============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 1 0.840 -11.835 9.325 24.217 -99.200 -91.000 PHE 3 1.000 -9.611 13.623 19.494 -99.200 -91.000 HIS 13 0.900 10.280 28.289 13.911 -99.200 -91.000 PHE 18 1.000 13.489 20.504 19.397 -99.200 -91.000 PHE 22 1.000 -5.168 23.644 23.355 -99.200 -91.000 TRP 24 1.040 -4.966 21.983 30.175 -99.200 -91.000 TRP6 24 1.020 -4.263 19.850 30.969 -99.200 -91.000 HIS 25 0.900 -2.063 26.324 36.174 -99.200 -91.000 PHE 30 1.000 -2.108 26.161 19.741 -99.200 -91.000 TYR 41 0.840 0.219 29.784 16.825 -99.200 -91.000 HIS 44 0.900 -11.116 32.789 18.182 -99.200 -91.000 TYR 55 0.840 11.174 36.223 25.423 -99.200 -91.000 PHE 64 1.000 13.296 30.269 24.755 -99.200 -91.000 TYR 65 0.840 16.459 22.060 23.883 -99.200 -91.000 TRP 69 1.040 0.366 27.459 29.328 -99.200 -91.000 TRP6 69 1.020 -0.059 29.703 28.655 -99.200 -91.000 TYR 71 0.840 -4.249 30.210 38.171 -99.200 -91.000 HIS 77 0.900 -3.508 39.599 35.074 -99.200 -91.000 HIS 102 0.900 17.497 36.397 34.102 -99.200 -91.000 TYR 103 0.840 13.383 32.137 38.807 -99.200 -91.000 HIS 106 0.900 25.837 24.842 39.076 -99.200 -91.000 PHE 115 1.000 5.201 26.752 36.783 -99.200 -91.000 HIS 116 0.900 3.174 20.927 44.589 -99.200 -91.000 HIS 130 0.900 25.355 14.023 34.344 -99.200 -91.000 TRP 135 1.040 14.462 26.563 39.640 -99.200 -91.000 TRP6 135 1.020 16.396 27.893 39.870 -99.200 -91.000 PHE 146 1.000 14.679 17.277 44.552 -99.200 -91.000 HIS 152 0.900 17.945 10.424 36.605 -99.200 -91.000 TYR 161 0.840 6.034 18.949 40.915 -99.200 -91.000 HIS 175 0.900 20.181 2.953 29.000 -99.200 -91.000 TRP 180 1.040 14.468 12.337 42.432 -99.200 -91.000 TRP6 180 1.020 16.726 12.332 43.184 -99.200 -91.000 TYR 195 0.840 5.691 29.652 49.498 -99.200 -91.000 TYR 197 0.840 16.320 34.584 51.170 -99.200 -91.000 PHE 206 1.000 15.801 29.155 50.722 -99.200 -91.000 HIS 212 0.900 24.814 14.924 47.332 -99.200 -91.000 PHE 213 1.000 22.834 9.316 49.354 -99.200 -91.000 PHE 216 1.000 11.745 1.894 42.552 -99.200 -91.000 HIS 222 0.900 11.074 2.447 29.248 -99.200 -91.000 TYR 225 0.840 19.966 8.379 25.051 -99.200 -91.000 TRP 231 1.040 4.195 10.345 39.582 -99.200 -91.000 TRP6 231 1.020 4.542 8.494 41.034 -99.200 -91.000 TRP 248 1.040 7.357 1.843 35.199 -99.200 -91.000 TRP6 248 1.020 8.545 2.266 37.213 -99.200 -91.000 PHE 273 1.000 -1.055 1.444 27.307 -99.200 -91.000 TYR 275 0.840 4.876 4.011 20.699 -99.200 -91.000 TRP 281 1.040 17.940 11.405 21.651 -99.200 -91.000 TRP6 281 1.020 18.220 13.202 23.178 -99.200 -91.000 TYR 282 0.840 12.876 16.930 24.353 -99.200 -91.000 PHE 285 1.000 4.088 9.323 28.155 -99.200 -91.000 PHE 289 1.000 -8.408 19.085 34.988 -99.200 -91.000 TRP 290 1.040 -11.667 15.864 33.465 -99.200 -91.000 TRP6 290 1.020 -12.159 16.240 35.766 -99.200 -91.000 TYR 304 0.840 0.659 4.995 16.890 -99.200 -91.000 TRP 306 1.040 -2.504 3.431 23.321 -99.200 -91.000 TRP6 306 1.020 -0.670 4.731 22.563 -99.200 -91.000 HIS 314 0.900 -4.505 -6.368 30.897 -99.200 -91.000 HIS 323 0.900 -4.386 16.076 6.308 -99.200 -91.000 HIS 324 0.900 -3.590 14.405 1.576 -99.200 -91.000 PHE 335 1.000 -5.862 14.845 24.378 -99.200 -91.000 TRP 352 1.040 0.245 18.951 11.265 -99.200 -91.000 TRP6 352 1.020 -0.787 18.652 9.147 -99.200 -91.000 TRP 354 1.040 -5.212 15.956 14.412 -99.200 -91.000 TRP6 354 1.020 -6.011 14.410 12.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ijcA1 TYR 80 HA -0.07 -0.07 0.17 -0.75 4.56 3.85 3ijcA1 TYR 80 HB2 0.10 0.01 -0.03 -0.04 3.06 3.09 3ijcA1 TYR 80 HB3 0.21 -0.04 -0.17 -0.04 2.98 2.95 3ijcA1 TYR 80 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 3ijcA1 TYR 80 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 3ijcA1 SER 81 H -0.08 0.17 0.07 -0.55 8.46 8.08 3ijcA1 SER 81 HA 0.13 0.18 0.76 -0.75 4.49 4.80 3ijcA1 SER 81 HB2 -0.01 -0.18 0.07 -0.04 3.95 3.78 3ijcA1 SER 81 HB3 0.05 0.03 -0.00 -0.04 3.93 3.97 3ijcA1 PHE 82 H 0.32 0.34 0.14 -0.55 8.34 8.59 3ijcA1 PHE 82 HA 0.19 0.24 0.83 -0.75 4.62 5.12 3ijcA1 PHE 82 HB2 0.09 -0.01 -0.12 -0.04 3.15 3.07 3ijcA1 PHE 82 HB3 0.40 -0.02 -0.31 -0.04 3.06 3.08 3ijcA1 PHE 82 HD2 0.12 0.02 -0.51 -0.04 7.28 6.87 3ijcA1 PHE 82 HE2 0.11 0.02 -0.29 -0.04 7.38 7.17 3ijcA1 PHE 82 HZ 0.20 0.01 -0.18 -0.04 7.32 7.32 3ijcA1 LYS 83 H 0.34 0.70 0.27 -0.55 8.42 9.18 3ijcA1 LYS 83 HA 0.34 0.12 0.85 -0.75 4.32 4.87 3ijcA1 LYS 83 HB2 0.14 0.02 -0.01 -0.04 1.87 1.97 3ijcA1 LYS 83 HB3 0.14 0.04 0.07 -0.04 1.79 1.99 3ijcA1 LYS 83 HG2 0.04 0.02 -0.43 -0.04 1.46 1.05 3ijcA1 LYS 83 HG3 0.06 0.02 -0.04 -0.04 1.46 1.46 3ijcA1 LYS 83 HD2 0.04 0.01 -0.07 -0.04 1.69 1.62 3ijcA1 LYS 83 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 3ijcA1 LYS 83 HE2 0.08 0.02 -0.07 -0.04 2.99 2.98 3ijcA1 LYS 83 HE3 0.07 -0.06 -0.04 -0.04 2.99 2.93 3ijcA1 CYS 84 H -0.20 0.15 0.13 -0.55 8.50 8.04 3ijcA1 CYS 84 HA -0.89 0.18 0.77 -0.75 4.58 3.88 3ijcA1 CYS 84 HB2 -3.02 -0.01 0.02 -0.04 2.97 -0.07 3ijcA1 CYS 84 HB3 -0.52 -0.02 0.15 -0.04 2.97 2.54 3ijcA1 VAL 85 H -0.25 0.60 0.45 -0.55 8.24 8.49 3ijcA1 VAL 85 HA -0.08 0.19 0.82 -0.75 4.13 4.31 3ijcA1 VAL 85 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 3ijcA1 VAL 85 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 3ijcA1 VAL 85 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 3ijcA1 ASN 86 H -0.23 0.26 0.28 -0.55 8.53 8.29 3ijcA1 ASN 86 HA -0.18 0.07 0.45 -0.75 4.76 4.35 3ijcA1 ASN 86 HB2 -0.08 0.20 -0.24 -0.04 2.88 2.72 3ijcA1 ASN 86 HB3 -0.11 -0.10 -0.06 -0.04 2.79 2.47 3ijcA1 ASN 86 HD21 -0.05 -0.10 0.06 -0.04 7.03 6.89 3ijcA1 ASN 86 HD22 -0.03 0.40 0.15 -0.04 7.74 8.22 3ijcA1 SER 87 H -0.33 0.38 0.26 -0.55 8.46 8.23 3ijcA1 SER 87 HA -0.67 0.22 0.66 -0.75 4.49 3.95 3ijcA1 SER 87 HB2 -2.14 0.08 0.16 -0.04 3.95 2.01 3ijcA1 SER 87 HB3 -1.53 -0.02 0.02 -0.04 3.93 2.36 3ijcA1 LEU 88 H -0.54 0.52 0.38 -0.55 8.37 8.19 3ijcA1 LEU 88 HA -0.28 0.12 0.29 -0.75 4.35 3.73 3ijcA1 LEU 88 HB2 -0.13 -0.02 0.19 -0.04 1.64 1.63 3ijcA1 LEU 88 HB3 -0.17 0.14 0.16 -0.04 1.64 1.73 3ijcA1 LEU 88 HG -0.26 -0.08 -0.09 -0.04 1.64 1.17 3ijcA1 LEU 88 HD13 -0.08 0.00 -0.23 -0.04 0.93 0.59 3ijcA1 LEU 88 HD23 -0.14 0.00 -0.11 -0.04 0.89 0.60 3ijcA1 LYS 89 H -0.13 0.28 0.17 -0.55 8.42 8.18 3ijcA1 LYS 89 HA -0.12 0.26 0.88 -0.75 4.32 4.58 3ijcA1 LYS 89 HB2 -0.11 -0.06 -0.18 -0.04 1.87 1.48 3ijcA1 LYS 89 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.64 3ijcA1 LYS 89 HG2 -0.09 0.15 -0.12 -0.04 1.46 1.35 3ijcA1 LYS 89 HG3 -0.07 -0.01 -0.20 -0.04 1.46 1.14 3ijcA1 LYS 89 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.51 3ijcA1 LYS 89 HD3 -0.02 0.14 0.00 -0.04 1.68 1.76 3ijcA1 LYS 89 HE2 -0.04 -0.05 -0.12 -0.04 2.99 2.73 3ijcA1 LYS 89 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.81 3ijcA1 GLU 90 H -0.13 0.69 0.25 -0.55 8.60 8.86 3ijcA1 GLU 90 HA -0.07 0.10 0.67 -0.75 4.29 4.24 3ijcA1 GLU 90 HB2 -0.48 0.03 0.08 -0.04 2.09 1.67 3ijcA1 GLU 90 HB3 -0.21 -0.09 0.03 -0.04 1.99 1.68 3ijcA1 GLU 90 HG2 0.13 0.00 -0.09 -0.04 2.34 2.33 3ijcA1 GLU 90 HG3 0.03 0.13 -0.04 -0.04 2.34 2.42 3ijcA1 ASP 91 H -0.09 0.14 0.13 -0.55 8.40 8.03 3ijcA1 ASP 91 HA -0.08 0.14 0.26 -0.75 4.63 4.19 3ijcA1 ASP 91 HB2 -0.02 0.04 0.08 -0.04 2.71 2.76 3ijcA1 ASP 91 HB3 -0.03 0.03 0.10 -0.04 2.70 2.75 3ijcA1 HIS 92 H -0.49 0.03 -0.37 -0.55 8.41 7.04 3ijcA1 HIS 92 HA -0.00 0.17 0.50 -0.75 4.63 4.54 3ijcA1 HIS 92 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 3ijcA1 HIS 92 HB3 0.00 0.00 0.02 -0.04 3.20 3.18 3ijcA1 HIS 92 HD2 0.02 -0.01 -0.10 -0.04 6.97 6.84 3ijcA1 HIS 92 HE1 0.00 0.20 -0.22 -0.04 7.75 7.69 3ijcA1 ASN 93 H -0.22 0.26 -0.34 -0.55 8.53 7.68 3ijcA1 ASN 93 HA -0.04 0.10 0.15 -0.75 4.76 4.21 3ijcA1 ASN 93 HB2 0.01 0.09 -0.12 -0.04 2.88 2.82 3ijcA1 ASN 93 HB3 0.00 -0.04 0.14 -0.04 2.79 2.86 3ijcA1 ASN 93 HD21 -0.05 -0.05 -0.05 -0.04 7.03 6.85 3ijcA1 ASN 93 HD22 -0.06 0.09 0.02 -0.04 7.74 7.75 3ijcA1 GLN 94 H 0.60 -0.08 -0.54 -0.55 8.47 7.90 3ijcA1 GLN 94 HA 0.04 0.22 0.82 -0.75 4.36 4.69 3ijcA1 GLN 94 HB2 -0.02 -0.13 -0.02 -0.04 2.15 1.94 3ijcA1 GLN 94 HB3 -0.01 0.03 0.15 -0.04 2.02 2.16 3ijcA1 GLN 94 HG2 0.13 0.11 -0.09 -0.04 2.40 2.50 3ijcA1 GLN 94 HG3 -0.01 -0.08 0.05 -0.04 2.39 2.32 3ijcA1 GLN 94 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.85 3ijcA1 GLN 94 HE22 0.07 0.49 -0.03 -0.04 7.69 8.18 3ijcA1 PRO 95 HA -0.15 -0.00 0.54 -0.51 4.44 4.32 3ijcA1 PRO 95 HB2 -1.49 -0.01 0.01 -0.04 2.28 0.74 3ijcA1 PRO 95 HB3 -0.54 0.01 0.07 -0.04 2.02 1.52 3ijcA1 PRO 95 HG2 -0.24 0.01 0.13 -0.04 2.03 1.89 3ijcA1 PRO 95 HG3 -0.16 0.12 0.20 -0.04 2.03 2.14 3ijcA1 PRO 95 HD2 -0.13 0.02 0.24 -0.04 3.68 3.76 3ijcA1 PRO 95 HD3 -0.06 0.15 0.27 -0.04 3.65 3.97 3ijcA1 LEU 96 H -0.07 0.42 0.22 -0.55 8.37 8.39 3ijcA1 LEU 96 HA 0.04 0.17 0.85 -0.75 4.35 4.66 3ijcA1 LEU 96 HB2 0.05 -0.06 0.17 -0.04 1.64 1.76 3ijcA1 LEU 96 HB3 0.10 0.02 -0.01 -0.04 1.64 1.71 3ijcA1 LEU 96 HG 0.13 -0.02 -0.04 -0.04 1.64 1.67 3ijcA1 LEU 96 HD13 0.09 0.01 -0.21 -0.04 0.93 0.79 3ijcA1 LEU 96 HD23 0.23 -0.01 -0.22 -0.04 0.89 0.85 3ijcA1 PHE 97 H 0.18 0.41 0.21 -0.55 8.34 8.59 3ijcA1 PHE 97 HA 0.09 0.07 0.68 -0.75 4.62 4.71 3ijcA1 PHE 97 HB2 0.19 0.07 0.19 -0.04 3.15 3.55 3ijcA1 PHE 97 HB3 0.27 0.10 0.15 -0.04 3.06 3.54 3ijcA1 PHE 97 HD2 0.14 0.13 0.08 -0.04 7.28 7.59 3ijcA1 PHE 97 HE2 -0.04 -0.02 0.03 -0.04 7.38 7.31 3ijcA1 PHE 97 HZ -0.12 -0.04 0.04 -0.04 7.32 7.16 3ijcA1 GLY 98 H 0.21 0.27 0.07 -0.55 8.43 8.43 3ijcA1 GLY 98 HA2 0.11 0.22 0.93 -0.51 4.01 4.76 3ijcA1 GLY 98 HA3 0.15 0.01 0.14 -0.51 4.01 3.80 3ijcA1 VAL 99 H 0.08 0.34 0.13 -0.55 8.24 8.23 3ijcA1 VAL 99 HA 0.15 0.34 0.60 -0.75 4.13 4.46 3ijcA1 VAL 99 HB 0.08 0.01 -0.16 -0.04 2.12 2.02 3ijcA1 VAL 99 HG13 0.02 0.00 -0.40 -0.04 0.97 0.55 3ijcA1 VAL 99 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.67 3ijcA1 GLN 100 H 0.22 0.46 0.12 -0.55 8.47 8.73 3ijcA1 GLN 100 HA 0.14 0.15 0.75 -0.75 4.36 4.65 3ijcA1 GLN 100 HB2 0.32 -0.12 -0.02 -0.04 2.15 2.30 3ijcA1 GLN 100 HB3 0.33 0.08 0.05 -0.04 2.02 2.43 3ijcA1 GLN 100 HG2 0.08 -0.13 -0.61 -0.04 2.40 1.69 3ijcA1 GLN 100 HG3 0.05 0.11 -0.16 -0.04 2.39 2.35 3ijcA1 GLN 100 HE21 0.01 -0.01 0.20 -0.04 6.97 7.13 3ijcA1 GLN 100 HE22 0.03 -0.07 0.14 -0.04 7.69 7.74 3ijcA1 PHE 101 H 0.33 0.14 0.03 -0.55 8.34 8.29 3ijcA1 PHE 101 HA 0.24 0.14 0.85 -0.75 4.62 5.10 3ijcA1 PHE 101 HB2 0.31 0.15 -0.03 -0.04 3.15 3.54 3ijcA1 PHE 101 HB3 0.30 0.00 -0.10 -0.04 3.06 3.22 3ijcA1 PHE 101 HD2 0.17 0.05 -0.39 -0.04 7.28 7.07 3ijcA1 PHE 101 HE2 0.08 0.05 -0.24 -0.04 7.38 7.23 3ijcA1 PHE 101 HZ 0.05 0.01 -0.20 -0.04 7.32 7.13 3ijcA1 ASN 102 H -0.27 0.72 0.30 -0.55 8.53 8.73 3ijcA1 ASN 102 HA -1.53 0.09 0.85 -0.75 4.76 3.42 3ijcA1 ASN 102 HB2 -3.22 0.04 0.05 -0.04 2.88 -0.29 3ijcA1 ASN 102 HB3 -0.78 -0.01 0.17 -0.04 2.79 2.13 3ijcA1 ASN 102 HD21 -0.22 0.21 -0.22 -0.04 7.03 6.76 3ijcA1 ASN 102 HD22 -0.44 0.01 -0.08 -0.04 7.74 7.20 3ijcA1 TRP 103 H -0.11 0.25 0.15 -0.55 7.97 7.70 3ijcA1 TRP 103 HA -0.12 0.23 0.93 -0.75 4.62 4.91 3ijcA1 TRP 103 HB2 -0.00 0.05 0.09 -0.04 3.23 3.32 3ijcA1 TRP 103 HB3 -0.05 0.01 0.19 -0.04 3.23 3.33 3ijcA1 TRP 103 HD1 0.01 -0.03 -0.39 -0.04 7.22 6.77 3ijcA1 TRP 103 HE1 0.12 0.48 0.04 -0.04 10.20 10.79 3ijcA1 TRP 103 HE3 0.17 0.02 0.07 -0.04 7.59 7.81 3ijcA1 TRP 103 HZ2 0.22 -0.02 0.08 -0.04 7.44 7.68 3ijcA1 TRP 103 HZ3 -0.02 0.08 0.04 -0.04 7.13 7.19 3ijcA1 TRP 103 HH2 0.12 0.22 -0.19 -0.04 7.19 7.30 3ijcA1 HIS 104 H -0.02 0.05 -0.20 -0.55 8.41 7.70 3ijcA1 HIS 104 HA -0.15 0.19 0.44 -0.75 4.63 4.36 3ijcA1 HIS 104 HB2 -0.26 -0.06 0.07 -0.04 3.26 2.97 3ijcA1 HIS 104 HB3 -0.97 0.06 0.05 -0.04 3.20 2.29 3ijcA1 HIS 104 HD2 -0.00 -0.15 -0.05 -0.04 6.97 6.72 3ijcA1 HIS 104 HE1 0.03 0.07 -0.03 -0.04 7.75 7.79 3ijcA1 SER 105 H 0.01 0.38 -0.40 -0.55 8.46 7.90 3ijcA1 SER 105 HA 0.13 0.03 0.25 -0.75 4.49 4.15 3ijcA1 SER 105 HB2 0.16 0.61 0.60 -0.04 3.95 5.29 3ijcA1 SER 105 HB3 0.08 -0.07 0.10 -0.04 3.93 4.00 3ijcA1 LYS 106 H -0.07 0.08 -0.30 -0.55 8.42 7.58 3ijcA1 LYS 106 HA -0.01 0.23 0.54 -0.75 4.32 4.32 3ijcA1 LYS 106 HB2 -0.18 0.01 0.05 -0.04 1.87 1.70 3ijcA1 LYS 106 HB3 -0.04 -0.06 -0.05 -0.04 1.79 1.60 3ijcA1 LYS 106 HG2 -0.03 0.06 -0.02 -0.04 1.46 1.42 3ijcA1 LYS 106 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.27 3ijcA1 LYS 106 HD2 -0.29 -0.03 -0.06 -0.04 1.69 1.27 3ijcA1 LYS 106 HD3 -0.18 -0.04 -0.04 -0.04 1.68 1.38 3ijcA1 LYS 106 HE2 -0.00 0.04 -0.07 -0.04 2.99 2.91 3ijcA1 LYS 106 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 3ijcA1 LEU 111 HA 0.12 -0.11 1.12 -0.75 4.35 4.73 3ijcA1 LEU 111 HB2 0.16 0.04 0.19 -0.04 1.64 2.00 3ijcA1 LEU 111 HB3 0.35 -0.06 0.06 -0.04 1.64 1.95 3ijcA1 LEU 111 HG 0.03 0.08 0.04 -0.04 1.64 1.74 3ijcA1 LEU 111 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 3ijcA1 LEU 111 HD23 0.00 -0.02 -0.24 -0.04 0.89 0.59 3ijcA1 VAL 112 H 0.13 0.11 -0.10 -0.55 8.24 7.84 3ijcA1 VAL 112 HA 0.05 0.38 1.03 -0.75 4.13 4.83 3ijcA1 VAL 112 HB -0.09 -0.10 0.07 -0.04 2.12 1.96 3ijcA1 VAL 112 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 3ijcA1 VAL 112 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79 3ijcA1 PHE 113 H -0.21 0.58 0.32 -0.55 8.34 8.48 3ijcA1 PHE 113 HA 0.03 0.18 0.93 -0.75 4.62 5.01 3ijcA1 PHE 113 HB2 -0.41 0.00 -0.25 -0.04 3.15 2.46 3ijcA1 PHE 113 HB3 -1.53 -0.06 -0.20 -0.04 3.06 1.23 3ijcA1 PHE 113 HD2 -0.22 0.06 -0.37 -0.04 7.28 6.71 3ijcA1 PHE 113 HE2 -0.14 0.01 -0.26 -0.04 7.38 6.94 3ijcA1 PHE 113 HZ -0.41 -0.00 -0.24 -0.04 7.32 6.62 3ijcA1 ALA 114 H 0.48 0.64 0.24 -0.55 8.40 9.22 3ijcA1 ALA 114 HA 0.12 0.40 1.00 -0.75 4.34 5.11 3ijcA1 ALA 114 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.31 3ijcA1 THR 115 H 0.16 0.56 0.33 -0.55 8.28 8.78 3ijcA1 THR 115 HA 0.20 0.30 0.96 -0.75 4.39 5.10 3ijcA1 THR 115 HB 0.21 0.04 0.00 -0.04 4.32 4.53 3ijcA1 THR 115 HG23 0.37 0.00 -0.22 -0.04 1.22 1.34 3ijcA1 VAL 116 H 0.15 0.61 0.20 -0.55 8.24 8.64 3ijcA1 VAL 116 HA 0.12 0.26 1.00 -0.75 4.13 4.76 3ijcA1 VAL 116 HB 0.20 0.03 -0.24 -0.04 2.12 2.06 3ijcA1 VAL 116 HG13 -0.04 0.00 -0.31 -0.04 0.97 0.58 3ijcA1 VAL 116 HG23 0.16 -0.04 -0.30 -0.04 0.95 0.72 3ijcA1 GLY 117 H 0.13 0.60 0.26 -0.55 8.43 8.88 3ijcA1 GLY 117 HA2 0.17 0.17 0.56 -0.51 4.01 4.40 3ijcA1 GLY 117 HA3 0.03 0.08 0.46 -0.51 4.01 4.06 3ijcA1 SER 118 H -0.07 0.25 0.17 -0.55 8.46 8.26 3ijcA1 SER 118 HA -0.09 0.10 0.39 -0.75 4.49 4.13 3ijcA1 SER 118 HB2 -0.62 -0.02 -0.03 -0.04 3.95 3.24 3ijcA1 SER 118 HB3 -0.44 0.10 0.07 -0.04 3.93 3.62 3ijcA1 ASN 119 H -0.12 0.13 0.16 -0.55 8.53 8.15 3ijcA1 ASN 119 HA -0.34 0.03 0.79 -0.75 4.76 4.48 3ijcA1 ASN 119 HB2 -0.27 -0.13 0.17 -0.04 2.88 2.60 3ijcA1 ASN 119 HB3 -0.20 0.35 0.04 -0.04 2.79 2.94 3ijcA1 ASN 119 HD21 -0.09 -0.04 -0.05 -0.04 7.03 6.81 3ijcA1 ASN 119 HD22 -0.12 0.18 -0.15 -0.04 7.74 7.61 3ijcA1 ARG 120 H 0.08 0.61 -0.16 -0.55 8.46 8.44 3ijcA1 ARG 120 HA 0.25 0.26 1.07 -0.75 4.34 5.17 3ijcA1 ARG 120 HB2 0.05 0.12 0.07 -0.04 1.90 2.10 3ijcA1 ARG 120 HB3 0.01 -0.10 -0.16 -0.04 1.80 1.51 3ijcA1 ARG 120 HG2 -0.03 0.08 -0.04 -0.04 1.67 1.64 3ijcA1 ARG 120 HG3 0.08 -0.03 -0.37 -0.04 1.67 1.31 3ijcA1 ARG 120 HD2 0.16 -0.06 -0.16 -0.04 3.22 3.12 3ijcA1 ARG 120 HD3 0.05 0.03 -0.16 -0.04 3.22 3.11 3ijcA1 VAL 121 H 0.12 0.59 0.35 -0.55 8.24 8.75 3ijcA1 VAL 121 HA 0.05 0.32 0.72 -0.75 4.13 4.46 3ijcA1 VAL 121 HB -0.18 -0.00 0.03 -0.04 2.12 1.93 3ijcA1 VAL 121 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.81 3ijcA1 VAL 121 HG23 -0.13 0.03 -0.14 -0.04 0.95 0.66 3ijcA1 THR 122 H 0.04 0.61 0.27 -0.55 8.28 8.65 3ijcA1 THR 122 HA -0.09 0.21 1.04 -0.75 4.39 4.79 3ijcA1 THR 122 HB 0.07 -0.05 -0.01 -0.04 4.32 4.29 3ijcA1 THR 122 HG23 -0.53 0.02 -0.23 -0.04 1.22 0.44 3ijcA1 LEU 123 H -0.20 0.51 0.28 -0.55 8.37 8.42 3ijcA1 LEU 123 HA -0.11 0.31 0.99 -0.75 4.35 4.79 3ijcA1 LEU 123 HB2 -0.08 0.11 0.22 -0.04 1.64 1.86 3ijcA1 LEU 123 HB3 -0.06 0.00 0.02 -0.04 1.64 1.56 3ijcA1 LEU 123 HG 0.19 0.01 -0.08 -0.04 1.64 1.72 3ijcA1 LEU 123 HD13 0.00 0.01 -0.23 -0.04 0.93 0.67 3ijcA1 LEU 123 HD23 0.14 0.00 -0.06 -0.04 0.89 0.93 3ijcA1 TYR 124 H -0.33 0.64 0.35 -0.55 8.29 8.39 3ijcA1 TYR 124 HA -0.20 0.23 0.79 -0.75 4.56 4.63 3ijcA1 TYR 124 HB2 -1.66 -0.05 -0.10 -0.04 3.06 1.20 3ijcA1 TYR 124 HB3 -0.36 0.00 -0.23 -0.04 2.98 2.35 3ijcA1 TYR 124 HD2 -0.35 0.08 -0.37 -0.04 7.15 6.47 3ijcA1 TYR 124 HE2 -0.02 -0.01 -0.19 -0.04 6.85 6.60 3ijcA1 GLU 125 H 0.06 0.60 0.20 -0.55 8.60 8.92 3ijcA1 GLU 125 HA 0.02 0.27 1.05 -0.75 4.29 4.87 3ijcA1 GLU 125 HB2 0.03 -0.05 -0.16 -0.04 2.09 1.87 3ijcA1 GLU 125 HB3 0.13 -0.04 0.07 -0.04 1.99 2.11 3ijcA1 GLU 125 HG2 -0.27 0.08 -0.20 -0.04 2.34 1.91 3ijcA1 GLU 125 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.23 3ijcA1 CYS 126 H 0.14 0.76 0.30 -0.55 8.50 9.15 3ijcA1 CYS 126 HA 0.14 0.17 0.87 -0.75 4.58 5.00 3ijcA1 CYS 126 HB2 0.20 -0.02 0.12 -0.04 2.97 3.23 3ijcA1 CYS 126 HB3 0.17 0.02 -0.02 -0.04 2.97 3.08 3ijcA1 HIS 127 H 0.15 0.81 0.30 -0.55 8.41 9.13 3ijcA1 HIS 127 HA 0.06 0.13 0.74 -0.75 4.63 4.81 3ijcA1 HIS 127 HB2 0.04 0.01 0.02 -0.04 3.26 3.30 3ijcA1 HIS 127 HB3 0.04 -0.11 0.14 -0.04 3.20 3.22 3ijcA1 HIS 127 HD2 0.05 0.05 -0.20 -0.04 6.97 6.82 3ijcA1 HIS 127 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.67 3ijcA1 SER 128 H 0.16 0.10 0.12 -0.55 8.46 8.30 3ijcA1 SER 128 HA 0.07 0.08 0.41 -0.75 4.49 4.30 3ijcA1 SER 128 HB2 0.05 -0.03 0.13 -0.04 3.95 4.05 3ijcA1 SER 128 HB3 0.06 0.05 0.12 -0.04 3.93 4.11 3ijcA1 GLN 129 H 0.04 0.14 0.16 -0.55 8.47 8.26 3ijcA1 GLN 129 HA 0.03 0.04 0.34 -0.75 4.36 4.01 3ijcA1 GLN 129 HB2 0.02 0.09 -0.01 -0.04 2.15 2.21 3ijcA1 GLN 129 HB3 0.01 0.04 0.21 -0.04 2.02 2.25 3ijcA1 GLN 129 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 3ijcA1 GLN 129 HG3 0.02 0.00 0.08 -0.04 2.39 2.46 3ijcA1 GLN 129 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 3ijcA1 GLN 129 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 3ijcA1 GLY 130 H 0.05 0.01 -0.25 -0.55 8.43 7.69 3ijcA1 GLY 130 HA2 0.04 -0.03 0.15 -0.51 4.01 3.67 3ijcA1 GLY 130 HA3 0.00 0.14 0.23 -0.51 4.01 3.87 3ijcA1 GLU 131 H 0.07 0.41 -0.59 -0.55 8.60 7.94 3ijcA1 GLU 131 HA 0.03 0.02 0.38 -0.75 4.29 3.97 3ijcA1 GLU 131 HB2 0.05 0.06 0.00 -0.04 2.09 2.16 3ijcA1 GLU 131 HB3 0.13 -0.08 -0.01 -0.04 1.99 1.99 3ijcA1 GLU 131 HG2 0.11 -0.05 -0.49 -0.04 2.34 1.87 3ijcA1 GLU 131 HG3 0.04 0.01 -0.10 -0.04 2.34 2.25 3ijcA1 ILE 132 H 0.04 0.19 0.13 -0.55 8.25 8.06 3ijcA1 ILE 132 HA 0.15 0.20 0.67 -0.75 4.18 4.44 3ijcA1 ILE 132 HB -0.00 -0.02 0.08 -0.04 1.89 1.91 3ijcA1 ILE 132 HG12 0.12 -0.02 -0.21 -0.04 1.49 1.34 3ijcA1 ILE 132 HG13 0.03 0.19 -0.25 -0.04 1.21 1.14 3ijcA1 ILE 132 HG23 0.05 -0.02 -0.27 -0.04 0.93 0.66 3ijcA1 ILE 132 HD13 -0.10 -0.02 -0.24 -0.04 0.88 0.47 3ijcA1 ARG 133 H 0.19 0.66 0.07 -0.55 8.46 8.83 3ijcA1 ARG 133 HA 0.08 0.05 0.55 -0.75 4.34 4.27 3ijcA1 ARG 133 HB2 0.18 -0.00 0.01 -0.04 1.90 2.05 3ijcA1 ARG 133 HB3 0.18 -0.03 0.12 -0.04 1.80 2.02 3ijcA1 ARG 133 HG2 0.03 0.14 -0.16 -0.04 1.67 1.64 3ijcA1 ARG 133 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 3ijcA1 ARG 133 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 3ijcA1 ARG 133 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.11 3ijcA1 LEU 134 H 0.06 0.14 0.19 -0.55 8.37 8.22 3ijcA1 LEU 134 HA -0.22 0.05 0.57 -0.75 4.35 4.00 3ijcA1 LEU 134 HB2 0.06 -0.01 0.08 -0.04 1.64 1.73 3ijcA1 LEU 134 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.71 3ijcA1 LEU 134 HG -0.11 0.11 -0.30 -0.04 1.64 1.30 3ijcA1 LEU 134 HD13 -0.37 -0.00 -0.10 -0.04 0.93 0.42 3ijcA1 LEU 134 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 3ijcA1 LEU 135 H -0.29 0.52 0.30 -0.55 8.37 8.35 3ijcA1 LEU 135 HA -0.06 0.15 0.85 -0.75 4.35 4.54 3ijcA1 LEU 135 HB2 -0.12 -0.05 0.15 -0.04 1.64 1.58 3ijcA1 LEU 135 HB3 -0.05 0.03 0.03 -0.04 1.64 1.60 3ijcA1 LEU 135 HG -0.08 0.02 -0.22 -0.04 1.64 1.32 3ijcA1 LEU 135 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3ijcA1 LEU 135 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 3ijcA1 GLN 136 H -0.14 0.27 0.28 -0.55 8.47 8.32 3ijcA1 GLN 136 HA -0.07 0.12 0.79 -0.75 4.36 4.44 3ijcA1 GLN 136 HB2 -0.04 0.06 -0.33 -0.04 2.15 1.79 3ijcA1 GLN 136 HB3 -0.04 0.01 -0.11 -0.04 2.02 1.84 3ijcA1 GLN 136 HG2 -0.02 0.12 -0.04 -0.04 2.40 2.42 3ijcA1 GLN 136 HG3 -0.03 -0.03 0.06 -0.04 2.39 2.35 3ijcA1 GLN 136 HE21 -0.00 0.04 0.00 -0.04 6.97 6.97 3ijcA1 GLN 136 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.58 3ijcA1 SER 137 H -0.05 0.18 0.17 -0.55 8.46 8.22 3ijcA1 SER 137 HA -0.04 0.24 1.14 -0.75 4.49 5.09 3ijcA1 SER 137 HB2 -0.03 -0.04 -0.00 -0.04 3.95 3.83 3ijcA1 SER 137 HB3 -0.01 0.08 -0.12 -0.04 3.93 3.83 3ijcA1 TYR 138 H 0.09 0.43 0.29 -0.55 8.29 8.55 3ijcA1 TYR 138 HA -0.03 0.20 0.81 -0.75 4.56 4.79 3ijcA1 TYR 138 HB2 -0.07 0.12 0.06 -0.04 3.06 3.13 3ijcA1 TYR 138 HB3 -0.09 -0.09 0.12 -0.04 2.98 2.88 3ijcA1 TYR 138 HD2 -0.02 0.12 -0.10 -0.04 7.15 7.10 3ijcA1 TYR 138 HE2 0.11 -0.06 -0.11 -0.04 6.85 6.76 3ijcA1 VAL 139 H -0.45 0.25 0.05 -0.55 8.24 7.54 3ijcA1 VAL 139 HA -0.13 0.22 0.93 -0.75 4.13 4.40 3ijcA1 VAL 139 HB -0.17 -0.01 0.06 -0.04 2.12 1.95 3ijcA1 VAL 139 HG13 -0.10 0.03 -0.14 -0.04 0.97 0.72 3ijcA1 VAL 139 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.64 3ijcA1 ASP 140 H -0.07 0.67 0.21 -0.55 8.40 8.65 3ijcA1 ASP 140 HA -0.20 0.00 0.51 -0.75 4.63 4.19 3ijcA1 ASP 140 HB2 0.03 0.06 0.08 -0.04 2.71 2.83 3ijcA1 ASP 140 HB3 -0.17 0.15 0.06 -0.04 2.70 2.70 3ijcA1 ALA 141 H -0.07 0.10 0.15 -0.55 8.40 8.04 3ijcA1 ALA 141 HA -0.08 0.12 0.39 -0.75 4.34 4.01 3ijcA1 ALA 141 HB3 -0.05 0.00 0.09 -0.04 1.41 1.42 3ijcA1 ASP 142 H -0.08 0.02 -0.25 -0.55 8.40 7.54 3ijcA1 ASP 142 HA -0.07 0.12 0.69 -0.75 4.63 4.62 3ijcA1 ASP 142 HB2 -0.08 0.05 0.05 -0.04 2.71 2.69 3ijcA1 ASP 142 HB3 -0.12 -0.05 0.12 -0.04 2.70 2.61 3ijcA1 ALA 143 H -0.07 0.24 0.17 -0.55 8.40 8.19 3ijcA1 ALA 143 HA -0.09 0.15 0.46 -0.75 4.34 4.10 3ijcA1 ALA 143 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 3ijcA1 ASP 144 H -0.08 -0.06 -0.40 -0.55 8.40 7.31 3ijcA1 ASP 144 HA -0.07 0.23 0.73 -0.75 4.63 4.77 3ijcA1 ASP 144 HB2 -0.06 -0.06 -0.05 -0.04 2.71 2.50 3ijcA1 ASP 144 HB3 -0.06 0.01 0.02 -0.04 2.70 2.63 3ijcA1 GLU 145 H -0.16 0.24 -0.23 -0.55 8.60 7.90 3ijcA1 GLU 145 HA -0.23 -0.08 0.52 -0.75 4.29 3.75 3ijcA1 GLU 145 HB2 -0.26 -0.07 0.08 -0.04 2.09 1.80 3ijcA1 GLU 145 HB3 -0.36 0.22 0.08 -0.04 1.99 1.88 3ijcA1 GLU 145 HG2 -0.97 0.03 -0.11 -0.04 2.34 1.25 3ijcA1 GLU 145 HG3 -1.12 0.02 -0.33 -0.04 2.34 0.87 3ijcA1 ASN 146 H -0.34 -0.06 0.10 -0.55 8.53 7.69 3ijcA1 ASN 146 HA -0.16 0.42 0.52 -0.75 4.76 4.78 3ijcA1 ASN 146 HB2 -0.03 0.11 -0.11 -0.04 2.88 2.80 3ijcA1 ASN 146 HB3 -0.09 -0.16 0.18 -0.04 2.79 2.67 3ijcA1 ASN 146 HD21 0.41 0.01 0.04 -0.04 7.03 7.45 3ijcA1 ASN 146 HD22 0.20 -0.03 0.02 -0.04 7.74 7.88 3ijcA1 PHE 147 H -0.11 0.59 0.10 -0.55 8.34 8.36 3ijcA1 PHE 147 HA -0.15 -0.08 0.40 -0.75 4.62 4.03 3ijcA1 PHE 147 HB2 0.03 0.12 -0.04 -0.04 3.15 3.23 3ijcA1 PHE 147 HB3 0.02 0.03 -0.10 -0.04 3.06 2.97 3ijcA1 PHE 147 HD2 -0.04 0.01 -0.47 -0.04 7.28 6.74 3ijcA1 PHE 147 HE2 0.05 0.06 -0.24 -0.04 7.38 7.21 3ijcA1 PHE 147 HZ 0.15 -0.02 -0.15 -0.04 7.32 7.26 3ijcA1 TYR 148 H 0.15 0.44 0.53 -0.55 8.29 8.86 3ijcA1 TYR 148 HA 0.11 0.14 0.83 -0.75 4.56 4.89 3ijcA1 TYR 148 HB2 0.00 0.12 0.19 -0.04 3.06 3.34 3ijcA1 TYR 148 HB3 -0.06 0.07 0.09 -0.04 2.98 3.05 3ijcA1 TYR 148 HD2 -0.19 0.16 -0.27 -0.04 7.15 6.81 3ijcA1 TYR 148 HE2 -0.19 -0.04 -0.09 -0.04 6.85 6.50 3ijcA1 THR 149 H 0.17 0.31 0.29 -0.55 8.28 8.51 3ijcA1 THR 149 HA 0.13 0.12 0.70 -0.75 4.39 4.59 3ijcA1 THR 149 HB 0.20 0.18 -0.41 -0.04 4.32 4.25 3ijcA1 THR 149 HG23 0.07 -0.07 -0.30 -0.04 1.22 0.88 3ijcA1 CYS 150 H 0.01 0.33 0.20 -0.55 8.50 8.50 3ijcA1 CYS 150 HA -0.12 0.27 0.75 -0.75 4.58 4.72 3ijcA1 CYS 150 HB2 -0.31 0.02 0.03 -0.04 2.97 2.67 3ijcA1 CYS 150 HB3 -0.18 -0.02 -0.14 -0.04 2.97 2.58 3ijcA1 ALA 151 H -0.17 0.49 0.29 -0.55 8.40 8.46 3ijcA1 ALA 151 HA 0.06 0.10 0.75 -0.75 4.34 4.50 3ijcA1 ALA 151 HB3 0.16 0.04 -0.12 -0.04 1.41 1.44 3ijcA1 TRP 152 H 0.29 0.17 0.23 -0.55 7.97 8.10 3ijcA1 TRP 152 HA -0.15 0.30 1.07 -0.75 4.62 5.09 3ijcA1 TRP 152 HB2 -0.06 -0.05 0.16 -0.04 3.23 3.24 3ijcA1 TRP 152 HB3 -0.17 0.06 0.14 -0.04 3.23 3.22 3ijcA1 TRP 152 HD1 -0.07 0.04 -0.06 -0.04 7.22 7.09 3ijcA1 TRP 152 HE1 0.01 0.31 -0.29 -0.04 10.20 10.20 3ijcA1 TRP 152 HE3 -0.08 0.12 -0.02 -0.04 7.59 7.56 3ijcA1 TRP 152 HZ2 -0.00 -0.03 -0.24 -0.04 7.44 7.13 3ijcA1 TRP 152 HZ3 -0.03 0.00 -0.16 -0.04 7.13 6.90 3ijcA1 TRP 152 HH2 -0.03 0.02 -0.17 -0.04 7.19 6.98 3ijcA1 THR 153 H -0.24 0.55 0.43 -0.55 8.28 8.47 3ijcA1 THR 153 HA -1.39 0.11 0.58 -0.75 4.39 2.94 3ijcA1 THR 153 HB -2.57 0.01 -0.25 -0.04 4.32 1.48 3ijcA1 THR 153 HG23 -0.57 -0.00 -0.23 -0.04 1.22 0.37 3ijcA1 TYR 154 H -0.15 0.17 0.15 -0.55 8.29 7.91 3ijcA1 TYR 154 HA 0.01 0.23 0.84 -0.75 4.56 4.88 3ijcA1 TYR 154 HB2 0.02 -0.10 -0.05 -0.04 3.06 2.89 3ijcA1 TYR 154 HB3 0.03 0.13 -0.30 -0.04 2.98 2.80 3ijcA1 TYR 154 HD2 0.13 0.05 -0.11 -0.04 7.15 7.19 3ijcA1 TYR 154 HE2 0.10 0.01 -0.08 -0.04 6.85 6.83 3ijcA1 ASP 155 H 0.17 0.95 0.04 -0.55 8.40 9.01 3ijcA1 ASP 155 HA 0.06 0.07 0.59 -0.75 4.63 4.59 3ijcA1 ASP 155 HB2 0.08 0.15 -0.03 -0.04 2.71 2.87 3ijcA1 ASP 155 HB3 0.08 -0.16 0.07 -0.04 2.70 2.65 3ijcA1 SER 156 H 0.06 0.20 0.10 -0.55 8.46 8.28 3ijcA1 SER 156 HA 0.02 0.17 0.60 -0.75 4.49 4.52 3ijcA1 SER 156 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 3ijcA1 SER 156 HB3 0.07 0.01 0.04 -0.04 3.93 4.02 3ijcA1 ASN 157 H 0.03 0.02 -0.07 -0.55 8.53 7.97 3ijcA1 ASN 157 HA 0.01 0.19 0.62 -0.75 4.76 4.82 3ijcA1 ASN 157 HB2 0.02 -0.04 0.02 -0.04 2.88 2.84 3ijcA1 ASN 157 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 3ijcA1 ASN 157 HD21 0.03 0.13 0.06 -0.04 7.03 7.22 3ijcA1 ASN 157 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 3ijcA1 THR 158 H 0.01 -0.03 -0.18 -0.55 8.28 7.53 3ijcA1 THR 158 HA -0.07 0.35 1.02 -0.75 4.39 4.93 3ijcA1 THR 158 HB -0.06 0.04 0.16 -0.04 4.32 4.42 3ijcA1 THR 158 HG23 0.03 0.01 -0.11 -0.04 1.22 1.10 3ijcA1 SER 159 H -0.04 0.19 -0.31 -0.55 8.46 7.75 3ijcA1 SER 159 HA -0.04 0.16 0.31 -0.75 4.49 4.17 3ijcA1 SER 159 HB2 -0.10 -0.04 0.13 -0.04 3.95 3.91 3ijcA1 SER 159 HB3 -0.10 -0.01 -0.07 -0.04 3.93 3.71 3ijcA1 HIS 160 H -0.01 -0.05 -0.67 -0.55 8.41 7.13 3ijcA1 HIS 160 HA 0.12 0.16 0.47 -0.75 4.63 4.64 3ijcA1 HIS 160 HB2 0.06 -0.13 0.03 -0.04 3.26 3.19 3ijcA1 HIS 160 HB3 0.08 0.08 0.08 -0.04 3.20 3.40 3ijcA1 HIS 160 HD2 0.06 0.03 -0.02 -0.04 6.97 7.00 3ijcA1 HIS 160 HE1 0.02 -0.03 0.03 -0.04 7.75 7.73 3ijcA1 PRO 161 HA 0.09 0.25 0.83 -0.51 4.44 5.09 3ijcA1 PRO 161 HB2 0.25 -0.09 0.08 -0.04 2.28 2.47 3ijcA1 PRO 161 HB3 0.10 0.07 0.20 -0.04 2.02 2.35 3ijcA1 PRO 161 HG2 0.07 -0.04 0.08 -0.04 2.03 2.10 3ijcA1 PRO 161 HG3 0.13 0.23 0.20 -0.04 2.03 2.55 3ijcA1 PRO 161 HD2 0.14 0.01 0.22 -0.04 3.68 4.01 3ijcA1 PRO 161 HD3 0.25 0.14 0.26 -0.04 3.65 4.26 3ijcA1 LEU 162 H 0.02 0.65 0.33 -0.55 8.37 8.83 3ijcA1 LEU 162 HA 0.02 0.19 0.79 -0.75 4.35 4.59 3ijcA1 LEU 162 HB2 -0.09 -0.04 -0.24 -0.04 1.64 1.22 3ijcA1 LEU 162 HB3 -0.05 -0.01 -0.16 -0.04 1.64 1.37 3ijcA1 LEU 162 HG 0.05 0.01 -0.34 -0.04 1.64 1.31 3ijcA1 LEU 162 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.68 3ijcA1 LEU 162 HD23 0.01 0.01 -0.09 -0.04 0.89 0.77 3ijcA1 LEU 163 H -0.17 0.63 0.25 -0.55 8.37 8.53 3ijcA1 LEU 163 HA -0.43 0.24 1.05 -0.75 4.35 4.45 3ijcA1 LEU 163 HB2 -0.98 -0.03 -0.20 -0.04 1.64 0.40 3ijcA1 LEU 163 HB3 -0.45 -0.01 0.04 -0.04 1.64 1.18 3ijcA1 LEU 163 HG -0.52 0.03 -0.34 -0.04 1.64 0.77 3ijcA1 LEU 163 HD13 -1.42 0.01 -0.20 -0.04 0.93 -0.72 3ijcA1 LEU 163 HD23 -0.58 -0.01 -0.18 -0.04 0.89 0.07 3ijcA1 ALA 164 H -0.07 0.78 0.35 -0.55 8.40 8.91 3ijcA1 ALA 164 HA -0.11 0.30 1.00 -0.75 4.34 4.77 3ijcA1 ALA 164 HB3 0.08 -0.02 -0.00 -0.04 1.41 1.43 3ijcA1 VAL 165 H -0.24 0.62 0.36 -0.55 8.24 8.43 3ijcA1 VAL 165 HA -0.23 0.28 0.99 -0.75 4.13 4.42 3ijcA1 VAL 165 HB -0.45 -0.01 -0.15 -0.04 2.12 1.46 3ijcA1 VAL 165 HG13 -0.72 0.00 -0.07 -0.04 0.97 0.14 3ijcA1 VAL 165 HG23 -0.78 0.02 -0.05 -0.04 0.95 0.09 3ijcA1 ALA 166 H -0.07 0.60 0.32 -0.55 8.40 8.71 3ijcA1 ALA 166 HA 0.11 0.20 0.45 -0.75 4.34 4.35 3ijcA1 ALA 166 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.24 3ijcA1 GLY 167 H -0.00 0.09 0.11 -0.55 8.43 8.08 3ijcA1 GLY 167 HA2 -0.41 0.31 0.57 -0.51 4.01 3.98 3ijcA1 GLY 167 HA3 -0.45 0.23 0.73 -0.51 4.01 4.02 3ijcA1 SER 168 H -0.73 0.70 0.33 -0.55 8.46 8.21 3ijcA1 SER 168 HA -0.26 0.03 0.28 -0.75 4.49 3.78 3ijcA1 SER 168 HB2 -0.09 0.05 0.10 -0.04 3.95 3.97 3ijcA1 SER 168 HB3 -0.19 0.09 0.18 -0.04 3.93 3.97 3ijcA1 ARG 169 H -0.20 0.01 -0.10 -0.55 8.46 7.61 3ijcA1 ARG 169 HA -0.07 0.19 0.29 -0.75 4.34 4.00 3ijcA1 ARG 169 HB2 -0.10 -0.09 -0.01 -0.04 1.90 1.66 3ijcA1 ARG 169 HB3 -0.07 0.08 0.00 -0.04 1.80 1.77 3ijcA1 ARG 169 HG2 -0.09 0.09 -0.04 -0.04 1.67 1.60 3ijcA1 ARG 169 HG3 -0.15 -0.08 -0.01 -0.04 1.67 1.40 3ijcA1 ARG 169 HD2 -0.13 -0.05 -0.04 -0.04 3.22 2.97 3ijcA1 ARG 169 HD3 -0.13 -0.02 -0.03 -0.04 3.22 3.00 3ijcA1 GLY 170 H -0.08 0.28 -0.48 -0.55 8.43 7.60 3ijcA1 GLY 170 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.63 3ijcA1 GLY 170 HA3 0.01 0.09 0.02 -0.51 4.01 3.63 3ijcA1 ILE 171 H -0.02 -0.02 -0.23 -0.55 8.25 7.43 3ijcA1 ILE 171 HA -0.01 0.32 0.95 -0.75 4.18 4.69 3ijcA1 ILE 171 HB -0.02 -0.12 -0.06 -0.04 1.89 1.65 3ijcA1 ILE 171 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 3ijcA1 ILE 171 HG13 -0.03 0.08 -0.48 -0.04 1.21 0.75 3ijcA1 ILE 171 HG23 -0.06 0.02 -0.25 -0.04 0.93 0.60 3ijcA1 ILE 171 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 3ijcA1 ILE 172 H -0.09 0.58 0.22 -0.55 8.25 8.42 3ijcA1 ILE 172 HA -0.08 0.28 0.85 -0.75 4.18 4.47 3ijcA1 ILE 172 HB -0.19 -0.08 0.11 -0.04 1.89 1.69 3ijcA1 ILE 172 HG12 -0.14 0.03 -0.15 -0.04 1.49 1.18 3ijcA1 ILE 172 HG13 -0.14 -0.05 -0.17 -0.04 1.21 0.81 3ijcA1 ILE 172 HG23 -0.13 0.00 -0.23 -0.04 0.93 0.53 3ijcA1 ILE 172 HD13 -0.59 -0.01 -0.16 -0.04 0.88 0.08 3ijcA1 ARG 173 H -0.13 0.80 0.36 -0.55 8.46 8.93 3ijcA1 ARG 173 HA -0.12 0.19 0.96 -0.75 4.34 4.61 3ijcA1 ARG 173 HB2 -0.34 -0.06 0.09 -0.04 1.90 1.55 3ijcA1 ARG 173 HB3 -0.34 0.02 -0.07 -0.04 1.80 1.36 3ijcA1 ARG 173 HG2 0.05 0.05 -0.16 -0.04 1.67 1.57 3ijcA1 ARG 173 HG3 0.06 -0.03 -0.11 -0.04 1.67 1.55 3ijcA1 ARG 173 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.06 3ijcA1 ARG 173 HD3 -0.04 0.07 -0.17 -0.04 3.22 3.03 3ijcA1 ILE 174 H -0.16 0.80 0.30 -0.55 8.25 8.64 3ijcA1 ILE 174 HA -0.11 0.19 0.90 -0.75 4.18 4.41 3ijcA1 ILE 174 HB -0.09 -0.08 0.14 -0.04 1.89 1.81 3ijcA1 ILE 174 HG12 -0.06 0.02 -0.26 -0.04 1.49 1.14 3ijcA1 ILE 174 HG13 0.13 0.02 -0.15 -0.04 1.21 1.16 3ijcA1 ILE 174 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 3ijcA1 ILE 174 HD13 0.10 0.02 -0.20 -0.04 0.88 0.75 3ijcA1 ILE 175 H -0.20 0.80 0.28 -0.55 8.25 8.58 3ijcA1 ILE 175 HA -0.21 0.22 0.85 -0.75 4.18 4.28 3ijcA1 ILE 175 HB -0.30 0.04 0.05 -0.04 1.89 1.63 3ijcA1 ILE 175 HG12 -0.73 0.03 -0.26 -0.04 1.49 0.49 3ijcA1 ILE 175 HG13 -0.44 -0.09 -0.44 -0.04 1.21 0.19 3ijcA1 ILE 175 HG23 -0.19 0.00 -0.44 -0.04 0.93 0.26 3ijcA1 ILE 175 HD13 -0.52 -0.01 -0.16 -0.04 0.88 0.16 3ijcA1 ASN 176 H -0.08 0.61 0.20 -0.55 8.53 8.71 3ijcA1 ASN 176 HA -0.01 0.19 0.71 -0.75 4.76 4.89 3ijcA1 ASN 176 HB2 -0.01 0.07 0.11 -0.04 2.88 3.00 3ijcA1 ASN 176 HB3 -0.02 -0.08 0.22 -0.04 2.79 2.86 3ijcA1 ASN 176 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 3ijcA1 ASN 176 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 3ijcA1 PRO 177 HA -0.02 0.09 0.23 -0.51 4.44 4.23 3ijcA1 PRO 177 HB2 0.25 0.05 -0.14 -0.04 2.28 2.39 3ijcA1 PRO 177 HB3 0.10 0.01 -0.09 -0.04 2.02 2.00 3ijcA1 PRO 177 HG2 0.17 0.04 -0.06 -0.04 2.03 2.15 3ijcA1 PRO 177 HG3 0.36 -0.01 -0.27 -0.04 2.03 2.07 3ijcA1 PRO 177 HD2 0.05 0.19 0.25 -0.04 3.68 4.13 3ijcA1 PRO 177 HD3 0.00 0.19 0.28 -0.04 3.65 4.08 3ijcA1 ILE 178 H 0.00 0.10 -0.24 -0.55 8.25 7.56 3ijcA1 ILE 178 HA -0.01 0.15 0.58 -0.75 4.18 4.15 3ijcA1 ILE 178 HB -0.05 -0.07 0.06 -0.04 1.89 1.79 3ijcA1 ILE 178 HG12 -0.07 0.04 0.00 -0.04 1.49 1.42 3ijcA1 ILE 178 HG13 -0.07 -0.04 0.05 -0.04 1.21 1.11 3ijcA1 ILE 178 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 3ijcA1 ILE 178 HD13 -0.39 0.01 0.02 -0.04 0.88 0.48 3ijcA1 THR 179 H -0.01 0.04 -0.11 -0.55 8.28 7.65 3ijcA1 THR 179 HA -0.01 0.23 0.56 -0.75 4.39 4.41 3ijcA1 THR 179 HB 0.00 0.05 0.08 -0.04 4.32 4.41 3ijcA1 THR 179 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.12 3ijcA1 MET 180 H -0.01 0.21 -0.29 -0.55 8.47 7.83 3ijcA1 MET 180 HA -0.02 0.05 0.12 -0.75 4.52 3.90 3ijcA1 MET 180 HB2 0.03 0.19 -0.02 -0.04 2.15 2.31 3ijcA1 MET 180 HB3 0.08 -0.10 -0.13 -0.04 2.03 1.84 3ijcA1 MET 180 HG2 -0.01 0.07 -0.45 -0.04 2.63 2.20 3ijcA1 MET 180 HG3 -0.01 -0.09 -0.56 -0.04 2.56 1.86 3ijcA1 MET 180 HE3 -0.04 -0.01 -0.14 -0.04 2.10 1.88 3ijcA1 GLN 181 H -0.00 -0.06 -0.38 -0.55 8.47 7.48 3ijcA1 GLN 181 HA 0.05 0.13 0.57 -0.75 4.36 4.35 3ijcA1 GLN 181 HB2 -0.01 -0.12 0.00 -0.04 2.15 1.98 3ijcA1 GLN 181 HB3 0.00 0.12 -0.10 -0.04 2.02 1.99 3ijcA1 GLN 181 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 3ijcA1 GLN 181 HG3 0.01 0.02 -0.07 -0.04 2.39 2.31 3ijcA1 GLN 181 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3ijcA1 GLN 181 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 3ijcA1 CYS 182 H 0.03 0.17 0.13 -0.55 8.50 8.28 3ijcA1 CYS 182 HA -0.22 0.14 0.79 -0.75 4.58 4.54 3ijcA1 CYS 182 HB2 -0.34 0.00 0.01 -0.04 2.97 2.60 3ijcA1 CYS 182 HB3 0.02 -0.01 0.12 -0.04 2.97 3.06 3ijcA1 ILE 183 H -0.11 0.82 0.39 -0.55 8.25 8.80 3ijcA1 ILE 183 HA -0.04 0.14 0.60 -0.75 4.18 4.13 3ijcA1 ILE 183 HB -0.03 0.01 0.05 -0.04 1.89 1.88 3ijcA1 ILE 183 HG12 -0.07 0.16 -0.07 -0.04 1.49 1.47 3ijcA1 ILE 183 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.02 3ijcA1 ILE 183 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 3ijcA1 ILE 183 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.68 3ijcA1 LYS 184 H -0.12 0.29 0.22 -0.55 8.42 8.26 3ijcA1 LYS 184 HA -0.14 0.11 0.46 -0.75 4.32 3.99 3ijcA1 LYS 184 HB2 -0.38 0.03 0.10 -0.04 1.87 1.58 3ijcA1 LYS 184 HB3 -0.16 0.18 -0.03 -0.04 1.79 1.74 3ijcA1 LYS 184 HG2 -0.12 -0.13 -0.15 -0.04 1.46 1.02 3ijcA1 LYS 184 HG3 -0.31 -0.02 -0.21 -0.04 1.46 0.88 3ijcA1 LYS 184 HD2 -0.10 0.05 -0.07 -0.04 1.69 1.52 3ijcA1 LYS 184 HD3 -0.06 0.03 -0.11 -0.04 1.68 1.49 3ijcA1 LYS 184 HE2 0.03 -0.10 -0.05 -0.04 2.99 2.82 3ijcA1 LYS 184 HE3 0.14 -0.06 -0.04 -0.04 2.99 3.00 3ijcA1 HIS 185 H -0.62 0.30 0.20 -0.55 8.41 7.74 3ijcA1 HIS 185 HA -0.39 0.26 0.93 -0.75 4.63 4.68 3ijcA1 HIS 185 HB2 -0.17 0.08 0.05 -0.04 3.26 3.18 3ijcA1 HIS 185 HB3 -0.17 -0.06 -0.17 -0.04 3.20 2.76 3ijcA1 HIS 185 HD2 -0.10 -0.03 -0.39 -0.04 6.97 6.40 3ijcA1 HIS 185 HE1 -0.06 0.02 -0.04 -0.04 7.75 7.63 3ijcA1 TYR 186 H -0.17 0.49 0.29 -0.55 8.29 8.35 3ijcA1 TYR 186 HA -0.26 0.23 0.94 -0.75 4.56 4.71 3ijcA1 TYR 186 HB2 -1.03 -0.09 -0.01 -0.04 3.06 1.89 3ijcA1 TYR 186 HB3 -1.50 0.05 -0.11 -0.04 2.98 1.39 3ijcA1 TYR 186 HD2 -0.32 0.02 -0.14 -0.04 7.15 6.66 3ijcA1 TYR 186 HE2 -0.10 0.01 -0.15 -0.04 6.85 6.57 3ijcA1 VAL 187 H 0.09 0.31 0.14 -0.55 8.24 8.23 3ijcA1 VAL 187 HA 0.07 0.17 0.95 -0.75 4.13 4.56 3ijcA1 VAL 187 HB 0.12 0.05 0.07 -0.04 2.12 2.32 3ijcA1 VAL 187 HG13 0.08 0.04 -0.17 -0.04 0.97 0.88 3ijcA1 VAL 187 HG23 0.14 -0.01 -0.18 -0.04 0.95 0.87 3ijcA1 GLY 188 H 0.15 0.18 0.10 -0.55 8.43 8.31 3ijcA1 GLY 188 HA2 0.25 0.17 0.60 -0.51 4.01 4.52 3ijcA1 GLY 188 HA3 0.16 -0.06 0.38 -0.51 4.01 3.98 3ijcA1 HIS 189 H -0.05 0.08 0.11 -0.55 8.41 8.00 3ijcA1 HIS 189 HA 0.04 0.30 0.80 -0.75 4.63 5.01 3ijcA1 HIS 189 HB2 0.01 -0.07 0.05 -0.04 3.26 3.21 3ijcA1 HIS 189 HB3 0.00 0.05 0.11 -0.04 3.20 3.32 3ijcA1 HIS 189 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.85 3ijcA1 HIS 189 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.66 3ijcA1 GLY 190 H 0.09 -0.04 0.03 -0.55 8.43 7.97 3ijcA1 GLY 190 HA2 0.05 0.15 0.29 -0.51 4.01 3.99 3ijcA1 GLY 190 HA3 0.05 0.15 0.49 -0.51 4.01 4.20 3ijcA1 ASN 191 H 0.06 -0.07 0.02 -0.55 8.53 7.99 3ijcA1 ASN 191 HA 0.02 0.22 0.66 -0.75 4.76 4.90 3ijcA1 ASN 191 HB2 0.05 -0.13 -0.02 -0.04 2.88 2.74 3ijcA1 ASN 191 HB3 0.03 -0.00 -0.02 -0.04 2.79 2.76 3ijcA1 ASN 191 HD21 0.10 0.13 -0.15 -0.04 7.03 7.06 3ijcA1 ASN 191 HD22 0.10 -0.12 -0.08 -0.04 7.74 7.60 3ijcA1 ALA 192 H 0.03 0.10 0.14 -0.55 8.40 8.12 3ijcA1 ALA 192 HA -0.02 0.16 0.12 -0.75 4.34 3.84 3ijcA1 ALA 192 HB3 0.09 0.01 0.06 -0.04 1.41 1.54 3ijcA1 ILE 193 H -0.03 0.50 0.21 -0.55 8.25 8.38 3ijcA1 ILE 193 HA 0.06 0.18 1.00 -0.75 4.18 4.67 3ijcA1 ILE 193 HB 0.01 -0.11 0.06 -0.04 1.89 1.82 3ijcA1 ILE 193 HG12 0.07 0.01 -0.12 -0.04 1.49 1.41 3ijcA1 ILE 193 HG13 0.04 0.07 -0.12 -0.04 1.21 1.16 3ijcA1 ILE 193 HG23 0.04 0.00 -0.19 -0.04 0.93 0.74 3ijcA1 ILE 193 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 3ijcA1 ASN 194 H 0.09 0.51 0.31 -0.55 8.53 8.89 3ijcA1 ASN 194 HA 0.20 0.10 0.66 -0.75 4.76 4.97 3ijcA1 ASN 194 HB2 0.10 0.11 0.03 -0.04 2.88 3.07 3ijcA1 ASN 194 HB3 0.21 0.11 0.11 -0.04 2.79 3.17 3ijcA1 ASN 194 HD21 0.06 -0.15 -0.09 -0.04 7.03 6.81 3ijcA1 ASN 194 HD22 0.05 0.61 -0.09 -0.04 7.74 8.27 3ijcA1 GLU 195 H 0.08 0.18 0.08 -0.55 8.60 8.40 3ijcA1 GLU 195 HA 0.08 0.14 0.51 -0.75 4.29 4.26 3ijcA1 GLU 195 HB2 0.07 0.31 -0.17 -0.04 2.09 2.25 3ijcA1 GLU 195 HB3 0.03 -0.17 -0.14 -0.04 1.99 1.66 3ijcA1 GLU 195 HG2 -0.01 -0.11 0.10 -0.04 2.34 2.28 3ijcA1 GLU 195 HG3 0.01 0.00 -0.14 -0.04 2.34 2.17 3ijcA1 LEU 196 H 0.02 0.27 0.09 -0.55 8.37 8.20 3ijcA1 LEU 196 HA -0.05 0.35 0.75 -0.75 4.35 4.65 3ijcA1 LEU 196 HB2 -0.05 0.00 -0.16 -0.04 1.64 1.39 3ijcA1 LEU 196 HB3 -0.16 0.01 -0.14 -0.04 1.64 1.31 3ijcA1 LEU 196 HG -0.02 -0.08 -0.48 -0.04 1.64 1.02 3ijcA1 LEU 196 HD13 -0.09 0.00 -0.44 -0.04 0.93 0.37 3ijcA1 LEU 196 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 3ijcA1 LYS 197 H -0.07 0.61 0.25 -0.55 8.42 8.67 3ijcA1 LYS 197 HA 0.08 0.16 0.73 -0.75 4.32 4.53 3ijcA1 LYS 197 HB2 0.05 -0.12 -0.03 -0.04 1.87 1.74 3ijcA1 LYS 197 HB3 0.25 0.07 0.02 -0.04 1.79 2.10 3ijcA1 LYS 197 HG2 0.03 -0.06 -0.50 -0.04 1.46 0.89 3ijcA1 LYS 197 HG3 0.05 0.08 -0.04 -0.04 1.46 1.51 3ijcA1 LYS 197 HD2 0.13 -0.04 0.17 -0.04 1.69 1.91 3ijcA1 LYS 197 HD3 0.08 0.08 0.29 -0.04 1.68 2.09 3ijcA1 LYS 197 HE2 0.04 -0.01 0.19 -0.04 2.99 3.16 3ijcA1 LYS 197 HE3 0.02 -0.03 0.15 -0.04 2.99 3.08 3ijcA1 PHE 198 H 0.31 0.18 0.16 -0.55 8.34 8.44 3ijcA1 PHE 198 HA 0.18 0.22 1.00 -0.75 4.62 5.26 3ijcA1 PHE 198 HB2 0.07 0.03 0.14 -0.04 3.15 3.35 3ijcA1 PHE 198 HB3 0.07 0.11 0.02 -0.04 3.06 3.22 3ijcA1 PHE 198 HD2 0.03 -0.00 -0.26 -0.04 7.28 7.01 3ijcA1 PHE 198 HE2 -0.03 0.03 -0.24 -0.04 7.38 7.10 3ijcA1 PHE 198 HZ -0.04 -0.06 -0.19 -0.04 7.32 6.99 3ijcA1 HIS 199 H 0.19 0.60 0.33 -0.55 8.41 8.99 3ijcA1 HIS 199 HA -1.43 0.02 0.46 -0.75 4.63 2.92 3ijcA1 HIS 199 HB2 -0.25 0.05 0.25 -0.04 3.26 3.27 3ijcA1 HIS 199 HB3 -0.06 0.21 0.30 -0.04 3.20 3.61 3ijcA1 HIS 199 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.96 3ijcA1 HIS 199 HE1 -0.03 0.14 0.07 -0.04 7.75 7.88 3ijcA1 PRO 200 HA 0.05 0.14 0.46 -0.51 4.44 4.58 3ijcA1 PRO 200 HB2 -0.06 0.10 0.05 -0.04 2.28 2.32 3ijcA1 PRO 200 HB3 -0.06 0.02 0.13 -0.04 2.02 2.07 3ijcA1 PRO 200 HG2 -0.33 0.00 -0.21 -0.04 2.03 1.44 3ijcA1 PRO 200 HG3 -0.23 0.20 -0.06 -0.04 2.03 1.89 3ijcA1 PRO 200 HD2 -1.33 -0.03 0.23 -0.04 3.68 2.51 3ijcA1 PRO 200 HD3 -0.50 0.15 0.20 -0.04 3.65 3.46 3ijcA1 ARG 201 H 0.36 -0.03 -0.22 -0.55 8.46 8.01 3ijcA1 ARG 201 HA 0.12 0.25 0.89 -0.75 4.34 4.84 3ijcA1 ARG 201 HB2 0.26 -0.02 0.02 -0.04 1.90 2.13 3ijcA1 ARG 201 HB3 0.10 -0.01 0.08 -0.04 1.80 1.92 3ijcA1 ARG 201 HG2 0.02 -0.07 -0.25 -0.04 1.67 1.33 3ijcA1 ARG 201 HG3 0.09 0.12 0.01 -0.04 1.67 1.84 3ijcA1 ARG 201 HD2 0.05 -0.01 0.02 -0.04 3.22 3.23 3ijcA1 ARG 201 HD3 0.02 0.07 -0.10 -0.04 3.22 3.17 3ijcA1 ASP 202 H 0.40 0.03 -0.15 -0.55 8.40 8.13 3ijcA1 ASP 202 HA 0.07 0.28 0.95 -0.75 4.63 5.18 3ijcA1 ASP 202 HB2 -0.18 0.07 -0.04 -0.04 2.71 2.52 3ijcA1 ASP 202 HB3 -0.34 -0.05 0.20 -0.04 2.70 2.48 3ijcA1 PRO 203 HA 0.12 0.18 0.37 -0.51 4.44 4.60 3ijcA1 PRO 203 HB2 0.09 0.08 0.07 -0.04 2.28 2.48 3ijcA1 PRO 203 HB3 0.25 0.05 0.09 -0.04 2.02 2.37 3ijcA1 PRO 203 HG2 0.12 -0.04 0.01 -0.04 2.03 2.08 3ijcA1 PRO 203 HG3 0.15 0.09 0.02 -0.04 2.03 2.25 3ijcA1 PRO 203 HD2 0.10 0.09 0.27 -0.04 3.68 4.10 3ijcA1 PRO 203 HD3 0.15 0.29 0.02 -0.04 3.65 4.07 3ijcA1 ASN 204 H 0.15 0.08 -0.38 -0.55 8.53 7.83 3ijcA1 ASN 204 HA 0.17 0.19 0.72 -0.75 4.76 5.09 3ijcA1 ASN 204 HB2 0.18 0.08 0.00 -0.04 2.88 3.11 3ijcA1 ASN 204 HB3 0.08 -0.33 0.15 -0.04 2.79 2.64 3ijcA1 ASN 204 HD21 0.11 -0.05 -0.02 -0.04 7.03 7.03 3ijcA1 ASN 204 HD22 0.11 0.03 -0.08 -0.04 7.74 7.76 3ijcA1 LEU 205 H 0.21 0.44 -0.15 -0.55 8.37 8.33 3ijcA1 LEU 205 HA 0.10 0.34 0.85 -0.75 4.35 4.89 3ijcA1 LEU 205 HB2 0.07 -0.01 0.25 -0.04 1.64 1.91 3ijcA1 LEU 205 HB3 0.15 0.01 0.03 -0.04 1.64 1.78 3ijcA1 LEU 205 HG 0.02 -0.10 -0.03 -0.04 1.64 1.50 3ijcA1 LEU 205 HD13 -0.17 0.00 0.01 -0.04 0.93 0.72 3ijcA1 LEU 205 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.74 3ijcA1 LEU 206 H 0.10 0.65 0.37 -0.55 8.37 8.94 3ijcA1 LEU 206 HA -0.27 0.24 0.92 -0.75 4.35 4.49 3ijcA1 LEU 206 HB2 -0.52 0.03 -0.14 -0.04 1.64 0.97 3ijcA1 LEU 206 HB3 -0.10 -0.05 0.05 -0.04 1.64 1.51 3ijcA1 LEU 206 HG -0.18 -0.02 -0.46 -0.04 1.64 0.95 3ijcA1 LEU 206 HD13 -0.95 0.03 -0.19 -0.04 0.93 -0.22 3ijcA1 LEU 206 HD23 -0.30 -0.02 -0.19 -0.04 0.89 0.35 3ijcA1 LEU 207 H 0.02 0.82 0.35 -0.55 8.37 9.02 3ijcA1 LEU 207 HA 0.06 0.26 0.96 -0.75 4.35 4.87 3ijcA1 LEU 207 HB2 -0.11 -0.03 -0.02 -0.04 1.64 1.44 3ijcA1 LEU 207 HB3 -0.10 0.00 0.10 -0.04 1.64 1.60 3ijcA1 LEU 207 HG -0.13 0.03 -0.32 -0.04 1.64 1.18 3ijcA1 LEU 207 HD13 -0.21 0.02 -0.18 -0.04 0.93 0.52 3ijcA1 LEU 207 HD23 -0.43 -0.01 -0.23 -0.04 0.89 0.18 3ijcA1 SER 208 H 0.11 0.66 0.36 -0.55 8.46 9.05 3ijcA1 SER 208 HA 0.02 0.36 0.98 -0.75 4.49 5.10 3ijcA1 SER 208 HB2 0.11 0.01 -0.01 -0.04 3.95 4.02 3ijcA1 SER 208 HB3 0.11 -0.01 -0.07 -0.04 3.93 3.92 3ijcA1 VAL 209 H 0.03 0.56 0.27 -0.55 8.24 8.56 3ijcA1 VAL 209 HA 0.00 0.21 1.04 -0.75 4.13 4.63 3ijcA1 VAL 209 HB -0.02 0.00 -0.07 -0.04 2.12 1.99 3ijcA1 VAL 209 HG13 -0.03 0.02 -0.42 -0.04 0.97 0.49 3ijcA1 VAL 209 HG23 0.02 0.02 -0.44 -0.04 0.95 0.51 3ijcA1 SER 210 H 0.02 0.45 0.27 -0.55 8.46 8.66 3ijcA1 SER 210 HA 0.06 0.24 1.28 -0.75 4.49 5.31 3ijcA1 SER 210 HB2 0.06 0.03 -0.18 -0.04 3.95 3.82 3ijcA1 SER 210 HB3 0.04 0.02 0.04 -0.04 3.93 3.99 3ijcA1 LYS 211 H 0.06 0.85 0.30 -0.55 8.42 9.08 3ijcA1 LYS 211 HA 0.06 -0.01 0.57 -0.75 4.32 4.19 3ijcA1 LYS 211 HB2 0.07 0.06 0.15 -0.04 1.87 2.11 3ijcA1 LYS 211 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 3ijcA1 LYS 211 HG2 0.05 0.02 -0.05 -0.04 1.46 1.45 3ijcA1 LYS 211 HG3 0.05 -0.03 0.12 -0.04 1.46 1.57 3ijcA1 LYS 211 HD2 0.08 0.03 0.05 -0.04 1.69 1.81 3ijcA1 LYS 211 HD3 0.05 -0.07 0.06 -0.04 1.68 1.68 3ijcA1 LYS 211 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 3ijcA1 LYS 211 HE3 0.05 -0.02 0.04 -0.04 2.99 3.02 3ijcA1 ASP 212 H 0.05 0.07 -0.44 -0.55 8.40 7.53 3ijcA1 ASP 212 HA -0.11 0.21 0.53 -0.75 4.63 4.51 3ijcA1 ASP 212 HB2 -0.04 0.08 0.09 -0.04 2.71 2.80 3ijcA1 ASP 212 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 3ijcA1 HIS 213 H 0.18 0.30 -0.51 -0.55 8.41 7.84 3ijcA1 HIS 213 HA 0.03 0.08 0.15 -0.75 4.63 4.14 3ijcA1 HIS 213 HB2 0.04 0.08 0.09 -0.04 3.26 3.43 3ijcA1 HIS 213 HB3 0.08 0.17 -0.04 -0.04 3.20 3.36 3ijcA1 HIS 213 HD2 -0.00 0.11 -0.48 -0.04 6.97 6.55 3ijcA1 HIS 213 HE1 -0.00 0.02 -0.12 -0.04 7.75 7.60 3ijcA1 ALA 214 H 0.07 -0.03 -0.37 -0.55 8.40 7.52 3ijcA1 ALA 214 HA 0.03 0.34 1.06 -0.75 4.34 5.02 3ijcA1 ALA 214 HB3 -0.04 0.00 -0.11 -0.04 1.41 1.22 3ijcA1 LEU 215 H -0.12 0.59 0.37 -0.55 8.37 8.67 3ijcA1 LEU 215 HA -0.04 0.25 0.99 -0.75 4.35 4.79 3ijcA1 LEU 215 HB2 -0.30 -0.07 0.09 -0.04 1.64 1.31 3ijcA1 LEU 215 HB3 -0.17 0.05 0.03 -0.04 1.64 1.50 3ijcA1 LEU 215 HG -0.07 -0.01 0.00 -0.04 1.64 1.51 3ijcA1 LEU 215 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.69 3ijcA1 LEU 215 HD23 -0.21 -0.00 -0.13 -0.04 0.89 0.50 3ijcA1 ARG 216 H -0.01 0.65 0.31 -0.55 8.46 8.85 3ijcA1 ARG 216 HA -0.22 0.27 0.98 -0.75 4.34 4.61 3ijcA1 ARG 216 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.81 3ijcA1 ARG 216 HB3 -0.87 0.04 -0.02 -0.04 1.80 0.92 3ijcA1 ARG 216 HG2 -0.35 0.06 0.00 -0.04 1.67 1.33 3ijcA1 ARG 216 HG3 -0.15 -0.04 -0.48 -0.04 1.67 0.95 3ijcA1 ARG 216 HD2 0.09 -0.04 -0.11 -0.04 3.22 3.12 3ijcA1 ARG 216 HD3 -0.20 0.05 -0.08 -0.04 3.22 2.94 3ijcA1 LEU 217 H -0.25 0.68 0.30 -0.55 8.37 8.56 3ijcA1 LEU 217 HA 0.01 0.30 1.06 -0.75 4.35 4.97 3ijcA1 LEU 217 HB2 0.21 -0.01 -0.06 -0.04 1.64 1.74 3ijcA1 LEU 217 HB3 0.05 -0.10 0.13 -0.04 1.64 1.68 3ijcA1 LEU 217 HG 0.05 0.00 -0.30 -0.04 1.64 1.35 3ijcA1 LEU 217 HD13 0.22 0.02 -0.22 -0.04 0.93 0.91 3ijcA1 LEU 217 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 3ijcA1 TRP 218 H 0.18 0.89 0.37 -0.55 7.97 8.86 3ijcA1 TRP 218 HA -0.18 0.17 1.08 -0.75 4.62 4.94 3ijcA1 TRP 218 HB2 -0.31 -0.04 0.01 -0.04 3.23 2.85 3ijcA1 TRP 218 HB3 -0.51 0.05 -0.12 -0.04 3.23 2.61 3ijcA1 TRP 218 HD1 -0.16 0.21 -0.13 -0.04 7.22 7.10 3ijcA1 TRP 218 HE1 -0.10 -0.04 -0.14 -0.04 10.20 9.88 3ijcA1 TRP 218 HE3 -0.36 0.07 -0.35 -0.04 7.59 6.91 3ijcA1 TRP 218 HZ2 -0.06 -0.08 -0.21 -0.04 7.44 7.05 3ijcA1 TRP 218 HZ3 0.00 0.07 -0.12 -0.04 7.13 7.04 3ijcA1 TRP 218 HH2 -0.02 0.24 -0.31 -0.04 7.19 7.06 3ijcA1 ASN 219 H -0.05 0.78 0.32 -0.55 8.53 9.03 3ijcA1 ASN 219 HA -0.06 0.28 0.97 -0.75 4.76 5.20 3ijcA1 ASN 219 HB2 -0.25 0.05 0.01 -0.04 2.88 2.65 3ijcA1 ASN 219 HB3 -0.26 0.01 0.20 -0.04 2.79 2.70 3ijcA1 ASN 219 HD21 -1.96 0.04 -0.12 -0.04 7.03 4.95 3ijcA1 ASN 219 HD22 -0.75 0.06 -0.11 -0.04 7.74 6.90 3ijcA1 ILE 220 H 0.04 0.76 0.28 -0.55 8.25 8.78 3ijcA1 ILE 220 HA 0.06 0.10 0.43 -0.75 4.18 4.02 3ijcA1 ILE 220 HB 0.20 -0.00 0.07 -0.04 1.89 2.11 3ijcA1 ILE 220 HG12 0.24 0.14 0.06 -0.04 1.49 1.89 3ijcA1 ILE 220 HG13 0.13 -0.06 -0.15 -0.04 1.21 1.09 3ijcA1 ILE 220 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 3ijcA1 ILE 220 HD13 0.20 0.01 -0.10 -0.04 0.88 0.96 3ijcA1 GLN 221 H -0.00 0.02 -0.15 -0.55 8.47 7.79 3ijcA1 GLN 221 HA 0.07 0.13 0.84 -0.75 4.36 4.64 3ijcA1 GLN 221 HB2 0.13 -0.07 0.09 -0.04 2.15 2.26 3ijcA1 GLN 221 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 3ijcA1 GLN 221 HG2 0.10 0.12 -0.21 -0.04 2.40 2.37 3ijcA1 GLN 221 HG3 0.07 -0.01 0.04 -0.04 2.39 2.46 3ijcA1 GLN 221 HE21 0.16 0.01 -0.02 -0.04 6.97 7.08 3ijcA1 GLN 221 HE22 0.41 0.06 -0.02 -0.04 7.69 8.10 3ijcA1 THR 222 H -0.09 0.00 -0.09 -0.55 8.28 7.55 3ijcA1 THR 222 HA 0.02 0.22 0.79 -0.75 4.39 4.66 3ijcA1 THR 222 HB 0.02 0.15 0.21 -0.04 4.32 4.65 3ijcA1 THR 222 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.17 3ijcA1 ASP 223 H 0.05 0.04 -0.20 -0.55 8.40 7.74 3ijcA1 ASP 223 HA 0.25 -0.03 0.27 -0.75 4.63 4.36 3ijcA1 ASP 223 HB2 0.12 0.18 -0.03 -0.04 2.71 2.93 3ijcA1 ASP 223 HB3 0.24 -0.05 0.14 -0.04 2.70 2.99 3ijcA1 THR 224 H -0.06 0.30 0.09 -0.55 8.28 8.07 3ijcA1 THR 224 HA -0.04 0.21 0.85 -0.75 4.39 4.65 3ijcA1 THR 224 HB -0.78 0.05 -0.15 -0.04 4.32 3.41 3ijcA1 THR 224 HG23 -0.46 0.07 -0.13 -0.04 1.22 0.66 3ijcA1 LEU 225 H -0.02 0.23 0.09 -0.55 8.37 8.12 3ijcA1 LEU 225 HA -0.59 0.08 0.75 -0.75 4.35 3.83 3ijcA1 LEU 225 HB2 -0.48 0.03 0.07 -0.04 1.64 1.22 3ijcA1 LEU 225 HB3 -0.21 0.03 0.12 -0.04 1.64 1.54 3ijcA1 LEU 225 HG -0.44 -0.04 -0.31 -0.04 1.64 0.82 3ijcA1 LEU 225 HD13 -1.39 0.04 -0.08 -0.04 0.93 -0.55 3ijcA1 LEU 225 HD23 -0.40 0.00 -0.08 -0.04 0.89 0.37 3ijcA1 VAL 226 H -0.26 0.56 0.32 -0.55 8.24 8.32 3ijcA1 VAL 226 HA 0.16 0.14 0.42 -0.75 4.13 4.10 3ijcA1 VAL 226 HB -0.06 0.01 0.00 -0.04 2.12 2.02 3ijcA1 VAL 226 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 3ijcA1 VAL 226 HG23 -0.13 -0.01 -0.11 -0.04 0.95 0.67 3ijcA1 ALA 227 H -0.29 0.36 0.21 -0.55 8.40 8.13 3ijcA1 ALA 227 HA -0.33 0.21 0.73 -0.75 4.34 4.20 3ijcA1 ALA 227 HB3 -0.48 0.01 -0.11 -0.04 1.41 0.78 3ijcA1 ILE 228 H -0.48 0.74 0.30 -0.55 8.25 8.26 3ijcA1 ILE 228 HA -0.35 0.22 0.95 -0.75 4.18 4.24 3ijcA1 ILE 228 HB -0.31 -0.03 0.15 -0.04 1.89 1.66 3ijcA1 ILE 228 HG12 -0.33 -0.01 -0.08 -0.04 1.49 1.04 3ijcA1 ILE 228 HG13 -0.34 -0.09 -0.29 -0.04 1.21 0.46 3ijcA1 ILE 228 HG23 -0.20 -0.00 -0.15 -0.04 0.93 0.53 3ijcA1 ILE 228 HD13 -0.19 0.01 -0.10 -0.04 0.88 0.56 3ijcA1 PHE 229 H -0.19 0.76 0.24 -0.55 8.34 8.59 3ijcA1 PHE 229 HA -0.51 0.25 0.99 -0.75 4.62 4.59 3ijcA1 PHE 229 HB2 -0.96 -0.10 0.17 -0.04 3.15 2.21 3ijcA1 PHE 229 HB3 -2.46 0.03 -0.02 -0.04 3.06 0.57 3ijcA1 PHE 229 HD2 -0.33 0.04 -0.21 -0.04 7.28 6.73 3ijcA1 PHE 229 HE2 -0.05 0.00 -0.20 -0.04 7.38 7.10 3ijcA1 PHE 229 HZ -0.03 0.01 -0.17 -0.04 7.32 7.09 3ijcA1 GLY 230 H -0.17 0.77 0.25 -0.55 8.43 8.73 3ijcA1 GLY 230 HA2 0.09 -0.00 0.53 -0.51 4.01 4.12 3ijcA1 GLY 230 HA3 -0.06 0.05 0.13 -0.51 4.01 3.63 3ijcA1 GLY 231 H 0.07 0.30 0.09 -0.55 8.43 8.34 3ijcA1 GLY 231 HA2 0.06 0.07 0.22 -0.51 4.01 3.86 3ijcA1 GLY 231 HA3 0.06 0.14 0.86 -0.51 4.01 4.56 3ijcA1 VAL 232 H 0.41 0.11 0.18 -0.55 8.24 8.39 3ijcA1 VAL 232 HA -0.02 0.03 0.23 -0.75 4.13 3.62 3ijcA1 VAL 232 HB -0.79 -0.01 0.10 -0.04 2.12 1.38 3ijcA1 VAL 232 HG13 0.11 0.01 -0.12 -0.04 0.97 0.93 3ijcA1 VAL 232 HG23 -0.24 -0.01 0.08 -0.04 0.95 0.74 3ijcA1 GLU 233 H -0.31 0.70 0.06 -0.55 8.60 8.51 3ijcA1 GLU 233 HA -0.02 0.24 0.81 -0.75 4.29 4.56 3ijcA1 GLU 233 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 3ijcA1 GLU 233 HB3 0.01 -0.02 0.21 -0.04 1.99 2.14 3ijcA1 GLU 233 HG2 0.12 -0.10 -0.47 -0.04 2.34 1.85 3ijcA1 GLU 233 HG3 0.26 -0.05 -0.05 -0.04 2.34 2.46 3ijcA1 GLY 234 H 0.06 0.25 -0.40 -0.55 8.43 7.79 3ijcA1 GLY 234 HA2 0.26 0.09 0.54 -0.51 4.01 4.39 3ijcA1 GLY 234 HA3 0.28 -0.11 0.24 -0.51 4.01 3.91 3ijcA1 HIS 235 H 0.26 0.11 0.11 -0.55 8.41 8.36 3ijcA1 HIS 235 HA 0.04 0.00 0.38 -0.75 4.63 4.30 3ijcA1 HIS 235 HB2 0.09 0.22 0.15 -0.04 3.26 3.68 3ijcA1 HIS 235 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.13 3ijcA1 HIS 235 HD2 0.28 0.04 -0.04 -0.04 6.97 7.20 3ijcA1 HIS 235 HE1 0.09 0.22 -0.26 -0.04 7.75 7.75 3ijcA1 ARG 236 H 0.00 0.04 0.15 -0.55 8.46 8.10 3ijcA1 ARG 236 HA -0.03 0.23 0.78 -0.75 4.34 4.56 3ijcA1 ARG 236 HB2 -0.08 -0.06 0.06 -0.04 1.90 1.78 3ijcA1 ARG 236 HB3 -0.05 -0.00 0.17 -0.04 1.80 1.88 3ijcA1 ARG 236 HG2 -0.02 0.08 -0.05 -0.04 1.67 1.64 3ijcA1 ARG 236 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 3ijcA1 ARG 236 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.13 3ijcA1 ARG 236 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 3ijcA1 ASP 237 H -0.26 0.17 -0.09 -0.55 8.40 7.67 3ijcA1 ASP 237 HA -0.78 0.19 0.43 -0.75 4.63 3.72 3ijcA1 ASP 237 HB2 -0.20 0.11 -0.31 -0.04 2.71 2.28 3ijcA1 ASP 237 HB3 -0.22 -0.21 -0.14 -0.04 2.70 2.09 3ijcA1 GLU 238 H -0.17 0.13 0.13 -0.55 8.60 8.14 3ijcA1 GLU 238 HA 0.06 0.10 0.38 -0.75 4.29 4.07 3ijcA1 GLU 238 HB2 -0.23 -0.12 0.05 -0.04 2.09 1.75 3ijcA1 GLU 238 HB3 -0.05 0.12 -0.08 -0.04 1.99 1.94 3ijcA1 GLU 238 HG2 0.03 0.17 0.23 -0.04 2.34 2.73 3ijcA1 GLU 238 HG3 -0.11 -0.04 0.15 -0.04 2.34 2.30 3ijcA1 VAL 239 H -0.01 0.45 0.19 -0.55 8.24 8.32 3ijcA1 VAL 239 HA -0.28 0.08 0.81 -0.75 4.13 3.99 3ijcA1 VAL 239 HB -0.04 -0.13 0.02 -0.04 2.12 1.93 3ijcA1 VAL 239 HG13 -0.19 -0.00 -0.03 -0.04 0.97 0.70 3ijcA1 VAL 239 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.65 3ijcA1 LEU 240 H -0.10 0.52 0.42 -0.55 8.37 8.67 3ijcA1 LEU 240 HA 0.10 0.12 0.79 -0.75 4.35 4.61 3ijcA1 LEU 240 HB2 0.03 0.19 0.07 -0.04 1.64 1.88 3ijcA1 LEU 240 HB3 0.20 0.05 0.02 -0.04 1.64 1.86 3ijcA1 LEU 240 HG -0.12 -0.10 -0.18 -0.04 1.64 1.20 3ijcA1 LEU 240 HD13 -0.12 0.01 -0.25 -0.04 0.93 0.53 3ijcA1 LEU 240 HD23 0.17 0.02 -0.12 -0.04 0.89 0.92 3ijcA1 SER 241 H -0.02 0.33 0.21 -0.55 8.46 8.43 3ijcA1 SER 241 HA 0.00 0.15 0.56 -0.75 4.49 4.46 3ijcA1 SER 241 HB2 -0.03 0.30 -0.42 -0.04 3.95 3.75 3ijcA1 SER 241 HB3 -0.02 -0.11 -0.30 -0.04 3.93 3.46 3ijcA1 ALA 242 H -0.01 0.38 0.20 -0.55 8.40 8.43 3ijcA1 ALA 242 HA 0.04 0.22 0.47 -0.75 4.34 4.31 3ijcA1 ALA 242 HB3 -0.04 -0.01 -0.07 -0.04 1.41 1.25 3ijcA1 ASP 243 H 0.08 0.53 0.24 -0.55 8.40 8.71 3ijcA1 ASP 243 HA 0.10 0.10 0.67 -0.75 4.63 4.75 3ijcA1 ASP 243 HB2 0.10 0.26 -0.22 -0.04 2.71 2.81 3ijcA1 ASP 243 HB3 0.21 -0.15 -0.08 -0.04 2.70 2.64 3ijcA1 TYR 244 H 0.27 0.18 0.14 -0.55 8.29 8.33 3ijcA1 TYR 244 HA 0.06 0.15 0.88 -0.75 4.56 4.90 3ijcA1 TYR 244 HB2 -0.01 0.07 0.16 -0.04 3.06 3.24 3ijcA1 TYR 244 HB3 -0.15 0.01 0.12 -0.04 2.98 2.93 3ijcA1 TYR 244 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 3ijcA1 TYR 244 HE2 0.11 0.10 -0.29 -0.04 6.85 6.73 3ijcA1 ASP 245 H -0.34 0.44 0.32 -0.55 8.40 8.28 3ijcA1 ASP 245 HA -0.72 0.21 0.71 -0.75 4.63 4.08 3ijcA1 ASP 245 HB2 -0.87 0.02 0.22 -0.04 2.71 2.05 3ijcA1 ASP 245 HB3 -2.04 0.10 0.13 -0.04 2.70 0.85 3ijcA1 LEU 246 H -0.25 0.18 0.17 -0.55 8.37 7.92 3ijcA1 LEU 246 HA -0.08 0.18 0.29 -0.75 4.35 3.99 3ijcA1 LEU 246 HB2 -0.06 0.01 0.16 -0.04 1.64 1.71 3ijcA1 LEU 246 HB3 -0.10 -0.09 0.12 -0.04 1.64 1.52 3ijcA1 LEU 246 HG -0.05 0.02 -0.20 -0.04 1.64 1.37 3ijcA1 LEU 246 HD13 -0.06 0.03 0.07 -0.04 0.93 0.92 3ijcA1 LEU 246 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.83 3ijcA1 LEU 247 H -0.17 -0.03 -0.13 -0.55 8.37 7.49 3ijcA1 LEU 247 HA -0.07 0.26 0.59 -0.75 4.35 4.38 3ijcA1 LEU 247 HB2 -0.08 -0.13 -0.02 -0.04 1.64 1.37 3ijcA1 LEU 247 HB3 -0.03 0.09 0.07 -0.04 1.64 1.73 3ijcA1 LEU 247 HG -0.10 -0.12 0.02 -0.04 1.64 1.40 3ijcA1 LEU 247 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.82 3ijcA1 LEU 247 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.80 3ijcA1 GLY 248 H -0.20 0.30 -0.45 -0.55 8.43 7.52 3ijcA1 GLY 248 HA2 -0.21 0.05 0.31 -0.51 4.01 3.65 3ijcA1 GLY 248 HA3 -0.78 0.09 0.61 -0.51 4.01 3.43 3ijcA1 GLU 249 H -0.11 -0.02 -0.12 -0.55 8.60 7.80 3ijcA1 GLU 249 HA 0.07 0.24 0.67 -0.75 4.29 4.52 3ijcA1 GLU 249 HB2 -0.09 -0.05 0.03 -0.04 2.09 1.93 3ijcA1 GLU 249 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 3ijcA1 GLU 249 HG2 0.03 0.08 -0.06 -0.04 2.34 2.35 3ijcA1 GLU 249 HG3 -0.02 0.01 -0.23 -0.04 2.34 2.06 3ijcA1 LYS 250 H -0.08 0.10 0.06 -0.55 8.42 7.94 3ijcA1 LYS 250 HA 0.10 0.19 0.80 -0.75 4.32 4.66 3ijcA1 LYS 250 HB2 0.16 0.07 -0.11 -0.04 1.87 1.95 3ijcA1 LYS 250 HB3 0.05 0.03 -0.14 -0.04 1.79 1.69 3ijcA1 LYS 250 HG2 -0.29 -0.20 -0.10 -0.04 1.46 0.84 3ijcA1 LYS 250 HG3 -0.54 0.03 -0.13 -0.04 1.46 0.78 3ijcA1 LYS 250 HD2 0.05 0.08 -0.14 -0.04 1.69 1.64 3ijcA1 LYS 250 HD3 -0.07 0.02 -0.15 -0.04 1.68 1.44 3ijcA1 LYS 250 HE2 -0.99 0.03 -0.05 -0.04 2.99 1.94 3ijcA1 LYS 250 HE3 -0.14 0.06 -0.09 -0.04 2.99 2.77 3ijcA1 ILE 251 H 0.21 0.58 0.26 -0.55 8.25 8.75 3ijcA1 ILE 251 HA 0.23 0.31 0.97 -0.75 4.18 4.94 3ijcA1 ILE 251 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 3ijcA1 ILE 251 HG12 -0.54 0.03 -0.21 -0.04 1.49 0.72 3ijcA1 ILE 251 HG13 -0.06 -0.11 -0.39 -0.04 1.21 0.60 3ijcA1 ILE 251 HG23 -0.07 -0.02 -0.34 -0.04 0.93 0.46 3ijcA1 ILE 251 HD13 -0.47 0.01 -0.17 -0.04 0.88 0.21 3ijcA1 MET 252 H 0.54 0.56 0.24 -0.55 8.47 9.27 3ijcA1 MET 252 HA 0.25 0.30 1.00 -0.75 4.52 5.32 3ijcA1 MET 252 HB2 -0.33 -0.03 -0.07 -0.04 2.15 1.68 3ijcA1 MET 252 HB3 -0.27 -0.03 -0.05 -0.04 2.03 1.64 3ijcA1 MET 252 HG2 -0.24 -0.01 -0.20 -0.04 2.63 2.14 3ijcA1 MET 252 HG3 0.09 0.08 -0.23 -0.04 2.56 2.46 3ijcA1 MET 252 HE3 -0.31 -0.00 -0.18 -0.04 2.10 1.57 3ijcA1 SER 253 H 0.32 0.76 0.31 -0.55 8.46 9.31 3ijcA1 SER 253 HA 0.13 0.23 1.01 -0.75 4.49 5.11 3ijcA1 SER 253 HB2 0.20 0.04 0.12 -0.04 3.95 4.27 3ijcA1 SER 253 HB3 0.24 -0.06 -0.06 -0.04 3.93 4.01 3ijcA1 CYS 254 H 0.02 0.53 0.33 -0.55 8.50 8.83 3ijcA1 CYS 254 HA 0.21 0.36 0.91 -0.75 4.58 5.30 3ijcA1 CYS 254 HB2 0.09 0.02 0.02 -0.04 2.97 3.06 3ijcA1 CYS 254 HB3 0.14 -0.00 -0.30 -0.04 2.97 2.77 3ijcA1 GLY 255 H 0.04 0.33 0.27 -0.55 8.43 8.53 3ijcA1 GLY 255 HA2 -0.13 0.09 0.95 -0.51 4.01 4.41 3ijcA1 GLY 255 HA3 -0.23 0.10 0.39 -0.51 4.01 3.76 3ijcA1 MET 256 H -0.25 0.71 0.21 -0.55 8.47 8.60 3ijcA1 MET 256 HA -0.41 0.01 0.53 -0.75 4.52 3.90 3ijcA1 MET 256 HB2 -0.40 0.01 0.12 -0.04 2.15 1.83 3ijcA1 MET 256 HB3 -0.57 0.05 0.07 -0.04 2.03 1.53 3ijcA1 MET 256 HG2 -2.36 -0.02 0.06 -0.04 2.63 0.26 3ijcA1 MET 256 HG3 -0.79 0.04 0.01 -0.04 2.56 1.78 3ijcA1 MET 256 HE3 -0.36 0.00 0.05 -0.04 2.10 1.75 3ijcA1 ASP 257 H -0.05 0.09 -0.22 -0.55 8.40 7.67 3ijcA1 ASP 257 HA -0.06 0.22 0.56 -0.75 4.63 4.60 3ijcA1 ASP 257 HB2 -0.05 0.13 0.11 -0.04 2.71 2.85 3ijcA1 ASP 257 HB3 -0.07 -0.02 -0.04 -0.04 2.70 2.53 3ijcA1 HIS 258 H 0.23 0.17 -0.69 -0.55 8.41 7.57 3ijcA1 HIS 258 HA 0.04 0.12 0.19 -0.75 4.63 4.23 3ijcA1 HIS 258 HB2 -0.01 0.14 0.14 -0.04 3.26 3.50 3ijcA1 HIS 258 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 3ijcA1 HIS 258 HD2 -0.02 0.05 -0.19 -0.04 6.97 6.78 3ijcA1 HIS 258 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 3ijcA1 SER 259 H 0.13 -0.11 -0.58 -0.55 8.46 7.35 3ijcA1 SER 259 HA 0.03 0.36 1.15 -0.75 4.49 5.28 3ijcA1 SER 259 HB2 -0.06 0.09 -0.09 -0.04 3.95 3.84 3ijcA1 SER 259 HB3 -0.01 0.05 -0.13 -0.04 3.93 3.80 3ijcA1 LEU 260 H 0.01 0.59 0.35 -0.55 8.37 8.77 3ijcA1 LEU 260 HA 0.23 0.35 0.95 -0.75 4.35 5.12 3ijcA1 LEU 260 HB2 0.14 -0.05 0.09 -0.04 1.64 1.77 3ijcA1 LEU 260 HB3 0.41 0.01 -0.08 -0.04 1.64 1.94 3ijcA1 LEU 260 HG 0.19 0.03 -0.22 -0.04 1.64 1.59 3ijcA1 LEU 260 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 3ijcA1 LEU 260 HD23 0.36 0.01 -0.19 -0.04 0.89 1.02 3ijcA1 LYS 261 H 0.22 0.64 0.26 -0.55 8.42 8.99 3ijcA1 LYS 261 HA -0.09 0.26 1.09 -0.75 4.32 4.82 3ijcA1 LYS 261 HB2 0.01 -0.09 -0.01 -0.04 1.87 1.73 3ijcA1 LYS 261 HB3 -0.69 0.08 0.02 -0.04 1.79 1.16 3ijcA1 LYS 261 HG2 -0.30 0.08 -0.08 -0.04 1.46 1.12 3ijcA1 LYS 261 HG3 -0.23 -0.13 -0.48 -0.04 1.46 0.57 3ijcA1 LYS 261 HD2 -0.64 -0.13 -0.16 -0.04 1.69 0.72 3ijcA1 LYS 261 HD3 -0.39 0.21 -0.05 -0.04 1.68 1.40 3ijcA1 LYS 261 HE2 -0.44 -0.14 -0.25 -0.04 2.99 2.12 3ijcA1 LYS 261 HE3 -0.33 0.04 -0.77 -0.04 2.99 1.89 3ijcA1 LEU 262 H -0.08 0.61 0.26 -0.55 8.37 8.60 3ijcA1 LEU 262 HA 0.16 0.26 0.87 -0.75 4.35 4.89 3ijcA1 LEU 262 HB2 0.25 0.02 -0.05 -0.04 1.64 1.82 3ijcA1 LEU 262 HB3 0.16 -0.04 0.01 -0.04 1.64 1.73 3ijcA1 LEU 262 HG 0.16 -0.12 -0.28 -0.04 1.64 1.36 3ijcA1 LEU 262 HD13 0.42 0.03 -0.17 -0.04 0.93 1.17 3ijcA1 LEU 262 HD23 0.14 0.03 -0.17 -0.04 0.89 0.86 3ijcA1 TRP 263 H 0.33 0.75 0.32 -0.55 7.97 8.82 3ijcA1 TRP 263 HA 0.11 0.08 0.88 -0.75 4.62 4.93 3ijcA1 TRP 263 HB2 -0.28 -0.06 0.11 -0.04 3.23 2.97 3ijcA1 TRP 263 HB3 -0.01 0.04 -0.01 -0.04 3.23 3.21 3ijcA1 TRP 263 HD1 -0.04 0.09 -0.19 -0.04 7.22 7.04 3ijcA1 TRP 263 HE1 0.09 -0.02 -0.16 -0.04 10.20 10.08 3ijcA1 TRP 263 HE3 0.33 0.02 -0.15 -0.04 7.59 7.75 3ijcA1 TRP 263 HZ2 0.00 -0.05 -0.12 -0.04 7.44 7.23 3ijcA1 TRP 263 HZ3 0.11 -0.03 -0.58 -0.04 7.13 6.58 3ijcA1 TRP 263 HH2 0.01 -0.03 -0.32 -0.04 7.19 6.80 3ijcA1 ARG 264 H 0.23 0.18 0.11 -0.55 8.46 8.42 3ijcA1 ARG 264 HA 0.15 0.08 0.73 -0.75 4.34 4.55 3ijcA1 ARG 264 HB2 0.15 -0.00 0.15 -0.04 1.90 2.15 3ijcA1 ARG 264 HB3 0.11 -0.03 0.04 -0.04 1.80 1.89 3ijcA1 ARG 264 HG2 0.10 0.01 -0.04 -0.04 1.67 1.70 3ijcA1 ARG 264 HG3 0.12 -0.05 -0.00 -0.04 1.67 1.70 3ijcA1 ARG 264 HD2 0.09 -0.02 0.03 -0.04 3.22 3.28 3ijcA1 ARG 264 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.22 3ijcA1 ILE 265 H 0.13 0.84 0.36 -0.55 8.25 9.04 3ijcA1 ILE 265 HA 0.21 0.11 0.84 -0.75 4.18 4.59 3ijcA1 ILE 265 HB 0.22 0.00 0.07 -0.04 1.89 2.14 3ijcA1 ILE 265 HG12 0.17 -0.11 -0.47 -0.04 1.49 1.04 3ijcA1 ILE 265 HG13 0.19 0.14 -0.24 -0.04 1.21 1.26 3ijcA1 ILE 265 HG23 0.21 0.01 -0.25 -0.04 0.93 0.86 3ijcA1 ILE 265 HD13 0.36 -0.01 -0.14 -0.04 0.88 1.05 3ijcA1 ASN 266 H 0.11 0.15 0.07 -0.55 8.53 8.32 3ijcA1 ASN 266 HA 0.09 0.24 0.87 -0.75 4.76 5.21 3ijcA1 ASN 266 HB2 0.05 0.03 0.18 -0.04 2.88 3.10 3ijcA1 ASN 266 HB3 0.06 -0.00 0.12 -0.04 2.79 2.93 3ijcA1 ASN 266 HD21 0.02 0.01 -0.03 -0.04 7.03 7.00 3ijcA1 ASN 266 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 3ijcA1 SER 267 H 0.11 0.07 -0.29 -0.55 8.46 7.81 3ijcA1 SER 267 HA 0.07 0.16 0.63 -0.75 4.49 4.60 3ijcA1 SER 267 HB2 0.08 -0.03 0.12 -0.04 3.95 4.08 3ijcA1 SER 267 HB3 0.11 0.13 0.09 -0.04 3.93 4.22 3ijcA1 LYS 268 H 0.05 0.19 0.13 -0.55 8.42 8.24 3ijcA1 LYS 268 HA 0.05 0.13 0.42 -0.75 4.32 4.17 3ijcA1 LYS 268 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 3ijcA1 LYS 268 HB3 0.04 0.06 0.03 -0.04 1.79 1.87 3ijcA1 LYS 268 HG2 0.03 0.06 0.05 -0.04 1.46 1.56 3ijcA1 LYS 268 HG3 0.04 -0.03 0.12 -0.04 1.46 1.54 3ijcA1 LYS 268 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 3ijcA1 LYS 268 HD3 0.03 0.04 0.03 -0.04 1.68 1.73 3ijcA1 LYS 268 HE2 0.03 0.03 0.04 -0.04 2.99 3.04 3ijcA1 LYS 268 HE3 0.03 -0.04 0.06 -0.04 2.99 3.00 3ijcA1 ARG 269 H 0.06 0.05 -0.17 -0.55 8.46 7.85 3ijcA1 ARG 269 HA 0.04 0.12 0.33 -0.75 4.34 4.07 3ijcA1 ARG 269 HB2 0.05 0.04 0.08 -0.04 1.90 2.02 3ijcA1 ARG 269 HB3 0.07 -0.06 0.07 -0.04 1.80 1.84 3ijcA1 ARG 269 HG2 0.03 0.02 -0.26 -0.04 1.67 1.42 3ijcA1 ARG 269 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 3ijcA1 ARG 269 HD2 0.05 0.02 0.01 -0.04 3.22 3.25 3ijcA1 ARG 269 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 3ijcA1 MET 270 H 0.09 0.02 -0.22 -0.55 8.47 7.81 3ijcA1 MET 270 HA 0.08 0.05 0.47 -0.75 4.52 4.36 3ijcA1 MET 270 HB2 0.14 -0.09 0.00 -0.04 2.15 2.16 3ijcA1 MET 270 HB3 0.15 0.13 0.05 -0.04 2.03 2.32 3ijcA1 MET 270 HG2 0.14 -0.07 0.00 -0.04 2.63 2.66 3ijcA1 MET 270 HG3 0.27 0.09 0.04 -0.04 2.56 2.91 3ijcA1 MET 270 HE3 0.16 -0.01 -0.06 -0.04 2.10 2.15 3ijcA1 MET 271 H 0.08 0.64 -0.16 -0.55 8.47 8.47 3ijcA1 MET 271 HA 0.08 0.04 0.45 -0.75 4.52 4.35 3ijcA1 MET 271 HB2 0.06 0.04 0.07 -0.04 2.15 2.28 3ijcA1 MET 271 HB3 0.06 -0.04 0.04 -0.04 2.03 2.05 3ijcA1 MET 271 HG2 0.07 -0.01 0.07 -0.04 2.63 2.72 3ijcA1 MET 271 HG3 0.08 0.05 -0.04 -0.04 2.56 2.60 3ijcA1 MET 271 HE3 0.05 -0.02 -0.25 -0.04 2.10 1.83 3ijcA1 ASN 272 H 0.06 0.53 -0.26 -0.55 8.53 8.31 3ijcA1 ASN 272 HA 0.06 0.02 0.40 -0.75 4.76 4.48 3ijcA1 ASN 272 HB2 0.04 0.01 0.10 -0.04 2.88 2.99 3ijcA1 ASN 272 HB3 0.04 0.13 0.15 -0.04 2.79 3.07 3ijcA1 ASN 272 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.93 3ijcA1 ASN 272 HD22 0.02 0.03 -0.09 -0.04 7.74 7.67 3ijcA1 ALA 273 H 0.06 0.40 -0.12 -0.55 8.40 8.20 3ijcA1 ALA 273 HA 0.09 0.04 0.44 -0.75 4.34 4.16 3ijcA1 ALA 273 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 3ijcA1 ILE 274 H 0.09 0.59 -0.12 -0.55 8.25 8.26 3ijcA1 ILE 274 HA 0.05 -0.01 0.47 -0.75 4.18 3.94 3ijcA1 ILE 274 HB 0.10 0.12 0.15 -0.04 1.89 2.22 3ijcA1 ILE 274 HG12 0.07 -0.08 -0.02 -0.04 1.49 1.42 3ijcA1 ILE 274 HG13 0.09 -0.01 0.01 -0.04 1.21 1.25 3ijcA1 ILE 274 HG23 0.16 -0.02 -0.10 -0.04 0.93 0.93 3ijcA1 ILE 274 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.89 3ijcA1 LYS 275 H 0.12 0.52 -0.16 -0.55 8.42 8.34 3ijcA1 LYS 275 HA 0.20 -0.01 0.39 -0.75 4.32 4.15 3ijcA1 LYS 275 HB2 0.09 0.00 0.12 -0.04 1.87 2.04 3ijcA1 LYS 275 HB3 0.09 0.13 0.20 -0.04 1.79 2.17 3ijcA1 LYS 275 HG2 0.09 0.01 -0.19 -0.04 1.46 1.33 3ijcA1 LYS 275 HG3 0.07 -0.04 0.03 -0.04 1.46 1.48 3ijcA1 LYS 275 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.65 3ijcA1 LYS 275 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 3ijcA1 LYS 275 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 3ijcA1 LYS 275 HE3 0.06 0.03 0.04 -0.04 2.99 3.07 3ijcA1 GLU 276 H 0.14 0.53 -0.16 -0.55 8.60 8.57 3ijcA1 GLU 276 HA 0.18 0.01 0.42 -0.75 4.29 4.14 3ijcA1 GLU 276 HB2 0.23 0.09 0.15 -0.04 2.09 2.52 3ijcA1 GLU 276 HB3 0.29 -0.04 0.01 -0.04 1.99 2.21 3ijcA1 GLU 276 HG2 0.10 0.18 0.08 -0.04 2.34 2.65 3ijcA1 GLU 276 HG3 0.06 -0.05 -0.00 -0.04 2.34 2.31 3ijcA1 SER 277 H 0.12 0.47 -0.24 -0.55 8.46 8.27 3ijcA1 SER 277 HA -0.85 0.01 0.37 -0.75 4.49 3.27 3ijcA1 SER 277 HB2 -0.55 -0.13 0.03 -0.04 3.95 3.26 3ijcA1 SER 277 HB3 -0.21 0.10 0.11 -0.04 3.93 3.90 3ijcA1 TYR 278 H 0.07 0.41 -0.28 -0.55 8.29 7.95 3ijcA1 TYR 278 HA -0.01 -0.02 0.50 -0.75 4.56 4.28 3ijcA1 TYR 278 HB2 0.02 0.18 0.15 -0.04 3.06 3.37 3ijcA1 TYR 278 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 3ijcA1 TYR 278 HD2 0.00 0.10 -0.02 -0.04 7.15 7.19 3ijcA1 TYR 278 HE2 -0.01 -0.05 -0.03 -0.04 6.85 6.73 3ijcA1 ASP 279 H 0.15 0.30 -0.29 -0.55 8.40 8.02 3ijcA1 ASP 279 HA 0.10 0.05 0.49 -0.75 4.63 4.52 3ijcA1 ASP 279 HB2 0.15 0.05 0.12 -0.04 2.71 2.99 3ijcA1 ASP 279 HB3 0.10 -0.07 0.10 -0.04 2.70 2.79 3ijcA1 TYR 280 H 0.13 0.28 -0.56 -0.55 8.29 7.59 3ijcA1 TYR 280 HA 0.07 0.02 0.52 -0.75 4.56 4.42 3ijcA1 TYR 280 HB2 0.11 0.03 -0.02 -0.04 3.06 3.15 3ijcA1 TYR 280 HB3 -0.19 0.11 0.13 -0.04 2.98 2.98 3ijcA1 TYR 280 HD2 0.08 0.04 -0.14 -0.04 7.15 7.09 3ijcA1 TYR 280 HE2 0.08 0.06 -0.22 -0.04 6.85 6.73 3ijcA1 ASN 281 H -0.36 0.21 0.08 -0.55 8.53 7.92 3ijcA1 ASN 281 HA -0.22 0.27 0.76 -0.75 4.76 4.82 3ijcA1 ASN 281 HB2 -0.07 0.12 -0.07 -0.04 2.88 2.82 3ijcA1 ASN 281 HB3 -0.11 -0.03 0.13 -0.04 2.79 2.74 3ijcA1 ASN 281 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.92 3ijcA1 ASN 281 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.69 3ijcA1 PRO 282 HA -0.31 0.14 0.27 -0.51 4.44 4.02 3ijcA1 PRO 282 HB2 0.02 0.04 0.01 -0.04 2.28 2.30 3ijcA1 PRO 282 HB3 0.13 0.05 0.09 -0.04 2.02 2.24 3ijcA1 PRO 282 HG2 -0.03 -0.03 0.06 -0.04 2.03 2.00 3ijcA1 PRO 282 HG3 0.07 0.10 0.07 -0.04 2.03 2.22 3ijcA1 PRO 282 HD2 -0.11 0.12 0.19 -0.04 3.68 3.84 3ijcA1 PRO 282 HD3 -0.15 0.22 0.04 -0.04 3.65 3.72 3ijcA1 ASN 283 H -0.10 0.07 -0.34 -0.55 8.53 7.62 3ijcA1 ASN 283 HA -0.03 0.14 0.58 -0.75 4.76 4.69 3ijcA1 ASN 283 HB2 -0.04 -0.00 0.01 -0.04 2.88 2.80 3ijcA1 ASN 283 HB3 -0.02 0.00 0.08 -0.04 2.79 2.80 3ijcA1 ASN 283 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 3ijcA1 ASN 283 HD22 -0.02 0.01 0.01 -0.04 7.74 7.69 3ijcA1 LYS 284 H -0.11 0.52 -0.19 -0.55 8.42 8.09 3ijcA1 LYS 284 HA -0.03 0.13 0.69 -0.75 4.32 4.35 3ijcA1 LYS 284 HB2 -0.07 0.09 0.08 -0.04 1.87 1.92 3ijcA1 LYS 284 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 3ijcA1 LYS 284 HG2 -0.06 -0.05 -0.03 -0.04 1.46 1.28 3ijcA1 LYS 284 HG3 -0.03 -0.00 0.01 -0.04 1.46 1.39 3ijcA1 LYS 284 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 3ijcA1 LYS 284 HD3 -0.03 -0.03 -0.32 -0.04 1.68 1.26 3ijcA1 LYS 284 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3ijcA1 LYS 284 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3ijcA1 THR 285 H -0.06 0.40 -0.19 -0.55 8.28 7.87 3ijcA1 THR 285 HA -0.00 0.10 0.79 -0.75 4.39 4.53 3ijcA1 THR 285 HB -0.02 0.07 -0.19 -0.04 4.32 4.13 3ijcA1 THR 285 HG23 -0.09 0.08 -0.19 -0.04 1.22 0.98 3ijcA1 ASN 286 H 0.03 0.06 0.17 -0.55 8.53 8.24 3ijcA1 ASN 286 HA 0.03 0.24 0.85 -0.75 4.76 5.13 3ijcA1 ASN 286 HB2 0.03 -0.04 0.08 -0.04 2.88 2.91 3ijcA1 ASN 286 HB3 0.03 -0.00 0.09 -0.04 2.79 2.86 3ijcA1 ASN 286 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 3ijcA1 ASN 286 HD22 0.02 0.06 0.01 -0.04 7.74 7.78 3ijcA1 ARG 287 H 0.09 -0.05 0.02 -0.55 8.46 7.96 3ijcA1 ARG 287 HA 0.07 0.10 0.48 -0.75 4.34 4.24 3ijcA1 ARG 287 HB2 0.05 0.11 0.11 -0.04 1.90 2.13 3ijcA1 ARG 287 HB3 0.06 -0.11 0.09 -0.04 1.80 1.81 3ijcA1 ARG 287 HG2 0.22 -0.12 -0.02 -0.04 1.67 1.70 3ijcA1 ARG 287 HG3 0.27 0.20 -0.24 -0.04 1.67 1.86 3ijcA1 ARG 287 HD2 0.08 0.01 -0.01 -0.04 3.22 3.26 3ijcA1 ARG 287 HD3 0.08 -0.06 0.02 -0.04 3.22 3.22 3ijcA1 PRO 288 HA 0.14 0.12 0.62 -0.51 4.44 4.80 3ijcA1 PRO 288 HB2 -0.01 0.09 -0.00 -0.04 2.28 2.31 3ijcA1 PRO 288 HB3 0.04 0.03 0.11 -0.04 2.02 2.15 3ijcA1 PRO 288 HG2 -0.03 -0.00 -0.06 -0.04 2.03 1.90 3ijcA1 PRO 288 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 3ijcA1 PRO 288 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 3ijcA1 PRO 288 HD3 0.04 0.20 0.17 -0.04 3.65 4.01 3ijcA1 PHE 289 H -0.13 0.13 0.08 -0.55 8.34 7.87 3ijcA1 PHE 289 HA -0.45 0.12 0.67 -0.75 4.62 4.21 3ijcA1 PHE 289 HB2 -1.57 0.04 0.01 -0.04 3.15 1.59 3ijcA1 PHE 289 HB3 -0.45 -0.06 0.08 -0.04 3.06 2.59 3ijcA1 PHE 289 HD2 -0.33 0.00 -0.19 -0.04 7.28 6.72 3ijcA1 PHE 289 HE2 -0.09 -0.00 -0.28 -0.04 7.38 6.96 3ijcA1 PHE 289 HZ -0.08 0.07 -0.01 -0.04 7.32 7.26 3ijcA1 ILE 290 H -0.89 0.15 0.07 -0.55 8.25 7.03 3ijcA1 ILE 290 HA -0.27 0.11 0.70 -0.75 4.18 3.96 3ijcA1 ILE 290 HB -0.33 -0.03 0.10 -0.04 1.89 1.58 3ijcA1 ILE 290 HG12 -0.13 -0.01 -0.05 -0.04 1.49 1.26 3ijcA1 ILE 290 HG13 -0.18 0.02 -0.35 -0.04 1.21 0.66 3ijcA1 ILE 290 HG23 -0.17 0.01 -0.11 -0.04 0.93 0.61 3ijcA1 ILE 290 HD13 -0.11 -0.00 -0.02 -0.04 0.88 0.70 3ijcA1 SER 291 H -0.20 0.09 0.12 -0.55 8.46 7.92 3ijcA1 SER 291 HA -0.15 0.27 0.51 -0.75 4.49 4.37 3ijcA1 SER 291 HB2 -0.18 -0.08 -0.12 -0.04 3.95 3.53 3ijcA1 SER 291 HB3 -0.22 -0.07 -0.27 -0.04 3.93 3.33 3ijcA1 GLN 292 H -0.17 0.59 0.32 -0.55 8.47 8.67 3ijcA1 GLN 292 HA -0.13 0.10 0.67 -0.75 4.36 4.24 3ijcA1 GLN 292 HB2 -0.23 -0.10 0.13 -0.04 2.15 1.91 3ijcA1 GLN 292 HB3 -0.12 -0.03 -0.04 -0.04 2.02 1.79 3ijcA1 GLN 292 HG2 -0.08 0.19 0.11 -0.04 2.40 2.59 3ijcA1 GLN 292 HG3 -0.05 -0.09 -0.05 -0.04 2.39 2.15 3ijcA1 GLN 292 HE21 -0.11 -0.01 -0.08 -0.04 6.97 6.72 3ijcA1 GLN 292 HE22 -0.12 0.12 -0.02 -0.04 7.69 7.62 3ijcA1 LYS 293 H -0.10 0.20 0.12 -0.55 8.42 8.09 3ijcA1 LYS 293 HA -0.29 0.20 0.94 -0.75 4.32 4.41 3ijcA1 LYS 293 HB2 -0.03 -0.02 0.18 -0.04 1.87 1.96 3ijcA1 LYS 293 HB3 -0.24 0.01 0.03 -0.04 1.79 1.55 3ijcA1 LYS 293 HG2 -0.06 -0.01 -0.02 -0.04 1.46 1.33 3ijcA1 LYS 293 HG3 -0.19 0.02 -0.01 -0.04 1.46 1.24 3ijcA1 LYS 293 HD2 -0.12 -0.02 -0.17 -0.04 1.69 1.34 3ijcA1 LYS 293 HD3 -0.15 -0.07 -0.70 -0.04 1.68 0.72 3ijcA1 LYS 293 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.85 3ijcA1 LYS 293 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3ijcA1 ILE 294 H -0.39 0.75 0.17 -0.55 8.25 8.23 3ijcA1 ILE 294 HA 0.05 0.07 0.83 -0.75 4.18 4.37 3ijcA1 ILE 294 HB -0.30 0.00 0.16 -0.04 1.89 1.71 3ijcA1 ILE 294 HG12 -0.48 0.03 -0.22 -0.04 1.49 0.78 3ijcA1 ILE 294 HG13 -0.38 -0.01 -0.10 -0.04 1.21 0.67 3ijcA1 ILE 294 HG23 0.48 -0.02 -0.09 -0.04 0.93 1.27 3ijcA1 ILE 294 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.70 3ijcA1 HIS 295 H 0.19 0.19 0.12 -0.55 8.41 8.36 3ijcA1 HIS 295 HA -0.09 0.38 0.52 -0.75 4.63 4.69 3ijcA1 HIS 295 HB2 -0.34 0.06 0.08 -0.04 3.26 3.02 3ijcA1 HIS 295 HB3 -0.79 -0.14 0.12 -0.04 3.20 2.35 3ijcA1 HIS 295 HD2 -0.01 0.12 -0.01 -0.04 6.97 7.01 3ijcA1 HIS 295 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 3ijcA1 PHE 296 H 0.32 0.09 -0.19 -0.55 8.34 8.00 3ijcA1 PHE 296 HA 0.06 0.25 0.85 -0.75 4.62 5.03 3ijcA1 PHE 296 HB2 0.10 -0.08 0.08 -0.04 3.15 3.21 3ijcA1 PHE 296 HB3 0.03 0.15 -0.03 -0.04 3.06 3.17 3ijcA1 PHE 296 HD2 0.07 0.03 -0.03 -0.04 7.28 7.31 3ijcA1 PHE 296 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 3ijcA1 PHE 296 HZ -0.02 0.02 -0.03 -0.04 7.32 7.24 3ijcA1 PRO 297 HA -0.64 0.03 0.65 -0.51 4.44 3.97 3ijcA1 PRO 297 HB2 -0.73 0.10 0.11 -0.04 2.28 1.72 3ijcA1 PRO 297 HB3 -2.13 -0.06 0.02 -0.04 2.02 -0.19 3ijcA1 PRO 297 HG2 -0.31 -0.01 -0.01 -0.04 2.03 1.66 3ijcA1 PRO 297 HG3 -0.49 0.16 0.07 -0.04 2.03 1.72 3ijcA1 PRO 297 HD2 -0.04 0.06 0.20 -0.04 3.68 3.85 3ijcA1 PRO 297 HD3 -0.21 0.11 -0.23 -0.04 3.65 3.28 3ijcA1 ASP 298 H -0.18 0.56 0.33 -0.55 8.40 8.55 3ijcA1 ASP 298 HA 0.03 0.12 0.54 -0.75 4.63 4.57 3ijcA1 ASP 298 HB2 0.08 -0.08 -0.02 -0.04 2.71 2.65 3ijcA1 ASP 298 HB3 0.09 0.07 0.11 -0.04 2.70 2.93 3ijcA1 PHE 299 H -0.10 0.30 -0.13 -0.55 8.34 7.85 3ijcA1 PHE 299 HA -0.03 0.18 0.39 -0.75 4.62 4.40 3ijcA1 PHE 299 HB2 0.02 0.21 0.01 -0.04 3.15 3.35 3ijcA1 PHE 299 HB3 0.02 -0.17 -0.15 -0.04 3.06 2.72 3ijcA1 PHE 299 HD2 0.07 -0.04 -0.12 -0.04 7.28 7.16 3ijcA1 PHE 299 HE2 0.19 -0.02 -0.15 -0.04 7.38 7.36 3ijcA1 PHE 299 HZ 0.10 -0.03 -0.16 -0.04 7.32 7.19 3ijcA1 SER 300 H -1.04 0.41 0.19 -0.55 8.46 7.48 3ijcA1 SER 300 HA -0.36 0.22 0.73 -0.75 4.49 4.34 3ijcA1 SER 300 HB2 -0.31 0.03 -0.09 -0.04 3.95 3.54 3ijcA1 SER 300 HB3 -0.31 0.03 0.01 -0.04 3.93 3.61 3ijcA1 THR 301 H -0.21 0.62 0.32 -0.55 8.28 8.45 3ijcA1 THR 301 HA -0.28 0.18 0.59 -0.75 4.39 4.13 3ijcA1 THR 301 HB -0.19 0.17 -0.10 -0.04 4.32 4.16 3ijcA1 THR 301 HG23 -0.27 -0.00 -0.10 -0.04 1.22 0.81 3ijcA1 ARG 302 H -0.14 0.22 0.11 -0.55 8.46 8.09 3ijcA1 ARG 302 HA -0.07 0.28 0.76 -0.75 4.34 4.56 3ijcA1 ARG 302 HB2 -0.07 -0.00 0.06 -0.04 1.90 1.84 3ijcA1 ARG 302 HB3 -0.02 0.08 0.15 -0.04 1.80 1.97 3ijcA1 ARG 302 HG2 -0.03 0.02 -0.21 -0.04 1.67 1.41 3ijcA1 ARG 302 HG3 -0.09 -0.09 -0.28 -0.04 1.67 1.17 3ijcA1 ARG 302 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.01 3ijcA1 ARG 302 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 3ijcA1 ASP 303 H -0.21 0.05 -0.07 -0.55 8.40 7.63 3ijcA1 ASP 303 HA -0.12 0.22 0.38 -0.75 4.63 4.36 3ijcA1 ASP 303 HB2 -0.16 -0.04 0.03 -0.04 2.71 2.49 3ijcA1 ASP 303 HB3 -0.14 0.03 0.13 -0.04 2.70 2.68 3ijcA1 ILE 304 H -0.28 0.07 -0.38 -0.55 8.25 7.10 3ijcA1 ILE 304 HA -0.47 0.18 0.73 -0.75 4.18 3.87 3ijcA1 ILE 304 HB -0.58 -0.01 -0.04 -0.04 1.89 1.22 3ijcA1 ILE 304 HG12 -0.88 -0.13 -0.23 -0.04 1.49 0.20 3ijcA1 ILE 304 HG13 -2.10 0.02 -0.17 -0.04 1.21 -1.08 3ijcA1 ILE 304 HG23 -0.96 -0.00 -0.20 -0.04 0.93 -0.27 3ijcA1 ILE 304 HD13 -0.92 0.04 -0.23 -0.04 0.88 -0.27 3ijcA1 HIS 305 H -0.14 0.13 -0.00 -0.55 8.41 7.85 3ijcA1 HIS 305 HA -0.10 0.20 0.79 -0.75 4.63 4.76 3ijcA1 HIS 305 HB2 -0.08 0.16 -0.04 -0.04 3.26 3.26 3ijcA1 HIS 305 HB3 -0.09 -0.14 0.03 -0.04 3.20 2.95 3ijcA1 HIS 305 HD2 -0.06 0.04 -0.19 -0.04 6.97 6.71 3ijcA1 HIS 305 HE1 0.03 0.17 -0.18 -0.04 7.75 7.72 3ijcA1 ARG 306 H -0.01 0.08 0.08 -0.55 8.46 8.05 3ijcA1 ARG 306 HA 0.01 0.31 0.94 -0.75 4.34 4.85 3ijcA1 ARG 306 HB2 -0.05 -0.04 0.05 -0.04 1.90 1.83 3ijcA1 ARG 306 HB3 -0.02 0.01 0.17 -0.04 1.80 1.93 3ijcA1 ARG 306 HG2 -0.04 -0.03 -0.14 -0.04 1.67 1.41 3ijcA1 ARG 306 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.55 3ijcA1 ARG 306 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3ijcA1 ARG 306 HD3 -0.02 0.28 -0.57 -0.04 3.22 2.86 3ijcA1 ASN 307 H -0.22 0.17 -0.10 -0.55 8.53 7.83 3ijcA1 ASN 307 HA -1.04 0.18 0.44 -0.75 4.76 3.59 3ijcA1 ASN 307 HB2 -0.21 -0.01 -0.27 -0.04 2.88 2.35 3ijcA1 ASN 307 HB3 -0.23 -0.06 0.05 -0.04 2.79 2.51 3ijcA1 ASN 307 HD21 -0.20 0.00 0.06 -0.04 7.03 6.85 3ijcA1 ASN 307 HD22 -0.16 0.01 -0.00 -0.04 7.74 7.55 3ijcA1 TYR 308 H -0.30 0.12 0.14 -0.55 8.29 7.69 3ijcA1 TYR 308 HA -0.11 0.06 0.46 -0.75 4.56 4.22 3ijcA1 TYR 308 HB2 -0.14 -0.08 0.03 -0.04 3.06 2.82 3ijcA1 TYR 308 HB3 -0.18 0.04 -0.24 -0.04 2.98 2.56 3ijcA1 TYR 308 HD2 -0.55 0.03 0.08 -0.04 7.15 6.67 3ijcA1 TYR 308 HE2 -0.84 0.05 0.05 -0.04 6.85 6.06 3ijcA1 VAL 309 H 0.03 0.69 0.21 -0.55 8.24 8.63 3ijcA1 VAL 309 HA -0.14 0.24 0.88 -0.75 4.13 4.35 3ijcA1 VAL 309 HB 0.04 -0.15 0.11 -0.04 2.12 2.08 3ijcA1 VAL 309 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 3ijcA1 VAL 309 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.79 3ijcA1 ASP 310 H 0.01 0.42 0.20 -0.55 8.40 8.49 3ijcA1 ASP 310 HA 0.08 0.14 0.75 -0.75 4.63 4.85 3ijcA1 ASP 310 HB2 0.26 0.01 0.13 -0.04 2.71 3.07 3ijcA1 ASP 310 HB3 0.28 -0.06 -0.14 -0.04 2.70 2.75 3ijcA1 CYS 311 H -0.01 0.25 -0.02 -0.55 8.50 8.18 3ijcA1 CYS 311 HA -0.16 0.12 0.53 -0.75 4.58 4.31 3ijcA1 CYS 311 HB2 -0.22 0.16 -0.19 -0.04 2.97 2.67 3ijcA1 CYS 311 HB3 -0.28 -0.09 0.03 -0.04 2.97 2.58 3ijcA1 VAL 312 H -0.14 0.30 0.13 -0.55 8.24 7.98 3ijcA1 VAL 312 HA 0.18 0.31 0.86 -0.75 4.13 4.72 3ijcA1 VAL 312 HB 0.08 -0.03 -0.29 -0.04 2.12 1.83 3ijcA1 VAL 312 HG13 0.01 -0.02 -0.37 -0.04 0.97 0.55 3ijcA1 VAL 312 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.67 3ijcA1 ARG 313 H 0.10 0.60 0.27 -0.55 8.46 8.87 3ijcA1 ARG 313 HA 0.11 0.08 0.66 -0.75 4.34 4.44 3ijcA1 ARG 313 HB2 0.34 0.04 -0.19 -0.04 1.90 2.05 3ijcA1 ARG 313 HB3 0.33 -0.07 -0.07 -0.04 1.80 1.95 3ijcA1 ARG 313 HG2 0.24 -0.05 -0.08 -0.04 1.67 1.74 3ijcA1 ARG 313 HG3 0.22 0.25 0.04 -0.04 1.67 2.14 3ijcA1 ARG 313 HD2 0.19 -0.03 0.18 -0.04 3.22 3.52 3ijcA1 ARG 313 HD3 0.20 -0.00 0.05 -0.04 3.22 3.43 3ijcA1 TRP 314 H 0.33 0.17 0.09 -0.55 7.97 8.01 3ijcA1 TRP 314 HA -0.05 0.22 0.91 -0.75 4.62 4.95 3ijcA1 TRP 314 HB2 0.02 0.03 0.13 -0.04 3.23 3.37 3ijcA1 TRP 314 HB3 -0.02 0.11 0.02 -0.04 3.23 3.30 3ijcA1 TRP 314 HD1 0.04 0.09 -0.53 -0.04 7.22 6.78 3ijcA1 TRP 314 HE1 0.02 -0.05 -0.07 -0.04 10.20 10.07 3ijcA1 TRP 314 HE3 -0.10 0.24 -0.14 -0.04 7.59 7.55 3ijcA1 TRP 314 HZ2 0.00 -0.07 -0.33 -0.04 7.44 7.00 3ijcA1 TRP 314 HZ3 -0.15 0.12 -0.08 -0.04 7.13 6.98 3ijcA1 TRP 314 HH2 -0.09 -0.00 -0.12 -0.04 7.19 6.93 3ijcA1 LEU 315 H 0.12 0.75 -0.05 -0.55 8.37 8.64 3ijcA1 LEU 315 HA 0.13 0.15 0.59 -0.75 4.35 4.47 3ijcA1 LEU 315 HB2 0.06 0.03 -0.14 -0.04 1.64 1.54 3ijcA1 LEU 315 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 3ijcA1 LEU 315 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 3ijcA1 LEU 315 HD13 0.09 0.02 -0.01 -0.04 0.93 1.00 3ijcA1 LEU 315 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 3ijcA1 GLY 316 H 0.12 0.17 -0.04 -0.55 8.43 8.13 3ijcA1 GLY 316 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 3ijcA1 GLY 316 HA3 0.06 0.08 0.67 -0.51 4.01 4.31 3ijcA1 ASP 317 H 0.06 0.16 0.22 -0.55 8.40 8.29 3ijcA1 ASP 317 HA 0.17 0.10 0.81 -0.75 4.63 4.96 3ijcA1 ASP 317 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 3ijcA1 ASP 317 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 3ijcA1 LEU 318 H 0.07 0.36 -0.07 -0.55 8.37 8.19 3ijcA1 LEU 318 HA -0.18 0.19 0.83 -0.75 4.35 4.44 3ijcA1 LEU 318 HB2 -0.05 0.06 0.04 -0.04 1.64 1.65 3ijcA1 LEU 318 HB3 -0.15 0.02 0.07 -0.04 1.64 1.54 3ijcA1 LEU 318 HG -0.00 -0.07 0.04 -0.04 1.64 1.56 3ijcA1 LEU 318 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 3ijcA1 LEU 318 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 3ijcA1 ILE 319 H -0.61 0.75 0.38 -0.55 8.25 8.22 3ijcA1 ILE 319 HA -0.54 0.21 1.04 -0.75 4.18 4.14 3ijcA1 ILE 319 HB -2.31 -0.02 0.00 -0.04 1.89 -0.48 3ijcA1 ILE 319 HG12 -1.23 0.03 -0.21 -0.04 1.49 0.05 3ijcA1 ILE 319 HG13 -1.72 -0.06 -0.16 -0.04 1.21 -0.77 3ijcA1 ILE 319 HG23 -0.34 -0.02 -0.29 -0.04 0.93 0.24 3ijcA1 ILE 319 HD13 -1.74 0.01 -0.18 -0.04 0.88 -1.07 3ijcA1 LEU 320 H -0.13 0.67 0.23 -0.55 8.37 8.60 3ijcA1 LEU 320 HA -0.07 0.37 1.01 -0.75 4.35 4.91 3ijcA1 LEU 320 HB2 0.03 -0.03 0.00 -0.04 1.64 1.60 3ijcA1 LEU 320 HB3 -0.27 0.00 -0.13 -0.04 1.64 1.20 3ijcA1 LEU 320 HG -0.05 -0.05 -0.27 -0.04 1.64 1.23 3ijcA1 LEU 320 HD13 -0.05 0.00 -0.18 -0.04 0.93 0.66 3ijcA1 LEU 320 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.57 3ijcA1 SER 321 H 0.21 0.61 0.24 -0.55 8.46 8.97 3ijcA1 SER 321 HA 0.42 0.26 0.84 -0.75 4.49 5.26 3ijcA1 SER 321 HB2 0.33 0.03 0.07 -0.04 3.95 4.33 3ijcA1 SER 321 HB3 0.38 -0.03 -0.14 -0.04 3.93 4.10 3ijcA1 LYS 322 H 0.18 0.51 0.34 -0.55 8.42 8.90 3ijcA1 LYS 322 HA 0.09 0.18 0.96 -0.75 4.32 4.80 3ijcA1 LYS 322 HB2 0.19 0.13 0.17 -0.04 1.87 2.32 3ijcA1 LYS 322 HB3 0.27 -0.03 -0.03 -0.04 1.79 1.96 3ijcA1 LYS 322 HG2 0.46 -0.06 -0.02 -0.04 1.46 1.80 3ijcA1 LYS 322 HG3 0.14 -0.10 -0.07 -0.04 1.46 1.38 3ijcA1 LYS 322 HD2 0.40 -0.07 -0.11 -0.04 1.69 1.86 3ijcA1 LYS 322 HD3 0.25 0.10 0.01 -0.04 1.68 2.00 3ijcA1 LYS 322 HE2 0.27 0.04 0.01 -0.04 2.99 3.28 3ijcA1 LYS 322 HE3 0.19 -0.03 -0.06 -0.04 2.99 3.05 3ijcA1 SER 323 H -0.13 0.19 0.19 -0.55 8.46 8.16 3ijcA1 SER 323 HA -0.11 0.27 0.79 -0.75 4.49 4.69 3ijcA1 SER 323 HB2 -0.38 0.05 -0.07 -0.04 3.95 3.51 3ijcA1 SER 323 HB3 -0.07 -0.08 0.07 -0.04 3.93 3.81 3ijcA1 CYS 324 H -0.02 0.17 0.08 -0.55 8.50 8.17 3ijcA1 CYS 324 HA 0.10 0.36 0.88 -0.75 4.58 5.16 3ijcA1 CYS 324 HB2 0.06 0.05 0.22 -0.04 2.97 3.26 3ijcA1 CYS 324 HB3 0.12 0.03 -0.18 -0.04 2.97 2.90 3ijcA1 GLU 325 H 0.00 0.07 -0.41 -0.55 8.60 7.72 3ijcA1 GLU 325 HA -0.03 0.23 0.75 -0.75 4.29 4.49 3ijcA1 GLU 325 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.05 3ijcA1 GLU 325 HB3 -0.04 0.07 0.12 -0.04 1.99 2.10 3ijcA1 GLU 325 HG2 -0.04 0.10 -0.12 -0.04 2.34 2.24 3ijcA1 GLU 325 HG3 -0.04 -0.15 -0.16 -0.04 2.34 1.94 3ijcA1 ASN 326 H -0.01 0.23 -0.44 -0.55 8.53 7.76 3ijcA1 ASN 326 HA -0.38 0.06 0.12 -0.75 4.76 3.80 3ijcA1 ASN 326 HB2 -0.15 0.13 -0.21 -0.04 2.88 2.61 3ijcA1 ASN 326 HB3 -0.32 0.25 0.10 -0.04 2.79 2.78 3ijcA1 ASN 326 HD21 0.03 -0.14 -0.07 -0.04 7.03 6.80 3ijcA1 ASN 326 HD22 -0.02 0.13 -0.11 -0.04 7.74 7.70 3ijcA1 ALA 327 H -0.16 0.14 -0.15 -0.55 8.40 7.69 3ijcA1 ALA 327 HA -0.31 0.28 0.50 -0.75 4.34 4.05 3ijcA1 ALA 327 HB3 -0.09 0.01 -0.22 -0.04 1.41 1.07 3ijcA1 ILE 328 H 0.08 0.60 0.16 -0.55 8.25 8.54 3ijcA1 ILE 328 HA 0.07 0.27 0.81 -0.75 4.18 4.57 3ijcA1 ILE 328 HB -0.25 -0.03 0.09 -0.04 1.89 1.67 3ijcA1 ILE 328 HG12 -0.07 0.01 -0.15 -0.04 1.49 1.24 3ijcA1 ILE 328 HG13 0.21 -0.05 -0.24 -0.04 1.21 1.09 3ijcA1 ILE 328 HG23 -0.40 -0.01 -0.26 -0.04 0.93 0.23 3ijcA1 ILE 328 HD13 -0.49 0.00 -0.17 -0.04 0.88 0.18 3ijcA1 VAL 329 H 0.13 0.63 0.22 -0.55 8.24 8.67 3ijcA1 VAL 329 HA -0.17 0.17 1.00 -0.75 4.13 4.37 3ijcA1 VAL 329 HB -0.01 -0.06 0.05 -0.04 2.12 2.06 3ijcA1 VAL 329 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.73 3ijcA1 VAL 329 HG23 -0.13 0.02 -0.12 -0.04 0.95 0.68 3ijcA1 CYS 330 H -0.28 0.50 0.15 -0.55 8.50 8.33 3ijcA1 CYS 330 HA -0.11 0.42 1.10 -0.75 4.58 5.24 3ijcA1 CYS 330 HB2 -0.37 0.01 -0.07 -0.04 2.97 2.49 3ijcA1 CYS 330 HB3 -0.24 -0.11 0.01 -0.04 2.97 2.59 3ijcA1 TRP 331 H -0.26 0.67 0.37 -0.55 7.97 8.20 3ijcA1 TRP 331 HA -0.09 0.15 1.09 -0.75 4.62 5.02 3ijcA1 TRP 331 HB2 -0.08 0.04 -0.03 -0.04 3.23 3.11 3ijcA1 TRP 331 HB3 -0.12 -0.03 -0.30 -0.04 3.23 2.74 3ijcA1 TRP 331 HD1 -0.11 0.12 -0.26 -0.04 7.22 6.93 3ijcA1 TRP 331 HE1 -0.02 -0.03 -0.23 -0.04 10.20 9.88 3ijcA1 TRP 331 HE3 -0.07 0.09 -0.50 -0.04 7.59 7.08 3ijcA1 TRP 331 HZ2 -0.03 -0.02 -0.19 -0.04 7.44 7.16 3ijcA1 TRP 331 HZ3 -0.04 0.01 -0.27 -0.04 7.13 6.79 3ijcA1 TRP 331 HH2 0.15 -0.01 -0.21 -0.04 7.19 7.08 3ijcA1 LYS 332 H 0.23 0.57 0.34 -0.55 8.42 9.00 3ijcA1 LYS 332 HA -0.45 0.12 0.75 -0.75 4.32 3.99 3ijcA1 LYS 332 HB2 -0.10 0.12 0.07 -0.04 1.87 1.93 3ijcA1 LYS 332 HB3 -0.11 -0.06 -0.03 -0.04 1.79 1.55 3ijcA1 LYS 332 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.32 3ijcA1 LYS 332 HG3 0.02 0.07 -0.25 -0.04 1.46 1.26 3ijcA1 LYS 332 HD2 -0.02 -0.08 -0.09 -0.04 1.69 1.46 3ijcA1 LYS 332 HD3 0.00 -0.06 -0.12 -0.04 1.68 1.46 3ijcA1 LYS 332 HE2 -0.01 0.09 -0.25 -0.04 2.99 2.78 3ijcA1 LYS 332 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.86 3ijcA1 PRO 333 HA -0.03 0.07 0.66 -0.51 4.44 4.64 3ijcA1 PRO 333 HB2 -0.45 0.01 -0.04 -0.04 2.28 1.76 3ijcA1 PRO 333 HB3 -1.82 0.03 0.05 -0.04 2.02 0.25 3ijcA1 PRO 333 HG2 -0.43 0.02 0.00 -0.04 2.03 1.58 3ijcA1 PRO 333 HG3 -0.57 0.00 -0.04 -0.04 2.03 1.38 3ijcA1 PRO 333 HD2 -0.25 0.15 0.19 -0.04 3.68 3.73 3ijcA1 PRO 333 HD3 -0.67 0.10 0.11 -0.04 3.65 3.15 3ijcA1 GLY 334 H 0.08 0.66 0.28 -0.55 8.43 8.90 3ijcA1 GLY 334 HA2 0.06 -0.10 0.27 -0.51 4.01 3.74 3ijcA1 GLY 334 HA3 0.00 0.04 0.43 -0.51 4.01 3.97 3ijcA1 LYS 335 H 0.02 0.03 0.10 -0.55 8.42 8.01 3ijcA1 LYS 335 HA 0.02 0.21 0.46 -0.75 4.32 4.26 3ijcA1 LYS 335 HB2 0.01 -0.02 0.07 -0.04 1.87 1.90 3ijcA1 LYS 335 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 3ijcA1 LYS 335 HG2 0.02 0.08 0.00 -0.04 1.46 1.52 3ijcA1 LYS 335 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.34 3ijcA1 LYS 335 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 3ijcA1 LYS 335 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3ijcA1 LYS 335 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3ijcA1 LYS 335 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 3ijcA1 MET 336 H 0.01 0.14 0.11 -0.55 8.47 8.18 3ijcA1 MET 336 HA 0.01 0.12 0.09 -0.75 4.52 3.99 3ijcA1 MET 336 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 3ijcA1 MET 336 HB3 0.00 -0.05 0.07 -0.04 2.03 2.02 3ijcA1 MET 336 HG2 0.00 -0.00 -0.02 -0.04 2.63 2.56 3ijcA1 MET 336 HG3 0.01 0.02 -0.19 -0.04 2.56 2.36 3ijcA1 MET 336 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 3ijcA1 GLU 337 H 0.01 -0.05 -0.43 -0.55 8.60 7.58 3ijcA1 GLU 337 HA 0.00 0.23 0.67 -0.75 4.29 4.44 3ijcA1 GLU 337 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3ijcA1 GLU 337 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.90 3ijcA1 GLU 337 HG2 0.01 0.03 -0.30 -0.04 2.34 2.04 3ijcA1 GLU 337 HG3 0.01 0.02 -0.06 -0.04 2.34 2.26 3ijcA1 ASP 338 H 0.00 0.56 -0.22 -0.55 8.40 8.19 3ijcA1 ASP 338 HA 0.00 -0.01 0.50 -0.75 4.63 4.37 3ijcA1 ASP 338 HB2 -0.00 0.21 0.07 -0.04 2.71 2.95 3ijcA1 ASP 338 HB3 -0.00 0.06 -0.10 -0.04 2.70 2.61 3ijcA1 ASP 339 H 0.00 0.10 0.16 -0.55 8.40 8.11 3ijcA1 ASP 339 HA -0.00 0.13 0.56 -0.75 4.63 4.56 3ijcA1 ASP 339 HB2 0.00 0.11 0.13 -0.04 2.71 2.91 3ijcA1 ASP 339 HB3 0.00 -0.05 0.10 -0.04 2.70 2.70 3ijcA1 ILE 340 H -0.00 0.18 0.18 -0.55 8.25 8.06 3ijcA1 ILE 340 HA -0.02 0.16 0.37 -0.75 4.18 3.93 3ijcA1 ILE 340 HB 0.04 0.15 0.19 -0.04 1.89 2.23 3ijcA1 ILE 340 HG12 0.17 -0.02 0.01 -0.04 1.49 1.61 3ijcA1 ILE 340 HG13 0.06 -0.04 -0.09 -0.04 1.21 1.10 3ijcA1 ILE 340 HG23 -0.02 -0.02 0.05 -0.04 0.93 0.90 3ijcA1 ILE 340 HD13 0.05 0.03 0.05 -0.04 0.88 0.97 3ijcA1 ASP 341 H -0.00 0.04 -0.25 -0.55 8.40 7.64 3ijcA1 ASP 341 HA 0.01 0.18 0.47 -0.75 4.63 4.54 3ijcA1 ASP 341 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.67 3ijcA1 ASP 341 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 3ijcA1 LYS 342 H 0.01 0.31 -0.41 -0.55 8.42 7.77 3ijcA1 LYS 342 HA 0.02 0.18 0.81 -0.75 4.32 4.58 3ijcA1 LYS 342 HB2 0.01 0.03 0.05 -0.04 1.87 1.91 3ijcA1 LYS 342 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 3ijcA1 LYS 342 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 3ijcA1 LYS 342 HG3 0.01 -0.10 -0.15 -0.04 1.46 1.18 3ijcA1 LYS 342 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 3ijcA1 LYS 342 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3ijcA1 LYS 342 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 3ijcA1 LYS 342 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3ijcA1 ILE 343 H 0.01 0.21 -0.23 -0.55 8.25 7.69 3ijcA1 ILE 343 HA 0.03 -0.07 0.54 -0.75 4.18 3.93 3ijcA1 ILE 343 HB -0.01 0.13 0.11 -0.04 1.89 2.09 3ijcA1 ILE 343 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 3ijcA1 ILE 343 HG13 -0.13 -0.02 -0.06 -0.04 1.21 0.96 3ijcA1 ILE 343 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.76 3ijcA1 ILE 343 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 3ijcA1 LYS 344 H 0.07 0.02 0.23 -0.55 8.42 8.18 3ijcA1 LYS 344 HA 0.06 0.23 0.80 -0.75 4.32 4.66 3ijcA1 LYS 344 HB2 0.05 -0.11 0.10 -0.04 1.87 1.86 3ijcA1 LYS 344 HB3 0.03 0.00 0.13 -0.04 1.79 1.92 3ijcA1 LYS 344 HG2 0.03 0.05 -0.06 -0.04 1.46 1.44 3ijcA1 LYS 344 HG3 0.03 0.15 0.01 -0.04 1.46 1.61 3ijcA1 LYS 344 HD2 0.02 -0.03 0.03 -0.04 1.69 1.68 3ijcA1 LYS 344 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 3ijcA1 LYS 344 HE2 0.02 0.06 0.01 -0.04 2.99 3.03 3ijcA1 LYS 344 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 3ijcA1 PRO 345 HA 0.06 0.16 0.06 -0.51 4.44 4.21 3ijcA1 PRO 345 HB2 -0.00 -0.03 -0.06 -0.04 2.28 2.15 3ijcA1 PRO 345 HB3 0.01 0.18 0.05 -0.04 2.02 2.22 3ijcA1 PRO 345 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 3ijcA1 PRO 345 HG3 0.04 0.04 0.12 -0.04 2.03 2.19 3ijcA1 PRO 345 HD2 0.02 0.03 0.19 -0.04 3.68 3.89 3ijcA1 PRO 345 HD3 0.05 0.15 0.26 -0.04 3.65 4.07 3ijcA1 SER 346 H 0.03 0.02 -0.39 -0.55 8.46 7.58 3ijcA1 SER 346 HA -0.02 0.19 0.58 -0.75 4.49 4.49 3ijcA1 SER 346 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 3ijcA1 SER 346 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 3ijcA1 GLU 347 H 0.11 0.45 -0.27 -0.55 8.60 8.34 3ijcA1 GLU 347 HA 0.09 -0.12 0.38 -0.75 4.29 3.89 3ijcA1 GLU 347 HB2 0.19 -0.02 0.21 -0.04 2.09 2.43 3ijcA1 GLU 347 HB3 0.53 0.07 0.17 -0.04 1.99 2.72 3ijcA1 GLU 347 HG2 0.16 0.00 0.05 -0.04 2.34 2.51 3ijcA1 GLU 347 HG3 0.34 0.10 -0.04 -0.04 2.34 2.71 3ijcA1 SER 348 H 0.06 0.02 0.27 -0.55 8.46 8.26 3ijcA1 SER 348 HA -0.01 0.24 0.86 -0.75 4.49 4.83 3ijcA1 SER 348 HB2 0.02 -0.07 0.13 -0.04 3.95 3.98 3ijcA1 SER 348 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 3ijcA1 ASN 349 H 0.11 -0.03 0.05 -0.55 8.53 8.12 3ijcA1 ASN 349 HA 0.05 0.25 0.99 -0.75 4.76 5.30 3ijcA1 ASN 349 HB2 0.06 -0.16 -0.03 -0.04 2.88 2.71 3ijcA1 ASN 349 HB3 0.04 0.18 -0.10 -0.04 2.79 2.88 3ijcA1 ASN 349 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 3ijcA1 ASN 349 HD22 0.01 0.11 -0.02 -0.04 7.74 7.81 3ijcA1 VAL 350 H 0.05 0.21 0.20 -0.55 8.24 8.14 3ijcA1 VAL 350 HA 0.17 0.19 0.74 -0.75 4.13 4.47 3ijcA1 VAL 350 HB 0.14 0.02 -0.03 -0.04 2.12 2.20 3ijcA1 VAL 350 HG13 0.17 -0.03 -0.20 -0.04 0.97 0.88 3ijcA1 VAL 350 HG23 -0.10 -0.01 -0.15 -0.04 0.95 0.64 3ijcA1 THR 351 H 0.18 0.57 0.24 -0.55 8.28 8.72 3ijcA1 THR 351 HA 0.03 0.12 0.95 -0.75 4.39 4.74 3ijcA1 THR 351 HB 0.05 0.01 -0.02 -0.04 4.32 4.32 3ijcA1 THR 351 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.00 3ijcA1 ILE 352 H 0.01 0.17 0.13 -0.55 8.25 8.01 3ijcA1 ILE 352 HA 0.08 0.15 0.91 -0.75 4.18 4.57 3ijcA1 ILE 352 HB -0.04 -0.01 0.14 -0.04 1.89 1.94 3ijcA1 ILE 352 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 3ijcA1 ILE 352 HG13 -0.08 0.05 0.00 -0.04 1.21 1.14 3ijcA1 ILE 352 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.77 3ijcA1 ILE 352 HD13 -0.08 0.02 -0.16 -0.04 0.88 0.61 3ijcA1 LEU 353 H 0.01 0.79 0.47 -0.55 8.37 9.09 3ijcA1 LEU 353 HA -0.02 0.18 0.90 -0.75 4.35 4.65 3ijcA1 LEU 353 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.60 3ijcA1 LEU 353 HB3 0.02 -0.10 0.08 -0.04 1.64 1.60 3ijcA1 LEU 353 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 3ijcA1 LEU 353 HD13 0.00 0.02 -0.17 -0.04 0.93 0.75 3ijcA1 LEU 353 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3ijcA1 GLY 354 H -0.08 0.33 0.20 -0.55 8.43 8.34 3ijcA1 GLY 354 HA2 -0.04 0.08 0.42 -0.51 4.01 3.96 3ijcA1 GLY 354 HA3 -0.11 0.04 0.26 -0.51 4.01 3.69 3ijcA1 ARG 355 H -0.11 0.33 0.14 -0.55 8.46 8.26 3ijcA1 ARG 355 HA -0.35 0.23 0.82 -0.75 4.34 4.29 3ijcA1 ARG 355 HB2 -0.11 -0.02 -0.19 -0.04 1.90 1.54 3ijcA1 ARG 355 HB3 -0.06 -0.01 0.01 -0.04 1.80 1.69 3ijcA1 ARG 355 HG2 -0.10 0.01 -0.25 -0.04 1.67 1.29 3ijcA1 ARG 355 HG3 -0.12 0.00 -0.12 -0.04 1.67 1.39 3ijcA1 ARG 355 HD2 -0.07 -0.01 -0.15 -0.04 3.22 2.95 3ijcA1 ARG 355 HD3 -0.08 -0.01 -0.09 -0.04 3.22 3.00 3ijcA1 PHE 356 H -0.35 0.71 0.22 -0.55 8.34 8.37 3ijcA1 PHE 356 HA -0.04 0.17 0.88 -0.75 4.62 4.89 3ijcA1 PHE 356 HB2 -0.73 -0.11 0.16 -0.04 3.15 2.43 3ijcA1 PHE 356 HB3 -0.94 0.06 -0.03 -0.04 3.06 2.11 3ijcA1 PHE 356 HD2 -0.51 0.04 -0.17 -0.04 7.28 6.59 3ijcA1 PHE 356 HE2 -0.17 0.05 -0.14 -0.04 7.38 7.08 3ijcA1 PHE 356 HZ -0.09 0.07 -0.09 -0.04 7.32 7.16 3ijcA1 ASP 357 H 0.19 0.17 0.10 -0.55 8.40 8.31 3ijcA1 ASP 357 HA -0.20 0.23 0.79 -0.75 4.63 4.70 3ijcA1 ASP 357 HB2 0.07 -0.04 0.09 -0.04 2.71 2.78 3ijcA1 ASP 357 HB3 -0.05 0.07 0.12 -0.04 2.70 2.81 3ijcA1 TYR 358 H -0.44 0.54 0.21 -0.55 8.29 8.04 3ijcA1 TYR 358 HA -0.11 0.09 0.39 -0.75 4.56 4.18 3ijcA1 TYR 358 HB2 -1.24 -0.09 0.03 -0.04 3.06 1.73 3ijcA1 TYR 358 HB3 -0.64 0.11 -0.13 -0.04 2.98 2.28 3ijcA1 TYR 358 HD2 0.07 0.07 -0.50 -0.04 7.15 6.76 3ijcA1 TYR 358 HE2 -0.00 -0.01 -0.21 -0.04 6.85 6.59 3ijcA1 SER 359 H 0.18 0.24 0.08 -0.55 8.46 8.41 3ijcA1 SER 359 HA 0.07 0.21 1.00 -0.75 4.49 5.01 3ijcA1 SER 359 HB2 0.22 0.01 -0.04 -0.04 3.95 4.10 3ijcA1 SER 359 HB3 0.11 -0.01 -0.02 -0.04 3.93 3.97 3ijcA1 GLN 360 H 0.08 0.19 0.11 -0.55 8.47 8.30 3ijcA1 GLN 360 HA 0.08 0.04 0.31 -0.75 4.36 4.03 3ijcA1 GLN 360 HB2 0.11 0.09 -0.25 -0.04 2.15 2.06 3ijcA1 GLN 360 HB3 0.08 -0.02 0.11 -0.04 2.02 2.15 3ijcA1 GLN 360 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 3ijcA1 GLN 360 HG3 0.07 -0.03 -0.04 -0.04 2.39 2.35 3ijcA1 GLN 360 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 3ijcA1 GLN 360 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.67 3ijcA1 CYS 361 H 0.12 0.14 -0.17 -0.55 8.50 8.04 3ijcA1 CYS 361 HA 0.13 0.05 0.78 -0.75 4.58 4.78 3ijcA1 CYS 361 HB2 0.22 0.08 -0.23 -0.04 2.97 3.00 3ijcA1 CYS 361 HB3 0.47 -0.06 -0.04 -0.04 2.97 3.29 3ijcA1 ASP 362 H 0.09 0.07 0.04 -0.55 8.40 8.05 3ijcA1 ASP 362 HA 0.08 0.28 0.95 -0.75 4.63 5.19 3ijcA1 ASP 362 HB2 0.04 0.05 0.21 -0.04 2.71 2.96 3ijcA1 ASP 362 HB3 0.04 -0.00 0.02 -0.04 2.70 2.72 3ijcA1 ILE 363 H 0.09 -0.05 0.02 -0.55 8.25 7.76 3ijcA1 ILE 363 HA 0.14 0.14 0.84 -0.75 4.18 4.54 3ijcA1 ILE 363 HB 0.02 0.08 0.11 -0.04 1.89 2.05 3ijcA1 ILE 363 HG12 0.06 -0.16 0.05 -0.04 1.49 1.40 3ijcA1 ILE 363 HG13 0.06 0.09 -0.20 -0.04 1.21 1.12 3ijcA1 ILE 363 HG23 0.05 -0.02 0.03 -0.04 0.93 0.95 3ijcA1 ILE 363 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 3ijcA1 TRP 364 H 0.18 0.09 0.10 -0.55 7.97 7.80 3ijcA1 TRP 364 HA 0.10 0.21 0.72 -0.75 4.62 4.89 3ijcA1 TRP 364 HB2 0.21 -0.08 0.05 -0.04 3.23 3.37 3ijcA1 TRP 364 HB3 0.13 -0.00 -0.03 -0.04 3.23 3.28 3ijcA1 TRP 364 HD1 0.08 -0.00 0.07 -0.04 7.22 7.33 3ijcA1 TRP 364 HE1 0.13 0.01 0.02 -0.04 10.20 10.32 3ijcA1 TRP 364 HE3 0.13 -0.03 -0.10 -0.04 7.59 7.56 3ijcA1 TRP 364 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 3ijcA1 TRP 364 HZ3 -0.14 0.03 -0.05 -0.04 7.13 6.93 3ijcA1 TRP 364 HH2 -0.16 -0.01 -0.02 -0.04 7.19 6.96 3ijcA1 TYR 365 H 0.49 0.04 0.07 -0.55 8.29 8.34 3ijcA1 TYR 365 HA 0.08 0.08 0.32 -0.75 4.56 4.29 3ijcA1 TYR 365 HB2 -0.41 -0.13 -0.10 -0.04 3.06 2.38 3ijcA1 TYR 365 HB3 -0.34 0.11 0.36 -0.04 2.98 3.08 3ijcA1 TYR 365 HD2 -0.05 -0.06 0.12 -0.04 7.15 7.12 3ijcA1 TYR 365 HE2 -0.12 0.09 0.14 -0.04 6.85 6.92 3ijcA1 MET 366 H 0.06 0.09 -0.04 -0.55 8.47 8.03 3ijcA1 MET 366 HA -0.00 0.26 0.81 -0.75 4.52 4.83 3ijcA1 MET 366 HB2 0.09 -0.07 0.05 -0.04 2.15 2.18 3ijcA1 MET 366 HB3 0.06 0.13 0.01 -0.04 2.03 2.18 3ijcA1 MET 366 HG2 0.08 -0.05 -0.78 -0.04 2.63 1.85 3ijcA1 MET 366 HG3 0.09 -0.11 -0.19 -0.04 2.56 2.31 3ijcA1 MET 366 HE3 0.05 -0.03 -0.22 -0.04 2.10 1.86 3ijcA1 ARG 367 H -0.08 0.72 0.29 -0.55 8.46 8.84 3ijcA1 ARG 367 HA -0.18 0.02 0.73 -0.75 4.34 4.16 3ijcA1 ARG 367 HB2 -0.16 0.07 0.29 -0.04 1.90 2.06 3ijcA1 ARG 367 HB3 -0.21 0.06 0.17 -0.04 1.80 1.77 3ijcA1 ARG 367 HG2 -0.31 0.05 0.04 -0.04 1.67 1.41 3ijcA1 ARG 367 HG3 -0.47 -0.08 -0.16 -0.04 1.67 0.92 3ijcA1 ARG 367 HD2 -0.23 -0.04 0.15 -0.04 3.22 3.06 3ijcA1 ARG 367 HD3 -0.45 0.04 0.13 -0.04 3.22 2.90 3ijcA1 PHE 368 H -0.32 0.05 0.18 -0.55 8.34 7.70 3ijcA1 PHE 368 HA 0.05 0.24 1.07 -0.75 4.62 5.23 3ijcA1 PHE 368 HB2 0.12 0.03 -0.00 -0.04 3.15 3.25 3ijcA1 PHE 368 HB3 0.05 -0.03 -0.01 -0.04 3.06 3.03 3ijcA1 PHE 368 HD2 0.07 0.04 -0.27 -0.04 7.28 7.07 3ijcA1 PHE 368 HE2 0.05 -0.03 -0.28 -0.04 7.38 7.08 3ijcA1 PHE 368 HZ 0.03 0.21 -0.41 -0.04 7.32 7.12 3ijcA1 SER 369 H 0.32 0.56 0.39 -0.55 8.46 9.18 3ijcA1 SER 369 HA 0.24 0.14 0.72 -0.75 4.49 4.84 3ijcA1 SER 369 HB2 0.19 0.01 0.24 -0.04 3.95 4.35 3ijcA1 SER 369 HB3 0.12 0.09 -0.07 -0.04 3.93 4.02 3ijcA1 THR 370 H 0.32 0.23 0.25 -0.55 8.28 8.54 3ijcA1 THR 370 HA 0.31 0.25 1.11 -0.75 4.39 5.32 3ijcA1 THR 370 HB 0.17 -0.09 0.19 -0.04 4.32 4.55 3ijcA1 THR 370 HG23 0.22 -0.01 -0.07 -0.04 1.22 1.31 3ijcA1 ASP 371 H -0.04 0.24 0.20 -0.55 8.40 8.25 3ijcA1 ASP 371 HA 0.22 0.14 0.57 -0.75 4.63 4.81 3ijcA1 ASP 371 HB2 -0.28 0.00 0.19 -0.04 2.71 2.59 3ijcA1 ASP 371 HB3 -0.99 0.09 0.12 -0.04 2.70 1.88 3ijcA1 PHE 372 H -0.38 0.19 0.17 -0.55 8.34 7.76 3ijcA1 PHE 372 HA -0.71 0.14 0.44 -0.75 4.62 3.74 3ijcA1 PHE 372 HB2 -1.82 0.01 0.21 -0.04 3.15 1.51 3ijcA1 PHE 372 HB3 -0.94 0.01 0.22 -0.04 3.06 2.31 3ijcA1 PHE 372 HD2 -1.75 -0.04 -0.05 -0.04 7.28 5.40 3ijcA1 PHE 372 HE2 -1.35 0.00 0.00 -0.04 7.38 6.00 3ijcA1 PHE 372 HZ -0.46 0.00 0.01 -0.04 7.32 6.83 3ijcA1 TRP 373 H 0.06 0.00 -0.10 -0.55 7.97 7.38 3ijcA1 TRP 373 HA -0.10 0.20 0.37 -0.75 4.62 4.34 3ijcA1 TRP 373 HB2 -0.01 -0.11 0.03 -0.04 3.23 3.10 3ijcA1 TRP 373 HB3 0.02 0.06 0.06 -0.04 3.23 3.32 3ijcA1 TRP 373 HD1 -0.03 -0.03 0.02 -0.04 7.22 7.14 3ijcA1 TRP 373 HE1 -0.13 0.05 0.02 -0.04 10.20 10.10 3ijcA1 TRP 373 HE3 0.05 0.01 0.03 -0.04 7.59 7.64 3ijcA1 TRP 373 HZ2 -0.07 0.01 0.00 -0.04 7.44 7.34 3ijcA1 TRP 373 HZ3 0.10 -0.00 -0.00 -0.04 7.13 7.18 3ijcA1 TRP 373 HH2 0.09 0.00 -0.00 -0.04 7.19 7.24 3ijcA1 GLN 374 H 0.04 0.22 -0.58 -0.55 8.47 7.60 3ijcA1 GLN 374 HA 0.09 0.03 0.25 -0.75 4.36 3.98 3ijcA1 GLN 374 HB2 0.09 0.14 0.21 -0.04 2.15 2.54 3ijcA1 GLN 374 HB3 0.10 -0.04 0.18 -0.04 2.02 2.22 3ijcA1 GLN 374 HG2 0.10 0.07 -0.00 -0.04 2.40 2.53 3ijcA1 GLN 374 HG3 0.01 0.08 -0.23 -0.04 2.39 2.20 3ijcA1 GLN 374 HE21 0.09 -0.19 0.03 -0.04 6.97 6.86 3ijcA1 GLN 374 HE22 0.06 0.05 -0.01 -0.04 7.69 7.75 3ijcA1 LYS 375 H 0.12 -0.05 -0.24 -0.55 8.42 7.69 3ijcA1 LYS 375 HA 0.10 0.21 0.65 -0.75 4.32 4.53 3ijcA1 LYS 375 HB2 0.08 -0.05 -0.01 -0.04 1.87 1.84 3ijcA1 LYS 375 HB3 0.15 0.01 0.03 -0.04 1.79 1.94 3ijcA1 LYS 375 HG2 0.07 0.07 -0.06 -0.04 1.46 1.51 3ijcA1 LYS 375 HG3 0.18 -0.04 -0.17 -0.04 1.46 1.40 3ijcA1 LYS 375 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.66 3ijcA1 LYS 375 HD3 0.07 0.03 -0.02 -0.04 1.68 1.72 3ijcA1 LYS 375 HE2 -0.13 0.03 -0.03 -0.04 2.99 2.82 3ijcA1 LYS 375 HE3 -0.22 -0.00 -0.03 -0.04 2.99 2.71 3ijcA1 MET 376 H -0.03 -0.02 0.02 -0.55 8.47 7.89 3ijcA1 MET 376 HA 0.07 0.39 0.89 -0.75 4.52 5.11 3ijcA1 MET 376 HB2 -0.12 0.14 0.03 -0.04 2.15 2.16 3ijcA1 MET 376 HB3 -0.27 -0.00 -0.28 -0.04 2.03 1.44 3ijcA1 MET 376 HG2 -0.73 -0.19 -0.02 -0.04 2.63 1.64 3ijcA1 MET 376 HG3 -0.35 0.04 -0.20 -0.04 2.56 2.01 3ijcA1 MET 376 HE3 -0.46 -0.02 -0.03 -0.04 2.10 1.55 3ijcA1 LEU 377 H 0.18 0.54 0.28 -0.55 8.37 8.83 3ijcA1 LEU 377 HA 0.27 0.28 0.93 -0.75 4.35 5.08 3ijcA1 LEU 377 HB2 0.13 0.02 -0.14 -0.04 1.64 1.61 3ijcA1 LEU 377 HB3 0.23 -0.01 0.08 -0.04 1.64 1.89 3ijcA1 LEU 377 HG 0.22 -0.03 -0.26 -0.04 1.64 1.53 3ijcA1 LEU 377 HD13 -0.13 0.03 -0.13 -0.04 0.93 0.67 3ijcA1 LEU 377 HD23 -0.24 -0.01 -0.17 -0.04 0.89 0.43 3ijcA1 ALA 378 H 0.34 0.70 0.34 -0.55 8.40 9.23 3ijcA1 ALA 378 HA 0.14 0.38 1.11 -0.75 4.34 5.22 3ijcA1 ALA 378 HB3 0.01 -0.03 -0.10 -0.04 1.41 1.25 3ijcA1 LEU 379 H 0.11 0.70 0.29 -0.55 8.37 8.92 3ijcA1 LEU 379 HA 0.11 0.16 0.71 -0.75 4.35 4.59 3ijcA1 LEU 379 HB2 0.25 -0.04 -0.16 -0.04 1.64 1.65 3ijcA1 LEU 379 HB3 0.24 -0.05 -0.02 -0.04 1.64 1.77 3ijcA1 LEU 379 HG -0.08 0.10 -0.42 -0.04 1.64 1.20 3ijcA1 LEU 379 HD13 0.09 -0.02 -0.25 -0.04 0.93 0.71 3ijcA1 LEU 379 HD23 -0.50 -0.03 -0.20 -0.04 0.89 0.12 3ijcA1 GLY 380 H 0.01 0.21 -0.01 -0.55 8.43 8.09 3ijcA1 GLY 380 HA2 -0.03 0.21 0.90 -0.51 4.01 4.59 3ijcA1 GLY 380 HA3 -0.02 -0.00 0.27 -0.51 4.01 3.75 3ijcA1 ASN 381 H 0.03 0.41 0.25 -0.55 8.53 8.68 3ijcA1 ASN 381 HA 0.08 0.27 0.96 -0.75 4.76 5.31 3ijcA1 ASN 381 HB2 0.16 0.14 0.03 -0.04 2.88 3.17 3ijcA1 ASN 381 HB3 0.24 0.02 -0.05 -0.04 2.79 2.95 3ijcA1 ASN 381 HD21 0.14 -0.09 -0.07 -0.04 7.03 6.97 3ijcA1 ASN 381 HD22 0.31 0.51 0.03 -0.04 7.74 8.55 3ijcA1 GLN 382 H 0.08 0.68 0.43 -0.55 8.47 9.11 3ijcA1 GLN 382 HA 0.03 0.01 0.54 -0.75 4.36 4.18 3ijcA1 GLN 382 HB2 0.04 -0.01 0.18 -0.04 2.15 2.32 3ijcA1 GLN 382 HB3 0.06 -0.05 0.16 -0.04 2.02 2.15 3ijcA1 GLN 382 HG2 0.06 0.22 0.10 -0.04 2.40 2.74 3ijcA1 GLN 382 HG3 0.04 0.00 -0.07 -0.04 2.39 2.33 3ijcA1 GLN 382 HE21 0.05 -0.05 -0.07 -0.04 6.97 6.86 3ijcA1 GLN 382 HE22 0.05 0.09 -0.05 -0.04 7.69 7.73 3ijcA1 VAL 383 H 0.03 0.03 -0.41 -0.55 8.24 7.35 3ijcA1 VAL 383 HA -0.00 0.41 0.87 -0.75 4.13 4.66 3ijcA1 VAL 383 HB -0.00 0.05 0.18 -0.04 2.12 2.32 3ijcA1 VAL 383 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 3ijcA1 VAL 383 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 3ijcA1 GLY 384 H -0.03 0.24 -0.28 -0.55 8.43 7.81 3ijcA1 GLY 384 HA2 -0.13 0.04 0.14 -0.51 4.01 3.55 3ijcA1 GLY 384 HA3 -0.17 0.14 0.05 -0.51 4.01 3.52 3ijcA1 LYS 385 H -0.06 -0.06 -0.22 -0.55 8.42 7.52 3ijcA1 LYS 385 HA -0.20 0.23 0.85 -0.75 4.32 4.45 3ijcA1 LYS 385 HB2 -0.11 0.04 -0.04 -0.04 1.87 1.72 3ijcA1 LYS 385 HB3 -0.06 -0.09 0.01 -0.04 1.79 1.61 3ijcA1 LYS 385 HG2 -0.75 0.02 -0.33 -0.04 1.46 0.36 3ijcA1 LYS 385 HG3 -0.35 0.04 -0.08 -0.04 1.46 1.02 3ijcA1 LYS 385 HD2 -0.13 0.01 -0.09 -0.04 1.69 1.44 3ijcA1 LYS 385 HD3 -0.11 -0.05 -0.10 -0.04 1.68 1.38 3ijcA1 LYS 385 HE2 -0.67 0.01 -0.11 -0.04 2.99 2.17 3ijcA1 LYS 385 HE3 -0.31 -0.00 -0.12 -0.04 2.99 2.52 3ijcA1 LEU 386 H -0.39 0.70 0.34 -0.55 8.37 8.48 3ijcA1 LEU 386 HA -0.21 0.22 0.96 -0.75 4.35 4.56 3ijcA1 LEU 386 HB2 -0.64 0.02 0.13 -0.04 1.64 1.11 3ijcA1 LEU 386 HB3 -0.48 0.01 -0.21 -0.04 1.64 0.92 3ijcA1 LEU 386 HG -0.30 0.01 -0.21 -0.04 1.64 1.10 3ijcA1 LEU 386 HD13 -0.78 -0.02 -0.20 -0.04 0.93 -0.11 3ijcA1 LEU 386 HD23 -0.20 0.01 -0.24 -0.04 0.89 0.41 3ijcA1 TYR 387 H -0.09 0.75 0.32 -0.55 8.29 8.71 3ijcA1 TYR 387 HA -0.51 0.19 0.91 -0.75 4.56 4.40 3ijcA1 TYR 387 HB2 -0.50 0.00 0.12 -0.04 3.06 2.65 3ijcA1 TYR 387 HB3 -1.55 0.02 -0.04 -0.04 2.98 1.37 3ijcA1 TYR 387 HD2 -0.26 0.11 -0.11 -0.04 7.15 6.84 3ijcA1 TYR 387 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 3ijcA1 VAL 388 H -0.46 0.88 0.34 -0.55 8.24 8.45 3ijcA1 VAL 388 HA -0.07 0.34 1.00 -0.75 4.13 4.66 3ijcA1 VAL 388 HB -0.13 0.02 0.07 -0.04 2.12 2.03 3ijcA1 VAL 388 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.78 3ijcA1 VAL 388 HG23 -0.31 -0.03 -0.28 -0.04 0.95 0.28 3ijcA1 TRP 389 H 0.34 0.72 0.31 -0.55 7.97 8.79 3ijcA1 TRP 389 HA -0.06 0.33 0.95 -0.75 4.62 5.08 3ijcA1 TRP 389 HB2 -0.21 -0.06 0.01 -0.04 3.23 2.93 3ijcA1 TRP 389 HB3 -0.38 0.03 -0.25 -0.04 3.23 2.59 3ijcA1 TRP 389 HD1 -0.41 0.07 -0.35 -0.04 7.22 6.48 3ijcA1 TRP 389 HE1 -0.04 0.05 -0.11 -0.04 10.20 10.06 3ijcA1 TRP 389 HE3 -0.05 0.08 -0.25 -0.04 7.59 7.32 3ijcA1 TRP 389 HZ2 0.11 0.19 -0.30 -0.04 7.44 7.40 3ijcA1 TRP 389 HZ3 -0.09 -0.02 -0.21 -0.04 7.13 6.76 3ijcA1 TRP 389 HH2 -0.43 -0.02 -0.23 -0.04 7.19 6.48 3ijcA1 ASP 390 H 0.15 0.81 0.31 -0.55 8.40 9.12 3ijcA1 ASP 390 HA 0.27 0.10 0.75 -0.75 4.63 5.01 3ijcA1 ASP 390 HB2 0.31 0.07 0.13 -0.04 2.71 3.19 3ijcA1 ASP 390 HB3 0.11 -0.04 0.32 -0.04 2.70 3.06 3ijcA1 LEU 391 H 0.14 0.83 0.32 -0.55 8.37 9.11 3ijcA1 LEU 391 HA 0.08 0.09 0.48 -0.75 4.35 4.25 3ijcA1 LEU 391 HB2 0.10 0.10 -0.07 -0.04 1.64 1.73 3ijcA1 LEU 391 HB3 0.09 -0.03 0.06 -0.04 1.64 1.72 3ijcA1 LEU 391 HG 0.11 0.05 -0.29 -0.04 1.64 1.46 3ijcA1 LEU 391 HD13 0.10 -0.00 -0.25 -0.04 0.93 0.74 3ijcA1 LEU 391 HD23 0.07 -0.02 -0.25 -0.04 0.89 0.65 3ijcA1 GLU 392 H 0.10 0.07 -0.24 -0.55 8.60 7.98 3ijcA1 GLU 392 HA 0.05 0.15 0.51 -0.75 4.29 4.24 3ijcA1 GLU 392 HB2 0.07 -0.04 0.11 -0.04 2.09 2.19 3ijcA1 GLU 392 HB3 0.03 0.00 0.18 -0.04 1.99 2.16 3ijcA1 GLU 392 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 3ijcA1 GLU 392 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 3ijcA1 VAL 393 H 0.04 0.65 0.12 -0.55 8.24 8.50 3ijcA1 VAL 393 HA 0.00 0.10 0.62 -0.75 4.13 4.10 3ijcA1 VAL 393 HB -0.01 -0.16 0.01 -0.04 2.12 1.92 3ijcA1 VAL 393 HG13 0.01 0.06 -0.29 -0.04 0.97 0.71 3ijcA1 VAL 393 HG23 0.03 0.01 -0.45 -0.04 0.95 0.50 3ijcA1 GLU 394 H -0.00 0.12 0.12 -0.55 8.60 8.29 3ijcA1 GLU 394 HA 0.02 0.12 0.24 -0.75 4.29 3.91 3ijcA1 GLU 394 HB2 0.01 -0.00 0.02 -0.04 2.09 2.08 3ijcA1 GLU 394 HB3 0.02 0.01 0.09 -0.04 1.99 2.06 3ijcA1 GLU 394 HG2 0.00 0.02 0.00 -0.04 2.34 2.33 3ijcA1 GLU 394 HG3 -0.00 -0.01 0.11 -0.04 2.34 2.40 3ijcA1 ASP 395 H -0.00 0.14 -0.11 -0.55 8.40 7.87 3ijcA1 ASP 395 HA 0.06 0.24 0.76 -0.75 4.63 4.93 3ijcA1 ASP 395 HB2 0.02 -0.06 0.00 -0.04 2.71 2.63 3ijcA1 ASP 395 HB3 0.21 0.03 0.09 -0.04 2.70 2.98 3ijcA1 PRO 396 HA 0.15 0.12 0.35 -0.51 4.44 4.56 3ijcA1 PRO 396 HB2 0.05 0.07 -0.07 -0.04 2.28 2.29 3ijcA1 PRO 396 HB3 0.03 0.02 -0.03 -0.04 2.02 2.00 3ijcA1 PRO 396 HG2 0.03 0.03 0.02 -0.04 2.03 2.08 3ijcA1 PRO 396 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 3ijcA1 PRO 396 HD2 0.11 0.13 0.20 -0.04 3.68 4.08 3ijcA1 PRO 396 HD3 0.07 0.20 0.20 -0.04 3.65 4.08 3ijcA1 HIS 397 H 0.29 0.19 -0.14 -0.55 8.41 8.20 3ijcA1 HIS 397 HA 0.19 0.04 0.36 -0.75 4.63 4.47 3ijcA1 HIS 397 HB2 0.06 -0.02 0.19 -0.04 3.26 3.45 3ijcA1 HIS 397 HB3 0.02 0.27 0.29 -0.04 3.20 3.73 3ijcA1 HIS 397 HD2 0.05 0.00 -0.06 -0.04 6.97 6.92 3ijcA1 HIS 397 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 3ijcA1 LYS 398 H -0.12 0.32 -0.58 -0.55 8.42 7.49 3ijcA1 LYS 398 HA -0.12 0.13 0.57 -0.75 4.32 4.15 3ijcA1 LYS 398 HB2 -0.10 0.02 0.03 -0.04 1.87 1.79 3ijcA1 LYS 398 HB3 -0.08 -0.01 0.11 -0.04 1.79 1.76 3ijcA1 LYS 398 HG2 -0.35 0.06 -0.06 -0.04 1.46 1.07 3ijcA1 LYS 398 HG3 -0.74 -0.08 -0.11 -0.04 1.46 0.49 3ijcA1 LYS 398 HD2 -0.08 -0.17 0.04 -0.04 1.69 1.44 3ijcA1 LYS 398 HD3 -0.07 0.03 0.02 -0.04 1.68 1.61 3ijcA1 LYS 398 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 3ijcA1 LYS 398 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 3ijcA1 ALA 399 H 0.13 0.32 -0.29 -0.55 8.40 8.02 3ijcA1 ALA 399 HA 0.03 0.16 0.33 -0.75 4.34 4.11 3ijcA1 ALA 399 HB3 -0.25 -0.03 -0.08 -0.04 1.41 1.01 3ijcA1 LYS 400 H 0.06 0.36 0.28 -0.55 8.42 8.57 3ijcA1 LYS 400 HA 0.06 0.17 0.96 -0.75 4.32 4.76 3ijcA1 LYS 400 HB2 0.04 -0.07 0.19 -0.04 1.87 1.99 3ijcA1 LYS 400 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 3ijcA1 LYS 400 HG2 0.02 0.04 -0.01 -0.04 1.46 1.46 3ijcA1 LYS 400 HG3 0.02 0.07 0.02 -0.04 1.46 1.54 3ijcA1 LYS 400 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3ijcA1 LYS 400 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3ijcA1 LYS 400 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 3ijcA1 LYS 400 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3ijcA1 CYS 401 H 0.02 0.18 0.20 -0.55 8.50 8.35 3ijcA1 CYS 401 HA -0.37 0.27 0.83 -0.75 4.58 4.55 3ijcA1 CYS 401 HB2 -0.15 0.00 0.00 -0.04 2.97 2.79 3ijcA1 CYS 401 HB3 -0.08 -0.03 0.10 -0.04 2.97 2.92 3ijcA1 THR 402 H -0.24 0.80 0.45 -0.55 8.28 8.74 3ijcA1 THR 402 HA -0.11 0.14 0.80 -0.75 4.39 4.47 3ijcA1 THR 402 HB 0.00 0.07 0.09 -0.04 4.32 4.44 3ijcA1 THR 402 HG23 0.05 0.02 -0.01 -0.04 1.22 1.25 3ijcA1 THR 403 H -0.16 0.18 0.16 -0.55 8.28 7.92 3ijcA1 THR 403 HA -0.43 0.31 1.21 -0.75 4.39 4.73 3ijcA1 THR 403 HB -0.41 0.01 -0.04 -0.04 4.32 3.84 3ijcA1 THR 403 HG23 -0.48 -0.00 -0.12 -0.04 1.22 0.58 3ijcA1 LEU 404 H -0.48 0.71 0.27 -0.55 8.37 8.33 3ijcA1 LEU 404 HA -0.30 0.16 0.91 -0.75 4.35 4.37 3ijcA1 LEU 404 HB2 -1.03 -0.05 0.05 -0.04 1.64 0.56 3ijcA1 LEU 404 HB3 -1.84 0.01 -0.07 -0.04 1.64 -0.30 3ijcA1 LEU 404 HG -0.46 -0.01 -0.39 -0.04 1.64 0.73 3ijcA1 LEU 404 HD13 -0.96 -0.01 -0.23 -0.04 0.93 -0.31 3ijcA1 LEU 404 HD23 -0.08 0.07 -0.15 -0.04 0.89 0.69 3ijcA1 THR 405 H 0.01 0.25 0.20 -0.55 8.28 8.19 3ijcA1 THR 405 HA -0.03 0.25 0.95 -0.75 4.39 4.80 3ijcA1 THR 405 HB -0.02 0.06 -0.02 -0.04 4.32 4.29 3ijcA1 THR 405 HG23 -0.14 -0.01 -0.20 -0.04 1.22 0.83 3ijcA1 HIS 406 H 0.06 0.44 0.20 -0.55 8.41 8.57 3ijcA1 HIS 406 HA 0.10 0.13 0.70 -0.75 4.63 4.81 3ijcA1 HIS 406 HB2 0.04 0.07 -0.05 -0.04 3.26 3.27 3ijcA1 HIS 406 HB3 -0.34 -0.04 0.08 -0.04 3.20 2.85 3ijcA1 HIS 406 HD2 -0.09 0.05 0.05 -0.04 6.97 6.93 3ijcA1 HIS 406 HE1 -0.14 0.06 -0.03 -0.04 7.75 7.59 3ijcA1 HIS 407 H -0.19 0.18 0.10 -0.55 8.41 7.95 3ijcA1 HIS 407 HA -0.03 0.14 0.29 -0.75 4.63 4.28 3ijcA1 HIS 407 HB2 -0.03 0.05 0.09 -0.04 3.26 3.32 3ijcA1 HIS 407 HB3 -0.11 0.00 0.10 -0.04 3.20 3.16 3ijcA1 HIS 407 HD2 -0.38 -0.01 0.07 -0.04 6.97 6.60 3ijcA1 HIS 407 HE1 0.04 0.02 -0.05 -0.04 7.75 7.71 3ijcA1 LYS 408 H 0.20 -0.00 -0.33 -0.55 8.42 7.73 3ijcA1 LYS 408 HA 0.02 0.23 0.78 -0.75 4.32 4.60 3ijcA1 LYS 408 HB2 0.24 -0.03 -0.01 -0.04 1.87 2.03 3ijcA1 LYS 408 HB3 0.22 0.01 0.05 -0.04 1.79 2.04 3ijcA1 LYS 408 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 3ijcA1 LYS 408 HG3 -0.50 -0.06 -0.23 -0.04 1.46 0.63 3ijcA1 LYS 408 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 3ijcA1 LYS 408 HD3 0.05 0.01 -0.04 -0.04 1.68 1.67 3ijcA1 LYS 408 HE2 0.08 0.02 -0.03 -0.04 2.99 3.01 3ijcA1 LYS 408 HE3 0.20 -0.01 -0.04 -0.04 2.99 3.10 3ijcA1 CYS 409 H -0.15 0.36 -0.32 -0.55 8.50 7.85 3ijcA1 CYS 409 HA -0.47 0.03 0.75 -0.75 4.58 4.14 3ijcA1 CYS 409 HB2 -2.62 -0.09 -0.01 -0.04 2.97 0.22 3ijcA1 CYS 409 HB3 -0.63 0.03 0.24 -0.04 2.97 2.57 3ijcA1 GLY 410 H -0.04 0.09 0.04 -0.55 8.43 7.98 3ijcA1 GLY 410 HA2 -0.06 0.45 0.79 -0.51 4.01 4.68 3ijcA1 GLY 410 HA3 -0.02 0.00 0.15 -0.51 4.01 3.63 3ijcA1 ALA 411 H -0.01 -0.03 -0.01 -0.55 8.40 7.81 3ijcA1 ALA 411 HA 0.01 0.25 0.76 -0.75 4.34 4.61 3ijcA1 ALA 411 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 3ijcA1 ALA 412 H 0.01 0.10 0.16 -0.55 8.40 8.12 3ijcA1 ALA 412 HA 0.01 0.03 0.39 -0.75 4.34 4.01 3ijcA1 ALA 412 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 3ijcA1 ILE 413 H -0.00 0.51 0.20 -0.55 8.25 8.41 3ijcA1 ILE 413 HA 0.02 0.18 0.76 -0.75 4.18 4.39 3ijcA1 ILE 413 HB -0.02 -0.09 0.10 -0.04 1.89 1.84 3ijcA1 ILE 413 HG12 -0.03 -0.03 -0.17 -0.04 1.49 1.23 3ijcA1 ILE 413 HG13 -0.07 0.06 -0.14 -0.04 1.21 1.03 3ijcA1 ILE 413 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3ijcA1 ILE 413 HD13 -0.14 0.00 -0.25 -0.04 0.88 0.45 3ijcA1 ARG 414 H 0.04 0.56 0.37 -0.55 8.46 8.87 3ijcA1 ARG 414 HA 0.04 0.10 0.60 -0.75 4.34 4.33 3ijcA1 ARG 414 HB2 0.10 0.08 0.08 -0.04 1.90 2.12 3ijcA1 ARG 414 HB3 0.16 0.08 0.19 -0.04 1.80 2.19 3ijcA1 ARG 414 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 3ijcA1 ARG 414 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 3ijcA1 ARG 414 HD2 0.03 -0.10 -0.22 -0.04 3.22 2.90 3ijcA1 ARG 414 HD3 -0.04 -0.12 -0.04 -0.04 3.22 2.98 3ijcA1 GLN 415 H 0.04 0.20 0.21 -0.55 8.47 8.37 3ijcA1 GLN 415 HA -0.00 0.28 0.70 -0.75 4.36 4.58 3ijcA1 GLN 415 HB2 0.01 0.27 -0.03 -0.04 2.15 2.35 3ijcA1 GLN 415 HB3 0.04 -0.20 -0.01 -0.04 2.02 1.80 3ijcA1 GLN 415 HG2 0.02 0.15 0.14 -0.04 2.40 2.67 3ijcA1 GLN 415 HG3 -0.02 0.06 0.22 -0.04 2.39 2.61 3ijcA1 GLN 415 HE21 -0.03 -0.05 0.17 -0.04 6.97 7.03 3ijcA1 GLN 415 HE22 -0.06 0.04 0.15 -0.04 7.69 7.77 3ijcA1 THR 416 H 0.01 0.34 0.21 -0.55 8.28 8.30 3ijcA1 THR 416 HA -0.04 0.31 1.00 -0.75 4.39 4.92 3ijcA1 THR 416 HB -0.20 -0.02 -0.07 -0.04 4.32 3.99 3ijcA1 THR 416 HG23 -0.08 -0.02 -0.29 -0.04 1.22 0.79 3ijcA1 SER 417 H -0.04 0.53 0.25 -0.55 8.46 8.65 3ijcA1 SER 417 HA 0.17 0.14 0.55 -0.75 4.49 4.59 3ijcA1 SER 417 HB2 0.12 0.34 -0.22 -0.04 3.95 4.15 3ijcA1 SER 417 HB3 0.16 -0.10 -0.15 -0.04 3.93 3.81 3ijcA1 PHE 418 H 0.55 0.23 0.10 -0.55 8.34 8.66 3ijcA1 PHE 418 HA 0.12 0.29 0.94 -0.75 4.62 5.22 3ijcA1 PHE 418 HB2 0.35 0.00 0.11 -0.04 3.15 3.57 3ijcA1 PHE 418 HB3 0.10 0.05 0.06 -0.04 3.06 3.23 3ijcA1 PHE 418 HD2 0.15 0.07 -0.32 -0.04 7.28 7.15 3ijcA1 PHE 418 HE2 0.06 0.05 -0.27 -0.04 7.38 7.17 3ijcA1 PHE 418 HZ -0.12 0.03 -0.24 -0.04 7.32 6.94 3ijcA1 SER 419 H -0.29 0.50 0.25 -0.55 8.46 8.37 3ijcA1 SER 419 HA -0.85 0.13 0.54 -0.75 4.49 3.56 3ijcA1 SER 419 HB2 -0.42 0.04 0.15 -0.04 3.95 3.68 3ijcA1 SER 419 HB3 -1.15 0.12 0.11 -0.04 3.93 2.97 3ijcA1 ARG 420 H -0.11 0.25 0.17 -0.55 8.46 8.21 3ijcA1 ARG 420 HA -1.22 0.08 0.46 -0.75 4.34 2.91 3ijcA1 ARG 420 HB2 -0.20 0.10 0.22 -0.04 1.90 1.97 3ijcA1 ARG 420 HB3 -0.25 0.01 0.12 -0.04 1.80 1.63 3ijcA1 ARG 420 HG2 -0.67 -0.03 0.02 -0.04 1.67 0.95 3ijcA1 ARG 420 HG3 -0.87 0.00 0.17 -0.04 1.67 0.93 3ijcA1 ARG 420 HD2 -0.13 0.11 0.18 -0.04 3.22 3.34 3ijcA1 ARG 420 HD3 -0.22 -0.01 0.03 -0.04 3.22 2.98 3ijcA1 ASP 421 H -0.18 0.03 -0.22 -0.55 8.40 7.48 3ijcA1 ASP 421 HA -0.11 0.23 0.65 -0.75 4.63 4.64 3ijcA1 ASP 421 HB2 -0.04 0.07 0.14 -0.04 2.71 2.83 3ijcA1 ASP 421 HB3 -0.09 0.05 0.04 -0.04 2.70 2.66 3ijcA1 SER 422 H -0.12 0.35 -0.55 -0.55 8.46 7.60 3ijcA1 SER 422 HA 0.05 0.07 0.24 -0.75 4.49 4.10 3ijcA1 SER 422 HB2 0.01 0.20 0.09 -0.04 3.95 4.21 3ijcA1 SER 422 HB3 -0.09 -0.04 0.14 -0.04 3.93 3.90 3ijcA1 SER 423 H 0.01 -0.04 -0.28 -0.55 8.46 7.60 3ijcA1 SER 423 HA 0.07 0.20 0.42 -0.75 4.49 4.42 3ijcA1 SER 423 HB2 0.03 0.06 0.09 -0.04 3.95 4.09 3ijcA1 SER 423 HB3 0.01 0.08 -0.05 -0.04 3.93 3.93 3ijcA1 ILE 424 H 0.09 -0.01 -0.05 -0.55 8.25 7.73 3ijcA1 ILE 424 HA 0.26 0.35 1.00 -0.75 4.18 5.04 3ijcA1 ILE 424 HB -0.04 -0.13 0.01 -0.04 1.89 1.69 3ijcA1 ILE 424 HG12 0.13 0.15 -0.23 -0.04 1.49 1.50 3ijcA1 ILE 424 HG13 0.05 -0.17 -0.30 -0.04 1.21 0.75 3ijcA1 ILE 424 HG23 0.28 0.01 -0.24 -0.04 0.93 0.94 3ijcA1 ILE 424 HD13 0.15 0.02 -0.12 -0.04 0.88 0.89 3ijcA1 LEU 425 H 0.25 0.84 0.30 -0.55 8.37 9.21 3ijcA1 LEU 425 HA -0.10 0.24 0.93 -0.75 4.35 4.66 3ijcA1 LEU 425 HB2 -0.47 -0.00 -0.16 -0.04 1.64 0.96 3ijcA1 LEU 425 HB3 -0.25 0.00 0.04 -0.04 1.64 1.40 3ijcA1 LEU 425 HG -0.34 0.00 -0.41 -0.04 1.64 0.85 3ijcA1 LEU 425 HD13 -1.18 0.02 -0.25 -0.04 0.93 -0.52 3ijcA1 LEU 425 HD23 -0.81 -0.01 -0.22 -0.04 0.89 -0.20 3ijcA1 ILE 426 H 0.07 0.59 0.22 -0.55 8.25 8.57 3ijcA1 ILE 426 HA 0.03 0.41 1.10 -0.75 4.18 4.97 3ijcA1 ILE 426 HB -0.33 -0.05 0.00 -0.04 1.89 1.47 3ijcA1 ILE 426 HG12 0.10 -0.07 -0.25 -0.04 1.49 1.23 3ijcA1 ILE 426 HG13 -1.55 -0.02 -0.19 -0.04 1.21 -0.59 3ijcA1 ILE 426 HG23 -0.46 -0.00 -0.28 -0.04 0.93 0.15 3ijcA1 ILE 426 HD13 -0.23 0.01 -0.20 -0.04 0.88 0.42 3ijcA1 ALA 427 H 0.16 0.54 0.31 -0.55 8.40 8.86 3ijcA1 ALA 427 HA 0.01 0.29 0.94 -0.75 4.34 4.83 3ijcA1 ALA 427 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.43 3ijcA1 VAL 428 H 0.06 0.53 0.28 -0.55 8.24 8.56 3ijcA1 VAL 428 HA 0.14 0.29 1.08 -0.75 4.13 4.89 3ijcA1 VAL 428 HB 0.08 -0.01 0.04 -0.04 2.12 2.19 3ijcA1 VAL 428 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.75 3ijcA1 VAL 428 HG23 0.07 0.06 -0.31 -0.04 0.95 0.74 3ijcA1 CYS 429 H 0.09 0.30 0.30 -0.55 8.50 8.65 3ijcA1 CYS 429 HA 0.05 0.36 0.97 -0.75 4.58 5.21 3ijcA1 CYS 429 HB2 0.18 -0.13 0.02 -0.04 2.97 3.01 3ijcA1 CYS 429 HB3 0.09 -0.14 -0.08 -0.04 2.97 2.80 3ijcA1 ASP 430 H 0.00 0.63 0.24 -0.55 8.40 8.73 3ijcA1 ASP 430 HA -0.13 0.04 0.51 -0.75 4.63 4.30 3ijcA1 ASP 430 HB2 -0.01 -0.06 0.23 -0.04 2.71 2.83 3ijcA1 ASP 430 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 3ijcA1 ASP 431 H 0.03 0.03 -0.28 -0.55 8.40 7.63 3ijcA1 ASP 431 HA 0.00 0.30 0.66 -0.75 4.63 4.84 3ijcA1 ASP 431 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 3ijcA1 ASP 431 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 3ijcA1 ALA 432 H 0.01 0.27 -0.42 -0.55 8.40 7.72 3ijcA1 ALA 432 HA 0.04 0.06 0.29 -0.75 4.34 3.97 3ijcA1 ALA 432 HB3 -0.13 0.09 0.04 -0.04 1.41 1.37 3ijcA1 SER 433 H 0.07 -0.05 -0.22 -0.55 8.46 7.71 3ijcA1 SER 433 HA -0.11 0.31 0.89 -0.75 4.49 4.82 3ijcA1 SER 433 HB2 -0.17 0.09 0.03 -0.04 3.95 3.86 3ijcA1 SER 433 HB3 0.06 0.02 -0.06 -0.04 3.93 3.91 3ijcA1 ILE 434 H -0.32 0.76 0.43 -0.55 8.25 8.56 3ijcA1 ILE 434 HA 0.01 0.27 0.93 -0.75 4.18 4.64 3ijcA1 ILE 434 HB -0.25 -0.08 0.03 -0.04 1.89 1.55 3ijcA1 ILE 434 HG12 0.01 0.03 -0.13 -0.04 1.49 1.36 3ijcA1 ILE 434 HG13 -0.05 -0.01 -0.46 -0.04 1.21 0.65 3ijcA1 ILE 434 HG23 -0.13 -0.00 -0.25 -0.04 0.93 0.50 3ijcA1 ILE 434 HD13 -0.18 -0.01 -0.19 -0.04 0.88 0.45 3ijcA1 TRP 435 H 0.16 0.70 0.32 -0.55 7.97 8.60 3ijcA1 TRP 435 HA -0.15 0.19 1.05 -0.75 4.62 4.95 3ijcA1 TRP 435 HB2 0.13 -0.03 0.10 -0.04 3.23 3.38 3ijcA1 TRP 435 HB3 0.02 0.02 -0.02 -0.04 3.23 3.20 3ijcA1 TRP 435 HD1 -0.01 0.11 -0.39 -0.04 7.22 6.89 3ijcA1 TRP 435 HE1 -0.03 -0.07 -0.18 -0.04 10.20 9.87 3ijcA1 TRP 435 HE3 -0.40 0.04 -0.03 -0.04 7.59 7.16 3ijcA1 TRP 435 HZ2 -0.07 0.08 -0.13 -0.04 7.44 7.28 3ijcA1 TRP 435 HZ3 -0.94 -0.03 -0.13 -0.04 7.13 5.98 3ijcA1 TRP 435 HH2 -0.20 -0.03 -0.33 -0.04 7.19 6.58 3ijcA1 ARG 436 H -0.15 0.61 0.28 -0.55 8.46 8.64 3ijcA1 ARG 436 HA 0.07 0.26 1.08 -0.75 4.34 5.00 3ijcA1 ARG 436 HB2 -0.04 -0.01 -0.16 -0.04 1.90 1.65 3ijcA1 ARG 436 HB3 -0.08 -0.02 0.07 -0.04 1.80 1.73 3ijcA1 ARG 436 HG2 0.07 -0.04 -0.41 -0.04 1.67 1.25 3ijcA1 ARG 436 HG3 0.10 -0.02 -0.16 -0.04 1.67 1.55 3ijcA1 ARG 436 HD2 0.11 0.02 -0.23 -0.04 3.22 3.08 3ijcA1 ARG 436 HD3 0.03 0.10 -0.19 -0.04 3.22 3.13 3ijcA1 TRP 437 H 0.29 0.64 0.29 -0.55 7.97 8.64 3ijcA1 TRP 437 HA 0.12 0.23 0.96 -0.75 4.62 5.17 3ijcA1 TRP 437 HB2 -0.09 0.01 0.06 -0.04 3.23 3.17 3ijcA1 TRP 437 HB3 0.11 -0.02 -0.23 -0.04 3.23 3.04 3ijcA1 TRP 437 HD1 -0.01 0.15 -0.28 -0.04 7.22 7.04 3ijcA1 TRP 437 HE1 -0.01 0.01 -0.20 -0.04 10.20 9.96 3ijcA1 TRP 437 HE3 0.14 -0.02 -0.61 -0.04 7.59 7.06 3ijcA1 TRP 437 HZ2 -0.10 0.02 -0.27 -0.04 7.44 7.04 3ijcA1 TRP 437 HZ3 0.08 0.09 -0.02 -0.04 7.13 7.23 3ijcA1 TRP 437 HH2 0.04 0.22 -0.28 -0.04 7.19 7.13 3ijcA1 ASP 438 H 0.27 0.61 0.32 -0.55 8.40 9.05 3ijcA1 ASP 438 HA 0.27 0.22 1.00 -0.75 4.63 5.37 3ijcA1 ASP 438 HB2 0.12 -0.01 0.12 -0.04 2.71 2.90 3ijcA1 ASP 438 HB3 0.11 0.11 0.01 -0.04 2.70 2.89 3ijcA1 ARG 439 H 0.13 0.70 0.34 -0.55 8.46 9.07 3ijcA1 ARG 439 HA -0.47 0.05 0.54 -0.75 4.34 3.71 3ijcA1 ARG 439 HB2 -0.20 -0.00 0.06 -0.04 1.90 1.72 3ijcA1 ARG 439 HB3 -0.08 -0.03 0.19 -0.04 1.80 1.83 3ijcA1 ARG 439 HG2 -0.17 0.04 -0.06 -0.04 1.67 1.43 3ijcA1 ARG 439 HG3 -0.64 0.03 0.06 -0.04 1.67 1.09 3ijcA1 ARG 439 HD2 -0.54 -0.08 -0.07 -0.04 3.22 2.49 3ijcA1 ARG 439 HD3 -0.08 0.21 0.03 -0.04 3.22 3.33 3ijcA1 LEU 440 H -0.13 0.69 0.36 -0.55 8.37 8.75 3ijcA1 LEU 440 HA -0.03 0.17 0.37 -0.75 4.35 4.11 3ijcA1 LEU 440 HB2 0.00 -0.02 0.05 -0.04 1.64 1.64 3ijcA1 LEU 440 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 3ijcA1 LEU 440 HG 0.06 0.00 -0.15 -0.04 1.64 1.51 3ijcA1 LEU 440 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 3ijcA1 LEU 440 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83