.07 2ppqA1 LYS 154 HB3 0.15 -0.03 0.04 -0.04 1.79 1.91 2ppqA1 LYS 154 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 2ppqA1 LYS 154 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.31 2ppqA1 LYS 154 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 2ppqA1 LYS 154 HD3 -0.08 0.16 -0.11 -0.04 1.68 1.61 2ppqA1 LYS 154 HE2 -0.42 0.03 -0.04 -0.04 2.99 2.52 2ppqA1 LYS 154 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2ppqA1 SER 155 H -0.16 0.45 -0.21 -0.55 8.46 7.99 2ppqA1 SER 155 HA -0.03 0.18 0.84 -0.75 4.49 4.72 2ppqA1 SER 155 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 2ppqA1 SER 155 HB3 0.03 -0.10 -0.01 -0.04 3.93 3.80 2ppqA1 GLU 156 H -0.58 0.47 0.03 -0.55 8.60 7.97 2ppqA1 GLU 156 HA -1.43 -0.04 0.29 -0.75 4.29 2.35 2ppqA1 GLU 156 HB2 -1.39 0.14 0.05 -0.04 2.09 0.84 2ppqA1 GLU 156 HB3 -0.48 0.07 0.13 -0.04 1.99 1.66 2ppqA1 GLU 156 HG2 -0.23 -0.02 -0.17 -0.04 2.34 1.88 2ppqA1 GLU 156 HG3 -0.36 -0.09 0.02 -0.04 2.34 1.87 2ppqA1 GLU 157 H -0.21 0.23 -0.19 -0.55 8.60 7.87 2ppqA1 GLU 157 HA -0.09 0.04 0.34 -0.75 4.29 3.83 2ppqA1 GLU 157 HB2 -0.07 0.08 0.03 -0.04 2.09 2.08 2ppqA1 GLU 157 HB3 -0.05 -0.00 0.07 -0.04 1.99 1.97 2ppqA1 GLU 157 HG2 -0.12 0.02 0.04 -0.04 2.34 2.23 2ppqA1 GLU 157 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 2ppqA1 ARG 158 H -0.10 0.34 -0.28 -0.55 8.46 7.87 2ppqA1 ARG 158 HA -0.00 0.15 0.92 -0.75 4.34 4.65 2ppqA1 ARG 158 HB2 -0.01 0.13 0.07 -0.04 1.90 2.04 2ppqA1 ARG 158 HB3 0.02 -0.02 0.17 -0.04 1.80 1.93 2ppqA1 ARG 158 HG2 -0.00 -0.00 -0.07 -0.04 1.67 1.55 2ppqA1 ARG 158 HG3 -0.03 -0.09 -0.18 -0.04 1.67 1.34 2ppqA1 ARG 158 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2ppqA1 ARG 158 HD3 -0.01 0.07 0.00 -0.04 3.22 3.25 2ppqA1 ALA 159 H -0.06 0.37 -0.17 -0.55 8.40 7.98 2ppqA1 ALA 159 HA 0.07 0.12 0.32 -0.75 4.34 4.09 2ppqA1 ALA 159 HB3 0.20 0.01 0.01 -0.04 1.41 1.59 2ppqA1 ASP 160 H 0.05 0.19 -0.20 -0.55 8.40 7.89 2ppqA1 ASP 160 HA 0.06 0.17 0.35 -0.75 4.63 4.46 2ppqA1 ASP 160 HB2 0.04 0.13 0.03 -0.04 2.71 2.86 2ppqA1 ASP 160 HB3 0.04 0.03 0.01 -0.04 2.70 2.73 2ppqA1 GLU 161 H 0.05 0.36 -0.43 -0.55 8.60 8.03 2ppqA1 GLU 161 HA 0.06 0.01 0.48 -0.75 4.29 4.08 2ppqA1 GLU 161 HB2 0.11 0.15 0.06 -0.04 2.09 2.37 2ppqA1 GLU 161 HB3 0.12 -0.02 0.04 -0.04 1.99 2.10 2ppqA1 GLU 161 HG2 0.05 -0.08 0.04 -0.04 2.34 2.31 2ppqA1 GLU 161 HG3 0.04 -0.02 0.09 -0.04 2.34 2.42 2ppqA1 VAL 162 H 0.01 0.45 -0.14 -0.55 8.24 8.02 2ppqA1 VAL 162 HA -0.11 0.10 0.63 -0.75 4.13 3.99 2ppqA1 VAL 162 HB -0.10 0.10 0.17 -0.04 2.12 2.24 2ppqA1 VAL 162 HG13 -0.43 -0.03 -0.06 -0.04 0.97 0.41 2ppqA1 VAL 162 HG23 -0.53 0.01 0.02 -0.04 0.95 0.41 2ppqA1 GLU 163 H 0.02 0.25 -0.01 -0.55 8.60 8.31 2ppqA1 GLU 163 HA 0.00 0.10 0.44 -0.75 4.29 4.08 2ppqA1 GLU 163 HB2 -0.03 0.13 -0.12 -0.04 2.09 2.03 2ppqA1 GLU 163 HB3 0.01 -0.11 -0.07 -0.04 1.99 1.78 2ppqA1 GLU 163 HG2 0.01 0.17 -0.22 -0.04 2.34 2.25 2ppqA1 GLU 163 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2ppqA1 LYS 164 H 0.02 0.16 0.12 -0.55 8.42 8.16 2ppqA1 LYS 164 HA 0.03 0.01 0.52 -0.75 4.32 4.13 2ppqA1 LYS 164 HB2 0.02 0.05 0.18 -0.04 1.87 2.07 2ppqA1 LYS 164 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2ppqA1 LYS 164 HG2 0.02 -0.08 0.09 -0.04 1.46 1.45 2ppqA1 LYS 164 HG3 0.02 0.06 0.07 -0.04 1.46 1.58 2ppqA1 LYS 164 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2ppqA1 LYS 164 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2ppqA1 LYS 164 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2ppqA1 LYS 164 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2ppqA1 GLY 165 H 0.04 0.10 0.24 -0.55 8.43 8.27 2ppqA1 GLY 165 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 2ppqA1 GLY 165 HA3 0.02 0.21 0.54 -0.51 4.01 4.27 2ppqA1 LEU 166 H 0.07 0.50 -0.16 -0.55 8.37 8.23 2ppqA1 LEU 166 HA 0.04 0.09 0.24 -0.75 4.35 3.97 2ppqA1 LEU 166 HB2 0.09 0.17 0.02 -0.04 1.64 1.88 2ppqA1 LEU 166 HB3 0.17 -0.08 -0.13 -0.04 1.64 1.56 2ppqA1 LEU 166 HG 0.37 -0.04 -0.19 -0.04 1.64 1.74 2ppqA1 LEU 166 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 2ppqA1 LEU 166 HD23 0.26 0.03 -0.04 -0.04 0.89 1.10 2ppqA1 ARG 167 H 0.17 0.07 -0.13 -0.55 8.46 8.01 2ppqA1 ARG 167 HA 0.65 0.10 0.43 -0.75 4.34 4.77 2ppqA1 ARG 167 HB2 0.17 0.05 0.14 -0.04 1.90 2.22 2ppqA1 ARG 167 HB3 0.14 -0.06 0.09 -0.04 1.80 1.93 2ppqA1 ARG 167 HG2 0.20 -0.01 -0.16 -0.04 1.67 1.66 2ppqA1 ARG 167 HG3 0.26 0.01 0.06 -0.04 1.67 1.96 2ppqA1 ARG 167 HD2 0.01 0.15 0.02 -0.04 3.22 3.36 2ppqA1 ARG 167 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.19 2ppqA1 GLU 168 H 0.10 0.12 -0.30 -0.55 8.60 7.98 2ppqA1 GLU 168 HA 0.09 0.09 0.37 -0.75 4.29 4.08 2ppqA1 GLU 168 HB2 0.04 0.07 0.03 -0.04 2.09 2.19 2ppqA1 GLU 168 HB3 0.04 0.04 0.04 -0.04 1.99 2.06 2ppqA1 GLU 168 HG2 0.07 -0.10 -0.01 -0.04 2.34 2.26 2ppqA1 GLU 168 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 2ppqA1 GLU 169 H 0.03 0.34 -0.20 -0.55 8.60 8.21 2ppqA1 GLU 169 HA -0.05 0.09 0.73 -0.75 4.29 4.31 2ppqA1 GLU 169 HB2 -0.04 0.01 0.06 -0.04 2.09 2.07 2ppqA1 GLU 169 HB3 -0.06 0.08 0.12 -0.04 1.99 2.08 2ppqA1 GLU 169 HG2 -0.18 -0.01 -0.24 -0.04 2.34 1.87 2ppqA1 GLU 169 HG3 -0.11 -0.02 0.03 -0.04 2.34 2.20 2ppqA1 ILE 170 H -0.08 0.42 -0.11 -0.55 8.25 7.93 2ppqA1 ILE 170 HA -0.35 0.06 0.30 -0.75 4.18 3.43 2ppqA1 ILE 170 HB -0.68 0.08 0.13 -0.04 1.89 1.37 2ppqA1 ILE 170 HG12 -0.30 0.11 0.02 -0.04 1.49 1.28 2ppqA1 ILE 170 HG13 -0.42 -0.02 -0.05 -0.04 1.21 0.68 2ppqA1 ILE 170 HG23 -1.40 -0.01 -0.14 -0.04 0.93 -0.67 2ppqA1 ILE 170 HD13 -0.81 -0.01 -0.08 -0.04 0.88 -0.05 2ppqA1 ARG 171 H -0.01 0.46 -0.00 -0.55 8.46 8.36 2ppqA1 ARG 171 HA -0.04 -0.01 0.34 -0.75 4.34 3.88 2ppqA1 ARG 171 HB2 0.12 0.09 0.13 -0.04 1.90 2.20 2ppqA1 ARG 171 HB3 0.12 -0.03 -0.04 -0.04 1.80 1.81 2ppqA1 ARG 171 HG2 0.43 -0.04 0.03 -0.04 1.67 2.05 2ppqA1 ARG 171 HG3 0.61 0.02 0.09 -0.04 1.67 2.35 2ppqA1 ARG 171 HD2 0.26 -0.04 -0.03 -0.04 3.22 3.38 2ppqA1 ARG 171 HD3 0.22 0.03 -0.09 -0.04 3.22 3.33 2ppqA1 PRO 172 HA 0.04 0.04 0.50 -0.51 4.44 4.51 2ppqA1 PRO 172 HB2 -0.03 0.07 -0.06 -0.04 2.28 2.22 2ppqA1 PRO 172 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 2ppqA1 PRO 172 HG2 -0.02 0.14 0.07 -0.04 2.03 2.18 2ppqA1 PRO 172 HG3 0.01 -0.03 0.05 -0.04 2.03 2.03 2ppqA1 PRO 172 HD2 -0.04 0.19 -0.57 -0.04 3.68 3.22 2ppqA1 PRO 172 HD3 0.03 0.04 0.02 -0.04 3.65 3.70 2ppqA1 GLU 173 H -0.09 0.31 -0.41 -0.55 8.60 7.86 2ppqA1 GLU 173 HA 0.01 0.04 0.40 -0.75 4.29 3.98 2ppqA1 GLU 173 HB2 -0.12 0.06 0.08 -0.04 2.09 2.07 2ppqA1 GLU 173 HB3 -0.19 0.11 0.16 -0.04 1.99 2.03 2ppqA1 GLU 173 HG2 -0.16 0.00 -0.06 -0.04 2.34 2.08 2ppqA1 GLU 173 HG3 -0.09 -0.04 -0.28 -0.04 2.34 1.90 2ppqA1 ILE 174 H -0.16 0.73 0.06 -0.55 8.25 8.32 2ppqA1 ILE 174 HA -0.01 0.01 0.45 -0.75 4.18 3.87 2ppqA1 ILE 174 HB -0.30 0.02 0.05 -0.04 1.89 1.62 2ppqA1 ILE 174 HG12 0.09 -0.01 -0.13 -0.04 1.49 1.39 2ppqA1 ILE 174 HG13 0.11 -0.04 -0.01 -0.04 1.21 1.24 2ppqA1 ILE 174 HG23 -0.11 0.03 -0.01 -0.04 0.93 0.81 2ppqA1 ILE 174 HD13 0.10 -0.02 -0.24 -0.04 0.88 0.69 2ppqA1 ASP 175 H 0.04 0.54 -0.19 -0.55 8.40 8.23 2ppqA1 ASP 175 HA 0.07 0.00 0.38 -0.75 4.63 4.33 2ppqA1 ASP 175 HB2 0.09 0.12 0.13 -0.04 2.71 3.01 2ppqA1 ASP 175 HB3 0.09 -0.04 -0.02 -0.04 2.70 2.68 2ppqA1 TYR 176 H 0.21 0.48 -0.22 -0.55 8.29 8.21 2ppqA1 TYR 176 HA 0.18 0.00 0.43 -0.75 4.56 4.42 2ppqA1 TYR 176 HB2 0.06 0.09 0.15 -0.04 3.06 3.32 2ppqA1 TYR 176 HB3 0.06 0.08 0.19 -0.04 2.98 3.26 2ppqA1 TYR 176 HD2 0.09 0.00 -0.08 -0.04 7.15 7.13 2ppqA1 TYR 176 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.68 2ppqA1 LEU 177 H 0.24 0.69 0.00 -0.55 8.37 8.75 2ppqA1 LEU 177 HA 0.30 0.02 0.39 -0.75 4.35 4.30 2ppqA1 LEU 177 HB2 0.21 0.05 0.10 -0.04 1.64 1.95 2ppqA1 LEU 177 HB3 0.38 -0.07 -0.01 -0.04 1.64 1.89 2ppqA1 LEU 177 HG 0.19 0.20 0.05 -0.04 1.64 2.03 2ppqA1 LEU 177 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.61 2ppqA1 LEU 177 HD23 0.36 -0.01 -0.02 -0.04 0.89 1.17 2ppqA1 ALA 178 H 0.13 0.57 -0.22 -0.55 8.40 8.34 2ppqA1 ALA 178 HA 0.04 -0.06 0.42 -0.75 4.34 3.99 2ppqA1 ALA 178 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 2ppqA1 ALA 179 H 0.02 0.49 -0.16 -0.55 8.40 8.21 2ppqA1 ALA 179 HA -0.09 -0.00 0.46 -0.75 4.34 3.95 2ppqA1 ALA 179 HB3 -0.18 -0.01 0.11 -0.04 1.41 1.29 2ppqA1 HIS 180 H 0.03 0.43 -0.26 -0.55 8.41 8.07 2ppqA1 HIS 180 HA -0.06 0.16 0.85 -0.75 4.63 4.82 2ppqA1 HIS 180 HB2 -0.27 0.07 0.03 -0.04 3.26 3.05 2ppqA1 HIS 180 HB3 -0.13 -0.10 0.10 -0.04 3.20 3.03 2ppqA1 HIS 180 HD2 -1.01 0.16 0.04 -0.04 6.97 6.11 2ppqA1 HIS 180 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.59 2ppqA1 TRP 181 H 0.28 0.27 -0.18 -0.55 7.97 7.79 2ppqA1 TRP 181 HA 0.04 -0.03 0.31 -0.75 4.62 4.19 2ppqA1 TRP 181 HB2 0.00 0.15 0.15 -0.04 3.23 3.49 2ppqA1 TRP 181 HB3 -0.06 -0.04 0.09 -0.04 3.23 3.18 2ppqA1 TRP 181 HD1 -0.14 0.01 -0.04 -0.04 7.22 7.01 2ppqA1 TRP 181 HE1 -0.25 -0.08 0.05 -0.04 10.20 9.87 2ppqA1 TRP 181 HE3 0.17 0.10 -0.01 -0.04 7.59 7.81 2ppqA1 TRP 181 HZ2 -0.41 -0.05 0.03 -0.04 7.44 6.97 2ppqA1 TRP 181 HZ3 0.23 0.09 0.01 -0.04 7.13 7.42 2ppqA1 TRP 181 HH2 0.43 0.05 0.12 -0.04 7.19 7.75 2ppqA1 PRO 182 HA -0.15 0.07 0.46 -0.51 4.44 4.31 2ppqA1 PRO 182 HB2 -0.30 -0.06 -0.11 -0.04 2.28 1.77 2ppqA1 PRO 182 HB3 -0.20 0.01 0.06 -0.04 2.02 1.85 2ppqA1 PRO 182 HG2 -0.61 -0.05 0.05 -0.04 2.03 1.38 2ppqA1 PRO 182 HG3 -0.35 0.07 0.09 -0.04 2.03 1.80 2ppqA1 PRO 182 HD2 -2.13 0.01 0.19 -0.04 3.68 1.70 2ppqA1 PRO 182 HD3 -0.60 0.20 0.19 -0.04 3.65 3.40 2ppqA1 LYS 183 H -0.08 0.02 0.18 -0.55 8.42 7.99 2ppqA1 LYS 183 HA -0.04 0.18 0.78 -0.75 4.32 4.49 2ppqA1 LYS 183 HB2 -0.03 0.07 0.10 -0.04 1.87 1.97 2ppqA1 LYS 183 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 2ppqA1 LYS 183 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2ppqA1 LYS 183 HG3 0.00 0.05 0.01 -0.04 1.46 1.49 2ppqA1 LYS 183 HD2 -0.01 0.05 0.00 -0.04 1.69 1.68 2ppqA1 LYS 183 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 2ppqA1 LYS 183 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2ppqA1 LYS 183 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2ppqA1 ASP 184 H -0.06 0.02 0.05 -0.55 8.40 7.86 2ppqA1 ASP 184 HA -0.02 0.25 0.53 -0.75 4.63 4.63 2ppqA1 ASP 184 HB2 -0.03 -0.03 0.17 -0.04 2.71 2.78 2ppqA1 ASP 184 HB3 -0.02 0.02 0.17 -0.04 2.70 2.82 2ppqA1 LEU 185 H -0.05 0.37 -0.35 -0.55 8.37 7.79 2ppqA1 LEU 185 HA -0.03 0.13 0.67 -0.75 4.35 4.37 2ppqA1 LEU 185 HB2 -0.07 0.01 -0.09 -0.04 1.64 1.45 2ppqA1 LEU 185 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 2ppqA1 LEU 185 HG -0.10 -0.10 -0.34 -0.04 1.64 1.07 2ppqA1 LEU 185 HD13 -0.13 0.01 -0.07 -0.04 0.93 0.69 2ppqA1 LEU 185 HD23 -0.04 0.05 -0.12 -0.04 0.89 0.73 2ppqA1 PRO 186 HA 0.01 0.08 0.50 -0.51 4.44 4.52 2ppqA1 PRO 186 HB2 0.03 -0.07 0.10 -0.04 2.28 2.31 2ppqA1 PRO 186 HB3 0.03 0.15 0.11 -0.04 2.02 2.27 2ppqA1 PRO 186 HG2 0.03 0.02 0.11 -0.04 2.03 2.16 2ppqA1 PRO 186 HG3 0.02 0.09 0.09 -0.04 2.03 2.18 2ppqA1 PRO 186 HD2 0.00 -0.00 0.21 -0.04 3.68 3.85 2ppqA1 PRO 186 HD3 -0.00 0.11 0.20 -0.04 3.65 3.91 2ppqA1 ALA 187 H 0.02 0.21 0.28 -0.55 8.40 8.36 2ppqA1 ALA 187 HA 0.02 0.09 0.84 -0.75 4.34 4.53 2ppqA1 ALA 187 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2ppqA1 GLY 188 H 0.04 0.62 0.34 -0.55 8.43 8.89 2ppqA1 GLY 188 HA2 0.07 0.05 0.35 -0.51 4.01 3.96 2ppqA1 GLY 188 HA3 0.05 0.13 0.44 -0.51 4.01 4.12 2ppqA1 VAL 189 H 0.14 0.22 0.14 -0.55 8.24 8.19 2ppqA1 VAL 189 HA 0.23 0.17 0.80 -0.75 4.13 4.58 2ppqA1 VAL 189 HB 0.19 0.01 0.11 -0.04 2.12 2.38 2ppqA1 VAL 189 HG13 0.33 0.00 -0.13 -0.04 0.97 1.13 2ppqA1 VAL 189 HG23 0.30 -0.00 -0.02 -0.04 0.95 1.18 2ppqA1 ILE 190 H 0.25 0.69 0.39 -0.55 8.25 9.02 2ppqA1 ILE 190 HA 0.33 0.24 0.90 -0.75 4.18 4.89 2ppqA1 ILE 190 HB 0.26 -0.18 0.05 -0.04 1.89 1.98 2ppqA1 ILE 190 HG12 0.21 0.07 -0.13 -0.04 1.49 1.60 2ppqA1 ILE 190 HG13 0.26 0.04 -0.25 -0.04 1.21 1.22 2ppqA1 ILE 190 HG23 0.01 0.06 -0.36 -0.04 0.93 0.60 2ppqA1 ILE 190 HD13 0.35 -0.03 -0.18 -0.04 0.88 0.98 2ppqA1 HIS 191 H 0.37 0.11 0.12 -0.55 8.41 8.47 2ppqA1 HIS 191 HA 0.15 0.17 0.52 -0.75 4.63 4.72 2ppqA1 HIS 191 HB2 -0.02 0.13 0.02 -0.04 3.26 3.36 2ppqA1 HIS 191 HB3 0.02 -0.14 0.09 -0.04 3.20 3.13 2ppqA1 HIS 191 HD2 -1.63 0.02 -0.19 -0.04 6.97 5.12 2ppqA1 HIS 191 HE1 -0.08 0.13 -0.19 -0.04 7.75 7.57 2ppqA1 ALA 192 H 0.27 0.02 -0.01 -0.55 8.40 8.13 2ppqA1 ALA 192 HA 0.21 -0.05 0.19 -0.75 4.34 3.94 2ppqA1 ALA 192 HB3 0.28 0.10 -0.23 -0.04 1.41 1.52 2ppqA1 ASP 193 H 0.53 -0.01 -0.45 -0.55 8.40 7.92 2ppqA1 ASP 193 HA 0.33 0.09 0.42 -0.75 4.63 4.72 2ppqA1 ASP 193 HB2 0.00 0.12 -0.36 -0.04 2.71 2.44 2ppqA1 ASP 193 HB3 0.28 0.09 -0.06 -0.04 2.70 2.97 2ppqA1 LEU 194 H 0.04 0.07 -0.10 -0.55 8.37 7.83 2ppqA1 LEU 194 HA -0.25 0.26 0.37 -0.75 4.35 3.97 2ppqA1 LEU 194 HB2 -0.47 -0.10 0.01 -0.04 1.64 1.04 2ppqA1 LEU 194 HB3 -0.08 -0.04 0.12 -0.04 1.64 1.59 2ppqA1 LEU 194 HG 0.03 0.05 -0.16 -0.04 1.64 1.52 2ppqA1 LEU 194 HD13 -0.64 0.03 -0.07 -0.04 0.93 0.20 2ppqA1 LEU 194 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 2ppqA1 PHE 195 H 0.22 0.51 0.03 -0.55 8.34 8.55 2ppqA1 PHE 195 HA -0.25 0.15 0.59 -0.75 4.62 4.36 2ppqA1 PHE 195 HB2 -0.22 0.07 0.03 -0.04 3.15 2.99 2ppqA1 PHE 195 HB3 -0.33 -0.09 0.10 -0.04 3.06 2.70 2ppqA1 PHE 195 HD2 -0.23 0.09 -0.12 -0.04 7.28 6.98 2ppqA1 PHE 195 HE2 -0.38 0.04 -0.10 -0.04 7.38 6.90 2ppqA1 PHE 195 HZ -1.88 -0.00 -0.10 -0.04 7.32 5.30 2ppqA1 GLN 196 H -0.52 0.22 0.10 -0.55 8.47 7.72 2ppqA1 GLN 196 HA -0.74 0.06 0.33 -0.75 4.36 3.26 2ppqA1 GLN 196 HB2 -0.28 -0.07 0.10 -0.04 2.15 1.85 2ppqA1 GLN 196 HB3 0.02 0.16 -0.03 -0.04 2.02 2.13 2ppqA1 GLN 196 HG2 -0.92 -0.04 0.06 -0.04 2.40 1.45 2ppqA1 GLN 196 HG3 -1.13 0.01 0.09 -0.04 2.39 1.31 2ppqA1 GLN 196 HE21 0.07 0.02 0.08 -0.04 6.97 7.09 2ppqA1 GLN 196 HE22 0.09 0.43 0.11 -0.04 7.69 8.28 2ppqA1 ASP 197 H -0.38 0.04 -0.27 -0.55 8.40 7.24 2ppqA1 ASP 197 HA -0.83 0.18 0.46 -0.75 4.63 3.69 2ppqA1 ASP 197 HB2 -1.44 0.04 0.09 -0.04 2.71 1.36 2ppqA1 ASP 197 HB3 -1.92 -0.02 0.01 -0.04 2.70 0.73 2ppqA1 ASN 198 H -0.02 0.46 -0.59 -0.55 8.53 7.82 2ppqA1 ASN 198 HA -0.10 0.13 0.65 -0.75 4.76 4.68 2ppqA1 ASN 198 HB2 -0.02 0.00 0.07 -0.04 2.88 2.90 2ppqA1 ASN 198 HB3 -0.08 0.12 0.15 -0.04 2.79 2.94 2ppqA1 ASN 198 HD21 0.10 -0.09 -0.00 -0.04 7.03 7.00 2ppqA1 ASN 198 HD22 0.18 0.45 0.19 -0.04 7.74 8.52 2ppqA1 VAL 199 H 0.22 0.37 -0.20 -0.55 8.24 8.08 2ppqA1 VAL 199 HA 0.00 0.25 0.96 -0.75 4.13 4.58 2ppqA1 VAL 199 HB 0.61 -0.03 0.07 -0.04 2.12 2.73 2ppqA1 VAL 199 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2ppqA1 VAL 199 HG23 0.22 0.02 -0.24 -0.04 0.95 0.90 2ppqA1 PHE 200 H 0.07 0.63 0.18 -0.55 8.34 8.67 2ppqA1 PHE 200 HA 0.23 0.23 0.82 -0.75 4.62 5.15 2ppqA1 PHE 200 HB2 0.01 -0.01 -0.10 -0.04 3.15 3.00 2ppqA1 PHE 200 HB3 0.05 -0.05 -0.11 -0.04 3.06 2.91 2ppqA1 PHE 200 HD2 0.10 0.09 -0.50 -0.04 7.28 6.93 2ppqA1 PHE 200 HE2 0.06 0.02 -0.18 -0.04 7.38 7.24 2ppqA1 PHE 200 HZ 0.07 -0.07 -0.13 -0.04 7.32 7.15 2ppqA1 PHE 201 H 0.37 0.28 0.23 -0.55 8.34 8.67 2ppqA1 PHE 201 HA 0.10 0.15 0.90 -0.75 4.62 5.00 2ppqA1 PHE 201 HB2 0.03 -0.05 -0.01 -0.04 3.15 3.07 2ppqA1 PHE 201 HB3 0.04 0.17 -0.28 -0.04 3.06 2.95 2ppqA1 PHE 201 HD2 0.15 -0.01 -0.61 -0.04 7.28 6.77 2ppqA1 PHE 201 HE2 0.19 0.04 -0.13 -0.04 7.38 7.45 2ppqA1 PHE 201 HZ -0.01 0.09 -0.05 -0.04 7.32 7.31 2ppqA1 LEU 202 H 0.14 0.68 0.04 -0.55 8.37 8.67 2ppqA1 LEU 202 HA 0.07 0.07 0.70 -0.75 4.35 4.44 2ppqA1 LEU 202 HB2 0.06 0.07 0.10 -0.04 1.64 1.83 2ppqA1 LEU 202 HB3 0.05 -0.03 0.02 -0.04 1.64 1.65 2ppqA1 LEU 202 HG 0.05 0.03 -0.37 -0.04 1.64 1.32 2ppqA1 LEU 202 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 2ppqA1 LEU 202 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2ppqA1 GLY 203 H 0.07 0.17 -0.03 -0.55 8.43 8.10 2ppqA1 GLY 203 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 2ppqA1 GLY 203 HA3 0.08 0.04 0.60 -0.51 4.01 4.22 2ppqA1 ASP 204 H 0.12 0.13 0.15 -0.55 8.40 8.25 2ppqA1 ASP 204 HA 0.31 0.20 0.80 -0.75 4.63 5.19 2ppqA1 ASP 204 HB2 0.10 0.03 0.04 -0.04 2.71 2.83 2ppqA1 ASP 204 HB3 0.10 -0.02 0.10 -0.04 2.70 2.84 2ppqA1 GLU 205 H 0.19 0.31 -0.14 -0.55 8.60 8.42 2ppqA1 GLU 205 HA 0.14 0.12 0.84 -0.75 4.29 4.64 2ppqA1 GLU 205 HB2 0.07 0.05 0.08 -0.04 2.09 2.25 2ppqA1 GLU 205 HB3 0.04 0.12 0.00 -0.04 1.99 2.11 2ppqA1 GLU 205 HG2 0.07 -0.08 0.04 -0.04 2.34 2.32 2ppqA1 GLU 205 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 2ppqA1 LEU 206 H -0.07 0.13 0.11 -0.55 8.37 8.00 2ppqA1 LEU 206 HA -1.07 0.11 0.64 -0.75 4.35 3.27 2ppqA1 LEU 206 HB2 -0.63 -0.06 0.03 -0.04 1.64 0.94 2ppqA1 LEU 206 HB3 -0.25 -0.00 0.10 -0.04 1.64 1.45 2ppqA1 LEU 206 HG -0.60 0.14 0.02 -0.04 1.64 1.16 2ppqA1 LEU 206 HD13 -0.28 0.02 -0.20 -0.04 0.93 0.43 2ppqA1 LEU 206 HD23 -0.17 0.01 -0.31 -0.04 0.89 0.38 2ppqA1 SER 207 H -0.18 0.71 0.29 -0.55 8.46 8.74 2ppqA1 SER 207 HA -0.03 0.16 0.81 -0.75 4.49 4.68 2ppqA1 SER 207 HB2 0.05 -0.02 -0.08 -0.04 3.95 3.85 2ppqA1 SER 207 HB3 0.04 -0.13 -0.22 -0.04 3.93 3.57 2ppqA1 GLY 208 H -0.06 0.27 0.18 -0.55 8.43 8.28 2ppqA1 GLY 208 HA2 -0.03 0.24 0.30 -0.51 4.01 4.02 2ppqA1 GLY 208 HA3 -0.01 0.05 0.41 -0.51 4.01 3.94 2ppqA1 LEU 209 H 0.00 0.66 0.30 -0.55 8.37 8.78 2ppqA1 LEU 209 HA -0.10 0.19 0.96 -0.75 4.35 4.65 2ppqA1 LEU 209 HB2 0.22 0.01 0.03 -0.04 1.64 1.85 2ppqA1 LEU 209 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.56 2ppqA1 LEU 209 HG -0.02 -0.03 -0.14 -0.04 1.64 1.40 2ppqA1 LEU 209 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 2ppqA1 LEU 209 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.64 2ppqA1 ILE 210 H -0.15 0.66 0.20 -0.55 8.25 8.42 2ppqA1 ILE 210 HA 0.09 0.16 0.85 -0.75 4.18 4.52 2ppqA1 ILE 210 HB -0.13 -0.09 0.03 -0.04 1.89 1.65 2ppqA1 ILE 210 HG12 -0.39 0.01 -0.26 -0.04 1.49 0.81 2ppqA1 ILE 210 HG13 -0.14 0.01 -0.26 -0.04 1.21 0.78 2ppqA1 ILE 210 HG23 -0.56 0.01 -0.40 -0.04 0.93 -0.07 2ppqA1 ILE 210 HD13 -0.23 0.03 -0.11 -0.04 0.88 0.53 2ppqA1 ASP 211 H 0.01 0.12 0.06 -0.55 8.40 8.05 2ppqA1 ASP 211 HA -0.25 -0.03 0.33 -0.75 4.63 3.93 2ppqA1 ASP 211 HB2 0.01 0.15 -0.31 -0.04 2.71 2.52 2ppqA1 ASP 211 HB3 0.06 -0.03 0.03 -0.04 2.70 2.72 2ppqA1 PHE 212 H -0.35 0.14 -0.01 -0.55 8.34 7.57 2ppqA1 PHE 212 HA -0.57 0.18 0.51 -0.75 4.62 3.99 2ppqA1 PHE 212 HB2 -0.32 0.04 0.02 -0.04 3.15 2.85 2ppqA1 PHE 212 HB3 -0.14 0.02 0.15 -0.04 3.06 3.05 2ppqA1 PHE 212 HD2 -0.08 -0.08 -0.17 -0.04 7.28 6.90 2ppqA1 PHE 212 HE2 0.06 0.10 -0.28 -0.04 7.38 7.22 2ppqA1 PHE 212 HZ 0.06 0.01 -0.20 -0.04 7.32 7.16 2ppqA1 TYR 213 H -0.40 0.17 -0.51 -0.55 8.29 7.00 2ppqA1 TYR 213 HA -1.82 0.13 0.24 -0.75 4.56 2.35 2ppqA1 TYR 213 HB2 -0.34 0.03 -0.07 -0.04 3.06 2.64 2ppqA1 TYR 213 HB3 -0.58 0.05 0.03 -0.04 2.98 2.45 2ppqA1 TYR 213 HD2 -0.35 0.05 -0.15 -0.04 7.15 6.66 2ppqA1 TYR 213 HE2 0.12 0.02 -0.14 -0.04 6.85 6.81 2ppqA1 PHE 214 H 0.03 0.11 -0.33 -0.55 8.34 7.60 2ppqA1 PHE 214 HA 0.11 0.18 0.77 -0.75 4.62 4.92 2ppqA1 PHE 214 HB2 0.05 0.05 -0.13 -0.04 3.15 3.08 2ppqA1 PHE 214 HB3 0.12 -0.05 0.06 -0.04 3.06 3.15 2ppqA1 PHE 214 HD2 0.07 -0.03 -0.07 -0.04 7.28 7.20 2ppqA1 PHE 214 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.31 2ppqA1 PHE 214 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 2ppqA1 ALA 215 H 0.16 0.34 -0.19 -0.55 8.40 8.17 2ppqA1 ALA 215 HA 0.28 0.16 0.33 -0.75 4.34 4.36 2ppqA1 ALA 215 HB3 0.48 -0.04 0.10 -0.04 1.41 1.91 2ppqA1 CYS 216 H 0.35 0.40 0.29 -0.55 8.50 8.99 2ppqA1 CYS 216 HA -0.15 0.09 0.55 -0.75 4.58 4.32 2ppqA1 CYS 216 HB2 0.00 0.00 -0.23 -0.04 2.97 2.70 2ppqA1 CYS 216 HB3 0.08 0.20 -0.39 -0.04 2.97 2.81 2ppqA1 ASN 217 H -0.02 0.62 0.27 -0.55 8.53 8.86 2ppqA1 ASN 217 HA 0.14 0.31 0.84 -0.75 4.76 5.30 2ppqA1 ASN 217 HB2 0.01 -0.07 0.11 -0.04 2.88 2.88 2ppqA1 ASN 217 HB3 0.05 -0.01 0.01 -0.04 2.79 2.80 2ppqA1 ASN 217 HD21 0.16 0.15 -0.08 -0.04 7.03 7.21 2ppqA1 ASN 217 HD22 0.10 -0.03 -0.13 -0.04 7.74 7.65 2ppqA1 ASP 218 H 0.10 0.70 0.41 -0.55 8.40 9.06 2ppqA1 ASP 218 HA 0.06 0.06 0.43 -0.75 4.63 4.42 2ppqA1 ASP 218 HB2 0.12 0.09 -0.43 -0.04 2.71 2.45 2ppqA1 ASP 218 HB3 0.21 0.04 -0.11 -0.04 2.70 2.80 2ppqA1 LEU 219 H 0.11 0.12 0.15 -0.55 8.37 8.20 2ppqA1 LEU 219 HA 0.03 0.28 0.53 -0.75 4.35 4.44 2ppqA1 LEU 219 HB2 0.13 -0.13 0.12 -0.04 1.64 1.72 2ppqA1 LEU 219 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 2ppqA1 LEU 219 HG 0.04 -0.03 0.09 -0.04 1.64 1.70 2ppqA1 LEU 219 HD13 -0.25 0.07 -0.04 -0.04 0.93 0.67 2ppqA1 LEU 219 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2ppqA1 LEU 220 H -0.01 0.64 0.27 -0.55 8.37 8.73 2ppqA1 LEU 220 HA -0.23 0.11 0.34 -0.75 4.35 3.82 2ppqA1 LEU 220 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 2ppqA1 LEU 220 HB3 -0.11 0.07 -0.01 -0.04 1.64 1.56 2ppqA1 LEU 220 HG -0.04 -0.01 -0.34 -0.04 1.64 1.21 2ppqA1 LEU 220 HD13 0.05 0.03 -0.14 -0.04 0.93 0.83 2ppqA1 LEU 220 HD23 -0.34 0.02 -0.23 -0.04 0.89 0.30 2ppqA1 ALA 221 H 0.01 0.17 -0.09 -0.55 8.40 7.94 2ppqA1 ALA 221 HA -0.06 0.10 0.39 -0.75 4.34 4.01 2ppqA1 ALA 221 HB3 -0.03 0.02 0.03 -0.04 1.41 1.40 2ppqA1 TYR 222 H 0.18 0.15 -0.48 -0.55 8.29 7.59 2ppqA1 TYR 222 HA 0.11 0.07 0.60 -0.75 4.56 4.58 2ppqA1 TYR 222 HB2 0.18 -0.03 0.08 -0.04 3.06 3.25 2ppqA1 TYR 222 HB3 0.16 0.20 0.10 -0.04 2.98 3.40 2ppqA1 TYR 222 HD2 0.38 0.02 -0.04 -0.04 7.15 7.47 2ppqA1 TYR 222 HE2 0.35 0.02 -0.12 -0.04 6.85 7.05 2ppqA1 ASP 223 H 0.15 0.42 -0.18 -0.55 8.40 8.25 2ppqA1 ASP 223 HA 0.02 -0.03 0.44 -0.75 4.63 4.30 2ppqA1 ASP 223 HB2 0.19 0.08 0.13 -0.04 2.71 3.07 2ppqA1 ASP 223 HB3 0.36 0.19 0.11 -0.04 2.70 3.32 2ppqA1 VAL 224 H 0.02 0.39 -0.13 -0.55 8.24 7.97 2ppqA1 VAL 224 HA -0.09 0.05 0.35 -0.75 4.13 3.68 2ppqA1 VAL 224 HB -0.16 0.10 0.11 -0.04 2.12 2.13 2ppqA1 VAL 224 HG13 -0.22 -0.01 -0.13 -0.04 0.97 0.57 2ppqA1 VAL 224 HG23 -0.59 0.05 -0.03 -0.04 0.95 0.33 2ppqA1 SER 225 H -0.06 0.42 -0.38 -0.55 8.46 7.89 2ppqA1 SER 225 HA -0.10 -0.01 0.34 -0.75 4.49 3.97 2ppqA1 SER 225 HB2 -0.06 -0.06 -0.08 -0.04 3.95 3.72 2ppqA1 SER 225 HB3 -0.01 0.08 0.04 -0.04 3.93 3.99 2ppqA1 ILE 226 H -0.14 0.43 -0.28 -0.55 8.25 7.72 2ppqA1 ILE 226 HA 0.03 0.02 0.38 -0.75 4.18 3.86 2ppqA1 ILE 226 HB -0.05 0.10 0.10 -0.04 1.89 2.00 2ppqA1 ILE 226 HG12 0.14 0.00 -0.03 -0.04 1.49 1.56 2ppqA1 ILE 226 HG13 -0.44 0.09 0.01 -0.04 1.21 0.84 2ppqA1 ILE 226 HG23 -0.03 -0.00 -0.28 -0.04 0.93 0.58 2ppqA1 ILE 226 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.69 2ppqA1 CYS 227 H -0.03 0.45 -0.21 -0.55 8.50 8.15 2ppqA1 CYS 227 HA 0.12 0.08 0.33 -0.75 4.58 4.36 2ppqA1 CYS 227 HB2 -0.03 0.12 0.10 -0.04 2.97 3.12 2ppqA1 CYS 227 HB3 -0.04 -0.05 -0.02 -0.04 2.97 2.82 2ppqA1 LEU 228 H 0.01 0.49 -0.18 -0.55 8.37 8.14 2ppqA1 LEU 228 HA 0.11 -0.01 0.48 -0.75 4.35 4.18 2ppqA1 LEU 228 HB2 -0.07 0.14 0.12 -0.04 1.64 1.79 2ppqA1 LEU 228 HB3 0.04 0.08 0.04 -0.04 1.64 1.76 2ppqA1 LEU 228 HG -0.12 -0.01 -0.05 -0.04 1.64 1.42 2ppqA1 LEU 228 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 2ppqA1 LEU 228 HD23 -0.56 -0.01 -0.08 -0.04 0.89 0.20 2ppqA1 ASN 229 H 0.13 0.53 -0.17 -0.55 8.53 8.48 2ppqA1 ASN 229 HA 0.44 0.01 0.41 -0.75 4.76 4.86 2ppqA1 ASN 229 HB2 0.15 0.14 0.14 -0.04 2.88 3.27 2ppqA1 ASN 229 HB3 0.31 -0.05 -0.07 -0.04 2.79 2.94 2ppqA1 ASN 229 HD21 0.12 0.22 0.08 -0.04 7.03 7.41 2ppqA1 ASN 229 HD22 0.15 0.00 -0.09 -0.04 7.74 7.77 2ppqA1 ALA 230 H -0.02 0.40 -0.25 -0.55 8.40 7.98 2ppqA1 ALA 230 HA -0.10 0.05 0.42 -0.75 4.34 3.97 2ppqA1 ALA 230 HB3 -0.83 -0.04 -0.00 -0.04 1.41 0.50 2ppqA1 TRP 231 H 0.28 0.48 -0.09 -0.55 7.97 8.08 2ppqA1 TRP 231 HA 0.02 0.16 0.71 -0.75 4.62 4.75 2ppqA1 TRP 231 HB2 -0.02 0.21 0.08 -0.04 3.23 3.46 2ppqA1 TRP 231 HB3 0.00 -0.12 -0.02 -0.04 3.23 3.05 2ppqA1 TRP 231 HD1 -0.14 0.02 0.08 -0.04 7.22 7.13 2ppqA1 TRP 231 HE1 -0.12 0.44 -0.11 -0.04 10.20 10.37 2ppqA1 TRP 231 HE3 0.05 -0.05 -0.05 -0.04 7.59 7.51 2ppqA1 TRP 231 HZ2 0.07 0.13 -0.27 -0.04 7.44 7.32 2ppqA1 TRP 231 HZ3 0.07 -0.10 -0.06 -0.04 7.13 7.00 2ppqA1 TRP 231 HH2 0.28 0.04 -0.02 -0.04 7.19 7.44 2ppqA1 CYS 232 H 0.23 0.43 -0.06 -0.55 8.50 8.56 2ppqA1 CYS 232 HA -0.03 0.13 0.66 -0.75 4.58 4.59 2ppqA1 CYS 232 HB2 0.08 0.25 0.15 -0.04 2.97 3.41 2ppqA1 CYS 232 HB3 -0.32 -0.10 0.17 -0.04 2.97 2.69 2ppqA1 PHE 233 H 0.21 0.27 -0.23 -0.55 8.34 8.03 2ppqA1 PHE 233 HA -0.13 0.09 0.97 -0.75 4.62 4.79 2ppqA1 PHE 233 HB2 -0.06 0.08 -0.03 -0.04 3.15 3.09 2ppqA1 PHE 233 HB3 -0.10 0.05 -0.22 -0.04 3.06 2.75 2ppqA1 PHE 233 HD2 -0.05 0.15 -0.21 -0.04 7.28 7.13 2ppqA1 PHE 233 HE2 -0.13 -0.02 -0.10 -0.04 7.38 7.09 2ppqA1 PHE 233 HZ -0.19 -0.00 -0.04 -0.04 7.32 7.05 2ppqA1 GLU 234 H -0.01 0.75 0.15 -0.55 8.60 8.94 2ppqA1 GLU 234 HA 0.00 0.18 0.54 -0.75 4.29 4.26 2ppqA1 GLU 234 HB2 -0.01 -0.11 0.08 -0.04 2.09 2.01 2ppqA1 GLU 234 HB3 -0.01 -0.12 0.14 -0.04 1.99 1.95 2ppqA1 GLU 234 HG2 -0.08 0.10 -0.05 -0.04 2.34 2.27 2ppqA1 GLU 234 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.23 2ppqA1 LYS 235 H 0.00 0.15 0.17 -0.55 8.42 8.19 2ppqA1 LYS 235 HA -0.00 0.18 0.36 -0.75 4.32 4.10 2ppqA1 LYS 235 HB2 -0.00 -0.06 0.16 -0.04 1.87 1.93 2ppqA1 LYS 235 HB3 0.00 0.03 0.07 -0.04 1.79 1.85 2ppqA1 LYS 235 HG2 0.00 0.05 0.08 -0.04 1.46 1.54 2ppqA1 LYS 235 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 2ppqA1 LYS 235 HD2 0.00 -0.04 0.06 -0.04 1.69 1.68 2ppqA1 LYS 235 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 2ppqA1 LYS 235 HE2 0.01 0.08 0.08 -0.04 2.99 3.12 2ppqA1 LYS 235 HE3 0.02 0.00 0.06 -0.04 2.99 3.03 2ppqA1 ASP 236 H -0.00 -0.01 -0.19 -0.55 8.40 7.65 2ppqA1 ASP 236 HA -0.01 0.21 0.71 -0.75 4.63 4.79 2ppqA1 ASP 236 HB2 -0.00 0.05 0.14 -0.04 2.71 2.85 2ppqA1 ASP 236 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 2ppqA1 GLY 237 H 0.01 0.59 -0.52 -0.55 8.43 7.96 2ppqA1 GLY 237 HA2 -0.02 0.09 0.21 -0.51 4.01 3.79 2ppqA1 GLY 237 HA3 -0.02 0.12 0.56 -0.51 4.01 4.17 2ppqA1 ALA 238 H 0.01 -0.05 -0.31 -0.55 8.40 7.50 2ppqA1 ALA 238 HA -0.03 0.09 0.41 -0.75 4.34 4.06 2ppqA1 ALA 238 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 2ppqA1 TYR 239 H -0.23 0.13 0.22 -0.55 8.29 7.86 2ppqA1 TYR 239 HA -0.95 0.15 0.68 -0.75 4.56 3.70 2ppqA1 TYR 239 HB2 -1.67 0.06 0.11 -0.04 3.06 1.51 2ppqA1 TYR 239 HB3 -0.70 -0.05 0.12 -0.04 2.98 2.31 2ppqA1 TYR 239 HD2 -0.97 -0.03 -0.12 -0.04 7.15 5.99 2ppqA1 TYR 239 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.77 2ppqA1 ASN 240 H -1.03 0.93 0.39 -0.55 8.53 8.27 2ppqA1 ASN 240 HA -0.29 0.10 0.91 -0.75 4.76 4.73 2ppqA1 ASN 240 HB2 -0.21 0.04 -0.05 -0.04 2.88 2.63 2ppqA1 ASN 240 HB3 -0.31 0.14 0.14 -0.04 2.79 2.72 2ppqA1 ASN 240 HD21 -0.06 -0.04 0.00 -0.04 7.03 6.89 2ppqA1 ASN 240 HD22 -0.08 0.11 -0.03 -0.04 7.74 7.70 2ppqA1 VAL 241 H -0.16 0.25 0.11 -0.55 8.24 7.89 2ppqA1 VAL 241 HA 0.01 0.24 0.31 -0.75 4.13 3.94 2ppqA1 VAL 241 HB 0.03 -0.06 0.06 -0.04 2.12 2.11 2ppqA1 VAL 241 HG13 0.13 0.02 -0.19 -0.04 0.97 0.89 2ppqA1 VAL 241 HG23 0.23 0.05 0.00 -0.04 0.95 1.19 2ppqA1 THR 242 H -0.09 0.06 -0.17 -0.55 8.28 7.53 2ppqA1 THR 242 HA -0.02 0.13 0.52 -0.75 4.39 4.27 2ppqA1 THR 242 HB -0.05 -0.02 0.07 -0.04 4.32 4.28 2ppqA1 THR 242 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 2ppqA1 LYS 243 H -0.13 0.16 -0.20 -0.55 8.42 7.70 2ppqA1 LYS 243 HA -0.02 -0.01 0.55 -0.75 4.32 4.08 2ppqA1 LYS 243 HB2 -0.14 0.17 0.15 -0.04 1.87 2.01 2ppqA1 LYS 243 HB3 0.01 0.09 -0.07 -0.04 1.79 1.78 2ppqA1 LYS 243 HG2 0.02 -0.12 -0.12 -0.04 1.46 1.20 2ppqA1 LYS 243 HG3 -0.04 -0.16 -0.02 -0.04 1.46 1.20 2ppqA1 LYS 243 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 2ppqA1 LYS 243 HD3 0.09 0.32 -0.02 -0.04 1.68 2.03 2ppqA1 LYS 243 HE2 0.08 -0.06 -0.22 -0.04 2.99 2.75 2ppqA1 LYS 243 HE3 0.00 -0.16 -0.03 -0.04 2.99 2.76 2ppqA1 GLY 244 H -0.16 0.45 -0.01 -0.55 8.43 8.16 2ppqA1 GLY 244 HA2 0.04 -0.01 0.45 -0.51 4.01 3.99 2ppqA1 GLY 244 HA3 0.15 0.27 0.39 -0.51 4.01 4.30 2ppqA1 LYS 245 H 0.04 0.70 0.03 -0.55 8.42 8.64 2ppqA1 LYS 245 HA 0.06 -0.05 0.24 -0.75 4.32 3.81 2ppqA1 LYS 245 HB2 0.05 0.07 0.23 -0.04 1.87 2.17 2ppqA1 LYS 245 HB3 0.01 0.02 0.17 -0.04 1.79 1.96 2ppqA1 LYS 245 HG2 0.02 -0.07 -0.23 -0.04 1.46 1.13 2ppqA1 LYS 245 HG3 0.03 0.04 0.06 -0.04 1.46 1.55 2ppqA1 LYS 245 HD2 0.02 0.04 0.08 -0.04 1.69 1.79 2ppqA1 LYS 245 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 2ppqA1 LYS 245 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 2ppqA1 LYS 245 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2ppqA1 ALA 246 H -0.00 0.42 -0.29 -0.55 8.40 7.98 2ppqA1 ALA 246 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 2ppqA1 ALA 246 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 2ppqA1 LEU 247 H -0.01 0.63 -0.18 -0.55 8.37 8.25 2ppqA1 LEU 247 HA -0.06 0.15 0.26 -0.75 4.35 3.95 2ppqA1 LEU 247 HB2 -0.05 0.02 0.04 -0.04 1.64 1.61 2ppqA1 LEU 247 HB3 -0.01 0.09 0.13 -0.04 1.64 1.81 2ppqA1 LEU 247 HG -0.05 -0.04 -0.31 -0.04 1.64 1.20 2ppqA1 LEU 247 HD13 -0.21 -0.01 -0.05 -0.04 0.93 0.62 2ppqA1 LEU 247 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 2ppqA1 LEU 248 H 0.02 0.63 -0.13 -0.55 8.37 8.35 2ppqA1 LEU 248 HA 0.03 0.01 0.37 -0.75 4.35 4.01 2ppqA1 LEU 248 HB2 0.05 0.07 0.02 -0.04 1.64 1.74 2ppqA1 LEU 248 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.54 2ppqA1 LEU 248 HG 0.01 0.20 0.03 -0.04 1.64 1.84 2ppqA1 LEU 248 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2ppqA1 LEU 248 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 2ppqA1 GLU 249 H 0.03 0.69 -0.08 -0.55 8.60 8.69 2ppqA1 GLU 249 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 2ppqA1 GLU 249 HB2 0.02 0.10 0.11 -0.04 2.09 2.28 2ppqA1 GLU 249 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.90 2ppqA1 GLU 249 HG2 0.03 -0.07 0.00 -0.04 2.34 2.26 2ppqA1 GLU 249 HG3 0.03 0.11 0.06 -0.04 2.34 2.49 2ppqA1 GLY 250 H 0.01 0.69 -0.11 -0.55 8.43 8.48 2ppqA1 GLY 250 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.88 2ppqA1 GLY 250 HA3 -0.01 0.15 0.39 -0.51 4.01 4.03 2ppqA1 TYR 251 H 0.12 0.56 -0.15 -0.55 8.29 8.26 2ppqA1 TYR 251 HA -0.05 0.22 0.22 -0.75 4.56 4.20 2ppqA1 TYR 251 HB2 -0.05 0.00 0.13 -0.04 3.06 3.11 2ppqA1 TYR 251 HB3 -0.01 0.03 0.13 -0.04 2.98 3.08 2ppqA1 TYR 251 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 2ppqA1 TYR 251 HE2 -0.03 0.04 -0.17 -0.04 6.85 6.65 2ppqA1 GLN 252 H 0.15 0.63 -0.12 -0.55 8.47 8.59 2ppqA1 GLN 252 HA 0.13 0.06 0.13 -0.75 4.36 3.92 2ppqA1 GLN 252 HB2 0.06 0.12 0.08 -0.04 2.15 2.36 2ppqA1 GLN 252 HB3 0.06 -0.09 -0.03 -0.04 2.02 1.91 2ppqA1 GLN 252 HG2 0.13 0.23 0.09 -0.04 2.40 2.81 2ppqA1 GLN 252 HG3 0.07 -0.08 -0.07 -0.04 2.39 2.27 2ppqA1 GLN 252 HE21 0.06 0.08 0.09 -0.04 6.97 7.15 2ppqA1 GLN 252 HE22 0.05 0.03 -0.00 -0.04 7.69 7.73 2ppqA1 SER 253 H 0.01 0.49 -0.37 -0.55 8.46 8.04 2ppqA1 SER 253 HA -0.01 -0.04 0.40 -0.75 4.49 4.09 2ppqA1 SER 253 HB2 -0.02 -0.11 0.09 -0.04 3.95 3.88 2ppqA1 SER 253 HB3 -0.01 0.02 0.09 -0.04 3.93 4.00 2ppqA1 VAL 254 H -0.10 0.30 -0.57 -0.55 8.24 7.32 2ppqA1 VAL 254 HA -0.07 0.09 0.78 -0.75 4.13 4.18 2ppqA1 VAL 254 HB -0.23 0.09 0.15 -0.04 2.12 2.09 2ppqA1 VAL 254 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 2ppqA1 VAL 254 HG23 -0.09 -0.00 -0.08 -0.04 0.95 0.74 2ppqA1 ARG 255 H -0.22 0.57 0.11 -0.55 8.46 8.37 2ppqA1 ARG 255 HA -0.04 0.16 0.79 -0.75 4.34 4.50 2ppqA1 ARG 255 HB2 -0.14 0.06 -0.11 -0.04 1.90 1.67 2ppqA1 ARG 255 HB3 -0.40 -0.05 0.12 -0.04 1.80 1.43 2ppqA1 ARG 255 HG2 0.10 0.08 -0.27 -0.04 1.67 1.54 2ppqA1 ARG 255 HG3 0.03 0.01 -0.00 -0.04 1.67 1.67 2ppqA1 ARG 255 HD2 0.12 0.07 -0.06 -0.04 3.22 3.31 2ppqA1 ARG 255 HD3 0.29 -0.06 -0.05 -0.04 3.22 3.36 2ppqA1 PRO 256 HA 0.09 -0.03 0.48 -0.51 4.44 4.47 2ppqA1 PRO 256 HB2 0.04 -0.07 -0.02 -0.04 2.28 2.19 2ppqA1 PRO 256 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 2ppqA1 PRO 256 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 2ppqA1 PRO 256 HG3 0.02 0.16 0.04 -0.04 2.03 2.20 2ppqA1 PRO 256 HD2 0.02 0.04 0.12 -0.04 3.68 3.81 2ppqA1 PRO 256 HD3 -0.00 0.26 -0.18 -0.04 3.65 3.69 2ppqA1 LEU 257 H 0.11 0.10 0.20 -0.55 8.37 8.23 2ppqA1 LEU 257 HA 0.11 0.09 0.71 -0.75 4.35 4.50 2ppqA1 LEU 257 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 2ppqA1 LEU 257 HB3 0.03 -0.09 0.03 -0.04 1.64 1.57 2ppqA1 LEU 257 HG 0.23 0.19 -0.04 -0.04 1.64 1.98 2ppqA1 LEU 257 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2ppqA1 LEU 257 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 2ppqA1 SER 258 H 0.04 0.08 0.18 -0.55 8.46 8.22 2ppqA1 SER 258 HA 0.03 0.21 0.51 -0.75 4.49 4.49 2ppqA1 SER 258 HB2 0.01 -0.05 0.20 -0.04 3.95 4.07 2ppqA1 SER 258 HB3 0.02 0.18 0.15 -0.04 3.93 4.25 2ppqA1 GLU 259 H 0.01 0.22 0.19 -0.55 8.60 8.47 2ppqA1 GLU 259 HA 0.01 0.12 0.53 -0.75 4.29 4.19 2ppqA1 GLU 259 HB2 0.01 0.03 0.21 -0.04 2.09 2.30 2ppqA1 GLU 259 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 2ppqA1 GLU 259 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2ppqA1 GLU 259 HG3 0.01 -0.02 0.10 -0.04 2.34 2.38 2ppqA1 ALA 260 H 0.00 0.11 -0.08 -0.55 8.40 7.88 2ppqA1 ALA 260 HA -0.01 0.12 0.42 -0.75 4.34 4.12 2ppqA1 ALA 260 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2ppqA1 GLU 261 H 0.00 0.03 -0.29 -0.55 8.60 7.80 2ppqA1 GLU 261 HA -0.03 0.07 0.46 -0.75 4.29 4.05 2ppqA1 GLU 261 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 2ppqA1 GLU 261 HB3 -0.01 0.05 0.00 -0.04 1.99 1.99 2ppqA1 GLU 261 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 2ppqA1 GLU 261 HG3 0.00 -0.04 0.10 -0.04 2.34 2.36 2ppqA1 LEU 262 H 0.01 0.50 -0.15 -0.55 8.37 8.18 2ppqA1 LEU 262 HA 0.02 0.05 0.38 -0.75 4.35 4.05 2ppqA1 LEU 262 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 2ppqA1 LEU 262 HB3 0.04 -0.08 0.02 -0.04 1.64 1.58 2ppqA1 LEU 262 HG 0.03 0.15 -0.09 -0.04 1.64 1.69 2ppqA1 LEU 262 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 2ppqA1 LEU 262 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2ppqA1 GLU 263 H 0.00 0.54 -0.11 -0.55 8.60 8.49 2ppqA1 GLU 263 HA 0.00 -0.01 0.49 -0.75 4.29 4.01 2ppqA1 GLU 263 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 2ppqA1 GLU 263 HB3 -0.01 0.08 0.12 -0.04 1.99 2.14 2ppqA1 GLU 263 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 2ppqA1 GLU 263 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 2ppqA1 ALA 264 H -0.02 0.34 -0.37 -0.55 8.40 7.80 2ppqA1 ALA 264 HA -0.04 0.08 0.59 -0.75 4.34 4.21 2ppqA1 ALA 264 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 2ppqA1 LEU 265 H 0.03 0.40 -0.41 -0.55 8.37 7.85 2ppqA1 LEU 265 HA 0.01 -0.03 0.18 -0.75 4.35 3.75 2ppqA1 LEU 265 HB2 0.07 0.21 0.19 -0.04 1.64 2.07 2ppqA1 LEU 265 HB3 0.23 -0.00 -0.02 -0.04 1.64 1.81 2ppqA1 LEU 265 HG -0.14 -0.03 -0.06 -0.04 1.64 1.37 2ppqA1 LEU 265 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.76 2ppqA1 LEU 265 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2ppqA1 PRO 266 HA 0.22 0.03 0.54 -0.51 4.44 4.73 2ppqA1 PRO 266 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 2ppqA1 PRO 266 HB3 0.02 0.23 0.11 -0.04 2.02 2.34 2ppqA1 PRO 266 HG2 -0.03 0.08 -0.12 -0.04 2.03 1.92 2ppqA1 PRO 266 HG3 -0.00 -0.08 -0.09 -0.04 2.03 1.82 2ppqA1 PRO 266 HD2 0.05 0.33 -0.18 -0.04 3.68 3.84 2ppqA1 PRO 266 HD3 0.16 0.08 0.04 -0.04 3.65 3.89 2ppqA1 LEU 267 H 0.05 0.24 -0.19 -0.55 8.37 7.93 2ppqA1 LEU 267 HA 0.14 0.06 0.43 -0.75 4.35 4.22 2ppqA1 LEU 267 HB2 0.05 0.03 0.10 -0.04 1.64 1.77 2ppqA1 LEU 267 HB3 -0.02 0.07 0.11 -0.04 1.64 1.76 2ppqA1 LEU 267 HG 0.26 -0.08 -0.08 -0.04 1.64 1.69 2ppqA1 LEU 267 HD13 0.20 0.00 -0.03 -0.04 0.93 1.06 2ppqA1 LEU 267 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 2ppqA1 LEU 268 H 0.01 0.67 -0.05 -0.55 8.37 8.46 2ppqA1 LEU 268 HA 0.26 0.01 0.45 -0.75 4.35 4.31 2ppqA1 LEU 268 HB2 0.05 0.12 0.03 -0.04 1.64 1.79 2ppqA1 LEU 268 HB3 0.26 -0.09 -0.01 -0.04 1.64 1.76 2ppqA1 LEU 268 HG -0.17 0.21 -0.00 -0.04 1.64 1.64 2ppqA1 LEU 268 HD13 -0.04 -0.04 -0.34 -0.04 0.93 0.47 2ppqA1 LEU 268 HD23 -0.65 -0.02 -0.01 -0.04 0.89 0.17 2ppqA1 SER 269 H 0.02 0.62 -0.22 -0.55 8.46 8.34 2ppqA1 SER 269 HA -0.05 -0.03 0.45 -0.75 4.49 4.10 2ppqA1 SER 269 HB2 -0.42 0.14 0.15 -0.04 3.95 3.78 2ppqA1 SER 269 HB3 -1.36 -0.05 0.02 -0.04 3.93 2.50 2ppqA1 ARG 270 H 0.09 0.50 -0.18 -0.55 8.46 8.31 2ppqA1 ARG 270 HA 0.13 0.03 0.60 -0.75 4.34 4.35 2ppqA1 ARG 270 HB2 0.17 0.17 0.17 -0.04 1.90 2.38 2ppqA1 ARG 270 HB3 0.08 -0.08 -0.01 -0.04 1.80 1.75 2ppqA1 ARG 270 HG2 0.11 0.05 0.04 -0.04 1.67 1.83 2ppqA1 ARG 270 HG3 0.17 0.08 -0.01 -0.04 1.67 1.87 2ppqA1 ARG 270 HD2 0.07 0.01 -0.21 -0.04 3.22 3.05 2ppqA1 ARG 270 HD3 0.12 -0.02 -0.11 -0.04 3.22 3.17 2ppqA1 GLY 271 H 0.34 0.55 -0.13 -0.55 8.43 8.64 2ppqA1 GLY 271 HA2 -0.44 -0.01 0.42 -0.51 4.01 3.48 2ppqA1 GLY 271 HA3 0.37 0.07 0.30 -0.51 4.01 4.24 2ppqA1 SER 272 H 0.33 0.63 0.00 -0.55 8.46 8.88 2ppqA1 SER 272 HA 0.19 0.05 0.52 -0.75 4.49 4.48 2ppqA1 SER 272 HB2 0.15 -0.03 -0.03 -0.04 3.95 4.00 2ppqA1 SER 272 HB3 -0.23 0.01 0.03 -0.04 3.93 3.70 2ppqA1 ALA 273 H 0.12 0.55 -0.31 -0.55 8.40 8.21 2ppqA1 ALA 273 HA 0.45 -0.01 0.41 -0.75 4.34 4.44 2ppqA1 ALA 273 HB3 0.22 0.06 0.10 -0.04 1.41 1.75 2ppqA1 LEU 274 H -0.18 0.61 -0.21 -0.55 8.37 8.04 2ppqA1 LEU 274 HA -0.12 -0.04 0.37 -0.75 4.35 3.80 2ppqA1 LEU 274 HB2 -0.33 0.04 0.07 -0.04 1.64 1.38 2ppqA1 LEU 274 HB3 -0.80 0.16 0.12 -0.04 1.64 1.08 2ppqA1 LEU 274 HG -0.49 -0.03 -0.23 -0.04 1.64 0.85 2ppqA1 LEU 274 HD13 -0.30 -0.02 -0.02 -0.04 0.93 0.54 2ppqA1 LEU 274 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.32 2ppqA1 ARG 275 H -0.54 0.50 -0.25 -0.55 8.46 7.62 2ppqA1 ARG 275 HA -0.52 -0.02 0.42 -0.75 4.34 3.47 2ppqA1 ARG 275 HB2 -0.19 0.03 0.12 -0.04 1.90 1.83 2ppqA1 ARG 275 HB3 -0.40 0.16 0.19 -0.04 1.80 1.71 2ppqA1 ARG 275 HG2 -0.11 -0.11 0.01 -0.04 1.67 1.42 2ppqA1 ARG 275 HG3 0.23 0.21 0.08 -0.04 1.67 2.15 2ppqA1 ARG 275 HD2 -0.83 -0.00 -0.01 -0.04 3.22 2.34 2ppqA1 ARG 275 HD3 -1.73 -0.01 -0.33 -0.04 3.22 1.11 2ppqA1 PHE 276 H -0.23 0.48 -0.15 -0.55 8.34 7.89 2ppqA1 PHE 276 HA -0.20 0.04 0.59 -0.75 4.62 4.29 2ppqA1 PHE 276 HB2 -0.93 0.09 0.10 -0.04 3.15 2.37 2ppqA1 PHE 276 HB3 -0.89 -0.05 0.02 -0.04 3.06 2.10 2ppqA1 PHE 276 HD2 -0.16 0.05 -0.01 -0.04 7.28 7.13 2ppqA1 PHE 276 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 2ppqA1 PHE 276 HZ 0.13 0.07 -0.05 -0.04 7.32 7.43 2ppqA1 PHE 277 H 0.14 0.62 -0.06 -0.55 8.34 8.49 2ppqA1 PHE 277 HA 0.04 -0.01 0.56 -0.75 4.62 4.45 2ppqA1 PHE 277 HB2 0.04 -0.06 -0.03 -0.04 3.15 3.06 2ppqA1 PHE 277 HB3 -0.09 0.14 0.16 -0.04 3.06 3.23 2ppqA1 PHE 277 HD2 -0.06 0.13 -0.09 -0.04 7.28 7.21 2ppqA1 PHE 277 HE2 -0.09 -0.03 -0.12 -0.04 7.38 7.10 2ppqA1 PHE 277 HZ 0.07 -0.03 -0.09 -0.04 7.32 7.22 2ppqA1 LEU 278 H 0.01 0.64 -0.26 -0.55 8.37 8.22 2ppqA1 LEU 278 HA -0.14 -0.02 0.26 -0.75 4.35 3.70 2ppqA1 LEU 278 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 2ppqA1 LEU 278 HB3 0.11 -0.06 -0.04 -0.04 1.64 1.60 2ppqA1 LEU 278 HG 0.13 0.17 0.02 -0.04 1.64 1.93 2ppqA1 LEU 278 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2ppqA1 LEU 278 HD23 0.32 -0.03 -0.09 -0.04 0.89 1.04 2ppqA1 THR 279 H -0.05 0.42 -0.11 -0.55 8.28 7.99 2ppqA1 THR 279 HA 0.08 0.06 0.50 -0.75 4.39 4.28 2ppqA1 THR 279 HB 0.07 -0.01 0.03 -0.04 4.32 4.37 2ppqA1 THR 279 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 2ppqA1 ARG 280 H -0.02 0.51 -0.08 -0.55 8.46 8.32 2ppqA1 ARG 280 HA 0.06 0.00 0.45 -0.75 4.34 4.10 2ppqA1 ARG 280 HB2 -0.03 0.25 0.17 -0.04 1.90 2.24 2ppqA1 ARG 280 HB3 0.01 -0.04 -0.15 -0.04 1.80 1.57 2ppqA1 ARG 280 HG2 0.05 -0.06 -0.11 -0.04 1.67 1.52 2ppqA1 ARG 280 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 2ppqA1 ARG 280 HD2 -0.07 -0.03 -0.06 -0.04 3.22 3.02 2ppqA1 ARG 280 HD3 -0.07 0.10 -0.12 -0.04 3.22 3.09 2ppqA1 LEU 281 H -0.23 0.68 -0.14 -0.55 8.37 8.14 2ppqA1 LEU 281 HA -0.14 -0.02 0.50 -0.75 4.35 3.94 2ppqA1 LEU 281 HB2 -0.77 -0.01 0.09 -0.04 1.64 0.91 2ppqA1 LEU 281 HB3 -0.23 0.10 0.12 -0.04 1.64 1.59 2ppqA1 LEU 281 HG 0.03 0.04 -0.25 -0.04 1.64 1.41 2ppqA1 LEU 281 HD13 -0.09 -0.03 0.04 -0.04 0.93 0.81 2ppqA1 LEU 281 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.98 2ppqA1 TYR 282 H 0.13 0.58 -0.14 -0.55 8.29 8.32 2ppqA1 TYR 282 HA 0.03 0.01 0.41 -0.75 4.56 4.25 2ppqA1 TYR 282 HB2 0.03 0.04 0.13 -0.04 3.06 3.22 2ppqA1 TYR 282 HB3 0.03 0.08 0.18 -0.04 2.98 3.23 2ppqA1 TYR 282 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 2ppqA1 TYR 282 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 2ppqA1 ASP 283 H 0.14 0.69 -0.06 -0.55 8.40 8.63 2ppqA1 ASP 283 HA -0.05 0.02 0.43 -0.75 4.63 4.28 2ppqA1 ASP 283 HB2 0.09 0.06 0.14 -0.04 2.71 2.96 2ppqA1 ASP 283 HB3 0.04 -0.07 0.02 -0.04 2.70 2.65 2ppqA1 TRP 284 H 0.22 0.49 -0.29 -0.55 7.97 7.84 2ppqA1 TRP 284 HA -0.05 -0.02 0.38 -0.75 4.62 4.18 2ppqA1 TRP 284 HB2 -0.04 0.10 0.15 -0.04 3.23 3.40 2ppqA1 TRP 284 HB3 -0.05 0.09 0.24 -0.04 3.23 3.46 2ppqA1 TRP 284 HD1 -0.03 0.04 -0.37 -0.04 7.22 6.82 2ppqA1 TRP 284 HE1 -0.01 -0.00 -0.08 -0.04 10.20 10.08 2ppqA1 TRP 284 HE3 -0.01 0.21 -0.14 -0.04 7.59 7.61 2ppqA1 TRP 284 HZ2 0.00 0.01 0.03 -0.04 7.44 7.44 2ppqA1 TRP 284 HZ3 0.00 0.08 -0.16 -0.04 7.13 7.01 2ppqA1 TRP 284 HH2 0.01 -0.04 0.02 -0.04 7.19 7.13 2ppqA1 LEU 285 H 0.16 0.53 -0.05 -0.55 8.37 8.46 2ppqA1 LEU 285 HA 0.14 0.02 0.49 -0.75 4.35 4.24 2ppqA1 LEU 285 HB2 -0.03 0.11 0.09 -0.04 1.64 1.77 2ppqA1 LEU 285 HB3 0.01 -0.08 0.06 -0.04 1.64 1.59 2ppqA1 LEU 285 HG 0.13 0.16 0.07 -0.04 1.64 1.96 2ppqA1 LEU 285 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 2ppqA1 LEU 285 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 2ppqA1 THR 286 H -0.14 0.26 -0.52 -0.55 8.28 7.33 2ppqA1 THR 286 HA -0.16 0.05 0.50 -0.75 4.39 4.02 2ppqA1 THR 286 HB -0.68 0.09 0.05 -0.04 4.32 3.73 2ppqA1 THR 286 HG23 -0.29 -0.03 -0.04 -0.04 1.22 0.82 2ppqA1 THR 287 H -0.14 0.25 -0.23 -0.55 8.28 7.61 2ppqA1 THR 287 HA -0.10 0.05 0.61 -0.75 4.39 4.20 2ppqA1 THR 287 HB -0.14 -0.06 -0.01 -0.04 4.32 4.07 2ppqA1 THR 287 HG23 -0.09 0.12 0.04 -0.04 1.22 1.25 2ppqA1 PRO 288 HA -0.07 -0.00 0.17 -0.51 4.44 4.03 2ppqA1 PRO 288 HB2 -0.05 0.08 -0.18 -0.04 2.28 2.09 2ppqA1 PRO 288 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.99 2ppqA1 PRO 288 HG2 -0.06 -0.04 0.01 -0.04 2.03 1.89 2ppqA1 PRO 288 HG3 -0.05 0.01 0.06 -0.04 2.03 2.01 2ppqA1 PRO 288 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 2ppqA1 PRO 288 HD3 -0.06 0.21 0.24 -0.04 3.65 3.99 2ppqA1 ALA 289 H -0.06 0.07 0.10 -0.55 8.40 7.96 2ppqA1 ALA 289 HA -0.09 0.05 0.47 -0.75 4.34 4.02 2ppqA1 ALA 289 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 2ppqA1 GLY 290 H -0.09 0.12 0.24 -0.55 8.43 8.15 2ppqA1 GLY 290 HA2 -0.06 -0.01 0.40 -0.51 4.01 3.83 2ppqA1 GLY 290 HA3 -0.05 0.04 0.61 -0.51 4.01 4.10 2ppqA1 ALA 291 H -0.09 0.22 0.21 -0.55 8.40 8.19 2ppqA1 ALA 291 HA -0.05 0.12 0.45 -0.75 4.34 4.11 2ppqA1 ALA 291 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 2ppqA1 LEU 292 H -0.05 0.15 0.02 -0.55 8.37 7.94 2ppqA1 LEU 292 HA -0.06 0.27 0.80 -0.75 4.35 4.61 2ppqA1 LEU 292 HB2 -0.03 -0.00 -0.06 -0.04 1.64 1.51 2ppqA1 LEU 292 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 2ppqA1 LEU 292 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 2ppqA1 LEU 292 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.94 2ppqA1 LEU 292 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 2ppqA1 VAL 293 H -0.07 0.11 -0.15 -0.55 8.24 7.58 2ppqA1 VAL 293 HA -0.04 0.13 0.60 -0.75 4.13 4.06 2ppqA1 VAL 293 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 2ppqA1 VAL 293 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.77 2ppqA1 VAL 293 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.82 2ppqA1 VAL 294 H -0.03 0.15 -0.03 -0.55 8.24 7.78 2ppqA1 VAL 294 HA -0.08 0.13 0.77 -0.75 4.13 4.19 2ppqA1 VAL 294 HB -0.01 0.03 0.04 -0.04 2.12 2.14 2ppqA1 VAL 294 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.89 2ppqA1 VAL 294 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 2ppqA1 LYS 295 H -0.11 0.16 0.09 -0.55 8.42 8.01 2ppqA1 LYS 295 HA -0.00 0.10 0.45 -0.75 4.32 4.12 2ppqA1 LYS 295 HB2 0.04 0.09 -0.07 -0.04 1.87 1.89 2ppqA1 LYS 295 HB3 -0.11 0.04 -0.07 -0.04 1.79 1.60 2ppqA1 LYS 295 HG2 -0.35 0.03 0.05 -0.04 1.46 1.15 2ppqA1 LYS 295 HG3 -0.76 -0.06 0.06 -0.04 1.46 0.66 2ppqA1 LYS 295 HD2 -0.72 0.03 0.07 -0.04 1.69 1.02 2ppqA1 LYS 295 HD3 -0.47 0.04 0.02 -0.04 1.68 1.23 2ppqA1 LYS 295 HE2 -0.89 -0.07 0.06 -0.04 2.99 2.06 2ppqA1 LYS 295 HE3 -2.88 -0.07 0.04 -0.04 2.99 0.04 2ppqA1 LYS 296 H 0.10 0.13 0.12 -0.55 8.42 8.21 2ppqA1 LYS 296 HA 0.12 0.02 0.38 -0.75 4.32 4.08 2ppqA1 LYS 296 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 2ppqA1 LYS 296 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 2ppqA1 LYS 296 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2ppqA1 LYS 296 HG3 0.02 0.01 0.06 -0.04 1.46 1.52 2ppqA1 LYS 296 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2ppqA1 LYS 296 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.59 2ppqA1 LYS 296 HE2 -0.10 -0.01 -0.00 -0.04 2.99 2.84 2ppqA1 LYS 296 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 2ppqA1 ASP 297 H 0.12 0.10 0.18 -0.55 8.40 8.26 2ppqA1 ASP 297 HA -0.03 0.21 0.46 -0.75 4.63 4.52 2ppqA1 ASP 297 HB2 0.10 0.12 0.14 -0.04 2.71 3.03 2ppqA1 ASP 297 HB3 0.04 -0.04 0.21 -0.04 2.70 2.87 2ppqA1 PRO 298 HA 0.05 0.11 0.44 -0.51 4.44 4.53 2ppqA1 PRO 298 HB2 -0.21 -0.02 -0.03 -0.04 2.28 1.98 2ppqA1 PRO 298 HB3 -0.36 0.16 0.10 -0.04 2.02 1.88 2ppqA1 PRO 298 HG2 -0.53 0.03 0.04 -0.04 2.03 1.53 2ppqA1 PRO 298 HG3 -0.19 0.19 -0.30 -0.04 2.03 1.69 2ppqA1 PRO 298 HD2 -0.74 0.02 0.20 -0.04 3.68 3.13 2ppqA1 PRO 298 HD3 -0.34 0.39 0.29 -0.04 3.65 3.95 2ppqA1 LEU 299 H -0.11 0.17 -0.26 -0.55 8.37 7.62 2ppqA1 LEU 299 HA 0.08 0.03 0.35 -0.75 4.35 4.05 2ppqA1 LEU 299 HB2 -0.06 0.03 0.02 -0.04 1.64 1.59 2ppqA1 LEU 299 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 2ppqA1 LEU 299 HG -0.15 -0.00 -0.00 -0.04 1.64 1.44 2ppqA1 LEU 299 HD13 -0.07 0.05 -0.02 -0.04 0.93 0.85 2ppqA1 LEU 299 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 2ppqA1 GLU 300 H 0.01 0.27 -0.32 -0.55 8.60 8.02 2ppqA1 GLU 300 HA -0.10 0.06 0.44 -0.75 4.29 3.93 2ppqA1 GLU 300 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 2ppqA1 GLU 300 HB3 0.05 0.14 0.09 -0.04 1.99 2.23 2ppqA1 GLU 300 HG2 -0.56 -0.00 -0.33 -0.04 2.34 1.40 2ppqA1 GLU 300 HG3 -0.22 0.01 -0.00 -0.04 2.34 2.09 2ppqA1 TYR 301 H 0.23 0.31 -0.22 -0.55 8.29 8.06 2ppqA1 TYR 301 HA -0.04 0.08 0.64 -0.75 4.56 4.49 2ppqA1 TYR 301 HB2 0.15 0.08 0.06 -0.04 3.06 3.31 2ppqA1 TYR 301 HB3 0.13 0.16 0.09 -0.04 2.98 3.32 2ppqA1 TYR 301 HD2 0.07 -0.01 0.02 -0.04 7.15 7.19 2ppqA1 TYR 301 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.72 2ppqA1 LEU 302 H 0.14 0.33 -0.07 -0.55 8.37 8.22 2ppqA1 LEU 302 HA -0.19 0.04 0.54 -0.75 4.35 3.98 2ppqA1 LEU 302 HB2 -0.24 0.00 0.05 -0.04 1.64 1.41 2ppqA1 LEU 302 HB3 -0.03 0.06 0.11 -0.04 1.64 1.74 2ppqA1 LEU 302 HG -0.12 0.01 -0.20 -0.04 1.64 1.29 2ppqA1 LEU 302 HD13 -0.32 -0.01 -0.01 -0.04 0.93 0.54 2ppqA1 LEU 302 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 2ppqA1 ARG 303 H -0.07 0.59 -0.23 -0.55 8.46 8.20 2ppqA1 ARG 303 HA -0.05 0.00 0.42 -0.75 4.34 3.96 2ppqA1 ARG 303 HB2 -0.12 0.18 0.17 -0.04 1.90 2.10 2ppqA1 ARG 303 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 2ppqA1 ARG 303 HG2 -0.04 -0.06 -0.00 -0.04 1.67 1.53 2ppqA1 ARG 303 HG3 -0.05 0.10 0.02 -0.04 1.67 1.71 2ppqA1 ARG 303 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 2ppqA1 ARG 303 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 2ppqA1 LYS 304 H -0.24 0.37 -0.14 -0.55 8.42 7.86 2ppqA1 LYS 304 HA -0.33 0.03 0.44 -0.75 4.32 3.70 2ppqA1 LYS 304 HB2 -0.28 0.06 0.18 -0.04 1.87 1.78 2ppqA1 LYS 304 HB3 -0.32 -0.03 0.02 -0.04 1.79 1.41 2ppqA1 LYS 304 HG2 -2.00 -0.03 0.02 -0.04 1.46 -0.60 2ppqA1 LYS 304 HG3 -0.75 0.15 0.09 -0.04 1.46 0.92 2ppqA1 LYS 304 HD2 -1.36 -0.07 -0.05 -0.04 1.69 0.17 2ppqA1 LYS 304 HD3 -0.68 -0.01 0.03 -0.04 1.68 0.97 2ppqA1 LYS 304 HE2 -0.85 -0.05 -0.03 -0.04 2.99 2.01 2ppqA1 LYS 304 HE3 -0.63 -0.05 -0.07 -0.04 2.99 2.20 2ppqA1 LEU 305 H -0.02 0.54 -0.23 -0.55 8.37 8.11 2ppqA1 LEU 305 HA 0.20 0.00 0.37 -0.75 4.35 4.17 2ppqA1 LEU 305 HB2 -0.03 0.07 0.09 -0.04 1.64 1.73 2ppqA1 LEU 305 HB3 -0.09 0.08 0.12 -0.04 1.64 1.71 2ppqA1 LEU 305 HG 0.03 -0.07 0.11 -0.04 1.64 1.67 2ppqA1 LEU 305 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.69 2ppqA1 LEU 305 HD23 -0.07 -0.01 -0.29 -0.04 0.89 0.48 2ppqA1 ARG 306 H -0.03 0.58 -0.13 -0.55 8.46 8.32 2ppqA1 ARG 306 HA -0.03 -0.00 0.45 -0.75 4.34 4.00 2ppqA1 ARG 306 HB2 -0.01 0.14 0.12 -0.04 1.90 2.12 2ppqA1 ARG 306 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.67 2ppqA1 ARG 306 HG2 -0.06 -0.05 0.01 -0.04 1.67 1.53 2ppqA1 ARG 306 HG3 -0.08 0.18 0.06 -0.04 1.67 1.79 2ppqA1 ARG 306 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 2ppqA1 ARG 306 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.08 2ppqA1 PHE 307 H 0.10 0.52 -0.20 -0.55 8.34 8.21 2ppqA1 PHE 307 HA -0.04 -0.02 0.45 -0.75 4.62 4.25 2ppqA1 PHE 307 HB2 0.02 0.00 0.12 -0.04 3.15 3.26 2ppqA1 PHE 307 HB3 -0.07 0.16 0.19 -0.04 3.06 3.30 2ppqA1 PHE 307 HD2 -0.12 0.04 -0.05 -0.04 7.28 7.10 2ppqA1 PHE 307 HE2 -0.36 -0.02 -0.05 -0.04 7.38 6.91 2ppqA1 PHE 307 HZ -0.37 0.01 -0.06 -0.04 7.32 6.87 2ppqA1 HIS 308 H -0.01 0.52 -0.17 -0.55 8.41 8.21 2ppqA1 HIS 308 HA -0.13 -0.04 0.35 -0.75 4.63 4.06 2ppqA1 HIS 308 HB2 0.09 0.12 0.06 -0.04 3.26 3.49 2ppqA1 HIS 308 HB3 0.13 0.02 0.04 -0.04 3.20 3.35 2ppqA1 HIS 308 HD2 0.16 -0.01 -0.33 -0.04 6.97 6.75 2ppqA1 HIS 308 HE1 0.38 -0.04 -0.12 -0.04 7.75 7.93 2ppqA1 ARG 309 H 0.01 0.42 -0.21 -0.55 8.46 8.11 2ppqA1 ARG 309 HA -0.03 0.02 0.51 -0.75 4.34 4.08 2ppqA1 ARG 309 HB2 -0.06 0.27 0.13 -0.04 1.90 2.20 2ppqA1 ARG 309 HB3 -0.08 -0.07 -0.02 -0.04 1.80 1.59 2ppqA1 ARG 309 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.56 2ppqA1 ARG 309 HG3 -0.02 0.09 0.04 -0.04 1.67 1.75 2ppqA1 ARG 309 HD2 -0.07 -0.00 0.01 -0.04 3.22 3.12 2ppqA1 ARG 309 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.05 2ppqA1 THR 310 H -0.24 0.49 -0.37 -0.55 8.28 7.62 2ppqA1 THR 310 HA -0.14 0.06 0.54 -0.75 4.39 4.09 2ppqA1 THR 310 HB -0.18 -0.12 0.12 -0.04 4.32 4.10 2ppqA1 THR 310 HG23 -0.11 0.03 0.03 -0.04 1.22 1.13 2ppqA1 ILE 311 H -0.26 0.44 -0.40 -0.55 8.25 7.48 2ppqA1 ILE 311 HA -0.32 -0.02 0.49 -0.75 4.18 3.58 2ppqA1 ILE 311 HB -0.28 0.19 0.15 -0.04 1.89 1.90 2ppqA1 ILE 311 HG12 -0.70 0.17 -0.01 -0.04 1.49 0.90 2ppqA1 ILE 311 HG13 -0.67 -0.04 -0.06 -0.04 1.21 0.39 2ppqA1 ILE 311 HG23 -0.66 -0.05 -0.24 -0.04 0.93 -0.06 2ppqA1 ILE 311 HD13 -0.65 -0.03 -0.17 -0.04 0.88 -0.01 2ppqA1 ALA 312 H -0.17 0.11 0.23 -0.55 8.40 8.03 2ppqA1 ALA 312 HA -0.09 0.24 0.72 -0.75 4.34 4.45 2ppqA1 ALA 312 HB3 -0.08 0.00 0.08 -0.04 1.41 1.38 2ppqA1 ASN 313 H -0.17 0.15 0.01 -0.55 8.53 7.97 2ppqA1 ASN 313 HA -0.05 0.20 0.78 -0.75 4.76 4.94 2ppqA1 ASN 313 HB2 -0.05 0.13 -0.33 -0.04 2.88 2.59 2ppqA1 ASN 313 HB3 -0.06 -0.10 -0.01 -0.04 2.79 2.58 2ppqA1 ASN 313 HD21 -0.01 0.01 0.03 -0.04 7.03 7.01 2ppqA1 ASN 313 HD22 -0.03 0.09 0.00 -0.04 7.74 7.77 2ppqA1 VAL 314 H -0.01 0.27 0.11 -0.55 8.24 8.06 2ppqA1 VAL 314 HA 0.06 0.08 0.34 -0.75 4.13 3.86 2ppqA1 VAL 314 HB 0.06 0.13 0.09 -0.04 2.12 2.35 2ppqA1 VAL 314 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 2ppqA1 VAL 314 HG23 0.18 -0.01 0.07 -0.04 0.95 1.15 2ppqA1 ALA 315 H -0.01 0.06 -0.39 -0.55 8.40 7.52 2ppqA1 ALA 315 HA 0.04 0.22 0.20 -0.75 4.34 4.05 2ppqA1 ALA 315 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.33 2ppqA1 GLU 316 H -0.09 0.56 -0.24 -0.55 8.60 8.29 2ppqA1 GLU 316 HA -0.01 0.08 0.39 -0.75 4.29 4.00 2ppqA1 GLU 316 HB2 -0.30 0.09 0.07 -0.04 2.09 1.91 2ppqA1 GLU 316 HB3 -0.16 0.03 0.04 -0.04 1.99 1.86 2ppqA1 GLU 316 HG2 -0.07 0.02 0.02 -0.04 2.34 2.26 2ppqA1 GLU 316 HG3 -0.10 -0.06 0.07 -0.04 2.34 2.21 2ppqA1 TYR 317 H -0.02 0.23 -0.26 -0.55 8.29 7.70 2ppqA1 TYR 317 HA 0.05 0.12 0.68 -0.75 4.56 4.65 2ppqA1 TYR 317 HB2 0.05 0.12 0.07 -0.04 3.06 3.26 2ppqA1 TYR 317 HB3 0.14 -0.02 -0.00 -0.04 2.98 3.05 2ppqA1 TYR 317 HD2 -0.22 -0.00 -0.01 -0.04 7.15 6.88 2ppqA1 TYR 317 HE2 0.10 -0.00 -0.16 -0.04 6.85 6.75 2ppqA1 GLY 318 H 0.14 0.27 -0.48 -0.55 8.43 7.81 2ppqA1 GLY 318 HA2 0.10 0.02 0.20 -0.51 4.01 3.82 2ppqA1 GLY 318 HA3 0.13 0.14 0.82 -0.51 4.01 4.60 2ppqA1 LEU 319 H 0.11 0.24 -0.01 -0.55 8.37 8.16 2ppqA1 LEU 319 HA 0.05 0.19 0.67 -0.75 4.35 4.51 2ppqA1 LEU 319 HB2 0.08 0.01 -0.08 -0.04 1.64 1.61 2ppqA1 LEU 319 HB3 0.08 -0.01 0.05 -0.04 1.64 1.72 2ppqA1 LEU 319 HG 0.05 -0.02 -0.22 -0.04 1.64 1.40 2ppqA1 LEU 319 HD13 0.04 0.01 -0.13 -0.04 0.93 0.82 2ppqA1 LEU 319 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2ppqA1 ALA 320 H 0.04 0.38 -0.01 -0.55 8.40 8.27 2ppqA1 ALA 320 HA 0.02 0.08 -0.07 -0.75 4.34 3.62 2ppqA1 ALA 320 HB3 0.02 0.07 0.14 -0.04 1.41 1.61