============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 6 0.840 10.967 3.157 -3.794 -99.200 -91.000 TYR 17 0.840 21.360 10.041 -4.271 -99.200 -91.000 TRP 18 1.040 25.735 6.400 -8.250 -99.200 -91.000 TRP6 18 1.020 27.820 5.416 -8.786 -99.200 -91.000 TYR 20 0.840 30.608 5.046 -0.580 -99.200 -91.000 TRP 27 1.040 37.037 17.717 7.759 -99.200 -91.000 TRP6 27 1.020 36.421 15.762 8.927 -99.200 -91.000 TYR 33 0.840 28.341 20.634 17.385 -99.200 -91.000 TYR 44 0.840 31.786 -0.709 13.583 -99.200 -91.000 PHE 48 1.000 31.087 9.925 24.622 -99.200 -91.000 HIS 99 0.900 48.194 15.137 19.033 -99.200 -91.000 PHE 107 1.000 24.346 11.127 13.708 -99.200 -91.000 TYR 109 0.840 19.332 13.661 23.774 -99.200 -91.000 PHE 115 1.000 16.223 -3.074 22.511 -99.200 -91.000 TYR 119 0.840 10.897 -1.852 21.327 -99.200 -91.000 TYR 125 0.840 -2.860 4.169 17.864 -99.200 -91.000 TYR 129 0.840 2.919 7.199 16.450 -99.200 -91.000 TYR 130 0.840 6.356 4.934 19.336 -99.200 -91.000 TYR 132 0.840 1.639 4.673 8.999 -99.200 -91.000 TYR 140 0.840 13.334 10.437 2.046 -99.200 -91.000 HIS 142 0.900 13.728 0.168 2.025 -99.200 -91.000 HIS 148 0.900 19.548 1.494 9.164 -99.200 -91.000 HIS 154 0.900 20.527 -2.716 20.907 -99.200 -91.000 HIS 160 0.900 5.739 5.880 24.918 -99.200 -91.000 TRP 170 1.040 20.819 6.378 8.822 -99.200 -91.000 TRP6 170 1.020 19.331 5.461 7.238 -99.200 -91.000 PHE 175 1.000 24.807 5.819 -1.978 -99.200 -91.000 TYR 176 0.840 19.094 -2.649 -5.500 -99.200 -91.000 HIS 177 0.900 25.039 1.441 -7.186 -99.200 -91.000 TYR 182 0.840 24.974 -4.354 -2.314 -99.200 -91.000 TYR 190 0.840 20.413 -11.981 18.829 -99.200 -91.000 PHE 191 1.000 16.965 -7.531 15.547 -99.200 -91.000 TYR 203 0.840 22.498 -7.785 1.031 -99.200 -91.000 TYR 205 0.840 15.953 -0.456 -2.264 -99.200 -91.000 TRP 210 1.040 14.420 -11.768 8.533 -99.200 -91.000 TRP6 210 1.020 13.181 -13.749 8.165 -99.200 -91.000 PHE 216 1.000 4.137 -6.441 13.908 -99.200 -91.000 PHE 221 1.000 4.074 -13.862 17.992 -99.200 -91.000 PHE 226 1.000 9.396 -14.725 16.922 -99.200 -91.000 PHE 227 1.000 12.792 -15.845 13.502 -99.200 -91.000 TYR 228 0.840 19.265 -15.483 22.661 -99.200 -91.000 HIS 230 0.900 23.158 -19.346 21.924 -99.200 -91.000 HIS 233 0.900 26.842 -22.522 9.602 -99.200 -91.000 TYR 251 0.840 15.598 -17.839 0.159 -99.200 -91.000 TYR 255 0.840 15.657 -16.202 -4.902 -99.200 -91.000 HIS 270 0.900 13.791 -28.308 12.586 -99.200 -91.000 TRP 275 1.040 3.338 -16.439 11.602 -99.200 -91.000 TRP6 275 1.020 5.624 -16.170 12.106 -99.200 -91.000 PHE 278 1.000 6.511 -18.819 17.868 -99.200 -91.000 HIS 285 0.900 -1.419 -6.986 25.673 -99.200 -91.000 PHE 294 1.000 3.160 -5.292 9.036 -99.200 -91.000 TYR 301 0.840 12.752 -19.944 5.076 -99.200 -91.000 HIS 303 0.900 15.620 -12.068 -1.922 -99.200 -91.000 HIS 315 0.900 -1.746 -5.924 6.914 -99.200 -91.000 TYR 317 0.840 -0.532 -4.337 13.301 -99.200 -91.000 PHE 318 1.000 1.351 -0.921 10.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dayA1 SER 7 HA 0.20 -0.10 0.19 -0.75 4.49 4.03 1dayA1 SER 7 HB2 0.28 -0.04 0.05 -0.04 3.95 4.20 1dayA1 SER 7 HB3 0.15 0.11 0.06 -0.04 3.93 4.20 1dayA1 LYS 8 H 0.15 0.23 0.11 -0.55 8.42 8.36 1dayA1 LYS 8 HA 0.21 0.10 0.65 -0.75 4.32 4.53 1dayA1 LYS 8 HB2 0.11 0.02 -0.03 -0.04 1.87 1.93 1dayA1 LYS 8 HB3 0.16 -0.06 0.12 -0.04 1.79 1.97 1dayA1 LYS 8 HG2 0.09 0.02 -0.31 -0.04 1.46 1.22 1dayA1 LYS 8 HG3 0.08 -0.03 -0.06 -0.04 1.46 1.41 1dayA1 LYS 8 HD2 0.08 -0.12 0.03 -0.04 1.69 1.65 1dayA1 LYS 8 HD3 0.09 0.24 0.15 -0.04 1.68 2.12 1dayA1 LYS 8 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.81 1dayA1 LYS 8 HE3 0.04 0.08 -0.09 -0.04 2.99 2.98 1dayA1 ALA 9 H 0.20 0.11 0.08 -0.55 8.40 8.24 1dayA1 ALA 9 HA -0.02 -0.01 0.46 -0.75 4.34 4.02 1dayA1 ALA 9 HB3 -0.33 -0.00 0.08 -0.04 1.41 1.12 1dayA1 ARG 10 H 0.03 0.09 0.19 -0.55 8.46 8.22 1dayA1 ARG 10 HA 0.03 0.20 0.70 -0.75 4.34 4.52 1dayA1 ARG 10 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 1dayA1 ARG 10 HB3 0.00 -0.01 0.10 -0.04 1.80 1.86 1dayA1 ARG 10 HG2 0.03 0.01 0.03 -0.04 1.67 1.70 1dayA1 ARG 10 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 1dayA1 ARG 10 HD2 0.03 -0.00 0.07 -0.04 3.22 3.27 1dayA1 ARG 10 HD3 0.02 0.13 0.12 -0.04 3.22 3.45 1dayA1 VAL 11 H 0.00 0.09 -0.00 -0.55 8.24 7.78 1dayA1 VAL 11 HA -0.13 0.25 0.86 -0.75 4.13 4.36 1dayA1 VAL 11 HB -0.77 0.01 0.10 -0.04 2.12 1.42 1dayA1 VAL 11 HG13 -0.19 0.01 -0.09 -0.04 0.97 0.67 1dayA1 VAL 11 HG23 -0.20 -0.02 -0.06 -0.04 0.95 0.63 1dayA1 TYR 12 H -0.19 0.20 0.11 -0.55 8.29 7.86 1dayA1 TYR 12 HA 0.04 0.02 0.32 -0.75 4.56 4.19 1dayA1 TYR 12 HB2 -0.26 0.07 -0.09 -0.04 3.06 2.73 1dayA1 TYR 12 HB3 -0.05 0.12 0.18 -0.04 2.98 3.20 1dayA1 TYR 12 HD2 -0.24 -0.01 -0.10 -0.04 7.15 6.76 1dayA1 TYR 12 HE2 -0.06 -0.01 0.03 -0.04 6.85 6.77 1dayA1 ALA 13 H 0.17 0.08 -0.35 -0.55 8.40 7.75 1dayA1 ALA 13 HA 0.47 0.09 0.35 -0.75 4.34 4.51 1dayA1 ALA 13 HB3 0.20 0.04 -0.05 -0.04 1.41 1.55 1dayA1 ASP 14 H 0.15 0.02 -0.16 -0.55 8.40 7.87 1dayA1 ASP 14 HA 0.09 0.28 0.95 -0.75 4.63 5.20 1dayA1 ASP 14 HB2 0.06 0.02 0.07 -0.04 2.71 2.83 1dayA1 ASP 14 HB3 0.07 0.04 -0.01 -0.04 2.70 2.76 1dayA1 VAL 15 H 0.17 0.15 -0.31 -0.55 8.24 7.70 1dayA1 VAL 15 HA 0.04 0.04 0.27 -0.75 4.13 3.73 1dayA1 VAL 15 HB 0.14 0.02 0.02 -0.04 2.12 2.26 1dayA1 VAL 15 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.61 1dayA1 VAL 15 HG23 0.06 -0.02 0.02 -0.04 0.95 0.98 1dayA1 ASN 16 H 0.09 0.17 -0.16 -0.55 8.53 8.08 1dayA1 ASN 16 HA 0.26 0.07 0.44 -0.75 4.76 4.78 1dayA1 ASN 16 HB2 -0.29 0.11 0.23 -0.04 2.88 2.89 1dayA1 ASN 16 HB3 -0.46 -0.04 0.05 -0.04 2.79 2.30 1dayA1 ASN 16 HD21 0.29 0.21 0.30 -0.04 7.03 7.79 1dayA1 ASN 16 HD22 -0.23 0.59 0.19 -0.04 7.74 8.25 1dayA1 VAL 17 H -0.01 0.05 -0.06 -0.55 8.24 7.67 1dayA1 VAL 17 HA 0.00 -0.03 0.24 -0.75 4.13 3.58 1dayA1 VAL 17 HB 0.04 0.07 0.15 -0.04 2.12 2.34 1dayA1 VAL 17 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 1dayA1 VAL 17 HG23 -0.01 -0.01 0.15 -0.04 0.95 1.03 1dayA1 LEU 18 H 0.07 0.49 -0.29 -0.55 8.37 8.10 1dayA1 LEU 18 HA 0.08 0.09 0.84 -0.75 4.35 4.60 1dayA1 LEU 18 HB2 0.04 0.05 -0.19 -0.04 1.64 1.51 1dayA1 LEU 18 HB3 0.04 -0.09 0.09 -0.04 1.64 1.64 1dayA1 LEU 18 HG 0.05 0.15 -0.01 -0.04 1.64 1.80 1dayA1 LEU 18 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 1dayA1 LEU 18 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1dayA1 ARG 19 H 0.14 0.50 0.05 -0.55 8.46 8.60 1dayA1 ARG 19 HA 0.03 0.05 0.85 -0.75 4.34 4.52 1dayA1 ARG 19 HB2 0.10 0.09 0.18 -0.04 1.90 2.22 1dayA1 ARG 19 HB3 0.02 -0.06 0.11 -0.04 1.80 1.83 1dayA1 ARG 19 HG2 -0.13 -0.07 0.11 -0.04 1.67 1.53 1dayA1 ARG 19 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.59 1dayA1 ARG 19 HD2 -0.42 0.02 -0.10 -0.04 3.22 2.68 1dayA1 ARG 19 HD3 -0.97 -0.03 0.01 -0.04 3.22 2.18 1dayA1 PRO 20 HA 0.05 0.07 0.47 -0.51 4.44 4.52 1dayA1 PRO 20 HB2 0.00 -0.11 0.05 -0.04 2.28 2.18 1dayA1 PRO 20 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 1dayA1 PRO 20 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1dayA1 PRO 20 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1dayA1 PRO 20 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1dayA1 PRO 20 HD3 0.02 0.19 0.27 -0.04 3.65 4.09 1dayA1 LYS 21 H -0.06 0.15 0.17 -0.55 8.42 8.12 1dayA1 LYS 21 HA -0.85 0.13 0.32 -0.75 4.32 3.17 1dayA1 LYS 21 HB2 -0.13 0.05 0.16 -0.04 1.87 1.91 1dayA1 LYS 21 HB3 -0.30 -0.02 0.06 -0.04 1.79 1.50 1dayA1 LYS 21 HG2 -1.01 -0.04 -0.03 -0.04 1.46 0.34 1dayA1 LYS 21 HG3 -1.09 0.04 0.06 -0.04 1.46 0.44 1dayA1 LYS 21 HD2 -0.04 0.03 0.01 -0.04 1.69 1.66 1dayA1 LYS 21 HD3 -0.19 -0.01 -0.00 -0.04 1.68 1.44 1dayA1 LYS 21 HE2 -0.35 -0.01 -0.03 -0.04 2.99 2.55 1dayA1 LYS 21 HE3 -0.47 -0.01 -0.01 -0.04 2.99 2.46 1dayA1 GLU 22 H -0.20 0.06 -0.31 -0.55 8.60 7.60 1dayA1 GLU 22 HA -0.32 0.09 0.33 -0.75 4.29 3.64 1dayA1 GLU 22 HB2 -0.11 0.07 0.00 -0.04 2.09 2.01 1dayA1 GLU 22 HB3 -0.14 -0.03 0.04 -0.04 1.99 1.82 1dayA1 GLU 22 HG2 -0.06 -0.12 -0.04 -0.04 2.34 2.08 1dayA1 GLU 22 HG3 -0.02 0.09 -0.13 -0.04 2.34 2.23 1dayA1 TYR 23 H -0.03 0.34 -0.29 -0.55 8.29 7.76 1dayA1 TYR 23 HA 0.01 0.04 0.32 -0.75 4.56 4.17 1dayA1 TYR 23 HB2 0.05 -0.06 0.08 -0.04 3.06 3.09 1dayA1 TYR 23 HB3 0.14 0.09 0.02 -0.04 2.98 3.20 1dayA1 TYR 23 HD2 0.24 -0.05 -0.10 -0.04 7.15 7.20 1dayA1 TYR 23 HE2 0.19 0.07 0.01 -0.04 6.85 7.08 1dayA1 TRP 24 H -0.46 0.21 -0.22 -0.55 7.97 6.95 1dayA1 TRP 24 HA -1.25 0.24 0.80 -0.75 4.62 3.65 1dayA1 TRP 24 HB2 -0.51 -0.08 0.08 -0.04 3.23 2.68 1dayA1 TRP 24 HB3 -0.03 0.04 -0.04 -0.04 3.23 3.16 1dayA1 TRP 24 HD1 0.19 0.05 -0.07 -0.04 7.22 7.35 1dayA1 TRP 24 HE1 0.08 0.17 -0.17 -0.04 10.20 10.23 1dayA1 TRP 24 HE3 -0.17 -0.08 -0.36 -0.04 7.59 6.94 1dayA1 TRP 24 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.36 1dayA1 TRP 24 HZ3 -0.19 -0.07 -0.05 -0.04 7.13 6.78 1dayA1 TRP 24 HH2 -0.11 -0.03 -0.02 -0.04 7.19 6.98 1dayA1 ASP 25 H -0.73 0.44 -0.19 -0.55 8.40 7.38 1dayA1 ASP 25 HA -0.37 -0.01 0.55 -0.75 4.63 4.04 1dayA1 ASP 25 HB2 -1.17 0.11 0.09 -0.04 2.71 1.70 1dayA1 ASP 25 HB3 -0.53 0.05 0.11 -0.04 2.70 2.29 1dayA1 TYR 26 H -0.25 0.43 -0.03 -0.55 8.29 7.89 1dayA1 TYR 26 HA -0.08 0.16 0.33 -0.75 4.56 4.22 1dayA1 TYR 26 HB2 0.05 0.09 -0.12 -0.04 3.06 3.04 1dayA1 TYR 26 HB3 0.11 0.10 0.06 -0.04 2.98 3.20 1dayA1 TYR 26 HD2 0.06 0.09 -0.08 -0.04 7.15 7.19 1dayA1 TYR 26 HE2 0.18 -0.03 0.05 -0.04 6.85 7.00 1dayA1 GLU 27 H -0.70 0.09 -0.11 -0.55 8.60 7.33 1dayA1 GLU 27 HA 0.02 0.03 0.15 -0.75 4.29 3.74 1dayA1 GLU 27 HB2 -0.15 0.04 -0.05 -0.04 2.09 1.89 1dayA1 GLU 27 HB3 -0.05 -0.00 0.10 -0.04 1.99 1.99 1dayA1 GLU 27 HG2 -0.07 -0.05 0.05 -0.04 2.34 2.24 1dayA1 GLU 27 HG3 -0.49 -0.03 0.08 -0.04 2.34 1.86 1dayA1 ALA 28 H -0.16 0.27 -0.52 -0.55 8.40 7.44 1dayA1 ALA 28 HA -0.07 0.08 0.67 -0.75 4.34 4.26 1dayA1 ALA 28 HB3 -0.13 -0.00 0.07 -0.04 1.41 1.31 1dayA1 LEU 29 H -0.02 0.58 -0.27 -0.55 8.37 8.11 1dayA1 LEU 29 HA -0.05 0.02 0.55 -0.75 4.35 4.11 1dayA1 LEU 29 HB2 0.00 0.06 0.14 -0.04 1.64 1.81 1dayA1 LEU 29 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1dayA1 LEU 29 HG -0.08 -0.12 -0.34 -0.04 1.64 1.06 1dayA1 LEU 29 HD13 -0.07 -0.06 -0.05 -0.04 0.93 0.71 1dayA1 LEU 29 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1dayA1 THR 30 H -0.06 0.19 0.11 -0.55 8.28 7.97 1dayA1 THR 30 HA -0.04 0.15 0.86 -0.75 4.39 4.60 1dayA1 THR 30 HB -0.05 -0.02 0.16 -0.04 4.32 4.37 1dayA1 THR 30 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.97 1dayA1 VAL 31 H -0.17 0.16 0.01 -0.55 8.24 7.70 1dayA1 VAL 31 HA -0.36 0.05 0.31 -0.75 4.13 3.38 1dayA1 VAL 31 HB -1.01 -0.02 0.06 -0.04 2.12 1.11 1dayA1 VAL 31 HG13 -1.70 -0.01 -0.27 -0.04 0.97 -1.04 1dayA1 VAL 31 HG23 -0.34 0.02 -0.06 -0.04 0.95 0.53 1dayA1 GLN 32 H -0.25 0.19 0.10 -0.55 8.47 7.96 1dayA1 GLN 32 HA -0.05 0.11 0.77 -0.75 4.36 4.44 1dayA1 GLN 32 HB2 -0.07 -0.02 0.20 -0.04 2.15 2.22 1dayA1 GLN 32 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1dayA1 GLN 32 HG2 -0.07 0.07 0.05 -0.04 2.40 2.41 1dayA1 GLN 32 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 1dayA1 GLN 32 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1dayA1 GLN 32 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1dayA1 TRP 33 H 0.15 0.21 0.00 -0.55 7.97 7.79 1dayA1 TRP 33 HA 0.01 0.06 0.48 -0.75 4.62 4.42 1dayA1 TRP 33 HB2 0.01 -0.02 0.12 -0.04 3.23 3.30 1dayA1 TRP 33 HB3 0.02 -0.01 0.02 -0.04 3.23 3.21 1dayA1 TRP 33 HD1 0.01 0.02 0.05 -0.04 7.22 7.26 1dayA1 TRP 33 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 1dayA1 TRP 33 HE3 0.01 -0.04 -0.43 -0.04 7.59 7.09 1dayA1 TRP 33 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.38 1dayA1 TRP 33 HZ3 0.01 0.09 -0.27 -0.04 7.13 6.92 1dayA1 TRP 33 HH2 0.01 0.02 -0.08 -0.04 7.19 7.09 1dayA1 GLY 34 H 0.24 0.65 0.40 -0.55 8.43 9.18 1dayA1 GLY 34 HA2 0.12 0.15 0.59 -0.51 4.01 4.36 1dayA1 GLY 34 HA3 0.15 -0.04 0.38 -0.51 4.01 3.99 1dayA1 GLU 35 H 0.09 0.16 0.12 -0.55 8.60 8.42 1dayA1 GLU 35 HA 0.06 0.21 0.84 -0.75 4.29 4.64 1dayA1 GLU 35 HB2 0.01 0.11 0.07 -0.04 2.09 2.24 1dayA1 GLU 35 HB3 -0.02 -0.00 0.17 -0.04 1.99 2.10 1dayA1 GLU 35 HG2 -0.03 0.11 -0.02 -0.04 2.34 2.36 1dayA1 GLU 35 HG3 -0.04 -0.30 -0.23 -0.04 2.34 1.73 1dayA1 GLN 36 H 0.05 0.26 0.19 -0.55 8.47 8.42 1dayA1 GLN 36 HA 0.13 0.06 0.32 -0.75 4.36 4.11 1dayA1 GLN 36 HB2 0.06 -0.00 0.00 -0.04 2.15 2.17 1dayA1 GLN 36 HB3 0.04 0.13 0.18 -0.04 2.02 2.33 1dayA1 GLN 36 HG2 0.01 0.03 -0.08 -0.04 2.40 2.32 1dayA1 GLN 36 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.31 1dayA1 GLN 36 HE21 -0.01 0.03 0.07 -0.04 6.97 7.01 1dayA1 GLN 36 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1dayA1 ASP 37 H -0.01 0.05 -0.19 -0.55 8.40 7.70 1dayA1 ASP 37 HA -0.02 0.14 0.29 -0.75 4.63 4.30 1dayA1 ASP 37 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.63 1dayA1 ASP 37 HB3 -0.04 0.05 0.04 -0.04 2.70 2.71 1dayA1 ASP 38 H -0.15 0.35 -0.30 -0.55 8.40 7.76 1dayA1 ASP 38 HA -0.23 0.01 0.39 -0.75 4.63 4.05 1dayA1 ASP 38 HB2 -1.01 0.13 -0.03 -0.04 2.71 1.76 1dayA1 ASP 38 HB3 -0.88 -0.12 0.01 -0.04 2.70 1.67 1dayA1 TYR 39 H -0.07 0.42 -0.29 -0.55 8.29 7.79 1dayA1 TYR 39 HA 0.01 0.32 1.20 -0.75 4.56 5.34 1dayA1 TYR 39 HB2 0.02 0.00 -0.02 -0.04 3.06 3.03 1dayA1 TYR 39 HB3 0.03 -0.03 -0.17 -0.04 2.98 2.77 1dayA1 TYR 39 HD2 0.03 0.05 -0.15 -0.04 7.15 7.04 1dayA1 TYR 39 HE2 0.03 -0.02 -0.14 -0.04 6.85 6.68 1dayA1 GLU 40 H 0.08 0.56 0.22 -0.55 8.60 8.92 1dayA1 GLU 40 HA 0.02 0.16 0.97 -0.75 4.29 4.69 1dayA1 GLU 40 HB2 0.00 0.00 -0.07 -0.04 2.09 1.98 1dayA1 GLU 40 HB3 0.01 0.00 0.03 -0.04 1.99 2.00 1dayA1 GLU 40 HG2 0.01 0.01 -0.54 -0.04 2.34 1.78 1dayA1 GLU 40 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.21 1dayA1 VAL 41 H -0.04 0.13 0.10 -0.55 8.24 7.89 1dayA1 VAL 41 HA 0.03 0.05 0.39 -0.75 4.13 3.85 1dayA1 VAL 41 HB -0.15 -0.01 0.08 -0.04 2.12 1.99 1dayA1 VAL 41 HG13 -0.13 0.00 -0.37 -0.04 0.97 0.43 1dayA1 VAL 41 HG23 -0.38 0.00 -0.07 -0.04 0.95 0.45 1dayA1 VAL 42 H 0.08 0.63 0.38 -0.55 8.24 8.78 1dayA1 VAL 42 HA 0.02 0.14 0.79 -0.75 4.13 4.33 1dayA1 VAL 42 HB 0.02 0.04 -0.07 -0.04 2.12 2.08 1dayA1 VAL 42 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1dayA1 VAL 42 HG23 0.00 0.01 -0.22 -0.04 0.95 0.70 1dayA1 ARG 43 H 0.14 0.37 0.28 -0.55 8.46 8.70 1dayA1 ARG 43 HA 0.15 0.10 0.44 -0.75 4.34 4.28 1dayA1 ARG 43 HB2 0.08 0.08 0.09 -0.04 1.90 2.11 1dayA1 ARG 43 HB3 0.07 0.12 0.15 -0.04 1.80 2.10 1dayA1 ARG 43 HG2 0.05 0.03 -0.14 -0.04 1.67 1.56 1dayA1 ARG 43 HG3 0.08 -0.12 0.05 -0.04 1.67 1.63 1dayA1 ARG 43 HD2 0.06 0.11 -0.04 -0.04 3.22 3.32 1dayA1 ARG 43 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 1dayA1 LYS 44 H 0.18 0.14 0.16 -0.55 8.42 8.34 1dayA1 LYS 44 HA -0.23 0.07 0.69 -0.75 4.32 4.10 1dayA1 LYS 44 HB2 0.14 -0.01 0.16 -0.04 1.87 2.12 1dayA1 LYS 44 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1dayA1 LYS 44 HG2 -0.24 -0.04 0.04 -0.04 1.46 1.18 1dayA1 LYS 44 HG3 -0.88 0.06 0.16 -0.04 1.46 0.76 1dayA1 LYS 44 HD2 0.04 -0.01 0.02 -0.04 1.69 1.69 1dayA1 LYS 44 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1dayA1 LYS 44 HE2 -0.12 -0.04 -0.07 -0.04 2.99 2.72 1dayA1 LYS 44 HE3 -0.27 0.03 0.11 -0.04 2.99 2.81 1dayA1 VAL 45 H -0.20 0.67 0.55 -0.55 8.24 8.71 1dayA1 VAL 45 HA 0.00 0.21 0.98 -0.75 4.13 4.57 1dayA1 VAL 45 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 1dayA1 VAL 45 HG13 0.13 0.01 -0.09 -0.04 0.97 0.98 1dayA1 VAL 45 HG23 0.03 -0.02 -0.29 -0.04 0.95 0.63 1dayA1 GLY 46 H -0.19 0.45 0.43 -0.55 8.43 8.57 1dayA1 GLY 46 HA2 -0.06 0.11 0.49 -0.51 4.01 4.03 1dayA1 GLY 46 HA3 -0.05 0.06 0.39 -0.51 4.01 3.89 1dayA1 ARG 47 H -0.07 0.34 0.25 -0.55 8.46 8.43 1dayA1 ARG 47 HA -0.06 0.13 0.57 -0.75 4.34 4.21 1dayA1 ARG 47 HB2 -0.05 0.14 0.26 -0.04 1.90 2.21 1dayA1 ARG 47 HB3 -0.08 0.01 -0.17 -0.04 1.80 1.52 1dayA1 ARG 47 HG2 -0.07 -0.05 -0.29 -0.04 1.67 1.22 1dayA1 ARG 47 HG3 -0.06 0.03 -0.12 -0.04 1.67 1.48 1dayA1 ARG 47 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 1dayA1 ARG 47 HD3 -0.06 -0.07 -0.13 -0.04 3.22 2.92 1dayA1 GLY 48 H -0.06 0.76 0.40 -0.55 8.43 8.98 1dayA1 GLY 48 HA2 -0.12 0.10 0.47 -0.51 4.01 3.95 1dayA1 GLY 48 HA3 -0.09 0.01 0.31 -0.51 4.01 3.73 1dayA1 LYS 49 H -0.39 0.16 0.13 -0.55 8.42 7.77 1dayA1 LYS 49 HA -0.21 0.10 0.32 -0.75 4.32 3.78 1dayA1 LYS 49 HB2 -0.95 -0.05 0.08 -0.04 1.87 0.91 1dayA1 LYS 49 HB3 -0.60 0.08 -0.21 -0.04 1.79 1.03 1dayA1 LYS 49 HG2 -0.17 0.03 0.02 -0.04 1.46 1.30 1dayA1 LYS 49 HG3 -0.16 0.04 0.07 -0.04 1.46 1.37 1dayA1 LYS 49 HD2 -0.14 -0.00 0.02 -0.04 1.69 1.53 1dayA1 LYS 49 HD3 -0.24 -0.06 0.07 -0.04 1.68 1.41 1dayA1 LYS 49 HE2 -0.07 0.02 0.01 -0.04 2.99 2.90 1dayA1 LYS 49 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86 1dayA1 TYR 50 H -0.56 -0.02 -0.29 -0.55 8.29 6.88 1dayA1 TYR 50 HA 0.03 0.27 0.80 -0.75 4.56 4.91 1dayA1 TYR 50 HB2 0.04 0.00 0.14 -0.04 3.06 3.20 1dayA1 TYR 50 HB3 0.03 0.12 0.06 -0.04 2.98 3.15 1dayA1 TYR 50 HD2 0.02 0.05 -0.14 -0.04 7.15 7.04 1dayA1 TYR 50 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 1dayA1 SER 51 H 0.02 0.37 -0.08 -0.55 8.46 8.22 1dayA1 SER 51 HA 0.13 0.34 0.76 -0.75 4.49 4.96 1dayA1 SER 51 HB2 0.14 0.07 -0.17 -0.04 3.95 3.95 1dayA1 SER 51 HB3 0.19 -0.13 -0.44 -0.04 3.93 3.51 1dayA1 GLU 52 H 0.12 0.72 0.27 -0.55 8.60 9.17 1dayA1 GLU 52 HA -0.06 0.12 0.95 -0.75 4.29 4.55 1dayA1 GLU 52 HB2 0.30 -0.02 0.13 -0.04 2.09 2.46 1dayA1 GLU 52 HB3 0.03 -0.00 0.13 -0.04 1.99 2.11 1dayA1 GLU 52 HG2 0.04 0.10 -0.05 -0.04 2.34 2.39 1dayA1 GLU 52 HG3 0.10 0.01 -0.23 -0.04 2.34 2.18 1dayA1 VAL 53 H -0.28 0.75 0.28 -0.55 8.24 8.44 1dayA1 VAL 53 HA 0.03 0.33 1.16 -0.75 4.13 4.90 1dayA1 VAL 53 HB -0.08 -0.11 -0.02 -0.04 2.12 1.87 1dayA1 VAL 53 HG13 0.06 0.01 -0.17 -0.04 0.97 0.84 1dayA1 VAL 53 HG23 0.04 -0.00 -0.30 -0.04 0.95 0.64 1dayA1 PHE 54 H 0.19 0.65 0.34 -0.55 8.34 8.97 1dayA1 PHE 54 HA 0.07 0.09 1.08 -0.75 4.62 5.11 1dayA1 PHE 54 HB2 0.07 -0.00 0.03 -0.04 3.15 3.21 1dayA1 PHE 54 HB3 0.06 0.07 -0.17 -0.04 3.06 2.98 1dayA1 PHE 54 HD2 0.05 0.06 -0.26 -0.04 7.28 7.09 1dayA1 PHE 54 HE2 0.04 0.01 -0.10 -0.04 7.38 7.29 1dayA1 PHE 54 HZ 0.03 0.03 -0.06 -0.04 7.32 7.28 1dayA1 GLU 55 H 0.18 0.75 0.36 -0.55 8.60 9.34 1dayA1 GLU 55 HA 0.21 0.17 0.83 -0.75 4.29 4.75 1dayA1 GLU 55 HB2 0.20 -0.00 0.17 -0.04 2.09 2.41 1dayA1 GLU 55 HB3 0.08 -0.08 0.25 -0.04 1.99 2.19 1dayA1 GLU 55 HG2 -0.14 0.12 -0.04 -0.04 2.34 2.24 1dayA1 GLU 55 HG3 -0.54 0.01 0.15 -0.04 2.34 1.91 1dayA1 GLY 56 H 0.09 0.71 0.24 -0.55 8.43 8.93 1dayA1 GLY 56 HA2 0.07 0.15 0.83 -0.51 4.01 4.55 1dayA1 GLY 56 HA3 0.11 -0.03 0.07 -0.51 4.01 3.65 1dayA1 ILE 57 H 0.09 0.41 0.15 -0.55 8.25 8.35 1dayA1 ILE 57 HA 0.04 0.21 0.70 -0.75 4.18 4.38 1dayA1 ILE 57 HB 0.01 -0.01 -0.22 -0.04 1.89 1.63 1dayA1 ILE 57 HG12 0.02 0.08 -0.23 -0.04 1.49 1.31 1dayA1 ILE 57 HG13 0.00 0.04 -0.26 -0.04 1.21 0.95 1dayA1 ILE 57 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 1dayA1 ILE 57 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 1dayA1 ASN 58 H 0.09 0.76 0.08 -0.55 8.53 8.92 1dayA1 ASN 58 HA 0.12 0.22 0.79 -0.75 4.76 5.14 1dayA1 ASN 58 HB2 0.25 0.08 0.02 -0.04 2.88 3.19 1dayA1 ASN 58 HB3 0.10 -0.08 0.17 -0.04 2.79 2.93 1dayA1 ASN 58 HD21 0.09 0.02 -0.03 -0.04 7.03 7.07 1dayA1 ASN 58 HD22 0.24 0.07 -0.05 -0.04 7.74 7.96 1dayA1 VAL 59 H -0.10 0.87 0.32 -0.55 8.24 8.78 1dayA1 VAL 59 HA -0.02 0.10 0.47 -0.75 4.13 3.93 1dayA1 VAL 59 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 1dayA1 VAL 59 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.87 1dayA1 VAL 59 HG23 -0.09 0.02 0.06 -0.04 0.95 0.89 1dayA1 ASN 60 H -0.08 0.08 -0.05 -0.55 8.53 7.93 1dayA1 ASN 60 HA -0.03 0.10 0.33 -0.75 4.76 4.41 1dayA1 ASN 60 HB2 -0.03 -0.05 0.03 -0.04 2.88 2.79 1dayA1 ASN 60 HB3 -0.02 0.05 -0.02 -0.04 2.79 2.75 1dayA1 ASN 60 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.90 1dayA1 ASN 60 HD22 -0.04 0.06 -0.00 -0.04 7.74 7.71 1dayA1 ASN 61 H 0.00 0.01 -0.22 -0.55 8.53 7.77 1dayA1 ASN 61 HA 0.01 0.30 1.01 -0.75 4.76 5.33 1dayA1 ASN 61 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 1dayA1 ASN 61 HB3 0.02 0.00 -0.07 -0.04 2.79 2.70 1dayA1 ASN 61 HD21 0.08 0.02 -0.04 -0.04 7.03 7.05 1dayA1 ASN 61 HD22 0.05 0.04 -0.04 -0.04 7.74 7.75 1dayA1 ASN 62 H 0.01 0.39 -0.09 -0.55 8.53 8.29 1dayA1 ASN 62 HA 0.01 0.09 0.28 -0.75 4.76 4.39 1dayA1 ASN 62 HB2 0.01 0.18 -0.29 -0.04 2.88 2.75 1dayA1 ASN 62 HB3 0.01 -0.06 0.13 -0.04 2.79 2.82 1dayA1 ASN 62 HD21 -0.00 0.06 -0.13 -0.04 7.03 6.92 1dayA1 ASN 62 HD22 0.00 -0.11 -0.51 -0.04 7.74 7.09 1dayA1 GLU 63 H 0.04 -0.03 -0.29 -0.55 8.60 7.78 1dayA1 GLU 63 HA 0.03 0.12 0.70 -0.75 4.29 4.38 1dayA1 GLU 63 HB2 0.07 -0.11 0.04 -0.04 2.09 2.05 1dayA1 GLU 63 HB3 0.07 0.13 -0.00 -0.04 1.99 2.15 1dayA1 GLU 63 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 1dayA1 GLU 63 HG3 0.04 0.09 -0.06 -0.04 2.34 2.37 1dayA1 LYS 64 H 0.02 0.08 0.19 -0.55 8.42 8.16 1dayA1 LYS 64 HA -0.05 0.22 0.56 -0.75 4.32 4.29 1dayA1 LYS 64 HB2 -0.07 -0.08 0.01 -0.04 1.87 1.69 1dayA1 LYS 64 HB3 -0.53 0.05 0.15 -0.04 1.79 1.42 1dayA1 LYS 64 HG2 -0.08 0.04 0.09 -0.04 1.46 1.47 1dayA1 LYS 64 HG3 -0.04 -0.02 0.10 -0.04 1.46 1.46 1dayA1 LYS 64 HD2 -0.59 -0.05 -0.01 -0.04 1.69 1.01 1dayA1 LYS 64 HD3 -0.29 0.04 0.02 -0.04 1.68 1.42 1dayA1 LYS 64 HE2 -0.05 0.04 0.02 -0.04 2.99 2.96 1dayA1 LYS 64 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1dayA1 CYS 65 H 0.01 0.48 0.17 -0.55 8.50 8.61 1dayA1 CYS 65 HA 0.17 0.14 0.46 -0.75 4.58 4.60 1dayA1 CYS 65 HB2 0.02 0.09 0.07 -0.04 2.97 3.11 1dayA1 CYS 65 HB3 0.10 0.07 -0.24 -0.04 2.97 2.85 1dayA1 ILE 66 H 0.15 0.68 0.25 -0.55 8.25 8.78 1dayA1 ILE 66 HA 0.24 0.24 1.07 -0.75 4.18 4.97 1dayA1 ILE 66 HB 0.35 -0.00 0.07 -0.04 1.89 2.26 1dayA1 ILE 66 HG12 0.30 -0.04 -0.27 -0.04 1.49 1.44 1dayA1 ILE 66 HG13 0.11 -0.03 -0.02 -0.04 1.21 1.23 1dayA1 ILE 66 HG23 0.26 -0.03 -0.22 -0.04 0.93 0.91 1dayA1 ILE 66 HD13 0.22 0.01 -0.02 -0.04 0.88 1.04 1dayA1 ILE 67 H 0.22 0.72 0.25 -0.55 8.25 8.88 1dayA1 ILE 67 HA 0.06 0.24 0.89 -0.75 4.18 4.61 1dayA1 ILE 67 HB 0.22 -0.03 0.03 -0.04 1.89 2.06 1dayA1 ILE 67 HG12 0.03 0.04 -0.22 -0.04 1.49 1.30 1dayA1 ILE 67 HG13 0.08 -0.09 -0.56 -0.04 1.21 0.60 1dayA1 ILE 67 HG23 0.11 -0.00 -0.23 -0.04 0.93 0.77 1dayA1 ILE 67 HD13 0.11 0.00 -0.43 -0.04 0.88 0.53 1dayA1 LYS 68 H 0.10 0.85 0.22 -0.55 8.42 9.04 1dayA1 LYS 68 HA 0.19 0.21 1.03 -0.75 4.32 4.99 1dayA1 LYS 68 HB2 0.37 -0.04 -0.07 -0.04 1.87 2.09 1dayA1 LYS 68 HB3 0.24 -0.03 0.20 -0.04 1.79 2.16 1dayA1 LYS 68 HG2 0.18 0.05 -0.29 -0.04 1.46 1.36 1dayA1 LYS 68 HG3 0.17 -0.01 -0.15 -0.04 1.46 1.42 1dayA1 LYS 68 HD2 0.39 -0.03 -0.10 -0.04 1.69 1.91 1dayA1 LYS 68 HD3 0.28 0.01 -0.09 -0.04 1.68 1.85 1dayA1 LYS 68 HE2 0.16 0.05 -0.19 -0.04 2.99 2.97 1dayA1 LYS 68 HE3 0.12 -0.00 -0.18 -0.04 2.99 2.89 1dayA1 ILE 69 H 0.23 0.69 0.30 -0.55 8.25 8.92 1dayA1 ILE 69 HA 0.13 0.13 0.76 -0.75 4.18 4.44 1dayA1 ILE 69 HB 0.23 -0.06 0.16 -0.04 1.89 2.17 1dayA1 ILE 69 HG12 0.13 -0.03 -0.14 -0.04 1.49 1.41 1dayA1 ILE 69 HG13 0.32 0.04 -0.06 -0.04 1.21 1.48 1dayA1 ILE 69 HG23 0.10 0.05 -0.17 -0.04 0.93 0.86 1dayA1 ILE 69 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1dayA1 LEU 70 H 0.12 0.64 0.37 -0.55 8.37 8.95 1dayA1 LEU 70 HA 0.13 0.11 0.67 -0.75 4.35 4.51 1dayA1 LEU 70 HB2 0.11 0.14 0.19 -0.04 1.64 2.04 1dayA1 LEU 70 HB3 0.10 0.14 -0.02 -0.04 1.64 1.82 1dayA1 LEU 70 HG 0.09 0.00 0.00 -0.04 1.64 1.70 1dayA1 LEU 70 HD13 0.13 0.00 -0.14 -0.04 0.93 0.88 1dayA1 LEU 70 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1dayA1 LYS 71 H 0.14 0.54 0.18 -0.55 8.42 8.73 1dayA1 LYS 71 HA 0.08 0.11 0.64 -0.75 4.32 4.39 1dayA1 LYS 71 HB2 0.13 -0.04 0.05 -0.04 1.87 1.97 1dayA1 LYS 71 HB3 0.08 0.04 0.09 -0.04 1.79 1.95 1dayA1 LYS 71 HG2 0.07 0.01 -0.16 -0.04 1.46 1.34 1dayA1 LYS 71 HG3 0.09 -0.07 -0.46 -0.04 1.46 0.99 1dayA1 LYS 71 HD2 0.04 0.20 -0.03 -0.04 1.69 1.86 1dayA1 LYS 71 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 1dayA1 LYS 71 HE2 0.05 -0.04 -0.23 -0.04 2.99 2.73 1dayA1 LYS 71 HE3 0.01 -0.06 -0.23 -0.04 2.99 2.67 1dayA1 PRO 72 HA 0.06 0.04 0.45 -0.51 4.44 4.48 1dayA1 PRO 72 HB2 0.04 -0.01 0.13 -0.04 2.28 2.40 1dayA1 PRO 72 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 1dayA1 PRO 72 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1dayA1 PRO 72 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 1dayA1 PRO 72 HD2 0.06 0.09 0.19 -0.04 3.68 3.97 1dayA1 PRO 72 HD3 0.06 0.13 0.22 -0.04 3.65 4.02 1dayA1 VAL 73 H 0.06 0.31 0.29 -0.55 8.24 8.35 1dayA1 VAL 73 HA 0.05 0.10 0.51 -0.75 4.13 4.04 1dayA1 VAL 73 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1dayA1 VAL 73 HG13 0.04 0.02 0.06 -0.04 0.97 1.05 1dayA1 VAL 73 HG23 0.04 0.10 -0.04 -0.04 0.95 1.01 1dayA1 LYS 74 H 0.04 0.14 0.15 -0.55 8.42 8.19 1dayA1 LYS 74 HA 0.04 0.08 0.45 -0.75 4.32 4.15 1dayA1 LYS 74 HB2 0.04 0.09 0.21 -0.04 1.87 2.17 1dayA1 LYS 74 HB3 0.04 -0.12 0.14 -0.04 1.79 1.81 1dayA1 LYS 74 HG2 0.04 0.09 0.11 -0.04 1.46 1.66 1dayA1 LYS 74 HG3 0.05 0.07 0.08 -0.04 1.46 1.61 1dayA1 LYS 74 HD2 0.07 -0.97 0.00 -0.04 1.69 0.75 1dayA1 LYS 74 HD3 0.05 0.03 0.13 -0.04 1.68 1.84 1dayA1 LYS 74 HE2 0.04 0.07 0.05 -0.04 2.99 3.11 1dayA1 LYS 74 HE3 0.05 0.03 0.05 -0.04 2.99 3.08 1dayA1 LYS 75 H 0.06 0.18 0.24 -0.55 8.42 8.34 1dayA1 LYS 75 HA 0.07 0.11 0.39 -0.75 4.32 4.14 1dayA1 LYS 75 HB2 0.10 0.04 0.17 -0.04 1.87 2.13 1dayA1 LYS 75 HB3 0.08 0.05 0.19 -0.04 1.79 2.06 1dayA1 LYS 75 HG2 0.06 -0.01 0.05 -0.04 1.46 1.52 1dayA1 LYS 75 HG3 0.07 0.00 -0.28 -0.04 1.46 1.22 1dayA1 LYS 75 HD2 0.08 0.04 0.01 -0.04 1.69 1.78 1dayA1 LYS 75 HD3 0.10 0.01 0.04 -0.04 1.68 1.80 1dayA1 LYS 75 HE2 0.06 0.05 0.02 -0.04 2.99 3.09 1dayA1 LYS 75 HE3 0.06 -0.02 0.03 -0.04 2.99 3.01 1dayA1 LYS 76 H 0.08 0.02 -0.36 -0.55 8.42 7.60 1dayA1 LYS 76 HA 0.19 0.13 0.55 -0.75 4.32 4.43 1dayA1 LYS 76 HB2 0.25 0.05 0.10 -0.04 1.87 2.22 1dayA1 LYS 76 HB3 0.11 0.00 0.10 -0.04 1.79 1.96 1dayA1 LYS 76 HG2 0.08 -0.07 0.06 -0.04 1.46 1.49 1dayA1 LYS 76 HG3 0.12 0.07 -0.06 -0.04 1.46 1.55 1dayA1 LYS 76 HD2 0.19 0.03 0.01 -0.04 1.69 1.88 1dayA1 LYS 76 HD3 0.09 0.00 0.03 -0.04 1.68 1.77 1dayA1 LYS 76 HE2 0.07 -0.03 0.03 -0.04 2.99 3.02 1dayA1 LYS 76 HE3 0.10 0.03 0.01 -0.04 2.99 3.09 1dayA1 LYS 77 H 0.05 0.15 -0.08 -0.55 8.42 7.98 1dayA1 LYS 77 HA -0.03 0.07 0.37 -0.75 4.32 3.97 1dayA1 LYS 77 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.92 1dayA1 LYS 77 HB3 -0.00 0.10 0.15 -0.04 1.79 2.00 1dayA1 LYS 77 HG2 -0.05 0.03 -0.17 -0.04 1.46 1.23 1dayA1 LYS 77 HG3 -0.11 0.03 -0.01 -0.04 1.46 1.33 1dayA1 LYS 77 HD2 -0.11 -0.07 0.04 -0.04 1.69 1.51 1dayA1 LYS 77 HD3 -0.27 0.01 -0.02 -0.04 1.68 1.36 1dayA1 LYS 77 HE2 -0.15 0.01 0.05 -0.04 2.99 2.86 1dayA1 LYS 77 HE3 -0.37 -0.04 0.02 -0.04 2.99 2.56 1dayA1 ILE 78 H 0.04 0.20 -0.27 -0.55 8.25 7.67 1dayA1 ILE 78 HA 0.02 0.06 0.48 -0.75 4.18 3.99 1dayA1 ILE 78 HB 0.08 0.05 0.08 -0.04 1.89 2.05 1dayA1 ILE 78 HG12 0.10 0.02 -0.01 -0.04 1.49 1.56 1dayA1 ILE 78 HG13 0.05 -0.03 -0.06 -0.04 1.21 1.13 1dayA1 ILE 78 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 1dayA1 ILE 78 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 1dayA1 LYS 79 H 0.07 0.57 -0.07 -0.55 8.42 8.43 1dayA1 LYS 79 HA 0.01 0.06 0.54 -0.75 4.32 4.17 1dayA1 LYS 79 HB2 0.16 0.01 -0.06 -0.04 1.87 1.94 1dayA1 LYS 79 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 1dayA1 LYS 79 HG2 0.10 0.36 0.19 -0.04 1.46 2.08 1dayA1 LYS 79 HG3 0.21 -0.11 0.02 -0.04 1.46 1.53 1dayA1 LYS 79 HD2 0.07 -0.08 0.01 -0.04 1.69 1.64 1dayA1 LYS 79 HD3 0.06 0.10 0.01 -0.04 1.68 1.82 1dayA1 LYS 79 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.83 1dayA1 LYS 79 HE3 0.06 -0.10 0.01 -0.04 2.99 2.93 1dayA1 ARG 80 H -0.10 0.47 -0.26 -0.55 8.46 8.02 1dayA1 ARG 80 HA -0.53 0.02 0.39 -0.75 4.34 3.47 1dayA1 ARG 80 HB2 -0.77 0.03 0.07 -0.04 1.90 1.19 1dayA1 ARG 80 HB3 -0.27 0.06 0.13 -0.04 1.80 1.68 1dayA1 ARG 80 HG2 -0.25 0.09 -0.10 -0.04 1.67 1.37 1dayA1 ARG 80 HG3 -1.11 -0.09 0.05 -0.04 1.67 0.48 1dayA1 ARG 80 HD2 -0.02 -0.05 0.07 -0.04 3.22 3.19 1dayA1 ARG 80 HD3 -0.24 -0.11 -0.01 -0.04 3.22 2.82 1dayA1 GLU 81 H -0.08 0.35 -0.08 -0.55 8.60 8.25 1dayA1 GLU 81 HA 0.03 0.10 0.28 -0.75 4.29 3.95 1dayA1 GLU 81 HB2 0.03 0.10 -0.03 -0.04 2.09 2.14 1dayA1 GLU 81 HB3 0.01 0.17 0.12 -0.04 1.99 2.25 1dayA1 GLU 81 HG2 0.09 0.05 -0.27 -0.04 2.34 2.17 1dayA1 GLU 81 HG3 0.17 -0.09 -0.19 -0.04 2.34 2.19 1dayA1 ILE 82 H -0.01 0.38 -0.36 -0.55 8.25 7.70 1dayA1 ILE 82 HA -0.03 -0.01 0.46 -0.75 4.18 3.85 1dayA1 ILE 82 HB -0.05 0.12 0.08 -0.04 1.89 2.00 1dayA1 ILE 82 HG12 -0.10 -0.06 -0.03 -0.04 1.49 1.26 1dayA1 ILE 82 HG13 -0.03 -0.04 -0.02 -0.04 1.21 1.08 1dayA1 ILE 82 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.58 1dayA1 ILE 82 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.63 1dayA1 LYS 83 H 0.01 0.53 -0.16 -0.55 8.42 8.25 1dayA1 LYS 83 HA -0.00 -0.01 0.41 -0.75 4.32 3.97 1dayA1 LYS 83 HB2 0.12 0.07 0.20 -0.04 1.87 2.22 1dayA1 LYS 83 HB3 0.20 0.08 0.21 -0.04 1.79 2.24 1dayA1 LYS 83 HG2 0.14 -0.09 -0.11 -0.04 1.46 1.36 1dayA1 LYS 83 HG3 0.20 0.05 -0.10 -0.04 1.46 1.57 1dayA1 LYS 83 HD2 -0.01 -0.10 0.10 -0.04 1.69 1.64 1dayA1 LYS 83 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1dayA1 LYS 83 HE2 -0.10 0.26 -0.07 -0.04 2.99 3.04 1dayA1 LYS 83 HE3 -0.12 0.05 0.05 -0.04 2.99 2.93 1dayA1 ILE 84 H -0.01 0.74 -0.11 -0.55 8.25 8.32 1dayA1 ILE 84 HA -0.16 0.07 0.32 -0.75 4.18 3.66 1dayA1 ILE 84 HB -0.03 0.02 0.01 -0.04 1.89 1.85 1dayA1 ILE 84 HG12 -0.57 0.00 -0.13 -0.04 1.49 0.74 1dayA1 ILE 84 HG13 -0.09 0.11 -0.06 -0.04 1.21 1.12 1dayA1 ILE 84 HG23 -0.17 -0.02 -0.23 -0.04 0.93 0.47 1dayA1 ILE 84 HD13 -0.16 -0.04 -0.34 -0.04 0.88 0.30 1dayA1 LEU 85 H -0.08 0.54 -0.16 -0.55 8.37 8.13 1dayA1 LEU 85 HA -0.34 0.00 0.36 -0.75 4.35 3.62 1dayA1 LEU 85 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 1dayA1 LEU 85 HB3 -0.02 -0.10 0.04 -0.04 1.64 1.52 1dayA1 LEU 85 HG -0.00 0.10 0.07 -0.04 1.64 1.77 1dayA1 LEU 85 HD13 0.26 -0.05 -0.12 -0.04 0.93 0.98 1dayA1 LEU 85 HD23 -0.04 -0.04 -0.08 -0.04 0.89 0.69 1dayA1 GLN 86 H -0.07 0.57 -0.24 -0.55 8.47 8.18 1dayA1 GLN 86 HA -0.05 -0.02 0.48 -0.75 4.36 4.02 1dayA1 GLN 86 HB2 -0.05 0.17 0.19 -0.04 2.15 2.42 1dayA1 GLN 86 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 1dayA1 GLN 86 HG2 -0.05 -0.05 0.02 -0.04 2.40 2.28 1dayA1 GLN 86 HG3 -0.06 -0.02 0.02 -0.04 2.39 2.29 1dayA1 GLN 86 HE21 -0.12 -0.07 -0.07 -0.04 6.97 6.67 1dayA1 GLN 86 HE22 -0.09 -0.03 -0.07 -0.04 7.69 7.46 1dayA1 ASN 87 H -0.08 0.52 -0.09 -0.55 8.53 8.33 1dayA1 ASN 87 HA 0.05 -0.02 0.33 -0.75 4.76 4.37 1dayA1 ASN 87 HB2 -0.13 0.08 0.15 -0.04 2.88 2.95 1dayA1 ASN 87 HB3 0.07 -0.04 0.02 -0.04 2.79 2.79 1dayA1 ASN 87 HD21 -0.55 0.39 0.07 -0.04 7.03 6.90 1dayA1 ASN 87 HD22 -0.25 -0.10 -0.06 -0.04 7.74 7.29 1dayA1 LEU 88 H -0.15 0.37 -0.23 -0.55 8.37 7.81 1dayA1 LEU 88 HA 0.14 0.15 0.77 -0.75 4.35 4.66 1dayA1 LEU 88 HB2 -0.44 0.02 -0.01 -0.04 1.64 1.17 1dayA1 LEU 88 HB3 -0.17 -0.11 0.01 -0.04 1.64 1.32 1dayA1 LEU 88 HG -0.31 0.17 -0.06 -0.04 1.64 1.40 1dayA1 LEU 88 HD13 -0.83 -0.05 -0.12 -0.04 0.93 -0.11 1dayA1 LEU 88 HD23 -0.14 0.02 -0.15 -0.04 0.89 0.58 1dayA1 CYS 89 H -0.06 0.38 -0.13 -0.55 8.50 8.13 1dayA1 CYS 89 HA -0.06 -0.06 0.35 -0.75 4.58 4.05 1dayA1 CYS 89 HB2 -0.04 0.04 0.20 -0.04 2.97 3.12 1dayA1 CYS 89 HB3 -0.02 0.11 0.16 -0.04 2.97 3.18 1dayA1 GLY 90 H -0.06 0.10 0.15 -0.55 8.43 8.07 1dayA1 GLY 90 HA2 -0.07 -0.08 0.36 -0.51 4.01 3.71 1dayA1 GLY 90 HA3 -0.07 0.14 0.64 -0.51 4.01 4.22 1dayA1 GLY 91 H -0.18 0.69 -0.24 -0.55 8.43 8.16 1dayA1 GLY 91 HA2 -1.01 0.03 0.43 -0.51 4.01 2.94 1dayA1 GLY 91 HA3 -0.72 0.07 0.28 -0.51 4.01 3.13 1dayA1 PRO 92 HA -0.13 0.02 0.41 -0.51 4.44 4.23 1dayA1 PRO 92 HB2 -0.12 -0.01 -0.06 -0.04 2.28 2.05 1dayA1 PRO 92 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 1dayA1 PRO 92 HG2 -0.13 0.07 -0.02 -0.04 2.03 1.90 1dayA1 PRO 92 HG3 -0.15 0.02 0.07 -0.04 2.03 1.93 1dayA1 PRO 92 HD2 -1.04 0.09 0.22 -0.04 3.68 2.91 1dayA1 PRO 92 HD3 -0.46 0.16 0.20 -0.04 3.65 3.51 1dayA1 ASN 93 H -0.06 0.12 0.18 -0.55 8.53 8.23 1dayA1 ASN 93 HA -0.01 0.06 0.37 -0.75 4.76 4.42 1dayA1 ASN 93 HB2 -0.05 0.11 -0.13 -0.04 2.88 2.76 1dayA1 ASN 93 HB3 -0.03 -0.09 0.06 -0.04 2.79 2.69 1dayA1 ASN 93 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.90 1dayA1 ASN 93 HD22 -0.11 0.33 0.03 -0.04 7.74 7.95 1dayA1 ILE 94 H -0.05 0.48 -0.51 -0.55 8.25 7.62 1dayA1 ILE 94 HA 0.14 0.04 0.75 -0.75 4.18 4.36 1dayA1 ILE 94 HB -0.09 0.05 -0.03 -0.04 1.89 1.78 1dayA1 ILE 94 HG12 -0.03 0.14 -0.39 -0.04 1.49 1.16 1dayA1 ILE 94 HG13 0.00 0.05 -0.08 -0.04 1.21 1.14 1dayA1 ILE 94 HG23 -0.25 0.04 -0.16 -0.04 0.93 0.53 1dayA1 ILE 94 HD13 0.15 -0.02 -0.06 -0.04 0.88 0.92 1dayA1 VAL 95 H 0.19 0.44 0.13 -0.55 8.24 8.46 1dayA1 VAL 95 HA 0.04 -0.04 0.22 -0.75 4.13 3.59 1dayA1 VAL 95 HB 0.06 0.09 -0.03 -0.04 2.12 2.20 1dayA1 VAL 95 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 1dayA1 VAL 95 HG23 -0.13 -0.02 -0.14 -0.04 0.95 0.62 1dayA1 LYS 96 H 0.08 0.02 0.12 -0.55 8.42 8.10 1dayA1 LYS 96 HA 0.05 0.21 0.75 -0.75 4.32 4.57 1dayA1 LYS 96 HB2 0.04 0.07 0.09 -0.04 1.87 2.02 1dayA1 LYS 96 HB3 0.08 -0.18 0.12 -0.04 1.79 1.77 1dayA1 LYS 96 HG2 0.04 0.05 -0.32 -0.04 1.46 1.18 1dayA1 LYS 96 HG3 0.02 0.05 0.02 -0.04 1.46 1.50 1dayA1 LYS 96 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 1dayA1 LYS 96 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 1dayA1 LYS 96 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1dayA1 LYS 96 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1dayA1 LEU 97 H 0.06 0.27 0.14 -0.55 8.37 8.30 1dayA1 LEU 97 HA -0.01 0.06 0.62 -0.75 4.35 4.27 1dayA1 LEU 97 HB2 0.06 -0.02 0.04 -0.04 1.64 1.67 1dayA1 LEU 97 HB3 -0.03 0.06 0.08 -0.04 1.64 1.70 1dayA1 LEU 97 HG -0.15 0.00 -0.26 -0.04 1.64 1.20 1dayA1 LEU 97 HD13 -0.54 0.07 0.09 -0.04 0.93 0.51 1dayA1 LEU 97 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.70 1dayA1 LEU 98 H -0.15 0.78 0.46 -0.55 8.37 8.91 1dayA1 LEU 98 HA -0.02 0.19 0.81 -0.75 4.35 4.59 1dayA1 LEU 98 HB2 -0.12 -0.02 -0.12 -0.04 1.64 1.35 1dayA1 LEU 98 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.46 1dayA1 LEU 98 HG 0.04 0.01 -0.20 -0.04 1.64 1.45 1dayA1 LEU 98 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 1dayA1 LEU 98 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1dayA1 ASP 99 H -0.19 0.38 0.31 -0.55 8.40 8.35 1dayA1 ASP 99 HA -0.02 0.14 0.53 -0.75 4.63 4.52 1dayA1 ASP 99 HB2 0.04 0.03 -0.62 -0.04 2.71 2.13 1dayA1 ASP 99 HB3 -0.09 -0.07 -0.13 -0.04 2.70 2.37 1dayA1 ILE 100 H 0.02 0.30 0.17 -0.55 8.25 8.19 1dayA1 ILE 100 HA -0.04 0.23 0.96 -0.75 4.18 4.58 1dayA1 ILE 100 HB -0.18 -0.01 0.12 -0.04 1.89 1.78 1dayA1 ILE 100 HG12 -0.16 0.03 -0.04 -0.04 1.49 1.27 1dayA1 ILE 100 HG13 -0.14 -0.07 -0.42 -0.04 1.21 0.54 1dayA1 ILE 100 HG23 -0.21 0.01 -0.09 -0.04 0.93 0.59 1dayA1 ILE 100 HD13 -0.26 0.02 -0.09 -0.04 0.88 0.50 1dayA1 VAL 101 H 0.18 0.63 0.29 -0.55 8.24 8.80 1dayA1 VAL 101 HA 0.41 0.16 0.72 -0.75 4.13 4.66 1dayA1 VAL 101 HB 0.15 -0.03 -0.03 -0.04 2.12 2.17 1dayA1 VAL 101 HG13 0.24 0.01 -0.60 -0.04 0.97 0.59 1dayA1 VAL 101 HG23 0.14 0.02 -0.15 -0.04 0.95 0.93 1dayA1 ARG 102 H 0.05 0.26 0.15 -0.55 8.46 8.37 1dayA1 ARG 102 HA -0.09 0.33 0.68 -0.75 4.34 4.50 1dayA1 ARG 102 HB2 -0.52 -0.05 -0.04 -0.04 1.90 1.24 1dayA1 ARG 102 HB3 -0.39 0.08 -0.31 -0.04 1.80 1.14 1dayA1 ARG 102 HG2 -0.83 0.07 -0.15 -0.04 1.67 0.72 1dayA1 ARG 102 HG3 -2.56 0.00 -0.22 -0.04 1.67 -1.15 1dayA1 ARG 102 HD2 -2.50 -0.03 -0.09 -0.04 3.22 0.55 1dayA1 ARG 102 HD3 -0.82 -0.03 -0.11 -0.04 3.22 2.22 1dayA1 ASP 103 H -0.07 0.43 0.12 -0.55 8.40 8.34 1dayA1 ASP 103 HA -0.03 0.07 0.70 -0.75 4.63 4.62 1dayA1 ASP 103 HB2 -0.00 0.11 0.09 -0.04 2.71 2.86 1dayA1 ASP 103 HB3 -0.02 0.02 0.21 -0.04 2.70 2.88 1dayA1 GLN 104 H -0.03 0.16 0.15 -0.55 8.47 8.20 1dayA1 GLN 104 HA -0.10 0.13 0.37 -0.75 4.36 4.01 1dayA1 GLN 104 HB2 -0.03 0.01 0.17 -0.04 2.15 2.26 1dayA1 GLN 104 HB3 0.00 -0.08 0.15 -0.04 2.02 2.06 1dayA1 GLN 104 HG2 -0.01 0.04 -0.11 -0.04 2.40 2.27 1dayA1 GLN 104 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 1dayA1 GLN 104 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1dayA1 GLN 104 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1dayA1 HIS 105 H 0.08 0.04 -0.03 -0.55 8.41 7.97 1dayA1 HIS 105 HA -0.04 0.11 0.35 -0.75 4.63 4.31 1dayA1 HIS 105 HB2 -0.03 -0.02 0.11 -0.04 3.26 3.29 1dayA1 HIS 105 HB3 -0.03 -0.05 0.07 -0.04 3.20 3.16 1dayA1 HIS 105 HD2 -0.02 0.00 0.03 -0.04 6.97 6.94 1dayA1 HIS 105 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 1dayA1 SER 106 H 0.00 -0.06 -0.26 -0.55 8.46 7.60 1dayA1 SER 106 HA -0.15 0.32 1.03 -0.75 4.49 4.93 1dayA1 SER 106 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 1dayA1 SER 106 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.83 1dayA1 LYS 107 H -0.09 0.45 -0.08 -0.55 8.42 8.14 1dayA1 LYS 107 HA -0.21 0.06 0.29 -0.75 4.32 3.70 1dayA1 LYS 107 HB2 -0.09 0.17 0.16 -0.04 1.87 2.07 1dayA1 LYS 107 HB3 -0.19 -0.07 0.17 -0.04 1.79 1.66 1dayA1 LYS 107 HG2 -0.12 0.03 -0.36 -0.04 1.46 0.97 1dayA1 LYS 107 HG3 -0.11 -0.04 -0.06 -0.04 1.46 1.21 1dayA1 LYS 107 HD2 -0.27 -0.07 -0.01 -0.04 1.69 1.29 1dayA1 LYS 107 HD3 -0.19 0.12 0.03 -0.04 1.68 1.61 1dayA1 LYS 107 HE2 -0.10 0.06 -0.03 -0.04 2.99 2.88 1dayA1 LYS 107 HE3 -0.11 -0.05 -0.02 -0.04 2.99 2.77 1dayA1 THR 108 H -0.05 -0.08 -0.15 -0.55 8.28 7.46 1dayA1 THR 108 HA 0.02 0.23 0.57 -0.75 4.39 4.45 1dayA1 THR 108 HB 0.02 -0.17 0.10 -0.04 4.32 4.22 1dayA1 THR 108 HG23 0.06 0.04 -0.08 -0.04 1.22 1.19 1dayA1 PRO 109 HA 0.17 0.28 0.79 -0.51 4.44 5.17 1dayA1 PRO 109 HB2 0.26 -0.00 -0.05 -0.04 2.28 2.45 1dayA1 PRO 109 HB3 0.44 0.02 0.05 -0.04 2.02 2.49 1dayA1 PRO 109 HG2 0.13 -0.04 0.11 -0.04 2.03 2.19 1dayA1 PRO 109 HG3 0.17 0.03 0.07 -0.04 2.03 2.25 1dayA1 PRO 109 HD2 0.08 0.12 0.21 -0.04 3.68 4.05 1dayA1 PRO 109 HD3 0.07 0.40 0.33 -0.04 3.65 4.40 1dayA1 SER 110 H 0.19 0.78 0.39 -0.55 8.46 9.27 1dayA1 SER 110 HA 0.10 0.32 1.04 -0.75 4.49 5.19 1dayA1 SER 110 HB2 0.09 -0.08 -0.04 -0.04 3.95 3.88 1dayA1 SER 110 HB3 0.06 -0.02 -0.20 -0.04 3.93 3.73 1dayA1 LEU 111 H 0.04 0.68 0.34 -0.55 8.37 8.88 1dayA1 LEU 111 HA -0.16 0.19 1.05 -0.75 4.35 4.67 1dayA1 LEU 111 HB2 -0.14 -0.09 0.09 -0.04 1.64 1.46 1dayA1 LEU 111 HB3 -0.63 0.05 0.02 -0.04 1.64 1.04 1dayA1 LEU 111 HG 0.04 0.03 -0.04 -0.04 1.64 1.62 1dayA1 LEU 111 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.94 1dayA1 LEU 111 HD23 -0.06 0.03 -0.07 -0.04 0.89 0.75 1dayA1 ILE 112 H -0.35 0.68 0.34 -0.55 8.25 8.37 1dayA1 ILE 112 HA -0.24 0.36 1.07 -0.75 4.18 4.62 1dayA1 ILE 112 HB -0.38 -0.19 0.13 -0.04 1.89 1.41 1dayA1 ILE 112 HG12 -0.23 0.07 -0.38 -0.04 1.49 0.90 1dayA1 ILE 112 HG13 -0.70 -0.02 -0.23 -0.04 1.21 0.21 1dayA1 ILE 112 HG23 -0.73 0.02 -0.12 -0.04 0.93 0.06 1dayA1 ILE 112 HD13 -0.21 0.00 -0.34 -0.04 0.88 0.29 1dayA1 PHE 113 H 0.06 0.55 0.37 -0.55 8.34 8.77 1dayA1 PHE 113 HA -0.01 0.23 1.24 -0.75 4.62 5.33 1dayA1 PHE 113 HB2 0.05 -0.02 -0.02 -0.04 3.15 3.11 1dayA1 PHE 113 HB3 0.04 0.02 0.02 -0.04 3.06 3.10 1dayA1 PHE 113 HD2 0.04 0.06 -0.35 -0.04 7.28 7.00 1dayA1 PHE 113 HE2 0.07 0.02 -0.15 -0.04 7.38 7.27 1dayA1 PHE 113 HZ 0.09 -0.02 -0.11 -0.04 7.32 7.24 1dayA1 GLU 114 H 0.20 0.39 0.23 -0.55 8.60 8.88 1dayA1 GLU 114 HA 0.13 0.10 0.37 -0.75 4.29 4.13 1dayA1 GLU 114 HB2 0.09 0.04 0.05 -0.04 2.09 2.23 1dayA1 GLU 114 HB3 0.09 0.04 0.12 -0.04 1.99 2.20 1dayA1 GLU 114 HG2 0.11 -0.07 0.01 -0.04 2.34 2.35 1dayA1 GLU 114 HG3 0.06 -0.01 -0.58 -0.04 2.34 1.77 1dayA1 TYR 115 H 0.20 0.22 0.07 -0.55 8.29 8.23 1dayA1 TYR 115 HA 0.07 0.16 0.69 -0.75 4.56 4.73 1dayA1 TYR 115 HB2 0.07 -0.02 -0.47 -0.04 3.06 2.61 1dayA1 TYR 115 HB3 0.06 0.02 -0.18 -0.04 2.98 2.84 1dayA1 TYR 115 HD2 0.06 0.02 -0.20 -0.04 7.15 6.99 1dayA1 TYR 115 HE2 0.05 -0.04 -0.09 -0.04 6.85 6.73 1dayA1 VAL 116 H -0.61 0.21 0.05 -0.55 8.24 7.34 1dayA1 VAL 116 HA -0.17 0.26 0.91 -0.75 4.13 4.36 1dayA1 VAL 116 HB -0.21 -0.04 -0.04 -0.04 2.12 1.78 1dayA1 VAL 116 HG13 -0.08 0.01 -0.53 -0.04 0.97 0.32 1dayA1 VAL 116 HG23 -0.07 0.03 -0.31 -0.04 0.95 0.56 1dayA1 ASN 117 H -0.07 0.18 -0.04 -0.55 8.53 8.05 1dayA1 ASN 117 HA -0.07 0.14 0.66 -0.75 4.76 4.74 1dayA1 ASN 117 HB2 0.25 0.03 0.04 -0.04 2.88 3.16 1dayA1 ASN 117 HB3 0.08 -0.06 0.18 -0.04 2.79 2.94 1dayA1 ASN 117 HD21 0.08 0.03 0.00 -0.04 7.03 7.09 1dayA1 ASN 117 HD22 0.08 -0.05 0.04 -0.04 7.74 7.78 1dayA1 ASN 118 H -0.14 0.37 0.01 -0.55 8.53 8.23 1dayA1 ASN 118 HA -0.04 0.24 0.23 -0.75 4.76 4.44 1dayA1 ASN 118 HB2 -0.10 -0.03 -0.03 -0.04 2.88 2.69 1dayA1 ASN 118 HB3 -0.05 0.02 0.02 -0.04 2.79 2.74 1dayA1 ASN 118 HD21 0.00 -0.03 -0.13 -0.04 7.03 6.84 1dayA1 ASN 118 HD22 -0.01 -0.00 -0.16 -0.04 7.74 7.53 1dayA1 THR 119 H -0.02 0.32 0.25 -0.55 8.28 8.28 1dayA1 THR 119 HA 0.00 0.16 0.84 -0.75 4.39 4.64 1dayA1 THR 119 HB -0.01 -0.03 0.20 -0.04 4.32 4.44 1dayA1 THR 119 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1dayA1 ASP 120 H -0.04 0.18 0.06 -0.55 8.40 8.06 1dayA1 ASP 120 HA -0.06 0.07 0.46 -0.75 4.63 4.35 1dayA1 ASP 120 HB2 -0.08 0.12 0.13 -0.04 2.71 2.85 1dayA1 ASP 120 HB3 -0.11 0.00 0.11 -0.04 2.70 2.66 1dayA1 PHE 121 H -0.04 0.17 0.20 -0.55 8.34 8.12 1dayA1 PHE 121 HA -0.45 0.12 0.37 -0.75 4.62 3.90 1dayA1 PHE 121 HB2 -2.15 0.04 0.11 -0.04 3.15 1.11 1dayA1 PHE 121 HB3 -0.64 0.15 0.16 -0.04 3.06 2.69 1dayA1 PHE 121 HD2 -0.47 0.07 -0.11 -0.04 7.28 6.73 1dayA1 PHE 121 HE2 -0.75 0.04 -0.05 -0.04 7.38 6.58 1dayA1 PHE 121 HZ -0.28 0.04 -0.02 -0.04 7.32 7.01 1dayA1 LYS 122 H -1.15 0.06 -0.14 -0.55 8.42 6.63 1dayA1 LYS 122 HA -0.35 0.13 0.35 -0.75 4.32 3.69 1dayA1 LYS 122 HB2 -0.41 -0.02 -0.02 -0.04 1.87 1.38 1dayA1 LYS 122 HB3 -0.28 0.09 0.05 -0.04 1.79 1.61 1dayA1 LYS 122 HG2 -0.84 0.02 -0.04 -0.04 1.46 0.56 1dayA1 LYS 122 HG3 -1.38 -0.10 0.02 -0.04 1.46 -0.04 1dayA1 LYS 122 HD2 -0.22 0.02 -0.02 -0.04 1.69 1.42 1dayA1 LYS 122 HD3 -0.17 0.08 -0.02 -0.04 1.68 1.53 1dayA1 LYS 122 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.95 1dayA1 LYS 122 HE3 -0.11 -0.05 -0.02 -0.04 2.99 2.77 1dayA1 VAL 123 H -0.22 0.14 -0.48 -0.55 8.24 7.13 1dayA1 VAL 123 HA -0.06 0.21 0.81 -0.75 4.13 4.33 1dayA1 VAL 123 HB -0.07 0.00 0.06 -0.04 2.12 2.07 1dayA1 VAL 123 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1dayA1 VAL 123 HG23 -0.09 -0.02 -0.12 -0.04 0.95 0.67 1dayA1 LEU 124 H -0.09 0.60 0.07 -0.55 8.37 8.41 1dayA1 LEU 124 HA 0.00 0.04 0.31 -0.75 4.35 3.94 1dayA1 LEU 124 HB2 -0.03 -0.08 -0.00 -0.04 1.64 1.49 1dayA1 LEU 124 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1dayA1 LEU 124 HG 0.02 0.03 -0.31 -0.04 1.64 1.34 1dayA1 LEU 124 HD13 -0.34 -0.02 -0.02 -0.04 0.93 0.52 1dayA1 LEU 124 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1dayA1 TYR 125 H 0.14 0.44 0.05 -0.55 8.29 8.37 1dayA1 TYR 125 HA -0.01 -0.06 0.21 -0.75 4.56 3.94 1dayA1 TYR 125 HB2 0.05 0.14 0.09 -0.04 3.06 3.30 1dayA1 TYR 125 HB3 0.03 0.01 0.01 -0.04 2.98 2.99 1dayA1 TYR 125 HD2 0.02 -0.05 -0.04 -0.04 7.15 7.05 1dayA1 TYR 125 HE2 -0.09 -0.01 -0.00 -0.04 6.85 6.71 1dayA1 PRO 126 HA 0.08 0.09 0.31 -0.51 4.44 4.40 1dayA1 PRO 126 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1dayA1 PRO 126 HB3 0.04 -0.01 0.08 -0.04 2.02 2.10 1dayA1 PRO 126 HG2 0.01 0.14 0.02 -0.04 2.03 2.15 1dayA1 PRO 126 HG3 0.05 -0.03 -0.01 -0.04 2.03 2.00 1dayA1 PRO 126 HD2 0.03 0.24 -0.70 -0.04 3.68 3.21 1dayA1 PRO 126 HD3 0.10 0.04 -0.07 -0.04 3.65 3.68 1dayA1 THR 127 H 0.06 0.54 -0.38 -0.55 8.28 7.96 1dayA1 THR 127 HA 0.06 0.09 0.76 -0.75 4.39 4.54 1dayA1 THR 127 HB 0.07 -0.11 0.10 -0.04 4.32 4.35 1dayA1 THR 127 HG23 0.04 0.06 0.01 -0.04 1.22 1.28 1dayA1 LEU 128 H 0.06 0.54 -0.05 -0.55 8.37 8.38 1dayA1 LEU 128 HA 0.09 -0.09 0.43 -0.75 4.35 4.03 1dayA1 LEU 128 HB2 0.02 0.23 0.16 -0.04 1.64 2.00 1dayA1 LEU 128 HB3 0.06 -0.07 -0.10 -0.04 1.64 1.49 1dayA1 LEU 128 HG -0.00 0.11 -0.11 -0.04 1.64 1.60 1dayA1 LEU 128 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.62 1dayA1 LEU 128 HD23 -0.03 -0.04 -0.09 -0.04 0.89 0.69 1dayA1 THR 129 H 0.13 0.03 0.19 -0.55 8.28 8.08 1dayA1 THR 129 HA 0.13 0.23 0.54 -0.75 4.39 4.54 1dayA1 THR 129 HB 0.10 -0.03 0.17 -0.04 4.32 4.53 1dayA1 THR 129 HG23 0.09 0.05 0.10 -0.04 1.22 1.41 1dayA1 ASP 130 H 0.12 0.20 0.18 -0.55 8.40 8.34 1dayA1 ASP 130 HA -0.01 0.14 0.40 -0.75 4.63 4.42 1dayA1 ASP 130 HB2 0.02 0.25 0.25 -0.04 2.71 3.19 1dayA1 ASP 130 HB3 0.06 -0.10 0.22 -0.04 2.70 2.84 1dayA1 TYR 131 H 0.15 0.10 -0.10 -0.55 8.29 7.89 1dayA1 TYR 131 HA -0.07 0.07 0.44 -0.75 4.56 4.24 1dayA1 TYR 131 HB2 -0.05 0.03 0.09 -0.04 3.06 3.09 1dayA1 TYR 131 HB3 -0.04 -0.00 0.03 -0.04 2.98 2.94 1dayA1 TYR 131 HD2 -0.10 -0.01 -0.10 -0.04 7.15 6.90 1dayA1 TYR 131 HE2 -0.15 -0.01 -0.17 -0.04 6.85 6.49 1dayA1 ASP 132 H 0.11 0.10 -0.28 -0.55 8.40 7.79 1dayA1 ASP 132 HA -0.09 0.04 0.39 -0.75 4.63 4.21 1dayA1 ASP 132 HB2 0.12 0.26 0.06 -0.04 2.71 3.10 1dayA1 ASP 132 HB3 0.25 0.02 -0.04 -0.04 2.70 2.89 1dayA1 ILE 133 H 0.03 0.49 -0.31 -0.55 8.25 7.91 1dayA1 ILE 133 HA 0.07 -0.01 0.38 -0.75 4.18 3.86 1dayA1 ILE 133 HB 0.04 0.18 0.20 -0.04 1.89 2.27 1dayA1 ILE 133 HG12 -0.04 -0.08 -0.05 -0.04 1.49 1.28 1dayA1 ILE 133 HG13 0.02 0.22 -0.13 -0.04 1.21 1.28 1dayA1 ILE 133 HG23 0.14 -0.02 -0.07 -0.04 0.93 0.94 1dayA1 ILE 133 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1dayA1 ARG 134 H -0.08 0.45 -0.06 -0.55 8.46 8.21 1dayA1 ARG 134 HA 0.01 -0.02 0.17 -0.75 4.34 3.75 1dayA1 ARG 134 HB2 -0.48 0.12 0.20 -0.04 1.90 1.70 1dayA1 ARG 134 HB3 -0.39 -0.06 0.04 -0.04 1.80 1.34 1dayA1 ARG 134 HG2 -0.72 -0.06 0.03 -0.04 1.67 0.88 1dayA1 ARG 134 HG3 -0.27 0.20 0.06 -0.04 1.67 1.61 1dayA1 ARG 134 HD2 -0.39 -0.10 0.06 -0.04 3.22 2.74 1dayA1 ARG 134 HD3 -1.28 0.26 0.08 -0.04 3.22 2.24 1dayA1 TYR 135 H -0.28 0.70 -0.13 -0.55 8.29 8.03 1dayA1 TYR 135 HA -0.26 -0.01 0.38 -0.75 4.56 3.93 1dayA1 TYR 135 HB2 -0.70 -0.03 0.06 -0.04 3.06 2.34 1dayA1 TYR 135 HB3 -0.52 0.00 0.19 -0.04 2.98 2.60 1dayA1 TYR 135 HD2 -0.80 -0.01 -0.05 -0.04 7.15 6.24 1dayA1 TYR 135 HE2 -0.15 0.02 -0.05 -0.04 6.85 6.63 1dayA1 TYR 136 H -0.05 0.95 0.04 -0.55 8.29 8.67 1dayA1 TYR 136 HA -0.18 -0.01 0.35 -0.75 4.56 3.97 1dayA1 TYR 136 HB2 -0.03 0.12 0.10 -0.04 3.06 3.21 1dayA1 TYR 136 HB3 -0.05 -0.08 -0.04 -0.04 2.98 2.77 1dayA1 TYR 136 HD2 0.03 -0.00 -0.15 -0.04 7.15 6.99 1dayA1 TYR 136 HE2 0.21 -0.02 -0.23 -0.04 6.85 6.77 1dayA1 ILE 137 H 0.09 0.81 -0.13 -0.55 8.25 8.47 1dayA1 ILE 137 HA -0.00 -0.04 0.39 -0.75 4.18 3.78 1dayA1 ILE 137 HB 0.27 0.15 0.04 -0.04 1.89 2.31 1dayA1 ILE 137 HG12 0.12 0.07 0.00 -0.04 1.49 1.65 1dayA1 ILE 137 HG13 0.33 -0.03 -0.06 -0.04 1.21 1.41 1dayA1 ILE 137 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.84 1dayA1 ILE 137 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 1dayA1 TYR 138 H -0.04 0.54 -0.21 -0.55 8.29 8.03 1dayA1 TYR 138 HA -0.67 -0.04 0.35 -0.75 4.56 3.44 1dayA1 TYR 138 HB2 -0.50 0.04 0.13 -0.04 3.06 2.69 1dayA1 TYR 138 HB3 -0.38 0.14 0.18 -0.04 2.98 2.87 1dayA1 TYR 138 HD2 -0.67 0.01 -0.06 -0.04 7.15 6.39 1dayA1 TYR 138 HE2 -0.16 0.19 0.02 -0.04 6.85 6.85 1dayA1 GLU 139 H -0.26 0.64 -0.06 -0.55 8.60 8.37 1dayA1 GLU 139 HA -0.23 0.01 0.41 -0.75 4.29 3.73 1dayA1 GLU 139 HB2 -0.16 0.07 0.08 -0.04 2.09 2.05 1dayA1 GLU 139 HB3 -0.12 -0.06 -0.02 -0.04 1.99 1.76 1dayA1 GLU 139 HG2 -0.86 0.17 0.04 -0.04 2.34 1.65 1dayA1 GLU 139 HG3 -0.65 0.01 -0.04 -0.04 2.34 1.62 1dayA1 LEU 140 H -0.11 0.68 -0.16 -0.55 8.37 8.23 1dayA1 LEU 140 HA -0.10 0.00 0.49 -0.75 4.35 3.98 1dayA1 LEU 140 HB2 -0.07 0.00 0.04 -0.04 1.64 1.57 1dayA1 LEU 140 HB3 -0.08 0.09 0.17 -0.04 1.64 1.77 1dayA1 LEU 140 HG -0.11 -0.03 -0.17 -0.04 1.64 1.28 1dayA1 LEU 140 HD13 -0.15 -0.03 0.01 -0.04 0.93 0.71 1dayA1 LEU 140 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 1dayA1 LEU 141 H -0.23 0.91 -0.10 -0.55 8.37 8.41 1dayA1 LEU 141 HA -0.16 -0.14 0.33 -0.75 4.35 3.63 1dayA1 LEU 141 HB2 -0.51 0.24 0.17 -0.04 1.64 1.50 1dayA1 LEU 141 HB3 -0.32 -0.06 0.01 -0.04 1.64 1.23 1dayA1 LEU 141 HG -0.18 0.18 0.01 -0.04 1.64 1.60 1dayA1 LEU 141 HD13 -0.43 -0.03 -0.25 -0.04 0.93 0.18 1dayA1 LEU 141 HD23 -0.03 -0.04 -0.03 -0.04 0.89 0.76 1dayA1 LYS 142 H -0.31 0.49 -0.30 -0.55 8.42 7.74 1dayA1 LYS 142 HA -0.21 -0.04 0.35 -0.75 4.32 3.67 1dayA1 LYS 142 HB2 -0.18 0.20 0.09 -0.04 1.87 1.94 1dayA1 LYS 142 HB3 -0.14 -0.04 -0.05 -0.04 1.79 1.51 1dayA1 LYS 142 HG2 -0.29 -0.06 0.02 -0.04 1.46 1.08 1dayA1 LYS 142 HG3 -0.47 0.17 0.03 -0.04 1.46 1.15 1dayA1 LYS 142 HD2 -0.13 0.00 -0.00 -0.04 1.69 1.52 1dayA1 LYS 142 HD3 -0.11 -0.03 -0.00 -0.04 1.68 1.49 1dayA1 LYS 142 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1dayA1 LYS 142 HE3 -0.17 0.02 -0.10 -0.04 2.99 2.70 1dayA1 ALA 143 H -0.11 0.41 -0.16 -0.55 8.40 7.99 1dayA1 ALA 143 HA 0.01 0.22 0.45 -0.75 4.34 4.27 1dayA1 ALA 143 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1dayA1 LEU 144 H -0.13 0.54 -0.08 -0.55 8.37 8.16 1dayA1 LEU 144 HA -0.25 -0.00 0.49 -0.75 4.35 3.83 1dayA1 LEU 144 HB2 -0.16 0.09 0.09 -0.04 1.64 1.62 1dayA1 LEU 144 HB3 -0.36 -0.12 0.01 -0.04 1.64 1.12 1dayA1 LEU 144 HG -0.14 0.18 -0.00 -0.04 1.64 1.63 1dayA1 LEU 144 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1dayA1 LEU 144 HD23 -0.12 -0.03 0.01 -0.04 0.89 0.71 1dayA1 ASP 145 H -0.14 0.93 -0.01 -0.55 8.40 8.64 1dayA1 ASP 145 HA -0.02 -0.16 0.39 -0.75 4.63 4.10 1dayA1 ASP 145 HB2 -0.04 -0.09 -0.11 -0.04 2.71 2.43 1dayA1 ASP 145 HB3 -0.06 0.19 0.06 -0.04 2.70 2.85 1dayA1 TYR 146 H 0.01 0.66 -0.26 -0.55 8.29 8.15 1dayA1 TYR 146 HA -0.15 -0.01 0.53 -0.75 4.56 4.17 1dayA1 TYR 146 HB2 -0.10 -0.00 0.16 -0.04 3.06 3.08 1dayA1 TYR 146 HB3 -0.09 0.13 0.18 -0.04 2.98 3.16 1dayA1 TYR 146 HD2 -0.10 -0.02 -0.04 -0.04 7.15 6.95 1dayA1 TYR 146 HE2 -0.08 0.04 0.04 -0.04 6.85 6.81 1dayA1 CYS 147 H -0.05 0.61 -0.00 -0.55 8.50 8.51 1dayA1 CYS 147 HA -0.19 0.12 0.28 -0.75 4.58 4.03 1dayA1 CYS 147 HB2 0.19 -0.04 -0.04 -0.04 2.97 3.04 1dayA1 CYS 147 HB3 0.23 0.03 0.03 -0.04 2.97 3.22 1dayA1 HIS 148 H -0.28 0.53 -0.06 -0.55 8.41 8.05 1dayA1 HIS 148 HA -0.41 0.08 0.49 -0.75 4.63 4.04 1dayA1 HIS 148 HB2 -0.20 0.07 0.16 -0.04 3.26 3.24 1dayA1 HIS 148 HB3 -0.87 -0.11 0.06 -0.04 3.20 2.23 1dayA1 HIS 148 HD2 0.17 0.30 0.11 -0.04 6.97 7.50 1dayA1 HIS 148 HE1 0.07 -0.06 -0.00 -0.04 7.75 7.72 1dayA1 SER 149 H -0.57 0.60 -0.12 -0.55 8.46 7.82 1dayA1 SER 149 HA -2.09 -0.11 0.39 -0.75 4.49 1.93 1dayA1 SER 149 HB2 -0.75 -0.10 0.14 -0.04 3.95 3.20 1dayA1 SER 149 HB3 -0.92 -0.00 0.17 -0.04 3.93 3.14 1dayA1 GLN 150 H -0.40 0.28 -0.61 -0.55 8.47 7.20 1dayA1 GLN 150 HA -0.22 0.14 0.87 -0.75 4.36 4.40 1dayA1 GLN 150 HB2 -0.22 0.02 0.06 -0.04 2.15 1.97 1dayA1 GLN 150 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 1dayA1 GLN 150 HG2 -1.11 0.20 0.00 -0.04 2.40 1.45 1dayA1 GLN 150 HG3 -0.52 0.07 -0.02 -0.04 2.39 1.88 1dayA1 GLN 150 HE21 -0.21 -0.06 -0.06 -0.04 6.97 6.60 1dayA1 GLN 150 HE22 -0.58 -0.02 -0.16 -0.04 7.69 6.89 1dayA1 GLY 151 H -0.11 0.58 -0.24 -0.55 8.43 8.11 1dayA1 GLY 151 HA2 0.33 0.00 0.39 -0.51 4.01 4.21 1dayA1 GLY 151 HA3 0.24 0.06 0.50 -0.51 4.01 4.31 1dayA1 ILE 152 H 0.13 0.60 0.07 -0.55 8.25 8.49 1dayA1 ILE 152 HA 0.08 0.29 1.08 -0.75 4.18 4.87 1dayA1 ILE 152 HB 0.00 0.11 -0.08 -0.04 1.89 1.88 1dayA1 ILE 152 HG12 -0.65 -0.08 -0.30 -0.04 1.49 0.42 1dayA1 ILE 152 HG13 -0.36 0.07 -0.60 -0.04 1.21 0.28 1dayA1 ILE 152 HG23 0.15 -0.05 -0.37 -0.04 0.93 0.62 1dayA1 ILE 152 HD13 -0.25 0.03 -0.16 -0.04 0.88 0.46 1dayA1 MET 153 H 0.10 0.81 0.27 -0.55 8.47 9.10 1dayA1 MET 153 HA 0.38 0.04 0.75 -0.75 4.52 4.94 1dayA1 MET 153 HB2 0.01 0.08 -0.03 -0.04 2.15 2.17 1dayA1 MET 153 HB3 0.08 -0.13 -0.12 -0.04 2.03 1.82 1dayA1 MET 153 HG2 -0.22 -0.15 -0.21 -0.04 2.63 2.02 1dayA1 MET 153 HG3 -0.08 0.16 -0.13 -0.04 2.56 2.47 1dayA1 MET 153 HE3 -0.85 0.03 -0.17 -0.04 2.10 1.07 1dayA1 HIS 154 H 0.29 0.09 0.09 -0.55 8.41 8.33 1dayA1 HIS 154 HA -0.09 0.17 0.31 -0.75 4.63 4.27 1dayA1 HIS 154 HB2 -0.21 0.11 0.06 -0.04 3.26 3.17 1dayA1 HIS 154 HB3 -0.15 -0.20 0.13 -0.04 3.20 2.93 1dayA1 HIS 154 HD2 -3.79 0.02 -0.15 -0.04 6.97 3.01 1dayA1 HIS 154 HE1 -0.43 0.05 -0.06 -0.04 7.75 7.27 1dayA1 ARG 155 H 0.09 -0.00 -0.05 -0.55 8.46 7.95 1dayA1 ARG 155 HA 0.01 -0.03 0.13 -0.75 4.34 3.70 1dayA1 ARG 155 HB2 -0.05 0.33 -0.07 -0.04 1.90 2.06 1dayA1 ARG 155 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 1dayA1 ARG 155 HG2 0.05 -0.13 -0.20 -0.04 1.67 1.35 1dayA1 ARG 155 HG3 0.02 0.05 -0.65 -0.04 1.67 1.05 1dayA1 ARG 155 HD2 0.18 -0.02 -0.11 -0.04 3.22 3.23 1dayA1 ARG 155 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.01 1dayA1 ASP 156 H 0.22 0.01 -0.32 -0.55 8.40 7.76 1dayA1 ASP 156 HA 0.01 0.05 0.56 -0.75 4.63 4.49 1dayA1 ASP 156 HB2 -0.11 0.08 -0.46 -0.04 2.71 2.18 1dayA1 ASP 156 HB3 -0.11 0.13 -0.02 -0.04 2.70 2.67 1dayA1 VAL 157 H 0.04 0.04 -0.01 -0.55 8.24 7.75 1dayA1 VAL 157 HA -0.26 0.14 0.39 -0.75 4.13 3.64 1dayA1 VAL 157 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1dayA1 VAL 157 HG13 -0.15 0.03 -0.26 -0.04 0.97 0.55 1dayA1 VAL 157 HG23 -0.18 -0.01 0.02 -0.04 0.95 0.74 1dayA1 LYS 158 H -0.31 0.39 0.24 -0.55 8.42 8.18 1dayA1 LYS 158 HA -0.96 0.16 0.35 -0.75 4.32 3.12 1dayA1 LYS 158 HB2 -0.99 -0.03 0.09 -0.04 1.87 0.90 1dayA1 LYS 158 HB3 -0.98 0.14 -0.05 -0.04 1.79 0.87 1dayA1 LYS 158 HG2 -0.22 0.30 -0.22 -0.04 1.46 1.28 1dayA1 LYS 158 HG3 -0.23 -0.30 -0.25 -0.04 1.46 0.64 1dayA1 LYS 158 HD2 0.07 -0.02 -0.06 -0.04 1.69 1.63 1dayA1 LYS 158 HD3 -0.05 -0.05 -0.10 -0.04 1.68 1.45 1dayA1 LYS 158 HE2 -0.04 0.11 -0.10 -0.04 2.99 2.92 1dayA1 LYS 158 HE3 0.07 -0.06 -0.13 -0.04 2.99 2.82 1dayA1 PRO 159 HA -0.36 0.16 0.49 -0.51 4.44 4.22 1dayA1 PRO 159 HB2 -2.88 -0.02 0.08 -0.04 2.28 -0.58 1dayA1 PRO 159 HB3 -0.90 0.08 0.12 -0.04 2.02 1.29 1dayA1 PRO 159 HG2 -0.63 0.06 0.07 -0.04 2.03 1.49 1dayA1 PRO 159 HG3 -0.19 0.12 0.07 -0.04 2.03 1.99 1dayA1 PRO 159 HD2 -0.80 0.09 0.18 -0.04 3.68 3.11 1dayA1 PRO 159 HD3 -0.66 0.19 0.16 -0.04 3.65 3.30 1dayA1 HIS 160 H -0.60 0.12 -0.14 -0.55 8.41 7.25 1dayA1 HIS 160 HA -0.01 0.05 0.32 -0.75 4.63 4.23 1dayA1 HIS 160 HB2 -0.10 -0.00 -0.11 -0.04 3.26 3.00 1dayA1 HIS 160 HB3 -0.02 0.04 -0.06 -0.04 3.20 3.11 1dayA1 HIS 160 HD2 0.18 0.02 0.04 -0.04 6.97 7.18 1dayA1 HIS 160 HE1 0.32 0.04 -0.01 -0.04 7.75 8.06 1dayA1 ASN 161 H -0.18 0.21 -0.45 -0.55 8.53 7.57 1dayA1 ASN 161 HA -0.09 0.09 0.73 -0.75 4.76 4.74 1dayA1 ASN 161 HB2 -0.18 0.04 0.12 -0.04 2.88 2.81 1dayA1 ASN 161 HB3 -0.16 0.10 0.13 -0.04 2.79 2.81 1dayA1 ASN 161 HD21 -0.04 -0.13 -0.03 -0.04 7.03 6.78 1dayA1 ASN 161 HD22 -0.00 0.26 0.07 -0.04 7.74 8.03 1dayA1 VAL 162 H -0.16 0.48 -0.29 -0.55 8.24 7.73 1dayA1 VAL 162 HA -0.12 0.23 0.93 -0.75 4.13 4.42 1dayA1 VAL 162 HB -0.11 -0.01 0.14 -0.04 2.12 2.10 1dayA1 VAL 162 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1dayA1 VAL 162 HG23 -0.18 0.01 -0.17 -0.04 0.95 0.56 1dayA1 MET 163 H -0.08 0.36 0.08 -0.55 8.47 8.29 1dayA1 MET 163 HA -0.06 0.08 0.71 -0.75 4.52 4.50 1dayA1 MET 163 HB2 -0.07 0.00 0.04 -0.04 2.15 2.08 1dayA1 MET 163 HB3 -0.09 -0.05 -0.11 -0.04 2.03 1.73 1dayA1 MET 163 HG2 -0.08 0.00 -0.11 -0.04 2.63 2.40 1dayA1 MET 163 HG3 -0.10 -0.03 -0.07 -0.04 2.56 2.33 1dayA1 MET 163 HE3 -0.03 0.01 -0.23 -0.04 2.10 1.81 1dayA1 ILE 164 H -0.06 0.13 0.12 -0.55 8.25 7.89 1dayA1 ILE 164 HA -0.05 0.41 1.03 -0.75 4.18 4.81 1dayA1 ILE 164 HB -0.16 -0.05 0.07 -0.04 1.89 1.71 1dayA1 ILE 164 HG12 -0.28 0.06 -0.21 -0.04 1.49 1.02 1dayA1 ILE 164 HG13 -0.13 -0.01 -0.67 -0.04 1.21 0.35 1dayA1 ILE 164 HG23 -0.41 -0.01 -0.39 -0.04 0.93 0.08 1dayA1 ILE 164 HD13 -0.44 -0.01 -0.12 -0.04 0.88 0.27 1dayA1 ASP 165 H 0.03 0.61 0.04 -0.55 8.40 8.54 1dayA1 ASP 165 HA 0.05 0.36 0.73 -0.75 4.63 5.02 1dayA1 ASP 165 HB2 0.01 -0.09 -0.06 -0.04 2.71 2.53 1dayA1 ASP 165 HB3 0.06 0.01 0.15 -0.04 2.70 2.88 1dayA1 HIS 166 H 0.16 0.31 0.06 -0.55 8.41 8.39 1dayA1 HIS 166 HA 0.18 0.09 0.37 -0.75 4.63 4.51 1dayA1 HIS 166 HB2 0.03 0.04 0.08 -0.04 3.26 3.38 1dayA1 HIS 166 HB3 0.05 -0.02 0.11 -0.04 3.20 3.30 1dayA1 HIS 166 HD2 0.06 0.02 -0.04 -0.04 6.97 6.96 1dayA1 HIS 166 HE1 0.21 -0.05 -0.01 -0.04 7.75 7.85 1dayA1 GLU 167 H 0.08 0.09 -0.05 -0.55 8.60 8.18 1dayA1 GLU 167 HA -0.08 0.10 0.40 -0.75 4.29 3.96 1dayA1 GLU 167 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 1dayA1 GLU 167 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 1dayA1 GLU 167 HG2 0.02 0.02 -0.23 -0.04 2.34 2.10 1dayA1 GLU 167 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.31 1dayA1 LEU 168 H 0.07 -0.01 -0.32 -0.55 8.37 7.56 1dayA1 LEU 168 HA 0.03 0.16 0.57 -0.75 4.35 4.36 1dayA1 LEU 168 HB2 0.07 -0.07 0.02 -0.04 1.64 1.62 1dayA1 LEU 168 HB3 0.06 0.05 0.05 -0.04 1.64 1.75 1dayA1 LEU 168 HG 0.05 -0.09 -0.03 -0.04 1.64 1.53 1dayA1 LEU 168 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.94 1dayA1 LEU 168 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 1dayA1 ARG 169 H 0.15 0.22 -0.40 -0.55 8.46 7.88 1dayA1 ARG 169 HA 0.43 -0.04 0.26 -0.75 4.34 4.23 1dayA1 ARG 169 HB2 0.00 0.14 -0.20 -0.04 1.90 1.80 1dayA1 ARG 169 HB3 -0.13 -0.08 0.14 -0.04 1.80 1.69 1dayA1 ARG 169 HG2 0.05 -0.05 0.04 -0.04 1.67 1.67 1dayA1 ARG 169 HG3 -0.03 0.17 -0.17 -0.04 1.67 1.60 1dayA1 ARG 169 HD2 -0.15 -0.01 -0.03 -0.04 3.22 2.99 1dayA1 ARG 169 HD3 -0.22 0.01 -0.05 -0.04 3.22 2.92 1dayA1 LYS 170 H 0.18 0.24 -0.16 -0.55 8.42 8.12 1dayA1 LYS 170 HA 0.16 0.20 0.79 -0.75 4.32 4.71 1dayA1 LYS 170 HB2 0.09 0.10 -0.11 -0.04 1.87 1.90 1dayA1 LYS 170 HB3 0.08 -0.19 0.00 -0.04 1.79 1.64 1dayA1 LYS 170 HG2 0.05 0.07 -0.38 -0.04 1.46 1.17 1dayA1 LYS 170 HG3 0.06 0.06 -0.06 -0.04 1.46 1.47 1dayA1 LYS 170 HD2 0.03 -0.13 -0.19 -0.04 1.69 1.35 1dayA1 LYS 170 HD3 0.03 0.03 -0.16 -0.04 1.68 1.54 1dayA1 LYS 170 HE2 0.05 0.06 -0.05 -0.04 2.99 3.01 1dayA1 LYS 170 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 1dayA1 LEU 171 H 0.09 0.28 0.15 -0.55 8.37 8.35 1dayA1 LEU 171 HA 0.02 0.34 1.02 -0.75 4.35 4.97 1dayA1 LEU 171 HB2 0.14 -0.02 -0.21 -0.04 1.64 1.51 1dayA1 LEU 171 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.60 1dayA1 LEU 171 HG -0.03 0.04 -0.15 -0.04 1.64 1.45 1dayA1 LEU 171 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.78 1dayA1 LEU 171 HD23 -0.04 -0.01 -0.48 -0.04 0.89 0.32 1dayA1 ARG 172 H -0.02 0.47 0.20 -0.55 8.46 8.55 1dayA1 ARG 172 HA 0.01 0.37 0.81 -0.75 4.34 4.78 1dayA1 ARG 172 HB2 -0.02 -0.13 -0.12 -0.04 1.90 1.59 1dayA1 ARG 172 HB3 0.02 0.01 -0.27 -0.04 1.80 1.52 1dayA1 ARG 172 HG2 0.00 -0.06 -0.55 -0.04 1.67 1.03 1dayA1 ARG 172 HG3 -0.00 -0.07 -0.27 -0.04 1.67 1.28 1dayA1 ARG 172 HD2 0.02 -0.02 -0.46 -0.04 3.22 2.72 1dayA1 ARG 172 HD3 0.01 0.13 -0.28 -0.04 3.22 3.04 1dayA1 LEU 173 H 0.07 0.76 0.31 -0.55 8.37 8.97 1dayA1 LEU 173 HA -0.12 0.13 0.81 -0.75 4.35 4.41 1dayA1 LEU 173 HB2 -0.10 -0.02 0.10 -0.04 1.64 1.58 1dayA1 LEU 173 HB3 0.17 0.04 0.20 -0.04 1.64 2.02 1dayA1 LEU 173 HG -0.57 0.07 -0.12 -0.04 1.64 0.98 1dayA1 LEU 173 HD13 -0.77 0.03 0.04 -0.04 0.93 0.19 1dayA1 LEU 173 HD23 -0.33 -0.03 -0.08 -0.04 0.89 0.42 1dayA1 ILE 174 H -0.12 0.57 0.25 -0.55 8.25 8.39 1dayA1 ILE 174 HA 0.13 0.16 0.80 -0.75 4.18 4.51 1dayA1 ILE 174 HB -0.20 -0.18 0.12 -0.04 1.89 1.59 1dayA1 ILE 174 HG12 -0.10 0.03 -0.20 -0.04 1.49 1.17 1dayA1 ILE 174 HG13 -0.11 0.02 -0.19 -0.04 1.21 0.89 1dayA1 ILE 174 HG23 -0.10 0.03 -0.19 -0.04 0.93 0.63 1dayA1 ILE 174 HD13 -0.09 0.03 -0.04 -0.04 0.88 0.74 1dayA1 ASP 175 H -0.13 0.10 0.05 -0.55 8.40 7.88 1dayA1 ASP 175 HA -0.03 -0.09 0.34 -0.75 4.63 4.10 1dayA1 ASP 175 HB2 -0.07 0.01 -0.07 -0.04 2.71 2.54 1dayA1 ASP 175 HB3 -0.10 0.16 -0.13 -0.04 2.70 2.59 1dayA1 TRP 176 H 0.23 0.13 0.01 -0.55 7.97 7.79 1dayA1 TRP 176 HA -0.29 0.18 0.52 -0.75 4.62 4.27 1dayA1 TRP 176 HB2 0.00 0.02 0.02 -0.04 3.23 3.24 1dayA1 TRP 176 HB3 -0.07 0.05 0.08 -0.04 3.23 3.24 1dayA1 TRP 176 HD1 -0.03 -0.15 -0.21 -0.04 7.22 6.80 1dayA1 TRP 176 HE1 0.00 0.31 -0.14 -0.04 10.20 10.33 1dayA1 TRP 176 HE3 -0.05 -0.02 -0.12 -0.04 7.59 7.36 1dayA1 TRP 176 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.37 1dayA1 TRP 176 HZ3 0.08 -0.02 -0.24 -0.04 7.13 6.91 1dayA1 TRP 176 HH2 0.03 0.01 -0.11 -0.04 7.19 7.08 1dayA1 GLY 177 H -0.04 0.03 -0.43 -0.55 8.43 7.44 1dayA1 GLY 177 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 1dayA1 GLY 177 HA3 -0.04 -0.02 0.21 -0.51 4.01 3.66 1dayA1 LEU 178 H -0.20 0.10 -0.27 -0.55 8.37 7.45 1dayA1 LEU 178 HA -0.07 0.18 0.90 -0.75 4.35 4.61 1dayA1 LEU 178 HB2 -0.15 -0.04 -0.09 -0.04 1.64 1.32 1dayA1 LEU 178 HB3 -0.06 0.02 0.04 -0.04 1.64 1.60 1dayA1 LEU 178 HG -0.03 -0.10 -0.20 -0.04 1.64 1.27 1dayA1 LEU 178 HD13 0.01 -0.04 0.00 -0.04 0.93 0.85 1dayA1 LEU 178 HD23 -0.01 0.05 0.05 -0.04 0.89 0.93 1dayA1 ALA 179 H -0.13 -0.02 -0.25 -0.55 8.40 7.45 1dayA1 ALA 179 HA -0.07 0.26 0.40 -0.75 4.34 4.18 1dayA1 ALA 179 HB3 0.13 -0.03 0.05 -0.04 1.41 1.52 1dayA1 GLU 180 H 0.01 0.48 0.27 -0.55 8.60 8.81 1dayA1 GLU 180 HA 0.03 0.15 0.83 -0.75 4.29 4.55 1dayA1 GLU 180 HB2 -0.03 -0.04 -0.11 -0.04 2.09 1.87 1dayA1 GLU 180 HB3 0.06 0.14 -0.24 -0.04 1.99 1.91 1dayA1 GLU 180 HG2 0.10 0.19 -0.09 -0.04 2.34 2.50 1dayA1 GLU 180 HG3 0.20 -0.06 -0.03 -0.04 2.34 2.41 1dayA1 PHE 181 H 0.45 0.12 0.16 -0.55 8.34 8.51 1dayA1 PHE 181 HA 0.12 0.27 0.60 -0.75 4.62 4.85 1dayA1 PHE 181 HB2 0.31 -0.07 0.17 -0.04 3.15 3.52 1dayA1 PHE 181 HB3 -0.09 0.05 0.02 -0.04 3.06 2.99 1dayA1 PHE 181 HD2 0.28 -0.02 0.07 -0.04 7.28 7.56 1dayA1 PHE 181 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.23 1dayA1 PHE 181 HZ -0.09 0.08 -0.08 -0.04 7.32 7.19 1dayA1 TYR 182 H 0.17 0.81 0.41 -0.55 8.29 9.13 1dayA1 TYR 182 HA -0.05 0.10 0.79 -0.75 4.56 4.65 1dayA1 TYR 182 HB2 -0.41 -0.11 0.01 -0.04 3.06 2.51 1dayA1 TYR 182 HB3 -0.03 0.05 0.12 -0.04 2.98 3.07 1dayA1 TYR 182 HD2 -0.13 0.07 0.00 -0.04 7.15 7.05 1dayA1 TYR 182 HE2 -0.03 0.15 0.02 -0.04 6.85 6.95 1dayA1 HIS 183 H -0.29 0.28 0.16 -0.55 8.41 8.01 1dayA1 HIS 183 HA -0.39 0.16 0.85 -0.75 4.63 4.50 1dayA1 HIS 183 HB2 -0.26 -0.04 0.09 -0.04 3.26 3.02 1dayA1 HIS 183 HB3 -0.33 0.06 0.04 -0.04 3.20 2.93 1dayA1 HIS 183 HD2 0.02 0.09 -0.14 -0.04 6.97 6.89 1dayA1 HIS 183 HE1 -2.05 0.00 -0.09 -0.04 7.75 5.57 1dayA1 PRO 184 HA -0.23 0.00 0.56 -0.51 4.44 4.26 1dayA1 PRO 184 HB2 -0.03 0.04 0.06 -0.04 2.28 2.31 1dayA1 PRO 184 HB3 0.05 -0.02 0.14 -0.04 2.02 2.15 1dayA1 PRO 184 HG2 -0.04 0.00 0.14 -0.04 2.03 2.09 1dayA1 PRO 184 HG3 0.03 0.16 0.12 -0.04 2.03 2.30 1dayA1 PRO 184 HD2 -0.14 0.05 0.29 -0.04 3.68 3.84 1dayA1 PRO 184 HD3 -0.25 0.29 0.24 -0.04 3.65 3.89 1dayA1 GLY 185 H -0.02 0.23 0.23 -0.55 8.43 8.32 1dayA1 GLY 185 HA2 -0.03 0.09 0.40 -0.51 4.01 3.97 1dayA1 GLY 185 HA3 -0.07 0.10 0.70 -0.51 4.01 4.23 1dayA1 LYS 186 H -0.19 0.32 -0.41 -0.55 8.42 7.58 1dayA1 LYS 186 HA -0.26 -0.06 0.34 -0.75 4.32 3.59 1dayA1 LYS 186 HB2 -0.28 -0.04 0.04 -0.04 1.87 1.55 1dayA1 LYS 186 HB3 -0.47 0.02 0.10 -0.04 1.79 1.40 1dayA1 LYS 186 HG2 -1.16 0.10 -0.30 -0.04 1.46 0.07 1dayA1 LYS 186 HG3 -0.41 -0.06 0.05 -0.04 1.46 0.99 1dayA1 LYS 186 HD2 -0.28 -0.04 0.00 -0.04 1.69 1.34 1dayA1 LYS 186 HD3 -0.23 0.02 -0.00 -0.04 1.68 1.42 1dayA1 LYS 186 HE2 -0.39 0.05 0.01 -0.04 2.99 2.62 1dayA1 LYS 186 HE3 -0.20 -0.04 0.03 -0.04 2.99 2.74 1dayA1 GLU 187 H -0.26 0.06 0.19 -0.55 8.60 8.05 1dayA1 GLU 187 HA -0.15 0.12 0.36 -0.75 4.29 3.86 1dayA1 GLU 187 HB2 -0.12 -0.06 0.13 -0.04 2.09 2.00 1dayA1 GLU 187 HB3 -0.07 -0.04 0.04 -0.04 1.99 1.88 1dayA1 GLU 187 HG2 -0.06 0.03 -0.03 -0.04 2.34 2.24 1dayA1 GLU 187 HG3 -0.10 0.05 0.08 -0.04 2.34 2.33 1dayA1 TYR 188 H -0.08 0.78 0.31 -0.55 8.29 8.75 1dayA1 TYR 188 HA -0.07 0.14 0.97 -0.75 4.56 4.85 1dayA1 TYR 188 HB2 -0.78 0.02 -0.01 -0.04 3.06 2.26 1dayA1 TYR 188 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.90 1dayA1 TYR 188 HD2 -0.32 0.03 0.03 -0.04 7.15 6.85 1dayA1 TYR 188 HE2 -0.05 0.05 0.02 -0.04 6.85 6.84 1dayA1 ASN 189 H 0.19 0.13 0.13 -0.55 8.53 8.43 1dayA1 ASN 189 HA 0.11 0.01 0.50 -0.75 4.76 4.63 1dayA1 ASN 189 HB2 0.09 0.04 0.12 -0.04 2.88 3.08 1dayA1 ASN 189 HB3 0.13 0.07 0.15 -0.04 2.79 3.11 1dayA1 ASN 189 HD21 0.05 -0.00 0.05 -0.04 7.03 7.09 1dayA1 ASN 189 HD22 0.07 0.02 0.05 -0.04 7.74 7.84 1dayA1 VAL 190 H 0.11 0.13 0.18 -0.55 8.24 8.11 1dayA1 VAL 190 HA 0.12 0.16 0.62 -0.75 4.13 4.27 1dayA1 VAL 190 HB -0.00 -0.03 0.27 -0.04 2.12 2.31 1dayA1 VAL 190 HG13 0.13 0.02 -0.08 -0.04 0.97 1.00 1dayA1 VAL 190 HG23 0.04 -0.02 0.00 -0.04 0.95 0.93 1dayA1 ARG 191 H 0.08 -0.01 -0.36 -0.55 8.46 7.61 1dayA1 ARG 191 HA 0.02 0.13 0.62 -0.75 4.34 4.36 1dayA1 ARG 191 HB2 0.05 -0.04 0.14 -0.04 1.90 2.01 1dayA1 ARG 191 HB3 0.04 0.02 0.13 -0.04 1.80 1.94 1dayA1 ARG 191 HG2 0.02 0.02 0.00 -0.04 1.67 1.67 1dayA1 ARG 191 HG3 0.03 -0.05 -0.11 -0.04 1.67 1.49 1dayA1 ARG 191 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1dayA1 ARG 191 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1dayA1 VAL 192 H -0.00 0.56 0.02 -0.55 8.24 8.27 1dayA1 VAL 192 HA 0.03 0.12 0.63 -0.75 4.13 4.15 1dayA1 VAL 192 HB 0.00 0.02 0.14 -0.04 2.12 2.24 1dayA1 VAL 192 HG13 0.08 -0.00 -0.20 -0.04 0.97 0.81 1dayA1 VAL 192 HG23 -0.07 -0.02 -0.23 -0.04 0.95 0.59 1dayA1 ALA 193 H 0.00 0.17 0.14 -0.55 8.40 8.17 1dayA1 ALA 193 HA 0.02 -0.03 0.42 -0.75 4.34 4.00 1dayA1 ALA 193 HB3 0.06 0.05 -0.13 -0.04 1.41 1.35 1dayA1 SER 194 H 0.11 0.11 -0.00 -0.55 8.46 8.14 1dayA1 SER 194 HA 0.03 0.13 0.51 -0.75 4.49 4.41 1dayA1 SER 194 HB2 0.09 0.04 0.02 -0.04 3.95 4.07 1dayA1 SER 194 HB3 0.24 0.03 0.05 -0.04 3.93 4.21 1dayA1 ARG 195 H -0.10 0.15 0.11 -0.55 8.46 8.07 1dayA1 ARG 195 HA -0.03 0.11 0.19 -0.75 4.34 3.86 1dayA1 ARG 195 HB2 -0.13 -0.01 0.04 -0.04 1.90 1.76 1dayA1 ARG 195 HB3 -0.49 0.00 0.02 -0.04 1.80 1.29 1dayA1 ARG 195 HG2 0.03 0.05 -0.38 -0.04 1.67 1.33 1dayA1 ARG 195 HG3 -0.01 -0.06 -0.14 -0.04 1.67 1.41 1dayA1 ARG 195 HD2 0.05 0.41 -0.30 -0.04 3.22 3.34 1dayA1 ARG 195 HD3 0.02 0.01 -0.55 -0.04 3.22 2.66 1dayA1 TYR 196 H -0.37 0.03 -0.21 -0.55 8.29 7.18 1dayA1 TYR 196 HA 0.01 0.20 0.56 -0.75 4.56 4.57 1dayA1 TYR 196 HB2 -0.53 -0.08 -0.04 -0.04 3.06 2.37 1dayA1 TYR 196 HB3 -0.31 0.03 0.11 -0.04 2.98 2.77 1dayA1 TYR 196 HD2 0.19 0.01 0.04 -0.04 7.15 7.35 1dayA1 TYR 196 HE2 0.18 0.18 0.01 -0.04 6.85 7.18 1dayA1 PHE 197 H 0.27 0.41 -0.38 -0.55 8.34 8.08 1dayA1 PHE 197 HA 0.32 0.16 0.76 -0.75 4.62 5.11 1dayA1 PHE 197 HB2 0.10 -0.09 0.02 -0.04 3.15 3.14 1dayA1 PHE 197 HB3 0.13 -0.01 0.18 -0.04 3.06 3.32 1dayA1 PHE 197 HD2 0.10 0.03 -0.02 -0.04 7.28 7.36 1dayA1 PHE 197 HE2 0.15 -0.02 -0.09 -0.04 7.38 7.38 1dayA1 PHE 197 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 1dayA1 LYS 198 H 0.16 0.34 -0.20 -0.55 8.42 8.16 1dayA1 LYS 198 HA 0.04 -0.01 0.42 -0.75 4.32 4.02 1dayA1 LYS 198 HB2 0.01 0.16 0.11 -0.04 1.87 2.11 1dayA1 LYS 198 HB3 -0.07 -0.05 -0.07 -0.04 1.79 1.56 1dayA1 LYS 198 HG2 -0.01 0.18 -0.01 -0.04 1.46 1.58 1dayA1 LYS 198 HG3 0.04 0.01 -0.44 -0.04 1.46 1.03 1dayA1 LYS 198 HD2 -0.01 -0.08 -0.04 -0.04 1.69 1.52 1dayA1 LYS 198 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.60 1dayA1 LYS 198 HE2 -0.01 -0.09 -0.22 -0.04 2.99 2.64 1dayA1 LYS 198 HE3 -0.01 -0.16 -0.04 -0.04 2.99 2.74 1dayA1 GLY 199 H -0.17 0.08 0.16 -0.55 8.43 7.95 1dayA1 GLY 199 HA2 -1.65 0.25 0.60 -0.51 4.01 2.70 1dayA1 GLY 199 HA3 -0.54 -0.02 0.31 -0.51 4.01 3.24 1dayA1 PRO 200 HA -0.27 0.05 0.27 -0.51 4.44 3.98 1dayA1 PRO 200 HB2 -0.31 0.12 0.08 -0.04 2.28 2.13 1dayA1 PRO 200 HB3 -0.05 0.02 0.04 -0.04 2.02 1.99 1dayA1 PRO 200 HG2 -0.80 0.06 0.01 -0.04 2.03 1.26 1dayA1 PRO 200 HG3 -0.76 0.06 0.02 -0.04 2.03 1.32 1dayA1 PRO 200 HD2 -1.33 0.14 0.17 -0.04 3.68 2.63 1dayA1 PRO 200 HD3 -2.88 0.23 0.17 -0.04 3.65 1.13 1dayA1 GLU 201 H -0.21 0.13 -0.26 -0.55 8.60 7.71 1dayA1 GLU 201 HA 0.04 0.06 0.30 -0.75 4.29 3.94 1dayA1 GLU 201 HB2 -0.13 0.19 -0.01 -0.04 2.09 2.10 1dayA1 GLU 201 HB3 -0.13 -0.00 0.06 -0.04 1.99 1.88 1dayA1 GLU 201 HG2 -0.28 -0.03 -0.08 -0.04 2.34 1.91 1dayA1 GLU 201 HG3 -0.24 0.02 -0.07 -0.04 2.34 2.01 1dayA1 LEU 202 H -0.21 0.32 -0.20 -0.55 8.37 7.74 1dayA1 LEU 202 HA -0.09 0.10 0.61 -0.75 4.35 4.22 1dayA1 LEU 202 HB2 -0.14 0.03 0.09 -0.04 1.64 1.59 1dayA1 LEU 202 HB3 -0.10 0.18 0.16 -0.04 1.64 1.84 1dayA1 LEU 202 HG -0.32 -0.14 0.09 -0.04 1.64 1.23 1dayA1 LEU 202 HD13 -0.16 0.00 0.04 -0.04 0.93 0.77 1dayA1 LEU 202 HD23 -0.59 0.01 -0.00 -0.04 0.89 0.27 1dayA1 LEU 203 H -0.12 0.37 -0.20 -0.55 8.37 7.87 1dayA1 LEU 203 HA -0.02 0.02 0.38 -0.75 4.35 3.98 1dayA1 LEU 203 HB2 -0.10 0.11 -0.02 -0.04 1.64 1.60 1dayA1 LEU 203 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.44 1dayA1 LEU 203 HG -0.13 0.11 -0.25 -0.04 1.64 1.33 1dayA1 LEU 203 HD13 -0.13 0.01 -0.29 -0.04 0.93 0.47 1dayA1 LEU 203 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 1dayA1 VAL 204 H -0.03 0.32 -0.34 -0.55 8.24 7.64 1dayA1 VAL 204 HA -0.03 0.11 0.83 -0.75 4.13 4.29 1dayA1 VAL 204 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1dayA1 VAL 204 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1dayA1 VAL 204 HG23 0.03 0.08 -0.16 -0.04 0.95 0.86 1dayA1 ASP 205 H -0.01 0.25 -0.37 -0.55 8.40 7.72 1dayA1 ASP 205 HA 0.01 0.06 0.24 -0.75 4.63 4.19 1dayA1 ASP 205 HB2 -0.00 0.13 -0.33 -0.04 2.71 2.47 1dayA1 ASP 205 HB3 0.01 -0.04 0.17 -0.04 2.70 2.80 1dayA1 LEU 206 H -0.02 0.53 -0.03 -0.55 8.37 8.31 1dayA1 LEU 206 HA -0.02 0.11 0.70 -0.75 4.35 4.39 1dayA1 LEU 206 HB2 -0.10 0.04 -0.03 -0.04 1.64 1.52 1dayA1 LEU 206 HB3 -0.07 -0.10 0.15 -0.04 1.64 1.57 1dayA1 LEU 206 HG -0.07 0.07 -0.01 -0.04 1.64 1.59 1dayA1 LEU 206 HD13 -0.36 -0.01 -0.05 -0.04 0.93 0.48 1dayA1 LEU 206 HD23 -0.16 -0.02 -0.37 -0.04 0.89 0.29 1dayA1 GLN 207 H 0.02 0.23 0.15 -0.55 8.47 8.33 1dayA1 GLN 207 HA 0.21 0.15 0.56 -0.75 4.36 4.52 1dayA1 GLN 207 HB2 -0.00 0.02 0.13 -0.04 2.15 2.26 1dayA1 GLN 207 HB3 -0.00 -0.10 0.12 -0.04 2.02 2.00 1dayA1 GLN 207 HG2 0.08 0.00 -0.02 -0.04 2.40 2.42 1dayA1 GLN 207 HG3 0.03 0.15 -0.04 -0.04 2.39 2.50 1dayA1 GLN 207 HE21 -0.00 -0.04 -0.11 -0.04 6.97 6.78 1dayA1 GLN 207 HE22 0.02 0.17 -0.24 -0.04 7.69 7.60 1dayA1 ASP 208 H 0.00 0.08 -0.08 -0.55 8.40 7.85 1dayA1 ASP 208 HA -0.03 0.45 0.82 -0.75 4.63 5.12 1dayA1 ASP 208 HB2 0.03 0.08 0.07 -0.04 2.71 2.84 1dayA1 ASP 208 HB3 -0.03 0.05 -0.05 -0.04 2.70 2.63 1dayA1 TYR 209 H -0.29 0.35 -0.26 -0.55 8.29 7.54 1dayA1 TYR 209 HA -0.20 0.08 0.42 -0.75 4.56 4.10 1dayA1 TYR 209 HB2 -0.18 -0.18 0.08 -0.04 3.06 2.74 1dayA1 TYR 209 HB3 -0.18 0.10 -0.14 -0.04 2.98 2.72 1dayA1 TYR 209 HD2 -0.08 0.07 -0.12 -0.04 7.15 6.97 1dayA1 TYR 209 HE2 -0.07 0.01 -0.25 -0.04 6.85 6.49 1dayA1 ASP 210 H 0.07 0.08 0.09 -0.55 8.40 8.09 1dayA1 ASP 210 HA -0.26 0.29 0.59 -0.75 4.63 4.49 1dayA1 ASP 210 HB2 -0.91 -0.12 0.15 -0.04 2.71 1.79 1dayA1 ASP 210 HB3 -0.24 0.24 -0.24 -0.04 2.70 2.43 1dayA1 TYR 211 H -1.05 0.27 0.12 -0.55 8.29 7.08 1dayA1 TYR 211 HA -0.25 0.04 0.22 -0.75 4.56 3.82 1dayA1 TYR 211 HB2 -0.41 0.00 0.05 -0.04 3.06 2.66 1dayA1 TYR 211 HB3 -1.62 0.00 0.11 -0.04 2.98 1.43 1dayA1 TYR 211 HD2 -0.17 -0.04 -0.03 -0.04 7.15 6.86 1dayA1 TYR 211 HE2 -0.02 0.08 -0.22 -0.04 6.85 6.66 1dayA1 SER 212 H -0.00 0.10 -0.36 -0.55 8.46 7.65 1dayA1 SER 212 HA 0.07 0.07 0.38 -0.75 4.49 4.26 1dayA1 SER 212 HB2 0.15 0.02 0.11 -0.04 3.95 4.19 1dayA1 SER 212 HB3 0.10 0.17 0.11 -0.04 3.93 4.27 1dayA1 LEU 213 H 0.03 0.73 -0.10 -0.55 8.37 8.48 1dayA1 LEU 213 HA 0.03 0.06 0.55 -0.75 4.35 4.23 1dayA1 LEU 213 HB2 -0.22 0.00 0.10 -0.04 1.64 1.48 1dayA1 LEU 213 HB3 -0.04 0.12 0.09 -0.04 1.64 1.78 1dayA1 LEU 213 HG -0.01 -0.08 -0.32 -0.04 1.64 1.18 1dayA1 LEU 213 HD13 -0.14 0.02 0.07 -0.04 0.93 0.83 1dayA1 LEU 213 HD23 -0.33 0.03 -0.10 -0.04 0.89 0.45 1dayA1 ASP 214 H 0.10 0.42 -0.09 -0.55 8.40 8.28 1dayA1 ASP 214 HA 0.11 -0.02 0.37 -0.75 4.63 4.33 1dayA1 ASP 214 HB2 0.32 0.25 0.19 -0.04 2.71 3.43 1dayA1 ASP 214 HB3 0.15 0.01 0.07 -0.04 2.70 2.89 1dayA1 MET 215 H 0.14 0.20 -0.24 -0.55 8.47 8.02 1dayA1 MET 215 HA 0.05 -0.01 0.50 -0.75 4.52 4.30 1dayA1 MET 215 HB2 0.10 0.16 0.17 -0.04 2.15 2.55 1dayA1 MET 215 HB3 0.04 0.06 0.08 -0.04 2.03 2.17 1dayA1 MET 215 HG2 0.14 -0.07 0.04 -0.04 2.63 2.70 1dayA1 MET 215 HG3 0.09 0.27 0.06 -0.04 2.56 2.94 1dayA1 MET 215 HE3 0.04 0.04 -0.16 -0.04 2.10 1.98 1dayA1 TRP 216 H 0.27 0.41 -0.10 -0.55 7.97 8.00 1dayA1 TRP 216 HA -0.00 0.12 0.33 -0.75 4.62 4.31 1dayA1 TRP 216 HB2 0.00 0.05 0.13 -0.04 3.23 3.37 1dayA1 TRP 216 HB3 0.01 0.05 0.18 -0.04 3.23 3.43 1dayA1 TRP 216 HD1 0.07 0.16 -0.59 -0.04 7.22 6.81 1dayA1 TRP 216 HE1 0.08 0.11 -0.25 -0.04 10.20 10.11 1dayA1 TRP 216 HE3 -0.03 0.17 0.01 -0.04 7.59 7.69 1dayA1 TRP 216 HZ2 -0.38 0.03 -0.07 -0.04 7.44 6.98 1dayA1 TRP 216 HZ3 -0.17 -0.07 -0.52 -0.04 7.13 6.32 1dayA1 TRP 216 HH2 -0.24 0.00 -0.13 -0.04 7.19 6.79 1dayA1 SER 217 H 0.28 0.34 -0.11 -0.55 8.46 8.43 1dayA1 SER 217 HA 0.36 0.10 0.44 -0.75 4.49 4.63 1dayA1 SER 217 HB2 0.11 -0.03 0.15 -0.04 3.95 4.13 1dayA1 SER 217 HB3 0.17 0.16 0.10 -0.04 3.93 4.31 1dayA1 LEU 218 H 0.04 0.74 -0.12 -0.55 8.37 8.49 1dayA1 LEU 218 HA -0.02 -0.06 0.39 -0.75 4.35 3.90 1dayA1 LEU 218 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 1dayA1 LEU 218 HB3 -0.05 0.15 0.15 -0.04 1.64 1.86 1dayA1 LEU 218 HG -0.03 -0.03 -0.06 -0.04 1.64 1.48 1dayA1 LEU 218 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 1dayA1 LEU 218 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1dayA1 GLY 219 H -0.17 0.63 -0.18 -0.55 8.43 8.16 1dayA1 GLY 219 HA2 -0.29 -0.07 0.29 -0.51 4.01 3.44 1dayA1 GLY 219 HA3 -0.42 0.07 0.28 -0.51 4.01 3.44 1dayA1 CYS 220 H -0.23 0.59 -0.24 -0.55 8.50 8.07 1dayA1 CYS 220 HA -0.27 -0.00 0.49 -0.75 4.58 4.05 1dayA1 CYS 220 HB2 0.24 0.16 0.23 -0.04 2.97 3.57 1dayA1 CYS 220 HB3 -0.09 -0.10 0.08 -0.04 2.97 2.81 1dayA1 MET 221 H 0.12 0.56 -0.05 -0.55 8.47 8.56 1dayA1 MET 221 HA 0.22 -0.05 0.41 -0.75 4.52 4.34 1dayA1 MET 221 HB2 0.04 0.17 0.13 -0.04 2.15 2.45 1dayA1 MET 221 HB3 0.04 -0.05 -0.12 -0.04 2.03 1.86 1dayA1 MET 221 HG2 -0.02 -0.09 0.00 -0.04 2.63 2.47 1dayA1 MET 221 HG3 -0.01 0.13 -0.07 -0.04 2.56 2.57 1dayA1 MET 221 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 1dayA1 PHE 222 H 0.04 0.71 -0.12 -0.55 8.34 8.42 1dayA1 PHE 222 HA -0.16 -0.01 0.50 -0.75 4.62 4.19 1dayA1 PHE 222 HB2 -0.13 -0.00 0.02 -0.04 3.15 3.00 1dayA1 PHE 222 HB3 -0.34 0.10 0.11 -0.04 3.06 2.89 1dayA1 PHE 222 HD2 -0.30 0.00 -0.04 -0.04 7.28 6.91 1dayA1 PHE 222 HE2 -0.23 0.06 -0.03 -0.04 7.38 7.14 1dayA1 PHE 222 HZ -0.96 -0.07 -0.01 -0.04 7.32 6.25 1dayA1 ALA 223 H -0.35 0.75 -0.07 -0.55 8.40 8.18 1dayA1 ALA 223 HA -0.74 -0.02 0.35 -0.75 4.34 3.18 1dayA1 ALA 223 HB3 -1.23 0.03 0.12 -0.04 1.41 0.28 1dayA1 GLY 224 H -0.19 0.46 -0.16 -0.55 8.43 8.00 1dayA1 GLY 224 HA2 0.09 0.19 0.31 -0.51 4.01 4.09 1dayA1 GLY 224 HA3 0.04 -0.03 0.26 -0.51 4.01 3.77 1dayA1 MET 225 H -0.14 0.51 -0.21 -0.55 8.47 8.08 1dayA1 MET 225 HA -0.03 0.02 0.43 -0.75 4.52 4.19 1dayA1 MET 225 HB2 -0.22 0.04 0.13 -0.04 2.15 2.06 1dayA1 MET 225 HB3 -0.18 -0.02 0.05 -0.04 2.03 1.83 1dayA1 MET 225 HG2 -0.23 -0.11 -0.00 -0.04 2.63 2.25 1dayA1 MET 225 HG3 -0.07 0.53 0.13 -0.04 2.56 3.11 1dayA1 MET 225 HE3 -0.24 0.00 -0.02 -0.04 2.10 1.80 1dayA1 ILE 226 H -0.60 0.64 -0.01 -0.55 8.25 7.73 1dayA1 ILE 226 HA -0.38 0.07 0.39 -0.75 4.18 3.50 1dayA1 ILE 226 HB -0.70 0.00 -0.07 -0.04 1.89 1.08 1dayA1 ILE 226 HG12 -1.26 0.21 0.01 -0.04 1.49 0.40 1dayA1 ILE 226 HG13 -1.29 0.13 -0.04 -0.04 1.21 -0.03 1dayA1 ILE 226 HG23 -0.79 -0.03 0.02 -0.04 0.93 0.09 1dayA1 ILE 226 HD13 -1.15 -0.05 -0.14 -0.04 0.88 -0.50 1dayA1 PHE 227 H -0.25 0.69 -0.15 -0.55 8.34 8.07 1dayA1 PHE 227 HA -0.05 0.09 0.73 -0.75 4.62 4.63 1dayA1 PHE 227 HB2 -0.02 0.11 -0.04 -0.04 3.15 3.16 1dayA1 PHE 227 HB3 0.12 0.01 0.03 -0.04 3.06 3.17 1dayA1 PHE 227 HD2 -0.32 0.06 -0.12 -0.04 7.28 6.86 1dayA1 PHE 227 HE2 -0.22 -0.07 -0.11 -0.04 7.38 6.94 1dayA1 PHE 227 HZ 0.11 -0.11 -0.10 -0.04 7.32 7.18 1dayA1 ARG 228 H -0.02 0.23 -0.51 -0.55 8.46 7.60 1dayA1 ARG 228 HA 0.05 0.03 0.28 -0.75 4.34 3.94 1dayA1 ARG 228 HB2 0.08 0.13 0.11 -0.04 1.90 2.18 1dayA1 ARG 228 HB3 0.05 -0.09 0.12 -0.04 1.80 1.85 1dayA1 ARG 228 HG2 0.02 0.04 -0.36 -0.04 1.67 1.32 1dayA1 ARG 228 HG3 0.07 -0.11 -0.28 -0.04 1.67 1.30 1dayA1 ARG 228 HD2 0.06 -0.08 -0.01 -0.04 3.22 3.14 1dayA1 ARG 228 HD3 0.02 0.16 -0.02 -0.04 3.22 3.33 1dayA1 LYS 229 H 0.09 0.41 -0.12 -0.55 8.42 8.24 1dayA1 LYS 229 HA 0.01 0.06 0.61 -0.75 4.32 4.24 1dayA1 LYS 229 HB2 0.07 0.18 -0.24 -0.04 1.87 1.84 1dayA1 LYS 229 HB3 0.20 -0.06 -0.27 -0.04 1.79 1.61 1dayA1 LYS 229 HG2 -0.14 -0.12 -0.04 -0.04 1.46 1.12 1dayA1 LYS 229 HG3 -0.12 0.02 -0.14 -0.04 1.46 1.19 1dayA1 LYS 229 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 1dayA1 LYS 229 HD3 -0.32 -0.04 -0.03 -0.04 1.68 1.25 1dayA1 LYS 229 HE2 -0.11 -0.05 -0.00 -0.04 2.99 2.80 1dayA1 LYS 229 HE3 -0.55 0.10 0.04 -0.04 2.99 2.53 1dayA1 GLU 230 H -0.02 0.21 -0.04 -0.55 8.60 8.20 1dayA1 GLU 230 HA 0.01 -0.05 0.71 -0.75 4.29 4.22 1dayA1 GLU 230 HB2 0.08 0.03 -0.09 -0.04 2.09 2.07 1dayA1 GLU 230 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1dayA1 GLU 230 HG2 0.19 -0.01 -0.03 -0.04 2.34 2.45 1dayA1 GLU 230 HG3 0.29 -0.03 -0.10 -0.04 2.34 2.47 1dayA1 PRO 231 HA -0.00 0.03 0.36 -0.51 4.44 4.31 1dayA1 PRO 231 HB2 -0.26 0.07 0.03 -0.04 2.28 2.09 1dayA1 PRO 231 HB3 -0.06 -0.06 0.06 -0.04 2.02 1.92 1dayA1 PRO 231 HG2 -0.44 0.07 -0.33 -0.04 2.03 1.30 1dayA1 PRO 231 HG3 -1.75 -0.03 0.02 -0.04 2.03 0.24 1dayA1 PRO 231 HD2 -0.77 0.13 0.14 -0.04 3.68 3.13 1dayA1 PRO 231 HD3 -0.54 0.04 0.21 -0.04 3.65 3.33 1dayA1 PHE 232 H 0.02 0.08 0.15 -0.55 8.34 8.04 1dayA1 PHE 232 HA -0.23 0.18 0.51 -0.75 4.62 4.33 1dayA1 PHE 232 HB2 -0.25 0.00 0.10 -0.04 3.15 2.96 1dayA1 PHE 232 HB3 -0.45 -0.04 0.12 -0.04 3.06 2.65 1dayA1 PHE 232 HD2 -1.02 0.03 -0.18 -0.04 7.28 6.07 1dayA1 PHE 232 HE2 -0.92 0.01 -0.06 -0.04 7.38 6.37 1dayA1 PHE 232 HZ -1.50 0.01 -0.03 -0.04 7.32 5.76 1dayA1 PHE 233 H 0.01 0.10 -0.22 -0.55 8.34 7.68 1dayA1 PHE 233 HA -0.12 0.17 0.69 -0.75 4.62 4.61 1dayA1 PHE 233 HB2 0.10 0.08 0.18 -0.04 3.15 3.47 1dayA1 PHE 233 HB3 0.10 -0.02 -0.01 -0.04 3.06 3.09 1dayA1 PHE 233 HD2 0.10 0.06 -0.08 -0.04 7.28 7.32 1dayA1 PHE 233 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.30 1dayA1 PHE 233 HZ 0.30 -0.00 -0.04 -0.04 7.32 7.53 1dayA1 TYR 234 H 0.09 0.26 -0.13 -0.55 8.29 7.96 1dayA1 TYR 234 HA -0.22 0.12 0.83 -0.75 4.56 4.53 1dayA1 TYR 234 HB2 -0.23 0.19 -0.17 -0.04 3.06 2.81 1dayA1 TYR 234 HB3 -0.13 0.00 0.10 -0.04 2.98 2.91 1dayA1 TYR 234 HD2 -0.46 -0.00 -0.02 -0.04 7.15 6.63 1dayA1 TYR 234 HE2 0.10 -0.04 -0.04 -0.04 6.85 6.82 1dayA1 GLY 235 H 0.22 0.22 -0.06 -0.55 8.43 8.26 1dayA1 GLY 235 HA2 -0.25 0.18 0.64 -0.51 4.01 4.07 1dayA1 GLY 235 HA3 -0.02 0.00 -0.06 -0.51 4.01 3.43 1dayA1 HIS 236 H -0.14 0.10 0.08 -0.55 8.41 7.91 1dayA1 HIS 236 HA -0.06 0.17 0.46 -0.75 4.63 4.45 1dayA1 HIS 236 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.18 1dayA1 HIS 236 HB3 -0.04 0.01 0.05 -0.04 3.20 3.17 1dayA1 HIS 236 HD2 -0.05 -0.01 -0.00 -0.04 6.97 6.86 1dayA1 HIS 236 HE1 -0.30 0.04 -0.07 -0.04 7.75 7.37 1dayA1 ASP 237 H 0.04 0.15 -0.07 -0.55 8.40 7.98 1dayA1 ASP 237 HA 0.01 0.17 0.39 -0.75 4.63 4.45 1dayA1 ASP 237 HB2 -0.02 0.02 0.17 -0.04 2.71 2.85 1dayA1 ASP 237 HB3 0.02 0.20 -0.27 -0.04 2.70 2.61 1dayA1 ASN 238 H -0.01 0.21 0.10 -0.55 8.53 8.29 1dayA1 ASN 238 HA 0.02 0.15 0.40 -0.75 4.76 4.58 1dayA1 ASN 238 HB2 0.04 -0.06 0.19 -0.04 2.88 3.00 1dayA1 ASN 238 HB3 0.05 0.11 0.04 -0.04 2.79 2.95 1dayA1 ASN 238 HD21 0.00 0.05 -0.00 -0.04 7.03 7.04 1dayA1 ASN 238 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1dayA1 HIS 239 H 0.12 0.13 -0.01 -0.55 8.41 8.10 1dayA1 HIS 239 HA -0.01 0.12 0.29 -0.75 4.63 4.28 1dayA1 HIS 239 HB2 -0.00 -0.06 0.06 -0.04 3.26 3.21 1dayA1 HIS 239 HB3 -0.00 0.09 -0.06 -0.04 3.20 3.18 1dayA1 HIS 239 HD2 -0.00 0.04 -0.07 -0.04 6.97 6.90 1dayA1 HIS 239 HE1 -0.01 0.07 0.05 -0.04 7.75 7.81 1dayA1 ASP 240 H 0.08 0.01 -0.40 -0.55 8.40 7.54 1dayA1 ASP 240 HA 0.01 0.11 0.38 -0.75 4.63 4.37 1dayA1 ASP 240 HB2 0.03 0.01 0.04 -0.04 2.71 2.75 1dayA1 ASP 240 HB3 -0.00 -0.16 0.05 -0.04 2.70 2.55 1dayA1 GLN 241 H 0.03 0.48 -0.16 -0.55 8.47 8.28 1dayA1 GLN 241 HA 0.03 -0.05 0.37 -0.75 4.36 3.96 1dayA1 GLN 241 HB2 0.04 -0.04 0.02 -0.04 2.15 2.13 1dayA1 GLN 241 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 1dayA1 GLN 241 HG2 0.06 0.24 0.03 -0.04 2.40 2.68 1dayA1 GLN 241 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 1dayA1 GLN 241 HE21 0.33 0.38 0.11 -0.04 6.97 7.74 1dayA1 GLN 241 HE22 0.22 0.06 0.01 -0.04 7.69 7.94 1dayA1 LEU 242 H -0.00 0.49 -0.11 -0.55 8.37 8.20 1dayA1 LEU 242 HA -0.07 -0.01 0.32 -0.75 4.35 3.84 1dayA1 LEU 242 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 1dayA1 LEU 242 HB3 -0.04 0.15 0.11 -0.04 1.64 1.83 1dayA1 LEU 242 HG -0.04 0.02 -0.21 -0.04 1.64 1.38 1dayA1 LEU 242 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1dayA1 LEU 242 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.65 1dayA1 VAL 243 H -0.02 0.39 -0.12 -0.55 8.24 7.93 1dayA1 VAL 243 HA -0.04 0.02 0.31 -0.75 4.13 3.65 1dayA1 VAL 243 HB -0.03 0.01 0.10 -0.04 2.12 2.16 1dayA1 VAL 243 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.76 1dayA1 VAL 243 HG23 0.00 0.02 -0.19 -0.04 0.95 0.75 1dayA1 LYS 244 H -0.04 0.58 -0.20 -0.55 8.42 8.20 1dayA1 LYS 244 HA -0.03 0.03 0.38 -0.75 4.32 3.94 1dayA1 LYS 244 HB2 0.02 0.11 0.01 -0.04 1.87 1.97 1dayA1 LYS 244 HB3 0.12 -0.05 -0.06 -0.04 1.79 1.75 1dayA1 LYS 244 HG2 -0.04 0.34 0.01 -0.04 1.46 1.73 1dayA1 LYS 244 HG3 -0.02 -0.12 -0.48 -0.04 1.46 0.81 1dayA1 LYS 244 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.55 1dayA1 LYS 244 HD3 -0.04 0.00 -0.08 -0.04 1.68 1.52 1dayA1 LYS 244 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.78 1dayA1 LYS 244 HE3 -0.16 -0.11 -0.04 -0.04 2.99 2.64 1dayA1 ILE 245 H -0.14 0.46 -0.21 -0.55 8.25 7.80 1dayA1 ILE 245 HA -0.53 0.02 0.47 -0.75 4.18 3.39 1dayA1 ILE 245 HB -0.14 0.11 0.17 -0.04 1.89 1.99 1dayA1 ILE 245 HG12 -1.01 -0.03 -0.02 -0.04 1.49 0.39 1dayA1 ILE 245 HG13 -0.47 0.08 -0.01 -0.04 1.21 0.77 1dayA1 ILE 245 HG23 -0.09 -0.03 -0.08 -0.04 0.93 0.69 1dayA1 ILE 245 HD13 -0.24 -0.01 -0.12 -0.04 0.88 0.47 1dayA1 ALA 246 H -0.01 0.70 -0.01 -0.55 8.40 8.53 1dayA1 ALA 246 HA 0.18 -0.04 0.03 -0.75 4.34 3.76 1dayA1 ALA 246 HB3 0.05 -0.00 -0.03 -0.04 1.41 1.38 1dayA1 LYS 247 H -0.13 0.51 -0.36 -0.55 8.42 7.89 1dayA1 LYS 247 HA -0.20 0.01 0.47 -0.75 4.32 3.84 1dayA1 LYS 247 HB2 -0.10 0.08 0.02 -0.04 1.87 1.82 1dayA1 LYS 247 HB3 -0.13 -0.07 0.15 -0.04 1.79 1.70 1dayA1 LYS 247 HG2 -1.40 -0.04 -0.04 -0.04 1.46 -0.05 1dayA1 LYS 247 HG3 -0.35 0.24 -0.00 -0.04 1.46 1.31 1dayA1 LYS 247 HD2 -0.10 -0.05 0.02 -0.04 1.69 1.52 1dayA1 LYS 247 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.45 1dayA1 LYS 247 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.90 1dayA1 LYS 247 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1dayA1 VAL 248 H 0.05 0.56 -0.21 -0.55 8.24 8.09 1dayA1 VAL 248 HA 0.07 0.15 0.97 -0.75 4.13 4.56 1dayA1 VAL 248 HB 0.35 0.07 0.24 -0.04 2.12 2.74 1dayA1 VAL 248 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 1dayA1 VAL 248 HG23 0.27 0.02 -0.01 -0.04 0.95 1.19 1dayA1 LEU 249 H 0.05 0.53 0.13 -0.55 8.37 8.54 1dayA1 LEU 249 HA -0.11 0.10 0.44 -0.75 4.35 4.03 1dayA1 LEU 249 HB2 -0.08 0.03 -0.09 -0.04 1.64 1.46 1dayA1 LEU 249 HB3 -0.12 -0.11 0.07 -0.04 1.64 1.43 1dayA1 LEU 249 HG 0.08 0.03 -0.00 -0.04 1.64 1.71 1dayA1 LEU 249 HD13 -0.40 -0.05 -0.14 -0.04 0.93 0.30 1dayA1 LEU 249 HD23 0.10 0.02 -0.00 -0.04 0.89 0.96 1dayA1 GLY 250 H 0.07 0.34 -0.45 -0.55 8.43 7.84 1dayA1 GLY 250 HA2 0.11 0.24 0.00 -0.51 4.01 3.84 1dayA1 GLY 250 HA3 0.08 -0.08 0.31 -0.51 4.01 3.81 1dayA1 THR 251 H 0.10 0.40 0.25 -0.55 8.28 8.48 1dayA1 THR 251 HA 0.04 0.01 0.50 -0.75 4.39 4.19 1dayA1 THR 251 HB 0.16 0.07 0.12 -0.04 4.32 4.63 1dayA1 THR 251 HG23 0.02 -0.01 0.16 -0.04 1.22 1.35 1dayA1 ASP 252 H 0.06 0.14 0.04 -0.55 8.40 8.10 1dayA1 ASP 252 HA 0.02 0.10 0.32 -0.75 4.63 4.31 1dayA1 ASP 252 HB2 0.05 0.00 0.14 -0.04 2.71 2.87 1dayA1 ASP 252 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 1dayA1 GLY 253 H 0.13 0.22 -0.17 -0.55 8.43 8.06 1dayA1 GLY 253 HA2 0.13 0.03 0.35 -0.51 4.01 4.01 1dayA1 GLY 253 HA3 0.27 0.16 0.26 -0.51 4.01 4.20 1dayA1 LEU 254 H -0.04 0.23 -0.42 -0.55 8.37 7.59 1dayA1 LEU 254 HA -0.92 -0.03 0.39 -0.75 4.35 3.04 1dayA1 LEU 254 HB2 -0.71 0.04 0.04 -0.04 1.64 0.98 1dayA1 LEU 254 HB3 -0.16 0.12 0.13 -0.04 1.64 1.68 1dayA1 LEU 254 HG -0.14 0.01 -0.34 -0.04 1.64 1.13 1dayA1 LEU 254 HD13 -0.23 -0.03 -0.03 -0.04 0.93 0.60 1dayA1 LEU 254 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.71 1dayA1 ASN 255 H -0.05 0.64 -0.06 -0.55 8.53 8.51 1dayA1 ASN 255 HA -0.04 0.00 0.56 -0.75 4.76 4.53 1dayA1 ASN 255 HB2 -0.01 0.09 0.18 -0.04 2.88 3.09 1dayA1 ASN 255 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 1dayA1 ASN 255 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.99 1dayA1 ASN 255 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 1dayA1 VAL 256 H 0.02 0.49 -0.16 -0.55 8.24 8.04 1dayA1 VAL 256 HA 0.02 0.03 0.45 -0.75 4.13 3.87 1dayA1 VAL 256 HB 0.08 0.12 0.19 -0.04 2.12 2.47 1dayA1 VAL 256 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.90 1dayA1 VAL 256 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 1dayA1 TYR 257 H 0.15 0.51 -0.13 -0.55 8.29 8.27 1dayA1 TYR 257 HA 0.10 -0.03 0.30 -0.75 4.56 4.19 1dayA1 TYR 257 HB2 0.08 -0.05 0.05 -0.04 3.06 3.10 1dayA1 TYR 257 HB3 -0.14 0.18 0.20 -0.04 2.98 3.19 1dayA1 TYR 257 HD2 0.11 -0.01 -0.08 -0.04 7.15 7.14 1dayA1 TYR 257 HE2 0.00 -0.09 -0.10 -0.04 6.85 6.63 1dayA1 LEU 258 H 0.02 0.69 0.02 -0.55 8.37 8.55 1dayA1 LEU 258 HA -0.23 -0.01 0.37 -0.75 4.35 3.73 1dayA1 LEU 258 HB2 -0.05 0.00 0.18 -0.04 1.64 1.73 1dayA1 LEU 258 HB3 -0.07 0.22 0.08 -0.04 1.64 1.84 1dayA1 LEU 258 HG -0.04 0.17 0.06 -0.04 1.64 1.79 1dayA1 LEU 258 HD13 -0.06 -0.04 -0.07 -0.04 0.93 0.73 1dayA1 LEU 258 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.66 1dayA1 ASN 259 H -0.03 0.49 -0.18 -0.55 8.53 8.26 1dayA1 ASN 259 HA -0.04 -0.04 0.40 -0.75 4.76 4.33 1dayA1 ASN 259 HB2 -0.02 0.18 0.24 -0.04 2.88 3.23 1dayA1 ASN 259 HB3 -0.03 -0.06 -0.00 -0.04 2.79 2.65 1dayA1 ASN 259 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.85 1dayA1 ASN 259 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.58 1dayA1 LYS 260 H -0.07 0.67 -0.03 -0.55 8.42 8.44 1dayA1 LYS 260 HA -0.16 -0.02 0.39 -0.75 4.32 3.78 1dayA1 LYS 260 HB2 -0.17 -0.08 0.08 -0.04 1.87 1.66 1dayA1 LYS 260 HB3 -0.16 0.07 0.16 -0.04 1.79 1.82 1dayA1 LYS 260 HG2 -1.79 -0.03 -0.18 -0.04 1.46 -0.58 1dayA1 LYS 260 HG3 -0.75 0.02 -0.24 -0.04 1.46 0.46 1dayA1 LYS 260 HD2 -0.22 -0.00 -0.02 -0.04 1.69 1.41 1dayA1 LYS 260 HD3 -0.15 -0.06 -0.04 -0.04 1.68 1.39 1dayA1 LYS 260 HE2 -0.48 -0.02 -0.05 -0.04 2.99 2.40 1dayA1 LYS 260 HE3 -0.22 0.03 -0.04 -0.04 2.99 2.72 1dayA1 TYR 261 H -0.09 0.50 -0.13 -0.55 8.29 8.02 1dayA1 TYR 261 HA -0.04 0.12 0.77 -0.75 4.56 4.65 1dayA1 TYR 261 HB2 -0.28 0.02 0.03 -0.04 3.06 2.80 1dayA1 TYR 261 HB3 -0.08 -0.03 0.07 -0.04 2.98 2.90 1dayA1 TYR 261 HD2 -0.19 0.14 0.01 -0.04 7.15 7.07 1dayA1 TYR 261 HE2 0.18 -0.06 -0.01 -0.04 6.85 6.93 1dayA1 ARG 262 H -0.04 0.38 -0.20 -0.55 8.46 8.04 1dayA1 ARG 262 HA -0.03 -0.03 0.33 -0.75 4.34 3.85 1dayA1 ARG 262 HB2 0.00 0.27 0.07 -0.04 1.90 2.20 1dayA1 ARG 262 HB3 -0.01 -0.13 0.19 -0.04 1.80 1.81 1dayA1 ARG 262 HG2 -0.02 -0.12 0.00 -0.04 1.67 1.49 1dayA1 ARG 262 HG3 -0.04 0.25 -0.05 -0.04 1.67 1.79 1dayA1 ARG 262 HD2 -0.03 -0.06 -0.05 -0.04 3.22 3.04 1dayA1 ARG 262 HD3 -0.03 0.11 -0.26 -0.04 3.22 3.00 1dayA1 ILE 263 H -0.05 0.43 0.06 -0.55 8.25 8.14 1dayA1 ILE 263 HA -0.03 0.18 0.87 -0.75 4.18 4.45 1dayA1 ILE 263 HB -0.10 -0.10 0.04 -0.04 1.89 1.69 1dayA1 ILE 263 HG12 -0.05 0.07 -0.11 -0.04 1.49 1.37 1dayA1 ILE 263 HG13 -0.03 0.13 -0.53 -0.04 1.21 0.74 1dayA1 ILE 263 HG23 -0.05 -0.02 -0.28 -0.04 0.93 0.53 1dayA1 ILE 263 HD13 -0.16 -0.03 -0.14 -0.04 0.88 0.51 1dayA1 GLU 264 H -0.03 0.20 0.09 -0.55 8.60 8.32 1dayA1 GLU 264 HA -0.03 0.14 0.81 -0.75 4.29 4.46 1dayA1 GLU 264 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 1dayA1 GLU 264 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 1dayA1 GLU 264 HG2 -0.02 0.04 -0.20 -0.04 2.34 2.11 1dayA1 GLU 264 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.23 1dayA1 LEU 265 H -0.04 0.11 0.06 -0.55 8.37 7.96 1dayA1 LEU 265 HA -0.05 0.13 0.52 -0.75 4.35 4.20 1dayA1 LEU 265 HB2 -0.05 -0.02 0.00 -0.04 1.64 1.53 1dayA1 LEU 265 HB3 -0.08 -0.01 -0.14 -0.04 1.64 1.38 1dayA1 LEU 265 HG -0.05 0.02 -0.03 -0.04 1.64 1.54 1dayA1 LEU 265 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1dayA1 LEU 265 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1dayA1 ASP 266 H -0.05 0.14 0.15 -0.55 8.40 8.09 1dayA1 ASP 266 HA -0.01 0.16 0.41 -0.75 4.63 4.44 1dayA1 ASP 266 HB2 0.03 0.11 0.15 -0.04 2.71 2.96 1dayA1 ASP 266 HB3 -0.01 0.03 0.21 -0.04 2.70 2.88 1dayA1 PRO 267 HA -0.02 0.12 0.40 -0.51 4.44 4.44 1dayA1 PRO 267 HB2 0.00 -0.04 0.07 -0.04 2.28 2.27 1dayA1 PRO 267 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 1dayA1 PRO 267 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1dayA1 PRO 267 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1dayA1 PRO 267 HD2 0.00 0.04 0.23 -0.04 3.68 3.92 1dayA1 PRO 267 HD3 -0.01 0.27 0.21 -0.04 3.65 4.08 1dayA1 GLN 268 H 0.01 0.11 -0.17 -0.55 8.47 7.88 1dayA1 GLN 268 HA 0.01 0.14 0.55 -0.75 4.36 4.31 1dayA1 GLN 268 HB2 0.06 0.04 -0.04 -0.04 2.15 2.17 1dayA1 GLN 268 HB3 0.03 0.06 0.06 -0.04 2.02 2.12 1dayA1 GLN 268 HG2 0.05 0.05 0.02 -0.04 2.40 2.49 1dayA1 GLN 268 HG3 0.07 -0.17 0.03 -0.04 2.39 2.28 1dayA1 GLN 268 HE21 0.06 0.01 -0.01 -0.04 6.97 6.98 1dayA1 GLN 268 HE22 0.07 0.02 -0.00 -0.04 7.69 7.74 1dayA1 LEU 269 H -0.07 0.12 -0.19 -0.55 8.37 7.68 1dayA1 LEU 269 HA -0.25 0.02 0.38 -0.75 4.35 3.75 1dayA1 LEU 269 HB2 -0.86 -0.07 0.12 -0.04 1.64 0.78 1dayA1 LEU 269 HB3 -0.23 0.21 0.15 -0.04 1.64 1.73 1dayA1 LEU 269 HG -0.21 0.05 -0.14 -0.04 1.64 1.29 1dayA1 LEU 269 HD13 -0.37 -0.03 0.03 -0.04 0.93 0.52 1dayA1 LEU 269 HD23 -0.33 -0.01 0.06 -0.04 0.89 0.57 1dayA1 GLU 270 H -0.08 0.58 -0.23 -0.55 8.60 8.33 1dayA1 GLU 270 HA -0.05 0.00 0.26 -0.75 4.29 3.75 1dayA1 GLU 270 HB2 -0.04 0.04 -0.12 -0.04 2.09 1.92 1dayA1 GLU 270 HB3 -0.03 0.25 0.10 -0.04 1.99 2.27 1dayA1 GLU 270 HG2 -0.02 0.02 -0.11 -0.04 2.34 2.18 1dayA1 GLU 270 HG3 -0.03 -0.03 0.00 -0.04 2.34 2.24 1dayA1 ALA 271 H -0.02 0.35 -0.23 -0.55 8.40 7.96 1dayA1 ALA 271 HA -0.01 0.01 0.34 -0.75 4.34 3.93 1dayA1 ALA 271 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1dayA1 LEU 272 H -0.01 0.52 -0.22 -0.55 8.37 8.11 1dayA1 LEU 272 HA 0.03 -0.02 0.39 -0.75 4.35 3.99 1dayA1 LEU 272 HB2 0.01 0.16 0.18 -0.04 1.64 1.95 1dayA1 LEU 272 HB3 -0.02 0.11 0.10 -0.04 1.64 1.79 1dayA1 LEU 272 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 1dayA1 LEU 272 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1dayA1 LEU 272 HD23 0.10 -0.05 -0.10 -0.04 0.89 0.80 1dayA1 VAL 273 H -0.01 0.60 -0.13 -0.55 8.24 8.16 1dayA1 VAL 273 HA 0.05 -0.06 0.36 -0.75 4.13 3.73 1dayA1 VAL 273 HB -0.00 0.13 0.09 -0.04 2.12 2.30 1dayA1 VAL 273 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 1dayA1 VAL 273 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 1dayA1 GLY 274 H 0.02 0.35 -0.21 -0.55 8.43 8.04 1dayA1 GLY 274 HA2 -0.03 0.01 0.26 -0.51 4.01 3.73 1dayA1 GLY 274 HA3 -0.04 0.07 0.44 -0.51 4.01 3.98 1dayA1 ARG 275 H -0.33 0.34 0.15 -0.55 8.46 8.07 1dayA1 ARG 275 HA -0.05 0.06 0.70 -0.75 4.34 4.29 1dayA1 ARG 275 HB2 -0.12 -0.01 0.11 -0.04 1.90 1.84 1dayA1 ARG 275 HB3 -0.08 -0.03 0.05 -0.04 1.80 1.70 1dayA1 ARG 275 HG2 -0.05 0.00 -0.30 -0.04 1.67 1.28 1dayA1 ARG 275 HG3 -0.04 -0.02 -0.05 -0.04 1.67 1.51 1dayA1 ARG 275 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1dayA1 ARG 275 HD3 -0.02 0.06 0.14 -0.04 3.22 3.35 1dayA1 HIS 276 H 0.04 0.10 0.17 -0.55 8.41 8.16 1dayA1 HIS 276 HA -0.00 0.16 0.69 -0.75 4.63 4.72 1dayA1 HIS 276 HB2 0.02 0.00 -0.05 -0.04 3.26 3.19 1dayA1 HIS 276 HB3 0.00 0.15 0.05 -0.04 3.20 3.37 1dayA1 HIS 276 HD2 0.01 -0.09 -0.39 -0.04 6.97 6.45 1dayA1 HIS 276 HE1 -0.00 -0.06 0.01 -0.04 7.75 7.65 1dayA1 SER 277 H 0.05 0.17 0.12 -0.55 8.46 8.26 1dayA1 SER 277 HA 0.02 -0.01 0.59 -0.75 4.49 4.33 1dayA1 SER 277 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.00 1dayA1 SER 277 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 1dayA1 ARG 278 H 0.01 0.01 0.15 -0.55 8.46 8.08 1dayA1 ARG 278 HA -0.01 0.12 0.20 -0.75 4.34 3.90 1dayA1 ARG 278 HB2 0.00 0.02 -0.02 -0.04 1.90 1.86 1dayA1 ARG 278 HB3 -0.02 -0.11 0.08 -0.04 1.80 1.71 1dayA1 ARG 278 HG2 -0.12 -0.13 -0.43 -0.04 1.67 0.96 1dayA1 ARG 278 HG3 -0.17 0.30 -0.14 -0.04 1.67 1.63 1dayA1 ARG 278 HD2 -0.05 0.14 0.05 -0.04 3.22 3.32 1dayA1 ARG 278 HD3 -0.01 -0.12 -0.00 -0.04 3.22 3.05 1dayA1 LYS 279 H -0.11 0.72 0.22 -0.55 8.42 8.71 1dayA1 LYS 279 HA -0.11 0.10 0.87 -0.75 4.32 4.42 1dayA1 LYS 279 HB2 -0.11 -0.02 0.22 -0.04 1.87 1.93 1dayA1 LYS 279 HB3 -0.20 -0.05 0.12 -0.04 1.79 1.62 1dayA1 LYS 279 HG2 -0.04 0.16 0.14 -0.04 1.46 1.67 1dayA1 LYS 279 HG3 -0.07 0.01 0.17 -0.04 1.46 1.53 1dayA1 LYS 279 HD2 -0.08 -0.08 0.00 -0.04 1.69 1.49 1dayA1 LYS 279 HD3 -0.05 -0.05 -0.42 -0.04 1.68 1.13 1dayA1 LYS 279 HE2 -0.02 -0.04 0.06 -0.04 2.99 2.96 1dayA1 LYS 279 HE3 0.00 -0.18 0.01 -0.04 2.99 2.78 1dayA1 PRO 280 HA -0.21 0.05 0.46 -0.51 4.44 4.24 1dayA1 PRO 280 HB2 -0.01 -0.12 -0.01 -0.04 2.28 2.10 1dayA1 PRO 280 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1dayA1 PRO 280 HG2 -0.07 -0.01 0.06 -0.04 2.03 1.97 1dayA1 PRO 280 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 1dayA1 PRO 280 HD2 -0.12 0.10 0.27 -0.04 3.68 3.90 1dayA1 PRO 280 HD3 -0.08 0.28 0.20 -0.04 3.65 4.01 1dayA1 TRP 281 H 0.02 0.11 0.17 -0.55 7.97 7.72 1dayA1 TRP 281 HA 0.25 0.21 0.25 -0.75 4.62 4.57 1dayA1 TRP 281 HB2 0.13 -0.06 0.10 -0.04 3.23 3.36 1dayA1 TRP 281 HB3 0.30 0.03 0.01 -0.04 3.23 3.53 1dayA1 TRP 281 HD1 0.05 -0.05 0.06 -0.04 7.22 7.24 1dayA1 TRP 281 HE1 0.01 0.04 0.04 -0.04 10.20 10.24 1dayA1 TRP 281 HE3 -0.09 -0.02 0.01 -0.04 7.59 7.45 1dayA1 TRP 281 HZ2 -0.04 0.14 0.01 -0.04 7.44 7.51 1dayA1 TRP 281 HZ3 -0.26 0.01 -0.04 -0.04 7.13 6.80 1dayA1 TRP 281 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.09 1dayA1 LEU 282 H 0.22 0.06 -0.10 -0.55 8.37 8.00 1dayA1 LEU 282 HA 0.28 0.11 0.38 -0.75 4.35 4.37 1dayA1 LEU 282 HB2 0.10 -0.03 0.06 -0.04 1.64 1.74 1dayA1 LEU 282 HB3 0.09 0.05 0.08 -0.04 1.64 1.82 1dayA1 LEU 282 HG 0.18 -0.07 0.02 -0.04 1.64 1.73 1dayA1 LEU 282 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 1dayA1 LEU 282 HD23 0.14 0.03 0.03 -0.04 0.89 1.06 1dayA1 LYS 283 H -0.02 0.31 -0.56 -0.55 8.42 7.60 1dayA1 LYS 283 HA -0.11 0.03 0.40 -0.75 4.32 3.88 1dayA1 LYS 283 HB2 -0.50 0.19 0.01 -0.04 1.87 1.53 1dayA1 LYS 283 HB3 -0.42 -0.01 0.03 -0.04 1.79 1.36 1dayA1 LYS 283 HG2 -0.12 -0.10 -0.00 -0.04 1.46 1.19 1dayA1 LYS 283 HG3 -0.20 0.01 0.05 -0.04 1.46 1.28 1dayA1 LYS 283 HD2 -0.14 0.02 0.05 -0.04 1.69 1.58 1dayA1 LYS 283 HD3 -0.09 -0.02 0.00 -0.04 1.68 1.53 1dayA1 LYS 283 HE2 -0.07 -0.03 0.03 -0.04 2.99 2.88 1dayA1 LYS 283 HE3 -0.09 0.02 0.03 -0.04 2.99 2.91 1dayA1 PHE 284 H 0.03 0.38 -0.21 -0.55 8.34 7.98 1dayA1 PHE 284 HA -0.10 0.12 0.65 -0.75 4.62 4.53 1dayA1 PHE 284 HB2 -1.15 0.05 -0.00 -0.04 3.15 2.01 1dayA1 PHE 284 HB3 -0.49 -0.00 0.07 -0.04 3.06 2.59 1dayA1 PHE 284 HD2 -0.18 0.10 0.06 -0.04 7.28 7.21 1dayA1 PHE 284 HE2 -0.22 0.03 -0.04 -0.04 7.38 7.10 1dayA1 PHE 284 HZ -0.12 0.01 0.01 -0.04 7.32 7.17 1dayA1 MET 285 H 0.18 0.21 -0.38 -0.55 8.47 7.93 1dayA1 MET 285 HA 0.29 0.01 0.53 -0.75 4.52 4.61 1dayA1 MET 285 HB2 0.22 -0.06 0.14 -0.04 2.15 2.41 1dayA1 MET 285 HB3 0.11 0.12 0.13 -0.04 2.03 2.35 1dayA1 MET 285 HG2 0.09 -0.03 -0.12 -0.04 2.63 2.53 1dayA1 MET 285 HG3 0.11 -0.05 0.06 -0.04 2.56 2.64 1dayA1 MET 285 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.08 1dayA1 ASN 286 H 0.13 0.20 0.32 -0.55 8.53 8.63 1dayA1 ASN 286 HA 0.05 0.17 0.50 -0.75 4.76 4.72 1dayA1 ASN 286 HB2 0.05 -0.08 0.18 -0.04 2.88 2.99 1dayA1 ASN 286 HB3 0.06 0.26 -0.05 -0.04 2.79 3.02 1dayA1 ASN 286 HD21 0.10 0.13 0.03 -0.04 7.03 7.25 1dayA1 ASN 286 HD22 0.09 0.09 -0.02 -0.04 7.74 7.86 1dayA1 ALA 287 H 0.04 0.22 0.15 -0.55 8.40 8.27 1dayA1 ALA 287 HA 0.06 0.08 0.50 -0.75 4.34 4.22 1dayA1 ALA 287 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 1dayA1 ASP 288 H 0.07 0.10 -0.26 -0.55 8.40 7.76 1dayA1 ASP 288 HA 0.07 0.16 0.70 -0.75 4.63 4.81 1dayA1 ASP 288 HB2 0.05 -0.05 0.06 -0.04 2.71 2.73 1dayA1 ASP 288 HB3 0.07 0.06 -0.00 -0.04 2.70 2.79 1dayA1 ASN 289 H 0.10 0.06 -0.03 -0.55 8.53 8.11 1dayA1 ASN 289 HA 0.00 0.23 0.76 -0.75 4.76 5.00 1dayA1 ASN 289 HB2 -0.03 0.44 0.22 -0.04 2.88 3.46 1dayA1 ASN 289 HB3 0.08 0.08 -0.16 -0.04 2.79 2.75 1dayA1 ASN 289 HD21 0.31 0.60 0.30 -0.04 7.03 8.20 1dayA1 ASN 289 HD22 0.28 0.36 0.13 -0.04 7.74 8.47 1dayA1 GLN 290 H 0.10 0.22 -0.02 -0.55 8.47 8.22 1dayA1 GLN 290 HA 0.05 0.02 0.34 -0.75 4.36 4.02 1dayA1 GLN 290 HB2 0.08 0.03 0.12 -0.04 2.15 2.35 1dayA1 GLN 290 HB3 0.12 0.01 -0.01 -0.04 2.02 2.09 1dayA1 GLN 290 HG2 0.06 -0.02 -0.21 -0.04 2.40 2.20 1dayA1 GLN 290 HG3 0.05 -0.01 0.00 -0.04 2.39 2.39 1dayA1 GLN 290 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.94 1dayA1 GLN 290 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 1dayA1 HIS 291 H 0.31 0.20 -0.33 -0.55 8.41 8.05 1dayA1 HIS 291 HA 0.00 0.05 0.53 -0.75 4.63 4.46 1dayA1 HIS 291 HB2 0.00 -0.05 0.16 -0.04 3.26 3.34 1dayA1 HIS 291 HB3 0.01 -0.01 0.07 -0.04 3.20 3.23 1dayA1 HIS 291 HD2 0.01 -0.16 -0.00 -0.04 6.97 6.77 1dayA1 HIS 291 HE1 0.01 0.18 0.05 -0.04 7.75 7.94 1dayA1 LEU 292 H -0.27 0.60 -0.31 -0.55 8.37 7.85 1dayA1 LEU 292 HA -0.20 0.07 1.01 -0.75 4.35 4.48 1dayA1 LEU 292 HB2 -0.35 0.33 0.13 -0.04 1.64 1.71 1dayA1 LEU 292 HB3 -0.29 -0.12 0.15 -0.04 1.64 1.33 1dayA1 LEU 292 HG -1.46 -0.12 -0.24 -0.04 1.64 -0.21 1dayA1 LEU 292 HD13 -0.20 0.04 0.01 -0.04 0.93 0.74 1dayA1 LEU 292 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.61 1dayA1 VAL 293 H -0.12 0.28 -0.01 -0.55 8.24 7.83 1dayA1 VAL 293 HA -0.28 0.16 0.79 -0.75 4.13 4.04 1dayA1 VAL 293 HB -0.03 -0.01 0.11 -0.04 2.12 2.14 1dayA1 VAL 293 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.86 1dayA1 VAL 293 HG23 -0.28 0.06 -0.17 -0.04 0.95 0.52 1dayA1 SER 294 H -0.05 0.16 -0.30 -0.55 8.46 7.73 1dayA1 SER 294 HA 0.01 0.17 0.29 -0.75 4.49 4.21 1dayA1 SER 294 HB2 0.03 0.02 0.12 -0.04 3.95 4.08 1dayA1 SER 294 HB3 0.01 0.10 0.04 -0.04 3.93 4.04 1dayA1 PRO 295 HA 0.04 0.10 0.38 -0.51 4.44 4.44 1dayA1 PRO 295 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 1dayA1 PRO 295 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 1dayA1 PRO 295 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1dayA1 PRO 295 HG3 0.04 0.09 0.10 -0.04 2.03 2.22 1dayA1 PRO 295 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 1dayA1 PRO 295 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 1dayA1 GLU 296 H 0.07 0.14 -0.16 -0.55 8.60 8.10 1dayA1 GLU 296 HA 0.14 0.11 0.46 -0.75 4.29 4.25 1dayA1 GLU 296 HB2 0.22 0.05 0.04 -0.04 2.09 2.36 1dayA1 GLU 296 HB3 0.27 -0.06 0.00 -0.04 1.99 2.16 1dayA1 GLU 296 HG2 0.07 -0.05 0.01 -0.04 2.34 2.32 1dayA1 GLU 296 HG3 0.06 0.09 -0.06 -0.04 2.34 2.38 1dayA1 ALA 297 H 0.01 0.12 -0.24 -0.55 8.40 7.74 1dayA1 ALA 297 HA -0.75 0.02 0.33 -0.75 4.34 3.19 1dayA1 ALA 297 HB3 -0.18 0.06 0.05 -0.04 1.41 1.30 1dayA1 ILE 298 H -0.11 0.58 -0.16 -0.55 8.25 8.01 1dayA1 ILE 298 HA -0.31 0.04 0.34 -0.75 4.18 3.50 1dayA1 ILE 298 HB 0.02 0.07 0.06 -0.04 1.89 2.00 1dayA1 ILE 298 HG12 -0.02 0.25 -0.14 -0.04 1.49 1.54 1dayA1 ILE 298 HG13 0.13 -0.07 -0.07 -0.04 1.21 1.16 1dayA1 ILE 298 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.92 1dayA1 ILE 298 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.77 1dayA1 ASP 299 H -0.02 0.52 -0.22 -0.55 8.40 8.13 1dayA1 ASP 299 HA 0.03 0.01 0.37 -0.75 4.63 4.28 1dayA1 ASP 299 HB2 0.09 0.01 0.11 -0.04 2.71 2.87 1dayA1 ASP 299 HB3 0.17 -0.00 0.18 -0.04 2.70 3.00 1dayA1 PHE 300 H -0.16 0.69 -0.09 -0.55 8.34 8.23 1dayA1 PHE 300 HA -0.55 0.01 0.44 -0.75 4.62 3.76 1dayA1 PHE 300 HB2 -1.20 -0.09 0.08 -0.04 3.15 1.90 1dayA1 PHE 300 HB3 -0.80 0.10 0.16 -0.04 3.06 2.48 1dayA1 PHE 300 HD2 -1.07 -0.00 -0.02 -0.04 7.28 6.14 1dayA1 PHE 300 HE2 -0.46 -0.04 -0.07 -0.04 7.38 6.76 1dayA1 PHE 300 HZ -0.10 -0.02 -0.12 -0.04 7.32 7.04 1dayA1 LEU 301 H -0.33 0.69 -0.04 -0.55 8.37 8.15 1dayA1 LEU 301 HA -0.63 -0.04 0.37 -0.75 4.35 3.30 1dayA1 LEU 301 HB2 -0.30 -0.01 0.06 -0.04 1.64 1.35 1dayA1 LEU 301 HB3 -0.67 0.06 0.16 -0.04 1.64 1.15 1dayA1 LEU 301 HG -1.31 0.01 -0.21 -0.04 1.64 0.08 1dayA1 LEU 301 HD13 -0.59 -0.04 0.04 -0.04 0.93 0.30 1dayA1 LEU 301 HD23 -1.13 -0.00 -0.04 -0.04 0.89 -0.32 1dayA1 ASP 302 H -0.43 0.77 -0.10 -0.55 8.40 8.10 1dayA1 ASP 302 HA -0.03 0.02 0.36 -0.75 4.63 4.22 1dayA1 ASP 302 HB2 0.00 -0.02 0.11 -0.04 2.71 2.77 1dayA1 ASP 302 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 1dayA1 LYS 303 H -0.18 0.41 -0.40 -0.55 8.42 7.69 1dayA1 LYS 303 HA -0.00 0.10 0.60 -0.75 4.32 4.26 1dayA1 LYS 303 HB2 -0.04 0.07 0.08 -0.04 1.87 1.94 1dayA1 LYS 303 HB3 0.02 -0.10 0.14 -0.04 1.79 1.81 1dayA1 LYS 303 HG2 0.06 -0.03 -0.02 -0.04 1.46 1.43 1dayA1 LYS 303 HG3 0.03 0.04 -0.05 -0.04 1.46 1.44 1dayA1 LYS 303 HD2 0.18 0.08 -0.06 -0.04 1.69 1.84 1dayA1 LYS 303 HD3 0.16 -0.07 -0.01 -0.04 1.68 1.71 1dayA1 LYS 303 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1dayA1 LYS 303 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 1dayA1 LEU 304 H -0.36 0.50 -0.17 -0.55 8.37 7.79 1dayA1 LEU 304 HA -0.15 0.06 0.94 -0.75 4.35 4.44 1dayA1 LEU 304 HB2 -0.48 0.02 0.20 -0.04 1.64 1.34 1dayA1 LEU 304 HB3 -0.29 0.02 0.08 -0.04 1.64 1.41 1dayA1 LEU 304 HG -1.02 0.20 -0.06 -0.04 1.64 0.72 1dayA1 LEU 304 HD13 -0.71 -0.03 -0.10 -0.04 0.93 0.05 1dayA1 LEU 304 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 1dayA1 LEU 305 H -0.31 0.59 0.10 -0.55 8.37 8.20 1dayA1 LEU 305 HA -0.34 0.08 0.63 -0.75 4.35 3.97 1dayA1 LEU 305 HB2 -0.09 0.04 0.14 -0.04 1.64 1.68 1dayA1 LEU 305 HB3 -0.29 -0.04 0.01 -0.04 1.64 1.29 1dayA1 LEU 305 HG -0.59 -0.03 -0.03 -0.04 1.64 0.95 1dayA1 LEU 305 HD13 -0.41 0.01 -0.10 -0.04 0.93 0.39 1dayA1 LEU 305 HD23 -1.54 -0.01 -0.17 -0.04 0.89 -0.87 1dayA1 ARG 306 H 0.25 0.50 0.08 -0.55 8.46 8.74 1dayA1 ARG 306 HA 0.12 0.14 0.77 -0.75 4.34 4.61 1dayA1 ARG 306 HB2 0.13 0.07 -0.14 -0.04 1.90 1.91 1dayA1 ARG 306 HB3 0.11 -0.18 -0.09 -0.04 1.80 1.60 1dayA1 ARG 306 HG2 0.07 0.11 -0.44 -0.04 1.67 1.37 1dayA1 ARG 306 HG3 0.07 0.05 -0.30 -0.04 1.67 1.45 1dayA1 ARG 306 HD2 0.10 -0.12 -0.05 -0.04 3.22 3.11 1dayA1 ARG 306 HD3 0.11 0.01 -0.01 -0.04 3.22 3.29 1dayA1 TYR 307 H -0.01 0.17 0.06 -0.55 8.29 7.96 1dayA1 TYR 307 HA -0.33 0.06 0.25 -0.75 4.56 3.78 1dayA1 TYR 307 HB2 -0.27 -0.04 -0.02 -0.04 3.06 2.70 1dayA1 TYR 307 HB3 -1.14 -0.02 -0.16 -0.04 2.98 1.62 1dayA1 TYR 307 HD2 -0.15 -0.03 -0.11 -0.04 7.15 6.82 1dayA1 TYR 307 HE2 -0.02 0.04 -0.11 -0.04 6.85 6.72 1dayA1 ASP 308 H 0.06 0.07 -0.17 -0.55 8.40 7.81 1dayA1 ASP 308 HA 0.19 0.09 0.59 -0.75 4.63 4.75 1dayA1 ASP 308 HB2 0.21 0.05 0.07 -0.04 2.71 3.01 1dayA1 ASP 308 HB3 0.12 -0.03 0.09 -0.04 2.70 2.84 1dayA1 HIS 309 H 0.31 0.21 0.16 -0.55 8.41 8.55 1dayA1 HIS 309 HA 0.08 0.17 0.27 -0.75 4.63 4.40 1dayA1 HIS 309 HB2 0.04 -0.10 -0.03 -0.04 3.26 3.13 1dayA1 HIS 309 HB3 0.01 0.02 0.05 -0.04 3.20 3.24 1dayA1 HIS 309 HD2 0.03 -0.07 -0.19 -0.04 6.97 6.69 1dayA1 HIS 309 HE1 -0.90 0.09 -0.02 -0.04 7.75 6.87 1dayA1 GLN 310 H -0.39 0.03 -0.36 -0.55 8.47 7.21 1dayA1 GLN 310 HA -0.03 0.06 0.52 -0.75 4.36 4.15 1dayA1 GLN 310 HB2 -0.02 -0.05 0.03 -0.04 2.15 2.07 1dayA1 GLN 310 HB3 0.02 0.05 -0.05 -0.04 2.02 2.01 1dayA1 GLN 310 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 1dayA1 GLN 310 HG3 -0.10 -0.06 -0.03 -0.04 2.39 2.15 1dayA1 GLN 310 HE21 0.09 0.05 -0.01 -0.04 6.97 7.06 1dayA1 GLN 310 HE22 0.06 -0.02 -0.03 -0.04 7.69 7.67 1dayA1 GLU 311 H 0.04 0.22 -0.27 -0.55 8.60 8.06 1dayA1 GLU 311 HA 0.05 0.10 0.53 -0.75 4.29 4.21 1dayA1 GLU 311 HB2 0.08 0.07 -0.07 -0.04 2.09 2.13 1dayA1 GLU 311 HB3 0.06 0.01 -0.00 -0.04 1.99 2.02 1dayA1 GLU 311 HG2 0.06 0.03 -0.04 -0.04 2.34 2.34 1dayA1 GLU 311 HG3 0.07 -0.11 -0.06 -0.04 2.34 2.20 1dayA1 ARG 312 H 0.07 0.10 -0.30 -0.55 8.46 7.79 1dayA1 ARG 312 HA 0.05 0.24 0.55 -0.75 4.34 4.41 1dayA1 ARG 312 HB2 0.09 -0.06 0.07 -0.04 1.90 1.97 1dayA1 ARG 312 HB3 0.05 0.00 0.15 -0.04 1.80 1.97 1dayA1 ARG 312 HG2 0.12 0.25 0.06 -0.04 1.67 2.06 1dayA1 ARG 312 HG3 0.13 -0.02 -0.01 -0.04 1.67 1.74 1dayA1 ARG 312 HD2 0.18 -0.06 0.09 -0.04 3.22 3.39 1dayA1 ARG 312 HD3 0.24 -0.04 0.01 -0.04 3.22 3.38 1dayA1 LEU 313 H 0.02 0.46 0.27 -0.55 8.37 8.57 1dayA1 LEU 313 HA 0.05 0.02 0.46 -0.75 4.35 4.13 1dayA1 LEU 313 HB2 0.05 -0.03 -0.00 -0.04 1.64 1.62 1dayA1 LEU 313 HB3 0.10 -0.06 0.02 -0.04 1.64 1.67 1dayA1 LEU 313 HG 0.04 0.20 0.05 -0.04 1.64 1.88 1dayA1 LEU 313 HD13 0.22 -0.02 -0.08 -0.04 0.93 1.01 1dayA1 LEU 313 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 1dayA1 THR 314 H 0.04 0.07 0.17 -0.55 8.28 8.02 1dayA1 THR 314 HA 0.06 0.16 0.64 -0.75 4.39 4.49 1dayA1 THR 314 HB 0.00 -0.06 0.09 -0.04 4.32 4.32 1dayA1 THR 314 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 1dayA1 ALA 315 H 0.15 0.17 0.08 -0.55 8.40 8.25 1dayA1 ALA 315 HA 0.04 0.12 0.23 -0.75 4.34 3.98 1dayA1 ALA 315 HB3 0.04 0.05 0.01 -0.04 1.41 1.46 1dayA1 LEU 316 H 0.05 0.03 -0.16 -0.55 8.37 7.74 1dayA1 LEU 316 HA -0.02 0.14 0.38 -0.75 4.35 4.10 1dayA1 LEU 316 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 1dayA1 LEU 316 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.59 1dayA1 LEU 316 HG 0.07 0.03 0.01 -0.04 1.64 1.70 1dayA1 LEU 316 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1dayA1 LEU 316 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 1dayA1 GLU 317 H 0.02 -0.03 -0.25 -0.55 8.60 7.81 1dayA1 GLU 317 HA 0.04 0.08 0.28 -0.75 4.29 3.94 1dayA1 GLU 317 HB2 0.07 0.00 0.10 -0.04 2.09 2.22 1dayA1 GLU 317 HB3 0.08 0.05 -0.03 -0.04 1.99 2.05 1dayA1 GLU 317 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 1dayA1 GLU 317 HG3 0.02 -0.12 0.05 -0.04 2.34 2.25 1dayA1 ALA 318 H 0.08 0.52 -0.23 -0.55 8.40 8.22 1dayA1 ALA 318 HA 0.27 0.00 0.35 -0.75 4.34 4.22 1dayA1 ALA 318 HB3 0.24 0.02 -0.00 -0.04 1.41 1.62 1dayA1 MET 319 H -0.06 0.43 -0.30 -0.55 8.47 8.00 1dayA1 MET 319 HA -0.36 0.01 0.36 -0.75 4.52 3.77 1dayA1 MET 319 HB2 -0.11 0.10 -0.01 -0.04 2.15 2.09 1dayA1 MET 319 HB3 -0.24 -0.04 0.00 -0.04 2.03 1.72 1dayA1 MET 319 HG2 -0.64 -0.04 -0.01 -0.04 2.63 1.90 1dayA1 MET 319 HG3 -0.25 0.24 0.07 -0.04 2.56 2.59 1dayA1 MET 319 HE3 -0.71 0.02 -0.04 -0.04 2.10 1.33 1dayA1 THR 320 H 0.07 0.35 -0.42 -0.55 8.28 7.73 1dayA1 THR 320 HA 0.10 0.16 0.84 -0.75 4.39 4.73 1dayA1 THR 320 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 1dayA1 THR 320 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1dayA1 HIS 321 H 0.25 0.39 -0.26 -0.55 8.41 8.25 1dayA1 HIS 321 HA 0.05 0.07 0.43 -0.75 4.63 4.43 1dayA1 HIS 321 HB2 0.11 0.07 0.14 -0.04 3.26 3.53 1dayA1 HIS 321 HB3 -0.04 0.02 0.09 -0.04 3.20 3.23 1dayA1 HIS 321 HD2 0.13 0.06 -0.03 -0.04 6.97 7.08 1dayA1 HIS 321 HE1 0.01 -0.03 0.06 -0.04 7.75 7.75 1dayA1 PRO 322 HA -0.03 0.09 0.30 -0.51 4.44 4.29 1dayA1 PRO 322 HB2 -0.09 -0.03 0.03 -0.04 2.28 2.15 1dayA1 PRO 322 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 1dayA1 PRO 322 HG2 -0.24 0.03 0.08 -0.04 2.03 1.86 1dayA1 PRO 322 HG3 -0.13 0.09 0.10 -0.04 2.03 2.05 1dayA1 PRO 322 HD2 -1.33 0.06 0.18 -0.04 3.68 2.55 1dayA1 PRO 322 HD3 -0.31 0.22 0.24 -0.04 3.65 3.77 1dayA1 TYR 323 H 0.70 0.13 -0.37 -0.55 8.29 8.19 1dayA1 TYR 323 HA -0.14 -0.03 0.29 -0.75 4.56 3.93 1dayA1 TYR 323 HB2 -0.23 0.00 -0.09 -0.04 3.06 2.70 1dayA1 TYR 323 HB3 -0.93 0.08 -0.04 -0.04 2.98 2.05 1dayA1 TYR 323 HD2 -1.33 -0.05 -0.14 -0.04 7.15 5.59 1dayA1 TYR 323 HE2 -0.23 0.02 -0.06 -0.04 6.85 6.54 1dayA1 PHE 324 H -0.07 0.57 -0.30 -0.55 8.34 7.98 1dayA1 PHE 324 HA -0.36 0.04 0.56 -0.75 4.62 4.10 1dayA1 PHE 324 HB2 -0.08 0.29 -0.01 -0.04 3.15 3.31 1dayA1 PHE 324 HB3 -0.30 -0.08 0.13 -0.04 3.06 2.76 1dayA1 PHE 324 HD2 -0.22 0.09 0.01 -0.04 7.28 7.12 1dayA1 PHE 324 HE2 -0.77 0.03 -0.05 -0.04 7.38 6.55 1dayA1 PHE 324 HZ -0.56 -0.04 -0.15 -0.04 7.32 6.54 1dayA1 GLN 325 H -0.06 0.65 -0.26 -0.55 8.47 8.25 1dayA1 GLN 325 HA -0.03 0.07 0.24 -0.75 4.36 3.89 1dayA1 GLN 325 HB2 -0.03 -0.01 0.07 -0.04 2.15 2.14 1dayA1 GLN 325 HB3 -0.03 0.20 0.19 -0.04 2.02 2.34 1dayA1 GLN 325 HG2 -0.05 -0.07 0.05 -0.04 2.40 2.29 1dayA1 GLN 325 HG3 -0.03 -0.02 -0.18 -0.04 2.39 2.11 1dayA1 GLN 325 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.89 1dayA1 GLN 325 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1dayA1 GLN 326 H -0.06 0.18 -0.13 -0.55 8.47 7.92 1dayA1 GLN 326 HA -0.01 0.06 0.48 -0.75 4.36 4.14 1dayA1 GLN 326 HB2 -0.01 0.02 0.09 -0.04 2.15 2.20 1dayA1 GLN 326 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1dayA1 GLN 326 HG2 0.21 0.03 -0.18 -0.04 2.40 2.42 1dayA1 GLN 326 HG3 -0.03 0.01 0.06 -0.04 2.39 2.39 1dayA1 GLN 326 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 1dayA1 GLN 326 HE22 0.08 0.01 0.01 -0.04 7.69 7.75 1dayA1 VAL 327 H -0.08 0.21 -0.28 -0.55 8.24 7.55 1dayA1 VAL 327 HA 0.08 0.03 0.30 -0.75 4.13 3.79 1dayA1 VAL 327 HB -0.42 0.20 0.10 -0.04 2.12 1.96 1dayA1 VAL 327 HG13 -0.46 0.01 -0.16 -0.04 0.97 0.32 1dayA1 VAL 327 HG23 -0.33 -0.00 -0.15 -0.04 0.95 0.43 1dayA1 ARG 328 H -0.24 0.54 -0.04 -0.55 8.46 8.17 1dayA1 ARG 328 HA -0.21 0.06 0.59 -0.75 4.34 4.03 1dayA1 ARG 328 HB2 -0.07 0.08 0.11 -0.04 1.90 1.98 1dayA1 ARG 328 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.69 1dayA1 ARG 328 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 1dayA1 ARG 328 HG3 -0.17 0.09 -0.02 -0.04 1.67 1.52 1dayA1 ARG 328 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.13 1dayA1 ARG 328 HD3 0.11 0.16 0.02 -0.04 3.22 3.47 1dayA1 ALA 329 H -0.05 0.59 -0.09 -0.55 8.40 8.31 1dayA1 ALA 329 HA -0.02 0.00 0.29 -0.75 4.34 3.86 1dayA1 ALA 329 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1dayA1 ALA 330 H -0.01 0.47 -0.24 -0.55 8.40 8.07 1dayA1 ALA 330 HA -0.02 0.04 0.49 -0.75 4.34 4.10 1dayA1 ALA 330 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 1dayA1 GLU 331 H -0.02 0.42 -0.27 -0.55 8.60 8.18 1dayA1 GLU 331 HA 0.03 0.04 0.44 -0.75 4.29 4.04 1dayA1 GLU 331 HB2 -0.02 0.14 0.22 -0.04 2.09 2.39 1dayA1 GLU 331 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1dayA1 GLU 331 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 1dayA1 GLU 331 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 1dayA1 ASN 332 H -0.01 0.36 -0.22 -0.55 8.53 8.11 1dayA1 ASN 332 HA 0.00 0.04 0.46 -0.75 4.76 4.51 1dayA1 ASN 332 HB2 -0.01 0.10 0.07 -0.04 2.88 3.00 1dayA1 ASN 332 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.76 1dayA1 ASN 332 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.87 1dayA1 ASN 332 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1dayA1 SER 333 H -0.01 0.28 -0.82 -0.55 8.46 7.37 1dayA1 SER 333 HA -0.01 0.14 0.14 -0.75 4.49 4.01 1dayA1 SER 333 HB2 -0.01 0.25 0.45 -0.04 3.95 4.60 1dayA1 SER 333 HB3 -0.01 -0.11 0.10 -0.04 3.93 3.87