============================================================================= 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 88.333 10.871 11.791 -99.200 -91.000 TYR 20 0.840 97.315 30.111 12.893 -99.200 -91.000 PHE 22 1.000 102.368 25.760 23.619 -99.200 -91.000 TRP 29 1.040 95.815 19.873 11.074 -99.200 -91.000 TRP6 29 1.020 93.929 18.479 11.314 -99.200 -91.000 HIS 32 0.900 101.620 19.048 18.011 -99.200 -91.000 TYR 46 0.840 84.580 7.994 11.188 -99.200 -91.000 TYR 54 0.840 81.394 -3.879 20.749 -99.200 -91.000 PHE 72 1.000 78.388 8.720 18.279 -99.200 -91.000 HIS 76 0.900 67.857 10.714 18.772 -99.200 -91.000 PHE 100 1.000 82.045 9.061 23.468 -99.200 -91.000 PHE 109 1.000 74.421 15.959 12.313 -99.200 -91.000 PHE 113 1.000 63.923 16.643 10.885 -99.200 -91.000 TYR 117 0.840 57.419 20.881 10.744 -99.200 -91.000 TYR 123 0.840 59.555 34.692 11.617 -99.200 -91.000 TYR 127 0.840 65.745 30.197 7.886 -99.200 -91.000 HIS 128 0.900 62.407 20.519 8.569 -99.200 -91.000 PHE 131 1.000 69.652 19.640 9.952 -99.200 -91.000 TYR 134 0.840 75.354 20.333 6.762 -99.200 -91.000 TYR 137 0.840 78.379 17.005 2.137 -99.200 -91.000 PHE 169 1.000 76.990 37.014 23.964 -99.200 -91.000 HIS 188 0.900 84.912 27.956 26.888 -99.200 -91.000 HIS 196 0.900 85.497 14.849 8.075 -99.200 -91.000 HIS 198 0.900 84.179 23.764 12.781 -99.200 -91.000 TYR 213 0.840 74.998 40.258 18.656 -99.200 -91.000 PHE 217 1.000 77.374 30.071 10.535 -99.200 -91.000 PHE 227 1.000 92.160 32.720 13.161 -99.200 -91.000 TYR 230 0.840 96.344 22.650 22.565 -99.200 -91.000 PHE 253 1.000 91.479 5.337 22.829 -99.200 -91.000 PHE 262 1.000 82.853 30.634 12.859 -99.200 -91.000 PHE 266 1.000 78.817 34.135 0.737 -99.200 -91.000 PHE 273 1.000 71.635 24.611 8.696 -99.200 -91.000 TYR 278 0.840 62.692 39.166 17.601 -99.200 -91.000 PHE 280 1.000 60.285 30.068 15.806 -99.200 -91.000 PHE 288 1.000 74.021 21.419 21.055 -99.200 -91.000 TYR 291 0.840 67.623 15.967 21.099 -99.200 -91.000 HIS 292 0.900 76.816 18.215 25.103 -99.200 -91.000 TYR 296 0.840 77.150 16.443 29.499 -99.200 -91.000 TYR 317 0.840 97.582 -4.217 39.474 -99.200 -91.000 HIS 325 0.900 89.175 1.606 54.101 -99.200 -91.000 HIS 335 0.900 73.542 4.999 45.297 -99.200 -91.000 TYR 341 0.840 72.466 3.014 32.114 -99.200 -91.000 TYR 352 0.840 58.469 15.626 24.394 -99.200 -91.000 TYR 359 0.840 59.240 9.630 19.281 -99.200 -91.000 PHE 376 1.000 75.243 12.070 42.385 -99.200 -91.000 TYR 378 0.840 83.837 18.492 40.071 -99.200 -91.000 PHE 401 1.000 109.086 3.788 38.460 -99.200 -91.000 PHE 417 1.000 118.949 2.021 44.931 -99.200 -91.000 PHE 421 1.000 113.855 1.273 48.337 -99.200 -91.000 PHE 422 1.000 108.350 4.315 44.445 -99.200 -91.000 PHE 439 1.000 92.211 5.465 33.782 -99.200 -91.000 TYR 452 0.840 84.586 11.184 35.772 -99.200 -91.000 HIS 458 0.900 81.545 25.906 34.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8vA1 MET 1 HA 0.00 -0.13 0.17 -0.75 4.52 3.81 1u8vA1 MET 1 HB2 0.01 0.00 -0.19 -0.04 2.15 1.92 1u8vA1 MET 1 HB3 0.01 -0.07 0.01 -0.04 2.03 1.93 1u8vA1 MET 1 HG2 -0.00 -0.03 0.05 -0.04 2.63 2.61 1u8vA1 MET 1 HG3 -0.01 0.10 0.04 -0.04 2.56 2.65 1u8vA1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1u8vA1 LEU 2 H 0.03 0.10 0.06 -0.55 8.37 8.01 1u8vA1 LEU 2 HA 0.07 0.14 0.76 -0.75 4.35 4.57 1u8vA1 LEU 2 HB2 0.05 -0.06 -0.00 -0.04 1.64 1.59 1u8vA1 LEU 2 HB3 0.08 0.06 -0.04 -0.04 1.64 1.70 1u8vA1 LEU 2 HG 0.02 0.00 -0.22 -0.04 1.64 1.40 1u8vA1 LEU 2 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 1u8vA1 LEU 2 HD23 0.02 0.04 -0.16 -0.04 0.89 0.74 1u8vA1 MET 3 H 0.20 0.18 0.07 -0.55 8.47 8.38 1u8vA1 MET 3 HA 0.03 0.08 0.69 -0.75 4.52 4.57 1u8vA1 MET 3 HB2 -0.04 0.04 0.07 -0.04 2.15 2.17 1u8vA1 MET 3 HB3 -0.10 -0.06 -0.02 -0.04 2.03 1.80 1u8vA1 MET 3 HG2 0.00 -0.04 -0.08 -0.04 2.63 2.47 1u8vA1 MET 3 HG3 0.04 0.15 -0.10 -0.04 2.56 2.61 1u8vA1 MET 3 HE3 0.03 0.04 0.02 -0.04 2.10 2.15 1u8vA1 THR 4 H 0.02 0.09 0.14 -0.55 8.28 7.97 1u8vA1 THR 4 HA 0.07 0.25 0.59 -0.75 4.39 4.55 1u8vA1 THR 4 HB 0.03 -0.04 0.16 -0.04 4.32 4.42 1u8vA1 THR 4 HG23 0.03 0.06 0.05 -0.04 1.22 1.32 1u8vA1 ALA 5 H 0.07 0.22 0.07 -0.55 8.40 8.22 1u8vA1 ALA 5 HA 0.06 0.14 0.50 -0.75 4.34 4.29 1u8vA1 ALA 5 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 1u8vA1 GLU 6 H 0.02 0.09 -0.12 -0.55 8.60 8.05 1u8vA1 GLU 6 HA -0.01 0.11 0.34 -0.75 4.29 3.98 1u8vA1 GLU 6 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 1u8vA1 GLU 6 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 1u8vA1 GLU 6 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1u8vA1 GLU 6 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 1u8vA1 GLN 7 H -0.02 0.04 -0.35 -0.55 8.47 7.59 1u8vA1 GLN 7 HA -0.04 0.08 0.47 -0.75 4.36 4.12 1u8vA1 GLN 7 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 1u8vA1 GLN 7 HB3 -0.03 0.09 0.02 -0.04 2.02 2.07 1u8vA1 GLN 7 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 1u8vA1 GLN 7 HG3 -0.01 -0.13 0.04 -0.04 2.39 2.25 1u8vA1 GLN 7 HE21 0.00 0.07 0.01 -0.04 6.97 7.01 1u8vA1 GLN 7 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1u8vA1 TYR 8 H -0.08 0.45 -0.23 -0.55 8.29 7.87 1u8vA1 TYR 8 HA -0.21 0.08 0.50 -0.75 4.56 4.18 1u8vA1 TYR 8 HB2 -1.35 0.03 0.09 -0.04 3.06 1.79 1u8vA1 TYR 8 HB3 -0.41 0.11 0.23 -0.04 2.98 2.87 1u8vA1 TYR 8 HD2 0.03 -0.00 0.05 -0.04 7.15 7.19 1u8vA1 TYR 8 HE2 0.05 0.08 0.03 -0.04 6.85 6.97 1u8vA1 ILE 9 H -0.10 0.48 -0.11 -0.55 8.25 7.97 1u8vA1 ILE 9 HA -0.49 0.03 0.35 -0.75 4.18 3.31 1u8vA1 ILE 9 HB -0.10 0.08 0.15 -0.04 1.89 1.98 1u8vA1 ILE 9 HG12 -0.10 -0.01 -0.01 -0.04 1.49 1.33 1u8vA1 ILE 9 HG13 0.01 0.15 0.06 -0.04 1.21 1.38 1u8vA1 ILE 9 HG23 -0.14 -0.01 -0.12 -0.04 0.93 0.62 1u8vA1 ILE 9 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 1u8vA1 GLU 10 H -0.10 0.47 -0.12 -0.55 8.60 8.30 1u8vA1 GLU 10 HA -0.11 -0.01 0.36 -0.75 4.29 3.78 1u8vA1 GLU 10 HB2 -0.05 0.05 0.13 -0.04 2.09 2.17 1u8vA1 GLU 10 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.88 1u8vA1 GLU 10 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 1u8vA1 GLU 10 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 1u8vA1 SER 11 H -0.07 0.47 -0.38 -0.55 8.46 7.92 1u8vA1 SER 11 HA 0.01 0.02 0.46 -0.75 4.49 4.23 1u8vA1 SER 11 HB2 0.11 -0.07 0.06 -0.04 3.95 4.01 1u8vA1 SER 11 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 1u8vA1 LEU 12 H -0.15 0.44 -0.10 -0.55 8.37 8.01 1u8vA1 LEU 12 HA 0.09 0.03 0.47 -0.75 4.35 4.18 1u8vA1 LEU 12 HB2 -0.32 0.12 0.13 -0.04 1.64 1.53 1u8vA1 LEU 12 HB3 -0.18 -0.07 0.02 -0.04 1.64 1.38 1u8vA1 LEU 12 HG -0.54 0.22 0.10 -0.04 1.64 1.37 1u8vA1 LEU 12 HD13 -0.22 -0.03 0.00 -0.04 0.93 0.64 1u8vA1 LEU 12 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 1u8vA1 ARG 13 H -0.17 0.35 -0.26 -0.55 8.46 7.82 1u8vA1 ARG 13 HA -0.31 -0.01 0.36 -0.75 4.34 3.62 1u8vA1 ARG 13 HB2 -0.12 0.17 0.08 -0.04 1.90 1.99 1u8vA1 ARG 13 HB3 -0.14 -0.05 0.10 -0.04 1.80 1.66 1u8vA1 ARG 13 HG2 -0.31 -0.11 0.01 -0.04 1.67 1.22 1u8vA1 ARG 13 HG3 -0.21 0.18 0.02 -0.04 1.67 1.62 1u8vA1 ARG 13 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.01 1u8vA1 ARG 13 HD3 -0.13 -0.00 0.00 -0.04 3.22 3.05 1u8vA1 LYS 14 H -0.01 0.32 -0.57 -0.55 8.42 7.61 1u8vA1 LYS 14 HA 0.01 0.09 0.71 -0.75 4.32 4.37 1u8vA1 LYS 14 HB2 0.05 0.04 0.01 -0.04 1.87 1.92 1u8vA1 LYS 14 HB3 0.02 -0.09 0.11 -0.04 1.79 1.80 1u8vA1 LYS 14 HG2 -0.01 -0.09 -0.03 -0.04 1.46 1.29 1u8vA1 LYS 14 HG3 -0.02 0.18 0.10 -0.04 1.46 1.68 1u8vA1 LYS 14 HD2 0.03 0.03 0.07 -0.04 1.69 1.77 1u8vA1 LYS 14 HD3 0.01 -0.08 -0.00 -0.04 1.68 1.57 1u8vA1 LYS 14 HE2 -0.02 -0.08 -0.12 -0.04 2.99 2.74 1u8vA1 LYS 14 HE3 -0.02 0.18 -0.82 -0.04 2.99 2.28 1u8vA1 LEU 15 H 0.10 0.40 -0.12 -0.55 8.37 8.20 1u8vA1 LEU 15 HA 0.14 0.02 0.63 -0.75 4.35 4.39 1u8vA1 LEU 15 HB2 0.35 0.18 0.18 -0.04 1.64 2.31 1u8vA1 LEU 15 HB3 0.23 -0.15 0.08 -0.04 1.64 1.76 1u8vA1 LEU 15 HG 0.21 0.19 0.12 -0.04 1.64 2.12 1u8vA1 LEU 15 HD13 0.24 -0.02 0.02 -0.04 0.93 1.13 1u8vA1 LEU 15 HD23 0.22 -0.03 0.04 -0.04 0.89 1.08 1u8vA1 ASN 16 H 0.13 0.07 0.11 -0.55 8.53 8.30 1u8vA1 ASN 16 HA 0.13 0.27 0.82 -0.75 4.76 5.23 1u8vA1 ASN 16 HB2 0.08 -0.03 0.15 -0.04 2.88 3.05 1u8vA1 ASN 16 HB3 0.07 -0.02 0.21 -0.04 2.79 3.01 1u8vA1 ASN 16 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 1u8vA1 ASN 16 HD22 0.07 -0.03 0.05 -0.04 7.74 7.79 1u8vA1 THR 17 H 0.25 0.13 -0.44 -0.55 8.28 7.67 1u8vA1 THR 17 HA 0.01 0.08 0.28 -0.75 4.39 4.00 1u8vA1 THR 17 HB -0.24 -0.03 -0.00 -0.04 4.32 4.01 1u8vA1 THR 17 HG23 -0.32 0.05 -0.11 -0.04 1.22 0.80 1u8vA1 ARG 18 H -0.04 0.24 0.23 -0.55 8.46 8.34 1u8vA1 ARG 18 HA -0.14 0.16 0.89 -0.75 4.34 4.50 1u8vA1 ARG 18 HB2 0.11 0.01 0.33 -0.04 1.90 2.32 1u8vA1 ARG 18 HB3 -0.06 -0.07 0.06 -0.04 1.80 1.68 1u8vA1 ARG 18 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 1u8vA1 ARG 18 HG3 0.03 0.13 0.08 -0.04 1.67 1.87 1u8vA1 ARG 18 HD2 0.06 -0.03 0.00 -0.04 3.22 3.21 1u8vA1 ARG 18 HD3 0.11 0.13 0.01 -0.04 3.22 3.43 1u8vA1 VAL 19 H -0.32 0.33 0.19 -0.55 8.24 7.89 1u8vA1 VAL 19 HA -0.16 0.16 0.98 -0.75 4.13 4.36 1u8vA1 VAL 19 HB -0.23 0.03 0.12 -0.04 2.12 2.00 1u8vA1 VAL 19 HG13 -0.16 -0.03 -0.15 -0.04 0.97 0.60 1u8vA1 VAL 19 HG23 -0.84 0.04 -0.25 -0.04 0.95 -0.14 1u8vA1 TYR 20 H 0.11 0.64 0.38 -0.55 8.29 8.86 1u8vA1 TYR 20 HA -0.00 0.30 1.04 -0.75 4.56 5.14 1u8vA1 TYR 20 HB2 0.03 0.03 0.08 -0.04 3.06 3.16 1u8vA1 TYR 20 HB3 -0.00 -0.08 -0.15 -0.04 2.98 2.71 1u8vA1 TYR 20 HD2 0.03 0.04 -0.30 -0.04 7.15 6.88 1u8vA1 TYR 20 HE2 -0.17 0.01 -0.11 -0.04 6.85 6.53 1u8vA1 MET 21 H 0.13 0.71 0.22 -0.55 8.47 8.98 1u8vA1 MET 21 HA -0.01 0.04 0.66 -0.75 4.52 4.45 1u8vA1 MET 21 HB2 -0.12 0.04 -0.21 -0.04 2.15 1.81 1u8vA1 MET 21 HB3 -0.02 0.06 -0.00 -0.04 2.03 2.02 1u8vA1 MET 21 HG2 0.04 0.02 -0.20 -0.04 2.63 2.45 1u8vA1 MET 21 HG3 -0.38 0.00 -0.02 -0.04 2.56 2.12 1u8vA1 MET 21 HE3 -0.72 -0.01 -0.13 -0.04 2.10 1.20 1u8vA1 PHE 22 H -0.26 0.19 0.12 -0.55 8.34 7.84 1u8vA1 PHE 22 HA 0.06 0.04 0.35 -0.75 4.62 4.31 1u8vA1 PHE 22 HB2 0.04 0.18 -0.13 -0.04 3.15 3.20 1u8vA1 PHE 22 HB3 0.04 0.03 0.22 -0.04 3.06 3.31 1u8vA1 PHE 22 HD2 0.03 0.03 -0.09 -0.04 7.28 7.21 1u8vA1 PHE 22 HE2 0.04 0.01 -0.03 -0.04 7.38 7.35 1u8vA1 PHE 22 HZ 0.10 -0.04 -0.02 -0.04 7.32 7.32 1u8vA1 GLY 23 H 0.09 0.01 -0.33 -0.55 8.43 7.65 1u8vA1 GLY 23 HA2 0.04 -0.00 0.20 -0.51 4.01 3.74 1u8vA1 GLY 23 HA3 0.08 0.10 0.28 -0.51 4.01 3.95 1u8vA1 GLU 24 H 0.15 0.37 -0.40 -0.55 8.60 8.17 1u8vA1 GLU 24 HA 0.14 0.17 0.96 -0.75 4.29 4.80 1u8vA1 GLU 24 HB2 0.12 0.07 -0.01 -0.04 2.09 2.23 1u8vA1 GLU 24 HB3 0.09 0.07 -0.05 -0.04 1.99 2.06 1u8vA1 GLU 24 HG2 0.07 -0.01 0.00 -0.04 2.34 2.36 1u8vA1 GLU 24 HG3 0.08 0.04 -0.41 -0.04 2.34 2.01 1u8vA1 LYS 25 H 0.15 0.14 0.14 -0.55 8.42 8.30 1u8vA1 LYS 25 HA -0.28 0.22 0.74 -0.75 4.32 4.25 1u8vA1 LYS 25 HB2 0.05 -0.02 0.09 -0.04 1.87 1.94 1u8vA1 LYS 25 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 1u8vA1 LYS 25 HG2 -0.10 -0.01 -0.29 -0.04 1.46 1.02 1u8vA1 LYS 25 HG3 -0.48 0.07 0.01 -0.04 1.46 1.02 1u8vA1 LYS 25 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1u8vA1 LYS 25 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1u8vA1 LYS 25 HE2 -0.22 -0.05 0.01 -0.04 2.99 2.68 1u8vA1 LYS 25 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1u8vA1 ILE 26 H -0.11 0.70 0.32 -0.55 8.25 8.61 1u8vA1 ILE 26 HA 0.07 0.08 0.76 -0.75 4.18 4.33 1u8vA1 ILE 26 HB 0.08 0.01 0.09 -0.04 1.89 2.03 1u8vA1 ILE 26 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.26 1u8vA1 ILE 26 HG13 -0.19 -0.05 -0.11 -0.04 1.21 0.82 1u8vA1 ILE 26 HG23 0.17 -0.04 -0.28 -0.04 0.93 0.74 1u8vA1 ILE 26 HD13 0.06 -0.00 -0.25 -0.04 0.88 0.64 1u8vA1 GLU 27 H 0.07 0.16 0.09 -0.55 8.60 8.37 1u8vA1 GLU 27 HA 0.10 0.19 0.56 -0.75 4.29 4.38 1u8vA1 GLU 27 HB2 0.03 -0.07 0.12 -0.04 2.09 2.13 1u8vA1 GLU 27 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 1u8vA1 GLU 27 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 1u8vA1 GLU 27 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1u8vA1 ASN 28 H 0.06 0.08 -0.08 -0.55 8.53 8.04 1u8vA1 ASN 28 HA -0.18 0.30 0.95 -0.75 4.76 5.08 1u8vA1 ASN 28 HB2 -0.06 0.08 0.01 -0.04 2.88 2.87 1u8vA1 ASN 28 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 1u8vA1 ASN 28 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.93 1u8vA1 ASN 28 HD22 -0.05 0.03 0.01 -0.04 7.74 7.68 1u8vA1 TRP 29 H -0.17 0.46 -0.29 -0.55 7.97 7.42 1u8vA1 TRP 29 HA 0.04 0.02 0.35 -0.75 4.62 4.27 1u8vA1 TRP 29 HB2 -0.03 -0.04 -0.07 -0.04 3.23 3.05 1u8vA1 TRP 29 HB3 -0.05 0.04 -0.04 -0.04 3.23 3.14 1u8vA1 TRP 29 HD1 -0.04 0.24 0.00 -0.04 7.22 7.38 1u8vA1 TRP 29 HE1 -0.02 0.15 0.02 -0.04 10.20 10.30 1u8vA1 TRP 29 HE3 -0.00 -0.11 -0.43 -0.04 7.59 7.01 1u8vA1 TRP 29 HZ2 -0.01 0.04 0.01 -0.04 7.44 7.44 1u8vA1 TRP 29 HZ3 -0.02 -0.08 -0.18 -0.04 7.13 6.81 1u8vA1 TRP 29 HH2 -0.05 0.01 0.01 -0.04 7.19 7.12 1u8vA1 VAL 30 H -0.85 0.16 -0.19 -0.55 8.24 6.82 1u8vA1 VAL 30 HA -0.21 0.08 0.29 -0.75 4.13 3.53 1u8vA1 VAL 30 HB -0.48 -0.03 -0.02 -0.04 2.12 1.54 1u8vA1 VAL 30 HG13 -0.25 0.02 -0.14 -0.04 0.97 0.56 1u8vA1 VAL 30 HG23 -1.25 0.02 -0.10 -0.04 0.95 -0.41 1u8vA1 ASP 31 H -0.11 0.14 -0.47 -0.55 8.40 7.42 1u8vA1 ASP 31 HA -0.03 0.24 0.85 -0.75 4.63 4.93 1u8vA1 ASP 31 HB2 -0.06 0.02 -0.02 -0.04 2.71 2.62 1u8vA1 ASP 31 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.67 1u8vA1 HIS 32 H 0.15 0.23 -0.37 -0.55 8.41 7.88 1u8vA1 HIS 32 HA 0.01 0.13 0.39 -0.75 4.63 4.40 1u8vA1 HIS 32 HB2 0.06 0.10 0.12 -0.04 3.26 3.50 1u8vA1 HIS 32 HB3 0.09 0.02 0.13 -0.04 3.20 3.39 1u8vA1 HIS 32 HD2 0.04 0.00 -0.05 -0.04 6.97 6.92 1u8vA1 HIS 32 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 1u8vA1 PRO 33 HA 0.03 0.13 0.34 -0.51 4.44 4.43 1u8vA1 PRO 33 HB2 -0.02 -0.05 -0.14 -0.04 2.28 2.03 1u8vA1 PRO 33 HB3 -0.02 0.18 0.14 -0.04 2.02 2.27 1u8vA1 PRO 33 HG2 -0.15 0.03 0.09 -0.04 2.03 1.95 1u8vA1 PRO 33 HG3 -0.09 0.09 0.13 -0.04 2.03 2.11 1u8vA1 PRO 33 HD2 -0.77 0.02 0.17 -0.04 3.68 3.05 1u8vA1 PRO 33 HD3 -0.29 0.16 0.25 -0.04 3.65 3.74 1u8vA1 MET 34 H 0.57 0.05 -0.37 -0.55 8.47 8.16 1u8vA1 MET 34 HA 0.14 0.20 0.57 -0.75 4.52 4.68 1u8vA1 MET 34 HB2 0.17 -0.03 -0.04 -0.04 2.15 2.20 1u8vA1 MET 34 HB3 -0.05 -0.01 0.01 -0.04 2.03 1.94 1u8vA1 MET 34 HG2 0.14 0.12 -0.05 -0.04 2.63 2.80 1u8vA1 MET 34 HG3 0.15 -0.02 -0.20 -0.04 2.56 2.45 1u8vA1 MET 34 HE3 0.19 -0.01 -0.08 -0.04 2.10 2.15 1u8vA1 ILE 35 H 0.21 0.34 -0.28 -0.55 8.25 7.97 1u8vA1 ILE 35 HA 0.15 0.08 0.76 -0.75 4.18 4.42 1u8vA1 ILE 35 HB 0.20 0.26 0.05 -0.04 1.89 2.35 1u8vA1 ILE 35 HG12 -0.04 0.04 -0.32 -0.04 1.49 1.13 1u8vA1 ILE 35 HG13 -0.16 -0.09 -0.18 -0.04 1.21 0.73 1u8vA1 ILE 35 HG23 0.25 -0.03 -0.16 -0.04 0.93 0.95 1u8vA1 ILE 35 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1u8vA1 ARG 36 H 0.14 0.61 0.03 -0.55 8.46 8.68 1u8vA1 ARG 36 HA 0.12 -0.00 0.29 -0.75 4.34 3.98 1u8vA1 ARG 36 HB2 0.06 0.10 -0.09 -0.04 1.90 1.93 1u8vA1 ARG 36 HB3 0.06 0.07 -0.04 -0.04 1.80 1.85 1u8vA1 ARG 36 HG2 0.02 0.00 -0.05 -0.04 1.67 1.60 1u8vA1 ARG 36 HG3 0.05 -0.01 -0.27 -0.04 1.67 1.40 1u8vA1 ARG 36 HD2 0.07 -0.21 0.09 -0.04 3.22 3.13 1u8vA1 ARG 36 HD3 0.02 0.35 0.12 -0.04 3.22 3.66 1u8vA1 PRO 37 HA 0.10 0.28 0.50 -0.51 4.44 4.81 1u8vA1 PRO 37 HB2 0.12 -0.09 -0.25 -0.04 2.28 2.02 1u8vA1 PRO 37 HB3 0.11 0.06 -0.47 -0.04 2.02 1.68 1u8vA1 PRO 37 HG2 0.09 0.06 -0.08 -0.04 2.03 2.06 1u8vA1 PRO 37 HG3 0.05 0.17 -0.06 -0.04 2.03 2.15 1u8vA1 PRO 37 HD2 0.12 -0.05 -0.51 -0.04 3.68 3.21 1u8vA1 PRO 37 HD3 0.08 0.15 -0.02 -0.04 3.65 3.81 1u8vA1 SER 38 H 0.15 0.33 -0.33 -0.55 8.46 8.06 1u8vA1 SER 38 HA 0.16 0.38 0.54 -0.75 4.49 4.81 1u8vA1 SER 38 HB2 0.12 -0.11 0.13 -0.04 3.95 4.05 1u8vA1 SER 38 HB3 0.13 -0.07 -0.09 -0.04 3.93 3.86 1u8vA1 ILE 39 H 0.17 0.35 -0.15 -0.55 8.25 8.07 1u8vA1 ILE 39 HA 0.27 0.01 0.55 -0.75 4.18 4.25 1u8vA1 ILE 39 HB 0.13 0.17 0.18 -0.04 1.89 2.34 1u8vA1 ILE 39 HG12 0.24 -0.01 -0.02 -0.04 1.49 1.66 1u8vA1 ILE 39 HG13 0.22 -0.01 -0.05 -0.04 1.21 1.32 1u8vA1 ILE 39 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 1u8vA1 ILE 39 HD13 0.19 0.01 -0.09 -0.04 0.88 0.95 1u8vA1 ASN 40 H 0.17 0.73 0.03 -0.55 8.53 8.91 1u8vA1 ASN 40 HA 0.21 -0.04 0.49 -0.75 4.76 4.67 1u8vA1 ASN 40 HB2 0.20 0.32 0.23 -0.04 2.88 3.58 1u8vA1 ASN 40 HB3 0.23 -0.11 0.02 -0.04 2.79 2.89 1u8vA1 ASN 40 HD21 -0.00 -0.10 -0.03 -0.04 7.03 6.86 1u8vA1 ASN 40 HD22 -0.05 0.34 0.12 -0.04 7.74 8.11 1u8vA1 CYS 41 H 0.26 0.42 -0.28 -0.55 8.50 8.35 1u8vA1 CYS 41 HA 0.07 0.02 0.47 -0.75 4.58 4.39 1u8vA1 CYS 41 HB2 0.25 0.01 0.29 -0.04 2.97 3.48 1u8vA1 CYS 41 HB3 0.15 0.11 0.25 -0.04 2.97 3.44 1u8vA1 VAL 42 H 0.15 0.53 0.06 -0.55 8.24 8.43 1u8vA1 VAL 42 HA -0.02 0.09 0.66 -0.75 4.13 4.11 1u8vA1 VAL 42 HB -0.01 0.04 0.13 -0.04 2.12 2.25 1u8vA1 VAL 42 HG13 0.18 0.11 0.12 -0.04 0.97 1.33 1u8vA1 VAL 42 HG23 -0.22 -0.03 -0.01 -0.04 0.95 0.65 1u8vA1 ARG 43 H 0.20 0.49 -0.32 -0.55 8.46 8.27 1u8vA1 ARG 43 HA 0.20 -0.01 0.50 -0.75 4.34 4.27 1u8vA1 ARG 43 HB2 0.40 -0.01 0.14 -0.04 1.90 2.38 1u8vA1 ARG 43 HB3 0.25 0.19 0.25 -0.04 1.80 2.45 1u8vA1 ARG 43 HG2 0.17 0.10 -0.27 -0.04 1.67 1.63 1u8vA1 ARG 43 HG3 0.17 -0.23 0.03 -0.04 1.67 1.60 1u8vA1 ARG 43 HD2 0.15 0.02 -0.03 -0.04 3.22 3.31 1u8vA1 ARG 43 HD3 0.16 0.07 0.03 -0.04 3.22 3.44 1u8vA1 MET 44 H 0.05 0.48 -0.40 -0.55 8.47 8.05 1u8vA1 MET 44 HA 0.03 -0.05 0.53 -0.75 4.52 4.28 1u8vA1 MET 44 HB2 -0.15 0.33 0.17 -0.04 2.15 2.46 1u8vA1 MET 44 HB3 -0.19 -0.07 -0.04 -0.04 2.03 1.69 1u8vA1 MET 44 HG2 0.07 0.04 0.05 -0.04 2.63 2.74 1u8vA1 MET 44 HG3 -0.40 0.06 -0.01 -0.04 2.56 2.18 1u8vA1 MET 44 HE3 0.16 0.01 -0.00 -0.04 2.10 2.22 1u8vA1 THR 45 H -0.11 0.54 -0.27 -0.55 8.28 7.90 1u8vA1 THR 45 HA -0.12 0.03 0.43 -0.75 4.39 3.98 1u8vA1 THR 45 HB -0.33 -0.07 0.09 -0.04 4.32 3.98 1u8vA1 THR 45 HG23 -0.41 -0.01 0.10 -0.04 1.22 0.86 1u8vA1 TYR 46 H 0.06 0.26 -0.21 -0.55 8.29 7.85 1u8vA1 TYR 46 HA -0.01 0.13 0.66 -0.75 4.56 4.58 1u8vA1 TYR 46 HB2 -0.01 0.05 0.08 -0.04 3.06 3.14 1u8vA1 TYR 46 HB3 0.02 0.05 -0.23 -0.04 2.98 2.78 1u8vA1 TYR 46 HD2 -0.17 0.07 0.05 -0.04 7.15 7.06 1u8vA1 TYR 46 HE2 -0.54 0.07 0.03 -0.04 6.85 6.37 1u8vA1 GLU 47 H 0.12 0.51 0.00 -0.55 8.60 8.68 1u8vA1 GLU 47 HA 0.09 -0.06 0.36 -0.75 4.29 3.92 1u8vA1 GLU 47 HB2 0.09 -0.03 0.12 -0.04 2.09 2.24 1u8vA1 GLU 47 HB3 0.05 0.08 0.21 -0.04 1.99 2.29 1u8vA1 GLU 47 HG2 0.06 0.03 -0.29 -0.04 2.34 2.09 1u8vA1 GLU 47 HG3 0.07 -0.07 0.03 -0.04 2.34 2.33 1u8vA1 LEU 48 H 0.00 0.62 -0.03 -0.55 8.37 8.42 1u8vA1 LEU 48 HA 0.09 -0.01 0.43 -0.75 4.35 4.10 1u8vA1 LEU 48 HB2 -0.06 0.08 0.06 -0.04 1.64 1.67 1u8vA1 LEU 48 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.48 1u8vA1 LEU 48 HG -0.09 0.11 0.11 -0.04 1.64 1.74 1u8vA1 LEU 48 HD13 -0.28 -0.00 -0.06 -0.04 0.93 0.55 1u8vA1 LEU 48 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.65 1u8vA1 ALA 49 H 0.03 0.28 -0.43 -0.55 8.40 7.73 1u8vA1 ALA 49 HA 0.05 -0.00 0.32 -0.75 4.34 3.95 1u8vA1 ALA 49 HB3 0.03 0.04 0.05 -0.04 1.41 1.50 1u8vA1 GLN 50 H 0.07 0.38 -0.56 -0.55 8.47 7.81 1u8vA1 GLN 50 HA 0.05 0.10 0.61 -0.75 4.36 4.36 1u8vA1 GLN 50 HB2 0.06 0.15 0.13 -0.04 2.15 2.44 1u8vA1 GLN 50 HB3 0.05 -0.10 0.09 -0.04 2.02 2.02 1u8vA1 GLN 50 HG2 0.08 0.25 -0.03 -0.04 2.40 2.66 1u8vA1 GLN 50 HG3 0.06 -0.21 0.02 -0.04 2.39 2.21 1u8vA1 GLN 50 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1u8vA1 GLN 50 HE22 0.04 -0.06 0.02 -0.04 7.69 7.64 1u8vA1 ASP 51 H 0.09 0.50 -0.23 -0.55 8.40 8.21 1u8vA1 ASP 51 HA 0.04 0.16 0.75 -0.75 4.63 4.82 1u8vA1 ASP 51 HB2 0.11 0.05 0.08 -0.04 2.71 2.91 1u8vA1 ASP 51 HB3 0.21 0.07 0.21 -0.04 2.70 3.16 1u8vA1 PRO 52 HA -0.01 0.09 0.36 -0.51 4.44 4.37 1u8vA1 PRO 52 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 1u8vA1 PRO 52 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1u8vA1 PRO 52 HG2 -0.02 0.02 0.10 -0.04 2.03 2.10 1u8vA1 PRO 52 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 1u8vA1 PRO 52 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 1u8vA1 PRO 52 HD3 0.01 0.34 0.37 -0.04 3.65 4.33 1u8vA1 GLN 53 H -0.12 0.11 -0.30 -0.55 8.47 7.62 1u8vA1 GLN 53 HA -0.19 0.10 0.47 -0.75 4.36 3.99 1u8vA1 GLN 53 HB2 -0.23 -0.02 0.08 -0.04 2.15 1.93 1u8vA1 GLN 53 HB3 -0.70 0.03 -0.03 -0.04 2.02 1.27 1u8vA1 GLN 53 HG2 -0.42 0.02 0.10 -0.04 2.40 2.06 1u8vA1 GLN 53 HG3 -0.22 -0.00 0.05 -0.04 2.39 2.18 1u8vA1 GLN 53 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.83 1u8vA1 GLN 53 HE22 -0.19 -0.00 0.00 -0.04 7.69 7.46 1u8vA1 TYR 54 H -0.03 0.43 -0.32 -0.55 8.29 7.82 1u8vA1 TYR 54 HA -0.02 0.16 0.85 -0.75 4.56 4.80 1u8vA1 TYR 54 HB2 -0.01 0.21 0.02 -0.04 3.06 3.24 1u8vA1 TYR 54 HB3 -0.02 -0.06 0.06 -0.04 2.98 2.92 1u8vA1 TYR 54 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.09 1u8vA1 TYR 54 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1u8vA1 ALA 55 H 0.02 0.22 -0.04 -0.55 8.40 8.06 1u8vA1 ALA 55 HA 0.05 0.07 0.23 -0.75 4.34 3.93 1u8vA1 ALA 55 HB3 0.02 0.03 -0.04 -0.04 1.41 1.37 1u8vA1 ASP 56 H 0.01 0.14 -0.23 -0.55 8.40 7.77 1u8vA1 ASP 56 HA -0.00 0.08 0.35 -0.75 4.63 4.30 1u8vA1 ASP 56 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 1u8vA1 ASP 56 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.61 1u8vA1 LEU 57 H 0.04 0.17 -0.29 -0.55 8.37 7.75 1u8vA1 LEU 57 HA -0.01 0.13 0.74 -0.75 4.35 4.45 1u8vA1 LEU 57 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1u8vA1 LEU 57 HB3 0.05 0.07 0.07 -0.04 1.64 1.80 1u8vA1 LEU 57 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 1u8vA1 LEU 57 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 1u8vA1 LEU 57 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1u8vA1 MET 58 H 0.03 0.48 -0.05 -0.55 8.47 8.38 1u8vA1 MET 58 HA -0.03 0.01 0.48 -0.75 4.52 4.23 1u8vA1 MET 58 HB2 0.04 0.13 -0.06 -0.04 2.15 2.22 1u8vA1 MET 58 HB3 0.03 -0.07 0.04 -0.04 2.03 1.99 1u8vA1 MET 58 HG2 0.04 0.06 -0.07 -0.04 2.63 2.62 1u8vA1 MET 58 HG3 0.03 -0.10 -0.38 -0.04 2.56 2.06 1u8vA1 MET 58 HE3 0.09 -0.04 0.09 -0.04 2.10 2.21 1u8vA1 THR 59 H -0.00 0.47 -0.16 -0.55 8.28 8.04 1u8vA1 THR 59 HA -0.01 0.05 1.17 -0.75 4.39 4.84 1u8vA1 THR 59 HB -0.00 0.00 0.10 -0.04 4.32 4.38 1u8vA1 THR 59 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1u8vA1 THR 60 H -0.02 0.55 0.28 -0.55 8.28 8.54 1u8vA1 THR 60 HA -0.02 0.10 0.59 -0.75 4.39 4.30 1u8vA1 THR 60 HB -0.03 0.15 -0.42 -0.04 4.32 3.98 1u8vA1 THR 60 HG23 -0.04 -0.01 -0.35 -0.04 1.22 0.78 1u8vA1 LYS 61 H -0.02 0.14 0.06 -0.55 8.42 8.05 1u8vA1 LYS 61 HA -0.02 0.14 0.58 -0.75 4.32 4.26 1u8vA1 LYS 61 HB2 -0.02 -0.03 -0.02 -0.04 1.87 1.77 1u8vA1 LYS 61 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.69 1u8vA1 LYS 61 HG2 -0.02 0.07 -0.39 -0.04 1.46 1.08 1u8vA1 LYS 61 HG3 -0.02 -0.02 -0.46 -0.04 1.46 0.92 1u8vA1 LYS 61 HD2 -0.01 -0.06 -0.11 -0.04 1.69 1.47 1u8vA1 LYS 61 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.49 1u8vA1 LYS 61 HE2 -0.01 0.17 -0.08 -0.04 2.99 3.02 1u8vA1 LYS 61 HE3 -0.01 -0.08 -0.17 -0.04 2.99 2.68 1u8vA1 SER 62 H -0.03 0.95 0.28 -0.55 8.46 9.11 1u8vA1 SER 62 HA -0.05 0.04 0.44 -0.75 4.49 4.16 1u8vA1 SER 62 HB2 -0.06 0.15 0.06 -0.04 3.95 4.05 1u8vA1 SER 62 HB3 -0.05 0.01 0.13 -0.04 3.93 3.98 1u8vA1 ASN 63 H -0.05 0.18 0.21 -0.55 8.53 8.32 1u8vA1 ASN 63 HA -0.02 0.16 0.60 -0.75 4.76 4.75 1u8vA1 ASN 63 HB2 -0.04 -0.00 0.14 -0.04 2.88 2.94 1u8vA1 ASN 63 HB3 -0.02 0.04 -0.06 -0.04 2.79 2.71 1u8vA1 ASN 63 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.01 1u8vA1 ASN 63 HD22 0.00 0.01 0.11 -0.04 7.74 7.82 1u8vA1 LEU 64 H -0.05 -0.01 -0.14 -0.55 8.37 7.62 1u8vA1 LEU 64 HA -0.01 0.15 0.49 -0.75 4.35 4.22 1u8vA1 LEU 64 HB2 -0.08 -0.06 0.08 -0.04 1.64 1.53 1u8vA1 LEU 64 HB3 -0.08 0.02 -0.00 -0.04 1.64 1.54 1u8vA1 LEU 64 HG -0.05 0.04 -0.07 -0.04 1.64 1.52 1u8vA1 LEU 64 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1u8vA1 LEU 64 HD23 -0.13 0.02 -0.07 -0.04 0.89 0.66 1u8vA1 ILE 65 H -0.04 -0.01 -0.10 -0.55 8.25 7.54 1u8vA1 ILE 65 HA -0.02 0.33 1.06 -0.75 4.18 4.79 1u8vA1 ILE 65 HB -0.03 0.06 0.11 -0.04 1.89 1.99 1u8vA1 ILE 65 HG12 -0.06 -0.12 -0.04 -0.04 1.49 1.22 1u8vA1 ILE 65 HG13 -0.04 -0.13 -0.28 -0.04 1.21 0.72 1u8vA1 ILE 65 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 1u8vA1 ILE 65 HD13 -0.06 0.05 -0.18 -0.04 0.88 0.66 1u8vA1 GLY 66 H -0.02 0.12 -0.26 -0.55 8.43 7.72 1u8vA1 GLY 66 HA2 -0.02 0.12 0.26 -0.51 4.01 3.86 1u8vA1 GLY 66 HA3 -0.01 0.02 0.19 -0.51 4.01 3.70 1u8vA1 LYS 67 H -0.03 0.01 -0.29 -0.55 8.42 7.56 1u8vA1 LYS 67 HA -0.01 0.20 1.00 -0.75 4.32 4.75 1u8vA1 LYS 67 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.88 1u8vA1 LYS 67 HB3 -0.02 0.07 -0.10 -0.04 1.79 1.70 1u8vA1 LYS 67 HG2 -0.03 -0.16 -0.17 -0.04 1.46 1.05 1u8vA1 LYS 67 HG3 -0.03 0.11 -0.66 -0.04 1.46 0.84 1u8vA1 LYS 67 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1u8vA1 LYS 67 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.50 1u8vA1 LYS 67 HE2 -0.04 0.07 0.03 -0.04 2.99 3.00 1u8vA1 LYS 67 HE3 -0.04 -0.26 -0.12 -0.04 2.99 2.53 1u8vA1 THR 68 H -0.01 0.13 0.12 -0.55 8.28 7.97 1u8vA1 THR 68 HA -0.02 0.10 0.56 -0.75 4.39 4.28 1u8vA1 THR 68 HB -0.00 0.01 0.07 -0.04 4.32 4.36 1u8vA1 THR 68 HG23 -0.00 -0.00 -0.15 -0.04 1.22 1.02 1u8vA1 ILE 69 H -0.02 0.59 0.39 -0.55 8.25 8.67 1u8vA1 ILE 69 HA -0.02 0.26 0.73 -0.75 4.18 4.39 1u8vA1 ILE 69 HB -0.04 -0.01 0.10 -0.04 1.89 1.91 1u8vA1 ILE 69 HG12 -0.04 -0.04 -0.04 -0.04 1.49 1.33 1u8vA1 ILE 69 HG13 -0.03 -0.03 -0.25 -0.04 1.21 0.86 1u8vA1 ILE 69 HG23 -0.05 0.05 -0.19 -0.04 0.93 0.70 1u8vA1 ILE 69 HD13 -0.06 -0.04 -0.22 -0.04 0.88 0.52 1u8vA1 ASN 70 H -0.01 0.19 0.15 -0.55 8.53 8.31 1u8vA1 ASN 70 HA 0.00 0.24 0.82 -0.75 4.76 5.06 1u8vA1 ASN 70 HB2 -0.03 0.08 0.16 -0.04 2.88 3.05 1u8vA1 ASN 70 HB3 0.01 -0.06 0.09 -0.04 2.79 2.78 1u8vA1 ASN 70 HD21 -0.04 0.16 0.07 -0.04 7.03 7.18 1u8vA1 ASN 70 HD22 -0.10 0.00 0.06 -0.04 7.74 7.66 1u8vA1 ARG 71 H -0.02 0.83 0.26 -0.55 8.46 8.98 1u8vA1 ARG 71 HA -0.05 0.01 0.31 -0.75 4.34 3.85 1u8vA1 ARG 71 HB2 -0.07 0.09 -0.25 -0.04 1.90 1.63 1u8vA1 ARG 71 HB3 -0.16 0.03 -0.00 -0.04 1.80 1.63 1u8vA1 ARG 71 HG2 -0.14 -0.07 -0.08 -0.04 1.67 1.33 1u8vA1 ARG 71 HG3 -0.07 -0.07 -0.05 -0.04 1.67 1.44 1u8vA1 ARG 71 HD2 -0.13 0.04 -0.09 -0.04 3.22 3.00 1u8vA1 ARG 71 HD3 -0.07 -0.13 -0.12 -0.04 3.22 2.86 1u8vA1 PHE 72 H 0.11 0.13 -0.32 -0.55 8.34 7.71 1u8vA1 PHE 72 HA -0.03 0.05 0.44 -0.75 4.62 4.32 1u8vA1 PHE 72 HB2 -0.09 0.03 0.00 -0.04 3.15 3.05 1u8vA1 PHE 72 HB3 -0.05 0.01 0.06 -0.04 3.06 3.03 1u8vA1 PHE 72 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.16 1u8vA1 PHE 72 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 1u8vA1 PHE 72 HZ 0.16 -0.01 -0.08 -0.04 7.32 7.34 1u8vA1 ALA 73 H 0.06 0.52 -0.47 -0.55 8.40 7.96 1u8vA1 ALA 73 HA 0.38 0.20 0.95 -0.75 4.34 5.12 1u8vA1 ALA 73 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.39 1u8vA1 ASN 74 H -0.03 0.42 -0.11 -0.55 8.53 8.26 1u8vA1 ASN 74 HA -0.10 0.05 0.59 -0.75 4.76 4.56 1u8vA1 ASN 74 HB2 -0.06 0.02 -0.06 -0.04 2.88 2.74 1u8vA1 ASN 74 HB3 -0.10 0.07 0.00 -0.04 2.79 2.73 1u8vA1 ASN 74 HD21 -0.06 -0.02 -0.13 -0.04 7.03 6.78 1u8vA1 ASN 74 HD22 -0.05 -0.05 -0.26 -0.04 7.74 7.34 1u8vA1 LEU 75 H -0.17 0.09 0.12 -0.55 8.37 7.86 1u8vA1 LEU 75 HA -0.33 0.14 0.78 -0.75 4.35 4.18 1u8vA1 LEU 75 HB2 -0.26 -0.05 0.10 -0.04 1.64 1.38 1u8vA1 LEU 75 HB3 -0.38 0.03 -0.04 -0.04 1.64 1.20 1u8vA1 LEU 75 HG -0.25 0.02 -0.03 -0.04 1.64 1.34 1u8vA1 LEU 75 HD13 -0.90 -0.01 -0.04 -0.04 0.93 -0.06 1u8vA1 LEU 75 HD23 -0.23 0.02 -0.13 -0.04 0.89 0.50 1u8vA1 HIS 76 H -0.48 0.18 0.12 -0.55 8.41 7.69 1u8vA1 HIS 76 HA -0.06 0.02 0.25 -0.75 4.63 4.09 1u8vA1 HIS 76 HB2 0.07 0.05 0.16 -0.04 3.26 3.50 1u8vA1 HIS 76 HB3 -0.01 -0.06 0.00 -0.04 3.20 3.09 1u8vA1 HIS 76 HD2 -0.12 0.13 0.08 -0.04 6.97 7.02 1u8vA1 HIS 76 HE1 -0.14 0.02 -0.05 -0.04 7.75 7.53 1u8vA1 GLN 77 H -0.01 0.09 0.21 -0.55 8.47 8.21 1u8vA1 GLN 77 HA 0.08 0.28 0.99 -0.75 4.36 4.96 1u8vA1 GLN 77 HB2 -0.07 -0.05 0.04 -0.04 2.15 2.03 1u8vA1 GLN 77 HB3 -0.02 0.04 0.16 -0.04 2.02 2.16 1u8vA1 GLN 77 HG2 -0.04 0.07 0.07 -0.04 2.40 2.46 1u8vA1 GLN 77 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 1u8vA1 GLN 77 HE21 -0.10 -0.08 -0.10 -0.04 6.97 6.65 1u8vA1 GLN 77 HE22 -0.10 0.49 0.02 -0.04 7.69 8.07 1u8vA1 SER 78 H -0.27 0.17 0.07 -0.55 8.46 7.88 1u8vA1 SER 78 HA -1.53 0.23 0.44 -0.75 4.49 2.87 1u8vA1 SER 78 HB2 -0.28 -0.03 0.16 -0.04 3.95 3.76 1u8vA1 SER 78 HB3 -0.27 0.28 -0.07 -0.04 3.93 3.83 1u8vA1 THR 79 H -0.30 0.28 0.11 -0.55 8.28 7.82 1u8vA1 THR 79 HA -0.06 0.13 0.55 -0.75 4.39 4.26 1u8vA1 THR 79 HB -0.01 0.15 0.08 -0.04 4.32 4.50 1u8vA1 THR 79 HG23 0.13 0.03 -0.05 -0.04 1.22 1.29 1u8vA1 ASP 80 H -0.12 0.12 -0.11 -0.55 8.40 7.74 1u8vA1 ASP 80 HA -0.06 0.12 0.44 -0.75 4.63 4.38 1u8vA1 ASP 80 HB2 -0.08 -0.03 0.02 -0.04 2.71 2.57 1u8vA1 ASP 80 HB3 -0.05 0.06 -0.06 -0.04 2.70 2.61 1u8vA1 ASP 81 H -0.12 0.04 -0.37 -0.55 8.40 7.40 1u8vA1 ASP 81 HA -0.05 0.12 0.51 -0.75 4.63 4.46 1u8vA1 ASP 81 HB2 -0.07 0.02 0.15 -0.04 2.71 2.78 1u8vA1 ASP 81 HB3 0.07 0.06 -0.05 -0.04 2.70 2.74 1u8vA1 LEU 82 H -0.13 0.30 -0.22 -0.55 8.37 7.76 1u8vA1 LEU 82 HA -0.35 0.03 0.43 -0.75 4.35 3.71 1u8vA1 LEU 82 HB2 -0.10 0.18 0.15 -0.04 1.64 1.84 1u8vA1 LEU 82 HB3 -0.13 -0.04 0.03 -0.04 1.64 1.46 1u8vA1 LEU 82 HG -0.11 0.04 -0.03 -0.04 1.64 1.50 1u8vA1 LEU 82 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.73 1u8vA1 LEU 82 HD23 -0.41 0.01 -0.12 -0.04 0.89 0.33 1u8vA1 ARG 83 H -0.08 0.51 -0.16 -0.55 8.46 8.17 1u8vA1 ARG 83 HA -0.07 0.06 0.47 -0.75 4.34 4.04 1u8vA1 ARG 83 HB2 -0.05 0.08 0.12 -0.04 1.90 2.01 1u8vA1 ARG 83 HB3 -0.04 -0.03 0.00 -0.04 1.80 1.69 1u8vA1 ARG 83 HG2 -0.07 0.01 0.03 -0.04 1.67 1.60 1u8vA1 ARG 83 HG3 -0.06 0.11 -0.06 -0.04 1.67 1.62 1u8vA1 ARG 83 HD2 -0.05 -0.01 -0.00 -0.04 3.22 3.11 1u8vA1 ARG 83 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 1u8vA1 LYS 84 H -0.06 0.48 -0.18 -0.55 8.42 8.11 1u8vA1 LYS 84 HA -0.02 -0.00 0.42 -0.75 4.32 3.96 1u8vA1 LYS 84 HB2 -0.05 0.06 0.15 -0.04 1.87 1.99 1u8vA1 LYS 84 HB3 -0.04 0.04 0.04 -0.04 1.79 1.79 1u8vA1 LYS 84 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 1u8vA1 LYS 84 HG3 -0.04 0.12 0.05 -0.04 1.46 1.56 1u8vA1 LYS 84 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1u8vA1 LYS 84 HD3 -0.03 0.09 0.01 -0.04 1.68 1.71 1u8vA1 LYS 84 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1u8vA1 LYS 84 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1u8vA1 LYS 85 H -0.08 0.51 -0.22 -0.55 8.42 8.07 1u8vA1 LYS 85 HA -0.13 0.02 0.42 -0.75 4.32 3.88 1u8vA1 LYS 85 HB2 -0.04 0.05 0.09 -0.04 1.87 1.93 1u8vA1 LYS 85 HB3 -0.12 0.18 0.15 -0.04 1.79 1.96 1u8vA1 LYS 85 HG2 -0.06 -0.06 -0.25 -0.04 1.46 1.05 1u8vA1 LYS 85 HG3 -0.08 -0.01 -0.02 -0.04 1.46 1.31 1u8vA1 LYS 85 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1u8vA1 LYS 85 HD3 -0.14 0.04 -0.00 -0.04 1.68 1.54 1u8vA1 LYS 85 HE2 -0.03 0.02 -0.14 -0.04 2.99 2.80 1u8vA1 LYS 85 HE3 -0.02 -0.08 -0.07 -0.04 2.99 2.78 1u8vA1 VAL 86 H -0.05 0.43 -0.18 -0.55 8.24 7.89 1u8vA1 VAL 86 HA 0.03 -0.05 0.43 -0.75 4.13 3.79 1u8vA1 VAL 86 HB -0.02 0.16 0.08 -0.04 2.12 2.30 1u8vA1 VAL 86 HG13 0.06 -0.03 -0.28 -0.04 0.97 0.68 1u8vA1 VAL 86 HG23 -0.04 0.05 -0.08 -0.04 0.95 0.85 1u8vA1 LYS 87 H 0.01 0.50 -0.17 -0.55 8.42 8.21 1u8vA1 LYS 87 HA 0.12 0.02 0.51 -0.75 4.32 4.21 1u8vA1 LYS 87 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 1u8vA1 LYS 87 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1u8vA1 LYS 87 HG2 0.19 -0.04 0.01 -0.04 1.46 1.58 1u8vA1 LYS 87 HG3 0.07 0.17 0.05 -0.04 1.46 1.71 1u8vA1 LYS 87 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 1u8vA1 LYS 87 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 1u8vA1 LYS 87 HE2 0.14 -0.01 -0.03 -0.04 2.99 3.06 1u8vA1 LYS 87 HE3 0.05 0.00 -0.04 -0.04 2.99 2.95 1u8vA1 MET 88 H -0.04 0.77 -0.06 -0.55 8.47 8.59 1u8vA1 MET 88 HA -0.07 0.00 0.48 -0.75 4.52 4.18 1u8vA1 MET 88 HB2 -0.12 0.12 0.09 -0.04 2.15 2.20 1u8vA1 MET 88 HB3 -0.17 0.15 0.19 -0.04 2.03 2.16 1u8vA1 MET 88 HG2 -0.22 -0.08 -0.26 -0.04 2.63 2.03 1u8vA1 MET 88 HG3 -0.12 -0.05 -0.02 -0.04 2.56 2.33 1u8vA1 MET 88 HE3 -0.87 -0.02 -0.14 -0.04 2.10 1.03 1u8vA1 GLN 89 H 0.01 0.57 -0.19 -0.55 8.47 8.31 1u8vA1 GLN 89 HA 0.20 -0.05 0.44 -0.75 4.36 4.20 1u8vA1 GLN 89 HB2 0.11 0.17 0.20 -0.04 2.15 2.59 1u8vA1 GLN 89 HB3 0.27 -0.14 0.02 -0.04 2.02 2.13 1u8vA1 GLN 89 HG2 0.41 -0.13 0.01 -0.04 2.40 2.65 1u8vA1 GLN 89 HG3 0.03 0.13 0.03 -0.04 2.39 2.54 1u8vA1 GLN 89 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1u8vA1 GLN 89 HE22 0.18 -0.11 0.00 -0.04 7.69 7.71 1u8vA1 ARG 90 H 0.07 0.53 -0.14 -0.55 8.46 8.37 1u8vA1 ARG 90 HA 0.07 0.09 0.50 -0.75 4.34 4.24 1u8vA1 ARG 90 HB2 0.09 0.05 0.18 -0.04 1.90 2.19 1u8vA1 ARG 90 HB3 0.02 0.10 0.16 -0.04 1.80 2.04 1u8vA1 ARG 90 HG2 -0.06 -0.01 -0.15 -0.04 1.67 1.40 1u8vA1 ARG 90 HG3 -0.03 -0.08 -0.02 -0.04 1.67 1.49 1u8vA1 ARG 90 HD2 -0.34 0.04 0.01 -0.04 3.22 2.89 1u8vA1 ARG 90 HD3 -0.26 -0.00 -0.02 -0.04 3.22 2.90 1u8vA1 LEU 91 H -0.05 0.53 -0.24 -0.55 8.37 8.07 1u8vA1 LEU 91 HA -0.11 0.01 0.46 -0.75 4.35 3.96 1u8vA1 LEU 91 HB2 -0.09 0.03 0.13 -0.04 1.64 1.67 1u8vA1 LEU 91 HB3 -0.14 0.19 0.21 -0.04 1.64 1.87 1u8vA1 LEU 91 HG -0.33 -0.03 -0.22 -0.04 1.64 1.02 1u8vA1 LEU 91 HD13 -0.30 -0.01 0.02 -0.04 0.93 0.60 1u8vA1 LEU 91 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.46 1u8vA1 LEU 92 H -0.24 0.53 -0.08 -0.55 8.37 8.03 1u8vA1 LEU 92 HA -0.40 0.03 0.35 -0.75 4.35 3.58 1u8vA1 LEU 92 HB2 -0.91 0.09 0.14 -0.04 1.64 0.93 1u8vA1 LEU 92 HB3 -2.11 -0.07 -0.06 -0.04 1.64 -0.64 1u8vA1 LEU 92 HG -0.60 -0.06 -0.02 -0.04 1.64 0.91 1u8vA1 LEU 92 HD13 -0.38 0.00 -0.11 -0.04 0.93 0.39 1u8vA1 LEU 92 HD23 -0.17 0.03 -0.03 -0.04 0.89 0.68 1u8vA1 GLY 93 H -0.07 0.55 -0.25 -0.55 8.43 8.11 1u8vA1 GLY 93 HA2 0.18 -0.00 0.54 -0.51 4.01 4.22 1u8vA1 GLY 93 HA3 0.15 0.09 0.32 -0.51 4.01 4.06 1u8vA1 GLN 94 H -0.07 0.52 -0.19 -0.55 8.47 8.18 1u8vA1 GLN 94 HA -0.03 0.12 0.55 -0.75 4.36 4.24 1u8vA1 GLN 94 HB2 -0.09 0.15 0.18 -0.04 2.15 2.36 1u8vA1 GLN 94 HB3 -0.06 -0.07 0.03 -0.04 2.02 1.88 1u8vA1 GLN 94 HG2 -0.04 -0.05 0.09 -0.04 2.40 2.36 1u8vA1 GLN 94 HG3 -0.04 0.05 0.15 -0.04 2.39 2.51 1u8vA1 GLN 94 HE21 -0.06 -0.04 -0.04 -0.04 6.97 6.78 1u8vA1 GLN 94 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 1u8vA1 LYS 95 H -0.16 0.31 -0.29 -0.55 8.42 7.72 1u8vA1 LYS 95 HA -0.09 0.09 0.48 -0.75 4.32 4.04 1u8vA1 LYS 95 HB2 -0.27 0.04 0.07 -0.04 1.87 1.66 1u8vA1 LYS 95 HB3 -0.19 -0.06 0.05 -0.04 1.79 1.55 1u8vA1 LYS 95 HG2 -0.21 0.21 0.02 -0.04 1.46 1.44 1u8vA1 LYS 95 HG3 -0.28 -0.07 -0.05 -0.04 1.46 1.01 1u8vA1 LYS 95 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.54 1u8vA1 LYS 95 HD3 -0.10 0.02 -0.08 -0.04 1.68 1.48 1u8vA1 LYS 95 HE2 -0.38 0.01 -0.04 -0.04 2.99 2.54 1u8vA1 LYS 95 HE3 -0.30 -0.04 -0.03 -0.04 2.99 2.58 1u8vA1 THR 96 H -0.14 0.18 -0.25 -0.55 8.28 7.52 1u8vA1 THR 96 HA -0.51 0.23 0.97 -0.75 4.39 4.33 1u8vA1 THR 96 HB -0.37 -0.07 -0.05 -0.04 4.32 3.78 1u8vA1 THR 96 HG23 -0.62 0.03 -0.12 -0.04 1.22 0.46 1u8vA1 ALA 97 H 0.01 0.45 0.01 -0.55 8.40 8.33 1u8vA1 ALA 97 HA 0.08 0.08 0.38 -0.75 4.34 4.13 1u8vA1 ALA 97 HB3 0.23 0.03 0.07 -0.04 1.41 1.70 1u8vA1 SER 98 H 0.14 0.10 -0.28 -0.55 8.46 7.86 1u8vA1 SER 98 HA 0.10 0.18 0.59 -0.75 4.49 4.60 1u8vA1 SER 98 HB2 0.13 0.03 -0.22 -0.04 3.95 3.85 1u8vA1 SER 98 HB3 0.11 -0.06 -0.01 -0.04 3.93 3.92 1u8vA1 CYS 99 H 0.06 0.15 -0.01 -0.55 8.50 8.15 1u8vA1 CYS 99 HA -0.17 0.13 0.81 -0.75 4.58 4.60 1u8vA1 CYS 99 HB2 -0.01 0.06 0.04 -0.04 2.97 3.02 1u8vA1 CYS 99 HB3 0.01 -0.01 0.15 -0.04 2.97 3.08 1u8vA1 PHE 100 H -0.93 0.18 0.07 -0.55 8.34 7.11 1u8vA1 PHE 100 HA -0.03 0.24 0.52 -0.75 4.62 4.60 1u8vA1 PHE 100 HB2 -0.14 0.01 0.09 -0.04 3.15 3.06 1u8vA1 PHE 100 HB3 -0.10 0.12 -0.09 -0.04 3.06 2.95 1u8vA1 PHE 100 HD2 -0.08 0.02 -0.13 -0.04 7.28 7.04 1u8vA1 PHE 100 HE2 0.17 0.03 -0.04 -0.04 7.38 7.50 1u8vA1 PHE 100 HZ 0.09 0.04 0.06 -0.04 7.32 7.47 1u8vA1 GLN 101 H -0.28 0.04 -0.20 -0.55 8.47 7.48 1u8vA1 GLN 101 HA -0.09 0.01 0.28 -0.75 4.36 3.81 1u8vA1 GLN 101 HB2 -0.03 0.25 -0.32 -0.04 2.15 2.00 1u8vA1 GLN 101 HB3 -0.03 0.04 -0.15 -0.04 2.02 1.84 1u8vA1 GLN 101 HG2 0.01 -0.07 -0.25 -0.04 2.40 2.05 1u8vA1 GLN 101 HG3 -0.01 0.02 -0.33 -0.04 2.39 2.03 1u8vA1 GLN 101 HE21 0.10 0.09 -0.05 -0.04 6.97 7.06 1u8vA1 GLN 101 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.64 1u8vA1 ARG 102 H -0.17 0.50 -0.00 -0.55 8.46 8.23 1u8vA1 ARG 102 HA -0.15 0.07 0.28 -0.75 4.34 3.78 1u8vA1 ARG 102 HB2 -0.43 0.14 0.20 -0.04 1.90 1.77 1u8vA1 ARG 102 HB3 -1.10 -0.01 0.04 -0.04 1.80 0.69 1u8vA1 ARG 102 HG2 -0.22 -0.01 0.10 -0.04 1.67 1.50 1u8vA1 ARG 102 HG3 -0.22 -0.02 0.09 -0.04 1.67 1.49 1u8vA1 ARG 102 HD2 -0.54 0.06 0.02 -0.04 3.22 2.71 1u8vA1 ARG 102 HD3 -0.94 -0.03 -0.00 -0.04 3.22 2.21 1u8vA1 CYS 103 H -0.05 0.02 -0.51 -0.55 8.50 7.41 1u8vA1 CYS 103 HA 0.27 0.11 0.37 -0.75 4.58 4.58 1u8vA1 CYS 103 HB2 -0.10 0.03 -0.08 -0.04 2.97 2.78 1u8vA1 CYS 103 HB3 0.03 0.05 0.04 -0.04 2.97 3.05 1u8vA1 VAL 104 H -0.11 0.38 -0.15 -0.55 8.24 7.80 1u8vA1 VAL 104 HA -0.16 0.05 0.37 -0.75 4.13 3.63 1u8vA1 VAL 104 HB 0.08 -0.01 0.14 -0.04 2.12 2.29 1u8vA1 VAL 104 HG13 -0.16 0.00 0.08 -0.04 0.97 0.86 1u8vA1 VAL 104 HG23 -0.04 0.13 0.17 -0.04 0.95 1.17 1u8vA1 GLY 105 H -0.14 0.22 -0.15 -0.55 8.43 7.81 1u8vA1 GLY 105 HA2 -0.41 0.01 0.47 -0.51 4.01 3.57 1u8vA1 GLY 105 HA3 -0.42 0.10 0.41 -0.51 4.01 3.59 1u8vA1 MET 106 H -0.18 0.33 0.03 -0.55 8.47 8.10 1u8vA1 MET 106 HA -0.19 0.10 0.40 -0.75 4.52 4.07 1u8vA1 MET 106 HB2 0.08 0.14 0.21 -0.04 2.15 2.54 1u8vA1 MET 106 HB3 -0.01 0.03 0.21 -0.04 2.03 2.22 1u8vA1 MET 106 HG2 -0.11 -0.06 -0.27 -0.04 2.63 2.15 1u8vA1 MET 106 HG3 -0.12 0.08 -0.04 -0.04 2.56 2.44 1u8vA1 MET 106 HE3 -0.02 -0.02 -0.00 -0.04 2.10 2.01 1u8vA1 ASP 107 H -0.13 0.58 -0.17 -0.55 8.40 8.14 1u8vA1 ASP 107 HA -0.24 0.01 0.41 -0.75 4.63 4.06 1u8vA1 ASP 107 HB2 -0.11 0.05 0.11 -0.04 2.71 2.72 1u8vA1 ASP 107 HB3 -0.11 -0.02 0.02 -0.04 2.70 2.55 1u8vA1 ALA 108 H 0.05 0.72 -0.01 -0.55 8.40 8.61 1u8vA1 ALA 108 HA 0.13 -0.05 0.59 -0.75 4.34 4.26 1u8vA1 ALA 108 HB3 -0.18 0.01 0.07 -0.04 1.41 1.27 1u8vA1 PHE 109 H -0.27 0.84 -0.12 -0.55 8.34 8.23 1u8vA1 PHE 109 HA 0.17 -0.03 0.34 -0.75 4.62 4.34 1u8vA1 PHE 109 HB2 0.01 0.15 0.02 -0.04 3.15 3.29 1u8vA1 PHE 109 HB3 0.28 -0.08 -0.03 -0.04 3.06 3.19 1u8vA1 PHE 109 HD2 0.15 -0.04 -0.10 -0.04 7.28 7.25 1u8vA1 PHE 109 HE2 0.09 -0.01 -0.06 -0.04 7.38 7.36 1u8vA1 PHE 109 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 1u8vA1 ASN 110 H -0.05 0.49 -0.19 -0.55 8.53 8.24 1u8vA1 ASN 110 HA 0.02 -0.01 0.40 -0.75 4.76 4.42 1u8vA1 ASN 110 HB2 -0.59 0.12 0.17 -0.04 2.88 2.54 1u8vA1 ASN 110 HB3 -0.21 -0.02 0.03 -0.04 2.79 2.54 1u8vA1 ASN 110 HD21 -0.68 0.28 0.18 -0.04 7.03 6.77 1u8vA1 ASN 110 HD22 -0.37 0.35 0.09 -0.04 7.74 7.77 1u8vA1 ALA 111 H 0.14 0.50 -0.17 -0.55 8.40 8.32 1u8vA1 ALA 111 HA 0.27 0.01 0.45 -0.75 4.34 4.32 1u8vA1 ALA 111 HB3 0.28 0.03 -0.01 -0.04 1.41 1.67 1u8vA1 VAL 112 H -0.09 0.71 -0.07 -0.55 8.24 8.24 1u8vA1 VAL 112 HA -0.15 -0.02 0.52 -0.75 4.13 3.73 1u8vA1 VAL 112 HB -0.65 0.18 0.10 -0.04 2.12 1.72 1u8vA1 VAL 112 HG13 -0.91 -0.02 -0.17 -0.04 0.97 -0.17 1u8vA1 VAL 112 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.74 1u8vA1 PHE 113 H -0.28 0.65 -0.12 -0.55 8.34 8.04 1u8vA1 PHE 113 HA -0.11 -0.01 0.39 -0.75 4.62 4.13 1u8vA1 PHE 113 HB2 0.17 0.09 0.10 -0.04 3.15 3.47 1u8vA1 PHE 113 HB3 0.04 0.10 0.12 -0.04 3.06 3.28 1u8vA1 PHE 113 HD2 0.19 -0.01 -0.12 -0.04 7.28 7.29 1u8vA1 PHE 113 HE2 0.05 -0.02 -0.12 -0.04 7.38 7.25 1u8vA1 PHE 113 HZ 0.14 0.08 -0.03 -0.04 7.32 7.46 1u8vA1 SER 114 H 0.21 0.46 -0.29 -0.55 8.46 8.30 1u8vA1 SER 114 HA 0.07 0.01 0.37 -0.75 4.49 4.19 1u8vA1 SER 114 HB2 0.12 -0.16 0.05 -0.04 3.95 3.92 1u8vA1 SER 114 HB3 0.23 0.06 0.07 -0.04 3.93 4.25 1u8vA1 THR 115 H 0.06 0.59 -0.12 -0.55 8.28 8.26 1u8vA1 THR 115 HA 0.10 -0.00 0.45 -0.75 4.39 4.19 1u8vA1 THR 115 HB 0.02 0.08 0.13 -0.04 4.32 4.50 1u8vA1 THR 115 HG23 0.12 -0.04 -0.04 -0.04 1.22 1.23 1u8vA1 THR 116 H -0.00 0.80 -0.07 -0.55 8.28 8.46 1u8vA1 THR 116 HA 0.02 0.01 0.36 -0.75 4.39 4.03 1u8vA1 THR 116 HB 0.21 -0.27 -0.21 -0.04 4.32 4.01 1u8vA1 THR 116 HG23 0.02 0.09 0.01 -0.04 1.22 1.30 1u8vA1 TYR 117 H 0.05 0.43 -0.35 -0.55 8.29 7.88 1u8vA1 TYR 117 HA -0.42 -0.03 0.46 -0.75 4.56 3.82 1u8vA1 TYR 117 HB2 -0.95 0.09 0.15 -0.04 3.06 2.31 1u8vA1 TYR 117 HB3 -0.26 0.16 0.15 -0.04 2.98 2.99 1u8vA1 TYR 117 HD2 -0.51 -0.03 -0.11 -0.04 7.15 6.46 1u8vA1 TYR 117 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.63 1u8vA1 GLU 118 H 0.04 0.38 -0.14 -0.55 8.60 8.33 1u8vA1 GLU 118 HA -0.08 0.09 0.58 -0.75 4.29 4.12 1u8vA1 GLU 118 HB2 0.14 0.10 0.15 -0.04 2.09 2.44 1u8vA1 GLU 118 HB3 0.25 -0.02 0.07 -0.04 1.99 2.24 1u8vA1 GLU 118 HG2 0.19 0.01 0.02 -0.04 2.34 2.51 1u8vA1 GLU 118 HG3 0.22 0.05 0.06 -0.04 2.34 2.63 1u8vA1 ILE 119 H -0.31 0.50 -0.05 -0.55 8.25 7.84 1u8vA1 ILE 119 HA -1.28 0.04 0.53 -0.75 4.18 2.72 1u8vA1 ILE 119 HB -0.09 0.09 0.20 -0.04 1.89 2.05 1u8vA1 ILE 119 HG12 -0.52 -0.08 0.05 -0.04 1.49 0.90 1u8vA1 ILE 119 HG13 -0.59 0.11 0.05 -0.04 1.21 0.74 1u8vA1 ILE 119 HG23 0.07 -0.03 -0.11 -0.04 0.93 0.83 1u8vA1 ILE 119 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.71 1u8vA1 ASP 120 H -0.12 0.54 -0.09 -0.55 8.40 8.18 1u8vA1 ASP 120 HA -0.07 -0.20 0.33 -0.75 4.63 3.93 1u8vA1 ASP 120 HB2 -0.18 0.18 0.12 -0.04 2.71 2.79 1u8vA1 ASP 120 HB3 -0.12 0.14 0.00 -0.04 2.70 2.68 1u8vA1 GLN 121 H -0.24 0.32 -0.33 -0.55 8.47 7.67 1u8vA1 GLN 121 HA -0.19 0.03 0.34 -0.75 4.36 3.79 1u8vA1 GLN 121 HB2 -0.13 0.10 0.17 -0.04 2.15 2.25 1u8vA1 GLN 121 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.86 1u8vA1 GLN 121 HG2 -0.36 -0.03 0.05 -0.04 2.40 2.02 1u8vA1 GLN 121 HG3 -0.62 0.32 0.11 -0.04 2.39 2.15 1u8vA1 GLN 121 HE21 0.13 -0.03 -0.02 -0.04 6.97 7.02 1u8vA1 GLN 121 HE22 -0.10 0.01 -0.01 -0.04 7.69 7.56 1u8vA1 LYS 122 H -0.10 0.32 -0.39 -0.55 8.42 7.70 1u8vA1 LYS 122 HA -0.10 0.12 0.60 -0.75 4.32 4.18 1u8vA1 LYS 122 HB2 0.08 0.03 0.12 -0.04 1.87 2.05 1u8vA1 LYS 122 HB3 -0.09 0.02 0.17 -0.04 1.79 1.84 1u8vA1 LYS 122 HG2 -0.42 0.02 -0.06 -0.04 1.46 0.95 1u8vA1 LYS 122 HG3 -0.11 -0.01 0.05 -0.04 1.46 1.34 1u8vA1 LYS 122 HD2 0.17 -0.01 0.00 -0.04 1.69 1.81 1u8vA1 LYS 122 HD3 -0.58 -0.04 -0.03 -0.04 1.68 0.99 1u8vA1 LYS 122 HE2 -0.23 0.03 -0.00 -0.04 2.99 2.75 1u8vA1 LYS 122 HE3 -0.11 -0.01 0.00 -0.04 2.99 2.84 1u8vA1 TYR 123 H 0.06 0.43 0.12 -0.55 8.29 8.34 1u8vA1 TYR 123 HA -0.02 0.16 0.61 -0.75 4.56 4.57 1u8vA1 TYR 123 HB2 -0.04 -0.00 0.06 -0.04 3.06 3.03 1u8vA1 TYR 123 HB3 -0.02 -0.01 0.07 -0.04 2.98 2.98 1u8vA1 TYR 123 HD2 -0.01 0.09 0.07 -0.04 7.15 7.25 1u8vA1 TYR 123 HE2 0.18 -0.02 -0.00 -0.04 6.85 6.97 1u8vA1 GLY 124 H -0.02 0.51 -0.07 -0.55 8.43 8.30 1u8vA1 GLY 124 HA2 -0.05 0.10 0.34 -0.51 4.01 3.89 1u8vA1 GLY 124 HA3 -0.03 0.03 0.45 -0.51 4.01 3.96 1u8vA1 THR 125 H -0.07 -0.07 -0.19 -0.55 8.28 7.40 1u8vA1 THR 125 HA -0.20 0.22 0.58 -0.75 4.39 4.23 1u8vA1 THR 125 HB -1.16 -0.14 0.11 -0.04 4.32 3.09 1u8vA1 THR 125 HG23 -0.17 0.04 -0.07 -0.04 1.22 0.97 1u8vA1 ASN 126 H -0.46 0.18 0.06 -0.55 8.53 7.76 1u8vA1 ASN 126 HA -0.08 0.26 0.97 -0.75 4.76 5.15 1u8vA1 ASN 126 HB2 -0.02 -0.06 0.19 -0.04 2.88 2.96 1u8vA1 ASN 126 HB3 -0.06 0.14 -0.08 -0.04 2.79 2.75 1u8vA1 ASN 126 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1u8vA1 ASN 126 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1u8vA1 TYR 127 H -0.22 0.14 -0.08 -0.55 8.29 7.58 1u8vA1 TYR 127 HA 0.15 0.24 0.43 -0.75 4.56 4.63 1u8vA1 TYR 127 HB2 0.05 -0.03 0.12 -0.04 3.06 3.16 1u8vA1 TYR 127 HB3 0.16 0.13 0.11 -0.04 2.98 3.34 1u8vA1 TYR 127 HD2 0.01 0.15 -0.08 -0.04 7.15 7.20 1u8vA1 TYR 127 HE2 -0.07 0.04 -0.11 -0.04 6.85 6.66 1u8vA1 HIS 128 H 0.21 0.13 -0.17 -0.55 8.41 8.03 1u8vA1 HIS 128 HA 0.09 0.09 0.37 -0.75 4.63 4.43 1u8vA1 HIS 128 HB2 -0.00 0.05 -0.29 -0.04 3.26 2.98 1u8vA1 HIS 128 HB3 0.00 0.01 -0.03 -0.04 3.20 3.15 1u8vA1 HIS 128 HD2 0.04 0.02 -0.11 -0.04 6.97 6.87 1u8vA1 HIS 128 HE1 -1.84 0.02 0.02 -0.04 7.75 5.91 1u8vA1 LYS 129 H 0.12 0.09 -0.32 -0.55 8.42 7.76 1u8vA1 LYS 129 HA 0.02 0.07 0.54 -0.75 4.32 4.20 1u8vA1 LYS 129 HB2 0.06 -0.03 0.07 -0.04 1.87 1.93 1u8vA1 LYS 129 HB3 0.05 0.10 0.03 -0.04 1.79 1.93 1u8vA1 LYS 129 HG2 0.04 -0.03 0.07 -0.04 1.46 1.49 1u8vA1 LYS 129 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1u8vA1 LYS 129 HD2 0.03 0.02 -0.07 -0.04 1.69 1.64 1u8vA1 LYS 129 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1u8vA1 LYS 129 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1u8vA1 LYS 129 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1u8vA1 ASN 130 H 0.15 0.47 -0.03 -0.55 8.53 8.57 1u8vA1 ASN 130 HA 0.16 0.02 0.51 -0.75 4.76 4.70 1u8vA1 ASN 130 HB2 0.41 0.08 0.20 -0.04 2.88 3.53 1u8vA1 ASN 130 HB3 0.37 0.06 -0.11 -0.04 2.79 3.07 1u8vA1 ASN 130 HD21 0.10 -0.09 -0.01 -0.04 7.03 6.99 1u8vA1 ASN 130 HD22 0.29 0.34 0.08 -0.04 7.74 8.41 1u8vA1 PHE 131 H 0.29 0.65 -0.16 -0.55 8.34 8.56 1u8vA1 PHE 131 HA -0.06 0.02 0.27 -0.75 4.62 4.11 1u8vA1 PHE 131 HB2 -0.59 -0.00 -0.02 -0.04 3.15 2.50 1u8vA1 PHE 131 HB3 -0.18 0.05 0.08 -0.04 3.06 2.97 1u8vA1 PHE 131 HD2 -0.53 0.02 -0.12 -0.04 7.28 6.61 1u8vA1 PHE 131 HE2 0.14 0.01 -0.07 -0.04 7.38 7.41 1u8vA1 PHE 131 HZ 0.08 -0.03 0.02 -0.04 7.32 7.36 1u8vA1 THR 132 H -0.02 0.68 -0.04 -0.55 8.28 8.35 1u8vA1 THR 132 HA -0.15 -0.04 0.43 -0.75 4.39 3.87 1u8vA1 THR 132 HB -0.04 0.05 0.20 -0.04 4.32 4.49 1u8vA1 THR 132 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.12 1u8vA1 GLU 133 H 0.00 0.63 -0.12 -0.55 8.60 8.57 1u8vA1 GLU 133 HA -0.02 0.01 0.50 -0.75 4.29 4.03 1u8vA1 GLU 133 HB2 0.06 0.14 0.12 -0.04 2.09 2.37 1u8vA1 GLU 133 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 1u8vA1 GLU 133 HG2 0.03 0.13 0.09 -0.04 2.34 2.55 1u8vA1 GLU 133 HG3 0.03 -0.05 0.01 -0.04 2.34 2.30 1u8vA1 TYR 134 H 0.09 0.54 -0.16 -0.55 8.29 8.20 1u8vA1 TYR 134 HA 0.05 0.00 0.56 -0.75 4.56 4.42 1u8vA1 TYR 134 HB2 0.17 0.08 0.11 -0.04 3.06 3.38 1u8vA1 TYR 134 HB3 -0.14 0.12 0.17 -0.04 2.98 3.08 1u8vA1 TYR 134 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 1u8vA1 TYR 134 HE2 0.30 -0.02 -0.15 -0.04 6.85 6.94 1u8vA1 LEU 135 H -0.53 0.69 -0.03 -0.55 8.37 7.96 1u8vA1 LEU 135 HA -0.73 -0.02 0.42 -0.75 4.35 3.27 1u8vA1 LEU 135 HB2 -1.00 0.01 0.08 -0.04 1.64 0.68 1u8vA1 LEU 135 HB3 -0.45 0.10 0.09 -0.04 1.64 1.34 1u8vA1 LEU 135 HG -0.34 -0.04 -0.13 -0.04 1.64 1.08 1u8vA1 LEU 135 HD13 -0.89 0.02 0.06 -0.04 0.93 0.08 1u8vA1 LEU 135 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 1u8vA1 LYS 136 H -0.19 0.47 -0.25 -0.55 8.42 7.90 1u8vA1 LYS 136 HA -0.14 -0.03 0.47 -0.75 4.32 3.87 1u8vA1 LYS 136 HB2 -0.04 0.19 0.17 -0.04 1.87 2.14 1u8vA1 LYS 136 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.65 1u8vA1 LYS 136 HG2 -0.07 -0.09 -0.05 -0.04 1.46 1.20 1u8vA1 LYS 136 HG3 -0.07 0.20 0.05 -0.04 1.46 1.59 1u8vA1 LYS 136 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1u8vA1 LYS 136 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.60 1u8vA1 LYS 136 HE2 -0.01 0.07 -0.02 -0.04 2.99 3.00 1u8vA1 LYS 136 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.82 1u8vA1 TYR 137 H 0.01 0.46 -0.14 -0.55 8.29 8.07 1u8vA1 TYR 137 HA -0.09 0.03 0.51 -0.75 4.56 4.25 1u8vA1 TYR 137 HB2 -0.05 -0.02 0.11 -0.04 3.06 3.06 1u8vA1 TYR 137 HB3 -0.15 0.22 0.21 -0.04 2.98 3.22 1u8vA1 TYR 137 HD2 -0.10 0.03 -0.02 -0.04 7.15 7.02 1u8vA1 TYR 137 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.76 1u8vA1 ILE 138 H -0.42 0.46 -0.12 -0.55 8.25 7.61 1u8vA1 ILE 138 HA -0.57 -0.01 0.45 -0.75 4.18 3.30 1u8vA1 ILE 138 HB -0.57 0.11 0.14 -0.04 1.89 1.52 1u8vA1 ILE 138 HG12 -0.96 0.18 -0.04 -0.04 1.49 0.63 1u8vA1 ILE 138 HG13 -0.54 -0.05 -0.11 -0.04 1.21 0.48 1u8vA1 ILE 138 HG23 -0.19 -0.02 -0.13 -0.04 0.93 0.55 1u8vA1 ILE 138 HD13 -0.23 -0.02 -0.16 -0.04 0.88 0.43 1u8vA1 GLN 139 H -0.29 0.65 -0.11 -0.55 8.47 8.17 1u8vA1 GLN 139 HA -0.14 -0.03 0.48 -0.75 4.36 3.92 1u8vA1 GLN 139 HB2 -0.15 0.08 0.16 -0.04 2.15 2.20 1u8vA1 GLN 139 HB3 -0.11 -0.06 0.01 -0.04 2.02 1.82 1u8vA1 GLN 139 HG2 -0.16 -0.04 0.02 -0.04 2.40 2.18 1u8vA1 GLN 139 HG3 -0.27 0.20 0.08 -0.04 2.39 2.37 1u8vA1 GLN 139 HE21 -0.14 -0.24 0.03 -0.04 6.97 6.58 1u8vA1 GLN 139 HE22 -0.17 0.48 0.08 -0.04 7.69 8.03 1u8vA1 GLU 140 H -0.15 0.55 -0.17 -0.55 8.60 8.29 1u8vA1 GLU 140 HA -0.06 0.08 0.54 -0.75 4.29 4.10 1u8vA1 GLU 140 HB2 -0.06 0.05 0.19 -0.04 2.09 2.23 1u8vA1 GLU 140 HB3 -0.03 -0.07 0.01 -0.04 1.99 1.86 1u8vA1 GLU 140 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.29 1u8vA1 GLU 140 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 1u8vA1 ASN 141 H -0.24 0.26 -0.38 -0.55 8.53 7.62 1u8vA1 ASN 141 HA -0.08 0.25 0.89 -0.75 4.76 5.06 1u8vA1 ASN 141 HB2 -0.42 0.03 0.04 -0.04 2.88 2.48 1u8vA1 ASN 141 HB3 -0.18 -0.09 0.05 -0.04 2.79 2.53 1u8vA1 ASN 141 HD21 0.10 -0.09 -0.06 -0.04 7.03 6.93 1u8vA1 ASN 141 HD22 -0.41 0.43 0.07 -0.04 7.74 7.79 1u8vA1 ASP 142 H -0.10 0.32 -0.10 -0.55 8.40 7.98 1u8vA1 ASP 142 HA -0.01 -0.02 0.36 -0.75 4.63 4.21 1u8vA1 ASP 142 HB2 0.05 0.35 -0.13 -0.04 2.71 2.94 1u8vA1 ASP 142 HB3 0.16 -0.01 0.21 -0.04 2.70 3.01 1u8vA1 LEU 143 H -0.10 0.22 -0.02 -0.55 8.37 7.93 1u8vA1 LEU 143 HA 0.07 0.19 0.72 -0.75 4.35 4.57 1u8vA1 LEU 143 HB2 -0.09 -0.06 -0.08 -0.04 1.64 1.38 1u8vA1 LEU 143 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.54 1u8vA1 LEU 143 HG -0.28 0.01 -0.29 -0.04 1.64 1.04 1u8vA1 LEU 143 HD13 -0.34 -0.02 -0.12 -0.04 0.93 0.41 1u8vA1 LEU 143 HD23 -0.49 0.03 -0.12 -0.04 0.89 0.26 1u8vA1 ILE 144 H 0.80 0.16 0.18 -0.55 8.25 8.84 1u8vA1 ILE 144 HA 0.10 0.13 0.73 -0.75 4.18 4.39 1u8vA1 ILE 144 HB 0.13 -0.09 0.27 -0.04 1.89 2.16 1u8vA1 ILE 144 HG12 0.31 0.03 0.06 -0.04 1.49 1.86 1u8vA1 ILE 144 HG13 0.01 0.08 0.04 -0.04 1.21 1.30 1u8vA1 ILE 144 HG23 0.00 0.00 -0.15 -0.04 0.93 0.74 1u8vA1 ILE 144 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.63 1u8vA1 VAL 145 H 0.09 0.23 0.11 -0.55 8.24 8.12 1u8vA1 VAL 145 HA 0.12 0.22 0.88 -0.75 4.13 4.59 1u8vA1 VAL 145 HB 0.28 -0.03 0.04 -0.04 2.12 2.37 1u8vA1 VAL 145 HG13 0.36 -0.02 -0.44 -0.04 0.97 0.84 1u8vA1 VAL 145 HG23 0.32 0.04 -0.30 -0.04 0.95 0.97 1u8vA1 ASP 146 H -0.13 0.74 0.27 -0.55 8.40 8.74 1u8vA1 ASP 146 HA -0.05 0.03 0.46 -0.75 4.63 4.32 1u8vA1 ASP 146 HB2 -0.25 0.08 0.01 -0.04 2.71 2.51 1u8vA1 ASP 146 HB3 -0.23 -0.04 0.12 -0.04 2.70 2.51 1u8vA1 GLY 147 H -0.03 0.07 0.11 -0.55 8.43 8.04 1u8vA1 GLY 147 HA2 -0.07 0.25 0.67 -0.51 4.01 4.35 1u8vA1 GLY 147 HA3 -0.10 -0.00 0.26 -0.51 4.01 3.66 1u8vA1 ALA 148 H -0.09 0.74 0.32 -0.55 8.40 8.82 1u8vA1 ALA 148 HA 0.03 0.06 0.88 -0.75 4.34 4.56 1u8vA1 ALA 148 HB3 0.07 0.00 -0.11 -0.04 1.41 1.33 1u8vA1 MET 149 H 0.04 0.05 0.14 -0.55 8.47 8.16 1u8vA1 MET 149 HA -0.05 0.45 1.11 -0.75 4.52 5.27 1u8vA1 MET 149 HB2 -0.10 -0.02 -0.13 -0.04 2.15 1.85 1u8vA1 MET 149 HB3 0.14 -0.06 0.05 -0.04 2.03 2.11 1u8vA1 MET 149 HG2 0.09 -0.10 -0.29 -0.04 2.63 2.29 1u8vA1 MET 149 HG3 0.03 0.21 -0.42 -0.04 2.56 2.34 1u8vA1 MET 149 HE3 0.09 0.03 -0.09 -0.04 2.10 2.09 1u8vA1 THR 150 H 0.08 0.04 0.16 -0.55 8.28 8.01 1u8vA1 THR 150 HA 0.05 0.07 0.37 -0.75 4.39 4.14 1u8vA1 THR 150 HB 0.17 0.08 0.21 -0.04 4.32 4.73 1u8vA1 THR 150 HG23 0.08 0.07 -0.04 -0.04 1.22 1.29 1u8vA1 ASP 151 H -0.05 0.11 0.33 -0.55 8.40 8.25 1u8vA1 ASP 151 HA -0.09 0.16 0.72 -0.75 4.63 4.66 1u8vA1 ASP 151 HB2 -0.55 -0.05 0.22 -0.04 2.71 2.28 1u8vA1 ASP 151 HB3 -0.24 0.14 0.36 -0.04 2.70 2.91 1u8vA1 PRO 152 HA -0.13 0.09 0.70 -0.51 4.44 4.59 1u8vA1 PRO 152 HB2 -0.13 -0.01 0.10 -0.04 2.28 2.20 1u8vA1 PRO 152 HB3 -0.11 -0.00 0.11 -0.04 2.02 1.97 1u8vA1 PRO 152 HG2 -0.09 0.03 0.00 -0.04 2.03 1.93 1u8vA1 PRO 152 HG3 -0.14 -0.03 -0.05 -0.04 2.03 1.77 1u8vA1 PRO 152 HD2 -0.15 0.27 0.26 -0.04 3.68 4.03 1u8vA1 PRO 152 HD3 -0.10 0.26 0.11 -0.04 3.65 3.87 1u8vA1 LYS 153 H -0.49 0.52 0.05 -0.55 8.42 7.94 1u8vA1 LYS 153 HA -1.39 0.01 0.19 -0.75 4.32 2.38 1u8vA1 LYS 153 HB2 -0.16 0.27 -0.11 -0.04 1.87 1.83 1u8vA1 LYS 153 HB3 -0.12 -0.02 -0.08 -0.04 1.79 1.53 1u8vA1 LYS 153 HG2 -0.77 -0.09 -0.09 -0.04 1.46 0.47 1u8vA1 LYS 153 HG3 -0.24 0.25 -0.41 -0.04 1.46 1.02 1u8vA1 LYS 153 HD2 0.07 -0.00 -0.06 -0.04 1.69 1.66 1u8vA1 LYS 153 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.57 1u8vA1 LYS 153 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 1u8vA1 LYS 153 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 1u8vA1 GLY 154 H -0.12 0.12 -0.47 -0.55 8.43 7.42 1u8vA1 GLY 154 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1u8vA1 GLY 154 HA3 0.01 -0.05 0.32 -0.51 4.01 3.78 1u8vA1 ASP 155 H 0.04 0.06 0.19 -0.55 8.40 8.14 1u8vA1 ASP 155 HA 0.01 0.04 0.57 -0.75 4.63 4.49 1u8vA1 ASP 155 HB2 0.01 0.00 0.13 -0.04 2.71 2.82 1u8vA1 ASP 155 HB3 0.03 0.02 0.21 -0.04 2.70 2.91 1u8vA1 ARG 156 H 0.01 0.15 0.20 -0.55 8.46 8.27 1u8vA1 ARG 156 HA 0.05 0.19 0.15 -0.75 4.34 3.97 1u8vA1 ARG 156 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 1u8vA1 ARG 156 HB3 0.01 -0.01 0.05 -0.04 1.80 1.82 1u8vA1 ARG 156 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 1u8vA1 ARG 156 HG3 0.02 0.03 0.00 -0.04 1.67 1.68 1u8vA1 ARG 156 HD2 -0.00 0.20 -0.08 -0.04 3.22 3.29 1u8vA1 ARG 156 HD3 -0.01 -0.07 0.07 -0.04 3.22 3.17 1u8vA1 GLY 157 H 0.02 -0.03 -0.54 -0.55 8.43 7.32 1u8vA1 GLY 157 HA2 0.01 0.11 0.52 -0.51 4.01 4.14 1u8vA1 GLY 157 HA3 0.00 -0.03 0.23 -0.51 4.01 3.70 1u8vA1 LEU 158 H 0.02 0.52 -0.19 -0.55 8.37 8.17 1u8vA1 LEU 158 HA -0.02 0.14 0.93 -0.75 4.35 4.64 1u8vA1 LEU 158 HB2 0.01 0.05 -0.06 -0.04 1.64 1.59 1u8vA1 LEU 158 HB3 -0.02 -0.01 -0.15 -0.04 1.64 1.41 1u8vA1 LEU 158 HG 0.00 -0.17 -0.28 -0.04 1.64 1.16 1u8vA1 LEU 158 HD13 0.00 0.04 -0.07 -0.04 0.93 0.86 1u8vA1 LEU 158 HD23 -0.01 0.05 -0.12 -0.04 0.89 0.77 1u8vA1 ALA 159 H -0.07 0.07 0.09 -0.55 8.40 7.95 1u8vA1 ALA 159 HA -0.19 0.19 0.45 -0.75 4.34 4.03 1u8vA1 ALA 159 HB3 -0.13 -0.01 0.07 -0.04 1.41 1.30 1u8vA1 PRO 160 HA -0.80 0.13 0.44 -0.51 4.44 3.70 1u8vA1 PRO 160 HB2 -1.03 -0.04 0.09 -0.04 2.28 1.27 1u8vA1 PRO 160 HB3 -1.56 0.09 0.10 -0.04 2.02 0.61 1u8vA1 PRO 160 HG2 -0.62 0.04 0.10 -0.04 2.03 1.52 1u8vA1 PRO 160 HG3 -1.75 0.09 0.11 -0.04 2.03 0.44 1u8vA1 PRO 160 HD2 -0.37 0.00 0.21 -0.04 3.68 3.48 1u8vA1 PRO 160 HD3 -0.50 0.22 0.20 -0.04 3.65 3.52 1u8vA1 SER 161 H -0.28 0.04 -0.20 -0.55 8.46 7.47 1u8vA1 SER 161 HA 0.02 0.22 0.56 -0.75 4.49 4.53 1u8vA1 SER 161 HB2 0.04 0.06 0.14 -0.04 3.95 4.16 1u8vA1 SER 161 HB3 0.09 0.03 0.05 -0.04 3.93 4.06 1u8vA1 ALA 162 H -0.12 0.44 -0.65 -0.55 8.40 7.51 1u8vA1 ALA 162 HA -0.02 0.22 0.89 -0.75 4.34 4.67 1u8vA1 ALA 162 HB3 -0.04 -0.03 0.00 -0.04 1.41 1.30 1u8vA1 GLN 163 H -0.05 0.23 -0.20 -0.55 8.47 7.91 1u8vA1 GLN 163 HA 0.01 -0.02 0.41 -0.75 4.36 4.01 1u8vA1 GLN 163 HB2 0.05 0.11 -0.11 -0.04 2.15 2.16 1u8vA1 GLN 163 HB3 0.06 -0.17 0.01 -0.04 2.02 1.87 1u8vA1 GLN 163 HG2 -0.02 0.19 0.01 -0.04 2.40 2.54 1u8vA1 GLN 163 HG3 0.17 -0.05 -0.04 -0.04 2.39 2.44 1u8vA1 GLN 163 HE21 0.09 0.37 0.14 -0.04 6.97 7.53 1u8vA1 GLN 163 HE22 0.07 0.19 -0.29 -0.04 7.69 7.62 1u8vA1 LYS 164 H 0.02 0.05 0.15 -0.55 8.42 8.09 1u8vA1 LYS 164 HA 0.02 0.13 0.41 -0.75 4.32 4.12 1u8vA1 LYS 164 HB2 0.02 -0.10 0.13 -0.04 1.87 1.88 1u8vA1 LYS 164 HB3 0.02 0.02 -0.03 -0.04 1.79 1.76 1u8vA1 LYS 164 HG2 0.01 0.05 0.06 -0.04 1.46 1.53 1u8vA1 LYS 164 HG3 0.01 -0.00 0.09 -0.04 1.46 1.52 1u8vA1 LYS 164 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1u8vA1 LYS 164 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1u8vA1 LYS 164 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1u8vA1 LYS 164 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1u8vA1 ASP 165 H 0.03 0.03 -0.10 -0.55 8.40 7.81 1u8vA1 ASP 165 HA 0.04 0.30 0.90 -0.75 4.63 5.12 1u8vA1 ASP 165 HB2 0.03 0.04 -0.01 -0.04 2.71 2.72 1u8vA1 ASP 165 HB3 0.03 -0.06 0.11 -0.04 2.70 2.74 1u8vA1 PRO 166 HA 0.15 0.16 0.26 -0.51 4.44 4.51 1u8vA1 PRO 166 HB2 0.12 0.04 0.01 -0.04 2.28 2.40 1u8vA1 PRO 166 HB3 0.10 0.09 0.04 -0.04 2.02 2.20 1u8vA1 PRO 166 HG2 0.06 0.01 -0.04 -0.04 2.03 2.02 1u8vA1 PRO 166 HG3 0.05 0.06 0.03 -0.04 2.03 2.13 1u8vA1 PRO 166 HD2 0.05 0.04 0.19 -0.04 3.68 3.91 1u8vA1 PRO 166 HD3 0.05 0.34 0.11 -0.04 3.65 4.11 1u8vA1 ASP 167 H 0.08 0.03 -0.50 -0.55 8.40 7.46 1u8vA1 ASP 167 HA 0.12 0.27 0.57 -0.75 4.63 4.84 1u8vA1 ASP 167 HB2 0.05 -0.04 -0.09 -0.04 2.71 2.59 1u8vA1 ASP 167 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.67 1u8vA1 LEU 168 H 0.12 0.34 -0.27 -0.55 8.37 8.02 1u8vA1 LEU 168 HA -0.01 0.06 0.38 -0.75 4.35 4.02 1u8vA1 LEU 168 HB2 0.10 0.14 -0.03 -0.04 1.64 1.80 1u8vA1 LEU 168 HB3 -0.06 -0.16 -0.08 -0.04 1.64 1.31 1u8vA1 LEU 168 HG 0.04 0.04 -0.02 -0.04 1.64 1.65 1u8vA1 LEU 168 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 1u8vA1 LEU 168 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1u8vA1 PHE 169 H 0.35 0.25 -0.16 -0.55 8.34 8.23 1u8vA1 PHE 169 HA 0.02 0.05 0.58 -0.75 4.62 4.52 1u8vA1 PHE 169 HB2 -0.22 0.02 0.09 -0.04 3.15 3.00 1u8vA1 PHE 169 HB3 0.02 0.05 0.15 -0.04 3.06 3.24 1u8vA1 PHE 169 HD2 -0.09 -0.05 -0.04 -0.04 7.28 7.06 1u8vA1 PHE 169 HE2 -0.06 0.11 -0.05 -0.04 7.38 7.34 1u8vA1 PHE 169 HZ -0.06 0.10 -0.03 -0.04 7.32 7.29 1u8vA1 LEU 170 H 0.14 0.08 0.15 -0.55 8.37 8.20 1u8vA1 LEU 170 HA 0.08 0.18 0.59 -0.75 4.35 4.44 1u8vA1 LEU 170 HB2 -0.03 0.00 0.06 -0.04 1.64 1.63 1u8vA1 LEU 170 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 1u8vA1 LEU 170 HG -0.07 0.08 -0.17 -0.04 1.64 1.44 1u8vA1 LEU 170 HD13 -0.45 -0.04 -0.33 -0.04 0.93 0.07 1u8vA1 LEU 170 HD23 -0.03 -0.00 -0.31 -0.04 0.89 0.50 1u8vA1 ARG 171 H -0.01 0.52 0.38 -0.55 8.46 8.80 1u8vA1 ARG 171 HA -0.11 0.22 1.00 -0.75 4.34 4.69 1u8vA1 ARG 171 HB2 -0.59 -0.06 -0.06 -0.04 1.90 1.15 1u8vA1 ARG 171 HB3 -0.58 0.06 -0.32 -0.04 1.80 0.92 1u8vA1 ARG 171 HG2 -0.03 0.10 0.09 -0.04 1.67 1.78 1u8vA1 ARG 171 HG3 -0.14 -0.07 -0.41 -0.04 1.67 1.02 1u8vA1 ARG 171 HD2 -0.24 -0.04 -0.09 -0.04 3.22 2.81 1u8vA1 ARG 171 HD3 -0.09 0.17 -0.03 -0.04 3.22 3.24 1u8vA1 ILE 172 H -0.18 0.47 0.25 -0.55 8.25 8.25 1u8vA1 ILE 172 HA -0.11 0.15 0.78 -0.75 4.18 4.24 1u8vA1 ILE 172 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 1u8vA1 ILE 172 HG12 -0.09 -0.02 -0.03 -0.04 1.49 1.32 1u8vA1 ILE 172 HG13 -0.09 0.17 0.09 -0.04 1.21 1.33 1u8vA1 ILE 172 HG23 -0.08 -0.05 -0.05 -0.04 0.93 0.71 1u8vA1 ILE 172 HD13 -0.06 -0.03 -0.00 -0.04 0.88 0.75 1u8vA1 VAL 173 H -0.06 0.67 0.39 -0.55 8.24 8.69 1u8vA1 VAL 173 HA -0.06 0.23 0.99 -0.75 4.13 4.54 1u8vA1 VAL 173 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1u8vA1 VAL 173 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.69 1u8vA1 VAL 173 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.68 1u8vA1 GLU 174 H -0.04 0.21 0.15 -0.55 8.60 8.38 1u8vA1 GLU 174 HA -0.01 0.08 0.48 -0.75 4.29 4.08 1u8vA1 GLU 174 HB2 -0.00 0.15 -0.27 -0.04 2.09 1.93 1u8vA1 GLU 174 HB3 0.01 -0.10 -0.05 -0.04 1.99 1.82 1u8vA1 GLU 174 HG2 0.01 0.03 -0.20 -0.04 2.34 2.14 1u8vA1 GLU 174 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 1u8vA1 LYS 175 H -0.01 0.23 0.12 -0.55 8.42 8.20 1u8vA1 LYS 175 HA -0.01 0.15 0.99 -0.75 4.32 4.70 1u8vA1 LYS 175 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.95 1u8vA1 LYS 175 HB3 -0.00 0.11 0.03 -0.04 1.79 1.88 1u8vA1 LYS 175 HG2 -0.03 0.05 0.06 -0.04 1.46 1.51 1u8vA1 LYS 175 HG3 -0.03 -0.07 -0.09 -0.04 1.46 1.23 1u8vA1 LYS 175 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 1u8vA1 LYS 175 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1u8vA1 LYS 175 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1u8vA1 LYS 175 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1u8vA1 ARG 176 H 0.05 0.53 0.24 -0.55 8.46 8.73 1u8vA1 ARG 176 HA 0.03 0.16 0.70 -0.75 4.34 4.47 1u8vA1 ARG 176 HB2 0.19 0.05 -0.05 -0.04 1.90 2.05 1u8vA1 ARG 176 HB3 0.07 -0.18 0.12 -0.04 1.80 1.77 1u8vA1 ARG 176 HG2 0.03 0.05 -0.12 -0.04 1.67 1.59 1u8vA1 ARG 176 HG3 0.13 0.03 -0.24 -0.04 1.67 1.54 1u8vA1 ARG 176 HD2 -0.01 -0.07 -0.11 -0.04 3.22 3.00 1u8vA1 ARG 176 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.10 1u8vA1 GLU 177 H 0.03 0.14 0.16 -0.55 8.60 8.39 1u8vA1 GLU 177 HA 0.02 0.20 0.58 -0.75 4.29 4.33 1u8vA1 GLU 177 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 1u8vA1 GLU 177 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1u8vA1 GLU 177 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.17 1u8vA1 GLU 177 HG3 0.01 0.03 -0.05 -0.04 2.34 2.30 1u8vA1 ASP 178 H 0.09 -0.01 -0.10 -0.55 8.40 7.83 1u8vA1 ASP 178 HA 0.07 0.26 0.92 -0.75 4.63 5.12 1u8vA1 ASP 178 HB2 0.16 -0.00 0.13 -0.04 2.71 2.96 1u8vA1 ASP 178 HB3 0.06 0.03 0.03 -0.04 2.70 2.78 1u8vA1 GLY 179 H 0.11 0.27 -0.24 -0.55 8.43 8.03 1u8vA1 GLY 179 HA2 -0.15 0.05 0.43 -0.51 4.01 3.83 1u8vA1 GLY 179 HA3 -0.30 0.11 0.29 -0.51 4.01 3.61 1u8vA1 ILE 180 H -0.52 0.58 0.33 -0.55 8.25 8.09 1u8vA1 ILE 180 HA -0.03 0.13 1.05 -0.75 4.18 4.57 1u8vA1 ILE 180 HB -0.12 0.06 0.21 -0.04 1.89 2.00 1u8vA1 ILE 180 HG12 -0.33 0.01 0.00 -0.04 1.49 1.13 1u8vA1 ILE 180 HG13 -0.32 0.01 -0.28 -0.04 1.21 0.58 1u8vA1 ILE 180 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1u8vA1 ILE 180 HD13 -0.17 -0.00 -0.08 -0.04 0.88 0.58 1u8vA1 VAL 181 H -0.04 0.62 0.35 -0.55 8.24 8.62 1u8vA1 VAL 181 HA -0.04 0.41 0.98 -0.75 4.13 4.72 1u8vA1 VAL 181 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 1u8vA1 VAL 181 HG13 0.03 0.02 -0.38 -0.04 0.97 0.60 1u8vA1 VAL 181 HG23 0.15 -0.01 -0.26 -0.04 0.95 0.79 1u8vA1 VAL 182 H -0.11 0.67 0.24 -0.55 8.24 8.49 1u8vA1 VAL 182 HA -0.10 0.24 1.30 -0.75 4.13 4.82 1u8vA1 VAL 182 HB -0.13 0.06 -0.09 -0.04 2.12 1.92 1u8vA1 VAL 182 HG13 -0.28 -0.02 -0.30 -0.04 0.97 0.32 1u8vA1 VAL 182 HG23 -0.28 0.02 -0.14 -0.04 0.95 0.51 1u8vA1 ARG 183 H -0.04 0.70 0.36 -0.55 8.46 8.93 1u8vA1 ARG 183 HA 0.05 0.24 1.12 -0.75 4.34 5.00 1u8vA1 ARG 183 HB2 0.01 -0.05 -0.10 -0.04 1.90 1.71 1u8vA1 ARG 183 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1u8vA1 ARG 183 HG2 0.04 0.05 0.11 -0.04 1.67 1.83 1u8vA1 ARG 183 HG3 0.04 -0.08 0.17 -0.04 1.67 1.76 1u8vA1 ARG 183 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 1u8vA1 ARG 183 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 1u8vA1 GLY 184 H 0.09 0.58 0.37 -0.55 8.43 8.92 1u8vA1 GLY 184 HA2 0.05 0.13 0.32 -0.51 4.01 4.00 1u8vA1 GLY 184 HA3 0.05 0.09 0.79 -0.51 4.01 4.42 1u8vA1 ALA 185 H 0.03 0.31 0.20 -0.55 8.40 8.39 1u8vA1 ALA 185 HA 0.19 0.21 0.83 -0.75 4.34 4.81 1u8vA1 ALA 185 HB3 -0.04 -0.01 -0.09 -0.04 1.41 1.24 1u8vA1 LYS 186 H 0.07 0.59 0.31 -0.55 8.42 8.83 1u8vA1 LYS 186 HA -0.02 0.16 0.75 -0.75 4.32 4.46 1u8vA1 LYS 186 HB2 0.10 -0.05 0.05 -0.04 1.87 1.93 1u8vA1 LYS 186 HB3 0.03 0.04 -0.11 -0.04 1.79 1.70 1u8vA1 LYS 186 HG2 0.03 -0.08 -0.48 -0.04 1.46 0.89 1u8vA1 LYS 186 HG3 0.02 0.01 -0.22 -0.04 1.46 1.23 1u8vA1 LYS 186 HD2 -0.01 -0.11 -0.70 -0.04 1.69 0.84 1u8vA1 LYS 186 HD3 -0.02 0.03 -0.16 -0.04 1.68 1.49 1u8vA1 LYS 186 HE2 -0.12 -0.10 -0.14 -0.04 2.99 2.59 1u8vA1 LYS 186 HE3 -0.10 0.15 -0.11 -0.04 2.99 2.89 1u8vA1 ALA 187 H -0.10 0.56 0.22 -0.55 8.40 8.53 1u8vA1 ALA 187 HA -0.20 0.03 0.77 -0.75 4.34 4.18 1u8vA1 ALA 187 HB3 -0.57 0.02 -0.04 -0.04 1.41 0.78 1u8vA1 HIS 188 H -0.25 0.10 0.07 -0.55 8.41 7.79 1u8vA1 HIS 188 HA -0.03 -0.03 0.28 -0.75 4.63 4.09 1u8vA1 HIS 188 HB2 0.01 0.15 0.10 -0.04 3.26 3.48 1u8vA1 HIS 188 HB3 -0.01 -0.02 0.15 -0.04 3.20 3.27 1u8vA1 HIS 188 HD2 -0.03 0.10 -0.18 -0.04 6.97 6.82 1u8vA1 HIS 188 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.63 1u8vA1 GLN 189 H 0.00 0.39 -0.06 -0.55 8.47 8.26 1u8vA1 GLN 189 HA 0.07 0.14 0.41 -0.75 4.36 4.23 1u8vA1 GLN 189 HB2 0.03 -0.00 0.14 -0.04 2.15 2.27 1u8vA1 GLN 189 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 1u8vA1 GLN 189 HG2 0.02 0.05 -0.42 -0.04 2.40 2.00 1u8vA1 GLN 189 HG3 0.06 -0.02 -0.11 -0.04 2.39 2.28 1u8vA1 GLN 189 HE21 0.08 -0.37 0.09 -0.04 6.97 6.73 1u8vA1 GLN 189 HE22 0.05 0.27 -0.08 -0.04 7.69 7.89 1u8vA1 THR 190 H 0.07 0.25 0.30 -0.55 8.28 8.35 1u8vA1 THR 190 HA 0.03 0.26 0.50 -0.75 4.39 4.44 1u8vA1 THR 190 HB 0.04 -0.03 0.14 -0.04 4.32 4.43 1u8vA1 THR 190 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.12 1u8vA1 GLY 191 H 0.04 0.48 0.34 -0.55 8.43 8.75 1u8vA1 GLY 191 HA2 0.05 -0.02 0.30 -0.51 4.01 3.82 1u8vA1 GLY 191 HA3 0.02 0.10 0.28 -0.51 4.01 3.90 1u8vA1 SER 192 H 0.02 0.35 -0.42 -0.55 8.46 7.87 1u8vA1 SER 192 HA -0.03 0.09 0.24 -0.75 4.49 4.03 1u8vA1 SER 192 HB2 0.24 0.04 -0.14 -0.04 3.95 4.05 1u8vA1 SER 192 HB3 0.11 0.01 -0.08 -0.04 3.93 3.93 1u8vA1 ILE 193 H -0.03 0.02 -0.26 -0.55 8.25 7.44 1u8vA1 ILE 193 HA -0.25 0.12 0.23 -0.75 4.18 3.53 1u8vA1 ILE 193 HB -0.07 -0.06 -0.07 -0.04 1.89 1.66 1u8vA1 ILE 193 HG12 -0.20 0.05 -0.11 -0.04 1.49 1.19 1u8vA1 ILE 193 HG13 -0.07 -0.07 -0.12 -0.04 1.21 0.91 1u8vA1 ILE 193 HG23 -0.53 0.02 -0.21 -0.04 0.93 0.16 1u8vA1 ILE 193 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.70 1u8vA1 ASN 194 H 0.01 0.05 -0.51 -0.55 8.53 7.53 1u8vA1 ASN 194 HA 0.16 0.28 0.84 -0.75 4.76 5.29 1u8vA1 ASN 194 HB2 0.26 0.01 0.15 -0.04 2.88 3.26 1u8vA1 ASN 194 HB3 0.32 0.00 -0.00 -0.04 2.79 3.07 1u8vA1 ASN 194 HD21 0.13 -0.06 -0.11 -0.04 7.03 6.95 1u8vA1 ASN 194 HD22 0.15 -0.00 -0.26 -0.04 7.74 7.59 1u8vA1 SER 195 H -0.06 0.40 -0.46 -0.55 8.46 7.79 1u8vA1 SER 195 HA -0.05 0.07 0.80 -0.75 4.49 4.56 1u8vA1 SER 195 HB2 -0.13 -0.04 0.03 -0.04 3.95 3.78 1u8vA1 SER 195 HB3 -0.11 0.02 -0.07 -0.04 3.93 3.72 1u8vA1 HIS 196 H 0.07 0.46 0.32 -0.55 8.41 8.71 1u8vA1 HIS 196 HA 0.15 0.13 0.80 -0.75 4.63 4.95 1u8vA1 HIS 196 HB2 0.13 0.06 0.10 -0.04 3.26 3.51 1u8vA1 HIS 196 HB3 0.14 -0.03 0.06 -0.04 3.20 3.33 1u8vA1 HIS 196 HD2 0.13 0.03 -0.06 -0.04 6.97 7.03 1u8vA1 HIS 196 HE1 0.39 0.06 0.09 -0.04 7.75 8.25 1u8vA1 GLU 197 H 0.12 0.35 0.27 -0.55 8.60 8.80 1u8vA1 GLU 197 HA 0.27 0.16 0.91 -0.75 4.29 4.87 1u8vA1 GLU 197 HB2 0.31 -0.05 -0.14 -0.04 2.09 2.17 1u8vA1 GLU 197 HB3 0.37 0.02 -0.08 -0.04 1.99 2.26 1u8vA1 GLU 197 HG2 0.31 0.10 -0.45 -0.04 2.34 2.26 1u8vA1 GLU 197 HG3 0.34 -0.00 -0.25 -0.04 2.34 2.39 1u8vA1 HIS 198 H 0.34 0.68 0.28 -0.55 8.41 9.17 1u8vA1 HIS 198 HA 0.12 0.14 0.91 -0.75 4.63 5.05 1u8vA1 HIS 198 HB2 0.17 -0.01 -0.03 -0.04 3.26 3.35 1u8vA1 HIS 198 HB3 0.11 0.05 -0.07 -0.04 3.20 3.25 1u8vA1 HIS 198 HD2 0.08 0.00 -0.47 -0.04 6.97 6.54 1u8vA1 HIS 198 HE1 -0.04 -0.10 -0.14 -0.04 7.75 7.42 1u8vA1 ILE 199 H 0.12 0.59 0.05 -0.55 8.25 8.46 1u8vA1 ILE 199 HA 0.06 0.25 1.02 -0.75 4.18 4.75 1u8vA1 ILE 199 HB 0.33 -0.03 -0.12 -0.04 1.89 2.03 1u8vA1 ILE 199 HG12 0.05 -0.03 -0.24 -0.04 1.49 1.23 1u8vA1 ILE 199 HG13 0.26 0.11 -0.10 -0.04 1.21 1.45 1u8vA1 ILE 199 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 1u8vA1 ILE 199 HD13 0.38 -0.02 -0.18 -0.04 0.88 1.03 1u8vA1 ILE 200 H -0.38 0.67 0.31 -0.55 8.25 8.30 1u8vA1 ILE 200 HA -0.22 0.24 0.87 -0.75 4.18 4.32 1u8vA1 ILE 200 HB -1.38 0.00 0.07 -0.04 1.89 0.54 1u8vA1 ILE 200 HG12 -0.65 -0.03 -0.18 -0.04 1.49 0.58 1u8vA1 ILE 200 HG13 -0.24 0.06 -0.09 -0.04 1.21 0.89 1u8vA1 ILE 200 HG23 -0.46 0.00 -0.25 -0.04 0.93 0.18 1u8vA1 ILE 200 HD13 0.08 0.00 -0.36 -0.04 0.88 0.56 1u8vA1 MET 201 H -0.18 0.66 0.40 -0.55 8.47 8.80 1u8vA1 MET 201 HA -0.12 0.11 0.81 -0.75 4.52 4.57 1u8vA1 MET 201 HB2 -0.21 -0.04 -0.06 -0.04 2.15 1.79 1u8vA1 MET 201 HB3 -0.10 0.02 0.02 -0.04 2.03 1.94 1u8vA1 MET 201 HG2 -0.12 -0.01 -0.12 -0.04 2.63 2.34 1u8vA1 MET 201 HG3 -0.20 -0.06 -0.74 -0.04 2.56 1.52 1u8vA1 MET 201 HE3 -1.03 0.00 -0.17 -0.04 2.10 0.86 1u8vA1 PRO 202 HA 0.05 0.12 0.68 -0.51 4.44 4.77 1u8vA1 PRO 202 HB2 0.06 -0.03 0.08 -0.04 2.28 2.36 1u8vA1 PRO 202 HB3 0.05 0.18 0.27 -0.04 2.02 2.47 1u8vA1 PRO 202 HG2 0.04 0.04 0.05 -0.04 2.03 2.11 1u8vA1 PRO 202 HG3 0.03 -0.09 0.05 -0.04 2.03 1.99 1u8vA1 PRO 202 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 1u8vA1 PRO 202 HD3 -0.02 0.25 0.08 -0.04 3.65 3.91 1u8vA1 THR 203 H 0.13 0.11 0.27 -0.55 8.28 8.23 1u8vA1 THR 203 HA 0.09 0.13 0.54 -0.75 4.39 4.40 1u8vA1 THR 203 HB 0.09 0.28 0.26 -0.04 4.32 4.91 1u8vA1 THR 203 HG23 0.22 -0.02 0.01 -0.04 1.22 1.39 1u8vA1 ILE 204 H 0.08 0.21 -0.07 -0.55 8.25 7.92 1u8vA1 ILE 204 HA 0.06 0.13 0.74 -0.75 4.18 4.35 1u8vA1 ILE 204 HB 0.10 0.05 -0.38 -0.04 1.89 1.63 1u8vA1 ILE 204 HG12 0.01 -0.03 0.10 -0.04 1.49 1.52 1u8vA1 ILE 204 HG13 0.04 0.02 0.10 -0.04 1.21 1.33 1u8vA1 ILE 204 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.78 1u8vA1 ILE 204 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.83 1u8vA1 ALA 205 H 0.03 0.13 0.10 -0.55 8.40 8.11 1u8vA1 ALA 205 HA 0.04 -0.06 0.44 -0.75 4.34 3.99 1u8vA1 ALA 205 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1u8vA1 MET 206 H 0.06 0.17 0.22 -0.55 8.47 8.37 1u8vA1 MET 206 HA -0.01 0.16 0.90 -0.75 4.52 4.81 1u8vA1 MET 206 HB2 0.12 0.00 0.13 -0.04 2.15 2.36 1u8vA1 MET 206 HB3 0.07 0.04 -0.10 -0.04 2.03 2.00 1u8vA1 MET 206 HG2 0.05 0.07 -0.12 -0.04 2.63 2.59 1u8vA1 MET 206 HG3 0.09 -0.02 -0.19 -0.04 2.56 2.39 1u8vA1 MET 206 HE3 0.04 0.02 -0.01 -0.04 2.10 2.12 1u8vA1 THR 207 H -0.04 0.09 0.10 -0.55 8.28 7.88 1u8vA1 THR 207 HA 0.00 0.30 0.93 -0.75 4.39 4.88 1u8vA1 THR 207 HB -0.09 -0.03 0.21 -0.04 4.32 4.37 1u8vA1 THR 207 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.16 1u8vA1 GLU 208 H -0.33 0.21 0.16 -0.55 8.60 8.10 1u8vA1 GLU 208 HA -1.33 0.12 0.39 -0.75 4.29 2.71 1u8vA1 GLU 208 HB2 -0.52 0.02 0.16 -0.04 2.09 1.71 1u8vA1 GLU 208 HB3 -0.27 0.03 0.09 -0.04 1.99 1.80 1u8vA1 GLU 208 HG2 -0.23 0.02 0.05 -0.04 2.34 2.14 1u8vA1 GLU 208 HG3 -0.67 -0.00 0.11 -0.04 2.34 1.73 1u8vA1 ALA 209 H -0.16 0.07 -0.09 -0.55 8.40 7.67 1u8vA1 ALA 209 HA -0.07 0.16 0.44 -0.75 4.34 4.12 1u8vA1 ALA 209 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 1u8vA1 ASP 210 H -0.09 0.19 -0.69 -0.55 8.40 7.26 1u8vA1 ASP 210 HA 0.14 0.21 0.76 -0.75 4.63 4.98 1u8vA1 ASP 210 HB2 -0.03 0.01 0.08 -0.04 2.71 2.73 1u8vA1 ASP 210 HB3 -0.02 0.05 0.17 -0.04 2.70 2.86 1u8vA1 LYS 211 H -0.03 0.48 -0.41 -0.55 8.42 7.90 1u8vA1 LYS 211 HA 0.11 -0.02 0.23 -0.75 4.32 3.88 1u8vA1 LYS 211 HB2 0.17 0.04 0.23 -0.04 1.87 2.27 1u8vA1 LYS 211 HB3 -0.06 0.10 0.27 -0.04 1.79 2.06 1u8vA1 LYS 211 HG2 -0.02 0.08 0.11 -0.04 1.46 1.59 1u8vA1 LYS 211 HG3 0.01 -0.02 -0.15 -0.04 1.46 1.25 1u8vA1 LYS 211 HD2 0.07 0.01 0.07 -0.04 1.69 1.79 1u8vA1 LYS 211 HD3 0.07 -0.04 0.13 -0.04 1.68 1.79 1u8vA1 LYS 211 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1u8vA1 LYS 211 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1u8vA1 ASP 212 H -0.04 0.18 -0.27 -0.55 8.40 7.73 1u8vA1 ASP 212 HA -0.09 0.10 0.59 -0.75 4.63 4.48 1u8vA1 ASP 212 HB2 -0.37 0.04 0.02 -0.04 2.71 2.36 1u8vA1 ASP 212 HB3 -0.26 0.05 0.17 -0.04 2.70 2.62 1u8vA1 TYR 213 H 0.10 0.47 -0.28 -0.55 8.29 8.03 1u8vA1 TYR 213 HA 0.01 0.31 0.84 -0.75 4.56 4.95 1u8vA1 TYR 213 HB2 -0.06 0.06 0.11 -0.04 3.06 3.13 1u8vA1 TYR 213 HB3 -0.01 -0.03 0.16 -0.04 2.98 3.05 1u8vA1 TYR 213 HD2 0.01 0.06 -0.16 -0.04 7.15 7.01 1u8vA1 TYR 213 HE2 0.01 0.18 -0.04 -0.04 6.85 6.96 1u8vA1 ALA 214 H 0.06 0.28 -0.43 -0.55 8.40 7.77 1u8vA1 ALA 214 HA 0.06 0.13 0.68 -0.75 4.34 4.46 1u8vA1 ALA 214 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.42 1u8vA1 VAL 215 H 0.03 0.47 -0.08 -0.55 8.24 8.11 1u8vA1 VAL 215 HA -0.03 0.25 0.75 -0.75 4.13 4.35 1u8vA1 VAL 215 HB -0.01 -0.00 -0.32 -0.04 2.12 1.74 1u8vA1 VAL 215 HG13 0.04 0.02 -0.26 -0.04 0.97 0.73 1u8vA1 VAL 215 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 1u8vA1 SER 216 H -0.02 0.52 0.29 -0.55 8.46 8.70 1u8vA1 SER 216 HA -0.18 0.29 0.63 -0.75 4.49 4.49 1u8vA1 SER 216 HB2 -0.04 -0.01 -0.12 -0.04 3.95 3.74 1u8vA1 SER 216 HB3 -0.01 -0.17 -0.13 -0.04 3.93 3.57 1u8vA1 PHE 217 H -0.43 0.50 0.34 -0.55 8.34 8.20 1u8vA1 PHE 217 HA -0.86 0.12 0.77 -0.75 4.62 3.91 1u8vA1 PHE 217 HB2 -0.35 0.15 0.04 -0.04 3.15 2.94 1u8vA1 PHE 217 HB3 -0.31 -0.02 -0.12 -0.04 3.06 2.57 1u8vA1 PHE 217 HD2 -0.14 0.02 -0.49 -0.04 7.28 6.62 1u8vA1 PHE 217 HE2 -0.10 0.02 -0.29 -0.04 7.38 6.97 1u8vA1 PHE 217 HZ -0.67 -0.01 -0.25 -0.04 7.32 6.35 1u8vA1 ALA 218 H -0.34 0.52 0.32 -0.55 8.40 8.36 1u8vA1 ALA 218 HA 0.06 0.31 1.09 -0.75 4.34 5.05 1u8vA1 ALA 218 HB3 -0.21 -0.02 0.00 -0.04 1.41 1.14 1u8vA1 CYS 219 H 0.23 0.49 0.32 -0.55 8.50 8.99 1u8vA1 CYS 219 HA 0.13 0.13 0.71 -0.75 4.58 4.80 1u8vA1 CYS 219 HB2 0.14 0.03 0.07 -0.04 2.97 3.17 1u8vA1 CYS 219 HB3 0.24 0.02 -0.40 -0.04 2.97 2.79 1u8vA1 PRO 220 HA 0.24 0.23 0.66 -0.51 4.44 5.07 1u8vA1 PRO 220 HB2 0.13 -0.11 -0.08 -0.04 2.28 2.18 1u8vA1 PRO 220 HB3 0.17 0.10 0.14 -0.04 2.02 2.38 1u8vA1 PRO 220 HG2 0.11 0.04 0.07 -0.04 2.03 2.20 1u8vA1 PRO 220 HG3 0.14 0.08 0.08 -0.04 2.03 2.29 1u8vA1 PRO 220 HD2 0.11 0.10 0.23 -0.04 3.68 4.09 1u8vA1 PRO 220 HD3 0.13 0.16 0.20 -0.04 3.65 4.10 1u8vA1 SER 221 H 0.22 0.57 0.20 -0.55 8.46 8.90 1u8vA1 SER 221 HA 0.26 0.08 0.25 -0.75 4.49 4.33 1u8vA1 SER 221 HB2 0.17 0.04 0.03 -0.04 3.95 4.14 1u8vA1 SER 221 HB3 0.14 -0.01 -0.03 -0.04 3.93 3.99 1u8vA1 ASP 222 H 0.12 0.04 -0.33 -0.55 8.40 7.69 1u8vA1 ASP 222 HA 0.05 0.28 0.75 -0.75 4.63 4.96 1u8vA1 ASP 222 HB2 0.08 0.07 0.12 -0.04 2.71 2.94 1u8vA1 ASP 222 HB3 0.09 -0.04 -0.32 -0.04 2.70 2.40 1u8vA1 ALA 223 H 0.06 0.32 -0.37 -0.55 8.40 7.86 1u8vA1 ALA 223 HA 0.07 0.01 0.49 -0.75 4.34 4.15 1u8vA1 ALA 223 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 1u8vA1 ASP 224 H 0.07 0.09 0.17 -0.55 8.40 8.18 1u8vA1 ASP 224 HA 0.05 0.05 0.35 -0.75 4.63 4.33 1u8vA1 ASP 224 HB2 0.05 0.00 0.19 -0.04 2.71 2.92 1u8vA1 ASP 224 HB3 0.07 -0.02 0.20 -0.04 2.70 2.90 1u8vA1 GLY 225 H 0.07 0.13 0.17 -0.55 8.43 8.25 1u8vA1 GLY 225 HA2 0.10 -0.01 0.33 -0.51 4.01 3.93 1u8vA1 GLY 225 HA3 0.07 0.25 0.67 -0.51 4.01 4.49 1u8vA1 LEU 226 H 0.02 0.54 -0.02 -0.55 8.37 8.37 1u8vA1 LEU 226 HA -0.27 0.27 0.86 -0.75 4.35 4.45 1u8vA1 LEU 226 HB2 -0.18 -0.09 -0.18 -0.04 1.64 1.15 1u8vA1 LEU 226 HB3 -0.10 0.09 0.02 -0.04 1.64 1.61 1u8vA1 LEU 226 HG -0.39 0.01 -0.24 -0.04 1.64 0.98 1u8vA1 LEU 226 HD13 -1.24 0.04 -0.20 -0.04 0.93 -0.51 1u8vA1 LEU 226 HD23 -0.34 -0.01 -0.16 -0.04 0.89 0.34 1u8vA1 PHE 227 H -0.48 0.45 0.38 -0.55 8.34 8.13 1u8vA1 PHE 227 HA -0.08 0.20 0.77 -0.75 4.62 4.76 1u8vA1 PHE 227 HB2 0.20 0.00 0.12 -0.04 3.15 3.43 1u8vA1 PHE 227 HB3 0.08 0.05 -0.14 -0.04 3.06 3.01 1u8vA1 PHE 227 HD2 0.05 0.04 -0.30 -0.04 7.28 7.04 1u8vA1 PHE 227 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.15 1u8vA1 PHE 227 HZ -0.07 -0.03 -0.09 -0.04 7.32 7.10 1u8vA1 MET 228 H 0.22 0.60 0.37 -0.55 8.47 9.11 1u8vA1 MET 228 HA -0.07 0.30 1.07 -0.75 4.52 5.07 1u8vA1 MET 228 HB2 -0.09 0.14 0.10 -0.04 2.15 2.26 1u8vA1 MET 228 HB3 -0.04 -0.10 -0.10 -0.04 2.03 1.74 1u8vA1 MET 228 HG2 -0.06 -0.11 -0.22 -0.04 2.63 2.19 1u8vA1 MET 228 HG3 -0.14 0.07 -0.19 -0.04 2.56 2.26 1u8vA1 MET 228 HE3 -0.15 0.06 -0.20 -0.04 2.10 1.77 1u8vA1 ILE 229 H 0.01 0.61 0.32 -0.55 8.25 8.64 1u8vA1 ILE 229 HA 0.16 0.24 1.10 -0.75 4.18 4.92 1u8vA1 ILE 229 HB 0.02 -0.07 0.22 -0.04 1.89 2.02 1u8vA1 ILE 229 HG12 0.15 -0.01 -0.08 -0.04 1.49 1.51 1u8vA1 ILE 229 HG13 0.29 -0.03 -0.37 -0.04 1.21 1.06 1u8vA1 ILE 229 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 1u8vA1 ILE 229 HD13 0.12 -0.00 -0.07 -0.04 0.88 0.89 1u8vA1 TYR 230 H 0.15 0.62 0.32 -0.55 8.29 8.82 1u8vA1 TYR 230 HA -0.05 0.03 0.51 -0.75 4.56 4.29 1u8vA1 TYR 230 HB2 -0.07 -0.00 0.08 -0.04 3.06 3.03 1u8vA1 TYR 230 HB3 -0.10 -0.05 0.22 -0.04 2.98 3.02 1u8vA1 TYR 230 HD2 -0.13 -0.10 -0.13 -0.04 7.15 6.75 1u8vA1 TYR 230 HE2 -0.02 -0.05 -0.06 -0.04 6.85 6.69 1u8vA1 GLY 231 H -0.47 0.69 0.44 -0.55 8.43 8.54 1u8vA1 GLY 231 HA2 -0.25 0.09 0.92 -0.51 4.01 4.26 1u8vA1 GLY 231 HA3 -0.27 -0.02 0.31 -0.51 4.01 3.51 1u8vA1 ARG 232 H -0.19 0.09 0.15 -0.55 8.46 7.96 1u8vA1 ARG 232 HA -0.10 0.08 0.47 -0.75 4.34 4.04 1u8vA1 ARG 232 HB2 -0.03 0.00 0.06 -0.04 1.90 1.90 1u8vA1 ARG 232 HB3 0.05 -0.00 0.06 -0.04 1.80 1.86 1u8vA1 ARG 232 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1u8vA1 ARG 232 HG3 -0.07 0.01 0.07 -0.04 1.67 1.64 1u8vA1 ARG 232 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 1u8vA1 ARG 232 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 1u8vA1 GLN 233 H 0.08 0.16 0.24 -0.55 8.47 8.41 1u8vA1 GLN 233 HA -0.00 0.18 0.87 -0.75 4.36 4.65 1u8vA1 GLN 233 HB2 0.09 -0.06 0.11 -0.04 2.15 2.25 1u8vA1 GLN 233 HB3 0.04 0.11 0.14 -0.04 2.02 2.27 1u8vA1 GLN 233 HG2 -0.03 0.04 0.04 -0.04 2.40 2.42 1u8vA1 GLN 233 HG3 -0.03 0.01 -0.09 -0.04 2.39 2.24 1u8vA1 GLN 233 HE21 0.04 0.21 0.24 -0.04 6.97 7.41 1u8vA1 GLN 233 HE22 0.00 -0.15 0.09 -0.04 7.69 7.60 1u8vA1 SER 234 H 0.02 0.19 0.11 -0.55 8.46 8.24 1u8vA1 SER 234 HA 0.04 -0.02 0.53 -0.75 4.49 4.29 1u8vA1 SER 234 HB2 0.02 0.01 0.15 -0.04 3.95 4.09 1u8vA1 SER 234 HB3 0.02 0.09 -0.05 -0.04 3.93 3.94 1u8vA1 CYS 235 H 0.05 0.13 0.24 -0.55 8.50 8.37 1u8vA1 CYS 235 HA 0.05 -0.01 0.36 -0.75 4.58 4.23 1u8vA1 CYS 235 HB2 0.03 0.12 -0.02 -0.04 2.97 3.06 1u8vA1 CYS 235 HB3 0.03 0.02 0.23 -0.04 2.97 3.21 1u8vA1 ASP 236 H 0.10 0.53 -0.15 -0.55 8.40 8.33 1u8vA1 ASP 236 HA 0.12 0.13 0.32 -0.75 4.63 4.44 1u8vA1 ASP 236 HB2 0.26 0.02 0.07 -0.04 2.71 3.02 1u8vA1 ASP 236 HB3 0.19 -0.00 0.21 -0.04 2.70 3.05 1u8vA1 THR 237 H 0.11 0.08 -0.14 -0.55 8.28 7.78 1u8vA1 THR 237 HA 0.09 0.13 0.25 -0.75 4.39 4.11 1u8vA1 THR 237 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1u8vA1 THR 237 HG23 0.10 0.01 0.00 -0.04 1.22 1.29 1u8vA1 ARG 238 H 0.06 0.40 -0.45 -0.55 8.46 7.91 1u8vA1 ARG 238 HA 0.03 0.00 0.55 -0.75 4.34 4.17 1u8vA1 ARG 238 HB2 0.04 0.19 0.05 -0.04 1.90 2.13 1u8vA1 ARG 238 HB3 0.03 -0.08 -0.00 -0.04 1.80 1.71 1u8vA1 ARG 238 HG2 0.03 -0.09 0.03 -0.04 1.67 1.61 1u8vA1 ARG 238 HG3 0.04 0.02 0.11 -0.04 1.67 1.80 1u8vA1 ARG 238 HD2 0.02 0.16 0.06 -0.04 3.22 3.42 1u8vA1 ARG 238 HD3 0.02 -0.09 0.01 -0.04 3.22 3.11 1u8vA1 LYS 239 H 0.06 0.49 -0.17 -0.55 8.42 8.24 1u8vA1 LYS 239 HA 0.03 0.06 0.41 -0.75 4.32 4.06 1u8vA1 LYS 239 HB2 0.07 -0.07 -0.11 -0.04 1.87 1.72 1u8vA1 LYS 239 HB3 0.05 0.09 0.02 -0.04 1.79 1.91 1u8vA1 LYS 239 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 1u8vA1 LYS 239 HG3 0.07 -0.00 0.12 -0.04 1.46 1.60 1u8vA1 LYS 239 HD2 0.12 -0.02 0.12 -0.04 1.69 1.86 1u8vA1 LYS 239 HD3 0.10 0.17 0.10 -0.04 1.68 2.00 1u8vA1 LYS 239 HE2 0.11 -0.06 -0.02 -0.04 2.99 2.98 1u8vA1 LYS 239 HE3 0.08 0.07 -0.01 -0.04 2.99 3.09 1u8vA1 MET 240 H 0.02 0.36 -0.55 -0.55 8.47 7.75 1u8vA1 MET 240 HA -0.03 0.13 0.61 -0.75 4.52 4.48 1u8vA1 MET 240 HB2 -0.01 0.10 0.03 -0.04 2.15 2.23 1u8vA1 MET 240 HB3 -0.04 -0.04 0.11 -0.04 2.03 2.03 1u8vA1 MET 240 HG2 0.04 -0.04 -0.03 -0.04 2.63 2.56 1u8vA1 MET 240 HG3 -0.01 -0.03 -0.00 -0.04 2.56 2.48 1u8vA1 MET 240 HE3 -0.14 0.00 0.02 -0.04 2.10 1.94 1u8vA1 GLU 241 H 0.01 0.38 -0.29 -0.55 8.60 8.16 1u8vA1 GLU 241 HA -0.00 0.02 0.52 -0.75 4.29 4.08 1u8vA1 GLU 241 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 1u8vA1 GLU 241 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 1u8vA1 GLU 241 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1u8vA1 GLU 241 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1u8vA1 GLU 242 H -0.00 0.07 0.17 -0.55 8.60 8.29 1u8vA1 GLU 242 HA -0.01 0.10 0.43 -0.75 4.29 4.06 1u8vA1 GLU 242 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 1u8vA1 GLU 242 HB3 -0.00 -0.04 0.19 -0.04 1.99 2.09 1u8vA1 GLU 242 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 1u8vA1 GLU 242 HG3 -0.00 0.06 -0.35 -0.04 2.34 2.00 1u8vA1 GLY 243 H -0.01 0.17 0.17 -0.55 8.43 8.22 1u8vA1 GLY 243 HA2 -0.00 0.04 0.30 -0.51 4.01 3.83 1u8vA1 GLY 243 HA3 0.00 0.04 0.50 -0.51 4.01 4.05 1u8vA1 ALA 244 H -0.00 0.44 -0.27 -0.55 8.40 8.02 1u8vA1 ALA 244 HA 0.01 -0.18 0.16 -0.75 4.34 3.58 1u8vA1 ALA 244 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1u8vA1 ASP 245 H 0.00 -0.16 0.04 -0.55 8.40 7.74 1u8vA1 ASP 245 HA -0.01 0.19 0.66 -0.75 4.63 4.72 1u8vA1 ASP 245 HB2 -0.01 0.21 -0.17 -0.04 2.71 2.71 1u8vA1 ASP 245 HB3 -0.01 -0.12 0.11 -0.04 2.70 2.65 1u8vA1 ILE 246 H -0.01 0.19 0.16 -0.55 8.25 8.03 1u8vA1 ILE 246 HA -0.01 0.16 0.38 -0.75 4.18 3.95 1u8vA1 ILE 246 HB -0.05 -0.09 0.15 -0.04 1.89 1.85 1u8vA1 ILE 246 HG12 -0.04 0.07 0.03 -0.04 1.49 1.51 1u8vA1 ILE 246 HG13 -0.03 -0.04 0.06 -0.04 1.21 1.16 1u8vA1 ILE 246 HG23 -0.11 0.03 -0.18 -0.04 0.93 0.63 1u8vA1 ILE 246 HD13 -0.08 0.01 0.01 -0.04 0.88 0.78 1u8vA1 ASP 247 H -0.01 -0.04 -0.11 -0.55 8.40 7.69 1u8vA1 ASP 247 HA -0.01 0.20 0.38 -0.75 4.63 4.44 1u8vA1 ASP 247 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 1u8vA1 ASP 247 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 1u8vA1 LEU 248 H 0.01 0.27 -0.68 -0.55 8.37 7.42 1u8vA1 LEU 248 HA 0.02 0.12 0.62 -0.75 4.35 4.36 1u8vA1 LEU 248 HB2 0.02 0.09 -0.21 -0.04 1.64 1.49 1u8vA1 LEU 248 HB3 0.03 0.10 -0.14 -0.04 1.64 1.58 1u8vA1 LEU 248 HG 0.01 -0.25 -0.29 -0.04 1.64 1.07 1u8vA1 LEU 248 HD13 0.01 0.04 -0.16 -0.04 0.93 0.78 1u8vA1 LEU 248 HD23 0.03 0.04 -0.29 -0.04 0.89 0.63 1u8vA1 GLY 249 H 0.03 0.29 -0.25 -0.55 8.43 7.95 1u8vA1 GLY 249 HA2 0.09 0.02 0.03 -0.51 4.01 3.63 1u8vA1 GLY 249 HA3 0.03 0.17 0.34 -0.51 4.01 4.04 1u8vA1 ASN 250 H 0.07 0.58 -0.52 -0.55 8.53 8.12 1u8vA1 ASN 250 HA 0.14 0.04 0.64 -0.75 4.76 4.82 1u8vA1 ASN 250 HB2 0.22 0.02 -0.05 -0.04 2.88 3.04 1u8vA1 ASN 250 HB3 0.12 0.07 0.18 -0.04 2.79 3.12 1u8vA1 ASN 250 HD21 0.36 0.35 -0.00 -0.04 7.03 7.70 1u8vA1 ASN 250 HD22 0.25 -0.01 -0.03 -0.04 7.74 7.91 1u8vA1 LYS 251 H 0.00 0.16 -0.04 -0.55 8.42 7.99 1u8vA1 LYS 251 HA -0.00 0.10 0.34 -0.75 4.32 4.00 1u8vA1 LYS 251 HB2 -0.02 0.02 0.05 -0.04 1.87 1.88 1u8vA1 LYS 251 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 1u8vA1 LYS 251 HG2 -0.06 0.02 -0.20 -0.04 1.46 1.18 1u8vA1 LYS 251 HG3 -0.02 0.06 0.03 -0.04 1.46 1.48 1u8vA1 LYS 251 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 1u8vA1 LYS 251 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 1u8vA1 LYS 251 HE2 -0.02 0.24 0.08 -0.04 2.99 3.24 1u8vA1 LYS 251 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 1u8vA1 GLN 252 H -0.21 0.02 -0.10 -0.55 8.47 7.64 1u8vA1 GLN 252 HA -0.24 0.15 0.34 -0.75 4.36 3.85 1u8vA1 GLN 252 HB2 -1.84 0.06 -0.05 -0.04 2.15 0.28 1u8vA1 GLN 252 HB3 -0.78 -0.00 0.02 -0.04 2.02 1.22 1u8vA1 GLN 252 HG2 -0.23 -0.04 -0.05 -0.04 2.40 2.04 1u8vA1 GLN 252 HG3 -0.31 -0.02 0.04 -0.04 2.39 2.06 1u8vA1 GLN 252 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.86 1u8vA1 GLN 252 HE22 -0.09 -0.03 -0.01 -0.04 7.69 7.52 1u8vA1 PHE 253 H -0.05 0.09 -0.21 -0.55 8.34 7.62 1u8vA1 PHE 253 HA 0.08 0.32 1.05 -0.75 4.62 5.32 1u8vA1 PHE 253 HB2 0.08 0.12 -0.05 -0.04 3.15 3.27 1u8vA1 PHE 253 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.03 1u8vA1 PHE 253 HD2 0.06 0.07 -0.19 -0.04 7.28 7.18 1u8vA1 PHE 253 HE2 0.03 0.06 -0.05 -0.04 7.38 7.38 1u8vA1 PHE 253 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1u8vA1 GLY 254 H 0.24 0.43 0.00 -0.55 8.43 8.56 1u8vA1 GLY 254 HA2 0.14 0.09 0.38 -0.51 4.01 4.11 1u8vA1 GLY 254 HA3 0.13 0.05 0.21 -0.51 4.01 3.90 1u8vA1 GLY 255 H 0.09 0.29 0.18 -0.55 8.43 8.45 1u8vA1 GLY 255 HA2 0.09 0.20 0.86 -0.51 4.01 4.64 1u8vA1 GLY 255 HA3 0.06 -0.03 0.41 -0.51 4.01 3.94 1u8vA1 GLN 256 H 0.08 0.13 0.22 -0.55 8.47 8.35 1u8vA1 GLN 256 HA 0.04 0.27 1.05 -0.75 4.36 4.96 1u8vA1 GLN 256 HB2 0.14 -0.07 0.05 -0.04 2.15 2.23 1u8vA1 GLN 256 HB3 0.12 0.06 0.06 -0.04 2.02 2.22 1u8vA1 GLN 256 HG2 0.39 0.10 0.06 -0.04 2.40 2.91 1u8vA1 GLN 256 HG3 0.13 0.05 0.08 -0.04 2.39 2.61 1u8vA1 GLN 256 HE21 0.13 -0.06 -0.20 -0.04 6.97 6.80 1u8vA1 GLN 256 HE22 0.13 0.03 -0.05 -0.04 7.69 7.76 1u8vA1 GLU 257 H -0.09 0.28 0.18 -0.55 8.60 8.42 1u8vA1 GLU 257 HA -0.00 0.22 0.47 -0.75 4.29 4.22 1u8vA1 GLU 257 HB2 -0.07 0.06 0.02 -0.04 2.09 2.06 1u8vA1 GLU 257 HB3 -0.02 -0.08 -0.15 -0.04 1.99 1.70 1u8vA1 GLU 257 HG2 0.05 0.06 -0.12 -0.04 2.34 2.29 1u8vA1 GLU 257 HG3 0.03 0.05 -0.39 -0.04 2.34 1.99 1u8vA1 ALA 258 H -0.02 0.29 0.13 -0.55 8.40 8.26 1u8vA1 ALA 258 HA -0.08 0.17 0.70 -0.75 4.34 4.38 1u8vA1 ALA 258 HB3 -0.02 0.01 -0.17 -0.04 1.41 1.20 1u8vA1 LEU 259 H -0.07 0.62 0.28 -0.55 8.37 8.66 1u8vA1 LEU 259 HA -0.11 0.13 1.00 -0.75 4.35 4.62 1u8vA1 LEU 259 HB2 -0.10 -0.03 0.12 -0.04 1.64 1.58 1u8vA1 LEU 259 HB3 -0.07 -0.02 0.22 -0.04 1.64 1.73 1u8vA1 LEU 259 HG -0.12 0.07 -0.36 -0.04 1.64 1.19 1u8vA1 LEU 259 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.63 1u8vA1 LEU 259 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.70 1u8vA1 VAL 260 H -0.08 0.72 0.31 -0.55 8.24 8.64 1u8vA1 VAL 260 HA -0.24 0.21 0.85 -0.75 4.13 4.20 1u8vA1 VAL 260 HB -0.01 -0.05 0.18 -0.04 2.12 2.19 1u8vA1 VAL 260 HG13 -0.52 0.02 -0.20 -0.04 0.97 0.23 1u8vA1 VAL 260 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 1u8vA1 VAL 261 H -0.56 0.75 0.36 -0.55 8.24 8.24 1u8vA1 VAL 261 HA -0.18 0.13 1.00 -0.75 4.13 4.32 1u8vA1 VAL 261 HB -1.68 0.00 0.13 -0.04 2.12 0.54 1u8vA1 VAL 261 HG13 -0.24 -0.00 -0.20 -0.04 0.97 0.48 1u8vA1 VAL 261 HG23 -0.32 -0.00 -0.16 -0.04 0.95 0.43 1u8vA1 PHE 262 H 0.20 0.69 0.29 -0.55 8.34 8.96 1u8vA1 PHE 262 HA -0.09 0.22 0.83 -0.75 4.62 4.82 1u8vA1 PHE 262 HB2 -0.02 -0.08 -0.00 -0.04 3.15 3.01 1u8vA1 PHE 262 HB3 -0.02 -0.01 -0.09 -0.04 3.06 2.90 1u8vA1 PHE 262 HD2 -0.02 0.01 -0.24 -0.04 7.28 7.00 1u8vA1 PHE 262 HE2 0.06 -0.00 -0.23 -0.04 7.38 7.17 1u8vA1 PHE 262 HZ -0.06 -0.00 -0.22 -0.04 7.32 6.99 1u8vA1 ASP 263 H 0.01 0.72 0.04 -0.55 8.40 8.62 1u8vA1 ASP 263 HA 0.07 0.03 0.71 -0.75 4.63 4.68 1u8vA1 ASP 263 HB2 0.18 -0.05 0.04 -0.04 2.71 2.83 1u8vA1 ASP 263 HB3 0.16 0.15 0.25 -0.04 2.70 3.22 1u8vA1 ASN 264 H 0.07 0.29 0.07 -0.55 8.53 8.41 1u8vA1 ASN 264 HA 0.04 0.14 0.26 -0.75 4.76 4.45 1u8vA1 ASN 264 HB2 0.04 0.19 0.16 -0.04 2.88 3.24 1u8vA1 ASN 264 HB3 0.04 -0.06 0.07 -0.04 2.79 2.79 1u8vA1 ASN 264 HD21 0.03 -0.03 -0.10 -0.04 7.03 6.89 1u8vA1 ASN 264 HD22 0.04 0.08 -0.20 -0.04 7.74 7.61 1u8vA1 VAL 265 H 0.06 0.41 0.10 -0.55 8.24 8.26 1u8vA1 VAL 265 HA 0.07 0.31 0.67 -0.75 4.13 4.43 1u8vA1 VAL 265 HB 0.11 -0.09 -0.06 -0.04 2.12 2.04 1u8vA1 VAL 265 HG13 0.06 0.05 -0.24 -0.04 0.97 0.80 1u8vA1 VAL 265 HG23 0.15 0.00 -0.32 -0.04 0.95 0.74 1u8vA1 PHE 266 H 0.15 0.22 0.20 -0.55 8.34 8.36 1u8vA1 PHE 266 HA -0.09 0.32 0.92 -0.75 4.62 5.01 1u8vA1 PHE 266 HB2 -0.04 -0.00 0.01 -0.04 3.15 3.08 1u8vA1 PHE 266 HB3 -0.03 -0.02 0.14 -0.04 3.06 3.11 1u8vA1 PHE 266 HD2 -0.04 0.00 -0.22 -0.04 7.28 6.98 1u8vA1 PHE 266 HE2 -0.04 -0.08 -0.25 -0.04 7.38 6.97 1u8vA1 PHE 266 HZ -0.03 0.06 -0.46 -0.04 7.32 6.85 1u8vA1 ILE 267 H -0.70 0.70 0.33 -0.55 8.25 8.03 1u8vA1 ILE 267 HA -0.43 0.22 0.87 -0.75 4.18 4.09 1u8vA1 ILE 267 HB -0.54 -0.13 0.08 -0.04 1.89 1.25 1u8vA1 ILE 267 HG12 -0.67 0.06 -0.19 -0.04 1.49 0.65 1u8vA1 ILE 267 HG13 -1.46 -0.03 -0.19 -0.04 1.21 -0.52 1u8vA1 ILE 267 HG23 -0.33 0.06 -0.15 -0.04 0.93 0.47 1u8vA1 ILE 267 HD13 -0.44 0.03 -0.41 -0.04 0.88 0.02 1u8vA1 PRO 268 HA -0.27 0.25 0.71 -0.51 4.44 4.61 1u8vA1 PRO 268 HB2 -0.01 -0.07 0.10 -0.04 2.28 2.26 1u8vA1 PRO 268 HB3 0.11 0.07 0.14 -0.04 2.02 2.30 1u8vA1 PRO 268 HG2 -0.08 -0.03 0.08 -0.04 2.03 1.95 1u8vA1 PRO 268 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 1u8vA1 PRO 268 HD2 -0.20 0.15 0.27 -0.04 3.68 3.85 1u8vA1 PRO 268 HD3 -0.15 0.22 0.16 -0.04 3.65 3.84 1u8vA1 ASN 269 H -0.04 0.49 0.23 -0.55 8.53 8.68 1u8vA1 ASN 269 HA -0.07 0.04 0.27 -0.75 4.76 4.25 1u8vA1 ASN 269 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 1u8vA1 ASN 269 HB3 -0.00 -0.00 -0.01 -0.04 2.79 2.73 1u8vA1 ASN 269 HD21 0.02 0.38 0.08 -0.04 7.03 7.47 1u8vA1 ASN 269 HD22 0.02 -0.04 0.05 -0.04 7.74 7.72 1u8vA1 ASP 270 H -0.03 0.08 -0.35 -0.55 8.40 7.55 1u8vA1 ASP 270 HA 0.03 0.13 0.36 -0.75 4.63 4.40 1u8vA1 ASP 270 HB2 0.04 0.03 0.15 -0.04 2.71 2.90 1u8vA1 ASP 270 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 1u8vA1 ARG 271 H -0.12 0.52 -0.43 -0.55 8.46 7.88 1u8vA1 ARG 271 HA -0.19 0.18 0.83 -0.75 4.34 4.41 1u8vA1 ARG 271 HB2 -0.18 0.08 0.09 -0.04 1.90 1.85 1u8vA1 ARG 271 HB3 -0.22 0.09 0.27 -0.04 1.80 1.90 1u8vA1 ARG 271 HG2 -0.05 -0.12 -0.19 -0.04 1.67 1.27 1u8vA1 ARG 271 HG3 -0.06 0.02 0.04 -0.04 1.67 1.63 1u8vA1 ARG 271 HD2 -0.23 -0.04 0.03 -0.04 3.22 2.94 1u8vA1 ARG 271 HD3 0.00 0.11 -0.07 -0.04 3.22 3.21 1u8vA1 ILE 272 H -0.14 0.34 -0.16 -0.55 8.25 7.74 1u8vA1 ILE 272 HA -0.33 0.12 0.81 -0.75 4.18 4.02 1u8vA1 ILE 272 HB 0.01 0.12 0.13 -0.04 1.89 2.11 1u8vA1 ILE 272 HG12 -0.21 -0.01 -0.14 -0.04 1.49 1.09 1u8vA1 ILE 272 HG13 -0.17 0.12 -0.13 -0.04 1.21 0.99 1u8vA1 ILE 272 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.66 1u8vA1 ILE 272 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.58 1u8vA1 PHE 273 H -0.26 0.78 0.33 -0.55 8.34 8.64 1u8vA1 PHE 273 HA -0.01 0.16 0.92 -0.75 4.62 4.93 1u8vA1 PHE 273 HB2 -0.08 -0.00 -0.17 -0.04 3.15 2.85 1u8vA1 PHE 273 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.94 1u8vA1 PHE 273 HD2 0.07 0.06 -0.27 -0.04 7.28 7.10 1u8vA1 PHE 273 HE2 0.06 0.03 -0.39 -0.04 7.38 7.04 1u8vA1 PHE 273 HZ -0.33 0.01 -0.12 -0.04 7.32 6.84 1u8vA1 LEU 274 H -0.26 0.39 0.20 -0.55 8.37 8.16 1u8vA1 LEU 274 HA -0.76 0.04 0.49 -0.75 4.35 3.37 1u8vA1 LEU 274 HB2 -0.16 0.14 -0.16 -0.04 1.64 1.42 1u8vA1 LEU 274 HB3 -0.11 -0.06 -0.13 -0.04 1.64 1.31 1u8vA1 LEU 274 HG -0.09 0.10 -0.42 -0.04 1.64 1.19 1u8vA1 LEU 274 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.79 1u8vA1 LEU 274 HD23 0.00 0.00 -0.33 -0.04 0.89 0.52 1u8vA1 CYS 275 H -0.24 0.11 -0.01 -0.55 8.50 7.82 1u8vA1 CYS 275 HA -0.07 0.22 0.85 -0.75 4.58 4.83 1u8vA1 CYS 275 HB2 -0.04 0.01 -0.19 -0.04 2.97 2.71 1u8vA1 CYS 275 HB3 0.06 -0.02 0.14 -0.04 2.97 3.12 1u8vA1 GLN 276 H -0.03 0.76 0.19 -0.55 8.47 8.86 1u8vA1 GLN 276 HA 0.04 0.29 0.43 -0.75 4.36 4.36 1u8vA1 GLN 276 HB2 -0.00 0.19 0.13 -0.04 2.15 2.42 1u8vA1 GLN 276 HB3 0.04 -0.08 0.17 -0.04 2.02 2.11 1u8vA1 GLN 276 HG2 -0.02 0.09 -0.11 -0.04 2.40 2.32 1u8vA1 GLN 276 HG3 -0.02 -0.09 -0.31 -0.04 2.39 1.92 1u8vA1 GLN 276 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.86 1u8vA1 GLN 276 HE22 -0.03 -0.03 -0.10 -0.04 7.69 7.49 1u8vA1 GLU 277 H -0.08 0.05 -0.33 -0.55 8.60 7.70 1u8vA1 GLU 277 HA -0.21 0.19 0.85 -0.75 4.29 4.37 1u8vA1 GLU 277 HB2 -0.09 -0.05 0.16 -0.04 2.09 2.07 1u8vA1 GLU 277 HB3 -0.15 -0.01 0.10 -0.04 1.99 1.89 1u8vA1 GLU 277 HG2 -0.86 0.02 0.01 -0.04 2.34 1.47 1u8vA1 GLU 277 HG3 -0.83 0.10 -0.03 -0.04 2.34 1.54 1u8vA1 TYR 278 H 0.04 0.46 0.04 -0.55 8.29 8.29 1u8vA1 TYR 278 HA 0.04 0.02 0.12 -0.75 4.56 3.98 1u8vA1 TYR 278 HB2 0.02 0.08 -0.25 -0.04 3.06 2.87 1u8vA1 TYR 278 HB3 0.02 0.04 -0.02 -0.04 2.98 2.98 1u8vA1 TYR 278 HD2 0.02 0.19 -0.05 -0.04 7.15 7.27 1u8vA1 TYR 278 HE2 0.04 0.04 0.03 -0.04 6.85 6.92 1u8vA1 ASP 279 H -0.51 0.10 -0.35 -0.55 8.40 7.09 1u8vA1 ASP 279 HA -0.07 0.12 0.47 -0.75 4.63 4.40 1u8vA1 ASP 279 HB2 -0.31 0.04 0.15 -0.04 2.71 2.54 1u8vA1 ASP 279 HB3 -0.25 0.01 0.09 -0.04 2.70 2.50 1u8vA1 PHE 280 H 0.14 0.60 -0.28 -0.55 8.34 8.25 1u8vA1 PHE 280 HA 0.02 0.17 0.93 -0.75 4.62 4.99 1u8vA1 PHE 280 HB2 0.01 0.10 0.07 -0.04 3.15 3.29 1u8vA1 PHE 280 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 1u8vA1 PHE 280 HD2 0.10 -0.06 -0.05 -0.04 7.28 7.23 1u8vA1 PHE 280 HE2 0.09 -0.00 -0.06 -0.04 7.38 7.37 1u8vA1 PHE 280 HZ 0.01 0.08 -0.05 -0.04 7.32 7.31 1u8vA1 ALA 281 H 0.09 0.41 -0.03 -0.55 8.40 8.32 1u8vA1 ALA 281 HA 0.08 0.14 0.47 -0.75 4.34 4.27 1u8vA1 ALA 281 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1u8vA1 GLY 282 H 0.04 0.16 -0.08 -0.55 8.43 8.00 1u8vA1 GLY 282 HA2 0.04 0.08 0.30 -0.51 4.01 3.93 1u8vA1 GLY 282 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 1u8vA1 MET 283 H 0.05 0.12 -0.52 -0.55 8.47 7.58 1u8vA1 MET 283 HA 0.05 0.07 0.44 -0.75 4.52 4.33 1u8vA1 MET 283 HB2 0.06 0.02 0.08 -0.04 2.15 2.26 1u8vA1 MET 283 HB3 0.19 0.13 0.11 -0.04 2.03 2.41 1u8vA1 MET 283 HG2 0.13 0.00 -0.18 -0.04 2.63 2.54 1u8vA1 MET 283 HG3 0.09 -0.01 0.03 -0.04 2.56 2.63 1u8vA1 MET 283 HE3 0.12 0.01 0.02 -0.04 2.10 2.21 1u8vA1 MET 284 H 0.10 0.42 -0.14 -0.55 8.47 8.30 1u8vA1 MET 284 HA 0.09 0.02 0.36 -0.75 4.52 4.24 1u8vA1 MET 284 HB2 0.06 0.07 0.15 -0.04 2.15 2.39 1u8vA1 MET 284 HB3 0.04 0.12 -0.01 -0.04 2.03 2.14 1u8vA1 MET 284 HG2 0.01 -0.04 -0.04 -0.04 2.63 2.52 1u8vA1 MET 284 HG3 0.03 -0.03 -0.03 -0.04 2.56 2.49 1u8vA1 MET 284 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.93 1u8vA1 VAL 285 H 0.07 0.39 -0.30 -0.55 8.24 7.85 1u8vA1 VAL 285 HA 0.14 0.07 0.37 -0.75 4.13 3.96 1u8vA1 VAL 285 HB 0.06 -0.02 0.04 -0.04 2.12 2.17 1u8vA1 VAL 285 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1u8vA1 VAL 285 HG23 0.07 0.06 -0.31 -0.04 0.95 0.73 1u8vA1 GLU 286 H 0.06 0.56 -0.12 -0.55 8.60 8.55 1u8vA1 GLU 286 HA 0.03 0.01 0.34 -0.75 4.29 3.91 1u8vA1 GLU 286 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 1u8vA1 GLU 286 HB3 0.04 0.08 0.20 -0.04 1.99 2.27 1u8vA1 GLU 286 HG2 0.00 0.00 -0.27 -0.04 2.34 2.04 1u8vA1 GLU 286 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28 1u8vA1 ARG 287 H 0.07 0.53 -0.25 -0.55 8.46 8.26 1u8vA1 ARG 287 HA -0.08 0.04 0.48 -0.75 4.34 4.02 1u8vA1 ARG 287 HB2 0.11 0.09 0.13 -0.04 1.90 2.18 1u8vA1 ARG 287 HB3 0.05 -0.04 0.05 -0.04 1.80 1.82 1u8vA1 ARG 287 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.55 1u8vA1 ARG 287 HG3 0.05 0.18 0.08 -0.04 1.67 1.94 1u8vA1 ARG 287 HD2 0.10 0.02 -0.04 -0.04 3.22 3.26 1u8vA1 ARG 287 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.23 1u8vA1 PHE 288 H 0.24 0.55 -0.06 -0.55 8.34 8.52 1u8vA1 PHE 288 HA 0.17 0.06 0.47 -0.75 4.62 4.57 1u8vA1 PHE 288 HB2 0.05 0.01 0.09 -0.04 3.15 3.26 1u8vA1 PHE 288 HB3 0.05 0.11 0.14 -0.04 3.06 3.32 1u8vA1 PHE 288 HD2 0.03 0.06 -0.25 -0.04 7.28 7.08 1u8vA1 PHE 288 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 1u8vA1 PHE 288 HZ -0.11 -0.02 -0.02 -0.04 7.32 7.13 1u8vA1 ALA 289 H 0.13 0.63 -0.06 -0.55 8.40 8.55 1u8vA1 ALA 289 HA -0.15 -0.02 0.44 -0.75 4.34 3.85 1u8vA1 ALA 289 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1u8vA1 GLY 290 H -0.06 0.45 -0.32 -0.55 8.43 7.96 1u8vA1 GLY 290 HA2 -0.09 0.02 0.35 -0.51 4.01 3.78 1u8vA1 GLY 290 HA3 -0.15 0.08 0.30 -0.51 4.01 3.72 1u8vA1 TYR 291 H -0.09 0.53 -0.13 -0.55 8.29 8.05 1u8vA1 TYR 291 HA -0.08 -0.02 0.46 -0.75 4.56 4.16 1u8vA1 TYR 291 HB2 -0.11 0.17 0.22 -0.04 3.06 3.30 1u8vA1 TYR 291 HB3 -0.07 -0.07 0.02 -0.04 2.98 2.82 1u8vA1 TYR 291 HD2 0.01 0.02 0.04 -0.04 7.15 7.18 1u8vA1 TYR 291 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 1u8vA1 HIS 292 H -0.18 0.59 -0.16 -0.55 8.41 8.11 1u8vA1 HIS 292 HA -0.35 -0.04 0.43 -0.75 4.63 3.92 1u8vA1 HIS 292 HB2 -0.74 0.08 0.10 -0.04 3.26 2.66 1u8vA1 HIS 292 HB3 -0.40 0.11 0.06 -0.04 3.20 2.93 1u8vA1 HIS 292 HD2 -0.53 -0.07 0.06 -0.04 6.97 6.40 1u8vA1 HIS 292 HE1 0.05 -0.01 0.02 -0.04 7.75 7.75 1u8vA1 ARG 293 H -0.15 0.67 -0.14 -0.55 8.46 8.29 1u8vA1 ARG 293 HA -0.19 0.05 0.45 -0.75 4.34 3.90 1u8vA1 ARG 293 HB2 -0.07 0.04 0.10 -0.04 1.90 1.92 1u8vA1 ARG 293 HB3 -0.03 0.06 0.05 -0.04 1.80 1.84 1u8vA1 ARG 293 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 1u8vA1 ARG 293 HG3 -0.08 0.10 0.09 -0.04 1.67 1.74 1u8vA1 ARG 293 HD2 -0.04 -0.09 -0.19 -0.04 3.22 2.86 1u8vA1 ARG 293 HD3 -0.02 -0.08 -0.06 -0.04 3.22 3.02 1u8vA1 GLN 294 H -0.09 0.49 -0.17 -0.55 8.47 8.15 1u8vA1 GLN 294 HA -0.04 0.01 0.54 -0.75 4.36 4.12 1u8vA1 GLN 294 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.13 1u8vA1 GLN 294 HB3 -0.00 0.19 0.21 -0.04 2.02 2.37 1u8vA1 GLN 294 HG2 -0.03 -0.05 -0.37 -0.04 2.40 1.91 1u8vA1 GLN 294 HG3 -0.04 0.02 -0.01 -0.04 2.39 2.32 1u8vA1 GLN 294 HE21 -0.14 -0.06 0.03 -0.04 6.97 6.75 1u8vA1 GLN 294 HE22 -0.08 0.05 -0.05 -0.04 7.69 7.57 1u8vA1 SER 295 H -0.11 0.54 -0.18 -0.55 8.46 8.17 1u8vA1 SER 295 HA -0.01 -0.02 0.34 -0.75 4.49 4.04 1u8vA1 SER 295 HB2 -0.14 0.31 0.20 -0.04 3.95 4.28 1u8vA1 SER 295 HB3 -0.02 -0.15 0.01 -0.04 3.93 3.72 1u8vA1 TYR 296 H -0.23 0.45 -0.39 -0.55 8.29 7.56 1u8vA1 TYR 296 HA 0.01 -0.13 0.41 -0.75 4.56 4.10 1u8vA1 TYR 296 HB2 -0.05 0.19 0.04 -0.04 3.06 3.19 1u8vA1 TYR 296 HB3 -0.05 -0.04 0.03 -0.04 2.98 2.89 1u8vA1 TYR 296 HD2 -0.09 -0.07 -0.01 -0.04 7.15 6.94 1u8vA1 TYR 296 HE2 -0.22 0.05 -0.16 -0.04 6.85 6.47 1u8vA1 GLY 297 H 0.07 0.46 -0.25 -0.55 8.43 8.17 1u8vA1 GLY 297 HA2 0.11 0.04 0.37 -0.51 4.01 4.02 1u8vA1 GLY 297 HA3 0.06 0.02 0.32 -0.51 4.01 3.90 1u8vA1 GLY 298 H 0.11 0.37 -0.43 -0.55 8.43 7.95 1u8vA1 GLY 298 HA2 0.20 0.15 0.81 -0.51 4.01 4.65 1u8vA1 GLY 298 HA3 0.14 0.07 0.37 -0.51 4.01 4.08 1u8vA1 CYS 299 H 0.18 0.54 0.19 -0.55 8.50 8.86 1u8vA1 CYS 299 HA 0.30 0.16 0.14 -0.75 4.58 4.43 1u8vA1 CYS 299 HB2 0.14 -0.03 0.08 -0.04 2.97 3.12 1u8vA1 CYS 299 HB3 0.18 0.02 0.11 -0.04 2.97 3.24 1u8vA1 LYS 300 H 0.17 0.38 0.02 -0.55 8.42 8.44 1u8vA1 LYS 300 HA 0.20 0.03 0.37 -0.75 4.32 4.16 1u8vA1 LYS 300 HB2 0.09 0.20 0.07 -0.04 1.87 2.19 1u8vA1 LYS 300 HB3 0.06 0.00 0.07 -0.04 1.79 1.88 1u8vA1 LYS 300 HG2 0.11 -0.12 0.12 -0.04 1.46 1.53 1u8vA1 LYS 300 HG3 -0.13 0.07 0.05 -0.04 1.46 1.41 1u8vA1 LYS 300 HD2 -0.14 0.13 0.02 -0.04 1.69 1.66 1u8vA1 LYS 300 HD3 0.10 -0.09 -0.08 -0.04 1.68 1.57 1u8vA1 LYS 300 HE2 0.00 -0.13 -0.12 -0.04 2.99 2.71 1u8vA1 LYS 300 HE3 -0.40 0.04 -0.06 -0.04 2.99 2.53 1u8vA1 VAL 301 H 0.15 0.22 -0.53 -0.55 8.24 7.52 1u8vA1 VAL 301 HA 0.11 0.05 0.53 -0.75 4.13 4.06 1u8vA1 VAL 301 HB 0.13 0.16 0.01 -0.04 2.12 2.37 1u8vA1 VAL 301 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1u8vA1 VAL 301 HG23 0.17 0.03 -0.03 -0.04 0.95 1.08 1u8vA1 GLY 302 H 0.11 0.51 -0.10 -0.55 8.43 8.40 1u8vA1 GLY 302 HA2 0.00 0.04 0.41 -0.51 4.01 3.96 1u8vA1 GLY 302 HA3 0.05 0.08 0.37 -0.51 4.01 4.01 1u8vA1 VAL 303 H 0.12 0.51 -0.10 -0.55 8.24 8.23 1u8vA1 VAL 303 HA 0.03 0.10 0.51 -0.75 4.13 4.02 1u8vA1 VAL 303 HB 0.15 0.06 0.09 -0.04 2.12 2.38 1u8vA1 VAL 303 HG13 -0.17 -0.00 -0.10 -0.04 0.97 0.65 1u8vA1 VAL 303 HG23 0.14 -0.00 -0.04 -0.04 0.95 1.01 1u8vA1 GLY 304 H 0.12 0.59 -0.22 -0.55 8.43 8.37 1u8vA1 GLY 304 HA2 -0.04 -0.06 0.40 -0.51 4.01 3.79 1u8vA1 GLY 304 HA3 0.11 0.09 0.34 -0.51 4.01 4.04 1u8vA1 ASP 305 H 0.01 0.54 -0.25 -0.55 8.40 8.15 1u8vA1 ASP 305 HA -0.01 -0.03 0.49 -0.75 4.63 4.32 1u8vA1 ASP 305 HB2 -0.02 0.25 0.17 -0.04 2.71 3.06 1u8vA1 ASP 305 HB3 -0.04 -0.08 0.02 -0.04 2.70 2.56 1u8vA1 VAL 306 H -0.01 0.45 -0.19 -0.55 8.24 7.94 1u8vA1 VAL 306 HA -0.07 0.01 0.49 -0.75 4.13 3.80 1u8vA1 VAL 306 HB 0.07 0.11 0.16 -0.04 2.12 2.42 1u8vA1 VAL 306 HG13 -0.26 -0.03 -0.01 -0.04 0.97 0.64 1u8vA1 VAL 306 HG23 -0.02 0.06 0.14 -0.04 0.95 1.10 1u8vA1 VAL 307 H -0.02 0.49 -0.03 -0.55 8.24 8.14 1u8vA1 VAL 307 HA 0.18 0.00 0.45 -0.75 4.13 4.01 1u8vA1 VAL 307 HB -0.06 0.08 0.11 -0.04 2.12 2.21 1u8vA1 VAL 307 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1u8vA1 VAL 307 HG23 -0.31 0.05 -0.03 -0.04 0.95 0.63 1u8vA1 ILE 308 H -0.00 0.64 -0.16 -0.55 8.25 8.18 1u8vA1 ILE 308 HA 0.01 -0.02 0.42 -0.75 4.18 3.84 1u8vA1 ILE 308 HB -0.01 0.17 0.17 -0.04 1.89 2.19 1u8vA1 ILE 308 HG12 0.01 -0.10 -0.07 -0.04 1.49 1.30 1u8vA1 ILE 308 HG13 0.02 0.05 0.02 -0.04 1.21 1.26 1u8vA1 ILE 308 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1u8vA1 ILE 308 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 1u8vA1 GLY 309 H -0.03 0.57 -0.12 -0.55 8.43 8.30 1u8vA1 GLY 309 HA2 -0.05 -0.03 0.45 -0.51 4.01 3.87 1u8vA1 GLY 309 HA3 -0.07 0.09 0.34 -0.51 4.01 3.85 1u8vA1 ALA 310 H -0.03 0.69 -0.11 -0.55 8.40 8.40 1u8vA1 ALA 310 HA -0.09 -0.02 0.54 -0.75 4.34 4.01 1u8vA1 ALA 310 HB3 0.05 0.02 0.10 -0.04 1.41 1.55 1u8vA1 ALA 311 H 0.02 0.73 0.00 -0.55 8.40 8.60 1u8vA1 ALA 311 HA 0.00 0.02 0.57 -0.75 4.34 4.18 1u8vA1 ALA 311 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1u8vA1 ALA 312 H -0.04 0.63 -0.14 -0.55 8.40 8.31 1u8vA1 ALA 312 HA -0.05 -0.02 0.47 -0.75 4.34 3.99 1u8vA1 ALA 312 HB3 -0.05 0.03 0.12 -0.04 1.41 1.48 1u8vA1 LEU 313 H -0.12 0.57 -0.13 -0.55 8.37 8.15 1u8vA1 LEU 313 HA -0.27 -0.03 0.42 -0.75 4.35 3.72 1u8vA1 LEU 313 HB2 -0.20 0.10 0.15 -0.04 1.64 1.64 1u8vA1 LEU 313 HB3 -0.24 0.09 0.18 -0.04 1.64 1.64 1u8vA1 LEU 313 HG -1.13 -0.04 -0.11 -0.04 1.64 0.32 1u8vA1 LEU 313 HD13 -0.33 -0.02 0.04 -0.04 0.93 0.58 1u8vA1 LEU 313 HD23 -0.17 -0.00 -0.01 -0.04 0.89 0.67 1u8vA1 ALA 314 H -0.11 0.72 -0.09 -0.55 8.40 8.38 1u8vA1 ALA 314 HA -0.04 -0.04 0.45 -0.75 4.34 3.95 1u8vA1 ALA 314 HB3 0.01 0.04 0.07 -0.04 1.41 1.50 1u8vA1 ALA 315 H -0.05 0.55 -0.28 -0.55 8.40 8.07 1u8vA1 ALA 315 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1u8vA1 ALA 315 HB3 -0.03 0.03 0.02 -0.04 1.41 1.38 1u8vA1 ASP 316 H -0.07 0.52 -0.08 -0.55 8.40 8.22 1u8vA1 ASP 316 HA 0.02 -0.10 0.51 -0.75 4.63 4.30 1u8vA1 ASP 316 HB2 -0.13 0.19 0.21 -0.04 2.71 2.93 1u8vA1 ASP 316 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 1u8vA1 TYR 317 H 0.01 0.69 -0.08 -0.55 8.29 8.36 1u8vA1 TYR 317 HA 0.02 -0.03 0.38 -0.75 4.56 4.17 1u8vA1 TYR 317 HB2 0.02 0.13 0.18 -0.04 3.06 3.35 1u8vA1 TYR 317 HB3 0.02 -0.06 -0.00 -0.04 2.98 2.90 1u8vA1 TYR 317 HD2 0.01 -0.03 -0.14 -0.04 7.15 6.95 1u8vA1 TYR 317 HE2 -0.01 0.06 -0.13 -0.04 6.85 6.74 1u8vA1 ASN 318 H 0.12 0.70 -0.05 -0.55 8.53 8.76 1u8vA1 ASN 318 HA 0.10 0.03 0.58 -0.75 4.76 4.72 1u8vA1 ASN 318 HB2 0.06 -0.03 0.16 -0.04 2.88 3.03 1u8vA1 ASN 318 HB3 0.07 -0.07 0.05 -0.04 2.79 2.80 1u8vA1 ASN 318 HD21 0.06 0.26 0.09 -0.04 7.03 7.40 1u8vA1 ASN 318 HD22 0.05 -0.04 0.00 -0.04 7.74 7.71 1u8vA1 GLY 319 H 0.07 0.36 -0.29 -0.55 8.43 8.02 1u8vA1 GLY 319 HA2 0.05 0.02 0.37 -0.51 4.01 3.93 1u8vA1 GLY 319 HA3 0.05 0.17 0.86 -0.51 4.01 4.58 1u8vA1 ALA 320 H 0.03 0.48 0.15 -0.55 8.40 8.51 1u8vA1 ALA 320 HA 0.02 0.18 0.79 -0.75 4.34 4.58 1u8vA1 ALA 320 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1u8vA1 GLN 321 H 0.01 0.20 -0.22 -0.55 8.47 7.92 1u8vA1 GLN 321 HA -0.04 0.07 0.20 -0.75 4.36 3.84 1u8vA1 GLN 321 HB2 -0.02 0.04 0.01 -0.04 2.15 2.14 1u8vA1 GLN 321 HB3 -0.01 0.02 -0.20 -0.04 2.02 1.78 1u8vA1 GLN 321 HG2 -0.00 0.03 -0.33 -0.04 2.40 2.06 1u8vA1 GLN 321 HG3 -0.00 0.02 -0.07 -0.04 2.39 2.30 1u8vA1 GLN 321 HE21 0.02 0.05 -0.00 -0.04 6.97 6.99 1u8vA1 GLN 321 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1u8vA1 LYS 322 H -0.01 0.11 -0.32 -0.55 8.42 7.65 1u8vA1 LYS 322 HA -0.01 0.19 0.74 -0.75 4.32 4.48 1u8vA1 LYS 322 HB2 0.00 0.02 -0.01 -0.04 1.87 1.84 1u8vA1 LYS 322 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 1u8vA1 LYS 322 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.40 1u8vA1 LYS 322 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.32 1u8vA1 LYS 322 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1u8vA1 LYS 322 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1u8vA1 LYS 322 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1u8vA1 LYS 322 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1u8vA1 ALA 323 H -0.04 0.45 -0.18 -0.55 8.40 8.09 1u8vA1 ALA 323 HA 0.01 0.04 0.40 -0.75 4.34 4.03 1u8vA1 ALA 323 HB3 -0.05 0.01 0.14 -0.04 1.41 1.46 1u8vA1 SER 324 H 0.03 0.16 0.22 -0.55 8.46 8.31 1u8vA1 SER 324 HA -0.01 0.14 0.44 -0.75 4.49 4.30 1u8vA1 SER 324 HB2 0.05 -0.04 0.16 -0.04 3.95 4.08 1u8vA1 SER 324 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 1u8vA1 HIS 325 H 0.14 0.11 -0.10 -0.55 8.41 8.01 1u8vA1 HIS 325 HA 0.00 0.09 0.38 -0.75 4.63 4.34 1u8vA1 HIS 325 HB2 0.00 0.04 0.06 -0.04 3.26 3.33 1u8vA1 HIS 325 HB3 0.00 0.00 0.08 -0.04 3.20 3.25 1u8vA1 HIS 325 HD2 0.01 -0.06 0.03 -0.04 6.97 6.90 1u8vA1 HIS 325 HE1 0.01 0.09 -0.08 -0.04 7.75 7.73 1u8vA1 VAL 326 H -0.65 0.13 -0.31 -0.55 8.24 6.86 1u8vA1 VAL 326 HA -0.21 0.06 0.48 -0.75 4.13 3.71 1u8vA1 VAL 326 HB -0.23 0.15 0.08 -0.04 2.12 2.08 1u8vA1 VAL 326 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.69 1u8vA1 VAL 326 HG23 -0.42 -0.00 0.01 -0.04 0.95 0.50 1u8vA1 LYS 327 H -0.10 0.48 -0.10 -0.55 8.42 8.15 1u8vA1 LYS 327 HA -0.04 0.03 0.48 -0.75 4.32 4.03 1u8vA1 LYS 327 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 1u8vA1 LYS 327 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 1u8vA1 LYS 327 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1u8vA1 LYS 327 HG3 -0.05 0.12 -0.01 -0.04 1.46 1.48 1u8vA1 LYS 327 HD2 -0.02 0.02 -0.19 -0.04 1.69 1.45 1u8vA1 LYS 327 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.53 1u8vA1 LYS 327 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 1u8vA1 LYS 327 HE3 -0.02 0.20 0.06 -0.04 2.99 3.19 1u8vA1 ASP 328 H -0.02 0.51 -0.22 -0.55 8.40 8.12 1u8vA1 ASP 328 HA -0.01 0.01 0.40 -0.75 4.63 4.28 1u8vA1 ASP 328 HB2 0.01 0.07 0.11 -0.04 2.71 2.85 1u8vA1 ASP 328 HB3 0.03 0.06 0.11 -0.04 2.70 2.86 1u8vA1 LYS 329 H -0.00 0.57 -0.09 -0.55 8.42 8.34 1u8vA1 LYS 329 HA 0.02 -0.02 0.54 -0.75 4.32 4.11 1u8vA1 LYS 329 HB2 0.01 0.11 0.17 -0.04 1.87 2.12 1u8vA1 LYS 329 HB3 0.03 -0.03 0.05 -0.04 1.79 1.79 1u8vA1 LYS 329 HG2 0.05 -0.06 0.05 -0.04 1.46 1.46 1u8vA1 LYS 329 HG3 0.06 0.04 0.10 -0.04 1.46 1.62 1u8vA1 LYS 329 HD2 0.15 0.01 -0.09 -0.04 1.69 1.71 1u8vA1 LYS 329 HD3 0.10 -0.00 0.00 -0.04 1.68 1.74 1u8vA1 LYS 329 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.00 1u8vA1 LYS 329 HE3 0.22 -0.02 -0.03 -0.04 2.99 3.12 1u8vA1 LEU 330 H -0.02 0.56 -0.17 -0.55 8.37 8.20 1u8vA1 LEU 330 HA -0.00 0.01 0.50 -0.75 4.35 4.10 1u8vA1 LEU 330 HB2 -0.02 0.15 0.16 -0.04 1.64 1.89 1u8vA1 LEU 330 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 1u8vA1 LEU 330 HG -0.03 0.09 0.02 -0.04 1.64 1.69 1u8vA1 LEU 330 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1u8vA1 LEU 330 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1u8vA1 ILE 331 H -0.00 0.47 -0.17 -0.55 8.25 8.00 1u8vA1 ILE 331 HA 0.01 0.01 0.56 -0.75 4.18 4.01 1u8vA1 ILE 331 HB -0.00 0.14 0.20 -0.04 1.89 2.18 1u8vA1 ILE 331 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 1u8vA1 ILE 331 HG13 -0.01 0.09 0.06 -0.04 1.21 1.31 1u8vA1 ILE 331 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1u8vA1 ILE 331 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1u8vA1 GLU 332 H 0.01 0.59 -0.05 -0.55 8.60 8.60 1u8vA1 GLU 332 HA 0.04 -0.02 0.46 -0.75 4.29 4.02 1u8vA1 GLU 332 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 1u8vA1 GLU 332 HB3 0.01 0.11 0.16 -0.04 1.99 2.23 1u8vA1 GLU 332 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1u8vA1 GLU 332 HG3 -0.01 -0.04 -0.13 -0.04 2.34 2.12 1u8vA1 MET 333 H 0.01 0.64 -0.11 -0.55 8.47 8.46 1u8vA1 MET 333 HA 0.01 -0.02 0.46 -0.75 4.52 4.21 1u8vA1 MET 333 HB2 0.02 0.10 0.12 -0.04 2.15 2.35 1u8vA1 MET 333 HB3 0.03 -0.06 0.05 -0.04 2.03 2.01 1u8vA1 MET 333 HG2 0.03 -0.04 0.09 -0.04 2.63 2.67 1u8vA1 MET 333 HG3 0.02 0.16 0.10 -0.04 2.56 2.79 1u8vA1 MET 333 HE3 0.03 0.03 -0.07 -0.04 2.10 2.05 1u8vA1 THR 334 H 0.02 0.53 -0.20 -0.55 8.28 8.08 1u8vA1 THR 334 HA 0.01 0.01 0.48 -0.75 4.39 4.14 1u8vA1 THR 334 HB 0.03 0.11 0.21 -0.04 4.32 4.63 1u8vA1 THR 334 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 1u8vA1 HIS 335 H 0.10 0.71 -0.06 -0.55 8.41 8.61 1u8vA1 HIS 335 HA -0.01 -0.01 0.37 -0.75 4.63 4.23 1u8vA1 HIS 335 HB2 -0.02 -0.00 0.09 -0.04 3.26 3.28 1u8vA1 HIS 335 HB3 -0.05 0.09 0.19 -0.04 3.20 3.38 1u8vA1 HIS 335 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 1u8vA1 HIS 335 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.59 1u8vA1 LEU 336 H -0.08 0.65 -0.02 -0.55 8.37 8.37 1u8vA1 LEU 336 HA -0.49 -0.01 0.47 -0.75 4.35 3.57 1u8vA1 LEU 336 HB2 -0.13 0.11 0.14 -0.04 1.64 1.73 1u8vA1 LEU 336 HB3 -0.39 -0.06 0.03 -0.04 1.64 1.17 1u8vA1 LEU 336 HG -0.16 0.12 0.09 -0.04 1.64 1.65 1u8vA1 LEU 336 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.67 1u8vA1 LEU 336 HD23 -0.97 -0.02 0.01 -0.04 0.89 -0.14 1u8vA1 ASN 337 H -0.02 0.53 -0.21 -0.55 8.53 8.29 1u8vA1 ASN 337 HA 0.10 -0.02 0.42 -0.75 4.76 4.50 1u8vA1 ASN 337 HB2 0.05 0.13 0.15 -0.04 2.88 3.17 1u8vA1 ASN 337 HB3 0.02 0.10 0.14 -0.04 2.79 3.01 1u8vA1 ASN 337 HD21 0.03 0.26 0.05 -0.04 7.03 7.33 1u8vA1 ASN 337 HD22 0.01 0.01 -0.08 -0.04 7.74 7.63 1u8vA1 GLU 338 H -0.01 0.68 -0.05 -0.55 8.60 8.68 1u8vA1 GLU 338 HA 0.09 0.02 0.49 -0.75 4.29 4.14 1u8vA1 GLU 338 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 1u8vA1 GLU 338 HB3 0.08 -0.09 0.06 -0.04 1.99 2.00 1u8vA1 GLU 338 HG2 0.01 0.22 0.09 -0.04 2.34 2.61 1u8vA1 GLU 338 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1u8vA1 THR 339 H -0.09 0.51 -0.24 -0.55 8.28 7.91 1u8vA1 THR 339 HA 0.02 -0.01 0.57 -0.75 4.39 4.22 1u8vA1 THR 339 HB 0.07 0.18 0.19 -0.04 4.32 4.72 1u8vA1 THR 339 HG23 0.16 -0.03 -0.05 -0.04 1.22 1.26 1u8vA1 LEU 340 H 0.15 0.49 -0.11 -0.55 8.37 8.36 1u8vA1 LEU 340 HA 0.07 0.00 0.47 -0.75 4.35 4.14 1u8vA1 LEU 340 HB2 0.13 0.16 0.14 -0.04 1.64 2.04 1u8vA1 LEU 340 HB3 0.09 -0.06 0.00 -0.04 1.64 1.64 1u8vA1 LEU 340 HG 0.27 0.22 0.12 -0.04 1.64 2.21 1u8vA1 LEU 340 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 1u8vA1 LEU 340 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1u8vA1 TYR 341 H 0.21 0.40 -0.07 -0.55 8.29 8.28 1u8vA1 TYR 341 HA 0.03 0.21 0.57 -0.75 4.56 4.62 1u8vA1 TYR 341 HB2 0.03 0.03 0.18 -0.04 3.06 3.26 1u8vA1 TYR 341 HB3 0.02 0.13 0.18 -0.04 2.98 3.27 1u8vA1 TYR 341 HD2 0.02 0.13 0.06 -0.04 7.15 7.31 1u8vA1 TYR 341 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1u8vA1 CYS 342 H 0.09 0.56 -0.20 -0.55 8.50 8.41 1u8vA1 CYS 342 HA -0.10 -0.04 0.42 -0.75 4.58 4.10 1u8vA1 CYS 342 HB2 0.03 0.22 0.22 -0.04 2.97 3.40 1u8vA1 CYS 342 HB3 0.00 -0.08 0.00 -0.04 2.97 2.85 1u8vA1 CYS 343 H 0.01 0.54 -0.10 -0.55 8.50 8.40 1u8vA1 CYS 343 HA -0.03 -0.03 0.56 -0.75 4.58 4.33 1u8vA1 CYS 343 HB2 -0.00 0.14 0.19 -0.04 2.97 3.26 1u8vA1 CYS 343 HB3 -0.02 -0.06 0.06 -0.04 2.97 2.91 1u8vA1 GLY 344 H -0.03 0.57 -0.04 -0.55 8.43 8.38 1u8vA1 GLY 344 HA2 -0.04 -0.00 0.49 -0.51 4.01 3.95 1u8vA1 GLY 344 HA3 -0.05 0.07 0.33 -0.51 4.01 3.85 1u8vA1 ILE 345 H -0.25 0.70 -0.03 -0.55 8.25 8.13 1u8vA1 ILE 345 HA -0.16 0.01 0.54 -0.75 4.18 3.82 1u8vA1 ILE 345 HB -0.29 0.10 0.15 -0.04 1.89 1.82 1u8vA1 ILE 345 HG12 -0.85 0.16 0.06 -0.04 1.49 0.82 1u8vA1 ILE 345 HG13 -0.89 -0.03 -0.02 -0.04 1.21 0.24 1u8vA1 ILE 345 HG23 -0.13 -0.03 -0.13 -0.04 0.93 0.60 1u8vA1 ILE 345 HD13 -0.22 -0.02 -0.01 -0.04 0.88 0.59 1u8vA1 ALA 346 H -0.09 0.70 -0.09 -0.55 8.40 8.36 1u8vA1 ALA 346 HA -0.04 -0.01 0.46 -0.75 4.34 3.99 1u8vA1 ALA 346 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 1u8vA1 CYS 347 H -0.05 0.64 -0.18 -0.55 8.50 8.36 1u8vA1 CYS 347 HA -0.02 -0.02 0.34 -0.75 4.58 4.13 1u8vA1 CYS 347 HB2 -0.04 -0.01 0.08 -0.04 2.97 2.96 1u8vA1 CYS 347 HB3 -0.03 0.04 -0.16 -0.04 2.97 2.78 1u8vA1 SER 348 H -0.06 0.34 -0.49 -0.55 8.46 7.71 1u8vA1 SER 348 HA -0.06 -0.01 0.58 -0.75 4.49 4.25 1u8vA1 SER 348 HB2 -0.08 0.18 0.11 -0.04 3.95 4.12 1u8vA1 SER 348 HB3 -0.08 -0.18 -0.24 -0.04 3.93 3.40 1u8vA1 ALA 349 H -0.04 0.65 0.08 -0.55 8.40 8.54 1u8vA1 ALA 349 HA -0.02 -0.04 0.41 -0.75 4.34 3.93 1u8vA1 ALA 349 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1u8vA1 GLU 350 H 0.00 0.45 -0.26 -0.55 8.60 8.24 1u8vA1 GLU 350 HA 0.05 0.16 0.79 -0.75 4.29 4.53 1u8vA1 GLU 350 HB2 0.03 -0.02 0.11 -0.04 2.09 2.16 1u8vA1 GLU 350 HB3 0.05 -0.06 0.20 -0.04 1.99 2.14 1u8vA1 GLU 350 HG2 0.00 0.10 0.04 -0.04 2.34 2.44 1u8vA1 GLU 350 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 1u8vA1 GLY 351 H 0.03 0.35 -0.45 -0.55 8.43 7.82 1u8vA1 GLY 351 HA2 -0.05 -0.01 0.49 -0.51 4.01 3.93 1u8vA1 GLY 351 HA3 -0.03 0.02 0.36 -0.51 4.01 3.85 1u8vA1 TYR 352 H -0.43 0.45 0.29 -0.55 8.29 8.05 1u8vA1 TYR 352 HA -0.14 0.08 0.62 -0.75 4.56 4.37 1u8vA1 TYR 352 HB2 -0.12 0.06 0.02 -0.04 3.06 2.99 1u8vA1 TYR 352 HB3 -0.04 0.12 -0.22 -0.04 2.98 2.79 1u8vA1 TYR 352 HD2 -0.07 0.22 -0.30 -0.04 7.15 6.97 1u8vA1 TYR 352 HE2 -0.05 -0.10 -0.09 -0.04 6.85 6.57 1u8vA1 PRO 353 HA -0.59 0.15 0.47 -0.51 4.44 3.96 1u8vA1 PRO 353 HB2 -0.15 0.13 -0.08 -0.04 2.28 2.14 1u8vA1 PRO 353 HB3 -0.48 0.06 -0.02 -0.04 2.02 1.54 1u8vA1 PRO 353 HG2 -0.09 0.02 0.05 -0.04 2.03 1.97 1u8vA1 PRO 353 HG3 -0.10 0.03 0.05 -0.04 2.03 1.96 1u8vA1 PRO 353 HD2 -0.04 0.10 0.19 -0.04 3.68 3.89 1u8vA1 PRO 353 HD3 -0.33 0.09 0.16 -0.04 3.65 3.54 1u8vA1 THR 354 H -0.06 0.69 0.17 -0.55 8.28 8.53 1u8vA1 THR 354 HA 0.07 0.16 0.68 -0.75 4.39 4.55 1u8vA1 THR 354 HB 0.06 -0.09 0.15 -0.04 4.32 4.40 1u8vA1 THR 354 HG23 0.05 0.06 -0.03 -0.04 1.22 1.26 1u8vA1 ALA 355 H 0.02 0.14 0.13 -0.55 8.40 8.15 1u8vA1 ALA 355 HA -0.04 0.15 0.41 -0.75 4.34 4.10 1u8vA1 ALA 355 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1u8vA1 ALA 356 H -0.19 0.00 -0.20 -0.55 8.40 7.47 1u8vA1 ALA 356 HA -1.44 0.10 0.40 -0.75 4.34 2.65 1u8vA1 ALA 356 HB3 -0.22 -0.00 0.04 -0.04 1.41 1.19 1u8vA1 GLY 357 H -0.05 0.27 -0.55 -0.55 8.43 7.56 1u8vA1 GLY 357 HA2 0.02 0.05 0.26 -0.51 4.01 3.83 1u8vA1 GLY 357 HA3 0.09 0.23 0.94 -0.51 4.01 4.76 1u8vA1 ASN 358 H 0.24 -0.00 -0.21 -0.55 8.53 8.01 1u8vA1 ASN 358 HA 0.16 0.29 0.54 -0.75 4.76 5.01 1u8vA1 ASN 358 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 1u8vA1 ASN 358 HB3 -0.11 -0.02 -0.02 -0.04 2.79 2.59 1u8vA1 ASN 358 HD21 0.24 0.21 0.06 -0.04 7.03 7.51 1u8vA1 ASN 358 HD22 0.03 -0.07 0.05 -0.04 7.74 7.70 1u8vA1 TYR 359 H 0.37 0.47 0.13 -0.55 8.29 8.71 1u8vA1 TYR 359 HA -0.00 0.24 0.62 -0.75 4.56 4.67 1u8vA1 TYR 359 HB2 0.06 -0.13 -0.21 -0.04 3.06 2.74 1u8vA1 TYR 359 HB3 -0.03 0.02 -0.26 -0.04 2.98 2.67 1u8vA1 TYR 359 HD2 0.00 0.07 -0.33 -0.04 7.15 6.84 1u8vA1 TYR 359 HE2 0.03 0.10 -0.10 -0.04 6.85 6.84 1u8vA1 GLN 360 H -0.28 0.59 0.32 -0.55 8.47 8.56 1u8vA1 GLN 360 HA 0.01 0.10 0.81 -0.75 4.36 4.53 1u8vA1 GLN 360 HB2 -0.10 -0.02 -0.13 -0.04 2.15 1.86 1u8vA1 GLN 360 HB3 -0.53 0.07 0.02 -0.04 2.02 1.55 1u8vA1 GLN 360 HG2 -0.39 0.27 -0.11 -0.04 2.40 2.12 1u8vA1 GLN 360 HG3 -0.54 -0.08 0.07 -0.04 2.39 1.80 1u8vA1 GLN 360 HE21 0.06 -0.06 -0.03 -0.04 6.97 6.90 1u8vA1 GLN 360 HE22 0.06 0.07 -0.02 -0.04 7.69 7.76 1u8vA1 ILE 361 H -0.35 0.08 0.09 -0.55 8.25 7.53 1u8vA1 ILE 361 HA -0.14 0.18 0.54 -0.75 4.18 4.00 1u8vA1 ILE 361 HB -0.08 0.09 -0.03 -0.04 1.89 1.83 1u8vA1 ILE 361 HG12 -0.14 -0.06 -0.55 -0.04 1.49 0.70 1u8vA1 ILE 361 HG13 -0.12 0.08 -0.16 -0.04 1.21 0.96 1u8vA1 ILE 361 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1u8vA1 ILE 361 HD13 -0.41 -0.06 -0.12 -0.04 0.88 0.25 1u8vA1 ASP 362 H -0.02 0.50 0.12 -0.55 8.40 8.44 1u8vA1 ASP 362 HA 0.19 0.09 0.65 -0.75 4.63 4.81 1u8vA1 ASP 362 HB2 0.07 0.27 0.06 -0.04 2.71 3.08 1u8vA1 ASP 362 HB3 0.02 -0.08 0.20 -0.04 2.70 2.79 1u8vA1 LEU 363 H 0.08 0.24 0.16 -0.55 8.37 8.30 1u8vA1 LEU 363 HA -0.04 0.10 0.30 -0.75 4.35 3.96 1u8vA1 LEU 363 HB2 0.02 -0.01 0.10 -0.04 1.64 1.70 1u8vA1 LEU 363 HB3 -0.01 0.02 0.01 -0.04 1.64 1.61 1u8vA1 LEU 363 HG 0.03 0.12 0.07 -0.04 1.64 1.82 1u8vA1 LEU 363 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1u8vA1 LEU 363 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.74 1u8vA1 LEU 364 H 0.01 0.13 -0.11 -0.55 8.37 7.84 1u8vA1 LEU 364 HA -0.01 0.11 0.45 -0.75 4.35 4.15 1u8vA1 LEU 364 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 1u8vA1 LEU 364 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.65 1u8vA1 LEU 364 HG -0.01 -0.02 -0.30 -0.04 1.64 1.27 1u8vA1 LEU 364 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1u8vA1 LEU 364 HD23 -0.01 0.05 -0.07 -0.04 0.89 0.82 1u8vA1 LEU 365 H -0.00 0.09 -0.24 -0.55 8.37 7.67 1u8vA1 LEU 365 HA -0.02 0.07 0.40 -0.75 4.35 4.05 1u8vA1 LEU 365 HB2 -0.01 0.06 0.06 -0.04 1.64 1.70 1u8vA1 LEU 365 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 1u8vA1 LEU 365 HG 0.00 -0.08 0.00 -0.04 1.64 1.52 1u8vA1 LEU 365 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 1u8vA1 LEU 365 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1u8vA1 ALA 366 H -0.03 0.50 -0.20 -0.55 8.40 8.12 1u8vA1 ALA 366 HA -0.04 0.07 0.46 -0.75 4.34 4.08 1u8vA1 ALA 366 HB3 -0.06 0.01 0.02 -0.04 1.41 1.35 1u8vA1 ASN 367 H -0.03 0.40 -0.31 -0.55 8.53 8.04 1u8vA1 ASN 367 HA -0.03 0.06 0.47 -0.75 4.76 4.51 1u8vA1 ASN 367 HB2 -0.02 0.09 0.17 -0.04 2.88 3.08 1u8vA1 ASN 367 HB3 -0.02 -0.06 0.00 -0.04 2.79 2.67 1u8vA1 ASN 367 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 1u8vA1 ASN 367 HD22 -0.01 -0.05 -0.12 -0.04 7.74 7.52 1u8vA1 VAL 368 H -0.03 0.51 -0.11 -0.55 8.24 8.07 1u8vA1 VAL 368 HA -0.05 -0.00 0.46 -0.75 4.13 3.79 1u8vA1 VAL 368 HB -0.02 0.10 0.15 -0.04 2.12 2.30 1u8vA1 VAL 368 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 1u8vA1 VAL 368 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.90 1u8vA1 CYS 369 H -0.03 0.55 -0.19 -0.55 8.50 8.29 1u8vA1 CYS 369 HA -0.04 -0.02 0.45 -0.75 4.58 4.21 1u8vA1 CYS 369 HB2 -0.02 0.03 0.00 -0.04 2.97 2.94 1u8vA1 CYS 369 HB3 -0.01 0.19 0.11 -0.04 2.97 3.22 1u8vA1 LYS 370 H -0.02 0.55 -0.13 -0.55 8.42 8.27 1u8vA1 LYS 370 HA 0.02 0.00 0.36 -0.75 4.32 3.94 1u8vA1 LYS 370 HB2 0.06 -0.05 0.14 -0.04 1.87 1.98 1u8vA1 LYS 370 HB3 -0.01 0.04 0.19 -0.04 1.79 1.97 1u8vA1 LYS 370 HG2 0.01 0.03 -0.03 -0.04 1.46 1.42 1u8vA1 LYS 370 HG3 -0.04 -0.05 -0.30 -0.04 1.46 1.03 1u8vA1 LYS 370 HD2 -0.04 -0.14 0.05 -0.04 1.69 1.52 1u8vA1 LYS 370 HD3 0.16 0.00 -0.04 -0.04 1.68 1.76 1u8vA1 LYS 370 HE2 -0.03 0.20 -0.17 -0.04 2.99 2.95 1u8vA1 LYS 370 HE3 -0.08 -0.20 -0.12 -0.04 2.99 2.54 1u8vA1 GLN 371 H -0.07 0.56 -0.15 -0.55 8.47 8.27 1u8vA1 GLN 371 HA -0.10 0.02 0.43 -0.75 4.36 3.96 1u8vA1 GLN 371 HB2 -0.06 0.03 0.11 -0.04 2.15 2.19 1u8vA1 GLN 371 HB3 -0.09 0.06 0.14 -0.04 2.02 2.10 1u8vA1 GLN 371 HG2 -0.07 -0.04 -0.03 -0.04 2.40 2.22 1u8vA1 GLN 371 HG3 -0.11 -0.01 -0.06 -0.04 2.39 2.18 1u8vA1 GLN 371 HE21 -0.06 0.06 0.14 -0.04 6.97 7.08 1u8vA1 GLN 371 HE22 -0.06 0.06 0.07 -0.04 7.69 7.72 1u8vA1 ASN 372 H -0.17 0.52 -0.19 -0.55 8.53 8.14 1u8vA1 ASN 372 HA -0.57 -0.03 0.60 -0.75 4.76 4.01 1u8vA1 ASN 372 HB2 -0.23 0.23 0.20 -0.04 2.88 3.03 1u8vA1 ASN 372 HB3 -0.67 -0.10 0.03 -0.04 2.79 2.01 1u8vA1 ASN 372 HD21 -0.05 -0.08 -0.03 -0.04 7.03 6.83 1u8vA1 ASN 372 HD22 -0.09 0.04 -0.03 -0.04 7.74 7.62 1u8vA1 ILE 373 H -0.16 0.47 -0.12 -0.55 8.25 7.89 1u8vA1 ILE 373 HA -0.15 -0.09 0.49 -0.75 4.18 3.69 1u8vA1 ILE 373 HB -0.12 0.25 0.23 -0.04 1.89 2.21 1u8vA1 ILE 373 HG12 -0.05 0.15 -0.00 -0.04 1.49 1.55 1u8vA1 ILE 373 HG13 0.05 -0.06 -0.11 -0.04 1.21 1.05 1u8vA1 ILE 373 HG23 -0.35 0.02 -0.01 -0.04 0.93 0.55 1u8vA1 ILE 373 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1u8vA1 THR 374 H -0.16 0.38 -0.28 -0.55 8.28 7.67 1u8vA1 THR 374 HA -0.09 0.15 0.30 -0.75 4.39 3.99 1u8vA1 THR 374 HB -0.15 -0.13 0.22 -0.04 4.32 4.21 1u8vA1 THR 374 HG23 -0.13 0.09 0.13 -0.04 1.22 1.27 1u8vA1 ARG 375 H -0.18 0.39 -0.45 -0.55 8.46 7.66 1u8vA1 ARG 375 HA -0.03 0.12 0.92 -0.75 4.34 4.60 1u8vA1 ARG 375 HB2 -0.29 0.09 0.20 -0.04 1.90 1.86 1u8vA1 ARG 375 HB3 0.09 -0.10 0.02 -0.04 1.80 1.77 1u8vA1 ARG 375 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.47 1u8vA1 ARG 375 HG3 -0.13 0.05 -0.21 -0.04 1.67 1.35 1u8vA1 ARG 375 HD2 -0.18 0.07 -0.02 -0.04 3.22 3.05 1u8vA1 ARG 375 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.09 1u8vA1 PHE 376 H -0.09 0.62 0.24 -0.55 8.34 8.56 1u8vA1 PHE 376 HA 0.02 -0.03 0.21 -0.75 4.62 4.06 1u8vA1 PHE 376 HB2 -0.02 0.12 0.10 -0.04 3.15 3.31 1u8vA1 PHE 376 HB3 0.00 -0.09 -0.02 -0.04 3.06 2.91 1u8vA1 PHE 376 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.19 1u8vA1 PHE 376 HE2 -0.02 -0.02 0.00 -0.04 7.38 7.30 1u8vA1 PHE 376 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1u8vA1 PRO 377 HA -0.07 -0.02 0.51 -0.51 4.44 4.35 1u8vA1 PRO 377 HB2 -0.55 0.11 0.07 -0.04 2.28 1.87 1u8vA1 PRO 377 HB3 -1.45 0.03 0.13 -0.04 2.02 0.69 1u8vA1 PRO 377 HG2 -0.32 0.20 0.16 -0.04 2.03 2.03 1u8vA1 PRO 377 HG3 -0.24 -0.06 0.10 -0.04 2.03 1.79 1u8vA1 PRO 377 HD2 -0.05 0.30 -0.09 -0.04 3.68 3.81 1u8vA1 PRO 377 HD3 -0.00 0.02 0.19 -0.04 3.65 3.81 1u8vA1 TYR 378 H 0.17 0.32 -0.38 -0.55 8.29 7.85 1u8vA1 TYR 378 HA -0.02 0.04 0.42 -0.75 4.56 4.24 1u8vA1 TYR 378 HB2 -0.02 0.23 0.13 -0.04 3.06 3.36 1u8vA1 TYR 378 HB3 -0.01 -0.07 0.02 -0.04 2.98 2.87 1u8vA1 TYR 378 HD2 -0.07 0.01 -0.04 -0.04 7.15 7.01 1u8vA1 TYR 378 HE2 -0.10 0.01 -0.00 -0.04 6.85 6.71 1u8vA1 GLU 379 H 0.16 0.36 -0.10 -0.55 8.60 8.48 1u8vA1 GLU 379 HA 0.09 0.03 0.63 -0.75 4.29 4.29 1u8vA1 GLU 379 HB2 0.09 0.02 0.09 -0.04 2.09 2.25 1u8vA1 GLU 379 HB3 0.07 0.09 0.12 -0.04 1.99 2.23 1u8vA1 GLU 379 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.26 1u8vA1 GLU 379 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.13 1u8vA1 ILE 380 H 0.10 0.68 0.02 -0.55 8.25 8.50 1u8vA1 ILE 380 HA 0.06 -0.01 0.53 -0.75 4.18 4.01 1u8vA1 ILE 380 HB 0.20 0.11 0.19 -0.04 1.89 2.35 1u8vA1 ILE 380 HG12 0.06 -0.03 0.10 -0.04 1.49 1.58 1u8vA1 ILE 380 HG13 0.07 0.06 0.05 -0.04 1.21 1.35 1u8vA1 ILE 380 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.93 1u8vA1 ILE 380 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.85 1u8vA1 VAL 381 H 0.13 0.64 -0.13 -0.55 8.24 8.32 1u8vA1 VAL 381 HA 0.07 -0.01 0.46 -0.75 4.13 3.89 1u8vA1 VAL 381 HB 0.05 0.14 0.18 -0.04 2.12 2.45 1u8vA1 VAL 381 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.85 1u8vA1 VAL 381 HG23 0.16 0.02 0.02 -0.04 0.95 1.11 1u8vA1 ARG 382 H 0.07 0.47 -0.13 -0.55 8.46 8.32 1u8vA1 ARG 382 HA 0.04 0.00 0.43 -0.75 4.34 4.06 1u8vA1 ARG 382 HB2 0.07 0.09 0.17 -0.04 1.90 2.19 1u8vA1 ARG 382 HB3 0.05 0.06 0.18 -0.04 1.80 2.06 1u8vA1 ARG 382 HG2 0.04 -0.04 -0.11 -0.04 1.67 1.52 1u8vA1 ARG 382 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 1u8vA1 ARG 382 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1u8vA1 ARG 382 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 1u8vA1 LEU 383 H 0.05 0.60 -0.14 -0.55 8.37 8.33 1u8vA1 LEU 383 HA 0.04 -0.02 0.49 -0.75 4.35 4.10 1u8vA1 LEU 383 HB2 0.04 0.14 0.13 -0.04 1.64 1.90 1u8vA1 LEU 383 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 1u8vA1 LEU 383 HG 0.03 0.15 0.07 -0.04 1.64 1.86 1u8vA1 LEU 383 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1u8vA1 LEU 383 HD23 0.03 -0.03 0.00 -0.04 0.89 0.86 1u8vA1 ALA 384 H 0.04 0.49 -0.19 -0.55 8.40 8.19 1u8vA1 ALA 384 HA 0.03 -0.02 0.47 -0.75 4.34 4.07 1u8vA1 ALA 384 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 1u8vA1 GLU 385 H 0.03 0.62 -0.13 -0.55 8.60 8.58 1u8vA1 GLU 385 HA 0.02 -0.00 0.36 -0.75 4.29 3.92 1u8vA1 GLU 385 HB2 0.03 0.14 0.12 -0.04 2.09 2.34 1u8vA1 GLU 385 HB3 0.02 -0.07 -0.03 -0.04 1.99 1.87 1u8vA1 GLU 385 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.22 1u8vA1 GLU 385 HG3 0.02 0.25 0.04 -0.04 2.34 2.61 1u8vA1 ASP 386 H 0.04 0.45 -0.19 -0.55 8.40 8.15 1u8vA1 ASP 386 HA 0.04 -0.03 0.46 -0.75 4.63 4.35 1u8vA1 ASP 386 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1u8vA1 ASP 386 HB3 0.05 0.18 0.19 -0.04 2.70 3.08 1u8vA1 ILE 387 H 0.04 0.50 -0.11 -0.55 8.25 8.13 1u8vA1 ILE 387 HA 0.05 -0.04 0.27 -0.75 4.18 3.70 1u8vA1 ILE 387 HB 0.02 0.10 0.17 -0.04 1.89 2.14 1u8vA1 ILE 387 HG12 -0.01 -0.10 0.02 -0.04 1.49 1.36 1u8vA1 ILE 387 HG13 0.03 0.08 0.08 -0.04 1.21 1.36 1u8vA1 ILE 387 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1u8vA1 ILE 387 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 1u8vA1 ALA 388 H 0.03 0.48 -0.21 -0.55 8.40 8.15 1u8vA1 ALA 388 HA 0.03 -0.03 0.30 -0.75 4.34 3.89 1u8vA1 ALA 388 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1u8vA1 GLY 389 H 0.04 0.40 -0.15 -0.55 8.43 8.18 1u8vA1 GLY 389 HA2 0.04 0.06 0.34 -0.51 4.01 3.95 1u8vA1 GLY 389 HA3 0.05 0.12 0.75 -0.51 4.01 4.42 1u8vA1 GLY 390 H 0.04 0.17 0.15 -0.55 8.43 8.24 1u8vA1 GLY 390 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 1u8vA1 GLY 390 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 1u8vA1 LEU 391 H 0.03 0.18 -0.26 -0.55 8.37 7.77 1u8vA1 LEU 391 HA -0.02 0.01 0.27 -0.75 4.35 3.85 1u8vA1 LEU 391 HB2 0.03 0.02 0.05 -0.04 1.64 1.69 1u8vA1 LEU 391 HB3 0.01 0.10 -0.02 -0.04 1.64 1.69 1u8vA1 LEU 391 HG -0.14 -0.02 -0.08 -0.04 1.64 1.36 1u8vA1 LEU 391 HD13 -0.39 -0.02 -0.06 -0.04 0.93 0.42 1u8vA1 LEU 391 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.75 1u8vA1 MET 392 H 0.01 0.38 -0.40 -0.55 8.47 7.90 1u8vA1 MET 392 HA -0.01 0.04 0.34 -0.75 4.52 4.13 1u8vA1 MET 392 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 1u8vA1 MET 392 HB3 0.01 0.00 0.06 -0.04 2.03 2.07 1u8vA1 MET 392 HG2 0.01 0.29 0.00 -0.04 2.63 2.89 1u8vA1 MET 392 HG3 0.00 -0.03 -0.25 -0.04 2.56 2.25 1u8vA1 MET 392 HE3 -0.02 0.00 -0.30 -0.04 2.10 1.75 1u8vA1 VAL 393 H -0.00 0.41 -0.30 -0.55 8.24 7.80 1u8vA1 VAL 393 HA -0.00 0.24 1.03 -0.75 4.13 4.65 1u8vA1 VAL 393 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1u8vA1 VAL 393 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1u8vA1 VAL 393 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 1u8vA1 THR 394 H -0.02 0.25 -0.09 -0.55 8.28 7.88 1u8vA1 THR 394 HA 0.00 0.23 0.97 -0.75 4.39 4.84 1u8vA1 THR 394 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 1u8vA1 THR 394 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1u8vA1 MET 395 H -0.04 0.16 -0.12 -0.55 8.47 7.93 1u8vA1 MET 395 HA -0.18 0.05 0.33 -0.75 4.52 3.97 1u8vA1 MET 395 HB2 -0.09 0.24 0.11 -0.04 2.15 2.38 1u8vA1 MET 395 HB3 -0.03 -0.06 0.00 -0.04 2.03 1.89 1u8vA1 MET 395 HG2 0.08 0.13 -0.06 -0.04 2.63 2.75 1u8vA1 MET 395 HG3 -0.19 -0.04 0.01 -0.04 2.56 2.30 1u8vA1 MET 395 HE3 -0.08 0.04 -0.04 -0.04 2.10 1.98 1u8vA1 PRO 396 HA 0.08 0.04 0.60 -0.51 4.44 4.65 1u8vA1 PRO 396 HB2 0.12 0.01 -0.03 -0.04 2.28 2.33 1u8vA1 PRO 396 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 1u8vA1 PRO 396 HG2 0.20 0.02 0.05 -0.04 2.03 2.25 1u8vA1 PRO 396 HG3 0.10 0.08 0.07 -0.04 2.03 2.24 1u8vA1 PRO 396 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1u8vA1 PRO 396 HD3 -0.10 0.21 0.21 -0.04 3.65 3.93 1u8vA1 SER 397 H 0.09 0.08 0.14 -0.55 8.46 8.22 1u8vA1 SER 397 HA 0.08 0.18 0.37 -0.75 4.49 4.37 1u8vA1 SER 397 HB2 0.06 -0.05 0.15 -0.04 3.95 4.07 1u8vA1 SER 397 HB3 0.06 0.14 0.14 -0.04 3.93 4.24 1u8vA1 GLU 398 H 0.06 0.16 0.16 -0.55 8.60 8.43 1u8vA1 GLU 398 HA 0.13 0.18 0.49 -0.75 4.29 4.33 1u8vA1 GLU 398 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.15 1u8vA1 GLU 398 HB3 0.03 0.01 0.07 -0.04 1.99 2.07 1u8vA1 GLU 398 HG2 0.05 0.03 -0.11 -0.04 2.34 2.27 1u8vA1 GLU 398 HG3 -0.01 0.06 0.06 -0.04 2.34 2.40 1u8vA1 ALA 399 H 0.08 0.08 -0.14 -0.55 8.40 7.87 1u8vA1 ALA 399 HA 0.06 0.13 0.38 -0.75 4.34 4.17 1u8vA1 ALA 399 HB3 0.05 0.02 0.03 -0.04 1.41 1.46 1u8vA1 ASP 400 H 0.11 0.08 -0.43 -0.55 8.40 7.62 1u8vA1 ASP 400 HA 0.05 0.03 0.54 -0.75 4.63 4.51 1u8vA1 ASP 400 HB2 0.09 0.17 -0.01 -0.04 2.71 2.92 1u8vA1 ASP 400 HB3 0.00 0.03 -0.07 -0.04 2.70 2.63 1u8vA1 PHE 401 H 0.37 0.35 -0.21 -0.55 8.34 8.30 1u8vA1 PHE 401 HA 0.09 0.04 0.38 -0.75 4.62 4.37 1u8vA1 PHE 401 HB2 0.04 0.04 0.10 -0.04 3.15 3.29 1u8vA1 PHE 401 HB3 0.05 -0.03 -0.02 -0.04 3.06 3.01 1u8vA1 PHE 401 HD2 0.07 0.12 -0.13 -0.04 7.28 7.30 1u8vA1 PHE 401 HE2 0.10 0.11 -0.16 -0.04 7.38 7.39 1u8vA1 PHE 401 HZ -0.05 0.04 -0.05 -0.04 7.32 7.22 1u8vA1 LYS 402 H 0.14 0.29 -0.45 -0.55 8.42 7.85 1u8vA1 LYS 402 HA 0.08 0.18 0.83 -0.75 4.32 4.66 1u8vA1 LYS 402 HB2 0.06 -0.01 0.07 -0.04 1.87 1.95 1u8vA1 LYS 402 HB3 0.09 0.06 0.02 -0.04 1.79 1.92 1u8vA1 LYS 402 HG2 0.05 0.05 -0.21 -0.04 1.46 1.31 1u8vA1 LYS 402 HG3 0.04 -0.04 0.04 -0.04 1.46 1.45 1u8vA1 LYS 402 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.65 1u8vA1 LYS 402 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 1u8vA1 LYS 402 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 1u8vA1 LYS 402 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1u8vA1 SER 403 H 0.06 0.31 -0.27 -0.55 8.46 8.02 1u8vA1 SER 403 HA 0.04 0.05 0.46 -0.75 4.49 4.28 1u8vA1 SER 403 HB2 0.04 0.21 0.19 -0.04 3.95 4.35 1u8vA1 SER 403 HB3 0.04 -0.01 0.22 -0.04 3.93 4.14 1u8vA1 GLU 404 H 0.02 0.18 0.22 -0.55 8.60 8.48 1u8vA1 GLU 404 HA 0.02 0.14 0.84 -0.75 4.29 4.53 1u8vA1 GLU 404 HB2 0.02 -0.00 0.14 -0.04 2.09 2.20 1u8vA1 GLU 404 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 1u8vA1 GLU 404 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 1u8vA1 GLU 404 HG3 0.02 0.12 -0.05 -0.04 2.34 2.38 1u8vA1 THR 405 H 0.03 0.00 -0.14 -0.55 8.28 7.62 1u8vA1 THR 405 HA 0.02 0.08 0.51 -0.75 4.39 4.25 1u8vA1 THR 405 HB 0.03 -0.09 0.09 -0.04 4.32 4.32 1u8vA1 THR 405 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1u8vA1 VAL 406 H 0.02 0.12 0.21 -0.55 8.24 8.05 1u8vA1 VAL 406 HA 0.05 0.08 0.39 -0.75 4.13 3.89 1u8vA1 VAL 406 HB 0.02 -0.04 0.13 -0.04 2.12 2.20 1u8vA1 VAL 406 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 1u8vA1 VAL 406 HG23 0.02 0.02 0.07 -0.04 0.95 1.01 1u8vA1 VAL 407 H 0.12 0.62 0.37 -0.55 8.24 8.80 1u8vA1 VAL 407 HA 0.04 0.20 0.86 -0.75 4.13 4.49 1u8vA1 VAL 407 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 1u8vA1 VAL 407 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.67 1u8vA1 VAL 407 HG23 0.16 -0.02 -0.22 -0.04 0.95 0.82 1u8vA1 GLY 408 H 0.17 0.37 0.17 -0.55 8.43 8.59 1u8vA1 GLY 408 HA2 0.19 0.25 0.76 -0.51 4.01 4.70 1u8vA1 GLY 408 HA3 0.32 -0.08 0.33 -0.51 4.01 4.08 1u8vA1 ARG 409 H 0.11 0.17 0.17 -0.55 8.46 8.35 1u8vA1 ARG 409 HA 0.04 0.14 0.37 -0.75 4.34 4.14 1u8vA1 ARG 409 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 1u8vA1 ARG 409 HB3 0.03 0.05 0.05 -0.04 1.80 1.89 1u8vA1 ARG 409 HG2 0.03 0.05 0.06 -0.04 1.67 1.77 1u8vA1 ARG 409 HG3 0.05 -0.03 0.12 -0.04 1.67 1.77 1u8vA1 ARG 409 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 1u8vA1 ARG 409 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1u8vA1 ASP 410 H 0.04 0.01 -0.19 -0.55 8.40 7.72 1u8vA1 ASP 410 HA 0.01 0.33 0.97 -0.75 4.63 5.18 1u8vA1 ASP 410 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 1u8vA1 ASP 410 HB3 -0.01 0.06 0.17 -0.04 2.70 2.87 1u8vA1 GLY 411 H 0.03 0.42 -0.43 -0.55 8.43 7.91 1u8vA1 GLY 411 HA2 0.02 0.06 0.23 -0.51 4.01 3.80 1u8vA1 GLY 411 HA3 -0.00 0.15 0.49 -0.51 4.01 4.14 1u8vA1 GLU 412 H -0.00 -0.07 -0.27 -0.55 8.60 7.71 1u8vA1 GLU 412 HA -0.10 0.12 0.50 -0.75 4.29 4.06 1u8vA1 GLU 412 HB2 -0.15 -0.09 0.03 -0.04 2.09 1.84 1u8vA1 GLU 412 HB3 -0.52 0.07 0.03 -0.04 1.99 1.53 1u8vA1 GLU 412 HG2 -0.42 0.09 -0.02 -0.04 2.34 1.94 1u8vA1 GLU 412 HG3 -0.17 0.10 -0.06 -0.04 2.34 2.16 1u8vA1 THR 413 H -0.06 0.11 0.20 -0.55 8.28 7.97 1u8vA1 THR 413 HA 0.07 0.28 0.72 -0.75 4.39 4.71 1u8vA1 THR 413 HB 0.03 0.07 0.00 -0.04 4.32 4.38 1u8vA1 THR 413 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 1u8vA1 ILE 414 H 0.08 0.54 0.16 -0.55 8.25 8.48 1u8vA1 ILE 414 HA 0.17 0.04 0.52 -0.75 4.18 4.15 1u8vA1 ILE 414 HB 0.05 -0.05 0.18 -0.04 1.89 2.03 1u8vA1 ILE 414 HG12 0.04 0.01 0.02 -0.04 1.49 1.51 1u8vA1 ILE 414 HG13 0.06 0.14 0.03 -0.04 1.21 1.39 1u8vA1 ILE 414 HG23 0.02 0.06 -0.05 -0.04 0.93 0.91 1u8vA1 ILE 414 HD13 0.02 -0.02 0.00 -0.04 0.88 0.85 1u8vA1 GLY 415 H 0.04 0.40 -0.03 -0.55 8.43 8.30 1u8vA1 GLY 415 HA2 -0.01 0.09 0.40 -0.51 4.01 3.98 1u8vA1 GLY 415 HA3 0.03 0.14 0.14 -0.51 4.01 3.82 1u8vA1 ASP 416 H -0.02 0.02 -0.33 -0.55 8.40 7.53 1u8vA1 ASP 416 HA -0.08 0.07 0.42 -0.75 4.63 4.28 1u8vA1 ASP 416 HB2 -0.22 0.09 0.15 -0.04 2.71 2.69 1u8vA1 ASP 416 HB3 -0.30 0.02 -0.01 -0.04 2.70 2.37 1u8vA1 PHE 417 H 0.08 0.48 -0.20 -0.55 8.34 8.15 1u8vA1 PHE 417 HA -0.12 0.02 0.40 -0.75 4.62 4.16 1u8vA1 PHE 417 HB2 -0.00 0.12 0.16 -0.04 3.15 3.39 1u8vA1 PHE 417 HB3 0.11 -0.01 -0.02 -0.04 3.06 3.10 1u8vA1 PHE 417 HD2 0.09 0.08 -0.10 -0.04 7.28 7.31 1u8vA1 PHE 417 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.25 1u8vA1 PHE 417 HZ 0.02 -0.10 -0.01 -0.04 7.32 7.19 1u8vA1 CYS 418 H 0.00 0.50 -0.14 -0.55 8.50 8.32 1u8vA1 CYS 418 HA -0.06 0.03 0.39 -0.75 4.58 4.19 1u8vA1 CYS 418 HB2 -0.43 0.11 0.12 -0.04 2.97 2.73 1u8vA1 CYS 418 HB3 -1.69 -0.03 -0.05 -0.04 2.97 1.15 1u8vA1 ASN 419 H -0.00 0.64 -0.02 -0.55 8.53 8.60 1u8vA1 ASN 419 HA 0.26 -0.02 0.42 -0.75 4.76 4.67 1u8vA1 ASN 419 HB2 0.03 0.12 0.15 -0.04 2.88 3.14 1u8vA1 ASN 419 HB3 0.06 -0.09 0.06 -0.04 2.79 2.78 1u8vA1 ASN 419 HD21 0.21 0.11 0.11 -0.04 7.03 7.42 1u8vA1 ASN 419 HD22 0.08 0.29 0.10 -0.04 7.74 8.16 1u8vA1 LYS 420 H -0.10 0.40 -0.33 -0.55 8.42 7.84 1u8vA1 LYS 420 HA -0.12 0.04 0.58 -0.75 4.32 4.06 1u8vA1 LYS 420 HB2 -0.27 -0.04 0.11 -0.04 1.87 1.63 1u8vA1 LYS 420 HB3 -0.40 0.08 0.19 -0.04 1.79 1.62 1u8vA1 LYS 420 HG2 -0.63 0.05 -0.30 -0.04 1.46 0.53 1u8vA1 LYS 420 HG3 -0.31 -0.04 0.01 -0.04 1.46 1.09 1u8vA1 LYS 420 HD2 -0.41 -0.05 -0.01 -0.04 1.69 1.18 1u8vA1 LYS 420 HD3 -0.77 0.00 0.00 -0.04 1.68 0.87 1u8vA1 LYS 420 HE2 -0.36 -0.05 -0.01 -0.04 2.99 2.52 1u8vA1 LYS 420 HE3 -0.83 0.04 -0.04 -0.04 2.99 2.11 1u8vA1 PHE 421 H -0.11 0.54 0.03 -0.55 8.34 8.25 1u8vA1 PHE 421 HA -0.14 0.07 0.37 -0.75 4.62 4.17 1u8vA1 PHE 421 HB2 -0.52 0.10 0.15 -0.04 3.15 2.84 1u8vA1 PHE 421 HB3 -0.59 -0.03 0.05 -0.04 3.06 2.45 1u8vA1 PHE 421 HD2 -0.05 0.06 0.05 -0.04 7.28 7.29 1u8vA1 PHE 421 HE2 0.10 -0.04 0.01 -0.04 7.38 7.41 1u8vA1 PHE 421 HZ 0.06 -0.04 0.00 -0.04 7.32 7.30 1u8vA1 PHE 422 H 0.09 0.35 -0.26 -0.55 8.34 7.97 1u8vA1 PHE 422 HA 0.14 0.18 0.77 -0.75 4.62 4.96 1u8vA1 PHE 422 HB2 0.29 0.07 0.08 -0.04 3.15 3.54 1u8vA1 PHE 422 HB3 0.19 -0.06 0.14 -0.04 3.06 3.29 1u8vA1 PHE 422 HD2 0.11 0.06 0.02 -0.04 7.28 7.43 1u8vA1 PHE 422 HE2 0.02 -0.05 -0.02 -0.04 7.38 7.29 1u8vA1 PHE 422 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1u8vA1 ALA 423 H 0.10 0.25 -0.38 -0.55 8.40 7.82 1u8vA1 ALA 423 HA 0.08 -0.07 0.57 -0.75 4.34 4.17 1u8vA1 ALA 423 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 1u8vA1 ALA 424 H 0.03 0.07 0.01 -0.55 8.40 7.97 1u8vA1 ALA 424 HA 0.06 0.12 0.62 -0.75 4.34 4.39 1u8vA1 ALA 424 HB3 0.08 0.05 0.08 -0.04 1.41 1.59 1u8vA1 ALA 425 H 0.06 0.56 0.24 -0.55 8.40 8.71 1u8vA1 ALA 425 HA 0.03 0.10 0.57 -0.75 4.34 4.29 1u8vA1 ALA 425 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 1u8vA1 PRO 426 HA -0.00 0.13 0.36 -0.51 4.44 4.42 1u8vA1 PRO 426 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 1u8vA1 PRO 426 HB3 0.00 0.01 0.14 -0.04 2.02 2.14 1u8vA1 PRO 426 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1u8vA1 PRO 426 HG3 0.01 0.05 0.13 -0.04 2.03 2.17 1u8vA1 PRO 426 HD2 0.03 0.08 0.23 -0.04 3.68 3.97 1u8vA1 PRO 426 HD3 0.02 0.18 0.29 -0.04 3.65 4.10 1u8vA1 THR 427 H 0.03 0.09 -0.49 -0.55 8.28 7.36 1u8vA1 THR 427 HA 0.02 0.07 0.43 -0.75 4.39 4.16 1u8vA1 THR 427 HB 0.06 -0.03 0.03 -0.04 4.32 4.34 1u8vA1 THR 427 HG23 0.17 -0.01 -0.22 -0.04 1.22 1.12 1u8vA1 CYS 428 H -0.08 0.46 -0.23 -0.55 8.50 8.10 1u8vA1 CYS 428 HA -0.23 0.15 0.86 -0.75 4.58 4.60 1u8vA1 CYS 428 HB2 -0.64 -0.03 0.08 -0.04 2.97 2.34 1u8vA1 CYS 428 HB3 -1.47 0.01 -0.07 -0.04 2.97 1.39 1u8vA1 THR 429 H -0.16 0.06 0.16 -0.55 8.28 7.79 1u8vA1 THR 429 HA -0.06 0.28 0.82 -0.75 4.39 4.68 1u8vA1 THR 429 HB -0.03 -0.03 0.17 -0.04 4.32 4.39 1u8vA1 THR 429 HG23 -0.04 0.05 0.05 -0.04 1.22 1.24 1u8vA1 THR 430 H 0.00 0.23 0.15 -0.55 8.28 8.11 1u8vA1 THR 430 HA 0.03 0.20 0.46 -0.75 4.39 4.33 1u8vA1 THR 430 HB 0.11 -0.10 0.13 -0.04 4.32 4.42 1u8vA1 THR 430 HG23 0.30 0.04 -0.16 -0.04 1.22 1.36 1u8vA1 GLU 431 H -0.01 0.09 -0.15 -0.55 8.60 7.99 1u8vA1 GLU 431 HA -0.11 0.10 0.34 -0.75 4.29 3.86 1u8vA1 GLU 431 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1u8vA1 GLU 431 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1u8vA1 GLU 431 HG2 -0.05 0.00 -0.19 -0.04 2.34 2.06 1u8vA1 GLU 431 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.24 1u8vA1 GLU 432 H -0.09 0.06 -0.29 -0.55 8.60 7.74 1u8vA1 GLU 432 HA -0.02 0.06 0.47 -0.75 4.29 4.05 1u8vA1 GLU 432 HB2 -0.26 0.03 0.21 -0.04 2.09 2.03 1u8vA1 GLU 432 HB3 -0.22 0.08 0.03 -0.04 1.99 1.84 1u8vA1 GLU 432 HG2 -0.01 0.06 0.06 -0.04 2.34 2.40 1u8vA1 GLU 432 HG3 -0.05 -0.09 0.05 -0.04 2.34 2.20 1u8vA1 ARG 433 H -0.17 0.47 -0.10 -0.55 8.46 8.10 1u8vA1 ARG 433 HA 0.23 0.01 0.48 -0.75 4.34 4.32 1u8vA1 ARG 433 HB2 -0.12 -0.00 0.07 -0.04 1.90 1.81 1u8vA1 ARG 433 HB3 -0.00 0.15 0.15 -0.04 1.80 2.06 1u8vA1 ARG 433 HG2 0.08 -0.03 -0.16 -0.04 1.67 1.53 1u8vA1 ARG 433 HG3 0.18 -0.06 0.01 -0.04 1.67 1.76 1u8vA1 ARG 433 HD2 0.09 -0.00 -0.12 -0.04 3.22 3.14 1u8vA1 ARG 433 HD3 0.09 0.19 -0.04 -0.04 3.22 3.42 1u8vA1 MET 434 H -0.06 0.56 -0.10 -0.55 8.47 8.33 1u8vA1 MET 434 HA -0.06 0.04 0.40 -0.75 4.52 4.14 1u8vA1 MET 434 HB2 -0.26 0.02 0.07 -0.04 2.15 1.95 1u8vA1 MET 434 HB3 -0.31 -0.05 -0.00 -0.04 2.03 1.63 1u8vA1 MET 434 HG2 -0.13 0.31 0.02 -0.04 2.63 2.79 1u8vA1 MET 434 HG3 -0.82 -0.08 -0.06 -0.04 2.56 1.56 1u8vA1 MET 434 HE3 0.09 -0.00 -0.08 -0.04 2.10 2.07 1u8vA1 ARG 435 H -0.03 0.49 -0.23 -0.55 8.46 8.14 1u8vA1 ARG 435 HA -0.01 -0.01 0.45 -0.75 4.34 4.01 1u8vA1 ARG 435 HB2 0.03 0.12 0.22 -0.04 1.90 2.23 1u8vA1 ARG 435 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 1u8vA1 ARG 435 HG2 -0.02 -0.09 0.07 -0.04 1.67 1.59 1u8vA1 ARG 435 HG3 -0.04 0.12 0.08 -0.04 1.67 1.79 1u8vA1 ARG 435 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1u8vA1 ARG 435 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 1u8vA1 VAL 436 H 0.10 0.45 -0.13 -0.55 8.24 8.11 1u8vA1 VAL 436 HA 0.10 0.07 0.53 -0.75 4.13 4.08 1u8vA1 VAL 436 HB 0.10 0.01 0.10 -0.04 2.12 2.30 1u8vA1 VAL 436 HG13 0.11 0.04 0.01 -0.04 0.97 1.09 1u8vA1 VAL 436 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 1u8vA1 LEU 437 H 0.07 0.57 -0.00 -0.55 8.37 8.46 1u8vA1 LEU 437 HA 0.05 0.02 0.64 -0.75 4.35 4.31 1u8vA1 LEU 437 HB2 0.00 0.08 0.11 -0.04 1.64 1.79 1u8vA1 LEU 437 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.52 1u8vA1 LEU 437 HG 0.07 0.11 0.07 -0.04 1.64 1.84 1u8vA1 LEU 437 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 1u8vA1 LEU 437 HD23 0.04 0.00 -0.00 -0.04 0.89 0.89 1u8vA1 ARG 438 H 0.02 0.63 -0.14 -0.55 8.46 8.42 1u8vA1 ARG 438 HA -0.00 0.04 0.55 -0.75 4.34 4.18 1u8vA1 ARG 438 HB2 0.01 0.14 0.22 -0.04 1.90 2.23 1u8vA1 ARG 438 HB3 0.01 -0.12 0.02 -0.04 1.80 1.66 1u8vA1 ARG 438 HG2 -0.05 0.06 0.02 -0.04 1.67 1.66 1u8vA1 ARG 438 HG3 -0.04 -0.09 -0.16 -0.04 1.67 1.34 1u8vA1 ARG 438 HD2 -0.01 -0.00 0.05 -0.04 3.22 3.21 1u8vA1 ARG 438 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1u8vA1 PHE 439 H 0.17 0.48 -0.08 -0.55 8.34 8.35 1u8vA1 PHE 439 HA -0.00 -0.06 0.54 -0.75 4.62 4.34 1u8vA1 PHE 439 HB2 -0.00 0.13 0.21 -0.04 3.15 3.44 1u8vA1 PHE 439 HB3 -0.01 0.10 0.21 -0.04 3.06 3.32 1u8vA1 PHE 439 HD2 -0.01 0.07 -0.12 -0.04 7.28 7.19 1u8vA1 PHE 439 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 1u8vA1 PHE 439 HZ -0.07 -0.00 -0.09 -0.04 7.32 7.12 1u8vA1 LEU 440 H 0.11 0.53 -0.18 -0.55 8.37 8.28 1u8vA1 LEU 440 HA -0.21 0.01 0.52 -0.75 4.35 3.91 1u8vA1 LEU 440 HB2 0.03 0.14 0.16 -0.04 1.64 1.93 1u8vA1 LEU 440 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.49 1u8vA1 LEU 440 HG 0.20 0.06 -0.01 -0.04 1.64 1.86 1u8vA1 LEU 440 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 1u8vA1 LEU 440 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1u8vA1 GLU 441 H -0.03 0.66 0.01 -0.55 8.60 8.69 1u8vA1 GLU 441 HA -0.04 -0.02 0.43 -0.75 4.29 3.91 1u8vA1 GLU 441 HB2 -0.02 0.28 0.23 -0.04 2.09 2.54 1u8vA1 GLU 441 HB3 -0.03 0.03 0.20 -0.04 1.99 2.15 1u8vA1 GLU 441 HG2 -0.02 -0.19 -0.10 -0.04 2.34 2.00 1u8vA1 GLU 441 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1u8vA1 ASN 442 H -0.10 0.71 -0.22 -0.55 8.53 8.37 1u8vA1 ASN 442 HA -0.06 -0.13 0.41 -0.75 4.76 4.23 1u8vA1 ASN 442 HB2 -0.05 0.13 0.07 -0.04 2.88 2.99 1u8vA1 ASN 442 HB3 -0.17 0.19 0.17 -0.04 2.79 2.93 1u8vA1 ASN 442 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 1u8vA1 ASN 442 HD22 -0.09 0.12 -0.01 -0.04 7.74 7.71 1u8vA1 ILE 443 H -0.30 0.46 -0.27 -0.55 8.25 7.59 1u8vA1 ILE 443 HA -0.14 -0.05 0.51 -0.75 4.18 3.75 1u8vA1 ILE 443 HB -0.50 0.04 -0.01 -0.04 1.89 1.38 1u8vA1 ILE 443 HG12 -0.26 -0.01 -0.06 -0.04 1.49 1.11 1u8vA1 ILE 443 HG13 -0.12 -0.03 -0.07 -0.04 1.21 0.94 1u8vA1 ILE 443 HG23 -0.40 0.03 -0.04 -0.04 0.93 0.49 1u8vA1 ILE 443 HD13 -0.29 0.01 -0.01 -0.04 0.88 0.55 1u8vA1 CYS 444 H -0.11 0.48 -0.06 -0.55 8.50 8.26 1u8vA1 CYS 444 HA -0.02 0.08 0.66 -0.75 4.58 4.54 1u8vA1 CYS 444 HB2 -0.04 0.07 0.08 -0.04 2.97 3.04 1u8vA1 CYS 444 HB3 -0.01 -0.05 0.00 -0.04 2.97 2.87 1u8vA1 LEU 445 H -0.04 0.41 0.09 -0.55 8.37 8.28 1u8vA1 LEU 445 HA -0.01 0.19 0.92 -0.75 4.35 4.70 1u8vA1 LEU 445 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 1u8vA1 LEU 445 HB3 0.00 -0.08 0.06 -0.04 1.64 1.58 1u8vA1 LEU 445 HG 0.01 0.06 -0.07 -0.04 1.64 1.59 1u8vA1 LEU 445 HD13 -0.00 -0.04 -0.20 -0.04 0.93 0.64 1u8vA1 LEU 445 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1u8vA1 GLY 446 H -0.04 0.23 0.08 -0.55 8.43 8.16 1u8vA1 GLY 446 HA2 0.00 0.06 0.42 -0.51 4.01 3.98 1u8vA1 GLY 446 HA3 -0.01 -0.01 0.43 -0.51 4.01 3.91 1u8vA1 ALA 447 H 0.01 0.16 0.21 -0.55 8.40 8.24 1u8vA1 ALA 447 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1u8vA1 ALA 447 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 1u8vA1 SER 448 H -0.02 0.31 -0.13 -0.55 8.46 8.06 1u8vA1 SER 448 HA 0.02 0.03 0.67 -0.75 4.49 4.45 1u8vA1 SER 448 HB2 -0.10 0.07 -0.16 -0.04 3.95 3.72 1u8vA1 SER 448 HB3 -0.05 0.00 0.09 -0.04 3.93 3.94 1u8vA1 ALA 449 H -0.02 0.47 -0.29 -0.55 8.40 8.00 1u8vA1 ALA 449 HA -0.00 0.20 0.52 -0.75 4.34 4.29 1u8vA1 ALA 449 HB3 -0.03 0.02 -0.40 -0.04 1.41 0.96 1u8vA1 VAL 450 H -0.00 0.37 -0.25 -0.55 8.24 7.81 1u8vA1 VAL 450 HA -0.01 -0.00 0.45 -0.75 4.13 3.82 1u8vA1 VAL 450 HB 0.01 0.18 0.19 -0.04 2.12 2.45 1u8vA1 VAL 450 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 1u8vA1 VAL 450 HG23 0.01 0.02 0.15 -0.04 0.95 1.08 1u8vA1 GLY 451 H 0.01 0.24 -0.22 -0.55 8.43 7.92 1u8vA1 GLY 451 HA2 -0.01 0.00 0.48 -0.51 4.01 3.96 1u8vA1 GLY 451 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 1u8vA1 TYR 452 H 0.08 0.57 0.06 -0.55 8.29 8.46 1u8vA1 TYR 452 HA -0.10 0.00 0.18 -0.75 4.56 3.90 1u8vA1 TYR 452 HB2 -0.06 0.00 0.09 -0.04 3.06 3.05 1u8vA1 TYR 452 HB3 -0.11 0.12 0.10 -0.04 2.98 3.05 1u8vA1 TYR 452 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.00 1u8vA1 TYR 452 HE2 -0.02 0.07 0.05 -0.04 6.85 6.91 1u8vA1 ARG 453 H -0.12 0.45 -0.12 -0.55 8.46 8.12 1u8vA1 ARG 453 HA -0.76 0.15 0.81 -0.75 4.34 3.79 1u8vA1 ARG 453 HB2 -0.23 0.12 0.17 -0.04 1.90 1.93 1u8vA1 ARG 453 HB3 -0.70 -0.05 0.01 -0.04 1.80 1.02 1u8vA1 ARG 453 HG2 -0.75 -0.05 -0.03 -0.04 1.67 0.80 1u8vA1 ARG 453 HG3 -0.24 -0.01 -0.08 -0.04 1.67 1.30 1u8vA1 ARG 453 HD2 -0.07 0.08 0.09 -0.04 3.22 3.28 1u8vA1 ARG 453 HD3 -0.10 -0.02 0.02 -0.04 3.22 3.08 1u8vA1 THR 454 H -0.09 0.36 0.11 -0.55 8.28 8.11 1u8vA1 THR 454 HA 0.05 0.05 0.25 -0.75 4.39 3.98 1u8vA1 THR 454 HB 0.01 0.12 0.18 -0.04 4.32 4.58 1u8vA1 THR 454 HG23 0.11 -0.02 0.03 -0.04 1.22 1.29 1u8vA1 GLU 455 H -0.07 0.50 0.08 -0.55 8.60 8.56 1u8vA1 GLU 455 HA -0.04 -0.04 0.59 -0.75 4.29 4.04 1u8vA1 GLU 455 HB2 -0.03 -0.01 0.17 -0.04 2.09 2.17 1u8vA1 GLU 455 HB3 -0.10 0.25 0.10 -0.04 1.99 2.21 1u8vA1 GLU 455 HG2 -0.01 -0.05 0.11 -0.04 2.34 2.35 1u8vA1 GLU 455 HG3 0.01 -0.06 0.04 -0.04 2.34 2.28 1u8vA1 SER 456 H -0.20 0.24 -0.54 -0.55 8.46 7.41 1u8vA1 SER 456 HA -0.46 -0.02 0.42 -0.75 4.49 3.68 1u8vA1 SER 456 HB2 -0.29 0.20 0.09 -0.04 3.95 3.91 1u8vA1 SER 456 HB3 -0.26 0.20 0.01 -0.04 3.93 3.84 1u8vA1 MET 457 H -0.09 0.27 -0.19 -0.55 8.47 7.91 1u8vA1 MET 457 HA -0.16 0.05 0.60 -0.75 4.52 4.25 1u8vA1 MET 457 HB2 -0.01 0.03 0.14 -0.04 2.15 2.26 1u8vA1 MET 457 HB3 -0.22 0.09 0.19 -0.04 2.03 2.04 1u8vA1 MET 457 HG2 -0.45 -0.08 0.03 -0.04 2.63 2.09 1u8vA1 MET 457 HG3 -1.12 -0.05 -0.20 -0.04 2.56 1.15 1u8vA1 MET 457 HE3 -0.33 0.01 0.08 -0.04 2.10 1.82 1u8vA1 HIS 458 H -0.08 0.32 -0.06 -0.55 8.41 8.04 1u8vA1 HIS 458 HA -0.06 0.22 0.61 -0.75 4.63 4.65 1u8vA1 HIS 458 HB2 -0.10 0.05 0.04 -0.04 3.26 3.21 1u8vA1 HIS 458 HB3 -0.10 -0.11 -0.01 -0.04 3.20 2.94 1u8vA1 HIS 458 HD2 -0.05 0.05 0.02 -0.04 6.97 6.94 1u8vA1 HIS 458 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 1u8vA1 GLY 459 H -0.09 0.67 0.06 -0.55 8.43 8.53 1u8vA1 GLY 459 HA2 0.03 -0.16 0.43 -0.51 4.01 3.80 1u8vA1 GLY 459 HA3 -0.03 0.07 0.32 -0.51 4.01 3.86 1u8vA1 ALA 460 H 0.06 0.01 0.18 -0.55 8.40 8.11 1u8vA1 ALA 460 HA 0.06 -0.09 0.35 -0.75 4.34 3.91 1u8vA1 ALA 460 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 1u8vA1 GLY 461 H 0.05 0.24 -0.21 -0.55 8.43 7.97 1u8vA1 GLY 461 HA2 0.05 -0.17 0.36 -0.51 4.01 3.73 1u8vA1 GLY 461 HA3 0.03 0.11 0.67 -0.51 4.01 4.31 1u8vA1 SER 462 H 0.07 -0.03 0.16 -0.55 8.46 8.11 1u8vA1 SER 462 HA 0.02 0.38 0.62 -0.75 4.49 4.75 1u8vA1 SER 462 HB2 0.06 -0.16 0.09 -0.04 3.95 3.90 1u8vA1 SER 462 HB3 0.09 0.03 0.15 -0.04 3.93 4.15 1u8vA1 PRO 463 HA -0.06 0.15 0.36 -0.51 4.44 4.39 1u8vA1 PRO 463 HB2 -0.06 -0.04 0.01 -0.04 2.28 2.15 1u8vA1 PRO 463 HB3 -0.08 0.09 0.14 -0.04 2.02 2.12 1u8vA1 PRO 463 HG2 -0.09 -0.03 0.13 -0.04 2.03 1.99 1u8vA1 PRO 463 HG3 -0.14 0.15 0.16 -0.04 2.03 2.16 1u8vA1 PRO 463 HD2 -0.09 -0.02 0.25 -0.04 3.68 3.78 1u8vA1 PRO 463 HD3 -0.18 0.54 0.30 -0.04 3.65 4.27 1u8vA1 GLN 464 H -0.01 0.14 -0.22 -0.55 8.47 7.83 1u8vA1 GLN 464 HA -0.02 0.05 0.33 -0.75 4.36 3.97 1u8vA1 GLN 464 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 1u8vA1 GLN 464 HB3 0.00 0.02 0.00 -0.04 2.02 2.01 1u8vA1 GLN 464 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 1u8vA1 GLN 464 HG3 -0.00 -0.03 -0.05 -0.04 2.39 2.27 1u8vA1 GLN 464 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1u8vA1 GLN 464 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1u8vA1 ALA 465 H 0.00 0.36 -0.37 -0.55 8.40 7.85 1u8vA1 ALA 465 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1u8vA1 ALA 465 HB3 0.01 0.05 0.04 -0.04 1.41 1.48 1u8vA1 GLN 466 H -0.02 0.38 -0.16 -0.55 8.47 8.14 1u8vA1 GLN 466 HA -0.01 0.05 0.58 -0.75 4.36 4.22 1u8vA1 GLN 466 HB2 -0.03 0.10 0.08 -0.04 2.15 2.26 1u8vA1 GLN 466 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.91 1u8vA1 GLN 466 HG2 -0.03 0.04 0.08 -0.04 2.40 2.45 1u8vA1 GLN 466 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.29 1u8vA1 GLN 466 HE21 -0.01 0.42 -0.33 -0.04 6.97 7.01 1u8vA1 GLN 466 HE22 -0.00 -0.11 -0.06 -0.04 7.69 7.48 1u8vA1 ARG 467 H -0.02 0.44 -0.11 -0.55 8.46 8.22 1u8vA1 ARG 467 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1u8vA1 ARG 467 HB2 -0.02 0.07 0.14 -0.04 1.90 2.05 1u8vA1 ARG 467 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 1u8vA1 ARG 467 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.58 1u8vA1 ARG 467 HG3 -0.03 0.24 0.04 -0.04 1.67 1.87 1u8vA1 ARG 467 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.10 1u8vA1 ARG 467 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.08 1u8vA1 ILE 468 H -0.01 0.56 -0.19 -0.55 8.25 8.07 1u8vA1 ILE 468 HA -0.01 0.01 0.43 -0.75 4.18 3.86 1u8vA1 ILE 468 HB -0.00 0.17 0.15 -0.04 1.89 2.16 1u8vA1 ILE 468 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 1u8vA1 ILE 468 HG13 -0.01 0.06 0.07 -0.04 1.21 1.29 1u8vA1 ILE 468 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1u8vA1 ILE 468 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1u8vA1 MET 469 H -0.01 0.37 -0.22 -0.55 8.47 8.06 1u8vA1 MET 469 HA -0.01 0.00 0.55 -0.75 4.52 4.31 1u8vA1 MET 469 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 1u8vA1 MET 469 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.95 1u8vA1 MET 469 HG2 0.00 0.17 0.08 -0.04 2.63 2.84 1u8vA1 MET 469 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1u8vA1 MET 469 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1u8vA1 ILE 470 H -0.01 0.77 -0.04 -0.55 8.25 8.42 1u8vA1 ILE 470 HA -0.01 -0.02 0.45 -0.75 4.18 3.84 1u8vA1 ILE 470 HB -0.02 0.11 0.13 -0.04 1.89 2.07 1u8vA1 ILE 470 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 1u8vA1 ILE 470 HG13 -0.02 0.10 0.01 -0.04 1.21 1.26 1u8vA1 ILE 470 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1u8vA1 ILE 470 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 1u8vA1 ALA 471 H -0.01 0.54 -0.21 -0.55 8.40 8.17 1u8vA1 ALA 471 HA -0.01 0.01 0.44 -0.75 4.34 4.03 1u8vA1 ALA 471 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1u8vA1 ARG 472 H -0.01 0.39 -0.16 -0.55 8.46 8.13 1u8vA1 ARG 472 HA -0.01 0.00 0.36 -0.75 4.34 3.94 1u8vA1 ARG 472 HB2 -0.01 0.09 0.15 -0.04 1.90 2.08 1u8vA1 ARG 472 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.75 1u8vA1 ARG 472 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1u8vA1 ARG 472 HG3 -0.01 0.22 0.10 -0.04 1.67 1.95 1u8vA1 ARG 472 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1u8vA1 ARG 472 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1u8vA1 GLN 473 H -0.01 0.52 -0.27 -0.55 8.47 8.16 1u8vA1 GLN 473 HA -0.01 0.07 0.58 -0.75 4.36 4.24 1u8vA1 GLN 473 HB2 -0.01 0.10 0.08 -0.04 2.15 2.28 1u8vA1 GLN 473 HB3 -0.01 -0.11 0.11 -0.04 2.02 1.97 1u8vA1 GLN 473 HG2 -0.01 -0.07 -0.00 -0.04 2.40 2.28 1u8vA1 GLN 473 HG3 -0.01 -0.00 -0.04 -0.04 2.39 2.30 1u8vA1 GLN 473 HE21 -0.01 0.03 -0.13 -0.04 6.97 6.82 1u8vA1 GLN 473 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1u8vA1 GLY 474 H -0.01 0.40 -0.28 -0.55 8.43 7.99 1u8vA1 GLY 474 HA2 -0.01 0.02 0.40 -0.51 4.01 3.91 1u8vA1 GLY 474 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1u8vA1 ASN 475 H -0.01 0.22 -0.34 -0.55 8.53 7.86 1u8vA1 ASN 475 HA -0.01 -0.00 0.33 -0.75 4.76 4.32 1u8vA1 ASN 475 HB2 -0.01 0.19 -0.46 -0.04 2.88 2.56 1u8vA1 ASN 475 HB3 -0.01 -0.13 0.26 -0.04 2.79 2.87 1u8vA1 ASN 475 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1u8vA1 ASN 475 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.68 1u8vA1 ILE 476 H -0.01 0.20 -0.06 -0.55 8.25 7.83 1u8vA1 ILE 476 HA -0.01 0.18 0.19 -0.75 4.18 3.79 1u8vA1 ILE 476 HB -0.01 0.08 0.02 -0.04 1.89 1.95 1u8vA1 ILE 476 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 1u8vA1 ILE 476 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.11 1u8vA1 ILE 476 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 1u8vA1 ILE 476 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.85 1u8vA1 ASN 477 H -0.01 0.08 -0.16 -0.55 8.53 7.89 1u8vA1 ASN 477 HA -0.01 0.11 0.39 -0.75 4.76 4.50 1u8vA1 ASN 477 HB2 -0.01 -0.00 0.06 -0.04 2.88 2.89 1u8vA1 ASN 477 HB3 -0.01 0.05 0.04 -0.04 2.79 2.83 1u8vA1 ASN 477 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1u8vA1 ASN 477 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1u8vA1 ALA 478 H -0.01 0.09 -0.26 -0.55 8.40 7.67 1u8vA1 ALA 478 HA -0.01 0.06 0.54 -0.75 4.34 4.18 1u8vA1 ALA 478 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1u8vA1 LYS 479 H -0.01 0.47 -0.11 -0.55 8.42 8.22 1u8vA1 LYS 479 HA -0.00 0.02 0.60 -0.75 4.32 4.18 1u8vA1 LYS 479 HB2 -0.01 0.10 0.15 -0.04 1.87 2.08 1u8vA1 LYS 479 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 1u8vA1 LYS 479 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1u8vA1 LYS 479 HG3 -0.01 0.15 0.11 -0.04 1.46 1.67 1u8vA1 LYS 479 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1u8vA1 LYS 479 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.59 1u8vA1 LYS 479 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.87 1u8vA1 LYS 479 HE3 -0.01 0.39 0.07 -0.04 2.99 3.41 1u8vA1 LYS 480 H -0.01 0.43 -0.17 -0.55 8.42 8.11 1u8vA1 LYS 480 HA -0.00 0.02 0.49 -0.75 4.32 4.07 1u8vA1 LYS 480 HB2 -0.00 0.16 0.16 -0.04 1.87 2.14 1u8vA1 LYS 480 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 1u8vA1 LYS 480 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1u8vA1 LYS 480 HG3 -0.00 0.13 0.05 -0.04 1.46 1.60 1u8vA1 LYS 480 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1u8vA1 LYS 480 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 1u8vA1 LYS 480 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1u8vA1 LYS 480 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1u8vA1 GLU 481 H -0.00 0.35 -0.23 -0.55 8.60 8.16 1u8vA1 GLU 481 HA -0.00 0.02 0.48 -0.75 4.29 4.03 1u8vA1 GLU 481 HB2 -0.01 0.15 0.17 -0.04 2.09 2.36 1u8vA1 GLU 481 HB3 -0.00 -0.03 0.08 -0.04 1.99 1.99 1u8vA1 GLU 481 HG2 -0.01 0.19 0.13 -0.04 2.34 2.61 1u8vA1 GLU 481 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.30 1u8vA1 LEU 482 H -0.00 0.37 -0.16 -0.55 8.37 8.03 1u8vA1 LEU 482 HA -0.00 0.03 0.51 -0.75 4.35 4.13 1u8vA1 LEU 482 HB2 -0.00 0.14 0.14 -0.04 1.64 1.87 1u8vA1 LEU 482 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.60 1u8vA1 LEU 482 HG -0.00 0.16 0.11 -0.04 1.64 1.87 1u8vA1 LEU 482 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1u8vA1 LEU 482 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1u8vA1 ALA 483 H -0.00 0.44 -0.17 -0.55 8.40 8.11 1u8vA1 ALA 483 HA -0.00 0.01 0.52 -0.75 4.34 4.12 1u8vA1 ALA 483 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1u8vA1 LYS 484 H -0.00 0.54 -0.04 -0.55 8.42 8.36 1u8vA1 LYS 484 HA -0.00 -0.04 0.44 -0.75 4.32 3.96 1u8vA1 LYS 484 HB2 -0.00 0.09 0.19 -0.04 1.87 2.11 1u8vA1 LYS 484 HB3 -0.00 0.13 0.02 -0.04 1.79 1.89 1u8vA1 LYS 484 HG2 -0.00 -0.07 0.00 -0.04 1.46 1.35 1u8vA1 LYS 484 HG3 -0.00 0.12 0.03 -0.04 1.46 1.57 1u8vA1 LYS 484 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1u8vA1 LYS 484 HD3 -0.00 0.07 -0.07 -0.04 1.68 1.63 1u8vA1 LYS 484 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1u8vA1 LYS 484 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.84 1u8vA1 ALA 485 H -0.00 0.45 -0.22 -0.55 8.40 8.08 1u8vA1 ALA 485 HA -0.00 0.02 0.38 -0.75 4.34 3.98 1u8vA1 ALA 485 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1u8vA1 ILE 486 H -0.00 0.45 -0.07 -0.55 8.25 8.07 1u8vA1 ILE 486 HA -0.00 0.03 0.47 -0.75 4.18 3.92 1u8vA1 ILE 486 HB -0.00 0.07 0.16 -0.04 1.89 2.07 1u8vA1 ILE 486 HG12 -0.00 0.26 0.14 -0.04 1.49 1.85 1u8vA1 ILE 486 HG13 -0.00 -0.06 0.03 -0.04 1.21 1.13 1u8vA1 ILE 486 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.81 1u8vA1 ILE 486 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1u8vA1 ALA 487 H -0.00 0.57 -0.12 -0.55 8.40 8.29 1u8vA1 ALA 487 HA -0.00 0.05 0.47 -0.75 4.34 4.11 1u8vA1 ALA 487 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 1u8vA1 GLY 488 H -0.00 0.35 -0.46 -0.55 8.43 7.77 1u8vA1 GLY 488 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 1u8vA1 GLY 488 HA3 -0.00 0.07 0.61 -0.51 4.01 4.17 1u8vA1 ILE 489 H -0.00 0.56 0.05 -0.55 8.25 8.30 1u8vA1 ILE 489 HA -0.00 0.11 0.79 -0.75 4.18 4.32 1u8vA1 ILE 489 HB -0.00 -0.04 0.15 -0.04 1.89 1.96 1u8vA1 ILE 489 HG12 -0.00 -0.00 -0.07 -0.04 1.49 1.37 1u8vA1 ILE 489 HG13 -0.00 0.05 -0.27 -0.04 1.21 0.95 1u8vA1 ILE 489 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1u8vA1 ILE 489 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.77 1u8vA1 LYS 490 H -0.00 0.14 0.04 -0.55 8.42 8.04 1u8vA1 LYS 490 HA -0.00 0.12 0.11 -0.75 4.32 3.79 1u8vA1 LYS 490 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 1u8vA1 LYS 490 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1u8vA1 LYS 490 HG2 -0.00 0.00 0.02 -0.04 1.46 1.44 1u8vA1 LYS 490 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.44 1u8vA1 LYS 490 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1u8vA1 LYS 490 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1u8vA1 LYS 490 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1u8vA1 LYS 490 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95