============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 14 0.840 37.897 13.435 77.409 -99.200 -91.000 TYR 28 0.840 45.837 22.816 58.657 -99.200 -91.000 HIS 38 0.900 54.166 5.410 63.376 -99.200 -91.000 PHE 45 1.000 44.511 13.901 66.443 -99.200 -91.000 TYR 47 0.840 35.542 10.550 71.637 -99.200 -91.000 PHE 62 1.000 28.808 10.859 81.121 -99.200 -91.000 TYR 65 0.840 26.234 5.842 84.783 -99.200 -91.000 TYR 74 0.840 38.318 -5.896 90.824 -99.200 -91.000 HIS 75 0.900 34.827 -4.122 94.952 -99.200 -91.000 TYR 77 0.840 28.860 -10.588 87.610 -99.200 -91.000 HIS 80 0.900 40.954 -9.913 85.365 -99.200 -91.000 HIS 87 0.900 41.917 0.560 66.875 -99.200 -91.000 HIS 88 0.900 35.365 4.106 66.809 -99.200 -91.000 TYR 92 0.840 37.199 20.761 63.548 -99.200 -91.000 TYR 94 0.840 31.400 16.532 69.308 -99.200 -91.000 HIS 114 0.900 44.683 18.196 55.043 -99.200 -91.000 PHE 115 1.000 43.701 19.231 61.968 -99.200 -91.000 HIS 123 0.900 21.750 2.895 76.196 -99.200 -91.000 PHE 124 1.000 22.607 6.944 75.653 -99.200 -91.000 PHE 131 1.000 24.188 15.089 67.812 -99.200 -91.000 HIS 138 0.900 22.311 26.374 70.790 -99.200 -91.000 TYR 139 0.840 18.590 21.894 71.219 -99.200 -91.000 HIS 146 0.900 26.252 24.229 87.175 -99.200 -91.000 PHE 147 1.000 21.098 19.631 82.321 -99.200 -91.000 PHE 150 1.000 15.952 12.108 92.049 -99.200 -91.000 PHE 153 1.000 11.674 16.540 80.396 -99.200 -91.000 TYR 156 0.840 0.928 28.687 82.137 -99.200 -91.000 TYR 159 0.840 2.794 24.562 85.806 -99.200 -91.000 PHE 163 1.000 12.544 24.154 90.065 -99.200 -91.000 TRP 166 1.040 9.602 25.192 96.745 -99.200 -91.000 TRP6 166 1.020 11.049 23.544 95.870 -99.200 -91.000 TYR 178 0.840 16.003 21.265 97.107 -99.200 -91.000 TRP 188 1.040 26.163 27.810 90.920 -99.200 -91.000 TRP6 188 1.020 26.701 27.337 93.175 -99.200 -91.000 TRP 200 1.040 11.211 31.466 78.608 -99.200 -91.000 TRP6 200 1.020 11.453 32.336 80.791 -99.200 -91.000 HIS 203 0.900 20.006 29.925 76.636 -99.200 -91.000 TRP 208 1.040 15.626 28.610 85.459 -99.200 -91.000 TRP6 208 1.020 14.395 28.666 83.441 -99.200 -91.000 HIS 209 0.900 20.096 22.141 85.587 -99.200 -91.000 HIS 236 0.900 20.473 16.194 72.126 -99.200 -91.000 TRP 245 1.040 12.086 11.479 81.127 -99.200 -91.000 TRP6 245 1.020 14.046 11.476 79.804 -99.200 -91.000 HIS 250 0.900 -0.601 23.548 78.821 -99.200 -91.000 TYR 263 0.840 -4.036 18.260 89.994 -99.200 -91.000 HIS 267 0.900 -4.977 3.659 82.360 -99.200 -91.000 TYR 269 0.840 1.789 7.884 78.096 -99.200 -91.000 HIS 274 0.900 1.378 11.808 63.278 -99.200 -91.000 TYR 297 0.840 -4.183 7.290 94.195 -99.200 -91.000 TRP 328 1.040 -7.285 18.597 69.797 -99.200 -91.000 TRP6 328 1.020 -9.353 17.797 70.597 -99.200 -91.000 TYR 332 0.840 -15.209 15.196 68.550 -99.200 -91.000 PHE 339 1.000 -9.312 12.385 70.421 -99.200 -91.000 TYR 359 0.840 9.435 0.825 76.053 -99.200 -91.000 PHE 361 1.000 16.929 7.740 74.509 -99.200 -91.000 TYR 365 0.840 7.939 5.596 80.931 -99.200 -91.000 HIS 377 0.900 -17.644 17.245 77.603 -99.200 -91.000 PHE 389 1.000 -13.075 28.802 88.141 -99.200 -91.000 TYR 390 0.840 -3.691 25.344 84.001 -99.200 -91.000 HIS 397 0.900 0.090 20.256 86.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2guwA1 LEU 8 HA -0.02 -0.26 0.29 -0.75 4.35 3.61 2guwA1 LEU 8 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.59 2guwA1 LEU 8 HB3 -0.01 -0.14 0.17 -0.04 1.64 1.62 2guwA1 LEU 8 HG 0.15 -0.13 0.09 -0.04 1.64 1.71 2guwA1 LEU 8 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 2guwA1 LEU 8 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.79 2guwA1 THR 9 H -0.37 0.06 0.10 -0.55 8.28 7.52 2guwA1 THR 9 HA -0.82 0.03 0.41 -0.75 4.39 3.26 2guwA1 THR 9 HB -0.13 -0.11 0.02 -0.04 4.32 4.07 2guwA1 THR 9 HG23 -0.11 -0.00 -0.01 -0.04 1.22 1.06 2guwA1 PRO 10 HA -0.11 0.14 0.44 -0.51 4.44 4.41 2guwA1 PRO 10 HB2 -0.02 -0.17 0.26 -0.04 2.28 2.31 2guwA1 PRO 10 HB3 -0.07 0.04 0.15 -0.04 2.02 2.09 2guwA1 PRO 10 HG2 0.02 0.06 0.15 -0.04 2.03 2.22 2guwA1 PRO 10 HG3 -0.13 0.04 0.09 -0.04 2.03 1.98 2guwA1 PRO 10 HD2 -0.12 0.10 0.23 -0.04 3.68 3.84 2guwA1 PRO 10 HD3 -0.78 0.11 0.23 -0.04 3.65 3.18 2guwA1 GLU 11 H -0.02 0.10 0.11 -0.55 8.60 8.25 2guwA1 GLU 11 HA -0.01 0.05 0.38 -0.75 4.29 3.96 2guwA1 GLN 12 H -0.05 -0.07 -1.00 -0.55 8.47 6.80 2guwA1 GLN 12 HA -0.02 -0.03 0.64 -0.75 4.36 4.20 2guwA1 GLN 12 HB2 -0.03 -0.18 0.01 -0.04 2.15 1.90 2guwA1 GLN 12 HB3 -0.07 0.46 0.23 -0.04 2.02 2.60 2guwA1 GLN 12 HG2 -0.03 0.08 0.08 -0.04 2.40 2.49 2guwA1 GLN 12 HG3 -0.02 -0.07 0.19 -0.04 2.39 2.45 2guwA1 GLN 12 HE21 -0.00 -0.00 0.05 -0.04 6.97 6.98 2guwA1 GLN 12 HE22 -0.00 -0.12 0.15 -0.04 7.69 7.68 2guwA1 ALA 13 H -0.01 0.10 0.19 -0.55 8.40 8.13 2guwA1 ALA 13 HA -0.00 -0.02 0.49 -0.75 4.34 4.05 2guwA1 ALA 13 HB3 -0.03 0.16 0.11 -0.04 1.41 1.62 2guwA1 LEU 14 H -0.02 0.99 -0.86 -0.55 8.37 7.93 2guwA1 LEU 14 HA 0.00 0.05 0.40 -0.75 4.35 4.04 2guwA1 LEU 14 HB2 -0.02 0.27 0.08 -0.04 1.64 1.93 2guwA1 LEU 14 HB3 -0.00 0.05 -0.06 -0.04 1.64 1.58 2guwA1 LEU 14 HG 0.01 -0.09 -0.06 -0.04 1.64 1.45 2guwA1 LEU 14 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2guwA1 LEU 14 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2guwA1 ASP 15 H 0.00 0.12 -0.35 -0.55 8.40 7.62 2guwA1 ASP 15 HA 0.02 0.14 0.61 -0.75 4.63 4.64 2guwA1 ASP 15 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 2guwA1 ASP 15 HB3 0.01 -0.00 0.03 -0.04 2.70 2.70 2guwA1 ARG 16 H 0.01 0.02 -0.33 -0.55 8.46 7.61 2guwA1 ARG 16 HA 0.03 0.09 0.51 -0.75 4.34 4.21 2guwA1 ARG 16 HB2 0.01 0.05 0.23 -0.04 1.90 2.15 2guwA1 ARG 16 HB3 0.02 0.08 0.00 -0.04 1.80 1.86 2guwA1 ARG 16 HG2 0.01 -0.12 0.07 -0.04 1.67 1.59 2guwA1 ARG 16 HG3 0.01 0.12 0.11 -0.04 1.67 1.86 2guwA1 ARG 16 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 2guwA1 ARG 16 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2guwA1 LEU 17 H 0.03 0.63 -0.16 -0.55 8.37 8.32 2guwA1 LEU 17 HA 0.06 0.07 0.39 -0.75 4.35 4.11 2guwA1 LEU 17 HB2 0.03 0.08 0.10 -0.04 1.64 1.81 2guwA1 LEU 17 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.50 2guwA1 LEU 17 HG 0.02 0.25 0.03 -0.04 1.64 1.90 2guwA1 LEU 17 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2guwA1 LEU 17 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.76 2guwA1 GLU 18 H 0.05 0.39 -0.21 -0.55 8.60 8.28 2guwA1 GLU 18 HA 0.15 -0.08 0.34 -0.75 4.29 3.94 2guwA1 GLU 18 HB2 0.05 0.13 0.06 -0.04 2.09 2.28 2guwA1 GLU 18 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 2guwA1 GLU 18 HG2 0.05 -0.21 -0.02 -0.04 2.34 2.12 2guwA1 GLU 18 HG3 0.03 0.22 0.06 -0.04 2.34 2.61 2guwA1 GLU 19 H 0.06 0.18 -0.88 -0.55 8.60 7.41 2guwA1 GLU 19 HA 0.04 -0.00 0.41 -0.75 4.29 3.98 2guwA1 LEU 20 H 0.06 0.83 0.20 -0.55 8.37 8.92 2guwA1 LEU 20 HA 0.05 -0.01 0.42 -0.75 4.35 4.05 2guwA1 LEU 20 HB2 0.09 0.06 0.20 -0.04 1.64 1.95 2guwA1 LEU 20 HB3 0.09 0.01 0.07 -0.04 1.64 1.76 2guwA1 LEU 20 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 2guwA1 LEU 20 HD13 0.05 0.04 -0.16 -0.04 0.93 0.82 2guwA1 LEU 20 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2guwA1 TYR 21 H 0.19 0.79 -0.26 -0.55 8.29 8.46 2guwA1 TYR 21 HA 0.04 0.07 0.53 -0.75 4.56 4.44 2guwA1 TYR 21 HB2 0.05 0.07 0.06 -0.04 3.06 3.20 2guwA1 TYR 21 HB3 0.02 -0.04 0.19 -0.04 2.98 3.12 2guwA1 TYR 21 HD2 0.03 0.07 0.08 -0.04 7.15 7.29 2guwA1 TYR 21 HE2 0.02 0.06 0.04 -0.04 6.85 6.93 2guwA1 GLU 22 H 0.10 0.52 0.13 -0.55 8.60 8.80 2guwA1 GLU 22 HA -0.24 -0.07 0.40 -0.75 4.29 3.62 2guwA1 GLU 22 HB2 0.01 0.18 0.15 -0.04 2.09 2.38 2guwA1 GLU 22 HB3 -0.03 -0.08 0.13 -0.04 1.99 1.97 2guwA1 GLU 22 HG2 0.01 -0.09 0.11 -0.04 2.34 2.33 2guwA1 GLU 22 HG3 0.11 0.09 0.24 -0.04 2.34 2.74 2guwA1 GLN 23 H 0.01 0.35 -0.86 -0.55 8.47 7.42 2guwA1 GLN 23 HA -0.01 -0.06 0.46 -0.75 4.36 4.00 2guwA1 GLN 23 HB2 0.02 0.20 0.06 -0.04 2.15 2.39 2guwA1 GLN 23 HB3 0.02 0.26 0.28 -0.04 2.02 2.55 2guwA1 GLN 23 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 2guwA1 GLN 23 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.31 2guwA1 GLN 23 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.88 2guwA1 GLN 23 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 2guwA1 SER 24 H -0.00 0.76 0.24 -0.55 8.46 8.91 2guwA1 SER 24 HA 0.05 0.23 0.67 -0.75 4.49 4.69 2guwA1 SER 24 HB2 0.00 0.10 0.19 -0.04 3.95 4.21 2guwA1 SER 24 HB3 0.08 -0.24 -0.02 -0.04 3.93 3.70 2guwA1 VAL 25 H -0.18 0.65 -0.11 -0.55 8.24 8.05 2guwA1 VAL 25 HA -0.12 0.03 0.40 -0.75 4.13 3.69 2guwA1 VAL 25 HB -0.29 0.02 0.10 -0.04 2.12 1.91 2guwA1 VAL 25 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 2guwA1 VAL 25 HG23 -0.72 0.04 -0.05 -0.04 0.95 0.19 2guwA1 ASN 26 H -0.07 0.57 -0.03 -0.55 8.53 8.45 2guwA1 ASN 26 HA -0.03 0.03 0.54 -0.75 4.76 4.55 2guwA1 ASN 26 HB2 -0.02 0.17 0.19 -0.04 2.88 3.18 2guwA1 ASN 26 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 2guwA1 ASN 26 HD21 -0.06 -0.10 0.09 -0.04 7.03 6.93 2guwA1 ASN 26 HD22 -0.07 0.60 0.29 -0.04 7.74 8.52 2guwA1 ALA 27 H 0.03 0.51 -0.15 -0.55 8.40 8.25 2guwA1 ALA 27 HA 0.06 -0.04 0.40 -0.75 4.34 4.00 2guwA1 ALA 27 HB3 0.07 0.05 0.16 -0.04 1.41 1.65 2guwA1 LEU 28 H 0.16 0.58 -0.20 -0.55 8.37 8.36 2guwA1 LEU 28 HA 0.27 -0.02 0.45 -0.75 4.35 4.30 2guwA1 LEU 28 HB2 -0.05 0.04 0.13 -0.04 1.64 1.73 2guwA1 LEU 28 HB3 -0.04 0.12 0.16 -0.04 1.64 1.84 2guwA1 LEU 28 HG -0.17 -0.06 -0.19 -0.04 1.64 1.18 2guwA1 LEU 28 HD13 -0.83 -0.03 0.06 -0.04 0.93 0.09 2guwA1 LEU 28 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 2guwA1 ARG 29 H -0.00 0.67 -0.02 -0.55 8.46 8.56 2guwA1 ARG 29 HA -0.06 -0.02 0.35 -0.75 4.34 3.86 2guwA1 ARG 29 HB2 -0.04 0.10 0.16 -0.04 1.90 2.08 2guwA1 ARG 29 HB3 -0.02 0.02 0.18 -0.04 1.80 1.94 2guwA1 ARG 29 HG2 -0.03 -0.05 -0.10 -0.04 1.67 1.44 2guwA1 ARG 29 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 2guwA1 ARG 29 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.13 2guwA1 ARG 29 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2guwA1 GLU 30 H 0.03 0.59 -0.43 -0.55 8.60 8.25 2guwA1 GLU 30 HA 0.01 0.01 0.56 -0.75 4.29 4.11 2guwA1 ALA 31 H 0.13 0.74 0.13 -0.55 8.40 8.85 2guwA1 ALA 31 HA 0.17 -0.04 0.31 -0.75 4.34 4.02 2guwA1 ALA 31 HB3 0.38 0.02 0.11 -0.04 1.41 1.88 2guwA1 ILE 32 H -0.03 0.62 -0.38 -0.55 8.25 7.91 2guwA1 ILE 32 HA -0.45 0.04 0.40 -0.75 4.18 3.41 2guwA1 ILE 32 HB -0.23 0.15 0.05 -0.04 1.89 1.82 2guwA1 ILE 32 HG12 -1.43 -0.06 -0.00 -0.04 1.49 -0.03 2guwA1 ILE 32 HG13 -0.41 0.10 0.04 -0.04 1.21 0.90 2guwA1 ILE 32 HG23 -0.44 -0.03 -0.14 -0.04 0.93 0.28 2guwA1 ILE 32 HD13 -0.32 -0.02 -0.08 -0.04 0.88 0.41 2guwA1 ALA 33 H -0.04 0.44 -0.10 -0.55 8.40 8.15 2guwA1 ALA 33 HA -0.03 -0.05 0.47 -0.75 4.34 3.97 2guwA1 ALA 33 HB3 -0.01 0.03 0.17 -0.04 1.41 1.56 2guwA1 ASP 34 H 0.05 0.77 -0.20 -0.55 8.40 8.47 2guwA1 ASP 34 HA 0.03 -0.03 0.27 -0.75 4.63 4.15 2guwA1 ASP 34 HB2 0.12 0.30 0.05 -0.04 2.71 3.14 2guwA1 ASP 34 HB3 0.07 -0.11 -0.02 -0.04 2.70 2.60 2guwA1 TYR 35 H 0.15 0.31 -0.73 -0.55 8.29 7.47 2guwA1 TYR 35 HA 0.04 -0.11 0.76 -0.75 4.56 4.49 2guwA1 TYR 35 HB2 0.31 0.19 0.04 -0.04 3.06 3.57 2guwA1 TYR 35 HB3 -0.02 0.06 0.11 -0.04 2.98 3.10 2guwA1 TYR 35 HD2 0.06 0.14 -0.30 -0.04 7.15 7.00 2guwA1 TYR 35 HE2 -0.09 -0.04 -0.09 -0.04 6.85 6.59 2guwA1 VAL 36 H 0.07 0.52 0.04 -0.55 8.24 8.33 2guwA1 VAL 36 HA 0.07 -0.03 0.35 -0.75 4.13 3.77 2guwA1 VAL 36 HB -0.01 0.00 0.25 -0.04 2.12 2.32 2guwA1 VAL 36 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2guwA1 VAL 36 HG23 -0.04 0.10 0.07 -0.04 0.95 1.03 2guwA1 ASP 37 H -0.02 0.23 -0.01 -0.55 8.40 8.06 2guwA1 ASP 37 HA -0.04 0.12 0.71 -0.75 4.63 4.66 2guwA1 ASP 37 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.78 2guwA1 ASP 37 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 2guwA1 ASN 38 H -0.10 0.45 -0.39 -0.55 8.53 7.94 2guwA1 ASN 38 HA -0.06 -0.02 0.38 -0.75 4.76 4.31 2guwA1 ASN 38 HB2 -0.03 0.14 -0.06 -0.04 2.88 2.89 2guwA1 ASN 38 HB3 -0.04 0.40 -0.10 -0.04 2.79 3.01 2guwA1 ASN 38 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 2guwA1 ASN 38 HD22 -0.02 0.01 0.03 -0.04 7.74 7.73 2guwA1 GLY 39 H -0.22 0.31 0.06 -0.55 8.43 8.04 2guwA1 GLY 39 HA2 -0.96 0.12 0.41 -0.51 4.01 3.07 2guwA1 GLY 39 HA3 -0.35 0.03 0.69 -0.51 4.01 3.87 2guwA1 THR 40 H -0.09 0.40 0.05 -0.55 8.28 8.08 2guwA1 THR 40 HA -0.04 -0.02 0.39 -0.75 4.39 3.97 2guwA1 THR 40 HB 0.06 0.06 -0.10 -0.04 4.32 4.29 2guwA1 THR 40 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.97 2guwA1 LEU 41 H 0.00 0.06 0.18 -0.55 8.37 8.06 2guwA1 LEU 41 HA 0.09 0.19 0.64 -0.75 4.35 4.53 2guwA1 LEU 41 HB2 -0.02 -0.10 0.09 -0.04 1.64 1.56 2guwA1 LEU 41 HB3 -0.06 0.08 0.04 -0.04 1.64 1.67 2guwA1 LEU 41 HG -0.09 -0.06 0.03 -0.04 1.64 1.49 2guwA1 LEU 41 HD13 -0.14 0.02 -0.06 -0.04 0.93 0.70 2guwA1 LEU 41 HD23 -0.06 0.01 0.08 -0.04 0.89 0.88 2guwA1 PRO 42 HA 0.05 0.03 0.52 -0.51 4.44 4.53 2guwA1 PRO 42 HB2 0.07 -0.02 -0.08 -0.04 2.28 2.22 2guwA1 PRO 42 HB3 0.20 0.03 0.03 -0.04 2.02 2.25 2guwA1 PRO 42 HG2 -0.08 0.01 0.02 -0.04 2.03 1.94 2guwA1 PRO 42 HG3 -0.20 0.07 -0.00 -0.04 2.03 1.86 2guwA1 PRO 42 HD2 -0.23 0.10 0.18 -0.04 3.68 3.69 2guwA1 PRO 42 HD3 -0.04 0.24 0.08 -0.04 3.65 3.89 2guwA1 ASP 43 H -0.01 0.11 0.13 -0.55 8.40 8.09 2guwA1 ASP 43 HA -0.00 0.18 0.45 -0.75 4.63 4.50 2guwA1 ASP 43 HB2 0.00 0.12 0.16 -0.04 2.71 2.95 2guwA1 ASP 43 HB3 -0.02 -0.04 0.21 -0.04 2.70 2.81 2guwA1 PRO 44 HA -0.02 0.11 0.39 -0.51 4.44 4.41 2guwA1 PRO 44 HB2 0.01 0.02 0.04 -0.04 2.28 2.32 2guwA1 PRO 44 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 2guwA1 PRO 44 HG2 0.03 -0.05 0.06 -0.04 2.03 2.03 2guwA1 PRO 44 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2guwA1 PRO 44 HD2 0.01 0.00 0.25 -0.04 3.68 3.90 2guwA1 PRO 44 HD3 -0.00 0.37 0.26 -0.04 3.65 4.24 2guwA1 HIS 45 H 0.08 0.07 -0.37 -0.55 8.41 7.65 2guwA1 HIS 45 HA -0.04 0.18 0.55 -0.75 4.63 4.56 2guwA1 HIS 45 HB2 -0.03 0.03 0.05 -0.04 3.26 3.27 2guwA1 HIS 45 HB3 -0.04 -0.08 0.08 -0.04 3.20 3.12 2guwA1 HIS 45 HD2 -0.03 -0.01 -0.11 -0.04 6.97 6.77 2guwA1 HIS 45 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 2guwA1 ALA 46 H 0.01 0.08 -0.03 -0.55 8.40 7.92 2guwA1 ALA 46 HA -0.19 0.11 0.32 -0.75 4.34 3.83 2guwA1 ALA 46 HB3 -0.08 0.04 0.07 -0.04 1.41 1.39 2guwA1 ARG 47 H -0.13 0.41 -0.43 -0.55 8.46 7.76 2guwA1 ARG 47 HA -0.37 -0.15 0.50 -0.75 4.34 3.56 2guwA1 ARG 47 HB2 -0.16 0.16 -0.05 -0.04 1.90 1.81 2guwA1 ARG 47 HB3 -0.08 0.10 0.02 -0.04 1.80 1.80 2guwA1 ARG 47 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.52 2guwA1 ARG 47 HG3 -0.33 -0.06 -0.01 -0.04 1.67 1.22 2guwA1 ARG 47 HD2 0.10 0.03 -0.11 -0.04 3.22 3.19 2guwA1 ARG 47 HD3 0.04 0.02 -0.06 -0.04 3.22 3.18 2guwA1 LEU 48 H -0.11 0.41 -0.23 -0.55 8.37 7.89 2guwA1 LEU 48 HA -0.10 0.02 0.36 -0.75 4.35 3.88 2guwA1 LEU 48 HB2 -0.06 0.35 0.32 -0.04 1.64 2.21 2guwA1 LEU 48 HB3 -0.12 0.01 0.07 -0.04 1.64 1.55 2guwA1 LEU 48 HG -0.03 -0.06 0.06 -0.04 1.64 1.57 2guwA1 LEU 48 HD13 -0.09 -0.01 0.09 -0.04 0.93 0.88 2guwA1 LEU 48 HD23 -0.03 -0.00 0.05 -0.04 0.89 0.86 2guwA1 ASN 49 H -0.20 0.08 -1.05 -0.55 8.53 6.81 2guwA1 ASN 49 HA -0.16 0.14 0.75 -0.75 4.76 4.74 2guwA1 ASN 49 HB2 -0.34 -0.01 -0.05 -0.04 2.88 2.44 2guwA1 ASN 49 HB3 -0.20 0.05 -0.03 -0.04 2.79 2.57 2guwA1 ASN 49 HD21 -0.07 -0.03 -0.00 -0.04 7.03 6.89 2guwA1 ASN 49 HD22 -0.13 -0.05 -0.04 -0.04 7.74 7.47 2guwA1 GLY 50 H -0.15 0.46 -0.20 -0.55 8.43 7.99 2guwA1 GLY 50 HA2 -0.05 -0.02 0.20 -0.51 4.01 3.63 2guwA1 GLY 50 HA3 -0.05 0.17 0.81 -0.51 4.01 4.43 2guwA1 LEU 51 H -0.28 0.12 0.31 -0.55 8.37 7.97 2guwA1 LEU 51 HA -0.23 0.04 0.30 -0.75 4.35 3.70 2guwA1 LEU 51 HB2 -0.48 -0.07 -0.36 -0.04 1.64 0.69 2guwA1 LEU 51 HB3 -1.48 -0.01 -0.01 -0.04 1.64 0.10 2guwA1 LEU 51 HG -0.25 -0.04 -0.09 -0.04 1.64 1.22 2guwA1 LEU 51 HD13 -0.38 0.00 -0.08 -0.04 0.93 0.43 2guwA1 LEU 51 HD23 -0.24 0.02 -0.12 -0.04 0.89 0.51 2guwA1 PHE 52 H -0.35 0.07 -0.25 -0.55 8.34 7.26 2guwA1 PHE 52 HA -0.02 0.17 0.77 -0.75 4.62 4.78 2guwA1 PHE 52 HB2 -0.02 -0.04 0.15 -0.04 3.15 3.20 2guwA1 PHE 52 HB3 -0.01 0.24 0.17 -0.04 3.06 3.41 2guwA1 PHE 52 HD2 0.03 -0.00 -0.09 -0.04 7.28 7.17 2guwA1 PHE 52 HE2 0.07 0.02 -0.04 -0.04 7.38 7.39 2guwA1 PHE 52 HZ 0.00 0.05 -0.03 -0.04 7.32 7.30 2guwA1 VAL 53 H 0.08 0.37 -0.01 -0.55 8.24 8.13 2guwA1 VAL 53 HA 0.14 0.11 0.97 -0.75 4.13 4.59 2guwA1 VAL 53 HB 0.16 -0.02 -0.14 -0.04 2.12 2.08 2guwA1 VAL 53 HG13 0.08 -0.04 -0.30 -0.04 0.97 0.67 2guwA1 VAL 53 HG23 0.07 0.05 -0.06 -0.04 0.95 0.98 2guwA1 TYR 54 H 0.30 0.65 0.24 -0.55 8.29 8.94 2guwA1 TYR 54 HA 0.19 0.07 0.49 -0.75 4.56 4.55 2guwA1 TYR 54 HB2 0.17 -0.05 0.14 -0.04 3.06 3.27 2guwA1 TYR 54 HB3 0.12 0.14 0.02 -0.04 2.98 3.22 2guwA1 TYR 54 HD2 0.15 0.15 -0.09 -0.04 7.15 7.32 2guwA1 TYR 54 HE2 0.11 0.00 -0.10 -0.04 6.85 6.82 2guwA1 PRO 55 HA 0.13 0.18 0.56 -0.51 4.44 4.81 2guwA1 PRO 55 HB2 0.10 -0.06 0.03 -0.04 2.28 2.31 2guwA1 PRO 55 HB3 0.10 0.04 0.14 -0.04 2.02 2.27 2guwA1 PRO 55 HG2 0.21 -0.06 0.07 -0.04 2.03 2.21 2guwA1 PRO 55 HG3 0.19 0.04 -0.06 -0.04 2.03 2.17 2guwA1 PRO 55 HD2 0.34 0.27 0.31 -0.04 3.68 4.55 2guwA1 PRO 55 HD3 0.34 0.14 0.28 -0.04 3.65 4.37 2guwA1 SER 56 H 0.08 0.55 0.23 -0.55 8.46 8.78 2guwA1 SER 56 HA 0.08 0.11 0.83 -0.75 4.49 4.75 2guwA1 SER 56 HB2 0.09 -0.03 -0.18 -0.04 3.95 3.79 2guwA1 SER 56 HB3 0.06 -0.03 -0.32 -0.04 3.93 3.59 2guwA1 LEU 57 H 0.03 0.28 -0.12 -0.55 8.37 8.01 2guwA1 LEU 57 HA 0.02 0.05 0.61 -0.75 4.35 4.27 2guwA1 LEU 57 HB2 0.02 0.01 -0.19 -0.04 1.64 1.43 2guwA1 LEU 57 HB3 0.02 0.10 -0.05 -0.04 1.64 1.66 2guwA1 LEU 57 HG -0.00 -0.00 -0.15 -0.04 1.64 1.44 2guwA1 LEU 57 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2guwA1 LEU 57 HD23 -0.02 0.01 -0.42 -0.04 0.89 0.43 2guwA1 SER 58 H 0.01 0.13 -0.01 -0.55 8.46 8.04 2guwA1 SER 58 HA -0.00 0.27 1.00 -0.75 4.49 5.00 2guwA1 SER 58 HB2 0.00 0.00 -0.13 -0.04 3.95 3.79 2guwA1 SER 58 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 2guwA1 VAL 59 H -0.01 0.18 1.34 -0.55 8.24 9.20 2guwA1 VAL 59 HA -0.00 0.40 0.72 -0.75 4.13 4.50 2guwA1 VAL 59 HB -0.04 -0.01 -0.03 -0.04 2.12 1.99 2guwA1 VAL 59 HG13 -0.04 0.00 -0.47 -0.04 0.97 0.43 2guwA1 VAL 59 HG23 -0.05 0.02 -0.55 -0.04 0.95 0.33 2guwA1 THR 84 HA -0.01 0.15 0.46 -0.75 4.39 4.23 2guwA1 THR 84 HB -0.00 -0.24 0.26 -0.04 4.32 4.29 2guwA1 THR 84 HG23 -0.00 -0.01 0.09 -0.04 1.22 1.26 2guwA1 THR 85 H 0.00 0.36 0.20 -0.55 8.28 8.29 2guwA1 THR 85 HA 0.02 0.03 0.79 -0.75 4.39 4.48 2guwA1 THR 85 HB 0.00 0.07 -0.21 -0.04 4.32 4.14 2guwA1 THR 85 HG23 0.02 0.06 -0.12 -0.04 1.22 1.14 2guwA1 THR 86 H 0.04 0.04 0.15 -0.55 8.28 7.96 2guwA1 THR 86 HA 0.06 0.09 0.55 -0.75 4.39 4.33 2guwA1 THR 86 HB 0.14 -0.03 0.13 -0.04 4.32 4.51 2guwA1 THR 86 HG23 -0.07 -0.14 0.10 -0.04 1.22 1.07 2guwA1 VAL 87 H 0.06 0.52 0.23 -0.55 8.24 8.50 2guwA1 VAL 87 HA -0.01 0.23 0.97 -0.75 4.13 4.57 2guwA1 VAL 87 HB 0.05 0.01 0.07 -0.04 2.12 2.21 2guwA1 VAL 87 HG13 0.04 0.04 -0.18 -0.04 0.97 0.83 2guwA1 VAL 87 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.65 2guwA1 THR 88 H -0.07 0.37 0.15 -0.55 8.28 8.18 2guwA1 THR 88 HA -0.29 0.13 0.74 -0.75 4.39 4.21 2guwA1 THR 88 HB 0.11 0.04 -0.12 -0.04 4.32 4.31 2guwA1 THR 88 HG23 -0.16 0.02 -0.13 -0.04 1.22 0.91 2guwA1 ARG 89 H -1.52 0.14 0.11 -0.55 8.46 6.64 2guwA1 ARG 89 HA -0.39 0.00 0.33 -0.75 4.34 3.53 2guwA1 ARG 89 HB2 -0.56 0.19 -0.06 -0.04 1.90 1.43 2guwA1 ARG 89 HB3 -0.27 -0.06 0.17 -0.04 1.80 1.59 2guwA1 ARG 89 HG2 -0.12 -0.07 -0.10 -0.04 1.67 1.34 2guwA1 ARG 89 HG3 -0.18 0.08 -0.10 -0.04 1.67 1.42 2guwA1 ARG 89 HD2 0.12 -0.06 0.06 -0.04 3.22 3.30 2guwA1 ARG 89 HD3 0.22 0.05 0.00 -0.04 3.22 3.45 2guwA1 PRO 90 HA -0.04 0.17 0.21 -0.51 4.44 4.27 2guwA1 PRO 90 HB2 -0.01 0.09 -0.11 -0.04 2.28 2.20 2guwA1 PRO 90 HB3 -0.06 0.08 -0.10 -0.04 2.02 1.90 2guwA1 PRO 90 HG2 -0.02 -0.06 -0.04 -0.04 2.03 1.87 2guwA1 PRO 90 HG3 -0.02 0.07 -0.37 -0.04 2.03 1.66 2guwA1 PRO 90 HD2 -0.98 0.02 0.06 -0.04 3.68 2.73 2guwA1 PRO 90 HD3 -0.57 0.14 -0.26 -0.04 3.65 2.92 2guwA1 ALA 91 H -0.05 0.04 -0.36 -0.55 8.40 7.49 2guwA1 ALA 91 HA 0.02 0.08 0.39 -0.75 4.34 4.07 2guwA1 ALA 91 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2guwA1 LEU 92 H -0.13 0.27 -0.19 -0.55 8.37 7.78 2guwA1 LEU 92 HA -0.00 0.06 0.49 -0.75 4.35 4.13 2guwA1 LEU 92 HB2 -0.14 -0.13 0.10 -0.04 1.64 1.43 2guwA1 LEU 92 HB3 -0.44 0.18 0.17 -0.04 1.64 1.50 2guwA1 LEU 92 HG 0.01 0.10 -0.20 -0.04 1.64 1.50 2guwA1 LEU 92 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2guwA1 LEU 92 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.54 2guwA1 PHE 93 H -0.09 0.37 -0.08 -0.55 8.34 8.00 2guwA1 PHE 93 HA 0.06 0.14 0.56 -0.75 4.62 4.63 2guwA1 PHE 93 HB2 0.02 -0.01 0.01 -0.04 3.15 3.14 2guwA1 PHE 93 HB3 0.16 -0.03 0.12 -0.04 3.06 3.26 2guwA1 PHE 93 HD2 0.00 -0.02 -0.16 -0.04 7.28 7.06 2guwA1 PHE 93 HE2 -0.07 -0.04 -0.08 -0.04 7.38 7.15 2guwA1 PHE 93 HZ -0.12 -0.04 -0.13 -0.04 7.32 7.00 2guwA1 ARG 94 H 0.10 0.20 -1.03 -0.55 8.46 7.18 2guwA1 ARG 94 HA 0.07 0.02 0.36 -0.75 4.34 4.03 2guwA1 ARG 94 HB2 0.04 0.12 0.24 -0.04 1.90 2.26 2guwA1 ARG 94 HB3 0.06 -0.09 0.18 -0.04 1.80 1.90 2guwA1 ARG 94 HG2 0.03 -0.05 -0.12 -0.04 1.67 1.50 2guwA1 ARG 94 HG3 0.03 -0.04 -0.01 -0.04 1.67 1.61 2guwA1 ARG 94 HD2 0.03 -0.05 0.03 -0.04 3.22 3.18 2guwA1 ARG 94 HD3 0.03 0.04 0.05 -0.04 3.22 3.30 2guwA1 ALA 95 H 0.09 0.23 -0.03 -0.55 8.40 8.15 2guwA1 ALA 95 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 2guwA1 ALA 95 HB3 0.08 0.03 0.09 -0.04 1.41 1.58 2guwA1 TYR 96 H 0.20 0.15 -0.26 -0.55 8.29 7.84 2guwA1 TYR 96 HA -0.02 0.03 0.35 -0.75 4.56 4.16 2guwA1 TYR 96 HB2 -0.05 0.04 0.06 -0.04 3.06 3.08 2guwA1 TYR 96 HB3 -0.04 0.03 0.05 -0.04 2.98 2.98 2guwA1 TYR 96 HD2 -0.15 -0.03 -0.05 -0.04 7.15 6.87 2guwA1 TYR 96 HE2 -0.12 0.02 -0.04 -0.04 6.85 6.66 2guwA1 LEU 97 H 0.08 0.71 -0.19 -0.55 8.37 8.42 2guwA1 LEU 97 HA -0.22 0.07 0.47 -0.75 4.35 3.91 2guwA1 LEU 97 HB2 0.04 0.18 0.17 -0.04 1.64 1.99 2guwA1 LEU 97 HB3 -0.02 -0.13 -0.01 -0.04 1.64 1.45 2guwA1 LEU 97 HG 0.18 0.07 0.01 -0.04 1.64 1.86 2guwA1 LEU 97 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.85 2guwA1 LEU 97 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2guwA1 LEU 98 H -0.03 0.55 -0.08 -0.55 8.37 8.26 2guwA1 LEU 98 HA -0.06 -0.01 0.61 -0.75 4.35 4.13 2guwA1 GLU 99 H -0.05 0.69 0.12 -0.55 8.60 8.81 2guwA1 GLU 99 HA -0.05 -0.06 0.32 -0.75 4.29 3.74 2guwA1 GLU 99 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 2guwA1 GLU 99 HB3 -0.10 0.17 0.06 -0.04 1.99 2.08 2guwA1 GLU 99 HG2 -0.05 0.02 -0.05 -0.04 2.34 2.22 2guwA1 GLU 99 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 2guwA1 GLN 100 H -0.21 0.16 -0.95 -0.55 8.47 6.92 2guwA1 GLN 100 HA -0.16 0.13 0.76 -0.75 4.36 4.34 2guwA1 GLN 100 HB2 -0.40 0.14 0.04 -0.04 2.15 1.88 2guwA1 GLN 100 HB3 -0.24 -0.05 -0.03 -0.04 2.02 1.66 2guwA1 GLN 100 HG2 -0.35 -0.04 -0.15 -0.04 2.40 1.83 2guwA1 GLN 100 HG3 -0.62 0.04 -0.03 -0.04 2.39 1.74 2guwA1 GLN 100 HE21 -0.08 -0.04 -0.01 -0.04 6.97 6.80 2guwA1 GLN 100 HE22 -0.09 0.01 -0.05 -0.04 7.69 7.52 2guwA1 LEU 101 H -0.13 0.27 -0.05 -0.55 8.37 7.92 2guwA1 LEU 101 HA -0.10 0.09 0.52 -0.75 4.35 4.11 2guwA1 ASN 102 H -0.12 0.36 0.17 -0.55 8.53 8.39 2guwA1 ASN 102 HA -0.16 -0.05 0.54 -0.75 4.76 4.34 2guwA1 ASN 102 HB2 -0.76 -0.02 0.10 -0.04 2.88 2.15 2guwA1 ASN 102 HB3 -0.24 -0.06 0.17 -0.04 2.79 2.62 2guwA1 ASN 102 HD21 -0.05 0.06 -0.10 -0.04 7.03 6.91 2guwA1 ASN 102 HD22 -0.12 -0.04 -0.17 -0.04 7.74 7.37 2guwA1 LEU 103 H -0.10 0.27 -0.69 -0.55 8.37 7.30 2guwA1 LEU 103 HA -0.03 0.01 0.32 -0.75 4.35 3.89 2guwA1 VAL 104 H -0.04 -0.16 -1.15 -0.55 8.24 6.33 2guwA1 VAL 104 HA -0.06 0.17 0.71 -0.75 4.13 4.19 2guwA1 VAL 104 HB -0.06 0.17 0.06 -0.04 2.12 2.25 2guwA1 VAL 104 HG13 -0.20 -0.05 -0.07 -0.04 0.97 0.61 2guwA1 VAL 104 HG23 -0.16 0.04 -0.17 -0.04 0.95 0.62 2guwA1 TYR 105 H 0.07 0.15 0.18 -0.55 8.29 8.14 2guwA1 TYR 105 HA 0.03 0.03 0.62 -0.75 4.56 4.49 2guwA1 TYR 105 HB2 -0.04 0.11 0.13 -0.04 3.06 3.23 2guwA1 TYR 105 HB3 -0.10 -0.04 0.26 -0.04 2.98 3.06 2guwA1 TYR 105 HD2 0.16 0.16 0.10 -0.04 7.15 7.52 2guwA1 TYR 105 HE2 0.14 0.02 -0.00 -0.04 6.85 6.96 2guwA1 HIS 106 H 0.06 0.61 0.15 -0.55 8.41 8.69 2guwA1 HIS 106 HA -0.13 0.06 0.49 -0.75 4.63 4.30 2guwA1 HIS 106 HB2 0.04 0.14 0.09 -0.04 3.26 3.49 2guwA1 HIS 106 HB3 0.00 -0.02 0.20 -0.04 3.20 3.35 2guwA1 HIS 106 HD2 0.04 0.03 0.01 -0.04 6.97 7.01 2guwA1 HIS 106 HE1 0.22 -0.05 0.06 -0.04 7.75 7.94 2guwA1 ASP 107 H 0.10 0.04 -0.89 -0.55 8.40 7.11 2guwA1 ASP 107 HA -0.01 0.06 0.39 -0.75 4.63 4.32 2guwA1 ASP 107 HB2 0.05 -0.03 0.14 -0.04 2.71 2.82 2guwA1 ASP 107 HB3 0.08 0.12 -0.16 -0.04 2.70 2.70 2guwA1 TYR 108 H 0.10 -0.13 0.20 -0.55 8.29 7.90 2guwA1 TYR 108 HA -0.04 0.12 0.68 -0.75 4.56 4.56 2guwA1 TYR 108 HB2 -0.03 0.33 0.11 -0.04 3.06 3.44 2guwA1 TYR 108 HB3 -0.04 -0.06 0.09 -0.04 2.98 2.93 2guwA1 TYR 108 HD2 -0.03 -0.12 -0.25 -0.04 7.15 6.71 2guwA1 TYR 108 HE2 -0.02 -0.04 0.01 -0.04 6.85 6.76 2guwA1 GLY 109 H -0.04 0.09 0.33 -0.55 8.43 8.27 2guwA1 GLY 109 HA2 -0.19 0.05 0.44 -0.51 4.01 3.80 2guwA1 GLY 109 HA3 -0.07 0.00 0.42 -0.51 4.01 3.85 2guwA1 ALA 110 H 0.07 0.07 -0.09 -0.55 8.40 7.90 2guwA1 ALA 110 HA -0.29 0.14 0.79 -0.75 4.34 4.22 2guwA1 ALA 110 HB3 -0.01 0.06 -0.00 -0.04 1.41 1.41 2guwA1 HIS 111 H -0.28 0.18 0.20 -0.55 8.41 7.96 2guwA1 HIS 111 HA 0.07 0.07 0.84 -0.75 4.63 4.86 2guwA1 HIS 111 HB2 0.04 -0.01 -0.01 -0.04 3.26 3.24 2guwA1 HIS 111 HB3 0.04 0.01 0.06 -0.04 3.20 3.26 2guwA1 HIS 111 HD2 0.04 -0.02 0.04 -0.04 6.97 6.99 2guwA1 HIS 111 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.75 2guwA1 ILE 112 H 0.06 0.14 0.13 -0.55 8.25 8.04 2guwA1 ILE 112 HA 0.03 0.38 1.02 -0.75 4.18 4.85 2guwA1 ILE 112 HB -0.01 -0.05 -0.01 -0.04 1.89 1.77 2guwA1 ILE 112 HG12 -0.06 -0.18 -0.02 -0.04 1.49 1.19 2guwA1 ILE 112 HG13 -0.04 0.07 0.09 -0.04 1.21 1.29 2guwA1 ILE 112 HG23 -0.02 0.05 -0.25 -0.04 0.93 0.67 2guwA1 ILE 112 HD13 -0.08 0.09 -0.22 -0.04 0.88 0.63 2guwA1 ALA 113 H 0.03 0.19 0.01 -0.55 8.40 8.08 2guwA1 ALA 113 HA 0.02 0.26 0.86 -0.75 4.34 4.72 2guwA1 ALA 113 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2guwA1 VAL 114 H 0.01 0.27 -0.10 -0.55 8.24 7.86 2guwA1 VAL 114 HA 0.02 0.17 0.54 -0.75 4.13 4.11 2guwA1 VAL 114 HB 0.01 -0.00 0.13 -0.04 2.12 2.22 2guwA1 VAL 114 HG13 0.01 -0.01 0.16 -0.04 0.97 1.09 2guwA1 VAL 114 HG23 0.04 0.03 -0.08 -0.04 0.95 0.89 2guwA1 GLU 115 H 0.04 0.35 0.25 -0.55 8.60 8.70 2guwA1 GLU 115 HA 0.04 0.11 0.62 -0.75 4.29 4.30 2guwA1 GLU 115 HB2 0.04 -0.13 0.22 -0.04 2.09 2.18 2guwA1 GLU 115 HB3 0.03 0.13 -0.15 -0.04 1.99 1.95 2guwA1 GLU 115 HG2 0.03 0.03 -0.09 -0.04 2.34 2.27 2guwA1 GLU 115 HG3 0.04 0.06 -0.18 -0.04 2.34 2.22 2guwA1 ALA 116 H 0.06 0.20 0.17 -0.55 8.40 8.28 2guwA1 ALA 116 HA 0.09 0.13 0.90 -0.75 4.34 4.70 2guwA1 ALA 116 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 2guwA1 SER 117 H 0.14 0.42 0.05 -0.55 8.46 8.53 2guwA1 SER 117 HA 0.08 0.11 0.56 -0.75 4.49 4.49 2guwA1 SER 117 HB2 0.16 -0.14 0.11 -0.04 3.95 4.04 2guwA1 SER 117 HB3 0.15 0.02 -0.07 -0.04 3.93 3.99 2guwA1 HIS 118 H -0.04 0.13 0.05 -0.55 8.41 8.01 2guwA1 HIS 118 HA -0.06 0.25 0.75 -0.75 4.63 4.82 2guwA1 HIS 118 HB2 -0.25 -0.03 0.13 -0.04 3.26 3.07 2guwA1 HIS 118 HB3 -0.13 0.01 0.19 -0.04 3.20 3.23 2guwA1 HIS 118 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.87 2guwA1 HIS 118 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 2guwA1 HIS 119 H 0.16 0.19 -0.48 -0.55 8.41 7.75 2guwA1 HIS 119 HA 0.16 0.18 0.84 -0.75 4.63 5.05 2guwA1 HIS 119 HB2 0.21 -0.06 0.08 -0.04 3.26 3.46 2guwA1 HIS 119 HB3 0.21 0.06 -0.02 -0.04 3.20 3.40 2guwA1 HIS 119 HD2 0.07 -0.04 -0.03 -0.04 6.97 6.91 2guwA1 HIS 119 HE1 0.06 0.04 -0.00 -0.04 7.75 7.80 2guwA1 GLU 120 H 0.22 0.16 0.06 -0.55 8.60 8.50 2guwA1 GLU 120 HA 0.18 0.15 0.75 -0.75 4.29 4.62 2guwA1 GLU 120 HB2 0.15 -0.05 0.04 -0.04 2.09 2.19 2guwA1 GLU 120 HB3 0.16 0.13 0.03 -0.04 1.99 2.27 2guwA1 GLU 120 HG2 0.24 0.02 -0.10 -0.04 2.34 2.46 2guwA1 GLU 120 HG3 0.15 -0.05 -0.05 -0.04 2.34 2.35 2guwA1 ILE 121 H -0.04 0.32 0.12 -0.55 8.25 8.10 2guwA1 ILE 121 HA -0.13 0.06 0.41 -0.75 4.18 3.77 2guwA1 ILE 121 HB -0.18 0.01 -0.02 -0.04 1.89 1.66 2guwA1 ILE 121 HG12 -2.17 -0.01 -0.10 -0.04 1.49 -0.83 2guwA1 ILE 121 HG13 -0.44 -0.02 -0.21 -0.04 1.21 0.50 2guwA1 ILE 121 HG23 -0.08 0.03 -0.23 -0.04 0.93 0.61 2guwA1 ILE 121 HD13 -0.22 0.00 -0.15 -0.04 0.88 0.47 2guwA1 PRO 122 HA -0.03 0.27 0.19 -0.51 4.44 4.37 2guwA1 PRO 122 HB2 -0.23 -0.09 -0.05 -0.04 2.28 1.86 2guwA1 PRO 122 HB3 -0.15 -0.08 -0.29 -0.04 2.02 1.46 2guwA1 PRO 122 HG2 0.37 -0.06 -0.04 -0.04 2.03 2.26 2guwA1 PRO 122 HG3 0.16 0.21 -0.14 -0.04 2.03 2.22 2guwA1 PRO 122 HD2 0.56 0.01 0.12 -0.04 3.68 4.32 2guwA1 PRO 122 HD3 0.41 0.29 0.22 -0.04 3.65 4.53 2guwA1 TYR 123 H -0.04 0.62 0.27 -0.55 8.29 8.60 2guwA1 TYR 123 HA -0.14 0.03 0.31 -0.75 4.56 4.01 2guwA1 TYR 123 HB2 -0.23 -0.04 0.03 -0.04 3.06 2.79 2guwA1 TYR 123 HB3 -0.19 0.10 0.14 -0.04 2.98 2.99 2guwA1 TYR 123 HD2 -0.12 0.07 -0.27 -0.04 7.15 6.79 2guwA1 TYR 123 HE2 -0.09 0.01 -0.20 -0.04 6.85 6.53 2guwA1 PRO 124 HA -0.19 0.07 0.31 -0.51 4.44 4.12 2guwA1 PRO 124 HB2 -0.70 0.03 -0.10 -0.04 2.28 1.46 2guwA1 PRO 124 HB3 -0.38 0.04 0.03 -0.04 2.02 1.67 2guwA1 PRO 124 HG2 -0.66 -0.02 0.01 -0.04 2.03 1.32 2guwA1 PRO 124 HG3 -1.07 0.05 -0.00 -0.04 2.03 0.96 2guwA1 PRO 124 HD2 -0.68 0.03 -0.21 -0.04 3.68 2.79 2guwA1 PRO 124 HD3 -1.76 0.15 0.10 -0.04 3.65 2.09 2guwA1 TYR 125 H -0.20 0.41 -0.65 -0.55 8.29 7.30 2guwA1 TYR 125 HA -0.04 0.15 0.58 -0.75 4.56 4.49 2guwA1 TYR 125 HB2 0.01 0.14 -0.05 -0.04 3.06 3.12 2guwA1 TYR 125 HB3 0.04 -0.05 -0.01 -0.04 2.98 2.91 2guwA1 TYR 125 HD2 0.02 0.07 -0.08 -0.04 7.15 7.12 2guwA1 TYR 125 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 2guwA1 VAL 126 H 0.03 0.42 -0.09 -0.55 8.24 8.04 2guwA1 VAL 126 HA 0.01 0.07 0.55 -0.75 4.13 4.00 2guwA1 VAL 126 HB -0.04 -0.01 0.12 -0.04 2.12 2.15 2guwA1 VAL 126 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 2guwA1 VAL 126 HG23 -0.01 0.10 -0.06 -0.04 0.95 0.93 2guwA1 ILE 127 H 0.01 0.24 -0.49 -0.55 8.25 7.47 2guwA1 ILE 127 HA -0.01 0.10 0.55 -0.75 4.18 4.07 2guwA1 ILE 127 HB 0.00 0.05 0.02 -0.04 1.89 1.93 2guwA1 ILE 127 HG12 0.05 0.19 -0.07 -0.04 1.49 1.62 2guwA1 ILE 127 HG13 0.05 -0.07 -0.08 -0.04 1.21 1.06 2guwA1 ILE 127 HG23 -0.01 0.01 0.03 -0.04 0.93 0.93 2guwA1 ILE 127 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.63 2guwA1 ASP 128 H 0.00 0.36 -0.45 -0.55 8.40 7.77 2guwA1 ASP 128 HA 0.02 0.01 0.25 -0.75 4.63 4.15 2guwA1 ASP 128 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.80 2guwA1 ASP 128 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 2guwA1 GLY 129 H 0.01 0.20 0.16 -0.55 8.43 8.25 2guwA1 GLY 129 HA2 0.00 -0.04 0.34 -0.51 4.01 3.81 2guwA1 GLY 129 HA3 -0.00 0.10 0.94 -0.51 4.01 4.54 2guwA1 SER 130 H -0.00 0.14 0.06 -0.55 8.46 8.12 2guwA1 SER 130 HA -0.00 0.21 0.88 -0.75 4.49 4.82 2guwA1 SER 130 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 2guwA1 SER 130 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.84 2guwA1 ALA 131 H -0.01 0.16 0.07 -0.55 8.40 8.07 2guwA1 ALA 131 HA -0.01 0.21 0.93 -0.75 4.34 4.72 2guwA1 ALA 131 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 2guwA1 LEU 132 H -0.01 0.21 0.02 -0.55 8.37 8.03 2guwA1 LEU 132 HA -0.01 -0.01 0.47 -0.75 4.35 4.05 2guwA1 LEU 132 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 2guwA1 LEU 132 HB3 -0.02 0.00 0.17 -0.04 1.64 1.76 2guwA1 LEU 132 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 2guwA1 LEU 132 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2guwA1 LEU 132 HD23 -0.02 0.04 -0.20 -0.04 0.89 0.67 2guwA1 THR 133 H -0.01 0.09 0.26 -0.55 8.28 8.08 2guwA1 THR 133 HA -0.01 0.06 0.34 -0.75 4.39 4.03 2guwA1 THR 133 HB -0.00 0.09 0.12 -0.04 4.32 4.49 2guwA1 THR 133 HG23 -0.00 0.03 0.08 -0.04 1.22 1.29 2guwA1 LEU 134 H -0.00 0.11 0.13 -0.55 8.37 8.06 2guwA1 LEU 134 HA -0.00 0.20 0.76 -0.75 4.35 4.55 2guwA1 LEU 134 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 2guwA1 LEU 134 HB3 0.01 -0.07 0.17 -0.04 1.64 1.70 2guwA1 LEU 134 HG -0.02 0.15 -0.23 -0.04 1.64 1.51 2guwA1 LEU 134 HD13 -0.03 -0.06 -0.05 -0.04 0.93 0.75 2guwA1 LEU 134 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 2guwA1 ASP 135 H 0.01 0.10 0.18 -0.55 8.40 8.14 2guwA1 ASP 135 HA 0.01 0.25 0.74 -0.75 4.63 4.88 2guwA1 ASP 135 HB2 0.01 -0.04 0.19 -0.04 2.71 2.82 2guwA1 ASP 135 HB3 0.01 0.13 0.10 -0.04 2.70 2.89 2guwA1 ARG 136 H 0.01 0.20 0.17 -0.55 8.46 8.30 2guwA1 ARG 136 HA 0.02 0.12 0.37 -0.75 4.34 4.09 2guwA1 ARG 136 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 2guwA1 ARG 136 HB3 0.02 0.07 0.03 -0.04 1.80 1.87 2guwA1 ARG 136 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 2guwA1 ARG 136 HG3 0.01 -0.03 0.12 -0.04 1.67 1.73 2guwA1 ARG 136 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2guwA1 ARG 136 HD3 0.01 0.03 0.03 -0.04 3.22 3.24 2guwA1 SER 137 H 0.02 0.06 -0.15 -0.55 8.46 7.86 2guwA1 SER 137 HA 0.04 0.14 0.48 -0.75 4.49 4.39 2guwA1 SER 137 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 2guwA1 SER 137 HB3 0.04 0.10 -0.01 -0.04 3.93 4.02 2guwA1 MET 138 H 0.04 0.02 -0.18 -0.55 8.47 7.81 2guwA1 MET 138 HA 0.12 0.16 0.45 -0.75 4.52 4.50 2guwA1 MET 138 HB2 0.03 -0.10 0.18 -0.04 2.15 2.22 2guwA1 MET 138 HB3 0.05 0.09 0.00 -0.04 2.03 2.14 2guwA1 MET 138 HG2 0.03 -0.12 0.07 -0.04 2.63 2.57 2guwA1 MET 138 HG3 0.02 0.04 0.06 -0.04 2.56 2.64 2guwA1 MET 138 HE3 0.04 -0.04 -0.11 -0.04 2.10 1.95 2guwA1 SER 139 H 0.03 0.49 -0.14 -0.55 8.46 8.30 2guwA1 SER 139 HA -0.01 0.07 0.39 -0.75 4.49 4.19 2guwA1 SER 139 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 2guwA1 SER 139 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.88 2guwA1 ALA 140 H 0.04 0.40 -0.29 -0.55 8.40 8.01 2guwA1 ALA 140 HA 0.03 0.03 0.48 -0.75 4.34 4.13 2guwA1 ALA 140 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 2guwA1 GLY 141 H 0.09 0.32 -0.45 -0.55 8.43 7.84 2guwA1 GLY 141 HA2 0.18 0.04 0.42 -0.51 4.01 4.15 2guwA1 GLY 141 HA3 0.24 0.10 0.27 -0.51 4.01 4.10 2guwA1 LEU 142 H -0.01 0.30 -0.19 -0.55 8.37 7.92 2guwA1 LEU 142 HA -0.11 0.05 0.38 -0.75 4.35 3.92 2guwA1 LEU 142 HB2 -0.09 0.13 0.13 -0.04 1.64 1.77 2guwA1 LEU 142 HB3 -0.68 -0.03 -0.02 -0.04 1.64 0.87 2guwA1 LEU 142 HG -0.16 0.15 0.01 -0.04 1.64 1.61 2guwA1 LEU 142 HD13 -0.29 -0.02 -0.05 -0.04 0.93 0.53 2guwA1 LEU 142 HD23 -0.65 -0.00 -0.04 -0.04 0.89 0.16 2guwA1 THR 143 H 0.05 0.31 -0.30 -0.55 8.28 7.79 2guwA1 THR 143 HA 0.13 0.04 0.36 -0.75 4.39 4.17 2guwA1 THR 143 HB 0.04 0.09 0.19 -0.04 4.32 4.60 2guwA1 THR 143 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.03 2guwA1 ARG 144 H -0.01 0.58 -0.02 -0.55 8.46 8.45 2guwA1 ARG 144 HA -0.11 0.05 0.44 -0.75 4.34 3.97 2guwA1 ARG 144 HB2 -0.08 0.00 0.14 -0.04 1.90 1.92 2guwA1 ARG 144 HB3 -0.27 0.01 0.06 -0.04 1.80 1.57 2guwA1 ARG 144 HG2 -0.30 0.03 0.20 -0.04 1.67 1.55 2guwA1 ARG 144 HG3 -0.11 -0.04 0.08 -0.04 1.67 1.56 2guwA1 ARG 144 HD2 -0.07 -0.05 0.03 -0.04 3.22 3.09 2guwA1 ARG 144 HD3 -0.05 -0.03 0.02 -0.04 3.22 3.11 2guwA1 HIS 145 H 0.01 0.13 -0.78 -0.55 8.41 7.22 2guwA1 HIS 145 HA -0.11 0.11 0.90 -0.75 4.63 4.77 2guwA1 HIS 145 HB2 -0.25 0.22 0.03 -0.04 3.26 3.22 2guwA1 HIS 145 HB3 -0.47 -0.09 -0.02 -0.04 3.20 2.58 2guwA1 HIS 145 HD2 0.07 -0.03 -0.05 -0.04 6.97 6.91 2guwA1 HIS 145 HE1 0.02 -0.08 0.02 -0.04 7.75 7.66 2guwA1 PHE 146 H 0.21 0.54 0.17 -0.55 8.34 8.70 2guwA1 PHE 146 HA -0.02 0.15 0.90 -0.75 4.62 4.89 2guwA1 PHE 146 HB2 -0.12 0.08 0.11 -0.04 3.15 3.18 2guwA1 PHE 146 HB3 -0.11 -0.00 0.16 -0.04 3.06 3.06 2guwA1 PHE 146 HD2 -0.31 0.04 0.06 -0.04 7.28 7.03 2guwA1 PHE 146 HE2 -0.64 -0.04 -0.17 -0.04 7.38 6.49 2guwA1 PHE 146 HZ -0.02 0.15 -0.13 -0.04 7.32 7.28 2guwA1 PRO 147 HA 0.08 0.08 0.62 -0.51 4.44 4.71 2guwA1 PRO 147 HB2 0.06 0.06 -0.23 -0.04 2.28 2.13 2guwA1 PRO 147 HB3 0.08 -0.01 0.01 -0.04 2.02 2.06 2guwA1 PRO 147 HG2 -0.04 -0.02 0.20 -0.04 2.03 2.12 2guwA1 PRO 147 HG3 -0.19 0.05 0.05 -0.04 2.03 1.89 2guwA1 PRO 147 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 2guwA1 PRO 147 HD3 -0.01 0.14 0.15 -0.04 3.65 3.88 2guwA1 THR 148 H 0.04 0.19 0.15 -0.55 8.28 8.11 2guwA1 THR 148 HA -0.18 0.09 0.91 -0.75 4.39 4.46 2guwA1 THR 148 HB -0.10 -0.18 0.18 -0.04 4.32 4.18 2guwA1 THR 148 HG23 0.09 0.05 -0.14 -0.04 1.22 1.18 2guwA1 THR 149 H -0.12 0.09 0.12 -0.55 8.28 7.82 2guwA1 THR 149 HA 0.03 0.09 0.44 -0.75 4.39 4.20 2guwA1 THR 149 HB -0.02 -0.02 0.03 -0.04 4.32 4.28 2guwA1 THR 149 HG23 0.10 0.00 -0.11 -0.04 1.22 1.18 2guwA1 GLU 150 H 0.05 0.20 0.05 -0.55 8.60 8.34 2guwA1 GLU 150 HA 0.02 0.12 0.82 -0.75 4.29 4.49 2guwA1 GLU 150 HB2 0.05 0.06 -0.04 -0.04 2.09 2.12 2guwA1 GLU 150 HB3 0.04 0.03 -0.04 -0.04 1.99 1.97 2guwA1 GLU 150 HG2 0.03 0.05 -0.05 -0.04 2.34 2.33 2guwA1 GLU 150 HG3 0.05 0.03 -0.05 -0.04 2.34 2.32 2guwA1 LEU 151 H 0.00 0.00 -0.01 -0.55 8.37 7.82 2guwA1 LEU 151 HA -0.04 0.07 0.36 -0.75 4.35 3.98 2guwA1 LEU 151 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.64 2guwA1 LEU 151 HB3 -0.02 0.03 0.02 -0.04 1.64 1.62 2guwA1 LEU 151 HG 0.00 0.02 0.00 -0.04 1.64 1.63 2guwA1 LEU 151 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2guwA1 LEU 151 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 2guwA1 ALA 152 H 0.00 0.06 -0.10 -0.55 8.40 7.82 2guwA1 ALA 152 HA -0.00 0.04 0.40 -0.75 4.34 4.02 2guwA1 ALA 152 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 2guwA1 GLN 153 H -0.01 0.33 0.29 -0.55 8.47 8.53 2guwA1 GLN 153 HA 0.01 0.20 0.67 -0.75 4.36 4.49 2guwA1 GLN 153 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.07 2guwA1 GLN 153 HB3 -0.01 0.14 -0.12 -0.04 2.02 1.99 2guwA1 GLN 153 HG2 -0.03 0.42 0.21 -0.04 2.40 2.95 2guwA1 GLN 153 HG3 -0.03 -0.08 0.11 -0.04 2.39 2.35 2guwA1 GLN 153 HE21 -0.10 -0.11 -0.04 -0.04 6.97 6.67 2guwA1 GLN 153 HE22 -0.08 0.11 0.12 -0.04 7.69 7.80 2guwA1 HIS 173 HA -0.07 -0.11 0.14 -0.75 4.63 3.83 2guwA1 HIS 173 HB2 -0.20 -0.22 0.10 -0.04 3.26 2.90 2guwA1 HIS 173 HB3 -0.16 -0.01 0.05 -0.04 3.20 3.04 2guwA1 HIS 173 HD2 -0.73 0.02 -0.43 -0.04 6.97 5.78 2guwA1 HIS 173 HE1 -0.22 0.11 -0.08 -0.04 7.75 7.51 2guwA1 PHE 174 H 0.19 -0.01 0.08 -0.55 8.34 8.05 2guwA1 PHE 174 HA -0.03 -0.12 0.37 -0.75 4.62 4.09 2guwA1 PHE 174 HB2 0.10 0.45 0.25 -0.04 3.15 3.90 2guwA1 PHE 174 HB3 -0.00 -0.09 0.06 -0.04 3.06 2.99 2guwA1 PHE 174 HD2 -0.09 -0.03 -0.03 -0.04 7.28 7.09 2guwA1 PHE 174 HE2 -0.21 0.12 -0.19 -0.04 7.38 7.05 2guwA1 PHE 174 HZ -0.67 0.00 -0.12 -0.04 7.32 6.49 2guwA1 ASP 175 H 0.09 -0.01 0.13 -0.55 8.40 8.07 2guwA1 ASP 175 HA -0.00 0.30 0.51 -0.75 4.63 4.68 2guwA1 ASP 175 HB2 -0.07 0.08 0.03 -0.04 2.71 2.72 2guwA1 ASP 175 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 2guwA1 ALA 176 H -0.15 0.32 0.02 -0.55 8.40 8.05 2guwA1 ALA 176 HA -0.24 0.08 0.16 -0.75 4.34 3.58 2guwA1 ALA 176 HB3 -0.87 0.01 -0.23 -0.04 1.41 0.29 2guwA1 ARG 177 H -0.28 0.07 -0.35 -0.55 8.46 7.35 2guwA1 ARG 177 HA -0.09 0.08 0.38 -0.75 4.34 3.95 2guwA1 ARG 178 H -0.08 0.18 -0.08 -0.55 8.46 7.92 2guwA1 ARG 178 HA -0.05 0.03 0.41 -0.75 4.34 3.97 2guwA1 ARG 178 HB2 -0.04 -0.07 0.15 -0.04 1.90 1.91 2guwA1 ARG 178 HB3 -0.01 0.04 0.10 -0.04 1.80 1.88 2guwA1 ARG 178 HG2 -0.10 -0.03 0.07 -0.04 1.67 1.57 2guwA1 ARG 178 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 2guwA1 ARG 178 HD2 -0.32 0.04 -0.13 -0.04 3.22 2.77 2guwA1 ARG 178 HD3 -0.14 -0.06 -0.32 -0.04 3.22 2.67 2guwA1 VAL 179 H -0.10 0.50 -0.33 -0.55 8.24 7.76 2guwA1 VAL 179 HA -0.17 0.09 0.38 -0.75 4.13 3.68 2guwA1 VAL 179 HB -0.06 0.03 -0.04 -0.04 2.12 2.00 2guwA1 VAL 179 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.85 2guwA1 VAL 179 HG23 0.03 0.03 -0.16 -0.04 0.95 0.80 2guwA1 ASP 180 H -0.20 0.53 -0.15 -0.55 8.40 8.03 2guwA1 ASP 180 HA -0.27 0.02 0.38 -0.75 4.63 4.01 2guwA1 ASP 180 HB2 -0.37 0.15 0.13 -0.04 2.71 2.58 2guwA1 ASP 180 HB3 -1.46 -0.03 -0.07 -0.04 2.70 1.10 2guwA1 PHE 181 H -0.06 0.50 -0.26 -0.55 8.34 7.97 2guwA1 PHE 181 HA 0.04 -0.02 0.38 -0.75 4.62 4.27 2guwA1 PHE 181 HB2 0.03 0.02 0.10 -0.04 3.15 3.25 2guwA1 PHE 181 HB3 -0.06 0.24 0.19 -0.04 3.06 3.38 2guwA1 PHE 181 HD2 0.08 0.04 -0.11 -0.04 7.28 7.25 2guwA1 PHE 181 HE2 0.18 -0.01 -0.07 -0.04 7.38 7.43 2guwA1 PHE 181 HZ 0.10 -0.03 -0.05 -0.04 7.32 7.30 2guwA1 SER 182 H 0.02 0.51 -0.18 -0.55 8.46 8.26 2guwA1 SER 182 HA -0.59 -0.03 0.44 -0.75 4.49 3.57 2guwA1 SER 182 HB2 -0.11 0.13 0.13 -0.04 3.95 4.06 2guwA1 SER 182 HB3 -0.02 -0.07 0.12 -0.04 3.93 3.92 2guwA1 LEU 183 H -0.17 0.44 -0.23 -0.55 8.37 7.86 2guwA1 LEU 183 HA -0.15 0.05 0.47 -0.75 4.35 3.97 2guwA1 LEU 183 HB2 -0.15 0.05 0.11 -0.04 1.64 1.61 2guwA1 LEU 183 HB3 -0.11 -0.09 -0.01 -0.04 1.64 1.39 2guwA1 LEU 183 HG -0.11 0.29 -0.01 -0.04 1.64 1.76 2guwA1 LEU 183 HD13 -0.22 -0.03 -0.14 -0.04 0.93 0.50 2guwA1 LEU 183 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.68 2guwA1 ALA 184 H -0.18 0.56 -0.17 -0.55 8.40 8.06 2guwA1 ALA 184 HA -0.06 0.02 0.39 -0.75 4.34 3.93 2guwA1 ALA 184 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 2guwA1 ARG 185 H -0.39 0.45 -0.10 -0.55 8.46 7.86 2guwA1 ARG 185 HA -0.29 -0.00 0.38 -0.75 4.34 3.67 2guwA1 ARG 185 HB2 -0.84 0.09 0.10 -0.04 1.90 1.20 2guwA1 ARG 185 HB3 -0.09 -0.05 -0.06 -0.04 1.80 1.56 2guwA1 ARG 185 HG2 -0.36 -0.06 -0.00 -0.04 1.67 1.21 2guwA1 ARG 185 HG3 -0.54 0.01 0.04 -0.04 1.67 1.13 2guwA1 ARG 185 HD2 -1.66 0.10 -0.07 -0.04 3.22 1.55 2guwA1 ARG 185 HD3 -0.54 -0.00 -0.07 -0.04 3.22 2.56 2guwA1 LEU 186 H -0.22 0.64 -0.19 -0.55 8.37 8.05 2guwA1 LEU 186 HA 0.14 -0.05 0.29 -0.75 4.35 3.98 2guwA1 LEU 186 HB2 -0.14 0.33 0.19 -0.04 1.64 1.97 2guwA1 LEU 186 HB3 -0.12 -0.01 -0.11 -0.04 1.64 1.36 2guwA1 LEU 186 HG -0.02 -0.07 -0.11 -0.04 1.64 1.41 2guwA1 LEU 186 HD13 -0.43 0.01 -0.18 -0.04 0.93 0.28 2guwA1 LEU 186 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.74 2guwA1 ARG 187 H -0.03 0.42 -0.33 -0.55 8.46 7.98 2guwA1 ARG 187 HA 0.07 0.20 0.46 -0.75 4.34 4.32 2guwA1 ARG 187 HB2 0.02 -0.07 0.12 -0.04 1.90 1.93 2guwA1 ARG 187 HB3 -0.00 0.15 0.16 -0.04 1.80 2.07 2guwA1 ARG 187 HG2 -0.02 -0.02 -0.36 -0.04 1.67 1.24 2guwA1 ARG 187 HG3 0.00 -0.01 -0.16 -0.04 1.67 1.46 2guwA1 ARG 187 HD2 0.00 0.06 0.00 -0.04 3.22 3.25 2guwA1 ARG 187 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.08 2guwA1 HIS 188 H 0.03 0.34 -0.04 -0.55 8.41 8.20 2guwA1 HIS 188 HA -0.02 0.02 0.39 -0.75 4.63 4.27 2guwA1 HIS 188 HB2 -0.15 0.02 0.14 -0.04 3.26 3.23 2guwA1 HIS 188 HB3 -0.32 0.06 0.19 -0.04 3.20 3.08 2guwA1 HIS 188 HD2 -0.09 -0.01 0.03 -0.04 6.97 6.85 2guwA1 HIS 188 HE1 -0.11 -0.04 -0.02 -0.04 7.75 7.54 2guwA1 TYR 189 H 0.07 0.71 -0.05 -0.55 8.29 8.47 2guwA1 TYR 189 HA 0.15 -0.07 0.43 -0.75 4.56 4.32 2guwA1 TYR 189 HB2 0.09 0.10 0.01 -0.04 3.06 3.22 2guwA1 TYR 189 HB3 0.08 -0.03 -0.10 -0.04 2.98 2.90 2guwA1 TYR 189 HD2 0.11 -0.02 -0.16 -0.04 7.15 7.05 2guwA1 TYR 189 HE2 0.13 -0.03 -0.07 -0.04 6.85 6.85 2guwA1 THR 190 H 0.11 0.51 -0.17 -0.55 8.28 8.18 2guwA1 THR 190 HA -0.07 0.35 0.55 -0.75 4.39 4.47 2guwA1 THR 190 HB -0.04 -0.20 0.06 -0.04 4.32 4.09 2guwA1 THR 190 HG23 0.31 0.02 -0.02 -0.04 1.22 1.50 2guwA1 GLY 191 H -0.26 0.71 0.00 -0.55 8.43 8.33 2guwA1 GLY 191 HA2 -0.74 -0.01 0.31 -0.51 4.01 3.07 2guwA1 GLY 191 HA3 -1.62 0.13 0.59 -0.51 4.01 2.60 2guwA1 THR 192 H -0.12 0.27 -0.01 -0.55 8.28 7.87 2guwA1 THR 192 HA -0.15 0.16 0.60 -0.75 4.39 4.24 2guwA1 THR 192 HB -0.10 -0.05 -0.11 -0.04 4.32 4.01 2guwA1 THR 192 HG23 -0.41 0.07 -0.62 -0.04 1.22 0.21 2guwA1 PRO 193 HA 0.09 0.11 0.50 -0.51 4.44 4.63 2guwA1 PRO 193 HB2 0.43 -0.12 -0.00 -0.04 2.28 2.54 2guwA1 PRO 193 HB3 0.14 0.05 0.08 -0.04 2.02 2.25 2guwA1 PRO 193 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 2guwA1 PRO 193 HG3 0.00 0.10 0.01 -0.04 2.03 2.10 2guwA1 PRO 193 HD2 -0.28 0.04 0.11 -0.04 3.68 3.51 2guwA1 PRO 193 HD3 -0.14 0.21 0.14 -0.04 3.65 3.82 2guwA1 VAL 194 H 0.11 0.16 0.14 -0.55 8.24 8.10 2guwA1 VAL 194 HA 0.26 0.14 0.33 -0.75 4.13 4.11 2guwA1 VAL 194 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 2guwA1 VAL 194 HG13 -0.08 0.03 -0.05 -0.04 0.97 0.83 2guwA1 VAL 194 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.92 2guwA1 GLU 195 H 0.15 -0.02 -0.29 -0.55 8.60 7.89 2guwA1 GLU 195 HA 0.06 0.18 0.40 -0.75 4.29 4.17 2guwA1 GLU 195 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 2guwA1 GLU 195 HB3 -0.09 0.06 -0.04 -0.04 1.99 1.88 2guwA1 GLU 195 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 2guwA1 GLU 195 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 2guwA1 HIS 196 H 0.33 0.16 -0.35 -0.55 8.41 8.01 2guwA1 HIS 196 HA 0.05 0.12 0.43 -0.75 4.63 4.48 2guwA1 HIS 196 HB2 -0.18 0.11 -0.05 -0.04 3.26 3.09 2guwA1 HIS 196 HB3 -0.01 -0.09 0.00 -0.04 3.20 3.06 2guwA1 HIS 196 HD2 0.60 -0.04 -0.05 -0.04 6.97 7.43 2guwA1 HIS 196 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.71 2guwA1 PHE 197 H 0.14 0.18 -0.44 -0.55 8.34 7.66 2guwA1 PHE 197 HA -0.50 -0.15 0.24 -0.75 4.62 3.45 2guwA1 PHE 197 HB2 -0.04 0.20 0.02 -0.04 3.15 3.29 2guwA1 PHE 197 HB3 0.02 0.11 -0.15 -0.04 3.06 3.00 2guwA1 PHE 197 HD2 0.05 0.05 -0.07 -0.04 7.28 7.27 2guwA1 PHE 197 HE2 0.13 0.00 -0.25 -0.04 7.38 7.23 2guwA1 PHE 197 HZ 0.12 0.02 -0.14 -0.04 7.32 7.28 2guwA1 GLN 198 H 0.20 -0.06 0.04 -0.55 8.47 8.10 2guwA1 GLN 198 HA 0.17 0.24 0.55 -0.75 4.36 4.56 2guwA1 GLN 198 HB2 0.26 -0.10 -0.32 -0.04 2.15 1.95 2guwA1 GLN 198 HB3 0.29 0.13 -0.22 -0.04 2.02 2.18 2guwA1 GLN 198 HG2 0.22 -0.00 -0.25 -0.04 2.40 2.32 2guwA1 GLN 198 HG3 0.24 -0.07 -0.35 -0.04 2.39 2.17 2guwA1 GLN 198 HE21 0.12 -0.05 -0.12 -0.04 6.97 6.88 2guwA1 GLN 198 HE22 0.10 0.37 -0.48 -0.04 7.69 7.64 2guwA1 PRO 199 HA -0.04 0.17 0.60 -0.51 4.44 4.66 2guwA1 PRO 199 HB2 -0.43 -0.06 0.15 -0.04 2.28 1.90 2guwA1 PRO 199 HB3 -0.08 0.15 0.12 -0.04 2.02 2.17 2guwA1 PRO 199 HG2 0.16 0.02 0.03 -0.04 2.03 2.20 2guwA1 PRO 199 HG3 0.14 0.13 0.17 -0.04 2.03 2.42 2guwA1 PRO 199 HD2 0.29 -0.09 0.09 -0.04 3.68 3.92 2guwA1 PRO 199 HD3 0.14 0.33 0.18 -0.04 3.65 4.25 2guwA1 PHE 200 H 0.34 0.16 -0.29 -0.55 8.34 7.99 2guwA1 PHE 200 HA 0.07 0.27 1.07 -0.75 4.62 5.28 2guwA1 PHE 200 HB2 0.11 0.08 0.24 -0.04 3.15 3.54 2guwA1 PHE 200 HB3 0.08 -0.05 0.03 -0.04 3.06 3.08 2guwA1 PHE 200 HD2 0.08 0.01 -0.07 -0.04 7.28 7.26 2guwA1 PHE 200 HE2 0.05 0.00 -0.11 -0.04 7.38 7.29 2guwA1 PHE 200 HZ 0.04 0.05 -0.01 -0.04 7.32 7.36 2guwA1 VAL 201 H 0.11 0.55 0.21 -0.55 8.24 8.56 2guwA1 VAL 201 HA 0.05 0.36 1.29 -0.75 4.13 5.07 2guwA1 VAL 201 HB 0.04 -0.04 -0.05 -0.04 2.12 2.03 2guwA1 VAL 201 HG13 0.20 0.06 -0.11 -0.04 0.97 1.07 2guwA1 VAL 201 HG23 -0.60 -0.04 -0.27 -0.04 0.95 0.00 2guwA1 LEU 202 H -0.16 0.65 0.47 -0.55 8.37 8.79 2guwA1 LEU 202 HA -0.11 0.15 1.01 -0.75 4.35 4.65 2guwA1 LEU 202 HB2 -0.18 0.10 0.13 -0.04 1.64 1.64 2guwA1 LEU 202 HB3 -0.14 -0.09 -0.03 -0.04 1.64 1.34 2guwA1 LEU 202 HG -0.06 -0.06 -0.02 -0.04 1.64 1.46 2guwA1 LEU 202 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 2guwA1 LEU 202 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.57 2guwA1 PHE 203 H 0.01 0.72 0.40 -0.55 8.34 8.91 2guwA1 PHE 203 HA -0.03 0.33 1.11 -0.75 4.62 5.28 2guwA1 PHE 203 HB2 -0.07 -0.04 0.15 -0.04 3.15 3.14 2guwA1 PHE 203 HB3 -0.09 -0.06 0.01 -0.04 3.06 2.88 2guwA1 PHE 203 HD2 -0.16 0.01 -0.12 -0.04 7.28 6.97 2guwA1 PHE 203 HE2 -0.94 0.05 -0.16 -0.04 7.38 6.29 2guwA1 PHE 203 HZ -0.63 0.06 -0.18 -0.04 7.32 6.53 2guwA1 THR 204 H 0.14 0.58 0.42 -0.55 8.28 8.88 2guwA1 THR 204 HA -0.03 0.44 1.11 -0.75 4.39 5.16 2guwA1 THR 204 HB -0.08 -0.26 0.17 -0.04 4.32 4.11 2guwA1 THR 204 HG23 -0.04 0.06 -0.14 -0.04 1.22 1.05 2guwA1 ASN 205 H 0.00 0.18 0.24 -0.55 8.53 8.41 2guwA1 ASN 205 HA 0.13 0.18 0.81 -0.75 4.76 5.12 2guwA1 ASN 205 HB2 0.15 -0.01 0.13 -0.04 2.88 3.11 2guwA1 ASN 205 HB3 0.02 0.15 -0.05 -0.04 2.79 2.88 2guwA1 ASN 205 HD21 -0.28 -0.43 0.24 -0.04 7.03 6.52 2guwA1 ASN 205 HD22 -0.28 0.02 0.07 -0.04 7.74 7.51 2guwA1 TYR 206 H 0.16 0.20 0.01 -0.55 8.29 8.12 2guwA1 TYR 206 HA 0.09 0.23 0.90 -0.75 4.56 5.03 2guwA1 TYR 206 HB2 0.07 0.04 -0.05 -0.04 3.06 3.08 2guwA1 TYR 206 HB3 0.32 -0.07 0.17 -0.04 2.98 3.36 2guwA1 TYR 206 HD2 0.35 0.07 0.09 -0.04 7.15 7.61 2guwA1 TYR 206 HE2 0.02 0.08 -0.03 -0.04 6.85 6.88 2guwA1 THR 207 H 0.16 0.29 0.11 -0.55 8.28 8.28 2guwA1 THR 207 HA 0.21 0.12 0.33 -0.75 4.39 4.30 2guwA1 THR 207 HB -0.42 0.05 0.07 -0.04 4.32 3.99 2guwA1 THR 207 HG23 -0.07 0.04 0.03 -0.04 1.22 1.18 2guwA1 ARG 208 H -0.57 0.04 -0.41 -0.55 8.46 6.97 2guwA1 ARG 208 HA -0.29 0.12 0.41 -0.75 4.34 3.83 2guwA1 ARG 208 HB2 -0.97 0.02 0.07 -0.04 1.90 0.97 2guwA1 ARG 208 HB3 -1.01 -0.04 0.04 -0.04 1.80 0.74 2guwA1 ARG 208 HG2 -0.32 -0.00 -0.01 -0.04 1.67 1.29 2guwA1 ARG 208 HG3 -0.33 0.02 -0.20 -0.04 1.67 1.12 2guwA1 ARG 208 HD2 -0.21 -0.01 0.05 -0.04 3.22 3.01 2guwA1 ARG 208 HD3 -0.26 0.01 0.02 -0.04 3.22 2.95 2guwA1 TYR 209 H 0.31 0.24 -0.17 -0.55 8.29 8.11 2guwA1 TYR 209 HA -0.05 0.04 0.34 -0.75 4.56 4.14 2guwA1 TYR 209 HB2 0.06 0.13 0.14 -0.04 3.06 3.35 2guwA1 TYR 209 HB3 -0.01 0.07 -0.03 -0.04 2.98 2.98 2guwA1 TYR 209 HD2 0.07 -0.04 0.03 -0.04 7.15 7.16 2guwA1 TYR 209 HE2 0.23 0.01 -0.06 -0.04 6.85 6.98 2guwA1 VAL 210 H 0.09 0.17 -0.33 -0.55 8.24 7.62 2guwA1 VAL 210 HA -0.09 0.09 0.36 -0.75 4.13 3.74 2guwA1 VAL 210 HB 0.07 0.08 0.10 -0.04 2.12 2.33 2guwA1 VAL 210 HG13 -1.31 0.01 -0.18 -0.04 0.97 -0.55 2guwA1 VAL 210 HG23 0.10 0.01 -0.09 -0.04 0.95 0.92 2guwA1 ASP 211 H -0.07 0.41 -0.21 -0.55 8.40 7.98 2guwA1 ASP 211 HA -0.09 0.00 0.32 -0.75 4.63 4.11 2guwA1 ASP 211 HB2 -0.12 0.23 0.26 -0.04 2.71 3.04 2guwA1 ASP 211 HB3 -0.09 -0.03 0.01 -0.04 2.70 2.55 2guwA1 GLU 212 H -0.08 0.46 -0.10 -0.55 8.60 8.33 2guwA1 GLU 212 HA -0.04 -0.01 0.35 -0.75 4.29 3.84 2guwA1 GLU 212 HB2 -0.09 0.11 0.11 -0.04 2.09 2.17 2guwA1 GLU 212 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.85 2guwA1 GLU 212 HG2 -0.11 -0.02 0.01 -0.04 2.34 2.18 2guwA1 GLU 212 HG3 -0.19 0.06 -0.05 -0.04 2.34 2.12 2guwA1 PHE 213 H 0.11 0.60 -0.15 -0.55 8.34 8.35 2guwA1 PHE 213 HA 0.05 -0.01 0.28 -0.75 4.62 4.18 2guwA1 PHE 213 HB2 -0.04 0.04 0.08 -0.04 3.15 3.19 2guwA1 PHE 213 HB3 -0.13 0.05 0.11 -0.04 3.06 3.05 2guwA1 PHE 213 HD2 -0.04 -0.03 -0.10 -0.04 7.28 7.08 2guwA1 PHE 213 HE2 0.09 0.05 -0.15 -0.04 7.38 7.32 2guwA1 PHE 213 HZ 0.08 0.15 -0.11 -0.04 7.32 7.40 2guwA1 VAL 214 H -0.06 0.62 -0.13 -0.55 8.24 8.12 2guwA1 VAL 214 HA -0.19 0.02 0.30 -0.75 4.13 3.51 2guwA1 VAL 214 HB -0.16 0.11 0.07 -0.04 2.12 2.11 2guwA1 VAL 214 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 2guwA1 VAL 214 HG23 -0.46 0.01 -0.05 -0.04 0.95 0.41 2guwA1 ARG 215 H -0.04 0.51 -0.27 -0.55 8.46 8.11 2guwA1 ARG 215 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 2guwA1 ARG 215 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 2guwA1 ARG 215 HB3 0.03 0.16 0.33 -0.04 1.80 2.28 2guwA1 ARG 215 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 2guwA1 ARG 215 HG3 0.01 -0.01 -0.16 -0.04 1.67 1.46 2guwA1 ARG 215 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2guwA1 ARG 215 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 2guwA1 TRP 216 H 0.16 0.46 0.11 -0.55 7.97 8.15 2guwA1 TRP 216 HA -0.10 -0.05 0.34 -0.75 4.62 4.05 2guwA1 TRP 216 HB2 -0.09 -0.07 0.08 -0.04 3.23 3.10 2guwA1 TRP 216 HB3 -0.17 0.14 0.07 -0.04 3.23 3.22 2guwA1 TRP 216 HD1 -0.05 -0.04 -0.01 -0.04 7.22 7.08 2guwA1 TRP 216 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.11 2guwA1 TRP 216 HE3 -0.52 0.11 -0.13 -0.04 7.59 7.01 2guwA1 TRP 216 HZ2 0.07 0.01 -0.06 -0.04 7.44 7.42 2guwA1 TRP 216 HZ3 -0.39 0.01 -0.06 -0.04 7.13 6.65 2guwA1 TRP 216 HH2 -0.09 0.03 -0.05 -0.04 7.19 7.04 2guwA1 GLY 217 H -0.13 0.68 -0.47 -0.55 8.43 7.96 2guwA1 GLY 217 HA2 -0.75 -0.01 0.35 -0.51 4.01 3.09 2guwA1 GLY 217 HA3 -0.45 0.04 0.23 -0.51 4.01 3.31 2guwA1 CYS 218 H -0.19 0.77 -0.04 -0.55 8.50 8.50 2guwA1 CYS 218 HA -0.17 0.07 0.59 -0.75 4.58 4.32 2guwA1 CYS 218 HB2 -0.10 0.13 0.27 -0.04 2.97 3.23 2guwA1 CYS 218 HB3 -0.09 -0.06 0.02 -0.04 2.97 2.80 2guwA1 SER 219 H -0.17 0.40 0.02 -0.55 8.46 8.17 2guwA1 SER 219 HA -0.11 0.02 0.38 -0.75 4.49 4.03 2guwA1 SER 219 HB2 -0.09 -0.04 0.06 -0.04 3.95 3.84 2guwA1 SER 219 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.85 2guwA1 GLN 220 H -0.39 0.28 -0.61 -0.55 8.47 7.21 2guwA1 GLN 220 HA -0.26 -0.00 0.46 -0.75 4.36 3.80 2guwA1 GLN 220 HB2 -0.93 0.28 0.13 -0.04 2.15 1.60 2guwA1 GLN 220 HB3 -0.43 0.08 -0.06 -0.04 2.02 1.57 2guwA1 GLN 220 HG2 -0.61 -0.04 -0.01 -0.04 2.40 1.70 2guwA1 GLN 220 HG3 -0.12 -0.03 0.05 -0.04 2.39 2.25 2guwA1 GLN 220 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.83 2guwA1 GLN 220 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 2guwA1 ILE 221 H -0.21 0.26 -0.30 -0.55 8.25 7.45 2guwA1 ILE 221 HA -0.09 0.30 0.31 -0.75 4.18 3.94 2guwA1 LEU 222 H -0.11 0.24 -0.45 -0.55 8.37 7.51 2guwA1 LEU 222 HA -0.05 -0.03 0.39 -0.75 4.35 3.91 2guwA1 ASP 223 H -0.09 0.32 -0.18 -0.55 8.40 7.90 2guwA1 ASP 223 HA -0.05 0.03 0.56 -0.75 4.63 4.42 2guwA1 ASP 223 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.70 2guwA1 ASP 223 HB3 -0.09 0.12 0.20 -0.04 2.70 2.89 2guwA1 PRO 224 HA -0.03 0.20 0.43 -0.51 4.44 4.52 2guwA1 PRO 224 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.26 2guwA1 PRO 224 HB3 -0.02 0.03 0.15 -0.04 2.02 2.14 2guwA1 PRO 224 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 2guwA1 PRO 224 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 2guwA1 PRO 224 HD2 -0.03 -0.02 0.28 -0.04 3.68 3.87 2guwA1 PRO 224 HD3 -0.03 0.28 0.33 -0.04 3.65 4.19 2guwA1 ASP 225 H -0.04 0.01 -0.41 -0.55 8.40 7.41 2guwA1 ASP 225 HA -0.04 0.11 0.55 -0.75 4.63 4.50 2guwA1 ASP 225 HB2 -0.03 -0.02 -0.02 -0.04 2.71 2.60 2guwA1 ASP 225 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.71 2guwA1 SER 226 H -0.07 0.47 -0.38 -0.55 8.46 7.93 2guwA1 SER 226 HA -0.13 0.07 0.74 -0.75 4.49 4.42 2guwA1 SER 226 HB2 -0.10 -0.18 0.10 -0.04 3.95 3.73 2guwA1 SER 226 HB3 -0.09 0.55 0.19 -0.04 3.93 4.54 2guwA1 PRO 227 HA -0.15 0.09 0.49 -0.51 4.44 4.37 2guwA1 PRO 227 HB2 -0.54 0.01 -0.01 -0.04 2.28 1.69 2guwA1 PRO 227 HB3 -0.20 -0.03 0.08 -0.04 2.02 1.82 2guwA1 PRO 227 HG2 -0.33 0.04 0.06 -0.04 2.03 1.76 2guwA1 PRO 227 HG3 -0.19 0.07 0.03 -0.04 2.03 1.90 2guwA1 PRO 227 HD2 -0.72 0.03 0.21 -0.04 3.68 3.16 2guwA1 PRO 227 HD3 -0.22 0.19 0.27 -0.04 3.65 3.84 2guwA1 TYR 228 H -0.58 0.06 -0.12 -0.55 8.29 7.10 2guwA1 TYR 228 HA -0.06 0.19 0.51 -0.75 4.56 4.44 2guwA1 TYR 228 HB2 -0.22 0.02 -0.09 -0.04 3.06 2.73 2guwA1 TYR 228 HB3 -0.16 0.01 -0.05 -0.04 2.98 2.74 2guwA1 TYR 228 HD2 -0.18 0.08 -0.07 -0.04 7.15 6.93 2guwA1 TYR 228 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 2guwA1 ILE 229 H 0.02 0.42 0.29 -0.55 8.25 8.43 2guwA1 ILE 229 HA -0.04 0.30 0.93 -0.75 4.18 4.62 2guwA1 ILE 229 HB 0.04 -0.05 0.11 -0.04 1.89 1.95 2guwA1 ILE 229 HG12 0.03 0.06 -0.21 -0.04 1.49 1.33 2guwA1 ILE 229 HG13 0.02 -0.01 -0.34 -0.04 1.21 0.84 2guwA1 ILE 229 HG23 0.01 0.07 -0.05 -0.04 0.93 0.92 2guwA1 ILE 229 HD13 0.11 -0.01 -0.23 -0.04 0.88 0.71 2guwA1 ALA 230 H -0.15 0.26 0.11 -0.55 8.40 8.07 2guwA1 ALA 230 HA -0.45 0.27 0.53 -0.75 4.34 3.93 2guwA1 ALA 230 HB3 -1.49 -0.00 0.00 -0.04 1.41 -0.12 2guwA1 LEU 231 H -0.50 0.23 0.24 -0.55 8.37 7.78 2guwA1 LEU 231 HA -0.16 0.43 1.25 -0.75 4.35 5.12 2guwA1 LEU 231 HB2 -0.18 0.06 -0.15 -0.04 1.64 1.33 2guwA1 LEU 231 HB3 -0.14 -0.07 0.11 -0.04 1.64 1.50 2guwA1 LEU 231 HG 0.08 -0.04 -0.32 -0.04 1.64 1.31 2guwA1 LEU 231 HD13 0.04 0.09 -0.20 -0.04 0.93 0.82 2guwA1 LEU 231 HD23 -0.06 -0.03 -0.10 -0.04 0.89 0.65 2guwA1 SER 232 H -0.04 0.49 0.29 -0.55 8.46 8.65 2guwA1 SER 232 HA -0.06 0.17 0.71 -0.75 4.49 4.55 2guwA1 SER 232 HB2 0.18 -0.00 0.11 -0.04 3.95 4.19 2guwA1 SER 232 HB3 0.19 -0.11 0.17 -0.04 3.93 4.13 2guwA1 CYS 233 H -0.05 0.55 0.43 -0.55 8.50 8.87 2guwA1 CYS 233 HA -0.34 0.19 1.07 -0.75 4.58 4.75 2guwA1 CYS 233 HB2 0.02 -0.08 0.27 -0.04 2.97 3.13 2guwA1 CYS 233 HB3 0.11 -0.02 0.21 -0.04 2.97 3.22 2guwA1 ALA 234 H -1.44 0.20 0.32 -0.55 8.40 6.94 2guwA1 ALA 234 HA -0.67 0.19 0.32 -0.75 4.34 3.43 2guwA1 ALA 234 HB3 -1.14 0.00 0.25 -0.04 1.41 0.48 2guwA1 GLY 235 H -0.18 -0.10 -0.55 -0.55 8.43 7.05 2guwA1 GLY 235 HA2 -0.01 0.08 0.63 -0.51 4.01 4.20 2guwA1 GLY 235 HA3 -0.02 -0.10 0.30 -0.51 4.01 3.69 2guwA1 GLY 236 H -0.12 0.48 0.20 -0.55 8.43 8.44 2guwA1 GLY 236 HA2 -0.10 0.03 0.33 -0.51 4.01 3.76 2guwA1 GLY 236 HA3 -0.05 0.15 0.89 -0.51 4.01 4.49 2guwA1 ILE 237 H -0.02 -0.02 0.24 -0.55 8.25 7.91 2guwA1 ILE 237 HA 0.08 0.20 0.96 -0.75 4.18 4.66 2guwA1 ILE 237 HB 0.07 0.05 0.09 -0.04 1.89 2.06 2guwA1 ILE 237 HG12 0.05 -0.16 0.12 -0.04 1.49 1.45 2guwA1 ILE 237 HG13 0.07 0.16 -0.47 -0.04 1.21 0.94 2guwA1 ILE 237 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2guwA1 ILE 237 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.87 2guwA1 TRP 238 H 0.26 0.14 0.21 -0.55 7.97 8.03 2guwA1 TRP 238 HA 0.01 0.18 0.80 -0.75 4.62 4.86 2guwA1 TRP 238 HB2 0.03 -0.02 0.08 -0.04 3.23 3.28 2guwA1 TRP 238 HB3 0.03 0.02 -0.05 -0.04 3.23 3.19 2guwA1 TRP 238 HD1 0.02 -0.00 -0.11 -0.04 7.22 7.09 2guwA1 TRP 238 HE1 0.45 0.00 -0.07 -0.04 10.20 10.53 2guwA1 TRP 238 HE3 0.04 -0.03 -0.13 -0.04 7.59 7.43 2guwA1 TRP 238 HZ2 0.05 0.01 -0.08 -0.04 7.44 7.38 2guwA1 TRP 238 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.11 2guwA1 TRP 238 HH2 0.03 0.01 -0.08 -0.04 7.19 7.12 2guwA1 ILE 239 H -0.37 0.13 0.23 -0.55 8.25 7.68 2guwA1 ILE 239 HA 0.04 0.16 0.87 -0.75 4.18 4.50 2guwA1 ILE 239 HB -0.14 -0.09 0.12 -0.04 1.89 1.74 2guwA1 ILE 239 HG12 0.00 0.05 -0.47 -0.04 1.49 1.03 2guwA1 ILE 239 HG13 -0.00 -0.07 -0.06 -0.04 1.21 1.04 2guwA1 ILE 239 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.72 2guwA1 ILE 239 HD13 0.04 0.06 0.03 -0.04 0.88 0.96 2guwA1 THR 240 H 0.01 0.21 0.14 -0.55 8.28 8.09 2guwA1 THR 240 HA -0.09 0.25 0.68 -0.75 4.39 4.47 2guwA1 THR 240 HB 0.07 -0.09 0.19 -0.04 4.32 4.45 2guwA1 THR 240 HG23 0.25 0.01 -0.18 -0.04 1.22 1.26 2guwA1 ALA 241 H 0.01 0.16 0.04 -0.55 8.40 8.06 2guwA1 ALA 241 HA -0.02 0.17 0.42 -0.75 4.34 4.15 2guwA1 ALA 241 HB3 -0.01 0.07 0.05 -0.04 1.41 1.48 2guwA1 GLU 247 HA -0.00 -0.03 0.17 -0.75 4.29 3.68 2guwA1 GLU 247 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 2guwA1 GLU 247 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 2guwA1 GLU 247 HG2 0.02 0.01 -0.28 -0.04 2.34 2.05 2guwA1 GLU 247 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 2guwA1 GLU 248 H 0.02 0.15 0.12 -0.55 8.60 8.35 2guwA1 GLU 248 HA 0.05 0.06 0.46 -0.75 4.29 4.10 2guwA1 GLU 248 HB2 0.05 -0.02 0.19 -0.04 2.09 2.27 2guwA1 GLU 248 HB3 0.04 0.15 -0.01 -0.04 1.99 2.13 2guwA1 GLU 248 HG2 0.03 -0.01 -0.21 -0.04 2.34 2.10 2guwA1 GLU 248 HG3 0.04 0.01 -0.12 -0.04 2.34 2.24 2guwA1 ALA 249 H 0.04 0.15 0.14 -0.55 8.40 8.18 2guwA1 ALA 249 HA 0.09 0.11 0.42 -0.75 4.34 4.21 2guwA1 ALA 249 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2guwA1 ILE 250 H 0.09 0.01 -0.29 -0.55 8.25 7.51 2guwA1 ILE 250 HA 0.27 0.07 0.59 -0.75 4.18 4.36 2guwA1 ILE 250 HB 0.11 0.00 0.02 -0.04 1.89 1.99 2guwA1 ILE 250 HG12 0.00 -0.03 -0.08 -0.04 1.49 1.35 2guwA1 ILE 250 HG13 0.03 -0.01 -0.05 -0.04 1.21 1.15 2guwA1 ILE 250 HG23 0.40 -0.01 -0.20 -0.04 0.93 1.07 2guwA1 ILE 250 HD13 -0.05 0.03 -0.12 -0.04 0.88 0.70 2guwA1 SER 251 H 0.29 0.14 0.19 -0.55 8.46 8.53 2guwA1 SER 251 HA 0.15 0.27 0.91 -0.75 4.49 5.07 2guwA1 SER 251 HB2 0.11 0.20 -0.02 -0.04 3.95 4.20 2guwA1 SER 251 HB3 0.13 -0.06 0.17 -0.04 3.93 4.13 2guwA1 ASP 252 H 0.14 0.30 0.09 -0.55 8.40 8.38 2guwA1 ASP 252 HA 0.25 0.08 0.54 -0.75 4.63 4.75 2guwA1 LEU 253 H 0.21 0.06 -0.86 -0.55 8.37 7.24 2guwA1 LEU 253 HA 0.10 0.13 0.57 -0.75 4.35 4.39 2guwA1 ALA 254 H 0.17 0.12 0.14 -0.55 8.40 8.28 2guwA1 ALA 254 HA 0.04 0.25 0.54 -0.75 4.34 4.41 2guwA1 ALA 254 HB3 -0.16 0.02 0.13 -0.04 1.41 1.35 2guwA1 TRP 255 H 0.40 0.05 0.06 -0.55 7.97 7.93 2guwA1 TRP 255 HA 0.13 0.28 0.47 -0.75 4.62 4.75 2guwA1 TRP 255 HB2 0.09 -0.08 0.08 -0.04 3.23 3.28 2guwA1 TRP 255 HB3 0.09 0.04 -0.03 -0.04 3.23 3.28 2guwA1 TRP 255 HD1 0.14 0.08 0.04 -0.04 7.22 7.43 2guwA1 TRP 255 HE1 0.19 -0.05 -0.01 -0.04 10.20 10.29 2guwA1 TRP 255 HE3 0.14 0.02 0.13 -0.04 7.59 7.84 2guwA1 TRP 255 HZ2 -0.03 -0.06 0.01 -0.04 7.44 7.32 2guwA1 TRP 255 HZ3 0.11 -0.02 -0.02 -0.04 7.13 7.16 2guwA1 TRP 255 HH2 -0.15 -0.01 -0.04 -0.04 7.19 6.96 2guwA1 LYS 256 H 0.20 -0.07 -0.49 -0.55 8.42 7.50 2guwA1 LYS 256 HA 0.11 0.08 0.40 -0.75 4.32 4.15 2guwA1 LYS 256 HB2 0.10 -0.08 -0.00 -0.04 1.87 1.85 2guwA1 LYS 256 HB3 0.05 0.08 0.01 -0.04 1.79 1.89 2guwA1 LYS 256 HG2 0.02 0.07 -0.09 -0.04 1.46 1.42 2guwA1 LYS 256 HG3 0.05 -0.05 0.02 -0.04 1.46 1.44 2guwA1 LYS 256 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 2guwA1 LYS 256 HD3 0.02 0.04 -0.03 -0.04 1.68 1.66 2guwA1 LYS 256 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2guwA1 LYS 256 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2guwA1 LYS 257 H -0.08 0.21 -0.29 -0.55 8.42 7.71 2guwA1 LYS 257 HA -0.18 0.07 0.65 -0.75 4.32 4.11 2guwA1 HIS 258 H -0.15 0.69 0.06 -0.55 8.41 8.46 2guwA1 HIS 258 HA -0.07 0.16 1.00 -0.75 4.63 4.97 2guwA1 HIS 258 HB2 -0.18 -0.11 0.01 -0.04 3.26 2.94 2guwA1 HIS 258 HB3 -0.10 0.28 -0.19 -0.04 3.20 3.14 2guwA1 HIS 258 HD2 -0.26 0.34 0.03 -0.04 6.97 7.04 2guwA1 HIS 258 HE1 -0.13 -0.04 0.11 -0.04 7.75 7.64 2guwA1 GLN 259 H 0.18 0.15 0.14 -0.55 8.47 8.40 2guwA1 GLN 259 HA 0.14 0.17 0.68 -0.75 4.36 4.60 2guwA1 GLN 259 HB2 0.13 -0.07 0.18 -0.04 2.15 2.35 2guwA1 GLN 259 HB3 0.15 0.01 0.06 -0.04 2.02 2.19 2guwA1 GLN 259 HG2 0.39 0.03 0.06 -0.04 2.40 2.84 2guwA1 GLN 259 HG3 0.18 0.03 -0.14 -0.04 2.39 2.42 2guwA1 GLN 259 HE21 0.17 -0.06 0.00 -0.04 6.97 7.04 2guwA1 GLN 259 HE22 0.19 0.07 0.01 -0.04 7.69 7.91 2guwA1 MET 260 H 0.12 0.38 -0.35 -0.55 8.47 8.08 2guwA1 MET 260 HA 0.08 0.37 0.62 -0.75 4.52 4.84 2guwA1 MET 260 HB2 0.10 -0.07 -0.13 -0.04 2.15 2.01 2guwA1 MET 260 HB3 0.05 -0.10 0.00 -0.04 2.03 1.94 2guwA1 MET 260 HG2 -0.01 -0.03 0.15 -0.04 2.63 2.69 2guwA1 MET 260 HG3 0.02 0.18 -0.36 -0.04 2.56 2.36 2guwA1 MET 260 HE3 -0.47 -0.03 -0.08 -0.04 2.10 1.47 2guwA1 PRO 261 HA -0.43 0.34 0.59 -0.51 4.44 4.43 2guwA1 PRO 261 HB2 -1.13 -0.07 0.04 -0.04 2.28 1.08 2guwA1 PRO 261 HB3 -0.48 0.07 0.06 -0.04 2.02 1.63 2guwA1 PRO 261 HG2 0.09 -0.14 0.10 -0.04 2.03 2.04 2guwA1 PRO 261 HG3 -0.67 -0.08 0.02 -0.04 2.03 1.26 2guwA1 PRO 261 HD2 0.08 0.20 -0.03 -0.04 3.68 3.89 2guwA1 PRO 261 HD3 -0.03 0.45 -0.05 -0.04 3.65 3.97 2guwA1 ALA 262 H -0.67 0.49 0.38 -0.55 8.40 8.05 2guwA1 ALA 262 HA -0.16 0.25 1.17 -0.75 4.34 4.85 2guwA1 ALA 262 HB3 -0.38 -0.01 -0.01 -0.04 1.41 0.97 2guwA1 TRP 263 H -0.25 0.52 0.30 -0.55 7.97 8.00 2guwA1 TRP 263 HA -0.24 0.29 0.85 -0.75 4.62 4.76 2guwA1 TRP 263 HB2 0.02 -0.05 0.07 -0.04 3.23 3.22 2guwA1 TRP 263 HB3 0.16 0.01 -0.04 -0.04 3.23 3.32 2guwA1 TRP 263 HD1 -0.04 0.07 0.01 -0.04 7.22 7.21 2guwA1 TRP 263 HE1 -0.08 0.08 0.07 -0.04 10.20 10.23 2guwA1 TRP 263 HE3 -0.10 0.06 -0.31 -0.04 7.59 7.20 2guwA1 TRP 263 HZ2 -0.49 -0.10 0.06 -0.04 7.44 6.86 2guwA1 TRP 263 HZ3 -0.16 0.06 -0.13 -0.04 7.13 6.85 2guwA1 TRP 263 HH2 -1.31 -0.04 -0.03 -0.04 7.19 5.77 2guwA1 HIS 264 H -0.07 0.69 0.29 -0.55 8.41 8.77 2guwA1 HIS 264 HA 0.13 0.19 1.12 -0.75 4.63 5.31 2guwA1 HIS 264 HB2 0.01 -0.13 0.10 -0.04 3.26 3.21 2guwA1 HIS 264 HB3 0.04 0.16 -0.08 -0.04 3.20 3.27 2guwA1 HIS 264 HD2 -0.26 -0.01 -0.20 -0.04 6.97 6.46 2guwA1 HIS 264 HE1 -1.98 0.05 -0.17 -0.04 7.75 5.62 2guwA1 LEU 265 H 0.25 0.74 0.27 -0.55 8.37 9.08 2guwA1 LEU 265 HA -0.07 0.23 0.97 -0.75 4.35 4.73 2guwA1 LEU 265 HB2 -0.05 0.01 0.12 -0.04 1.64 1.68 2guwA1 LEU 265 HB3 -0.09 -0.19 0.36 -0.04 1.64 1.67 2guwA1 LEU 265 HG -0.56 0.00 0.01 -0.04 1.64 1.05 2guwA1 LEU 265 HD13 -0.36 0.07 0.00 -0.04 0.93 0.61 2guwA1 LEU 265 HD23 -1.02 -0.01 -0.00 -0.04 0.89 -0.18 2guwA1 VAL 266 H -0.01 0.43 0.12 -0.55 8.24 8.24 2guwA1 VAL 266 HA 0.15 0.03 0.44 -0.75 4.13 4.00 2guwA1 VAL 266 HB -0.02 -0.06 -0.01 -0.04 2.12 1.99 2guwA1 VAL 266 HG13 0.15 0.05 0.03 -0.04 0.97 1.16 2guwA1 VAL 266 HG23 0.15 0.05 -0.05 -0.04 0.95 1.06 2guwA1 THR 267 H 0.12 0.23 0.22 -0.55 8.28 8.31 2guwA1 THR 267 HA 0.05 0.29 0.84 -0.75 4.39 4.82 2guwA1 THR 267 HB 0.00 0.05 0.03 -0.04 4.32 4.36 2guwA1 THR 267 HG23 0.09 0.07 -0.38 -0.04 1.22 0.95 2guwA1 ALA 268 H 0.03 0.31 0.17 -0.55 8.40 8.35 2guwA1 ALA 268 HA 0.07 0.10 0.44 -0.75 4.34 4.20 2guwA1 ALA 268 HB3 0.03 0.01 0.14 -0.04 1.41 1.56 2guwA1 ASP 269 H 0.04 0.08 -0.03 -0.55 8.40 7.95 2guwA1 ASP 269 HA 0.05 0.13 0.37 -0.75 4.63 4.42 2guwA1 ASP 269 HB2 0.05 0.08 0.08 -0.04 2.71 2.89 2guwA1 ASP 269 HB3 0.03 -0.01 0.07 -0.04 2.70 2.76 2guwA1 GLY 270 H 0.08 0.10 -0.94 -0.55 8.43 7.13 2guwA1 GLY 270 HA2 0.11 -0.05 0.29 -0.51 4.01 3.85 2guwA1 GLY 270 HA3 0.09 0.16 0.42 -0.51 4.01 4.18 2guwA1 GLN 271 H 0.12 -0.06 -0.20 -0.55 8.47 7.80 2guwA1 GLN 271 HA 0.31 0.26 0.80 -0.75 4.36 4.97 2guwA1 GLN 271 HB2 0.09 -0.11 0.02 -0.04 2.15 2.11 2guwA1 GLN 271 HB3 0.20 0.06 0.15 -0.04 2.02 2.39 2guwA1 GLN 271 HG2 0.11 -0.01 -0.55 -0.04 2.40 1.92 2guwA1 GLN 271 HG3 0.11 -0.03 -0.09 -0.04 2.39 2.34 2guwA1 GLN 271 HE21 0.12 -0.05 0.05 -0.04 6.97 7.06 2guwA1 GLN 271 HE22 0.14 0.34 -0.31 -0.04 7.69 7.82 2guwA1 GLY 272 H 0.23 0.05 -0.14 -0.55 8.43 8.02 2guwA1 GLY 272 HA2 0.36 0.12 0.57 -0.51 4.01 4.54 2guwA1 GLY 272 HA3 0.29 0.27 0.42 -0.51 4.01 4.48 2guwA1 ILE 273 H 0.25 0.33 0.26 -0.55 8.25 8.54 2guwA1 ILE 273 HA 0.28 0.39 1.10 -0.75 4.18 5.20 2guwA1 ILE 273 HB 0.39 -0.09 0.11 -0.04 1.89 2.26 2guwA1 ILE 273 HG12 0.19 0.14 -0.13 -0.04 1.49 1.65 2guwA1 ILE 273 HG13 0.31 -0.07 -0.22 -0.04 1.21 1.20 2guwA1 ILE 273 HG23 0.14 0.02 -0.13 -0.04 0.93 0.92 2guwA1 ILE 273 HD13 0.26 -0.02 -0.06 -0.04 0.88 1.02 2guwA1 THR 274 H 0.19 0.71 0.26 -0.55 8.28 8.90 2guwA1 THR 274 HA 0.16 0.18 1.09 -0.75 4.39 5.07 2guwA1 THR 274 HB 0.43 -0.17 0.03 -0.04 4.32 4.57 2guwA1 THR 274 HG23 0.22 0.04 -0.20 -0.04 1.22 1.23 2guwA1 LEU 275 H -0.10 0.74 0.39 -0.55 8.37 8.85 2guwA1 LEU 275 HA -0.19 0.21 1.16 -0.75 4.35 4.77 2guwA1 LEU 275 HB2 -1.10 0.01 -0.09 -0.04 1.64 0.43 2guwA1 LEU 275 HB3 -0.43 -0.00 0.12 -0.04 1.64 1.28 2guwA1 LEU 275 HG -0.20 0.06 -0.07 -0.04 1.64 1.39 2guwA1 LEU 275 HD13 -0.43 -0.03 -0.15 -0.04 0.93 0.28 2guwA1 LEU 275 HD23 0.10 -0.01 -0.53 -0.04 0.89 0.42 2guwA1 VAL 276 H 0.01 0.74 0.39 -0.55 8.24 8.83 2guwA1 VAL 276 HA 0.11 0.30 1.07 -0.75 4.13 4.85 2guwA1 VAL 276 HB 0.44 -0.08 0.05 -0.04 2.12 2.49 2guwA1 VAL 276 HG13 0.16 0.03 -0.33 -0.04 0.97 0.78 2guwA1 VAL 276 HG23 0.17 0.00 -0.24 -0.04 0.95 0.85 2guwA1 ASN 277 H 0.21 0.82 0.09 -0.55 8.53 9.10 2guwA1 ASN 277 HA 0.19 0.06 0.85 -0.75 4.76 5.11 2guwA1 ASN 277 HB2 0.40 -0.03 0.02 -0.04 2.88 3.23 2guwA1 ASN 277 HB3 0.32 0.12 0.17 -0.04 2.79 3.36 2guwA1 ASN 277 HD21 0.32 -0.12 -0.14 -0.04 7.03 7.06 2guwA1 ASN 277 HD22 0.35 0.18 -0.11 -0.04 7.74 8.11 2guwA1 ILE 278 H 0.09 0.26 0.17 -0.55 8.25 8.22 2guwA1 ILE 278 HA -0.00 0.19 0.51 -0.75 4.18 4.12 2guwA1 ILE 278 HB -0.20 -0.01 -0.03 -0.04 1.89 1.60 2guwA1 ILE 278 HG12 -0.03 0.05 0.07 -0.04 1.49 1.54 2guwA1 ILE 278 HG13 -0.09 0.24 -0.21 -0.04 1.21 1.11 2guwA1 ILE 278 HG23 -0.34 0.01 -0.07 -0.04 0.93 0.50 2guwA1 ILE 278 HD13 -0.37 -0.05 -0.11 -0.04 0.88 0.31 2guwA1 GLY 279 H 0.10 0.01 -0.14 -0.55 8.43 7.86 2guwA1 GLY 279 HA2 0.12 -0.05 0.30 -0.51 4.01 3.87 2guwA1 GLY 279 HA3 0.07 0.24 0.64 -0.51 4.01 4.46 2guwA1 VAL 280 H 0.05 0.18 0.20 -0.55 8.24 8.12 2guwA1 VAL 280 HA -0.00 0.15 0.99 -0.75 4.13 4.52 2guwA1 VAL 280 HB 0.05 -0.02 0.06 -0.04 2.12 2.17 2guwA1 VAL 280 HG13 0.07 0.01 0.09 -0.04 0.97 1.10 2guwA1 VAL 280 HG23 0.03 -0.03 -0.10 -0.04 0.95 0.81 2guwA1 GLY 281 H -0.03 0.05 0.06 -0.55 8.43 7.96 2guwA1 GLY 281 HA2 -0.02 0.05 0.48 -0.51 4.01 4.01 2guwA1 GLY 281 HA3 -0.01 0.18 0.91 -0.51 4.01 4.58 2guwA1 PRO 282 HA -0.10 0.08 0.56 -0.51 4.44 4.47 2guwA1 PRO 282 HB2 -0.07 0.01 0.01 -0.04 2.28 2.19 2guwA1 PRO 282 HB3 -0.08 -0.06 -0.00 -0.04 2.02 1.84 2guwA1 PRO 282 HG2 -0.02 0.05 0.19 -0.04 2.03 2.21 2guwA1 PRO 282 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.04 2guwA1 PRO 282 HD2 -0.01 0.10 0.37 -0.04 3.68 4.10 2guwA1 PRO 282 HD3 -0.03 0.26 0.26 -0.04 3.65 4.09 2guwA1 SER 283 H -0.03 0.14 -0.11 -0.55 8.46 7.91 2guwA1 SER 283 HA -0.04 0.09 0.40 -0.75 4.49 4.19 2guwA1 SER 283 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 2guwA1 SER 283 HB3 -0.01 0.00 0.14 -0.04 3.93 4.02 2guwA1 ASN 284 H -0.06 0.23 -0.14 -0.55 8.53 8.01 2guwA1 ASN 284 HA -0.13 0.12 0.78 -0.75 4.76 4.77 2guwA1 ASN 284 HB2 -0.14 0.07 0.15 -0.04 2.88 2.92 2guwA1 ASN 284 HB3 -0.07 -0.02 0.04 -0.04 2.79 2.71 2guwA1 ASN 284 HD21 0.01 -0.06 0.09 -0.04 7.03 7.02 2guwA1 ASN 284 HD22 -0.02 0.04 0.06 -0.04 7.74 7.78 2guwA1 ALA 285 H -0.14 0.14 -0.69 -0.55 8.40 7.17 2guwA1 ALA 285 HA -0.33 0.11 0.43 -0.75 4.34 3.79 2guwA1 ALA 285 HB3 -0.22 0.03 0.02 -0.04 1.41 1.21 2guwA1 LYS 286 H -0.14 0.38 -0.18 -0.55 8.42 7.92 2guwA1 LYS 286 HA -0.12 0.08 0.39 -0.75 4.32 3.92 2guwA1 LYS 286 HB2 -0.08 -0.07 0.05 -0.04 1.87 1.73 2guwA1 LYS 286 HB3 -0.08 0.17 0.15 -0.04 1.79 1.99 2guwA1 LYS 286 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 2guwA1 LYS 286 HG3 -0.04 -0.05 -0.12 -0.04 1.46 1.21 2guwA1 LYS 286 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 2guwA1 LYS 286 HD3 -0.04 0.01 -0.34 -0.04 1.68 1.26 2guwA1 LYS 286 HE2 0.02 0.02 -0.07 -0.04 2.99 2.91 2guwA1 LYS 286 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.93 2guwA1 THR 287 H -0.16 0.23 -0.20 -0.55 8.28 7.60 2guwA1 THR 287 HA -0.20 0.04 0.28 -0.75 4.39 3.76 2guwA1 THR 287 HB -0.27 0.08 0.15 -0.04 4.32 4.25 2guwA1 THR 287 HG23 -0.37 0.00 -0.15 -0.04 1.22 0.67 2guwA1 ILE 288 H -0.29 0.49 -0.17 -0.55 8.25 7.73 2guwA1 ILE 288 HA -0.18 0.02 0.25 -0.75 4.18 3.52 2guwA1 ILE 288 HB -0.24 0.10 0.09 -0.04 1.89 1.80 2guwA1 ILE 288 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 2guwA1 ILE 288 HG13 0.01 -0.04 -0.14 -0.04 1.21 0.99 2guwA1 ILE 288 HG23 -0.55 0.01 -0.09 -0.04 0.93 0.27 2guwA1 ILE 288 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 2guwA1 CYS 289 H -0.29 0.32 -0.51 -0.55 8.50 7.47 2guwA1 CYS 289 HA -0.19 0.01 0.29 -0.75 4.58 3.94 2guwA1 CYS 289 HB2 -0.07 0.11 0.04 -0.04 2.97 3.01 2guwA1 CYS 289 HB3 0.31 0.01 -0.12 -0.04 2.97 3.13 2guwA1 ASP 290 H -0.15 0.49 -0.17 -0.55 8.40 8.03 2guwA1 ASP 290 HA -0.06 0.02 0.31 -0.75 4.63 4.14 2guwA1 ASP 290 HB2 -0.43 0.15 0.10 -0.04 2.71 2.49 2guwA1 ASP 290 HB3 -0.10 -0.07 0.00 -0.04 2.70 2.50 2guwA1 HIS 291 H -0.23 0.31 -0.53 -0.55 8.41 7.41 2guwA1 HIS 291 HA -0.16 0.10 0.77 -0.75 4.63 4.59 2guwA1 HIS 291 HB2 -0.04 0.10 0.11 -0.04 3.26 3.39 2guwA1 HIS 291 HB3 -0.07 0.06 0.03 -0.04 3.20 3.18 2guwA1 HIS 291 HD2 0.07 -0.01 -0.16 -0.04 6.97 6.83 2guwA1 HIS 291 HE1 0.38 -0.04 -0.12 -0.04 7.75 7.93 2guwA1 LEU 292 H 0.05 0.58 0.14 -0.55 8.37 8.59 2guwA1 LEU 292 HA -0.03 0.01 0.29 -0.75 4.35 3.86 2guwA1 LEU 292 HB2 0.18 0.06 0.01 -0.04 1.64 1.85 2guwA1 LEU 292 HB3 0.57 0.05 -0.15 -0.04 1.64 2.06 2guwA1 LEU 292 HG 0.14 -0.03 -0.05 -0.04 1.64 1.66 2guwA1 LEU 292 HD13 0.37 -0.02 -0.14 -0.04 0.93 1.09 2guwA1 LEU 292 HD23 0.23 0.00 -0.06 -0.04 0.89 1.02 2guwA1 ALA 293 H -0.05 0.28 -0.78 -0.55 8.40 7.31 2guwA1 ALA 293 HA 0.02 0.08 0.32 -0.75 4.34 4.01 2guwA1 ALA 293 HB3 -0.55 0.04 -0.04 -0.04 1.41 0.83 2guwA1 VAL 294 H -0.34 0.42 -0.16 -0.55 8.24 7.60 2guwA1 VAL 294 HA -0.39 0.08 0.32 -0.75 4.13 3.39 2guwA1 VAL 294 HB -0.12 -0.06 0.05 -0.04 2.12 1.95 2guwA1 VAL 294 HG13 -0.70 -0.00 0.04 -0.04 0.97 0.27 2guwA1 VAL 294 HG23 -0.12 0.14 -0.11 -0.04 0.95 0.82 2guwA1 LEU 295 H -0.12 0.32 -0.54 -0.55 8.37 7.48 2guwA1 LEU 295 HA -0.18 0.08 0.62 -0.75 4.35 4.12 2guwA1 LEU 295 HB2 -0.07 0.11 -0.04 -0.04 1.64 1.60 2guwA1 LEU 295 HB3 -0.04 0.01 0.04 -0.04 1.64 1.60 2guwA1 LEU 295 HG -0.18 -0.02 -0.11 -0.04 1.64 1.29 2guwA1 LEU 295 HD13 -0.34 -0.01 -0.05 -0.04 0.93 0.49 2guwA1 LEU 295 HD23 0.08 -0.01 -0.23 -0.04 0.89 0.68 2guwA1 ARG 296 H -0.16 0.41 -0.47 -0.55 8.46 7.70 2guwA1 ARG 296 HA -0.13 0.11 0.33 -0.75 4.34 3.90 2guwA1 ARG 296 HB2 -0.40 -0.05 0.17 -0.04 1.90 1.58 2guwA1 ARG 296 HB3 -0.20 0.04 0.08 -0.04 1.80 1.68 2guwA1 ARG 296 HG2 -0.78 -0.07 -0.47 -0.04 1.67 0.31 2guwA1 ARG 296 HG3 -1.25 -0.08 -0.09 -0.04 1.67 0.21 2guwA1 ARG 296 HD2 -0.04 0.26 0.01 -0.04 3.22 3.41 2guwA1 ARG 296 HD3 -0.32 0.08 -0.06 -0.04 3.22 2.89 2guwA1 PRO 297 HA -0.13 0.01 0.43 -0.51 4.44 4.25 2guwA1 PRO 297 HB2 -0.15 -0.07 -0.18 -0.04 2.28 1.84 2guwA1 PRO 297 HB3 0.01 0.00 0.00 -0.04 2.02 2.00 2guwA1 PRO 297 HG2 0.26 -0.10 -0.15 -0.04 2.03 2.00 2guwA1 PRO 297 HG3 0.08 0.04 -0.11 -0.04 2.03 2.00 2guwA1 PRO 297 HD2 -0.14 0.05 -0.00 -0.04 3.68 3.54 2guwA1 PRO 297 HD3 -0.05 0.12 -0.24 -0.04 3.65 3.44 2guwA1 ASP 298 H -0.35 0.52 0.39 -0.55 8.40 8.41 2guwA1 ASP 298 HA -0.21 0.15 0.63 -0.75 4.63 4.45 2guwA1 ASP 298 HB2 -0.94 0.03 0.11 -0.04 2.71 1.88 2guwA1 ASP 298 HB3 -0.37 -0.07 0.01 -0.04 2.70 2.23 2guwA1 VAL 299 H -0.20 0.28 0.05 -0.55 8.24 7.82 2guwA1 VAL 299 HA -0.18 0.26 0.26 -0.75 4.13 3.71 2guwA1 VAL 299 HB -0.03 0.25 0.02 -0.04 2.12 2.33 2guwA1 VAL 299 HG13 0.12 -0.04 -0.21 -0.04 0.97 0.79 2guwA1 VAL 299 HG23 0.07 -0.05 -0.33 -0.04 0.95 0.60 2guwA1 TRP 300 H 0.03 0.61 0.19 -0.55 7.97 8.25 2guwA1 TRP 300 HA -0.08 0.34 0.80 -0.75 4.62 4.93 2guwA1 TRP 300 HB2 -0.35 -0.09 -0.07 -0.04 3.23 2.69 2guwA1 TRP 300 HB3 -0.09 0.05 -0.07 -0.04 3.23 3.07 2guwA1 TRP 300 HD1 0.26 -0.16 0.03 -0.04 7.22 7.31 2guwA1 TRP 300 HE1 0.19 0.07 -0.05 -0.04 10.20 10.37 2guwA1 TRP 300 HE3 0.13 0.01 -0.19 -0.04 7.59 7.49 2guwA1 TRP 300 HZ2 0.22 -0.09 -0.40 -0.04 7.44 7.13 2guwA1 TRP 300 HZ3 0.10 -0.02 -0.33 -0.04 7.13 6.85 2guwA1 TRP 300 HH2 0.22 0.08 -0.17 -0.04 7.19 7.28 2guwA1 LEU 301 H 0.10 0.59 0.27 -0.55 8.37 8.78 2guwA1 LEU 301 HA 0.27 0.25 1.13 -0.75 4.35 5.24 2guwA1 LEU 301 HB2 0.08 -0.00 0.08 -0.04 1.64 1.75 2guwA1 LEU 301 HB3 0.11 -0.04 -0.09 -0.04 1.64 1.58 2guwA1 LEU 301 HG 0.14 0.07 -0.27 -0.04 1.64 1.53 2guwA1 LEU 301 HD13 0.08 0.01 -0.14 -0.04 0.93 0.83 2guwA1 LEU 301 HD23 0.15 0.01 -0.22 -0.04 0.89 0.79 2guwA1 MET 302 H 0.21 0.69 0.40 -0.55 8.47 9.23 2guwA1 MET 302 HA 0.18 0.16 0.89 -0.75 4.52 5.00 2guwA1 MET 302 HB2 0.13 0.06 0.01 -0.04 2.15 2.32 2guwA1 MET 302 HB3 0.14 -0.09 0.24 -0.04 2.03 2.28 2guwA1 MET 302 HG2 0.03 -0.21 -0.14 -0.04 2.63 2.27 2guwA1 MET 302 HG3 0.06 -0.03 -0.31 -0.04 2.56 2.23 2guwA1 MET 302 HE3 -0.00 0.02 -0.35 -0.04 2.10 1.73 2guwA1 ILE 303 H 0.05 0.73 0.28 -0.55 8.25 8.76 2guwA1 ILE 303 HA 0.01 0.32 0.98 -0.75 4.18 4.74 2guwA1 ILE 303 HB -0.10 -0.01 0.21 -0.04 1.89 1.94 2guwA1 ILE 303 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.31 2guwA1 ILE 303 HG13 -0.07 -0.00 -0.01 -0.04 1.21 1.09 2guwA1 ILE 303 HG23 -0.47 -0.01 -0.09 -0.04 0.93 0.33 2guwA1 ILE 303 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 2guwA1 GLY 304 H 0.17 0.36 0.10 -0.55 8.43 8.52 2guwA1 GLY 304 HA2 0.00 0.09 0.95 -0.51 4.01 4.55 2guwA1 GLY 304 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 2guwA1 HIS 305 H -0.09 0.09 0.23 -0.55 8.41 8.10 2guwA1 HIS 305 HA 0.02 0.27 1.06 -0.75 4.63 5.23 2guwA1 HIS 305 HB2 -0.35 0.07 0.21 -0.04 3.26 3.16 2guwA1 HIS 305 HB3 0.04 -0.00 0.10 -0.04 3.20 3.29 2guwA1 HIS 305 HD2 -0.15 0.03 -0.06 -0.04 6.97 6.74 2guwA1 HIS 305 HE1 -0.04 0.17 0.04 -0.04 7.75 7.88 2guwA1 CYS 306 H -0.05 0.57 0.36 -0.55 8.50 8.83 2guwA1 CYS 306 HA -0.10 0.11 0.77 -0.75 4.58 4.60 2guwA1 CYS 306 HB2 -0.08 0.06 -0.10 -0.04 2.97 2.81 2guwA1 CYS 306 HB3 -0.06 -0.04 -0.41 -0.04 2.97 2.42 2guwA1 GLY 307 H -0.03 0.73 0.37 -0.55 8.43 8.95 2guwA1 GLY 307 HA2 0.02 0.15 0.93 -0.51 4.01 4.60 2guwA1 GLY 307 HA3 0.12 -0.00 0.34 -0.51 4.01 3.96 2guwA1 GLY 308 H 0.00 0.61 0.36 -0.55 8.43 8.86 2guwA1 GLY 308 HA2 -0.02 0.08 0.64 -0.51 4.01 4.20 2guwA1 GLY 308 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 2guwA1 LEU 309 H -0.01 0.46 0.09 -0.55 8.37 8.37 2guwA1 LEU 309 HA 0.14 0.11 0.76 -0.75 4.35 4.61 2guwA1 LEU 309 HB2 -0.05 -0.01 -0.45 -0.04 1.64 1.09 2guwA1 LEU 309 HB3 0.06 0.09 -0.13 -0.04 1.64 1.63 2guwA1 LEU 309 HG 0.13 -0.02 -0.15 -0.04 1.64 1.56 2guwA1 LEU 309 HD13 -0.03 0.03 -0.38 -0.04 0.93 0.52 2guwA1 LEU 309 HD23 -0.46 -0.02 -0.33 -0.04 0.89 0.04 2guwA1 ARG 310 H 0.02 0.07 -0.01 -0.55 8.46 7.98 2guwA1 ARG 310 HA 0.10 0.24 0.92 -0.75 4.34 4.85 2guwA1 ARG 310 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.86 2guwA1 ARG 310 HB3 -0.02 -0.07 0.04 -0.04 1.80 1.71 2guwA1 ARG 310 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.55 2guwA1 ARG 310 HG3 -0.01 0.03 -0.00 -0.04 1.67 1.65 2guwA1 ARG 310 HD2 0.04 -0.10 0.04 -0.04 3.22 3.17 2guwA1 ARG 310 HD3 0.05 0.12 -0.13 -0.04 3.22 3.22 2guwA1 GLU 311 H -0.08 0.14 0.12 -0.55 8.60 8.22 2guwA1 GLU 311 HA -0.91 0.13 0.35 -0.75 4.29 3.11 2guwA1 GLU 311 HB2 -0.09 0.01 0.14 -0.04 2.09 2.11 2guwA1 GLU 311 HB3 -0.10 -0.06 0.12 -0.04 1.99 1.91 2guwA1 GLU 311 HG2 -0.11 0.03 -0.11 -0.04 2.34 2.10 2guwA1 GLU 311 HG3 -0.23 0.04 0.02 -0.04 2.34 2.13 2guwA1 SER 312 H -0.08 0.03 -0.03 -0.55 8.46 7.83 2guwA1 SER 312 HA -0.07 0.06 0.29 -0.75 4.49 4.02 2guwA1 SER 312 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 2guwA1 SER 312 HB3 -0.03 -0.05 0.09 -0.04 3.93 3.90 2guwA1 GLN 313 H -0.09 0.03 -0.75 -0.55 8.47 7.11 2guwA1 GLN 313 HA -0.04 0.07 0.41 -0.75 4.36 4.04 2guwA1 GLN 313 HB2 -0.06 0.18 -0.03 -0.04 2.15 2.20 2guwA1 GLN 313 HB3 -0.05 -0.04 -0.06 -0.04 2.02 1.82 2guwA1 GLN 313 HG2 -0.03 0.07 -0.02 -0.04 2.40 2.37 2guwA1 GLN 313 HG3 -0.04 -0.09 -0.05 -0.04 2.39 2.17 2guwA1 GLN 313 HE21 -0.04 0.14 0.09 -0.04 6.97 7.12 2guwA1 GLN 313 HE22 -0.03 0.05 -0.05 -0.04 7.69 7.62 2guwA1 ALA 314 H -0.05 0.15 0.18 -0.55 8.40 8.14 2guwA1 ALA 314 HA -0.05 0.19 0.88 -0.75 4.34 4.61 2guwA1 ALA 314 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 2guwA1 ILE 315 H -0.06 0.14 0.07 -0.55 8.25 7.85 2guwA1 ILE 315 HA -0.05 0.04 0.35 -0.75 4.18 3.77 2guwA1 ILE 315 HB -0.07 -0.02 0.07 -0.04 1.89 1.83 2guwA1 ILE 315 HG12 -0.10 0.03 0.01 -0.04 1.49 1.40 2guwA1 ILE 315 HG13 -0.13 0.00 -0.04 -0.04 1.21 1.00 2guwA1 ILE 315 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 2guwA1 ILE 315 HD13 -0.07 0.00 -0.30 -0.04 0.88 0.47 2guwA1 GLY 316 H -0.03 0.68 0.38 -0.55 8.43 8.92 2guwA1 GLY 316 HA2 -0.00 -0.06 0.36 -0.51 4.01 3.80 2guwA1 GLY 316 HA3 -0.01 0.20 0.76 -0.51 4.01 4.45 2guwA1 ASP 317 H -0.11 0.56 0.02 -0.55 8.40 8.32 2guwA1 ASP 317 HA -0.22 0.17 0.63 -0.75 4.63 4.46 2guwA1 ASP 317 HB2 -0.08 -0.05 0.20 -0.04 2.71 2.74 2guwA1 ASP 317 HB3 -0.06 0.07 0.13 -0.04 2.70 2.80 2guwA1 TYR 318 H 0.02 0.73 0.45 -0.55 8.29 8.94 2guwA1 TYR 318 HA -0.04 0.26 1.21 -0.75 4.56 5.24 2guwA1 TYR 318 HB2 -0.01 -0.02 0.15 -0.04 3.06 3.15 2guwA1 TYR 318 HB3 0.02 -0.03 0.07 -0.04 2.98 2.99 2guwA1 TYR 318 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 2guwA1 TYR 318 HE2 -0.05 -0.07 -0.02 -0.04 6.85 6.68 2guwA1 VAL 319 H 0.14 0.62 0.31 -0.55 8.24 8.75 2guwA1 VAL 319 HA 0.03 0.31 1.09 -0.75 4.13 4.81 2guwA1 VAL 319 HB 0.02 -0.15 -0.05 -0.04 2.12 1.90 2guwA1 VAL 319 HG13 -0.04 -0.02 -0.40 -0.04 0.97 0.46 2guwA1 VAL 319 HG23 -0.02 -0.00 -0.32 -0.04 0.95 0.57 2guwA1 LEU 320 H 0.01 0.94 0.35 -0.55 8.37 9.12 2guwA1 LEU 320 HA 0.06 0.23 1.00 -0.75 4.35 4.88 2guwA1 LEU 320 HB2 0.07 0.01 -0.04 -0.04 1.64 1.64 2guwA1 LEU 320 HB3 0.03 -0.00 0.13 -0.04 1.64 1.76 2guwA1 LEU 320 HG 0.04 -0.05 -0.23 -0.04 1.64 1.35 2guwA1 LEU 320 HD13 0.08 -0.00 0.06 -0.04 0.93 1.02 2guwA1 LEU 320 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.91 2guwA1 ALA 321 H 0.02 0.29 0.19 -0.55 8.40 8.36 2guwA1 ALA 321 HA -0.14 0.38 0.73 -0.75 4.34 4.56 2guwA1 ALA 321 HB3 -0.26 -0.02 0.09 -0.04 1.41 1.18 2guwA1 HIS 322 H 0.05 0.37 0.19 -0.55 8.41 8.48 2guwA1 HIS 322 HA -0.05 0.17 0.84 -0.75 4.63 4.83 2guwA1 HIS 322 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.28 2guwA1 HIS 322 HB3 -0.03 0.03 -0.08 -0.04 3.20 3.07 2guwA1 HIS 322 HD2 -0.13 0.00 -0.50 -0.04 6.97 6.31 2guwA1 HIS 322 HE1 -0.03 0.05 -0.06 -0.04 7.75 7.67 2guwA1 ALA 323 H -0.18 0.19 0.10 -0.55 8.40 7.96 2guwA1 ALA 323 HA -0.10 0.24 0.43 -0.75 4.34 4.16 2guwA1 ALA 323 HB3 -0.14 0.04 -0.07 -0.04 1.41 1.20 2guwA1 TYR 324 H 0.06 0.33 0.15 -0.55 8.29 8.28 2guwA1 TYR 324 HA -0.04 0.17 1.07 -0.75 4.56 5.01 2guwA1 TYR 324 HB2 -0.06 0.08 0.03 -0.04 3.06 3.06 2guwA1 TYR 324 HB3 -0.07 -0.10 -0.08 -0.04 2.98 2.69 2guwA1 TYR 324 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.98 2guwA1 TYR 324 HE2 0.09 0.04 -0.25 -0.04 6.85 6.69 2guwA1 LEU 325 H 0.00 0.66 0.29 -0.55 8.37 8.77 2guwA1 LEU 325 HA -0.01 0.19 0.71 -0.75 4.35 4.49 2guwA1 LEU 325 HB2 -0.06 0.07 0.01 -0.04 1.64 1.62 2guwA1 LEU 325 HB3 -0.09 -0.16 0.22 -0.04 1.64 1.57 2guwA1 LEU 325 HG -0.02 -0.07 -0.17 -0.04 1.64 1.34 2guwA1 LEU 325 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 2guwA1 LEU 325 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 2guwA1 ARG 326 H -0.02 0.36 0.08 -0.55 8.46 8.33 2guwA1 ARG 326 HA -0.08 -0.01 0.70 -0.75 4.34 4.20 2guwA1 ARG 326 HB2 -0.06 0.11 0.24 -0.04 1.90 2.16 2guwA1 ARG 326 HB3 -0.09 -0.12 0.04 -0.04 1.80 1.59 2guwA1 ARG 326 HG2 -0.06 -0.14 -0.17 -0.04 1.67 1.26 2guwA1 ARG 326 HG3 -0.05 0.21 0.02 -0.04 1.67 1.80 2guwA1 ARG 326 HD2 -0.11 -0.15 -0.12 -0.04 3.22 2.81 2guwA1 ARG 326 HD3 -0.15 0.01 -0.12 -0.04 3.22 2.92 2guwA1 ASP 327 H -0.12 0.53 0.27 -0.55 8.40 8.53 2guwA1 ASP 327 HA -0.25 0.20 0.84 -0.75 4.63 4.67 2guwA1 ASP 327 HB2 -0.09 0.12 0.09 -0.04 2.71 2.79 2guwA1 ASP 327 HB3 -0.11 -0.08 0.23 -0.04 2.70 2.70 2guwA1 ASP 328 H -0.21 0.12 -0.28 -0.55 8.40 7.48 2guwA1 ASP 328 HA -0.18 0.05 0.66 -0.75 4.63 4.40 2guwA1 ASP 328 HB2 -0.09 -0.01 -0.02 -0.04 2.71 2.56 2guwA1 ASP 328 HB3 -0.12 -0.02 -0.24 -0.04 2.70 2.29 2guwA1 HIS 329 H -0.32 0.16 -0.24 -0.55 8.41 7.47 2guwA1 HIS 329 HA -0.02 0.08 0.33 -0.75 4.63 4.27 2guwA1 HIS 329 HB2 -0.01 0.13 -0.08 -0.04 3.26 3.26 2guwA1 HIS 329 HB3 -0.01 0.05 -0.03 -0.04 3.20 3.16 2guwA1 HIS 329 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.96 2guwA1 HIS 329 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 2guwA1 VAL 330 H 0.03 0.82 0.06 -0.55 8.24 8.60 2guwA1 VAL 330 HA 0.03 0.07 0.30 -0.75 4.13 3.77 2guwA1 VAL 330 HB -0.01 0.03 0.06 -0.04 2.12 2.16 2guwA1 VAL 330 HG13 -0.05 0.01 -0.26 -0.04 0.97 0.63 2guwA1 VAL 330 HG23 -0.01 0.02 0.02 -0.04 0.95 0.93 2guwA1 LEU 331 H -0.03 -0.02 -0.51 -0.55 8.37 7.27 2guwA1 LEU 331 HA -0.02 0.26 0.93 -0.75 4.35 4.77 2guwA1 LEU 331 HB2 -0.06 -0.06 -0.09 -0.04 1.64 1.39 2guwA1 LEU 331 HB3 -0.05 0.10 0.04 -0.04 1.64 1.69 2guwA1 LEU 331 HG -0.05 -0.12 -0.30 -0.04 1.64 1.12 2guwA1 LEU 331 HD13 -0.08 0.00 -0.12 -0.04 0.93 0.69 2guwA1 LEU 331 HD23 -0.03 0.04 -0.08 -0.04 0.89 0.78 2guwA1 ASP 332 H 0.01 0.57 -0.15 -0.55 8.40 8.28 2guwA1 ASP 332 HA -0.01 0.19 0.23 -0.75 4.63 4.28 2guwA1 ASP 332 HB2 0.04 0.12 0.12 -0.04 2.71 2.94 2guwA1 ASP 332 HB3 0.02 0.00 -0.05 -0.04 2.70 2.63 2guwA1 ALA 333 H 0.00 0.12 -0.30 -0.55 8.40 7.68 2guwA1 ALA 333 HA 0.00 0.13 0.52 -0.75 4.34 4.23 2guwA1 ALA 333 HB3 0.00 0.00 0.00 -0.04 1.41 1.38 2guwA1 VAL 334 H -0.01 0.16 -0.29 -0.55 8.24 7.55 2guwA1 VAL 334 HA -0.01 0.22 0.93 -0.75 4.13 4.52 2guwA1 VAL 334 HB -0.02 0.04 0.10 -0.04 2.12 2.20 2guwA1 VAL 334 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.80 2guwA1 VAL 334 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.78 2guwA1 LEU 335 H -0.02 0.20 -0.36 -0.55 8.37 7.64 2guwA1 LEU 335 HA -0.01 0.11 0.49 -0.75 4.35 4.18 2guwA1 LEU 335 HB2 -0.03 0.09 -0.22 -0.04 1.64 1.44 2guwA1 LEU 335 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.49 2guwA1 LEU 335 HG -0.06 0.08 -0.16 -0.04 1.64 1.45 2guwA1 LEU 335 HD13 0.06 0.01 0.00 -0.04 0.93 0.97 2guwA1 LEU 335 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 2guwA1 PRO 336 HA -0.01 0.15 0.53 -0.51 4.44 4.59 2guwA1 PRO 336 HB2 -0.01 -0.08 0.05 -0.04 2.28 2.21 2guwA1 PRO 336 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2guwA1 PRO 336 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 2guwA1 PRO 336 HG3 -0.00 0.14 0.06 -0.04 2.03 2.18 2guwA1 PRO 336 HD2 -0.01 0.10 0.10 -0.04 3.68 3.83 2guwA1 PRO 336 HD3 -0.01 0.18 -0.14 -0.04 3.65 3.64 2guwA1 PRO 337 HA -0.04 0.10 0.40 -0.51 4.44 4.40 2guwA1 PRO 337 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 2guwA1 PRO 337 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 2guwA1 PRO 337 HG2 0.01 0.00 0.11 -0.04 2.03 2.12 2guwA1 PRO 337 HG3 -0.01 -0.01 0.14 -0.04 2.03 2.11 2guwA1 PRO 337 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2guwA1 PRO 337 HD3 -0.00 0.18 0.30 -0.04 3.65 4.08 2guwA1 ASP 338 H -0.02 0.03 -0.67 -0.55 8.40 7.20 2guwA1 ASP 338 HA -0.02 0.16 0.74 -0.75 4.63 4.76 2guwA1 ASP 338 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 2guwA1 ASP 338 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.56 2guwA1 ILE 339 H -0.04 0.57 -0.16 -0.55 8.25 8.07 2guwA1 ILE 339 HA -0.03 0.09 0.65 -0.75 4.18 4.14 2guwA1 ILE 339 HB -0.07 0.05 0.06 -0.04 1.89 1.89 2guwA1 ILE 339 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 2guwA1 ILE 339 HG13 -0.00 0.01 0.01 -0.04 1.21 1.19 2guwA1 ILE 339 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.81 2guwA1 ILE 339 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 2guwA1 PRO 340 HA -0.08 -0.02 0.42 -0.51 4.44 4.25 2guwA1 PRO 340 HB2 -0.03 -0.01 -0.08 -0.04 2.28 2.12 2guwA1 PRO 340 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 2guwA1 PRO 340 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 2guwA1 PRO 340 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 2guwA1 PRO 340 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 2guwA1 PRO 340 HD3 -0.03 0.32 0.26 -0.04 3.65 4.15 2guwA1 ILE 341 H -0.08 0.10 0.10 -0.55 8.25 7.82 2guwA1 ILE 341 HA -0.42 0.26 0.79 -0.75 4.18 4.05 2guwA1 ILE 341 HB -0.03 -0.16 0.13 -0.04 1.89 1.79 2guwA1 ILE 341 HG12 -0.61 0.11 -0.13 -0.04 1.49 0.82 2guwA1 ILE 341 HG13 -0.29 0.13 -0.21 -0.04 1.21 0.79 2guwA1 ILE 341 HG23 -0.16 0.01 -0.24 -0.04 0.93 0.50 2guwA1 ILE 341 HD13 -0.23 -0.05 -0.07 -0.04 0.88 0.49 2guwA1 PRO 342 HA 0.08 0.07 0.50 -0.51 4.44 4.58 2guwA1 PRO 342 HB2 0.07 0.09 0.08 -0.04 2.28 2.48 2guwA1 PRO 342 HB3 0.06 -0.01 0.04 -0.04 2.02 2.06 2guwA1 PRO 342 HG2 0.22 0.03 -0.15 -0.04 2.03 2.08 2guwA1 PRO 342 HG3 0.16 0.04 -0.01 -0.04 2.03 2.18 2guwA1 PRO 342 HD2 0.19 0.11 0.13 -0.04 3.68 4.08 2guwA1 PRO 342 HD3 0.05 0.26 -0.01 -0.04 3.65 3.91 2guwA1 SER 343 H 0.07 0.12 0.16 -0.55 8.46 8.26 2guwA1 SER 343 HA 0.18 0.17 0.71 -0.75 4.49 4.79 2guwA1 SER 343 HB2 0.07 -0.02 0.03 -0.04 3.95 3.99 2guwA1 SER 343 HB3 0.10 0.04 0.04 -0.04 3.93 4.07 2guwA1 ILE 344 H -0.09 0.24 0.17 -0.55 8.25 8.02 2guwA1 ILE 344 HA -0.06 0.20 0.78 -0.75 4.18 4.35 2guwA1 ILE 344 HB -0.14 -0.12 0.22 -0.04 1.89 1.81 2guwA1 ILE 344 HG12 -0.67 0.15 0.17 -0.04 1.49 1.09 2guwA1 ILE 344 HG13 -0.45 -0.01 0.10 -0.04 1.21 0.81 2guwA1 ILE 344 HG23 -0.09 -0.02 0.02 -0.04 0.93 0.80 2guwA1 ILE 344 HD13 -0.25 0.02 -0.30 -0.04 0.88 0.30 2guwA1 ALA 345 H -0.02 0.28 0.14 -0.55 8.40 8.26 2guwA1 ALA 345 HA -0.00 0.04 0.32 -0.75 4.34 3.94 2guwA1 ALA 345 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2guwA1 GLU 346 H -0.02 0.12 -0.20 -0.55 8.60 7.96 2guwA1 GLU 346 HA 0.01 0.09 0.38 -0.75 4.29 4.01 2guwA1 GLU 346 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.08 2guwA1 GLU 346 HB3 0.01 0.11 -0.04 -0.04 1.99 2.03 2guwA1 GLU 346 HG2 -0.00 0.13 0.03 -0.04 2.34 2.45 2guwA1 GLU 346 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2guwA1 VAL 347 H -0.02 0.13 -0.15 -0.55 8.24 7.65 2guwA1 VAL 347 HA 0.04 0.11 0.44 -0.75 4.13 3.96 2guwA1 VAL 347 HB 0.05 -0.03 -0.10 -0.04 2.12 2.00 2guwA1 VAL 347 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.83 2guwA1 VAL 347 HG23 -0.02 0.16 0.05 -0.04 0.95 1.10 2guwA1 GLN 348 H 0.02 0.67 -0.07 -0.55 8.47 8.53 2guwA1 GLN 348 HA 0.07 0.02 0.39 -0.75 4.36 4.08 2guwA1 GLN 348 HB2 0.02 0.06 0.06 -0.04 2.15 2.25 2guwA1 GLN 348 HB3 0.04 -0.03 -0.04 -0.04 2.02 1.94 2guwA1 GLN 348 HG2 0.03 0.17 -0.07 -0.04 2.40 2.49 2guwA1 GLN 348 HG3 0.04 -0.03 -0.15 -0.04 2.39 2.20 2guwA1 GLN 348 HE21 0.07 0.15 -0.14 -0.04 6.97 7.00 2guwA1 GLN 348 HE22 0.07 -0.05 -0.08 -0.04 7.69 7.60 2guwA1 ARG 349 H 0.03 0.59 -0.24 -0.55 8.46 8.28 2guwA1 ARG 349 HA 0.06 -0.02 0.43 -0.75 4.34 4.06 2guwA1 ARG 349 HB2 0.01 0.07 0.12 -0.04 1.90 2.05 2guwA1 ARG 349 HB3 0.03 0.15 0.11 -0.04 1.80 2.04 2guwA1 ARG 349 HG2 0.04 0.00 -0.12 -0.04 1.67 1.56 2guwA1 ARG 349 HG3 0.02 -0.07 0.03 -0.04 1.67 1.61 2guwA1 ARG 349 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 2guwA1 ARG 349 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2guwA1 ALA 350 H 0.05 0.54 -0.09 -0.55 8.40 8.35 2guwA1 ALA 350 HA 0.05 0.01 0.39 -0.75 4.34 4.04 2guwA1 ALA 350 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2guwA1 LEU 351 H 0.07 0.57 -0.36 -0.55 8.37 8.11 2guwA1 LEU 351 HA 0.03 0.03 0.42 -0.75 4.35 4.08 2guwA1 LEU 351 HB2 0.08 0.28 0.15 -0.04 1.64 2.10 2guwA1 LEU 351 HB3 0.07 -0.04 -0.08 -0.04 1.64 1.56 2guwA1 LEU 351 HG 0.06 -0.05 -0.12 -0.04 1.64 1.49 2guwA1 LEU 351 HD13 0.06 0.01 -0.14 -0.04 0.93 0.81 2guwA1 LEU 351 HD23 0.10 -0.00 -0.21 -0.04 0.89 0.74 2guwA1 TYR 352 H 0.17 0.60 -0.04 -0.55 8.29 8.48 2guwA1 TYR 352 HA -0.00 -0.00 0.35 -0.75 4.56 4.15 2guwA1 TYR 352 HB2 0.01 0.07 0.10 -0.04 3.06 3.19 2guwA1 TYR 352 HB3 0.01 0.05 0.15 -0.04 2.98 3.14 2guwA1 TYR 352 HD2 0.00 0.02 -0.15 -0.04 7.15 6.98 2guwA1 TYR 352 HE2 0.00 0.00 -0.09 -0.04 6.85 6.72 2guwA1 ASP 353 H 0.16 0.81 -0.07 -0.55 8.40 8.74 2guwA1 ASP 353 HA 0.06 -0.02 0.39 -0.75 4.63 4.31 2guwA1 ASP 353 HB2 0.06 0.14 0.14 -0.04 2.71 3.00 2guwA1 ASP 353 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.62 2guwA1 ALA 354 H 0.00 0.59 -0.22 -0.55 8.40 8.23 2guwA1 ALA 354 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 2guwA1 ALA 354 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2guwA1 THR 355 H -0.11 0.54 -0.27 -0.55 8.28 7.89 2guwA1 THR 355 HA -0.22 -0.01 0.39 -0.75 4.39 3.80 2guwA1 THR 355 HB -0.24 0.12 0.11 -0.04 4.32 4.27 2guwA1 THR 355 HG23 -0.23 -0.03 -0.09 -0.04 1.22 0.83 2guwA1 LYS 356 H -0.20 0.53 -0.17 -0.55 8.42 8.03 2guwA1 LYS 356 HA -0.13 -0.05 0.41 -0.75 4.32 3.80 2guwA1 LYS 356 HB2 -0.13 0.14 0.26 -0.04 1.87 2.09 2guwA1 LYS 356 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 2guwA1 LYS 356 HG2 -0.11 0.11 0.08 -0.04 1.46 1.51 2guwA1 LYS 356 HG3 -0.41 -0.07 0.04 -0.04 1.46 0.98 2guwA1 LYS 356 HD2 0.09 -0.02 -0.04 -0.04 1.69 1.68 2guwA1 LYS 356 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.58 2guwA1 LYS 356 HE2 0.10 -0.05 -0.01 -0.04 2.99 2.98 2guwA1 LYS 356 HE3 0.01 0.04 0.01 -0.04 2.99 3.02 2guwA1 ALA 357 H -0.05 0.79 0.06 -0.55 8.40 8.65 2guwA1 ALA 357 HA -0.02 -0.03 0.30 -0.75 4.34 3.84 2guwA1 ALA 357 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 2guwA1 VAL 358 H -0.05 0.62 -0.08 -0.55 8.24 8.17 2guwA1 VAL 358 HA -0.02 0.02 0.42 -0.75 4.13 3.79 2guwA1 VAL 358 HB -0.07 0.07 0.06 -0.04 2.12 2.14 2guwA1 VAL 358 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.83 2guwA1 VAL 358 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.81 2guwA1 SER 359 H -0.06 0.56 -0.19 -0.55 8.46 8.22 2guwA1 SER 359 HA 0.01 -0.02 0.47 -0.75 4.49 4.20 2guwA1 SER 359 HB2 0.01 -0.09 0.11 -0.04 3.95 3.94 2guwA1 SER 359 HB3 -0.06 0.64 0.32 -0.04 3.93 4.79 2guwA1 GLY 360 H -0.02 0.66 -0.06 -0.55 8.43 8.46 2guwA1 GLY 360 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 2guwA1 GLY 360 HA3 -0.00 0.14 0.76 -0.51 4.01 4.40 2guwA1 MET 361 H -0.01 0.06 -0.36 -0.55 8.47 7.61 2guwA1 MET 361 HA -0.00 0.08 0.34 -0.75 4.52 4.18 2guwA1 PRO 362 HA 0.00 0.06 0.45 -0.51 4.44 4.44 2guwA1 PRO 362 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.22 2guwA1 PRO 362 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 2guwA1 PRO 362 HG2 0.01 -0.07 0.12 -0.04 2.03 2.05 2guwA1 PRO 362 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2guwA1 PRO 362 HD2 0.00 -0.01 0.19 -0.04 3.68 3.83 2guwA1 PRO 362 HD3 0.00 0.31 0.28 -0.04 3.65 4.19 2guwA1 GLY 363 H 0.01 0.16 0.16 -0.55 8.43 8.22 2guwA1 GLY 363 HA2 0.04 0.06 0.35 -0.51 4.01 3.96 2guwA1 GLY 363 HA3 0.03 -0.01 0.40 -0.51 4.01 3.93 2guwA1 GLU 364 H 0.05 0.15 0.14 -0.55 8.60 8.39 2guwA1 GLU 364 HA 0.11 0.17 0.76 -0.75 4.29 4.57 2guwA1 GLU 364 HB2 0.09 0.00 0.20 -0.04 2.09 2.35 2guwA1 GLU 364 HB3 0.11 0.02 0.07 -0.04 1.99 2.15 2guwA1 GLU 364 HG2 0.04 -0.03 0.09 -0.04 2.34 2.41 2guwA1 GLU 364 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2guwA1 GLU 365 H 0.01 0.49 -0.81 -0.55 8.60 7.75 2guwA1 GLU 365 HA 0.02 0.09 0.53 -0.75 4.29 4.17 2guwA1 GLU 365 HB2 0.01 0.47 -0.05 -0.04 2.09 2.47 2guwA1 GLU 365 HB3 0.00 -0.09 -0.15 -0.04 1.99 1.71 2guwA1 GLU 365 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2guwA1 GLU 365 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 2guwA1 VAL 366 H -0.02 0.25 -0.24 -0.55 8.24 7.68 2guwA1 VAL 366 HA -0.02 0.04 0.30 -0.75 4.13 3.69 2guwA1 VAL 366 HB -0.17 0.02 -0.13 -0.04 2.12 1.80 2guwA1 VAL 366 HG13 -0.16 0.04 -0.07 -0.04 0.97 0.74 2guwA1 VAL 366 HG23 -0.20 0.04 0.00 -0.04 0.95 0.75 2guwA1 LYS 367 H 0.03 0.13 -0.73 -0.55 8.42 7.29 2guwA1 LYS 367 HA 0.05 0.16 0.29 -0.75 4.32 4.07 2guwA1 LYS 367 HB2 0.04 0.18 0.02 -0.04 1.87 2.07 2guwA1 LYS 367 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.75 2guwA1 LYS 367 HG2 0.12 -0.10 0.02 -0.04 1.46 1.46 2guwA1 LYS 367 HG3 0.06 0.01 0.07 -0.04 1.46 1.56 2guwA1 LYS 367 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 2guwA1 LYS 367 HD3 0.07 0.05 0.07 -0.04 1.68 1.83 2guwA1 LYS 367 HE2 0.04 -0.01 0.03 -0.04 2.99 3.00 2guwA1 LYS 367 HE3 0.09 -0.02 0.01 -0.04 2.99 3.03 2guwA1 GLN 368 H 0.02 0.48 -0.63 -0.55 8.47 7.79 2guwA1 GLN 368 HA 0.01 0.05 0.53 -0.75 4.36 4.19 2guwA1 GLN 368 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 2guwA1 GLN 368 HB3 0.01 0.00 0.17 -0.04 2.02 2.16 2guwA1 GLN 368 HG2 0.01 0.01 -0.22 -0.04 2.40 2.15 2guwA1 GLN 368 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 2guwA1 GLN 368 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2guwA1 GLN 368 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2guwA1 ARG 369 H 0.02 0.13 0.06 -0.55 8.46 8.11 2guwA1 ARG 369 HA 0.01 0.15 0.74 -0.75 4.34 4.49 2guwA1 ARG 369 HB2 0.01 -0.03 0.19 -0.04 1.90 2.03 2guwA1 ARG 369 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 2guwA1 ARG 369 HG2 0.05 -0.02 0.05 -0.04 1.67 1.72 2guwA1 ARG 369 HG3 0.14 0.01 -0.10 -0.04 1.67 1.68 2guwA1 ARG 369 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 2guwA1 ARG 369 HD3 0.11 0.01 0.00 -0.04 3.22 3.30 2guwA1 LEU 370 H 0.03 0.44 -0.49 -0.55 8.37 7.80 2guwA1 LEU 370 HA 0.10 0.13 0.89 -0.75 4.35 4.72 2guwA1 LEU 370 HB2 0.06 -0.01 -0.12 -0.04 1.64 1.53 2guwA1 LEU 370 HB3 -0.00 0.05 -0.13 -0.04 1.64 1.51 2guwA1 LEU 370 HG 0.06 -0.02 -0.56 -0.04 1.64 1.08 2guwA1 LEU 370 HD13 0.07 0.01 -0.22 -0.04 0.93 0.75 2guwA1 LEU 370 HD23 -0.13 -0.03 -0.14 -0.04 0.89 0.55 2guwA1 ARG 371 H 0.04 0.56 0.25 -0.55 8.46 8.75 2guwA1 ARG 371 HA 0.01 0.23 0.98 -0.75 4.34 4.80 2guwA1 ARG 371 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.88 2guwA1 ARG 371 HB3 -0.04 0.01 -0.03 -0.04 1.80 1.70 2guwA1 ARG 371 HG2 -0.00 0.07 -0.26 -0.04 1.67 1.44 2guwA1 ARG 371 HG3 -0.02 -0.09 -0.06 -0.04 1.67 1.46 2guwA1 ARG 371 HD2 -0.00 0.06 0.06 -0.04 3.22 3.31 2guwA1 ARG 371 HD3 -0.01 0.07 -0.02 -0.04 3.22 3.22 2guwA1 THR 372 H -0.04 0.25 0.18 -0.55 8.28 8.12 2guwA1 THR 372 HA -0.11 0.29 1.11 -0.75 4.39 4.92 2guwA1 THR 372 HB -0.05 -0.02 0.13 -0.04 4.32 4.33 2guwA1 THR 372 HG23 -0.23 0.01 -0.15 -0.04 1.22 0.80 2guwA1 GLY 373 H -0.34 0.61 0.30 -0.55 8.43 8.45 2guwA1 GLY 373 HA2 -0.92 0.09 0.40 -0.51 4.01 3.07 2guwA1 GLY 373 HA3 -0.24 0.10 0.37 -0.51 4.01 3.73 2guwA1 THR 374 H 0.04 0.31 0.11 -0.55 8.28 8.19 2guwA1 THR 374 HA -0.02 0.14 0.73 -0.75 4.39 4.49 2guwA1 THR 374 HB -0.03 -0.08 -0.22 -0.04 4.32 3.95 2guwA1 THR 374 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 2guwA1 VAL 375 H -0.18 0.54 0.39 -0.55 8.24 8.43 2guwA1 VAL 375 HA -0.14 0.22 1.01 -0.75 4.13 4.46 2guwA1 VAL 375 HB -0.05 0.01 0.09 -0.04 2.12 2.13 2guwA1 VAL 375 HG13 -0.03 -0.05 -0.36 -0.04 0.97 0.48 2guwA1 VAL 375 HG23 -0.08 0.03 -0.22 -0.04 0.95 0.64 2guwA1 VAL 376 H -0.25 0.67 0.38 -0.55 8.24 8.48 2guwA1 VAL 376 HA -0.14 0.19 1.06 -0.75 4.13 4.49 2guwA1 VAL 376 HB -0.62 0.02 0.23 -0.04 2.12 1.72 2guwA1 VAL 376 HG13 -0.27 -0.01 -0.19 -0.04 0.97 0.47 2guwA1 VAL 376 HG23 -0.44 0.01 -0.06 -0.04 0.95 0.42 2guwA1 THR 377 H -0.08 0.54 0.28 -0.55 8.28 8.47 2guwA1 THR 377 HA -0.11 0.28 0.92 -0.75 4.39 4.73 2guwA1 THR 377 HB -0.09 0.02 0.06 -0.04 4.32 4.27 2guwA1 THR 377 HG23 -0.09 -0.04 -0.41 -0.04 1.22 0.63 2guwA1 THR 378 H -0.10 0.61 0.33 -0.55 8.28 8.57 2guwA1 THR 378 HA -0.10 0.30 0.76 -0.75 4.39 4.59 2guwA1 THR 378 HB -0.07 0.05 -0.15 -0.04 4.32 4.10 2guwA1 THR 378 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.02 2guwA1 ASP 379 H -0.02 0.41 0.22 -0.55 8.40 8.46 2guwA1 ASP 379 HA 0.01 0.13 0.88 -0.75 4.63 4.90 2guwA1 ASP 379 HB2 0.06 -0.01 0.26 -0.04 2.71 2.97 2guwA1 ASP 379 HB3 0.02 0.06 0.21 -0.04 2.70 2.95 2guwA1 ASP 380 H 0.09 0.08 -0.29 -0.55 8.40 7.72 2guwA1 ASP 380 HA 0.10 0.22 0.89 -0.75 4.63 5.08 2guwA1 ASP 380 HB2 0.12 0.09 -0.04 -0.04 2.71 2.84 2guwA1 ASP 380 HB3 0.17 -0.01 0.09 -0.04 2.70 2.91 2guwA1 ARG 381 H 0.10 0.27 -0.04 -0.55 8.46 8.23 2guwA1 ARG 381 HA 0.23 0.07 0.28 -0.75 4.34 4.17 2guwA1 ARG 381 HB2 0.08 0.04 0.07 -0.04 1.90 2.05 2guwA1 ARG 381 HB3 0.07 0.03 0.06 -0.04 1.80 1.92 2guwA1 ARG 381 HG2 0.06 0.02 -0.17 -0.04 1.67 1.55 2guwA1 ARG 381 HG3 0.15 -0.04 0.07 -0.04 1.67 1.81 2guwA1 ARG 381 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 2guwA1 ARG 381 HD3 0.08 -0.04 0.00 -0.04 3.22 3.23 2guwA1 ASN 382 H 0.09 0.12 -0.30 -0.55 8.53 7.89 2guwA1 ASN 382 HA -0.09 0.17 0.66 -0.75 4.76 4.75 2guwA1 ASN 382 HB2 0.01 0.04 0.08 -0.04 2.88 2.98 2guwA1 ASN 382 HB3 -0.05 -0.02 0.16 -0.04 2.79 2.83 2guwA1 ASN 382 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 2guwA1 ASN 382 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2guwA1 TRP 383 H 0.36 0.47 -0.60 -0.55 7.97 7.64 2guwA1 TRP 383 HA 0.04 0.06 0.27 -0.75 4.62 4.24 2guwA1 TRP 383 HB2 0.11 -0.02 -0.04 -0.04 3.23 3.24 2guwA1 TRP 383 HB3 0.09 0.12 0.05 -0.04 3.23 3.45 2guwA1 TRP 383 HD1 0.05 0.18 0.06 -0.04 7.22 7.47 2guwA1 TRP 383 HE1 0.03 0.00 -0.01 -0.04 10.20 10.18 2guwA1 TRP 383 HE3 0.12 -0.04 -0.31 -0.04 7.59 7.32 2guwA1 TRP 383 HZ2 0.03 -0.00 -0.07 -0.04 7.44 7.37 2guwA1 TRP 383 HZ3 0.20 0.03 -0.15 -0.04 7.13 7.17 2guwA1 TRP 383 HH2 0.05 0.02 -0.13 -0.04 7.19 7.09 2guwA1 GLU 384 H -1.09 0.15 -0.31 -0.55 8.60 6.80 2guwA1 GLU 384 HA -0.73 0.05 0.31 -0.75 4.29 3.16 2guwA1 GLU 384 HB2 -0.47 0.01 -0.03 -0.04 2.09 1.56 2guwA1 GLU 384 HB3 -0.47 0.06 0.01 -0.04 1.99 1.55 2guwA1 GLU 384 HG2 -0.71 0.06 0.00 -0.04 2.34 1.65 2guwA1 GLU 384 HG3 -2.23 -0.03 -0.02 -0.04 2.34 0.02 2guwA1 LEU 385 H -0.16 0.41 -0.39 -0.55 8.37 7.68 2guwA1 LEU 385 HA -0.08 0.06 0.41 -0.75 4.35 3.99 2guwA1 LEU 385 HB2 -0.03 0.10 0.03 -0.04 1.64 1.70 2guwA1 LEU 385 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.64 2guwA1 LEU 385 HG -0.08 -0.04 0.06 -0.04 1.64 1.54 2guwA1 LEU 385 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2guwA1 LEU 385 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.76 2guwA1 ARG 386 H 0.01 0.62 -0.49 -0.55 8.46 8.04 2guwA1 ARG 386 HA 0.00 0.18 0.88 -0.75 4.34 4.66 2guwA1 ARG 386 HB2 0.09 0.07 0.08 -0.04 1.90 2.10 2guwA1 ARG 386 HB3 0.03 -0.14 0.22 -0.04 1.80 1.87 2guwA1 ARG 386 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 2guwA1 ARG 386 HG3 0.02 0.02 -0.24 -0.04 1.67 1.43 2guwA1 ARG 386 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 2guwA1 ARG 386 HD3 0.06 -0.01 -0.04 -0.04 3.22 3.19 2guwA1 TYR 387 H 0.08 0.47 -0.15 -0.55 8.29 8.15 2guwA1 TYR 387 HA 0.05 0.01 0.28 -0.75 4.56 4.15 2guwA1 TYR 387 HB2 -0.09 0.05 0.11 -0.04 3.06 3.09 2guwA1 TYR 387 HB3 -0.06 0.00 0.09 -0.04 2.98 2.98 2guwA1 TYR 387 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.08 2guwA1 TYR 387 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 2guwA1 SER 388 H -0.05 0.15 -0.20 -0.55 8.46 7.81 2guwA1 SER 388 HA -0.37 0.05 0.32 -0.75 4.49 3.74 2guwA1 SER 388 HB2 -0.08 -0.02 0.02 -0.04 3.95 3.83 2guwA1 SER 388 HB3 -0.10 0.04 -0.00 -0.04 3.93 3.83 2guwA1 ALA 389 H -0.10 0.18 -0.28 -0.55 8.40 7.65 2guwA1 ALA 389 HA -0.10 0.07 0.51 -0.75 4.34 4.06 2guwA1 ALA 389 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 2guwA1 SER 390 H -0.14 0.45 0.02 -0.55 8.46 8.23 2guwA1 SER 390 HA -0.21 -0.01 0.36 -0.75 4.49 3.88 2guwA1 SER 390 HB2 -0.33 0.08 0.02 -0.04 3.95 3.67 2guwA1 SER 390 HB3 -1.11 -0.08 0.01 -0.04 3.93 2.71 2guwA1 ALA 391 H -0.49 0.61 -0.40 -0.55 8.40 7.57 2guwA1 ALA 391 HA -0.31 -0.02 0.30 -0.75 4.34 3.55 2guwA1 ALA 391 HB3 -0.57 0.04 0.03 -0.04 1.41 0.87 2guwA1 LEU 392 H -0.15 0.33 -0.09 -0.55 8.37 7.91 2guwA1 LEU 392 HA -0.02 0.05 0.40 -0.75 4.35 4.02 2guwA1 LEU 392 HB2 -0.05 0.03 0.13 -0.04 1.64 1.70 2guwA1 LEU 392 HB3 -0.05 0.06 0.11 -0.04 1.64 1.72 2guwA1 LEU 392 HG -0.00 -0.03 -0.21 -0.04 1.64 1.36 2guwA1 LEU 392 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 2guwA1 LEU 392 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2guwA1 ARG 393 H -0.03 0.25 -0.16 -0.55 8.46 7.97 2guwA1 ARG 393 HA 0.05 0.07 0.49 -0.75 4.34 4.19 2guwA1 ARG 393 HB2 0.07 0.07 0.11 -0.04 1.90 2.12 2guwA1 ARG 393 HB3 0.13 -0.03 -0.02 -0.04 1.80 1.84 2guwA1 ARG 393 HG2 0.04 0.02 0.01 -0.04 1.67 1.70 2guwA1 ARG 393 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 2guwA1 ARG 393 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 2guwA1 ARG 393 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 2guwA1 PHE 394 H 0.19 0.57 -0.16 -0.55 8.34 8.39 2guwA1 PHE 394 HA -0.03 -0.04 0.37 -0.75 4.62 4.16 2guwA1 PHE 394 HB2 0.07 0.17 0.09 -0.04 3.15 3.44 2guwA1 PHE 394 HB3 0.03 0.01 -0.07 -0.04 3.06 2.99 2guwA1 PHE 394 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.08 2guwA1 PHE 394 HE2 -0.46 -0.04 -0.11 -0.04 7.38 6.73 2guwA1 PHE 394 HZ -0.60 -0.06 -0.10 -0.04 7.32 6.51 2guwA1 ASN 395 H 0.14 0.52 -0.15 -0.55 8.53 8.49 2guwA1 ASN 395 HA 0.09 0.06 0.44 -0.75 4.76 4.60 2guwA1 ASN 395 HB2 0.04 0.08 0.17 -0.04 2.88 3.13 2guwA1 ASN 395 HB3 0.05 -0.03 0.02 -0.04 2.79 2.78 2guwA1 ASN 395 HD21 0.04 -0.06 -0.08 -0.04 7.03 6.89 2guwA1 ASN 395 HD22 0.02 -0.04 -0.08 -0.04 7.74 7.59 2guwA1 LEU 396 H 0.06 0.54 -0.03 -0.55 8.37 8.39 2guwA1 LEU 396 HA 0.03 0.05 0.44 -0.75 4.35 4.11 2guwA1 LEU 396 HB2 0.03 0.02 0.18 -0.04 1.64 1.83 2guwA1 LEU 396 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 2guwA1 LEU 396 HG 0.02 0.06 0.07 -0.04 1.64 1.75 2guwA1 LEU 396 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2guwA1 LEU 396 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 2guwA1 SER 397 H 0.05 0.48 -0.25 -0.55 8.46 8.19 2guwA1 SER 397 HA 0.01 0.12 0.54 -0.75 4.49 4.41 2guwA1 SER 397 HB2 -0.02 -0.09 0.05 -0.04 3.95 3.85 2guwA1 SER 397 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2guwA1 ARG 398 H 0.03 0.32 -0.79 -0.55 8.46 7.47 2guwA1 ARG 398 HA 0.03 0.06 0.30 -0.75 4.34 3.98 2guwA1 ARG 398 HB2 0.03 0.04 -0.19 -0.04 1.90 1.74 2guwA1 ARG 398 HB3 0.02 -0.07 0.17 -0.04 1.80 1.88 2guwA1 ARG 398 HG2 0.03 0.04 0.04 -0.04 1.67 1.74 2guwA1 ARG 398 HG3 0.02 0.11 -0.15 -0.04 1.67 1.60 2guwA1 ARG 398 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.14 2guwA1 ARG 398 HD3 0.02 -0.04 0.01 -0.04 3.22 3.18 2guwA1 ALA 399 H -0.02 0.29 -0.44 -0.55 8.40 7.68 2guwA1 ALA 399 HA -0.10 0.06 0.31 -0.75 4.34 3.86 2guwA1 ALA 399 HB3 -0.28 -0.04 -0.00 -0.04 1.41 1.05 2guwA1 VAL 400 H -0.11 0.52 0.32 -0.55 8.24 8.42 2guwA1 VAL 400 HA -0.05 0.17 0.78 -0.75 4.13 4.28 2guwA1 VAL 400 HB -0.09 0.01 -0.00 -0.04 2.12 2.00 2guwA1 VAL 400 HG13 -0.08 -0.03 -0.32 -0.04 0.97 0.50 2guwA1 VAL 400 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.83 2guwA1 ALA 401 H -0.17 0.26 0.23 -0.55 8.40 8.17 2guwA1 ALA 401 HA -0.11 0.18 0.61 -0.75 4.34 4.27 2guwA1 ALA 401 HB3 -0.08 0.01 -0.19 -0.04 1.41 1.11 2guwA1 ILE 402 H -0.15 0.54 0.28 -0.55 8.25 8.37 2guwA1 ILE 402 HA -0.30 0.23 1.01 -0.75 4.18 4.36 2guwA1 ILE 402 HB -0.71 0.03 -0.12 -0.04 1.89 1.05 2guwA1 ILE 402 HG12 -0.44 -0.04 -0.11 -0.04 1.49 0.86 2guwA1 ILE 402 HG13 -0.48 0.17 0.10 -0.04 1.21 0.95 2guwA1 ILE 402 HG23 -0.38 0.02 0.01 -0.04 0.93 0.54 2guwA1 ILE 402 HD13 -1.44 -0.02 -0.08 -0.04 0.88 -0.70 2guwA1 ASP 403 H -0.17 0.65 0.40 -0.55 8.40 8.74 2guwA1 ASP 403 HA -0.11 0.17 0.73 -0.75 4.63 4.67 2guwA1 ASP 403 HB2 -0.14 0.12 0.25 -0.04 2.71 2.91 2guwA1 ASP 403 HB3 -0.09 0.06 -0.17 -0.04 2.70 2.46 2guwA1 MET 404 H -0.11 0.19 0.20 -0.55 8.47 8.20 2guwA1 MET 404 HA -0.07 0.25 1.20 -0.75 4.52 5.14 2guwA1 MET 404 HB2 -0.05 -0.01 0.13 -0.04 2.15 2.18 2guwA1 MET 404 HB3 -0.03 -0.05 0.28 -0.04 2.03 2.19 2guwA1 MET 404 HG2 0.00 0.35 -0.02 -0.04 2.63 2.92 2guwA1 MET 404 HG3 -0.00 -0.09 -0.30 -0.04 2.56 2.12 2guwA1 MET 404 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.02 2guwA1 GLU 405 H -0.09 -0.10 0.03 -0.55 8.60 7.90 2guwA1 GLU 405 HA -0.11 0.22 0.69 -0.75 4.29 4.33 2guwA1 GLU 405 HB2 -0.10 -0.02 -0.09 -0.04 2.09 1.84 2guwA1 GLU 405 HB3 -0.16 0.09 -0.06 -0.04 1.99 1.82 2guwA1 GLU 405 HG2 -0.11 0.23 -0.15 -0.04 2.34 2.26 2guwA1 GLU 405 HG3 -0.10 0.21 -0.33 -0.04 2.34 2.08 2guwA1 SER 406 H -0.05 -0.05 0.02 -0.55 8.46 7.83 2guwA1 SER 406 HA -0.01 0.16 0.24 -0.75 4.49 4.12 2guwA1 SER 406 HB2 0.06 -0.12 -0.01 -0.04 3.95 3.84 2guwA1 SER 406 HB3 0.31 0.14 -0.16 -0.04 3.93 4.17 2guwA1 ALA 407 H -0.09 0.04 -0.18 -0.55 8.40 7.62 2guwA1 ALA 407 HA -0.92 0.16 0.30 -0.75 4.34 3.12 2guwA1 ALA 407 HB3 -0.12 0.02 -0.07 -0.04 1.41 1.19 2guwA1 THR 408 H -0.17 -0.00 -0.44 -0.55 8.28 7.12 2guwA1 THR 408 HA -0.16 0.04 0.21 -0.75 4.39 3.72 2guwA1 THR 408 HB -0.17 0.14 -0.03 -0.04 4.32 4.22 2guwA1 THR 408 HG23 -0.12 0.08 -0.12 -0.04 1.22 1.01 2guwA1 ILE 409 H -0.19 0.45 -0.19 -0.55 8.25 7.77 2guwA1 ILE 409 HA -0.22 0.10 0.30 -0.75 4.18 3.61 2guwA1 ILE 409 HB -0.07 0.02 -0.00 -0.04 1.89 1.81 2guwA1 ILE 409 HG12 -0.24 0.10 -0.10 -0.04 1.49 1.21 2guwA1 ILE 409 HG13 -0.23 -0.08 -0.15 -0.04 1.21 0.71 2guwA1 ILE 409 HG23 -0.05 0.01 -0.23 -0.04 0.93 0.62 2guwA1 ILE 409 HD13 -0.73 0.02 -0.10 -0.04 0.88 0.03 2guwA1 ALA 410 H -0.27 0.50 -0.18 -0.55 8.40 7.90 2guwA1 ALA 410 HA -0.39 0.06 0.32 -0.75 4.34 3.58 2guwA1 ALA 410 HB3 -0.66 -0.00 -0.03 -0.04 1.41 0.68 2guwA1 ALA 411 H -0.31 0.64 -0.10 -0.55 8.40 8.08 2guwA1 ALA 411 HA -0.22 0.07 0.36 -0.75 4.34 3.79 2guwA1 ALA 411 HB3 -0.17 -0.00 0.00 -0.04 1.41 1.20 2guwA1 GLN 412 H -0.04 0.46 -0.27 -0.55 8.47 8.08 2guwA1 GLN 412 HA -0.07 0.02 0.40 -0.75 4.36 3.96 2guwA1 GLN 412 HB2 0.18 0.09 0.09 -0.04 2.15 2.47 2guwA1 GLN 412 HB3 0.51 0.01 -0.09 -0.04 2.02 2.41 2guwA1 GLN 412 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.37 2guwA1 GLN 412 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.30 2guwA1 GLN 412 HE21 0.25 -0.02 -0.06 -0.04 6.97 7.10 2guwA1 GLN 412 HE22 0.12 0.12 0.02 -0.04 7.69 7.91 2guwA1 GLY 413 H 0.31 0.51 -0.22 -0.55 8.43 8.49 2guwA1 GLY 413 HA2 0.14 0.02 0.29 -0.51 4.01 3.95 2guwA1 GLY 413 HA3 0.34 0.07 0.24 -0.51 4.01 4.15 2guwA1 TYR 414 H -0.11 0.45 -0.31 -0.55 8.29 7.77 2guwA1 TYR 414 HA 0.17 -0.01 0.36 -0.75 4.56 4.33 2guwA1 TYR 414 HB2 -0.18 -0.03 0.05 -0.04 3.06 2.86 2guwA1 TYR 414 HB3 -0.18 0.07 0.18 -0.04 2.98 3.01 2guwA1 TYR 414 HD2 0.03 0.01 -0.09 -0.04 7.15 7.06 2guwA1 TYR 414 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73 2guwA1 ARG 415 H -0.02 0.64 -0.07 -0.55 8.46 8.45 2guwA1 ARG 415 HA -0.20 -0.01 0.35 -0.75 4.34 3.73 2guwA1 ARG 415 HB2 -0.71 0.03 0.15 -0.04 1.90 1.33 2guwA1 ARG 415 HB3 -0.60 -0.05 -0.01 -0.04 1.80 1.09 2guwA1 ARG 415 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.59 2guwA1 ARG 415 HG3 -0.12 0.07 -0.06 -0.04 1.67 1.52 2guwA1 ARG 415 HD2 -0.14 0.03 -0.03 -0.04 3.22 3.05 2guwA1 ARG 415 HD3 -0.09 -0.05 -0.14 -0.04 3.22 2.90 2guwA1 PHE 416 H -0.15 0.59 -0.21 -0.55 8.34 8.02 2guwA1 PHE 416 HA -0.04 0.11 0.60 -0.75 4.62 4.53 2guwA1 PHE 416 HB2 0.03 0.04 -0.04 -0.04 3.15 3.14 2guwA1 PHE 416 HB3 0.07 0.02 0.08 -0.04 3.06 3.18 2guwA1 PHE 416 HD2 0.14 0.04 -0.14 -0.04 7.28 7.28 2guwA1 PHE 416 HE2 0.13 -0.10 -0.17 -0.04 7.38 7.21 2guwA1 PHE 416 HZ 0.07 -0.09 -0.05 -0.04 7.32 7.20 2guwA1 ARG 417 H -0.06 0.33 -0.62 -0.55 8.46 7.55 2guwA1 ARG 417 HA -0.06 -0.04 0.26 -0.75 4.34 3.75 2guwA1 ARG 417 HB2 -0.01 0.16 -0.08 -0.04 1.90 1.93 2guwA1 ARG 417 HB3 -0.06 -0.09 0.16 -0.04 1.80 1.77 2guwA1 ARG 417 HG2 -0.09 -0.08 -0.02 -0.04 1.67 1.44 2guwA1 ARG 417 HG3 -0.12 0.01 0.01 -0.04 1.67 1.52 2guwA1 ARG 417 HD2 -0.01 0.10 -0.20 -0.04 3.22 3.07 2guwA1 ARG 417 HD3 0.06 0.01 -0.19 -0.04 3.22 3.06 2guwA1 VAL 418 H -0.04 0.82 -0.10 -0.55 8.24 8.37 2guwA1 VAL 418 HA -0.23 0.34 0.90 -0.75 4.13 4.38 2guwA1 VAL 418 HB -0.78 -0.17 0.00 -0.04 2.12 1.13 2guwA1 VAL 418 HG13 -1.06 0.05 -0.33 -0.04 0.97 -0.41 2guwA1 VAL 418 HG23 -0.35 0.07 -0.23 -0.04 0.95 0.40 2guwA1 PRO 419 HA -0.21 -0.09 0.37 -0.51 4.44 4.01 2guwA1 PRO 419 HB2 -0.10 0.08 0.18 -0.04 2.28 2.39 2guwA1 PRO 419 HB3 -0.11 -0.16 0.10 -0.04 2.02 1.81 2guwA1 PRO 419 HG2 -0.09 0.18 0.14 -0.04 2.03 2.22 2guwA1 PRO 419 HG3 -0.10 -0.09 0.06 -0.04 2.03 1.86 2guwA1 PRO 419 HD2 -0.19 0.25 -0.01 -0.04 3.68 3.68 2guwA1 PRO 419 HD3 -0.13 0.25 0.02 -0.04 3.65 3.75 2guwA1 TYR 420 H -0.57 0.11 0.23 -0.55 8.29 7.51 2guwA1 TYR 420 HA 0.19 0.35 0.93 -0.75 4.56 5.28 2guwA1 TYR 420 HB2 0.34 -0.15 -0.00 -0.04 3.06 3.22 2guwA1 TYR 420 HB3 0.25 0.19 -0.11 -0.04 2.98 3.27 2guwA1 TYR 420 HD2 0.13 0.15 -0.28 -0.04 7.15 7.11 2guwA1 TYR 420 HE2 0.18 0.06 -0.14 -0.04 6.85 6.91 2guwA1 GLY 421 H 0.41 0.44 0.32 -0.55 8.43 9.06 2guwA1 GLY 421 HA2 0.30 0.07 0.56 -0.51 4.01 4.43 2guwA1 GLY 421 HA3 0.18 0.06 0.26 -0.51 4.01 4.00 2guwA1 THR 422 H 0.22 0.27 0.19 -0.55 8.28 8.41 2guwA1 THR 422 HA 0.18 0.21 1.09 -0.75 4.39 5.11 2guwA1 THR 422 HB 0.17 -0.01 0.09 -0.04 4.32 4.52 2guwA1 THR 422 HG23 0.35 0.02 -0.26 -0.04 1.22 1.29 2guwA1 LEU 423 H 0.15 0.70 0.26 -0.55 8.37 8.92 2guwA1 LEU 423 HA 0.14 0.26 1.00 -0.75 4.35 5.00 2guwA1 LEU 423 HB2 0.11 -0.03 -0.07 -0.04 1.64 1.61 2guwA1 LEU 423 HB3 0.17 -0.03 0.19 -0.04 1.64 1.93 2guwA1 LEU 423 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 2guwA1 LEU 423 HD13 0.25 0.02 -0.15 -0.04 0.93 1.00 2guwA1 LEU 423 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 2guwA1 LEU 424 H 0.15 0.54 0.24 -0.55 8.37 8.75 2guwA1 LEU 424 HA 0.25 0.26 0.95 -0.75 4.35 5.05 2guwA1 LEU 424 HB2 0.05 -0.01 -0.10 -0.04 1.64 1.54 2guwA1 LEU 424 HB3 0.04 -0.05 -0.24 -0.04 1.64 1.34 2guwA1 LEU 424 HG 0.09 0.06 -0.22 -0.04 1.64 1.53 2guwA1 LEU 424 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.64 2guwA1 LEU 424 HD23 0.07 -0.00 -0.27 -0.04 0.89 0.65 2guwA1 CYS 425 H 0.09 0.43 0.40 -0.55 8.50 8.87 2guwA1 CYS 425 HA -0.18 0.40 1.06 -0.75 4.58 5.11 2guwA1 CYS 425 HB2 -0.99 0.04 -0.02 -0.04 2.97 1.95 2guwA1 CYS 425 HB3 0.18 -0.16 0.15 -0.04 2.97 3.10 2guwA1 VAL 426 H -0.14 0.75 0.13 -0.55 8.24 8.43 2guwA1 VAL 426 HA -0.09 0.05 0.46 -0.75 4.13 3.80 2guwA1 VAL 426 HB -0.09 0.06 0.24 -0.04 2.12 2.28 2guwA1 VAL 426 HG13 -0.06 -0.04 -0.15 -0.04 0.97 0.68 2guwA1 VAL 426 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.72 2guwA1 SER 427 H -0.17 0.60 0.55 -0.55 8.46 8.89 2guwA1 SER 427 HA -0.32 0.15 1.05 -0.75 4.49 4.61 2guwA1 SER 427 HB2 -0.84 -0.10 0.26 -0.04 3.95 3.23 2guwA1 SER 427 HB3 -1.94 0.02 0.06 -0.04 3.93 2.03 2guwA1 ASP 428 H -0.09 0.15 0.15 -0.55 8.40 8.07 2guwA1 ASP 428 HA -0.06 0.19 0.54 -0.75 4.63 4.55 2guwA1 ASP 428 HB2 -0.06 0.40 0.06 -0.04 2.71 3.08 2guwA1 ASP 428 HB3 -0.01 -0.14 -0.09 -0.04 2.70 2.43 2guwA1 LYS 429 H -0.01 0.27 -0.00 -0.55 8.42 8.13 2guwA1 LYS 429 HA 0.08 0.32 0.86 -0.75 4.32 4.83 2guwA1 LYS 429 HB2 0.02 0.11 0.04 -0.04 1.87 1.99 2guwA1 LYS 429 HB3 0.12 0.00 -0.01 -0.04 1.79 1.87 2guwA1 LYS 429 HG2 0.01 0.04 -0.12 -0.04 1.46 1.35 2guwA1 LYS 429 HG3 -0.02 -0.21 -0.62 -0.04 1.46 0.57 2guwA1 LYS 429 HD2 -0.05 -0.06 -0.29 -0.04 1.69 1.25 2guwA1 LYS 429 HD3 -0.05 -0.06 -0.09 -0.04 1.68 1.44 2guwA1 LYS 429 HE2 -0.12 0.22 0.04 -0.04 2.99 3.09 2guwA1 LYS 429 HE3 -0.05 -0.12 -0.07 -0.04 2.99 2.71 2guwA1 PRO 430 HA -0.07 0.01 0.34 -0.51 4.44 4.21 2guwA1 PRO 430 HB2 0.28 0.06 -0.04 -0.04 2.28 2.54 2guwA1 PRO 430 HB3 -0.20 -0.03 0.02 -0.04 2.02 1.77 2guwA1 PRO 430 HG2 0.54 0.03 -0.04 -0.04 2.03 2.52 2guwA1 PRO 430 HG3 0.12 -0.02 -0.02 -0.04 2.03 2.08 2guwA1 PRO 430 HD2 0.18 0.39 -0.00 -0.04 3.68 4.20 2guwA1 PRO 430 HD3 0.10 0.06 -0.48 -0.04 3.65 3.28 2guwA1 LEU 431 H -0.01 0.21 -0.25 -0.55 8.37 7.78 2guwA1 LEU 431 HA -0.30 0.16 0.83 -0.75 4.35 4.28 2guwA1 LEU 431 HB2 -0.34 0.10 -0.03 -0.04 1.64 1.33 2guwA1 LEU 431 HB3 -0.45 0.01 0.14 -0.04 1.64 1.31 2guwA1 LEU 431 HG -0.46 0.01 -0.03 -0.04 1.64 1.12 2guwA1 LEU 431 HD13 -0.51 -0.05 -0.23 -0.04 0.93 0.11 2guwA1 LEU 431 HD23 0.25 0.01 -0.07 -0.04 0.89 1.03 2guwA1 HIS 432 H -0.04 0.50 -0.33 -0.55 8.41 8.00 2guwA1 HIS 432 HA -0.03 0.14 0.76 -0.75 4.63 4.73 2guwA1 HIS 432 HB2 -0.03 0.09 -0.07 -0.04 3.26 3.22 2guwA1 HIS 432 HB3 -0.02 -0.03 0.10 -0.04 3.20 3.20 2guwA1 HIS 432 HD2 0.00 -0.01 -0.43 -0.04 6.97 6.48 2guwA1 HIS 432 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.58 2guwA1 GLY 433 H -0.05 0.09 -0.07 -0.55 8.43 7.86 2guwA1 GLY 433 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 2guwA1 GLY 433 HA3 -0.02 0.08 0.50 -0.51 4.01 4.05 2guwA1 GLU 434 H -0.03 0.11 0.16 -0.55 8.60 8.29 2guwA1 GLU 434 HA -0.06 0.01 0.30 -0.75 4.29 3.79 2guwA1 GLU 434 HB2 -0.03 0.07 -0.21 -0.04 2.09 1.88 2guwA1 GLU 434 HB3 -0.02 0.19 -0.00 -0.04 1.99 2.11 2guwA1 GLU 434 HG2 -0.09 -0.09 0.11 -0.04 2.34 2.23 2guwA1 GLU 434 HG3 -0.11 -0.03 0.06 -0.04 2.34 2.22 2guwA1 ILE 435 H -0.04 -0.03 -0.32 -0.55 8.25 7.31 2guwA1 ILE 435 HA -0.04 -0.02 0.36 -0.75 4.18 3.73 2guwA1 LYS 436 H -0.04 0.14 0.16 -0.55 8.42 8.12 2guwA1 LYS 436 HA -0.03 -0.03 0.37 -0.75 4.32 3.88 2guwA1 LYS 436 HB2 -0.02 -0.06 -0.07 -0.04 1.87 1.68 2guwA1 LYS 436 HB3 -0.03 0.08 0.23 -0.04 1.79 2.03 2guwA1 LYS 436 HG2 -0.05 -0.04 -0.18 -0.04 1.46 1.15 2guwA1 LYS 436 HG3 -0.05 0.15 -1.04 -0.04 1.46 0.48 2guwA1 LYS 436 HD2 -0.06 0.04 0.03 -0.04 1.69 1.65 2guwA1 LYS 436 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.49 2guwA1 LYS 436 HE2 -0.11 0.01 -0.13 -0.04 2.99 2.73 2guwA1 LYS 436 HE3 -0.11 -0.04 -0.03 -0.04 2.99 2.76 2guwA1 LEU 437 H -0.04 0.13 0.14 -0.55 8.37 8.06 2guwA1 LEU 437 HA -0.10 0.38 0.95 -0.75 4.35 4.83 2guwA1 PRO 438 HA -0.02 -0.11 0.48 -0.51 4.44 4.27 2guwA1 PRO 438 HB2 -0.74 0.05 0.18 -0.04 2.28 1.73 2guwA1 PRO 438 HB3 -0.84 -0.01 0.10 -0.04 2.02 1.23 2guwA1 PRO 438 HG2 -1.19 0.01 0.12 -0.04 2.03 0.92 2guwA1 PRO 438 HG3 -0.80 0.07 0.14 -0.04 2.03 1.41 2guwA1 PRO 438 HD2 -0.25 0.10 0.19 -0.04 3.68 3.67 2guwA1 PRO 438 HD3 -0.25 0.25 0.26 -0.04 3.65 3.86 2guwA1 GLY 439 H 0.11 -0.04 0.28 -0.55 8.43 8.24 2guwA1 GLY 439 HA2 0.15 -0.02 0.38 -0.51 4.01 4.01 2guwA1 GLY 439 HA3 0.08 0.27 0.93 -0.51 4.01 4.78 2guwA1 GLN 440 H 0.04 0.17 0.16 -0.55 8.47 8.30 2guwA1 GLN 440 HA 0.02 0.28 0.93 -0.75 4.36 4.84 2guwA1 GLN 440 HB2 0.01 0.09 0.12 -0.04 2.15 2.33 2guwA1 GLN 440 HB3 0.01 0.03 0.21 -0.04 2.02 2.23 2guwA1 GLN 440 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 2guwA1 GLN 440 HG3 0.00 0.05 0.01 -0.04 2.39 2.41 2guwA1 GLN 440 HE21 0.01 0.02 -0.18 -0.04 6.97 6.78 2guwA1 GLN 440 HE22 0.01 0.06 -0.15 -0.04 7.69 7.56 2guwA1 ALA 441 H 0.07 -0.01 -0.18 -0.55 8.40 7.72 2guwA1 ALA 441 HA 0.06 -0.01 0.24 -0.75 4.34 3.88 2guwA1 ALA 441 HB3 0.04 0.11 0.09 -0.04 1.41 1.61 2guwA1 ASN 442 H 0.12 -0.01 -0.05 -0.55 8.53 8.04 2guwA1 ASN 442 HA 0.16 0.27 0.65 -0.75 4.76 5.09 2guwA1 ASN 442 HB2 0.17 -0.07 0.12 -0.04 2.88 3.06 2guwA1 ASN 442 HB3 0.21 -0.22 0.16 -0.04 2.79 2.89 2guwA1 ASN 442 HD21 -0.03 0.15 -0.11 -0.04 7.03 7.00 2guwA1 ASN 442 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2guwA1 ARG 443 H 0.21 0.46 0.07 -0.55 8.46 8.65 2guwA1 ARG 443 HA 0.03 -0.01 0.27 -0.75 4.34 3.88 2guwA1 ARG 443 HB2 0.01 0.06 0.10 -0.04 1.90 2.03 2guwA1 ARG 443 HB3 -0.06 0.04 0.06 -0.04 1.80 1.80 2guwA1 ARG 443 HG2 -0.22 0.04 -0.06 -0.04 1.67 1.39 2guwA1 ARG 443 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.59 2guwA1 ARG 443 HD2 -0.09 0.00 0.01 -0.04 3.22 3.10 2guwA1 ARG 443 HD3 -0.27 0.02 -0.03 -0.04 3.22 2.90 2guwA1 PHE 444 H 0.70 -0.01 -0.61 -0.55 8.34 7.87 2guwA1 PHE 444 HA 0.00 0.20 0.45 -0.75 4.62 4.52 2guwA1 PHE 444 HB2 0.03 -0.08 -0.06 -0.04 3.15 3.00 2guwA1 PHE 444 HB3 0.01 0.22 -0.06 -0.04 3.06 3.19 2guwA1 PHE 444 HD2 0.01 -0.07 -0.01 -0.04 7.28 7.16 2guwA1 PHE 444 HE2 -0.00 0.02 0.00 -0.04 7.38 7.36 2guwA1 PHE 444 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 2guwA1 TYR 445 H 0.30 0.11 -0.09 -0.55 8.29 8.05 2guwA1 TYR 445 HA 0.03 0.25 0.55 -0.75 4.56 4.64 2guwA1 TYR 445 HB2 0.02 0.07 0.08 -0.04 3.06 3.19 2guwA1 TYR 445 HB3 0.05 -0.10 0.14 -0.04 2.98 3.03 2guwA1 TYR 445 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.06 2guwA1 TYR 445 HE2 -0.15 -0.01 -0.03 -0.04 6.85 6.61 2guwA1 GLU 446 H 0.10 0.61 0.08 -0.55 8.60 8.84 2guwA1 GLU 446 HA -0.19 0.01 0.44 -0.75 4.29 3.80 2guwA1 GLU 446 HB2 0.01 0.06 -0.05 -0.04 2.09 2.07 2guwA1 GLU 446 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2guwA1 GLU 446 HG2 0.14 0.05 0.01 -0.04 2.34 2.49 2guwA1 GLU 446 HG3 0.08 -0.01 -0.08 -0.04 2.34 2.29 2guwA1 GLY 447 H -0.02 0.32 -0.42 -0.55 8.43 7.76 2guwA1 GLY 447 HA2 -0.07 -0.02 0.40 -0.51 4.01 3.81 2guwA1 GLY 447 HA3 -0.07 0.23 0.39 -0.51 4.01 4.04 2guwA1 ALA 448 H -0.13 0.14 -1.27 -0.55 8.40 6.60 2guwA1 ALA 448 HA -0.02 0.07 0.59 -0.75 4.34 4.23 2guwA1 ALA 448 HB3 -0.01 0.07 0.04 -0.04 1.41 1.46 2guwA1 ILE 449 H -0.17 0.43 0.17 -0.55 8.25 8.13 2guwA1 ILE 449 HA -0.15 0.13 0.54 -0.75 4.18 3.95 2guwA1 ILE 449 HB -0.29 0.04 0.16 -0.04 1.89 1.76 2guwA1 ILE 449 HG12 -0.31 0.12 0.30 -0.04 1.49 1.56 2guwA1 ILE 449 HG13 -0.15 -0.12 0.05 -0.04 1.21 0.95 2guwA1 ILE 449 HG23 -1.13 -0.02 -0.14 -0.04 0.93 -0.40 2guwA1 ILE 449 HD13 -0.59 -0.01 -0.10 -0.04 0.88 0.13 2guwA1 SER 450 H -0.14 0.17 -0.00 -0.55 8.46 7.94 2guwA1 SER 450 HA -0.17 0.06 0.37 -0.75 4.49 4.00 2guwA1 SER 450 HB2 -0.09 -0.00 0.10 -0.04 3.95 3.92 2guwA1 SER 450 HB3 -0.07 0.09 -0.02 -0.04 3.93 3.89 2guwA1 GLU 451 H -0.03 0.07 -0.36 -0.55 8.60 7.73 2guwA1 GLU 451 HA -0.01 0.06 0.25 -0.75 4.29 3.83 2guwA1 GLU 451 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 2guwA1 GLU 451 HB3 0.15 0.17 0.05 -0.04 1.99 2.32 2guwA1 GLU 451 HG2 0.07 -0.05 -0.13 -0.04 2.34 2.19 2guwA1 GLU 451 HG3 0.04 0.06 -0.03 -0.04 2.34 2.37 2guwA1 HIS 452 H 0.20 0.45 -0.24 -0.55 8.41 8.27 2guwA1 HIS 452 HA 0.15 0.04 0.40 -0.75 4.63 4.47 2guwA1 HIS 452 HB2 0.30 0.20 0.18 -0.04 3.26 3.90 2guwA1 HIS 452 HB3 0.24 -0.03 0.16 -0.04 3.20 3.54 2guwA1 HIS 452 HD2 0.21 -0.01 -0.01 -0.04 6.97 7.12 2guwA1 HIS 452 HE1 0.20 0.15 0.00 -0.04 7.75 8.05 2guwA1 LEU 453 H -0.03 0.70 -0.04 -0.55 8.37 8.46 2guwA1 LEU 453 HA -0.03 -0.02 0.40 -0.75 4.35 3.95 2guwA1 LEU 453 HB2 -0.15 -0.08 0.11 -0.04 1.64 1.48 2guwA1 LEU 453 HB3 -0.17 0.11 0.13 -0.04 1.64 1.68 2guwA1 LEU 453 HG -0.18 0.02 -0.18 -0.04 1.64 1.26 2guwA1 LEU 453 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 2guwA1 LEU 453 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2guwA1 GLN 454 H -0.10 0.67 -0.17 -0.55 8.47 8.33 2guwA1 GLN 454 HA -0.26 -0.01 0.38 -0.75 4.36 3.72 2guwA1 GLN 454 HB2 -0.08 0.16 0.14 -0.04 2.15 2.34 2guwA1 GLN 454 HB3 -0.09 -0.01 -0.06 -0.04 2.02 1.82 2guwA1 GLN 454 HG2 -0.16 -0.01 -0.07 -0.04 2.40 2.12 2guwA1 GLN 454 HG3 -0.08 -0.00 -0.07 -0.04 2.39 2.20 2guwA1 GLN 454 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 2guwA1 GLN 454 HE22 -0.04 0.04 -0.04 -0.04 7.69 7.61 2guwA1 ILE 455 H -0.06 0.63 -0.11 -0.55 8.25 8.16 2guwA1 ILE 455 HA -0.08 -0.01 0.26 -0.75 4.18 3.60 2guwA1 ILE 455 HB -0.05 0.17 0.14 -0.04 1.89 2.11 2guwA1 ILE 455 HG12 -0.16 0.00 -0.07 -0.04 1.49 1.22 2guwA1 ILE 455 HG13 -0.09 0.31 0.12 -0.04 1.21 1.50 2guwA1 ILE 455 HG23 -0.12 -0.04 -0.20 -0.04 0.93 0.52 2guwA1 ILE 455 HD13 -0.55 -0.04 -0.06 -0.04 0.88 0.19 2guwA1 GLY 456 H -0.07 0.45 -0.27 -0.55 8.43 7.99 2guwA1 GLY 456 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 2guwA1 GLY 456 HA3 -0.06 0.01 0.26 -0.51 4.01 3.72 2guwA1 ILE 457 H -0.13 0.50 -0.17 -0.55 8.25 7.90 2guwA1 ILE 457 HA -0.04 0.02 0.42 -0.75 4.18 3.83 2guwA1 ILE 457 HB -0.28 0.06 0.15 -0.04 1.89 1.77 2guwA1 ILE 457 HG12 -0.16 -0.03 -0.04 -0.04 1.49 1.22 2guwA1 ILE 457 HG13 -0.22 0.13 0.04 -0.04 1.21 1.12 2guwA1 ILE 457 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.66 2guwA1 ILE 457 HD13 -1.11 -0.03 -0.09 -0.04 0.88 -0.40 2guwA1 ARG 458 H -0.07 0.84 0.05 -0.55 8.46 8.73 2guwA1 ARG 458 HA -0.00 -0.01 0.35 -0.75 4.34 3.92 2guwA1 ARG 458 HB2 -0.04 0.08 0.14 -0.04 1.90 2.05 2guwA1 ARG 458 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 2guwA1 ARG 458 HG2 -0.05 0.12 -0.05 -0.04 1.67 1.64 2guwA1 ARG 458 HG3 -0.03 -0.02 -0.04 -0.04 1.67 1.54 2guwA1 ARG 458 HD2 0.01 -0.02 0.00 -0.04 3.22 3.18 2guwA1 ARG 458 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2guwA1 ALA 459 H -0.01 0.65 -0.25 -0.55 8.40 8.24 2guwA1 ALA 459 HA 0.02 -0.01 0.32 -0.75 4.34 3.91 2guwA1 ALA 459 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 2guwA1 ILE 460 H 0.02 0.48 -0.13 -0.55 8.25 8.08 2guwA1 ILE 460 HA 0.09 -0.01 0.34 -0.75 4.18 3.85 2guwA1 ILE 460 HB 0.03 0.10 0.09 -0.04 1.89 2.06 2guwA1 ILE 460 HG12 0.14 -0.06 -0.08 -0.04 1.49 1.44 2guwA1 ILE 460 HG13 0.05 0.19 -0.00 -0.04 1.21 1.42 2guwA1 ILE 460 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.72 2guwA1 ILE 460 HD13 0.16 -0.02 -0.22 -0.04 0.88 0.75 2guwA1 ASP 461 H 0.00 0.54 -0.33 -0.55 8.40 8.06 2guwA1 ASP 461 HA -0.06 0.02 0.43 -0.75 4.63 4.27 2guwA1 ASP 461 HB2 0.01 0.25 0.26 -0.04 2.71 3.19 2guwA1 ASP 461 HB3 0.01 -0.09 0.00 -0.04 2.70 2.58 2guwA1 LEU 462 H 0.01 0.63 0.07 -0.55 8.37 8.54 2guwA1 LEU 462 HA 0.01 -0.03 0.37 -0.75 4.35 3.95 2guwA1 LEU 462 HB2 0.02 0.11 0.19 -0.04 1.64 1.93 2guwA1 LEU 462 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 2guwA1 LEU 462 HG 0.02 -0.04 0.01 -0.04 1.64 1.58 2guwA1 LEU 462 HD13 0.01 0.04 -0.02 -0.04 0.93 0.92 2guwA1 LEU 462 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2guwA1 LEU 463 H 0.04 0.59 -0.24 -0.55 8.37 8.21 2guwA1 LEU 463 HA 0.07 -0.00 0.42 -0.75 4.35 4.08 2guwA1 LEU 463 HB2 0.12 0.12 0.07 -0.04 1.64 1.91 2guwA1 LEU 463 HB3 0.24 0.07 -0.11 -0.04 1.64 1.80 2guwA1 LEU 463 HG 0.09 0.03 -0.07 -0.04 1.64 1.64 2guwA1 LEU 463 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.72 2guwA1 LEU 463 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.76 2guwA1 ARG 464 H -0.07 0.57 -0.12 -0.55 8.46 8.28 2guwA1 ARG 464 HA 0.14 0.06 0.45 -0.75 4.34 4.23 2guwA1 ARG 464 HB2 -0.69 0.10 0.15 -0.04 1.90 1.42 2guwA1 ARG 464 HB3 -0.18 -0.00 0.09 -0.04 1.80 1.67 2guwA1 ARG 464 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2guwA1 ARG 464 HG3 -0.31 -0.01 0.06 -0.04 1.67 1.38 2guwA1 ARG 464 HD2 -0.12 -0.07 -0.02 -0.04 3.22 2.96 2guwA1 ARG 464 HD3 -0.06 -0.07 0.03 -0.04 3.22 3.08 2guwA1 ALA 465 H -0.01 0.55 -0.21 -0.55 8.40 8.19 2guwA1 ALA 465 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 2guwA1 ALA 465 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2guwA1 GLU 466 H 0.05 0.34 -0.70 -0.55 8.60 7.73 2guwA1 GLU 466 HA 0.03 0.08 0.55 -0.75 4.29 4.19 2guwA1 GLU 466 HB2 0.05 0.18 0.10 -0.04 2.09 2.38 2guwA1 GLU 466 HB3 0.04 -0.07 0.06 -0.04 1.99 1.97 2guwA1 GLU 466 HG2 0.03 0.07 -0.09 -0.04 2.34 2.31 2guwA1 GLU 466 HG3 0.03 -0.09 -0.01 -0.04 2.34 2.23