============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 8 0.840 62.926 25.402 89.472 -99.200 -91.000 TYR 20 0.840 44.642 31.295 80.634 -99.200 -91.000 PHE 22 1.000 45.230 20.107 74.769 -99.200 -91.000 TRP 29 1.040 51.492 26.696 87.012 -99.200 -91.000 TRP6 29 1.020 53.841 26.892 87.144 -99.200 -91.000 HIS 32 0.900 48.816 19.084 82.642 -99.200 -91.000 TYR 46 0.840 67.549 26.126 90.692 -99.200 -91.000 TYR 54 0.840 78.692 15.841 88.035 -99.200 -91.000 PHE 72 1.000 73.216 26.908 83.205 -99.200 -91.000 HIS 76 0.900 80.282 34.133 79.998 -99.200 -91.000 PHE 100 1.000 71.071 22.179 79.410 -99.200 -91.000 PHE 109 1.000 70.659 36.834 83.893 -99.200 -91.000 PHE 113 1.000 78.064 44.140 82.872 -99.200 -91.000 TYR 117 0.840 80.643 50.919 79.597 -99.200 -91.000 TYR 123 0.840 70.692 57.596 72.465 -99.200 -91.000 TYR 127 0.840 67.917 52.999 78.997 -99.200 -91.000 HIS 128 0.900 76.488 48.705 82.522 -99.200 -91.000 PHE 131 1.000 71.687 43.105 83.256 -99.200 -91.000 TYR 134 0.840 66.309 41.614 86.642 -99.200 -91.000 TYR 137 0.840 64.981 40.017 92.755 -99.200 -91.000 PHE 169 1.000 58.171 42.467 64.097 -99.200 -91.000 HIS 188 0.900 58.187 30.722 67.630 -99.200 -91.000 HIS 196 0.900 62.134 31.322 90.224 -99.200 -91.000 HIS 198 0.900 58.601 35.481 81.181 -99.200 -91.000 TYR 213 0.840 56.778 48.132 66.612 -99.200 -91.000 PHE 217 1.000 59.536 44.462 79.055 -99.200 -91.000 PHE 227 1.000 47.045 36.040 78.236 -99.200 -91.000 TYR 230 0.840 51.415 22.453 75.956 -99.200 -91.000 PHE 253 1.000 65.893 14.569 83.507 -99.200 -91.000 PHE 262 1.000 55.435 40.389 77.674 -99.200 -91.000 PHE 266 1.000 54.085 51.101 85.532 -99.200 -91.000 PHE 273 1.000 67.000 45.645 82.270 -99.200 -91.000 TYR 278 0.840 66.718 55.430 65.783 -99.200 -91.000 PHE 280 1.000 73.642 52.209 71.367 -99.200 -91.000 PHE 288 1.000 69.348 35.877 73.678 -99.200 -91.000 TYR 291 0.840 77.585 36.504 75.249 -99.200 -91.000 HIS 292 0.900 69.912 30.197 72.556 -99.200 -91.000 TYR 296 0.840 71.520 26.766 69.693 -99.200 -91.000 TYR 317 0.840 70.151 -3.512 75.428 -99.200 -91.000 HIS 325 0.900 75.782 -2.102 58.473 -99.200 -91.000 HIS 335 0.900 84.106 13.915 61.302 -99.200 -91.000 TYR 341 0.840 83.739 19.943 73.267 -99.200 -91.000 TYR 352 0.840 85.472 40.131 70.920 -99.200 -91.000 TYR 359 0.840 87.628 38.485 78.394 -99.200 -91.000 PHE 376 1.000 78.117 18.779 60.520 -99.200 -91.000 TYR 378 0.840 67.130 18.627 60.938 -99.200 -91.000 PHE 401 1.000 56.193 -4.945 74.370 -99.200 -91.000 PHE 417 1.000 50.849 -15.420 71.749 -99.200 -91.000 PHE 421 1.000 55.848 -14.330 68.203 -99.200 -91.000 PHE 422 1.000 57.611 -7.110 68.923 -99.200 -91.000 PHE 439 1.000 67.315 8.685 74.332 -99.200 -91.000 TYR 452 0.840 70.098 15.818 68.387 -99.200 -91.000 HIS 458 0.900 63.359 27.399 61.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8vD1 MET 1 HA 0.00 -0.10 0.16 -0.75 4.52 3.83 1u8vD1 MET 1 HB2 0.01 -0.06 0.02 -0.04 2.15 2.07 1u8vD1 MET 1 HB3 -0.00 -0.04 0.04 -0.04 2.03 1.99 1u8vD1 MET 1 HG2 -0.01 -0.03 -0.03 -0.04 2.63 2.53 1u8vD1 MET 1 HG3 -0.01 0.12 -0.13 -0.04 2.56 2.50 1u8vD1 MET 1 HE3 0.02 0.02 -0.59 -0.04 2.10 1.50 1u8vD1 LEU 2 H 0.02 0.11 0.07 -0.55 8.37 8.03 1u8vD1 LEU 2 HA 0.08 0.13 0.75 -0.75 4.35 4.55 1u8vD1 LEU 2 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.59 1u8vD1 LEU 2 HB3 0.09 0.04 -0.02 -0.04 1.64 1.71 1u8vD1 LEU 2 HG 0.02 0.01 -0.33 -0.04 1.64 1.30 1u8vD1 LEU 2 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1u8vD1 LEU 2 HD23 0.03 0.03 -0.09 -0.04 0.89 0.81 1u8vD1 MET 3 H 0.17 0.18 0.08 -0.55 8.47 8.35 1u8vD1 MET 3 HA 0.02 0.08 0.67 -0.75 4.52 4.53 1u8vD1 MET 3 HB2 -0.13 0.04 0.08 -0.04 2.15 2.10 1u8vD1 MET 3 HB3 -0.16 -0.05 -0.01 -0.04 2.03 1.77 1u8vD1 MET 3 HG2 -0.02 -0.04 -0.07 -0.04 2.63 2.47 1u8vD1 MET 3 HG3 0.01 0.14 -0.09 -0.04 2.56 2.58 1u8vD1 MET 3 HE3 -0.01 0.04 0.02 -0.04 2.10 2.10 1u8vD1 THR 4 H 0.00 0.08 0.17 -0.55 8.28 7.98 1u8vD1 THR 4 HA 0.07 0.29 0.68 -0.75 4.39 4.67 1u8vD1 THR 4 HB 0.04 -0.03 0.16 -0.04 4.32 4.45 1u8vD1 THR 4 HG23 0.02 0.06 0.06 -0.04 1.22 1.32 1u8vD1 ALA 5 H 0.08 0.22 0.08 -0.55 8.40 8.23 1u8vD1 ALA 5 HA 0.09 0.13 0.41 -0.75 4.34 4.22 1u8vD1 ALA 5 HB3 0.12 0.03 0.12 -0.04 1.41 1.63 1u8vD1 GLU 6 H 0.03 0.06 -0.20 -0.55 8.60 7.94 1u8vD1 GLU 6 HA -0.00 0.13 0.47 -0.75 4.29 4.14 1u8vD1 GLU 6 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1u8vD1 GLU 6 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 1u8vD1 GLU 6 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1u8vD1 GLU 6 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 1u8vD1 GLN 7 H -0.02 0.01 -0.26 -0.55 8.47 7.67 1u8vD1 GLN 7 HA -0.03 0.07 0.48 -0.75 4.36 4.12 1u8vD1 GLN 7 HB2 -0.04 -0.05 0.20 -0.04 2.15 2.22 1u8vD1 GLN 7 HB3 -0.03 0.10 0.02 -0.04 2.02 2.07 1u8vD1 GLN 7 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 1u8vD1 GLN 7 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.29 1u8vD1 GLN 7 HE21 0.00 0.07 0.02 -0.04 6.97 7.02 1u8vD1 GLN 7 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1u8vD1 TYR 8 H -0.08 0.53 -0.16 -0.55 8.29 8.03 1u8vD1 TYR 8 HA -0.18 0.06 0.41 -0.75 4.56 4.09 1u8vD1 TYR 8 HB2 -1.21 0.02 0.06 -0.04 3.06 1.89 1u8vD1 TYR 8 HB3 -0.36 0.05 0.16 -0.04 2.98 2.79 1u8vD1 TYR 8 HD2 0.06 -0.01 0.03 -0.04 7.15 7.19 1u8vD1 TYR 8 HE2 0.04 0.06 0.02 -0.04 6.85 6.93 1u8vD1 ILE 9 H -0.09 0.44 -0.15 -0.55 8.25 7.90 1u8vD1 ILE 9 HA -0.52 0.02 0.36 -0.75 4.18 3.29 1u8vD1 ILE 9 HB -0.09 0.08 0.17 -0.04 1.89 2.01 1u8vD1 ILE 9 HG12 -0.09 -0.02 0.00 -0.04 1.49 1.34 1u8vD1 ILE 9 HG13 0.03 0.13 0.12 -0.04 1.21 1.45 1u8vD1 ILE 9 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.64 1u8vD1 ILE 9 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 1u8vD1 GLU 10 H -0.10 0.48 -0.15 -0.55 8.60 8.28 1u8vD1 GLU 10 HA -0.11 -0.01 0.46 -0.75 4.29 3.88 1u8vD1 GLU 10 HB2 -0.06 0.04 0.13 -0.04 2.09 2.16 1u8vD1 GLU 10 HB3 -0.05 0.09 0.12 -0.04 1.99 2.11 1u8vD1 GLU 10 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1u8vD1 GLU 10 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.19 1u8vD1 SER 11 H -0.06 0.58 -0.16 -0.55 8.46 8.27 1u8vD1 SER 11 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1u8vD1 SER 11 HB2 0.13 -0.06 0.07 -0.04 3.95 4.05 1u8vD1 SER 11 HB3 0.05 0.03 0.12 -0.04 3.93 4.08 1u8vD1 LEU 12 H -0.17 0.45 -0.27 -0.55 8.37 7.83 1u8vD1 LEU 12 HA 0.03 0.02 0.46 -0.75 4.35 4.10 1u8vD1 LEU 12 HB2 -0.33 0.17 0.12 -0.04 1.64 1.56 1u8vD1 LEU 12 HB3 -0.21 -0.07 0.02 -0.04 1.64 1.34 1u8vD1 LEU 12 HG -0.55 0.18 0.04 -0.04 1.64 1.27 1u8vD1 LEU 12 HD13 -0.21 -0.02 0.00 -0.04 0.93 0.66 1u8vD1 LEU 12 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1u8vD1 ARG 13 H -0.17 0.41 -0.22 -0.55 8.46 7.93 1u8vD1 ARG 13 HA -0.30 -0.01 0.42 -0.75 4.34 3.71 1u8vD1 ARG 13 HB2 -0.11 0.21 0.14 -0.04 1.90 2.10 1u8vD1 ARG 13 HB3 -0.13 -0.07 0.10 -0.04 1.80 1.66 1u8vD1 ARG 13 HG2 -0.29 -0.11 0.03 -0.04 1.67 1.26 1u8vD1 ARG 13 HG3 -0.22 0.18 0.08 -0.04 1.67 1.67 1u8vD1 ARG 13 HD2 -0.11 0.02 0.03 -0.04 3.22 3.11 1u8vD1 ARG 13 HD3 -0.14 -0.06 0.01 -0.04 3.22 2.99 1u8vD1 LYS 14 H -0.02 0.31 -0.54 -0.55 8.42 7.62 1u8vD1 LYS 14 HA 0.01 0.10 0.71 -0.75 4.32 4.38 1u8vD1 LYS 14 HB2 0.01 -0.05 0.03 -0.04 1.87 1.81 1u8vD1 LYS 14 HB3 0.04 0.19 0.10 -0.04 1.79 2.08 1u8vD1 LYS 14 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.40 1u8vD1 LYS 14 HG3 0.03 -0.04 0.10 -0.04 1.46 1.51 1u8vD1 LYS 14 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1u8vD1 LYS 14 HD3 0.05 0.03 -0.00 -0.04 1.68 1.71 1u8vD1 LYS 14 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 1u8vD1 LYS 14 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1u8vD1 LEU 15 H 0.10 0.36 -0.14 -0.55 8.37 8.14 1u8vD1 LEU 15 HA 0.14 0.01 0.60 -0.75 4.35 4.35 1u8vD1 LEU 15 HB2 0.37 0.12 0.13 -0.04 1.64 2.22 1u8vD1 LEU 15 HB3 0.21 -0.15 0.06 -0.04 1.64 1.73 1u8vD1 LEU 15 HG 0.18 0.12 0.15 -0.04 1.64 2.06 1u8vD1 LEU 15 HD13 0.21 -0.01 0.01 -0.04 0.93 1.10 1u8vD1 LEU 15 HD23 0.22 -0.03 0.03 -0.04 0.89 1.07 1u8vD1 ASN 16 H 0.12 0.08 0.13 -0.55 8.53 8.32 1u8vD1 ASN 16 HA 0.13 0.27 0.84 -0.75 4.76 5.24 1u8vD1 ASN 16 HB2 0.08 -0.02 0.14 -0.04 2.88 3.03 1u8vD1 ASN 16 HB3 0.07 -0.02 0.19 -0.04 2.79 2.99 1u8vD1 ASN 16 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.96 1u8vD1 ASN 16 HD22 0.07 0.07 -0.05 -0.04 7.74 7.79 1u8vD1 THR 17 H 0.21 0.05 -0.49 -0.55 8.28 7.50 1u8vD1 THR 17 HA -0.00 0.07 0.38 -0.75 4.39 4.09 1u8vD1 THR 17 HB -0.21 -0.01 -0.03 -0.04 4.32 4.02 1u8vD1 THR 17 HG23 -0.32 0.05 -0.09 -0.04 1.22 0.82 1u8vD1 ARG 18 H -0.06 0.23 0.23 -0.55 8.46 8.30 1u8vD1 ARG 18 HA -0.17 0.13 0.82 -0.75 4.34 4.37 1u8vD1 ARG 18 HB2 0.09 0.09 0.36 -0.04 1.90 2.40 1u8vD1 ARG 18 HB3 -0.02 -0.09 0.07 -0.04 1.80 1.72 1u8vD1 ARG 18 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1u8vD1 ARG 18 HG3 0.02 0.18 0.03 -0.04 1.67 1.86 1u8vD1 ARG 18 HD2 0.05 -0.03 0.01 -0.04 3.22 3.22 1u8vD1 ARG 18 HD3 0.11 0.15 0.03 -0.04 3.22 3.46 1u8vD1 VAL 19 H -0.38 0.30 0.19 -0.55 8.24 7.80 1u8vD1 VAL 19 HA -0.20 0.21 0.98 -0.75 4.13 4.36 1u8vD1 VAL 19 HB -0.29 0.05 0.14 -0.04 2.12 1.99 1u8vD1 VAL 19 HG13 -0.16 -0.03 -0.16 -0.04 0.97 0.57 1u8vD1 VAL 19 HG23 -0.84 0.02 -0.25 -0.04 0.95 -0.16 1u8vD1 TYR 20 H 0.08 0.54 0.40 -0.55 8.29 8.77 1u8vD1 TYR 20 HA 0.00 0.33 1.08 -0.75 4.56 5.22 1u8vD1 TYR 20 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 1u8vD1 TYR 20 HB3 0.00 -0.08 -0.15 -0.04 2.98 2.71 1u8vD1 TYR 20 HD2 0.04 0.06 -0.31 -0.04 7.15 6.89 1u8vD1 TYR 20 HE2 -0.16 0.01 -0.12 -0.04 6.85 6.53 1u8vD1 MET 21 H 0.12 0.72 0.27 -0.55 8.47 9.04 1u8vD1 MET 21 HA 0.00 0.08 0.73 -0.75 4.52 4.58 1u8vD1 MET 21 HB2 -0.09 0.04 -0.28 -0.04 2.15 1.77 1u8vD1 MET 21 HB3 -0.02 0.04 -0.03 -0.04 2.03 1.99 1u8vD1 MET 21 HG2 -0.13 0.00 -0.18 -0.04 2.63 2.28 1u8vD1 MET 21 HG3 -0.37 0.01 -0.03 -0.04 2.56 2.14 1u8vD1 MET 21 HE3 -0.58 -0.00 -0.14 -0.04 2.10 1.34 1u8vD1 PHE 22 H -0.29 0.20 0.13 -0.55 8.34 7.82 1u8vD1 PHE 22 HA 0.06 0.05 0.32 -0.75 4.62 4.29 1u8vD1 PHE 22 HB2 0.04 0.17 0.04 -0.04 3.15 3.35 1u8vD1 PHE 22 HB3 0.04 0.03 0.23 -0.04 3.06 3.32 1u8vD1 PHE 22 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 1u8vD1 PHE 22 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 1u8vD1 PHE 22 HZ 0.10 -0.04 -0.02 -0.04 7.32 7.32 1u8vD1 GLY 23 H 0.08 0.02 -0.34 -0.55 8.43 7.65 1u8vD1 GLY 23 HA2 0.04 -0.00 0.22 -0.51 4.01 3.76 1u8vD1 GLY 23 HA3 0.08 0.16 0.45 -0.51 4.01 4.18 1u8vD1 GLU 24 H 0.15 0.31 -0.36 -0.55 8.60 8.15 1u8vD1 GLU 24 HA 0.12 0.19 0.95 -0.75 4.29 4.80 1u8vD1 GLU 24 HB2 0.12 0.06 -0.00 -0.04 2.09 2.23 1u8vD1 GLU 24 HB3 0.09 0.08 -0.03 -0.04 1.99 2.10 1u8vD1 GLU 24 HG2 0.10 0.07 -0.19 -0.04 2.34 2.28 1u8vD1 GLU 24 HG3 0.08 -0.02 -0.04 -0.04 2.34 2.31 1u8vD1 LYS 25 H 0.14 0.15 0.16 -0.55 8.42 8.32 1u8vD1 LYS 25 HA -0.15 0.19 0.86 -0.75 4.32 4.46 1u8vD1 LYS 25 HB2 0.15 -0.01 0.08 -0.04 1.87 2.04 1u8vD1 LYS 25 HB3 0.03 -0.04 0.10 -0.04 1.79 1.84 1u8vD1 LYS 25 HG2 -0.11 0.01 -0.27 -0.04 1.46 1.06 1u8vD1 LYS 25 HG3 -0.53 0.02 0.02 -0.04 1.46 0.92 1u8vD1 LYS 25 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1u8vD1 LYS 25 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.54 1u8vD1 LYS 25 HE2 -0.18 -0.05 0.02 -0.04 2.99 2.74 1u8vD1 LYS 25 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1u8vD1 ILE 26 H -0.12 0.72 0.33 -0.55 8.25 8.64 1u8vD1 ILE 26 HA 0.07 0.08 0.88 -0.75 4.18 4.46 1u8vD1 ILE 26 HB 0.04 0.03 0.08 -0.04 1.89 2.00 1u8vD1 ILE 26 HG12 -0.03 0.05 -0.11 -0.04 1.49 1.37 1u8vD1 ILE 26 HG13 -0.14 -0.06 -0.13 -0.04 1.21 0.84 1u8vD1 ILE 26 HG23 0.15 -0.03 -0.30 -0.04 0.93 0.71 1u8vD1 ILE 26 HD13 0.08 0.03 -0.28 -0.04 0.88 0.67 1u8vD1 GLU 27 H 0.07 0.17 0.07 -0.55 8.60 8.36 1u8vD1 GLU 27 HA 0.12 0.19 0.50 -0.75 4.29 4.34 1u8vD1 GLU 27 HB2 0.03 -0.08 0.14 -0.04 2.09 2.14 1u8vD1 GLU 27 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 1u8vD1 GLU 27 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 1u8vD1 GLU 27 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 1u8vD1 ASN 28 H 0.05 0.09 -0.07 -0.55 8.53 8.06 1u8vD1 ASN 28 HA -0.18 0.30 0.90 -0.75 4.76 5.02 1u8vD1 ASN 28 HB2 -0.05 0.06 0.03 -0.04 2.88 2.88 1u8vD1 ASN 28 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.88 1u8vD1 ASN 28 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.93 1u8vD1 ASN 28 HD22 -0.05 0.02 0.01 -0.04 7.74 7.67 1u8vD1 TRP 29 H -0.14 0.54 -0.33 -0.55 7.97 7.49 1u8vD1 TRP 29 HA 0.04 -0.01 0.45 -0.75 4.62 4.35 1u8vD1 TRP 29 HB2 -0.03 -0.06 -0.03 -0.04 3.23 3.07 1u8vD1 TRP 29 HB3 -0.05 0.04 -0.04 -0.04 3.23 3.14 1u8vD1 TRP 29 HD1 -0.04 0.30 0.08 -0.04 7.22 7.51 1u8vD1 TRP 29 HE1 -0.02 0.17 0.04 -0.04 10.20 10.34 1u8vD1 TRP 29 HE3 -0.00 -0.13 -0.38 -0.04 7.59 7.04 1u8vD1 TRP 29 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.44 1u8vD1 TRP 29 HZ3 -0.02 -0.09 -0.18 -0.04 7.13 6.80 1u8vD1 TRP 29 HH2 -0.05 0.00 0.02 -0.04 7.19 7.12 1u8vD1 VAL 30 H -0.81 0.15 -0.25 -0.55 8.24 6.79 1u8vD1 VAL 30 HA -0.27 0.10 0.24 -0.75 4.13 3.44 1u8vD1 VAL 30 HB -0.47 -0.04 -0.00 -0.04 2.12 1.57 1u8vD1 VAL 30 HG13 -0.26 0.02 -0.10 -0.04 0.97 0.58 1u8vD1 VAL 30 HG23 -1.23 0.02 -0.10 -0.04 0.95 -0.41 1u8vD1 ASP 31 H -0.11 0.13 -0.45 -0.55 8.40 7.42 1u8vD1 ASP 31 HA -0.03 0.20 0.74 -0.75 4.63 4.78 1u8vD1 ASP 31 HB2 -0.06 0.01 -0.01 -0.04 2.71 2.61 1u8vD1 ASP 31 HB3 -0.05 -0.01 0.09 -0.04 2.70 2.69 1u8vD1 HIS 32 H 0.15 0.25 -0.29 -0.55 8.41 7.97 1u8vD1 HIS 32 HA 0.01 0.14 0.46 -0.75 4.63 4.48 1u8vD1 HIS 32 HB2 0.07 0.10 0.11 -0.04 3.26 3.50 1u8vD1 HIS 32 HB3 0.08 -0.04 0.11 -0.04 3.20 3.31 1u8vD1 HIS 32 HD2 0.03 0.01 -0.05 -0.04 6.97 6.92 1u8vD1 HIS 32 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.63 1u8vD1 PRO 33 HA 0.02 0.12 0.30 -0.51 4.44 4.37 1u8vD1 PRO 33 HB2 -0.05 -0.10 -0.17 -0.04 2.28 1.92 1u8vD1 PRO 33 HB3 -0.03 0.27 0.05 -0.04 2.02 2.27 1u8vD1 PRO 33 HG2 -0.19 0.02 0.08 -0.04 2.03 1.90 1u8vD1 PRO 33 HG3 -0.11 0.09 0.12 -0.04 2.03 2.09 1u8vD1 PRO 33 HD2 -0.99 0.01 0.17 -0.04 3.68 2.83 1u8vD1 PRO 33 HD3 -0.30 0.21 0.27 -0.04 3.65 3.80 1u8vD1 MET 34 H 0.59 0.06 -0.35 -0.55 8.47 8.23 1u8vD1 MET 34 HA 0.13 0.18 0.54 -0.75 4.52 4.61 1u8vD1 MET 34 HB2 0.10 -0.02 -0.05 -0.04 2.15 2.14 1u8vD1 MET 34 HB3 -0.04 -0.02 0.01 -0.04 2.03 1.95 1u8vD1 MET 34 HG2 0.13 0.10 -0.09 -0.04 2.63 2.73 1u8vD1 MET 34 HG3 0.15 -0.01 -0.18 -0.04 2.56 2.47 1u8vD1 MET 34 HE3 0.19 -0.02 -0.09 -0.04 2.10 2.14 1u8vD1 ILE 35 H 0.22 0.39 -0.33 -0.55 8.25 7.98 1u8vD1 ILE 35 HA 0.15 0.11 0.89 -0.75 4.18 4.59 1u8vD1 ILE 35 HB 0.20 0.16 0.04 -0.04 1.89 2.25 1u8vD1 ILE 35 HG12 0.06 -0.03 -0.14 -0.04 1.49 1.34 1u8vD1 ILE 35 HG13 -0.09 -0.12 -0.41 -0.04 1.21 0.55 1u8vD1 ILE 35 HG23 0.28 -0.02 -0.20 -0.04 0.93 0.95 1u8vD1 ILE 35 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1u8vD1 ARG 36 H 0.14 0.54 0.02 -0.55 8.46 8.60 1u8vD1 ARG 36 HA 0.11 0.00 0.41 -0.75 4.34 4.11 1u8vD1 ARG 36 HB2 0.06 0.06 -0.11 -0.04 1.90 1.87 1u8vD1 ARG 36 HB3 0.06 0.06 -0.05 -0.04 1.80 1.83 1u8vD1 ARG 36 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1u8vD1 ARG 36 HG3 0.03 -0.01 -0.14 -0.04 1.67 1.52 1u8vD1 ARG 36 HD2 0.06 -0.22 0.16 -0.04 3.22 3.18 1u8vD1 ARG 36 HD3 0.01 0.37 0.15 -0.04 3.22 3.71 1u8vD1 PRO 37 HA 0.09 0.31 0.50 -0.51 4.44 4.84 1u8vD1 PRO 37 HB2 0.12 -0.13 -0.27 -0.04 2.28 1.96 1u8vD1 PRO 37 HB3 0.09 0.10 -0.46 -0.04 2.02 1.71 1u8vD1 PRO 37 HG2 0.08 0.04 -0.09 -0.04 2.03 2.02 1u8vD1 PRO 37 HG3 0.05 0.15 -0.07 -0.04 2.03 2.13 1u8vD1 PRO 37 HD2 0.12 -0.03 -0.56 -0.04 3.68 3.18 1u8vD1 PRO 37 HD3 0.08 0.18 -0.07 -0.04 3.65 3.80 1u8vD1 SER 38 H 0.15 0.20 -0.30 -0.55 8.46 7.96 1u8vD1 SER 38 HA 0.15 0.33 0.50 -0.75 4.49 4.72 1u8vD1 SER 38 HB2 0.16 0.43 0.14 -0.04 3.95 4.64 1u8vD1 SER 38 HB3 0.14 -0.06 -0.06 -0.04 3.93 3.92 1u8vD1 ILE 39 H 0.17 0.34 -0.17 -0.55 8.25 8.04 1u8vD1 ILE 39 HA 0.28 -0.00 0.56 -0.75 4.18 4.27 1u8vD1 ILE 39 HB 0.13 0.15 0.19 -0.04 1.89 2.32 1u8vD1 ILE 39 HG12 0.22 -0.00 -0.00 -0.04 1.49 1.66 1u8vD1 ILE 39 HG13 0.23 -0.04 -0.06 -0.04 1.21 1.30 1u8vD1 ILE 39 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1u8vD1 ILE 39 HD13 0.15 0.02 -0.06 -0.04 0.88 0.94 1u8vD1 ASN 40 H 0.17 0.70 0.04 -0.55 8.53 8.89 1u8vD1 ASN 40 HA 0.21 -0.06 0.52 -0.75 4.76 4.68 1u8vD1 ASN 40 HB2 0.18 0.28 0.30 -0.04 2.88 3.60 1u8vD1 ASN 40 HB3 0.20 -0.11 0.00 -0.04 2.79 2.85 1u8vD1 ASN 40 HD21 -0.00 -0.12 -0.03 -0.04 7.03 6.84 1u8vD1 ASN 40 HD22 -0.04 0.38 0.12 -0.04 7.74 8.17 1u8vD1 CYS 41 H 0.28 0.53 -0.16 -0.55 8.50 8.60 1u8vD1 CYS 41 HA 0.08 0.02 0.49 -0.75 4.58 4.42 1u8vD1 CYS 41 HB2 0.27 -0.03 0.27 -0.04 2.97 3.43 1u8vD1 CYS 41 HB3 0.16 0.10 0.25 -0.04 2.97 3.44 1u8vD1 VAL 42 H 0.15 0.54 0.06 -0.55 8.24 8.44 1u8vD1 VAL 42 HA -0.00 0.09 0.60 -0.75 4.13 4.07 1u8vD1 VAL 42 HB -0.11 -0.02 -0.04 -0.04 2.12 1.91 1u8vD1 VAL 42 HG13 -0.06 -0.03 0.06 -0.04 0.97 0.89 1u8vD1 VAL 42 HG23 0.21 0.09 0.16 -0.04 0.95 1.37 1u8vD1 ARG 43 H 0.23 0.62 -0.25 -0.55 8.46 8.50 1u8vD1 ARG 43 HA 0.27 -0.04 0.49 -0.75 4.34 4.30 1u8vD1 ARG 43 HB2 0.37 -0.08 0.17 -0.04 1.90 2.32 1u8vD1 ARG 43 HB3 0.32 0.41 0.25 -0.04 1.80 2.73 1u8vD1 ARG 43 HG2 0.22 0.24 0.15 -0.04 1.67 2.24 1u8vD1 ARG 43 HG3 0.18 -0.14 -0.24 -0.04 1.67 1.43 1u8vD1 ARG 43 HD2 0.16 -0.03 -0.01 -0.04 3.22 3.29 1u8vD1 ARG 43 HD3 0.13 0.04 -0.01 -0.04 3.22 3.34 1u8vD1 MET 44 H 0.06 0.54 -0.45 -0.55 8.47 8.07 1u8vD1 MET 44 HA 0.04 -0.06 0.43 -0.75 4.52 4.18 1u8vD1 MET 44 HB2 -0.17 0.23 0.13 -0.04 2.15 2.29 1u8vD1 MET 44 HB3 -0.17 -0.09 0.03 -0.04 2.03 1.76 1u8vD1 MET 44 HG2 0.07 0.24 0.09 -0.04 2.63 2.99 1u8vD1 MET 44 HG3 -0.46 0.02 -0.01 -0.04 2.56 2.07 1u8vD1 MET 44 HE3 -0.07 -0.03 0.02 -0.04 2.10 1.98 1u8vD1 THR 45 H -0.11 0.55 -0.23 -0.55 8.28 7.95 1u8vD1 THR 45 HA -0.12 0.03 0.49 -0.75 4.39 4.04 1u8vD1 THR 45 HB -0.35 -0.07 0.12 -0.04 4.32 3.98 1u8vD1 THR 45 HG23 -0.37 -0.01 0.12 -0.04 1.22 0.92 1u8vD1 TYR 46 H 0.07 0.35 -0.27 -0.55 8.29 7.89 1u8vD1 TYR 46 HA -0.01 0.15 0.66 -0.75 4.56 4.60 1u8vD1 TYR 46 HB2 0.00 0.07 0.10 -0.04 3.06 3.19 1u8vD1 TYR 46 HB3 0.02 0.05 -0.20 -0.04 2.98 2.81 1u8vD1 TYR 46 HD2 -0.15 0.06 0.03 -0.04 7.15 7.05 1u8vD1 TYR 46 HE2 -0.57 0.06 0.01 -0.04 6.85 6.31 1u8vD1 GLU 47 H 0.12 0.49 0.08 -0.55 8.60 8.74 1u8vD1 GLU 47 HA 0.09 -0.07 0.39 -0.75 4.29 3.95 1u8vD1 GLU 47 HB2 0.09 -0.05 0.13 -0.04 2.09 2.23 1u8vD1 GLU 47 HB3 0.06 0.08 0.21 -0.04 1.99 2.30 1u8vD1 GLU 47 HG2 0.06 0.04 -0.24 -0.04 2.34 2.15 1u8vD1 GLU 47 HG3 0.07 -0.06 -0.01 -0.04 2.34 2.30 1u8vD1 LEU 48 H -0.00 0.63 -0.05 -0.55 8.37 8.40 1u8vD1 LEU 48 HA 0.06 -0.02 0.37 -0.75 4.35 4.00 1u8vD1 LEU 48 HB2 -0.07 0.09 0.05 -0.04 1.64 1.67 1u8vD1 LEU 48 HB3 -0.11 -0.05 -0.01 -0.04 1.64 1.43 1u8vD1 LEU 48 HG -0.12 0.16 0.11 -0.04 1.64 1.75 1u8vD1 LEU 48 HD13 -0.30 -0.01 -0.06 -0.04 0.93 0.52 1u8vD1 LEU 48 HD23 -0.28 -0.02 -0.02 -0.04 0.89 0.53 1u8vD1 ALA 49 H 0.03 0.25 -0.56 -0.55 8.40 7.57 1u8vD1 ALA 49 HA 0.05 0.00 0.36 -0.75 4.34 3.99 1u8vD1 ALA 49 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 1u8vD1 GLN 50 H 0.07 0.42 -0.31 -0.55 8.47 8.10 1u8vD1 GLN 50 HA 0.05 0.09 0.57 -0.75 4.36 4.31 1u8vD1 GLN 50 HB2 0.06 0.12 0.11 -0.04 2.15 2.41 1u8vD1 GLN 50 HB3 0.05 -0.09 0.11 -0.04 2.02 2.04 1u8vD1 GLN 50 HG2 0.09 0.24 -0.01 -0.04 2.40 2.68 1u8vD1 GLN 50 HG3 0.06 -0.22 0.02 -0.04 2.39 2.21 1u8vD1 GLN 50 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1u8vD1 GLN 50 HE22 0.04 -0.07 0.02 -0.04 7.69 7.64 1u8vD1 ASP 51 H 0.09 0.44 -0.41 -0.55 8.40 7.97 1u8vD1 ASP 51 HA 0.05 0.15 0.74 -0.75 4.63 4.82 1u8vD1 ASP 51 HB2 0.13 0.08 0.06 -0.04 2.71 2.94 1u8vD1 ASP 51 HB3 0.24 0.08 0.21 -0.04 2.70 3.19 1u8vD1 PRO 52 HA -0.00 0.09 0.44 -0.51 4.44 4.45 1u8vD1 PRO 52 HB2 -0.04 0.01 -0.01 -0.04 2.28 2.20 1u8vD1 PRO 52 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1u8vD1 PRO 52 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1u8vD1 PRO 52 HG3 -0.00 0.08 0.10 -0.04 2.03 2.18 1u8vD1 PRO 52 HD2 0.01 0.03 0.29 -0.04 3.68 3.97 1u8vD1 PRO 52 HD3 0.02 0.49 0.34 -0.04 3.65 4.46 1u8vD1 GLN 53 H -0.10 0.11 -0.28 -0.55 8.47 7.66 1u8vD1 GLN 53 HA -0.18 0.10 0.43 -0.75 4.36 3.96 1u8vD1 GLN 53 HB2 -0.24 -0.00 0.07 -0.04 2.15 1.94 1u8vD1 GLN 53 HB3 -0.42 -0.02 0.04 -0.04 2.02 1.58 1u8vD1 GLN 53 HG2 -1.36 0.03 -0.26 -0.04 2.40 0.78 1u8vD1 GLN 53 HG3 -0.39 -0.00 0.07 -0.04 2.39 2.02 1u8vD1 GLN 53 HE21 -0.10 0.00 -0.02 -0.04 6.97 6.81 1u8vD1 GLN 53 HE22 -0.21 0.00 -0.01 -0.04 7.69 7.43 1u8vD1 TYR 54 H -0.02 0.36 -0.31 -0.55 8.29 7.77 1u8vD1 TYR 54 HA -0.02 0.14 0.88 -0.75 4.56 4.82 1u8vD1 TYR 54 HB2 -0.01 0.23 0.07 -0.04 3.06 3.31 1u8vD1 TYR 54 HB3 -0.02 -0.06 0.04 -0.04 2.98 2.90 1u8vD1 TYR 54 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.10 1u8vD1 TYR 54 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1u8vD1 ALA 55 H 0.04 0.32 0.04 -0.55 8.40 8.25 1u8vD1 ALA 55 HA 0.05 0.07 0.26 -0.75 4.34 3.97 1u8vD1 ALA 55 HB3 0.02 0.01 -0.07 -0.04 1.41 1.34 1u8vD1 ASP 56 H 0.01 0.15 -0.27 -0.55 8.40 7.74 1u8vD1 ASP 56 HA 0.00 0.09 0.34 -0.75 4.63 4.31 1u8vD1 ASP 56 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 1u8vD1 ASP 56 HB3 -0.00 0.00 -0.02 -0.04 2.70 2.64 1u8vD1 LEU 57 H 0.04 0.20 -0.20 -0.55 8.37 7.86 1u8vD1 LEU 57 HA -0.01 0.08 0.63 -0.75 4.35 4.30 1u8vD1 LEU 57 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 1u8vD1 LEU 57 HB3 0.05 0.11 0.09 -0.04 1.64 1.84 1u8vD1 LEU 57 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 1u8vD1 LEU 57 HD13 -0.02 0.00 0.06 -0.04 0.93 0.93 1u8vD1 LEU 57 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1u8vD1 MET 58 H 0.03 0.37 -0.14 -0.55 8.47 8.18 1u8vD1 MET 58 HA -0.03 0.01 0.52 -0.75 4.52 4.27 1u8vD1 MET 58 HB2 0.04 0.13 -0.07 -0.04 2.15 2.21 1u8vD1 MET 58 HB3 0.03 -0.08 -0.00 -0.04 2.03 1.94 1u8vD1 MET 58 HG2 0.03 0.05 -0.09 -0.04 2.63 2.58 1u8vD1 MET 58 HG3 0.02 -0.05 -0.35 -0.04 2.56 2.14 1u8vD1 MET 58 HE3 0.08 -0.03 0.09 -0.04 2.10 2.20 1u8vD1 THR 59 H -0.00 0.43 -0.18 -0.55 8.28 7.97 1u8vD1 THR 59 HA -0.01 0.01 1.09 -0.75 4.39 4.74 1u8vD1 THR 59 HB 0.00 0.04 0.06 -0.04 4.32 4.37 1u8vD1 THR 59 HG23 0.02 -0.03 -0.18 -0.04 1.22 0.99 1u8vD1 THR 60 H -0.02 0.58 0.29 -0.55 8.28 8.59 1u8vD1 THR 60 HA -0.02 0.12 0.56 -0.75 4.39 4.29 1u8vD1 THR 60 HB -0.03 0.15 -0.35 -0.04 4.32 4.05 1u8vD1 THR 60 HG23 -0.04 -0.01 -0.35 -0.04 1.22 0.78 1u8vD1 LYS 61 H -0.02 0.15 0.09 -0.55 8.42 8.08 1u8vD1 LYS 61 HA -0.02 0.19 0.70 -0.75 4.32 4.44 1u8vD1 LYS 61 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.75 1u8vD1 LYS 61 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 1u8vD1 LYS 61 HG2 -0.02 -0.09 -0.53 -0.04 1.46 0.77 1u8vD1 LYS 61 HG3 -0.02 0.09 -0.34 -0.04 1.46 1.14 1u8vD1 LYS 61 HD2 -0.01 0.05 -0.13 -0.04 1.69 1.56 1u8vD1 LYS 61 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.51 1u8vD1 LYS 61 HE2 -0.01 -0.06 -0.12 -0.04 2.99 2.76 1u8vD1 LYS 61 HE3 -0.01 0.04 -0.14 -0.04 2.99 2.84 1u8vD1 SER 62 H -0.03 0.72 0.28 -0.55 8.46 8.88 1u8vD1 SER 62 HA -0.05 0.08 0.56 -0.75 4.49 4.33 1u8vD1 SER 62 HB2 -0.06 0.17 0.09 -0.04 3.95 4.11 1u8vD1 SER 62 HB3 -0.04 -0.03 0.20 -0.04 3.93 4.01 1u8vD1 ASN 63 H -0.05 0.22 0.20 -0.55 8.53 8.35 1u8vD1 ASN 63 HA -0.02 0.15 0.60 -0.75 4.76 4.74 1u8vD1 ASN 63 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.88 1u8vD1 ASN 63 HB3 -0.01 0.04 0.08 -0.04 2.79 2.87 1u8vD1 ASN 63 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 1u8vD1 ASN 63 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1u8vD1 LEU 64 H -0.05 -0.04 -0.20 -0.55 8.37 7.53 1u8vD1 LEU 64 HA -0.02 0.19 0.65 -0.75 4.35 4.42 1u8vD1 LEU 64 HB2 -0.09 -0.06 0.05 -0.04 1.64 1.51 1u8vD1 LEU 64 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.51 1u8vD1 LEU 64 HG -0.05 0.05 -0.07 -0.04 1.64 1.53 1u8vD1 LEU 64 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1u8vD1 LEU 64 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.66 1u8vD1 ILE 65 H -0.04 -0.04 -0.10 -0.55 8.25 7.52 1u8vD1 ILE 65 HA -0.02 0.30 0.95 -0.75 4.18 4.66 1u8vD1 ILE 65 HB -0.03 0.06 0.11 -0.04 1.89 1.99 1u8vD1 ILE 65 HG12 -0.06 -0.11 -0.04 -0.04 1.49 1.25 1u8vD1 ILE 65 HG13 -0.04 -0.14 -0.19 -0.04 1.21 0.80 1u8vD1 ILE 65 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 1u8vD1 ILE 65 HD13 -0.05 0.05 -0.18 -0.04 0.88 0.66 1u8vD1 GLY 66 H -0.02 0.19 -0.10 -0.55 8.43 7.95 1u8vD1 GLY 66 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 1u8vD1 GLY 66 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 1u8vD1 LYS 67 H -0.03 0.00 -0.16 -0.55 8.42 7.68 1u8vD1 LYS 67 HA -0.01 0.20 0.93 -0.75 4.32 4.68 1u8vD1 LYS 67 HB2 -0.02 -0.02 -0.13 -0.04 1.87 1.66 1u8vD1 LYS 67 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1u8vD1 LYS 67 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.34 1u8vD1 LYS 67 HG3 -0.01 0.09 -0.46 -0.04 1.46 1.03 1u8vD1 LYS 67 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 1u8vD1 LYS 67 HD3 -0.02 0.10 -0.04 -0.04 1.68 1.68 1u8vD1 LYS 67 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1u8vD1 LYS 67 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1u8vD1 THR 68 H -0.01 0.14 0.11 -0.55 8.28 7.98 1u8vD1 THR 68 HA -0.02 0.11 0.66 -0.75 4.39 4.40 1u8vD1 THR 68 HB -0.00 0.00 0.10 -0.04 4.32 4.38 1u8vD1 THR 68 HG23 -0.00 0.00 -0.21 -0.04 1.22 0.97 1u8vD1 ILE 69 H -0.02 0.64 0.40 -0.55 8.25 8.72 1u8vD1 ILE 69 HA -0.01 0.30 0.88 -0.75 4.18 4.59 1u8vD1 ILE 69 HB -0.03 0.03 0.06 -0.04 1.89 1.91 1u8vD1 ILE 69 HG12 -0.04 -0.06 -0.05 -0.04 1.49 1.29 1u8vD1 ILE 69 HG13 -0.03 -0.05 -0.30 -0.04 1.21 0.79 1u8vD1 ILE 69 HG23 -0.05 0.05 -0.18 -0.04 0.93 0.72 1u8vD1 ILE 69 HD13 -0.06 -0.04 -0.25 -0.04 0.88 0.50 1u8vD1 ASN 70 H 0.00 0.19 0.16 -0.55 8.53 8.33 1u8vD1 ASN 70 HA 0.01 0.27 0.82 -0.75 4.76 5.11 1u8vD1 ASN 70 HB2 -0.01 0.07 0.18 -0.04 2.88 3.08 1u8vD1 ASN 70 HB3 0.01 -0.07 0.10 -0.04 2.79 2.80 1u8vD1 ASN 70 HD21 -0.05 0.21 0.10 -0.04 7.03 7.25 1u8vD1 ASN 70 HD22 -0.08 -0.02 0.08 -0.04 7.74 7.69 1u8vD1 ARG 71 H -0.01 0.69 0.13 -0.55 8.46 8.71 1u8vD1 ARG 71 HA -0.05 0.01 0.27 -0.75 4.34 3.82 1u8vD1 ARG 71 HB2 -0.07 0.10 -0.24 -0.04 1.90 1.65 1u8vD1 ARG 71 HB3 -0.15 0.05 -0.04 -0.04 1.80 1.61 1u8vD1 ARG 71 HG2 -0.20 -0.06 -0.22 -0.04 1.67 1.15 1u8vD1 ARG 71 HG3 -0.08 -0.09 -0.03 -0.04 1.67 1.43 1u8vD1 ARG 71 HD2 -0.15 0.04 -0.10 -0.04 3.22 2.97 1u8vD1 ARG 71 HD3 -0.08 -0.11 -0.14 -0.04 3.22 2.85 1u8vD1 PHE 72 H 0.13 0.14 -0.34 -0.55 8.34 7.72 1u8vD1 PHE 72 HA -0.03 0.07 0.51 -0.75 4.62 4.41 1u8vD1 PHE 72 HB2 -0.09 0.03 -0.01 -0.04 3.15 3.04 1u8vD1 PHE 72 HB3 -0.06 0.01 0.04 -0.04 3.06 3.01 1u8vD1 PHE 72 HD2 -0.07 0.05 -0.07 -0.04 7.28 7.15 1u8vD1 PHE 72 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 1u8vD1 PHE 72 HZ 0.17 -0.00 -0.08 -0.04 7.32 7.36 1u8vD1 ALA 73 H 0.06 0.51 -0.53 -0.55 8.40 7.90 1u8vD1 ALA 73 HA 0.36 0.17 0.82 -0.75 4.34 4.93 1u8vD1 ALA 73 HB3 0.04 0.00 -0.00 -0.04 1.41 1.41 1u8vD1 ASN 74 H -0.04 0.46 -0.15 -0.55 8.53 8.26 1u8vD1 ASN 74 HA -0.10 0.06 0.64 -0.75 4.76 4.61 1u8vD1 ASN 74 HB2 -0.07 -0.01 -0.04 -0.04 2.88 2.73 1u8vD1 ASN 74 HB3 -0.11 0.05 0.00 -0.04 2.79 2.69 1u8vD1 ASN 74 HD21 -0.05 -0.03 -0.10 -0.04 7.03 6.81 1u8vD1 ASN 74 HD22 -0.05 -0.04 -0.20 -0.04 7.74 7.41 1u8vD1 LEU 75 H -0.18 0.09 0.12 -0.55 8.37 7.86 1u8vD1 LEU 75 HA -0.34 0.13 0.76 -0.75 4.35 4.15 1u8vD1 LEU 75 HB2 -0.27 -0.05 0.09 -0.04 1.64 1.37 1u8vD1 LEU 75 HB3 -0.37 0.02 -0.03 -0.04 1.64 1.23 1u8vD1 LEU 75 HG -0.26 0.02 -0.03 -0.04 1.64 1.33 1u8vD1 LEU 75 HD13 -0.83 -0.01 -0.03 -0.04 0.93 0.02 1u8vD1 LEU 75 HD23 -0.28 0.01 -0.12 -0.04 0.89 0.46 1u8vD1 HIS 76 H -0.45 0.18 0.12 -0.55 8.41 7.71 1u8vD1 HIS 76 HA -0.06 0.04 0.27 -0.75 4.63 4.12 1u8vD1 HIS 76 HB2 0.08 0.02 0.18 -0.04 3.26 3.50 1u8vD1 HIS 76 HB3 -0.01 -0.06 0.01 -0.04 3.20 3.11 1u8vD1 HIS 76 HD2 -0.14 0.11 0.09 -0.04 6.97 6.98 1u8vD1 HIS 76 HE1 -0.13 0.03 -0.06 -0.04 7.75 7.54 1u8vD1 GLN 77 H 0.01 0.10 0.21 -0.55 8.47 8.24 1u8vD1 GLN 77 HA 0.13 0.29 0.97 -0.75 4.36 5.01 1u8vD1 GLN 77 HB2 -0.04 -0.05 0.08 -0.04 2.15 2.10 1u8vD1 GLN 77 HB3 0.01 0.03 0.18 -0.04 2.02 2.20 1u8vD1 GLN 77 HG2 -0.02 0.13 0.00 -0.04 2.40 2.47 1u8vD1 GLN 77 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 1u8vD1 GLN 77 HE21 -0.06 -0.04 -0.18 -0.04 6.97 6.65 1u8vD1 GLN 77 HE22 -0.08 0.31 -0.26 -0.04 7.69 7.62 1u8vD1 SER 78 H -0.24 0.17 0.03 -0.55 8.46 7.88 1u8vD1 SER 78 HA -1.57 0.23 0.50 -0.75 4.49 2.89 1u8vD1 SER 78 HB2 -0.29 -0.01 0.15 -0.04 3.95 3.76 1u8vD1 SER 78 HB3 -0.25 0.29 -0.21 -0.04 3.93 3.72 1u8vD1 THR 79 H -0.38 0.27 0.11 -0.55 8.28 7.73 1u8vD1 THR 79 HA -0.11 0.13 0.58 -0.75 4.39 4.24 1u8vD1 THR 79 HB -0.04 0.13 0.09 -0.04 4.32 4.46 1u8vD1 THR 79 HG23 0.09 0.04 -0.05 -0.04 1.22 1.26 1u8vD1 ASP 80 H -0.14 0.11 -0.12 -0.55 8.40 7.71 1u8vD1 ASP 80 HA -0.07 0.12 0.47 -0.75 4.63 4.40 1u8vD1 ASP 80 HB2 -0.09 -0.03 0.05 -0.04 2.71 2.60 1u8vD1 ASP 80 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.63 1u8vD1 ASP 81 H -0.13 0.05 -0.32 -0.55 8.40 7.46 1u8vD1 ASP 81 HA -0.05 0.11 0.39 -0.75 4.63 4.33 1u8vD1 ASP 81 HB2 -0.05 0.01 0.15 -0.04 2.71 2.79 1u8vD1 ASP 81 HB3 0.12 0.07 -0.06 -0.04 2.70 2.80 1u8vD1 LEU 82 H -0.16 0.29 -0.24 -0.55 8.37 7.72 1u8vD1 LEU 82 HA -0.38 0.03 0.43 -0.75 4.35 3.68 1u8vD1 LEU 82 HB2 -0.12 0.19 0.15 -0.04 1.64 1.82 1u8vD1 LEU 82 HB3 -0.15 -0.03 0.01 -0.04 1.64 1.43 1u8vD1 LEU 82 HG -0.14 0.03 -0.03 -0.04 1.64 1.46 1u8vD1 LEU 82 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.69 1u8vD1 LEU 82 HD23 -0.44 0.02 -0.09 -0.04 0.89 0.34 1u8vD1 ARG 83 H -0.10 0.55 -0.12 -0.55 8.46 8.25 1u8vD1 ARG 83 HA -0.09 0.04 0.50 -0.75 4.34 4.03 1u8vD1 ARG 83 HB2 -0.06 0.08 0.16 -0.04 1.90 2.03 1u8vD1 ARG 83 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.70 1u8vD1 ARG 83 HG2 -0.08 -0.01 0.07 -0.04 1.67 1.61 1u8vD1 ARG 83 HG3 -0.07 0.11 -0.04 -0.04 1.67 1.63 1u8vD1 ARG 83 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 1u8vD1 ARG 83 HD3 -0.05 0.01 0.00 -0.04 3.22 3.14 1u8vD1 LYS 84 H -0.07 0.52 -0.17 -0.55 8.42 8.15 1u8vD1 LYS 84 HA -0.03 -0.02 0.40 -0.75 4.32 3.92 1u8vD1 LYS 84 HB2 -0.05 0.09 0.15 -0.04 1.87 2.03 1u8vD1 LYS 84 HB3 -0.05 0.04 0.03 -0.04 1.79 1.78 1u8vD1 LYS 84 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1u8vD1 LYS 84 HG3 -0.04 0.08 0.03 -0.04 1.46 1.49 1u8vD1 LYS 84 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 1u8vD1 LYS 84 HD3 -0.03 0.07 0.00 -0.04 1.68 1.68 1u8vD1 LYS 84 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1u8vD1 LYS 84 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1u8vD1 LYS 85 H -0.09 0.46 -0.25 -0.55 8.42 8.00 1u8vD1 LYS 85 HA -0.13 0.04 0.43 -0.75 4.32 3.91 1u8vD1 LYS 85 HB2 -0.05 0.04 0.09 -0.04 1.87 1.91 1u8vD1 LYS 85 HB3 -0.12 0.19 0.14 -0.04 1.79 1.96 1u8vD1 LYS 85 HG2 -0.07 -0.06 -0.26 -0.04 1.46 1.03 1u8vD1 LYS 85 HG3 -0.10 -0.02 -0.02 -0.04 1.46 1.28 1u8vD1 LYS 85 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1u8vD1 LYS 85 HD3 -0.13 0.03 -0.02 -0.04 1.68 1.52 1u8vD1 LYS 85 HE2 -0.03 0.02 -0.14 -0.04 2.99 2.80 1u8vD1 LYS 85 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.78 1u8vD1 VAL 86 H -0.06 0.41 -0.20 -0.55 8.24 7.84 1u8vD1 VAL 86 HA 0.02 -0.02 0.35 -0.75 4.13 3.72 1u8vD1 VAL 86 HB -0.05 0.15 0.13 -0.04 2.12 2.31 1u8vD1 VAL 86 HG13 -0.00 -0.03 -0.26 -0.04 0.97 0.64 1u8vD1 VAL 86 HG23 -0.06 0.06 -0.09 -0.04 0.95 0.82 1u8vD1 LYS 87 H 0.01 0.53 -0.11 -0.55 8.42 8.30 1u8vD1 LYS 87 HA 0.12 -0.00 0.43 -0.75 4.32 4.11 1u8vD1 LYS 87 HB2 0.01 0.10 0.14 -0.04 1.87 2.09 1u8vD1 LYS 87 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 1u8vD1 LYS 87 HG2 0.18 -0.04 0.02 -0.04 1.46 1.58 1u8vD1 LYS 87 HG3 0.05 0.17 0.06 -0.04 1.46 1.70 1u8vD1 LYS 87 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.58 1u8vD1 LYS 87 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.66 1u8vD1 LYS 87 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.05 1u8vD1 LYS 87 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1u8vD1 MET 88 H -0.04 0.73 -0.12 -0.55 8.47 8.49 1u8vD1 MET 88 HA -0.06 -0.01 0.52 -0.75 4.52 4.21 1u8vD1 MET 88 HB2 -0.11 0.11 0.09 -0.04 2.15 2.20 1u8vD1 MET 88 HB3 -0.16 0.15 0.17 -0.04 2.03 2.15 1u8vD1 MET 88 HG2 -0.21 -0.08 -0.27 -0.04 2.63 2.04 1u8vD1 MET 88 HG3 -0.10 -0.06 -0.02 -0.04 2.56 2.33 1u8vD1 MET 88 HE3 -0.95 -0.02 -0.13 -0.04 2.10 0.96 1u8vD1 GLN 89 H 0.01 0.51 -0.25 -0.55 8.47 8.19 1u8vD1 GLN 89 HA 0.17 -0.02 0.47 -0.75 4.36 4.22 1u8vD1 GLN 89 HB2 0.13 0.14 0.17 -0.04 2.15 2.55 1u8vD1 GLN 89 HB3 0.31 -0.14 0.02 -0.04 2.02 2.17 1u8vD1 GLN 89 HG2 0.40 -0.13 0.01 -0.04 2.40 2.64 1u8vD1 GLN 89 HG3 0.04 0.16 0.03 -0.04 2.39 2.57 1u8vD1 GLN 89 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1u8vD1 GLN 89 HE22 0.18 -0.11 0.00 -0.04 7.69 7.71 1u8vD1 ARG 90 H 0.08 0.52 -0.08 -0.55 8.46 8.43 1u8vD1 ARG 90 HA 0.08 0.09 0.51 -0.75 4.34 4.27 1u8vD1 ARG 90 HB2 0.13 0.05 0.17 -0.04 1.90 2.21 1u8vD1 ARG 90 HB3 0.04 0.08 0.14 -0.04 1.80 2.01 1u8vD1 ARG 90 HG2 -0.04 -0.03 -0.10 -0.04 1.67 1.46 1u8vD1 ARG 90 HG3 0.00 -0.06 -0.06 -0.04 1.67 1.51 1u8vD1 ARG 90 HD2 -0.29 0.03 -0.00 -0.04 3.22 2.91 1u8vD1 ARG 90 HD3 -0.18 0.00 -0.03 -0.04 3.22 2.98 1u8vD1 LEU 91 H -0.04 0.57 -0.13 -0.55 8.37 8.23 1u8vD1 LEU 91 HA -0.09 0.01 0.43 -0.75 4.35 3.94 1u8vD1 LEU 91 HB2 -0.07 0.02 0.12 -0.04 1.64 1.67 1u8vD1 LEU 91 HB3 -0.13 0.16 0.17 -0.04 1.64 1.81 1u8vD1 LEU 91 HG -0.32 -0.02 -0.28 -0.04 1.64 0.97 1u8vD1 LEU 91 HD13 -0.25 -0.01 0.01 -0.04 0.93 0.63 1u8vD1 LEU 91 HD23 -0.29 -0.00 -0.02 -0.04 0.89 0.53 1u8vD1 LEU 92 H -0.24 0.57 -0.10 -0.55 8.37 8.05 1u8vD1 LEU 92 HA -0.42 0.03 0.43 -0.75 4.35 3.64 1u8vD1 LEU 92 HB2 -0.83 0.13 0.16 -0.04 1.64 1.06 1u8vD1 LEU 92 HB3 -2.28 -0.07 -0.05 -0.04 1.64 -0.80 1u8vD1 LEU 92 HG -0.66 -0.08 -0.01 -0.04 1.64 0.85 1u8vD1 LEU 92 HD13 -0.39 -0.00 -0.11 -0.04 0.93 0.39 1u8vD1 LEU 92 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.72 1u8vD1 GLY 93 H -0.07 0.53 -0.23 -0.55 8.43 8.11 1u8vD1 GLY 93 HA2 0.19 -0.01 0.47 -0.51 4.01 4.15 1u8vD1 GLY 93 HA3 0.14 0.06 0.34 -0.51 4.01 4.04 1u8vD1 GLN 94 H -0.06 0.54 -0.15 -0.55 8.47 8.26 1u8vD1 GLN 94 HA -0.03 0.12 0.48 -0.75 4.36 4.18 1u8vD1 GLN 94 HB2 -0.08 0.15 0.19 -0.04 2.15 2.36 1u8vD1 GLN 94 HB3 -0.06 -0.07 0.03 -0.04 2.02 1.89 1u8vD1 GLN 94 HG2 -0.04 -0.02 0.09 -0.04 2.40 2.39 1u8vD1 GLN 94 HG3 -0.04 0.10 0.15 -0.04 2.39 2.56 1u8vD1 GLN 94 HE21 -0.06 -0.04 -0.04 -0.04 6.97 6.79 1u8vD1 GLN 94 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1u8vD1 LYS 95 H -0.16 0.38 -0.22 -0.55 8.42 7.86 1u8vD1 LYS 95 HA -0.09 0.07 0.49 -0.75 4.32 4.04 1u8vD1 LYS 95 HB2 -0.27 0.05 0.10 -0.04 1.87 1.70 1u8vD1 LYS 95 HB3 -0.19 -0.07 0.06 -0.04 1.79 1.54 1u8vD1 LYS 95 HG2 -0.19 0.09 0.01 -0.04 1.46 1.33 1u8vD1 LYS 95 HG3 -0.31 -0.06 -0.05 -0.04 1.46 1.00 1u8vD1 LYS 95 HD2 -0.12 -0.04 0.00 -0.04 1.69 1.49 1u8vD1 LYS 95 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 1u8vD1 LYS 95 HE2 -0.18 0.01 -0.04 -0.04 2.99 2.74 1u8vD1 LYS 95 HE3 -0.52 -0.03 -0.04 -0.04 2.99 2.36 1u8vD1 THR 96 H -0.14 0.24 -0.24 -0.55 8.28 7.59 1u8vD1 THR 96 HA -0.45 0.25 1.06 -0.75 4.39 4.50 1u8vD1 THR 96 HB -0.36 -0.09 -0.07 -0.04 4.32 3.76 1u8vD1 THR 96 HG23 -0.64 0.02 -0.13 -0.04 1.22 0.43 1u8vD1 ALA 97 H 0.02 0.48 0.03 -0.55 8.40 8.38 1u8vD1 ALA 97 HA 0.08 0.08 0.38 -0.75 4.34 4.13 1u8vD1 ALA 97 HB3 0.23 0.02 0.04 -0.04 1.41 1.66 1u8vD1 SER 98 H 0.13 0.10 -0.34 -0.55 8.46 7.80 1u8vD1 SER 98 HA 0.10 0.13 0.62 -0.75 4.49 4.58 1u8vD1 SER 98 HB2 0.16 0.22 -0.49 -0.04 3.95 3.80 1u8vD1 SER 98 HB3 0.14 0.00 -0.31 -0.04 3.93 3.72 1u8vD1 CYS 99 H 0.06 0.15 -0.02 -0.55 8.50 8.14 1u8vD1 CYS 99 HA -0.18 0.11 0.72 -0.75 4.58 4.48 1u8vD1 CYS 99 HB2 -0.01 0.07 0.03 -0.04 2.97 3.02 1u8vD1 CYS 99 HB3 0.01 0.00 0.14 -0.04 2.97 3.09 1u8vD1 PHE 100 H -0.86 0.19 0.05 -0.55 8.34 7.18 1u8vD1 PHE 100 HA -0.03 0.21 0.43 -0.75 4.62 4.47 1u8vD1 PHE 100 HB2 -0.14 0.00 0.09 -0.04 3.15 3.06 1u8vD1 PHE 100 HB3 -0.10 0.12 -0.09 -0.04 3.06 2.95 1u8vD1 PHE 100 HD2 -0.08 0.03 -0.12 -0.04 7.28 7.07 1u8vD1 PHE 100 HE2 0.15 0.03 -0.05 -0.04 7.38 7.48 1u8vD1 PHE 100 HZ 0.09 0.03 0.07 -0.04 7.32 7.47 1u8vD1 GLN 101 H -0.29 0.03 -0.27 -0.55 8.47 7.39 1u8vD1 GLN 101 HA -0.11 0.02 0.27 -0.75 4.36 3.78 1u8vD1 GLN 101 HB2 -0.04 0.21 -0.34 -0.04 2.15 1.94 1u8vD1 GLN 101 HB3 -0.04 0.05 -0.16 -0.04 2.02 1.84 1u8vD1 GLN 101 HG2 0.01 -0.06 -0.28 -0.04 2.40 2.04 1u8vD1 GLN 101 HG3 -0.02 0.04 -0.32 -0.04 2.39 2.06 1u8vD1 GLN 101 HE21 0.11 0.23 0.26 -0.04 6.97 7.53 1u8vD1 GLN 101 HE22 0.07 0.42 0.24 -0.04 7.69 8.38 1u8vD1 ARG 102 H -0.19 0.57 0.15 -0.55 8.46 8.43 1u8vD1 ARG 102 HA -0.18 0.06 0.33 -0.75 4.34 3.81 1u8vD1 ARG 102 HB2 -0.42 0.14 0.21 -0.04 1.90 1.79 1u8vD1 ARG 102 HB3 -1.11 -0.00 0.07 -0.04 1.80 0.71 1u8vD1 ARG 102 HG2 -0.31 -0.02 0.08 -0.04 1.67 1.38 1u8vD1 ARG 102 HG3 -0.24 -0.02 0.10 -0.04 1.67 1.47 1u8vD1 ARG 102 HD2 -0.56 0.06 0.01 -0.04 3.22 2.69 1u8vD1 ARG 102 HD3 -0.89 -0.02 -0.00 -0.04 3.22 2.27 1u8vD1 CYS 103 H -0.06 0.04 -0.42 -0.55 8.50 7.51 1u8vD1 CYS 103 HA 0.28 0.10 0.41 -0.75 4.58 4.61 1u8vD1 CYS 103 HB2 -0.10 0.03 -0.07 -0.04 2.97 2.79 1u8vD1 CYS 103 HB3 0.03 0.05 0.02 -0.04 2.97 3.03 1u8vD1 VAL 104 H -0.12 0.41 -0.17 -0.55 8.24 7.81 1u8vD1 VAL 104 HA -0.18 0.05 0.31 -0.75 4.13 3.55 1u8vD1 VAL 104 HB 0.07 0.00 0.17 -0.04 2.12 2.32 1u8vD1 VAL 104 HG13 -0.18 0.01 0.08 -0.04 0.97 0.83 1u8vD1 VAL 104 HG23 -0.05 0.09 0.15 -0.04 0.95 1.10 1u8vD1 GLY 105 H -0.15 0.22 -0.12 -0.55 8.43 7.84 1u8vD1 GLY 105 HA2 -0.44 0.02 0.50 -0.51 4.01 3.58 1u8vD1 GLY 105 HA3 -0.39 0.11 0.39 -0.51 4.01 3.61 1u8vD1 MET 106 H -0.16 0.33 0.06 -0.55 8.47 8.15 1u8vD1 MET 106 HA -0.16 0.08 0.39 -0.75 4.52 4.08 1u8vD1 MET 106 HB2 0.09 0.15 0.22 -0.04 2.15 2.58 1u8vD1 MET 106 HB3 0.02 0.01 0.19 -0.04 2.03 2.20 1u8vD1 MET 106 HG2 -0.09 -0.06 -0.25 -0.04 2.63 2.19 1u8vD1 MET 106 HG3 -0.12 0.07 -0.03 -0.04 2.56 2.45 1u8vD1 MET 106 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.01 1u8vD1 ASP 107 H -0.13 0.51 -0.27 -0.55 8.40 7.97 1u8vD1 ASP 107 HA -0.24 0.01 0.37 -0.75 4.63 4.02 1u8vD1 ASP 107 HB2 -0.14 0.06 0.12 -0.04 2.71 2.71 1u8vD1 ASP 107 HB3 -0.16 -0.03 0.02 -0.04 2.70 2.49 1u8vD1 ALA 108 H 0.02 0.61 -0.05 -0.55 8.40 8.44 1u8vD1 ALA 108 HA 0.19 -0.03 0.48 -0.75 4.34 4.23 1u8vD1 ALA 108 HB3 -0.12 0.02 0.09 -0.04 1.41 1.35 1u8vD1 PHE 109 H -0.23 0.72 -0.16 -0.55 8.34 8.12 1u8vD1 PHE 109 HA 0.18 -0.02 0.29 -0.75 4.62 4.32 1u8vD1 PHE 109 HB2 0.01 0.15 0.01 -0.04 3.15 3.28 1u8vD1 PHE 109 HB3 0.23 -0.08 -0.06 -0.04 3.06 3.11 1u8vD1 PHE 109 HD2 0.16 -0.04 -0.13 -0.04 7.28 7.24 1u8vD1 PHE 109 HE2 0.12 -0.01 -0.09 -0.04 7.38 7.36 1u8vD1 PHE 109 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 1u8vD1 ASN 110 H -0.04 0.49 -0.20 -0.55 8.53 8.24 1u8vD1 ASN 110 HA 0.03 0.00 0.43 -0.75 4.76 4.47 1u8vD1 ASN 110 HB2 -0.62 0.14 0.15 -0.04 2.88 2.51 1u8vD1 ASN 110 HB3 -0.24 -0.03 -0.00 -0.04 2.79 2.48 1u8vD1 ASN 110 HD21 -0.59 0.33 0.18 -0.04 7.03 6.91 1u8vD1 ASN 110 HD22 -0.32 0.41 0.12 -0.04 7.74 7.90 1u8vD1 ALA 111 H 0.14 0.49 -0.17 -0.55 8.40 8.31 1u8vD1 ALA 111 HA 0.29 0.02 0.49 -0.75 4.34 4.40 1u8vD1 ALA 111 HB3 0.29 0.03 -0.02 -0.04 1.41 1.67 1u8vD1 VAL 112 H -0.05 0.73 -0.10 -0.55 8.24 8.27 1u8vD1 VAL 112 HA -0.14 -0.01 0.48 -0.75 4.13 3.70 1u8vD1 VAL 112 HB -0.65 0.13 0.08 -0.04 2.12 1.64 1u8vD1 VAL 112 HG13 -0.70 -0.02 -0.12 -0.04 0.97 0.10 1u8vD1 VAL 112 HG23 -0.10 0.01 -0.02 -0.04 0.95 0.80 1u8vD1 PHE 113 H -0.22 0.63 -0.16 -0.55 8.34 8.04 1u8vD1 PHE 113 HA -0.14 -0.01 0.39 -0.75 4.62 4.11 1u8vD1 PHE 113 HB2 0.10 0.15 0.13 -0.04 3.15 3.49 1u8vD1 PHE 113 HB3 0.04 0.09 0.14 -0.04 3.06 3.29 1u8vD1 PHE 113 HD2 0.21 -0.01 -0.10 -0.04 7.28 7.34 1u8vD1 PHE 113 HE2 0.05 -0.02 -0.11 -0.04 7.38 7.27 1u8vD1 PHE 113 HZ 0.14 0.07 -0.04 -0.04 7.32 7.45 1u8vD1 SER 114 H 0.20 0.45 -0.29 -0.55 8.46 8.27 1u8vD1 SER 114 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 1u8vD1 SER 114 HB2 0.10 -0.16 0.07 -0.04 3.95 3.92 1u8vD1 SER 114 HB3 0.23 0.07 0.07 -0.04 3.93 4.26 1u8vD1 THR 115 H 0.04 0.50 -0.22 -0.55 8.28 8.05 1u8vD1 THR 115 HA 0.09 0.01 0.46 -0.75 4.39 4.19 1u8vD1 THR 115 HB 0.01 0.09 0.16 -0.04 4.32 4.54 1u8vD1 THR 115 HG23 0.11 -0.03 -0.08 -0.04 1.22 1.17 1u8vD1 THR 116 H -0.02 0.69 -0.04 -0.55 8.28 8.36 1u8vD1 THR 116 HA 0.01 0.00 0.34 -0.75 4.39 3.98 1u8vD1 THR 116 HB 0.21 -0.24 -0.30 -0.04 4.32 3.94 1u8vD1 THR 116 HG23 0.00 0.10 0.04 -0.04 1.22 1.32 1u8vD1 TYR 117 H -0.04 0.44 -0.32 -0.55 8.29 7.82 1u8vD1 TYR 117 HA -0.57 -0.02 0.41 -0.75 4.56 3.63 1u8vD1 TYR 117 HB2 -1.06 0.09 0.13 -0.04 3.06 2.18 1u8vD1 TYR 117 HB3 -0.32 0.13 0.12 -0.04 2.98 2.88 1u8vD1 TYR 117 HD2 -0.43 -0.02 -0.11 -0.04 7.15 6.54 1u8vD1 TYR 117 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.65 1u8vD1 GLU 118 H 0.01 0.39 -0.21 -0.55 8.60 8.24 1u8vD1 GLU 118 HA -0.08 0.05 0.44 -0.75 4.29 3.95 1u8vD1 GLU 118 HB2 0.14 0.10 0.14 -0.04 2.09 2.43 1u8vD1 GLU 118 HB3 0.25 -0.03 0.06 -0.04 1.99 2.22 1u8vD1 GLU 118 HG2 0.21 -0.02 0.00 -0.04 2.34 2.49 1u8vD1 GLU 118 HG3 0.17 0.19 0.13 -0.04 2.34 2.79 1u8vD1 ILE 119 H -0.32 0.55 -0.03 -0.55 8.25 7.89 1u8vD1 ILE 119 HA -1.23 0.02 0.51 -0.75 4.18 2.72 1u8vD1 ILE 119 HB -0.12 0.10 0.18 -0.04 1.89 2.01 1u8vD1 ILE 119 HG12 -0.72 -0.09 0.03 -0.04 1.49 0.67 1u8vD1 ILE 119 HG13 -0.57 0.17 0.03 -0.04 1.21 0.80 1u8vD1 ILE 119 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.76 1u8vD1 ILE 119 HD13 -0.10 -0.02 -0.03 -0.04 0.88 0.68 1u8vD1 ASP 120 H -0.15 0.62 -0.15 -0.55 8.40 8.17 1u8vD1 ASP 120 HA -0.09 -0.17 0.32 -0.75 4.63 3.93 1u8vD1 ASP 120 HB2 -0.20 0.22 0.15 -0.04 2.71 2.84 1u8vD1 ASP 120 HB3 -0.13 0.09 0.02 -0.04 2.70 2.63 1u8vD1 GLN 121 H -0.24 0.32 -0.24 -0.55 8.47 7.76 1u8vD1 GLN 121 HA -0.17 0.04 0.37 -0.75 4.36 3.84 1u8vD1 GLN 121 HB2 -0.11 0.08 0.10 -0.04 2.15 2.18 1u8vD1 GLN 121 HB3 -0.10 -0.03 0.04 -0.04 2.02 1.88 1u8vD1 GLN 121 HG2 -0.40 -0.03 0.04 -0.04 2.40 1.98 1u8vD1 GLN 121 HG3 -0.57 0.22 0.06 -0.04 2.39 2.06 1u8vD1 GLN 121 HE21 0.07 -0.03 -0.01 -0.04 6.97 6.96 1u8vD1 GLN 121 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1u8vD1 LYS 122 H -0.07 0.36 -0.36 -0.55 8.42 7.79 1u8vD1 LYS 122 HA -0.09 0.16 0.78 -0.75 4.32 4.41 1u8vD1 LYS 122 HB2 0.07 -0.03 0.07 -0.04 1.87 1.95 1u8vD1 LYS 122 HB3 0.09 0.05 0.19 -0.04 1.79 2.08 1u8vD1 LYS 122 HG2 -0.92 -0.01 -0.23 -0.04 1.46 0.25 1u8vD1 LYS 122 HG3 -0.28 0.02 0.08 -0.04 1.46 1.24 1u8vD1 LYS 122 HD2 -0.10 0.00 0.01 -0.04 1.69 1.57 1u8vD1 LYS 122 HD3 0.13 -0.03 -0.01 -0.04 1.68 1.73 1u8vD1 LYS 122 HE2 -0.81 -0.04 -0.03 -0.04 2.99 2.07 1u8vD1 LYS 122 HE3 -0.44 0.03 -0.01 -0.04 2.99 2.53 1u8vD1 TYR 123 H 0.07 0.45 0.12 -0.55 8.29 8.38 1u8vD1 TYR 123 HA -0.02 0.22 0.76 -0.75 4.56 4.76 1u8vD1 TYR 123 HB2 -0.06 -0.02 0.05 -0.04 3.06 2.99 1u8vD1 TYR 123 HB3 -0.03 -0.02 0.10 -0.04 2.98 2.99 1u8vD1 TYR 123 HD2 -0.02 0.10 0.06 -0.04 7.15 7.25 1u8vD1 TYR 123 HE2 0.20 -0.02 -0.00 -0.04 6.85 6.99 1u8vD1 GLY 124 H -0.03 0.50 -0.04 -0.55 8.43 8.31 1u8vD1 GLY 124 HA2 -0.05 0.08 0.35 -0.51 4.01 3.88 1u8vD1 GLY 124 HA3 -0.03 0.03 0.44 -0.51 4.01 3.95 1u8vD1 THR 125 H -0.08 -0.05 -0.30 -0.55 8.28 7.31 1u8vD1 THR 125 HA -0.22 0.18 0.51 -0.75 4.39 4.11 1u8vD1 THR 125 HB -1.14 -0.16 0.09 -0.04 4.32 3.07 1u8vD1 THR 125 HG23 -0.20 0.05 -0.06 -0.04 1.22 0.97 1u8vD1 ASN 126 H -0.45 0.17 0.09 -0.55 8.53 7.80 1u8vD1 ASN 126 HA -0.07 0.20 0.83 -0.75 4.76 4.97 1u8vD1 ASN 126 HB2 -0.09 0.07 0.01 -0.04 2.88 2.83 1u8vD1 ASN 126 HB3 -0.05 0.05 0.07 -0.04 2.79 2.81 1u8vD1 ASN 126 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1u8vD1 ASN 126 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1u8vD1 TYR 127 H -0.28 0.13 -0.12 -0.55 8.29 7.47 1u8vD1 TYR 127 HA 0.15 0.25 0.42 -0.75 4.56 4.63 1u8vD1 TYR 127 HB2 0.04 -0.02 0.05 -0.04 3.06 3.08 1u8vD1 TYR 127 HB3 0.15 0.13 0.10 -0.04 2.98 3.32 1u8vD1 TYR 127 HD2 -0.01 0.15 -0.10 -0.04 7.15 7.15 1u8vD1 TYR 127 HE2 -0.09 0.04 -0.12 -0.04 6.85 6.64 1u8vD1 HIS 128 H 0.19 0.12 -0.23 -0.55 8.41 7.94 1u8vD1 HIS 128 HA 0.09 0.11 0.43 -0.75 4.63 4.51 1u8vD1 HIS 128 HB2 -0.01 0.05 -0.28 -0.04 3.26 2.97 1u8vD1 HIS 128 HB3 0.00 0.03 -0.01 -0.04 3.20 3.18 1u8vD1 HIS 128 HD2 0.05 0.03 -0.08 -0.04 6.97 6.93 1u8vD1 HIS 128 HE1 -1.64 0.05 0.04 -0.04 7.75 6.15 1u8vD1 LYS 129 H 0.12 0.09 -0.25 -0.55 8.42 7.83 1u8vD1 LYS 129 HA 0.02 0.07 0.45 -0.75 4.32 4.11 1u8vD1 LYS 129 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 1u8vD1 LYS 129 HB3 0.06 0.10 0.08 -0.04 1.79 1.99 1u8vD1 LYS 129 HG2 0.05 0.02 -0.16 -0.04 1.46 1.32 1u8vD1 LYS 129 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1u8vD1 LYS 129 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1u8vD1 LYS 129 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 1u8vD1 LYS 129 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1u8vD1 LYS 129 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1u8vD1 ASN 130 H 0.16 0.45 -0.09 -0.55 8.53 8.50 1u8vD1 ASN 130 HA 0.16 0.03 0.47 -0.75 4.76 4.67 1u8vD1 ASN 130 HB2 0.42 0.05 0.15 -0.04 2.88 3.47 1u8vD1 ASN 130 HB3 0.35 0.09 -0.09 -0.04 2.79 3.10 1u8vD1 ASN 130 HD21 0.12 -0.11 -0.03 -0.04 7.03 6.97 1u8vD1 ASN 130 HD22 0.29 0.41 0.09 -0.04 7.74 8.49 1u8vD1 PHE 131 H 0.29 0.48 -0.28 -0.55 8.34 8.28 1u8vD1 PHE 131 HA -0.08 0.03 0.35 -0.75 4.62 4.17 1u8vD1 PHE 131 HB2 -0.50 0.02 0.03 -0.04 3.15 2.66 1u8vD1 PHE 131 HB3 -0.16 0.07 0.11 -0.04 3.06 3.04 1u8vD1 PHE 131 HD2 -0.61 0.03 -0.12 -0.04 7.28 6.54 1u8vD1 PHE 131 HE2 0.10 0.01 -0.07 -0.04 7.38 7.37 1u8vD1 PHE 131 HZ 0.05 -0.03 0.00 -0.04 7.32 7.30 1u8vD1 THR 132 H -0.00 0.59 -0.04 -0.55 8.28 8.28 1u8vD1 THR 132 HA -0.16 -0.01 0.33 -0.75 4.39 3.79 1u8vD1 THR 132 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 1u8vD1 THR 132 HG23 -0.07 0.09 0.04 -0.04 1.22 1.24 1u8vD1 GLU 133 H 0.01 0.60 -0.15 -0.55 8.60 8.52 1u8vD1 GLU 133 HA -0.02 0.02 0.52 -0.75 4.29 4.06 1u8vD1 GLU 133 HB2 0.06 0.14 0.14 -0.04 2.09 2.39 1u8vD1 GLU 133 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 1u8vD1 GLU 133 HG2 0.02 0.05 0.08 -0.04 2.34 2.46 1u8vD1 GLU 133 HG3 0.03 -0.05 0.01 -0.04 2.34 2.30 1u8vD1 TYR 134 H 0.08 0.51 -0.23 -0.55 8.29 8.10 1u8vD1 TYR 134 HA 0.03 -0.01 0.45 -0.75 4.56 4.27 1u8vD1 TYR 134 HB2 0.16 0.11 0.12 -0.04 3.06 3.41 1u8vD1 TYR 134 HB3 -0.25 0.15 0.17 -0.04 2.98 3.01 1u8vD1 TYR 134 HD2 -0.02 0.02 -0.08 -0.04 7.15 7.03 1u8vD1 TYR 134 HE2 0.28 -0.02 -0.15 -0.04 6.85 6.92 1u8vD1 LEU 135 H -0.55 0.69 0.00 -0.55 8.37 7.97 1u8vD1 LEU 135 HA -0.71 -0.03 0.37 -0.75 4.35 3.23 1u8vD1 LEU 135 HB2 -0.96 0.02 0.08 -0.04 1.64 0.74 1u8vD1 LEU 135 HB3 -0.42 0.06 0.09 -0.04 1.64 1.33 1u8vD1 LEU 135 HG -0.34 -0.03 -0.08 -0.04 1.64 1.14 1u8vD1 LEU 135 HD13 -0.92 0.00 0.04 -0.04 0.93 0.01 1u8vD1 LEU 135 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.65 1u8vD1 LYS 136 H -0.18 0.54 -0.33 -0.55 8.42 7.90 1u8vD1 LYS 136 HA -0.14 -0.05 0.38 -0.75 4.32 3.76 1u8vD1 LYS 136 HB2 -0.04 0.20 0.14 -0.04 1.87 2.13 1u8vD1 LYS 136 HB3 -0.04 -0.05 -0.03 -0.04 1.79 1.63 1u8vD1 LYS 136 HG2 -0.06 -0.09 -0.07 -0.04 1.46 1.20 1u8vD1 LYS 136 HG3 -0.08 0.23 0.06 -0.04 1.46 1.64 1u8vD1 LYS 136 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1u8vD1 LYS 136 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1u8vD1 LYS 136 HE2 -0.01 0.17 0.01 -0.04 2.99 3.11 1u8vD1 LYS 136 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.84 1u8vD1 TYR 137 H -0.01 0.43 -0.14 -0.55 8.29 8.03 1u8vD1 TYR 137 HA -0.10 0.02 0.48 -0.75 4.56 4.22 1u8vD1 TYR 137 HB2 -0.06 -0.02 0.10 -0.04 3.06 3.04 1u8vD1 TYR 137 HB3 -0.20 0.19 0.19 -0.04 2.98 3.13 1u8vD1 TYR 137 HD2 -0.12 0.02 -0.04 -0.04 7.15 6.96 1u8vD1 TYR 137 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.74 1u8vD1 ILE 138 H -0.40 0.51 -0.12 -0.55 8.25 7.68 1u8vD1 ILE 138 HA -0.53 -0.03 0.34 -0.75 4.18 3.21 1u8vD1 ILE 138 HB -0.56 0.11 0.14 -0.04 1.89 1.54 1u8vD1 ILE 138 HG12 -1.03 0.18 -0.07 -0.04 1.49 0.54 1u8vD1 ILE 138 HG13 -0.60 -0.05 -0.12 -0.04 1.21 0.41 1u8vD1 ILE 138 HG23 -0.16 -0.03 -0.14 -0.04 0.93 0.56 1u8vD1 ILE 138 HD13 -0.26 -0.02 -0.17 -0.04 0.88 0.38 1u8vD1 GLN 139 H -0.27 0.71 -0.04 -0.55 8.47 8.32 1u8vD1 GLN 139 HA -0.12 -0.03 0.50 -0.75 4.36 3.95 1u8vD1 GLN 139 HB2 -0.14 0.10 0.11 -0.04 2.15 2.17 1u8vD1 GLN 139 HB3 -0.10 -0.07 0.00 -0.04 2.02 1.82 1u8vD1 GLN 139 HG2 -0.13 -0.04 0.03 -0.04 2.40 2.22 1u8vD1 GLN 139 HG3 -0.24 0.14 0.07 -0.04 2.39 2.31 1u8vD1 GLN 139 HE21 -0.13 -0.23 0.03 -0.04 6.97 6.59 1u8vD1 GLN 139 HE22 -0.15 0.46 0.09 -0.04 7.69 8.04 1u8vD1 GLU 140 H -0.14 0.47 -0.22 -0.55 8.60 8.16 1u8vD1 GLU 140 HA -0.06 0.13 0.57 -0.75 4.29 4.17 1u8vD1 GLU 140 HB2 -0.05 0.05 0.10 -0.04 2.09 2.14 1u8vD1 GLU 140 HB3 -0.03 -0.06 0.08 -0.04 1.99 1.94 1u8vD1 GLU 140 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1u8vD1 GLU 140 HG3 -0.06 0.11 0.06 -0.04 2.34 2.41 1u8vD1 ASN 141 H -0.22 0.26 -0.36 -0.55 8.53 7.67 1u8vD1 ASN 141 HA -0.09 0.21 0.90 -0.75 4.76 5.02 1u8vD1 ASN 141 HB2 -0.46 0.04 0.02 -0.04 2.88 2.43 1u8vD1 ASN 141 HB3 -0.22 -0.09 0.05 -0.04 2.79 2.48 1u8vD1 ASN 141 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.89 1u8vD1 ASN 141 HD22 -0.05 -0.03 0.00 -0.04 7.74 7.62 1u8vD1 ASP 142 H -0.10 0.32 -0.06 -0.55 8.40 8.01 1u8vD1 ASP 142 HA -0.00 -0.01 0.35 -0.75 4.63 4.21 1u8vD1 ASP 142 HB2 0.04 0.35 -0.14 -0.04 2.71 2.92 1u8vD1 ASP 142 HB3 0.11 -0.00 0.09 -0.04 2.70 2.85 1u8vD1 LEU 143 H -0.10 0.21 -0.03 -0.55 8.37 7.90 1u8vD1 LEU 143 HA -0.03 0.21 0.71 -0.75 4.35 4.49 1u8vD1 LEU 143 HB2 -0.10 -0.05 -0.10 -0.04 1.64 1.34 1u8vD1 LEU 143 HB3 -0.08 -0.07 -0.02 -0.04 1.64 1.43 1u8vD1 LEU 143 HG -0.31 -0.00 -0.29 -0.04 1.64 1.00 1u8vD1 LEU 143 HD13 -0.32 -0.02 -0.13 -0.04 0.93 0.43 1u8vD1 LEU 143 HD23 -0.54 0.03 -0.13 -0.04 0.89 0.21 1u8vD1 ILE 144 H 0.87 0.15 0.18 -0.55 8.25 8.90 1u8vD1 ILE 144 HA 0.11 0.13 0.74 -0.75 4.18 4.41 1u8vD1 ILE 144 HB 0.20 -0.12 0.28 -0.04 1.89 2.21 1u8vD1 ILE 144 HG12 0.28 0.03 0.05 -0.04 1.49 1.81 1u8vD1 ILE 144 HG13 -0.01 0.07 0.03 -0.04 1.21 1.27 1u8vD1 ILE 144 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 1u8vD1 ILE 144 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.60 1u8vD1 VAL 145 H 0.10 0.23 0.12 -0.55 8.24 8.14 1u8vD1 VAL 145 HA 0.14 0.25 0.92 -0.75 4.13 4.68 1u8vD1 VAL 145 HB 0.29 -0.03 0.03 -0.04 2.12 2.37 1u8vD1 VAL 145 HG13 0.36 -0.01 -0.45 -0.04 0.97 0.83 1u8vD1 VAL 145 HG23 0.32 0.04 -0.32 -0.04 0.95 0.95 1u8vD1 ASP 146 H -0.13 0.81 0.28 -0.55 8.40 8.81 1u8vD1 ASP 146 HA -0.08 0.04 0.54 -0.75 4.63 4.37 1u8vD1 ASP 146 HB2 -0.22 0.05 -0.07 -0.04 2.71 2.43 1u8vD1 ASP 146 HB3 -0.68 0.13 0.20 -0.04 2.70 2.30 1u8vD1 GLY 147 H -0.06 0.09 0.07 -0.55 8.43 7.99 1u8vD1 GLY 147 HA2 -0.08 0.24 0.76 -0.51 4.01 4.42 1u8vD1 GLY 147 HA3 -0.12 0.02 0.28 -0.51 4.01 3.68 1u8vD1 ALA 148 H -0.09 0.79 0.31 -0.55 8.40 8.86 1u8vD1 ALA 148 HA 0.01 0.06 0.87 -0.75 4.34 4.53 1u8vD1 ALA 148 HB3 0.09 0.00 -0.09 -0.04 1.41 1.37 1u8vD1 MET 149 H 0.01 0.05 0.13 -0.55 8.47 8.12 1u8vD1 MET 149 HA -0.07 0.43 0.99 -0.75 4.52 5.11 1u8vD1 MET 149 HB2 -0.21 -0.02 -0.12 -0.04 2.15 1.76 1u8vD1 MET 149 HB3 0.08 -0.06 0.07 -0.04 2.03 2.08 1u8vD1 MET 149 HG2 0.08 -0.08 -0.27 -0.04 2.63 2.32 1u8vD1 MET 149 HG3 0.01 0.25 -0.29 -0.04 2.56 2.49 1u8vD1 MET 149 HE3 0.02 0.03 -0.08 -0.04 2.10 2.03 1u8vD1 THR 150 H 0.08 0.03 0.15 -0.55 8.28 7.99 1u8vD1 THR 150 HA 0.05 0.05 0.35 -0.75 4.39 4.09 1u8vD1 THR 150 HB 0.17 0.07 0.19 -0.04 4.32 4.71 1u8vD1 THR 150 HG23 0.08 0.06 -0.03 -0.04 1.22 1.29 1u8vD1 ASP 151 H -0.04 0.09 0.31 -0.55 8.40 8.21 1u8vD1 ASP 151 HA -0.07 0.18 0.85 -0.75 4.63 4.83 1u8vD1 ASP 151 HB2 -0.53 -0.05 0.20 -0.04 2.71 2.29 1u8vD1 ASP 151 HB3 -0.23 0.15 0.33 -0.04 2.70 2.91 1u8vD1 PRO 152 HA -0.12 0.07 0.60 -0.51 4.44 4.48 1u8vD1 PRO 152 HB2 -0.13 -0.03 0.10 -0.04 2.28 2.18 1u8vD1 PRO 152 HB3 -0.11 -0.01 0.10 -0.04 2.02 1.96 1u8vD1 PRO 152 HG2 -0.08 0.04 0.02 -0.04 2.03 1.96 1u8vD1 PRO 152 HG3 -0.12 -0.03 -0.03 -0.04 2.03 1.80 1u8vD1 PRO 152 HD2 -0.15 0.26 0.25 -0.04 3.68 4.00 1u8vD1 PRO 152 HD3 -0.10 0.24 0.10 -0.04 3.65 3.85 1u8vD1 LYS 153 H -0.47 0.55 0.05 -0.55 8.42 8.00 1u8vD1 LYS 153 HA -1.18 0.03 0.19 -0.75 4.32 2.61 1u8vD1 LYS 153 HB2 -0.15 0.25 0.04 -0.04 1.87 1.97 1u8vD1 LYS 153 HB3 -0.13 -0.02 -0.05 -0.04 1.79 1.54 1u8vD1 LYS 153 HG2 -0.68 -0.09 -0.13 -0.04 1.46 0.51 1u8vD1 LYS 153 HG3 -0.22 0.31 -0.53 -0.04 1.46 0.98 1u8vD1 LYS 153 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1u8vD1 LYS 153 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1u8vD1 LYS 153 HE2 -0.04 0.06 -0.05 -0.04 2.99 2.93 1u8vD1 LYS 153 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1u8vD1 GLY 154 H -0.11 0.09 -0.35 -0.55 8.43 7.51 1u8vD1 GLY 154 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 1u8vD1 GLY 154 HA3 -0.00 -0.05 0.29 -0.51 4.01 3.74 1u8vD1 ASP 155 H 0.03 0.05 0.17 -0.55 8.40 8.10 1u8vD1 ASP 155 HA 0.01 0.04 0.52 -0.75 4.63 4.44 1u8vD1 ASP 155 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 1u8vD1 ASP 155 HB3 0.02 0.02 0.18 -0.04 2.70 2.89 1u8vD1 ARG 156 H 0.01 0.13 0.20 -0.55 8.46 8.25 1u8vD1 ARG 156 HA 0.04 0.19 0.25 -0.75 4.34 4.07 1u8vD1 ARG 156 HB2 0.00 -0.06 0.13 -0.04 1.90 1.93 1u8vD1 ARG 156 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1u8vD1 ARG 156 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1u8vD1 ARG 156 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 1u8vD1 ARG 156 HD2 -0.01 0.18 -0.10 -0.04 3.22 3.26 1u8vD1 ARG 156 HD3 -0.01 -0.07 0.08 -0.04 3.22 3.18 1u8vD1 GLY 157 H 0.01 -0.01 -0.38 -0.55 8.43 7.51 1u8vD1 GLY 157 HA2 0.01 0.13 0.53 -0.51 4.01 4.17 1u8vD1 GLY 157 HA3 0.01 -0.04 0.26 -0.51 4.01 3.72 1u8vD1 LEU 158 H 0.03 0.48 -0.27 -0.55 8.37 8.06 1u8vD1 LEU 158 HA -0.01 0.11 0.92 -0.75 4.35 4.62 1u8vD1 LEU 158 HB2 0.02 0.06 -0.04 -0.04 1.64 1.63 1u8vD1 LEU 158 HB3 -0.01 -0.00 -0.15 -0.04 1.64 1.44 1u8vD1 LEU 158 HG 0.00 -0.16 -0.28 -0.04 1.64 1.17 1u8vD1 LEU 158 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1u8vD1 LEU 158 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.79 1u8vD1 ALA 159 H -0.06 0.06 0.10 -0.55 8.40 7.96 1u8vD1 ALA 159 HA -0.18 0.20 0.44 -0.75 4.34 4.05 1u8vD1 ALA 159 HB3 -0.14 -0.01 0.08 -0.04 1.41 1.30 1u8vD1 PRO 160 HA -0.67 0.13 0.39 -0.51 4.44 3.79 1u8vD1 PRO 160 HB2 -1.17 -0.02 0.08 -0.04 2.28 1.13 1u8vD1 PRO 160 HB3 -1.69 0.09 0.08 -0.04 2.02 0.46 1u8vD1 PRO 160 HG2 -0.80 0.04 0.10 -0.04 2.03 1.33 1u8vD1 PRO 160 HG3 -2.45 0.10 0.10 -0.04 2.03 -0.27 1u8vD1 PRO 160 HD2 -0.42 0.00 0.20 -0.04 3.68 3.43 1u8vD1 PRO 160 HD3 -0.54 0.21 0.20 -0.04 3.65 3.48 1u8vD1 SER 161 H -0.27 0.03 -0.24 -0.55 8.46 7.43 1u8vD1 SER 161 HA 0.03 0.20 0.46 -0.75 4.49 4.43 1u8vD1 SER 161 HB2 0.03 0.06 0.11 -0.04 3.95 4.10 1u8vD1 SER 161 HB3 0.06 0.05 0.02 -0.04 3.93 4.01 1u8vD1 ALA 162 H -0.11 0.27 -0.54 -0.55 8.40 7.47 1u8vD1 ALA 162 HA -0.02 0.21 0.81 -0.75 4.34 4.58 1u8vD1 ALA 162 HB3 -0.03 -0.04 0.04 -0.04 1.41 1.34 1u8vD1 GLN 163 H -0.03 0.31 -0.31 -0.55 8.47 7.89 1u8vD1 GLN 163 HA 0.03 -0.03 0.41 -0.75 4.36 4.01 1u8vD1 GLN 163 HB2 0.06 0.13 -0.07 -0.04 2.15 2.23 1u8vD1 GLN 163 HB3 0.07 -0.17 -0.00 -0.04 2.02 1.88 1u8vD1 GLN 163 HG2 0.03 0.14 -0.05 -0.04 2.40 2.48 1u8vD1 GLN 163 HG3 0.25 -0.08 -0.09 -0.04 2.39 2.43 1u8vD1 GLN 163 HE21 0.11 0.31 0.07 -0.04 6.97 7.42 1u8vD1 GLN 163 HE22 0.17 0.14 -0.27 -0.04 7.69 7.68 1u8vD1 LYS 164 H 0.02 0.04 0.14 -0.55 8.42 8.07 1u8vD1 LYS 164 HA 0.02 0.15 0.52 -0.75 4.32 4.26 1u8vD1 LYS 164 HB2 0.02 -0.09 0.15 -0.04 1.87 1.91 1u8vD1 LYS 164 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1u8vD1 LYS 164 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1u8vD1 LYS 164 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1u8vD1 LYS 164 HD2 0.01 0.15 -0.05 -0.04 1.69 1.76 1u8vD1 LYS 164 HD3 0.01 -0.08 0.08 -0.04 1.68 1.65 1u8vD1 LYS 164 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1u8vD1 LYS 164 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1u8vD1 ASP 165 H 0.04 0.02 -0.09 -0.55 8.40 7.83 1u8vD1 ASP 165 HA 0.04 0.28 0.86 -0.75 4.63 5.05 1u8vD1 ASP 165 HB2 0.02 0.04 0.01 -0.04 2.71 2.75 1u8vD1 ASP 165 HB3 0.03 -0.07 0.12 -0.04 2.70 2.74 1u8vD1 PRO 166 HA 0.16 0.16 0.26 -0.51 4.44 4.52 1u8vD1 PRO 166 HB2 0.13 0.03 0.01 -0.04 2.28 2.40 1u8vD1 PRO 166 HB3 0.11 0.08 0.05 -0.04 2.02 2.22 1u8vD1 PRO 166 HG2 0.06 0.00 -0.03 -0.04 2.03 2.02 1u8vD1 PRO 166 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 1u8vD1 PRO 166 HD2 0.05 0.03 0.18 -0.04 3.68 3.90 1u8vD1 PRO 166 HD3 0.05 0.32 0.08 -0.04 3.65 4.05 1u8vD1 ASP 167 H 0.08 0.02 -0.57 -0.55 8.40 7.39 1u8vD1 ASP 167 HA 0.14 0.33 0.70 -0.75 4.63 5.04 1u8vD1 ASP 167 HB2 0.05 -0.04 -0.07 -0.04 2.71 2.61 1u8vD1 ASP 167 HB3 0.06 -0.04 0.06 -0.04 2.70 2.74 1u8vD1 LEU 168 H 0.12 0.37 -0.28 -0.55 8.37 8.03 1u8vD1 LEU 168 HA -0.02 0.07 0.46 -0.75 4.35 4.11 1u8vD1 LEU 168 HB2 0.07 0.13 -0.04 -0.04 1.64 1.76 1u8vD1 LEU 168 HB3 -0.09 -0.17 -0.03 -0.04 1.64 1.31 1u8vD1 LEU 168 HG 0.04 0.05 -0.01 -0.04 1.64 1.67 1u8vD1 LEU 168 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1u8vD1 LEU 168 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1u8vD1 PHE 169 H 0.32 0.32 -0.23 -0.55 8.34 8.19 1u8vD1 PHE 169 HA 0.02 0.06 0.66 -0.75 4.62 4.61 1u8vD1 PHE 169 HB2 -0.25 0.02 0.06 -0.04 3.15 2.94 1u8vD1 PHE 169 HB3 0.02 0.06 0.10 -0.04 3.06 3.20 1u8vD1 PHE 169 HD2 -0.10 -0.03 -0.04 -0.04 7.28 7.06 1u8vD1 PHE 169 HE2 -0.07 0.08 -0.07 -0.04 7.38 7.28 1u8vD1 PHE 169 HZ -0.06 0.10 -0.03 -0.04 7.32 7.29 1u8vD1 LEU 170 H 0.16 0.09 0.15 -0.55 8.37 8.23 1u8vD1 LEU 170 HA 0.08 0.15 0.43 -0.75 4.35 4.25 1u8vD1 LEU 170 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.55 1u8vD1 LEU 170 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1u8vD1 LEU 170 HG -0.08 0.02 -0.22 -0.04 1.64 1.32 1u8vD1 LEU 170 HD13 -0.55 -0.01 -0.29 -0.04 0.93 0.04 1u8vD1 LEU 170 HD23 0.00 0.01 -0.38 -0.04 0.89 0.48 1u8vD1 ARG 171 H -0.00 0.47 0.37 -0.55 8.46 8.74 1u8vD1 ARG 171 HA -0.14 0.24 0.98 -0.75 4.34 4.66 1u8vD1 ARG 171 HB2 -0.57 -0.02 -0.06 -0.04 1.90 1.21 1u8vD1 ARG 171 HB3 -0.61 0.06 -0.23 -0.04 1.80 0.98 1u8vD1 ARG 171 HG2 -0.04 0.07 0.06 -0.04 1.67 1.72 1u8vD1 ARG 171 HG3 -0.13 -0.06 -0.44 -0.04 1.67 1.00 1u8vD1 ARG 171 HD2 -0.19 -0.02 -0.09 -0.04 3.22 2.88 1u8vD1 ARG 171 HD3 -0.12 0.13 -0.05 -0.04 3.22 3.14 1u8vD1 ILE 172 H -0.18 0.56 0.26 -0.55 8.25 8.34 1u8vD1 ILE 172 HA -0.10 0.12 0.76 -0.75 4.18 4.20 1u8vD1 ILE 172 HB -0.10 -0.01 0.20 -0.04 1.89 1.94 1u8vD1 ILE 172 HG12 -0.10 -0.03 -0.02 -0.04 1.49 1.31 1u8vD1 ILE 172 HG13 -0.08 -0.01 -0.07 -0.04 1.21 1.01 1u8vD1 ILE 172 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1u8vD1 ILE 172 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.77 1u8vD1 VAL 173 H -0.07 0.65 0.40 -0.55 8.24 8.67 1u8vD1 VAL 173 HA -0.06 0.20 0.90 -0.75 4.13 4.41 1u8vD1 VAL 173 HB -0.02 -0.03 0.04 -0.04 2.12 2.08 1u8vD1 VAL 173 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.73 1u8vD1 VAL 173 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.68 1u8vD1 GLU 174 H -0.04 0.26 0.25 -0.55 8.60 8.52 1u8vD1 GLU 174 HA -0.01 0.14 0.51 -0.75 4.29 4.18 1u8vD1 GLU 174 HB2 0.00 0.08 -0.19 -0.04 2.09 1.94 1u8vD1 GLU 174 HB3 0.02 -0.09 -0.03 -0.04 1.99 1.85 1u8vD1 GLU 174 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 1u8vD1 GLU 174 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 1u8vD1 LYS 175 H -0.01 0.23 0.11 -0.55 8.42 8.20 1u8vD1 LYS 175 HA -0.01 0.19 1.14 -0.75 4.32 4.88 1u8vD1 LYS 175 HB2 -0.02 -0.02 -0.01 -0.04 1.87 1.78 1u8vD1 LYS 175 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.85 1u8vD1 LYS 175 HG2 0.00 0.13 -0.18 -0.04 1.46 1.38 1u8vD1 LYS 175 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1u8vD1 LYS 175 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1u8vD1 LYS 175 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1u8vD1 LYS 175 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1u8vD1 LYS 175 HE3 0.00 0.08 -0.06 -0.04 2.99 2.97 1u8vD1 ARG 176 H 0.03 0.69 0.34 -0.55 8.46 8.97 1u8vD1 ARG 176 HA 0.03 0.19 0.88 -0.75 4.34 4.69 1u8vD1 ARG 176 HB2 0.17 -0.00 -0.01 -0.04 1.90 2.01 1u8vD1 ARG 176 HB3 0.06 -0.08 0.12 -0.04 1.80 1.85 1u8vD1 ARG 176 HG2 0.04 0.07 -0.20 -0.04 1.67 1.53 1u8vD1 ARG 176 HG3 0.07 -0.08 -0.49 -0.04 1.67 1.13 1u8vD1 ARG 176 HD2 0.03 0.03 -0.15 -0.04 3.22 3.09 1u8vD1 ARG 176 HD3 0.19 0.02 -0.26 -0.04 3.22 3.13 1u8vD1 GLU 177 H 0.03 0.15 0.17 -0.55 8.60 8.40 1u8vD1 GLU 177 HA 0.02 0.14 0.54 -0.75 4.29 4.24 1u8vD1 GLU 177 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1u8vD1 GLU 177 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 1u8vD1 GLU 177 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 1u8vD1 GLU 177 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1u8vD1 ASP 178 H 0.09 0.01 -0.18 -0.55 8.40 7.76 1u8vD1 ASP 178 HA 0.06 0.28 0.98 -0.75 4.63 5.20 1u8vD1 ASP 178 HB2 0.14 -0.01 0.14 -0.04 2.71 2.93 1u8vD1 ASP 178 HB3 0.06 0.02 -0.01 -0.04 2.70 2.73 1u8vD1 GLY 179 H 0.09 0.28 -0.18 -0.55 8.43 8.08 1u8vD1 GLY 179 HA2 -0.12 0.02 0.30 -0.51 4.01 3.70 1u8vD1 GLY 179 HA3 -0.30 0.14 0.49 -0.51 4.01 3.83 1u8vD1 ILE 180 H -0.47 0.63 0.33 -0.55 8.25 8.18 1u8vD1 ILE 180 HA -0.06 0.18 1.18 -0.75 4.18 4.72 1u8vD1 ILE 180 HB -0.14 0.04 0.14 -0.04 1.89 1.89 1u8vD1 ILE 180 HG12 -0.30 0.04 0.02 -0.04 1.49 1.21 1u8vD1 ILE 180 HG13 -0.35 -0.02 -0.22 -0.04 1.21 0.57 1u8vD1 ILE 180 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1u8vD1 ILE 180 HD13 -0.18 -0.00 -0.09 -0.04 0.88 0.57 1u8vD1 VAL 181 H -0.06 0.54 0.35 -0.55 8.24 8.53 1u8vD1 VAL 181 HA -0.06 0.34 0.85 -0.75 4.13 4.50 1u8vD1 VAL 181 HB 0.01 -0.10 0.07 -0.04 2.12 2.06 1u8vD1 VAL 181 HG13 0.02 0.02 -0.33 -0.04 0.97 0.64 1u8vD1 VAL 181 HG23 0.17 -0.00 -0.25 -0.04 0.95 0.82 1u8vD1 VAL 182 H -0.11 0.61 0.22 -0.55 8.24 8.41 1u8vD1 VAL 182 HA -0.09 0.26 1.24 -0.75 4.13 4.79 1u8vD1 VAL 182 HB -0.12 0.04 -0.06 -0.04 2.12 1.94 1u8vD1 VAL 182 HG13 -0.31 -0.01 -0.31 -0.04 0.97 0.29 1u8vD1 VAL 182 HG23 -0.27 0.03 -0.16 -0.04 0.95 0.50 1u8vD1 ARG 183 H -0.03 0.61 0.34 -0.55 8.46 8.82 1u8vD1 ARG 183 HA 0.07 0.25 0.99 -0.75 4.34 4.90 1u8vD1 ARG 183 HB2 0.02 -0.04 -0.17 -0.04 1.90 1.67 1u8vD1 ARG 183 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 1u8vD1 ARG 183 HG2 0.04 0.02 -0.10 -0.04 1.67 1.59 1u8vD1 ARG 183 HG3 0.05 0.01 0.19 -0.04 1.67 1.88 1u8vD1 ARG 183 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1u8vD1 ARG 183 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 1u8vD1 GLY 184 H 0.10 0.54 0.38 -0.55 8.43 8.90 1u8vD1 GLY 184 HA2 0.06 0.11 0.34 -0.51 4.01 4.01 1u8vD1 GLY 184 HA3 0.06 0.13 0.81 -0.51 4.01 4.50 1u8vD1 ALA 185 H 0.04 0.31 0.16 -0.55 8.40 8.37 1u8vD1 ALA 185 HA 0.22 0.21 0.80 -0.75 4.34 4.81 1u8vD1 ALA 185 HB3 -0.03 -0.01 -0.11 -0.04 1.41 1.22 1u8vD1 LYS 186 H 0.11 0.55 0.28 -0.55 8.42 8.81 1u8vD1 LYS 186 HA -0.01 0.20 0.79 -0.75 4.32 4.55 1u8vD1 LYS 186 HB2 0.12 -0.07 0.06 -0.04 1.87 1.94 1u8vD1 LYS 186 HB3 0.04 0.03 -0.12 -0.04 1.79 1.70 1u8vD1 LYS 186 HG2 0.08 -0.09 -0.37 -0.04 1.46 1.04 1u8vD1 LYS 186 HG3 0.04 0.02 -0.22 -0.04 1.46 1.25 1u8vD1 LYS 186 HD2 -0.00 -0.00 -0.61 -0.04 1.69 1.04 1u8vD1 LYS 186 HD3 -0.01 0.05 -0.18 -0.04 1.68 1.50 1u8vD1 LYS 186 HE2 -0.13 -0.11 -0.15 -0.04 2.99 2.56 1u8vD1 LYS 186 HE3 -0.10 0.16 -0.08 -0.04 2.99 2.92 1u8vD1 ALA 187 H -0.08 0.56 0.21 -0.55 8.40 8.54 1u8vD1 ALA 187 HA -0.20 0.04 0.82 -0.75 4.34 4.25 1u8vD1 ALA 187 HB3 -0.59 0.01 -0.06 -0.04 1.41 0.73 1u8vD1 HIS 188 H -0.26 0.09 0.04 -0.55 8.41 7.73 1u8vD1 HIS 188 HA -0.03 -0.04 0.27 -0.75 4.63 4.07 1u8vD1 HIS 188 HB2 0.01 0.15 0.13 -0.04 3.26 3.51 1u8vD1 HIS 188 HB3 -0.00 -0.03 0.14 -0.04 3.20 3.27 1u8vD1 HIS 188 HD2 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1u8vD1 HIS 188 HE1 -0.07 0.11 -0.07 -0.04 7.75 7.68 1u8vD1 GLN 189 H -0.00 0.61 0.03 -0.55 8.47 8.57 1u8vD1 GLN 189 HA 0.07 0.18 0.42 -0.75 4.36 4.28 1u8vD1 GLN 189 HB2 0.03 -0.03 0.12 -0.04 2.15 2.23 1u8vD1 GLN 189 HB3 0.06 0.02 -0.08 -0.04 2.02 1.98 1u8vD1 GLN 189 HG2 0.03 0.05 -0.35 -0.04 2.40 2.09 1u8vD1 GLN 189 HG3 0.08 -0.02 -0.11 -0.04 2.39 2.31 1u8vD1 GLN 189 HE21 0.08 -0.32 0.06 -0.04 6.97 6.75 1u8vD1 GLN 189 HE22 0.05 0.25 -0.13 -0.04 7.69 7.82 1u8vD1 THR 190 H 0.06 0.24 0.29 -0.55 8.28 8.32 1u8vD1 THR 190 HA 0.03 0.29 0.57 -0.75 4.39 4.53 1u8vD1 THR 190 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 1u8vD1 THR 190 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 1u8vD1 GLY 191 H 0.04 0.45 0.29 -0.55 8.43 8.66 1u8vD1 GLY 191 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 1u8vD1 GLY 191 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 1u8vD1 SER 192 H 0.01 0.35 -0.56 -0.55 8.46 7.71 1u8vD1 SER 192 HA -0.08 0.08 0.32 -0.75 4.49 4.06 1u8vD1 SER 192 HB2 0.08 0.00 -0.08 -0.04 3.95 3.91 1u8vD1 SER 192 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 1u8vD1 ILE 193 H -0.03 0.04 -0.27 -0.55 8.25 7.43 1u8vD1 ILE 193 HA -0.24 0.12 0.21 -0.75 4.18 3.51 1u8vD1 ILE 193 HB -0.07 -0.08 -0.06 -0.04 1.89 1.64 1u8vD1 ILE 193 HG12 -0.27 0.06 -0.10 -0.04 1.49 1.13 1u8vD1 ILE 193 HG13 -0.10 -0.06 -0.14 -0.04 1.21 0.87 1u8vD1 ILE 193 HG23 -0.52 0.02 -0.24 -0.04 0.93 0.15 1u8vD1 ILE 193 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 1u8vD1 ASN 194 H 0.02 0.08 -0.54 -0.55 8.53 7.53 1u8vD1 ASN 194 HA 0.17 0.35 1.04 -0.75 4.76 5.56 1u8vD1 ASN 194 HB2 0.29 0.01 0.11 -0.04 2.88 3.25 1u8vD1 ASN 194 HB3 0.37 -0.02 -0.16 -0.04 2.79 2.94 1u8vD1 ASN 194 HD21 0.16 -0.03 -0.11 -0.04 7.03 7.02 1u8vD1 ASN 194 HD22 0.32 0.02 -0.02 -0.04 7.74 8.02 1u8vD1 SER 195 H -0.02 0.38 -0.38 -0.55 8.46 7.89 1u8vD1 SER 195 HA 0.02 0.05 0.80 -0.75 4.49 4.60 1u8vD1 SER 195 HB2 -0.05 0.01 0.04 -0.04 3.95 3.91 1u8vD1 SER 195 HB3 -0.08 -0.00 -0.05 -0.04 3.93 3.75 1u8vD1 HIS 196 H 0.16 0.37 0.31 -0.55 8.41 8.69 1u8vD1 HIS 196 HA 0.17 0.13 0.69 -0.75 4.63 4.87 1u8vD1 HIS 196 HB2 0.14 0.04 0.11 -0.04 3.26 3.51 1u8vD1 HIS 196 HB3 0.15 -0.02 0.04 -0.04 3.20 3.33 1u8vD1 HIS 196 HD2 0.13 0.03 -0.05 -0.04 6.97 7.04 1u8vD1 HIS 196 HE1 0.38 0.06 0.08 -0.04 7.75 8.23 1u8vD1 GLU 197 H 0.20 0.43 0.28 -0.55 8.60 8.97 1u8vD1 GLU 197 HA 0.31 0.12 0.83 -0.75 4.29 4.80 1u8vD1 GLU 197 HB2 0.31 -0.03 -0.11 -0.04 2.09 2.22 1u8vD1 GLU 197 HB3 0.39 0.06 -0.07 -0.04 1.99 2.33 1u8vD1 GLU 197 HG2 0.32 0.09 -0.38 -0.04 2.34 2.33 1u8vD1 GLU 197 HG3 0.33 -0.00 -0.24 -0.04 2.34 2.39 1u8vD1 HIS 198 H 0.36 0.65 0.28 -0.55 8.41 9.17 1u8vD1 HIS 198 HA 0.12 0.15 0.91 -0.75 4.63 5.06 1u8vD1 HIS 198 HB2 0.19 -0.00 -0.03 -0.04 3.26 3.38 1u8vD1 HIS 198 HB3 0.12 0.03 -0.11 -0.04 3.20 3.19 1u8vD1 HIS 198 HD2 0.09 -0.07 -0.48 -0.04 6.97 6.47 1u8vD1 HIS 198 HE1 -0.03 -0.12 -0.14 -0.04 7.75 7.42 1u8vD1 ILE 199 H 0.10 0.71 0.13 -0.55 8.25 8.64 1u8vD1 ILE 199 HA 0.05 0.27 0.95 -0.75 4.18 4.69 1u8vD1 ILE 199 HB 0.32 -0.03 -0.14 -0.04 1.89 2.00 1u8vD1 ILE 199 HG12 0.08 0.00 -0.22 -0.04 1.49 1.32 1u8vD1 ILE 199 HG13 0.30 0.12 -0.10 -0.04 1.21 1.48 1u8vD1 ILE 199 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.79 1u8vD1 ILE 199 HD13 0.38 -0.02 -0.17 -0.04 0.88 1.02 1u8vD1 ILE 200 H -0.41 0.67 0.32 -0.55 8.25 8.28 1u8vD1 ILE 200 HA -0.23 0.26 0.88 -0.75 4.18 4.34 1u8vD1 ILE 200 HB -1.49 -0.06 0.06 -0.04 1.89 0.35 1u8vD1 ILE 200 HG12 -0.70 -0.03 -0.18 -0.04 1.49 0.54 1u8vD1 ILE 200 HG13 -0.25 0.08 -0.08 -0.04 1.21 0.92 1u8vD1 ILE 200 HG23 -0.42 0.02 -0.24 -0.04 0.93 0.25 1u8vD1 ILE 200 HD13 0.01 -0.01 -0.39 -0.04 0.88 0.45 1u8vD1 MET 201 H -0.19 0.61 0.36 -0.55 8.47 8.70 1u8vD1 MET 201 HA -0.12 0.09 0.76 -0.75 4.52 4.50 1u8vD1 MET 201 HB2 -0.22 -0.02 -0.04 -0.04 2.15 1.82 1u8vD1 MET 201 HB3 -0.10 0.01 0.03 -0.04 2.03 1.93 1u8vD1 MET 201 HG2 -0.12 -0.01 -0.11 -0.04 2.63 2.35 1u8vD1 MET 201 HG3 -0.21 -0.06 -0.71 -0.04 2.56 1.54 1u8vD1 MET 201 HE3 -1.06 -0.00 -0.17 -0.04 2.10 0.84 1u8vD1 PRO 202 HA 0.04 0.13 0.67 -0.51 4.44 4.77 1u8vD1 PRO 202 HB2 0.06 -0.03 0.08 -0.04 2.28 2.34 1u8vD1 PRO 202 HB3 0.05 0.19 0.26 -0.04 2.02 2.48 1u8vD1 PRO 202 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 1u8vD1 PRO 202 HG3 0.03 -0.09 0.03 -0.04 2.03 1.96 1u8vD1 PRO 202 HD2 -0.03 0.02 0.18 -0.04 3.68 3.81 1u8vD1 PRO 202 HD3 -0.03 0.28 0.06 -0.04 3.65 3.92 1u8vD1 THR 203 H 0.12 0.09 0.24 -0.55 8.28 8.18 1u8vD1 THR 203 HA 0.08 0.20 0.72 -0.75 4.39 4.63 1u8vD1 THR 203 HB 0.09 0.27 0.15 -0.04 4.32 4.79 1u8vD1 THR 203 HG23 0.22 -0.02 -0.02 -0.04 1.22 1.37 1u8vD1 ILE 204 H 0.07 0.19 0.02 -0.55 8.25 7.98 1u8vD1 ILE 204 HA 0.06 0.14 0.74 -0.75 4.18 4.37 1u8vD1 ILE 204 HB 0.08 0.09 -0.15 -0.04 1.89 1.88 1u8vD1 ILE 204 HG12 -0.01 0.30 -0.04 -0.04 1.49 1.70 1u8vD1 ILE 204 HG13 0.02 -0.17 0.15 -0.04 1.21 1.17 1u8vD1 ILE 204 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1u8vD1 ILE 204 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 1u8vD1 ALA 205 H 0.03 0.13 0.08 -0.55 8.40 8.09 1u8vD1 ALA 205 HA 0.03 -0.09 0.46 -0.75 4.34 3.99 1u8vD1 ALA 205 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1u8vD1 MET 206 H 0.06 0.18 0.21 -0.55 8.47 8.38 1u8vD1 MET 206 HA -0.02 0.17 0.91 -0.75 4.52 4.82 1u8vD1 MET 206 HB2 0.12 -0.03 0.05 -0.04 2.15 2.25 1u8vD1 MET 206 HB3 0.04 0.00 -0.01 -0.04 2.03 2.02 1u8vD1 MET 206 HG2 0.05 0.06 -0.12 -0.04 2.63 2.57 1u8vD1 MET 206 HG3 0.08 -0.03 -0.16 -0.04 2.56 2.41 1u8vD1 MET 206 HE3 0.04 0.02 0.01 -0.04 2.10 2.13 1u8vD1 THR 207 H -0.05 0.11 0.12 -0.55 8.28 7.91 1u8vD1 THR 207 HA -0.02 0.25 0.79 -0.75 4.39 4.66 1u8vD1 THR 207 HB -0.10 -0.00 0.17 -0.04 4.32 4.35 1u8vD1 THR 207 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.16 1u8vD1 GLU 208 H -0.39 0.21 0.15 -0.55 8.60 8.02 1u8vD1 GLU 208 HA -1.30 0.09 0.43 -0.75 4.29 2.76 1u8vD1 GLU 208 HB2 -0.66 0.04 0.16 -0.04 2.09 1.58 1u8vD1 GLU 208 HB3 -0.28 -0.00 0.15 -0.04 1.99 1.81 1u8vD1 GLU 208 HG2 -0.17 0.02 -0.17 -0.04 2.34 1.97 1u8vD1 GLU 208 HG3 -0.25 0.01 0.11 -0.04 2.34 2.18 1u8vD1 ALA 209 H -0.17 0.06 -0.17 -0.55 8.40 7.58 1u8vD1 ALA 209 HA -0.07 0.15 0.43 -0.75 4.34 4.09 1u8vD1 ALA 209 HB3 -0.06 0.02 0.05 -0.04 1.41 1.37 1u8vD1 ASP 210 H -0.10 0.33 -0.60 -0.55 8.40 7.48 1u8vD1 ASP 210 HA 0.13 0.21 0.78 -0.75 4.63 4.99 1u8vD1 ASP 210 HB2 -0.03 0.02 0.11 -0.04 2.71 2.76 1u8vD1 ASP 210 HB3 -0.00 0.02 0.19 -0.04 2.70 2.87 1u8vD1 LYS 211 H -0.04 0.49 -0.26 -0.55 8.42 8.07 1u8vD1 LYS 211 HA 0.11 -0.03 0.18 -0.75 4.32 3.83 1u8vD1 LYS 211 HB2 0.15 0.07 0.23 -0.04 1.87 2.28 1u8vD1 LYS 211 HB3 0.03 0.02 0.24 -0.04 1.79 2.03 1u8vD1 LYS 211 HG2 -0.01 0.02 0.09 -0.04 1.46 1.52 1u8vD1 LYS 211 HG3 0.01 -0.00 -0.13 -0.04 1.46 1.30 1u8vD1 LYS 211 HD2 0.07 -0.00 0.06 -0.04 1.69 1.77 1u8vD1 LYS 211 HD3 0.03 -0.02 0.12 -0.04 1.68 1.77 1u8vD1 LYS 211 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.97 1u8vD1 LYS 211 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1u8vD1 ASP 212 H -0.03 0.16 -0.27 -0.55 8.40 7.71 1u8vD1 ASP 212 HA -0.09 0.08 0.50 -0.75 4.63 4.37 1u8vD1 ASP 212 HB2 -0.35 0.01 0.03 -0.04 2.71 2.36 1u8vD1 ASP 212 HB3 -0.30 0.09 0.14 -0.04 2.70 2.58 1u8vD1 TYR 213 H 0.09 0.43 -0.31 -0.55 8.29 7.95 1u8vD1 TYR 213 HA 0.00 0.30 0.77 -0.75 4.56 4.88 1u8vD1 TYR 213 HB2 -0.07 0.05 0.11 -0.04 3.06 3.11 1u8vD1 TYR 213 HB3 -0.03 -0.04 0.13 -0.04 2.98 3.01 1u8vD1 TYR 213 HD2 0.00 0.05 -0.18 -0.04 7.15 6.99 1u8vD1 TYR 213 HE2 0.02 0.17 -0.06 -0.04 6.85 6.95 1u8vD1 ALA 214 H 0.06 0.38 -0.32 -0.55 8.40 7.97 1u8vD1 ALA 214 HA 0.06 0.10 0.60 -0.75 4.34 4.35 1u8vD1 ALA 214 HB3 0.08 -0.01 -0.05 -0.04 1.41 1.39 1u8vD1 VAL 215 H 0.02 0.47 0.03 -0.55 8.24 8.22 1u8vD1 VAL 215 HA -0.03 0.24 0.77 -0.75 4.13 4.36 1u8vD1 VAL 215 HB -0.01 -0.00 -0.38 -0.04 2.12 1.68 1u8vD1 VAL 215 HG13 0.04 0.03 -0.25 -0.04 0.97 0.74 1u8vD1 VAL 215 HG23 0.09 -0.00 -0.17 -0.04 0.95 0.83 1u8vD1 SER 216 H -0.04 0.47 0.28 -0.55 8.46 8.62 1u8vD1 SER 216 HA -0.18 0.28 0.56 -0.75 4.49 4.39 1u8vD1 SER 216 HB2 -0.05 0.01 0.01 -0.04 3.95 3.88 1u8vD1 SER 216 HB3 -0.02 -0.16 -0.09 -0.04 3.93 3.62 1u8vD1 PHE 217 H -0.45 0.46 0.31 -0.55 8.34 8.11 1u8vD1 PHE 217 HA -0.76 0.14 0.74 -0.75 4.62 3.98 1u8vD1 PHE 217 HB2 -0.33 0.15 0.08 -0.04 3.15 3.01 1u8vD1 PHE 217 HB3 -0.30 -0.02 -0.11 -0.04 3.06 2.58 1u8vD1 PHE 217 HD2 -0.14 0.01 -0.49 -0.04 7.28 6.62 1u8vD1 PHE 217 HE2 -0.10 0.01 -0.29 -0.04 7.38 6.97 1u8vD1 PHE 217 HZ -0.69 -0.01 -0.24 -0.04 7.32 6.33 1u8vD1 ALA 218 H -0.27 0.49 0.30 -0.55 8.40 8.37 1u8vD1 ALA 218 HA 0.08 0.24 1.03 -0.75 4.34 4.93 1u8vD1 ALA 218 HB3 -0.20 -0.02 0.02 -0.04 1.41 1.17 1u8vD1 CYS 219 H 0.25 0.56 0.32 -0.55 8.50 9.08 1u8vD1 CYS 219 HA 0.14 0.17 0.77 -0.75 4.58 4.91 1u8vD1 CYS 219 HB2 0.14 0.04 0.07 -0.04 2.97 3.17 1u8vD1 CYS 219 HB3 0.20 0.03 -0.20 -0.04 2.97 2.96 1u8vD1 PRO 220 HA 0.25 0.19 0.68 -0.51 4.44 5.04 1u8vD1 PRO 220 HB2 0.13 -0.12 0.01 -0.04 2.28 2.26 1u8vD1 PRO 220 HB3 0.17 0.11 0.13 -0.04 2.02 2.40 1u8vD1 PRO 220 HG2 0.11 0.05 0.09 -0.04 2.03 2.23 1u8vD1 PRO 220 HG3 0.16 0.08 0.08 -0.04 2.03 2.31 1u8vD1 PRO 220 HD2 0.11 0.09 0.23 -0.04 3.68 4.08 1u8vD1 PRO 220 HD3 0.13 0.17 0.21 -0.04 3.65 4.12 1u8vD1 SER 221 H 0.23 0.75 0.22 -0.55 8.46 9.11 1u8vD1 SER 221 HA 0.16 0.05 0.23 -0.75 4.49 4.18 1u8vD1 SER 221 HB2 0.17 0.06 0.00 -0.04 3.95 4.14 1u8vD1 SER 221 HB3 0.14 -0.00 -0.02 -0.04 3.93 4.00 1u8vD1 ASP 222 H 0.12 0.01 -0.49 -0.55 8.40 7.49 1u8vD1 ASP 222 HA 0.04 0.28 0.81 -0.75 4.63 5.00 1u8vD1 ASP 222 HB2 0.07 0.08 0.02 -0.04 2.71 2.85 1u8vD1 ASP 222 HB3 0.09 -0.05 -0.28 -0.04 2.70 2.41 1u8vD1 ALA 223 H 0.06 0.42 -0.24 -0.55 8.40 8.10 1u8vD1 ALA 223 HA 0.07 -0.03 0.49 -0.75 4.34 4.11 1u8vD1 ALA 223 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1u8vD1 ASP 224 H 0.06 0.07 0.18 -0.55 8.40 8.17 1u8vD1 ASP 224 HA 0.05 0.04 0.44 -0.75 4.63 4.40 1u8vD1 ASP 224 HB2 0.05 0.01 0.18 -0.04 2.71 2.91 1u8vD1 ASP 224 HB3 0.06 -0.03 0.19 -0.04 2.70 2.87 1u8vD1 GLY 225 H 0.07 0.13 0.19 -0.55 8.43 8.27 1u8vD1 GLY 225 HA2 0.10 -0.01 0.31 -0.51 4.01 3.91 1u8vD1 GLY 225 HA3 0.07 0.23 0.59 -0.51 4.01 4.39 1u8vD1 LEU 226 H 0.02 0.54 -0.05 -0.55 8.37 8.33 1u8vD1 LEU 226 HA -0.29 0.29 0.89 -0.75 4.35 4.49 1u8vD1 LEU 226 HB2 -0.17 -0.09 -0.17 -0.04 1.64 1.17 1u8vD1 LEU 226 HB3 -0.10 0.11 -0.01 -0.04 1.64 1.60 1u8vD1 LEU 226 HG -0.37 0.01 -0.24 -0.04 1.64 1.01 1u8vD1 LEU 226 HD13 -1.16 0.05 -0.13 -0.04 0.93 -0.36 1u8vD1 LEU 226 HD23 -0.31 -0.03 -0.18 -0.04 0.89 0.33 1u8vD1 PHE 227 H -0.52 0.45 0.37 -0.55 8.34 8.08 1u8vD1 PHE 227 HA -0.09 0.21 0.79 -0.75 4.62 4.78 1u8vD1 PHE 227 HB2 0.19 0.01 0.10 -0.04 3.15 3.41 1u8vD1 PHE 227 HB3 0.07 0.06 -0.12 -0.04 3.06 3.03 1u8vD1 PHE 227 HD2 0.06 0.04 -0.35 -0.04 7.28 6.99 1u8vD1 PHE 227 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.15 1u8vD1 PHE 227 HZ -0.06 -0.02 -0.09 -0.04 7.32 7.11 1u8vD1 MET 228 H 0.16 0.73 0.41 -0.55 8.47 9.22 1u8vD1 MET 228 HA -0.07 0.30 1.19 -0.75 4.52 5.19 1u8vD1 MET 228 HB2 -0.10 0.05 0.09 -0.04 2.15 2.15 1u8vD1 MET 228 HB3 -0.05 -0.10 -0.14 -0.04 2.03 1.71 1u8vD1 MET 228 HG2 -0.07 -0.10 -0.26 -0.04 2.63 2.17 1u8vD1 MET 228 HG3 -0.14 0.05 -0.24 -0.04 2.56 2.19 1u8vD1 MET 228 HE3 0.01 0.03 -0.23 -0.04 2.10 1.86 1u8vD1 ILE 229 H 0.01 0.63 0.32 -0.55 8.25 8.66 1u8vD1 ILE 229 HA 0.15 0.19 0.99 -0.75 4.18 4.76 1u8vD1 ILE 229 HB 0.02 -0.05 0.23 -0.04 1.89 2.04 1u8vD1 ILE 229 HG12 0.19 0.01 -0.08 -0.04 1.49 1.56 1u8vD1 ILE 229 HG13 0.26 -0.03 -0.28 -0.04 1.21 1.12 1u8vD1 ILE 229 HG23 0.03 0.02 -0.04 -0.04 0.93 0.90 1u8vD1 ILE 229 HD13 0.12 -0.00 -0.06 -0.04 0.88 0.90 1u8vD1 TYR 230 H 0.15 0.49 0.26 -0.55 8.29 8.63 1u8vD1 TYR 230 HA -0.05 0.04 0.52 -0.75 4.56 4.32 1u8vD1 TYR 230 HB2 -0.07 0.00 0.07 -0.04 3.06 3.02 1u8vD1 TYR 230 HB3 -0.10 -0.04 0.21 -0.04 2.98 3.02 1u8vD1 TYR 230 HD2 -0.14 -0.09 -0.12 -0.04 7.15 6.76 1u8vD1 TYR 230 HE2 -0.01 -0.06 -0.08 -0.04 6.85 6.66 1u8vD1 GLY 231 H -0.52 0.61 0.42 -0.55 8.43 8.39 1u8vD1 GLY 231 HA2 -0.29 0.09 0.91 -0.51 4.01 4.21 1u8vD1 GLY 231 HA3 -0.29 -0.02 0.32 -0.51 4.01 3.51 1u8vD1 ARG 232 H -0.20 0.09 0.15 -0.55 8.46 7.94 1u8vD1 ARG 232 HA -0.05 0.06 0.46 -0.75 4.34 4.06 1u8vD1 ARG 232 HB2 -0.02 0.00 0.05 -0.04 1.90 1.90 1u8vD1 ARG 232 HB3 0.07 0.01 0.06 -0.04 1.80 1.90 1u8vD1 ARG 232 HG2 0.04 0.00 0.00 -0.04 1.67 1.67 1u8vD1 ARG 232 HG3 -0.07 0.01 0.07 -0.04 1.67 1.64 1u8vD1 ARG 232 HD2 0.06 0.01 0.02 -0.04 3.22 3.26 1u8vD1 ARG 232 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 1u8vD1 GLN 233 H 0.12 0.14 0.24 -0.55 8.47 8.42 1u8vD1 GLN 233 HA 0.01 0.21 0.83 -0.75 4.36 4.65 1u8vD1 GLN 233 HB2 0.10 -0.06 0.10 -0.04 2.15 2.24 1u8vD1 GLN 233 HB3 0.05 0.11 0.11 -0.04 2.02 2.25 1u8vD1 GLN 233 HG2 -0.00 0.05 0.08 -0.04 2.40 2.49 1u8vD1 GLN 233 HG3 0.00 -0.00 -0.11 -0.04 2.39 2.24 1u8vD1 GLN 233 HE21 0.05 0.28 0.21 -0.04 6.97 7.47 1u8vD1 GLN 233 HE22 0.02 -0.10 0.12 -0.04 7.69 7.69 1u8vD1 SER 234 H 0.03 0.20 0.10 -0.55 8.46 8.24 1u8vD1 SER 234 HA 0.04 -0.01 0.52 -0.75 4.49 4.30 1u8vD1 SER 234 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 1u8vD1 SER 234 HB3 0.02 0.07 -0.04 -0.04 3.93 3.94 1u8vD1 CYS 235 H 0.05 0.14 0.23 -0.55 8.50 8.37 1u8vD1 CYS 235 HA 0.05 -0.00 0.37 -0.75 4.58 4.25 1u8vD1 CYS 235 HB2 0.03 0.15 0.03 -0.04 2.97 3.13 1u8vD1 CYS 235 HB3 0.03 0.01 0.24 -0.04 2.97 3.21 1u8vD1 ASP 236 H 0.10 0.49 -0.21 -0.55 8.40 8.23 1u8vD1 ASP 236 HA 0.11 0.12 0.27 -0.75 4.63 4.38 1u8vD1 ASP 236 HB2 0.24 0.02 0.03 -0.04 2.71 2.95 1u8vD1 ASP 236 HB3 0.20 -0.00 0.17 -0.04 2.70 3.02 1u8vD1 THR 237 H 0.11 0.09 -0.12 -0.55 8.28 7.81 1u8vD1 THR 237 HA 0.08 0.10 0.36 -0.75 4.39 4.17 1u8vD1 THR 237 HB 0.02 0.03 0.11 -0.04 4.32 4.43 1u8vD1 THR 237 HG23 0.08 0.01 0.01 -0.04 1.22 1.28 1u8vD1 ARG 238 H 0.05 0.43 -0.46 -0.55 8.46 7.93 1u8vD1 ARG 238 HA 0.02 0.02 0.56 -0.75 4.34 4.18 1u8vD1 ARG 238 HB2 0.03 0.18 0.07 -0.04 1.90 2.14 1u8vD1 ARG 238 HB3 0.02 -0.08 -0.03 -0.04 1.80 1.67 1u8vD1 ARG 238 HG2 0.03 -0.07 0.03 -0.04 1.67 1.61 1u8vD1 ARG 238 HG3 0.03 -0.02 0.08 -0.04 1.67 1.73 1u8vD1 ARG 238 HD2 0.02 0.13 0.05 -0.04 3.22 3.38 1u8vD1 ARG 238 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.10 1u8vD1 LYS 239 H 0.05 0.48 -0.17 -0.55 8.42 8.24 1u8vD1 LYS 239 HA 0.02 0.04 0.41 -0.75 4.32 4.05 1u8vD1 LYS 239 HB2 0.07 0.01 -0.03 -0.04 1.87 1.87 1u8vD1 LYS 239 HB3 0.04 0.05 -0.08 -0.04 1.79 1.76 1u8vD1 LYS 239 HG2 0.05 0.05 0.03 -0.04 1.46 1.55 1u8vD1 LYS 239 HG3 0.05 -0.09 0.05 -0.04 1.46 1.43 1u8vD1 LYS 239 HD2 0.10 0.02 0.12 -0.04 1.69 1.89 1u8vD1 LYS 239 HD3 0.10 0.09 0.08 -0.04 1.68 1.90 1u8vD1 LYS 239 HE2 0.10 -0.06 -0.03 -0.04 2.99 2.95 1u8vD1 LYS 239 HE3 0.07 0.08 -0.01 -0.04 2.99 3.09 1u8vD1 MET 240 H 0.02 0.34 -0.52 -0.55 8.47 7.76 1u8vD1 MET 240 HA -0.04 0.12 0.64 -0.75 4.52 4.49 1u8vD1 MET 240 HB2 -0.01 0.12 0.06 -0.04 2.15 2.27 1u8vD1 MET 240 HB3 -0.04 -0.04 0.11 -0.04 2.03 2.02 1u8vD1 MET 240 HG2 0.04 -0.04 -0.04 -0.04 2.63 2.55 1u8vD1 MET 240 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.47 1u8vD1 MET 240 HE3 -0.13 0.00 0.02 -0.04 2.10 1.95 1u8vD1 GLU 241 H 0.00 0.50 -0.28 -0.55 8.60 8.28 1u8vD1 GLU 241 HA -0.01 0.01 0.52 -0.75 4.29 4.07 1u8vD1 GLU 241 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 1u8vD1 GLU 241 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 1u8vD1 GLU 241 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1u8vD1 GLU 241 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 1u8vD1 GLU 242 H -0.00 0.07 0.17 -0.55 8.60 8.29 1u8vD1 GLU 242 HA -0.01 0.07 0.38 -0.75 4.29 3.98 1u8vD1 GLU 242 HB2 -0.01 0.02 0.18 -0.04 2.09 2.23 1u8vD1 GLU 242 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 1u8vD1 GLU 242 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1u8vD1 GLU 242 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1u8vD1 GLY 243 H -0.01 0.14 0.19 -0.55 8.43 8.21 1u8vD1 GLY 243 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 1u8vD1 GLY 243 HA3 0.00 0.00 0.44 -0.51 4.01 3.94 1u8vD1 ALA 244 H -0.00 0.53 -0.24 -0.55 8.40 8.15 1u8vD1 ALA 244 HA 0.00 -0.15 0.22 -0.75 4.34 3.66 1u8vD1 ALA 244 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1u8vD1 ASP 245 H 0.00 -0.14 0.02 -0.55 8.40 7.73 1u8vD1 ASP 245 HA -0.01 0.19 0.61 -0.75 4.63 4.68 1u8vD1 ASP 245 HB2 -0.01 0.23 -0.17 -0.04 2.71 2.72 1u8vD1 ASP 245 HB3 -0.01 -0.17 0.12 -0.04 2.70 2.60 1u8vD1 ILE 246 H -0.01 0.20 0.14 -0.55 8.25 8.03 1u8vD1 ILE 246 HA -0.01 0.15 0.36 -0.75 4.18 3.93 1u8vD1 ILE 246 HB -0.05 -0.09 0.14 -0.04 1.89 1.85 1u8vD1 ILE 246 HG12 -0.04 0.05 0.03 -0.04 1.49 1.48 1u8vD1 ILE 246 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.17 1u8vD1 ILE 246 HG23 -0.11 0.03 -0.18 -0.04 0.93 0.62 1u8vD1 ILE 246 HD13 -0.08 0.01 0.00 -0.04 0.88 0.77 1u8vD1 ASP 247 H -0.01 -0.04 -0.15 -0.55 8.40 7.66 1u8vD1 ASP 247 HA -0.01 0.20 0.31 -0.75 4.63 4.38 1u8vD1 ASP 247 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 1u8vD1 ASP 247 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 1u8vD1 LEU 248 H 0.01 0.21 -0.65 -0.55 8.37 7.39 1u8vD1 LEU 248 HA 0.02 0.09 0.55 -0.75 4.35 4.26 1u8vD1 LEU 248 HB2 0.02 0.12 -0.20 -0.04 1.64 1.54 1u8vD1 LEU 248 HB3 0.03 0.09 -0.16 -0.04 1.64 1.56 1u8vD1 LEU 248 HG 0.01 -0.25 -0.26 -0.04 1.64 1.11 1u8vD1 LEU 248 HD13 0.01 0.05 -0.17 -0.04 0.93 0.77 1u8vD1 LEU 248 HD23 0.02 0.03 -0.30 -0.04 0.89 0.61 1u8vD1 GLY 249 H 0.03 0.32 -0.26 -0.55 8.43 7.97 1u8vD1 GLY 249 HA2 0.08 0.01 0.01 -0.51 4.01 3.60 1u8vD1 GLY 249 HA3 0.03 0.15 0.34 -0.51 4.01 4.02 1u8vD1 ASN 250 H 0.07 0.59 -0.40 -0.55 8.53 8.24 1u8vD1 ASN 250 HA 0.14 0.08 0.68 -0.75 4.76 4.91 1u8vD1 ASN 250 HB2 0.22 0.01 -0.03 -0.04 2.88 3.05 1u8vD1 ASN 250 HB3 0.12 0.07 0.19 -0.04 2.79 3.13 1u8vD1 ASN 250 HD21 0.37 0.36 -0.02 -0.04 7.03 7.70 1u8vD1 ASN 250 HD22 0.25 -0.02 -0.05 -0.04 7.74 7.89 1u8vD1 LYS 251 H 0.01 0.16 -0.07 -0.55 8.42 7.97 1u8vD1 LYS 251 HA -0.00 0.10 0.30 -0.75 4.32 3.96 1u8vD1 LYS 251 HB2 -0.01 0.01 0.03 -0.04 1.87 1.85 1u8vD1 LYS 251 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 1u8vD1 LYS 251 HG2 -0.06 0.03 -0.23 -0.04 1.46 1.16 1u8vD1 LYS 251 HG3 -0.02 0.05 -0.00 -0.04 1.46 1.44 1u8vD1 LYS 251 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 1u8vD1 LYS 251 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.53 1u8vD1 LYS 251 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1u8vD1 LYS 251 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1u8vD1 GLN 252 H -0.20 0.02 -0.14 -0.55 8.47 7.61 1u8vD1 GLN 252 HA -0.24 0.13 0.36 -0.75 4.36 3.85 1u8vD1 GLN 252 HB2 -1.48 0.04 -0.01 -0.04 2.15 0.66 1u8vD1 GLN 252 HB3 -0.86 0.01 -0.01 -0.04 2.02 1.12 1u8vD1 GLN 252 HG2 -0.27 -0.05 0.02 -0.04 2.40 2.06 1u8vD1 GLN 252 HG3 -0.32 0.03 -0.01 -0.04 2.39 2.04 1u8vD1 GLN 252 HE21 -0.10 0.00 -0.07 -0.04 6.97 6.77 1u8vD1 GLN 252 HE22 -0.20 0.03 -0.01 -0.04 7.69 7.46 1u8vD1 PHE 253 H -0.06 0.11 -0.20 -0.55 8.34 7.64 1u8vD1 PHE 253 HA 0.08 0.28 0.91 -0.75 4.62 5.14 1u8vD1 PHE 253 HB2 0.08 0.11 -0.05 -0.04 3.15 3.26 1u8vD1 PHE 253 HB3 0.09 -0.05 -0.04 -0.04 3.06 3.01 1u8vD1 PHE 253 HD2 0.07 0.05 -0.17 -0.04 7.28 7.19 1u8vD1 PHE 253 HE2 0.03 0.07 -0.07 -0.04 7.38 7.37 1u8vD1 PHE 253 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.23 1u8vD1 GLY 254 H 0.25 0.42 0.04 -0.55 8.43 8.60 1u8vD1 GLY 254 HA2 0.14 0.08 0.39 -0.51 4.01 4.10 1u8vD1 GLY 254 HA3 0.13 0.05 0.16 -0.51 4.01 3.85 1u8vD1 GLY 255 H 0.09 0.25 0.10 -0.55 8.43 8.33 1u8vD1 GLY 255 HA2 0.09 0.12 0.74 -0.51 4.01 4.45 1u8vD1 GLY 255 HA3 0.07 0.01 0.42 -0.51 4.01 4.00 1u8vD1 GLN 256 H 0.09 0.11 0.19 -0.55 8.47 8.31 1u8vD1 GLN 256 HA 0.05 0.25 0.89 -0.75 4.36 4.79 1u8vD1 GLN 256 HB2 0.15 -0.05 0.11 -0.04 2.15 2.32 1u8vD1 GLN 256 HB3 0.11 0.07 0.12 -0.04 2.02 2.28 1u8vD1 GLN 256 HG2 0.36 0.16 0.07 -0.04 2.40 2.94 1u8vD1 GLN 256 HG3 0.17 0.01 0.02 -0.04 2.39 2.56 1u8vD1 GLN 256 HE21 0.12 -0.08 -0.18 -0.04 6.97 6.79 1u8vD1 GLN 256 HE22 0.11 0.12 -0.22 -0.04 7.69 7.66 1u8vD1 GLU 257 H -0.08 0.27 0.20 -0.55 8.60 8.45 1u8vD1 GLU 257 HA 0.00 0.26 0.55 -0.75 4.29 4.34 1u8vD1 GLU 257 HB2 -0.05 0.04 -0.00 -0.04 2.09 2.03 1u8vD1 GLU 257 HB3 -0.01 -0.11 -0.19 -0.04 1.99 1.65 1u8vD1 GLU 257 HG2 0.05 0.06 -0.13 -0.04 2.34 2.28 1u8vD1 GLU 257 HG3 0.04 0.03 -0.37 -0.04 2.34 2.00 1u8vD1 ALA 258 H -0.02 0.28 0.15 -0.55 8.40 8.27 1u8vD1 ALA 258 HA -0.09 0.19 0.79 -0.75 4.34 4.47 1u8vD1 ALA 258 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.16 1u8vD1 LEU 259 H -0.07 0.63 0.27 -0.55 8.37 8.65 1u8vD1 LEU 259 HA -0.11 0.13 0.92 -0.75 4.35 4.54 1u8vD1 LEU 259 HB2 -0.11 -0.04 0.13 -0.04 1.64 1.58 1u8vD1 LEU 259 HB3 -0.07 -0.01 0.25 -0.04 1.64 1.77 1u8vD1 LEU 259 HG -0.11 0.05 -0.36 -0.04 1.64 1.17 1u8vD1 LEU 259 HD13 -0.12 0.03 -0.15 -0.04 0.93 0.65 1u8vD1 LEU 259 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.73 1u8vD1 VAL 260 H -0.06 0.70 0.30 -0.55 8.24 8.62 1u8vD1 VAL 260 HA -0.22 0.20 0.82 -0.75 4.13 4.17 1u8vD1 VAL 260 HB 0.02 -0.07 0.18 -0.04 2.12 2.20 1u8vD1 VAL 260 HG13 -0.53 0.02 -0.20 -0.04 0.97 0.21 1u8vD1 VAL 260 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1u8vD1 VAL 261 H -0.58 0.73 0.37 -0.55 8.24 8.21 1u8vD1 VAL 261 HA -0.19 0.14 0.94 -0.75 4.13 4.26 1u8vD1 VAL 261 HB -1.67 0.03 0.12 -0.04 2.12 0.55 1u8vD1 VAL 261 HG13 -0.25 0.00 -0.15 -0.04 0.97 0.53 1u8vD1 VAL 261 HG23 -0.26 -0.01 -0.18 -0.04 0.95 0.46 1u8vD1 PHE 262 H 0.10 0.72 0.29 -0.55 8.34 8.89 1u8vD1 PHE 262 HA -0.08 0.18 0.70 -0.75 4.62 4.67 1u8vD1 PHE 262 HB2 -0.01 -0.06 -0.01 -0.04 3.15 3.02 1u8vD1 PHE 262 HB3 -0.02 -0.00 -0.12 -0.04 3.06 2.89 1u8vD1 PHE 262 HD2 -0.01 0.03 -0.25 -0.04 7.28 7.01 1u8vD1 PHE 262 HE2 0.07 -0.01 -0.22 -0.04 7.38 7.18 1u8vD1 PHE 262 HZ -0.05 -0.01 -0.22 -0.04 7.32 7.00 1u8vD1 ASP 263 H 0.01 0.78 0.03 -0.55 8.40 8.67 1u8vD1 ASP 263 HA 0.07 0.04 0.71 -0.75 4.63 4.70 1u8vD1 ASP 263 HB2 0.20 -0.06 0.01 -0.04 2.71 2.81 1u8vD1 ASP 263 HB3 0.17 0.14 0.23 -0.04 2.70 3.20 1u8vD1 ASN 264 H 0.07 0.29 0.03 -0.55 8.53 8.37 1u8vD1 ASN 264 HA 0.04 0.12 0.27 -0.75 4.76 4.44 1u8vD1 ASN 264 HB2 0.05 0.19 0.06 -0.04 2.88 3.13 1u8vD1 ASN 264 HB3 0.04 -0.06 0.07 -0.04 2.79 2.80 1u8vD1 ASN 264 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.91 1u8vD1 ASN 264 HD22 0.04 0.05 -0.15 -0.04 7.74 7.63 1u8vD1 VAL 265 H 0.06 0.37 0.07 -0.55 8.24 8.19 1u8vD1 VAL 265 HA 0.07 0.31 0.67 -0.75 4.13 4.43 1u8vD1 VAL 265 HB 0.11 -0.10 -0.04 -0.04 2.12 2.05 1u8vD1 VAL 265 HG13 0.06 0.04 -0.29 -0.04 0.97 0.73 1u8vD1 VAL 265 HG23 0.10 0.00 -0.34 -0.04 0.95 0.67 1u8vD1 PHE 266 H 0.16 0.20 0.17 -0.55 8.34 8.32 1u8vD1 PHE 266 HA -0.09 0.19 0.78 -0.75 4.62 4.75 1u8vD1 PHE 266 HB2 -0.03 -0.00 0.02 -0.04 3.15 3.10 1u8vD1 PHE 266 HB3 -0.03 -0.01 0.13 -0.04 3.06 3.10 1u8vD1 PHE 266 HD2 -0.04 -0.01 -0.22 -0.04 7.28 6.97 1u8vD1 PHE 266 HE2 -0.04 -0.06 -0.25 -0.04 7.38 6.99 1u8vD1 PHE 266 HZ -0.03 0.01 -0.42 -0.04 7.32 6.83 1u8vD1 ILE 267 H -0.77 0.76 0.33 -0.55 8.25 8.03 1u8vD1 ILE 267 HA -0.42 0.23 0.95 -0.75 4.18 4.18 1u8vD1 ILE 267 HB -0.56 -0.12 0.09 -0.04 1.89 1.27 1u8vD1 ILE 267 HG12 -0.65 0.04 -0.25 -0.04 1.49 0.59 1u8vD1 ILE 267 HG13 -1.48 -0.05 -0.19 -0.04 1.21 -0.55 1u8vD1 ILE 267 HG23 -0.33 0.06 -0.16 -0.04 0.93 0.45 1u8vD1 ILE 267 HD13 -0.35 0.07 -0.31 -0.04 0.88 0.24 1u8vD1 PRO 268 HA -0.25 0.21 0.63 -0.51 4.44 4.51 1u8vD1 PRO 268 HB2 -0.03 -0.11 0.03 -0.04 2.28 2.14 1u8vD1 PRO 268 HB3 0.10 0.07 0.15 -0.04 2.02 2.30 1u8vD1 PRO 268 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 1u8vD1 PRO 268 HG3 0.05 0.07 0.08 -0.04 2.03 2.20 1u8vD1 PRO 268 HD2 -0.18 0.15 0.25 -0.04 3.68 3.86 1u8vD1 PRO 268 HD3 -0.15 0.24 0.13 -0.04 3.65 3.83 1u8vD1 ASN 269 H -0.03 0.50 0.28 -0.55 8.53 8.74 1u8vD1 ASN 269 HA -0.07 0.04 0.31 -0.75 4.76 4.29 1u8vD1 ASN 269 HB2 0.00 -0.02 0.14 -0.04 2.88 2.96 1u8vD1 ASN 269 HB3 -0.00 -0.00 -0.03 -0.04 2.79 2.72 1u8vD1 ASN 269 HD21 0.02 0.33 0.05 -0.04 7.03 7.39 1u8vD1 ASN 269 HD22 0.01 -0.05 0.05 -0.04 7.74 7.72 1u8vD1 ASP 270 H -0.02 0.09 -0.21 -0.55 8.40 7.70 1u8vD1 ASP 270 HA 0.03 0.09 0.41 -0.75 4.63 4.41 1u8vD1 ASP 270 HB2 0.04 0.04 0.13 -0.04 2.71 2.87 1u8vD1 ASP 270 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 1u8vD1 ARG 271 H -0.12 0.47 -0.46 -0.55 8.46 7.80 1u8vD1 ARG 271 HA -0.21 0.15 0.73 -0.75 4.34 4.25 1u8vD1 ARG 271 HB2 -0.17 0.08 0.09 -0.04 1.90 1.86 1u8vD1 ARG 271 HB3 -0.21 0.06 0.27 -0.04 1.80 1.88 1u8vD1 ARG 271 HG2 -0.05 -0.11 -0.11 -0.04 1.67 1.36 1u8vD1 ARG 271 HG3 -0.04 0.04 0.06 -0.04 1.67 1.68 1u8vD1 ARG 271 HD2 -0.19 -0.04 0.04 -0.04 3.22 2.98 1u8vD1 ARG 271 HD3 0.02 0.09 -0.11 -0.04 3.22 3.18 1u8vD1 ILE 272 H -0.16 0.38 -0.13 -0.55 8.25 7.80 1u8vD1 ILE 272 HA -0.37 0.15 0.89 -0.75 4.18 4.10 1u8vD1 ILE 272 HB -0.01 0.10 0.13 -0.04 1.89 2.06 1u8vD1 ILE 272 HG12 -0.21 -0.01 -0.09 -0.04 1.49 1.14 1u8vD1 ILE 272 HG13 -0.21 0.11 -0.19 -0.04 1.21 0.88 1u8vD1 ILE 272 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1u8vD1 ILE 272 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 1u8vD1 PHE 273 H -0.25 0.81 0.36 -0.55 8.34 8.71 1u8vD1 PHE 273 HA -0.06 0.14 0.90 -0.75 4.62 4.85 1u8vD1 PHE 273 HB2 -0.09 -0.00 -0.18 -0.04 3.15 2.84 1u8vD1 PHE 273 HB3 -0.05 -0.06 0.01 -0.04 3.06 2.92 1u8vD1 PHE 273 HD2 0.07 0.06 -0.26 -0.04 7.28 7.11 1u8vD1 PHE 273 HE2 0.04 0.04 -0.42 -0.04 7.38 7.00 1u8vD1 PHE 273 HZ -0.37 0.00 -0.11 -0.04 7.32 6.80 1u8vD1 LEU 274 H -0.31 0.37 0.19 -0.55 8.37 8.07 1u8vD1 LEU 274 HA -0.71 0.01 0.44 -0.75 4.35 3.33 1u8vD1 LEU 274 HB2 -0.16 0.16 -0.11 -0.04 1.64 1.49 1u8vD1 LEU 274 HB3 -0.11 -0.06 -0.12 -0.04 1.64 1.31 1u8vD1 LEU 274 HG -0.09 0.06 -0.36 -0.04 1.64 1.20 1u8vD1 LEU 274 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 1u8vD1 LEU 274 HD23 -0.00 -0.00 -0.34 -0.04 0.89 0.51 1u8vD1 CYS 275 H -0.22 0.09 -0.03 -0.55 8.50 7.78 1u8vD1 CYS 275 HA -0.07 0.25 0.84 -0.75 4.58 4.84 1u8vD1 CYS 275 HB2 -0.05 0.01 -0.17 -0.04 2.97 2.72 1u8vD1 CYS 275 HB3 0.07 -0.03 0.14 -0.04 2.97 3.11 1u8vD1 GLN 276 H -0.03 0.76 0.17 -0.55 8.47 8.82 1u8vD1 GLN 276 HA 0.04 0.28 0.40 -0.75 4.36 4.33 1u8vD1 GLN 276 HB2 0.01 0.15 0.14 -0.04 2.15 2.40 1u8vD1 GLN 276 HB3 0.05 -0.09 0.16 -0.04 2.02 2.10 1u8vD1 GLN 276 HG2 -0.01 0.08 -0.14 -0.04 2.40 2.28 1u8vD1 GLN 276 HG3 -0.02 -0.09 -0.42 -0.04 2.39 1.82 1u8vD1 GLN 276 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 1u8vD1 GLN 276 HE22 -0.03 -0.02 -0.11 -0.04 7.69 7.50 1u8vD1 GLU 277 H -0.09 0.04 -0.35 -0.55 8.60 7.65 1u8vD1 GLU 277 HA -0.24 0.16 0.72 -0.75 4.29 4.18 1u8vD1 GLU 277 HB2 -0.13 -0.04 0.15 -0.04 2.09 2.04 1u8vD1 GLU 277 HB3 -0.24 0.00 0.10 -0.04 1.99 1.81 1u8vD1 GLU 277 HG2 -1.10 0.04 0.02 -0.04 2.34 1.26 1u8vD1 GLU 277 HG3 -0.82 0.09 -0.02 -0.04 2.34 1.55 1u8vD1 TYR 278 H -0.02 0.48 0.10 -0.55 8.29 8.31 1u8vD1 TYR 278 HA 0.03 0.02 0.09 -0.75 4.56 3.95 1u8vD1 TYR 278 HB2 0.02 0.05 -0.32 -0.04 3.06 2.77 1u8vD1 TYR 278 HB3 0.02 0.06 -0.06 -0.04 2.98 2.96 1u8vD1 TYR 278 HD2 0.02 0.21 -0.04 -0.04 7.15 7.29 1u8vD1 TYR 278 HE2 0.04 0.05 0.05 -0.04 6.85 6.95 1u8vD1 ASP 279 H -0.59 0.10 -0.29 -0.55 8.40 7.08 1u8vD1 ASP 279 HA -0.05 0.12 0.43 -0.75 4.63 4.38 1u8vD1 ASP 279 HB2 -0.29 0.04 0.11 -0.04 2.71 2.52 1u8vD1 ASP 279 HB3 -0.23 0.01 0.09 -0.04 2.70 2.53 1u8vD1 PHE 280 H 0.14 0.58 -0.27 -0.55 8.34 8.23 1u8vD1 PHE 280 HA 0.02 0.19 0.97 -0.75 4.62 5.04 1u8vD1 PHE 280 HB2 -0.01 0.12 0.06 -0.04 3.15 3.28 1u8vD1 PHE 280 HB3 0.01 -0.03 0.08 -0.04 3.06 3.09 1u8vD1 PHE 280 HD2 0.07 -0.04 -0.03 -0.04 7.28 7.24 1u8vD1 PHE 280 HE2 0.14 0.01 -0.07 -0.04 7.38 7.42 1u8vD1 PHE 280 HZ 0.03 0.08 -0.07 -0.04 7.32 7.32 1u8vD1 ALA 281 H 0.09 0.41 -0.08 -0.55 8.40 8.27 1u8vD1 ALA 281 HA 0.07 0.09 0.44 -0.75 4.34 4.19 1u8vD1 ALA 281 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1u8vD1 GLY 282 H 0.03 0.17 -0.12 -0.55 8.43 7.97 1u8vD1 GLY 282 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1u8vD1 GLY 282 HA3 0.02 0.09 0.24 -0.51 4.01 3.85 1u8vD1 MET 283 H 0.04 0.15 -0.35 -0.55 8.47 7.76 1u8vD1 MET 283 HA 0.05 0.06 0.48 -0.75 4.52 4.36 1u8vD1 MET 283 HB2 0.06 0.01 0.10 -0.04 2.15 2.28 1u8vD1 MET 283 HB3 0.19 0.15 0.11 -0.04 2.03 2.43 1u8vD1 MET 283 HG2 0.13 -0.00 -0.18 -0.04 2.63 2.53 1u8vD1 MET 283 HG3 0.09 -0.01 0.03 -0.04 2.56 2.63 1u8vD1 MET 283 HE3 0.10 0.01 0.02 -0.04 2.10 2.19 1u8vD1 MET 284 H 0.10 0.42 -0.15 -0.55 8.47 8.29 1u8vD1 MET 284 HA 0.09 0.03 0.40 -0.75 4.52 4.29 1u8vD1 MET 284 HB2 0.06 0.05 0.12 -0.04 2.15 2.34 1u8vD1 MET 284 HB3 0.04 0.11 -0.03 -0.04 2.03 2.11 1u8vD1 MET 284 HG2 0.02 -0.03 -0.05 -0.04 2.63 2.52 1u8vD1 MET 284 HG3 0.03 -0.02 -0.04 -0.04 2.56 2.49 1u8vD1 MET 284 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.94 1u8vD1 VAL 285 H 0.07 0.43 -0.25 -0.55 8.24 7.94 1u8vD1 VAL 285 HA 0.14 0.07 0.38 -0.75 4.13 3.98 1u8vD1 VAL 285 HB 0.06 0.02 0.02 -0.04 2.12 2.19 1u8vD1 VAL 285 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 1u8vD1 VAL 285 HG23 0.07 0.07 -0.37 -0.04 0.95 0.67 1u8vD1 GLU 286 H 0.06 0.57 -0.12 -0.55 8.60 8.57 1u8vD1 GLU 286 HA 0.03 0.03 0.35 -0.75 4.29 3.95 1u8vD1 GLU 286 HB2 0.02 -0.01 0.10 -0.04 2.09 2.17 1u8vD1 GLU 286 HB3 0.03 0.09 0.19 -0.04 1.99 2.26 1u8vD1 GLU 286 HG2 0.00 0.01 -0.24 -0.04 2.34 2.07 1u8vD1 GLU 286 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1u8vD1 ARG 287 H 0.07 0.45 -0.32 -0.55 8.46 8.10 1u8vD1 ARG 287 HA -0.09 0.03 0.41 -0.75 4.34 3.94 1u8vD1 ARG 287 HB2 0.11 0.09 0.15 -0.04 1.90 2.21 1u8vD1 ARG 287 HB3 0.07 -0.05 0.05 -0.04 1.80 1.84 1u8vD1 ARG 287 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1u8vD1 ARG 287 HG3 0.05 0.10 0.06 -0.04 1.67 1.84 1u8vD1 ARG 287 HD2 0.10 0.03 -0.04 -0.04 3.22 3.26 1u8vD1 ARG 287 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 1u8vD1 PHE 288 H 0.24 0.60 -0.00 -0.55 8.34 8.63 1u8vD1 PHE 288 HA 0.17 0.05 0.46 -0.75 4.62 4.55 1u8vD1 PHE 288 HB2 0.05 -0.01 0.09 -0.04 3.15 3.24 1u8vD1 PHE 288 HB3 0.05 0.11 0.14 -0.04 3.06 3.32 1u8vD1 PHE 288 HD2 0.03 0.05 -0.24 -0.04 7.28 7.08 1u8vD1 PHE 288 HE2 -0.03 0.03 -0.00 -0.04 7.38 7.34 1u8vD1 PHE 288 HZ -0.11 -0.01 -0.01 -0.04 7.32 7.15 1u8vD1 ALA 289 H 0.13 0.74 -0.10 -0.55 8.40 8.62 1u8vD1 ALA 289 HA -0.13 -0.03 0.38 -0.75 4.34 3.80 1u8vD1 ALA 289 HB3 0.04 0.03 0.05 -0.04 1.41 1.50 1u8vD1 GLY 290 H -0.07 0.49 -0.31 -0.55 8.43 8.00 1u8vD1 GLY 290 HA2 -0.09 0.01 0.38 -0.51 4.01 3.80 1u8vD1 GLY 290 HA3 -0.15 0.06 0.30 -0.51 4.01 3.71 1u8vD1 TYR 291 H -0.15 0.60 -0.05 -0.55 8.29 8.14 1u8vD1 TYR 291 HA -0.09 -0.03 0.50 -0.75 4.56 4.18 1u8vD1 TYR 291 HB2 -0.14 0.15 0.20 -0.04 3.06 3.23 1u8vD1 TYR 291 HB3 -0.08 -0.07 0.03 -0.04 2.98 2.81 1u8vD1 TYR 291 HD2 -0.00 0.02 0.04 -0.04 7.15 7.17 1u8vD1 TYR 291 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.76 1u8vD1 HIS 292 H -0.22 0.61 -0.15 -0.55 8.41 8.11 1u8vD1 HIS 292 HA -0.35 -0.04 0.38 -0.75 4.63 3.87 1u8vD1 HIS 292 HB2 -0.75 0.07 0.10 -0.04 3.26 2.64 1u8vD1 HIS 292 HB3 -0.40 0.11 0.07 -0.04 3.20 2.94 1u8vD1 HIS 292 HD2 -0.50 -0.07 0.05 -0.04 6.97 6.40 1u8vD1 HIS 292 HE1 0.06 -0.01 0.01 -0.04 7.75 7.77 1u8vD1 ARG 293 H -0.15 0.65 -0.11 -0.55 8.46 8.29 1u8vD1 ARG 293 HA -0.13 0.04 0.43 -0.75 4.34 3.93 1u8vD1 ARG 293 HB2 -0.07 0.04 0.12 -0.04 1.90 1.95 1u8vD1 ARG 293 HB3 -0.03 0.08 0.00 -0.04 1.80 1.81 1u8vD1 ARG 293 HG2 0.02 0.02 0.05 -0.04 1.67 1.73 1u8vD1 ARG 293 HG3 -0.06 0.06 0.11 -0.04 1.67 1.74 1u8vD1 ARG 293 HD2 -0.04 -0.09 -0.19 -0.04 3.22 2.86 1u8vD1 ARG 293 HD3 -0.02 -0.09 -0.07 -0.04 3.22 3.00 1u8vD1 GLN 294 H -0.09 0.50 -0.20 -0.55 8.47 8.13 1u8vD1 GLN 294 HA -0.04 0.01 0.47 -0.75 4.36 4.04 1u8vD1 GLN 294 HB2 -0.05 -0.05 0.09 -0.04 2.15 2.09 1u8vD1 GLN 294 HB3 -0.02 0.20 0.20 -0.04 2.02 2.36 1u8vD1 GLN 294 HG2 -0.04 -0.05 -0.36 -0.04 2.40 1.91 1u8vD1 GLN 294 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.31 1u8vD1 GLN 294 HE21 -0.16 -0.07 0.02 -0.04 6.97 6.72 1u8vD1 GLN 294 HE22 -0.09 0.03 -0.07 -0.04 7.69 7.52 1u8vD1 SER 295 H -0.12 0.50 -0.16 -0.55 8.46 8.14 1u8vD1 SER 295 HA -0.01 -0.01 0.34 -0.75 4.49 4.06 1u8vD1 SER 295 HB2 -0.13 0.29 0.18 -0.04 3.95 4.25 1u8vD1 SER 295 HB3 -0.01 -0.15 -0.00 -0.04 3.93 3.72 1u8vD1 TYR 296 H -0.28 0.51 -0.29 -0.55 8.29 7.68 1u8vD1 TYR 296 HA 0.01 -0.09 0.39 -0.75 4.56 4.11 1u8vD1 TYR 296 HB2 -0.05 0.20 0.03 -0.04 3.06 3.20 1u8vD1 TYR 296 HB3 -0.04 -0.04 0.02 -0.04 2.98 2.88 1u8vD1 TYR 296 HD2 -0.09 -0.07 -0.00 -0.04 7.15 6.94 1u8vD1 TYR 296 HE2 -0.24 0.04 -0.17 -0.04 6.85 6.45 1u8vD1 GLY 297 H 0.07 0.43 -0.33 -0.55 8.43 8.05 1u8vD1 GLY 297 HA2 0.10 0.05 0.34 -0.51 4.01 3.98 1u8vD1 GLY 297 HA3 0.04 0.05 0.32 -0.51 4.01 3.91 1u8vD1 GLY 298 H 0.11 0.40 -0.49 -0.55 8.43 7.90 1u8vD1 GLY 298 HA2 0.20 0.13 0.84 -0.51 4.01 4.67 1u8vD1 GLY 298 HA3 0.13 0.09 0.35 -0.51 4.01 4.08 1u8vD1 CYS 299 H 0.18 0.61 0.21 -0.55 8.50 8.95 1u8vD1 CYS 299 HA 0.30 0.18 0.15 -0.75 4.58 4.46 1u8vD1 CYS 299 HB2 0.18 -0.02 0.07 -0.04 2.97 3.15 1u8vD1 CYS 299 HB3 0.20 0.01 0.10 -0.04 2.97 3.24 1u8vD1 LYS 300 H 0.18 0.47 0.00 -0.55 8.42 8.51 1u8vD1 LYS 300 HA 0.21 0.04 0.32 -0.75 4.32 4.13 1u8vD1 LYS 300 HB2 0.10 0.13 0.04 -0.04 1.87 2.10 1u8vD1 LYS 300 HB3 0.10 0.00 0.10 -0.04 1.79 1.95 1u8vD1 LYS 300 HG2 0.13 -0.11 0.11 -0.04 1.46 1.56 1u8vD1 LYS 300 HG3 -0.11 0.08 0.05 -0.04 1.46 1.44 1u8vD1 LYS 300 HD2 -0.06 0.10 0.02 -0.04 1.69 1.71 1u8vD1 LYS 300 HD3 0.10 -0.10 -0.12 -0.04 1.68 1.53 1u8vD1 LYS 300 HE2 -0.02 -0.12 -0.09 -0.04 2.99 2.72 1u8vD1 LYS 300 HE3 -0.48 0.09 -0.06 -0.04 2.99 2.50 1u8vD1 VAL 301 H 0.16 0.23 -0.54 -0.55 8.24 7.54 1u8vD1 VAL 301 HA 0.12 0.05 0.53 -0.75 4.13 4.08 1u8vD1 VAL 301 HB 0.15 0.14 0.03 -0.04 2.12 2.40 1u8vD1 VAL 301 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 1u8vD1 VAL 301 HG23 0.18 0.03 -0.03 -0.04 0.95 1.08 1u8vD1 GLY 302 H 0.11 0.52 -0.07 -0.55 8.43 8.44 1u8vD1 GLY 302 HA2 0.01 0.03 0.49 -0.51 4.01 4.03 1u8vD1 GLY 302 HA3 0.05 0.12 0.40 -0.51 4.01 4.07 1u8vD1 VAL 303 H 0.12 0.49 -0.11 -0.55 8.24 8.19 1u8vD1 VAL 303 HA 0.03 0.12 0.47 -0.75 4.13 4.00 1u8vD1 VAL 303 HB 0.13 0.08 0.09 -0.04 2.12 2.37 1u8vD1 VAL 303 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.61 1u8vD1 VAL 303 HG23 0.14 0.01 -0.04 -0.04 0.95 1.02 1u8vD1 GLY 304 H 0.10 0.52 -0.26 -0.55 8.43 8.24 1u8vD1 GLY 304 HA2 -0.06 -0.04 0.37 -0.51 4.01 3.78 1u8vD1 GLY 304 HA3 0.10 0.10 0.32 -0.51 4.01 4.03 1u8vD1 ASP 305 H 0.01 0.56 -0.23 -0.55 8.40 8.19 1u8vD1 ASP 305 HA -0.02 -0.03 0.46 -0.75 4.63 4.29 1u8vD1 ASP 305 HB2 -0.03 0.27 0.16 -0.04 2.71 3.07 1u8vD1 ASP 305 HB3 -0.04 -0.08 0.03 -0.04 2.70 2.57 1u8vD1 VAL 306 H -0.02 0.46 -0.30 -0.55 8.24 7.83 1u8vD1 VAL 306 HA -0.07 0.01 0.45 -0.75 4.13 3.76 1u8vD1 VAL 306 HB 0.05 0.12 0.16 -0.04 2.12 2.41 1u8vD1 VAL 306 HG13 -0.27 -0.03 -0.01 -0.04 0.97 0.61 1u8vD1 VAL 306 HG23 -0.03 0.06 0.12 -0.04 0.95 1.06 1u8vD1 VAL 307 H -0.02 0.46 -0.03 -0.55 8.24 8.09 1u8vD1 VAL 307 HA 0.19 0.01 0.43 -0.75 4.13 4.00 1u8vD1 VAL 307 HB -0.07 0.08 0.11 -0.04 2.12 2.20 1u8vD1 VAL 307 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 1u8vD1 VAL 307 HG23 -0.33 0.06 -0.03 -0.04 0.95 0.61 1u8vD1 ILE 308 H -0.00 0.68 -0.13 -0.55 8.25 8.25 1u8vD1 ILE 308 HA 0.00 -0.01 0.48 -0.75 4.18 3.90 1u8vD1 ILE 308 HB -0.01 0.16 0.17 -0.04 1.89 2.17 1u8vD1 ILE 308 HG12 0.01 -0.10 -0.07 -0.04 1.49 1.29 1u8vD1 ILE 308 HG13 0.02 0.06 0.01 -0.04 1.21 1.26 1u8vD1 ILE 308 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.76 1u8vD1 ILE 308 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 1u8vD1 GLY 309 H -0.04 0.59 -0.10 -0.55 8.43 8.33 1u8vD1 GLY 309 HA2 -0.06 -0.04 0.42 -0.51 4.01 3.83 1u8vD1 GLY 309 HA3 -0.07 0.09 0.32 -0.51 4.01 3.84 1u8vD1 ALA 310 H -0.03 0.58 -0.19 -0.55 8.40 8.21 1u8vD1 ALA 310 HA -0.10 -0.00 0.50 -0.75 4.34 3.99 1u8vD1 ALA 310 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 1u8vD1 ALA 311 H 0.02 0.62 0.00 -0.55 8.40 8.49 1u8vD1 ALA 311 HA 0.01 0.03 0.51 -0.75 4.34 4.13 1u8vD1 ALA 311 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1u8vD1 ALA 312 H -0.04 0.61 -0.13 -0.55 8.40 8.29 1u8vD1 ALA 312 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 1u8vD1 ALA 312 HB3 -0.05 0.02 0.09 -0.04 1.41 1.42 1u8vD1 LEU 313 H -0.12 0.61 -0.13 -0.55 8.37 8.19 1u8vD1 LEU 313 HA -0.26 -0.03 0.54 -0.75 4.35 3.84 1u8vD1 LEU 313 HB2 -0.21 0.06 0.16 -0.04 1.64 1.60 1u8vD1 LEU 313 HB3 -0.23 0.11 0.19 -0.04 1.64 1.67 1u8vD1 LEU 313 HG -1.11 -0.04 -0.12 -0.04 1.64 0.33 1u8vD1 LEU 313 HD13 -0.42 -0.02 0.05 -0.04 0.93 0.50 1u8vD1 LEU 313 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.65 1u8vD1 ALA 314 H -0.10 0.75 -0.04 -0.55 8.40 8.46 1u8vD1 ALA 314 HA -0.01 -0.04 0.53 -0.75 4.34 4.06 1u8vD1 ALA 314 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 1u8vD1 ALA 315 H -0.04 0.52 -0.24 -0.55 8.40 8.10 1u8vD1 ALA 315 HA 0.01 0.07 0.42 -0.75 4.34 4.09 1u8vD1 ALA 315 HB3 -0.03 0.03 0.01 -0.04 1.41 1.37 1u8vD1 ASP 316 H -0.07 0.53 -0.08 -0.55 8.40 8.23 1u8vD1 ASP 316 HA 0.02 -0.10 0.48 -0.75 4.63 4.27 1u8vD1 ASP 316 HB2 -0.15 0.19 0.22 -0.04 2.71 2.93 1u8vD1 ASP 316 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 1u8vD1 TYR 317 H 0.03 0.64 -0.10 -0.55 8.29 8.31 1u8vD1 TYR 317 HA 0.02 -0.03 0.39 -0.75 4.56 4.17 1u8vD1 TYR 317 HB2 0.02 0.15 0.19 -0.04 3.06 3.37 1u8vD1 TYR 317 HB3 0.02 -0.05 0.01 -0.04 2.98 2.93 1u8vD1 TYR 317 HD2 0.01 -0.03 -0.16 -0.04 7.15 6.93 1u8vD1 TYR 317 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.77 1u8vD1 ASN 318 H 0.12 0.59 -0.06 -0.55 8.53 8.64 1u8vD1 ASN 318 HA 0.10 0.05 0.53 -0.75 4.76 4.68 1u8vD1 ASN 318 HB2 0.06 -0.05 0.17 -0.04 2.88 3.02 1u8vD1 ASN 318 HB3 0.07 -0.07 0.04 -0.04 2.79 2.79 1u8vD1 ASN 318 HD21 0.06 0.30 0.08 -0.04 7.03 7.43 1u8vD1 ASN 318 HD22 0.05 -0.05 -0.00 -0.04 7.74 7.70 1u8vD1 GLY 319 H 0.07 0.36 -0.25 -0.55 8.43 8.06 1u8vD1 GLY 319 HA2 0.05 0.04 0.35 -0.51 4.01 3.93 1u8vD1 GLY 319 HA3 0.05 0.13 0.70 -0.51 4.01 4.38 1u8vD1 ALA 320 H 0.03 0.40 0.12 -0.55 8.40 8.40 1u8vD1 ALA 320 HA 0.02 0.18 0.88 -0.75 4.34 4.66 1u8vD1 ALA 320 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1u8vD1 GLN 321 H 0.01 0.21 -0.20 -0.55 8.47 7.94 1u8vD1 GLN 321 HA -0.03 0.07 0.22 -0.75 4.36 3.86 1u8vD1 GLN 321 HB2 -0.02 0.04 0.02 -0.04 2.15 2.14 1u8vD1 GLN 321 HB3 -0.01 0.03 -0.18 -0.04 2.02 1.82 1u8vD1 GLN 321 HG2 -0.00 0.03 -0.32 -0.04 2.40 2.07 1u8vD1 GLN 321 HG3 -0.00 0.02 -0.06 -0.04 2.39 2.31 1u8vD1 GLN 321 HE21 0.02 0.05 -0.00 -0.04 6.97 6.99 1u8vD1 GLN 321 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1u8vD1 LYS 322 H -0.00 0.11 -0.34 -0.55 8.42 7.64 1u8vD1 LYS 322 HA -0.01 0.16 0.61 -0.75 4.32 4.33 1u8vD1 LYS 322 HB2 0.01 0.02 -0.01 -0.04 1.87 1.84 1u8vD1 LYS 322 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 1u8vD1 LYS 322 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1u8vD1 LYS 322 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.31 1u8vD1 LYS 322 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1u8vD1 LYS 322 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1u8vD1 LYS 322 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1u8vD1 LYS 322 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1u8vD1 ALA 323 H -0.04 0.48 -0.21 -0.55 8.40 8.08 1u8vD1 ALA 323 HA 0.01 0.04 0.43 -0.75 4.34 4.07 1u8vD1 ALA 323 HB3 -0.05 0.00 0.14 -0.04 1.41 1.46 1u8vD1 SER 324 H 0.03 0.15 0.22 -0.55 8.46 8.32 1u8vD1 SER 324 HA -0.01 0.15 0.45 -0.75 4.49 4.32 1u8vD1 SER 324 HB2 0.02 0.02 0.08 -0.04 3.95 4.02 1u8vD1 SER 324 HB3 0.01 0.08 0.15 -0.04 3.93 4.13 1u8vD1 HIS 325 H 0.15 0.10 -0.09 -0.55 8.41 8.02 1u8vD1 HIS 325 HA 0.00 0.09 0.50 -0.75 4.63 4.47 1u8vD1 HIS 325 HB2 0.00 0.05 0.06 -0.04 3.26 3.34 1u8vD1 HIS 325 HB3 0.00 -0.00 0.09 -0.04 3.20 3.25 1u8vD1 HIS 325 HD2 0.01 -0.06 0.03 -0.04 6.97 6.91 1u8vD1 HIS 325 HE1 0.01 0.09 -0.09 -0.04 7.75 7.72 1u8vD1 VAL 326 H -0.67 0.11 -0.27 -0.55 8.24 6.85 1u8vD1 VAL 326 HA -0.22 0.07 0.49 -0.75 4.13 3.71 1u8vD1 VAL 326 HB -0.23 0.15 0.09 -0.04 2.12 2.08 1u8vD1 VAL 326 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.70 1u8vD1 VAL 326 HG23 -0.42 -0.00 0.01 -0.04 0.95 0.50 1u8vD1 LYS 327 H -0.10 0.47 -0.14 -0.55 8.42 8.10 1u8vD1 LYS 327 HA -0.04 0.03 0.41 -0.75 4.32 3.96 1u8vD1 LYS 327 HB2 -0.03 0.09 0.15 -0.04 1.87 2.04 1u8vD1 LYS 327 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.68 1u8vD1 LYS 327 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 1u8vD1 LYS 327 HG3 -0.05 0.20 -0.02 -0.04 1.46 1.55 1u8vD1 LYS 327 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 1u8vD1 LYS 327 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 1u8vD1 LYS 327 HE2 -0.02 0.09 0.04 -0.04 2.99 3.06 1u8vD1 LYS 327 HE3 -0.02 0.09 -0.35 -0.04 2.99 2.67 1u8vD1 ASP 328 H -0.02 0.48 -0.20 -0.55 8.40 8.11 1u8vD1 ASP 328 HA -0.01 0.02 0.40 -0.75 4.63 4.28 1u8vD1 ASP 328 HB2 0.01 0.07 0.12 -0.04 2.71 2.86 1u8vD1 ASP 328 HB3 0.02 0.07 0.09 -0.04 2.70 2.85 1u8vD1 LYS 329 H -0.01 0.48 -0.20 -0.55 8.42 8.14 1u8vD1 LYS 329 HA 0.01 -0.00 0.52 -0.75 4.32 4.10 1u8vD1 LYS 329 HB2 -0.00 0.12 0.17 -0.04 1.87 2.12 1u8vD1 LYS 329 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1u8vD1 LYS 329 HG2 0.05 -0.06 0.04 -0.04 1.46 1.45 1u8vD1 LYS 329 HG3 0.05 0.01 0.06 -0.04 1.46 1.55 1u8vD1 LYS 329 HD2 0.11 0.02 -0.10 -0.04 1.69 1.68 1u8vD1 LYS 329 HD3 0.09 0.00 -0.01 -0.04 1.68 1.72 1u8vD1 LYS 329 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 1u8vD1 LYS 329 HE3 0.19 -0.02 -0.03 -0.04 2.99 3.09 1u8vD1 LEU 330 H -0.02 0.56 -0.10 -0.55 8.37 8.26 1u8vD1 LEU 330 HA -0.00 0.02 0.46 -0.75 4.35 4.07 1u8vD1 LEU 330 HB2 -0.02 0.13 0.11 -0.04 1.64 1.82 1u8vD1 LEU 330 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1u8vD1 LEU 330 HG -0.03 0.11 0.03 -0.04 1.64 1.71 1u8vD1 LEU 330 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1u8vD1 LEU 330 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 1u8vD1 ILE 331 H -0.01 0.51 -0.19 -0.55 8.25 8.01 1u8vD1 ILE 331 HA 0.01 0.01 0.54 -0.75 4.18 3.99 1u8vD1 ILE 331 HB -0.01 0.17 0.20 -0.04 1.89 2.20 1u8vD1 ILE 331 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 1u8vD1 ILE 331 HG13 -0.01 0.14 0.07 -0.04 1.21 1.37 1u8vD1 ILE 331 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 1u8vD1 ILE 331 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.73 1u8vD1 GLU 332 H 0.00 0.48 -0.17 -0.55 8.60 8.37 1u8vD1 GLU 332 HA 0.02 -0.01 0.37 -0.75 4.29 3.91 1u8vD1 GLU 332 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 1u8vD1 GLU 332 HB3 0.01 0.11 0.18 -0.04 1.99 2.24 1u8vD1 GLU 332 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.29 1u8vD1 GLU 332 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.15 1u8vD1 MET 333 H 0.01 0.61 -0.09 -0.55 8.47 8.46 1u8vD1 MET 333 HA 0.01 -0.02 0.39 -0.75 4.52 4.14 1u8vD1 MET 333 HB2 0.01 0.12 0.16 -0.04 2.15 2.40 1u8vD1 MET 333 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 1u8vD1 MET 333 HG2 0.03 -0.04 0.08 -0.04 2.63 2.66 1u8vD1 MET 333 HG3 0.02 0.17 0.09 -0.04 2.56 2.80 1u8vD1 MET 333 HE3 0.03 0.04 -0.06 -0.04 2.10 2.06 1u8vD1 THR 334 H 0.02 0.50 -0.25 -0.55 8.28 8.00 1u8vD1 THR 334 HA 0.01 0.00 0.43 -0.75 4.39 4.09 1u8vD1 THR 334 HB 0.03 0.15 0.20 -0.04 4.32 4.66 1u8vD1 THR 334 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 1u8vD1 HIS 335 H 0.10 0.64 -0.07 -0.55 8.41 8.54 1u8vD1 HIS 335 HA -0.01 -0.01 0.39 -0.75 4.63 4.24 1u8vD1 HIS 335 HB2 -0.03 0.01 0.10 -0.04 3.26 3.31 1u8vD1 HIS 335 HB3 -0.06 0.12 0.19 -0.04 3.20 3.41 1u8vD1 HIS 335 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 1u8vD1 HIS 335 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.58 1u8vD1 LEU 336 H -0.05 0.66 -0.04 -0.55 8.37 8.40 1u8vD1 LEU 336 HA -0.48 0.01 0.45 -0.75 4.35 3.57 1u8vD1 LEU 336 HB2 -0.12 0.10 0.11 -0.04 1.64 1.68 1u8vD1 LEU 336 HB3 -0.46 -0.07 0.04 -0.04 1.64 1.12 1u8vD1 LEU 336 HG -0.13 0.15 0.08 -0.04 1.64 1.70 1u8vD1 LEU 336 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.67 1u8vD1 LEU 336 HD23 -0.86 -0.02 -0.00 -0.04 0.89 -0.03 1u8vD1 ASN 337 H -0.02 0.54 -0.23 -0.55 8.53 8.27 1u8vD1 ASN 337 HA 0.10 -0.01 0.39 -0.75 4.76 4.48 1u8vD1 ASN 337 HB2 0.05 0.12 0.13 -0.04 2.88 3.15 1u8vD1 ASN 337 HB3 0.02 0.09 0.13 -0.04 2.79 2.99 1u8vD1 ASN 337 HD21 0.02 0.29 0.08 -0.04 7.03 7.38 1u8vD1 ASN 337 HD22 0.00 0.01 -0.07 -0.04 7.74 7.63 1u8vD1 GLU 338 H -0.02 0.62 -0.08 -0.55 8.60 8.57 1u8vD1 GLU 338 HA 0.08 0.01 0.48 -0.75 4.29 4.11 1u8vD1 GLU 338 HB2 -0.00 0.09 0.09 -0.04 2.09 2.23 1u8vD1 GLU 338 HB3 0.06 -0.08 0.06 -0.04 1.99 1.99 1u8vD1 GLU 338 HG2 -0.01 0.19 0.10 -0.04 2.34 2.58 1u8vD1 GLU 338 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 1u8vD1 THR 339 H -0.09 0.47 -0.28 -0.55 8.28 7.84 1u8vD1 THR 339 HA 0.01 -0.01 0.54 -0.75 4.39 4.17 1u8vD1 THR 339 HB 0.08 0.18 0.18 -0.04 4.32 4.73 1u8vD1 THR 339 HG23 0.17 -0.03 -0.04 -0.04 1.22 1.28 1u8vD1 LEU 340 H 0.15 0.48 -0.12 -0.55 8.37 8.33 1u8vD1 LEU 340 HA 0.08 0.01 0.46 -0.75 4.35 4.14 1u8vD1 LEU 340 HB2 0.14 0.20 0.16 -0.04 1.64 2.09 1u8vD1 LEU 340 HB3 0.10 -0.04 0.00 -0.04 1.64 1.66 1u8vD1 LEU 340 HG 0.29 0.21 0.12 -0.04 1.64 2.22 1u8vD1 LEU 340 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.96 1u8vD1 LEU 340 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 1u8vD1 TYR 341 H 0.20 0.36 -0.14 -0.55 8.29 8.16 1u8vD1 TYR 341 HA 0.03 0.21 0.52 -0.75 4.56 4.57 1u8vD1 TYR 341 HB2 0.03 0.03 0.18 -0.04 3.06 3.26 1u8vD1 TYR 341 HB3 0.02 0.14 0.20 -0.04 2.98 3.29 1u8vD1 TYR 341 HD2 0.02 0.11 0.04 -0.04 7.15 7.28 1u8vD1 TYR 341 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1u8vD1 CYS 342 H 0.10 0.58 -0.13 -0.55 8.50 8.49 1u8vD1 CYS 342 HA -0.08 -0.03 0.39 -0.75 4.58 4.11 1u8vD1 CYS 342 HB2 0.03 0.20 0.19 -0.04 2.97 3.35 1u8vD1 CYS 342 HB3 0.01 -0.08 0.01 -0.04 2.97 2.87 1u8vD1 CYS 343 H 0.01 0.51 -0.16 -0.55 8.50 8.31 1u8vD1 CYS 343 HA -0.02 -0.03 0.47 -0.75 4.58 4.24 1u8vD1 CYS 343 HB2 -0.00 0.17 0.21 -0.04 2.97 3.31 1u8vD1 CYS 343 HB3 -0.02 -0.06 0.08 -0.04 2.97 2.93 1u8vD1 GLY 344 H -0.04 0.53 -0.07 -0.55 8.43 8.30 1u8vD1 GLY 344 HA2 -0.05 0.01 0.46 -0.51 4.01 3.92 1u8vD1 GLY 344 HA3 -0.07 0.07 0.34 -0.51 4.01 3.84 1u8vD1 ILE 345 H -0.27 0.68 0.00 -0.55 8.25 8.12 1u8vD1 ILE 345 HA -0.17 -0.01 0.49 -0.75 4.18 3.73 1u8vD1 ILE 345 HB -0.28 0.12 0.17 -0.04 1.89 1.86 1u8vD1 ILE 345 HG12 -0.98 0.17 0.07 -0.04 1.49 0.71 1u8vD1 ILE 345 HG13 -0.77 -0.03 -0.01 -0.04 1.21 0.36 1u8vD1 ILE 345 HG23 -0.12 -0.03 -0.08 -0.04 0.93 0.66 1u8vD1 ILE 345 HD13 -0.23 -0.03 0.01 -0.04 0.88 0.59 1u8vD1 ALA 346 H -0.09 0.71 -0.11 -0.55 8.40 8.36 1u8vD1 ALA 346 HA -0.04 -0.01 0.42 -0.75 4.34 3.95 1u8vD1 ALA 346 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1u8vD1 CYS 347 H -0.05 0.66 -0.15 -0.55 8.50 8.41 1u8vD1 CYS 347 HA -0.02 -0.03 0.42 -0.75 4.58 4.19 1u8vD1 CYS 347 HB2 -0.04 -0.00 0.05 -0.04 2.97 2.94 1u8vD1 CYS 347 HB3 -0.04 0.08 -0.14 -0.04 2.97 2.83 1u8vD1 SER 348 H -0.07 0.34 -0.51 -0.55 8.46 7.67 1u8vD1 SER 348 HA -0.07 -0.01 0.54 -0.75 4.49 4.20 1u8vD1 SER 348 HB2 -0.09 0.17 0.14 -0.04 3.95 4.13 1u8vD1 SER 348 HB3 -0.09 -0.16 -0.22 -0.04 3.93 3.41 1u8vD1 ALA 349 H -0.05 0.64 0.09 -0.55 8.40 8.54 1u8vD1 ALA 349 HA -0.02 -0.04 0.43 -0.75 4.34 3.95 1u8vD1 ALA 349 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1u8vD1 GLU 350 H -0.00 0.40 -0.33 -0.55 8.60 8.12 1u8vD1 GLU 350 HA 0.05 0.14 0.67 -0.75 4.29 4.39 1u8vD1 GLU 350 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1u8vD1 GLU 350 HB3 0.05 -0.06 0.20 -0.04 1.99 2.14 1u8vD1 GLU 350 HG2 0.00 0.11 0.04 -0.04 2.34 2.46 1u8vD1 GLU 350 HG3 0.01 -0.08 0.02 -0.04 2.34 2.26 1u8vD1 GLY 351 H 0.03 0.32 -0.51 -0.55 8.43 7.73 1u8vD1 GLY 351 HA2 -0.08 0.02 0.49 -0.51 4.01 3.93 1u8vD1 GLY 351 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 1u8vD1 TYR 352 H -0.42 0.51 0.30 -0.55 8.29 8.13 1u8vD1 TYR 352 HA -0.05 0.10 0.64 -0.75 4.56 4.50 1u8vD1 TYR 352 HB2 -0.10 0.07 0.03 -0.04 3.06 3.03 1u8vD1 TYR 352 HB3 -0.02 0.12 -0.17 -0.04 2.98 2.86 1u8vD1 TYR 352 HD2 -0.05 0.22 -0.31 -0.04 7.15 6.96 1u8vD1 TYR 352 HE2 -0.04 -0.10 -0.09 -0.04 6.85 6.58 1u8vD1 PRO 353 HA -0.57 0.15 0.52 -0.51 4.44 4.04 1u8vD1 PRO 353 HB2 -0.18 0.14 -0.07 -0.04 2.28 2.14 1u8vD1 PRO 353 HB3 -0.56 0.06 -0.01 -0.04 2.02 1.47 1u8vD1 PRO 353 HG2 -0.10 0.02 0.05 -0.04 2.03 1.97 1u8vD1 PRO 353 HG3 -0.13 0.03 0.05 -0.04 2.03 1.94 1u8vD1 PRO 353 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1u8vD1 PRO 353 HD3 -0.30 0.10 0.15 -0.04 3.65 3.56 1u8vD1 THR 354 H -0.07 0.59 0.18 -0.55 8.28 8.43 1u8vD1 THR 354 HA 0.07 0.16 0.69 -0.75 4.39 4.55 1u8vD1 THR 354 HB 0.04 -0.10 0.16 -0.04 4.32 4.38 1u8vD1 THR 354 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 1u8vD1 ALA 355 H 0.01 0.14 0.13 -0.55 8.40 8.14 1u8vD1 ALA 355 HA -0.06 0.14 0.40 -0.75 4.34 4.07 1u8vD1 ALA 355 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1u8vD1 ALA 356 H -0.20 0.01 -0.20 -0.55 8.40 7.46 1u8vD1 ALA 356 HA -1.31 0.14 0.44 -0.75 4.34 2.85 1u8vD1 ALA 356 HB3 -0.31 -0.01 0.05 -0.04 1.41 1.10 1u8vD1 GLY 357 H -0.07 0.25 -0.48 -0.55 8.43 7.59 1u8vD1 GLY 357 HA2 -0.00 0.06 0.26 -0.51 4.01 3.81 1u8vD1 GLY 357 HA3 0.07 0.18 0.81 -0.51 4.01 4.55 1u8vD1 ASN 358 H 0.24 -0.02 -0.18 -0.55 8.53 8.02 1u8vD1 ASN 358 HA 0.17 0.30 0.58 -0.75 4.76 5.05 1u8vD1 ASN 358 HB2 0.06 0.00 0.10 -0.04 2.88 3.00 1u8vD1 ASN 358 HB3 -0.03 -0.02 -0.02 -0.04 2.79 2.68 1u8vD1 ASN 358 HD21 0.27 0.27 0.08 -0.04 7.03 7.61 1u8vD1 ASN 358 HD22 0.05 -0.08 0.06 -0.04 7.74 7.73 1u8vD1 TYR 359 H 0.35 0.42 0.16 -0.55 8.29 8.66 1u8vD1 TYR 359 HA 0.01 0.22 0.60 -0.75 4.56 4.65 1u8vD1 TYR 359 HB2 0.07 -0.14 -0.19 -0.04 3.06 2.76 1u8vD1 TYR 359 HB3 -0.02 0.02 -0.27 -0.04 2.98 2.67 1u8vD1 TYR 359 HD2 0.00 0.07 -0.36 -0.04 7.15 6.82 1u8vD1 TYR 359 HE2 0.03 0.11 -0.12 -0.04 6.85 6.83 1u8vD1 GLN 360 H -0.25 0.73 0.34 -0.55 8.47 8.74 1u8vD1 GLN 360 HA 0.01 0.10 0.85 -0.75 4.36 4.57 1u8vD1 GLN 360 HB2 -0.12 -0.04 -0.08 -0.04 2.15 1.88 1u8vD1 GLN 360 HB3 -0.66 0.06 0.04 -0.04 2.02 1.42 1u8vD1 GLN 360 HG2 -0.38 0.27 -0.10 -0.04 2.40 2.15 1u8vD1 GLN 360 HG3 -0.52 -0.07 0.07 -0.04 2.39 1.82 1u8vD1 GLN 360 HE21 0.08 -0.06 -0.03 -0.04 6.97 6.92 1u8vD1 GLN 360 HE22 0.10 0.07 -0.03 -0.04 7.69 7.79 1u8vD1 ILE 361 H -0.32 0.09 0.08 -0.55 8.25 7.55 1u8vD1 ILE 361 HA -0.15 0.17 0.57 -0.75 4.18 4.01 1u8vD1 ILE 361 HB -0.09 0.09 -0.04 -0.04 1.89 1.82 1u8vD1 ILE 361 HG12 -0.13 -0.02 -0.56 -0.04 1.49 0.74 1u8vD1 ILE 361 HG13 -0.12 0.08 -0.16 -0.04 1.21 0.97 1u8vD1 ILE 361 HG23 -0.06 -0.00 -0.06 -0.04 0.93 0.76 1u8vD1 ILE 361 HD13 -0.39 -0.05 -0.16 -0.04 0.88 0.24 1u8vD1 ASP 362 H -0.03 0.50 0.12 -0.55 8.40 8.45 1u8vD1 ASP 362 HA 0.21 0.10 0.67 -0.75 4.63 4.85 1u8vD1 ASP 362 HB2 0.09 0.30 0.05 -0.04 2.71 3.11 1u8vD1 ASP 362 HB3 0.02 -0.06 0.21 -0.04 2.70 2.82 1u8vD1 LEU 363 H 0.08 0.23 0.17 -0.55 8.37 8.30 1u8vD1 LEU 363 HA -0.04 0.09 0.25 -0.75 4.35 3.90 1u8vD1 LEU 363 HB2 0.02 -0.02 0.10 -0.04 1.64 1.71 1u8vD1 LEU 363 HB3 -0.01 0.03 0.00 -0.04 1.64 1.62 1u8vD1 LEU 363 HG 0.04 0.13 0.07 -0.04 1.64 1.84 1u8vD1 LEU 363 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 1u8vD1 LEU 363 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1u8vD1 LEU 364 H 0.01 0.13 -0.08 -0.55 8.37 7.88 1u8vD1 LEU 364 HA -0.01 0.10 0.47 -0.75 4.35 4.16 1u8vD1 LEU 364 HB2 -0.00 0.06 0.08 -0.04 1.64 1.73 1u8vD1 LEU 364 HB3 0.00 -0.03 0.07 -0.04 1.64 1.63 1u8vD1 LEU 364 HG -0.01 -0.02 -0.30 -0.04 1.64 1.28 1u8vD1 LEU 364 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1u8vD1 LEU 364 HD23 -0.01 0.05 -0.07 -0.04 0.89 0.82 1u8vD1 LEU 365 H -0.00 0.11 -0.20 -0.55 8.37 7.73 1u8vD1 LEU 365 HA -0.01 0.06 0.38 -0.75 4.35 4.02 1u8vD1 LEU 365 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1u8vD1 LEU 365 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 1u8vD1 LEU 365 HG 0.00 -0.06 0.01 -0.04 1.64 1.55 1u8vD1 LEU 365 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.81 1u8vD1 LEU 365 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1u8vD1 ALA 366 H -0.03 0.41 -0.26 -0.55 8.40 7.98 1u8vD1 ALA 366 HA -0.04 0.07 0.49 -0.75 4.34 4.11 1u8vD1 ALA 366 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 1u8vD1 ASN 367 H -0.03 0.44 -0.18 -0.55 8.53 8.22 1u8vD1 ASN 367 HA -0.02 0.06 0.48 -0.75 4.76 4.53 1u8vD1 ASN 367 HB2 -0.02 0.13 0.21 -0.04 2.88 3.15 1u8vD1 ASN 367 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.70 1u8vD1 ASN 367 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 1u8vD1 ASN 367 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.53 1u8vD1 VAL 368 H -0.03 0.44 -0.20 -0.55 8.24 7.90 1u8vD1 VAL 368 HA -0.04 0.01 0.48 -0.75 4.13 3.83 1u8vD1 VAL 368 HB -0.02 0.11 0.16 -0.04 2.12 2.33 1u8vD1 VAL 368 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1u8vD1 VAL 368 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.90 1u8vD1 CYS 369 H -0.03 0.48 -0.18 -0.55 8.50 8.22 1u8vD1 CYS 369 HA -0.03 -0.03 0.40 -0.75 4.58 4.17 1u8vD1 CYS 369 HB2 -0.02 0.04 0.03 -0.04 2.97 2.97 1u8vD1 CYS 369 HB3 -0.01 0.18 0.13 -0.04 2.97 3.23 1u8vD1 LYS 370 H -0.01 0.58 -0.08 -0.55 8.42 8.35 1u8vD1 LYS 370 HA 0.01 0.01 0.42 -0.75 4.32 4.00 1u8vD1 LYS 370 HB2 0.11 -0.04 0.14 -0.04 1.87 2.03 1u8vD1 LYS 370 HB3 0.00 0.04 0.17 -0.04 1.79 1.96 1u8vD1 LYS 370 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 1u8vD1 LYS 370 HG3 -0.04 -0.04 -0.38 -0.04 1.46 0.96 1u8vD1 LYS 370 HD2 -0.08 -0.11 0.03 -0.04 1.69 1.49 1u8vD1 LYS 370 HD3 0.16 -0.03 -0.03 -0.04 1.68 1.74 1u8vD1 LYS 370 HE2 -0.01 0.16 -0.23 -0.04 2.99 2.86 1u8vD1 LYS 370 HE3 -0.07 -0.21 -0.14 -0.04 2.99 2.52 1u8vD1 GLN 371 H -0.06 0.48 -0.23 -0.55 8.47 8.11 1u8vD1 GLN 371 HA -0.10 0.04 0.45 -0.75 4.36 3.99 1u8vD1 GLN 371 HB2 -0.06 0.07 0.13 -0.04 2.15 2.25 1u8vD1 GLN 371 HB3 -0.09 0.05 0.13 -0.04 2.02 2.07 1u8vD1 GLN 371 HG2 -0.07 -0.05 -0.03 -0.04 2.40 2.22 1u8vD1 GLN 371 HG3 -0.11 -0.02 -0.06 -0.04 2.39 2.15 1u8vD1 GLN 371 HE21 -0.05 0.17 0.16 -0.04 6.97 7.20 1u8vD1 GLN 371 HE22 -0.06 0.06 0.07 -0.04 7.69 7.71 1u8vD1 ASN 372 H -0.17 0.53 -0.16 -0.55 8.53 8.19 1u8vD1 ASN 372 HA -0.57 -0.01 0.59 -0.75 4.76 4.02 1u8vD1 ASN 372 HB2 -0.23 0.19 0.18 -0.04 2.88 2.98 1u8vD1 ASN 372 HB3 -0.70 -0.10 0.04 -0.04 2.79 1.99 1u8vD1 ASN 372 HD21 -0.05 -0.08 -0.02 -0.04 7.03 6.84 1u8vD1 ASN 372 HD22 -0.08 0.03 -0.04 -0.04 7.74 7.61 1u8vD1 ILE 373 H -0.15 0.51 -0.12 -0.55 8.25 7.94 1u8vD1 ILE 373 HA -0.12 -0.09 0.50 -0.75 4.18 3.70 1u8vD1 ILE 373 HB -0.12 0.23 0.22 -0.04 1.89 2.17 1u8vD1 ILE 373 HG12 -0.03 0.14 -0.01 -0.04 1.49 1.55 1u8vD1 ILE 373 HG13 0.06 -0.06 -0.11 -0.04 1.21 1.05 1u8vD1 ILE 373 HG23 -0.34 0.03 -0.01 -0.04 0.93 0.56 1u8vD1 ILE 373 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 1u8vD1 THR 374 H -0.16 0.37 -0.37 -0.55 8.28 7.57 1u8vD1 THR 374 HA -0.10 0.17 0.31 -0.75 4.39 4.01 1u8vD1 THR 374 HB -0.16 -0.14 0.21 -0.04 4.32 4.19 1u8vD1 THR 374 HG23 -0.13 0.11 0.14 -0.04 1.22 1.30 1u8vD1 ARG 375 H -0.18 0.33 -0.47 -0.55 8.46 7.60 1u8vD1 ARG 375 HA -0.04 0.11 0.82 -0.75 4.34 4.48 1u8vD1 ARG 375 HB2 -0.32 0.07 0.20 -0.04 1.90 1.81 1u8vD1 ARG 375 HB3 0.07 -0.09 0.01 -0.04 1.80 1.75 1u8vD1 ARG 375 HG2 -0.08 -0.04 -0.03 -0.04 1.67 1.48 1u8vD1 ARG 375 HG3 -0.14 0.07 -0.14 -0.04 1.67 1.42 1u8vD1 ARG 375 HD2 -0.20 0.05 -0.01 -0.04 3.22 3.01 1u8vD1 ARG 375 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1u8vD1 PHE 376 H -0.11 0.71 0.24 -0.55 8.34 8.63 1u8vD1 PHE 376 HA 0.02 -0.03 0.21 -0.75 4.62 4.07 1u8vD1 PHE 376 HB2 -0.01 0.13 0.10 -0.04 3.15 3.32 1u8vD1 PHE 376 HB3 0.01 -0.08 -0.02 -0.04 3.06 2.93 1u8vD1 PHE 376 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1u8vD1 PHE 376 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.31 1u8vD1 PHE 376 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1u8vD1 PRO 377 HA -0.05 -0.02 0.53 -0.51 4.44 4.39 1u8vD1 PRO 377 HB2 -0.51 0.11 0.07 -0.04 2.28 1.92 1u8vD1 PRO 377 HB3 -1.40 0.05 0.12 -0.04 2.02 0.75 1u8vD1 PRO 377 HG2 -0.29 0.16 0.16 -0.04 2.03 2.01 1u8vD1 PRO 377 HG3 -0.17 -0.06 0.10 -0.04 2.03 1.85 1u8vD1 PRO 377 HD2 -0.05 0.35 -0.06 -0.04 3.68 3.88 1u8vD1 PRO 377 HD3 0.01 0.03 0.19 -0.04 3.65 3.84 1u8vD1 TYR 378 H 0.18 0.31 -0.37 -0.55 8.29 7.86 1u8vD1 TYR 378 HA -0.03 0.04 0.45 -0.75 4.56 4.28 1u8vD1 TYR 378 HB2 -0.02 0.24 0.12 -0.04 3.06 3.36 1u8vD1 TYR 378 HB3 -0.01 -0.07 0.01 -0.04 2.98 2.86 1u8vD1 TYR 378 HD2 -0.07 0.00 -0.05 -0.04 7.15 6.99 1u8vD1 TYR 378 HE2 -0.11 0.03 -0.01 -0.04 6.85 6.72 1u8vD1 GLU 379 H 0.16 0.38 -0.12 -0.55 8.60 8.48 1u8vD1 GLU 379 HA 0.09 0.02 0.55 -0.75 4.29 4.20 1u8vD1 GLU 379 HB2 0.10 0.03 0.08 -0.04 2.09 2.26 1u8vD1 GLU 379 HB3 0.08 0.10 0.14 -0.04 1.99 2.27 1u8vD1 GLU 379 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1u8vD1 GLU 379 HG3 0.03 -0.03 -0.15 -0.04 2.34 2.15 1u8vD1 ILE 380 H 0.10 0.61 0.03 -0.55 8.25 8.44 1u8vD1 ILE 380 HA 0.06 -0.03 0.44 -0.75 4.18 3.89 1u8vD1 ILE 380 HB 0.20 0.13 0.18 -0.04 1.89 2.35 1u8vD1 ILE 380 HG12 0.06 -0.04 0.09 -0.04 1.49 1.56 1u8vD1 ILE 380 HG13 0.08 0.06 0.04 -0.04 1.21 1.35 1u8vD1 ILE 380 HG23 0.12 -0.02 -0.06 -0.04 0.93 0.93 1u8vD1 ILE 380 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.85 1u8vD1 VAL 381 H 0.12 0.61 -0.17 -0.55 8.24 8.26 1u8vD1 VAL 381 HA 0.07 -0.00 0.50 -0.75 4.13 3.94 1u8vD1 VAL 381 HB 0.04 0.13 0.17 -0.04 2.12 2.42 1u8vD1 VAL 381 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1u8vD1 VAL 381 HG23 0.17 0.01 -0.00 -0.04 0.95 1.08 1u8vD1 ARG 382 H 0.07 0.46 -0.15 -0.55 8.46 8.29 1u8vD1 ARG 382 HA 0.04 0.01 0.40 -0.75 4.34 4.05 1u8vD1 ARG 382 HB2 0.07 0.11 0.17 -0.04 1.90 2.21 1u8vD1 ARG 382 HB3 0.05 0.06 0.16 -0.04 1.80 2.04 1u8vD1 ARG 382 HG2 0.04 -0.05 -0.11 -0.04 1.67 1.51 1u8vD1 ARG 382 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 1u8vD1 ARG 382 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1u8vD1 ARG 382 HD3 0.05 0.03 0.01 -0.04 3.22 3.26 1u8vD1 LEU 383 H 0.05 0.62 -0.12 -0.55 8.37 8.36 1u8vD1 LEU 383 HA 0.04 -0.00 0.47 -0.75 4.35 4.11 1u8vD1 LEU 383 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 1u8vD1 LEU 383 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 1u8vD1 LEU 383 HG 0.04 0.15 0.08 -0.04 1.64 1.86 1u8vD1 LEU 383 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 1u8vD1 LEU 383 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1u8vD1 ALA 384 H 0.04 0.49 -0.19 -0.55 8.40 8.19 1u8vD1 ALA 384 HA 0.03 -0.03 0.44 -0.75 4.34 4.03 1u8vD1 ALA 384 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1u8vD1 GLU 385 H 0.03 0.54 -0.17 -0.55 8.60 8.46 1u8vD1 GLU 385 HA 0.02 0.01 0.32 -0.75 4.29 3.89 1u8vD1 GLU 385 HB2 0.03 0.15 0.14 -0.04 2.09 2.37 1u8vD1 GLU 385 HB3 0.02 -0.07 -0.04 -0.04 1.99 1.87 1u8vD1 GLU 385 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1u8vD1 GLU 385 HG3 0.02 0.22 0.04 -0.04 2.34 2.58 1u8vD1 ASP 386 H 0.04 0.44 -0.18 -0.55 8.40 8.14 1u8vD1 ASP 386 HA 0.04 -0.03 0.43 -0.75 4.63 4.32 1u8vD1 ASP 386 HB2 0.04 0.01 0.12 -0.04 2.71 2.85 1u8vD1 ASP 386 HB3 0.05 0.17 0.19 -0.04 2.70 3.06 1u8vD1 ILE 387 H 0.04 0.51 -0.12 -0.55 8.25 8.13 1u8vD1 ILE 387 HA 0.04 -0.05 0.28 -0.75 4.18 3.70 1u8vD1 ILE 387 HB 0.02 0.10 0.16 -0.04 1.89 2.13 1u8vD1 ILE 387 HG12 -0.02 -0.11 0.02 -0.04 1.49 1.34 1u8vD1 ILE 387 HG13 0.03 0.06 0.05 -0.04 1.21 1.31 1u8vD1 ILE 387 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1u8vD1 ILE 387 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.70 1u8vD1 ALA 388 H 0.03 0.46 -0.26 -0.55 8.40 8.08 1u8vD1 ALA 388 HA 0.03 -0.03 0.31 -0.75 4.34 3.89 1u8vD1 ALA 388 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1u8vD1 GLY 389 H 0.04 0.40 -0.17 -0.55 8.43 8.15 1u8vD1 GLY 389 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 1u8vD1 GLY 389 HA3 0.05 0.12 0.76 -0.51 4.01 4.43 1u8vD1 GLY 390 H 0.04 0.16 0.14 -0.55 8.43 8.22 1u8vD1 GLY 390 HA2 0.02 0.12 0.30 -0.51 4.01 3.95 1u8vD1 GLY 390 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 1u8vD1 LEU 391 H 0.03 0.17 -0.27 -0.55 8.37 7.76 1u8vD1 LEU 391 HA -0.02 0.01 0.29 -0.75 4.35 3.87 1u8vD1 LEU 391 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 1u8vD1 LEU 391 HB3 -0.01 0.10 -0.04 -0.04 1.64 1.66 1u8vD1 LEU 391 HG -0.17 -0.02 -0.09 -0.04 1.64 1.31 1u8vD1 LEU 391 HD13 -0.39 -0.03 -0.06 -0.04 0.93 0.41 1u8vD1 LEU 391 HD23 -0.12 0.02 -0.03 -0.04 0.89 0.72 1u8vD1 MET 392 H 0.01 0.34 -0.45 -0.55 8.47 7.82 1u8vD1 MET 392 HA -0.02 0.03 0.28 -0.75 4.52 4.06 1u8vD1 MET 392 HB2 -0.00 0.02 0.08 -0.04 2.15 2.22 1u8vD1 MET 392 HB3 0.01 0.01 0.06 -0.04 2.03 2.06 1u8vD1 MET 392 HG2 0.01 0.30 0.01 -0.04 2.63 2.92 1u8vD1 MET 392 HG3 0.00 -0.04 -0.21 -0.04 2.56 2.27 1u8vD1 MET 392 HE3 -0.01 -0.00 -0.27 -0.04 2.10 1.77 1u8vD1 VAL 393 H -0.00 0.42 -0.36 -0.55 8.24 7.75 1u8vD1 VAL 393 HA -0.00 0.22 1.01 -0.75 4.13 4.61 1u8vD1 VAL 393 HB 0.01 -0.04 0.14 -0.04 2.12 2.18 1u8vD1 VAL 393 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1u8vD1 VAL 393 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1u8vD1 THR 394 H -0.01 0.24 -0.06 -0.55 8.28 7.90 1u8vD1 THR 394 HA 0.01 0.22 0.94 -0.75 4.39 4.81 1u8vD1 THR 394 HB 0.03 -0.04 0.13 -0.04 4.32 4.39 1u8vD1 THR 394 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 1u8vD1 MET 395 H -0.03 0.19 -0.11 -0.55 8.47 7.97 1u8vD1 MET 395 HA -0.17 0.05 0.33 -0.75 4.52 3.98 1u8vD1 MET 395 HB2 -0.13 0.16 0.08 -0.04 2.15 2.22 1u8vD1 MET 395 HB3 -0.05 -0.04 0.04 -0.04 2.03 1.94 1u8vD1 MET 395 HG2 0.07 0.21 -0.17 -0.04 2.63 2.70 1u8vD1 MET 395 HG3 -0.16 -0.04 -0.01 -0.04 2.56 2.31 1u8vD1 MET 395 HE3 -0.09 0.04 -0.06 -0.04 2.10 1.95 1u8vD1 PRO 396 HA 0.09 0.05 0.54 -0.51 4.44 4.62 1u8vD1 PRO 396 HB2 0.18 0.00 -0.07 -0.04 2.28 2.35 1u8vD1 PRO 396 HB3 0.09 -0.06 0.08 -0.04 2.02 2.09 1u8vD1 PRO 396 HG2 0.24 0.02 0.04 -0.04 2.03 2.29 1u8vD1 PRO 396 HG3 0.14 0.07 0.07 -0.04 2.03 2.28 1u8vD1 PRO 396 HD2 0.10 0.07 0.15 -0.04 3.68 3.96 1u8vD1 PRO 396 HD3 -0.05 0.20 0.21 -0.04 3.65 3.98 1u8vD1 SER 397 H 0.10 0.07 0.14 -0.55 8.46 8.23 1u8vD1 SER 397 HA 0.09 0.20 0.32 -0.75 4.49 4.35 1u8vD1 SER 397 HB2 0.06 -0.04 0.15 -0.04 3.95 4.08 1u8vD1 SER 397 HB3 0.06 0.14 0.15 -0.04 3.93 4.24 1u8vD1 GLU 398 H 0.06 0.16 0.16 -0.55 8.60 8.44 1u8vD1 GLU 398 HA 0.12 0.15 0.45 -0.75 4.29 4.25 1u8vD1 GLU 398 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 1u8vD1 GLU 398 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 1u8vD1 GLU 398 HG2 0.04 0.06 -0.31 -0.04 2.34 2.10 1u8vD1 GLU 398 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1u8vD1 ALA 399 H 0.08 0.05 -0.21 -0.55 8.40 7.77 1u8vD1 ALA 399 HA 0.06 0.15 0.38 -0.75 4.34 4.18 1u8vD1 ALA 399 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1u8vD1 ASP 400 H 0.11 0.09 -0.32 -0.55 8.40 7.74 1u8vD1 ASP 400 HA 0.05 0.01 0.45 -0.75 4.63 4.40 1u8vD1 ASP 400 HB2 0.11 0.17 0.02 -0.04 2.71 2.97 1u8vD1 ASP 400 HB3 0.01 0.04 -0.06 -0.04 2.70 2.64 1u8vD1 PHE 401 H 0.38 0.43 -0.16 -0.55 8.34 8.43 1u8vD1 PHE 401 HA 0.09 0.02 0.33 -0.75 4.62 4.30 1u8vD1 PHE 401 HB2 0.04 0.03 0.10 -0.04 3.15 3.28 1u8vD1 PHE 401 HB3 0.05 -0.03 -0.02 -0.04 3.06 3.02 1u8vD1 PHE 401 HD2 0.07 0.09 -0.16 -0.04 7.28 7.25 1u8vD1 PHE 401 HE2 0.10 0.09 -0.15 -0.04 7.38 7.38 1u8vD1 PHE 401 HZ -0.04 0.04 -0.05 -0.04 7.32 7.23 1u8vD1 LYS 402 H 0.14 0.30 -0.54 -0.55 8.42 7.77 1u8vD1 LYS 402 HA 0.08 0.18 0.90 -0.75 4.32 4.73 1u8vD1 LYS 402 HB2 0.07 0.06 0.05 -0.04 1.87 2.00 1u8vD1 LYS 402 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 1u8vD1 LYS 402 HG2 0.07 0.01 -0.06 -0.04 1.46 1.44 1u8vD1 LYS 402 HG3 0.09 0.03 -0.08 -0.04 1.46 1.45 1u8vD1 LYS 402 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.63 1u8vD1 LYS 402 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1u8vD1 LYS 402 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1u8vD1 LYS 402 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1u8vD1 SER 403 H 0.06 0.42 -0.25 -0.55 8.46 8.15 1u8vD1 SER 403 HA 0.03 0.06 0.40 -0.75 4.49 4.23 1u8vD1 SER 403 HB2 0.04 0.15 0.17 -0.04 3.95 4.26 1u8vD1 SER 403 HB3 0.04 -0.01 0.22 -0.04 3.93 4.13 1u8vD1 GLU 404 H 0.02 0.19 0.22 -0.55 8.60 8.48 1u8vD1 GLU 404 HA 0.01 0.12 0.76 -0.75 4.29 4.43 1u8vD1 GLU 404 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 1u8vD1 GLU 404 HB3 0.01 0.02 0.18 -0.04 1.99 2.15 1u8vD1 GLU 404 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1u8vD1 GLU 404 HG3 0.02 0.06 0.10 -0.04 2.34 2.48 1u8vD1 THR 405 H 0.03 0.01 -0.19 -0.55 8.28 7.57 1u8vD1 THR 405 HA 0.02 0.09 0.52 -0.75 4.39 4.27 1u8vD1 THR 405 HB 0.03 -0.08 0.09 -0.04 4.32 4.32 1u8vD1 THR 405 HG23 0.02 0.04 -0.12 -0.04 1.22 1.13 1u8vD1 VAL 406 H 0.02 0.14 0.20 -0.55 8.24 8.05 1u8vD1 VAL 406 HA 0.04 0.10 0.44 -0.75 4.13 3.95 1u8vD1 VAL 406 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 1u8vD1 VAL 406 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 1u8vD1 VAL 406 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1u8vD1 VAL 407 H 0.12 0.55 0.34 -0.55 8.24 8.70 1u8vD1 VAL 407 HA 0.06 0.23 0.88 -0.75 4.13 4.53 1u8vD1 VAL 407 HB 0.03 -0.01 0.07 -0.04 2.12 2.16 1u8vD1 VAL 407 HG13 0.04 0.00 -0.26 -0.04 0.97 0.71 1u8vD1 VAL 407 HG23 0.21 -0.02 -0.21 -0.04 0.95 0.89 1u8vD1 GLY 408 H 0.17 0.40 0.17 -0.55 8.43 8.62 1u8vD1 GLY 408 HA2 0.27 0.18 0.60 -0.51 4.01 4.55 1u8vD1 GLY 408 HA3 0.28 -0.08 0.33 -0.51 4.01 4.03 1u8vD1 ARG 409 H 0.11 0.20 0.17 -0.55 8.46 8.39 1u8vD1 ARG 409 HA 0.04 0.13 0.39 -0.75 4.34 4.14 1u8vD1 ARG 409 HB2 0.06 -0.05 0.13 -0.04 1.90 2.00 1u8vD1 ARG 409 HB3 0.03 0.05 -0.03 -0.04 1.80 1.81 1u8vD1 ARG 409 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 1u8vD1 ARG 409 HG3 0.03 0.01 0.09 -0.04 1.67 1.76 1u8vD1 ARG 409 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 1u8vD1 ARG 409 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1u8vD1 ASP 410 H 0.05 -0.03 -0.35 -0.55 8.40 7.52 1u8vD1 ASP 410 HA 0.01 0.28 0.83 -0.75 4.63 5.00 1u8vD1 ASP 410 HB2 -0.01 -0.08 0.04 -0.04 2.71 2.63 1u8vD1 ASP 410 HB3 -0.02 0.05 0.17 -0.04 2.70 2.86 1u8vD1 GLY 411 H 0.03 0.61 -0.35 -0.55 8.43 8.16 1u8vD1 GLY 411 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 1u8vD1 GLY 411 HA3 -0.01 0.14 0.54 -0.51 4.01 4.18 1u8vD1 GLU 412 H -0.02 -0.09 -0.20 -0.55 8.60 7.75 1u8vD1 GLU 412 HA -0.14 0.14 0.44 -0.75 4.29 3.98 1u8vD1 GLU 412 HB2 -0.35 -0.11 0.05 -0.04 2.09 1.65 1u8vD1 GLU 412 HB3 -0.70 0.07 0.03 -0.04 1.99 1.35 1u8vD1 GLU 412 HG2 -0.43 0.08 -0.03 -0.04 2.34 1.92 1u8vD1 GLU 412 HG3 -0.19 0.10 -0.09 -0.04 2.34 2.12 1u8vD1 THR 413 H -0.11 0.10 0.20 -0.55 8.28 7.92 1u8vD1 THR 413 HA 0.05 0.28 0.76 -0.75 4.39 4.72 1u8vD1 THR 413 HB 0.02 0.05 0.03 -0.04 4.32 4.38 1u8vD1 THR 413 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.16 1u8vD1 ILE 414 H 0.07 0.54 0.18 -0.55 8.25 8.49 1u8vD1 ILE 414 HA 0.17 0.03 0.47 -0.75 4.18 4.10 1u8vD1 ILE 414 HB 0.04 -0.04 0.18 -0.04 1.89 2.03 1u8vD1 ILE 414 HG12 0.05 0.01 0.02 -0.04 1.49 1.52 1u8vD1 ILE 414 HG13 0.06 0.13 0.03 -0.04 1.21 1.39 1u8vD1 ILE 414 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 1u8vD1 ILE 414 HD13 0.03 -0.02 0.00 -0.04 0.88 0.85 1u8vD1 GLY 415 H 0.03 0.44 -0.02 -0.55 8.43 8.33 1u8vD1 GLY 415 HA2 -0.02 0.09 0.39 -0.51 4.01 3.96 1u8vD1 GLY 415 HA3 0.02 0.17 0.18 -0.51 4.01 3.88 1u8vD1 ASP 416 H -0.04 0.02 -0.28 -0.55 8.40 7.56 1u8vD1 ASP 416 HA -0.09 0.06 0.46 -0.75 4.63 4.31 1u8vD1 ASP 416 HB2 -0.26 0.11 0.17 -0.04 2.71 2.69 1u8vD1 ASP 416 HB3 -0.31 0.03 0.01 -0.04 2.70 2.39 1u8vD1 PHE 417 H 0.04 0.48 -0.19 -0.55 8.34 8.12 1u8vD1 PHE 417 HA -0.11 0.01 0.35 -0.75 4.62 4.11 1u8vD1 PHE 417 HB2 0.00 0.12 0.14 -0.04 3.15 3.37 1u8vD1 PHE 417 HB3 0.13 -0.00 -0.01 -0.04 3.06 3.14 1u8vD1 PHE 417 HD2 0.04 0.06 -0.11 -0.04 7.28 7.23 1u8vD1 PHE 417 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 1u8vD1 PHE 417 HZ 0.02 -0.11 -0.00 -0.04 7.32 7.18 1u8vD1 CYS 418 H -0.00 0.51 -0.13 -0.55 8.50 8.33 1u8vD1 CYS 418 HA -0.07 0.03 0.43 -0.75 4.58 4.21 1u8vD1 CYS 418 HB2 -0.47 0.11 0.10 -0.04 2.97 2.67 1u8vD1 CYS 418 HB3 -1.66 -0.03 -0.06 -0.04 2.97 1.18 1u8vD1 ASN 419 H -0.01 0.60 -0.08 -0.55 8.53 8.49 1u8vD1 ASN 419 HA 0.24 -0.03 0.36 -0.75 4.76 4.59 1u8vD1 ASN 419 HB2 0.02 0.14 0.17 -0.04 2.88 3.17 1u8vD1 ASN 419 HB3 0.05 -0.08 0.05 -0.04 2.79 2.78 1u8vD1 ASN 419 HD21 0.22 0.02 0.07 -0.04 7.03 7.30 1u8vD1 ASN 419 HD22 0.08 0.28 0.08 -0.04 7.74 8.14 1u8vD1 LYS 420 H -0.07 0.43 -0.23 -0.55 8.42 7.99 1u8vD1 LYS 420 HA -0.11 0.02 0.54 -0.75 4.32 4.02 1u8vD1 LYS 420 HB2 -0.24 -0.05 0.11 -0.04 1.87 1.64 1u8vD1 LYS 420 HB3 -0.31 0.07 0.21 -0.04 1.79 1.72 1u8vD1 LYS 420 HG2 -0.75 0.06 -0.34 -0.04 1.46 0.38 1u8vD1 LYS 420 HG3 -0.32 -0.03 -0.01 -0.04 1.46 1.05 1u8vD1 LYS 420 HD2 -0.38 -0.05 -0.02 -0.04 1.69 1.20 1u8vD1 LYS 420 HD3 -0.73 -0.01 -0.00 -0.04 1.68 0.90 1u8vD1 LYS 420 HE2 -0.30 -0.05 -0.02 -0.04 2.99 2.58 1u8vD1 LYS 420 HE3 -0.69 0.04 -0.04 -0.04 2.99 2.25 1u8vD1 PHE 421 H -0.06 0.62 0.03 -0.55 8.34 8.37 1u8vD1 PHE 421 HA -0.12 0.07 0.26 -0.75 4.62 4.07 1u8vD1 PHE 421 HB2 -0.48 0.12 0.16 -0.04 3.15 2.91 1u8vD1 PHE 421 HB3 -0.56 -0.03 0.07 -0.04 3.06 2.49 1u8vD1 PHE 421 HD2 -0.07 0.06 0.05 -0.04 7.28 7.28 1u8vD1 PHE 421 HE2 0.03 -0.04 0.00 -0.04 7.38 7.33 1u8vD1 PHE 421 HZ 0.03 -0.04 0.00 -0.04 7.32 7.26 1u8vD1 PHE 422 H 0.13 0.30 -0.35 -0.55 8.34 7.87 1u8vD1 PHE 422 HA 0.14 0.18 0.75 -0.75 4.62 4.94 1u8vD1 PHE 422 HB2 0.28 0.09 0.07 -0.04 3.15 3.56 1u8vD1 PHE 422 HB3 0.20 -0.06 0.13 -0.04 3.06 3.28 1u8vD1 PHE 422 HD2 0.11 0.06 0.01 -0.04 7.28 7.42 1u8vD1 PHE 422 HE2 0.02 -0.05 -0.02 -0.04 7.38 7.29 1u8vD1 PHE 422 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1u8vD1 ALA 423 H 0.11 0.26 -0.33 -0.55 8.40 7.90 1u8vD1 ALA 423 HA 0.09 -0.07 0.58 -0.75 4.34 4.18 1u8vD1 ALA 423 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1u8vD1 ALA 424 H 0.04 0.09 -0.00 -0.55 8.40 7.98 1u8vD1 ALA 424 HA 0.07 0.12 0.68 -0.75 4.34 4.45 1u8vD1 ALA 424 HB3 0.08 0.05 0.09 -0.04 1.41 1.59 1u8vD1 ALA 425 H 0.06 0.61 0.24 -0.55 8.40 8.76 1u8vD1 ALA 425 HA 0.03 0.10 0.45 -0.75 4.34 4.17 1u8vD1 ALA 425 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 1u8vD1 PRO 426 HA -0.00 0.15 0.45 -0.51 4.44 4.52 1u8vD1 PRO 426 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1u8vD1 PRO 426 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 1u8vD1 PRO 426 HG2 0.02 0.01 0.10 -0.04 2.03 2.11 1u8vD1 PRO 426 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 1u8vD1 PRO 426 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 1u8vD1 PRO 426 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1u8vD1 THR 427 H 0.03 0.09 -0.40 -0.55 8.28 7.46 1u8vD1 THR 427 HA 0.03 0.05 0.43 -0.75 4.39 4.15 1u8vD1 THR 427 HB 0.07 -0.04 0.05 -0.04 4.32 4.36 1u8vD1 THR 427 HG23 0.18 0.00 -0.24 -0.04 1.22 1.12 1u8vD1 CYS 428 H -0.08 0.45 -0.35 -0.55 8.50 7.99 1u8vD1 CYS 428 HA -0.23 0.09 0.81 -0.75 4.58 4.50 1u8vD1 CYS 428 HB2 -0.81 -0.07 0.05 -0.04 2.97 2.10 1u8vD1 CYS 428 HB3 -1.38 0.01 -0.18 -0.04 2.97 1.38 1u8vD1 THR 429 H -0.16 0.06 0.14 -0.55 8.28 7.78 1u8vD1 THR 429 HA -0.05 0.25 0.79 -0.75 4.39 4.62 1u8vD1 THR 429 HB -0.03 -0.01 0.18 -0.04 4.32 4.42 1u8vD1 THR 429 HG23 -0.04 0.05 0.06 -0.04 1.22 1.24 1u8vD1 THR 430 H 0.00 0.22 0.14 -0.55 8.28 8.09 1u8vD1 THR 430 HA 0.03 0.20 0.43 -0.75 4.39 4.29 1u8vD1 THR 430 HB 0.12 -0.11 0.13 -0.04 4.32 4.42 1u8vD1 THR 430 HG23 0.29 0.06 -0.17 -0.04 1.22 1.36 1u8vD1 GLU 431 H 0.00 0.08 -0.14 -0.55 8.60 8.00 1u8vD1 GLU 431 HA -0.09 0.09 0.31 -0.75 4.29 3.85 1u8vD1 GLU 431 HB2 -0.01 0.05 0.07 -0.04 2.09 2.16 1u8vD1 GLU 431 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1u8vD1 GLU 431 HG2 -0.04 0.02 -0.36 -0.04 2.34 1.93 1u8vD1 GLU 431 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.22 1u8vD1 GLU 432 H -0.08 0.05 -0.23 -0.55 8.60 7.79 1u8vD1 GLU 432 HA -0.02 0.04 0.43 -0.75 4.29 3.99 1u8vD1 GLU 432 HB2 -0.29 0.04 0.16 -0.04 2.09 1.96 1u8vD1 GLU 432 HB3 -0.12 0.07 0.05 -0.04 1.99 1.94 1u8vD1 GLU 432 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1u8vD1 GLU 432 HG3 -0.05 -0.11 0.06 -0.04 2.34 2.20 1u8vD1 ARG 433 H -0.14 0.44 -0.27 -0.55 8.46 7.94 1u8vD1 ARG 433 HA 0.19 0.02 0.41 -0.75 4.34 4.21 1u8vD1 ARG 433 HB2 -0.11 -0.01 0.05 -0.04 1.90 1.79 1u8vD1 ARG 433 HB3 -0.00 0.15 0.14 -0.04 1.80 2.05 1u8vD1 ARG 433 HG2 0.07 -0.04 -0.16 -0.04 1.67 1.50 1u8vD1 ARG 433 HG3 0.16 -0.06 0.02 -0.04 1.67 1.75 1u8vD1 ARG 433 HD2 0.08 -0.00 -0.11 -0.04 3.22 3.14 1u8vD1 ARG 433 HD3 0.09 0.22 -0.03 -0.04 3.22 3.47 1u8vD1 MET 434 H -0.06 0.58 -0.05 -0.55 8.47 8.39 1u8vD1 MET 434 HA -0.08 0.05 0.45 -0.75 4.52 4.19 1u8vD1 MET 434 HB2 -0.27 0.01 0.09 -0.04 2.15 1.94 1u8vD1 MET 434 HB3 -0.32 -0.06 -0.00 -0.04 2.03 1.61 1u8vD1 MET 434 HG2 -0.14 0.25 -0.02 -0.04 2.63 2.68 1u8vD1 MET 434 HG3 -0.88 -0.07 -0.07 -0.04 2.56 1.50 1u8vD1 MET 434 HE3 0.07 0.01 -0.12 -0.04 2.10 2.02 1u8vD1 ARG 435 H -0.03 0.54 -0.14 -0.55 8.46 8.28 1u8vD1 ARG 435 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 1u8vD1 ARG 435 HB2 0.03 0.13 0.18 -0.04 1.90 2.20 1u8vD1 ARG 435 HB3 0.02 -0.00 0.03 -0.04 1.80 1.81 1u8vD1 ARG 435 HG2 -0.02 -0.08 0.06 -0.04 1.67 1.58 1u8vD1 ARG 435 HG3 -0.04 0.10 0.05 -0.04 1.67 1.74 1u8vD1 ARG 435 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1u8vD1 ARG 435 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1u8vD1 VAL 436 H 0.10 0.46 -0.13 -0.55 8.24 8.12 1u8vD1 VAL 436 HA 0.09 0.05 0.46 -0.75 4.13 3.98 1u8vD1 VAL 436 HB 0.10 0.02 0.12 -0.04 2.12 2.31 1u8vD1 VAL 436 HG13 0.11 0.04 -0.01 -0.04 0.97 1.07 1u8vD1 VAL 436 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.95 1u8vD1 LEU 437 H 0.06 0.49 -0.12 -0.55 8.37 8.25 1u8vD1 LEU 437 HA 0.05 0.02 0.49 -0.75 4.35 4.15 1u8vD1 LEU 437 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 1u8vD1 LEU 437 HB3 -0.00 -0.08 -0.05 -0.04 1.64 1.47 1u8vD1 LEU 437 HG 0.06 0.11 0.08 -0.04 1.64 1.85 1u8vD1 LEU 437 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1u8vD1 LEU 437 HD23 0.04 -0.01 0.00 -0.04 0.89 0.89 1u8vD1 ARG 438 H 0.02 0.60 -0.15 -0.55 8.46 8.37 1u8vD1 ARG 438 HA -0.01 0.06 0.59 -0.75 4.34 4.22 1u8vD1 ARG 438 HB2 0.01 0.10 0.21 -0.04 1.90 2.18 1u8vD1 ARG 438 HB3 0.01 -0.07 0.04 -0.04 1.80 1.73 1u8vD1 ARG 438 HG2 -0.06 0.06 -0.00 -0.04 1.67 1.63 1u8vD1 ARG 438 HG3 -0.05 -0.12 -0.19 -0.04 1.67 1.26 1u8vD1 ARG 438 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1u8vD1 ARG 438 HD3 -0.02 0.04 0.04 -0.04 3.22 3.23 1u8vD1 PHE 439 H 0.17 0.54 -0.04 -0.55 8.34 8.46 1u8vD1 PHE 439 HA -0.00 -0.07 0.53 -0.75 4.62 4.33 1u8vD1 PHE 439 HB2 -0.00 0.12 0.19 -0.04 3.15 3.42 1u8vD1 PHE 439 HB3 -0.01 0.12 0.22 -0.04 3.06 3.35 1u8vD1 PHE 439 HD2 -0.01 0.07 -0.12 -0.04 7.28 7.19 1u8vD1 PHE 439 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.21 1u8vD1 PHE 439 HZ -0.06 0.01 -0.08 -0.04 7.32 7.14 1u8vD1 LEU 440 H 0.10 0.52 -0.21 -0.55 8.37 8.23 1u8vD1 LEU 440 HA -0.20 0.01 0.47 -0.75 4.35 3.87 1u8vD1 LEU 440 HB2 0.03 0.15 0.15 -0.04 1.64 1.93 1u8vD1 LEU 440 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.50 1u8vD1 LEU 440 HG 0.21 0.06 -0.01 -0.04 1.64 1.86 1u8vD1 LEU 440 HD13 0.05 0.00 -0.14 -0.04 0.93 0.81 1u8vD1 LEU 440 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1u8vD1 GLU 441 H -0.03 0.59 -0.03 -0.55 8.60 8.58 1u8vD1 GLU 441 HA -0.04 -0.00 0.47 -0.75 4.29 3.97 1u8vD1 GLU 441 HB2 -0.02 0.28 0.23 -0.04 2.09 2.55 1u8vD1 GLU 441 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 1u8vD1 GLU 441 HG2 -0.02 -0.19 -0.09 -0.04 2.34 2.00 1u8vD1 GLU 441 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1u8vD1 ASN 442 H -0.12 0.60 -0.30 -0.55 8.53 8.17 1u8vD1 ASN 442 HA -0.06 -0.11 0.41 -0.75 4.76 4.25 1u8vD1 ASN 442 HB2 -0.05 0.15 0.07 -0.04 2.88 3.00 1u8vD1 ASN 442 HB3 -0.19 0.15 0.17 -0.04 2.79 2.89 1u8vD1 ASN 442 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.05 1u8vD1 ASN 442 HD22 -0.10 0.12 -0.01 -0.04 7.74 7.71 1u8vD1 ILE 443 H -0.32 0.51 -0.18 -0.55 8.25 7.71 1u8vD1 ILE 443 HA -0.13 -0.08 0.59 -0.75 4.18 3.81 1u8vD1 ILE 443 HB -0.48 0.02 0.00 -0.04 1.89 1.39 1u8vD1 ILE 443 HG12 -0.22 -0.00 -0.07 -0.04 1.49 1.15 1u8vD1 ILE 443 HG13 -0.09 -0.05 -0.11 -0.04 1.21 0.92 1u8vD1 ILE 443 HG23 -0.38 0.04 -0.05 -0.04 0.93 0.50 1u8vD1 ILE 443 HD13 -0.27 0.02 -0.01 -0.04 0.88 0.58 1u8vD1 CYS 444 H -0.11 0.56 -0.07 -0.55 8.50 8.34 1u8vD1 CYS 444 HA -0.02 0.11 0.78 -0.75 4.58 4.70 1u8vD1 CYS 444 HB2 -0.03 0.05 0.08 -0.04 2.97 3.03 1u8vD1 CYS 444 HB3 -0.01 -0.05 0.02 -0.04 2.97 2.89 1u8vD1 LEU 445 H -0.04 0.36 0.03 -0.55 8.37 8.17 1u8vD1 LEU 445 HA -0.01 0.19 0.95 -0.75 4.35 4.72 1u8vD1 LEU 445 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 1u8vD1 LEU 445 HB3 0.00 -0.09 0.02 -0.04 1.64 1.53 1u8vD1 LEU 445 HG 0.01 0.05 -0.07 -0.04 1.64 1.58 1u8vD1 LEU 445 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 1u8vD1 LEU 445 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1u8vD1 GLY 446 H -0.04 0.20 0.09 -0.55 8.43 8.13 1u8vD1 GLY 446 HA2 0.00 0.05 0.46 -0.51 4.01 4.02 1u8vD1 GLY 446 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.87 1u8vD1 ALA 447 H 0.01 0.15 0.22 -0.55 8.40 8.23 1u8vD1 ALA 447 HA 0.03 0.02 0.35 -0.75 4.34 3.99 1u8vD1 ALA 447 HB3 0.05 0.02 0.13 -0.04 1.41 1.58 1u8vD1 SER 448 H -0.03 0.31 -0.04 -0.55 8.46 8.16 1u8vD1 SER 448 HA 0.02 0.01 0.68 -0.75 4.49 4.44 1u8vD1 SER 448 HB2 -0.11 0.04 -0.17 -0.04 3.95 3.67 1u8vD1 SER 448 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 1u8vD1 ALA 449 H -0.03 0.41 -0.29 -0.55 8.40 7.94 1u8vD1 ALA 449 HA 0.00 0.17 0.53 -0.75 4.34 4.29 1u8vD1 ALA 449 HB3 -0.03 0.03 -0.40 -0.04 1.41 0.97 1u8vD1 VAL 450 H 0.00 0.36 -0.26 -0.55 8.24 7.79 1u8vD1 VAL 450 HA -0.01 -0.01 0.50 -0.75 4.13 3.86 1u8vD1 VAL 450 HB 0.02 0.23 0.22 -0.04 2.12 2.54 1u8vD1 VAL 450 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1u8vD1 VAL 450 HG23 0.01 0.01 0.14 -0.04 0.95 1.08 1u8vD1 GLY 451 H 0.02 0.24 -0.20 -0.55 8.43 7.94 1u8vD1 GLY 451 HA2 -0.01 -0.01 0.49 -0.51 4.01 3.97 1u8vD1 GLY 451 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1u8vD1 TYR 452 H 0.09 0.68 0.11 -0.55 8.29 8.62 1u8vD1 TYR 452 HA -0.09 0.02 0.26 -0.75 4.56 4.00 1u8vD1 TYR 452 HB2 -0.05 -0.01 0.07 -0.04 3.06 3.03 1u8vD1 TYR 452 HB3 -0.10 0.12 0.09 -0.04 2.98 3.05 1u8vD1 TYR 452 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.02 1u8vD1 TYR 452 HE2 -0.02 0.06 0.04 -0.04 6.85 6.89 1u8vD1 ARG 453 H -0.13 0.47 -0.14 -0.55 8.46 8.10 1u8vD1 ARG 453 HA -0.73 0.15 0.82 -0.75 4.34 3.83 1u8vD1 ARG 453 HB2 -0.24 0.11 0.18 -0.04 1.90 1.91 1u8vD1 ARG 453 HB3 -0.75 -0.05 0.02 -0.04 1.80 0.98 1u8vD1 ARG 453 HG2 -0.77 -0.04 -0.08 -0.04 1.67 0.74 1u8vD1 ARG 453 HG3 -0.23 -0.01 -0.09 -0.04 1.67 1.31 1u8vD1 ARG 453 HD2 -0.17 -0.05 0.05 -0.04 3.22 3.01 1u8vD1 ARG 453 HD3 -0.09 0.13 0.08 -0.04 3.22 3.29 1u8vD1 THR 454 H -0.10 0.35 0.13 -0.55 8.28 8.11 1u8vD1 THR 454 HA 0.04 0.04 0.27 -0.75 4.39 3.99 1u8vD1 THR 454 HB 0.01 0.12 0.21 -0.04 4.32 4.61 1u8vD1 THR 454 HG23 0.10 -0.02 0.03 -0.04 1.22 1.29 1u8vD1 GLU 455 H -0.06 0.62 0.15 -0.55 8.60 8.76 1u8vD1 GLU 455 HA -0.04 -0.07 0.66 -0.75 4.29 4.08 1u8vD1 GLU 455 HB2 -0.03 0.00 0.16 -0.04 2.09 2.19 1u8vD1 GLU 455 HB3 -0.08 0.24 0.14 -0.04 1.99 2.24 1u8vD1 GLU 455 HG2 -0.01 -0.07 0.12 -0.04 2.34 2.35 1u8vD1 GLU 455 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 1u8vD1 SER 456 H -0.21 0.27 -0.47 -0.55 8.46 7.50 1u8vD1 SER 456 HA -0.47 -0.05 0.45 -0.75 4.49 3.67 1u8vD1 SER 456 HB2 -0.26 0.16 0.10 -0.04 3.95 3.91 1u8vD1 SER 456 HB3 -0.25 0.20 0.04 -0.04 3.93 3.88 1u8vD1 MET 457 H -0.10 0.28 -0.22 -0.55 8.47 7.89 1u8vD1 MET 457 HA -0.18 0.05 0.61 -0.75 4.52 4.25 1u8vD1 MET 457 HB2 -0.00 0.02 0.13 -0.04 2.15 2.26 1u8vD1 MET 457 HB3 -0.21 0.10 0.21 -0.04 2.03 2.09 1u8vD1 MET 457 HG2 -0.40 -0.09 0.03 -0.04 2.63 2.13 1u8vD1 MET 457 HG3 -1.06 -0.05 -0.19 -0.04 2.56 1.21 1u8vD1 MET 457 HE3 -0.36 0.01 0.08 -0.04 2.10 1.79 1u8vD1 HIS 458 H -0.11 0.33 -0.00 -0.55 8.41 8.08 1u8vD1 HIS 458 HA -0.06 0.13 0.49 -0.75 4.63 4.44 1u8vD1 HIS 458 HB2 -0.10 0.06 0.07 -0.04 3.26 3.25 1u8vD1 HIS 458 HB3 -0.10 -0.11 -0.03 -0.04 3.20 2.91 1u8vD1 HIS 458 HD2 -0.05 0.03 0.01 -0.04 6.97 6.91 1u8vD1 HIS 458 HE1 -0.04 -0.05 0.02 -0.04 7.75 7.62 1u8vD1 GLY 459 H -0.08 0.56 0.10 -0.55 8.43 8.46 1u8vD1 GLY 459 HA2 0.05 -0.14 0.36 -0.51 4.01 3.77 1u8vD1 GLY 459 HA3 -0.01 0.04 0.32 -0.51 4.01 3.86 1u8vD1 ALA 460 H 0.10 0.01 0.18 -0.55 8.40 8.15 1u8vD1 ALA 460 HA 0.09 -0.09 0.34 -0.75 4.34 3.92 1u8vD1 ALA 460 HB3 -0.04 0.05 0.05 -0.04 1.41 1.42 1u8vD1 GLY 461 H 0.06 0.22 -0.20 -0.55 8.43 7.96 1u8vD1 GLY 461 HA2 0.05 -0.16 0.37 -0.51 4.01 3.76 1u8vD1 GLY 461 HA3 0.04 0.05 0.58 -0.51 4.01 4.17 1u8vD1 SER 462 H 0.07 -0.04 0.17 -0.55 8.46 8.12 1u8vD1 SER 462 HA 0.03 0.40 0.58 -0.75 4.49 4.75 1u8vD1 SER 462 HB2 0.07 -0.17 0.11 -0.04 3.95 3.91 1u8vD1 SER 462 HB3 0.12 0.05 0.17 -0.04 3.93 4.22 1u8vD1 PRO 463 HA -0.06 0.15 0.41 -0.51 4.44 4.44 1u8vD1 PRO 463 HB2 -0.06 -0.06 0.04 -0.04 2.28 2.16 1u8vD1 PRO 463 HB3 -0.08 0.07 0.13 -0.04 2.02 2.10 1u8vD1 PRO 463 HG2 -0.10 -0.03 0.13 -0.04 2.03 1.98 1u8vD1 PRO 463 HG3 -0.14 0.16 0.17 -0.04 2.03 2.18 1u8vD1 PRO 463 HD2 -0.08 -0.04 0.25 -0.04 3.68 3.77 1u8vD1 PRO 463 HD3 -0.17 0.59 0.31 -0.04 3.65 4.33 1u8vD1 GLN 464 H -0.01 0.12 -0.23 -0.55 8.47 7.80 1u8vD1 GLN 464 HA -0.02 0.04 0.36 -0.75 4.36 3.99 1u8vD1 GLN 464 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 1u8vD1 GLN 464 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1u8vD1 GLN 464 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.37 1u8vD1 GLN 464 HG3 -0.00 -0.02 -0.06 -0.04 2.39 2.27 1u8vD1 GLN 464 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1u8vD1 GLN 464 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1u8vD1 ALA 465 H 0.00 0.31 -0.28 -0.55 8.40 7.88 1u8vD1 ALA 465 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1u8vD1 ALA 465 HB3 0.02 0.06 0.05 -0.04 1.41 1.49 1u8vD1 GLN 466 H -0.01 0.42 -0.18 -0.55 8.47 8.15 1u8vD1 GLN 466 HA -0.01 0.04 0.53 -0.75 4.36 4.16 1u8vD1 GLN 466 HB2 -0.03 0.13 0.10 -0.04 2.15 2.31 1u8vD1 GLN 466 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.94 1u8vD1 GLN 466 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 1u8vD1 GLN 466 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 1u8vD1 GLN 466 HE21 -0.01 0.43 -0.36 -0.04 6.97 6.99 1u8vD1 GLN 466 HE22 0.00 -0.10 -0.07 -0.04 7.69 7.48 1u8vD1 ARG 467 H -0.02 0.40 -0.15 -0.55 8.46 8.14 1u8vD1 ARG 467 HA -0.02 0.02 0.35 -0.75 4.34 3.93 1u8vD1 ARG 467 HB2 -0.02 0.06 0.13 -0.04 1.90 2.03 1u8vD1 ARG 467 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.73 1u8vD1 ARG 467 HG2 -0.03 -0.03 -0.00 -0.04 1.67 1.57 1u8vD1 ARG 467 HG3 -0.03 0.20 0.02 -0.04 1.67 1.81 1u8vD1 ARG 467 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.10 1u8vD1 ARG 467 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 1u8vD1 ILE 468 H -0.01 0.52 -0.19 -0.55 8.25 8.02 1u8vD1 ILE 468 HA -0.01 0.01 0.42 -0.75 4.18 3.85 1u8vD1 ILE 468 HB -0.00 0.17 0.15 -0.04 1.89 2.17 1u8vD1 ILE 468 HG12 -0.00 -0.05 0.02 -0.04 1.49 1.42 1u8vD1 ILE 468 HG13 -0.01 0.04 0.05 -0.04 1.21 1.25 1u8vD1 ILE 468 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1u8vD1 ILE 468 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 1u8vD1 MET 469 H -0.01 0.36 -0.23 -0.55 8.47 8.05 1u8vD1 MET 469 HA -0.01 0.01 0.56 -0.75 4.52 4.33 1u8vD1 MET 469 HB2 -0.01 0.14 0.12 -0.04 2.15 2.36 1u8vD1 MET 469 HB3 -0.01 -0.07 0.02 -0.04 2.03 1.93 1u8vD1 MET 469 HG2 0.00 0.19 0.09 -0.04 2.63 2.87 1u8vD1 MET 469 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 1u8vD1 MET 469 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 1u8vD1 ILE 470 H -0.01 0.68 -0.03 -0.55 8.25 8.33 1u8vD1 ILE 470 HA -0.01 -0.02 0.51 -0.75 4.18 3.90 1u8vD1 ILE 470 HB -0.02 0.11 0.13 -0.04 1.89 2.08 1u8vD1 ILE 470 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.36 1u8vD1 ILE 470 HG13 -0.02 0.12 0.03 -0.04 1.21 1.30 1u8vD1 ILE 470 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1u8vD1 ILE 470 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.62 1u8vD1 ALA 471 H -0.01 0.50 -0.21 -0.55 8.40 8.13 1u8vD1 ALA 471 HA -0.01 0.01 0.50 -0.75 4.34 4.09 1u8vD1 ALA 471 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1u8vD1 ARG 472 H -0.01 0.37 -0.11 -0.55 8.46 8.16 1u8vD1 ARG 472 HA -0.01 0.01 0.51 -0.75 4.34 4.10 1u8vD1 ARG 472 HB2 -0.01 0.09 0.18 -0.04 1.90 2.13 1u8vD1 ARG 472 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.73 1u8vD1 ARG 472 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 1u8vD1 ARG 472 HG3 -0.01 0.11 0.10 -0.04 1.67 1.83 1u8vD1 ARG 472 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 1u8vD1 ARG 472 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1u8vD1 GLN 473 H -0.01 0.52 -0.23 -0.55 8.47 8.20 1u8vD1 GLN 473 HA -0.01 0.07 0.67 -0.75 4.36 4.33 1u8vD1 GLN 473 HB2 -0.01 0.11 0.09 -0.04 2.15 2.30 1u8vD1 GLN 473 HB3 -0.01 -0.12 0.10 -0.04 2.02 1.95 1u8vD1 GLN 473 HG2 -0.01 -0.07 -0.00 -0.04 2.40 2.28 1u8vD1 GLN 473 HG3 -0.01 0.00 -0.07 -0.04 2.39 2.27 1u8vD1 GLN 473 HE21 -0.01 0.03 -0.13 -0.04 6.97 6.82 1u8vD1 GLN 473 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1u8vD1 GLY 474 H -0.01 0.36 -0.26 -0.55 8.43 7.98 1u8vD1 GLY 474 HA2 -0.01 0.06 0.37 -0.51 4.01 3.93 1u8vD1 GLY 474 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 1u8vD1 ASN 475 H -0.01 0.21 -0.37 -0.55 8.53 7.81 1u8vD1 ASN 475 HA -0.01 -0.00 0.31 -0.75 4.76 4.30 1u8vD1 ASN 475 HB2 -0.01 0.18 -0.25 -0.04 2.88 2.76 1u8vD1 ASN 475 HB3 -0.01 -0.14 0.25 -0.04 2.79 2.85 1u8vD1 ASN 475 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 1u8vD1 ASN 475 HD22 -0.01 0.06 -0.08 -0.04 7.74 7.67 1u8vD1 ILE 476 H -0.01 0.19 -0.19 -0.55 8.25 7.69 1u8vD1 ILE 476 HA -0.01 0.14 0.34 -0.75 4.18 3.90 1u8vD1 ILE 476 HB -0.01 0.07 0.07 -0.04 1.89 1.99 1u8vD1 ILE 476 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 1u8vD1 ILE 476 HG13 -0.01 0.00 -0.02 -0.04 1.21 1.14 1u8vD1 ILE 476 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1u8vD1 ILE 476 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.89 1u8vD1 ASN 477 H -0.01 0.10 -0.19 -0.55 8.53 7.88 1u8vD1 ASN 477 HA -0.01 0.11 0.45 -0.75 4.76 4.55 1u8vD1 ASN 477 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 1u8vD1 ASN 477 HB3 -0.01 0.05 0.01 -0.04 2.79 2.80 1u8vD1 ASN 477 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.02 1u8vD1 ASN 477 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1u8vD1 ALA 478 H -0.01 0.11 -0.19 -0.55 8.40 7.76 1u8vD1 ALA 478 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1u8vD1 ALA 478 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 1u8vD1 LYS 479 H -0.01 0.39 -0.28 -0.55 8.42 7.98 1u8vD1 LYS 479 HA -0.00 0.02 0.48 -0.75 4.32 4.06 1u8vD1 LYS 479 HB2 -0.00 0.11 0.17 -0.04 1.87 2.11 1u8vD1 LYS 479 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.75 1u8vD1 LYS 479 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.37 1u8vD1 LYS 479 HG3 -0.01 0.19 0.07 -0.04 1.46 1.67 1u8vD1 LYS 479 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1u8vD1 LYS 479 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 1u8vD1 LYS 479 HE2 -0.00 -0.08 -0.00 -0.04 2.99 2.86 1u8vD1 LYS 479 HE3 -0.01 0.19 0.02 -0.04 2.99 3.16 1u8vD1 LYS 480 H -0.00 0.45 -0.12 -0.55 8.42 8.19 1u8vD1 LYS 480 HA -0.00 0.02 0.48 -0.75 4.32 4.05 1u8vD1 LYS 480 HB2 -0.00 0.16 0.14 -0.04 1.87 2.13 1u8vD1 LYS 480 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 1u8vD1 LYS 480 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 1u8vD1 LYS 480 HG3 -0.00 0.18 0.09 -0.04 1.46 1.69 1u8vD1 LYS 480 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1u8vD1 LYS 480 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1u8vD1 LYS 480 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.89 1u8vD1 LYS 480 HE3 -0.01 -0.05 -0.17 -0.04 2.99 2.72 1u8vD1 GLU 481 H -0.00 0.35 -0.33 -0.55 8.60 8.06 1u8vD1 GLU 481 HA -0.00 0.03 0.45 -0.75 4.29 4.01 1u8vD1 GLU 481 HB2 -0.00 0.16 0.16 -0.04 2.09 2.36 1u8vD1 GLU 481 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 1u8vD1 GLU 481 HG2 -0.01 0.14 0.08 -0.04 2.34 2.52 1u8vD1 GLU 481 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1u8vD1 LEU 482 H -0.00 0.38 -0.12 -0.55 8.37 8.08 1u8vD1 LEU 482 HA -0.00 0.03 0.51 -0.75 4.35 4.13 1u8vD1 LEU 482 HB2 -0.00 0.12 0.13 -0.04 1.64 1.84 1u8vD1 LEU 482 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.60 1u8vD1 LEU 482 HG -0.00 0.17 0.12 -0.04 1.64 1.88 1u8vD1 LEU 482 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1u8vD1 LEU 482 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1u8vD1 ALA 483 H -0.00 0.46 -0.15 -0.55 8.40 8.17 1u8vD1 ALA 483 HA -0.00 0.02 0.53 -0.75 4.34 4.14 1u8vD1 ALA 483 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1u8vD1 LYS 484 H -0.00 0.52 -0.07 -0.55 8.42 8.31 1u8vD1 LYS 484 HA -0.00 -0.02 0.42 -0.75 4.32 3.96 1u8vD1 LYS 484 HB2 -0.00 0.10 0.16 -0.04 1.87 2.08 1u8vD1 LYS 484 HB3 -0.00 0.11 -0.00 -0.04 1.79 1.85 1u8vD1 LYS 484 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 1u8vD1 LYS 484 HG3 -0.00 0.18 0.06 -0.04 1.46 1.66 1u8vD1 LYS 484 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 1u8vD1 LYS 484 HD3 -0.00 0.05 -0.08 -0.04 1.68 1.60 1u8vD1 LYS 484 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1u8vD1 LYS 484 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1u8vD1 ALA 485 H -0.00 0.44 -0.25 -0.55 8.40 8.04 1u8vD1 ALA 485 HA -0.00 0.03 0.36 -0.75 4.34 3.98 1u8vD1 ALA 485 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1u8vD1 ILE 486 H -0.00 0.42 -0.11 -0.55 8.25 8.01 1u8vD1 ILE 486 HA -0.00 0.04 0.42 -0.75 4.18 3.88 1u8vD1 ILE 486 HB -0.00 0.06 0.16 -0.04 1.89 2.07 1u8vD1 ILE 486 HG12 -0.00 0.15 0.11 -0.04 1.49 1.71 1u8vD1 ILE 486 HG13 -0.00 -0.05 0.03 -0.04 1.21 1.14 1u8vD1 ILE 486 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1u8vD1 ILE 486 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 1u8vD1 ALA 487 H -0.00 0.55 -0.13 -0.55 8.40 8.26 1u8vD1 ALA 487 HA -0.00 0.07 0.53 -0.75 4.34 4.19 1u8vD1 ALA 487 HB3 -0.00 -0.03 0.09 -0.04 1.41 1.42 1u8vD1 GLY 488 H -0.00 0.38 -0.43 -0.55 8.43 7.83 1u8vD1 GLY 488 HA2 -0.00 0.02 0.25 -0.51 4.01 3.76 1u8vD1 GLY 488 HA3 -0.00 0.04 0.49 -0.51 4.01 4.03 1u8vD1 ILE 489 H -0.00 0.54 0.02 -0.55 8.25 8.26 1u8vD1 ILE 489 HA -0.00 0.08 0.66 -0.75 4.18 4.16 1u8vD1 ILE 489 HB -0.00 -0.05 0.14 -0.04 1.89 1.94 1u8vD1 ILE 489 HG12 -0.00 -0.00 -0.06 -0.04 1.49 1.39 1u8vD1 ILE 489 HG13 -0.00 0.06 -0.21 -0.04 1.21 1.02 1u8vD1 ILE 489 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1u8vD1 ILE 489 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 1u8vD1 LYS 490 H -0.00 0.13 0.05 -0.55 8.42 8.04 1u8vD1 LYS 490 HA -0.00 0.16 0.32 -0.75 4.32 4.05 1u8vD1 LYS 490 HB2 -0.00 0.04 0.04 -0.04 1.87 1.91 1u8vD1 LYS 490 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.83 1u8vD1 LYS 490 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1u8vD1 LYS 490 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1u8vD1 LYS 490 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1u8vD1 LYS 490 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1u8vD1 LYS 490 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1u8vD1 LYS 490 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96