============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 5 1.000 34.996 62.890 52.169 -99.200 -91.000 PHE 17 1.000 36.530 42.381 38.648 -99.200 -91.000 TYR 23 0.840 27.593 39.566 29.030 -99.200 -91.000 TYR 39 0.840 35.969 26.148 32.125 -99.200 -91.000 TRP 47 1.040 32.111 22.535 34.859 -99.200 -91.000 TRP6 47 1.020 34.276 21.632 35.175 -99.200 -91.000 HIS 60 0.900 28.788 23.279 54.639 -99.200 -91.000 TYR 65 0.840 31.122 24.323 58.134 -99.200 -91.000 HIS 67 0.900 30.326 29.497 59.577 -99.200 -91.000 TYR 69 0.840 38.119 36.331 64.747 -99.200 -91.000 PHE 87 1.000 58.294 27.554 46.495 -99.200 -91.000 HIS 112 0.900 48.170 45.515 49.884 -99.200 -91.000 PHE 117 1.000 59.297 42.371 53.124 -99.200 -91.000 PHE 118 1.000 59.827 43.848 47.256 -99.200 -91.000 PHE 121 1.000 60.646 45.990 56.402 -99.200 -91.000 PHE 122 1.000 64.129 45.636 51.369 -99.200 -91.000 TYR 128 0.840 62.598 47.692 35.122 -99.200 -91.000 TRP 134 1.040 45.415 41.416 36.024 -99.200 -91.000 TRP6 134 1.020 45.696 41.230 38.366 -99.200 -91.000 HIS 137 0.900 50.771 42.230 36.867 -99.200 -91.000 PHE 141 1.000 53.745 45.452 42.044 -99.200 -91.000 TYR 151 0.840 59.259 42.412 31.693 -99.200 -91.000 TYR 153 0.840 56.047 38.685 27.765 -99.200 -91.000 TRP 154 1.040 52.037 41.471 21.531 -99.200 -91.000 TRP6 154 1.020 51.355 39.301 20.887 -99.200 -91.000 PHE 166 1.000 61.573 39.307 29.643 -99.200 -91.000 PHE 179 1.000 63.364 43.073 35.429 -99.200 -91.000 HIS 182 0.900 52.171 38.145 33.531 -99.200 -91.000 HIS 186 0.900 52.141 38.108 29.427 -99.200 -91.000 TRP 198 1.040 59.890 30.855 31.234 -99.200 -91.000 TRP6 198 1.020 59.691 32.864 32.466 -99.200 -91.000 HIS 210 0.900 67.807 43.228 37.706 -99.200 -91.000 PHE 214 1.000 59.507 33.139 38.778 -99.200 -91.000 TYR 218 0.840 45.397 32.804 34.228 -99.200 -91.000 PHE 221 1.000 42.578 27.263 33.703 -99.200 -91.000 TYR 231 0.840 61.676 25.108 32.720 -99.200 -91.000 PHE 247 1.000 59.720 39.046 47.669 -99.200 -91.000 PHE 252 1.000 45.709 27.096 45.568 -99.200 -91.000 TYR 259 0.840 36.978 31.899 38.636 -99.200 -91.000 PHE 266 1.000 54.914 37.033 50.093 -99.200 -91.000 HIS 267 0.900 53.689 29.611 48.632 -99.200 -91.000 TYR 301 0.840 32.665 27.086 52.569 -99.200 -91.000 TRP 319 1.040 42.603 21.168 41.278 -99.200 -91.000 TRP6 319 1.020 44.801 21.717 41.983 -99.200 -91.000 HIS 320 0.900 46.741 16.429 40.032 -99.200 -91.000 HIS 335 0.900 43.256 23.594 16.726 -99.200 -91.000 HIS 340 0.900 33.084 28.023 12.898 -99.200 -91.000 TRP 350 1.040 42.220 35.927 11.340 -99.200 -91.000 TRP6 350 1.020 41.888 37.755 12.803 -99.200 -91.000 HIS 352 0.900 46.422 36.068 15.684 -99.200 -91.000 PHE 360 1.000 42.605 36.107 29.930 -99.200 -91.000 PHE 362 1.000 47.231 41.685 23.556 -99.200 -91.000 HIS 377 0.900 28.909 42.467 14.310 -99.200 -91.000 TYR 380 0.840 29.151 43.634 25.940 -99.200 -91.000 TYR 399 0.840 26.427 36.731 17.053 -99.200 -91.000 PHE 410 1.000 32.246 49.729 9.201 -99.200 -91.000 TYR 411 0.840 36.014 50.107 12.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yaaA1 SER 2 HA -0.08 -0.02 0.14 -0.75 4.49 3.78 1yaaA1 SER 2 HB2 -0.06 0.01 -0.02 -0.04 3.95 3.84 1yaaA1 SER 2 HB3 -0.08 0.01 0.08 -0.04 3.93 3.90 1yaaA1 ALA 3 H -0.06 0.25 0.11 -0.55 8.40 8.16 1yaaA1 ALA 3 HA -0.09 0.14 0.62 -0.75 4.34 4.26 1yaaA1 ALA 3 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 1yaaA1 THR 4 H -0.07 0.15 -0.13 -0.55 8.28 7.68 1yaaA1 THR 4 HA -0.05 0.23 0.84 -0.75 4.39 4.65 1yaaA1 THR 4 HB -0.01 0.01 0.16 -0.04 4.32 4.43 1yaaA1 THR 4 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1yaaA1 LEU 5 H -0.20 0.31 -0.46 -0.55 8.37 7.47 1yaaA1 LEU 5 HA -0.06 0.09 0.32 -0.75 4.35 3.94 1yaaA1 LEU 5 HB2 -0.61 0.05 0.03 -0.04 1.64 1.07 1yaaA1 LEU 5 HB3 -0.26 0.02 -0.05 -0.04 1.64 1.31 1yaaA1 LEU 5 HG -0.16 0.02 0.01 -0.04 1.64 1.47 1yaaA1 LEU 5 HD13 -0.16 0.01 0.02 -0.04 0.93 0.75 1yaaA1 LEU 5 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 1yaaA1 PHE 6 H -0.14 0.14 -0.23 -0.55 8.34 7.56 1yaaA1 PHE 6 HA -0.01 0.19 0.81 -0.75 4.62 4.86 1yaaA1 PHE 6 HB2 -0.01 0.04 0.03 -0.04 3.15 3.17 1yaaA1 PHE 6 HB3 -0.01 0.03 0.17 -0.04 3.06 3.21 1yaaA1 PHE 6 HD2 -0.01 0.07 -0.18 -0.04 7.28 7.13 1yaaA1 PHE 6 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1yaaA1 PHE 6 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1yaaA1 ASN 7 H 0.06 0.37 -0.44 -0.55 8.53 7.98 1yaaA1 ASN 7 HA 0.06 0.12 0.45 -0.75 4.76 4.63 1yaaA1 ASN 7 HB2 0.02 0.13 0.07 -0.04 2.88 3.06 1yaaA1 ASN 7 HB3 0.02 -0.01 0.16 -0.04 2.79 2.92 1yaaA1 ASN 7 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 1yaaA1 ASN 7 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1yaaA1 ASN 8 H 0.08 0.02 -0.66 -0.55 8.53 7.42 1yaaA1 ASN 8 HA 0.02 0.18 0.71 -0.75 4.76 4.92 1yaaA1 ASN 8 HB2 0.02 -0.02 0.10 -0.04 2.88 2.93 1yaaA1 ASN 8 HB3 0.02 0.02 -0.19 -0.04 2.79 2.59 1yaaA1 ASN 8 HD21 0.04 0.02 -0.07 -0.04 7.03 6.97 1yaaA1 ASN 8 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.63 1yaaA1 ILE 9 H 0.06 0.21 -0.08 -0.55 8.25 7.89 1yaaA1 ILE 9 HA 0.01 0.04 0.69 -0.75 4.18 4.17 1yaaA1 ILE 9 HB -0.02 0.06 0.17 -0.04 1.89 2.06 1yaaA1 ILE 9 HG12 0.02 0.02 0.01 -0.04 1.49 1.51 1yaaA1 ILE 9 HG13 0.11 -0.10 0.07 -0.04 1.21 1.25 1yaaA1 ILE 9 HG23 -0.08 0.04 -0.05 -0.04 0.93 0.80 1yaaA1 ILE 9 HD13 -0.13 0.00 0.03 -0.04 0.88 0.74 1yaaA1 GLU 10 H -0.01 0.08 0.17 -0.55 8.60 8.30 1yaaA1 GLU 10 HA -0.01 0.05 0.32 -0.75 4.29 3.90 1yaaA1 GLU 10 HB2 -0.02 -0.02 -0.11 -0.04 2.09 1.90 1yaaA1 GLU 10 HB3 -0.01 0.01 0.07 -0.04 1.99 2.01 1yaaA1 GLU 10 HG2 -0.01 0.00 0.04 -0.04 2.34 2.32 1yaaA1 GLU 10 HG3 -0.01 0.09 0.10 -0.04 2.34 2.48 1yaaA1 LEU 11 H -0.01 0.14 0.13 -0.55 8.37 8.08 1yaaA1 LEU 11 HA -0.02 0.14 0.82 -0.75 4.35 4.53 1yaaA1 LEU 11 HB2 -0.01 0.05 0.03 -0.04 1.64 1.67 1yaaA1 LEU 11 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.68 1yaaA1 LEU 11 HG -0.01 0.01 -0.43 -0.04 1.64 1.17 1yaaA1 LEU 11 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 1yaaA1 LEU 11 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1yaaA1 LEU 12 H -0.03 0.16 0.10 -0.55 8.37 8.06 1yaaA1 LEU 12 HA -0.02 0.18 0.79 -0.75 4.35 4.54 1yaaA1 LEU 12 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 1yaaA1 LEU 12 HB3 -0.03 0.08 -0.03 -0.04 1.64 1.62 1yaaA1 LEU 12 HG -0.03 0.01 -0.02 -0.04 1.64 1.56 1yaaA1 LEU 12 HD13 -0.03 0.04 -0.34 -0.04 0.93 0.56 1yaaA1 LEU 12 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1yaaA1 PRO 13 HA -0.00 0.11 0.53 -0.51 4.44 4.56 1yaaA1 PRO 13 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 1yaaA1 PRO 13 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1yaaA1 PRO 13 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.04 1yaaA1 PRO 13 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 1yaaA1 PRO 13 HD2 -0.02 0.05 0.23 -0.04 3.68 3.91 1yaaA1 PRO 13 HD3 -0.01 0.20 0.18 -0.04 3.65 3.97 1yaaA1 PRO 14 HA 0.00 0.05 0.35 -0.51 4.44 4.34 1yaaA1 PRO 14 HB2 0.03 0.01 -0.06 -0.04 2.28 2.22 1yaaA1 PRO 14 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 1yaaA1 PRO 14 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 1yaaA1 PRO 14 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 1yaaA1 PRO 14 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1yaaA1 PRO 14 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1yaaA1 ASP 15 H 0.03 0.10 0.09 -0.55 8.40 8.07 1yaaA1 ASP 15 HA -0.00 0.17 0.44 -0.75 4.63 4.48 1yaaA1 ASP 15 HB2 -0.01 0.19 0.13 -0.04 2.71 2.98 1yaaA1 ASP 15 HB3 0.16 -0.20 0.11 -0.04 2.70 2.73 1yaaA1 ALA 16 H 0.01 0.21 0.18 -0.55 8.40 8.25 1yaaA1 ALA 16 HA 0.03 0.20 0.38 -0.75 4.34 4.19 1yaaA1 ALA 16 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1yaaA1 LEU 17 H 0.13 -0.04 -0.38 -0.55 8.37 7.53 1yaaA1 LEU 17 HA 0.06 0.28 0.86 -0.75 4.35 4.79 1yaaA1 LEU 17 HB2 0.29 -0.05 0.07 -0.04 1.64 1.91 1yaaA1 LEU 17 HB3 0.06 0.03 -0.07 -0.04 1.64 1.62 1yaaA1 LEU 17 HG 0.23 -0.00 -0.03 -0.04 1.64 1.80 1yaaA1 LEU 17 HD13 0.04 0.05 -0.12 -0.04 0.93 0.85 1yaaA1 LEU 17 HD23 0.06 -0.05 -0.08 -0.04 0.89 0.78 1yaaA1 PHE 18 H 0.48 0.08 0.03 -0.55 8.34 8.37 1yaaA1 PHE 18 HA 0.04 0.09 0.45 -0.75 4.62 4.46 1yaaA1 PHE 18 HB2 0.02 -0.03 0.09 -0.04 3.15 3.20 1yaaA1 PHE 18 HB3 0.03 0.11 0.09 -0.04 3.06 3.26 1yaaA1 PHE 18 HD2 0.05 -0.05 0.03 -0.04 7.28 7.28 1yaaA1 PHE 18 HE2 0.12 0.01 -0.03 -0.04 7.38 7.44 1yaaA1 PHE 18 HZ 0.13 -0.00 -0.04 -0.04 7.32 7.37 1yaaA1 GLY 19 H 0.13 0.20 -0.64 -0.55 8.43 7.58 1yaaA1 GLY 19 HA2 0.09 0.09 0.51 -0.51 4.01 4.19 1yaaA1 GLY 19 HA3 0.08 0.24 0.17 -0.51 4.01 3.99 1yaaA1 ILE 20 H 0.07 0.25 -0.28 -0.55 8.25 7.73 1yaaA1 ILE 20 HA 0.14 0.11 0.34 -0.75 4.18 4.01 1yaaA1 ILE 20 HB 0.02 0.01 0.06 -0.04 1.89 1.94 1yaaA1 ILE 20 HG12 0.10 0.06 0.01 -0.04 1.49 1.61 1yaaA1 ILE 20 HG13 0.07 -0.00 0.05 -0.04 1.21 1.28 1yaaA1 ILE 20 HG23 0.14 0.01 -0.15 -0.04 0.93 0.88 1yaaA1 ILE 20 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.81 1yaaA1 LYS 21 H 0.01 0.16 -0.35 -0.55 8.42 7.69 1yaaA1 LYS 21 HA 0.01 0.07 0.33 -0.75 4.32 3.97 1yaaA1 LYS 21 HB2 -0.11 -0.11 0.08 -0.04 1.87 1.69 1yaaA1 LYS 21 HB3 0.01 0.18 0.07 -0.04 1.79 2.01 1yaaA1 LYS 21 HG2 0.02 0.07 -0.12 -0.04 1.46 1.39 1yaaA1 LYS 21 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1yaaA1 LYS 21 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 1yaaA1 LYS 21 HD3 -0.17 -0.08 -0.01 -0.04 1.68 1.37 1yaaA1 LYS 21 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.92 1yaaA1 LYS 21 HE3 0.09 0.07 -0.02 -0.04 2.99 3.09 1yaaA1 GLN 22 H 0.06 0.22 -0.40 -0.55 8.47 7.80 1yaaA1 GLN 22 HA 0.03 0.08 0.47 -0.75 4.36 4.18 1yaaA1 GLN 22 HB2 0.06 0.09 0.20 -0.04 2.15 2.46 1yaaA1 GLN 22 HB3 0.04 0.02 0.02 -0.04 2.02 2.05 1yaaA1 GLN 22 HG2 0.06 -0.01 0.03 -0.04 2.40 2.44 1yaaA1 GLN 22 HG3 0.09 0.18 0.14 -0.04 2.39 2.76 1yaaA1 GLN 22 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 1yaaA1 GLN 22 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 1yaaA1 ARG 23 H 0.07 0.56 0.03 -0.55 8.46 8.57 1yaaA1 ARG 23 HA 0.06 0.04 0.29 -0.75 4.34 3.98 1yaaA1 ARG 23 HB2 0.20 0.01 0.04 -0.04 1.90 2.11 1yaaA1 ARG 23 HB3 0.21 0.01 -0.01 -0.04 1.80 1.97 1yaaA1 ARG 23 HG2 0.08 -0.01 0.01 -0.04 1.67 1.70 1yaaA1 ARG 23 HG3 0.08 0.16 0.08 -0.04 1.67 1.96 1yaaA1 ARG 23 HD2 0.10 0.02 -0.04 -0.04 3.22 3.26 1yaaA1 ARG 23 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 1yaaA1 TYR 24 H -0.01 0.41 -0.45 -0.55 8.29 7.69 1yaaA1 TYR 24 HA -0.93 0.05 0.46 -0.75 4.56 3.40 1yaaA1 TYR 24 HB2 -0.94 -0.09 0.02 -0.04 3.06 2.00 1yaaA1 TYR 24 HB3 -0.31 0.04 0.09 -0.04 2.98 2.76 1yaaA1 TYR 24 HD2 -0.54 0.00 -0.09 -0.04 7.15 6.48 1yaaA1 TYR 24 HE2 -0.08 0.00 -0.23 -0.04 6.85 6.51 1yaaA1 GLY 25 H -0.05 0.34 -0.20 -0.55 8.43 7.98 1yaaA1 GLY 25 HA2 -0.30 0.04 0.45 -0.51 4.01 3.69 1yaaA1 GLY 25 HA3 -0.09 -0.00 0.37 -0.51 4.01 3.78 1yaaA1 GLN 26 H -0.07 0.45 -0.25 -0.55 8.47 8.06 1yaaA1 GLN 26 HA -0.05 0.07 0.48 -0.75 4.36 4.11 1yaaA1 GLN 26 HB2 0.00 0.03 0.02 -0.04 2.15 2.16 1yaaA1 GLN 26 HB3 -0.01 -0.07 0.14 -0.04 2.02 2.04 1yaaA1 GLN 26 HG2 -0.01 0.24 -0.01 -0.04 2.40 2.58 1yaaA1 GLN 26 HG3 0.01 -0.10 -0.08 -0.04 2.39 2.18 1yaaA1 GLN 26 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1yaaA1 GLN 26 HE22 -0.02 -0.00 -0.19 -0.04 7.69 7.44 1yaaA1 ASP 27 H -0.18 0.37 -0.91 -0.55 8.40 7.13 1yaaA1 ASP 27 HA -0.01 0.02 0.86 -0.75 4.63 4.76 1yaaA1 ASP 27 HB2 0.02 0.11 0.07 -0.04 2.71 2.87 1yaaA1 ASP 27 HB3 -0.19 0.20 0.13 -0.04 2.70 2.79 1yaaA1 GLN 28 H -0.02 0.10 0.13 -0.55 8.47 8.13 1yaaA1 GLN 28 HA -0.05 0.20 0.57 -0.75 4.36 4.32 1yaaA1 GLN 28 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 1yaaA1 GLN 28 HB3 -0.02 -0.03 -0.05 -0.04 2.02 1.88 1yaaA1 GLN 28 HG2 -0.03 -0.00 0.06 -0.04 2.40 2.39 1yaaA1 GLN 28 HG3 -0.03 0.03 -0.02 -0.04 2.39 2.33 1yaaA1 GLN 28 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1yaaA1 GLN 28 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1yaaA1 ARG 29 H -0.00 0.02 -0.09 -0.55 8.46 7.83 1yaaA1 ARG 29 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1yaaA1 ARG 29 HB2 0.05 0.06 -0.01 -0.04 1.90 1.95 1yaaA1 ARG 29 HB3 0.02 -0.04 -0.10 -0.04 1.80 1.64 1yaaA1 ARG 29 HG2 0.01 -0.01 0.01 -0.04 1.67 1.65 1yaaA1 ARG 29 HG3 0.02 -0.07 0.05 -0.04 1.67 1.62 1yaaA1 ARG 29 HD2 0.05 0.07 -0.09 -0.04 3.22 3.20 1yaaA1 ARG 29 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1yaaA1 ALA 30 H -0.02 0.08 0.19 -0.55 8.40 8.11 1yaaA1 ALA 30 HA -0.04 0.19 0.59 -0.75 4.34 4.33 1yaaA1 ALA 30 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 1yaaA1 THR 31 H -0.03 0.01 -0.27 -0.55 8.28 7.44 1yaaA1 THR 31 HA -0.15 0.21 0.83 -0.75 4.39 4.53 1yaaA1 THR 31 HB -0.13 -0.05 0.00 -0.04 4.32 4.11 1yaaA1 THR 31 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1yaaA1 LYS 32 H -0.00 0.29 -0.34 -0.55 8.42 7.81 1yaaA1 LYS 32 HA 0.17 0.40 1.06 -0.75 4.32 5.19 1yaaA1 LYS 32 HB2 0.36 -0.01 0.02 -0.04 1.87 2.20 1yaaA1 LYS 32 HB3 0.14 -0.09 -0.08 -0.04 1.79 1.72 1yaaA1 LYS 32 HG2 -0.01 0.10 -0.02 -0.04 1.46 1.49 1yaaA1 LYS 32 HG3 0.15 -0.10 -0.07 -0.04 1.46 1.41 1yaaA1 LYS 32 HD2 -0.49 -0.06 -0.04 -0.04 1.69 1.06 1yaaA1 LYS 32 HD3 -0.15 0.01 -0.08 -0.04 1.68 1.41 1yaaA1 LYS 32 HE2 -0.20 0.01 -0.01 -0.04 2.99 2.75 1yaaA1 LYS 32 HE3 -0.53 -0.15 -0.04 -0.04 2.99 2.24 1yaaA1 VAL 33 H 0.25 0.59 0.38 -0.55 8.24 8.91 1yaaA1 VAL 33 HA 0.08 0.18 0.91 -0.75 4.13 4.54 1yaaA1 VAL 33 HB 0.14 -0.06 0.07 -0.04 2.12 2.23 1yaaA1 VAL 33 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.76 1yaaA1 VAL 33 HG23 0.10 0.02 -0.19 -0.04 0.95 0.84 1yaaA1 ASP 34 H -0.11 0.29 0.13 -0.55 8.40 8.16 1yaaA1 ASP 34 HA -0.28 0.10 1.06 -0.75 4.63 4.76 1yaaA1 ASP 34 HB2 -1.83 0.10 -0.05 -0.04 2.71 0.89 1yaaA1 ASP 34 HB3 -0.47 0.07 0.18 -0.04 2.70 2.44 1yaaA1 LEU 35 H -0.03 0.61 0.20 -0.55 8.37 8.61 1yaaA1 LEU 35 HA -0.02 0.19 0.86 -0.75 4.35 4.63 1yaaA1 LEU 35 HB2 0.03 0.15 0.16 -0.04 1.64 1.94 1yaaA1 LEU 35 HB3 0.03 -0.17 0.18 -0.04 1.64 1.65 1yaaA1 LEU 35 HG 0.01 -0.03 -0.38 -0.04 1.64 1.20 1yaaA1 LEU 35 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1yaaA1 LEU 35 HD23 -0.01 0.09 -0.33 -0.04 0.89 0.59 1yaaA1 GLY 36 H -0.10 0.09 -0.27 -0.55 8.43 7.61 1yaaA1 GLY 36 HA2 0.03 0.09 0.44 -0.51 4.01 4.06 1yaaA1 GLY 36 HA3 -0.03 -0.05 0.24 -0.51 4.01 3.66 1yaaA1 ILE 37 H -0.08 0.10 0.03 -0.55 8.25 7.76 1yaaA1 ILE 37 HA 0.03 -0.03 0.38 -0.75 4.18 3.82 1yaaA1 ILE 37 HB -0.16 0.07 0.04 -0.04 1.89 1.80 1yaaA1 ILE 37 HG12 -0.24 -0.09 -0.12 -0.04 1.49 1.00 1yaaA1 ILE 37 HG13 -0.19 0.07 -0.08 -0.04 1.21 0.97 1yaaA1 ILE 37 HG23 -0.11 -0.02 -0.25 -0.04 0.93 0.51 1yaaA1 ILE 37 HD13 -0.83 -0.00 -0.10 -0.04 0.88 -0.10 1yaaA1 GLY 38 H 0.28 0.05 0.04 -0.55 8.43 8.25 1yaaA1 GLY 38 HA2 0.10 0.19 0.43 -0.51 4.01 4.23 1yaaA1 GLY 38 HA3 0.30 -0.05 0.33 -0.51 4.01 4.07 1yaaA1 ALA 39 H -0.02 0.61 -0.22 -0.55 8.40 8.23 1yaaA1 ALA 39 HA 0.02 0.03 0.78 -0.75 4.34 4.42 1yaaA1 ALA 39 HB3 -0.31 0.01 -0.06 -0.04 1.41 1.01 1yaaA1 TYR 40 H 0.42 0.05 0.08 -0.55 8.29 8.29 1yaaA1 TYR 40 HA 0.05 0.03 0.36 -0.75 4.56 4.26 1yaaA1 TYR 40 HB2 0.29 -0.04 0.09 -0.04 3.06 3.35 1yaaA1 TYR 40 HB3 0.36 -0.03 0.09 -0.04 2.98 3.36 1yaaA1 TYR 40 HD2 0.28 -0.06 -0.10 -0.04 7.15 7.23 1yaaA1 TYR 40 HE2 -0.26 -0.00 -0.05 -0.04 6.85 6.50 1yaaA1 ARG 41 H -0.76 0.28 0.20 -0.55 8.46 7.63 1yaaA1 ARG 41 HA -0.15 0.17 0.64 -0.75 4.34 4.25 1yaaA1 ARG 41 HB2 -0.22 0.23 -0.07 -0.04 1.90 1.80 1yaaA1 ARG 41 HB3 -0.14 -0.10 -0.21 -0.04 1.80 1.32 1yaaA1 ARG 41 HG2 -0.11 0.05 -0.49 -0.04 1.67 1.08 1yaaA1 ARG 41 HG3 -0.09 0.04 -0.17 -0.04 1.67 1.41 1yaaA1 ARG 41 HD2 -0.03 0.10 -0.54 -0.04 3.22 2.70 1yaaA1 ARG 41 HD3 -0.03 0.05 -0.30 -0.04 3.22 2.90 1yaaA1 ASP 42 H -0.10 0.46 0.10 -0.55 8.40 8.31 1yaaA1 ASP 42 HA -0.40 0.19 0.66 -0.75 4.63 4.34 1yaaA1 ASP 42 HB2 -0.22 -0.12 0.22 -0.04 2.71 2.55 1yaaA1 ASP 42 HB3 -0.24 0.06 0.05 -0.04 2.70 2.54 1yaaA1 ASP 43 H -0.12 0.14 0.18 -0.55 8.40 8.05 1yaaA1 ASP 43 HA -0.08 0.17 0.50 -0.75 4.63 4.47 1yaaA1 ASP 43 HB2 -0.06 0.05 0.18 -0.04 2.71 2.83 1yaaA1 ASP 43 HB3 -0.04 0.00 0.14 -0.04 2.70 2.76 1yaaA1 ASN 44 H -0.03 0.01 -0.23 -0.55 8.53 7.74 1yaaA1 ASN 44 HA -0.01 0.18 0.68 -0.75 4.76 4.86 1yaaA1 ASN 44 HB2 0.02 -0.04 -0.00 -0.04 2.88 2.82 1yaaA1 ASN 44 HB3 0.01 0.08 0.12 -0.04 2.79 2.97 1yaaA1 ASN 44 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 1yaaA1 ASN 44 HD22 0.05 -0.02 0.02 -0.04 7.74 7.74 1yaaA1 GLY 45 H -0.06 0.33 -0.53 -0.55 8.43 7.62 1yaaA1 GLY 45 HA2 -0.07 0.16 0.17 -0.51 4.01 3.76 1yaaA1 GLY 45 HA3 -0.03 0.12 0.42 -0.51 4.01 4.02 1yaaA1 LYS 46 H 0.00 -0.13 -0.22 -0.55 8.42 7.52 1yaaA1 LYS 46 HA 0.03 0.29 0.83 -0.75 4.32 4.71 1yaaA1 LYS 46 HB2 0.08 -0.11 -0.02 -0.04 1.87 1.78 1yaaA1 LYS 46 HB3 0.07 0.08 0.08 -0.04 1.79 1.97 1yaaA1 LYS 46 HG2 0.03 0.07 -0.10 -0.04 1.46 1.43 1yaaA1 LYS 46 HG3 0.02 0.06 -0.34 -0.04 1.46 1.16 1yaaA1 LYS 46 HD2 0.06 -0.10 -0.04 -0.04 1.69 1.57 1yaaA1 LYS 46 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1yaaA1 LYS 46 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 1yaaA1 LYS 46 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1yaaA1 PRO 47 HA 0.12 0.18 0.47 -0.51 4.44 4.70 1yaaA1 PRO 47 HB2 0.09 -0.02 0.03 -0.04 2.28 2.34 1yaaA1 PRO 47 HB3 0.08 -0.00 0.06 -0.04 2.02 2.12 1yaaA1 PRO 47 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 1yaaA1 PRO 47 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 1yaaA1 PRO 47 HD2 0.06 0.08 0.20 -0.04 3.68 3.97 1yaaA1 PRO 47 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 1yaaA1 TRP 48 H 0.41 0.21 0.06 -0.55 7.97 8.10 1yaaA1 TRP 48 HA 0.12 0.19 0.92 -0.75 4.62 5.09 1yaaA1 TRP 48 HB2 0.19 0.02 -0.16 -0.04 3.23 3.24 1yaaA1 TRP 48 HB3 0.46 -0.02 0.03 -0.04 3.23 3.66 1yaaA1 TRP 48 HD1 0.10 0.03 -0.01 -0.04 7.22 7.30 1yaaA1 TRP 48 HE1 0.09 -0.00 -0.02 -0.04 10.20 10.22 1yaaA1 TRP 48 HE3 0.11 -0.01 -0.07 -0.04 7.59 7.58 1yaaA1 TRP 48 HZ2 0.06 0.00 0.00 -0.04 7.44 7.46 1yaaA1 TRP 48 HZ3 -0.07 0.03 -0.02 -0.04 7.13 7.04 1yaaA1 TRP 48 HH2 0.01 -0.03 0.07 -0.04 7.19 7.20 1yaaA1 VAL 49 H -0.07 0.20 -0.03 -0.55 8.24 7.79 1yaaA1 VAL 49 HA -0.04 0.07 0.49 -0.75 4.13 3.89 1yaaA1 VAL 49 HB -0.14 0.00 0.07 -0.04 2.12 2.01 1yaaA1 VAL 49 HG13 -0.08 0.02 -0.14 -0.04 0.97 0.73 1yaaA1 VAL 49 HG23 0.02 0.02 -0.03 -0.04 0.95 0.91 1yaaA1 LEU 50 H -0.17 0.17 0.17 -0.55 8.37 7.99 1yaaA1 LEU 50 HA -1.07 0.17 0.33 -0.75 4.35 3.02 1yaaA1 LEU 50 HB2 -0.06 0.02 0.15 -0.04 1.64 1.70 1yaaA1 LEU 50 HB3 -0.05 -0.19 0.04 -0.04 1.64 1.39 1yaaA1 LEU 50 HG 0.11 0.05 0.01 -0.04 1.64 1.77 1yaaA1 LEU 50 HD13 0.15 0.08 -0.11 -0.04 0.93 1.01 1yaaA1 LEU 50 HD23 0.31 0.02 0.01 -0.04 0.89 1.19 1yaaA1 PRO 51 HA -0.16 0.12 0.43 -0.51 4.44 4.31 1yaaA1 PRO 51 HB2 -0.02 -0.00 0.07 -0.04 2.28 2.29 1yaaA1 PRO 51 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 1yaaA1 PRO 51 HG2 0.11 0.06 0.09 -0.04 2.03 2.25 1yaaA1 PRO 51 HG3 -0.17 0.11 0.10 -0.04 2.03 2.04 1yaaA1 PRO 51 HD2 -0.20 0.05 0.21 -0.04 3.68 3.70 1yaaA1 PRO 51 HD3 -1.39 0.21 0.18 -0.04 3.65 2.61 1yaaA1 SER 52 H -0.04 0.12 -0.27 -0.55 8.46 7.72 1yaaA1 SER 52 HA -0.03 0.10 0.44 -0.75 4.49 4.26 1yaaA1 SER 52 HB2 0.02 0.18 0.06 -0.04 3.95 4.17 1yaaA1 SER 52 HB3 0.07 -0.04 -0.16 -0.04 3.93 3.76 1yaaA1 VAL 53 H -0.09 0.11 -0.24 -0.55 8.24 7.47 1yaaA1 VAL 53 HA -0.14 0.04 0.44 -0.75 4.13 3.71 1yaaA1 VAL 53 HB -0.11 0.13 0.10 -0.04 2.12 2.20 1yaaA1 VAL 53 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.70 1yaaA1 VAL 53 HG23 -0.10 0.04 0.05 -0.04 0.95 0.90 1yaaA1 LYS 54 H -0.11 0.51 -0.27 -0.55 8.42 8.00 1yaaA1 LYS 54 HA -0.07 0.03 0.32 -0.75 4.32 3.85 1yaaA1 LYS 54 HB2 -0.09 0.16 0.12 -0.04 1.87 2.02 1yaaA1 LYS 54 HB3 -0.06 -0.01 -0.06 -0.04 1.79 1.61 1yaaA1 LYS 54 HG2 -0.08 -0.04 -0.05 -0.04 1.46 1.26 1yaaA1 LYS 54 HG3 -0.15 0.09 -0.19 -0.04 1.46 1.18 1yaaA1 LYS 54 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.49 1yaaA1 LYS 54 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.53 1yaaA1 LYS 54 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 1yaaA1 LYS 54 HE3 -0.18 0.14 -0.06 -0.04 2.99 2.84 1yaaA1 ALA 55 H -0.07 0.36 -0.24 -0.55 8.40 7.91 1yaaA1 ALA 55 HA -0.04 0.07 0.47 -0.75 4.34 4.08 1yaaA1 ALA 55 HB3 -0.04 0.03 0.10 -0.04 1.41 1.45 1yaaA1 ALA 56 H -0.09 0.41 -0.20 -0.55 8.40 7.98 1yaaA1 ALA 56 HA -0.08 0.05 0.46 -0.75 4.34 4.01 1yaaA1 ALA 56 HB3 -0.14 0.03 0.09 -0.04 1.41 1.34 1yaaA1 GLU 57 H -0.09 0.58 -0.13 -0.55 8.60 8.43 1yaaA1 GLU 57 HA -0.10 -0.01 0.38 -0.75 4.29 3.80 1yaaA1 GLU 57 HB2 -0.08 0.04 0.10 -0.04 2.09 2.11 1yaaA1 GLU 57 HB3 -0.03 0.13 0.08 -0.04 1.99 2.13 1yaaA1 GLU 57 HG2 0.10 0.03 -0.08 -0.04 2.34 2.35 1yaaA1 GLU 57 HG3 0.08 -0.05 0.05 -0.04 2.34 2.38 1yaaA1 LYS 58 H -0.04 0.26 -0.53 -0.55 8.42 7.55 1yaaA1 LYS 58 HA -0.01 0.06 0.44 -0.75 4.32 4.06 1yaaA1 LYS 58 HB2 -0.03 0.08 0.10 -0.04 1.87 1.98 1yaaA1 LYS 58 HB3 -0.03 0.16 0.15 -0.04 1.79 2.03 1yaaA1 LYS 58 HG2 -0.02 -0.01 -0.22 -0.04 1.46 1.16 1yaaA1 LYS 58 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.38 1yaaA1 LYS 58 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1yaaA1 LYS 58 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 1yaaA1 LYS 58 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1yaaA1 LYS 58 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1yaaA1 LEU 59 H -0.05 0.36 -0.12 -0.55 8.37 8.02 1yaaA1 LEU 59 HA -0.03 0.05 0.39 -0.75 4.35 4.01 1yaaA1 LEU 59 HB2 -0.06 0.11 0.15 -0.04 1.64 1.80 1yaaA1 LEU 59 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.54 1yaaA1 LEU 59 HG -0.04 0.29 0.14 -0.04 1.64 1.99 1yaaA1 LEU 59 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.81 1yaaA1 LEU 59 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 1yaaA1 ILE 60 H -0.07 0.37 -0.29 -0.55 8.25 7.72 1yaaA1 ILE 60 HA -0.07 0.03 0.41 -0.75 4.18 3.79 1yaaA1 ILE 60 HB -0.12 0.09 0.07 -0.04 1.89 1.89 1yaaA1 ILE 60 HG12 -0.07 -0.04 -0.03 -0.04 1.49 1.30 1yaaA1 ILE 60 HG13 -0.10 0.05 -0.01 -0.04 1.21 1.11 1yaaA1 ILE 60 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.59 1yaaA1 ILE 60 HD13 -0.18 0.04 -0.35 -0.04 0.88 0.35 1yaaA1 HIS 61 H -0.04 0.32 -0.27 -0.55 8.41 7.87 1yaaA1 HIS 61 HA -0.67 0.10 0.60 -0.75 4.63 3.91 1yaaA1 HIS 61 HB2 -0.15 0.11 0.14 -0.04 3.26 3.33 1yaaA1 HIS 61 HB3 -0.17 -0.01 0.02 -0.04 3.20 2.99 1yaaA1 HIS 61 HD2 -0.03 0.19 0.05 -0.04 6.97 7.14 1yaaA1 HIS 61 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 1yaaA1 ASN 62 H -0.04 0.26 -0.40 -0.55 8.53 7.81 1yaaA1 ASN 62 HA -0.01 0.10 0.63 -0.75 4.76 4.73 1yaaA1 ASN 62 HB2 -0.02 0.05 0.11 -0.04 2.88 2.97 1yaaA1 ASN 62 HB3 -0.01 -0.09 0.13 -0.04 2.79 2.78 1yaaA1 ASN 62 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.89 1yaaA1 ASN 62 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 1yaaA1 ASP 63 H -0.05 0.22 -0.64 -0.55 8.40 7.38 1yaaA1 ASP 63 HA -0.00 0.03 0.67 -0.75 4.63 4.58 1yaaA1 ASP 63 HB2 -0.01 0.11 0.09 -0.04 2.71 2.86 1yaaA1 ASP 63 HB3 0.03 0.15 0.12 -0.04 2.70 2.96 1yaaA1 SER 64 H 0.01 0.15 0.17 -0.55 8.46 8.24 1yaaA1 SER 64 HA 0.03 0.14 0.37 -0.75 4.49 4.27 1yaaA1 SER 64 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1yaaA1 SER 64 HB3 0.01 0.04 0.14 -0.04 3.93 4.07 1yaaA1 SER 65 H 0.02 0.01 -0.23 -0.55 8.46 7.70 1yaaA1 SER 65 HA -0.01 0.18 0.53 -0.75 4.49 4.44 1yaaA1 SER 65 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.89 1yaaA1 SER 65 HB3 -0.01 0.00 0.12 -0.04 3.93 3.99 1yaaA1 TYR 66 H 0.10 0.44 -0.59 -0.55 8.29 7.69 1yaaA1 TYR 66 HA -0.11 -0.07 0.43 -0.75 4.56 4.05 1yaaA1 TYR 66 HB2 -0.11 0.16 0.20 -0.04 3.06 3.27 1yaaA1 TYR 66 HB3 -0.10 0.08 0.13 -0.04 2.98 3.06 1yaaA1 TYR 66 HD2 -0.15 -0.01 -0.02 -0.04 7.15 6.94 1yaaA1 TYR 66 HE2 -0.07 -0.07 -0.06 -0.04 6.85 6.61 1yaaA1 ASN 67 H -0.51 0.18 0.26 -0.55 8.53 7.92 1yaaA1 ASN 67 HA -0.68 0.16 0.62 -0.75 4.76 4.09 1yaaA1 ASN 67 HB2 -0.20 -0.17 0.14 -0.04 2.88 2.60 1yaaA1 ASN 67 HB3 -0.19 0.19 -0.16 -0.04 2.79 2.59 1yaaA1 ASN 67 HD21 -0.07 -0.07 -0.00 -0.04 7.03 6.84 1yaaA1 ASN 67 HD22 -0.10 0.15 -0.11 -0.04 7.74 7.64 1yaaA1 HIS 68 H -0.23 0.18 0.10 -0.55 8.41 7.91 1yaaA1 HIS 68 HA -0.16 0.17 0.87 -0.75 4.63 4.75 1yaaA1 HIS 68 HB2 -0.15 0.02 0.10 -0.04 3.26 3.19 1yaaA1 HIS 68 HB3 -0.12 0.00 0.20 -0.04 3.20 3.24 1yaaA1 HIS 68 HD2 -0.11 -0.05 -0.01 -0.04 6.97 6.75 1yaaA1 HIS 68 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.67 1yaaA1 GLU 69 H -0.11 0.05 -0.20 -0.55 8.60 7.80 1yaaA1 GLU 69 HA -0.14 0.07 0.44 -0.75 4.29 3.91 1yaaA1 GLU 69 HB2 -0.04 0.01 -0.05 -0.04 2.09 1.97 1yaaA1 GLU 69 HB3 -0.02 0.07 0.05 -0.04 1.99 2.05 1yaaA1 GLU 69 HG2 -0.09 -0.09 0.02 -0.04 2.34 2.14 1yaaA1 GLU 69 HG3 -0.05 0.05 0.01 -0.04 2.34 2.30 1yaaA1 TYR 70 H -0.06 0.07 0.15 -0.55 8.29 7.90 1yaaA1 TYR 70 HA 0.00 0.05 0.39 -0.75 4.56 4.26 1yaaA1 TYR 70 HB2 -0.00 -0.08 0.12 -0.04 3.06 3.05 1yaaA1 TYR 70 HB3 0.00 0.21 -0.03 -0.04 2.98 3.12 1yaaA1 TYR 70 HD2 0.00 -0.00 0.03 -0.04 7.15 7.13 1yaaA1 TYR 70 HE2 -0.00 0.00 0.01 -0.04 6.85 6.82 1yaaA1 LEU 71 H 0.13 0.14 0.14 -0.55 8.37 8.24 1yaaA1 LEU 71 HA 0.05 0.08 0.58 -0.75 4.35 4.31 1yaaA1 LEU 71 HB2 0.05 0.13 -0.00 -0.04 1.64 1.78 1yaaA1 LEU 71 HB3 0.03 -0.14 0.00 -0.04 1.64 1.48 1yaaA1 LEU 71 HG 0.05 0.06 -0.01 -0.04 1.64 1.70 1yaaA1 LEU 71 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1yaaA1 LEU 71 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1yaaA1 GLY 72 H 0.02 0.09 0.07 -0.55 8.43 8.07 1yaaA1 GLY 72 HA2 0.00 0.15 0.45 -0.51 4.01 4.10 1yaaA1 GLY 72 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1yaaA1 ILE 73 H -0.02 0.14 0.19 -0.55 8.25 8.02 1yaaA1 ILE 73 HA -0.02 0.24 0.48 -0.75 4.18 4.12 1yaaA1 ILE 73 HB -0.01 -0.10 0.15 -0.04 1.89 1.89 1yaaA1 ILE 73 HG12 -0.03 -0.11 0.18 -0.04 1.49 1.47 1yaaA1 ILE 73 HG13 -0.03 -0.00 0.10 -0.04 1.21 1.23 1yaaA1 ILE 73 HG23 -0.01 0.06 0.05 -0.04 0.93 0.98 1yaaA1 ILE 73 HD13 -0.06 0.03 0.12 -0.04 0.88 0.92 1yaaA1 THR 74 H 0.00 0.02 -0.21 -0.55 8.28 7.54 1yaaA1 THR 74 HA 0.01 0.26 0.82 -0.75 4.39 4.73 1yaaA1 THR 74 HB 0.02 -0.02 0.22 -0.04 4.32 4.49 1yaaA1 THR 74 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1yaaA1 GLY 75 H 0.01 0.45 -0.44 -0.55 8.43 7.90 1yaaA1 GLY 75 HA2 0.02 0.12 0.23 -0.51 4.01 3.87 1yaaA1 GLY 75 HA3 0.01 0.05 0.62 -0.51 4.01 4.18 1yaaA1 LEU 76 H 0.00 0.14 0.14 -0.55 8.37 8.10 1yaaA1 LEU 76 HA -0.00 0.17 0.58 -0.75 4.35 4.35 1yaaA1 LEU 76 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 1yaaA1 LEU 76 HB3 -0.03 -0.29 0.08 -0.04 1.64 1.35 1yaaA1 LEU 76 HG -0.01 0.10 0.02 -0.04 1.64 1.70 1yaaA1 LEU 76 HD13 -0.05 -0.03 -0.19 -0.04 0.93 0.62 1yaaA1 LEU 76 HD23 -0.02 0.00 0.05 -0.04 0.89 0.88 1yaaA1 PRO 77 HA 0.01 0.12 0.40 -0.51 4.44 4.46 1yaaA1 PRO 77 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 1yaaA1 PRO 77 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1yaaA1 PRO 77 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1yaaA1 PRO 77 HG3 0.00 0.12 0.06 -0.04 2.03 2.17 1yaaA1 PRO 77 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 1yaaA1 PRO 77 HD3 0.00 0.30 0.42 -0.04 3.65 4.32 1yaaA1 SER 78 H -0.02 0.12 -0.24 -0.55 8.46 7.78 1yaaA1 SER 78 HA -0.02 0.12 0.34 -0.75 4.49 4.18 1yaaA1 SER 78 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 1yaaA1 SER 78 HB3 -0.04 -0.05 -0.01 -0.04 3.93 3.79 1yaaA1 LEU 79 H -0.04 0.12 -0.35 -0.55 8.37 7.56 1yaaA1 LEU 79 HA -0.10 0.08 0.42 -0.75 4.35 3.98 1yaaA1 LEU 79 HB2 -0.10 0.04 0.09 -0.04 1.64 1.64 1yaaA1 LEU 79 HB3 -0.03 0.11 0.16 -0.04 1.64 1.84 1yaaA1 LEU 79 HG -0.05 -0.01 -0.36 -0.04 1.64 1.18 1yaaA1 LEU 79 HD13 -0.37 0.01 -0.07 -0.04 0.93 0.47 1yaaA1 LEU 79 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1yaaA1 THR 80 H 0.01 0.41 -0.06 -0.55 8.28 8.10 1yaaA1 THR 80 HA 0.12 -0.03 0.17 -0.75 4.39 3.90 1yaaA1 THR 80 HB 0.06 0.02 -0.21 -0.04 4.32 4.15 1yaaA1 THR 80 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 1yaaA1 SER 81 H 0.04 0.47 -0.32 -0.55 8.46 8.11 1yaaA1 SER 81 HA 0.07 0.08 0.44 -0.75 4.49 4.33 1yaaA1 SER 81 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 1yaaA1 SER 81 HB3 0.03 -0.02 -0.04 -0.04 3.93 3.85 1yaaA1 ASN 82 H 0.03 0.38 -0.17 -0.55 8.53 8.23 1yaaA1 ASN 82 HA 0.05 0.06 0.44 -0.75 4.76 4.56 1yaaA1 ASN 82 HB2 -0.01 0.12 0.13 -0.04 2.88 3.08 1yaaA1 ASN 82 HB3 0.02 -0.06 -0.03 -0.04 2.79 2.68 1yaaA1 ASN 82 HD21 -0.03 -0.09 -0.01 -0.04 7.03 6.87 1yaaA1 ASN 82 HD22 -0.05 0.04 0.05 -0.04 7.74 7.74 1yaaA1 ALA 83 H 0.12 0.62 -0.19 -0.55 8.40 8.41 1yaaA1 ALA 83 HA 0.31 -0.00 0.33 -0.75 4.34 4.22 1yaaA1 ALA 83 HB3 0.38 0.01 -0.11 -0.04 1.41 1.65 1yaaA1 ALA 84 H 0.19 0.45 -0.41 -0.55 8.40 8.09 1yaaA1 ALA 84 HA -0.25 -0.03 0.34 -0.75 4.34 3.65 1yaaA1 ALA 84 HB3 0.17 0.08 0.03 -0.04 1.41 1.65 1yaaA1 LYS 85 H 0.09 0.35 -0.44 -0.55 8.42 7.87 1yaaA1 LYS 85 HA 0.08 0.03 0.20 -0.75 4.32 3.87 1yaaA1 LYS 85 HB2 0.08 0.21 0.08 -0.04 1.87 2.19 1yaaA1 LYS 85 HB3 0.06 -0.11 -0.05 -0.04 1.79 1.65 1yaaA1 LYS 85 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 1yaaA1 LYS 85 HG3 0.05 0.26 0.04 -0.04 1.46 1.77 1yaaA1 LYS 85 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 1yaaA1 LYS 85 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.59 1yaaA1 LYS 85 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1yaaA1 LYS 85 HE3 0.03 0.05 -0.16 -0.04 2.99 2.87 1yaaA1 ILE 86 H 0.10 0.35 -0.29 -0.55 8.25 7.86 1yaaA1 ILE 86 HA 0.08 0.07 0.51 -0.75 4.18 4.09 1yaaA1 ILE 86 HB 0.18 -0.09 -0.00 -0.04 1.89 1.94 1yaaA1 ILE 86 HG12 0.18 0.20 0.10 -0.04 1.49 1.92 1yaaA1 ILE 86 HG13 0.07 -0.02 -0.19 -0.04 1.21 1.03 1yaaA1 ILE 86 HG23 0.28 0.07 -0.02 -0.04 0.93 1.21 1yaaA1 ILE 86 HD13 0.41 -0.03 -0.08 -0.04 0.88 1.14 1yaaA1 ILE 87 H -0.08 0.32 -0.22 -0.55 8.25 7.71 1yaaA1 ILE 87 HA -0.16 0.08 0.57 -0.75 4.18 3.93 1yaaA1 ILE 87 HB -0.50 -0.03 -0.09 -0.04 1.89 1.22 1yaaA1 ILE 87 HG12 -0.29 0.27 0.13 -0.04 1.49 1.56 1yaaA1 ILE 87 HG13 -0.80 0.02 0.07 -0.04 1.21 0.46 1yaaA1 ILE 87 HG23 -0.18 -0.03 -0.06 -0.04 0.93 0.62 1yaaA1 ILE 87 HD13 -0.78 -0.03 -0.10 -0.04 0.88 -0.08 1yaaA1 PHE 88 H -0.10 0.56 0.03 -0.55 8.34 8.27 1yaaA1 PHE 88 HA -0.14 0.04 0.48 -0.75 4.62 4.24 1yaaA1 PHE 88 HB2 -0.11 0.20 0.05 -0.04 3.15 3.25 1yaaA1 PHE 88 HB3 -0.10 -0.10 -0.02 -0.04 3.06 2.80 1yaaA1 PHE 88 HD2 -0.19 0.06 0.01 -0.04 7.28 7.11 1yaaA1 PHE 88 HE2 -0.27 0.01 -0.09 -0.04 7.38 6.99 1yaaA1 PHE 88 HZ -0.11 -0.01 -0.17 -0.04 7.32 6.99 1yaaA1 GLY 89 H 0.06 0.22 -0.32 -0.55 8.43 7.85 1yaaA1 GLY 89 HA2 0.02 0.07 0.31 -0.51 4.01 3.91 1yaaA1 GLY 89 HA3 0.02 0.13 0.72 -0.51 4.01 4.37 1yaaA1 THR 90 H 0.02 0.17 0.13 -0.55 8.28 8.05 1yaaA1 THR 90 HA 0.02 0.10 0.39 -0.75 4.39 4.14 1yaaA1 THR 90 HB 0.02 -0.01 0.05 -0.04 4.32 4.33 1yaaA1 THR 90 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 1yaaA1 GLN 91 H 0.01 0.03 -0.30 -0.55 8.47 7.66 1yaaA1 GLN 91 HA -0.01 0.21 0.60 -0.75 4.36 4.41 1yaaA1 GLN 91 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.08 1yaaA1 GLN 91 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1yaaA1 GLN 91 HG2 0.00 -0.10 -0.07 -0.04 2.40 2.19 1yaaA1 GLN 91 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 1yaaA1 GLN 91 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1yaaA1 GLN 91 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1yaaA1 SER 92 H 0.00 0.42 -0.64 -0.55 8.46 7.69 1yaaA1 SER 92 HA -0.01 0.06 0.35 -0.75 4.49 4.14 1yaaA1 SER 92 HB2 0.04 0.31 -0.15 -0.04 3.95 4.12 1yaaA1 SER 92 HB3 -0.03 0.02 -0.03 -0.04 3.93 3.85 1yaaA1 ASP 93 H -0.03 0.20 0.18 -0.55 8.40 8.20 1yaaA1 ASP 93 HA -0.04 0.14 0.50 -0.75 4.63 4.48 1yaaA1 ASP 93 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 1yaaA1 ASP 93 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 1yaaA1 ALA 94 H -0.10 0.07 -0.13 -0.55 8.40 7.70 1yaaA1 ALA 94 HA -0.12 0.19 0.35 -0.75 4.34 4.01 1yaaA1 ALA 94 HB3 -0.27 0.03 -0.03 -0.04 1.41 1.10 1yaaA1 LEU 95 H -0.15 0.07 -0.48 -0.55 8.37 7.27 1yaaA1 LEU 95 HA -0.16 0.06 0.47 -0.75 4.35 3.97 1yaaA1 LEU 95 HB2 -0.08 0.13 -0.00 -0.04 1.64 1.65 1yaaA1 LEU 95 HB3 -0.07 0.05 -0.09 -0.04 1.64 1.49 1yaaA1 LEU 95 HG -0.24 -0.09 -0.12 -0.04 1.64 1.14 1yaaA1 LEU 95 HD13 0.01 0.06 -0.18 -0.04 0.93 0.78 1yaaA1 LEU 95 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 1yaaA1 GLN 96 H -0.06 0.49 -0.09 -0.55 8.47 8.26 1yaaA1 GLN 96 HA -0.04 0.07 0.42 -0.75 4.36 4.06 1yaaA1 GLN 96 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 1yaaA1 GLN 96 HB3 -0.03 0.06 0.06 -0.04 2.02 2.08 1yaaA1 GLN 96 HG2 -0.04 -0.01 0.14 -0.04 2.40 2.45 1yaaA1 GLN 96 HG3 -0.03 0.06 -0.18 -0.04 2.39 2.20 1yaaA1 GLN 96 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1yaaA1 GLN 96 HE22 -0.02 0.02 -0.09 -0.04 7.69 7.56 1yaaA1 GLU 97 H -0.06 0.26 -0.54 -0.55 8.60 7.71 1yaaA1 GLU 97 HA -0.04 0.13 0.63 -0.75 4.29 4.26 1yaaA1 GLU 97 HB2 -0.06 0.09 0.04 -0.04 2.09 2.12 1yaaA1 GLU 97 HB3 -0.04 -0.04 0.09 -0.04 1.99 1.95 1yaaA1 GLU 97 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.20 1yaaA1 GLU 97 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.19 1yaaA1 ASP 98 H -0.06 0.34 -0.57 -0.55 8.40 7.55 1yaaA1 ASP 98 HA -0.06 0.02 0.31 -0.75 4.63 4.14 1yaaA1 ASP 98 HB2 -0.03 -0.00 -0.30 -0.04 2.71 2.33 1yaaA1 ASP 98 HB3 -0.04 0.07 0.11 -0.04 2.70 2.81 1yaaA1 ARG 99 H -0.11 0.60 -0.02 -0.55 8.46 8.37 1yaaA1 ARG 99 HA -0.07 0.19 0.80 -0.75 4.34 4.50 1yaaA1 ARG 99 HB2 -0.12 -0.06 0.08 -0.04 1.90 1.77 1yaaA1 ARG 99 HB3 -0.08 0.05 0.14 -0.04 1.80 1.86 1yaaA1 ARG 99 HG2 -0.05 0.03 -0.15 -0.04 1.67 1.46 1yaaA1 ARG 99 HG3 -0.06 -0.02 -0.27 -0.04 1.67 1.29 1yaaA1 ARG 99 HD2 -0.05 0.20 -0.21 -0.04 3.22 3.13 1yaaA1 ARG 99 HD3 -0.04 -0.09 -0.09 -0.04 3.22 2.96 1yaaA1 VAL 100 H -0.15 0.12 -0.14 -0.55 8.24 7.52 1yaaA1 VAL 100 HA -0.17 0.40 1.13 -0.75 4.13 4.74 1yaaA1 VAL 100 HB -0.25 -0.02 -0.03 -0.04 2.12 1.77 1yaaA1 VAL 100 HG13 -0.18 -0.01 -0.30 -0.04 0.97 0.43 1yaaA1 VAL 100 HG23 -0.71 0.01 -0.29 -0.04 0.95 -0.08 1yaaA1 ILE 101 H -0.08 0.66 0.34 -0.55 8.25 8.62 1yaaA1 ILE 101 HA -0.01 0.12 0.71 -0.75 4.18 4.24 1yaaA1 ILE 101 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 1yaaA1 ILE 101 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.42 1yaaA1 ILE 101 HG13 -0.05 0.05 -0.07 -0.04 1.21 1.10 1yaaA1 ILE 101 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1yaaA1 ILE 101 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1yaaA1 SER 102 H 0.03 0.24 0.11 -0.55 8.46 8.29 1yaaA1 SER 102 HA -0.02 0.34 1.06 -0.75 4.49 5.11 1yaaA1 SER 102 HB2 0.09 -0.02 -0.01 -0.04 3.95 3.97 1yaaA1 SER 102 HB3 0.07 -0.03 -0.08 -0.04 3.93 3.85 1yaaA1 VAL 103 H 0.02 0.56 0.29 -0.55 8.24 8.57 1yaaA1 VAL 103 HA 0.03 0.26 0.97 -0.75 4.13 4.63 1yaaA1 VAL 103 HB 0.03 0.06 0.16 -0.04 2.12 2.33 1yaaA1 VAL 103 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1yaaA1 VAL 103 HG23 0.11 0.01 -0.11 -0.04 0.95 0.92 1yaaA1 GLN 104 H 0.02 0.69 0.22 -0.55 8.47 8.85 1yaaA1 GLN 104 HA 0.04 0.07 0.77 -0.75 4.36 4.49 1yaaA1 GLN 104 HB2 0.02 -0.08 0.18 -0.04 2.15 2.22 1yaaA1 GLN 104 HB3 0.02 0.05 -0.08 -0.04 2.02 1.97 1yaaA1 GLN 104 HG2 0.04 0.05 -0.11 -0.04 2.40 2.33 1yaaA1 GLN 104 HG3 0.03 0.03 0.21 -0.04 2.39 2.62 1yaaA1 GLN 104 HE21 0.02 0.21 -0.01 -0.04 6.97 7.14 1yaaA1 GLN 104 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1yaaA1 SER 105 H 0.07 0.57 0.26 -0.55 8.46 8.81 1yaaA1 SER 105 HA 0.06 0.25 0.63 -0.75 4.49 4.67 1yaaA1 SER 105 HB2 0.09 -0.11 -0.30 -0.04 3.95 3.59 1yaaA1 SER 105 HB3 0.10 0.14 -0.37 -0.04 3.93 3.75 1yaaA1 LEU 106 H 0.07 0.20 0.00 -0.55 8.37 8.10 1yaaA1 LEU 106 HA 0.07 0.32 0.52 -0.75 4.35 4.51 1yaaA1 LEU 106 HB2 0.07 -0.02 0.17 -0.04 1.64 1.81 1yaaA1 LEU 106 HB3 0.06 -0.05 0.18 -0.04 1.64 1.79 1yaaA1 LEU 106 HG 0.05 0.01 0.01 -0.04 1.64 1.67 1yaaA1 LEU 106 HD13 0.04 0.03 0.01 -0.04 0.93 0.97 1yaaA1 LEU 106 HD23 0.05 0.04 0.07 -0.04 0.89 1.01 1yaaA1 SER 107 H 0.09 0.69 -0.13 -0.55 8.46 8.57 1yaaA1 SER 107 HA 0.11 0.10 -0.40 -0.75 4.49 3.54 1yaaA1 SER 107 HB2 0.09 0.02 -0.40 -0.04 3.95 3.62 1yaaA1 SER 107 HB3 0.10 0.02 0.19 -0.04 3.93 4.20 1yaaA1 GLY 108 H 0.05 0.06 0.07 -0.55 8.43 8.07 1yaaA1 GLY 108 HA2 0.09 0.16 0.19 -0.51 4.01 3.94 1yaaA1 GLY 108 HA3 0.03 0.03 0.13 -0.51 4.01 3.68 1yaaA1 THR 109 H 0.15 0.11 -0.15 -0.55 8.28 7.83 1yaaA1 THR 109 HA 0.28 0.08 0.40 -0.75 4.39 4.40 1yaaA1 THR 109 HB 0.15 0.11 0.04 -0.04 4.32 4.57 1yaaA1 THR 109 HG23 0.10 0.03 -0.10 -0.04 1.22 1.21 1yaaA1 GLY 110 H 0.12 0.35 -0.43 -0.55 8.43 7.93 1yaaA1 GLY 110 HA2 0.13 0.13 0.28 -0.51 4.01 4.04 1yaaA1 GLY 110 HA3 0.10 -0.05 0.13 -0.51 4.01 3.69 1yaaA1 ALA 111 H 0.14 0.33 -0.48 -0.55 8.40 7.84 1yaaA1 ALA 111 HA 0.17 0.09 0.30 -0.75 4.34 4.14 1yaaA1 ALA 111 HB3 0.24 0.02 -0.08 -0.04 1.41 1.54 1yaaA1 LEU 112 H 0.18 0.42 -0.30 -0.55 8.37 8.13 1yaaA1 LEU 112 HA 0.23 0.04 0.44 -0.75 4.35 4.30 1yaaA1 LEU 112 HB2 0.17 0.11 0.13 -0.04 1.64 2.00 1yaaA1 LEU 112 HB3 0.03 0.00 -0.03 -0.04 1.64 1.61 1yaaA1 LEU 112 HG 0.23 0.04 0.01 -0.04 1.64 1.88 1yaaA1 LEU 112 HD13 0.48 -0.05 -0.11 -0.04 0.93 1.20 1yaaA1 LEU 112 HD23 0.29 -0.01 -0.04 -0.04 0.89 1.09 1yaaA1 HIS 113 H 0.16 0.43 -0.30 -0.55 8.41 8.16 1yaaA1 HIS 113 HA -0.09 0.08 0.40 -0.75 4.63 4.27 1yaaA1 HIS 113 HB2 -0.03 -0.04 0.03 -0.04 3.26 3.18 1yaaA1 HIS 113 HB3 -0.00 0.08 0.12 -0.04 3.20 3.36 1yaaA1 HIS 113 HD2 -0.01 -0.03 -0.12 -0.04 6.97 6.76 1yaaA1 HIS 113 HE1 -0.03 0.07 -0.06 -0.04 7.75 7.69 1yaaA1 ILE 114 H -0.02 0.43 -0.18 -0.55 8.25 7.93 1yaaA1 ILE 114 HA -0.30 0.06 0.38 -0.75 4.18 3.57 1yaaA1 ILE 114 HB -0.33 0.08 0.08 -0.04 1.89 1.69 1yaaA1 ILE 114 HG12 -0.14 0.01 -0.04 -0.04 1.49 1.29 1yaaA1 ILE 114 HG13 -0.05 0.20 0.02 -0.04 1.21 1.34 1yaaA1 ILE 114 HG23 -0.60 -0.00 -0.15 -0.04 0.93 0.14 1yaaA1 ILE 114 HD13 -0.07 -0.04 -0.11 -0.04 0.88 0.62 1yaaA1 SER 115 H 0.03 0.31 -0.42 -0.55 8.46 7.83 1yaaA1 SER 115 HA 0.11 0.03 0.32 -0.75 4.49 4.20 1yaaA1 SER 115 HB2 0.30 0.21 0.13 -0.04 3.95 4.54 1yaaA1 SER 115 HB3 0.44 -0.01 -0.06 -0.04 3.93 4.25 1yaaA1 ALA 116 H 0.09 0.44 -0.14 -0.55 8.40 8.24 1yaaA1 ALA 116 HA 0.42 0.02 0.33 -0.75 4.34 4.36 1yaaA1 ALA 116 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1yaaA1 LYS 117 H -0.11 0.52 -0.21 -0.55 8.42 8.07 1yaaA1 LYS 117 HA -0.03 0.09 0.49 -0.75 4.32 4.12 1yaaA1 LYS 117 HB2 -0.30 0.02 0.07 -0.04 1.87 1.61 1yaaA1 LYS 117 HB3 -0.23 0.03 0.09 -0.04 1.79 1.64 1yaaA1 LYS 117 HG2 -0.11 -0.02 -0.04 -0.04 1.46 1.26 1yaaA1 LYS 117 HG3 -0.10 -0.02 -0.16 -0.04 1.46 1.14 1yaaA1 LYS 117 HD2 -0.10 -0.03 0.05 -0.04 1.69 1.56 1yaaA1 LYS 117 HD3 -0.05 0.03 0.06 -0.04 1.68 1.68 1yaaA1 LYS 117 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 1yaaA1 LYS 117 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1yaaA1 PHE 118 H 0.10 0.51 -0.20 -0.55 8.34 8.19 1yaaA1 PHE 118 HA -0.02 0.01 0.40 -0.75 4.62 4.26 1yaaA1 PHE 118 HB2 -0.10 0.03 0.09 -0.04 3.15 3.13 1yaaA1 PHE 118 HB3 -0.17 0.12 0.15 -0.04 3.06 3.11 1yaaA1 PHE 118 HD2 -0.16 0.02 -0.13 -0.04 7.28 6.97 1yaaA1 PHE 118 HE2 0.19 -0.00 -0.06 -0.04 7.38 7.47 1yaaA1 PHE 118 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1yaaA1 PHE 119 H 0.22 0.54 -0.17 -0.55 8.34 8.37 1yaaA1 PHE 119 HA 0.25 -0.03 0.44 -0.75 4.62 4.52 1yaaA1 PHE 119 HB2 0.17 0.06 0.10 -0.04 3.15 3.45 1yaaA1 PHE 119 HB3 0.16 0.11 -0.07 -0.04 3.06 3.22 1yaaA1 PHE 119 HD2 0.36 -0.00 -0.13 -0.04 7.28 7.46 1yaaA1 PHE 119 HE2 -0.18 -0.05 -0.09 -0.04 7.38 7.02 1yaaA1 PHE 119 HZ -0.96 -0.02 -0.10 -0.04 7.32 6.20 1yaaA1 SER 120 H 0.16 0.63 -0.08 -0.55 8.46 8.62 1yaaA1 SER 120 HA 0.05 0.03 0.26 -0.75 4.49 4.08 1yaaA1 SER 120 HB2 0.06 0.03 0.18 -0.04 3.95 4.18 1yaaA1 SER 120 HB3 -0.01 -0.06 0.22 -0.04 3.93 4.05 1yaaA1 LYS 121 H -0.20 0.30 -0.59 -0.55 8.42 7.38 1yaaA1 LYS 121 HA -0.32 0.05 0.51 -0.75 4.32 3.80 1yaaA1 LYS 121 HB2 -0.35 0.09 0.09 -0.04 1.87 1.66 1yaaA1 LYS 121 HB3 -0.84 0.04 0.10 -0.04 1.79 1.06 1yaaA1 LYS 121 HG2 -1.13 -0.02 -0.09 -0.04 1.46 0.18 1yaaA1 LYS 121 HG3 -0.43 -0.04 0.04 -0.04 1.46 0.98 1yaaA1 LYS 121 HD2 -0.29 -0.01 -0.04 -0.04 1.69 1.31 1yaaA1 LYS 121 HD3 -0.66 -0.02 -0.04 -0.04 1.68 0.92 1yaaA1 LYS 121 HE2 -0.22 -0.01 -0.01 -0.04 2.99 2.70 1yaaA1 LYS 121 HE3 -0.13 -0.04 -0.02 -0.04 2.99 2.76 1yaaA1 PHE 122 H -0.47 0.37 -0.03 -0.55 8.34 7.65 1yaaA1 PHE 122 HA -0.46 0.18 1.07 -0.75 4.62 4.65 1yaaA1 PHE 122 HB2 -1.55 0.06 0.10 -0.04 3.15 1.72 1yaaA1 PHE 122 HB3 -1.50 -0.07 0.02 -0.04 3.06 1.46 1yaaA1 PHE 122 HD2 -0.99 0.09 0.04 -0.04 7.28 6.37 1yaaA1 PHE 122 HE2 -0.20 -0.05 -0.03 -0.04 7.38 7.06 1yaaA1 PHE 122 HZ -0.09 -0.05 -0.02 -0.04 7.32 7.11 1yaaA1 PHE 123 H -0.12 0.52 0.13 -0.55 8.34 8.31 1yaaA1 PHE 123 HA 0.10 0.11 0.82 -0.75 4.62 4.90 1yaaA1 PHE 123 HB2 0.30 -0.02 0.22 -0.04 3.15 3.61 1yaaA1 PHE 123 HB3 0.15 -0.03 0.12 -0.04 3.06 3.27 1yaaA1 PHE 123 HD2 0.33 0.01 -0.03 -0.04 7.28 7.55 1yaaA1 PHE 123 HE2 0.15 -0.03 -0.06 -0.04 7.38 7.40 1yaaA1 PHE 123 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.20 1yaaA1 PRO 129 HA 0.07 0.10 0.32 -0.51 4.44 4.42 1yaaA1 PRO 129 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 1yaaA1 PRO 129 HB3 -0.01 0.24 0.10 -0.04 2.02 2.30 1yaaA1 PRO 129 HG2 0.04 -0.11 0.03 -0.04 2.03 1.94 1yaaA1 PRO 129 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.01 1yaaA1 PRO 129 HD2 0.05 0.14 -0.10 -0.04 3.68 3.73 1yaaA1 PRO 129 HD3 -0.06 0.22 -0.41 -0.04 3.65 3.37 1yaaA1 ASP 130 H 0.09 0.07 -0.20 -0.55 8.40 7.81 1yaaA1 ASP 130 HA 0.03 0.19 0.68 -0.75 4.63 4.78 1yaaA1 ASP 130 HB2 0.04 -0.02 0.07 -0.04 2.71 2.76 1yaaA1 ASP 130 HB3 0.04 -0.02 0.04 -0.04 2.70 2.71 1yaaA1 LYS 131 H 0.09 0.26 -0.30 -0.55 8.42 7.92 1yaaA1 LYS 131 HA 0.02 0.02 0.43 -0.75 4.32 4.03 1yaaA1 LYS 131 HB2 -0.00 0.13 0.08 -0.04 1.87 2.03 1yaaA1 LYS 131 HB3 -0.12 -0.02 -0.02 -0.04 1.79 1.59 1yaaA1 LYS 131 HG2 0.02 0.07 -0.01 -0.04 1.46 1.50 1yaaA1 LYS 131 HG3 0.12 -0.10 0.02 -0.04 1.46 1.45 1yaaA1 LYS 131 HD2 0.07 -0.06 0.04 -0.04 1.69 1.70 1yaaA1 LYS 131 HD3 -0.11 0.10 0.05 -0.04 1.68 1.68 1yaaA1 LYS 131 HE2 -0.11 -0.08 0.03 -0.04 2.99 2.78 1yaaA1 LYS 131 HE3 -0.16 -0.07 0.03 -0.04 2.99 2.75 1yaaA1 LEU 132 H -0.02 0.10 0.18 -0.55 8.37 8.08 1yaaA1 LEU 132 HA -0.12 0.30 0.77 -0.75 4.35 4.53 1yaaA1 LEU 132 HB2 0.01 -0.04 0.10 -0.04 1.64 1.66 1yaaA1 LEU 132 HB3 -0.27 -0.06 -0.15 -0.04 1.64 1.12 1yaaA1 LEU 132 HG -0.03 0.10 -0.01 -0.04 1.64 1.66 1yaaA1 LEU 132 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1yaaA1 LEU 132 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.60 1yaaA1 VAL 133 H -0.25 0.64 0.29 -0.55 8.24 8.37 1yaaA1 VAL 133 HA -0.34 0.23 0.98 -0.75 4.13 4.25 1yaaA1 VAL 133 HB -0.48 -0.06 0.08 -0.04 2.12 1.62 1yaaA1 VAL 133 HG13 -1.20 -0.03 -0.17 -0.04 0.97 -0.48 1yaaA1 VAL 133 HG23 -0.32 0.04 -0.15 -0.04 0.95 0.49 1yaaA1 TYR 134 H -0.25 0.89 0.33 -0.55 8.29 8.71 1yaaA1 TYR 134 HA -0.26 0.15 0.70 -0.75 4.56 4.39 1yaaA1 TYR 134 HB2 -1.34 0.10 0.10 -0.04 3.06 1.87 1yaaA1 TYR 134 HB3 -0.38 -0.05 -0.23 -0.04 2.98 2.28 1yaaA1 TYR 134 HD2 -0.30 0.05 -0.35 -0.04 7.15 6.51 1yaaA1 TYR 134 HE2 -0.07 0.05 -0.06 -0.04 6.85 6.73 1yaaA1 LEU 135 H -0.14 0.64 0.39 -0.55 8.37 8.72 1yaaA1 LEU 135 HA -0.05 0.13 0.90 -0.75 4.35 4.58 1yaaA1 LEU 135 HB2 -0.10 0.07 0.09 -0.04 1.64 1.66 1yaaA1 LEU 135 HB3 -0.00 -0.11 0.11 -0.04 1.64 1.59 1yaaA1 LEU 135 HG -0.20 0.14 -0.18 -0.04 1.64 1.35 1yaaA1 LEU 135 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1yaaA1 LEU 135 HD23 -0.21 -0.00 -0.11 -0.04 0.89 0.52 1yaaA1 SER 136 H -0.18 0.06 0.16 -0.55 8.46 7.95 1yaaA1 SER 136 HA -1.51 0.21 0.53 -0.75 4.49 2.97 1yaaA1 SER 136 HB2 -0.59 -0.03 0.05 -0.04 3.95 3.34 1yaaA1 SER 136 HB3 -0.45 0.02 0.10 -0.04 3.93 3.56 1yaaA1 LYS 137 H -0.19 0.27 0.16 -0.55 8.42 8.11 1yaaA1 LYS 137 HA -0.04 0.10 0.89 -0.75 4.32 4.51 1yaaA1 LYS 137 HB2 -0.05 0.06 -0.10 -0.04 1.87 1.74 1yaaA1 LYS 137 HB3 0.03 -0.11 0.19 -0.04 1.79 1.85 1yaaA1 LYS 137 HG2 0.08 -0.00 -0.11 -0.04 1.46 1.39 1yaaA1 LYS 137 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1yaaA1 LYS 137 HD2 0.05 0.02 -0.02 -0.04 1.69 1.69 1yaaA1 LYS 137 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 1yaaA1 LYS 137 HE2 0.06 -0.08 -0.01 -0.04 2.99 2.92 1yaaA1 LYS 137 HE3 0.09 0.00 0.03 -0.04 2.99 3.07 1yaaA1 PRO 138 HA -0.01 0.16 0.37 -0.51 4.44 4.44 1yaaA1 PRO 138 HB2 -0.06 0.05 0.06 -0.04 2.28 2.30 1yaaA1 PRO 138 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 1yaaA1 PRO 138 HG2 -0.39 -0.08 -0.05 -0.04 2.03 1.48 1yaaA1 PRO 138 HG3 -0.25 0.07 0.03 -0.04 2.03 1.84 1yaaA1 PRO 138 HD2 0.03 0.01 0.45 -0.04 3.68 4.13 1yaaA1 PRO 138 HD3 0.16 0.14 0.07 -0.04 3.65 3.98 1yaaA1 THR 139 H -0.01 0.21 0.14 -0.55 8.28 8.08 1yaaA1 THR 139 HA -0.06 0.23 0.82 -0.75 4.39 4.62 1yaaA1 THR 139 HB 0.06 0.17 -0.11 -0.04 4.32 4.40 1yaaA1 THR 139 HG23 0.16 0.04 -0.11 -0.04 1.22 1.27 1yaaA1 TRP 140 H 0.18 0.15 0.18 -0.55 7.97 7.93 1yaaA1 TRP 140 HA -0.18 0.01 0.35 -0.75 4.62 4.05 1yaaA1 TRP 140 HB2 -0.27 0.09 0.14 -0.04 3.23 3.15 1yaaA1 TRP 140 HB3 -1.11 -0.00 0.16 -0.04 3.23 2.23 1yaaA1 TRP 140 HD1 -0.10 0.02 0.06 -0.04 7.22 7.15 1yaaA1 TRP 140 HE1 0.05 0.03 -0.02 -0.04 10.20 10.22 1yaaA1 TRP 140 HE3 -0.42 0.06 -0.05 -0.04 7.59 7.14 1yaaA1 TRP 140 HZ2 0.09 0.03 -0.04 -0.04 7.44 7.48 1yaaA1 TRP 140 HZ3 0.10 0.09 -0.13 -0.04 7.13 7.15 1yaaA1 TRP 140 HH2 0.05 0.01 -0.08 -0.04 7.19 7.13 1yaaA1 ALA 141 H -0.01 0.12 0.18 -0.55 8.40 8.15 1yaaA1 ALA 141 HA -0.13 0.18 0.36 -0.75 4.34 4.00 1yaaA1 ALA 141 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 1yaaA1 ASN 142 H -1.56 0.00 -0.32 -0.55 8.53 6.11 1yaaA1 ASN 142 HA -0.45 0.18 0.60 -0.75 4.76 4.34 1yaaA1 ASN 142 HB2 -0.98 -0.08 0.01 -0.04 2.88 1.80 1yaaA1 ASN 142 HB3 -2.43 0.00 -0.07 -0.04 2.79 0.25 1yaaA1 ASN 142 HD21 -0.19 0.09 -0.05 -0.04 7.03 6.84 1yaaA1 ASN 142 HD22 -0.42 -0.06 -0.07 -0.04 7.74 7.15 1yaaA1 HIS 143 H -0.43 0.33 -0.22 -0.55 8.41 7.54 1yaaA1 HIS 143 HA 0.03 0.02 0.32 -0.75 4.63 4.24 1yaaA1 HIS 143 HB2 0.06 0.24 0.12 -0.04 3.26 3.65 1yaaA1 HIS 143 HB3 0.18 0.09 -0.06 -0.04 3.20 3.36 1yaaA1 HIS 143 HD2 0.53 -0.01 -0.02 -0.04 6.97 7.43 1yaaA1 HIS 143 HE1 -0.19 0.02 0.05 -0.04 7.75 7.58 1yaaA1 MET 144 H 0.06 0.17 -0.16 -0.55 8.47 8.00 1yaaA1 MET 144 HA 0.15 0.10 0.34 -0.75 4.52 4.37 1yaaA1 MET 144 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 1yaaA1 MET 144 HB3 -0.02 -0.00 0.07 -0.04 2.03 2.04 1yaaA1 MET 144 HG2 -0.00 0.02 -0.20 -0.04 2.63 2.40 1yaaA1 MET 144 HG3 0.01 0.03 0.02 -0.04 2.56 2.58 1yaaA1 MET 144 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 1yaaA1 ALA 145 H -0.07 0.12 -0.21 -0.55 8.40 7.69 1yaaA1 ALA 145 HA -0.04 0.07 0.32 -0.75 4.34 3.94 1yaaA1 ALA 145 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 1yaaA1 ILE 146 H -0.12 0.37 -0.29 -0.55 8.25 7.66 1yaaA1 ILE 146 HA -0.14 0.04 0.42 -0.75 4.18 3.75 1yaaA1 ILE 146 HB -0.49 0.15 0.09 -0.04 1.89 1.59 1yaaA1 ILE 146 HG12 -0.12 -0.03 -0.03 -0.04 1.49 1.27 1yaaA1 ILE 146 HG13 -0.19 0.21 0.01 -0.04 1.21 1.20 1yaaA1 ILE 146 HG23 -0.32 -0.02 -0.27 -0.04 0.93 0.28 1yaaA1 ILE 146 HD13 0.07 -0.05 -0.09 -0.04 0.88 0.76 1yaaA1 PHE 147 H -0.02 0.33 -0.09 -0.55 8.34 8.00 1yaaA1 PHE 147 HA 0.05 0.10 0.55 -0.75 4.62 4.56 1yaaA1 PHE 147 HB2 -0.03 0.06 0.08 -0.04 3.15 3.23 1yaaA1 PHE 147 HB3 -0.02 0.06 -0.04 -0.04 3.06 3.02 1yaaA1 PHE 147 HD2 0.01 0.10 -0.06 -0.04 7.28 7.29 1yaaA1 PHE 147 HE2 -0.01 -0.07 -0.09 -0.04 7.38 7.17 1yaaA1 PHE 147 HZ 0.01 -0.08 -0.07 -0.04 7.32 7.14 1yaaA1 GLU 148 H 0.09 0.55 0.08 -0.55 8.60 8.78 1yaaA1 GLU 148 HA 0.04 0.25 0.47 -0.75 4.29 4.30 1yaaA1 GLU 148 HB2 0.01 -0.05 -0.00 -0.04 2.09 2.00 1yaaA1 GLU 148 HB3 0.00 -0.02 0.02 -0.04 1.99 1.96 1yaaA1 GLU 148 HG2 0.05 0.04 0.07 -0.04 2.34 2.45 1yaaA1 GLU 148 HG3 0.00 -0.13 -0.06 -0.04 2.34 2.12 1yaaA1 ASN 149 H 0.00 0.34 -0.44 -0.55 8.53 7.89 1yaaA1 ASN 149 HA -0.01 0.01 0.45 -0.75 4.76 4.45 1yaaA1 ASN 149 HB2 -0.05 0.18 0.17 -0.04 2.88 3.14 1yaaA1 ASN 149 HB3 -0.02 0.11 0.04 -0.04 2.79 2.88 1yaaA1 ASN 149 HD21 -0.05 -0.04 0.03 -0.04 7.03 6.94 1yaaA1 ASN 149 HD22 -0.04 -0.02 0.06 -0.04 7.74 7.70 1yaaA1 GLN 150 H 0.04 0.25 -0.62 -0.55 8.47 7.60 1yaaA1 GLN 150 HA 0.03 0.15 0.72 -0.75 4.36 4.51 1yaaA1 GLN 150 HB2 0.09 0.10 0.06 -0.04 2.15 2.36 1yaaA1 GLN 150 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 1yaaA1 GLN 150 HG2 0.08 0.15 -0.06 -0.04 2.40 2.53 1yaaA1 GLN 150 HG3 0.05 -0.15 -0.34 -0.04 2.39 1.91 1yaaA1 GLN 150 HE21 0.17 -0.01 -0.12 -0.04 6.97 6.97 1yaaA1 GLN 150 HE22 0.15 -0.03 -0.17 -0.04 7.69 7.60 1yaaA1 GLY 151 H 0.02 0.36 -0.41 -0.55 8.43 7.86 1yaaA1 GLY 151 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1yaaA1 GLY 151 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 1yaaA1 LEU 152 H 0.06 0.27 -0.20 -0.55 8.37 7.96 1yaaA1 LEU 152 HA 0.03 0.25 0.74 -0.75 4.35 4.61 1yaaA1 LEU 152 HB2 0.15 -0.05 -0.02 -0.04 1.64 1.68 1yaaA1 LEU 152 HB3 0.03 0.03 -0.06 -0.04 1.64 1.60 1yaaA1 LEU 152 HG 0.11 0.07 -0.12 -0.04 1.64 1.66 1yaaA1 LEU 152 HD13 0.27 -0.04 0.01 -0.04 0.93 1.12 1yaaA1 LEU 152 HD23 0.08 0.05 -0.12 -0.04 0.89 0.86 1yaaA1 LYS 153 H -0.02 0.30 0.17 -0.55 8.42 8.31 1yaaA1 LYS 153 HA -0.04 0.02 0.62 -0.75 4.32 4.17 1yaaA1 LYS 153 HB2 -0.05 0.09 0.13 -0.04 1.87 2.00 1yaaA1 LYS 153 HB3 -0.08 0.00 -0.04 -0.04 1.79 1.63 1yaaA1 LYS 153 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1yaaA1 LYS 153 HG3 -0.02 0.08 -0.01 -0.04 1.46 1.46 1yaaA1 LYS 153 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 1yaaA1 LYS 153 HD3 -0.02 0.07 0.02 -0.04 1.68 1.71 1yaaA1 LYS 153 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1yaaA1 LYS 153 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.86 1yaaA1 THR 154 H -0.09 0.11 0.21 -0.55 8.28 7.97 1yaaA1 THR 154 HA -0.24 0.24 1.06 -0.75 4.39 4.69 1yaaA1 THR 154 HB -0.15 0.05 0.15 -0.04 4.32 4.33 1yaaA1 THR 154 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 1yaaA1 ALA 155 H -0.43 0.65 0.33 -0.55 8.40 8.40 1yaaA1 ALA 155 HA -0.28 0.12 0.66 -0.75 4.34 4.09 1yaaA1 ALA 155 HB3 -1.02 0.01 -0.05 -0.04 1.41 0.31 1yaaA1 THR 156 H -0.14 0.22 0.18 -0.55 8.28 7.99 1yaaA1 THR 156 HA -0.08 0.29 1.07 -0.75 4.39 4.90 1yaaA1 THR 156 HB -0.08 0.01 -0.05 -0.04 4.32 4.16 1yaaA1 THR 156 HG23 -0.09 -0.02 -0.25 -0.04 1.22 0.83 1yaaA1 TYR 158 H -0.23 0.48 0.21 -0.55 8.29 8.20 1yaaA1 TYR 158 HA 0.16 0.22 0.80 -0.75 4.56 4.99 1yaaA1 TYR 158 HB2 0.21 0.08 0.06 -0.04 3.06 3.37 1yaaA1 TYR 158 HB3 0.30 0.05 -0.17 -0.04 2.98 3.11 1yaaA1 TYR 158 HD2 -0.23 0.12 -0.39 -0.04 7.15 6.60 1yaaA1 TYR 158 HE2 -0.29 0.05 -0.19 -0.04 6.85 6.38 1yaaA1 PRO 159 HA 0.09 0.00 0.46 -0.51 4.44 4.48 1yaaA1 PRO 159 HB2 0.14 -0.09 -0.20 -0.04 2.28 2.09 1yaaA1 PRO 159 HB3 0.08 -0.00 0.01 -0.04 2.02 2.07 1yaaA1 PRO 159 HG2 0.12 0.05 0.02 -0.04 2.03 2.18 1yaaA1 PRO 159 HG3 0.10 0.05 0.03 -0.04 2.03 2.16 1yaaA1 PRO 159 HD2 0.25 0.26 0.08 -0.04 3.68 4.24 1yaaA1 PRO 159 HD3 0.20 0.21 0.16 -0.04 3.65 4.18 1yaaA1 TYR 160 H 0.13 0.21 0.25 -0.55 8.29 8.34 1yaaA1 TYR 160 HA -0.05 0.15 0.86 -0.75 4.56 4.76 1yaaA1 TYR 160 HB2 -0.25 0.05 -0.07 -0.04 3.06 2.74 1yaaA1 TYR 160 HB3 -0.08 0.11 0.12 -0.04 2.98 3.09 1yaaA1 TYR 160 HD2 -0.24 0.05 -0.10 -0.04 7.15 6.82 1yaaA1 TYR 160 HE2 -0.29 -0.00 -0.04 -0.04 6.85 6.48 1yaaA1 TRP 161 H 0.36 0.60 0.36 -0.55 7.97 8.74 1yaaA1 TRP 161 HA -0.09 0.15 0.68 -0.75 4.62 4.61 1yaaA1 TRP 161 HB2 0.05 -0.04 0.03 -0.04 3.23 3.22 1yaaA1 TRP 161 HB3 0.07 0.13 0.33 -0.04 3.23 3.72 1yaaA1 TRP 161 HD1 0.14 -0.04 -0.15 -0.04 7.22 7.13 1yaaA1 TRP 161 HE1 0.13 0.02 -0.08 -0.04 10.20 10.22 1yaaA1 TRP 161 HE3 -0.01 -0.07 -0.19 -0.04 7.59 7.28 1yaaA1 TRP 161 HZ2 0.07 0.07 -0.03 -0.04 7.44 7.51 1yaaA1 TRP 161 HZ3 0.07 0.04 -0.13 -0.04 7.13 7.07 1yaaA1 TRP 161 HH2 0.12 0.10 0.01 -0.04 7.19 7.38 1yaaA1 ALA 162 H -0.60 0.72 0.21 -0.55 8.40 8.18 1yaaA1 ALA 162 HA -0.19 0.15 0.88 -0.75 4.34 4.43 1yaaA1 ALA 162 HB3 -0.24 -0.02 0.06 -0.04 1.41 1.16 1yaaA1 ASN 163 H -0.14 0.26 0.07 -0.55 8.53 8.18 1yaaA1 ASN 163 HA -0.32 0.11 0.38 -0.75 4.76 4.17 1yaaA1 ASN 163 HB2 0.13 0.10 0.06 -0.04 2.88 3.13 1yaaA1 ASN 163 HB3 0.35 0.03 0.08 -0.04 2.79 3.21 1yaaA1 ASN 163 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1yaaA1 ASN 163 HD22 0.02 0.07 -0.07 -0.04 7.74 7.71 1yaaA1 GLU 164 H -0.16 0.02 -0.20 -0.55 8.60 7.71 1yaaA1 GLU 164 HA -0.12 0.16 0.40 -0.75 4.29 3.98 1yaaA1 GLU 164 HB2 -0.10 -0.07 0.10 -0.04 2.09 1.98 1yaaA1 GLU 164 HB3 -0.11 0.03 -0.02 -0.04 1.99 1.84 1yaaA1 GLU 164 HG2 -0.08 0.06 0.06 -0.04 2.34 2.34 1yaaA1 GLU 164 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.26 1yaaA1 THR 165 H -0.25 0.00 -0.14 -0.55 8.28 7.35 1yaaA1 THR 165 HA -0.17 0.21 0.64 -0.75 4.39 4.31 1yaaA1 THR 165 HB -0.17 0.03 0.07 -0.04 4.32 4.21 1yaaA1 THR 165 HG23 -0.12 -0.00 -0.04 -0.04 1.22 1.01 1yaaA1 LYS 166 H -0.51 0.18 -0.37 -0.55 8.42 7.17 1yaaA1 LYS 166 HA -1.36 -0.02 0.24 -0.75 4.32 2.43 1yaaA1 LYS 166 HB2 -0.22 0.15 -0.09 -0.04 1.87 1.66 1yaaA1 LYS 166 HB3 -0.12 -0.07 0.20 -0.04 1.79 1.77 1yaaA1 LYS 166 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 1yaaA1 LYS 166 HG3 -0.23 0.15 -0.18 -0.04 1.46 1.16 1yaaA1 LYS 166 HD2 -0.30 -0.00 -0.04 -0.04 1.69 1.31 1yaaA1 LYS 166 HD3 -0.25 -0.10 -0.00 -0.04 1.68 1.28 1yaaA1 LYS 166 HE2 -1.27 0.01 0.00 -0.04 2.99 1.70 1yaaA1 LYS 166 HE3 -0.32 0.01 -0.05 -0.04 2.99 2.59 1yaaA1 SER 167 H -0.59 0.09 -0.24 -0.55 8.46 7.18 1yaaA1 SER 167 HA -0.24 0.22 0.82 -0.75 4.49 4.54 1yaaA1 SER 167 HB2 -0.21 -0.06 -0.13 -0.04 3.95 3.51 1yaaA1 SER 167 HB3 -0.15 -0.12 0.10 -0.04 3.93 3.72 1yaaA1 LEU 168 H -0.15 0.15 0.11 -0.55 8.37 7.93 1yaaA1 LEU 168 HA -0.26 0.33 0.58 -0.75 4.35 4.25 1yaaA1 LEU 168 HB2 -0.20 0.03 0.02 -0.04 1.64 1.45 1yaaA1 LEU 168 HB3 -0.14 -0.07 0.13 -0.04 1.64 1.51 1yaaA1 LEU 168 HG -0.13 -0.06 -0.32 -0.04 1.64 1.10 1yaaA1 LEU 168 HD13 -0.77 0.13 -0.07 -0.04 0.93 0.18 1yaaA1 LEU 168 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1yaaA1 ASP 169 H -0.14 0.78 0.14 -0.55 8.40 8.63 1yaaA1 ASP 169 HA -0.06 0.09 0.62 -0.75 4.63 4.52 1yaaA1 ASP 169 HB2 -0.06 0.04 -0.09 -0.04 2.71 2.56 1yaaA1 ASP 169 HB3 0.01 0.03 -0.09 -0.04 2.70 2.60 1yaaA1 LEU 170 H -0.05 0.45 -0.12 -0.55 8.37 8.10 1yaaA1 LEU 170 HA 0.07 0.12 0.39 -0.75 4.35 4.18 1yaaA1 LEU 170 HB2 -0.07 0.03 0.06 -0.04 1.64 1.62 1yaaA1 LEU 170 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 1yaaA1 LEU 170 HG -0.09 0.02 -0.14 -0.04 1.64 1.38 1yaaA1 LEU 170 HD13 -0.17 0.00 0.02 -0.04 0.93 0.74 1yaaA1 LEU 170 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.77 1yaaA1 ASN 171 H -0.01 0.13 -0.08 -0.55 8.53 8.03 1yaaA1 ASN 171 HA -0.01 0.14 0.45 -0.75 4.76 4.59 1yaaA1 ASN 171 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 1yaaA1 ASN 171 HB3 -0.00 0.09 0.00 -0.04 2.79 2.84 1yaaA1 ASN 171 HD21 -0.03 0.04 0.01 -0.04 7.03 7.02 1yaaA1 ASN 171 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 1yaaA1 GLY 172 H 0.05 0.07 -0.31 -0.55 8.43 7.69 1yaaA1 GLY 172 HA2 0.07 0.13 0.54 -0.51 4.01 4.25 1yaaA1 GLY 172 HA3 0.08 0.05 0.25 -0.51 4.01 3.88 1yaaA1 PHE 173 H 0.22 0.27 -0.25 -0.55 8.34 8.03 1yaaA1 PHE 173 HA 0.18 0.11 0.47 -0.75 4.62 4.62 1yaaA1 PHE 173 HB2 0.05 0.19 0.16 -0.04 3.15 3.51 1yaaA1 PHE 173 HB3 -0.03 0.02 0.21 -0.04 3.06 3.21 1yaaA1 PHE 173 HD2 -0.11 -0.06 -0.02 -0.04 7.28 7.05 1yaaA1 PHE 173 HE2 -0.35 -0.02 -0.08 -0.04 7.38 6.90 1yaaA1 PHE 173 HZ -0.04 -0.03 -0.08 -0.04 7.32 7.12 1yaaA1 LEU 174 H 0.06 0.58 -0.07 -0.55 8.37 8.40 1yaaA1 LEU 174 HA -0.15 0.05 0.40 -0.75 4.35 3.90 1yaaA1 LEU 174 HB2 -0.05 0.05 0.16 -0.04 1.64 1.76 1yaaA1 LEU 174 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 1yaaA1 LEU 174 HG -0.12 -0.06 -0.06 -0.04 1.64 1.35 1yaaA1 LEU 174 HD13 -0.18 0.01 -0.09 -0.04 0.93 0.63 1yaaA1 LEU 174 HD23 -0.35 0.04 -0.04 -0.04 0.89 0.50 1yaaA1 ASN 175 H 0.06 0.30 -0.37 -0.55 8.53 7.97 1yaaA1 ASN 175 HA 0.02 0.06 0.49 -0.75 4.76 4.58 1yaaA1 ASN 175 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 1yaaA1 ASN 175 HB3 0.07 -0.00 0.20 -0.04 2.79 3.01 1yaaA1 ASN 175 HD21 0.06 -0.01 -0.09 -0.04 7.03 6.95 1yaaA1 ASN 175 HD22 0.08 0.03 -0.09 -0.04 7.74 7.71 1yaaA1 ALA 176 H 0.14 0.42 -0.25 -0.55 8.40 8.16 1yaaA1 ALA 176 HA 0.13 0.04 0.41 -0.75 4.34 4.16 1yaaA1 ALA 176 HB3 0.26 0.04 0.15 -0.04 1.41 1.82 1yaaA1 ILE 177 H 0.04 0.31 -0.24 -0.55 8.25 7.81 1yaaA1 ILE 177 HA -0.19 0.03 0.30 -0.75 4.18 3.56 1yaaA1 ILE 177 HB -0.15 0.07 0.08 -0.04 1.89 1.84 1yaaA1 ILE 177 HG12 -0.96 -0.04 -0.06 -0.04 1.49 0.39 1yaaA1 ILE 177 HG13 -0.12 0.27 0.06 -0.04 1.21 1.37 1yaaA1 ILE 177 HG23 -0.21 -0.01 -0.32 -0.04 0.93 0.35 1yaaA1 ILE 177 HD13 -0.52 -0.04 -0.07 -0.04 0.88 0.21 1yaaA1 GLN 178 H -0.00 0.35 -0.26 -0.55 8.47 8.01 1yaaA1 GLN 178 HA -0.00 0.08 0.37 -0.75 4.36 4.05 1yaaA1 GLN 178 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 1yaaA1 GLN 178 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1yaaA1 GLN 178 HG2 -0.05 -0.06 0.06 -0.04 2.40 2.31 1yaaA1 GLN 178 HG3 -0.03 0.00 0.05 -0.04 2.39 2.37 1yaaA1 GLN 178 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.83 1yaaA1 GLN 178 HE22 -0.04 0.09 0.02 -0.04 7.69 7.72 1yaaA1 LYS 179 H 0.06 0.36 -0.26 -0.55 8.42 8.03 1yaaA1 LYS 179 HA 0.06 0.06 0.55 -0.75 4.32 4.23 1yaaA1 LYS 179 HB2 0.09 0.01 0.07 -0.04 1.87 1.99 1yaaA1 LYS 179 HB3 0.07 -0.09 0.06 -0.04 1.79 1.79 1yaaA1 LYS 179 HG2 0.04 0.06 0.03 -0.04 1.46 1.56 1yaaA1 LYS 179 HG3 0.06 -0.12 -0.04 -0.04 1.46 1.32 1yaaA1 LYS 179 HD2 0.04 0.05 -0.01 -0.04 1.69 1.73 1yaaA1 LYS 179 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1yaaA1 LYS 179 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1yaaA1 LYS 179 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 1yaaA1 ALA 180 H 0.10 0.33 -0.31 -0.55 8.40 7.98 1yaaA1 ALA 180 HA 0.15 -0.02 0.41 -0.75 4.34 4.13 1yaaA1 ALA 180 HB3 -0.13 0.01 0.03 -0.04 1.41 1.27 1yaaA1 PRO 181 HA 0.10 0.02 0.54 -0.51 4.44 4.59 1yaaA1 PRO 181 HB2 0.09 0.09 0.01 -0.04 2.28 2.42 1yaaA1 PRO 181 HB3 0.08 -0.02 0.12 -0.04 2.02 2.16 1yaaA1 PRO 181 HG2 0.13 -0.02 0.10 -0.04 2.03 2.19 1yaaA1 PRO 181 HG3 0.09 0.01 0.08 -0.04 2.03 2.17 1yaaA1 PRO 181 HD2 0.21 0.00 0.21 -0.04 3.68 4.06 1yaaA1 PRO 181 HD3 0.12 0.14 0.17 -0.04 3.65 4.04 1yaaA1 GLU 182 H 0.06 0.04 0.19 -0.55 8.60 8.34 1yaaA1 GLU 182 HA -0.00 0.14 0.44 -0.75 4.29 4.11 1yaaA1 GLU 182 HB2 0.01 -0.14 0.14 -0.04 2.09 2.07 1yaaA1 GLU 182 HB3 -0.03 0.07 0.06 -0.04 1.99 2.05 1yaaA1 GLU 182 HG2 -0.12 0.14 0.19 -0.04 2.34 2.50 1yaaA1 GLU 182 HG3 -0.02 -0.09 0.16 -0.04 2.34 2.35 1yaaA1 GLY 183 H 0.18 0.20 -0.03 -0.55 8.43 8.24 1yaaA1 GLY 183 HA2 0.10 0.24 0.39 -0.51 4.01 4.23 1yaaA1 GLY 183 HA3 0.07 0.06 0.67 -0.51 4.01 4.30 1yaaA1 SER 184 H 0.39 0.21 -0.02 -0.55 8.46 8.49 1yaaA1 SER 184 HA 0.01 0.03 0.52 -0.75 4.49 4.30 1yaaA1 SER 184 HB2 -0.26 -0.06 -0.02 -0.04 3.95 3.56 1yaaA1 SER 184 HB3 -0.05 -0.01 0.02 -0.04 3.93 3.84 1yaaA1 ILE 185 H -0.15 0.59 0.31 -0.55 8.25 8.46 1yaaA1 ILE 185 HA -0.06 0.24 0.86 -0.75 4.18 4.46 1yaaA1 ILE 185 HB -0.38 -0.01 0.11 -0.04 1.89 1.58 1yaaA1 ILE 185 HG12 -0.61 -0.02 -0.08 -0.04 1.49 0.74 1yaaA1 ILE 185 HG13 -0.32 0.07 -0.12 -0.04 1.21 0.80 1yaaA1 ILE 185 HG23 -0.31 -0.04 -0.22 -0.04 0.93 0.32 1yaaA1 ILE 185 HD13 -1.10 0.00 -0.14 -0.04 0.88 -0.40 1yaaA1 PHE 186 H 0.13 0.70 0.29 -0.55 8.34 8.91 1yaaA1 PHE 186 HA 0.02 0.19 0.99 -0.75 4.62 5.06 1yaaA1 PHE 186 HB2 -0.10 0.06 0.08 -0.04 3.15 3.16 1yaaA1 PHE 186 HB3 -0.05 -0.09 -0.11 -0.04 3.06 2.77 1yaaA1 PHE 186 HD2 -0.40 0.02 -0.27 -0.04 7.28 6.59 1yaaA1 PHE 186 HE2 -0.81 0.03 -0.18 -0.04 7.38 6.38 1yaaA1 PHE 186 HZ -0.77 0.11 -0.27 -0.04 7.32 6.35 1yaaA1 VAL 187 H 0.01 0.72 0.22 -0.55 8.24 8.64 1yaaA1 VAL 187 HA 0.00 0.17 0.81 -0.75 4.13 4.35 1yaaA1 VAL 187 HB -0.12 -0.04 0.22 -0.04 2.12 2.13 1yaaA1 VAL 187 HG13 -0.21 -0.04 -0.06 -0.04 0.97 0.62 1yaaA1 VAL 187 HG23 -0.31 0.03 -0.10 -0.04 0.95 0.52 1yaaA1 LEU 188 H -0.00 0.76 0.41 -0.55 8.37 8.99 1yaaA1 LEU 188 HA 0.41 0.12 0.82 -0.75 4.35 4.95 1yaaA1 LEU 188 HB2 -0.27 -0.06 -0.04 -0.04 1.64 1.23 1yaaA1 LEU 188 HB3 0.54 -0.01 -0.06 -0.04 1.64 2.07 1yaaA1 LEU 188 HG 0.03 0.19 -0.24 -0.04 1.64 1.58 1yaaA1 LEU 188 HD13 -0.26 -0.01 -0.12 -0.04 0.93 0.50 1yaaA1 LEU 188 HD23 0.41 0.02 -0.21 -0.04 0.89 1.07 1yaaA1 HIS 189 H 0.65 0.22 0.13 -0.55 8.41 8.87 1yaaA1 HIS 189 HA 0.26 0.18 0.90 -0.75 4.63 5.21 1yaaA1 HIS 189 HB2 0.38 0.02 0.16 -0.04 3.26 3.79 1yaaA1 HIS 189 HB3 0.20 0.03 0.01 -0.04 3.20 3.40 1yaaA1 HIS 189 HD2 0.11 0.09 0.06 -0.04 6.97 7.18 1yaaA1 HIS 189 HE1 -0.09 -0.10 0.18 -0.04 7.75 7.70 1yaaA1 SER 190 H 0.29 0.36 0.09 -0.55 8.46 8.65 1yaaA1 SER 190 HA 0.22 0.04 0.32 -0.75 4.49 4.31 1yaaA1 SER 190 HB2 0.12 -0.13 0.08 -0.04 3.95 3.98 1yaaA1 SER 190 HB3 -0.02 0.04 0.02 -0.04 3.93 3.92 1yaaA1 CYS 191 H 0.29 0.24 -0.08 -0.55 8.50 8.40 1yaaA1 CYS 191 HA 0.36 0.17 0.40 -0.75 4.58 4.75 1yaaA1 CYS 191 HB2 0.18 -0.12 0.16 -0.04 2.97 3.15 1yaaA1 CYS 191 HB3 0.17 0.31 0.02 -0.04 2.97 3.42 1yaaA1 ALA 192 H 0.18 0.17 0.04 -0.55 8.40 8.25 1yaaA1 ALA 192 HA 0.07 0.16 0.15 -0.75 4.34 3.96 1yaaA1 ALA 192 HB3 -0.09 -0.02 -0.00 -0.04 1.41 1.26 1yaaA1 HIS 193 H 0.25 0.07 -0.35 -0.55 8.41 7.84 1yaaA1 HIS 193 HA 0.03 0.02 0.25 -0.75 4.63 4.18 1yaaA1 HIS 193 HB2 0.11 0.11 -0.06 -0.04 3.26 3.38 1yaaA1 HIS 193 HB3 0.02 -0.19 -0.09 -0.04 3.20 2.90 1yaaA1 HIS 193 HD2 -0.39 -0.01 0.04 -0.04 6.97 6.57 1yaaA1 HIS 193 HE1 -0.49 0.38 -0.07 -0.04 7.75 7.53 1yaaA1 ASN 194 H -0.53 0.19 0.19 -0.55 8.53 7.84 1yaaA1 ASN 194 HA -0.10 0.17 0.67 -0.75 4.76 4.75 1yaaA1 ASN 194 HB2 0.14 0.10 0.06 -0.04 2.88 3.14 1yaaA1 ASN 194 HB3 -0.02 -0.08 0.15 -0.04 2.79 2.81 1yaaA1 ASN 194 HD21 -0.11 -0.03 -0.01 -0.04 7.03 6.84 1yaaA1 ASN 194 HD22 -0.15 -0.01 0.00 -0.04 7.74 7.54 1yaaA1 PRO 195 HA -0.38 0.05 0.28 -0.51 4.44 3.88 1yaaA1 PRO 195 HB2 -0.31 0.07 -0.12 -0.04 2.28 1.88 1yaaA1 PRO 195 HB3 -0.27 -0.04 -0.04 -0.04 2.02 1.63 1yaaA1 PRO 195 HG2 -1.00 0.08 -0.11 -0.04 2.03 0.97 1yaaA1 PRO 195 HG3 -0.26 0.07 -0.07 -0.04 2.03 1.73 1yaaA1 PRO 195 HD2 -0.25 0.19 -0.10 -0.04 3.68 3.48 1yaaA1 PRO 195 HD3 -0.17 0.10 -0.21 -0.04 3.65 3.33 1yaaA1 THR 196 H -0.41 0.16 -0.20 -0.55 8.28 7.28 1yaaA1 THR 196 HA -0.99 0.08 0.27 -0.75 4.39 3.00 1yaaA1 THR 196 HB -0.71 0.09 -0.04 -0.04 4.32 3.61 1yaaA1 THR 196 HG23 -1.04 0.02 -0.02 -0.04 1.22 0.14 1yaaA1 GLY 197 H 0.04 0.19 -0.30 -0.55 8.43 7.81 1yaaA1 GLY 197 HA2 0.07 0.09 0.25 -0.51 4.01 3.92 1yaaA1 GLY 197 HA3 0.07 0.27 0.56 -0.51 4.01 4.40 1yaaA1 LEU 198 H 0.08 -0.02 -0.27 -0.55 8.37 7.60 1yaaA1 LEU 198 HA 0.16 0.22 0.83 -0.75 4.35 4.80 1yaaA1 LEU 198 HB2 0.41 0.15 -0.16 -0.04 1.64 1.99 1yaaA1 LEU 198 HB3 0.26 -0.11 -0.05 -0.04 1.64 1.71 1yaaA1 LEU 198 HG 0.02 -0.01 -0.37 -0.04 1.64 1.24 1yaaA1 LEU 198 HD13 0.11 0.03 0.01 -0.04 0.93 1.04 1yaaA1 LEU 198 HD23 0.17 -0.02 -0.31 -0.04 0.89 0.68 1yaaA1 ASP 199 H 0.13 0.27 0.14 -0.55 8.40 8.40 1yaaA1 ASP 199 HA 0.27 0.19 0.85 -0.75 4.63 5.18 1yaaA1 ASP 199 HB2 0.20 0.03 0.02 -0.04 2.71 2.91 1yaaA1 ASP 199 HB3 0.35 0.17 0.03 -0.04 2.70 3.21 1yaaA1 PRO 200 HA -0.17 0.03 0.54 -0.51 4.44 4.33 1yaaA1 PRO 200 HB2 -1.42 0.03 -0.00 -0.04 2.28 0.84 1yaaA1 PRO 200 HB3 -0.54 -0.01 -0.01 -0.04 2.02 1.42 1yaaA1 PRO 200 HG2 -1.21 0.07 0.03 -0.04 2.03 0.88 1yaaA1 PRO 200 HG3 -0.25 0.05 -0.01 -0.04 2.03 1.78 1yaaA1 PRO 200 HD2 0.03 0.13 0.19 -0.04 3.68 3.99 1yaaA1 PRO 200 HD3 0.19 0.14 0.21 -0.04 3.65 4.15 1yaaA1 THR 201 H -0.05 0.08 0.20 -0.55 8.28 7.96 1yaaA1 THR 201 HA 0.09 0.20 0.47 -0.75 4.39 4.40 1yaaA1 THR 201 HB 0.01 0.14 0.19 -0.04 4.32 4.61 1yaaA1 THR 201 HG23 0.01 -0.08 -0.02 -0.04 1.22 1.10 1yaaA1 SER 202 H 0.05 0.21 0.18 -0.55 8.46 8.36 1yaaA1 SER 202 HA 0.35 0.11 0.40 -0.75 4.49 4.60 1yaaA1 SER 202 HB2 -0.09 -0.01 0.13 -0.04 3.95 3.94 1yaaA1 SER 202 HB3 -0.34 0.07 0.04 -0.04 3.93 3.66 1yaaA1 GLU 203 H 0.05 0.08 -0.17 -0.55 8.60 8.02 1yaaA1 GLU 203 HA 0.09 0.14 0.43 -0.75 4.29 4.20 1yaaA1 GLU 203 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 1yaaA1 GLU 203 HB3 0.02 0.07 0.00 -0.04 1.99 2.05 1yaaA1 GLU 203 HG2 0.01 0.08 0.02 -0.04 2.34 2.40 1yaaA1 GLU 203 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 1yaaA1 GLN 204 H 0.04 0.08 -0.32 -0.55 8.47 7.72 1yaaA1 GLN 204 HA -0.04 0.11 0.52 -0.75 4.36 4.20 1yaaA1 GLN 204 HB2 -0.13 0.03 0.11 -0.04 2.15 2.12 1yaaA1 GLN 204 HB3 -0.17 0.03 0.05 -0.04 2.02 1.89 1yaaA1 GLN 204 HG2 -0.06 0.07 0.02 -0.04 2.40 2.39 1yaaA1 GLN 204 HG3 -0.04 -0.07 0.05 -0.04 2.39 2.29 1yaaA1 GLN 204 HE21 -0.08 0.12 0.11 -0.04 6.97 7.08 1yaaA1 GLN 204 HE22 -0.05 -0.37 0.21 -0.04 7.69 7.43 1yaaA1 TRP 205 H 0.26 0.51 -0.21 -0.55 7.97 7.98 1yaaA1 TRP 205 HA 0.07 0.02 0.36 -0.75 4.62 4.31 1yaaA1 TRP 205 HB2 0.29 0.11 0.10 -0.04 3.23 3.69 1yaaA1 TRP 205 HB3 0.14 -0.00 -0.07 -0.04 3.23 3.26 1yaaA1 TRP 205 HD1 0.25 -0.00 -0.18 -0.04 7.22 7.25 1yaaA1 TRP 205 HE1 0.24 0.02 0.06 -0.04 10.20 10.47 1yaaA1 TRP 205 HE3 0.12 -0.05 0.05 -0.04 7.59 7.66 1yaaA1 TRP 205 HZ2 0.35 0.22 0.04 -0.04 7.44 8.00 1yaaA1 TRP 205 HZ3 0.19 0.03 -0.08 -0.04 7.13 7.22 1yaaA1 TRP 205 HH2 0.36 -0.09 -0.09 -0.04 7.19 7.33 1yaaA1 VAL 206 H 0.27 0.31 -0.37 -0.55 8.24 7.90 1yaaA1 VAL 206 HA 0.14 0.04 0.36 -0.75 4.13 3.92 1yaaA1 VAL 206 HB 0.10 0.18 0.13 -0.04 2.12 2.49 1yaaA1 VAL 206 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 1yaaA1 VAL 206 HG23 0.19 0.06 0.06 -0.04 0.95 1.21 1yaaA1 GLN 207 H 0.04 0.27 -0.30 -0.55 8.47 7.93 1yaaA1 GLN 207 HA -0.02 0.07 0.39 -0.75 4.36 4.04 1yaaA1 GLN 207 HB2 -0.08 0.10 0.12 -0.04 2.15 2.25 1yaaA1 GLN 207 HB3 -0.08 -0.01 0.00 -0.04 2.02 1.89 1yaaA1 GLN 207 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 1yaaA1 GLN 207 HG3 -0.00 0.15 0.11 -0.04 2.39 2.61 1yaaA1 GLN 207 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.82 1yaaA1 GLN 207 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1yaaA1 ILE 208 H -0.06 0.42 -0.11 -0.55 8.25 7.96 1yaaA1 ILE 208 HA -0.33 0.05 0.42 -0.75 4.18 3.57 1yaaA1 ILE 208 HB 0.07 0.05 0.14 -0.04 1.89 2.12 1yaaA1 ILE 208 HG12 -1.13 -0.01 -0.03 -0.04 1.49 0.29 1yaaA1 ILE 208 HG13 -0.39 0.07 0.04 -0.04 1.21 0.89 1yaaA1 ILE 208 HG23 -0.26 -0.00 -0.14 -0.04 0.93 0.48 1yaaA1 ILE 208 HD13 -0.58 -0.04 -0.13 -0.04 0.88 0.09 1yaaA1 VAL 209 H 0.13 0.61 -0.13 -0.55 8.24 8.30 1yaaA1 VAL 209 HA 0.06 0.04 0.35 -0.75 4.13 3.82 1yaaA1 VAL 209 HB 0.09 0.10 0.10 -0.04 2.12 2.36 1yaaA1 VAL 209 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 1yaaA1 VAL 209 HG23 0.20 -0.01 -0.03 -0.04 0.95 1.07 1yaaA1 ASP 210 H 0.00 0.46 -0.17 -0.55 8.40 8.15 1yaaA1 ASP 210 HA -0.01 0.04 0.42 -0.75 4.63 4.32 1yaaA1 ASP 210 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 1yaaA1 ASP 210 HB3 -0.03 -0.02 -0.03 -0.04 2.70 2.58 1yaaA1 ALA 211 H -0.08 0.43 -0.30 -0.55 8.40 7.90 1yaaA1 ALA 211 HA -0.08 0.04 0.45 -0.75 4.34 3.99 1yaaA1 ALA 211 HB3 -0.15 0.03 0.07 -0.04 1.41 1.33 1yaaA1 ILE 212 H -0.10 0.39 -0.20 -0.55 8.25 7.79 1yaaA1 ILE 212 HA -0.06 0.06 0.38 -0.75 4.18 3.82 1yaaA1 ILE 212 HB -0.05 0.06 0.10 -0.04 1.89 1.97 1yaaA1 ILE 212 HG12 -0.40 0.01 -0.08 -0.04 1.49 0.97 1yaaA1 ILE 212 HG13 -0.30 0.06 -0.02 -0.04 1.21 0.92 1yaaA1 ILE 212 HG23 0.04 -0.02 -0.29 -0.04 0.93 0.61 1yaaA1 ILE 212 HD13 -0.15 -0.04 -0.15 -0.04 0.88 0.51 1yaaA1 ALA 213 H -0.04 0.45 -0.24 -0.55 8.40 8.02 1yaaA1 ALA 213 HA -0.02 0.05 0.36 -0.75 4.34 3.98 1yaaA1 ALA 213 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1yaaA1 SER 214 H -0.07 0.43 -0.21 -0.55 8.46 8.06 1yaaA1 SER 214 HA -0.06 -0.00 0.39 -0.75 4.49 4.07 1yaaA1 SER 214 HB2 -0.08 0.14 0.10 -0.04 3.95 4.07 1yaaA1 SER 214 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.79 1yaaA1 LYS 215 H -0.20 0.28 -0.40 -0.55 8.42 7.56 1yaaA1 LYS 215 HA -0.20 0.15 0.83 -0.75 4.32 4.34 1yaaA1 LYS 215 HB2 -0.80 -0.02 0.05 -0.04 1.87 1.07 1yaaA1 LYS 215 HB3 -0.81 -0.01 0.12 -0.04 1.79 1.05 1yaaA1 LYS 215 HG2 -0.15 -0.09 -0.12 -0.04 1.46 1.05 1yaaA1 LYS 215 HG3 -0.12 0.06 -0.15 -0.04 1.46 1.20 1yaaA1 LYS 215 HD2 -0.11 -0.05 0.02 -0.04 1.69 1.51 1yaaA1 LYS 215 HD3 -0.05 -0.05 0.07 -0.04 1.68 1.61 1yaaA1 LYS 215 HE2 0.04 0.20 0.01 -0.04 2.99 3.20 1yaaA1 LYS 215 HE3 -0.16 -0.17 0.06 -0.04 2.99 2.68 1yaaA1 ASN 216 H -0.13 0.34 -0.33 -0.55 8.53 7.86 1yaaA1 ASN 216 HA -0.04 0.07 0.30 -0.75 4.76 4.34 1yaaA1 ASN 216 HB2 -0.06 0.09 0.02 -0.04 2.88 2.89 1yaaA1 ASN 216 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.93 1yaaA1 ASN 216 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.87 1yaaA1 ASN 216 HD22 -0.04 -0.01 -0.13 -0.04 7.74 7.52 1yaaA1 HIS 217 H -0.13 0.39 -0.15 -0.55 8.41 7.97 1yaaA1 HIS 217 HA 0.04 -0.00 0.51 -0.75 4.63 4.43 1yaaA1 HIS 217 HB2 -0.09 -0.10 0.01 -0.04 3.26 3.05 1yaaA1 HIS 217 HB3 0.08 0.06 -0.04 -0.04 3.20 3.26 1yaaA1 HIS 217 HD2 -0.37 -0.14 -0.08 -0.04 6.97 6.34 1yaaA1 HIS 217 HE1 0.06 0.19 -0.53 -0.04 7.75 7.43 1yaaA1 ILE 218 H 0.17 0.79 0.18 -0.55 8.25 8.84 1yaaA1 ILE 218 HA 0.16 0.14 0.70 -0.75 4.18 4.43 1yaaA1 ILE 218 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 1yaaA1 ILE 218 HG12 0.16 0.01 -0.05 -0.04 1.49 1.57 1yaaA1 ILE 218 HG13 0.09 0.07 -0.12 -0.04 1.21 1.21 1yaaA1 ILE 218 HG23 0.24 0.02 -0.14 -0.04 0.93 1.01 1yaaA1 ILE 218 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.89 1yaaA1 ALA 219 H 0.17 0.27 0.09 -0.55 8.40 8.38 1yaaA1 ALA 219 HA 0.01 0.17 0.90 -0.75 4.34 4.67 1yaaA1 ALA 219 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1yaaA1 LEU 220 H -0.06 0.64 0.26 -0.55 8.37 8.66 1yaaA1 LEU 220 HA 0.24 0.26 0.96 -0.75 4.35 5.06 1yaaA1 LEU 220 HB2 0.07 0.07 -0.15 -0.04 1.64 1.59 1yaaA1 LEU 220 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 1yaaA1 LEU 220 HG 0.30 0.01 -0.12 -0.04 1.64 1.79 1yaaA1 LEU 220 HD13 0.24 0.01 -0.12 -0.04 0.93 1.03 1yaaA1 LEU 220 HD23 0.19 -0.04 -0.28 -0.04 0.89 0.72 1yaaA1 PHE 221 H 0.34 0.68 0.22 -0.55 8.34 9.03 1yaaA1 PHE 221 HA 0.10 0.19 0.89 -0.75 4.62 5.05 1yaaA1 PHE 221 HB2 -0.01 0.05 0.18 -0.04 3.15 3.33 1yaaA1 PHE 221 HB3 -0.02 -0.12 -0.05 -0.04 3.06 2.83 1yaaA1 PHE 221 HD2 -0.02 0.03 -0.17 -0.04 7.28 7.07 1yaaA1 PHE 221 HE2 -0.29 0.02 -0.16 -0.04 7.38 6.90 1yaaA1 PHE 221 HZ -0.13 0.05 -0.07 -0.04 7.32 7.12 1yaaA1 ASP 222 H 0.12 0.81 0.34 -0.55 8.40 9.12 1yaaA1 ASP 222 HA 0.13 0.09 0.75 -0.75 4.63 4.84 1yaaA1 ASP 222 HB2 0.10 0.09 0.09 -0.04 2.71 2.95 1yaaA1 ASP 222 HB3 -0.04 -0.01 0.27 -0.04 2.70 2.87 1yaaA1 THR 223 H 0.06 0.89 0.31 -0.55 8.28 9.00 1yaaA1 THR 223 HA 0.07 0.01 0.92 -0.75 4.39 4.63 1yaaA1 THR 223 HB -0.04 0.02 0.25 -0.04 4.32 4.51 1yaaA1 THR 223 HG23 -0.06 -0.03 -0.01 -0.04 1.22 1.08 1yaaA1 ALA 224 H 0.01 0.28 0.06 -0.55 8.40 8.21 1yaaA1 ALA 224 HA -0.20 0.13 0.99 -0.75 4.34 4.51 1yaaA1 ALA 224 HB3 -0.37 0.02 0.05 -0.04 1.41 1.07 1yaaA1 TYR 225 H 0.10 0.06 -0.03 -0.55 8.29 7.87 1yaaA1 TYR 225 HA 0.11 0.23 0.88 -0.75 4.56 5.03 1yaaA1 TYR 225 HB2 0.08 0.12 -0.06 -0.04 3.06 3.16 1yaaA1 TYR 225 HB3 0.12 -0.12 0.13 -0.04 2.98 3.07 1yaaA1 TYR 225 HD2 -0.16 -0.00 -0.03 -0.04 7.15 6.91 1yaaA1 TYR 225 HE2 -0.22 0.01 -0.02 -0.04 6.85 6.59 1yaaA1 GLN 226 H 0.04 0.17 -0.13 -0.55 8.47 8.00 1yaaA1 GLN 226 HA 0.06 -0.00 0.36 -0.75 4.36 4.03 1yaaA1 GLN 226 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.10 1yaaA1 GLN 226 HB3 -0.02 0.05 0.05 -0.04 2.02 2.05 1yaaA1 GLN 226 HG2 -0.04 -0.05 -0.11 -0.04 2.40 2.16 1yaaA1 GLN 226 HG3 -0.04 0.05 -0.18 -0.04 2.39 2.17 1yaaA1 GLN 226 HE21 -0.04 0.30 -0.27 -0.04 6.97 6.92 1yaaA1 GLN 226 HE22 -0.06 0.40 0.00 -0.04 7.69 7.99 1yaaA1 GLY 227 H 0.02 0.03 0.19 -0.55 8.43 8.12 1yaaA1 GLY 227 HA2 -0.15 -0.07 0.02 -0.51 4.01 3.30 1yaaA1 GLY 227 HA3 -0.21 0.30 0.72 -0.51 4.01 4.31 1yaaA1 PHE 228 H 0.21 0.50 0.03 -0.55 8.34 8.53 1yaaA1 PHE 228 HA -0.01 0.30 0.86 -0.75 4.62 5.02 1yaaA1 PHE 228 HB2 0.16 0.06 0.07 -0.04 3.15 3.40 1yaaA1 PHE 228 HB3 0.01 -0.03 -0.07 -0.04 3.06 2.94 1yaaA1 PHE 228 HD2 0.06 -0.01 -0.13 -0.04 7.28 7.16 1yaaA1 PHE 228 HE2 0.02 -0.01 -0.50 -0.04 7.38 6.85 1yaaA1 PHE 228 HZ -0.00 0.06 -0.07 -0.04 7.32 7.27 1yaaA1 ALA 229 H 0.14 0.02 0.12 -0.55 8.40 8.13 1yaaA1 ALA 229 HA 0.09 0.08 0.57 -0.75 4.34 4.33 1yaaA1 ALA 229 HB3 0.11 -0.02 0.13 -0.04 1.41 1.59 1yaaA1 THR 230 H 0.03 -0.10 -0.01 -0.55 8.28 7.64 1yaaA1 THR 230 HA 0.02 0.38 0.91 -0.75 4.39 4.95 1yaaA1 THR 230 HB -0.01 0.10 0.11 -0.04 4.32 4.48 1yaaA1 THR 230 HG23 0.03 0.01 -0.09 -0.04 1.22 1.14 1yaaA1 GLY 231 H -0.04 -0.14 -0.45 -0.55 8.43 7.26 1yaaA1 GLY 231 HA2 -0.17 0.45 0.28 -0.51 4.01 4.07 1yaaA1 GLY 231 HA3 -0.10 0.17 0.46 -0.51 4.01 4.03 1yaaA1 ASP 232 H -0.07 -0.07 -0.40 -0.55 8.40 7.31 1yaaA1 ASP 232 HA -0.16 0.25 0.84 -0.75 4.63 4.81 1yaaA1 ASP 232 HB2 -0.08 0.23 -0.10 -0.04 2.71 2.72 1yaaA1 ASP 232 HB3 -0.06 -0.08 0.03 -0.04 2.70 2.55 1yaaA1 LEU 233 H -0.22 0.30 0.07 -0.55 8.37 7.98 1yaaA1 LEU 233 HA -0.11 -0.04 0.25 -0.75 4.35 3.70 1yaaA1 LEU 233 HB2 -0.19 0.00 0.12 -0.04 1.64 1.53 1yaaA1 LEU 233 HB3 -0.07 0.15 -0.07 -0.04 1.64 1.60 1yaaA1 LEU 233 HG -0.34 0.01 -0.01 -0.04 1.64 1.26 1yaaA1 LEU 233 HD13 -0.14 0.03 -0.03 -0.04 0.93 0.74 1yaaA1 LEU 233 HD23 -0.19 -0.02 -0.21 -0.04 0.89 0.42 1yaaA1 ASP 234 H -0.10 0.11 -0.08 -0.55 8.40 7.79 1yaaA1 ASP 234 HA -0.04 0.22 0.43 -0.75 4.63 4.48 1yaaA1 ASP 234 HB2 -0.05 -0.05 0.07 -0.04 2.71 2.64 1yaaA1 ASP 234 HB3 -0.03 0.07 -0.02 -0.04 2.70 2.69 1yaaA1 LYS 235 H -0.05 0.05 -0.24 -0.55 8.42 7.63 1yaaA1 LYS 235 HA -0.00 0.10 0.34 -0.75 4.32 4.01 1yaaA1 LYS 235 HB2 -0.04 -0.00 0.08 -0.04 1.87 1.87 1yaaA1 LYS 235 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1yaaA1 LYS 235 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1yaaA1 LYS 235 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.44 1yaaA1 LYS 235 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 1yaaA1 LYS 235 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.63 1yaaA1 LYS 235 HE2 -0.03 0.04 0.01 -0.04 2.99 2.96 1yaaA1 LYS 235 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 1yaaA1 ASP 236 H -0.02 0.41 -0.31 -0.55 8.40 7.93 1yaaA1 ASP 236 HA 0.05 0.10 0.58 -0.75 4.63 4.61 1yaaA1 ASP 236 HB2 -0.02 0.18 0.11 -0.04 2.71 2.94 1yaaA1 ASP 236 HB3 0.03 -0.07 0.08 -0.04 2.70 2.71 1yaaA1 ALA 237 H -0.03 0.45 -0.28 -0.55 8.40 7.99 1yaaA1 ALA 237 HA -0.14 0.02 0.76 -0.75 4.34 4.22 1yaaA1 ALA 237 HB3 -0.12 0.07 0.18 -0.04 1.41 1.50 1yaaA1 TYR 238 H 0.05 0.26 -0.42 -0.55 8.29 7.63 1yaaA1 TYR 238 HA -0.13 0.08 0.33 -0.75 4.56 4.09 1yaaA1 TYR 238 HB2 -0.05 0.10 0.15 -0.04 3.06 3.21 1yaaA1 TYR 238 HB3 -0.08 0.00 0.15 -0.04 2.98 3.01 1yaaA1 TYR 238 HD2 -0.05 0.01 -0.03 -0.04 7.15 7.05 1yaaA1 TYR 238 HE2 0.09 0.04 0.01 -0.04 6.85 6.95 1yaaA1 ALA 239 H -0.32 0.22 -0.07 -0.55 8.40 7.68 1yaaA1 ALA 239 HA -0.85 0.06 0.43 -0.75 4.34 3.23 1yaaA1 ALA 239 HB3 -1.55 0.03 0.08 -0.04 1.41 -0.07 1yaaA1 VAL 240 H -0.61 0.14 -0.28 -0.55 8.24 6.94 1yaaA1 VAL 240 HA -1.85 0.05 0.39 -0.75 4.13 1.96 1yaaA1 VAL 240 HB -0.49 0.20 0.09 -0.04 2.12 1.87 1yaaA1 VAL 240 HG13 -0.58 -0.00 -0.16 -0.04 0.97 0.19 1yaaA1 VAL 240 HG23 -0.59 -0.03 -0.01 -0.04 0.95 0.28 1yaaA1 ARG 241 H -0.38 0.59 -0.04 -0.55 8.46 8.08 1yaaA1 ARG 241 HA -0.15 0.02 0.43 -0.75 4.34 3.89 1yaaA1 ARG 241 HB2 -0.20 0.04 0.12 -0.04 1.90 1.81 1yaaA1 ARG 241 HB3 -0.11 -0.06 0.05 -0.04 1.80 1.65 1yaaA1 ARG 241 HG2 -0.09 0.10 0.11 -0.04 1.67 1.74 1yaaA1 ARG 241 HG3 -0.20 0.14 0.14 -0.04 1.67 1.71 1yaaA1 ARG 241 HD2 -0.07 -0.08 -0.15 -0.04 3.22 2.88 1yaaA1 ARG 241 HD3 -0.05 -0.08 -0.05 -0.04 3.22 3.00 1yaaA1 LEU 242 H -0.46 0.52 -0.17 -0.55 8.37 7.71 1yaaA1 LEU 242 HA -0.20 0.01 0.39 -0.75 4.35 3.80 1yaaA1 LEU 242 HB2 -0.73 0.03 0.09 -0.04 1.64 0.99 1yaaA1 LEU 242 HB3 -0.43 0.09 0.14 -0.04 1.64 1.40 1yaaA1 LEU 242 HG -0.09 0.01 -0.18 -0.04 1.64 1.34 1yaaA1 LEU 242 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1yaaA1 LEU 242 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.60 1yaaA1 GLY 242 H -0.28 0.50 -0.20 -0.55 8.43 7.90 1yaaA1 GLY 242 HA2 0.07 0.01 0.35 -0.51 4.01 3.92 1yaaA1 GLY 242 HA3 0.13 0.06 0.30 -0.51 4.01 3.99 1yaaA1 VAL 242 H -0.10 0.60 -0.07 -0.55 8.24 8.12 1yaaA1 VAL 242 HA 0.06 0.08 0.33 -0.75 4.13 3.84 1yaaA1 VAL 242 HB 0.07 -0.05 0.07 -0.04 2.12 2.18 1yaaA1 VAL 242 HG13 0.16 0.10 0.01 -0.04 0.97 1.21 1yaaA1 VAL 242 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1yaaA1 GLU 242 H -0.05 0.37 -0.42 -0.55 8.60 7.96 1yaaA1 GLU 242 HA -0.02 -0.00 0.49 -0.75 4.29 4.00 1yaaA1 GLU 242 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.12 1yaaA1 GLU 242 HB3 -0.05 0.12 0.23 -0.04 1.99 2.25 1yaaA1 GLU 242 HG2 -0.02 0.03 -0.30 -0.04 2.34 2.01 1yaaA1 GLU 242 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 1yaaA1 LYS 243 H -0.02 0.60 0.10 -0.55 8.42 8.55 1yaaA1 LYS 243 HA -0.00 0.06 0.52 -0.75 4.32 4.15 1yaaA1 LYS 243 HB2 0.00 0.08 0.09 -0.04 1.87 2.00 1yaaA1 LYS 243 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1yaaA1 LYS 243 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1yaaA1 LYS 243 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.45 1yaaA1 LYS 243 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1yaaA1 LYS 243 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1yaaA1 LYS 243 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1yaaA1 LYS 243 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1yaaA1 LEU 244 H 0.03 0.49 -0.23 -0.55 8.37 8.11 1yaaA1 LEU 244 HA 0.03 0.13 0.84 -0.75 4.35 4.59 1yaaA1 LEU 244 HB2 0.08 0.12 0.06 -0.04 1.64 1.86 1yaaA1 LEU 244 HB3 0.07 0.02 0.19 -0.04 1.64 1.87 1yaaA1 LEU 244 HG 0.06 -0.06 -0.05 -0.04 1.64 1.55 1yaaA1 LEU 244 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.92 1yaaA1 LEU 244 HD23 0.04 0.03 -0.10 -0.04 0.89 0.81 1yaaA1 SER 245 H 0.01 0.32 -0.35 -0.55 8.46 7.90 1yaaA1 SER 245 HA 0.01 0.12 0.31 -0.75 4.49 4.18 1yaaA1 SER 245 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.91 1yaaA1 SER 245 HB3 -0.01 0.19 0.19 -0.04 3.93 4.26 1yaaA1 THR 246 H 0.01 0.13 -0.38 -0.55 8.28 7.49 1yaaA1 THR 246 HA 0.00 0.15 0.97 -0.75 4.39 4.76 1yaaA1 THR 246 HB 0.00 0.01 0.15 -0.04 4.32 4.44 1yaaA1 THR 246 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1yaaA1 VAL 247 H 0.02 0.22 -0.18 -0.55 8.24 7.74 1yaaA1 VAL 247 HA 0.01 0.23 1.17 -0.75 4.13 4.78 1yaaA1 VAL 247 HB -0.00 0.02 0.06 -0.04 2.12 2.16 1yaaA1 VAL 247 HG13 0.01 -0.07 0.14 -0.04 0.97 1.01 1yaaA1 VAL 247 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 1yaaA1 SER 248 H 0.05 0.51 0.26 -0.55 8.46 8.72 1yaaA1 SER 248 HA 0.06 0.11 0.63 -0.75 4.49 4.54 1yaaA1 SER 248 HB2 0.12 -0.01 -0.01 -0.04 3.95 4.01 1yaaA1 SER 248 HB3 0.07 0.13 -0.36 -0.04 3.93 3.72 1yaaA1 PRO 249 HA 0.04 0.26 0.51 -0.51 4.44 4.74 1yaaA1 PRO 249 HB2 0.28 -0.01 -0.01 -0.04 2.28 2.49 1yaaA1 PRO 249 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.91 1yaaA1 PRO 249 HG2 0.15 0.05 0.04 -0.04 2.03 2.23 1yaaA1 PRO 249 HG3 0.07 -0.06 0.05 -0.04 2.03 2.05 1yaaA1 PRO 249 HD2 0.19 0.12 0.17 -0.04 3.68 4.12 1yaaA1 PRO 249 HD3 0.09 0.18 0.20 -0.04 3.65 4.07 1yaaA1 VAL 250 H 0.05 0.52 0.28 -0.55 8.24 8.53 1yaaA1 VAL 250 HA 0.30 0.24 0.91 -0.75 4.13 4.83 1yaaA1 VAL 250 HB 0.15 -0.13 0.15 -0.04 2.12 2.24 1yaaA1 VAL 250 HG13 0.32 -0.02 -0.17 -0.04 0.97 1.05 1yaaA1 VAL 250 HG23 0.14 0.04 -0.10 -0.04 0.95 0.99 1yaaA1 PHE 251 H 0.57 0.63 0.34 -0.55 8.34 9.33 1yaaA1 PHE 251 HA -0.04 0.24 0.91 -0.75 4.62 4.98 1yaaA1 PHE 251 HB2 0.23 -0.04 0.17 -0.04 3.15 3.47 1yaaA1 PHE 251 HB3 0.21 -0.05 -0.03 -0.04 3.06 3.14 1yaaA1 PHE 251 HD2 0.41 0.04 -0.09 -0.04 7.28 7.60 1yaaA1 PHE 251 HE2 0.06 0.05 -0.11 -0.04 7.38 7.34 1yaaA1 PHE 251 HZ 0.08 0.03 -0.11 -0.04 7.32 7.28 1yaaA1 VAL 252 H -0.15 0.75 0.30 -0.55 8.24 8.60 1yaaA1 VAL 252 HA 0.16 0.21 1.10 -0.75 4.13 4.85 1yaaA1 VAL 252 HB 0.05 -0.06 0.10 -0.04 2.12 2.18 1yaaA1 VAL 252 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.60 1yaaA1 VAL 252 HG23 -0.09 0.02 -0.28 -0.04 0.95 0.57 1yaaA1 CYS 253 H 0.16 0.60 0.23 -0.55 8.50 8.93 1yaaA1 CYS 253 HA 0.16 0.21 0.94 -0.75 4.58 5.13 1yaaA1 CYS 253 HB2 0.17 -0.11 0.19 -0.04 2.97 3.18 1yaaA1 CYS 253 HB3 0.18 -0.01 0.00 -0.04 2.97 3.11 1yaaA1 GLN 254 H 0.09 0.79 0.30 -0.55 8.47 9.11 1yaaA1 GLN 254 HA -0.04 0.26 1.05 -0.75 4.36 4.87 1yaaA1 GLN 254 HB2 0.09 0.03 -0.08 -0.04 2.15 2.15 1yaaA1 GLN 254 HB3 0.11 -0.01 0.11 -0.04 2.02 2.19 1yaaA1 GLN 254 HG2 -0.43 -0.07 -0.29 -0.04 2.40 1.57 1yaaA1 GLN 254 HG3 -0.21 0.01 0.01 -0.04 2.39 2.16 1yaaA1 GLN 254 HE21 0.04 0.28 -0.00 -0.04 6.97 7.25 1yaaA1 GLN 254 HE22 -0.17 -0.06 -0.07 -0.04 7.69 7.35 1yaaA1 SER 255 H -0.15 0.61 0.38 -0.55 8.46 8.75 1yaaA1 SER 255 HA 0.00 0.19 1.10 -0.75 4.49 5.03 1yaaA1 SER 255 HB2 -0.05 -0.10 0.04 -0.04 3.95 3.80 1yaaA1 SER 255 HB3 -0.15 0.09 0.22 -0.04 3.93 4.05 1yaaA1 PHE 256 H 0.17 0.60 0.34 -0.55 8.34 8.89 1yaaA1 PHE 256 HA 0.05 0.19 0.83 -0.75 4.62 4.93 1yaaA1 PHE 256 HB2 -0.04 0.12 0.03 -0.04 3.15 3.22 1yaaA1 PHE 256 HB3 -0.06 -0.03 0.10 -0.04 3.06 3.03 1yaaA1 PHE 256 HD2 -0.03 0.00 -0.19 -0.04 7.28 7.02 1yaaA1 PHE 256 HE2 -0.00 0.04 -0.18 -0.04 7.38 7.19 1yaaA1 PHE 256 HZ 0.04 0.02 -0.12 -0.04 7.32 7.22 1yaaA1 ALA 257 H -0.02 0.08 0.01 -0.55 8.40 7.93 1yaaA1 ALA 257 HA -0.13 -0.05 0.41 -0.75 4.34 3.82 1yaaA1 ALA 257 HB3 -0.07 0.04 0.14 -0.04 1.41 1.48 1yaaA1 LYS 258 H -0.16 0.12 -0.12 -0.55 8.42 7.70 1yaaA1 LYS 258 HA -0.35 0.22 0.89 -0.75 4.32 4.33 1yaaA1 LYS 258 HB2 -0.18 0.10 0.18 -0.04 1.87 1.93 1yaaA1 LYS 258 HB3 -0.14 0.07 0.04 -0.04 1.79 1.73 1yaaA1 LYS 258 HG2 -0.07 0.15 0.05 -0.04 1.46 1.54 1yaaA1 LYS 258 HG3 -0.06 -0.04 -0.10 -0.04 1.46 1.22 1yaaA1 LYS 258 HD2 -0.29 -0.21 0.05 -0.04 1.69 1.19 1yaaA1 LYS 258 HD3 -0.88 0.19 0.07 -0.04 1.68 1.02 1yaaA1 LYS 258 HE2 0.02 0.12 0.01 -0.04 2.99 3.09 1yaaA1 LYS 258 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1yaaA1 ASN 259 H 0.17 0.10 -0.01 -0.55 8.53 8.25 1yaaA1 ASN 259 HA 0.27 0.14 0.30 -0.75 4.76 4.71 1yaaA1 ASN 259 HB2 0.13 0.07 0.05 -0.04 2.88 3.08 1yaaA1 ASN 259 HB3 0.21 -0.01 -0.05 -0.04 2.79 2.89 1yaaA1 ASN 259 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 1yaaA1 ASN 259 HD22 0.12 0.34 0.05 -0.04 7.74 8.20 1yaaA1 ALA 260 H 0.24 0.06 -0.34 -0.55 8.40 7.82 1yaaA1 ALA 260 HA 0.44 0.21 0.80 -0.75 4.34 5.03 1yaaA1 ALA 260 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1yaaA1 GLY 261 H 0.05 0.05 -0.55 -0.55 8.43 7.43 1yaaA1 GLY 261 HA2 -0.18 0.12 0.41 -0.51 4.01 3.85 1yaaA1 GLY 261 HA3 0.14 0.05 0.40 -0.51 4.01 4.08 1yaaA1 MET 262 H -0.07 0.23 -0.18 -0.55 8.47 7.90 1yaaA1 MET 262 HA 0.04 0.21 0.56 -0.75 4.52 4.58 1yaaA1 MET 262 HB2 0.02 -0.04 -0.21 -0.04 2.15 1.88 1yaaA1 MET 262 HB3 0.03 -0.14 -0.07 -0.04 2.03 1.80 1yaaA1 MET 262 HG2 -0.05 0.11 -0.16 -0.04 2.63 2.49 1yaaA1 MET 262 HG3 -0.08 -0.03 -0.07 -0.04 2.56 2.34 1yaaA1 MET 262 HE3 -0.06 0.03 -0.14 -0.04 2.10 1.89 1yaaA1 TYR 263 H -0.37 0.42 0.02 -0.55 8.29 7.81 1yaaA1 TYR 263 HA 0.09 -0.10 0.40 -0.75 4.56 4.19 1yaaA1 TYR 263 HB2 0.10 0.03 -0.04 -0.04 3.06 3.11 1yaaA1 TYR 263 HB3 0.10 0.03 0.06 -0.04 2.98 3.13 1yaaA1 TYR 263 HD2 0.10 0.02 -0.06 -0.04 7.15 7.17 1yaaA1 TYR 263 HE2 0.13 0.06 0.05 -0.04 6.85 7.05 1yaaA1 GLY 264 H 0.26 0.19 0.15 -0.55 8.43 8.48 1yaaA1 GLY 264 HA2 0.16 0.04 0.37 -0.51 4.01 4.07 1yaaA1 GLY 264 HA3 0.15 0.07 0.38 -0.51 4.01 4.10 1yaaA1 GLU 265 H 0.12 0.65 -0.24 -0.55 8.60 8.59 1yaaA1 GLU 265 HA 0.11 0.17 0.66 -0.75 4.29 4.48 1yaaA1 GLU 265 HB2 0.06 -0.07 -0.00 -0.04 2.09 2.04 1yaaA1 GLU 265 HB3 0.09 -0.16 0.09 -0.04 1.99 1.97 1yaaA1 GLU 265 HG2 0.12 0.11 0.03 -0.04 2.34 2.56 1yaaA1 GLU 265 HG3 0.09 -0.02 0.02 -0.04 2.34 2.38 1yaaA1 ARG 266 H 0.10 0.28 -0.24 -0.55 8.46 8.05 1yaaA1 ARG 266 HA 0.09 -0.05 0.19 -0.75 4.34 3.82 1yaaA1 ARG 266 HB2 0.07 0.15 0.15 -0.04 1.90 2.23 1yaaA1 ARG 266 HB3 0.08 -0.08 -0.08 -0.04 1.80 1.68 1yaaA1 ARG 266 HG2 0.09 0.12 -0.52 -0.04 1.67 1.31 1yaaA1 ARG 266 HG3 0.07 0.05 -0.10 -0.04 1.67 1.64 1yaaA1 ARG 266 HD2 0.12 0.08 -0.01 -0.04 3.22 3.37 1yaaA1 ARG 266 HD3 0.10 0.05 -0.06 -0.04 3.22 3.27 1yaaA1 VAL 267 H 0.08 0.04 -0.07 -0.55 8.24 7.74 1yaaA1 VAL 267 HA 0.06 0.34 0.90 -0.75 4.13 4.68 1yaaA1 VAL 267 HB 0.06 -0.15 -0.01 -0.04 2.12 1.98 1yaaA1 VAL 267 HG13 -0.12 0.03 -0.20 -0.04 0.97 0.64 1yaaA1 VAL 267 HG23 -0.01 0.04 -0.36 -0.04 0.95 0.57 1yaaA1 GLY 268 H 0.11 0.55 0.37 -0.55 8.43 8.92 1yaaA1 GLY 268 HA2 0.31 0.03 0.54 -0.51 4.01 4.38 1yaaA1 GLY 268 HA3 0.14 -0.06 0.26 -0.51 4.01 3.84 1yaaA1 CYS 269 H 0.11 0.55 0.26 -0.55 8.50 8.88 1yaaA1 CYS 269 HA 0.04 0.20 0.92 -0.75 4.58 4.99 1yaaA1 CYS 269 HB2 0.07 -0.10 -0.09 -0.04 2.97 2.82 1yaaA1 CYS 269 HB3 -0.37 0.16 -0.09 -0.04 2.97 2.62 1yaaA1 PHE 269 H 0.05 0.67 0.24 -0.55 8.34 8.74 1yaaA1 PHE 269 HA 0.00 0.17 1.00 -0.75 4.62 5.04 1yaaA1 PHE 269 HB2 0.02 -0.10 0.03 -0.04 3.15 3.06 1yaaA1 PHE 269 HB3 -0.04 0.02 0.10 -0.04 3.06 3.10 1yaaA1 PHE 269 HD2 0.03 -0.05 -0.13 -0.04 7.28 7.09 1yaaA1 PHE 269 HE2 0.12 -0.02 -0.16 -0.04 7.38 7.28 1yaaA1 PHE 269 HZ -0.16 0.02 -0.14 -0.04 7.32 7.00 1yaaA1 HIS 269 H -0.37 0.65 0.38 -0.55 8.41 8.53 1yaaA1 HIS 269 HA -0.14 0.39 1.10 -0.75 4.63 5.23 1yaaA1 HIS 269 HB2 -0.04 -0.08 0.09 -0.04 3.26 3.19 1yaaA1 HIS 269 HB3 0.27 0.01 -0.01 -0.04 3.20 3.43 1yaaA1 HIS 269 HD2 -0.05 -0.01 -0.18 -0.04 6.97 6.68 1yaaA1 HIS 269 HE1 0.12 0.14 -0.12 -0.04 7.75 7.85 1yaaA1 LEU 269 H -0.08 0.47 0.23 -0.55 8.37 8.44 1yaaA1 LEU 269 HA -0.36 0.30 0.91 -0.75 4.35 4.45 1yaaA1 LEU 269 HB2 -0.46 0.01 -0.24 -0.04 1.64 0.91 1yaaA1 LEU 269 HB3 -0.18 -0.07 0.12 -0.04 1.64 1.47 1yaaA1 LEU 269 HG -0.28 -0.02 -0.27 -0.04 1.64 1.02 1yaaA1 LEU 269 HD13 -1.13 0.04 -0.22 -0.04 0.93 -0.42 1yaaA1 LEU 269 HD23 -0.29 -0.00 -0.12 -0.04 0.89 0.44 1yaaA1 ALA 269 H -0.06 0.65 0.23 -0.55 8.40 8.67 1yaaA1 ALA 269 HA -0.15 0.17 0.80 -0.75 4.34 4.41 1yaaA1 ALA 269 HB3 -0.02 -0.03 0.12 -0.04 1.41 1.44 1yaaA1 LEU 270 H -0.10 0.68 0.33 -0.55 8.37 8.73 1yaaA1 LEU 270 HA -0.05 -0.03 0.44 -0.75 4.35 3.96 1yaaA1 LEU 270 HB2 -0.05 0.04 0.15 -0.04 1.64 1.74 1yaaA1 LEU 270 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 1yaaA1 LEU 270 HG -0.08 0.13 0.09 -0.04 1.64 1.73 1yaaA1 LEU 270 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1yaaA1 LEU 270 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1yaaA1 THR 271 H 0.00 0.02 0.07 -0.55 8.28 7.82 1yaaA1 THR 271 HA -0.00 0.21 0.47 -0.75 4.39 4.32 1yaaA1 THR 271 HB 0.01 0.08 -0.08 -0.04 4.32 4.30 1yaaA1 THR 271 HG23 0.03 0.04 -0.36 -0.04 1.22 0.89 1yaaA1 LYS 272 H -0.00 0.67 0.30 -0.55 8.42 8.83 1yaaA1 LYS 272 HA -0.02 0.05 0.59 -0.75 4.32 4.19 1yaaA1 LYS 272 HB2 -0.01 0.03 0.19 -0.04 1.87 2.04 1yaaA1 LYS 272 HB3 -0.01 -0.07 -0.00 -0.04 1.79 1.66 1yaaA1 LYS 272 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1yaaA1 LYS 272 HG3 -0.02 0.13 0.06 -0.04 1.46 1.59 1yaaA1 LYS 272 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1yaaA1 LYS 272 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1yaaA1 LYS 272 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1yaaA1 LYS 272 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1yaaA1 GLN 273 H -0.01 0.33 0.24 -0.55 8.47 8.49 1yaaA1 GLN 273 HA -0.00 0.08 0.44 -0.75 4.36 4.13 1yaaA1 GLN 273 HB2 0.00 -0.14 0.11 -0.04 2.15 2.08 1yaaA1 GLN 273 HB3 0.00 0.30 0.06 -0.04 2.02 2.34 1yaaA1 GLN 273 HG2 -0.00 0.17 -0.36 -0.04 2.40 2.17 1yaaA1 GLN 273 HG3 0.00 -0.24 -0.12 -0.04 2.39 1.99 1yaaA1 GLN 273 HE21 0.01 0.07 -0.05 -0.04 6.97 6.97 1yaaA1 GLN 273 HE22 0.01 -0.13 -0.03 -0.04 7.69 7.49 1yaaA1 ALA 274 H -0.00 0.23 0.16 -0.55 8.40 8.24 1yaaA1 ALA 274 HA -0.01 0.15 0.52 -0.75 4.34 4.25 1yaaA1 ALA 274 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1yaaA1 GLN 275 H -0.00 0.11 -0.40 -0.55 8.47 7.63 1yaaA1 GLN 275 HA 0.00 0.16 0.61 -0.75 4.36 4.37 1yaaA1 GLN 275 HB2 0.01 0.02 0.05 -0.04 2.15 2.18 1yaaA1 GLN 275 HB3 0.01 0.07 -0.02 -0.04 2.02 2.03 1yaaA1 GLN 275 HG2 0.01 -0.06 0.07 -0.04 2.40 2.38 1yaaA1 GLN 275 HG3 0.00 0.01 0.10 -0.04 2.39 2.46 1yaaA1 GLN 275 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 1yaaA1 GLN 275 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.62 1yaaA1 ASN 276 H -0.01 0.44 -0.31 -0.55 8.53 8.11 1yaaA1 ASN 276 HA -0.01 -0.04 0.39 -0.75 4.76 4.35 1yaaA1 ASN 276 HB2 -0.01 0.12 0.14 -0.04 2.88 3.08 1yaaA1 ASN 276 HB3 -0.02 0.05 0.03 -0.04 2.79 2.81 1yaaA1 ASN 276 HD21 -0.02 0.46 0.13 -0.04 7.03 7.56 1yaaA1 ASN 276 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.74 1yaaA1 LYS 277 H -0.01 0.23 -0.44 -0.55 8.42 7.65 1yaaA1 LYS 277 HA -0.01 0.09 0.41 -0.75 4.32 4.06 1yaaA1 LYS 277 HB2 -0.00 0.00 0.07 -0.04 1.87 1.90 1yaaA1 LYS 277 HB3 -0.01 0.03 0.10 -0.04 1.79 1.88 1yaaA1 LYS 277 HG2 -0.00 0.04 0.07 -0.04 1.46 1.52 1yaaA1 LYS 277 HG3 -0.00 0.01 -0.15 -0.04 1.46 1.27 1yaaA1 LYS 277 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 1yaaA1 LYS 277 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1yaaA1 LYS 277 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1yaaA1 LYS 277 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1yaaA1 THR 278 H -0.00 0.36 -0.22 -0.55 8.28 7.87 1yaaA1 THR 278 HA -0.00 0.20 0.94 -0.75 4.39 4.77 1yaaA1 THR 278 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1yaaA1 THR 278 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1yaaA1 ILE 279 H -0.00 0.37 0.13 -0.55 8.25 8.20 1yaaA1 ILE 279 HA 0.00 0.05 0.38 -0.75 4.18 3.86 1yaaA1 ILE 279 HB -0.00 -0.02 0.06 -0.04 1.89 1.89 1yaaA1 ILE 279 HG12 0.00 0.31 -0.23 -0.04 1.49 1.53 1yaaA1 ILE 279 HG13 0.01 -0.02 -0.18 -0.04 1.21 0.98 1yaaA1 ILE 279 HG23 0.01 0.00 -0.12 -0.04 0.93 0.79 1yaaA1 ILE 279 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 1yaaA1 LYS 280 H -0.01 0.52 -0.01 -0.55 8.42 8.37 1yaaA1 LYS 280 HA -0.02 0.00 0.42 -0.75 4.32 3.97 1yaaA1 LYS 280 HB2 -0.02 0.06 0.15 -0.04 1.87 2.01 1yaaA1 LYS 280 HB3 -0.01 0.09 0.08 -0.04 1.79 1.91 1yaaA1 LYS 280 HG2 -0.02 -0.08 -0.15 -0.04 1.46 1.17 1yaaA1 LYS 280 HG3 -0.03 -0.06 -0.05 -0.04 1.46 1.28 1yaaA1 LYS 280 HD2 -0.03 0.15 0.04 -0.04 1.69 1.81 1yaaA1 LYS 280 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1yaaA1 LYS 280 HE2 -0.04 -0.08 -0.35 -0.04 2.99 2.47 1yaaA1 LYS 280 HE3 -0.04 0.11 -0.08 -0.04 2.99 2.94 1yaaA1 PRO 281 HA 0.00 0.01 0.43 -0.51 4.44 4.37 1yaaA1 PRO 281 HB2 0.00 0.08 0.05 -0.04 2.28 2.37 1yaaA1 PRO 281 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1yaaA1 PRO 281 HG2 -0.00 0.19 0.12 -0.04 2.03 2.29 1yaaA1 PRO 281 HG3 -0.00 -0.02 0.03 -0.04 2.03 1.99 1yaaA1 PRO 281 HD2 -0.00 0.05 -0.44 -0.04 3.68 3.25 1yaaA1 PRO 281 HD3 -0.01 0.15 -0.02 -0.04 3.65 3.73 1yaaA1 ALA 282 H 0.00 0.53 -0.23 -0.55 8.40 8.16 1yaaA1 ALA 282 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1yaaA1 ALA 282 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1yaaA1 VAL 283 H 0.01 0.69 -0.04 -0.55 8.24 8.35 1yaaA1 VAL 283 HA 0.07 0.06 0.46 -0.75 4.13 3.96 1yaaA1 VAL 283 HB -0.01 0.09 0.10 -0.04 2.12 2.26 1yaaA1 VAL 283 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 1yaaA1 VAL 283 HG23 0.05 0.04 0.03 -0.04 0.95 1.02 1yaaA1 THR 284 H 0.01 0.56 -0.17 -0.55 8.28 8.13 1yaaA1 THR 284 HA 0.01 -0.01 0.42 -0.75 4.39 4.06 1yaaA1 THR 284 HB 0.01 0.09 0.12 -0.04 4.32 4.50 1yaaA1 THR 284 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 1yaaA1 SER 285 H 0.02 0.56 -0.20 -0.55 8.46 8.29 1yaaA1 SER 285 HA 0.02 -0.01 0.43 -0.75 4.49 4.17 1yaaA1 SER 285 HB2 0.02 -0.07 0.09 -0.04 3.95 3.95 1yaaA1 SER 285 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 1yaaA1 GLN 286 H 0.07 0.32 -0.46 -0.55 8.47 7.85 1yaaA1 GLN 286 HA 0.11 0.06 0.55 -0.75 4.36 4.33 1yaaA1 GLN 286 HB2 0.21 0.20 0.20 -0.04 2.15 2.72 1yaaA1 GLN 286 HB3 0.37 -0.03 0.01 -0.04 2.02 2.32 1yaaA1 GLN 286 HG2 0.08 0.23 0.10 -0.04 2.40 2.77 1yaaA1 GLN 286 HG3 0.05 -0.03 0.01 -0.04 2.39 2.37 1yaaA1 GLN 286 HE21 0.17 -0.02 -0.01 -0.04 6.97 7.07 1yaaA1 GLN 286 HE22 0.07 0.00 -0.02 -0.04 7.69 7.71 1yaaA1 LEU 287 H 0.06 0.50 -0.06 -0.55 8.37 8.31 1yaaA1 LEU 287 HA 0.00 0.04 0.42 -0.75 4.35 4.06 1yaaA1 LEU 287 HB2 -0.01 0.15 0.16 -0.04 1.64 1.89 1yaaA1 LEU 287 HB3 -0.05 -0.05 -0.11 -0.04 1.64 1.39 1yaaA1 LEU 287 HG -0.29 -0.07 -0.06 -0.04 1.64 1.18 1yaaA1 LEU 287 HD13 -0.29 0.01 -0.05 -0.04 0.93 0.55 1yaaA1 LEU 287 HD23 -0.00 0.03 -0.14 -0.04 0.89 0.74 1yaaA1 ALA 288 H 0.02 0.39 -0.34 -0.55 8.40 7.93 1yaaA1 ALA 288 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1yaaA1 ALA 288 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1yaaA1 LYS 289 H 0.02 0.36 -0.34 -0.55 8.42 7.91 1yaaA1 LYS 289 HA 0.00 0.01 0.45 -0.75 4.32 4.03 1yaaA1 LYS 289 HB2 0.03 0.13 0.18 -0.04 1.87 2.17 1yaaA1 LYS 289 HB3 0.03 0.13 0.12 -0.04 1.79 2.03 1yaaA1 LYS 289 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 1yaaA1 LYS 289 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.36 1yaaA1 LYS 289 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1yaaA1 LYS 289 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1yaaA1 LYS 289 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1yaaA1 LYS 289 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1yaaA1 ILE 290 H 0.01 0.39 -0.19 -0.55 8.25 7.92 1yaaA1 ILE 290 HA -0.02 0.06 0.31 -0.75 4.18 3.77 1yaaA1 ILE 290 HB -0.04 0.10 0.11 -0.04 1.89 2.02 1yaaA1 ILE 290 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.39 1yaaA1 ILE 290 HG13 0.03 0.21 0.08 -0.04 1.21 1.50 1yaaA1 ILE 290 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1yaaA1 ILE 290 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.78 1yaaA1 ILE 291 H -0.01 0.39 -0.31 -0.55 8.25 7.77 1yaaA1 ILE 291 HA 0.00 -0.03 0.35 -0.75 4.18 3.75 1yaaA1 ILE 291 HB -0.01 0.09 0.11 -0.04 1.89 2.04 1yaaA1 ILE 291 HG12 -0.01 -0.13 -0.02 -0.04 1.49 1.29 1yaaA1 ILE 291 HG13 -0.03 0.25 0.09 -0.04 1.21 1.48 1yaaA1 ILE 291 HG23 0.00 0.03 -0.27 -0.04 0.93 0.66 1yaaA1 ILE 291 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1yaaA1 ARG 292 H -0.01 0.65 -0.03 -0.55 8.46 8.52 1yaaA1 ARG 292 HA -0.03 0.07 0.59 -0.75 4.34 4.22 1yaaA1 ARG 292 HB2 -0.02 0.00 0.21 -0.04 1.90 2.04 1yaaA1 ARG 292 HB3 -0.01 0.07 0.23 -0.04 1.80 2.05 1yaaA1 ARG 292 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.56 1yaaA1 ARG 292 HG3 -0.03 0.02 -0.24 -0.04 1.67 1.38 1yaaA1 ARG 292 HD2 -0.05 -0.05 0.16 -0.04 3.22 3.23 1yaaA1 ARG 292 HD3 -0.06 0.06 0.13 -0.04 3.22 3.31 1yaaA1 SER 293 H -0.01 0.64 -0.19 -0.55 8.46 8.36 1yaaA1 SER 293 HA -0.01 0.09 0.60 -0.75 4.49 4.41 1yaaA1 SER 293 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.99 1yaaA1 SER 293 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 1yaaA1 GLU 294 H 0.01 0.20 -0.45 -0.55 8.60 7.80 1yaaA1 GLU 294 HA 0.02 0.19 1.02 -0.75 4.29 4.76 1yaaA1 GLU 294 HB2 0.05 0.03 0.16 -0.04 2.09 2.28 1yaaA1 GLU 294 HB3 0.06 -0.10 -0.01 -0.04 1.99 1.90 1yaaA1 GLU 294 HG2 0.04 0.02 -0.11 -0.04 2.34 2.26 1yaaA1 GLU 294 HG3 0.02 0.19 -0.09 -0.04 2.34 2.42 1yaaA1 VAL 295 H 0.01 0.53 0.24 -0.55 8.24 8.48 1yaaA1 VAL 295 HA 0.01 0.20 0.92 -0.75 4.13 4.51 1yaaA1 VAL 295 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 1yaaA1 VAL 295 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1yaaA1 VAL 295 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.77 1yaaA1 SER 296 H -0.01 0.26 0.13 -0.55 8.46 8.30 1yaaA1 SER 296 HA -0.04 0.08 0.56 -0.75 4.49 4.34 1yaaA1 SER 296 HB2 -0.04 0.00 -0.16 -0.04 3.95 3.71 1yaaA1 SER 296 HB3 -0.04 0.12 0.24 -0.04 3.93 4.21 1yaaA1 ASN 297 H -0.01 0.76 0.28 -0.55 8.53 9.02 1yaaA1 ASN 297 HA -0.00 0.16 0.40 -0.75 4.76 4.55 1yaaA1 ASN 297 HB2 0.01 0.03 -0.07 -0.04 2.88 2.81 1yaaA1 ASN 297 HB3 -0.06 0.02 -0.10 -0.04 2.79 2.61 1yaaA1 ASN 297 HD21 0.25 -0.06 -0.04 -0.04 7.03 7.14 1yaaA1 ASN 297 HD22 0.11 0.10 -0.24 -0.04 7.74 7.66 1yaaA1 PRO 298 HA 0.04 0.13 0.53 -0.51 4.44 4.64 1yaaA1 PRO 298 HB2 0.04 0.03 -0.10 -0.04 2.28 2.20 1yaaA1 PRO 298 HB3 0.04 0.01 -0.14 -0.04 2.02 1.89 1yaaA1 PRO 298 HG2 0.03 -0.06 -0.06 -0.04 2.03 1.90 1yaaA1 PRO 298 HG3 0.03 -0.05 -0.13 -0.04 2.03 1.84 1yaaA1 PRO 298 HD2 0.02 0.21 0.11 -0.04 3.68 3.98 1yaaA1 PRO 298 HD3 0.02 0.30 0.05 -0.04 3.65 3.98 1yaaA1 PRO 299 HA 0.07 0.03 0.43 -0.51 4.44 4.46 1yaaA1 PRO 299 HB2 0.06 -0.02 0.13 -0.04 2.28 2.41 1yaaA1 PRO 299 HB3 0.08 -0.01 0.12 -0.04 2.02 2.17 1yaaA1 PRO 299 HG2 0.06 0.09 0.14 -0.04 2.03 2.28 1yaaA1 PRO 299 HG3 0.06 0.07 0.12 -0.04 2.03 2.24 1yaaA1 PRO 299 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 1yaaA1 PRO 299 HD3 0.05 0.17 0.22 -0.04 3.65 4.05 1yaaA1 ALA 300 H 0.09 0.16 0.21 -0.55 8.40 8.32 1yaaA1 ALA 300 HA 0.05 0.11 0.52 -0.75 4.34 4.27 1yaaA1 ALA 300 HB3 0.07 0.04 0.09 -0.04 1.41 1.58 1yaaA1 TYR 301 H 0.23 0.15 0.10 -0.55 8.29 8.21 1yaaA1 TYR 301 HA 0.05 0.12 0.42 -0.75 4.56 4.39 1yaaA1 TYR 301 HB2 0.11 0.07 0.15 -0.04 3.06 3.35 1yaaA1 TYR 301 HB3 0.07 -0.02 0.10 -0.04 2.98 3.09 1yaaA1 TYR 301 HD2 0.13 0.01 -0.03 -0.04 7.15 7.21 1yaaA1 TYR 301 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.80 1yaaA1 GLY 302 H 0.11 0.21 -0.13 -0.55 8.43 8.08 1yaaA1 GLY 302 HA2 -0.12 0.07 0.38 -0.51 4.01 3.82 1yaaA1 GLY 302 HA3 -0.00 0.09 0.20 -0.51 4.01 3.78 1yaaA1 ALA 303 H -0.03 0.30 -0.37 -0.55 8.40 7.76 1yaaA1 ALA 303 HA -0.14 -0.03 0.42 -0.75 4.34 3.83 1yaaA1 ALA 303 HB3 -0.04 0.08 0.12 -0.04 1.41 1.52 1yaaA1 LYS 304 H -0.09 0.43 -0.19 -0.55 8.42 8.01 1yaaA1 LYS 304 HA -0.10 0.00 0.46 -0.75 4.32 3.93 1yaaA1 LYS 304 HB2 -0.12 0.17 0.15 -0.04 1.87 2.03 1yaaA1 LYS 304 HB3 -0.09 -0.01 -0.01 -0.04 1.79 1.64 1yaaA1 LYS 304 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1yaaA1 LYS 304 HG3 -0.02 0.10 0.05 -0.04 1.46 1.55 1yaaA1 LYS 304 HD2 0.09 -0.03 -0.11 -0.04 1.69 1.59 1yaaA1 LYS 304 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 1yaaA1 LYS 304 HE2 -0.03 0.13 0.02 -0.04 2.99 3.07 1yaaA1 LYS 304 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1yaaA1 ILE 305 H -0.26 0.39 -0.18 -0.55 8.25 7.64 1yaaA1 ILE 305 HA -0.23 0.09 0.32 -0.75 4.18 3.61 1yaaA1 ILE 305 HB -0.24 -0.00 0.12 -0.04 1.89 1.73 1yaaA1 ILE 305 HG12 -0.48 0.34 0.15 -0.04 1.49 1.47 1yaaA1 ILE 305 HG13 -0.34 -0.06 -0.00 -0.04 1.21 0.76 1yaaA1 ILE 305 HG23 -0.20 -0.02 -0.09 -0.04 0.93 0.59 1yaaA1 ILE 305 HD13 -0.56 -0.00 -0.04 -0.04 0.88 0.24 1yaaA1 VAL 306 H -0.28 0.49 -0.04 -0.55 8.24 7.85 1yaaA1 VAL 306 HA -0.45 0.02 0.37 -0.75 4.13 3.31 1yaaA1 VAL 306 HB -0.48 0.08 0.06 -0.04 2.12 1.74 1yaaA1 VAL 306 HG13 -1.20 -0.01 -0.15 -0.04 0.97 -0.44 1yaaA1 VAL 306 HG23 -0.39 0.01 0.01 -0.04 0.95 0.53 1yaaA1 ALA 307 H -0.24 0.50 -0.36 -0.55 8.40 7.75 1yaaA1 ALA 307 HA -0.19 0.01 0.27 -0.75 4.34 3.68 1yaaA1 ALA 307 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.26 1yaaA1 LYS 308 H -0.17 0.58 -0.25 -0.55 8.42 8.02 1yaaA1 LYS 308 HA -0.10 -0.00 0.31 -0.75 4.32 3.77 1yaaA1 LYS 308 HB2 -0.12 0.15 0.16 -0.04 1.87 2.02 1yaaA1 LYS 308 HB3 -0.15 0.06 0.14 -0.04 1.79 1.80 1yaaA1 LYS 308 HG2 -0.09 0.04 0.06 -0.04 1.46 1.43 1yaaA1 LYS 308 HG3 -0.09 -0.07 -0.04 -0.04 1.46 1.22 1yaaA1 LYS 308 HD2 -0.07 -0.03 0.00 -0.04 1.69 1.56 1yaaA1 LYS 308 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.57 1yaaA1 LYS 308 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1yaaA1 LYS 308 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.84 1yaaA1 LEU 309 H -0.24 0.48 -0.25 -0.55 8.37 7.80 1yaaA1 LEU 309 HA -0.17 -0.03 0.29 -0.75 4.35 3.69 1yaaA1 LEU 309 HB2 -0.45 0.15 0.18 -0.04 1.64 1.48 1yaaA1 LEU 309 HB3 -0.50 -0.05 -0.12 -0.04 1.64 0.93 1yaaA1 LEU 309 HG -0.29 0.09 -0.07 -0.04 1.64 1.33 1yaaA1 LEU 309 HD13 -0.67 -0.04 -0.06 -0.04 0.93 0.12 1yaaA1 LEU 309 HD23 -0.17 -0.03 -0.24 -0.04 0.89 0.41 1yaaA1 LEU 310 H -0.27 0.59 -0.09 -0.55 8.37 8.05 1yaaA1 LEU 310 HA -0.07 -0.02 0.32 -0.75 4.35 3.83 1yaaA1 LEU 310 HB2 -0.15 0.14 0.10 -0.04 1.64 1.68 1yaaA1 LEU 310 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1yaaA1 LEU 310 HG 0.02 -0.02 -0.08 -0.04 1.64 1.51 1yaaA1 LEU 310 HD13 -0.57 0.05 -0.06 -0.04 0.93 0.31 1yaaA1 LEU 310 HD23 -0.11 -0.04 -0.22 -0.04 0.89 0.48 1yaaA1 GLU 311 H -0.09 0.42 -0.33 -0.55 8.60 8.06 1yaaA1 GLU 311 HA -0.02 0.15 0.77 -0.75 4.29 4.43 1yaaA1 GLU 311 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.08 1yaaA1 GLU 311 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 1yaaA1 GLU 311 HG2 -0.07 0.21 0.03 -0.04 2.34 2.46 1yaaA1 GLU 311 HG3 -0.05 -0.03 -0.19 -0.04 2.34 2.03 1yaaA1 THR 312 H -0.06 0.42 -0.27 -0.55 8.28 7.82 1yaaA1 THR 312 HA -0.02 0.21 0.96 -0.75 4.39 4.78 1yaaA1 THR 312 HB -0.05 -0.11 0.22 -0.04 4.32 4.34 1yaaA1 THR 312 HG23 -0.03 -0.04 0.01 -0.04 1.22 1.12 1yaaA1 PRO 313 HA 0.02 0.07 0.36 -0.51 4.44 4.38 1yaaA1 PRO 313 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1yaaA1 PRO 313 HB3 0.02 0.08 0.10 -0.04 2.02 2.17 1yaaA1 PRO 313 HG2 -0.00 -0.05 0.11 -0.04 2.03 2.05 1yaaA1 PRO 313 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1yaaA1 PRO 313 HD2 -0.01 0.18 0.33 -0.04 3.68 4.14 1yaaA1 PRO 313 HD3 0.00 0.23 0.06 -0.04 3.65 3.90 1yaaA1 GLU 314 H -0.00 0.18 -0.07 -0.55 8.60 8.16 1yaaA1 GLU 314 HA 0.01 0.08 0.47 -0.75 4.29 4.10 1yaaA1 GLU 314 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 1yaaA1 GLU 314 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 1yaaA1 GLU 314 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1yaaA1 GLU 314 HG3 -0.01 0.03 -0.17 -0.04 2.34 2.15 1yaaA1 LEU 315 H -0.02 0.26 -0.18 -0.55 8.37 7.89 1yaaA1 LEU 315 HA -0.01 0.00 0.51 -0.75 4.35 4.09 1yaaA1 LEU 315 HB2 -0.05 0.32 0.22 -0.04 1.64 2.09 1yaaA1 LEU 315 HB3 -0.07 -0.07 0.04 -0.04 1.64 1.50 1yaaA1 LEU 315 HG -0.04 -0.05 -0.00 -0.04 1.64 1.51 1yaaA1 LEU 315 HD13 -0.07 0.03 -0.11 -0.04 0.93 0.74 1yaaA1 LEU 315 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.80 1yaaA1 THR 316 H -0.02 0.50 -0.06 -0.55 8.28 8.15 1yaaA1 THR 316 HA 0.04 0.00 0.57 -0.75 4.39 4.25 1yaaA1 THR 316 HB 0.00 0.16 -0.03 -0.04 4.32 4.42 1yaaA1 THR 316 HG23 0.01 0.12 -0.16 -0.04 1.22 1.15 1yaaA1 GLU 317 H -0.00 0.52 -0.13 -0.55 8.60 8.44 1yaaA1 GLU 317 HA 0.08 0.03 0.48 -0.75 4.29 4.13 1yaaA1 GLU 317 HB2 0.03 0.10 0.17 -0.04 2.09 2.35 1yaaA1 GLU 317 HB3 0.06 -0.04 0.06 -0.04 1.99 2.03 1yaaA1 GLU 317 HG2 0.09 -0.05 0.04 -0.04 2.34 2.38 1yaaA1 GLU 317 HG3 0.05 0.28 0.10 -0.04 2.34 2.72 1yaaA1 GLN 318 H 0.02 0.39 -0.28 -0.55 8.47 8.05 1yaaA1 GLN 318 HA 0.05 0.06 0.49 -0.75 4.36 4.20 1yaaA1 GLN 318 HB2 0.02 0.15 0.16 -0.04 2.15 2.45 1yaaA1 GLN 318 HB3 0.04 0.11 0.17 -0.04 2.02 2.30 1yaaA1 GLN 318 HG2 0.02 0.04 -0.07 -0.04 2.40 2.35 1yaaA1 GLN 318 HG3 0.05 -0.16 -0.10 -0.04 2.39 2.15 1yaaA1 GLN 318 HE21 0.07 0.05 0.01 -0.04 6.97 7.07 1yaaA1 GLN 318 HE22 0.08 -0.09 0.02 -0.04 7.69 7.65 1yaaA1 TRP 319 H 0.13 0.45 -0.22 -0.55 7.97 7.80 1yaaA1 TRP 319 HA -0.05 -0.08 0.41 -0.75 4.62 4.15 1yaaA1 TRP 319 HB2 -0.11 0.06 0.12 -0.04 3.23 3.27 1yaaA1 TRP 319 HB3 -0.25 0.19 0.14 -0.04 3.23 3.26 1yaaA1 TRP 319 HD1 -0.02 -0.09 0.11 -0.04 7.22 7.17 1yaaA1 TRP 319 HE1 0.03 0.33 -0.06 -0.04 10.20 10.46 1yaaA1 TRP 319 HE3 -0.16 0.10 -0.05 -0.04 7.59 7.44 1yaaA1 TRP 319 HZ2 0.14 -0.11 -0.19 -0.04 7.44 7.24 1yaaA1 TRP 319 HZ3 0.13 0.02 -0.07 -0.04 7.13 7.17 1yaaA1 TRP 319 HH2 0.17 -0.03 -0.09 -0.04 7.19 7.20 1yaaA1 HIS 320 H -0.13 0.43 -0.33 -0.55 8.41 7.83 1yaaA1 HIS 320 HA -0.41 0.00 0.47 -0.75 4.63 3.93 1yaaA1 HIS 320 HB2 -0.04 0.20 0.17 -0.04 3.26 3.55 1yaaA1 HIS 320 HB3 -0.12 -0.05 0.09 -0.04 3.20 3.08 1yaaA1 HIS 320 HD2 -0.51 -0.07 -0.02 -0.04 6.97 6.32 1yaaA1 HIS 320 HE1 0.07 -0.01 -0.06 -0.04 7.75 7.71 1yaaA1 LYS 321 H 0.05 0.35 -0.23 -0.55 8.42 8.04 1yaaA1 LYS 321 HA 0.00 0.05 0.50 -0.75 4.32 4.12 1yaaA1 LYS 321 HB2 0.06 0.11 0.22 -0.04 1.87 2.22 1yaaA1 LYS 321 HB3 0.05 -0.04 0.08 -0.04 1.79 1.84 1yaaA1 LYS 321 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 1yaaA1 LYS 321 HG3 0.05 0.20 0.14 -0.04 1.46 1.81 1yaaA1 LYS 321 HD2 0.04 -0.03 0.02 -0.04 1.69 1.69 1yaaA1 LYS 321 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 1yaaA1 LYS 321 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1yaaA1 LYS 321 HE3 0.04 0.03 -0.05 -0.04 2.99 2.98 1yaaA1 ASP 322 H 0.06 0.55 -0.05 -0.55 8.40 8.42 1yaaA1 ASP 322 HA 0.25 0.02 0.46 -0.75 4.63 4.60 1yaaA1 ASP 322 HB2 0.16 0.17 0.20 -0.04 2.71 3.20 1yaaA1 ASP 322 HB3 0.27 -0.04 0.08 -0.04 2.70 2.97 1yaaA1 MET 323 H -0.17 0.50 -0.17 -0.55 8.47 8.08 1yaaA1 MET 323 HA -0.31 0.01 0.52 -0.75 4.52 3.99 1yaaA1 MET 323 HB2 -0.39 0.14 0.19 -0.04 2.15 2.05 1yaaA1 MET 323 HB3 -0.44 0.02 0.08 -0.04 2.03 1.65 1yaaA1 MET 323 HG2 -0.39 -0.01 0.11 -0.04 2.63 2.30 1yaaA1 MET 323 HG3 -0.69 0.16 0.13 -0.04 2.56 2.12 1yaaA1 MET 323 HE3 -1.35 0.02 -0.09 -0.04 2.10 0.64 1yaaA1 VAL 324 H -0.11 0.35 -0.23 -0.55 8.24 7.69 1yaaA1 VAL 324 HA -0.12 0.05 0.58 -0.75 4.13 3.88 1yaaA1 VAL 324 HB -0.05 0.11 0.26 -0.04 2.12 2.40 1yaaA1 VAL 324 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 1yaaA1 VAL 324 HG23 -0.08 0.03 0.13 -0.04 0.95 0.99 1yaaA1 THR 325 H -0.04 0.54 -0.03 -0.55 8.28 8.20 1yaaA1 THR 325 HA -0.06 0.01 0.39 -0.75 4.39 3.97 1yaaA1 THR 325 HB 0.00 0.16 0.21 -0.04 4.32 4.65 1yaaA1 THR 325 HG23 -0.17 -0.02 -0.03 -0.04 1.22 0.96 1yaaA1 MET 326 H -0.19 0.44 -0.23 -0.55 8.47 7.95 1yaaA1 MET 326 HA -0.33 0.06 0.54 -0.75 4.52 4.03 1yaaA1 MET 326 HB2 -0.41 0.07 0.20 -0.04 2.15 1.98 1yaaA1 MET 326 HB3 -0.44 -0.06 0.02 -0.04 2.03 1.51 1yaaA1 MET 326 HG2 -1.18 -0.04 0.01 -0.04 2.63 1.38 1yaaA1 MET 326 HG3 -0.11 0.23 0.08 -0.04 2.56 2.72 1yaaA1 MET 326 HE3 -0.09 0.01 -0.09 -0.04 2.10 1.90 1yaaA1 SER 327 H -0.21 0.63 0.07 -0.55 8.46 8.40 1yaaA1 SER 327 HA 0.10 -0.01 0.41 -0.75 4.49 4.24 1yaaA1 SER 327 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1yaaA1 SER 327 HB3 -0.16 -0.05 0.22 -0.04 3.93 3.91 1yaaA1 SER 328 H -0.05 0.52 -0.41 -0.55 8.46 7.97 1yaaA1 SER 328 HA -0.00 0.02 0.47 -0.75 4.49 4.22 1yaaA1 SER 328 HB2 -0.04 0.21 0.13 -0.04 3.95 4.21 1yaaA1 SER 328 HB3 -0.04 0.05 0.12 -0.04 3.93 4.02 1yaaA1 ARG 329 H -0.00 0.45 -0.12 -0.55 8.46 8.24 1yaaA1 ARG 329 HA 0.00 0.00 0.45 -0.75 4.34 4.04 1yaaA1 ARG 329 HB2 -0.01 0.14 0.24 -0.04 1.90 2.23 1yaaA1 ARG 329 HB3 0.10 0.09 0.12 -0.04 1.80 2.07 1yaaA1 ARG 329 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.66 1yaaA1 ARG 329 HG3 -0.04 -0.06 0.09 -0.04 1.67 1.62 1yaaA1 ARG 329 HD2 -0.10 -0.14 -0.01 -0.04 3.22 2.93 1yaaA1 ARG 329 HD3 -0.09 -0.04 0.06 -0.04 3.22 3.11 1yaaA1 ILE 330 H 0.09 0.41 -0.17 -0.55 8.25 8.03 1yaaA1 ILE 330 HA 0.05 0.07 0.36 -0.75 4.18 3.91 1yaaA1 ILE 330 HB 0.09 0.15 0.17 -0.04 1.89 2.27 1yaaA1 ILE 330 HG12 0.24 0.31 0.07 -0.04 1.49 2.06 1yaaA1 ILE 330 HG13 0.24 -0.06 -0.03 -0.04 1.21 1.31 1yaaA1 ILE 330 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 1yaaA1 ILE 330 HD13 0.16 -0.03 -0.05 -0.04 0.88 0.92 1yaaA1 THR 331 H 0.06 0.52 -0.06 -0.55 8.28 8.25 1yaaA1 THR 331 HA 0.07 0.07 0.41 -0.75 4.39 4.19 1yaaA1 THR 331 HB 0.05 0.11 0.17 -0.04 4.32 4.60 1yaaA1 THR 331 HG23 0.12 -0.01 0.01 -0.04 1.22 1.29 1yaaA1 LYS 332 H 0.05 0.31 -0.56 -0.55 8.42 7.66 1yaaA1 LYS 332 HA 0.06 0.00 0.49 -0.75 4.32 4.11 1yaaA1 LYS 332 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 1yaaA1 LYS 332 HB3 0.02 0.23 0.24 -0.04 1.79 2.25 1yaaA1 LYS 332 HG2 0.00 -0.04 0.01 -0.04 1.46 1.40 1yaaA1 LYS 332 HG3 0.02 -0.03 -0.26 -0.04 1.46 1.15 1yaaA1 LYS 332 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 1yaaA1 LYS 332 HD3 -0.01 0.02 0.04 -0.04 1.68 1.70 1yaaA1 LYS 332 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1yaaA1 LYS 332 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1yaaA1 MET 333 H 0.04 0.54 -0.09 -0.55 8.47 8.41 1yaaA1 MET 333 HA 0.04 -0.05 0.50 -0.75 4.52 4.25 1yaaA1 MET 333 HB2 0.01 0.16 0.15 -0.04 2.15 2.43 1yaaA1 MET 333 HB3 0.01 -0.08 0.01 -0.04 2.03 1.93 1yaaA1 MET 333 HG2 -0.00 0.09 0.01 -0.04 2.63 2.69 1yaaA1 MET 333 HG3 -0.02 0.35 -0.11 -0.04 2.56 2.74 1yaaA1 MET 333 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.94 1yaaA1 ARG 334 H 0.05 0.41 -0.28 -0.55 8.46 8.08 1yaaA1 ARG 334 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1yaaA1 ARG 334 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 1yaaA1 ARG 334 HB3 -0.06 -0.02 -0.13 -0.04 1.80 1.55 1yaaA1 ARG 334 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 1yaaA1 ARG 334 HG3 0.02 0.07 -0.08 -0.04 1.67 1.64 1yaaA1 ARG 334 HD2 0.02 -0.07 0.04 -0.04 3.22 3.16 1yaaA1 ARG 334 HD3 0.01 0.27 0.13 -0.04 3.22 3.58 1yaaA1 HIS 335 H 0.14 0.42 -0.16 -0.55 8.41 8.27 1yaaA1 HIS 335 HA 0.01 0.02 0.54 -0.75 4.63 4.45 1yaaA1 HIS 335 HB2 0.01 0.18 0.20 -0.04 3.26 3.60 1yaaA1 HIS 335 HB3 -0.00 -0.04 -0.03 -0.04 3.20 3.10 1yaaA1 HIS 335 HD2 0.01 0.27 0.11 -0.04 6.97 7.31 1yaaA1 HIS 335 HE1 0.01 -0.03 0.01 -0.04 7.75 7.71 1yaaA1 ALA 336 H 0.10 0.43 -0.19 -0.55 8.40 8.20 1yaaA1 ALA 336 HA 0.05 0.03 0.36 -0.75 4.34 4.03 1yaaA1 ALA 336 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 1yaaA1 LEU 337 H 0.04 0.39 -0.42 -0.55 8.37 7.83 1yaaA1 LEU 337 HA 0.04 0.05 0.42 -0.75 4.35 4.11 1yaaA1 LEU 337 HB2 -0.01 0.08 0.08 -0.04 1.64 1.74 1yaaA1 LEU 337 HB3 -0.02 0.10 0.10 -0.04 1.64 1.77 1yaaA1 LEU 337 HG -0.14 -0.02 -0.19 -0.04 1.64 1.25 1yaaA1 LEU 337 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1yaaA1 LEU 337 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 1yaaA1 ARG 338 H -0.01 0.52 -0.07 -0.55 8.46 8.34 1yaaA1 ARG 338 HA -0.00 0.03 0.42 -0.75 4.34 4.04 1yaaA1 ARG 338 HB2 -0.03 0.09 0.14 -0.04 1.90 2.06 1yaaA1 ARG 338 HB3 -0.02 0.05 0.18 -0.04 1.80 1.97 1yaaA1 ARG 338 HG2 0.10 -0.09 -0.11 -0.04 1.67 1.53 1yaaA1 ARG 338 HG3 0.01 -0.05 -0.07 -0.04 1.67 1.52 1yaaA1 ARG 338 HD2 0.04 0.08 -0.17 -0.04 3.22 3.13 1yaaA1 ARG 338 HD3 0.06 -0.05 -0.24 -0.04 3.22 2.95 1yaaA1 ASP 339 H 0.02 0.71 -0.15 -0.55 8.40 8.43 1yaaA1 ASP 339 HA 0.00 -0.01 0.38 -0.75 4.63 4.24 1yaaA1 ASP 339 HB2 -0.05 0.12 0.08 -0.04 2.71 2.82 1yaaA1 ASP 339 HB3 -0.08 -0.06 0.01 -0.04 2.70 2.53 1yaaA1 HIS 340 H 0.05 0.33 -0.48 -0.55 8.41 7.77 1yaaA1 HIS 340 HA -0.03 0.04 0.58 -0.75 4.63 4.47 1yaaA1 HIS 340 HB2 -0.06 0.16 0.21 -0.04 3.26 3.53 1yaaA1 HIS 340 HB3 -0.07 -0.06 -0.02 -0.04 3.20 3.00 1yaaA1 HIS 340 HD2 -0.03 0.00 0.04 -0.04 6.97 6.94 1yaaA1 HIS 340 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.62 1yaaA1 LEU 341 H -0.04 0.51 -0.10 -0.55 8.37 8.20 1yaaA1 LEU 341 HA -0.12 0.07 0.50 -0.75 4.35 4.04 1yaaA1 LEU 341 HB2 -0.24 0.10 0.17 -0.04 1.64 1.62 1yaaA1 LEU 341 HB3 -0.42 0.01 -0.03 -0.04 1.64 1.17 1yaaA1 LEU 341 HG -0.70 -0.01 -0.00 -0.04 1.64 0.89 1yaaA1 LEU 341 HD13 -0.23 0.05 -0.00 -0.04 0.93 0.70 1yaaA1 LEU 341 HD23 -0.87 -0.00 -0.08 -0.04 0.89 -0.10 1yaaA1 VAL 342 H 0.01 0.41 -0.17 -0.55 8.24 7.94 1yaaA1 VAL 342 HA 0.08 0.09 0.43 -0.75 4.13 3.98 1yaaA1 VAL 342 HB 0.03 0.07 0.15 -0.04 2.12 2.33 1yaaA1 VAL 342 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1yaaA1 VAL 342 HG23 0.09 0.02 0.02 -0.04 0.95 1.03 1yaaA1 LYS 343 H -0.00 0.40 -0.18 -0.55 8.42 8.08 1yaaA1 LYS 343 HA 0.01 0.01 0.35 -0.75 4.32 3.94 1yaaA1 LYS 343 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 1yaaA1 LYS 343 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1yaaA1 LYS 343 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 1yaaA1 LYS 343 HG3 -0.05 0.31 0.17 -0.04 1.46 1.85 1yaaA1 LYS 343 HD2 -0.16 -0.01 -0.00 -0.04 1.69 1.48 1yaaA1 LYS 343 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1yaaA1 LYS 343 HE2 -0.10 -0.05 -0.02 -0.04 2.99 2.79 1yaaA1 LYS 343 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 1yaaA1 LEU 344 H 0.01 0.29 -0.41 -0.55 8.37 7.72 1yaaA1 LEU 344 HA 0.01 0.04 0.51 -0.75 4.35 4.16 1yaaA1 LEU 344 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 1yaaA1 LEU 344 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 1yaaA1 LEU 344 HG 0.03 0.26 0.07 -0.04 1.64 1.97 1yaaA1 LEU 344 HD13 -0.07 -0.04 -0.18 -0.04 0.93 0.59 1yaaA1 LEU 344 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1yaaA1 GLY 345 H 0.03 0.28 -0.54 -0.55 8.43 7.65 1yaaA1 GLY 345 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 1yaaA1 GLY 345 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 1yaaA1 THR 346 H 0.05 0.46 -0.00 -0.55 8.28 8.24 1yaaA1 THR 346 HA 0.09 0.08 0.41 -0.75 4.39 4.21 1yaaA1 THR 346 HB 0.06 -0.06 0.00 -0.04 4.32 4.28 1yaaA1 THR 346 HG23 0.10 0.03 -0.10 -0.04 1.22 1.22 1yaaA1 PRO 347 HA 0.11 -0.01 0.40 -0.51 4.44 4.43 1yaaA1 PRO 347 HB2 0.14 -0.03 0.00 -0.04 2.28 2.35 1yaaA1 PRO 347 HB3 0.08 -0.03 0.08 -0.04 2.02 2.11 1yaaA1 PRO 347 HG2 0.09 0.02 0.03 -0.04 2.03 2.12 1yaaA1 PRO 347 HG3 0.08 0.07 0.11 -0.04 2.03 2.24 1yaaA1 PRO 347 HD2 0.16 0.02 0.14 -0.04 3.68 3.96 1yaaA1 PRO 347 HD3 0.10 0.25 0.27 -0.04 3.65 4.22 1yaaA1 GLY 348 H 0.04 0.03 0.15 -0.55 8.43 8.10 1yaaA1 GLY 348 HA2 -0.10 -0.06 0.34 -0.51 4.01 3.68 1yaaA1 GLY 348 HA3 -0.22 0.15 0.59 -0.51 4.01 4.01 1yaaA1 ASN 349 H -0.34 0.15 0.20 -0.55 8.53 7.99 1yaaA1 ASN 349 HA -0.01 0.20 0.87 -0.75 4.76 5.07 1yaaA1 ASN 349 HB2 -0.06 0.05 0.04 -0.04 2.88 2.86 1yaaA1 ASN 349 HB3 -0.12 0.02 0.11 -0.04 2.79 2.77 1yaaA1 ASN 349 HD21 0.06 -0.01 0.07 -0.04 7.03 7.11 1yaaA1 ASN 349 HD22 0.05 0.16 0.12 -0.04 7.74 8.03 1yaaA1 TRP 350 H 0.22 0.16 0.13 -0.55 7.97 7.93 1yaaA1 TRP 350 HA 0.18 0.27 0.98 -0.75 4.62 5.30 1yaaA1 TRP 350 HB2 -0.01 0.03 0.05 -0.04 3.23 3.26 1yaaA1 TRP 350 HB3 -0.10 -0.04 0.17 -0.04 3.23 3.22 1yaaA1 TRP 350 HD1 0.04 0.05 -0.29 -0.04 7.22 6.97 1yaaA1 TRP 350 HE1 0.04 0.34 -0.39 -0.04 10.20 10.15 1yaaA1 TRP 350 HE3 0.01 -0.11 0.05 -0.04 7.59 7.50 1yaaA1 TRP 350 HZ2 0.05 0.06 -0.09 -0.04 7.44 7.42 1yaaA1 TRP 350 HZ3 0.14 0.02 -0.00 -0.04 7.13 7.24 1yaaA1 TRP 350 HH2 0.06 -0.09 -0.09 -0.04 7.19 7.03 1yaaA1 ASP 351 H 0.14 0.16 0.03 -0.55 8.40 8.18 1yaaA1 ASP 351 HA 0.05 0.10 0.43 -0.75 4.63 4.46 1yaaA1 ASP 351 HB2 0.08 0.04 0.04 -0.04 2.71 2.83 1yaaA1 ASP 351 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 1yaaA1 HIS 352 H 0.33 0.13 -0.42 -0.55 8.41 7.90 1yaaA1 HIS 352 HA 0.10 0.07 0.45 -0.75 4.63 4.48 1yaaA1 HIS 352 HB2 0.23 0.06 0.06 -0.04 3.26 3.57 1yaaA1 HIS 352 HB3 0.10 0.02 0.07 -0.04 3.20 3.34 1yaaA1 HIS 352 HD2 0.22 0.19 -0.08 -0.04 6.97 7.26 1yaaA1 HIS 352 HE1 -0.47 0.19 0.23 -0.04 7.75 7.66 1yaaA1 ILE 353 H -0.29 0.38 -0.29 -0.55 8.25 7.50 1yaaA1 ILE 353 HA 0.00 0.04 0.35 -0.75 4.18 3.81 1yaaA1 ILE 353 HB -0.06 0.07 0.12 -0.04 1.89 1.98 1yaaA1 ILE 353 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.36 1yaaA1 ILE 353 HG13 -0.49 -0.07 0.06 -0.04 1.21 0.67 1yaaA1 ILE 353 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1yaaA1 ILE 353 HD13 0.09 0.01 0.02 -0.04 0.88 0.97 1yaaA1 VAL 354 H -0.04 0.17 -0.25 -0.55 8.24 7.57 1yaaA1 VAL 354 HA -0.09 0.16 0.68 -0.75 4.13 4.12 1yaaA1 VAL 354 HB -0.41 -0.01 0.07 -0.04 2.12 1.73 1yaaA1 VAL 354 HG13 -0.24 -0.02 -0.15 -0.04 0.97 0.52 1yaaA1 VAL 354 HG23 -0.07 0.02 -0.03 -0.04 0.95 0.83 1yaaA1 ASN 355 H 0.04 0.19 -0.16 -0.55 8.53 8.06 1yaaA1 ASN 355 HA 0.04 0.04 0.63 -0.75 4.76 4.72 1yaaA1 ASN 355 HB2 0.12 0.01 0.14 -0.04 2.88 3.11 1yaaA1 ASN 355 HB3 0.08 -0.07 0.03 -0.04 2.79 2.79 1yaaA1 ASN 355 HD21 0.05 -0.08 -0.11 -0.04 7.03 6.85 1yaaA1 ASN 355 HD22 0.09 -0.03 -0.19 -0.04 7.74 7.57 1yaaA1 GLN 356 H 0.09 0.26 -0.15 -0.55 8.47 8.12 1yaaA1 GLN 356 HA 0.12 0.02 0.61 -0.75 4.36 4.36 1yaaA1 GLN 356 HB2 0.10 0.06 0.15 -0.04 2.15 2.41 1yaaA1 GLN 356 HB3 0.11 0.01 0.23 -0.04 2.02 2.33 1yaaA1 GLN 356 HG2 0.22 -0.11 -0.10 -0.04 2.40 2.36 1yaaA1 GLN 356 HG3 0.22 0.02 0.10 -0.04 2.39 2.69 1yaaA1 GLN 356 HE21 0.34 0.09 0.08 -0.04 6.97 7.44 1yaaA1 GLN 356 HE22 0.49 -0.06 0.01 -0.04 7.69 8.09 1yaaA1 CYS 357 H 0.08 0.45 0.38 -0.55 8.50 8.86 1yaaA1 CYS 357 HA 0.05 0.30 0.90 -0.75 4.58 5.08 1yaaA1 CYS 357 HB2 0.07 0.08 0.29 -0.04 2.97 3.37 1yaaA1 CYS 357 HB3 0.07 0.11 0.03 -0.04 2.97 3.14 1yaaA1 GLY 358 H 0.04 0.31 0.23 -0.55 8.43 8.47 1yaaA1 GLY 358 HA2 -0.05 -0.06 0.18 -0.51 4.01 3.57 1yaaA1 GLY 358 HA3 -0.18 0.04 0.73 -0.51 4.01 4.08 1yaaA1 MET 359 H -0.60 0.07 0.13 -0.55 8.47 7.52 1yaaA1 MET 359 HA -0.18 0.36 0.99 -0.75 4.52 4.93 1yaaA1 MET 359 HB2 -0.30 -0.06 0.13 -0.04 2.15 1.88 1yaaA1 MET 359 HB3 -0.38 0.03 -0.09 -0.04 2.03 1.55 1yaaA1 MET 359 HG2 -0.82 -0.05 -0.00 -0.04 2.63 1.71 1yaaA1 MET 359 HG3 -1.36 -0.01 -0.12 -0.04 2.56 1.03 1yaaA1 MET 359 HE3 -0.70 -0.02 -0.06 -0.04 2.10 1.28 1yaaA1 PHE 360 H -0.18 0.16 -0.01 -0.55 8.34 7.76 1yaaA1 PHE 360 HA -0.02 0.29 1.09 -0.75 4.62 5.23 1yaaA1 PHE 360 HB2 -0.09 0.04 -0.08 -0.04 3.15 2.98 1yaaA1 PHE 360 HB3 -0.02 0.05 -0.01 -0.04 3.06 3.03 1yaaA1 PHE 360 HD2 -0.11 0.12 -0.17 -0.04 7.28 7.08 1yaaA1 PHE 360 HE2 0.00 0.04 -0.08 -0.04 7.38 7.30 1yaaA1 PHE 360 HZ 0.06 -0.11 0.03 -0.04 7.32 7.27 1yaaA1 SER 361 H 0.23 0.30 0.25 -0.55 8.46 8.69 1yaaA1 SER 361 HA 0.14 0.22 0.70 -0.75 4.49 4.80 1yaaA1 SER 361 HB2 0.08 0.11 -0.12 -0.04 3.95 3.98 1yaaA1 SER 361 HB3 0.11 -0.05 0.09 -0.04 3.93 4.03 1yaaA1 PHE 362 H 0.20 0.41 0.04 -0.55 8.34 8.43 1yaaA1 PHE 362 HA -0.09 0.04 0.56 -0.75 4.62 4.38 1yaaA1 PHE 362 HB2 -0.44 0.14 0.20 -0.04 3.15 3.01 1yaaA1 PHE 362 HB3 -0.52 0.02 0.17 -0.04 3.06 2.69 1yaaA1 PHE 362 HD2 -1.08 0.02 -0.13 -0.04 7.28 6.04 1yaaA1 PHE 362 HE2 -0.38 -0.08 -0.10 -0.04 7.38 6.78 1yaaA1 PHE 362 HZ -0.18 -0.04 -0.02 -0.04 7.32 7.04 1yaaA1 THR 363 H 0.11 0.53 -0.02 -0.55 8.28 8.34 1yaaA1 THR 363 HA 0.41 0.06 0.33 -0.75 4.39 4.43 1yaaA1 THR 363 HB 0.36 -0.01 0.03 -0.04 4.32 4.66 1yaaA1 THR 363 HG23 0.12 0.03 -0.01 -0.04 1.22 1.32 1yaaA1 GLY 364 H -0.11 0.10 -0.26 -0.55 8.43 7.62 1yaaA1 GLY 364 HA2 -0.06 -0.01 0.24 -0.51 4.01 3.66 1yaaA1 GLY 364 HA3 -0.03 0.19 0.63 -0.51 4.01 4.29 1yaaA1 LEU 365 H 0.10 -0.00 -0.34 -0.55 8.37 7.58 1yaaA1 LEU 365 HA 0.11 0.05 0.34 -0.75 4.35 4.09 1yaaA1 LEU 365 HB2 0.03 -0.04 -0.03 -0.04 1.64 1.57 1yaaA1 LEU 365 HB3 0.07 -0.03 -0.04 -0.04 1.64 1.59 1yaaA1 LEU 365 HG 0.23 -0.03 -0.10 -0.04 1.64 1.69 1yaaA1 LEU 365 HD13 0.04 0.01 -0.10 -0.04 0.93 0.83 1yaaA1 LEU 365 HD23 0.31 0.02 -0.09 -0.04 0.89 1.09 1yaaA1 THR 366 H 0.02 0.07 0.17 -0.55 8.28 7.99 1yaaA1 THR 366 HA -0.05 0.25 0.57 -0.75 4.39 4.40 1yaaA1 THR 366 HB -0.07 -0.02 0.15 -0.04 4.32 4.34 1yaaA1 THR 366 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 1yaaA1 PRO 367 HA -0.05 0.19 0.47 -0.51 4.44 4.54 1yaaA1 PRO 367 HB2 -0.05 0.03 0.02 -0.04 2.28 2.24 1yaaA1 PRO 367 HB3 -0.04 0.11 0.15 -0.04 2.02 2.20 1yaaA1 PRO 367 HG2 -0.07 -0.05 0.11 -0.04 2.03 1.98 1yaaA1 PRO 367 HG3 -0.04 0.09 0.09 -0.04 2.03 2.13 1yaaA1 PRO 367 HD2 -0.06 0.08 0.25 -0.04 3.68 3.92 1yaaA1 PRO 367 HD3 -0.05 0.21 0.20 -0.04 3.65 3.97 1yaaA1 GLN 368 H -0.15 0.13 -0.20 -0.55 8.47 7.71 1yaaA1 GLN 368 HA -0.15 0.12 0.48 -0.75 4.36 4.06 1yaaA1 GLN 368 HB2 -0.60 0.08 -0.01 -0.04 2.15 1.59 1yaaA1 GLN 368 HB3 -0.22 0.04 0.06 -0.04 2.02 1.85 1yaaA1 GLN 368 HG2 -0.24 -0.10 0.05 -0.04 2.40 2.06 1yaaA1 GLN 368 HG3 -0.65 0.01 -0.05 -0.04 2.39 1.66 1yaaA1 GLN 368 HE21 -0.05 0.07 -0.01 -0.04 6.97 6.94 1yaaA1 GLN 368 HE22 -0.11 -0.06 0.01 -0.04 7.69 7.49 1yaaA1 MET 369 H -0.18 0.05 -0.23 -0.55 8.47 7.56 1yaaA1 MET 369 HA 0.12 0.11 0.38 -0.75 4.52 4.37 1yaaA1 MET 369 HB2 0.01 -0.00 0.14 -0.04 2.15 2.26 1yaaA1 MET 369 HB3 0.09 0.05 -0.06 -0.04 2.03 2.06 1yaaA1 MET 369 HG2 0.36 0.16 -0.03 -0.04 2.63 3.08 1yaaA1 MET 369 HG3 0.05 -0.07 0.04 -0.04 2.56 2.55 1yaaA1 MET 369 HE3 0.10 -0.00 0.06 -0.04 2.10 2.21 1yaaA1 VAL 370 H -0.04 0.60 -0.26 -0.55 8.24 8.00 1yaaA1 VAL 370 HA -0.01 0.02 0.24 -0.75 4.13 3.62 1yaaA1 VAL 370 HB -0.04 0.14 0.06 -0.04 2.12 2.25 1yaaA1 VAL 370 HG13 -0.02 -0.04 -0.33 -0.04 0.97 0.54 1yaaA1 VAL 370 HG23 -0.02 0.05 -0.22 -0.04 0.95 0.71 1yaaA1 LYS 371 H -0.05 0.42 -0.28 -0.55 8.42 7.96 1yaaA1 LYS 371 HA -0.05 -0.00 0.41 -0.75 4.32 3.92 1yaaA1 LYS 371 HB2 -0.05 0.18 0.23 -0.04 1.87 2.19 1yaaA1 LYS 371 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 1yaaA1 LYS 371 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 1yaaA1 LYS 371 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.40 1yaaA1 LYS 371 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 1yaaA1 LYS 371 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 1yaaA1 LYS 371 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1yaaA1 LYS 371 HE3 -0.04 -0.04 0.06 -0.04 2.99 2.93 1yaaA1 ARG 372 H 0.01 0.53 -0.23 -0.55 8.46 8.23 1yaaA1 ARG 372 HA -0.02 0.03 0.46 -0.75 4.34 4.06 1yaaA1 ARG 372 HB2 0.19 0.01 0.08 -0.04 1.90 2.14 1yaaA1 ARG 372 HB3 0.16 0.12 0.13 -0.04 1.80 2.16 1yaaA1 ARG 372 HG2 -0.03 -0.03 -0.13 -0.04 1.67 1.43 1yaaA1 ARG 372 HG3 -0.19 -0.01 0.02 -0.04 1.67 1.44 1yaaA1 ARG 372 HD2 -0.72 -0.00 -0.03 -0.04 3.22 2.43 1yaaA1 ARG 372 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.02 1yaaA1 LEU 373 H 0.01 0.41 -0.30 -0.55 8.37 7.95 1yaaA1 LEU 373 HA 0.15 0.04 0.43 -0.75 4.35 4.22 1yaaA1 LEU 373 HB2 -0.02 0.26 0.18 -0.04 1.64 2.01 1yaaA1 LEU 373 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.57 1yaaA1 LEU 373 HG 0.00 0.15 -0.02 -0.04 1.64 1.73 1yaaA1 LEU 373 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1yaaA1 LEU 373 HD23 -0.13 -0.01 -0.16 -0.04 0.89 0.55 1yaaA1 GLU 374 H -0.11 0.33 -0.10 -0.55 8.60 8.17 1yaaA1 GLU 374 HA -0.18 -0.15 0.85 -0.75 4.29 4.06 1yaaA1 GLU 374 HB2 -0.89 -0.01 -0.05 -0.04 2.09 1.10 1yaaA1 GLU 374 HB3 -0.61 0.15 -0.14 -0.04 1.99 1.34 1yaaA1 GLU 374 HG2 -0.19 0.07 0.10 -0.04 2.34 2.28 1yaaA1 GLU 374 HG3 -0.19 0.08 -0.10 -0.04 2.34 2.09 1yaaA1 GLU 375 H -0.08 0.35 -0.10 -0.55 8.60 8.22 1yaaA1 GLU 375 HA -0.06 0.05 0.38 -0.75 4.29 3.90 1yaaA1 GLU 375 HB2 -0.05 0.10 0.16 -0.04 2.09 2.26 1yaaA1 GLU 375 HB3 -0.06 -0.02 0.12 -0.04 1.99 1.99 1yaaA1 GLU 375 HG2 -0.05 0.01 0.07 -0.04 2.34 2.33 1yaaA1 GLU 375 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.31 1yaaA1 THR 376 H -0.09 0.03 -0.51 -0.55 8.28 7.17 1yaaA1 THR 376 HA -0.17 0.18 0.93 -0.75 4.39 4.59 1yaaA1 THR 376 HB -0.37 0.13 0.09 -0.04 4.32 4.12 1yaaA1 THR 376 HG23 -0.53 -0.02 -0.07 -0.04 1.22 0.57 1yaaA1 HIS 377 H -0.02 0.20 0.04 -0.55 8.41 8.09 1yaaA1 HIS 377 HA 0.05 0.21 0.90 -0.75 4.63 5.03 1yaaA1 HIS 377 HB2 -0.06 0.10 0.18 -0.04 3.26 3.44 1yaaA1 HIS 377 HB3 -0.12 -0.04 0.16 -0.04 3.20 3.15 1yaaA1 HIS 377 HD2 -0.09 0.04 -0.01 -0.04 6.97 6.86 1yaaA1 HIS 377 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.56 1yaaA1 ALA 378 H 0.01 0.11 -0.05 -0.55 8.40 7.93 1yaaA1 ALA 378 HA 0.02 0.04 0.38 -0.75 4.34 4.03 1yaaA1 ALA 378 HB3 0.17 0.08 0.03 -0.04 1.41 1.64 1yaaA1 VAL 379 H 0.01 0.38 -0.26 -0.55 8.24 7.82 1yaaA1 VAL 379 HA 0.19 0.18 0.93 -0.75 4.13 4.68 1yaaA1 VAL 379 HB 0.02 -0.08 -0.06 -0.04 2.12 1.96 1yaaA1 VAL 379 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.72 1yaaA1 VAL 379 HG23 0.14 0.03 -0.19 -0.04 0.95 0.89 1yaaA1 TYR 380 H 0.34 0.68 0.22 -0.55 8.29 8.98 1yaaA1 TYR 380 HA 0.03 0.13 0.83 -0.75 4.56 4.79 1yaaA1 TYR 380 HB2 -0.11 -0.07 0.20 -0.04 3.06 3.04 1yaaA1 TYR 380 HB3 -0.01 -0.05 -0.04 -0.04 2.98 2.83 1yaaA1 TYR 380 HD2 0.11 0.06 -0.11 -0.04 7.15 7.17 1yaaA1 TYR 380 HE2 0.13 0.03 -0.20 -0.04 6.85 6.77 1yaaA1 LEU 381 H 0.02 0.28 0.15 -0.55 8.37 8.27 1yaaA1 LEU 381 HA 0.05 0.26 0.70 -0.75 4.35 4.61 1yaaA1 LEU 381 HB2 0.01 -0.01 -0.09 -0.04 1.64 1.51 1yaaA1 LEU 381 HB3 0.02 0.07 -0.11 -0.04 1.64 1.57 1yaaA1 LEU 381 HG 0.03 0.03 -0.05 -0.04 1.64 1.62 1yaaA1 LEU 381 HD13 0.01 -0.01 -0.38 -0.04 0.93 0.50 1yaaA1 LEU 381 HD23 0.02 -0.00 -0.25 -0.04 0.89 0.62 1yaaA1 VAL 382 H 0.03 0.67 0.25 -0.55 8.24 8.65 1yaaA1 VAL 382 HA 0.03 0.11 0.64 -0.75 4.13 4.16 1yaaA1 VAL 382 HB 0.01 -0.09 0.17 -0.04 2.12 2.18 1yaaA1 VAL 382 HG13 0.01 -0.03 0.01 -0.04 0.97 0.92 1yaaA1 VAL 382 HG23 -0.00 0.05 0.02 -0.04 0.95 0.98 1yaaA1 ALA 383 H 0.01 0.20 0.19 -0.55 8.40 8.27 1yaaA1 ALA 383 HA -0.01 0.12 0.29 -0.75 4.34 3.99 1yaaA1 ALA 383 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1yaaA1 SER 384 H 0.01 -0.03 -0.51 -0.55 8.46 7.39 1yaaA1 SER 384 HA -0.04 0.17 0.50 -0.75 4.49 4.36 1yaaA1 SER 384 HB2 0.16 0.04 0.11 -0.04 3.95 4.22 1yaaA1 SER 384 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 1yaaA1 GLY 385 H -0.04 0.63 -0.28 -0.55 8.43 8.20 1yaaA1 GLY 385 HA2 -0.05 0.03 0.19 -0.51 4.01 3.67 1yaaA1 GLY 385 HA3 -0.21 0.13 0.65 -0.51 4.01 4.07 1yaaA1 ARG 386 H 0.04 -0.05 -0.19 -0.55 8.46 7.71 1yaaA1 ARG 386 HA 0.20 0.26 0.60 -0.75 4.34 4.65 1yaaA1 ARG 386 HB2 0.19 -0.05 -0.02 -0.04 1.90 1.97 1yaaA1 ARG 386 HB3 0.00 -0.12 0.08 -0.04 1.80 1.73 1yaaA1 ARG 386 HG2 -0.05 0.08 -0.20 -0.04 1.67 1.46 1yaaA1 ARG 386 HG3 -0.07 0.21 -0.06 -0.04 1.67 1.70 1yaaA1 ARG 386 HD2 -1.06 -0.05 -0.03 -0.04 3.22 2.03 1yaaA1 ARG 386 HD3 -0.30 -0.09 -0.04 -0.04 3.22 2.75 1yaaA1 ALA 387 H 0.15 0.43 0.38 -0.55 8.40 8.82 1yaaA1 ALA 387 HA 0.09 0.32 1.01 -0.75 4.34 5.01 1yaaA1 ALA 387 HB3 0.06 0.01 -0.02 -0.04 1.41 1.43 1yaaA1 SER 388 H 0.13 0.46 0.14 -0.55 8.46 8.64 1yaaA1 SER 388 HA 0.16 0.22 0.91 -0.75 4.49 5.03 1yaaA1 SER 388 HB2 -0.04 -0.09 -0.01 -0.04 3.95 3.77 1yaaA1 SER 388 HB3 0.35 -0.03 -0.15 -0.04 3.93 4.05 1yaaA1 ILE 389 H -0.03 0.52 0.19 -0.55 8.25 8.39 1yaaA1 ILE 389 HA -0.00 0.05 0.26 -0.75 4.18 3.73 1yaaA1 ILE 389 HB -0.02 -0.02 -0.02 -0.04 1.89 1.79 1yaaA1 ILE 389 HG12 0.02 0.01 -0.26 -0.04 1.49 1.21 1yaaA1 ILE 389 HG13 0.01 0.10 -0.21 -0.04 1.21 1.08 1yaaA1 ILE 389 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 1yaaA1 ILE 389 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 1yaaA1 ALA 390 H -0.07 0.06 -0.37 -0.55 8.40 7.48 1yaaA1 ALA 390 HA -0.08 0.12 0.37 -0.75 4.34 4.00 1yaaA1 ALA 390 HB3 -0.08 -0.07 0.02 -0.04 1.41 1.25 1yaaA1 GLY 391 H -0.05 0.31 -0.25 -0.55 8.43 7.89 1yaaA1 GLY 391 HA2 -0.09 0.03 0.42 -0.51 4.01 3.86 1yaaA1 GLY 391 HA3 -0.07 0.19 0.33 -0.51 4.01 3.96 1yaaA1 LEU 392 H -0.04 0.35 -0.53 -0.55 8.37 7.60 1yaaA1 LEU 392 HA -0.02 0.01 0.61 -0.75 4.35 4.20 1yaaA1 LEU 392 HB2 -0.02 0.28 0.10 -0.04 1.64 1.96 1yaaA1 LEU 392 HB3 -0.01 -0.11 -0.02 -0.04 1.64 1.46 1yaaA1 LEU 392 HG -0.01 -0.01 -0.13 -0.04 1.64 1.45 1yaaA1 LEU 392 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1yaaA1 LEU 392 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 1yaaA1 ASN 393 H -0.02 0.11 0.21 -0.55 8.53 8.29 1yaaA1 ASN 393 HA -0.03 0.17 0.54 -0.75 4.76 4.68 1yaaA1 ASN 393 HB2 -0.04 0.01 0.28 -0.04 2.88 3.10 1yaaA1 ASN 393 HB3 -0.06 0.29 -0.07 -0.04 2.79 2.91 1yaaA1 ASN 393 HD21 -0.03 0.05 -0.13 -0.04 7.03 6.87 1yaaA1 ASN 393 HD22 -0.05 0.19 -0.36 -0.04 7.74 7.48 1yaaA1 GLN 394 H -0.01 0.24 0.20 -0.55 8.47 8.36 1yaaA1 GLN 394 HA 0.02 0.05 0.45 -0.75 4.36 4.12 1yaaA1 GLN 394 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 1yaaA1 GLN 394 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1yaaA1 GLN 394 HG2 0.00 -0.01 0.10 -0.04 2.40 2.46 1yaaA1 GLN 394 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 1yaaA1 GLN 394 HE21 0.05 0.02 0.02 -0.04 6.97 7.02 1yaaA1 GLN 394 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1yaaA1 GLY 395 H -0.01 0.11 -0.39 -0.55 8.43 7.59 1yaaA1 GLY 395 HA2 -0.01 0.14 0.59 -0.51 4.01 4.23 1yaaA1 GLY 395 HA3 -0.02 0.08 0.29 -0.51 4.01 3.85 1yaaA1 ASN 396 H -0.01 0.34 -0.09 -0.55 8.53 8.22 1yaaA1 ASN 396 HA 0.01 0.20 0.91 -0.75 4.76 5.13 1yaaA1 ASN 396 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 1yaaA1 ASN 396 HB3 -0.03 0.12 -0.20 -0.04 2.79 2.65 1yaaA1 ASN 396 HD21 -0.02 0.38 0.10 -0.04 7.03 7.45 1yaaA1 ASN 396 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1yaaA1 VAL 397 H -0.02 0.44 0.17 -0.55 8.24 8.28 1yaaA1 VAL 397 HA -0.04 0.07 0.38 -0.75 4.13 3.79 1yaaA1 VAL 397 HB -0.00 0.05 -0.13 -0.04 2.12 2.00 1yaaA1 VAL 397 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 1yaaA1 VAL 397 HG23 0.02 0.04 0.02 -0.04 0.95 0.98 1yaaA1 GLU 398 H -0.15 0.15 -0.23 -0.55 8.60 7.83 1yaaA1 GLU 398 HA -0.70 0.10 0.35 -0.75 4.29 3.28 1yaaA1 GLU 398 HB2 -0.22 0.02 0.06 -0.04 2.09 1.91 1yaaA1 GLU 398 HB3 -0.08 0.03 -0.01 -0.04 1.99 1.89 1yaaA1 GLU 398 HG2 -0.06 0.02 -0.15 -0.04 2.34 2.11 1yaaA1 GLU 398 HG3 -0.18 0.01 0.04 -0.04 2.34 2.16 1yaaA1 TYR 399 H 0.05 0.13 -0.37 -0.55 8.29 7.55 1yaaA1 TYR 399 HA -0.08 0.07 0.44 -0.75 4.56 4.24 1yaaA1 TYR 399 HB2 -0.04 -0.00 0.09 -0.04 3.06 3.06 1yaaA1 TYR 399 HB3 -0.05 0.13 0.13 -0.04 2.98 3.15 1yaaA1 TYR 399 HD2 -0.01 -0.04 -0.11 -0.04 7.15 6.95 1yaaA1 TYR 399 HE2 0.04 0.06 -0.01 -0.04 6.85 6.90 1yaaA1 VAL 400 H 0.01 0.51 -0.07 -0.55 8.24 8.15 1yaaA1 VAL 400 HA -0.16 0.07 0.48 -0.75 4.13 3.77 1yaaA1 VAL 400 HB -0.06 0.05 -0.00 -0.04 2.12 2.07 1yaaA1 VAL 400 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 1yaaA1 VAL 400 HG23 0.08 0.07 -0.06 -0.04 0.95 1.00 1yaaA1 ALA 401 H -0.18 0.41 -0.36 -0.55 8.40 7.73 1yaaA1 ALA 401 HA -0.21 0.03 0.44 -0.75 4.34 3.85 1yaaA1 ALA 401 HB3 -0.17 0.05 0.04 -0.04 1.41 1.29 1yaaA1 LYS 402 H -0.21 0.42 -0.16 -0.55 8.42 7.90 1yaaA1 LYS 402 HA -0.15 0.06 0.40 -0.75 4.32 3.87 1yaaA1 LYS 402 HB2 -0.21 0.11 0.18 -0.04 1.87 1.91 1yaaA1 LYS 402 HB3 -0.18 -0.01 -0.06 -0.04 1.79 1.49 1yaaA1 LYS 402 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.34 1yaaA1 LYS 402 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.36 1yaaA1 LYS 402 HD2 -0.10 -0.07 -0.00 -0.04 1.69 1.48 1yaaA1 LYS 402 HD3 -0.10 0.17 0.04 -0.04 1.68 1.76 1yaaA1 LYS 402 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 1yaaA1 LYS 402 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1yaaA1 ALA 403 H -0.42 0.49 -0.13 -0.55 8.40 7.80 1yaaA1 ALA 403 HA -0.90 0.04 0.45 -0.75 4.34 3.17 1yaaA1 ALA 403 HB3 -0.57 0.03 0.10 -0.04 1.41 0.93 1yaaA1 ILE 404 H -0.29 0.46 -0.36 -0.55 8.25 7.51 1yaaA1 ILE 404 HA -0.17 -0.01 0.44 -0.75 4.18 3.68 1yaaA1 ILE 404 HB -0.31 0.17 0.13 -0.04 1.89 1.84 1yaaA1 ILE 404 HG12 -0.14 -0.10 -0.04 -0.04 1.49 1.17 1yaaA1 ILE 404 HG13 -0.19 0.15 0.05 -0.04 1.21 1.17 1yaaA1 ILE 404 HG23 -0.42 -0.02 -0.12 -0.04 0.93 0.32 1yaaA1 ILE 404 HD13 -0.20 -0.02 -0.07 -0.04 0.88 0.55 1yaaA1 ASP 405 H -0.21 0.49 -0.13 -0.55 8.40 8.00 1yaaA1 ASP 405 HA -0.08 0.00 0.34 -0.75 4.63 4.14 1yaaA1 ASP 405 HB2 -0.12 0.08 0.12 -0.04 2.71 2.74 1yaaA1 ASP 405 HB3 -0.10 0.09 0.13 -0.04 2.70 2.78 1yaaA1 GLU 406 H -0.15 0.45 -0.37 -0.55 8.60 7.97 1yaaA1 GLU 406 HA 0.02 0.04 0.39 -0.75 4.29 3.98 1yaaA1 GLU 406 HB2 -0.07 0.10 0.10 -0.04 2.09 2.19 1yaaA1 GLU 406 HB3 -0.16 0.12 0.11 -0.04 1.99 2.02 1yaaA1 GLU 406 HG2 0.08 -0.03 0.02 -0.04 2.34 2.37 1yaaA1 GLU 406 HG3 0.18 -0.00 -0.02 -0.04 2.34 2.46 1yaaA1 VAL 407 H -0.08 0.47 -0.08 -0.55 8.24 7.99 1yaaA1 VAL 407 HA 0.09 0.04 0.49 -0.75 4.13 3.99 1yaaA1 VAL 407 HB 0.18 -0.12 0.10 -0.04 2.12 2.24 1yaaA1 VAL 407 HG13 0.00 0.09 -0.01 -0.04 0.97 1.01 1yaaA1 VAL 407 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1yaaA1 VAL 408 H 0.07 0.61 -0.20 -0.55 8.24 8.18 1yaaA1 VAL 408 HA 0.20 -0.09 0.39 -0.75 4.13 3.88 1yaaA1 VAL 408 HB 0.15 0.15 0.07 -0.04 2.12 2.45 1yaaA1 VAL 408 HG13 0.27 0.01 -0.07 -0.04 0.97 1.15 1yaaA1 VAL 408 HG23 0.29 0.07 -0.01 -0.04 0.95 1.26 1yaaA1 ARG 409 H 0.09 0.37 -0.27 -0.55 8.46 8.10 1yaaA1 ARG 409 HA 0.07 0.03 0.53 -0.75 4.34 4.22 1yaaA1 ARG 409 HB2 0.06 0.08 0.12 -0.04 1.90 2.12 1yaaA1 ARG 409 HB3 0.03 -0.05 0.03 -0.04 1.80 1.78 1yaaA1 ARG 409 HG2 0.06 -0.06 0.03 -0.04 1.67 1.65 1yaaA1 ARG 409 HG3 0.06 0.20 0.11 -0.04 1.67 2.00 1yaaA1 ARG 409 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1yaaA1 ARG 409 HD3 0.03 -0.06 0.00 -0.04 3.22 3.15 1yaaA1 PHE 410 H 0.17 0.37 -0.15 -0.55 8.34 8.18 1yaaA1 PHE 410 HA -0.12 0.02 0.31 -0.75 4.62 4.08 1yaaA1 PHE 410 HB2 -0.13 0.12 0.12 -0.04 3.15 3.22 1yaaA1 PHE 410 HB3 -0.32 -0.03 0.14 -0.04 3.06 2.80 1yaaA1 PHE 410 HD2 -0.95 -0.00 -0.17 -0.04 7.28 6.12 1yaaA1 PHE 410 HE2 -0.24 -0.04 -0.04 -0.04 7.38 7.02 1yaaA1 PHE 410 HZ -0.11 -0.03 -0.02 -0.04 7.32 7.12 1yaaA1 TYR 411 H 0.22 0.33 -0.12 -0.55 8.29 8.17 1yaaA1 TYR 411 HA 0.09 0.12 0.72 -0.75 4.56 4.74 1yaaA1 TYR 411 HB2 0.13 -0.01 0.15 -0.04 3.06 3.29 1yaaA1 TYR 411 HB3 0.09 -0.05 0.00 -0.04 2.98 2.98 1yaaA1 TYR 411 HD2 0.14 0.08 0.01 -0.04 7.15 7.33 1yaaA1 TYR 411 HE2 0.08 0.01 -0.06 -0.04 6.85 6.84 1yaaA1 ALA 412 H 0.21 0.10 -0.03 -0.55 8.40 8.14 1yaaA1 ALA 412 HA 0.08 0.03 0.27 -0.75 4.34 3.96 1yaaA1 ALA 412 HB3 0.09 0.05 0.11 -0.04 1.41 1.61