============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 33 0.840 41.224 37.070 36.582 -99.200 -91.000 HIS 38 0.900 35.155 34.544 37.243 -99.200 -91.000 TYR 39 0.840 27.645 34.738 34.061 -99.200 -91.000 TYR 40 0.840 31.038 38.477 40.807 -99.200 -91.000 PHE 42 1.000 26.106 42.935 43.172 -99.200 -91.000 PHE 59 1.000 19.313 43.926 34.194 -99.200 -91.000 PHE 68 1.000 24.010 42.315 20.268 -99.200 -91.000 TYR 91 0.840 23.437 49.095 -0.574 -99.200 -91.000 TRP 92 1.040 14.947 54.353 0.948 -99.200 -91.000 TRP6 92 1.020 14.704 55.717 2.852 -99.200 -91.000 TRP 100 1.040 19.933 62.298 1.646 -99.200 -91.000 TRP6 100 1.020 20.704 61.060 3.496 -99.200 -91.000 TYR 111 0.840 27.661 57.212 15.599 -99.200 -91.000 PHE 133 1.000 14.518 62.719 9.986 -99.200 -91.000 TYR 134 0.840 16.540 59.230 7.325 -99.200 -91.000 TRP 137 1.040 20.067 66.035 7.730 -99.200 -91.000 TRP6 137 1.020 21.743 65.151 6.330 -99.200 -91.000 TRP 141 1.040 29.377 70.914 10.996 -99.200 -91.000 TRP6 141 1.020 27.997 69.793 12.543 -99.200 -91.000 TYR 149 0.840 25.657 57.980 20.127 -99.200 -91.000 PHE 157 1.000 25.941 50.186 8.484 -99.200 -91.000 TYR 169 0.840 18.326 45.347 12.318 -99.200 -91.000 HIS 185 0.900 17.313 32.249 27.016 -99.200 -91.000 TRP 187 1.040 14.446 37.217 23.977 -99.200 -91.000 TRP6 187 1.020 13.842 35.492 22.494 -99.200 -91.000 HIS 197 0.900 12.901 34.191 32.786 -99.200 -91.000 TYR 198 0.840 11.220 43.779 29.026 -99.200 -91.000 TRP 200 1.040 7.805 46.009 35.387 -99.200 -91.000 TRP6 200 1.020 6.674 47.299 33.775 -99.200 -91.000 TYR 202 0.840 11.592 50.084 39.096 -99.200 -91.000 TYR 220 0.840 15.546 53.380 20.498 -99.200 -91.000 TRP 232 1.040 27.774 41.532 21.839 -99.200 -91.000 TRP6 232 1.020 27.727 40.828 19.591 -99.200 -91.000 TYR 258 0.840 35.796 51.241 9.753 -99.200 -91.000 TRP 259 1.040 35.321 58.203 10.383 -99.200 -91.000 TRP6 259 1.020 35.841 59.651 8.595 -99.200 -91.000 TYR 265 0.840 42.405 55.706 17.346 -99.200 -91.000 TRP 270 1.040 32.088 46.496 19.304 -99.200 -91.000 TRP6 270 1.020 31.590 46.197 21.587 -99.200 -91.000 TRP 275 1.040 45.596 48.552 28.554 -99.200 -91.000 TRP6 275 1.020 44.480 49.713 30.273 -99.200 -91.000 TRP 311 1.040 38.137 51.340 27.843 -99.200 -91.000 TRP6 311 1.020 38.384 50.601 30.065 -99.200 -91.000 HIS 313 0.900 34.400 53.188 26.118 -99.200 -91.000 PHE 321 1.000 15.580 48.304 31.820 -99.200 -91.000 TYR 324 0.840 31.387 51.275 30.250 -99.200 -91.000 PHE 327 1.000 35.685 43.920 23.912 -99.200 -91.000 TYR 343 0.840 24.698 53.667 36.942 -99.200 -91.000 TYR 353 0.840 40.994 52.780 34.480 -99.200 -91.000 HIS 354 0.900 38.326 53.459 40.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blsA1 PRO 2 HA 0.05 -0.16 0.21 -0.51 4.44 4.04 1blsA1 PRO 2 HB2 -0.07 0.05 -0.09 -0.04 2.28 2.13 1blsA1 PRO 2 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 1blsA1 PRO 2 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 1blsA1 PRO 2 HG3 -0.09 0.03 0.03 -0.04 2.03 1.96 1blsA1 PRO 2 HD2 -0.02 -0.01 0.06 -0.04 3.68 3.67 1blsA1 PRO 2 HD3 -0.02 -0.00 0.04 -0.04 3.65 3.63 1blsA1 VAL 3 H 0.11 0.09 -0.04 -0.55 8.24 7.85 1blsA1 VAL 3 HA 0.09 0.19 0.55 -0.75 4.13 4.20 1blsA1 VAL 3 HB 0.05 -0.13 0.14 -0.04 2.12 2.14 1blsA1 VAL 3 HG13 0.04 0.12 0.07 -0.04 0.97 1.16 1blsA1 VAL 3 HG23 0.04 -0.04 -0.07 -0.04 0.95 0.84 1blsA1 SER 4 H 0.05 0.20 0.15 -0.55 8.46 8.32 1blsA1 SER 4 HA 0.02 0.02 0.37 -0.75 4.49 4.15 1blsA1 SER 4 HB2 -0.03 -0.03 0.19 -0.04 3.95 4.04 1blsA1 SER 4 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 1blsA1 GLU 5 H 0.04 0.09 -0.84 -0.55 8.60 7.35 1blsA1 GLU 5 HA -0.03 0.17 0.36 -0.75 4.29 4.04 1blsA1 GLU 5 HB2 0.04 -0.09 0.05 -0.04 2.09 2.05 1blsA1 GLU 5 HB3 0.06 0.05 -0.00 -0.04 1.99 2.05 1blsA1 GLU 5 HG2 0.08 -0.04 -0.00 -0.04 2.34 2.33 1blsA1 GLU 5 HG3 0.08 0.01 0.03 -0.04 2.34 2.41 1blsA1 LYS 6 H 0.02 0.07 -0.22 -0.55 8.42 7.73 1blsA1 LYS 6 HA 0.03 0.12 0.49 -0.75 4.32 4.21 1blsA1 LYS 6 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 1blsA1 LYS 6 HB3 0.01 0.05 -0.07 -0.04 1.79 1.74 1blsA1 LYS 6 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 1blsA1 LYS 6 HG3 0.02 0.02 0.01 -0.04 1.46 1.48 1blsA1 LYS 6 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1blsA1 LYS 6 HD3 0.03 -0.03 0.18 -0.04 1.68 1.82 1blsA1 LYS 6 HE2 0.04 0.01 0.02 -0.04 2.99 3.01 1blsA1 LYS 6 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1blsA1 GLN 7 H -0.01 0.19 -0.18 -0.55 8.47 7.93 1blsA1 GLN 7 HA -0.02 0.04 0.49 -0.75 4.36 4.12 1blsA1 GLN 7 HB2 -0.01 -0.11 0.24 -0.04 2.15 2.23 1blsA1 GLN 7 HB3 -0.04 0.08 0.05 -0.04 2.02 2.06 1blsA1 GLN 7 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 1blsA1 GLN 7 HG3 -0.01 -0.02 0.07 -0.04 2.39 2.38 1blsA1 GLN 7 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 1blsA1 GLN 7 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1blsA1 LEU 8 H -0.06 0.55 -0.05 -0.55 8.37 8.25 1blsA1 LEU 8 HA -0.15 0.07 0.45 -0.75 4.35 3.97 1blsA1 LEU 8 HB2 -0.20 0.03 -0.00 -0.04 1.64 1.42 1blsA1 LEU 8 HB3 -0.11 0.12 0.11 -0.04 1.64 1.72 1blsA1 LEU 8 HG -0.18 -0.08 -0.06 -0.04 1.64 1.28 1blsA1 LEU 8 HD13 -0.51 0.02 -0.03 -0.04 0.93 0.37 1blsA1 LEU 8 HD23 -0.40 0.01 -0.04 -0.04 0.89 0.42 1blsA1 ALA 9 H -0.00 0.47 -0.12 -0.55 8.40 8.19 1blsA1 ALA 9 HA -0.17 0.03 0.42 -0.75 4.34 3.86 1blsA1 ALA 9 HB3 0.13 0.03 0.12 -0.04 1.41 1.65 1blsA1 GLU 10 H -0.03 0.25 -0.59 -0.55 8.60 7.68 1blsA1 GLU 10 HA -0.01 0.03 0.47 -0.75 4.29 4.03 1blsA1 GLU 10 HB2 -0.02 0.16 0.24 -0.04 2.09 2.43 1blsA1 GLU 10 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.88 1blsA1 GLU 10 HG2 0.00 -0.05 0.04 -0.04 2.34 2.30 1blsA1 GLU 10 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1blsA1 VAL 11 H -0.07 0.50 0.00 -0.55 8.24 8.13 1blsA1 VAL 11 HA -0.04 0.00 0.37 -0.75 4.13 3.71 1blsA1 VAL 11 HB -0.11 0.11 0.19 -0.04 2.12 2.28 1blsA1 VAL 11 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 1blsA1 VAL 11 HG23 -0.06 0.13 0.09 -0.04 0.95 1.07 1blsA1 VAL 12 H -0.18 0.51 -0.17 -0.55 8.24 7.86 1blsA1 VAL 12 HA -0.09 0.04 0.41 -0.75 4.13 3.74 1blsA1 VAL 12 HB -0.54 0.05 0.08 -0.04 2.12 1.67 1blsA1 VAL 12 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.63 1blsA1 VAL 12 HG23 -0.39 0.09 0.00 -0.04 0.95 0.61 1blsA1 ALA 13 H -0.07 0.47 -0.14 -0.55 8.40 8.12 1blsA1 ALA 13 HA 0.06 -0.03 0.42 -0.75 4.34 4.03 1blsA1 ALA 13 HB3 0.08 0.02 0.15 -0.04 1.41 1.62 1blsA1 ASN 14 H -0.03 0.75 -0.14 -0.55 8.53 8.56 1blsA1 ASN 14 HA -0.02 -0.02 0.41 -0.75 4.76 4.38 1blsA1 ASN 14 HB2 -0.02 0.18 0.09 -0.04 2.88 3.10 1blsA1 ASN 14 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.68 1blsA1 ASN 14 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 1blsA1 ASN 14 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1blsA1 THR 15 H -0.04 0.33 -0.43 -0.55 8.28 7.59 1blsA1 THR 15 HA 0.00 0.10 0.78 -0.75 4.39 4.52 1blsA1 THR 15 HB 0.00 0.06 0.13 -0.04 4.32 4.48 1blsA1 THR 15 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 1blsA1 ILE 16 H -0.11 0.70 0.13 -0.55 8.25 8.42 1blsA1 ILE 16 HA -0.14 0.02 0.48 -0.75 4.18 3.78 1blsA1 ILE 16 HB -0.49 0.07 0.04 -0.04 1.89 1.47 1blsA1 ILE 16 HG12 -0.07 0.16 0.06 -0.04 1.49 1.61 1blsA1 ILE 16 HG13 -0.03 -0.05 -0.09 -0.04 1.21 1.00 1blsA1 ILE 16 HG23 -0.74 -0.02 -0.18 -0.04 0.93 -0.05 1blsA1 ILE 16 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 1blsA1 THR 17 H -0.16 0.64 -0.01 -0.55 8.28 8.19 1blsA1 THR 17 HA -0.17 -0.02 0.39 -0.75 4.39 3.83 1blsA1 THR 17 HB -0.05 0.12 0.09 -0.04 4.32 4.44 1blsA1 THR 17 HG23 -0.02 -0.03 -0.13 -0.04 1.22 0.99 1blsA1 PRO 18 HA -0.04 0.03 0.46 -0.51 4.44 4.39 1blsA1 PRO 18 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.23 1blsA1 PRO 18 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 1blsA1 PRO 18 HG2 -0.02 0.20 0.10 -0.04 2.03 2.27 1blsA1 PRO 18 HG3 -0.02 -0.03 0.04 -0.04 2.03 1.97 1blsA1 PRO 18 HD2 -0.06 0.25 -0.75 -0.04 3.68 3.08 1blsA1 PRO 18 HD3 -0.06 0.12 -0.12 -0.04 3.65 3.55 1blsA1 LEU 19 H -0.08 0.35 -0.39 -0.55 8.37 7.70 1blsA1 LEU 19 HA -0.08 -0.01 0.39 -0.75 4.35 3.90 1blsA1 LEU 19 HB2 -0.07 0.27 0.17 -0.04 1.64 1.97 1blsA1 LEU 19 HB3 -0.15 0.08 0.08 -0.04 1.64 1.61 1blsA1 LEU 19 HG -0.01 0.02 -0.02 -0.04 1.64 1.59 1blsA1 LEU 19 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1blsA1 LEU 19 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.58 1blsA1 MET 20 H -0.15 0.61 -0.12 -0.55 8.47 8.27 1blsA1 MET 20 HA -0.15 -0.05 0.36 -0.75 4.52 3.92 1blsA1 MET 20 HB2 -0.10 0.09 0.06 -0.04 2.15 2.15 1blsA1 MET 20 HB3 -0.07 0.13 0.01 -0.04 2.03 2.07 1blsA1 MET 20 HG2 -0.15 -0.08 -0.10 -0.04 2.63 2.26 1blsA1 MET 20 HG3 -0.22 0.36 0.01 -0.04 2.56 2.66 1blsA1 MET 20 HE3 -0.18 0.00 -0.09 -0.04 2.10 1.78 1blsA1 LYS 21 H -0.07 0.32 -0.31 -0.55 8.42 7.81 1blsA1 LYS 21 HA -0.04 0.06 0.41 -0.75 4.32 4.00 1blsA1 LYS 21 HB2 -0.03 0.08 0.10 -0.04 1.87 1.98 1blsA1 LYS 21 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.69 1blsA1 LYS 21 HG2 -0.04 0.37 0.13 -0.04 1.46 1.88 1blsA1 LYS 21 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 1blsA1 LYS 21 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1blsA1 LYS 21 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1blsA1 LYS 21 HE2 -0.02 0.07 0.01 -0.04 2.99 3.00 1blsA1 LYS 21 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1blsA1 ALA 22 H -0.05 0.53 -0.08 -0.55 8.40 8.26 1blsA1 ALA 22 HA -0.02 0.04 0.50 -0.75 4.34 4.10 1blsA1 ALA 22 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 1blsA1 GLN 23 H -0.09 0.58 -0.09 -0.55 8.47 8.32 1blsA1 GLN 23 HA -0.01 0.12 0.68 -0.75 4.36 4.39 1blsA1 GLN 23 HB2 -0.29 0.06 -0.06 -0.04 2.15 1.82 1blsA1 GLN 23 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.95 1blsA1 GLN 23 HG2 -0.07 -0.01 -0.06 -0.04 2.40 2.22 1blsA1 GLN 23 HG3 -0.13 -0.05 -0.05 -0.04 2.39 2.12 1blsA1 GLN 23 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.91 1blsA1 GLN 23 HE22 0.04 -0.01 -0.08 -0.04 7.69 7.60 1blsA1 SER 24 H -0.05 0.13 -0.67 -0.55 8.46 7.33 1blsA1 SER 24 HA -0.04 0.22 0.35 -0.75 4.49 4.27 1blsA1 SER 24 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.90 1blsA1 SER 24 HB3 -0.02 0.03 0.04 -0.04 3.93 3.93 1blsA1 VAL 25 H -0.07 0.32 0.00 -0.55 8.24 7.94 1blsA1 VAL 25 HA 0.02 0.16 0.61 -0.75 4.13 4.17 1blsA1 VAL 25 HB -0.10 -0.09 0.02 -0.04 2.12 1.92 1blsA1 VAL 25 HG13 0.06 -0.04 -0.15 -0.04 0.97 0.79 1blsA1 VAL 25 HG23 -0.30 -0.00 -0.22 -0.04 0.95 0.38 1blsA1 PRO 26 HA -0.01 0.04 0.44 -0.51 4.44 4.40 1blsA1 PRO 26 HB2 0.11 0.15 0.08 -0.04 2.28 2.58 1blsA1 PRO 26 HB3 -0.12 -0.08 0.06 -0.04 2.02 1.84 1blsA1 PRO 26 HG2 0.16 0.14 0.10 -0.04 2.03 2.39 1blsA1 PRO 26 HG3 -0.12 0.04 0.07 -0.04 2.03 1.98 1blsA1 PRO 26 HD2 0.12 -0.00 0.10 -0.04 3.68 3.85 1blsA1 PRO 26 HD3 0.05 0.32 0.32 -0.04 3.65 4.30 1blsA1 GLY 27 H 0.16 0.17 0.10 -0.55 8.43 8.32 1blsA1 GLY 27 HA2 0.19 0.09 0.55 -0.51 4.01 4.33 1blsA1 GLY 27 HA3 0.22 0.12 0.26 -0.51 4.01 4.10 1blsA1 MET 28 H 0.32 0.68 0.24 -0.55 8.47 9.17 1blsA1 MET 28 HA 0.24 0.29 0.85 -0.75 4.52 5.14 1blsA1 MET 28 HB2 0.14 0.03 -0.27 -0.04 2.15 2.00 1blsA1 MET 28 HB3 0.19 -0.08 -0.09 -0.04 2.03 2.02 1blsA1 MET 28 HG2 0.19 -0.07 -0.30 -0.04 2.63 2.42 1blsA1 MET 28 HG3 0.11 0.29 -0.03 -0.04 2.56 2.89 1blsA1 MET 28 HE3 0.13 -0.03 -0.11 -0.04 2.10 2.05 1blsA1 ALA 29 H -0.04 0.63 0.35 -0.55 8.40 8.80 1blsA1 ALA 29 HA 0.21 0.17 1.00 -0.75 4.34 4.96 1blsA1 ALA 29 HB3 0.13 -0.03 0.05 -0.04 1.41 1.52 1blsA1 VAL 30 H 0.25 1.06 0.47 -0.55 8.24 9.46 1blsA1 VAL 30 HA 0.19 0.37 1.04 -0.75 4.13 4.97 1blsA1 VAL 30 HB 0.46 -0.05 0.04 -0.04 2.12 2.53 1blsA1 VAL 30 HG13 0.25 0.01 -0.11 -0.04 0.97 1.07 1blsA1 VAL 30 HG23 0.24 -0.02 -0.23 -0.04 0.95 0.90 1blsA1 ALA 31 H 0.18 0.58 0.40 -0.55 8.40 9.01 1blsA1 ALA 31 HA 0.12 0.45 1.05 -0.75 4.34 5.21 1blsA1 ALA 31 HB3 0.17 -0.03 -0.03 -0.04 1.41 1.47 1blsA1 VAL 32 H 0.12 0.69 0.35 -0.55 8.24 8.85 1blsA1 VAL 32 HA 0.07 0.26 1.01 -0.75 4.13 4.71 1blsA1 VAL 32 HB 0.20 -0.04 0.15 -0.04 2.12 2.38 1blsA1 VAL 32 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1blsA1 VAL 32 HG23 0.12 -0.01 -0.11 -0.04 0.95 0.90 1blsA1 ILE 33 H 0.03 0.56 0.16 -0.55 8.25 8.44 1blsA1 ILE 33 HA 0.03 0.18 0.71 -0.75 4.18 4.35 1blsA1 ILE 33 HB -0.05 0.00 -0.15 -0.04 1.89 1.65 1blsA1 ILE 33 HG12 -0.11 0.00 -0.23 -0.04 1.49 1.11 1blsA1 ILE 33 HG13 -0.04 -0.07 -0.16 -0.04 1.21 0.90 1blsA1 ILE 33 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1blsA1 ILE 33 HD13 -0.07 0.01 -0.24 -0.04 0.88 0.54 1blsA1 TYR 34 H 0.17 0.60 0.09 -0.55 8.29 8.60 1blsA1 TYR 34 HA -0.01 0.12 0.72 -0.75 4.56 4.64 1blsA1 TYR 34 HB2 0.02 0.05 -0.20 -0.04 3.06 2.89 1blsA1 TYR 34 HB3 0.12 0.02 0.06 -0.04 2.98 3.15 1blsA1 TYR 34 HD2 -0.00 0.04 0.02 -0.04 7.15 7.16 1blsA1 TYR 34 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 1blsA1 GLN 35 H -0.13 0.38 0.15 -0.55 8.47 8.33 1blsA1 GLN 35 HA -0.15 0.09 0.38 -0.75 4.36 3.93 1blsA1 GLN 35 HB2 -0.17 0.00 0.26 -0.04 2.15 2.20 1blsA1 GLN 35 HB3 -0.23 0.02 0.10 -0.04 2.02 1.87 1blsA1 GLN 35 HG2 -0.99 -0.15 -0.64 -0.04 2.40 0.59 1blsA1 GLN 35 HG3 -0.36 0.06 -0.11 -0.04 2.39 1.94 1blsA1 GLN 35 HE21 -0.31 -0.05 -0.02 -0.04 6.97 6.55 1blsA1 GLN 35 HE22 -1.75 0.02 -0.08 -0.04 7.69 5.84 1blsA1 GLY 36 H -0.08 0.18 -0.05 -0.55 8.43 7.93 1blsA1 GLY 36 HA2 -0.08 0.01 0.22 -0.51 4.01 3.65 1blsA1 GLY 36 HA3 -0.07 0.06 0.36 -0.51 4.01 3.85 1blsA1 LYS 37 H -0.05 0.17 -0.69 -0.55 8.42 7.31 1blsA1 LYS 37 HA -0.12 0.21 0.93 -0.75 4.32 4.58 1blsA1 LYS 37 HB2 -0.08 0.06 -0.09 -0.04 1.87 1.72 1blsA1 LYS 37 HB3 -0.07 0.05 0.08 -0.04 1.79 1.80 1blsA1 LYS 37 HG2 -0.26 -0.08 -0.05 -0.04 1.46 1.03 1blsA1 LYS 37 HG3 -0.29 0.13 -0.01 -0.04 1.46 1.24 1blsA1 LYS 37 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 1blsA1 LYS 37 HD3 -0.10 -0.07 0.03 -0.04 1.68 1.51 1blsA1 LYS 37 HE2 -0.07 0.06 -0.07 -0.04 2.99 2.87 1blsA1 LYS 37 HE3 -0.06 -0.09 0.04 -0.04 2.99 2.84 1blsA1 PRO 38 HA -0.19 0.12 0.58 -0.51 4.44 4.43 1blsA1 PRO 38 HB2 -0.55 -0.02 -0.09 -0.04 2.28 1.57 1blsA1 PRO 38 HB3 -0.14 0.01 -0.05 -0.04 2.02 1.80 1blsA1 PRO 38 HG2 -0.15 -0.00 0.07 -0.04 2.03 1.91 1blsA1 PRO 38 HG3 -0.04 0.05 0.00 -0.04 2.03 2.00 1blsA1 PRO 38 HD2 -0.16 0.11 0.23 -0.04 3.68 3.81 1blsA1 PRO 38 HD3 -0.11 0.23 0.06 -0.04 3.65 3.79 1blsA1 HIS 39 H -0.19 0.46 0.29 -0.55 8.41 8.42 1blsA1 HIS 39 HA -0.35 0.12 0.91 -0.75 4.63 4.56 1blsA1 HIS 39 HB2 0.03 -0.00 0.22 -0.04 3.26 3.47 1blsA1 HIS 39 HB3 -0.20 -0.03 0.01 -0.04 3.20 2.94 1blsA1 HIS 39 HD2 -0.03 -0.06 0.02 -0.04 6.97 6.85 1blsA1 HIS 39 HE1 0.17 0.11 0.02 -0.04 7.75 8.00 1blsA1 TYR 40 H -0.32 0.17 0.16 -0.55 8.29 7.75 1blsA1 TYR 40 HA -0.07 0.34 1.10 -0.75 4.56 5.18 1blsA1 TYR 40 HB2 -0.12 -0.02 0.07 -0.04 3.06 2.94 1blsA1 TYR 40 HB3 -0.06 -0.01 -0.02 -0.04 2.98 2.86 1blsA1 TYR 40 HD2 -0.03 0.04 -0.08 -0.04 7.15 7.04 1blsA1 TYR 40 HE2 -0.02 0.09 -0.09 -0.04 6.85 6.79 1blsA1 TYR 41 H 0.18 0.99 0.47 -0.55 8.29 9.38 1blsA1 TYR 41 HA -0.11 0.09 0.82 -0.75 4.56 4.61 1blsA1 TYR 41 HB2 0.18 -0.04 0.05 -0.04 3.06 3.21 1blsA1 TYR 41 HB3 -0.12 0.01 0.02 -0.04 2.98 2.86 1blsA1 TYR 41 HD2 0.04 0.02 -0.10 -0.04 7.15 7.07 1blsA1 TYR 41 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.76 1blsA1 THR 42 H -0.31 0.25 0.21 -0.55 8.28 7.89 1blsA1 THR 42 HA 0.03 0.22 1.02 -0.75 4.39 4.91 1blsA1 THR 42 HB -0.05 -0.00 0.04 -0.04 4.32 4.26 1blsA1 THR 42 HG23 0.08 0.05 -0.37 -0.04 1.22 0.95 1blsA1 PHE 43 H 0.25 0.62 0.35 -0.55 8.34 9.00 1blsA1 PHE 43 HA 0.09 0.12 0.87 -0.75 4.62 4.95 1blsA1 PHE 43 HB2 0.09 -0.03 -0.03 -0.04 3.15 3.14 1blsA1 PHE 43 HB3 0.07 -0.01 0.07 -0.04 3.06 3.15 1blsA1 PHE 43 HD2 0.09 0.10 -0.11 -0.04 7.28 7.32 1blsA1 PHE 43 HE2 0.09 -0.01 -0.14 -0.04 7.38 7.28 1blsA1 PHE 43 HZ 0.01 -0.03 -0.18 -0.04 7.32 7.08 1blsA1 GLY 44 H 0.21 0.12 0.20 -0.55 8.43 8.41 1blsA1 GLY 44 HA2 0.11 0.02 0.41 -0.51 4.01 4.04 1blsA1 GLY 44 HA3 0.14 0.34 0.65 -0.51 4.01 4.63 1blsA1 LYS 45 H 0.10 0.60 0.23 -0.55 8.42 8.79 1blsA1 LYS 45 HA 0.10 0.10 0.96 -0.75 4.32 4.72 1blsA1 LYS 45 HB2 0.05 -0.02 -0.15 -0.04 1.87 1.72 1blsA1 LYS 45 HB3 0.07 -0.02 -0.31 -0.04 1.79 1.49 1blsA1 LYS 45 HG2 0.04 -0.02 -0.04 -0.04 1.46 1.40 1blsA1 LYS 45 HG3 0.02 0.00 -0.08 -0.04 1.46 1.36 1blsA1 LYS 45 HD2 0.05 0.05 -0.39 -0.04 1.69 1.36 1blsA1 LYS 45 HD3 0.06 0.00 -0.48 -0.04 1.68 1.23 1blsA1 LYS 45 HE2 0.04 -0.04 -0.11 -0.04 2.99 2.84 1blsA1 LYS 45 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 1blsA1 ALA 46 H 0.10 0.79 0.17 -0.55 8.40 8.91 1blsA1 ALA 46 HA 0.07 0.10 0.53 -0.75 4.34 4.29 1blsA1 ALA 46 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.30 1blsA1 ASP 47 H 0.13 0.42 0.09 -0.55 8.40 8.49 1blsA1 ASP 47 HA 0.34 0.11 0.75 -0.75 4.63 5.07 1blsA1 ASP 47 HB2 0.27 0.16 -0.16 -0.04 2.71 2.94 1blsA1 ASP 47 HB3 0.16 -0.02 0.07 -0.04 2.70 2.86 1blsA1 ILE 48 H 0.23 0.25 0.05 -0.55 8.25 8.23 1blsA1 ILE 48 HA 0.00 0.13 0.40 -0.75 4.18 3.96 1blsA1 ILE 48 HB -0.12 -0.05 0.12 -0.04 1.89 1.80 1blsA1 ILE 48 HG12 -0.15 0.03 -0.04 -0.04 1.49 1.28 1blsA1 ILE 48 HG13 -0.25 -0.01 -0.02 -0.04 1.21 0.90 1blsA1 ILE 48 HG23 -0.11 0.02 -0.08 -0.04 0.93 0.73 1blsA1 ILE 48 HD13 -0.73 0.03 -0.01 -0.04 0.88 0.13 1blsA1 ALA 49 H 0.02 0.09 0.01 -0.55 8.40 7.97 1blsA1 ALA 49 HA -0.02 0.12 0.42 -0.75 4.34 4.10 1blsA1 ALA 49 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1blsA1 ALA 50 H 0.04 0.00 -0.26 -0.55 8.40 7.64 1blsA1 ALA 50 HA 0.02 0.13 0.49 -0.75 4.34 4.23 1blsA1 ALA 50 HB3 0.07 -0.01 0.02 -0.04 1.41 1.45 1blsA1 ASN 51 H 0.04 0.07 -0.86 -0.55 8.53 7.24 1blsA1 ASN 51 HA 0.04 0.05 0.31 -0.75 4.76 4.41 1blsA1 ASN 51 HB2 0.02 0.03 -0.18 -0.04 2.88 2.71 1blsA1 ASN 51 HB3 0.02 -0.02 0.17 -0.04 2.79 2.93 1blsA1 ASN 51 HD21 0.01 -0.10 0.02 -0.04 7.03 6.92 1blsA1 ASN 51 HD22 0.01 0.42 0.16 -0.04 7.74 8.28 1blsA1 LYS 52 H 0.08 0.36 0.02 -0.55 8.42 8.32 1blsA1 LYS 52 HA 0.05 0.24 0.79 -0.75 4.32 4.65 1blsA1 LYS 52 HB2 0.10 -0.19 0.09 -0.04 1.87 1.82 1blsA1 LYS 52 HB3 0.07 0.13 -0.03 -0.04 1.79 1.92 1blsA1 LYS 52 HG2 0.05 0.02 -0.01 -0.04 1.46 1.49 1blsA1 LYS 52 HG3 0.06 0.07 -0.16 -0.04 1.46 1.39 1blsA1 LYS 52 HD2 0.09 -0.10 -0.05 -0.04 1.69 1.59 1blsA1 LYS 52 HD3 0.08 0.03 -0.05 -0.04 1.68 1.69 1blsA1 LYS 52 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.92 1blsA1 LYS 52 HE3 0.03 0.05 0.02 -0.04 2.99 3.05 1blsA1 PRO 53 HA 0.08 0.20 0.66 -0.51 4.44 4.87 1blsA1 PRO 53 HB2 0.05 0.13 0.00 -0.04 2.28 2.42 1blsA1 PRO 53 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 1blsA1 PRO 53 HG2 0.05 -0.01 -0.05 -0.04 2.03 1.98 1blsA1 PRO 53 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1blsA1 PRO 53 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 1blsA1 PRO 53 HD3 0.05 0.30 0.26 -0.04 3.65 4.22 1blsA1 VAL 54 H 0.11 0.56 0.13 -0.55 8.24 8.49 1blsA1 VAL 54 HA 0.11 0.04 0.54 -0.75 4.13 4.06 1blsA1 VAL 54 HB 0.19 0.06 -0.09 -0.04 2.12 2.24 1blsA1 VAL 54 HG13 0.35 -0.03 -0.26 -0.04 0.97 0.99 1blsA1 VAL 54 HG23 0.22 -0.05 -0.40 -0.04 0.95 0.67 1blsA1 THR 55 H 0.09 0.20 0.21 -0.55 8.28 8.23 1blsA1 THR 55 HA 0.03 0.26 0.72 -0.75 4.39 4.64 1blsA1 THR 55 HB -0.02 0.02 0.09 -0.04 4.32 4.38 1blsA1 THR 55 HG23 0.03 0.06 -0.22 -0.04 1.22 1.04 1blsA1 PRO 56 HA -0.07 0.05 0.37 -0.51 4.44 4.28 1blsA1 PRO 56 HB2 -0.20 0.05 -0.02 -0.04 2.28 2.07 1blsA1 PRO 56 HB3 -0.38 0.03 0.07 -0.04 2.02 1.70 1blsA1 PRO 56 HG2 -0.10 0.09 0.04 -0.04 2.03 2.03 1blsA1 PRO 56 HG3 -0.07 0.07 0.01 -0.04 2.03 1.99 1blsA1 PRO 56 HD2 -0.05 0.13 0.16 -0.04 3.68 3.88 1blsA1 PRO 56 HD3 -0.02 0.21 0.19 -0.04 3.65 3.99 1blsA1 GLN 57 H -0.08 0.03 -0.71 -0.55 8.47 7.16 1blsA1 GLN 57 HA -0.18 0.11 0.77 -0.75 4.36 4.31 1blsA1 GLN 57 HB2 -0.37 0.05 -0.07 -0.04 2.15 1.71 1blsA1 GLN 57 HB3 -0.51 0.02 0.08 -0.04 2.02 1.57 1blsA1 GLN 57 HG2 -0.17 -0.14 -0.23 -0.04 2.40 1.81 1blsA1 GLN 57 HG3 -0.19 0.05 -0.06 -0.04 2.39 2.15 1blsA1 GLN 57 HE21 -0.16 0.02 -0.07 -0.04 6.97 6.72 1blsA1 GLN 57 HE22 -0.18 -0.04 -0.18 -0.04 7.69 7.25 1blsA1 THR 58 H 0.03 0.55 -0.05 -0.55 8.28 8.25 1blsA1 THR 58 HA 0.04 0.21 0.57 -0.75 4.39 4.45 1blsA1 THR 58 HB 0.17 0.00 0.14 -0.04 4.32 4.59 1blsA1 THR 58 HG23 -0.27 0.03 -0.10 -0.04 1.22 0.84 1blsA1 LEU 59 H 0.04 0.70 0.23 -0.55 8.37 8.79 1blsA1 LEU 59 HA 0.11 0.18 0.43 -0.75 4.35 4.31 1blsA1 LEU 59 HB2 -0.05 -0.06 -0.09 -0.04 1.64 1.40 1blsA1 LEU 59 HB3 -0.13 -0.04 -0.17 -0.04 1.64 1.26 1blsA1 LEU 59 HG 0.10 0.11 -0.16 -0.04 1.64 1.66 1blsA1 LEU 59 HD13 0.04 -0.03 -0.21 -0.04 0.93 0.70 1blsA1 LEU 59 HD23 0.17 -0.01 -0.29 -0.04 0.89 0.71 1blsA1 PHE 60 H 0.24 0.78 0.36 -0.55 8.34 9.16 1blsA1 PHE 60 HA 0.17 0.15 0.76 -0.75 4.62 4.95 1blsA1 PHE 60 HB2 0.11 0.02 -0.05 -0.04 3.15 3.19 1blsA1 PHE 60 HB3 0.24 0.05 -0.08 -0.04 3.06 3.22 1blsA1 PHE 60 HD2 0.34 0.11 -0.22 -0.04 7.28 7.47 1blsA1 PHE 60 HE2 0.17 -0.01 -0.20 -0.04 7.38 7.30 1blsA1 PHE 60 HZ 0.18 -0.05 -0.23 -0.04 7.32 7.18 1blsA1 GLU 61 H -1.12 0.18 0.08 -0.55 8.60 7.19 1blsA1 GLU 61 HA -0.24 0.21 0.73 -0.75 4.29 4.23 1blsA1 GLU 61 HB2 -1.03 -0.04 0.10 -0.04 2.09 1.08 1blsA1 GLU 61 HB3 -0.21 -0.01 -0.00 -0.04 1.99 1.72 1blsA1 GLU 61 HG2 -0.20 0.09 -0.05 -0.04 2.34 2.15 1blsA1 GLU 61 HG3 -0.58 0.05 -0.08 -0.04 2.34 1.69 1blsA1 LEU 62 H -0.05 0.72 0.23 -0.55 8.37 8.73 1blsA1 LEU 62 HA 0.08 0.12 0.44 -0.75 4.35 4.23 1blsA1 LEU 62 HB2 -0.01 0.12 -0.05 -0.04 1.64 1.66 1blsA1 LEU 62 HB3 0.07 -0.12 -0.20 -0.04 1.64 1.35 1blsA1 LEU 62 HG 0.01 0.03 -0.24 -0.04 1.64 1.40 1blsA1 LEU 62 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.62 1blsA1 LEU 62 HD23 0.10 0.01 -0.21 -0.04 0.89 0.75 1blsA1 GLY 63 H 0.05 0.16 -0.14 -0.55 8.43 7.96 1blsA1 GLY 63 HA2 0.14 0.19 0.33 -0.51 4.01 4.16 1blsA1 GLY 63 HA3 0.10 -0.02 0.27 -0.51 4.01 3.86 1blsA1 SER 64 H 0.12 -0.01 0.40 -0.55 8.46 8.42 1blsA1 SER 64 HA 0.16 0.25 0.47 -0.75 4.49 4.62 1blsA1 SER 64 HB2 0.14 0.28 0.34 -0.04 3.95 4.68 1blsA1 SER 64 HB3 0.28 0.04 0.26 -0.04 3.93 4.47 1blsA1 ILE 65 H 0.09 0.39 -0.62 -0.55 8.25 7.57 1blsA1 ILE 65 HA 0.01 0.13 0.32 -0.75 4.18 3.88 1blsA1 ILE 65 HB 0.10 0.03 -0.12 -0.04 1.89 1.85 1blsA1 ILE 65 HG12 0.07 0.05 -0.36 -0.04 1.49 1.21 1blsA1 ILE 65 HG13 0.09 -0.04 -0.44 -0.04 1.21 0.77 1blsA1 ILE 65 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 1blsA1 ILE 65 HD13 0.12 0.01 -0.28 -0.04 0.88 0.69 1blsA1 SER 66 H 0.08 0.57 -0.41 -0.55 8.46 8.16 1blsA1 SER 66 HA 0.17 0.01 0.25 -0.75 4.49 4.16 1blsA1 SER 66 HB2 0.04 0.17 -0.41 -0.04 3.95 3.71 1blsA1 SER 66 HB3 -0.01 0.01 -0.15 -0.04 3.93 3.73 1blsA1 LYS 67 H 0.07 0.52 -0.50 -0.55 8.42 7.96 1blsA1 LYS 67 HA 0.08 0.11 0.44 -0.75 4.32 4.20 1blsA1 LYS 67 HB2 0.08 0.20 0.13 -0.04 1.87 2.24 1blsA1 LYS 67 HB3 0.09 -0.06 0.15 -0.04 1.79 1.93 1blsA1 LYS 67 HG2 0.10 -0.07 0.15 -0.04 1.46 1.59 1blsA1 LYS 67 HG3 0.11 0.06 0.14 -0.04 1.46 1.72 1blsA1 LYS 67 HD2 0.22 0.07 0.23 -0.04 1.69 2.17 1blsA1 LYS 67 HD3 0.25 0.01 0.12 -0.04 1.68 2.03 1blsA1 LYS 67 HE2 -0.26 -0.03 0.02 -0.04 2.99 2.67 1blsA1 LYS 67 HE3 0.03 -0.07 0.08 -0.04 2.99 2.99 1blsA1 THR 68 H -0.09 0.44 -0.42 -0.55 8.28 7.66 1blsA1 THR 68 HA -0.40 0.12 0.51 -0.75 4.39 3.86 1blsA1 THR 68 HB -1.51 0.03 0.00 -0.04 4.32 2.80 1blsA1 THR 68 HG23 -1.05 0.01 -0.13 -0.04 1.22 0.01 1blsA1 PHE 69 H 0.13 0.28 -0.39 -0.55 8.34 7.82 1blsA1 PHE 69 HA 0.01 0.09 0.40 -0.75 4.62 4.37 1blsA1 PHE 69 HB2 -0.16 0.27 0.09 -0.04 3.15 3.31 1blsA1 PHE 69 HB3 -0.21 -0.06 -0.09 -0.04 3.06 2.66 1blsA1 PHE 69 HD2 -0.51 0.02 -0.07 -0.04 7.28 6.68 1blsA1 PHE 69 HE2 -0.81 0.00 -0.18 -0.04 7.38 6.35 1blsA1 PHE 69 HZ -0.93 -0.02 -0.18 -0.04 7.32 6.15 1blsA1 THR 70 H 0.17 0.33 -0.15 -0.55 8.28 8.09 1blsA1 THR 70 HA 0.21 -0.02 0.38 -0.75 4.39 4.20 1blsA1 THR 70 HB 0.14 0.15 0.14 -0.04 4.32 4.71 1blsA1 THR 70 HG23 0.21 -0.02 -0.01 -0.04 1.22 1.36 1blsA1 GLY 71 H 0.12 0.46 -0.39 -0.55 8.43 8.07 1blsA1 GLY 71 HA2 0.19 -0.03 0.30 -0.51 4.01 3.96 1blsA1 GLY 71 HA3 0.12 0.32 0.13 -0.51 4.01 4.07 1blsA1 VAL 72 H 0.22 0.43 -0.24 -0.55 8.24 8.10 1blsA1 VAL 72 HA 0.19 0.12 0.42 -0.75 4.13 4.11 1blsA1 VAL 72 HB 0.43 0.03 0.08 -0.04 2.12 2.63 1blsA1 VAL 72 HG13 0.25 -0.02 -0.17 -0.04 0.97 0.99 1blsA1 VAL 72 HG23 0.30 0.08 0.01 -0.04 0.95 1.29 1blsA1 LEU 73 H 0.15 0.55 -0.26 -0.55 8.37 8.26 1blsA1 LEU 73 HA 0.04 0.03 0.36 -0.75 4.35 4.03 1blsA1 LEU 73 HB2 -0.00 0.04 0.02 -0.04 1.64 1.66 1blsA1 LEU 73 HB3 0.02 0.09 0.05 -0.04 1.64 1.76 1blsA1 LEU 73 HG -0.11 0.02 -0.24 -0.04 1.64 1.27 1blsA1 LEU 73 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 1blsA1 LEU 73 HD23 -0.39 -0.03 -0.14 -0.04 0.89 0.28 1blsA1 GLY 74 H 0.15 0.51 -0.29 -0.55 8.43 8.24 1blsA1 GLY 74 HA2 -0.05 0.01 0.37 -0.51 4.01 3.84 1blsA1 GLY 74 HA3 0.28 0.10 0.23 -0.51 4.01 4.12 1blsA1 GLY 75 H 0.16 0.52 -0.23 -0.55 8.43 8.33 1blsA1 GLY 75 HA2 0.12 -0.01 0.36 -0.51 4.01 3.97 1blsA1 GLY 75 HA3 0.12 0.26 0.39 -0.51 4.01 4.27 1blsA1 ASP 76 H 0.08 0.50 -0.29 -0.55 8.40 8.14 1blsA1 ASP 76 HA 0.04 0.11 0.39 -0.75 4.63 4.41 1blsA1 ASP 76 HB2 0.06 0.06 0.04 -0.04 2.71 2.83 1blsA1 ASP 76 HB3 0.03 0.13 0.07 -0.04 2.70 2.90 1blsA1 ALA 77 H 0.02 0.45 -0.31 -0.55 8.40 8.01 1blsA1 ALA 77 HA -0.01 0.00 0.44 -0.75 4.34 4.01 1blsA1 ALA 77 HB3 -0.05 0.04 0.06 -0.04 1.41 1.42 1blsA1 ILE 78 H 0.05 0.51 -0.26 -0.55 8.25 8.00 1blsA1 ILE 78 HA 0.05 0.23 0.42 -0.75 4.18 4.12 1blsA1 ILE 78 HB 0.07 0.21 0.18 -0.04 1.89 2.32 1blsA1 ILE 78 HG12 0.09 -0.16 -0.24 -0.04 1.49 1.13 1blsA1 ILE 78 HG13 0.09 0.29 -0.03 -0.04 1.21 1.53 1blsA1 ILE 78 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 1blsA1 ILE 78 HD13 0.11 -0.03 -0.14 -0.04 0.88 0.78 1blsA1 ALA 79 H 0.04 0.62 -0.08 -0.55 8.40 8.45 1blsA1 ALA 79 HA 0.03 0.01 0.33 -0.75 4.34 3.96 1blsA1 ALA 79 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 1blsA1 ARG 80 H 0.02 0.24 -0.67 -0.55 8.46 7.50 1blsA1 ARG 80 HA 0.01 0.06 0.64 -0.75 4.34 4.30 1blsA1 ARG 80 HB2 0.01 0.06 0.14 -0.04 1.90 2.06 1blsA1 ARG 80 HB3 0.01 -0.05 0.10 -0.04 1.80 1.81 1blsA1 ARG 80 HG2 0.00 -0.09 0.03 -0.04 1.67 1.58 1blsA1 ARG 80 HG3 0.01 0.13 -0.00 -0.04 1.67 1.76 1blsA1 ARG 80 HD2 -0.01 0.02 -0.13 -0.04 3.22 3.06 1blsA1 ARG 80 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1blsA1 GLY 81 H 0.03 0.53 -0.17 -0.55 8.43 8.27 1blsA1 GLY 81 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1blsA1 GLY 81 HA3 0.03 0.05 0.55 -0.51 4.01 4.13 1blsA1 GLU 82 H 0.02 0.18 -0.22 -0.55 8.60 8.04 1blsA1 GLU 82 HA 0.05 0.05 0.36 -0.75 4.29 3.99 1blsA1 GLU 82 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 1blsA1 GLU 82 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.87 1blsA1 GLU 82 HG2 0.01 0.02 -0.07 -0.04 2.34 2.25 1blsA1 GLU 82 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 1blsA1 ILE 83 H 0.04 0.31 -0.23 -0.55 8.25 7.82 1blsA1 ILE 83 HA 0.14 0.10 0.63 -0.75 4.18 4.29 1blsA1 ILE 83 HB -0.06 -0.02 -0.27 -0.04 1.89 1.50 1blsA1 ILE 83 HG12 -0.49 -0.06 -0.06 -0.04 1.49 0.85 1blsA1 ILE 83 HG13 -0.27 -0.06 0.09 -0.04 1.21 0.92 1blsA1 ILE 83 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.60 1blsA1 ILE 83 HD13 -0.25 0.21 -0.14 -0.04 0.88 0.66 1blsA1 SER 84 H 0.14 0.26 0.14 -0.55 8.46 8.46 1blsA1 SER 84 HA 0.08 0.21 0.76 -0.75 4.49 4.79 1blsA1 SER 84 HB2 0.11 -0.06 0.03 -0.04 3.95 3.99 1blsA1 SER 84 HB3 0.08 -0.08 0.07 -0.04 3.93 3.96 1blsA1 LEU 85 H 0.08 0.27 0.13 -0.55 8.37 8.30 1blsA1 LEU 85 HA 0.08 0.06 0.42 -0.75 4.35 4.15 1blsA1 LEU 85 HB2 0.06 0.04 0.14 -0.04 1.64 1.84 1blsA1 LEU 85 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 1blsA1 LEU 85 HG -0.19 -0.02 -0.01 -0.04 1.64 1.38 1blsA1 LEU 85 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.73 1blsA1 LEU 85 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 1blsA1 ASP 86 H 0.08 0.06 -0.18 -0.55 8.40 7.81 1blsA1 ASP 86 HA 0.08 0.11 0.51 -0.75 4.63 4.59 1blsA1 ASP 86 HB2 0.07 0.02 -0.04 -0.04 2.71 2.72 1blsA1 ASP 86 HB3 0.06 0.05 0.06 -0.04 2.70 2.84 1blsA1 ASP 87 H 0.13 0.16 -0.45 -0.55 8.40 7.70 1blsA1 ASP 87 HA 0.11 0.05 0.40 -0.75 4.63 4.44 1blsA1 ASP 87 HB2 0.33 0.06 0.04 -0.04 2.71 3.11 1blsA1 ASP 87 HB3 0.22 0.08 0.04 -0.04 2.70 3.01 1blsA1 ALA 88 H 0.09 0.10 0.19 -0.55 8.40 8.23 1blsA1 ALA 88 HA 0.15 0.28 0.59 -0.75 4.34 4.61 1blsA1 ALA 88 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 1blsA1 VAL 89 H 0.21 0.60 0.24 -0.55 8.24 8.74 1blsA1 VAL 89 HA 0.24 0.05 0.35 -0.75 4.13 4.02 1blsA1 VAL 89 HB 0.24 0.09 0.08 -0.04 2.12 2.49 1blsA1 VAL 89 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1blsA1 VAL 89 HG23 0.30 0.05 -0.25 -0.04 0.95 1.02 1blsA1 THR 90 H 0.12 0.20 -0.19 -0.55 8.28 7.87 1blsA1 THR 90 HA 0.01 0.21 0.18 -0.75 4.39 4.04 1blsA1 THR 90 HB 0.06 -0.02 -0.04 -0.04 4.32 4.27 1blsA1 THR 90 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 1blsA1 ARG 91 H 0.02 0.36 -0.71 -0.55 8.46 7.58 1blsA1 ARG 91 HA -0.13 0.06 0.38 -0.75 4.34 3.90 1blsA1 ARG 91 HB2 -0.14 -0.09 0.06 -0.04 1.90 1.69 1blsA1 ARG 91 HB3 -0.37 0.17 0.06 -0.04 1.80 1.62 1blsA1 ARG 91 HG2 -0.99 0.05 -0.18 -0.04 1.67 0.51 1blsA1 ARG 91 HG3 -0.29 -0.01 0.06 -0.04 1.67 1.38 1blsA1 ARG 91 HD2 -0.13 -0.03 0.01 -0.04 3.22 3.03 1blsA1 ARG 91 HD3 -0.18 -0.06 0.02 -0.04 3.22 2.95 1blsA1 TYR 92 H 0.09 0.38 -0.17 -0.55 8.29 8.04 1blsA1 TYR 92 HA 0.03 0.14 0.73 -0.75 4.56 4.71 1blsA1 TYR 92 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 1blsA1 TYR 92 HB3 -0.03 -0.00 0.10 -0.04 2.98 3.00 1blsA1 TYR 92 HD2 0.01 0.03 0.00 -0.04 7.15 7.15 1blsA1 TYR 92 HE2 0.03 0.03 -0.01 -0.04 6.85 6.85 1blsA1 TRP 93 H 0.20 0.30 -0.18 -0.55 7.97 7.74 1blsA1 TRP 93 HA -0.05 0.14 0.75 -0.75 4.62 4.71 1blsA1 TRP 93 HB2 -0.10 0.03 -0.16 -0.04 3.23 2.96 1blsA1 TRP 93 HB3 -0.20 -0.02 0.10 -0.04 3.23 3.08 1blsA1 TRP 93 HD1 -0.05 0.10 0.08 -0.04 7.22 7.31 1blsA1 TRP 93 HE1 -0.04 -0.02 -0.02 -0.04 10.20 10.09 1blsA1 TRP 93 HE3 -0.42 0.04 -0.05 -0.04 7.59 7.12 1blsA1 TRP 93 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.35 1blsA1 TRP 93 HZ3 -0.46 0.03 -0.07 -0.04 7.13 6.59 1blsA1 TRP 93 HH2 0.15 -0.05 -0.22 -0.04 7.19 7.03 1blsA1 PRO 94 HA -0.05 0.23 0.45 -0.51 4.44 4.56 1blsA1 PRO 94 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 1blsA1 PRO 94 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 1blsA1 PRO 94 HG2 0.04 -0.05 -0.01 -0.04 2.03 1.97 1blsA1 PRO 94 HG3 0.03 0.10 -0.03 -0.04 2.03 2.08 1blsA1 PRO 94 HD2 0.22 0.05 0.07 -0.04 3.68 3.98 1blsA1 PRO 94 HD3 0.11 0.26 -0.49 -0.04 3.65 3.48 1blsA1 GLN 95 H -0.23 0.08 -0.38 -0.55 8.47 7.39 1blsA1 GLN 95 HA -0.18 0.10 0.37 -0.75 4.36 3.90 1blsA1 GLN 95 HB2 -0.68 -0.01 -0.03 -0.04 2.15 1.39 1blsA1 GLN 95 HB3 -0.30 -0.02 0.04 -0.04 2.02 1.70 1blsA1 GLN 95 HG2 -0.00 -0.03 -0.00 -0.04 2.40 2.33 1blsA1 GLN 95 HG3 -0.06 0.03 -0.01 -0.04 2.39 2.31 1blsA1 GLN 95 HE21 0.07 0.08 -0.03 -0.04 6.97 7.04 1blsA1 GLN 95 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 1blsA1 LEU 96 H -0.55 0.35 -0.48 -0.55 8.37 7.15 1blsA1 LEU 96 HA -0.52 -0.00 0.48 -0.75 4.35 3.55 1blsA1 LEU 96 HB2 -0.80 0.03 0.08 -0.04 1.64 0.90 1blsA1 LEU 96 HB3 -0.53 0.04 0.17 -0.04 1.64 1.27 1blsA1 LEU 96 HG -1.75 0.03 -0.05 -0.04 1.64 -0.17 1blsA1 LEU 96 HD13 -0.83 -0.03 -0.09 -0.04 0.93 -0.05 1blsA1 LEU 96 HD23 -1.11 -0.01 -0.04 -0.04 0.89 -0.32 1blsA1 THR 97 H -0.17 0.43 0.13 -0.55 8.28 8.12 1blsA1 THR 97 HA -0.03 0.19 0.49 -0.75 4.39 4.29 1blsA1 THR 97 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1blsA1 THR 97 HG23 -0.08 0.07 -0.03 -0.04 1.22 1.13 1blsA1 GLY 98 H 0.07 0.05 -0.13 -0.55 8.43 7.88 1blsA1 GLY 98 HA2 0.09 0.01 0.44 -0.51 4.01 4.03 1blsA1 GLY 98 HA3 0.23 0.14 0.34 -0.51 4.01 4.21 1blsA1 LYS 99 H 0.05 0.16 0.23 -0.55 8.42 8.31 1blsA1 LYS 99 HA 0.06 0.13 0.40 -0.75 4.32 4.17 1blsA1 LYS 99 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 1blsA1 LYS 99 HB3 0.01 -0.02 0.19 -0.04 1.79 1.94 1blsA1 LYS 99 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.27 1blsA1 LYS 99 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1blsA1 LYS 99 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 1blsA1 LYS 99 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.51 1blsA1 LYS 99 HE2 -0.06 -0.01 -0.28 -0.04 2.99 2.60 1blsA1 LYS 99 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1blsA1 GLN 100 H 0.03 0.07 -0.40 -0.55 8.47 7.62 1blsA1 GLN 100 HA -0.12 0.08 0.43 -0.75 4.36 4.00 1blsA1 GLN 100 HB2 -0.49 0.07 -0.03 -0.04 2.15 1.66 1blsA1 GLN 100 HB3 -0.27 0.02 0.09 -0.04 2.02 1.81 1blsA1 GLN 100 HG2 -0.02 -0.10 0.03 -0.04 2.40 2.27 1blsA1 GLN 100 HG3 0.14 -0.11 -0.12 -0.04 2.39 2.25 1blsA1 GLN 100 HE21 0.21 -0.08 -0.34 -0.04 6.97 6.73 1blsA1 GLN 100 HE22 0.15 -0.13 0.11 -0.04 7.69 7.78 1blsA1 TRP 101 H 0.28 0.51 -0.32 -0.55 7.97 7.90 1blsA1 TRP 101 HA 0.17 0.09 0.60 -0.75 4.62 4.73 1blsA1 TRP 101 HB2 0.05 0.27 0.03 -0.04 3.23 3.53 1blsA1 TRP 101 HB3 0.08 -0.09 0.09 -0.04 3.23 3.27 1blsA1 TRP 101 HD1 0.08 -0.07 -0.06 -0.04 7.22 7.13 1blsA1 TRP 101 HE1 0.25 0.51 -0.02 -0.04 10.20 10.89 1blsA1 TRP 101 HE3 0.11 -0.04 0.03 -0.04 7.59 7.65 1blsA1 TRP 101 HZ2 0.17 0.01 0.01 -0.04 7.44 7.59 1blsA1 TRP 101 HZ3 -0.02 -0.06 -0.04 -0.04 7.13 6.96 1blsA1 TRP 101 HH2 -0.27 -0.03 -0.04 -0.04 7.19 6.80 1blsA1 GLN 102 H 0.13 0.30 -0.42 -0.55 8.47 7.93 1blsA1 GLN 102 HA 0.13 0.02 0.33 -0.75 4.36 4.08 1blsA1 GLN 102 HB2 0.07 -0.02 0.14 -0.04 2.15 2.30 1blsA1 GLN 102 HB3 0.05 0.20 0.19 -0.04 2.02 2.42 1blsA1 GLN 102 HG2 0.04 -0.01 0.01 -0.04 2.40 2.39 1blsA1 GLN 102 HG3 0.06 0.05 -0.29 -0.04 2.39 2.16 1blsA1 GLN 102 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 1blsA1 GLN 102 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.67 1blsA1 GLY 103 H 0.07 0.16 -0.06 -0.55 8.43 8.06 1blsA1 GLY 103 HA2 0.09 0.12 0.58 -0.51 4.01 4.29 1blsA1 GLY 103 HA3 0.08 -0.00 0.34 -0.51 4.01 3.91 1blsA1 ILE 104 H 0.18 0.40 -0.46 -0.55 8.25 7.83 1blsA1 ILE 104 HA 0.16 0.02 0.74 -0.75 4.18 4.34 1blsA1 ILE 104 HB 0.40 0.05 0.13 -0.04 1.89 2.42 1blsA1 ILE 104 HG12 0.09 0.03 -0.03 -0.04 1.49 1.55 1blsA1 ILE 104 HG13 0.09 -0.08 -0.08 -0.04 1.21 1.10 1blsA1 ILE 104 HG23 0.22 -0.02 -0.03 -0.04 0.93 1.06 1blsA1 ILE 104 HD13 -0.18 -0.00 0.04 -0.04 0.88 0.69 1blsA1 ARG 105 H 0.16 0.06 0.20 -0.55 8.46 8.33 1blsA1 ARG 105 HA 0.17 0.25 0.92 -0.75 4.34 4.92 1blsA1 ARG 105 HB2 0.13 -0.26 0.06 -0.04 1.90 1.80 1blsA1 ARG 105 HB3 0.13 0.21 0.05 -0.04 1.80 2.14 1blsA1 ARG 105 HG2 0.11 0.11 -0.04 -0.04 1.67 1.81 1blsA1 ARG 105 HG3 0.13 0.03 -0.25 -0.04 1.67 1.54 1blsA1 ARG 105 HD2 0.14 0.15 0.02 -0.04 3.22 3.49 1blsA1 ARG 105 HD3 0.16 -0.21 0.05 -0.04 3.22 3.18 1blsA1 MET 106 H 0.16 0.72 0.16 -0.55 8.47 8.97 1blsA1 MET 106 HA 0.20 0.00 0.40 -0.75 4.52 4.37 1blsA1 MET 106 HB2 0.16 0.12 0.16 -0.04 2.15 2.56 1blsA1 MET 106 HB3 0.29 -0.04 0.02 -0.04 2.03 2.26 1blsA1 MET 106 HG2 0.24 0.06 -0.24 -0.04 2.63 2.66 1blsA1 MET 106 HG3 0.14 0.04 -0.05 -0.04 2.56 2.65 1blsA1 MET 106 HE3 -0.37 0.03 -0.08 -0.04 2.10 1.64 1blsA1 LEU 107 H 0.08 0.54 0.01 -0.55 8.37 8.46 1blsA1 LEU 107 HA -0.17 0.08 0.36 -0.75 4.35 3.86 1blsA1 LEU 107 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 1blsA1 LEU 107 HB3 0.09 -0.00 0.03 -0.04 1.64 1.72 1blsA1 LEU 107 HG 0.27 -0.04 -0.40 -0.04 1.64 1.43 1blsA1 LEU 107 HD13 -0.25 0.00 -0.03 -0.04 0.93 0.60 1blsA1 LEU 107 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 1blsA1 ASP 108 H 0.11 0.16 -0.35 -0.55 8.40 7.77 1blsA1 ASP 108 HA 0.11 0.05 0.34 -0.75 4.63 4.37 1blsA1 ASP 108 HB2 0.14 0.18 0.09 -0.04 2.71 3.07 1blsA1 ASP 108 HB3 0.09 -0.09 -0.23 -0.04 2.70 2.44 1blsA1 LEU 109 H 0.07 0.40 -0.23 -0.55 8.37 8.06 1blsA1 LEU 109 HA 0.05 -0.04 0.42 -0.75 4.35 4.03 1blsA1 LEU 109 HB2 0.15 0.17 0.16 -0.04 1.64 2.08 1blsA1 LEU 109 HB3 0.15 0.02 -0.01 -0.04 1.64 1.76 1blsA1 LEU 109 HG 0.22 0.06 -0.01 -0.04 1.64 1.86 1blsA1 LEU 109 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 1blsA1 LEU 109 HD23 0.19 0.01 0.03 -0.04 0.89 1.08 1blsA1 ALA 110 H -0.29 0.47 -0.13 -0.55 8.40 7.90 1blsA1 ALA 110 HA -0.49 -0.02 0.40 -0.75 4.34 3.47 1blsA1 ALA 110 HB3 -1.14 0.03 0.06 -0.04 1.41 0.32 1blsA1 THR 111 H -0.21 0.32 -0.28 -0.55 8.28 7.56 1blsA1 THR 111 HA -0.52 0.27 0.92 -0.75 4.39 4.30 1blsA1 THR 111 HB 0.24 -0.02 0.08 -0.04 4.32 4.58 1blsA1 THR 111 HG23 -0.04 0.05 -0.14 -0.04 1.22 1.04 1blsA1 TYR 112 H -0.27 0.27 -0.26 -0.55 8.29 7.48 1blsA1 TYR 112 HA -0.03 -0.02 0.36 -0.75 4.56 4.12 1blsA1 TYR 112 HB2 -0.03 0.10 0.08 -0.04 3.06 3.17 1blsA1 TYR 112 HB3 -0.01 0.23 -0.07 -0.04 2.98 3.09 1blsA1 TYR 112 HD2 -0.00 0.05 -0.02 -0.04 7.15 7.14 1blsA1 TYR 112 HE2 0.01 0.02 0.05 -0.04 6.85 6.89 1blsA1 THR 113 H -0.04 0.44 -0.02 -0.55 8.28 8.11 1blsA1 THR 113 HA -0.12 0.49 1.01 -0.75 4.39 5.01 1blsA1 THR 113 HB -0.47 -0.18 0.10 -0.04 4.32 3.73 1blsA1 THR 113 HG23 -1.02 0.10 -0.34 -0.04 1.22 -0.09 1blsA1 ALA 114 H 0.05 0.20 -0.13 -0.55 8.40 7.98 1blsA1 ALA 114 HA 0.10 0.02 0.32 -0.75 4.34 4.02 1blsA1 ALA 114 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.29 1blsA1 GLY 115 H 0.20 -0.02 -0.36 -0.55 8.43 7.70 1blsA1 GLY 115 HA2 0.37 0.07 0.02 -0.51 4.01 3.95 1blsA1 GLY 115 HA3 0.30 0.38 0.74 -0.51 4.01 4.92 1blsA1 GLY 116 H 0.35 0.01 0.03 -0.55 8.43 8.28 1blsA1 GLY 116 HA2 0.50 0.12 0.22 -0.51 4.01 4.33 1blsA1 GLY 116 HA3 0.38 0.10 0.77 -0.51 4.01 4.76 1blsA1 LEU 117 H 0.09 -0.09 -0.06 -0.55 8.37 7.77 1blsA1 LEU 117 HA -0.41 0.11 0.34 -0.75 4.35 3.65 1blsA1 LEU 117 HB2 -0.09 -0.08 -0.02 -0.04 1.64 1.41 1blsA1 LEU 117 HB3 -0.13 0.03 -0.18 -0.04 1.64 1.32 1blsA1 LEU 117 HG -0.99 -0.04 -0.15 -0.04 1.64 0.41 1blsA1 LEU 117 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 1blsA1 LEU 117 HD23 -1.24 0.03 -0.10 -0.04 0.89 -0.46 1blsA1 PRO 118 HA 0.12 0.14 0.42 -0.51 4.44 4.61 1blsA1 PRO 118 HB2 0.11 0.00 0.07 -0.04 2.28 2.41 1blsA1 PRO 118 HB3 0.16 0.06 0.13 -0.04 2.02 2.33 1blsA1 PRO 118 HG2 0.30 0.00 0.01 -0.04 2.03 2.30 1blsA1 PRO 118 HG3 0.39 0.03 0.08 -0.04 2.03 2.50 1blsA1 PRO 118 HD2 -0.04 0.03 0.13 -0.04 3.68 3.76 1blsA1 PRO 118 HD3 0.16 0.23 0.18 -0.04 3.65 4.19 1blsA1 LEU 119 H 0.07 0.18 0.18 -0.55 8.37 8.26 1blsA1 LEU 119 HA 0.01 0.06 0.63 -0.75 4.35 4.29 1blsA1 LEU 119 HB2 0.07 0.21 0.21 -0.04 1.64 2.08 1blsA1 LEU 119 HB3 0.05 -0.07 0.20 -0.04 1.64 1.77 1blsA1 LEU 119 HG 0.04 -0.08 -0.17 -0.04 1.64 1.38 1blsA1 LEU 119 HD13 0.12 0.00 0.03 -0.04 0.93 1.04 1blsA1 LEU 119 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 1blsA1 GLN 120 H 0.03 0.14 -0.08 -0.55 8.47 8.01 1blsA1 GLN 120 HA 0.01 0.15 0.95 -0.75 4.36 4.72 1blsA1 GLN 120 HB2 -0.02 -0.03 -0.12 -0.04 2.15 1.95 1blsA1 GLN 120 HB3 -0.03 0.11 -0.06 -0.04 2.02 2.00 1blsA1 GLN 120 HG2 -0.00 -0.06 -0.17 -0.04 2.40 2.14 1blsA1 GLN 120 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.28 1blsA1 GLN 120 HE21 -0.07 0.02 -0.05 -0.04 6.97 6.83 1blsA1 GLN 120 HE22 -0.02 0.00 -0.09 -0.04 7.69 7.55 1blsA1 VAL 121 H -0.02 0.14 0.07 -0.55 8.24 7.88 1blsA1 VAL 121 HA -0.38 0.14 0.53 -0.75 4.13 3.67 1blsA1 VAL 121 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 1blsA1 VAL 121 HG13 -0.28 0.04 -0.09 -0.04 0.97 0.59 1blsA1 VAL 121 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.81 1blsA1 PRO 122 HA -0.12 0.04 0.41 -0.51 4.44 4.25 1blsA1 PRO 122 HB2 -0.24 -0.09 0.06 -0.04 2.28 1.98 1blsA1 PRO 122 HB3 -0.11 0.05 0.11 -0.04 2.02 2.03 1blsA1 PRO 122 HG2 -0.47 0.07 0.09 -0.04 2.03 1.68 1blsA1 PRO 122 HG3 -0.17 0.11 0.10 -0.04 2.03 2.03 1blsA1 PRO 122 HD2 -1.40 0.05 0.20 -0.04 3.68 2.50 1blsA1 PRO 122 HD3 -0.76 0.30 0.31 -0.04 3.65 3.47 1blsA1 ASP 123 H -0.06 0.16 0.18 -0.55 8.40 8.13 1blsA1 ASP 123 HA -0.04 0.16 0.43 -0.75 4.63 4.42 1blsA1 ASP 123 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.76 1blsA1 ASP 123 HB3 -0.02 0.03 0.03 -0.04 2.70 2.69 1blsA1 GLU 124 H -0.06 -0.01 -0.43 -0.55 8.60 7.55 1blsA1 GLU 124 HA -0.02 0.12 0.40 -0.75 4.29 4.03 1blsA1 GLU 124 HB2 -0.01 0.01 -0.11 -0.04 2.09 1.94 1blsA1 GLU 124 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1blsA1 GLU 124 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 1blsA1 GLU 124 HG3 -0.06 -0.11 -0.05 -0.04 2.34 2.08 1blsA1 VAL 125 H -0.09 0.44 -0.40 -0.55 8.24 7.64 1blsA1 VAL 125 HA -0.02 -0.08 0.55 -0.75 4.13 3.82 1blsA1 VAL 125 HB -0.17 0.23 0.07 -0.04 2.12 2.21 1blsA1 VAL 125 HG13 -0.02 -0.05 -0.27 -0.04 0.97 0.59 1blsA1 VAL 125 HG23 -0.20 -0.00 -0.07 -0.04 0.95 0.64 1blsA1 THR 126 H 0.01 -0.01 0.21 -0.55 8.28 7.94 1blsA1 THR 126 HA -0.01 0.20 0.81 -0.75 4.39 4.64 1blsA1 THR 126 HB 0.00 -0.01 0.07 -0.04 4.32 4.33 1blsA1 THR 126 HG23 -0.01 0.03 -0.27 -0.04 1.22 0.93 1blsA1 ASP 127 H 0.03 0.03 0.19 -0.55 8.40 8.10 1blsA1 ASP 127 HA 0.02 0.24 0.68 -0.75 4.63 4.81 1blsA1 ASP 127 HB2 0.03 -0.02 0.16 -0.04 2.71 2.84 1blsA1 ASP 127 HB3 0.02 0.21 -0.16 -0.04 2.70 2.73 1blsA1 ASN 128 H 0.05 0.26 0.16 -0.55 8.53 8.46 1blsA1 ASN 128 HA 0.12 0.10 0.38 -0.75 4.76 4.61 1blsA1 ASN 128 HB2 0.07 -0.00 0.14 -0.04 2.88 3.05 1blsA1 ASN 128 HB3 0.13 0.10 0.04 -0.04 2.79 3.01 1blsA1 ASN 128 HD21 -0.00 0.04 0.03 -0.04 7.03 7.06 1blsA1 ASN 128 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 1blsA1 ALA 129 H 0.07 0.09 -0.15 -0.55 8.40 7.87 1blsA1 ALA 129 HA 0.09 0.15 0.44 -0.75 4.34 4.26 1blsA1 ALA 129 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1blsA1 SER 130 H 0.07 0.04 -0.13 -0.55 8.46 7.89 1blsA1 SER 130 HA 0.08 0.14 0.48 -0.75 4.49 4.43 1blsA1 SER 130 HB2 0.05 0.09 0.08 -0.04 3.95 4.12 1blsA1 SER 130 HB3 0.04 0.07 0.11 -0.04 3.93 4.11 1blsA1 LEU 131 H 0.14 0.51 -0.20 -0.55 8.37 8.27 1blsA1 LEU 131 HA 0.20 0.05 0.41 -0.75 4.35 4.26 1blsA1 LEU 131 HB2 0.14 -0.03 -0.06 -0.04 1.64 1.64 1blsA1 LEU 131 HB3 0.26 0.07 0.09 -0.04 1.64 2.02 1blsA1 LEU 131 HG 0.63 0.04 -0.22 -0.04 1.64 2.05 1blsA1 LEU 131 HD13 0.22 -0.00 -0.06 -0.04 0.93 1.04 1blsA1 LEU 131 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1blsA1 LEU 132 H 0.28 0.60 -0.05 -0.55 8.37 8.66 1blsA1 LEU 132 HA 0.12 0.03 0.39 -0.75 4.35 4.13 1blsA1 LEU 132 HB2 0.27 0.12 0.17 -0.04 1.64 2.16 1blsA1 LEU 132 HB3 0.08 0.08 0.13 -0.04 1.64 1.89 1blsA1 LEU 132 HG -0.12 -0.03 -0.02 -0.04 1.64 1.43 1blsA1 LEU 132 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.75 1blsA1 LEU 132 HD23 -0.69 -0.00 -0.09 -0.04 0.89 0.07 1blsA1 ARG 133 H 0.12 0.39 -0.26 -0.55 8.46 8.16 1blsA1 ARG 133 HA 0.06 0.03 0.36 -0.75 4.34 4.04 1blsA1 ARG 133 HB2 0.08 0.17 0.17 -0.04 1.90 2.28 1blsA1 ARG 133 HB3 0.11 0.07 0.10 -0.04 1.80 2.05 1blsA1 ARG 133 HG2 0.07 0.00 -0.01 -0.04 1.67 1.69 1blsA1 ARG 133 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 1blsA1 ARG 133 HD2 0.08 0.02 -0.08 -0.04 3.22 3.20 1blsA1 ARG 133 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.20 1blsA1 PHE 134 H 0.24 0.48 -0.20 -0.55 8.34 8.31 1blsA1 PHE 134 HA 0.04 0.01 0.37 -0.75 4.62 4.28 1blsA1 PHE 134 HB2 -0.03 -0.06 0.12 -0.04 3.15 3.13 1blsA1 PHE 134 HB3 -0.09 0.13 0.23 -0.04 3.06 3.29 1blsA1 PHE 134 HD2 -0.40 0.01 0.02 -0.04 7.28 6.87 1blsA1 PHE 134 HE2 -0.33 0.00 -0.01 -0.04 7.38 7.00 1blsA1 PHE 134 HZ -0.14 0.02 -0.01 -0.04 7.32 7.16 1blsA1 TYR 135 H 0.11 0.44 -0.16 -0.55 8.29 8.13 1blsA1 TYR 135 HA -0.13 0.05 0.45 -0.75 4.56 4.18 1blsA1 TYR 135 HB2 -0.04 0.07 0.12 -0.04 3.06 3.16 1blsA1 TYR 135 HB3 -0.12 -0.01 -0.02 -0.04 2.98 2.79 1blsA1 TYR 135 HD2 0.33 0.02 -0.05 -0.04 7.15 7.41 1blsA1 TYR 135 HE2 0.16 -0.03 -0.04 -0.04 6.85 6.90 1blsA1 GLN 136 H 0.11 0.50 -0.14 -0.55 8.47 8.39 1blsA1 GLN 136 HA 0.22 -0.05 0.45 -0.75 4.36 4.22 1blsA1 GLN 136 HB2 0.04 0.10 0.17 -0.04 2.15 2.43 1blsA1 GLN 136 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 1blsA1 GLN 136 HG2 -0.17 0.05 0.06 -0.04 2.40 2.29 1blsA1 GLN 136 HG3 -0.09 -0.05 -0.03 -0.04 2.39 2.18 1blsA1 GLN 136 HE21 -0.06 -0.09 0.11 -0.04 6.97 6.88 1blsA1 GLN 136 HE22 -0.07 0.03 0.06 -0.04 7.69 7.67 1blsA1 ASN 137 H 0.12 0.38 -0.31 -0.55 8.53 8.17 1blsA1 ASN 137 HA 0.07 0.12 0.72 -0.75 4.76 4.92 1blsA1 ASN 137 HB2 0.09 0.09 0.06 -0.04 2.88 3.08 1blsA1 ASN 137 HB3 0.06 -0.07 0.09 -0.04 2.79 2.84 1blsA1 ASN 137 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.93 1blsA1 ASN 137 HD22 0.07 -0.03 -0.04 -0.04 7.74 7.69 1blsA1 TRP 138 H 0.29 0.21 -0.34 -0.55 7.97 7.58 1blsA1 TRP 138 HA -0.08 -0.04 0.44 -0.75 4.62 4.18 1blsA1 TRP 138 HB2 -0.31 -0.02 0.07 -0.04 3.23 2.93 1blsA1 TRP 138 HB3 0.00 0.14 0.11 -0.04 3.23 3.45 1blsA1 TRP 138 HD1 -0.05 -0.03 -0.07 -0.04 7.22 7.03 1blsA1 TRP 138 HE1 -0.05 0.16 -0.50 -0.04 10.20 9.77 1blsA1 TRP 138 HE3 -0.50 0.09 -0.11 -0.04 7.59 7.03 1blsA1 TRP 138 HZ2 -0.09 -0.09 -0.69 -0.04 7.44 6.53 1blsA1 TRP 138 HZ3 -1.52 0.01 -0.15 -0.04 7.13 5.42 1blsA1 TRP 138 HH2 -0.35 0.20 -0.23 -0.04 7.19 6.77 1blsA1 GLN 139 H -0.35 0.13 0.14 -0.55 8.47 7.84 1blsA1 GLN 139 HA -0.64 0.17 0.80 -0.75 4.36 3.94 1blsA1 GLN 139 HB2 -0.23 -0.06 0.13 -0.04 2.15 1.96 1blsA1 GLN 139 HB3 -0.32 0.03 -0.01 -0.04 2.02 1.68 1blsA1 GLN 139 HG2 -0.27 0.06 0.00 -0.04 2.40 2.16 1blsA1 GLN 139 HG3 -0.16 -0.03 -0.03 -0.04 2.39 2.14 1blsA1 GLN 139 HE21 -0.14 -0.04 -0.00 -0.04 6.97 6.75 1blsA1 GLN 139 HE22 -0.14 -0.02 0.00 -0.04 7.69 7.48 1blsA1 PRO 140 HA -0.62 0.07 0.45 -0.51 4.44 3.83 1blsA1 PRO 140 HB2 -0.39 0.13 0.01 -0.04 2.28 1.99 1blsA1 PRO 140 HB3 -0.52 0.02 0.05 -0.04 2.02 1.54 1blsA1 PRO 140 HG2 -0.63 0.01 0.08 -0.04 2.03 1.45 1blsA1 PRO 140 HG3 -1.84 0.03 -0.03 -0.04 2.03 0.15 1blsA1 PRO 140 HD2 -0.64 0.04 0.18 -0.04 3.68 3.23 1blsA1 PRO 140 HD3 -1.13 0.30 0.16 -0.04 3.65 2.94 1blsA1 GLN 141 H -0.27 0.40 0.33 -0.55 8.47 8.39 1blsA1 GLN 141 HA -0.49 0.10 0.65 -0.75 4.36 3.86 1blsA1 GLN 141 HB2 -0.61 -0.02 0.09 -0.04 2.15 1.56 1blsA1 GLN 141 HB3 -0.85 0.04 0.16 -0.04 2.02 1.32 1blsA1 GLN 141 HG2 -2.96 -0.02 -0.07 -0.04 2.40 -0.70 1blsA1 GLN 141 HG3 -3.02 0.03 -0.49 -0.04 2.39 -1.13 1blsA1 GLN 141 HE21 -0.26 -0.05 0.02 -0.04 6.97 6.64 1blsA1 GLN 141 HE22 -0.79 0.01 0.02 -0.04 7.69 6.89 1blsA1 TRP 142 H -0.04 0.35 0.10 -0.55 7.97 7.83 1blsA1 TRP 142 HA -0.04 0.16 0.76 -0.75 4.62 4.76 1blsA1 TRP 142 HB2 -0.01 -0.05 -0.12 -0.04 3.23 3.01 1blsA1 TRP 142 HB3 -0.02 -0.03 0.06 -0.04 3.23 3.19 1blsA1 TRP 142 HD1 -0.02 -0.00 -0.04 -0.04 7.22 7.12 1blsA1 TRP 142 HE1 -0.01 -0.01 -0.08 -0.04 10.20 10.06 1blsA1 TRP 142 HE3 0.04 -0.11 -0.43 -0.04 7.59 7.05 1blsA1 TRP 142 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.36 1blsA1 TRP 142 HZ3 0.06 -0.04 -0.14 -0.04 7.13 6.97 1blsA1 TRP 142 HH2 0.03 0.03 -0.04 -0.04 7.19 7.16 1blsA1 LYS 143 H 0.20 0.08 0.09 -0.55 8.42 8.24 1blsA1 LYS 143 HA 0.04 0.15 0.53 -0.75 4.32 4.29 1blsA1 LYS 143 HB2 0.06 0.14 0.02 -0.04 1.87 2.05 1blsA1 LYS 143 HB3 0.04 -0.02 0.07 -0.04 1.79 1.83 1blsA1 LYS 143 HG2 0.11 -0.08 0.11 -0.04 1.46 1.55 1blsA1 LYS 143 HG3 0.08 0.02 -0.03 -0.04 1.46 1.49 1blsA1 LYS 143 HD2 0.05 0.05 -0.02 -0.04 1.69 1.73 1blsA1 LYS 143 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1blsA1 LYS 143 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 1blsA1 LYS 143 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1blsA1 PRO 144 HA 0.08 0.16 0.36 -0.51 4.44 4.53 1blsA1 PRO 144 HB2 0.10 0.05 -0.03 -0.04 2.28 2.36 1blsA1 PRO 144 HB3 0.10 -0.06 0.06 -0.04 2.02 2.08 1blsA1 PRO 144 HG2 0.06 -0.06 -0.03 -0.04 2.03 1.96 1blsA1 PRO 144 HG3 0.06 0.17 0.07 -0.04 2.03 2.29 1blsA1 PRO 144 HD2 0.05 0.06 0.18 -0.04 3.68 3.92 1blsA1 PRO 144 HD3 0.02 0.17 0.25 -0.04 3.65 4.05 1blsA1 GLY 145 H 0.00 0.42 0.21 -0.55 8.43 8.52 1blsA1 GLY 145 HA2 -0.23 -0.02 0.27 -0.51 4.01 3.52 1blsA1 GLY 145 HA3 0.19 0.04 0.34 -0.51 4.01 4.07 1blsA1 THR 146 H -0.09 0.11 -0.07 -0.55 8.28 7.68 1blsA1 THR 146 HA -0.07 0.25 1.04 -0.75 4.39 4.85 1blsA1 THR 146 HB -0.03 -0.06 0.05 -0.04 4.32 4.23 1blsA1 THR 146 HG23 0.04 0.04 -0.21 -0.04 1.22 1.06 1blsA1 THR 147 H -0.20 0.09 0.13 -0.55 8.28 7.75 1blsA1 THR 147 HA -0.36 0.25 0.84 -0.75 4.39 4.37 1blsA1 THR 147 HB -0.71 -0.09 -0.11 -0.04 4.32 3.37 1blsA1 THR 147 HG23 -1.22 0.02 -0.29 -0.04 1.22 -0.31 1blsA1 ARG 148 H -0.28 0.78 0.28 -0.55 8.46 8.69 1blsA1 ARG 148 HA -0.12 0.28 0.79 -0.75 4.34 4.53 1blsA1 ARG 148 HB2 -0.20 -0.04 -0.05 -0.04 1.90 1.57 1blsA1 ARG 148 HB3 -0.11 0.04 0.12 -0.04 1.80 1.81 1blsA1 ARG 148 HG2 0.05 -0.05 -0.26 -0.04 1.67 1.37 1blsA1 ARG 148 HG3 0.16 0.12 -0.03 -0.04 1.67 1.87 1blsA1 ARG 148 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.11 1blsA1 ARG 148 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1blsA1 LEU 149 H 0.04 0.56 0.20 -0.55 8.37 8.63 1blsA1 LEU 149 HA 0.01 0.21 0.61 -0.75 4.35 4.43 1blsA1 LEU 149 HB2 0.11 -0.03 -0.14 -0.04 1.64 1.55 1blsA1 LEU 149 HB3 0.18 -0.15 0.08 -0.04 1.64 1.71 1blsA1 LEU 149 HG 0.12 0.11 -0.26 -0.04 1.64 1.56 1blsA1 LEU 149 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 1blsA1 LEU 149 HD23 0.33 -0.04 -0.12 -0.04 0.89 1.02 1blsA1 TYR 150 H 0.02 0.28 -0.01 -0.55 8.29 8.03 1blsA1 TYR 150 HA -1.04 -0.03 0.45 -0.75 4.56 3.18 1blsA1 TYR 150 HB2 -0.33 0.10 0.15 -0.04 3.06 2.93 1blsA1 TYR 150 HB3 -0.19 0.06 0.20 -0.04 2.98 3.01 1blsA1 TYR 150 HD2 -0.39 0.01 -0.05 -0.04 7.15 6.68 1blsA1 TYR 150 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1blsA1 ALA 151 H -0.78 0.16 0.27 -0.55 8.40 7.51 1blsA1 ALA 151 HA -0.18 0.04 0.68 -0.75 4.34 4.13 1blsA1 ALA 151 HB3 0.02 0.13 -0.31 -0.04 1.41 1.22 1blsA1 ASN 152 H -0.06 0.84 0.40 -0.55 8.53 9.16 1blsA1 ASN 152 HA -0.01 0.07 0.54 -0.75 4.76 4.60 1blsA1 ASN 152 HB2 0.06 0.12 0.26 -0.04 2.88 3.28 1blsA1 ASN 152 HB3 0.12 -0.08 0.03 -0.04 2.79 2.82 1blsA1 ASN 152 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 1blsA1 ASN 152 HD22 0.06 -0.07 0.05 -0.04 7.74 7.74 1blsA1 ALA 153 H 0.06 0.42 -0.19 -0.55 8.40 8.15 1blsA1 ALA 153 HA 0.18 -0.01 0.30 -0.75 4.34 4.06 1blsA1 ALA 153 HB3 0.19 0.05 -0.16 -0.04 1.41 1.46 1blsA1 SER 154 H 0.09 0.20 -0.72 -0.55 8.46 7.50 1blsA1 SER 154 HA 0.10 0.07 0.62 -0.75 4.49 4.53 1blsA1 SER 154 HB2 0.09 -0.03 0.03 -0.04 3.95 4.00 1blsA1 SER 154 HB3 0.20 0.13 0.23 -0.04 3.93 4.45 1blsA1 ILE 155 H 0.13 0.37 0.17 -0.55 8.25 8.37 1blsA1 ILE 155 HA 0.09 0.05 0.33 -0.75 4.18 3.90 1blsA1 ILE 155 HB 0.05 0.11 0.21 -0.04 1.89 2.21 1blsA1 ILE 155 HG12 0.14 -0.06 0.06 -0.04 1.49 1.59 1blsA1 ILE 155 HG13 0.03 -0.07 0.13 -0.04 1.21 1.26 1blsA1 ILE 155 HG23 0.10 0.02 0.02 -0.04 0.93 1.03 1blsA1 ILE 155 HD13 -0.03 0.06 0.12 -0.04 0.88 0.99 1blsA1 GLY 156 H 0.07 0.46 -0.34 -0.55 8.43 8.07 1blsA1 GLY 156 HA2 -0.05 -0.03 0.27 -0.51 4.01 3.70 1blsA1 GLY 156 HA3 0.02 0.14 0.22 -0.51 4.01 3.88 1blsA1 LEU 157 H 0.07 0.36 -0.37 -0.55 8.37 7.88 1blsA1 LEU 157 HA -0.13 -0.05 0.43 -0.75 4.35 3.85 1blsA1 LEU 157 HB2 -0.04 0.03 0.07 -0.04 1.64 1.67 1blsA1 LEU 157 HB3 -0.02 0.20 0.11 -0.04 1.64 1.89 1blsA1 LEU 157 HG -0.16 -0.02 -0.13 -0.04 1.64 1.29 1blsA1 LEU 157 HD13 -0.39 -0.03 -0.02 -0.04 0.93 0.45 1blsA1 LEU 157 HD23 -0.67 0.01 -0.02 -0.04 0.89 0.18 1blsA1 PHE 158 H 0.14 0.39 -0.28 -0.55 8.34 8.04 1blsA1 PHE 158 HA -0.06 0.01 0.30 -0.75 4.62 4.11 1blsA1 PHE 158 HB2 -0.04 -0.06 -0.12 -0.04 3.15 2.89 1blsA1 PHE 158 HB3 -0.04 0.16 0.08 -0.04 3.06 3.21 1blsA1 PHE 158 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.18 1blsA1 PHE 158 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 1blsA1 PHE 158 HZ -0.04 0.00 -0.11 -0.04 7.32 7.13 1blsA1 GLY 159 H 0.02 0.57 -0.21 -0.55 8.43 8.26 1blsA1 GLY 159 HA2 -0.24 0.05 0.34 -0.51 4.01 3.66 1blsA1 GLY 159 HA3 -0.08 0.06 0.25 -0.51 4.01 3.73 1blsA1 ALA 160 H -0.21 0.40 -0.20 -0.55 8.40 7.85 1blsA1 ALA 160 HA -0.16 -0.07 0.40 -0.75 4.34 3.76 1blsA1 ALA 160 HB3 -0.26 -0.00 0.08 -0.04 1.41 1.18 1blsA1 LEU 161 H -0.25 0.58 -0.21 -0.55 8.37 7.94 1blsA1 LEU 161 HA -0.21 0.04 0.55 -0.75 4.35 3.98 1blsA1 LEU 161 HB2 -0.20 0.28 0.15 -0.04 1.64 1.82 1blsA1 LEU 161 HB3 -0.23 -0.01 -0.03 -0.04 1.64 1.33 1blsA1 LEU 161 HG 0.01 -0.02 -0.06 -0.04 1.64 1.52 1blsA1 LEU 161 HD13 -0.41 -0.01 -0.12 -0.04 0.93 0.35 1blsA1 LEU 161 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1blsA1 ALA 162 H -0.44 0.62 -0.01 -0.55 8.40 8.02 1blsA1 ALA 162 HA -0.45 0.01 0.34 -0.75 4.34 3.48 1blsA1 ALA 162 HB3 -0.66 0.02 0.04 -0.04 1.41 0.77 1blsA1 VAL 163 H -0.16 0.24 -0.55 -0.55 8.24 7.22 1blsA1 VAL 163 HA -0.11 0.13 0.65 -0.75 4.13 4.04 1blsA1 VAL 163 HB -0.09 -0.00 0.04 -0.04 2.12 2.03 1blsA1 VAL 163 HG13 -0.11 0.02 -0.09 -0.04 0.97 0.75 1blsA1 VAL 163 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.76 1blsA1 LYS 164 H -0.12 0.49 -0.22 -0.55 8.42 8.01 1blsA1 LYS 164 HA -0.04 -0.03 0.41 -0.75 4.32 3.90 1blsA1 LYS 164 HB2 -0.05 -0.07 0.16 -0.04 1.87 1.88 1blsA1 LYS 164 HB3 -0.03 0.32 0.25 -0.04 1.79 2.29 1blsA1 LYS 164 HG2 0.05 -0.06 -0.32 -0.04 1.46 1.08 1blsA1 LYS 164 HG3 0.05 -0.02 0.04 -0.04 1.46 1.50 1blsA1 LYS 164 HD2 0.36 -0.01 0.10 -0.04 1.69 2.11 1blsA1 LYS 164 HD3 0.30 0.07 0.07 -0.04 1.68 2.08 1blsA1 LYS 164 HE2 0.11 -0.04 -0.08 -0.04 2.99 2.94 1blsA1 LYS 164 HE3 0.08 -0.03 -0.00 -0.04 2.99 3.00 1blsA1 PRO 165 HA 0.04 0.05 0.35 -0.51 4.44 4.37 1blsA1 PRO 165 HB2 0.02 0.00 -0.06 -0.04 2.28 2.20 1blsA1 PRO 165 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1blsA1 PRO 165 HG2 0.10 0.17 0.01 -0.04 2.03 2.27 1blsA1 PRO 165 HG3 0.24 0.01 0.06 -0.04 2.03 2.29 1blsA1 PRO 165 HD2 -0.08 0.20 -0.20 -0.04 3.68 3.56 1blsA1 PRO 165 HD3 0.02 0.14 0.14 -0.04 3.65 3.90 1blsA1 SER 166 H -0.03 0.24 -0.72 -0.55 8.46 7.39 1blsA1 SER 166 HA -0.02 0.08 0.50 -0.75 4.49 4.29 1blsA1 SER 166 HB2 -0.04 -0.06 0.07 -0.04 3.95 3.88 1blsA1 SER 166 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 1blsA1 GLY 167 H -0.02 0.50 -0.04 -0.55 8.43 8.32 1blsA1 GLY 167 HA2 -0.02 0.04 0.32 -0.51 4.01 3.85 1blsA1 GLY 167 HA3 -0.02 0.08 0.52 -0.51 4.01 4.08 1blsA1 MET 168 H -0.04 0.11 -0.38 -0.55 8.47 7.62 1blsA1 MET 168 HA -0.03 0.14 0.72 -0.75 4.52 4.60 1blsA1 MET 168 HB2 -0.06 -0.01 -0.03 -0.04 2.15 2.00 1blsA1 MET 168 HB3 -0.05 -0.08 -0.09 -0.04 2.03 1.76 1blsA1 MET 168 HG2 -0.03 -0.02 -0.07 -0.04 2.63 2.47 1blsA1 MET 168 HG3 -0.03 0.12 -0.17 -0.04 2.56 2.44 1blsA1 MET 168 HE3 -0.05 0.02 -0.04 -0.04 2.10 1.98 1blsA1 PRO 169 HA -0.02 0.13 0.41 -0.51 4.44 4.45 1blsA1 PRO 169 HB2 -0.01 -0.13 0.02 -0.04 2.28 2.12 1blsA1 PRO 169 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1blsA1 PRO 169 HG2 -0.02 -0.04 0.07 -0.04 2.03 2.01 1blsA1 PRO 169 HG3 -0.02 0.11 0.09 -0.04 2.03 2.18 1blsA1 PRO 169 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1blsA1 PRO 169 HD3 -0.02 0.32 0.26 -0.04 3.65 4.16 1blsA1 TYR 170 H 0.08 0.17 0.14 -0.55 8.29 8.13 1blsA1 TYR 170 HA -0.09 0.19 0.32 -0.75 4.56 4.22 1blsA1 TYR 170 HB2 -0.11 0.10 0.10 -0.04 3.06 3.11 1blsA1 TYR 170 HB3 -0.09 -0.12 0.08 -0.04 2.98 2.80 1blsA1 TYR 170 HD2 -0.12 0.05 -0.21 -0.04 7.15 6.83 1blsA1 TYR 170 HE2 -0.12 0.09 -0.21 -0.04 6.85 6.58 1blsA1 GLU 171 H 0.08 0.10 -0.10 -0.55 8.60 8.14 1blsA1 GLU 171 HA -0.07 0.08 0.31 -0.75 4.29 3.86 1blsA1 GLU 171 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 1blsA1 GLU 171 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1blsA1 GLU 171 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 1blsA1 GLU 171 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1blsA1 GLN 172 H -0.06 0.20 -0.46 -0.55 8.47 7.61 1blsA1 GLN 172 HA -0.06 0.06 0.51 -0.75 4.36 4.11 1blsA1 GLN 172 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 1blsA1 GLN 172 HB3 -0.05 0.14 0.04 -0.04 2.02 2.11 1blsA1 GLN 172 HG2 -0.05 0.01 -0.10 -0.04 2.40 2.22 1blsA1 GLN 172 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.32 1blsA1 GLN 172 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.92 1blsA1 GLN 172 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.57 1blsA1 ALA 173 H -0.13 0.57 -0.11 -0.55 8.40 8.19 1blsA1 ALA 173 HA -0.10 0.04 0.37 -0.75 4.34 3.89 1blsA1 ALA 173 HB3 -0.17 0.05 -0.02 -0.04 1.41 1.23 1blsA1 MET 174 H -0.31 0.56 -0.20 -0.55 8.47 7.97 1blsA1 MET 174 HA -0.22 0.08 0.35 -0.75 4.52 3.98 1blsA1 MET 174 HB2 -0.53 0.03 -0.05 -0.04 2.15 1.56 1blsA1 MET 174 HB3 -0.31 0.02 0.01 -0.04 2.03 1.72 1blsA1 MET 174 HG2 -0.26 -0.02 -0.17 -0.04 2.63 2.14 1blsA1 MET 174 HG3 -0.22 -0.05 -0.41 -0.04 2.56 1.84 1blsA1 MET 174 HE3 -0.14 -0.00 -0.22 -0.04 2.10 1.71 1blsA1 THR 175 H -0.15 0.39 -0.24 -0.55 8.28 7.74 1blsA1 THR 175 HA -0.15 -0.02 0.49 -0.75 4.39 3.95 1blsA1 THR 175 HB -0.08 0.07 0.14 -0.04 4.32 4.40 1blsA1 THR 175 HG23 -0.11 -0.00 -0.03 -0.04 1.22 1.04 1blsA1 THR 176 H -0.09 0.61 -0.06 -0.55 8.28 8.20 1blsA1 THR 176 HA -0.05 0.01 0.44 -0.75 4.39 4.04 1blsA1 THR 176 HB -0.06 0.05 0.08 -0.04 4.32 4.35 1blsA1 THR 176 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 1blsA1 ARG 177 H -0.07 0.53 -0.12 -0.55 8.46 8.24 1blsA1 ARG 177 HA -0.02 0.14 0.76 -0.75 4.34 4.47 1blsA1 ARG 177 HB2 -0.04 0.02 -0.06 -0.04 1.90 1.78 1blsA1 ARG 177 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 1blsA1 ARG 177 HG2 -0.06 -0.19 -0.01 -0.04 1.67 1.38 1blsA1 ARG 177 HG3 -0.07 0.06 0.06 -0.04 1.67 1.67 1blsA1 ARG 177 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1blsA1 ARG 177 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.06 1blsA1 VAL 178 H -0.05 0.30 -0.15 -0.55 8.24 7.80 1blsA1 VAL 178 HA 0.08 0.19 0.91 -0.75 4.13 4.55 1blsA1 VAL 178 HB -0.01 0.10 0.13 -0.04 2.12 2.30 1blsA1 VAL 178 HG13 0.21 -0.01 -0.15 -0.04 0.97 0.98 1blsA1 VAL 178 HG23 0.06 -0.00 -0.24 -0.04 0.95 0.72 1blsA1 LEU 179 H -0.08 0.40 0.21 -0.55 8.37 8.35 1blsA1 LEU 179 HA -0.06 0.02 0.48 -0.75 4.35 4.04 1blsA1 LEU 179 HB2 -0.18 0.01 0.23 -0.04 1.64 1.66 1blsA1 LEU 179 HB3 -0.25 0.18 0.09 -0.04 1.64 1.62 1blsA1 LEU 179 HG -0.20 0.11 -0.12 -0.04 1.64 1.39 1blsA1 LEU 179 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.44 1blsA1 LEU 179 HD23 -0.26 -0.02 -0.13 -0.04 0.89 0.43 1blsA1 LYS 180 H -0.08 0.69 0.07 -0.55 8.42 8.55 1blsA1 LYS 180 HA -0.08 -0.04 0.32 -0.75 4.32 3.77 1blsA1 LYS 180 HB2 -0.05 0.25 0.18 -0.04 1.87 2.20 1blsA1 LYS 180 HB3 -0.04 -0.01 -0.06 -0.04 1.79 1.64 1blsA1 LYS 180 HG2 -0.08 -0.07 -0.01 -0.04 1.46 1.25 1blsA1 LYS 180 HG3 -0.06 -0.02 -0.04 -0.04 1.46 1.30 1blsA1 LYS 180 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1blsA1 LYS 180 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.56 1blsA1 LYS 180 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1blsA1 LYS 180 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1blsA1 PRO 181 HA -0.01 0.04 0.39 -0.51 4.44 4.35 1blsA1 PRO 181 HB2 0.02 0.09 -0.10 -0.04 2.28 2.25 1blsA1 PRO 181 HB3 0.00 -0.07 0.04 -0.04 2.02 1.95 1blsA1 PRO 181 HG2 0.00 0.24 -0.25 -0.04 2.03 1.98 1blsA1 PRO 181 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.01 1blsA1 PRO 181 HD2 -0.01 0.02 -0.88 -0.04 3.68 2.76 1blsA1 PRO 181 HD3 -0.03 0.22 -0.12 -0.04 3.65 3.68 1blsA1 LEU 182 H 0.03 0.35 -0.43 -0.55 8.37 7.78 1blsA1 LEU 182 HA 0.04 0.10 0.56 -0.75 4.35 4.29 1blsA1 LEU 182 HB2 0.13 0.13 0.05 -0.04 1.64 1.91 1blsA1 LEU 182 HB3 0.16 -0.05 -0.01 -0.04 1.64 1.69 1blsA1 LEU 182 HG 0.13 0.05 -0.04 -0.04 1.64 1.73 1blsA1 LEU 182 HD13 0.37 -0.01 -0.07 -0.04 0.93 1.17 1blsA1 LEU 182 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 1blsA1 LYS 183 H -0.02 0.30 -0.54 -0.55 8.42 7.60 1blsA1 LYS 183 HA -0.05 0.05 0.27 -0.75 4.32 3.83 1blsA1 LYS 183 HB2 -0.00 0.17 0.07 -0.04 1.87 2.05 1blsA1 LYS 183 HB3 -0.03 -0.13 0.16 -0.04 1.79 1.76 1blsA1 LYS 183 HG2 -0.03 0.00 0.00 -0.04 1.46 1.40 1blsA1 LYS 183 HG3 -0.01 0.14 -0.28 -0.04 1.46 1.27 1blsA1 LYS 183 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1blsA1 LYS 183 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1blsA1 LYS 183 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1blsA1 LYS 183 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1blsA1 LEU 184 H -0.07 0.71 -0.10 -0.55 8.37 8.36 1blsA1 LEU 184 HA -0.07 0.04 0.61 -0.75 4.35 4.17 1blsA1 LEU 184 HB2 -0.12 -0.03 0.16 -0.04 1.64 1.62 1blsA1 LEU 184 HB3 -0.10 -0.11 0.03 -0.04 1.64 1.41 1blsA1 LEU 184 HG 0.07 0.05 -0.34 -0.04 1.64 1.38 1blsA1 LEU 184 HD13 0.23 -0.01 -0.14 -0.04 0.93 0.96 1blsA1 LEU 184 HD23 0.12 0.02 -0.19 -0.04 0.89 0.81 1blsA1 ASP 185 H -0.18 0.37 -0.30 -0.55 8.40 7.75 1blsA1 ASP 185 HA -0.41 0.13 0.44 -0.75 4.63 4.03 1blsA1 ASP 185 HB2 -0.39 0.01 -0.06 -0.04 2.71 2.23 1blsA1 ASP 185 HB3 -0.38 -0.00 0.07 -0.04 2.70 2.35 1blsA1 HIS 186 H -0.31 0.05 -0.46 -0.55 8.41 7.15 1blsA1 HIS 186 HA -0.34 0.24 0.70 -0.75 4.63 4.48 1blsA1 HIS 186 HB2 -0.07 -0.10 0.05 -0.04 3.26 3.10 1blsA1 HIS 186 HB3 0.07 0.03 0.12 -0.04 3.20 3.38 1blsA1 HIS 186 HD2 -0.04 -0.02 -0.13 -0.04 6.97 6.74 1blsA1 HIS 186 HE1 0.12 -0.01 -0.06 -0.04 7.75 7.76 1blsA1 THR 187 H -0.91 0.34 -0.25 -0.55 8.28 6.91 1blsA1 THR 187 HA -0.40 0.27 0.90 -0.75 4.39 4.40 1blsA1 THR 187 HB -0.47 0.10 0.08 -0.04 4.32 3.99 1blsA1 THR 187 HG23 -0.62 -0.00 -0.17 -0.04 1.22 0.39 1blsA1 TRP 188 H -0.18 0.82 0.26 -0.55 7.97 8.32 1blsA1 TRP 188 HA -0.16 0.16 0.88 -0.75 4.62 4.74 1blsA1 TRP 188 HB2 -0.19 0.02 -0.25 -0.04 3.23 2.76 1blsA1 TRP 188 HB3 -0.14 -0.02 -0.50 -0.04 3.23 2.53 1blsA1 TRP 188 HD1 -0.12 0.07 -0.28 -0.04 7.22 6.85 1blsA1 TRP 188 HE1 0.07 0.03 -0.14 -0.04 10.20 10.12 1blsA1 TRP 188 HE3 -0.10 -0.05 0.02 -0.04 7.59 7.42 1blsA1 TRP 188 HZ2 -0.00 0.05 0.02 -0.04 7.44 7.46 1blsA1 TRP 188 HZ3 -0.07 -0.03 0.01 -0.04 7.13 6.99 1blsA1 TRP 188 HH2 -0.07 -0.01 0.00 -0.04 7.19 7.07 1blsA1 ILE 189 H 0.14 0.06 0.12 -0.55 8.25 8.01 1blsA1 ILE 189 HA -0.06 0.27 0.67 -0.75 4.18 4.30 1blsA1 ILE 189 HB 0.00 -0.03 0.10 -0.04 1.89 1.92 1blsA1 ILE 189 HG12 -0.12 0.08 -0.22 -0.04 1.49 1.19 1blsA1 ILE 189 HG13 -0.09 0.04 -0.10 -0.04 1.21 1.01 1blsA1 ILE 189 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1blsA1 ILE 189 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1blsA1 ASN 190 H 0.10 -0.01 0.08 -0.55 8.53 8.15 1blsA1 ASN 190 HA -0.04 0.18 0.72 -0.75 4.76 4.87 1blsA1 ASN 190 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.88 1blsA1 ASN 190 HB3 -0.05 0.08 -0.05 -0.04 2.79 2.73 1blsA1 ASN 190 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 1blsA1 ASN 190 HD22 -0.03 0.07 0.03 -0.04 7.74 7.77 1blsA1 VAL 191 H -0.14 0.20 -0.04 -0.55 8.24 7.71 1blsA1 VAL 191 HA -0.87 0.11 0.48 -0.75 4.13 3.09 1blsA1 VAL 191 HB -0.40 0.01 -0.09 -0.04 2.12 1.60 1blsA1 VAL 191 HG13 -0.28 0.01 -0.03 -0.04 0.97 0.64 1blsA1 VAL 191 HG23 -0.35 0.01 -0.25 -0.04 0.95 0.32 1blsA1 PRO 192 HA -0.28 0.11 0.47 -0.51 4.44 4.23 1blsA1 PRO 192 HB2 -0.40 -0.12 0.02 -0.04 2.28 1.73 1blsA1 PRO 192 HB3 -0.31 0.07 0.12 -0.04 2.02 1.85 1blsA1 PRO 192 HG2 -1.38 0.08 0.06 -0.04 2.03 0.75 1blsA1 PRO 192 HG3 -0.88 0.13 0.09 -0.04 2.03 1.33 1blsA1 PRO 192 HD2 -1.48 0.04 0.13 -0.04 3.68 2.33 1blsA1 PRO 192 HD3 -2.18 0.19 0.26 -0.04 3.65 1.88 1blsA1 LYS 193 H -0.16 0.18 0.16 -0.55 8.42 8.05 1blsA1 LYS 193 HA -0.11 0.14 0.37 -0.75 4.32 3.96 1blsA1 LYS 193 HB2 -0.09 0.02 0.16 -0.04 1.87 1.92 1blsA1 LYS 193 HB3 -0.08 0.00 0.04 -0.04 1.79 1.71 1blsA1 LYS 193 HG2 -0.05 0.02 0.00 -0.04 1.46 1.39 1blsA1 LYS 193 HG3 -0.06 0.02 -0.05 -0.04 1.46 1.33 1blsA1 LYS 193 HD2 -0.07 -0.00 0.06 -0.04 1.69 1.64 1blsA1 LYS 193 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 1blsA1 LYS 193 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1blsA1 LYS 193 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1blsA1 ALA 194 H -0.13 0.07 -0.15 -0.55 8.40 7.64 1blsA1 ALA 194 HA -0.07 0.11 0.37 -0.75 4.34 4.00 1blsA1 ALA 194 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 1blsA1 GLU 195 H -0.21 0.19 -0.50 -0.55 8.60 7.54 1blsA1 GLU 195 HA -0.01 0.17 0.64 -0.75 4.29 4.34 1blsA1 GLU 195 HB2 -0.46 0.07 0.02 -0.04 2.09 1.68 1blsA1 GLU 195 HB3 -0.17 -0.01 -0.12 -0.04 1.99 1.66 1blsA1 GLU 195 HG2 0.03 -0.05 -0.08 -0.04 2.34 2.19 1blsA1 GLU 195 HG3 -0.10 0.02 -0.03 -0.04 2.34 2.19 1blsA1 GLU 196 H -0.15 0.33 -0.22 -0.55 8.60 8.01 1blsA1 GLU 196 HA -0.04 0.00 0.26 -0.75 4.29 3.76 1blsA1 GLU 196 HB2 -0.10 0.07 0.13 -0.04 2.09 2.15 1blsA1 GLU 196 HB3 -0.08 0.03 -0.07 -0.04 1.99 1.83 1blsA1 GLU 196 HG2 -0.07 0.01 -0.02 -0.04 2.34 2.22 1blsA1 GLU 196 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 1blsA1 ALA 197 H -0.20 0.16 -0.58 -0.55 8.40 7.24 1blsA1 ALA 197 HA -0.09 0.08 0.39 -0.75 4.34 3.96 1blsA1 ALA 197 HB3 -0.27 0.01 0.00 -0.04 1.41 1.12 1blsA1 HIS 198 H -0.18 0.56 -0.21 -0.55 8.41 8.04 1blsA1 HIS 198 HA 0.00 0.11 0.58 -0.75 4.63 4.57 1blsA1 HIS 198 HB2 -0.00 0.10 0.07 -0.04 3.26 3.39 1blsA1 HIS 198 HB3 -0.00 0.08 0.12 -0.04 3.20 3.35 1blsA1 HIS 198 HD2 -0.01 0.03 -0.18 -0.04 6.97 6.77 1blsA1 HIS 198 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 1blsA1 TYR 199 H 0.07 0.28 -0.35 -0.55 8.29 7.74 1blsA1 TYR 199 HA -0.10 -0.01 0.57 -0.75 4.56 4.27 1blsA1 TYR 199 HB2 -0.14 -0.12 0.01 -0.04 3.06 2.77 1blsA1 TYR 199 HB3 -0.23 0.11 0.14 -0.04 2.98 2.96 1blsA1 TYR 199 HD2 -0.19 0.06 -0.04 -0.04 7.15 6.94 1blsA1 TYR 199 HE2 -0.23 -0.06 -0.08 -0.04 6.85 6.44 1blsA1 ALA 200 H 0.11 0.42 0.32 -0.55 8.40 8.70 1blsA1 ALA 200 HA -0.01 0.00 0.34 -0.75 4.34 3.91 1blsA1 ALA 200 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 1blsA1 TRP 201 H 0.13 0.52 0.30 -0.55 7.97 8.37 1blsA1 TRP 201 HA -0.18 0.08 0.80 -0.75 4.62 4.56 1blsA1 TRP 201 HB2 -0.18 -0.03 0.24 -0.04 3.23 3.22 1blsA1 TRP 201 HB3 -0.56 0.03 0.11 -0.04 3.23 2.77 1blsA1 TRP 201 HD1 -0.04 -0.05 -0.01 -0.04 7.22 7.08 1blsA1 TRP 201 HE1 -0.07 -0.00 -0.04 -0.04 10.20 10.05 1blsA1 TRP 201 HE3 -0.21 -0.01 -0.14 -0.04 7.59 7.19 1blsA1 TRP 201 HZ2 -0.09 -0.01 -0.04 -0.04 7.44 7.26 1blsA1 TRP 201 HZ3 -0.10 -0.07 -0.16 -0.04 7.13 6.75 1blsA1 TRP 201 HH2 -0.09 -0.02 -0.05 -0.04 7.19 6.99 1blsA1 GLY 202 H 0.04 0.27 0.28 -0.55 8.43 8.48 1blsA1 GLY 202 HA2 -0.81 0.27 0.82 -0.51 4.01 3.78 1blsA1 GLY 202 HA3 -0.40 -0.11 0.34 -0.51 4.01 3.33 1blsA1 TYR 203 H -0.09 0.68 0.40 -0.55 8.29 8.73 1blsA1 TYR 203 HA 0.02 0.20 0.95 -0.75 4.56 4.98 1blsA1 TYR 203 HB2 -0.01 0.12 0.22 -0.04 3.06 3.35 1blsA1 TYR 203 HB3 -0.00 -0.06 -0.05 -0.04 2.98 2.83 1blsA1 TYR 203 HD2 -0.02 0.10 -0.18 -0.04 7.15 7.02 1blsA1 TYR 203 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.79 1blsA1 ARG 204 H 0.11 0.57 0.13 -0.55 8.46 8.72 1blsA1 ARG 204 HA 0.08 0.29 1.00 -0.75 4.34 4.96 1blsA1 ARG 204 HB2 0.06 -0.01 -0.09 -0.04 1.90 1.81 1blsA1 ARG 204 HB3 0.05 -0.26 0.20 -0.04 1.80 1.75 1blsA1 ARG 204 HG2 0.04 -0.05 0.03 -0.04 1.67 1.65 1blsA1 ARG 204 HG3 0.05 0.17 0.11 -0.04 1.67 1.96 1blsA1 ARG 204 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 1blsA1 ARG 204 HD3 0.05 0.06 0.01 -0.04 3.22 3.29 1blsA1 ASP 205 H 0.05 0.13 0.12 -0.55 8.40 8.15 1blsA1 ASP 205 HA 0.04 0.25 0.70 -0.75 4.63 4.87 1blsA1 ASP 205 HB2 0.03 -0.03 0.19 -0.04 2.71 2.85 1blsA1 ASP 205 HB3 0.02 0.01 0.27 -0.04 2.70 2.96 1blsA1 GLY 206 H 0.06 0.45 -0.59 -0.55 8.43 7.81 1blsA1 GLY 206 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 1blsA1 GLY 206 HA3 0.02 0.13 0.58 -0.51 4.01 4.23 1blsA1 LYS 207 H 0.05 -0.03 -0.75 -0.55 8.42 7.14 1blsA1 LYS 207 HA 0.03 0.13 0.62 -0.75 4.32 4.35 1blsA1 LYS 207 HB2 0.03 -0.12 -0.02 -0.04 1.87 1.71 1blsA1 LYS 207 HB3 -0.01 0.13 -0.01 -0.04 1.79 1.86 1blsA1 LYS 207 HG2 -0.00 0.01 0.00 -0.04 1.46 1.42 1blsA1 LYS 207 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 1blsA1 LYS 207 HD2 0.02 -0.00 -0.25 -0.04 1.69 1.42 1blsA1 LYS 207 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1blsA1 LYS 207 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1blsA1 LYS 207 HE3 0.01 0.03 0.08 -0.04 2.99 3.06 1blsA1 ALA 208 H -0.06 0.10 0.21 -0.55 8.40 8.11 1blsA1 ALA 208 HA -0.39 0.43 0.79 -0.75 4.34 4.41 1blsA1 ALA 208 HB3 -0.43 -0.02 0.15 -0.04 1.41 1.07 1blsA1 VAL 209 H -0.00 0.84 0.31 -0.55 8.24 8.84 1blsA1 VAL 209 HA 0.25 0.11 0.65 -0.75 4.13 4.39 1blsA1 VAL 209 HB 0.11 0.02 -0.06 -0.04 2.12 2.15 1blsA1 VAL 209 HG13 0.05 0.00 -0.27 -0.04 0.97 0.72 1blsA1 VAL 209 HG23 0.07 -0.01 -0.33 -0.04 0.95 0.63 1blsA1 ARG 210 H 0.17 0.28 0.18 -0.55 8.46 8.54 1blsA1 ARG 210 HA 0.14 0.10 0.77 -0.75 4.34 4.60 1blsA1 ARG 210 HB2 -0.15 -0.01 0.02 -0.04 1.90 1.72 1blsA1 ARG 210 HB3 -0.14 0.08 0.05 -0.04 1.80 1.74 1blsA1 ARG 210 HG2 -0.52 0.04 0.06 -0.04 1.67 1.21 1blsA1 ARG 210 HG3 -0.51 -0.06 -0.21 -0.04 1.67 0.84 1blsA1 ARG 210 HD2 -1.37 -0.06 -0.06 -0.04 3.22 1.69 1blsA1 ARG 210 HD3 -1.29 -0.02 -0.04 -0.04 3.22 1.83 1blsA1 VAL 211 H 0.09 0.13 0.11 -0.55 8.24 8.02 1blsA1 VAL 211 HA 0.08 -0.03 0.49 -0.75 4.13 3.92 1blsA1 VAL 211 HB 0.09 -0.08 0.12 -0.04 2.12 2.21 1blsA1 VAL 211 HG13 0.08 0.02 -0.08 -0.04 0.97 0.95 1blsA1 VAL 211 HG23 0.18 0.06 -0.02 -0.04 0.95 1.14 1blsA1 SER 212 H 0.07 0.06 0.20 -0.55 8.46 8.24 1blsA1 SER 212 HA 0.05 0.19 0.72 -0.75 4.49 4.69 1blsA1 SER 212 HB2 0.04 0.13 0.10 -0.04 3.95 4.18 1blsA1 SER 212 HB3 0.04 0.00 0.09 -0.04 3.93 4.02 1blsA1 PRO 213 HA 0.03 -0.00 0.48 -0.51 4.44 4.44 1blsA1 PRO 213 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 1blsA1 PRO 213 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 1blsA1 PRO 213 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1blsA1 PRO 213 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1blsA1 PRO 213 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 1blsA1 PRO 213 HD3 0.03 0.17 0.27 -0.04 3.65 4.07 1blsA1 GLY 214 H 0.01 0.19 0.25 -0.55 8.43 8.33 1blsA1 GLY 214 HA2 0.03 0.18 0.55 -0.51 4.01 4.26 1blsA1 GLY 214 HA3 0.11 0.09 0.26 -0.51 4.01 3.96 1blsA1 MET 215 H 0.00 0.29 0.10 -0.55 8.47 8.31 1blsA1 MET 215 HA -0.04 -0.00 0.49 -0.75 4.52 4.22 1blsA1 MET 215 HB2 -0.03 0.11 0.05 -0.04 2.15 2.24 1blsA1 MET 215 HB3 -0.01 -0.01 -0.08 -0.04 2.03 1.88 1blsA1 MET 215 HG2 -0.01 0.08 -0.06 -0.04 2.63 2.59 1blsA1 MET 215 HG3 -0.01 -0.02 -0.37 -0.04 2.56 2.12 1blsA1 MET 215 HE3 0.02 -0.03 -0.26 -0.04 2.10 1.80 1blsA1 LEU 216 H -0.10 0.13 0.16 -0.55 8.37 8.02 1blsA1 LEU 216 HA -0.19 -0.01 0.28 -0.75 4.35 3.67 1blsA1 LEU 216 HB2 -0.02 0.24 -0.49 -0.04 1.64 1.33 1blsA1 LEU 216 HB3 -0.07 0.00 0.12 -0.04 1.64 1.65 1blsA1 LEU 216 HG -0.09 0.11 -0.22 -0.04 1.64 1.40 1blsA1 LEU 216 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.71 1blsA1 LEU 216 HD23 0.14 0.02 -0.19 -0.04 0.89 0.82 1blsA1 ASP 217 H -0.19 0.34 -0.31 -0.55 8.40 7.70 1blsA1 ASP 217 HA -1.11 0.11 0.31 -0.75 4.63 3.19 1blsA1 ASP 217 HB2 -0.49 0.05 -0.02 -0.04 2.71 2.21 1blsA1 ASP 217 HB3 -0.18 0.05 0.00 -0.04 2.70 2.54 1blsA1 ALA 218 H -0.25 0.10 -0.09 -0.55 8.40 7.60 1blsA1 ALA 218 HA -0.18 0.09 0.31 -0.75 4.34 3.81 1blsA1 ALA 218 HB3 -0.12 0.02 0.01 -0.04 1.41 1.27 1blsA1 GLN 219 H -0.42 0.02 -0.37 -0.55 8.47 7.15 1blsA1 GLN 219 HA -0.34 0.09 0.31 -0.75 4.36 3.67 1blsA1 GLN 219 HB2 -0.29 0.03 0.06 -0.04 2.15 1.91 1blsA1 GLN 219 HB3 -0.21 0.10 0.02 -0.04 2.02 1.89 1blsA1 GLN 219 HG2 -0.45 0.07 0.01 -0.04 2.40 1.98 1blsA1 GLN 219 HG3 -1.45 0.01 -0.10 -0.04 2.39 0.81 1blsA1 GLN 219 HE21 -0.39 -0.08 -0.01 -0.04 6.97 6.44 1blsA1 GLN 219 HE22 -0.61 0.11 -0.15 -0.04 7.69 6.99 1blsA1 ALA 220 H -0.28 0.21 -0.28 -0.55 8.40 7.51 1blsA1 ALA 220 HA 0.01 0.23 0.96 -0.75 4.34 4.79 1blsA1 ALA 220 HB3 0.04 0.01 0.03 -0.04 1.41 1.44 1blsA1 TYR 221 H -0.46 0.57 0.18 -0.55 8.29 8.02 1blsA1 TYR 221 HA 0.01 0.26 0.33 -0.75 4.56 4.40 1blsA1 TYR 221 HB2 0.02 -0.09 0.13 -0.04 3.06 3.08 1blsA1 TYR 221 HB3 0.03 0.14 -0.28 -0.04 2.98 2.83 1blsA1 TYR 221 HD2 -0.00 -0.01 -0.25 -0.04 7.15 6.85 1blsA1 TYR 221 HE2 -0.01 0.06 -0.09 -0.04 6.85 6.77 1blsA1 GLY 222 H -0.23 0.32 0.10 -0.55 8.43 8.07 1blsA1 GLY 222 HA2 -0.01 0.12 0.51 -0.51 4.01 4.12 1blsA1 GLY 222 HA3 -0.15 -0.06 0.20 -0.51 4.01 3.49 1blsA1 VAL 223 H -0.08 0.08 -0.20 -0.55 8.24 7.50 1blsA1 VAL 223 HA -0.17 0.30 0.74 -0.75 4.13 4.25 1blsA1 VAL 223 HB -0.21 -0.07 -0.03 -0.04 2.12 1.76 1blsA1 VAL 223 HG13 -0.60 0.01 -0.22 -0.04 0.97 0.12 1blsA1 VAL 223 HG23 -0.30 0.00 -0.11 -0.04 0.95 0.50 1blsA1 LYS 224 H -0.15 0.73 0.34 -0.55 8.42 8.80 1blsA1 LYS 224 HA -0.13 0.28 0.99 -0.75 4.32 4.70 1blsA1 LYS 224 HB2 -0.12 -0.07 -0.02 -0.04 1.87 1.62 1blsA1 LYS 224 HB3 -0.27 0.01 -0.12 -0.04 1.79 1.36 1blsA1 LYS 224 HG2 -0.59 -0.02 -0.21 -0.04 1.46 0.60 1blsA1 LYS 224 HG3 -0.23 -0.01 -0.26 -0.04 1.46 0.92 1blsA1 LYS 224 HD2 -0.13 0.16 -0.19 -0.04 1.69 1.49 1blsA1 LYS 224 HD3 -0.26 -0.12 -0.20 -0.04 1.68 1.06 1blsA1 LYS 224 HE2 -0.03 -0.07 -0.09 -0.04 2.99 2.75 1blsA1 LYS 224 HE3 -0.08 -0.08 -0.23 -0.04 2.99 2.57 1blsA1 THR 225 H -0.00 0.56 0.28 -0.55 8.28 8.57 1blsA1 THR 225 HA -0.02 0.33 0.82 -0.75 4.39 4.77 1blsA1 THR 225 HB 0.04 0.12 -0.20 -0.04 4.32 4.25 1blsA1 THR 225 HG23 -0.07 -0.07 -0.03 -0.04 1.22 1.01 1blsA1 ASN 226 H 0.04 0.10 0.18 -0.55 8.53 8.30 1blsA1 ASN 226 HA 0.20 0.50 0.75 -0.75 4.76 5.45 1blsA1 ASN 226 HB2 0.03 0.14 -0.03 -0.04 2.88 2.97 1blsA1 ASN 226 HB3 0.04 0.12 -0.34 -0.04 2.79 2.57 1blsA1 ASN 226 HD21 -0.09 -0.05 0.02 -0.04 7.03 6.87 1blsA1 ASN 226 HD22 -0.11 0.16 0.00 -0.04 7.74 7.76 1blsA1 VAL 227 H 0.10 0.34 0.12 -0.55 8.24 8.25 1blsA1 VAL 227 HA 0.10 0.08 0.35 -0.75 4.13 3.91 1blsA1 VAL 227 HB 0.10 0.05 0.03 -0.04 2.12 2.26 1blsA1 VAL 227 HG13 -0.09 0.04 -0.10 -0.04 0.97 0.77 1blsA1 VAL 227 HG23 0.20 0.02 -0.24 -0.04 0.95 0.89 1blsA1 GLN 228 H -0.06 0.20 -0.27 -0.55 8.47 7.79 1blsA1 GLN 228 HA -0.10 0.14 0.47 -0.75 4.36 4.11 1blsA1 GLN 228 HB2 -0.09 -0.03 0.07 -0.04 2.15 2.06 1blsA1 GLN 228 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1blsA1 GLN 228 HG2 -0.85 -0.00 -0.03 -0.04 2.40 1.47 1blsA1 GLN 228 HG3 -0.34 0.21 0.06 -0.04 2.39 2.29 1blsA1 GLN 228 HE21 -0.15 0.02 -0.04 -0.04 6.97 6.76 1blsA1 GLN 228 HE22 -0.43 0.01 -0.03 -0.04 7.69 7.20 1blsA1 ASP 229 H 0.03 0.11 -0.11 -0.55 8.40 7.89 1blsA1 ASP 229 HA 0.07 0.17 0.38 -0.75 4.63 4.50 1blsA1 ASP 229 HB2 0.01 -0.01 0.03 -0.04 2.71 2.71 1blsA1 ASP 229 HB3 0.01 0.06 -0.12 -0.04 2.70 2.60 1blsA1 MET 230 H 0.11 0.33 -0.38 -0.55 8.47 7.98 1blsA1 MET 230 HA 0.28 0.06 0.32 -0.75 4.52 4.42 1blsA1 MET 230 HB2 0.13 0.12 -0.05 -0.04 2.15 2.30 1blsA1 MET 230 HB3 0.15 0.05 -0.06 -0.04 2.03 2.13 1blsA1 MET 230 HG2 0.15 0.01 -0.15 -0.04 2.63 2.61 1blsA1 MET 230 HG3 0.23 0.00 -0.11 -0.04 2.56 2.64 1blsA1 MET 230 HE3 0.35 0.01 -0.14 -0.04 2.10 2.28 1blsA1 ALA 231 H 0.18 0.35 -0.45 -0.55 8.40 7.93 1blsA1 ALA 231 HA 0.10 0.03 0.33 -0.75 4.34 4.04 1blsA1 ALA 231 HB3 0.21 0.05 0.03 -0.04 1.41 1.66 1blsA1 ASN 232 H 0.14 0.34 -0.30 -0.55 8.53 8.16 1blsA1 ASN 232 HA 0.03 0.04 0.40 -0.75 4.76 4.48 1blsA1 ASN 232 HB2 0.10 0.01 0.12 -0.04 2.88 3.07 1blsA1 ASN 232 HB3 0.09 0.09 -0.03 -0.04 2.79 2.90 1blsA1 ASN 232 HD21 0.07 -0.05 -0.03 -0.04 7.03 6.98 1blsA1 ASN 232 HD22 0.08 0.06 -0.06 -0.04 7.74 7.77 1blsA1 TRP 233 H 0.29 0.32 -0.42 -0.55 7.97 7.61 1blsA1 TRP 233 HA -0.02 0.06 0.35 -0.75 4.62 4.25 1blsA1 TRP 233 HB2 0.10 -0.00 -0.02 -0.04 3.23 3.27 1blsA1 TRP 233 HB3 0.06 0.12 0.08 -0.04 3.23 3.44 1blsA1 TRP 233 HD1 0.03 0.01 -0.17 -0.04 7.22 7.05 1blsA1 TRP 233 HE1 -0.42 -0.01 -0.18 -0.04 10.20 9.55 1blsA1 TRP 233 HE3 -0.01 0.03 -0.08 -0.04 7.59 7.48 1blsA1 TRP 233 HZ2 -0.44 0.09 -0.38 -0.04 7.44 6.67 1blsA1 TRP 233 HZ3 -0.01 0.03 -0.10 -0.04 7.13 7.00 1blsA1 TRP 233 HH2 -0.10 -0.01 -0.08 -0.04 7.19 6.97 1blsA1 VAL 234 H 0.06 0.44 -0.26 -0.55 8.24 7.94 1blsA1 VAL 234 HA -0.54 0.04 0.28 -0.75 4.13 3.15 1blsA1 VAL 234 HB -0.10 0.12 0.07 -0.04 2.12 2.18 1blsA1 VAL 234 HG13 -0.40 -0.02 -0.23 -0.04 0.97 0.29 1blsA1 VAL 234 HG23 0.07 0.04 -0.06 -0.04 0.95 0.96 1blsA1 MET 235 H -0.16 0.49 -0.25 -0.55 8.47 8.00 1blsA1 MET 235 HA -0.27 -0.01 0.32 -0.75 4.52 3.81 1blsA1 MET 235 HB2 -0.09 0.08 0.07 -0.04 2.15 2.17 1blsA1 MET 235 HB3 -0.12 0.00 -0.05 -0.04 2.03 1.82 1blsA1 MET 235 HG2 -0.14 -0.07 -0.11 -0.04 2.63 2.27 1blsA1 MET 235 HG3 -0.10 0.19 -0.02 -0.04 2.56 2.59 1blsA1 MET 235 HE3 -0.01 -0.03 -0.26 -0.04 2.10 1.77 1blsA1 ALA 236 H -0.20 0.48 -0.34 -0.55 8.40 7.79 1blsA1 ALA 236 HA -0.17 0.05 0.26 -0.75 4.34 3.73 1blsA1 ALA 236 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 1blsA1 ASN 237 H -0.58 0.31 -0.51 -0.55 8.53 7.20 1blsA1 ASN 237 HA -0.42 0.07 0.51 -0.75 4.76 4.17 1blsA1 ASN 237 HB2 -0.93 0.08 0.06 -0.04 2.88 2.04 1blsA1 ASN 237 HB3 -0.76 -0.04 -0.08 -0.04 2.79 1.88 1blsA1 ASN 237 HD21 -2.65 -0.11 -0.11 -0.04 7.03 4.11 1blsA1 ASN 237 HD22 -1.46 0.58 0.00 -0.04 7.74 6.82 1blsA1 MET 238 H -0.64 0.43 -0.14 -0.55 8.47 7.58 1blsA1 MET 238 HA -0.22 0.05 0.53 -0.75 4.52 4.12 1blsA1 MET 238 HB2 -0.57 -0.09 -0.06 -0.04 2.15 1.39 1blsA1 MET 238 HB3 -0.58 0.14 0.02 -0.04 2.03 1.57 1blsA1 MET 238 HG2 -0.20 0.04 -0.26 -0.04 2.63 2.17 1blsA1 MET 238 HG3 -0.14 -0.02 -0.04 -0.04 2.56 2.33 1blsA1 MET 238 HE3 0.02 0.01 -0.25 -0.04 2.10 1.83 1blsA1 ALA 239 H -0.25 0.37 -0.40 -0.55 8.40 7.56 1blsA1 ALA 239 HA -0.12 0.11 0.65 -0.75 4.34 4.23 1blsA1 ALA 239 HB3 -0.12 0.01 0.02 -0.04 1.41 1.27 1blsA1 PRO 240 HA -0.11 0.19 0.48 -0.51 4.44 4.49 1blsA1 PRO 240 HB2 -0.07 0.02 0.02 -0.04 2.28 2.21 1blsA1 PRO 240 HB3 -0.11 0.10 0.09 -0.04 2.02 2.06 1blsA1 PRO 240 HG2 -0.08 -0.04 -0.03 -0.04 2.03 1.84 1blsA1 PRO 240 HG3 -0.10 0.10 -0.06 -0.04 2.03 1.93 1blsA1 PRO 240 HD2 -0.11 0.10 -0.07 -0.04 3.68 3.57 1blsA1 PRO 240 HD3 -0.16 0.30 -0.46 -0.04 3.65 3.29 1blsA1 GLU 241 H -0.07 0.12 -0.35 -0.55 8.60 7.76 1blsA1 GLU 241 HA -0.04 0.09 0.33 -0.75 4.29 3.92 1blsA1 GLU 241 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.04 1blsA1 GLU 241 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.95 1blsA1 GLU 241 HG2 -0.05 0.05 -0.18 -0.04 2.34 2.12 1blsA1 GLU 241 HG3 -0.05 -0.02 -0.07 -0.04 2.34 2.16 1blsA1 ASN 242 H -0.07 0.34 -0.45 -0.55 8.53 7.80 1blsA1 ASN 242 HA -0.04 0.07 0.50 -0.75 4.76 4.54 1blsA1 ASN 242 HB2 -0.07 0.15 0.01 -0.04 2.88 2.93 1blsA1 ASN 242 HB3 -0.05 -0.06 0.09 -0.04 2.79 2.72 1blsA1 ASN 242 HD21 -0.07 -0.05 -0.02 -0.04 7.03 6.85 1blsA1 ASN 242 HD22 -0.08 0.04 -0.01 -0.04 7.74 7.66 1blsA1 VAL 243 H -0.05 0.51 -0.35 -0.55 8.24 7.80 1blsA1 VAL 243 HA -0.03 0.01 0.65 -0.75 4.13 4.01 1blsA1 VAL 243 HB -0.04 0.27 0.17 -0.04 2.12 2.48 1blsA1 VAL 243 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1blsA1 VAL 243 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.83 1blsA1 ALA 244 H -0.01 0.16 0.16 -0.55 8.40 8.16 1blsA1 ALA 244 HA -0.01 0.12 0.35 -0.75 4.34 4.04 1blsA1 ALA 244 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1blsA1 ASP 245 H -0.00 0.09 -0.08 -0.55 8.40 7.86 1blsA1 ASP 245 HA -0.00 0.05 0.61 -0.75 4.63 4.53 1blsA1 ASP 245 HB2 0.00 0.06 0.13 -0.04 2.71 2.87 1blsA1 ASP 245 HB3 0.01 -0.17 0.06 -0.04 2.70 2.56 1blsA1 ALA 246 H -0.00 0.19 0.23 -0.55 8.40 8.27 1blsA1 ALA 246 HA -0.00 0.18 0.39 -0.75 4.34 4.16 1blsA1 ALA 246 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1blsA1 SER 247 H 0.00 0.08 -0.06 -0.55 8.46 7.94 1blsA1 SER 247 HA 0.01 0.17 0.56 -0.75 4.49 4.49 1blsA1 SER 247 HB2 0.01 0.14 -0.00 -0.04 3.95 4.06 1blsA1 SER 247 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 1blsA1 LEU 248 H 0.01 0.04 -0.28 -0.55 8.37 7.60 1blsA1 LEU 248 HA 0.04 0.08 0.43 -0.75 4.35 4.15 1blsA1 LEU 248 HB2 0.03 0.03 0.09 -0.04 1.64 1.74 1blsA1 LEU 248 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 1blsA1 LEU 248 HG 0.05 0.03 -0.14 -0.04 1.64 1.53 1blsA1 LEU 248 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 1blsA1 LEU 248 HD23 0.06 0.04 -0.01 -0.04 0.89 0.94 1blsA1 LYS 249 H 0.00 0.49 -0.20 -0.55 8.42 8.15 1blsA1 LYS 249 HA -0.02 0.08 0.35 -0.75 4.32 3.98 1blsA1 LYS 249 HB2 -0.01 0.19 0.03 -0.04 1.87 2.04 1blsA1 LYS 249 HB3 -0.01 0.07 0.11 -0.04 1.79 1.93 1blsA1 LYS 249 HG2 -0.02 -0.07 -0.23 -0.04 1.46 1.10 1blsA1 LYS 249 HG3 -0.03 -0.00 -0.10 -0.04 1.46 1.29 1blsA1 LYS 249 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.53 1blsA1 LYS 249 HD3 -0.02 -0.11 -0.05 -0.04 1.68 1.45 1blsA1 LYS 249 HE2 -0.04 0.02 0.11 -0.04 2.99 3.05 1blsA1 LYS 249 HE3 -0.03 0.35 0.09 -0.04 2.99 3.37 1blsA1 GLN 250 H 0.01 0.35 -0.29 -0.55 8.47 7.99 1blsA1 GLN 250 HA 0.01 0.04 0.46 -0.75 4.36 4.12 1blsA1 GLN 250 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 1blsA1 GLN 250 HB3 0.02 0.07 0.14 -0.04 2.02 2.22 1blsA1 GLN 250 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 1blsA1 GLN 250 HG3 0.03 -0.01 -0.15 -0.04 2.39 2.22 1blsA1 GLN 250 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1blsA1 GLN 250 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 1blsA1 GLY 251 H 0.03 0.50 -0.30 -0.55 8.43 8.11 1blsA1 GLY 251 HA2 0.07 -0.05 0.05 -0.51 4.01 3.58 1blsA1 GLY 251 HA3 0.07 0.09 0.19 -0.51 4.01 3.85 1blsA1 ILE 252 H 0.03 0.59 -0.26 -0.55 8.25 8.06 1blsA1 ILE 252 HA 0.06 -0.02 0.42 -0.75 4.18 3.89 1blsA1 ILE 252 HB -0.04 0.19 0.13 -0.04 1.89 2.13 1blsA1 ILE 252 HG12 -0.16 -0.06 -0.06 -0.04 1.49 1.17 1blsA1 ILE 252 HG13 0.02 -0.07 -0.01 -0.04 1.21 1.11 1blsA1 ILE 252 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 1blsA1 ILE 252 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.64 1blsA1 ALA 253 H 0.01 0.31 -0.27 -0.55 8.40 7.90 1blsA1 ALA 253 HA -0.02 0.06 0.49 -0.75 4.34 4.12 1blsA1 ALA 253 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1blsA1 LEU 254 H 0.06 0.61 -0.12 -0.55 8.37 8.38 1blsA1 LEU 254 HA 0.11 0.01 0.44 -0.75 4.35 4.16 1blsA1 LEU 254 HB2 0.11 0.12 0.20 -0.04 1.64 2.03 1blsA1 LEU 254 HB3 0.15 -0.09 0.04 -0.04 1.64 1.71 1blsA1 LEU 254 HG 0.06 0.11 0.01 -0.04 1.64 1.78 1blsA1 LEU 254 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1blsA1 LEU 254 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.91 1blsA1 ALA 255 H 0.14 0.41 -0.26 -0.55 8.40 8.15 1blsA1 ALA 255 HA 0.25 -0.05 0.56 -0.75 4.34 4.33 1blsA1 ALA 255 HB3 0.31 0.06 0.04 -0.04 1.41 1.78 1blsA1 GLN 256 H 0.10 0.30 -0.39 -0.55 8.47 7.92 1blsA1 GLN 256 HA 0.11 0.09 0.73 -0.75 4.36 4.54 1blsA1 GLN 256 HB2 -0.05 0.13 0.12 -0.04 2.15 2.31 1blsA1 GLN 256 HB3 -0.08 -0.11 0.10 -0.04 2.02 1.89 1blsA1 GLN 256 HG2 -0.28 -0.06 -0.03 -0.04 2.40 1.99 1blsA1 GLN 256 HG3 -0.27 -0.02 -0.12 -0.04 2.39 1.94 1blsA1 GLN 256 HE21 -0.20 0.56 0.02 -0.04 6.97 7.30 1blsA1 GLN 256 HE22 -0.39 -0.10 -0.02 -0.04 7.69 7.15 1blsA1 SER 257 H 0.10 0.16 -0.41 -0.55 8.46 7.76 1blsA1 SER 257 HA -0.13 0.10 0.39 -0.75 4.49 4.10 1blsA1 SER 257 HB2 -0.27 0.06 -0.01 -0.04 3.95 3.69 1blsA1 SER 257 HB3 -0.44 -0.01 -0.17 -0.04 3.93 3.26 1blsA1 ARG 258 H -0.25 0.66 0.16 -0.55 8.46 8.49 1blsA1 ARG 258 HA 0.04 0.20 0.73 -0.75 4.34 4.56 1blsA1 ARG 258 HB2 -0.15 -0.07 0.14 -0.04 1.90 1.78 1blsA1 ARG 258 HB3 0.10 -0.02 -0.05 -0.04 1.80 1.78 1blsA1 ARG 258 HG2 -0.00 -0.02 -0.19 -0.04 1.67 1.42 1blsA1 ARG 258 HG3 -0.11 0.11 -0.26 -0.04 1.67 1.37 1blsA1 ARG 258 HD2 -0.30 0.02 -0.07 -0.04 3.22 2.83 1blsA1 ARG 258 HD3 -0.88 -0.04 -0.09 -0.04 3.22 2.16 1blsA1 TYR 259 H 0.19 0.62 0.28 -0.55 8.29 8.84 1blsA1 TYR 259 HA -0.24 0.15 0.83 -0.75 4.56 4.55 1blsA1 TYR 259 HB2 0.02 0.17 0.09 -0.04 3.06 3.30 1blsA1 TYR 259 HB3 -0.46 -0.12 -0.01 -0.04 2.98 2.35 1blsA1 TYR 259 HD2 -0.06 0.11 -0.00 -0.04 7.15 7.15 1blsA1 TYR 259 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.80 1blsA1 TRP 260 H 0.32 0.23 0.27 -0.55 7.97 8.25 1blsA1 TRP 260 HA 0.10 0.24 0.84 -0.75 4.62 5.05 1blsA1 TRP 260 HB2 0.09 -0.04 -0.06 -0.04 3.23 3.18 1blsA1 TRP 260 HB3 0.05 -0.00 -0.03 -0.04 3.23 3.21 1blsA1 TRP 260 HD1 0.09 0.06 -0.11 -0.04 7.22 7.22 1blsA1 TRP 260 HE1 -0.01 -0.04 -0.17 -0.04 10.20 9.94 1blsA1 TRP 260 HE3 0.05 0.01 -0.47 -0.04 7.59 7.13 1blsA1 TRP 260 HZ2 0.03 -0.10 -0.12 -0.04 7.44 7.21 1blsA1 TRP 260 HZ3 0.04 0.05 -0.10 -0.04 7.13 7.08 1blsA1 TRP 260 HH2 0.05 0.00 -0.02 -0.04 7.19 7.18 1blsA1 ARG 261 H 0.30 0.68 0.31 -0.55 8.46 9.20 1blsA1 ARG 261 HA -0.22 0.25 0.84 -0.75 4.34 4.45 1blsA1 ARG 261 HB2 0.12 0.02 -0.06 -0.04 1.90 1.94 1blsA1 ARG 261 HB3 0.04 -0.08 0.11 -0.04 1.80 1.83 1blsA1 ARG 261 HG2 -0.30 0.08 -0.12 -0.04 1.67 1.29 1blsA1 ARG 261 HG3 -0.37 0.00 -0.08 -0.04 1.67 1.18 1blsA1 ARG 261 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.21 1blsA1 ARG 261 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.14 1blsA1 ILE 262 H -0.15 0.74 0.04 -0.55 8.25 8.32 1blsA1 ILE 262 HA -0.03 0.23 0.78 -0.75 4.18 4.41 1blsA1 ILE 262 HB -0.00 -0.04 0.12 -0.04 1.89 1.92 1blsA1 ILE 262 HG12 -0.02 0.03 -0.14 -0.04 1.49 1.32 1blsA1 ILE 262 HG13 0.04 0.05 -0.44 -0.04 1.21 0.82 1blsA1 ILE 262 HG23 -0.03 0.04 -0.05 -0.04 0.93 0.85 1blsA1 ILE 262 HD13 0.13 0.02 -0.26 -0.04 0.88 0.72 1blsA1 GLY 263 H -0.05 0.20 -0.03 -0.55 8.43 8.00 1blsA1 GLY 263 HA2 -0.04 0.03 0.34 -0.51 4.01 3.82 1blsA1 GLY 263 HA3 -0.05 0.02 0.49 -0.51 4.01 3.96 1blsA1 SER 264 H -0.05 0.16 0.31 -0.55 8.46 8.34 1blsA1 SER 264 HA -0.06 0.18 0.80 -0.75 4.49 4.65 1blsA1 SER 264 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.00 1blsA1 SER 264 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 1blsA1 MET 265 H -0.10 0.38 0.05 -0.55 8.47 8.26 1blsA1 MET 265 HA 0.07 0.28 1.00 -0.75 4.52 5.12 1blsA1 MET 265 HB2 0.14 0.03 0.07 -0.04 2.15 2.35 1blsA1 MET 265 HB3 0.06 -0.11 0.03 -0.04 2.03 1.97 1blsA1 MET 265 HG2 0.01 0.13 0.11 -0.04 2.63 2.84 1blsA1 MET 265 HG3 0.03 -0.07 -0.32 -0.04 2.56 2.16 1blsA1 MET 265 HE3 0.21 -0.01 -0.23 -0.04 2.10 2.03 1blsA1 TYR 266 H 0.26 0.83 0.45 -0.55 8.29 9.27 1blsA1 TYR 266 HA 0.15 0.29 1.01 -0.75 4.56 5.26 1blsA1 TYR 266 HB2 0.10 -0.04 0.03 -0.04 3.06 3.11 1blsA1 TYR 266 HB3 0.10 0.01 -0.01 -0.04 2.98 3.03 1blsA1 TYR 266 HD2 0.07 0.07 -0.15 -0.04 7.15 7.10 1blsA1 TYR 266 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.71 1blsA1 GLN 267 H 0.33 0.37 0.26 -0.55 8.47 8.88 1blsA1 GLN 267 HA 0.29 0.12 0.89 -0.75 4.36 4.91 1blsA1 GLN 267 HB2 0.28 -0.03 0.03 -0.04 2.15 2.38 1blsA1 GLN 267 HB3 0.46 -0.14 0.17 -0.04 2.02 2.47 1blsA1 GLN 267 HG2 0.21 0.01 0.04 -0.04 2.40 2.63 1blsA1 GLN 267 HG3 0.22 0.31 -0.07 -0.04 2.39 2.81 1blsA1 GLN 267 HE21 0.32 -0.04 -0.14 -0.04 6.97 7.07 1blsA1 GLN 267 HE22 0.16 0.39 -0.03 -0.04 7.69 8.17 1blsA1 GLY 268 H 0.30 0.51 0.26 -0.55 8.43 8.94 1blsA1 GLY 268 HA2 0.44 0.28 0.74 -0.51 4.01 4.96 1blsA1 GLY 268 HA3 0.32 0.14 0.32 -0.51 4.01 4.27 1blsA1 LEU 269 H 0.28 0.59 0.25 -0.55 8.37 8.94 1blsA1 LEU 269 HA -0.08 0.08 0.67 -0.75 4.35 4.27 1blsA1 LEU 269 HB2 0.15 0.08 0.24 -0.04 1.64 2.07 1blsA1 LEU 269 HB3 0.10 -0.10 0.19 -0.04 1.64 1.79 1blsA1 LEU 269 HG -0.18 -0.07 0.01 -0.04 1.64 1.37 1blsA1 LEU 269 HD13 -0.48 0.02 -0.13 -0.04 0.93 0.29 1blsA1 LEU 269 HD23 0.07 0.06 -0.15 -0.04 0.89 0.83 1blsA1 GLY 270 H -0.01 0.31 0.02 -0.55 8.43 8.20 1blsA1 GLY 270 HA2 0.05 -0.03 0.29 -0.51 4.01 3.82 1blsA1 GLY 270 HA3 -0.07 0.09 0.37 -0.51 4.01 3.89 1blsA1 TRP 271 H 0.18 0.46 -0.36 -0.55 7.97 7.71 1blsA1 TRP 271 HA 0.14 0.04 0.45 -0.75 4.62 4.50 1blsA1 TRP 271 HB2 0.10 0.17 -0.01 -0.04 3.23 3.45 1blsA1 TRP 271 HB3 0.07 0.02 -0.06 -0.04 3.23 3.22 1blsA1 TRP 271 HD1 0.07 0.09 -0.08 -0.04 7.22 7.26 1blsA1 TRP 271 HE1 -0.08 -0.00 -0.04 -0.04 10.20 10.03 1blsA1 TRP 271 HE3 0.06 0.12 -0.12 -0.04 7.59 7.61 1blsA1 TRP 271 HZ2 -0.37 -0.01 -0.15 -0.04 7.44 6.88 1blsA1 TRP 271 HZ3 0.10 -0.04 -0.26 -0.04 7.13 6.89 1blsA1 TRP 271 HH2 0.14 -0.06 -0.16 -0.04 7.19 7.07 1blsA1 GLU 272 H 0.51 0.41 0.39 -0.55 8.60 9.36 1blsA1 GLU 272 HA 0.33 0.22 1.01 -0.75 4.29 5.09 1blsA1 GLU 272 HB2 0.39 -0.01 0.15 -0.04 2.09 2.59 1blsA1 GLU 272 HB3 0.34 -0.02 0.12 -0.04 1.99 2.39 1blsA1 GLU 272 HG2 0.29 0.02 -0.00 -0.04 2.34 2.60 1blsA1 GLU 272 HG3 0.28 0.07 -0.24 -0.04 2.34 2.40 1blsA1 MET 273 H 0.29 0.65 0.41 -0.55 8.47 9.28 1blsA1 MET 273 HA 0.18 0.34 1.09 -0.75 4.52 5.38 1blsA1 MET 273 HB2 0.19 0.00 -0.03 -0.04 2.15 2.28 1blsA1 MET 273 HB3 0.10 -0.01 -0.07 -0.04 2.03 2.01 1blsA1 MET 273 HG2 -0.04 0.03 -0.12 -0.04 2.63 2.47 1blsA1 MET 273 HG3 -0.00 0.03 -0.13 -0.04 2.56 2.41 1blsA1 MET 273 HE3 0.17 0.05 -0.38 -0.04 2.10 1.89 1blsA1 LEU 274 H 0.22 0.49 0.37 -0.55 8.37 8.90 1blsA1 LEU 274 HA 0.26 0.24 0.86 -0.75 4.35 4.96 1blsA1 LEU 274 HB2 0.12 -0.03 0.07 -0.04 1.64 1.76 1blsA1 LEU 274 HB3 0.09 0.04 0.07 -0.04 1.64 1.80 1blsA1 LEU 274 HG 0.12 0.10 -0.14 -0.04 1.64 1.68 1blsA1 LEU 274 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1blsA1 LEU 274 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 1blsA1 ASN 275 H 0.20 0.20 0.18 -0.55 8.53 8.56 1blsA1 ASN 275 HA 0.12 0.17 0.63 -0.75 4.76 4.94 1blsA1 ASN 275 HB2 0.10 -0.04 0.10 -0.04 2.88 2.99 1blsA1 ASN 275 HB3 0.06 0.09 0.02 -0.04 2.79 2.92 1blsA1 ASN 275 HD21 0.09 0.01 -0.01 -0.04 7.03 7.08 1blsA1 ASN 275 HD22 0.12 -0.03 0.02 -0.04 7.74 7.81 1blsA1 TRP 276 H 0.25 0.67 0.12 -0.55 7.97 8.46 1blsA1 TRP 276 HA 0.08 -0.02 0.56 -0.75 4.62 4.48 1blsA1 TRP 276 HB2 0.14 0.02 -0.40 -0.04 3.23 2.96 1blsA1 TRP 276 HB3 0.05 -0.07 -0.29 -0.04 3.23 2.88 1blsA1 TRP 276 HD1 0.04 -0.03 -0.16 -0.04 7.22 7.03 1blsA1 TRP 276 HE1 0.04 0.00 -0.05 -0.04 10.20 10.16 1blsA1 TRP 276 HE3 0.22 0.07 -0.03 -0.04 7.59 7.80 1blsA1 TRP 276 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.46 1blsA1 TRP 276 HZ3 0.16 0.05 0.01 -0.04 7.13 7.31 1blsA1 TRP 276 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 1blsA1 PRO 277 HA -2.15 0.00 0.38 -0.51 4.44 2.16 1blsA1 PRO 277 HB2 -0.60 -0.00 -0.12 -0.04 2.28 1.52 1blsA1 PRO 277 HB3 -1.37 0.03 0.04 -0.04 2.02 0.69 1blsA1 PRO 277 HG2 -0.33 0.01 0.05 -0.04 2.03 1.71 1blsA1 PRO 277 HG3 -0.53 0.03 0.03 -0.04 2.03 1.52 1blsA1 PRO 277 HD2 -0.24 0.05 0.17 -0.04 3.68 3.63 1blsA1 PRO 277 HD3 -0.23 0.18 0.46 -0.04 3.65 4.01 1blsA1 VAL 278 H -0.68 0.21 0.16 -0.55 8.24 7.37 1blsA1 VAL 278 HA -0.13 0.12 0.78 -0.75 4.13 4.15 1blsA1 VAL 278 HB 0.06 0.47 -0.04 -0.04 2.12 2.57 1blsA1 VAL 278 HG13 0.18 -0.04 -0.10 -0.04 0.97 0.98 1blsA1 VAL 278 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.79 1blsA1 GLU 279 H -0.12 0.17 0.14 -0.55 8.60 8.24 1blsA1 GLU 279 HA -0.11 0.14 0.58 -0.75 4.29 4.15 1blsA1 GLU 279 HB2 -0.11 0.04 0.16 -0.04 2.09 2.14 1blsA1 GLU 279 HB3 -0.12 -0.13 0.00 -0.04 1.99 1.69 1blsA1 GLU 279 HG2 -0.09 0.07 -0.02 -0.04 2.34 2.26 1blsA1 GLU 279 HG3 -0.07 0.04 0.02 -0.04 2.34 2.28 1blsA1 ALA 280 H -0.38 0.23 0.17 -0.55 8.40 7.87 1blsA1 ALA 280 HA -0.95 0.12 0.34 -0.75 4.34 3.11 1blsA1 ALA 280 HB3 -0.71 0.04 0.08 -0.04 1.41 0.77 1blsA1 ASN 281 H -0.20 0.12 -0.13 -0.55 8.53 7.78 1blsA1 ASN 281 HA -0.13 0.05 0.35 -0.75 4.76 4.28 1blsA1 ASN 281 HB2 -0.09 0.06 -0.07 -0.04 2.88 2.74 1blsA1 ASN 281 HB3 -0.07 0.05 0.06 -0.04 2.79 2.78 1blsA1 ASN 281 HD21 -0.05 0.03 0.00 -0.04 7.03 6.97 1blsA1 ASN 281 HD22 -0.05 0.04 -0.00 -0.04 7.74 7.68 1blsA1 THR 282 H -0.16 0.19 -0.44 -0.55 8.28 7.32 1blsA1 THR 282 HA -0.08 0.05 0.40 -0.75 4.39 4.00 1blsA1 THR 282 HB -0.13 0.11 0.08 -0.04 4.32 4.34 1blsA1 THR 282 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.11 1blsA1 VAL 283 H -0.24 0.31 -0.11 -0.55 8.24 7.65 1blsA1 VAL 283 HA -0.09 0.09 0.39 -0.75 4.13 3.76 1blsA1 VAL 283 HB -0.33 0.02 0.03 -0.04 2.12 1.80 1blsA1 VAL 283 HG13 -0.29 0.00 -0.11 -0.04 0.97 0.53 1blsA1 VAL 283 HG23 -0.61 0.05 -0.10 -0.04 0.95 0.25 1blsA1 VAL 284 H -0.18 0.69 -0.02 -0.55 8.24 8.19 1blsA1 VAL 284 HA -0.07 0.00 0.35 -0.75 4.13 3.66 1blsA1 VAL 284 HB -0.12 -0.00 0.05 -0.04 2.12 2.01 1blsA1 VAL 284 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 1blsA1 VAL 284 HG23 -0.15 0.02 -0.09 -0.04 0.95 0.68 1blsA1 GLU 285 H -0.08 0.63 -0.14 -0.55 8.60 8.47 1blsA1 GLU 285 HA -0.04 -0.05 0.43 -0.75 4.29 3.87 1blsA1 GLU 285 HB2 -0.05 -0.10 0.12 -0.04 2.09 2.02 1blsA1 GLU 285 HB3 -0.06 0.31 0.22 -0.04 1.99 2.42 1blsA1 GLU 285 HG2 -0.03 0.06 -0.25 -0.04 2.34 2.07 1blsA1 GLU 285 HG3 -0.03 -0.07 -0.03 -0.04 2.34 2.17 1blsA1 GLY 286 H -0.03 0.44 -0.26 -0.55 8.43 8.04 1blsA1 GLY 286 HA2 -0.01 0.01 0.39 -0.51 4.01 3.88 1blsA1 GLY 286 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 1blsA1 SER 287 H -0.01 0.32 -0.42 -0.55 8.46 7.80 1blsA1 SER 287 HA -0.02 0.10 0.47 -0.75 4.49 4.28 1blsA1 SER 287 HB2 -0.06 -0.10 0.00 -0.04 3.95 3.74 1blsA1 SER 287 HB3 0.02 0.11 0.02 -0.04 3.93 4.04 1blsA1 ASP 288 H -0.03 0.36 -0.26 -0.55 8.40 7.92 1blsA1 ASP 288 HA -0.04 -0.04 0.53 -0.75 4.63 4.33 1blsA1 ASP 288 HB2 -0.03 0.07 0.15 -0.04 2.71 2.86 1blsA1 ASP 288 HB3 -0.03 0.11 0.13 -0.04 2.70 2.87 1blsA1 SER 289 H -0.03 0.12 0.23 -0.55 8.46 8.23 1blsA1 SER 289 HA -0.05 0.12 0.35 -0.75 4.49 4.16 1blsA1 SER 289 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.96 1blsA1 SER 289 HB3 -0.02 0.06 0.01 -0.04 3.93 3.95 1blsA1 LYS 290 H -0.02 0.02 -0.26 -0.55 8.42 7.61 1blsA1 LYS 290 HA -0.01 0.07 0.33 -0.75 4.32 3.96 1blsA1 LYS 290 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1blsA1 LYS 290 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1blsA1 LYS 290 HG2 -0.02 -0.11 -0.03 -0.04 1.46 1.27 1blsA1 LYS 290 HG3 -0.02 0.14 -0.19 -0.04 1.46 1.35 1blsA1 LYS 290 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 1blsA1 LYS 290 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1blsA1 LYS 290 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1blsA1 LYS 290 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1blsA1 VAL 291 H -0.03 0.35 -0.36 -0.55 8.24 7.65 1blsA1 VAL 291 HA -0.02 0.13 0.78 -0.75 4.13 4.26 1blsA1 VAL 291 HB -0.03 0.15 0.16 -0.04 2.12 2.36 1blsA1 VAL 291 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1blsA1 VAL 291 HG23 -0.02 -0.05 -0.08 -0.04 0.95 0.76 1blsA1 ALA 292 H -0.05 0.53 0.08 -0.55 8.40 8.42 1blsA1 ALA 292 HA -0.08 0.07 0.38 -0.75 4.34 3.95 1blsA1 ALA 292 HB3 -0.13 -0.02 -0.02 -0.04 1.41 1.20 1blsA1 LEU 293 H -0.04 0.45 -0.24 -0.55 8.37 7.99 1blsA1 LEU 293 HA 0.00 0.12 0.79 -0.75 4.35 4.50 1blsA1 LEU 293 HB2 -0.00 0.17 0.06 -0.04 1.64 1.83 1blsA1 LEU 293 HB3 0.03 -0.06 0.13 -0.04 1.64 1.70 1blsA1 LEU 293 HG -0.05 -0.07 -0.00 -0.04 1.64 1.48 1blsA1 LEU 293 HD13 0.01 -0.03 0.00 -0.04 0.93 0.88 1blsA1 LEU 293 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1blsA1 ALA 294 H -0.02 0.39 -0.33 -0.55 8.40 7.90 1blsA1 ALA 294 HA 0.03 0.06 0.69 -0.75 4.34 4.37 1blsA1 ALA 294 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1blsA1 PRO 295 HA -0.17 0.39 0.70 -0.51 4.44 4.85 1blsA1 PRO 295 HB2 -0.44 -0.03 -0.01 -0.04 2.28 1.76 1blsA1 PRO 295 HB3 -0.19 -0.02 0.03 -0.04 2.02 1.80 1blsA1 PRO 295 HG2 0.19 -0.02 0.11 -0.04 2.03 2.27 1blsA1 PRO 295 HG3 0.29 0.01 0.10 -0.04 2.03 2.39 1blsA1 PRO 295 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 1blsA1 PRO 295 HD3 0.07 0.13 0.30 -0.04 3.65 4.11 1blsA1 LEU 296 H -0.21 0.53 0.37 -0.55 8.37 8.51 1blsA1 LEU 296 HA -0.16 0.14 0.85 -0.75 4.35 4.42 1blsA1 LEU 296 HB2 -0.09 -0.02 0.02 -0.04 1.64 1.51 1blsA1 LEU 296 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.57 1blsA1 LEU 296 HG -0.08 -0.02 -0.85 -0.04 1.64 0.65 1blsA1 LEU 296 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1blsA1 LEU 296 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 1blsA1 PRO 297 HA -0.20 0.24 0.69 -0.51 4.44 4.67 1blsA1 PRO 297 HB2 -0.06 0.06 0.04 -0.04 2.28 2.28 1blsA1 PRO 297 HB3 -0.11 0.02 0.16 -0.04 2.02 2.05 1blsA1 PRO 297 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.03 1blsA1 PRO 297 HG3 -0.07 0.01 0.11 -0.04 2.03 2.03 1blsA1 PRO 297 HD2 -0.09 0.08 0.25 -0.04 3.68 3.88 1blsA1 PRO 297 HD3 -0.13 0.16 0.22 -0.04 3.65 3.86 1blsA1 VAL 298 H -0.13 0.41 0.24 -0.55 8.24 8.21 1blsA1 VAL 298 HA 0.00 0.31 0.95 -0.75 4.13 4.64 1blsA1 VAL 298 HB 0.03 -0.02 -0.06 -0.04 2.12 2.02 1blsA1 VAL 298 HG13 -0.34 0.00 -0.24 -0.04 0.97 0.35 1blsA1 VAL 298 HG23 -0.49 -0.01 -0.41 -0.04 0.95 -0.00 1blsA1 ALA 299 H 0.20 0.55 0.33 -0.55 8.40 8.93 1blsA1 ALA 299 HA 0.17 0.11 0.84 -0.75 4.34 4.70 1blsA1 ALA 299 HB3 0.09 -0.00 0.09 -0.04 1.41 1.54 1blsA1 GLU 300 H 0.24 0.12 0.13 -0.55 8.60 8.54 1blsA1 GLU 300 HA -0.07 0.15 0.57 -0.75 4.29 4.19 1blsA1 GLU 300 HB2 0.17 0.01 0.11 -0.04 2.09 2.34 1blsA1 GLU 300 HB3 -0.04 -0.03 -0.06 -0.04 1.99 1.82 1blsA1 GLU 300 HG2 -0.53 0.08 -0.09 -0.04 2.34 1.76 1blsA1 GLU 300 HG3 -1.37 0.01 0.02 -0.04 2.34 0.96 1blsA1 VAL 301 H -0.34 0.54 0.11 -0.55 8.24 8.01 1blsA1 VAL 301 HA -0.04 0.08 0.67 -0.75 4.13 4.08 1blsA1 VAL 301 HB -0.11 0.08 -0.07 -0.04 2.12 1.97 1blsA1 VAL 301 HG13 -0.07 -0.00 -0.03 -0.04 0.97 0.83 1blsA1 VAL 301 HG23 0.12 -0.01 -0.34 -0.04 0.95 0.67 1blsA1 ASN 302 H -0.06 0.23 -0.11 -0.55 8.53 8.04 1blsA1 ASN 302 HA -0.09 0.03 0.61 -0.75 4.76 4.55 1blsA1 ASN 302 HB2 -0.11 -0.03 -0.19 -0.04 2.88 2.50 1blsA1 ASN 302 HB3 -0.05 -0.01 0.03 -0.04 2.79 2.73 1blsA1 ASN 302 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 1blsA1 ASN 302 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.61 1blsA1 PRO 303 HA -0.06 0.04 0.35 -0.51 4.44 4.27 1blsA1 PRO 303 HB2 -0.05 0.17 -0.07 -0.04 2.28 2.29 1blsA1 PRO 303 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 1blsA1 PRO 303 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 1blsA1 PRO 303 HG3 -0.02 -0.02 0.05 -0.04 2.03 2.00 1blsA1 PRO 303 HD2 -0.04 0.07 0.14 -0.04 3.68 3.81 1blsA1 PRO 303 HD3 -0.03 0.11 0.42 -0.04 3.65 4.11 1blsA1 PRO 304 HA -0.24 0.30 0.50 -0.51 4.44 4.49 1blsA1 PRO 304 HB2 -0.37 -0.03 -0.13 -0.04 2.28 1.71 1blsA1 PRO 304 HB3 -0.74 0.08 -0.09 -0.04 2.02 1.23 1blsA1 PRO 304 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 1blsA1 PRO 304 HG3 -0.05 0.07 0.11 -0.04 2.03 2.13 1blsA1 PRO 304 HD2 -0.06 0.07 0.16 -0.04 3.68 3.80 1blsA1 PRO 304 HD3 -0.06 0.00 0.23 -0.04 3.65 3.79 1blsA1 ALA 305 H -0.20 0.36 0.25 -0.55 8.40 8.26 1blsA1 ALA 305 HA -0.11 0.10 0.57 -0.75 4.34 4.15 1blsA1 ALA 305 HB3 -0.13 -0.01 0.09 -0.04 1.41 1.32 1blsA1 PRO 306 HA -0.09 0.09 0.39 -0.51 4.44 4.32 1blsA1 PRO 306 HB2 -0.06 0.07 -0.00 -0.04 2.28 2.25 1blsA1 PRO 306 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 1blsA1 PRO 306 HG2 -0.06 0.02 -0.01 -0.04 2.03 1.93 1blsA1 PRO 306 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.97 1blsA1 PRO 306 HD2 -0.08 0.03 0.21 -0.04 3.68 3.79 1blsA1 PRO 306 HD3 -0.08 0.24 0.21 -0.04 3.65 3.97 1blsA1 PRO 307 HA -0.08 0.18 0.29 -0.51 4.44 4.32 1blsA1 PRO 307 HB2 -0.06 -0.07 -0.09 -0.04 2.28 2.02 1blsA1 PRO 307 HB3 -0.07 0.09 -0.03 -0.04 2.02 1.97 1blsA1 PRO 307 HG2 -0.05 -0.05 0.05 -0.04 2.03 1.94 1blsA1 PRO 307 HG3 -0.04 0.17 0.02 -0.04 2.03 2.14 1blsA1 PRO 307 HD2 -0.05 0.01 0.13 -0.04 3.68 3.73 1blsA1 PRO 307 HD3 -0.06 0.20 0.11 -0.04 3.65 3.86 1blsA1 VAL 308 H -0.09 0.23 0.08 -0.55 8.24 7.91 1blsA1 VAL 308 HA -0.06 0.08 0.78 -0.75 4.13 4.18 1blsA1 VAL 308 HB -0.09 0.01 0.01 -0.04 2.12 2.01 1blsA1 VAL 308 HG13 -0.04 -0.05 -0.07 -0.04 0.97 0.76 1blsA1 VAL 308 HG23 -0.13 0.04 -0.09 -0.04 0.95 0.73 1blsA1 LYS 309 H -0.03 0.19 0.10 -0.55 8.42 8.12 1blsA1 LYS 309 HA -0.04 0.13 0.35 -0.75 4.32 4.00 1blsA1 LYS 309 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1blsA1 LYS 309 HB3 -0.00 -0.03 -0.07 -0.04 1.79 1.65 1blsA1 LYS 309 HG2 -0.03 0.00 0.00 -0.04 1.46 1.40 1blsA1 LYS 309 HG3 -0.04 0.04 -0.09 -0.04 1.46 1.34 1blsA1 LYS 309 HD2 -0.05 0.00 -0.11 -0.04 1.69 1.50 1blsA1 LYS 309 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.61 1blsA1 LYS 309 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1blsA1 LYS 309 HE3 -0.05 0.05 -0.02 -0.04 2.99 2.93 1blsA1 ALA 310 H 0.02 0.08 -0.17 -0.55 8.40 7.78 1blsA1 ALA 310 HA 0.14 0.04 0.64 -0.75 4.34 4.41 1blsA1 ALA 310 HB3 0.10 0.06 0.18 -0.04 1.41 1.71 1blsA1 SER 311 H 0.02 0.46 0.11 -0.55 8.46 8.51 1blsA1 SER 311 HA 0.18 0.10 0.95 -0.75 4.49 4.97 1blsA1 SER 311 HB2 -0.09 -0.01 -0.10 -0.04 3.95 3.72 1blsA1 SER 311 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 1blsA1 TRP 312 H 0.25 0.80 0.23 -0.55 7.97 8.70 1blsA1 TRP 312 HA -0.22 0.18 0.83 -0.75 4.62 4.66 1blsA1 TRP 312 HB2 0.15 -0.05 -0.04 -0.04 3.23 3.25 1blsA1 TRP 312 HB3 0.05 -0.02 0.11 -0.04 3.23 3.33 1blsA1 TRP 312 HD1 -0.52 -0.01 -0.19 -0.04 7.22 6.45 1blsA1 TRP 312 HE1 -0.10 -0.03 -0.16 -0.04 10.20 9.88 1blsA1 TRP 312 HE3 -0.30 0.00 -0.08 -0.04 7.59 7.17 1blsA1 TRP 312 HZ2 0.38 -0.02 -0.13 -0.04 7.44 7.62 1blsA1 TRP 312 HZ3 -0.28 0.03 -0.11 -0.04 7.13 6.73 1blsA1 TRP 312 HH2 0.16 -0.03 -0.22 -0.04 7.19 7.05 1blsA1 VAL 313 H -0.74 0.76 0.32 -0.55 8.24 8.03 1blsA1 VAL 313 HA -0.18 0.28 1.02 -0.75 4.13 4.50 1blsA1 VAL 313 HB -2.15 -0.08 0.11 -0.04 2.12 -0.03 1blsA1 VAL 313 HG13 -0.62 0.01 -0.05 -0.04 0.97 0.27 1blsA1 VAL 313 HG23 -0.54 0.03 -0.07 -0.04 0.95 0.33 1blsA1 HIS 314 H 0.36 0.75 0.44 -0.55 8.41 9.42 1blsA1 HIS 314 HA 0.03 0.16 0.73 -0.75 4.63 4.79 1blsA1 HIS 314 HB2 -0.02 0.06 0.23 -0.04 3.26 3.50 1blsA1 HIS 314 HB3 -0.20 -0.05 -0.27 -0.04 3.20 2.64 1blsA1 HIS 314 HD2 0.31 0.16 0.02 -0.04 6.97 7.41 1blsA1 HIS 314 HE1 0.28 0.00 -0.11 -0.04 7.75 7.87 1blsA1 LYS 315 H 0.01 0.50 0.32 -0.55 8.42 8.69 1blsA1 LYS 315 HA 0.01 0.06 0.57 -0.75 4.32 4.21 1blsA1 LYS 315 HB2 0.04 0.11 -0.14 -0.04 1.87 1.83 1blsA1 LYS 315 HB3 -0.00 -0.10 -0.02 -0.04 1.79 1.62 1blsA1 LYS 315 HG2 -0.10 -0.08 -0.07 -0.04 1.46 1.17 1blsA1 LYS 315 HG3 0.03 0.08 -0.24 -0.04 1.46 1.29 1blsA1 LYS 315 HD2 0.06 -0.12 0.23 -0.04 1.69 1.81 1blsA1 LYS 315 HD3 0.08 0.25 0.14 -0.04 1.68 2.12 1blsA1 LYS 315 HE2 0.27 0.02 0.09 -0.04 2.99 3.33 1blsA1 LYS 315 HE3 0.15 0.06 0.05 -0.04 2.99 3.21 1blsA1 THR 316 H 0.03 0.20 0.20 -0.55 8.28 8.16 1blsA1 THR 316 HA 0.28 0.21 0.98 -0.75 4.39 5.11 1blsA1 THR 316 HB 0.02 0.03 0.16 -0.04 4.32 4.49 1blsA1 THR 316 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 1blsA1 GLY 317 H 0.09 0.65 0.35 -0.55 8.43 8.98 1blsA1 GLY 317 HA2 0.08 -0.01 0.77 -0.51 4.01 4.34 1blsA1 GLY 317 HA3 0.10 0.07 0.38 -0.51 4.01 4.04 1blsA1 SER 318 H 0.07 0.10 0.34 -0.55 8.46 8.43 1blsA1 SER 318 HA 0.11 0.24 0.81 -0.75 4.49 4.90 1blsA1 SER 318 HB2 0.03 -0.07 0.02 -0.04 3.95 3.88 1blsA1 SER 318 HB3 0.06 0.22 0.19 -0.04 3.93 4.36 1blsA1 THR 319 H 0.15 0.63 0.30 -0.55 8.28 8.81 1blsA1 THR 319 HA 0.02 0.18 0.74 -0.75 4.39 4.58 1blsA1 THR 319 HB 0.10 -0.11 0.19 -0.04 4.32 4.46 1blsA1 THR 319 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 1blsA1 GLY 320 H 0.07 0.12 0.10 -0.55 8.43 8.18 1blsA1 GLY 320 HA2 0.05 0.11 0.39 -0.51 4.01 4.06 1blsA1 GLY 320 HA3 0.07 0.03 0.27 -0.51 4.01 3.86 1blsA1 GLY 321 H 0.24 -0.06 -0.33 -0.55 8.43 7.73 1blsA1 GLY 321 HA2 0.07 0.36 0.72 -0.51 4.01 4.64 1blsA1 GLY 321 HA3 0.04 -0.05 0.08 -0.51 4.01 3.58 1blsA1 PHE 322 H 0.33 0.03 -0.13 -0.55 8.34 8.02 1blsA1 PHE 322 HA 0.19 0.24 0.82 -0.75 4.62 5.13 1blsA1 PHE 322 HB2 0.14 -0.17 0.01 -0.04 3.15 3.09 1blsA1 PHE 322 HB3 0.20 0.21 0.11 -0.04 3.06 3.54 1blsA1 PHE 322 HD2 0.29 -0.05 -0.10 -0.04 7.28 7.39 1blsA1 PHE 322 HE2 0.02 0.07 0.01 -0.04 7.38 7.44 1blsA1 PHE 322 HZ -0.00 0.22 -0.35 -0.04 7.32 7.15 1blsA1 GLY 323 H 0.30 0.56 0.19 -0.55 8.43 8.93 1blsA1 GLY 323 HA2 0.08 0.12 0.96 -0.51 4.01 4.67 1blsA1 GLY 323 HA3 0.02 0.02 0.47 -0.51 4.01 4.00 1blsA1 SER 324 H 0.10 0.78 0.47 -0.55 8.46 9.26 1blsA1 SER 324 HA 0.13 0.32 1.18 -0.75 4.49 5.36 1blsA1 SER 324 HB2 0.12 0.03 0.07 -0.04 3.95 4.13 1blsA1 SER 324 HB3 0.11 -0.02 0.12 -0.04 3.93 4.11 1blsA1 TYR 325 H 0.18 0.55 0.41 -0.55 8.29 8.88 1blsA1 TYR 325 HA 0.08 0.22 0.84 -0.75 4.56 4.94 1blsA1 TYR 325 HB2 0.05 0.02 -0.13 -0.04 3.06 2.95 1blsA1 TYR 325 HB3 0.10 -0.03 -0.01 -0.04 2.98 3.00 1blsA1 TYR 325 HD2 0.11 0.02 -0.14 -0.04 7.15 7.09 1blsA1 TYR 325 HE2 0.20 -0.04 -0.16 -0.04 6.85 6.81 1blsA1 VAL 326 H -0.43 0.51 0.34 -0.55 8.24 8.12 1blsA1 VAL 326 HA -0.09 0.29 0.95 -0.75 4.13 4.53 1blsA1 VAL 326 HB 0.19 0.06 0.09 -0.04 2.12 2.43 1blsA1 VAL 326 HG13 0.16 -0.03 -0.14 -0.04 0.97 0.91 1blsA1 VAL 326 HG23 0.27 0.03 -0.00 -0.04 0.95 1.21 1blsA1 ALA 327 H -0.15 0.56 0.37 -0.55 8.40 8.64 1blsA1 ALA 327 HA -0.41 0.37 0.89 -0.75 4.34 4.44 1blsA1 ALA 327 HB3 -0.71 -0.01 -0.05 -0.04 1.41 0.60 1blsA1 PHE 328 H -0.86 0.72 0.42 -0.55 8.34 8.06 1blsA1 PHE 328 HA -0.44 0.14 0.78 -0.75 4.62 4.35 1blsA1 PHE 328 HB2 -0.31 0.10 0.09 -0.04 3.15 2.99 1blsA1 PHE 328 HB3 -0.29 -0.06 0.01 -0.04 3.06 2.67 1blsA1 PHE 328 HD2 -0.34 -0.06 -0.24 -0.04 7.28 6.61 1blsA1 PHE 328 HE2 -1.01 0.05 -0.18 -0.04 7.38 6.20 1blsA1 PHE 328 HZ -1.25 0.05 -0.17 -0.04 7.32 5.91 1blsA1 ILE 329 H -0.19 0.67 0.26 -0.55 8.25 8.44 1blsA1 ILE 329 HA -0.32 0.47 1.06 -0.75 4.18 4.64 1blsA1 ILE 329 HB -0.40 -0.11 0.25 -0.04 1.89 1.59 1blsA1 ILE 329 HG12 -0.52 0.10 0.00 -0.04 1.49 1.02 1blsA1 ILE 329 HG13 -0.62 -0.09 -0.30 -0.04 1.21 0.17 1blsA1 ILE 329 HG23 -0.59 0.01 0.10 -0.04 0.93 0.41 1blsA1 ILE 329 HD13 -1.16 -0.01 -0.05 -0.04 0.88 -0.38 1blsA1 PRO 330 HA -0.04 0.05 0.53 -0.51 4.44 4.48 1blsA1 PRO 330 HB2 -0.05 -0.01 0.20 -0.04 2.28 2.38 1blsA1 PRO 330 HB3 -0.04 0.23 0.21 -0.04 2.02 2.38 1blsA1 PRO 330 HG2 -0.09 0.09 0.09 -0.04 2.03 2.07 1blsA1 PRO 330 HG3 0.15 0.02 0.06 -0.04 2.03 2.22 1blsA1 PRO 330 HD2 -0.14 0.20 0.38 -0.04 3.68 4.07 1blsA1 PRO 330 HD3 -0.30 0.16 0.02 -0.04 3.65 3.48 1blsA1 GLU 331 H -0.06 0.41 0.01 -0.55 8.60 8.41 1blsA1 GLU 331 HA -0.02 0.04 0.36 -0.75 4.29 3.92 1blsA1 GLU 331 HB2 0.04 -0.01 -0.27 -0.04 2.09 1.80 1blsA1 GLU 331 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 1blsA1 GLU 331 HG2 0.06 0.01 -0.21 -0.04 2.34 2.17 1blsA1 GLU 331 HG3 0.03 -0.01 -0.00 -0.04 2.34 2.32 1blsA1 LYS 332 H -0.10 0.16 -0.19 -0.55 8.42 7.74 1blsA1 LYS 332 HA -0.02 0.15 0.70 -0.75 4.32 4.39 1blsA1 LYS 332 HB2 -0.16 0.03 0.10 -0.04 1.87 1.80 1blsA1 LYS 332 HB3 -0.04 -0.00 0.15 -0.04 1.79 1.85 1blsA1 LYS 332 HG2 -0.01 -0.09 -0.07 -0.04 1.46 1.25 1blsA1 LYS 332 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 1blsA1 LYS 332 HD2 0.08 -0.02 0.01 -0.04 1.69 1.73 1blsA1 LYS 332 HD3 0.04 0.08 -0.02 -0.04 1.68 1.73 1blsA1 LYS 332 HE2 0.11 0.00 -0.05 -0.04 2.99 3.01 1blsA1 LYS 332 HE3 0.17 -0.02 -0.10 -0.04 2.99 3.00 1blsA1 GLN 333 H -0.07 0.33 -0.28 -0.55 8.47 7.90 1blsA1 GLN 333 HA -0.08 0.08 0.28 -0.75 4.36 3.88 1blsA1 GLN 333 HB2 -0.08 0.09 -0.05 -0.04 2.15 2.07 1blsA1 GLN 333 HB3 -0.08 -0.18 0.20 -0.04 2.02 1.92 1blsA1 GLN 333 HG2 -0.08 0.04 0.02 -0.04 2.40 2.34 1blsA1 GLN 333 HG3 -0.06 0.15 -0.15 -0.04 2.39 2.28 1blsA1 GLN 333 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.81 1blsA1 GLN 333 HE22 -0.08 -0.06 -0.01 -0.04 7.69 7.50 1blsA1 ILE 334 H -0.10 0.22 -0.13 -0.55 8.25 7.69 1blsA1 ILE 334 HA -0.01 0.33 0.97 -0.75 4.18 4.71 1blsA1 ILE 334 HB -0.02 0.05 0.11 -0.04 1.89 1.98 1blsA1 ILE 334 HG12 -0.12 -0.06 -0.07 -0.04 1.49 1.21 1blsA1 ILE 334 HG13 -0.20 -0.13 -0.00 -0.04 1.21 0.84 1blsA1 ILE 334 HG23 0.14 0.07 0.02 -0.04 0.93 1.12 1blsA1 ILE 334 HD13 -0.13 -0.01 0.00 -0.04 0.88 0.71 1blsA1 GLY 335 H -0.03 0.58 0.41 -0.55 8.43 8.85 1blsA1 GLY 335 HA2 -0.11 0.20 0.87 -0.51 4.01 4.46 1blsA1 GLY 335 HA3 -0.06 -0.02 0.37 -0.51 4.01 3.78 1blsA1 ILE 336 H -0.05 0.66 0.45 -0.55 8.25 8.76 1blsA1 ILE 336 HA 0.04 0.29 0.92 -0.75 4.18 4.68 1blsA1 ILE 336 HB 0.01 0.05 -0.08 -0.04 1.89 1.83 1blsA1 ILE 336 HG12 0.11 -0.04 -0.17 -0.04 1.49 1.35 1blsA1 ILE 336 HG13 0.09 0.14 0.17 -0.04 1.21 1.57 1blsA1 ILE 336 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1blsA1 ILE 336 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.86 1blsA1 VAL 337 H 0.10 0.62 0.40 -0.55 8.24 8.81 1blsA1 VAL 337 HA 0.08 0.24 0.99 -0.75 4.13 4.69 1blsA1 VAL 337 HB 0.12 -0.07 0.14 -0.04 2.12 2.27 1blsA1 VAL 337 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 1blsA1 VAL 337 HG23 0.11 -0.01 -0.25 -0.04 0.95 0.76 1blsA1 MET 338 H 0.12 0.70 0.32 -0.55 8.47 9.07 1blsA1 MET 338 HA 0.12 0.21 1.01 -0.75 4.52 5.10 1blsA1 MET 338 HB2 0.24 -0.02 0.16 -0.04 2.15 2.48 1blsA1 MET 338 HB3 0.20 0.02 -0.01 -0.04 2.03 2.20 1blsA1 MET 338 HG2 0.16 0.01 -0.05 -0.04 2.63 2.71 1blsA1 MET 338 HG3 0.17 -0.04 -0.42 -0.04 2.56 2.23 1blsA1 MET 338 HE3 0.23 -0.00 -0.04 -0.04 2.10 2.25 1blsA1 LEU 339 H -0.04 0.70 0.32 -0.55 8.37 8.80 1blsA1 LEU 339 HA -0.06 0.11 0.93 -0.75 4.35 4.58 1blsA1 LEU 339 HB2 -0.96 -0.06 0.14 -0.04 1.64 0.72 1blsA1 LEU 339 HB3 -0.59 0.02 -0.01 -0.04 1.64 1.02 1blsA1 LEU 339 HG -0.07 0.03 -0.17 -0.04 1.64 1.39 1blsA1 LEU 339 HD13 -0.01 -0.01 -0.24 -0.04 0.93 0.62 1blsA1 LEU 339 HD23 0.04 0.03 -0.26 -0.04 0.89 0.66 1blsA1 ALA 340 H 0.14 0.45 0.33 -0.55 8.40 8.77 1blsA1 ALA 340 HA 0.27 0.26 1.07 -0.75 4.34 5.19 1blsA1 ALA 340 HB3 0.32 0.05 0.16 -0.04 1.41 1.89 1blsA1 ASN 341 H 0.31 0.40 0.30 -0.55 8.53 8.99 1blsA1 ASN 341 HA -0.31 0.08 0.99 -0.75 4.76 4.77 1blsA1 ASN 341 HB2 -0.36 0.17 0.39 -0.04 2.88 3.03 1blsA1 ASN 341 HB3 0.06 -0.09 0.07 -0.04 2.79 2.80 1blsA1 ASN 341 HD21 0.27 0.08 0.11 -0.04 7.03 7.44 1blsA1 ASN 341 HD22 0.16 0.33 0.28 -0.04 7.74 8.47 1blsA1 THR 342 H 0.18 0.20 -0.28 -0.55 8.28 7.83 1blsA1 THR 342 HA 0.08 0.30 0.68 -0.75 4.39 4.71 1blsA1 THR 342 HB 0.12 -0.03 0.06 -0.04 4.32 4.44 1blsA1 THR 342 HG23 0.14 0.02 -0.17 -0.04 1.22 1.17 1blsA1 SER 343 H 0.11 0.30 -0.03 -0.55 8.46 8.30 1blsA1 SER 343 HA 0.08 0.04 0.46 -0.75 4.49 4.33 1blsA1 SER 343 HB2 0.10 -0.02 -0.12 -0.04 3.95 3.87 1blsA1 SER 343 HB3 0.07 -0.01 0.14 -0.04 3.93 4.10 1blsA1 TYR 344 H -0.04 0.20 0.11 -0.55 8.29 8.01 1blsA1 TYR 344 HA 0.03 0.18 0.73 -0.75 4.56 4.74 1blsA1 TYR 344 HB2 0.02 -0.01 0.07 -0.04 3.06 3.09 1blsA1 TYR 344 HB3 0.03 0.10 -0.12 -0.04 2.98 2.95 1blsA1 TYR 344 HD2 0.04 0.08 -0.11 -0.04 7.15 7.11 1blsA1 TYR 344 HE2 0.05 -0.02 -0.17 -0.04 6.85 6.67 1blsA1 PRO 345 HA -0.03 0.00 0.43 -0.51 4.44 4.33 1blsA1 PRO 345 HB2 0.05 -0.09 0.03 -0.04 2.28 2.23 1blsA1 PRO 345 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1blsA1 PRO 345 HG2 0.06 0.06 0.08 -0.04 2.03 2.19 1blsA1 PRO 345 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1blsA1 PRO 345 HD2 0.20 0.11 0.16 -0.04 3.68 4.12 1blsA1 PRO 345 HD3 0.13 0.25 0.22 -0.04 3.65 4.21 1blsA1 ASN 346 H -0.07 0.12 0.18 -0.55 8.53 8.22 1blsA1 ASN 346 HA -0.17 0.10 0.42 -0.75 4.76 4.35 1blsA1 ASN 346 HB2 -0.07 -0.06 0.16 -0.04 2.88 2.86 1blsA1 ASN 346 HB3 -0.10 0.03 -0.06 -0.04 2.79 2.63 1blsA1 ASN 346 HD21 -0.09 -0.06 0.03 -0.04 7.03 6.87 1blsA1 ASN 346 HD22 -0.09 0.44 0.14 -0.04 7.74 8.19 1blsA1 PRO 347 HA -0.07 0.10 0.40 -0.51 4.44 4.37 1blsA1 PRO 347 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.19 1blsA1 PRO 347 HB3 -0.03 0.07 0.00 -0.04 2.02 2.02 1blsA1 PRO 347 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 1blsA1 PRO 347 HG3 -0.04 0.12 0.01 -0.04 2.03 2.08 1blsA1 PRO 347 HD2 -0.03 -0.00 -0.06 -0.04 3.68 3.55 1blsA1 PRO 347 HD3 -0.05 0.15 0.06 -0.04 3.65 3.77 1blsA1 ALA 348 H 0.02 0.24 -0.46 -0.55 8.40 7.65 1blsA1 ALA 348 HA 0.04 0.03 0.42 -0.75 4.34 4.07 1blsA1 ALA 348 HB3 0.17 0.06 -0.01 -0.04 1.41 1.58 1blsA1 ARG 349 H -0.05 0.46 -0.19 -0.55 8.46 8.13 1blsA1 ARG 349 HA 0.20 0.07 0.40 -0.75 4.34 4.26 1blsA1 ARG 349 HB2 -0.34 0.02 -0.02 -0.04 1.90 1.52 1blsA1 ARG 349 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.71 1blsA1 ARG 349 HG2 -0.64 -0.03 -0.10 -0.04 1.67 0.85 1blsA1 ARG 349 HG3 -0.28 0.11 0.12 -0.04 1.67 1.58 1blsA1 ARG 349 HD2 -0.17 -0.01 -0.05 -0.04 3.22 2.94 1blsA1 ARG 349 HD3 -0.27 -0.02 -0.21 -0.04 3.22 2.68 1blsA1 VAL 350 H -0.20 0.43 -0.12 -0.55 8.24 7.80 1blsA1 VAL 350 HA -0.15 0.05 0.35 -0.75 4.13 3.62 1blsA1 VAL 350 HB -0.11 0.08 0.04 -0.04 2.12 2.09 1blsA1 VAL 350 HG13 0.07 0.01 -0.32 -0.04 0.97 0.68 1blsA1 VAL 350 HG23 -0.41 0.05 -0.08 -0.04 0.95 0.47 1blsA1 GLU 351 H -0.05 0.48 -0.21 -0.55 8.60 8.29 1blsA1 GLU 351 HA -0.18 -0.01 0.38 -0.75 4.29 3.72 1blsA1 GLU 351 HB2 -0.06 0.13 0.10 -0.04 2.09 2.23 1blsA1 GLU 351 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 1blsA1 GLU 351 HG2 -0.11 0.00 -0.13 -0.04 2.34 2.06 1blsA1 GLU 351 HG3 -0.11 -0.07 -0.01 -0.04 2.34 2.11 1blsA1 ALA 352 H 0.03 0.41 -0.32 -0.55 8.40 7.98 1blsA1 ALA 352 HA 0.09 0.03 0.38 -0.75 4.34 4.09 1blsA1 ALA 352 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 1blsA1 ALA 353 H 0.18 0.46 -0.26 -0.55 8.40 8.24 1blsA1 ALA 353 HA 0.19 0.03 0.39 -0.75 4.34 4.21 1blsA1 ALA 353 HB3 0.44 0.02 -0.03 -0.04 1.41 1.81 1blsA1 TYR 354 H 0.32 0.53 -0.23 -0.55 8.29 8.35 1blsA1 TYR 354 HA 0.47 0.04 0.33 -0.75 4.56 4.65 1blsA1 TYR 354 HB2 0.03 0.10 0.08 -0.04 3.06 3.23 1blsA1 TYR 354 HB3 -0.15 0.07 0.09 -0.04 2.98 2.95 1blsA1 TYR 354 HD2 -0.23 0.05 -0.18 -0.04 7.15 6.74 1blsA1 TYR 354 HE2 0.09 0.05 -0.05 -0.04 6.85 6.90 1blsA1 HIS 355 H 0.08 0.48 -0.24 -0.55 8.41 8.18 1blsA1 HIS 355 HA 0.18 -0.00 0.36 -0.75 4.63 4.42 1blsA1 HIS 355 HB2 0.10 0.12 0.10 -0.04 3.26 3.54 1blsA1 HIS 355 HB3 0.08 -0.03 -0.02 -0.04 3.20 3.19 1blsA1 HIS 355 HD2 0.07 -0.01 -0.07 -0.04 6.97 6.91 1blsA1 HIS 355 HE1 0.05 -0.09 -0.02 -0.04 7.75 7.65 1blsA1 ILE 356 H 0.15 0.42 -0.23 -0.55 8.25 8.03 1blsA1 ILE 356 HA 0.04 0.04 0.42 -0.75 4.18 3.93 1blsA1 ILE 356 HB -0.00 -0.06 -0.04 -0.04 1.89 1.75 1blsA1 ILE 356 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.40 1blsA1 ILE 356 HG13 0.03 0.10 -0.17 -0.04 1.21 1.13 1blsA1 ILE 356 HG23 0.07 0.06 0.04 -0.04 0.93 1.06 1blsA1 ILE 356 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1blsA1 LEU 357 H 0.06 0.50 -0.20 -0.55 8.37 8.18 1blsA1 LEU 357 HA -0.04 0.10 0.27 -0.75 4.35 3.93 1blsA1 LEU 357 HB2 0.03 0.09 0.05 -0.04 1.64 1.78 1blsA1 LEU 357 HB3 -0.11 -0.07 -0.05 -0.04 1.64 1.37 1blsA1 LEU 357 HG 0.01 0.10 -0.05 -0.04 1.64 1.65 1blsA1 LEU 357 HD13 -0.29 -0.02 -0.23 -0.04 0.93 0.35 1blsA1 LEU 357 HD23 -0.07 0.00 -0.18 -0.04 0.89 0.61 1blsA1 GLU 358 H 0.01 0.32 -0.57 -0.55 8.60 7.81 1blsA1 GLU 358 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 1blsA1 GLU 358 HB2 0.11 -0.12 0.09 -0.04 2.09 2.13 1blsA1 GLU 358 HB3 -0.00 0.06 0.08 -0.04 1.99 2.08 1blsA1 GLU 358 HG2 0.23 -0.18 0.03 -0.04 2.34 2.38 1blsA1 GLU 358 HG3 0.15 0.89 0.30 -0.04 2.34 3.64 1blsA1 ALA 359 H 0.01 0.46 -0.51 -0.55 8.40 7.82 1blsA1 ALA 359 HA 0.01 -0.02 0.48 -0.75 4.34 4.06 1blsA1 ALA 359 HB3 -0.03 0.03 0.14 -0.04 1.41 1.50 1blsA1 LEU 360 H 0.03 0.18 -1.98 -0.55 8.37 6.06 1blsA1 LEU 360 HA 0.02 0.25 0.13 -0.75 4.35 3.99 1blsA1 LEU 360 HB2 0.07 -0.05 -0.07 -0.04 1.64 1.55 1blsA1 LEU 360 HB3 0.08 -0.05 0.04 -0.04 1.64 1.67 1blsA1 LEU 360 HG 0.12 0.13 0.08 -0.04 1.64 1.93 1blsA1 LEU 360 HD13 0.19 -0.04 0.02 -0.04 0.93 1.06 1blsA1 LEU 360 HD23 0.05 0.14 0.06 -0.04 0.89 1.10