============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 6 0.840 81.755 71.441 -0.451 -99.200 -91.000 TYR 15 0.840 76.302 67.428 -18.369 -99.200 -91.000 PHE 16 1.000 77.555 69.932 -10.143 -99.200 -91.000 TRP 19 1.040 69.387 68.294 -10.566 -99.200 -91.000 TRP6 19 1.020 69.146 69.389 -8.473 -99.200 -91.000 TYR 29 0.840 78.888 75.721 -10.265 -99.200 -91.000 HIS 30 0.900 81.471 76.553 -3.328 -99.200 -91.000 PHE 33 1.000 89.316 67.722 -4.806 -99.200 -91.000 TRP 41 1.040 83.351 77.835 1.899 -99.200 -91.000 TRP6 41 1.020 84.601 77.045 0.056 -99.200 -91.000 PHE 45 1.000 74.322 76.003 0.388 -99.200 -91.000 TYR 56 0.840 84.048 62.449 0.814 -99.200 -91.000 PHE 61 1.000 81.442 62.226 7.231 -99.200 -91.000 HIS 65 0.900 75.224 66.232 15.253 -99.200 -91.000 TYR 67 0.840 78.152 74.065 9.586 -99.200 -91.000 PHE 71 1.000 69.173 62.762 4.528 -99.200 -91.000 TYR 90 0.840 80.242 63.807 14.684 -99.200 -91.000 TYR 100 0.840 79.997 56.451 -12.939 -99.200 -91.000 PHE 108 1.000 89.220 53.709 -22.640 -99.200 -91.000 TYR 115 0.840 95.461 51.805 -30.013 -99.200 -91.000 TYR 132 0.840 100.854 54.735 -46.889 -99.200 -91.000 PHE 138 1.000 103.497 46.861 -37.702 -99.200 -91.000 HIS 155 0.900 75.853 47.359 -11.319 -99.200 -91.000 PHE 164 1.000 84.581 42.190 -25.450 -99.200 -91.000 PHE 167 1.000 82.484 44.469 -32.499 -99.200 -91.000 TYR 174 0.840 86.180 32.863 -11.899 -99.200 -91.000 TYR 177 0.840 79.893 35.047 -4.237 -99.200 -91.000 HIS 183 0.900 74.589 32.290 -18.375 -99.200 -91.000 PHE 186 1.000 77.587 35.030 -19.384 -99.200 -91.000 TYR 188 0.840 78.551 32.705 -15.167 -99.200 -91.000 PHE 195 1.000 93.543 33.472 -15.707 -99.200 -91.000 HIS 204 0.900 84.697 45.058 -17.706 -99.200 -91.000 HIS 213 0.900 100.260 42.045 -7.864 -99.200 -91.000 PHE 220 1.000 100.333 38.345 -17.106 -99.200 -91.000 TYR 260 0.840 101.464 52.394 -14.005 -99.200 -91.000 TYR 262 0.840 103.478 50.092 -8.964 -99.200 -91.000 HIS 273 0.900 109.359 64.371 -6.241 -99.200 -91.000 PHE 276 1.000 102.540 59.624 -13.943 -99.200 -91.000 TRP 281 1.040 103.940 56.555 -17.359 -99.200 -91.000 TRP6 281 1.020 101.633 56.100 -17.558 -99.200 -91.000 HIS 295 0.900 90.678 55.562 -12.717 -99.200 -91.000 TYR 298 0.840 85.239 59.307 -15.473 -99.200 -91.000 TYR 299 0.840 86.590 62.932 -19.315 -99.200 -91.000 HIS 305 0.900 72.551 64.442 -18.102 -99.200 -91.000 TYR 309 0.840 70.446 66.349 -14.876 -99.200 -91.000 PHE 310 1.000 71.367 58.197 -13.255 -99.200 -91.000 HIS 314 0.900 70.759 57.820 -5.947 -99.200 -91.000 PHE 318 1.000 70.063 59.358 1.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxyA1 MET 1 HA 0.07 -0.01 0.20 -0.75 4.52 4.02 1dxyA1 MET 1 HB2 0.18 -0.04 -0.18 -0.04 2.15 2.07 1dxyA1 MET 1 HB3 0.13 -0.04 0.08 -0.04 2.03 2.16 1dxyA1 MET 1 HG2 0.10 0.05 0.02 -0.04 2.63 2.76 1dxyA1 MET 1 HG3 0.08 0.00 0.02 -0.04 2.56 2.63 1dxyA1 MET 1 HE3 0.09 0.03 -0.05 -0.04 2.10 2.13 1dxyA1 LYS 2 H 0.13 0.15 0.18 -0.55 8.42 8.32 1dxyA1 LYS 2 HA 0.18 0.25 0.98 -0.75 4.32 4.98 1dxyA1 LYS 2 HB2 -0.02 -0.02 0.26 -0.04 1.87 2.05 1dxyA1 LYS 2 HB3 -0.15 0.01 0.05 -0.04 1.79 1.66 1dxyA1 LYS 2 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 1dxyA1 LYS 2 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 1dxyA1 LYS 2 HD2 -0.22 0.13 0.05 -0.04 1.69 1.61 1dxyA1 LYS 2 HD3 -0.38 -0.02 -0.02 -0.04 1.68 1.22 1dxyA1 LYS 2 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.82 1dxyA1 LYS 2 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1dxyA1 ILE 3 H 0.32 0.72 0.34 -0.55 8.25 9.07 1dxyA1 ILE 3 HA 0.23 0.15 0.98 -0.75 4.18 4.78 1dxyA1 ILE 3 HB 0.16 0.04 0.04 -0.04 1.89 2.10 1dxyA1 ILE 3 HG12 0.15 -0.03 -0.14 -0.04 1.49 1.43 1dxyA1 ILE 3 HG13 0.22 0.02 -0.63 -0.04 1.21 0.78 1dxyA1 ILE 3 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.60 1dxyA1 ILE 3 HD13 0.29 0.01 -0.20 -0.04 0.88 0.94 1dxyA1 ILE 4 H -0.08 0.59 0.36 -0.55 8.25 8.57 1dxyA1 ILE 4 HA -0.45 0.29 1.07 -0.75 4.18 4.33 1dxyA1 ILE 4 HB -1.92 0.05 -0.03 -0.04 1.89 -0.05 1dxyA1 ILE 4 HG12 -0.63 -0.10 -0.24 -0.04 1.49 0.48 1dxyA1 ILE 4 HG13 -0.45 0.11 0.03 -0.04 1.21 0.87 1dxyA1 ILE 4 HG23 -0.12 0.00 0.05 -0.04 0.93 0.82 1dxyA1 ILE 4 HD13 -0.25 -0.01 -0.25 -0.04 0.88 0.32 1dxyA1 ALA 5 H -0.36 0.72 0.46 -0.55 8.40 8.66 1dxyA1 ALA 5 HA -0.06 0.35 1.20 -0.75 4.34 5.08 1dxyA1 ALA 5 HB3 -0.42 -0.03 -0.03 -0.04 1.41 0.88 1dxyA1 TYR 6 H 0.22 0.71 0.49 -0.55 8.29 9.16 1dxyA1 TYR 6 HA 0.16 0.22 0.98 -0.75 4.56 5.16 1dxyA1 TYR 6 HB2 0.11 -0.08 0.09 -0.04 3.06 3.13 1dxyA1 TYR 6 HB3 0.13 -0.03 0.07 -0.04 2.98 3.11 1dxyA1 TYR 6 HD2 0.08 0.12 -0.23 -0.04 7.15 7.08 1dxyA1 TYR 6 HE2 -0.04 0.03 -0.17 -0.04 6.85 6.62 1dxyA1 GLY 7 H 0.31 0.66 -0.03 -0.55 8.43 8.83 1dxyA1 GLY 7 HA2 0.31 0.17 0.21 -0.51 4.01 4.20 1dxyA1 GLY 7 HA3 0.39 0.06 0.44 -0.51 4.01 4.40 1dxyA1 ALA 8 H 0.16 0.52 -0.26 -0.55 8.40 8.27 1dxyA1 ALA 8 HA 0.32 -0.04 0.24 -0.75 4.34 4.11 1dxyA1 ALA 8 HB3 0.09 -0.03 -0.23 -0.04 1.41 1.21 1dxyA1 ARG 9 H 0.16 0.05 0.19 -0.55 8.46 8.31 1dxyA1 ARG 9 HA 0.09 0.23 0.77 -0.75 4.34 4.68 1dxyA1 ARG 9 HB2 0.09 -0.11 0.08 -0.04 1.90 1.93 1dxyA1 ARG 9 HB3 0.09 -0.06 0.11 -0.04 1.80 1.90 1dxyA1 ARG 9 HG2 0.11 0.06 -0.00 -0.04 1.67 1.80 1dxyA1 ARG 9 HG3 0.13 0.25 0.08 -0.04 1.67 2.08 1dxyA1 ARG 9 HD2 0.06 -0.03 0.01 -0.04 3.22 3.21 1dxyA1 ARG 9 HD3 0.06 -0.05 0.01 -0.04 3.22 3.21 1dxyA1 VAL 10 H 0.06 0.21 0.15 -0.55 8.24 8.11 1dxyA1 VAL 10 HA 0.03 0.11 0.31 -0.75 4.13 3.83 1dxyA1 VAL 10 HB 0.07 -0.05 0.12 -0.04 2.12 2.22 1dxyA1 VAL 10 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 1dxyA1 VAL 10 HG23 0.05 0.02 0.10 -0.04 0.95 1.08 1dxyA1 ASP 11 H 0.09 0.08 -0.17 -0.55 8.40 7.85 1dxyA1 ASP 11 HA -0.01 0.14 0.43 -0.75 4.63 4.44 1dxyA1 ASP 11 HB2 0.18 -0.01 -0.03 -0.04 2.71 2.81 1dxyA1 ASP 11 HB3 0.10 0.02 0.04 -0.04 2.70 2.82 1dxyA1 GLU 12 H 0.03 0.34 -0.37 -0.55 8.60 8.05 1dxyA1 GLU 12 HA 0.03 0.11 0.49 -0.75 4.29 4.16 1dxyA1 GLU 12 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 1dxyA1 GLU 12 HB3 -0.50 0.02 -0.01 -0.04 1.99 1.46 1dxyA1 GLU 12 HG2 -0.07 0.07 -0.02 -0.04 2.34 2.27 1dxyA1 GLU 12 HG3 0.04 -0.11 -0.03 -0.04 2.34 2.20 1dxyA1 ILE 13 H -0.06 0.39 -0.20 -0.55 8.25 7.84 1dxyA1 ILE 13 HA -0.15 0.02 0.23 -0.75 4.18 3.52 1dxyA1 ILE 13 HB -0.09 0.06 0.10 -0.04 1.89 1.91 1dxyA1 ILE 13 HG12 -0.03 0.16 -0.03 -0.04 1.49 1.55 1dxyA1 ILE 13 HG13 -0.02 0.00 -0.05 -0.04 1.21 1.11 1dxyA1 ILE 13 HG23 -0.21 0.00 -0.11 -0.04 0.93 0.58 1dxyA1 ILE 13 HD13 -0.21 -0.02 -0.18 -0.04 0.88 0.42 1dxyA1 GLN 14 H -0.22 0.21 -0.17 -0.55 8.47 7.75 1dxyA1 GLN 14 HA -0.09 0.06 0.32 -0.75 4.36 3.90 1dxyA1 GLN 14 HB2 -0.20 0.03 0.05 -0.04 2.15 1.98 1dxyA1 GLN 14 HB3 -0.19 0.02 0.09 -0.04 2.02 1.90 1dxyA1 GLN 14 HG2 -0.53 0.07 0.02 -0.04 2.40 1.92 1dxyA1 GLN 14 HG3 -1.32 0.00 -0.09 -0.04 2.39 0.95 1dxyA1 GLN 14 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.81 1dxyA1 GLN 14 HE22 -0.21 -0.00 -0.08 -0.04 7.69 7.36 1dxyA1 TYR 15 H -0.38 0.25 -0.35 -0.55 8.29 7.27 1dxyA1 TYR 15 HA 0.14 0.06 0.51 -0.75 4.56 4.51 1dxyA1 TYR 15 HB2 -0.26 0.11 0.13 -0.04 3.06 3.00 1dxyA1 TYR 15 HB3 -0.01 -0.01 0.09 -0.04 2.98 3.01 1dxyA1 TYR 15 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1dxyA1 TYR 15 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.81 1dxyA1 PHE 16 H -0.06 0.49 -0.07 -0.55 8.34 8.14 1dxyA1 PHE 16 HA -0.00 0.03 0.31 -0.75 4.62 4.20 1dxyA1 PHE 16 HB2 -0.33 0.12 0.13 -0.04 3.15 3.03 1dxyA1 PHE 16 HB3 -0.07 0.02 -0.10 -0.04 3.06 2.86 1dxyA1 PHE 16 HD2 -0.26 -0.00 -0.19 -0.04 7.28 6.78 1dxyA1 PHE 16 HE2 -0.12 -0.04 -0.13 -0.04 7.38 7.05 1dxyA1 PHE 16 HZ -0.04 0.02 -0.16 -0.04 7.32 7.11 1dxyA1 LYS 17 H 0.11 0.52 -0.10 -0.55 8.42 8.40 1dxyA1 LYS 17 HA 0.19 0.07 0.35 -0.75 4.32 4.17 1dxyA1 LYS 17 HB2 0.07 0.06 0.13 -0.04 1.87 2.09 1dxyA1 LYS 17 HB3 0.10 -0.00 0.01 -0.04 1.79 1.85 1dxyA1 LYS 17 HG2 0.20 0.02 0.02 -0.04 1.46 1.65 1dxyA1 LYS 17 HG3 0.07 0.05 0.01 -0.04 1.46 1.55 1dxyA1 LYS 17 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.55 1dxyA1 LYS 17 HD3 0.07 0.02 -0.02 -0.04 1.68 1.71 1dxyA1 LYS 17 HE2 0.15 0.03 -0.01 -0.04 2.99 3.12 1dxyA1 LYS 17 HE3 0.19 -0.03 -0.05 -0.04 2.99 3.06 1dxyA1 GLN 18 H 0.16 0.53 -0.15 -0.55 8.47 8.46 1dxyA1 GLN 18 HA 0.14 0.00 0.38 -0.75 4.36 4.13 1dxyA1 GLN 18 HB2 0.18 0.08 0.16 -0.04 2.15 2.53 1dxyA1 GLN 18 HB3 0.39 0.03 0.15 -0.04 2.02 2.55 1dxyA1 GLN 18 HG2 0.24 -0.04 0.00 -0.04 2.40 2.56 1dxyA1 GLN 18 HG3 0.30 -0.01 -0.07 -0.04 2.39 2.56 1dxyA1 GLN 18 HE21 0.07 0.02 0.02 -0.04 6.97 7.04 1dxyA1 GLN 18 HE22 0.11 -0.02 0.05 -0.04 7.69 7.79 1dxyA1 TRP 19 H 0.32 0.70 -0.16 -0.55 7.97 8.28 1dxyA1 TRP 19 HA -0.16 -0.03 0.38 -0.75 4.62 4.06 1dxyA1 TRP 19 HB2 -0.67 -0.02 0.06 -0.04 3.23 2.55 1dxyA1 TRP 19 HB3 -0.11 0.12 0.05 -0.04 3.23 3.25 1dxyA1 TRP 19 HD1 -1.23 -0.05 -0.02 -0.04 7.22 5.88 1dxyA1 TRP 19 HE1 -0.13 0.01 -0.09 -0.04 10.20 9.94 1dxyA1 TRP 19 HE3 0.01 0.08 -0.39 -0.04 7.59 7.26 1dxyA1 TRP 19 HZ2 -0.01 0.03 -0.17 -0.04 7.44 7.25 1dxyA1 TRP 19 HZ3 0.04 0.06 -0.30 -0.04 7.13 6.88 1dxyA1 TRP 19 HH2 0.03 0.05 -0.15 -0.04 7.19 7.09 1dxyA1 ALA 20 H 0.30 0.43 -0.29 -0.55 8.40 8.30 1dxyA1 ALA 20 HA 0.05 0.04 0.36 -0.75 4.34 4.04 1dxyA1 ALA 20 HB3 0.18 0.04 0.12 -0.04 1.41 1.71 1dxyA1 LYS 21 H 0.06 0.39 -0.08 -0.55 8.42 8.24 1dxyA1 LYS 21 HA -0.01 0.04 0.38 -0.75 4.32 3.98 1dxyA1 LYS 21 HB2 0.05 0.06 0.21 -0.04 1.87 2.15 1dxyA1 LYS 21 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 1dxyA1 LYS 21 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 1dxyA1 LYS 21 HG3 0.06 0.10 0.06 -0.04 1.46 1.64 1dxyA1 LYS 21 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1dxyA1 LYS 21 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1dxyA1 LYS 21 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1dxyA1 LYS 21 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 1dxyA1 ASP 22 H -0.02 0.66 -0.00 -0.55 8.40 8.48 1dxyA1 ASP 22 HA -0.04 -0.03 0.30 -0.75 4.63 4.11 1dxyA1 ASP 22 HB2 -0.15 0.04 0.12 -0.04 2.71 2.69 1dxyA1 ASP 22 HB3 -0.04 -0.05 -0.02 -0.04 2.70 2.55 1dxyA1 THR 23 H -0.49 0.54 -0.17 -0.55 8.28 7.61 1dxyA1 THR 23 HA -0.27 0.17 0.96 -0.75 4.39 4.49 1dxyA1 THR 23 HB -0.52 -0.02 0.10 -0.04 4.32 3.84 1dxyA1 THR 23 HG23 -0.81 -0.03 -0.04 -0.04 1.22 0.31 1dxyA1 GLY 24 H -0.20 0.52 -0.08 -0.55 8.43 8.12 1dxyA1 GLY 24 HA2 -0.07 -0.02 0.37 -0.51 4.01 3.78 1dxyA1 GLY 24 HA3 -0.09 0.01 0.50 -0.51 4.01 3.92 1dxyA1 ASN 25 H -0.29 -0.07 -0.47 -0.55 8.53 7.15 1dxyA1 ASN 25 HA 0.00 0.21 0.53 -0.75 4.76 4.75 1dxyA1 ASN 25 HB2 -0.23 -0.14 -0.08 -0.04 2.88 2.39 1dxyA1 ASN 25 HB3 0.23 0.08 -0.03 -0.04 2.79 3.02 1dxyA1 ASN 25 HD21 -0.10 -0.02 -0.04 -0.04 7.03 6.83 1dxyA1 ASN 25 HD22 -0.75 -0.10 -0.07 -0.04 7.74 6.78 1dxyA1 THR 26 H 0.12 0.77 0.35 -0.55 8.28 8.97 1dxyA1 THR 26 HA 0.10 0.09 0.79 -0.75 4.39 4.62 1dxyA1 THR 26 HB 0.11 -0.09 0.21 -0.04 4.32 4.51 1dxyA1 THR 26 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.18 1dxyA1 LEU 27 H 0.15 0.25 0.14 -0.55 8.37 8.36 1dxyA1 LEU 27 HA 0.15 0.31 0.93 -0.75 4.35 4.99 1dxyA1 LEU 27 HB2 0.43 0.05 -0.26 -0.04 1.64 1.82 1dxyA1 LEU 27 HB3 0.25 -0.02 0.04 -0.04 1.64 1.88 1dxyA1 LEU 27 HG 0.23 0.00 -0.13 -0.04 1.64 1.70 1dxyA1 LEU 27 HD13 -0.09 -0.03 -0.39 -0.04 0.93 0.37 1dxyA1 LEU 27 HD23 -0.10 0.02 -0.19 -0.04 0.89 0.58 1dxyA1 GLU 28 H -0.04 0.70 0.35 -0.55 8.60 9.06 1dxyA1 GLU 28 HA -0.25 0.11 0.89 -0.75 4.29 4.29 1dxyA1 GLU 28 HB2 0.11 0.03 -0.02 -0.04 2.09 2.17 1dxyA1 GLU 28 HB3 -0.23 -0.01 0.17 -0.04 1.99 1.88 1dxyA1 GLU 28 HG2 -0.52 -0.00 -0.11 -0.04 2.34 1.67 1dxyA1 GLU 28 HG3 -0.22 -0.00 0.06 -0.04 2.34 2.13 1dxyA1 TYR 29 H -0.87 0.19 0.15 -0.55 8.29 7.21 1dxyA1 TYR 29 HA -0.55 0.25 1.18 -0.75 4.56 4.68 1dxyA1 TYR 29 HB2 -0.56 -0.04 -0.06 -0.04 3.06 2.37 1dxyA1 TYR 29 HB3 -0.85 0.01 -0.14 -0.04 2.98 1.95 1dxyA1 TYR 29 HD2 -0.18 0.02 -0.27 -0.04 7.15 6.67 1dxyA1 TYR 29 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 1dxyA1 HIS 30 H -0.14 0.62 0.33 -0.55 8.41 8.68 1dxyA1 HIS 30 HA -0.07 0.14 0.95 -0.75 4.63 4.89 1dxyA1 HIS 30 HB2 -0.05 0.07 0.10 -0.04 3.26 3.34 1dxyA1 HIS 30 HB3 0.17 -0.16 0.07 -0.04 3.20 3.24 1dxyA1 HIS 30 HD2 -0.54 0.05 -0.20 -0.04 6.97 6.24 1dxyA1 HIS 30 HE1 -0.55 0.01 -0.05 -0.04 7.75 7.12 1dxyA1 THR 31 H 0.12 0.17 0.18 -0.55 8.28 8.20 1dxyA1 THR 31 HA 0.08 0.25 0.44 -0.75 4.39 4.41 1dxyA1 THR 31 HB 0.04 -0.06 0.11 -0.04 4.32 4.38 1dxyA1 THR 31 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1dxyA1 GLU 32 H 0.17 0.03 -0.03 -0.55 8.60 8.22 1dxyA1 GLU 32 HA -0.24 0.05 0.48 -0.75 4.29 3.82 1dxyA1 GLU 32 HB2 0.32 0.01 0.04 -0.04 2.09 2.43 1dxyA1 GLU 32 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 1dxyA1 GLU 32 HG2 0.15 0.03 0.04 -0.04 2.34 2.53 1dxyA1 GLU 32 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1dxyA1 PHE 33 H -0.32 0.08 0.18 -0.55 8.34 7.72 1dxyA1 PHE 33 HA 0.04 0.10 0.56 -0.75 4.62 4.57 1dxyA1 PHE 33 HB2 -0.11 -0.02 -0.01 -0.04 3.15 2.97 1dxyA1 PHE 33 HB3 -0.16 0.01 0.06 -0.04 3.06 2.94 1dxyA1 PHE 33 HD2 -0.02 0.02 0.05 -0.04 7.28 7.29 1dxyA1 PHE 33 HE2 -0.01 0.07 0.08 -0.04 7.38 7.48 1dxyA1 PHE 33 HZ -0.01 0.01 0.05 -0.04 7.32 7.33 1dxyA1 LEU 34 H -0.10 0.15 0.04 -0.55 8.37 7.92 1dxyA1 LEU 34 HA -0.64 0.10 0.60 -0.75 4.35 3.66 1dxyA1 LEU 34 HB2 -0.70 0.04 -0.03 -0.04 1.64 0.90 1dxyA1 LEU 34 HB3 -0.35 -0.02 0.08 -0.04 1.64 1.31 1dxyA1 LEU 34 HG -0.38 -0.05 -0.30 -0.04 1.64 0.87 1dxyA1 LEU 34 HD13 -0.88 0.01 -0.14 -0.04 0.93 -0.12 1dxyA1 LEU 34 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 1dxyA1 ASP 35 H -0.37 0.14 0.17 -0.55 8.40 7.79 1dxyA1 ASP 35 HA -0.24 0.23 0.64 -0.75 4.63 4.51 1dxyA1 ASP 35 HB2 -0.16 -0.09 0.17 -0.04 2.71 2.59 1dxyA1 ASP 35 HB3 -0.16 0.16 -0.10 -0.04 2.70 2.56 1dxyA1 GLU 36 H -0.16 0.17 0.10 -0.55 8.60 8.16 1dxyA1 GLU 36 HA -0.18 0.13 0.24 -0.75 4.29 3.73 1dxyA1 GLU 36 HB2 -0.11 -0.00 0.09 -0.04 2.09 2.02 1dxyA1 GLU 36 HB3 -0.11 0.13 -0.00 -0.04 1.99 1.97 1dxyA1 GLU 36 HG2 -0.12 0.00 -0.08 -0.04 2.34 2.11 1dxyA1 GLU 36 HG3 -0.14 -0.11 -0.00 -0.04 2.34 2.05 1dxyA1 ASN 37 H -0.20 -0.03 -0.30 -0.55 8.53 7.46 1dxyA1 ASN 37 HA -0.17 0.21 0.52 -0.75 4.76 4.56 1dxyA1 ASN 37 HB2 -0.23 -0.09 0.09 -0.04 2.88 2.61 1dxyA1 ASN 37 HB3 -0.19 0.09 -0.01 -0.04 2.79 2.63 1dxyA1 ASN 37 HD21 -0.07 0.04 -0.01 -0.04 7.03 6.94 1dxyA1 ASN 37 HD22 -0.10 0.01 0.00 -0.04 7.74 7.61 1dxyA1 THR 38 H -0.43 -0.02 -0.03 -0.55 8.28 7.25 1dxyA1 THR 38 HA -1.52 0.13 0.36 -0.75 4.39 2.61 1dxyA1 THR 38 HB -0.75 0.06 0.02 -0.04 4.32 3.61 1dxyA1 THR 38 HG23 -0.75 -0.00 0.03 -0.04 1.22 0.46 1dxyA1 VAL 39 H -0.35 0.49 -0.29 -0.55 8.24 7.54 1dxyA1 VAL 39 HA -0.18 0.02 0.25 -0.75 4.13 3.46 1dxyA1 VAL 39 HB -0.25 -0.08 -0.04 -0.04 2.12 1.71 1dxyA1 VAL 39 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.66 1dxyA1 VAL 39 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 1dxyA1 GLU 40 H -0.20 0.35 -0.59 -0.55 8.60 7.61 1dxyA1 GLU 40 HA 0.18 0.08 0.33 -0.75 4.29 4.12 1dxyA1 GLU 40 HB2 -0.09 0.11 0.09 -0.04 2.09 2.16 1dxyA1 GLU 40 HB3 0.07 -0.02 0.07 -0.04 1.99 2.07 1dxyA1 GLU 40 HG2 0.17 -0.02 0.01 -0.04 2.34 2.46 1dxyA1 GLU 40 HG3 -0.03 0.09 0.08 -0.04 2.34 2.44 1dxyA1 TRP 41 H -0.05 0.54 -0.28 -0.55 7.97 7.64 1dxyA1 TRP 41 HA -0.02 0.07 0.45 -0.75 4.62 4.36 1dxyA1 TRP 41 HB2 -0.04 0.06 0.01 -0.04 3.23 3.22 1dxyA1 TRP 41 HB3 -0.14 -0.02 0.02 -0.04 3.23 3.05 1dxyA1 TRP 41 HD1 -0.04 0.04 -0.13 -0.04 7.22 7.04 1dxyA1 TRP 41 HE1 -0.06 -0.01 -0.04 -0.04 10.20 10.05 1dxyA1 TRP 41 HE3 -0.64 0.05 -0.06 -0.04 7.59 6.90 1dxyA1 TRP 41 HZ2 -0.07 -0.01 -0.02 -0.04 7.44 7.30 1dxyA1 TRP 41 HZ3 -0.21 -0.09 -0.02 -0.04 7.13 6.77 1dxyA1 TRP 41 HH2 -0.08 -0.07 0.01 -0.04 7.19 7.01 1dxyA1 ALA 42 H 0.20 0.34 -0.41 -0.55 8.40 7.99 1dxyA1 ALA 42 HA 0.17 0.07 0.39 -0.75 4.34 4.21 1dxyA1 ALA 42 HB3 0.23 0.02 -0.00 -0.04 1.41 1.61 1dxyA1 LYS 43 H -0.18 0.27 -0.51 -0.55 8.42 7.45 1dxyA1 LYS 43 HA -0.55 0.01 0.41 -0.75 4.32 3.43 1dxyA1 LYS 43 HB2 -0.98 -0.00 0.12 -0.04 1.87 0.96 1dxyA1 LYS 43 HB3 -0.22 0.02 0.11 -0.04 1.79 1.66 1dxyA1 LYS 43 HG2 -0.13 0.03 -0.17 -0.04 1.46 1.15 1dxyA1 LYS 43 HG3 -0.25 0.01 0.05 -0.04 1.46 1.23 1dxyA1 LYS 43 HD2 -0.09 -0.03 0.02 -0.04 1.69 1.55 1dxyA1 LYS 43 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.54 1dxyA1 LYS 43 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1dxyA1 LYS 43 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1dxyA1 GLY 44 H 0.01 0.21 0.26 -0.55 8.43 8.37 1dxyA1 GLY 44 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.82 1dxyA1 GLY 44 HA3 -0.12 0.10 0.63 -0.51 4.01 4.11 1dxyA1 PHE 45 H 0.28 0.57 -0.05 -0.55 8.34 8.58 1dxyA1 PHE 45 HA 0.05 0.09 0.78 -0.75 4.62 4.78 1dxyA1 PHE 45 HB2 0.09 0.11 0.04 -0.04 3.15 3.35 1dxyA1 PHE 45 HB3 0.09 -0.07 -0.00 -0.04 3.06 3.03 1dxyA1 PHE 45 HD2 0.05 -0.01 -0.47 -0.04 7.28 6.81 1dxyA1 PHE 45 HE2 0.01 0.07 -0.11 -0.04 7.38 7.31 1dxyA1 PHE 45 HZ -0.02 -0.07 -0.08 -0.04 7.32 7.11 1dxyA1 ASP 46 H 0.26 0.63 0.38 -0.55 8.40 9.12 1dxyA1 ASP 46 HA 0.16 0.17 0.70 -0.75 4.63 4.90 1dxyA1 ASP 46 HB2 0.18 0.08 0.19 -0.04 2.71 3.13 1dxyA1 ASP 46 HB3 0.17 -0.01 0.14 -0.04 2.70 2.96 1dxyA1 GLY 47 H 0.25 0.23 0.22 -0.55 8.43 8.59 1dxyA1 GLY 47 HA2 0.21 0.17 0.70 -0.51 4.01 4.59 1dxyA1 GLY 47 HA3 0.22 0.01 0.29 -0.51 4.01 4.02 1dxyA1 ILE 48 H 0.19 0.58 0.34 -0.55 8.25 8.81 1dxyA1 ILE 48 HA 0.13 0.30 1.12 -0.75 4.18 4.97 1dxyA1 ILE 48 HB 0.16 0.01 0.10 -0.04 1.89 2.12 1dxyA1 ILE 48 HG12 0.20 0.05 -0.13 -0.04 1.49 1.57 1dxyA1 ILE 48 HG13 0.17 0.03 -0.26 -0.04 1.21 1.11 1dxyA1 ILE 48 HG23 0.26 -0.03 -0.18 -0.04 0.93 0.94 1dxyA1 ILE 48 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 1dxyA1 ASN 49 H 0.13 0.64 0.43 -0.55 8.53 9.18 1dxyA1 ASN 49 HA 0.13 0.36 1.00 -0.75 4.76 5.49 1dxyA1 ASN 49 HB2 0.03 0.03 -0.15 -0.04 2.88 2.75 1dxyA1 ASN 49 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1dxyA1 ASN 49 HD21 0.05 -0.05 -0.24 -0.04 7.03 6.75 1dxyA1 ASN 49 HD22 0.06 0.06 -0.17 -0.04 7.74 7.65 1dxyA1 SER 50 H 0.16 0.57 0.39 -0.55 8.46 9.04 1dxyA1 SER 50 HA 0.23 0.29 0.76 -0.75 4.49 5.02 1dxyA1 SER 50 HB2 0.29 0.00 -0.24 -0.04 3.95 3.96 1dxyA1 SER 50 HB3 0.35 0.00 -0.11 -0.04 3.93 4.14 1dxyA1 LEU 51 H 0.19 0.33 -0.02 -0.55 8.37 8.32 1dxyA1 LEU 51 HA 0.09 -0.01 0.68 -0.75 4.35 4.35 1dxyA1 LEU 51 HB2 0.07 0.00 -0.08 -0.04 1.64 1.59 1dxyA1 LEU 51 HB3 0.12 0.15 0.08 -0.04 1.64 1.95 1dxyA1 LEU 51 HG -0.02 0.01 -0.18 -0.04 1.64 1.41 1dxyA1 LEU 51 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 1dxyA1 LEU 51 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1dxyA1 GLN 52 H 0.02 0.31 0.14 -0.55 8.47 8.38 1dxyA1 GLN 52 HA -0.43 0.09 0.48 -0.75 4.36 3.75 1dxyA1 GLN 52 HB2 -0.98 -0.14 0.14 -0.04 2.15 1.14 1dxyA1 GLN 52 HB3 -0.42 0.12 -0.10 -0.04 2.02 1.58 1dxyA1 GLN 52 HG2 -0.28 -0.09 -0.14 -0.04 2.40 1.86 1dxyA1 GLN 52 HG3 -0.53 0.31 -0.28 -0.04 2.39 1.85 1dxyA1 GLN 52 HE21 -0.69 0.40 0.03 -0.04 6.97 6.66 1dxyA1 GLN 52 HE22 -0.96 0.25 -0.37 -0.04 7.69 6.57 1dxyA1 THR 53 H -0.43 0.13 0.17 -0.55 8.28 7.60 1dxyA1 THR 53 HA -0.10 0.16 0.84 -0.75 4.39 4.53 1dxyA1 THR 53 HB -0.10 0.00 0.09 -0.04 4.32 4.26 1dxyA1 THR 53 HG23 -0.13 -0.01 -0.03 -0.04 1.22 1.01 1dxyA1 THR 54 H -0.45 -0.09 0.01 -0.55 8.28 7.21 1dxyA1 THR 54 HA -0.14 0.10 0.49 -0.75 4.39 4.09 1dxyA1 THR 54 HB -0.13 0.07 0.10 -0.04 4.32 4.32 1dxyA1 THR 54 HG23 -0.12 -0.02 0.05 -0.04 1.22 1.09 1dxyA1 PRO 55 HA -0.00 0.30 0.47 -0.51 4.44 4.69 1dxyA1 PRO 55 HB2 -0.05 -0.10 -0.02 -0.04 2.28 2.07 1dxyA1 PRO 55 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 1dxyA1 PRO 55 HG2 -0.04 0.02 0.07 -0.04 2.03 2.04 1dxyA1 PRO 55 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 1dxyA1 PRO 55 HD2 -0.09 0.06 0.18 -0.04 3.68 3.78 1dxyA1 PRO 55 HD3 -0.08 0.10 0.24 -0.04 3.65 3.88 1dxyA1 TYR 56 H 0.19 0.69 0.21 -0.55 8.29 8.84 1dxyA1 TYR 56 HA -0.15 0.17 0.71 -0.75 4.56 4.54 1dxyA1 TYR 56 HB2 0.12 -0.09 0.28 -0.04 3.06 3.33 1dxyA1 TYR 56 HB3 0.03 0.01 0.06 -0.04 2.98 3.04 1dxyA1 TYR 56 HD2 -0.08 0.04 -0.20 -0.04 7.15 6.88 1dxyA1 TYR 56 HE2 -0.03 0.02 -0.14 -0.04 6.85 6.66 1dxyA1 ALA 57 H -0.08 0.20 -0.14 -0.55 8.40 7.82 1dxyA1 ALA 57 HA 0.09 0.15 0.65 -0.75 4.34 4.48 1dxyA1 ALA 57 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1dxyA1 ALA 58 H 0.10 0.18 0.16 -0.55 8.40 8.30 1dxyA1 ALA 58 HA 0.35 0.10 0.31 -0.75 4.34 4.34 1dxyA1 ALA 58 HB3 0.13 0.04 0.11 -0.04 1.41 1.65 1dxyA1 GLY 59 H -0.01 0.03 -0.28 -0.55 8.43 7.63 1dxyA1 GLY 59 HA2 -0.08 0.12 0.30 -0.51 4.01 3.83 1dxyA1 GLY 59 HA3 -0.09 0.02 0.25 -0.51 4.01 3.68 1dxyA1 VAL 60 H -0.20 0.29 -0.31 -0.55 8.24 7.47 1dxyA1 VAL 60 HA -0.25 0.05 0.23 -0.75 4.13 3.41 1dxyA1 VAL 60 HB -0.59 0.15 -0.05 -0.04 2.12 1.59 1dxyA1 VAL 60 HG13 -0.42 0.02 -0.27 -0.04 0.97 0.26 1dxyA1 VAL 60 HG23 -0.27 0.00 -0.29 -0.04 0.95 0.35 1dxyA1 PHE 61 H -0.33 0.23 -0.26 -0.55 8.34 7.43 1dxyA1 PHE 61 HA -0.07 0.10 0.34 -0.75 4.62 4.24 1dxyA1 PHE 61 HB2 0.08 0.04 -0.08 -0.04 3.15 3.15 1dxyA1 PHE 61 HB3 0.09 0.11 -0.05 -0.04 3.06 3.17 1dxyA1 PHE 61 HD2 0.03 -0.00 -0.20 -0.04 7.28 7.07 1dxyA1 PHE 61 HE2 0.02 0.02 -0.17 -0.04 7.38 7.22 1dxyA1 PHE 61 HZ -0.04 -0.06 -0.14 -0.04 7.32 7.04 1dxyA1 GLU 62 H -0.30 0.32 -0.27 -0.55 8.60 7.80 1dxyA1 GLU 62 HA -1.56 0.09 0.37 -0.75 4.29 2.44 1dxyA1 GLU 62 HB2 -0.43 -0.03 0.04 -0.04 2.09 1.62 1dxyA1 GLU 62 HB3 -0.29 0.07 0.15 -0.04 1.99 1.89 1dxyA1 GLU 62 HG2 -0.28 0.03 -0.20 -0.04 2.34 1.85 1dxyA1 GLU 62 HG3 -0.32 0.03 -0.01 -0.04 2.34 2.00 1dxyA1 LYS 63 H -0.28 0.46 -0.07 -0.55 8.42 7.97 1dxyA1 LYS 63 HA -0.45 0.04 0.37 -0.75 4.32 3.53 1dxyA1 LYS 63 HB2 -0.20 0.04 0.02 -0.04 1.87 1.69 1dxyA1 LYS 63 HB3 -0.42 0.01 -0.04 -0.04 1.79 1.30 1dxyA1 LYS 63 HG2 -0.21 -0.01 -0.00 -0.04 1.46 1.19 1dxyA1 LYS 63 HG3 -0.19 0.06 0.07 -0.04 1.46 1.35 1dxyA1 LYS 63 HD2 -0.10 0.03 0.00 -0.04 1.69 1.59 1dxyA1 LYS 63 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 1dxyA1 LYS 63 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.86 1dxyA1 LYS 63 HE3 -0.10 -0.09 -0.01 -0.04 2.99 2.75 1dxyA1 MET 64 H -0.19 0.30 -0.42 -0.55 8.47 7.60 1dxyA1 MET 64 HA 0.05 0.00 0.34 -0.75 4.52 4.16 1dxyA1 MET 64 HB2 0.02 0.04 0.13 -0.04 2.15 2.30 1dxyA1 MET 64 HB3 0.06 0.25 -0.06 -0.04 2.03 2.24 1dxyA1 MET 64 HG2 0.08 -0.02 -0.07 -0.04 2.63 2.58 1dxyA1 MET 64 HG3 -0.05 0.06 -0.05 -0.04 2.56 2.48 1dxyA1 MET 64 HE3 0.12 0.03 -0.28 -0.04 2.10 1.93 1dxyA1 HIS 65 H -0.04 0.59 -0.04 -0.55 8.41 8.37 1dxyA1 HIS 65 HA -0.03 0.10 0.32 -0.75 4.63 4.27 1dxyA1 HIS 65 HB2 0.02 0.08 0.17 -0.04 3.26 3.49 1dxyA1 HIS 65 HB3 -0.21 0.05 0.18 -0.04 3.20 3.18 1dxyA1 HIS 65 HD2 0.24 -0.01 0.08 -0.04 6.97 7.23 1dxyA1 HIS 65 HE1 0.03 -0.06 -0.04 -0.04 7.75 7.64 1dxyA1 ALA 66 H -0.16 0.36 -0.38 -0.55 8.40 7.67 1dxyA1 ALA 66 HA 0.05 0.01 0.46 -0.75 4.34 4.11 1dxyA1 ALA 66 HB3 -0.29 0.00 0.08 -0.04 1.41 1.16 1dxyA1 TYR 67 H -0.24 0.47 -0.14 -0.55 8.29 7.83 1dxyA1 TYR 67 HA 0.04 0.07 0.66 -0.75 4.56 4.57 1dxyA1 TYR 67 HB2 0.05 0.04 0.04 -0.04 3.06 3.15 1dxyA1 TYR 67 HB3 0.06 -0.16 0.21 -0.04 2.98 3.05 1dxyA1 TYR 67 HD2 0.04 -0.00 -0.13 -0.04 7.15 7.02 1dxyA1 TYR 67 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.63 1dxyA1 GLY 68 H 0.05 0.33 -0.60 -0.55 8.43 7.66 1dxyA1 GLY 68 HA2 -0.03 0.05 0.24 -0.51 4.01 3.76 1dxyA1 GLY 68 HA3 0.04 0.01 0.36 -0.51 4.01 3.92 1dxyA1 ILE 69 H 0.09 0.31 -0.28 -0.55 8.25 7.82 1dxyA1 ILE 69 HA 0.07 0.15 0.58 -0.75 4.18 4.23 1dxyA1 ILE 69 HB 0.12 -0.11 0.06 -0.04 1.89 1.92 1dxyA1 ILE 69 HG12 0.19 0.30 -0.11 -0.04 1.49 1.82 1dxyA1 ILE 69 HG13 0.20 0.04 -0.18 -0.04 1.21 1.22 1dxyA1 ILE 69 HG23 0.14 -0.01 -0.24 -0.04 0.93 0.78 1dxyA1 ILE 69 HD13 0.27 -0.01 -0.13 -0.04 0.88 0.97 1dxyA1 LYS 70 H -0.13 0.25 0.23 -0.55 8.42 8.22 1dxyA1 LYS 70 HA -0.27 0.19 0.64 -0.75 4.32 4.13 1dxyA1 LYS 70 HB2 -0.84 -0.00 0.13 -0.04 1.87 1.11 1dxyA1 LYS 70 HB3 -0.81 -0.00 0.16 -0.04 1.79 1.10 1dxyA1 LYS 70 HG2 -0.26 0.04 -0.05 -0.04 1.46 1.15 1dxyA1 LYS 70 HG3 -0.19 0.18 -0.05 -0.04 1.46 1.36 1dxyA1 LYS 70 HD2 -0.16 -0.01 0.05 -0.04 1.69 1.53 1dxyA1 LYS 70 HD3 -0.24 -0.02 0.04 -0.04 1.68 1.42 1dxyA1 LYS 70 HE2 -0.14 -0.01 0.01 -0.04 2.99 2.82 1dxyA1 LYS 70 HE3 -0.08 0.07 0.04 -0.04 2.99 2.97 1dxyA1 PHE 71 H -0.01 0.17 0.01 -0.55 8.34 7.96 1dxyA1 PHE 71 HA -0.12 0.30 1.21 -0.75 4.62 5.25 1dxyA1 PHE 71 HB2 0.07 0.01 0.08 -0.04 3.15 3.26 1dxyA1 PHE 71 HB3 0.04 -0.02 -0.07 -0.04 3.06 2.97 1dxyA1 PHE 71 HD2 -0.54 0.04 -0.05 -0.04 7.28 6.69 1dxyA1 PHE 71 HE2 -0.25 0.04 -0.10 -0.04 7.38 7.03 1dxyA1 PHE 71 HZ -0.04 0.05 -0.06 -0.04 7.32 7.23 1dxyA1 LEU 72 H 0.17 0.77 0.36 -0.55 8.37 9.12 1dxyA1 LEU 72 HA 0.18 0.26 0.98 -0.75 4.35 5.01 1dxyA1 LEU 72 HB2 0.18 0.01 -0.13 -0.04 1.64 1.65 1dxyA1 LEU 72 HB3 0.15 0.01 0.02 -0.04 1.64 1.78 1dxyA1 LEU 72 HG 0.07 -0.01 -0.45 -0.04 1.64 1.21 1dxyA1 LEU 72 HD13 0.16 0.02 -0.18 -0.04 0.93 0.88 1dxyA1 LEU 72 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.64 1dxyA1 THR 73 H 0.16 0.66 0.39 -0.55 8.28 8.94 1dxyA1 THR 73 HA 0.15 0.15 1.14 -0.75 4.39 5.08 1dxyA1 THR 73 HB 0.13 0.06 0.06 -0.04 4.32 4.53 1dxyA1 THR 73 HG23 0.24 -0.02 -0.23 -0.04 1.22 1.18 1dxyA1 ILE 74 H 0.06 0.63 0.39 -0.55 8.25 8.79 1dxyA1 ILE 74 HA 0.09 0.27 1.13 -0.75 4.18 4.92 1dxyA1 ILE 74 HB 0.05 -0.15 0.14 -0.04 1.89 1.89 1dxyA1 ILE 74 HG12 0.00 0.15 0.10 -0.04 1.49 1.70 1dxyA1 ILE 74 HG13 0.03 0.01 0.03 -0.04 1.21 1.23 1dxyA1 ILE 74 HG23 -0.09 -0.00 -0.16 -0.04 0.93 0.64 1dxyA1 ILE 74 HD13 -0.02 -0.04 -0.19 -0.04 0.88 0.58 1dxyA1 ARG 75 H 0.07 0.46 0.35 -0.55 8.46 8.78 1dxyA1 ARG 75 HA 0.05 0.23 0.72 -0.75 4.34 4.58 1dxyA1 ARG 75 HB2 0.00 -0.08 0.03 -0.04 1.90 1.82 1dxyA1 ARG 75 HB3 -0.05 -0.06 0.03 -0.04 1.80 1.68 1dxyA1 ARG 75 HG2 0.05 0.08 -0.15 -0.04 1.67 1.60 1dxyA1 ARG 75 HG3 0.10 0.09 -0.14 -0.04 1.67 1.68 1dxyA1 ARG 75 HD2 -0.06 -0.04 -0.26 -0.04 3.22 2.82 1dxyA1 ARG 75 HD3 0.17 0.03 -0.16 -0.04 3.22 3.21 1dxyA1 ASN 76 H 0.03 0.05 -0.13 -0.55 8.53 7.94 1dxyA1 ASN 76 HA 0.05 0.25 0.90 -0.75 4.76 5.21 1dxyA1 ASN 76 HB2 0.00 -0.19 0.19 -0.04 2.88 2.85 1dxyA1 ASN 76 HB3 -0.10 0.04 -0.03 -0.04 2.79 2.66 1dxyA1 ASN 76 HD21 0.01 0.16 -0.01 -0.04 7.03 7.15 1dxyA1 ASN 76 HD22 -0.01 -0.13 0.04 -0.04 7.74 7.59 1dxyA1 VAL 77 H 0.12 0.03 0.15 -0.55 8.24 7.99 1dxyA1 VAL 77 HA 0.08 0.19 0.75 -0.75 4.13 4.40 1dxyA1 VAL 77 HB 0.08 -0.09 0.13 -0.04 2.12 2.19 1dxyA1 VAL 77 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1dxyA1 VAL 77 HG23 0.11 0.04 0.04 -0.04 0.95 1.10 1dxyA1 GLY 78 H 0.04 -0.00 0.11 -0.55 8.43 8.04 1dxyA1 GLY 78 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 1dxyA1 GLY 78 HA3 0.02 0.00 0.33 -0.51 4.01 3.86 1dxyA1 THR 79 H 0.01 0.10 0.20 -0.55 8.28 8.04 1dxyA1 THR 79 HA -0.02 0.26 0.84 -0.75 4.39 4.73 1dxyA1 THR 79 HB -0.03 0.02 0.12 -0.04 4.32 4.39 1dxyA1 THR 79 HG23 -0.03 0.06 -0.18 -0.04 1.22 1.03 1dxyA1 ASP 80 H 0.01 0.02 0.04 -0.55 8.40 7.93 1dxyA1 ASP 80 HA 0.01 0.16 0.39 -0.75 4.63 4.44 1dxyA1 ASP 80 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 1dxyA1 ASP 80 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 1dxyA1 ASN 81 H 0.06 0.07 -0.42 -0.55 8.53 7.69 1dxyA1 ASN 81 HA 0.05 0.16 0.63 -0.75 4.76 4.85 1dxyA1 ASN 81 HB2 0.05 -0.02 -0.15 -0.04 2.88 2.71 1dxyA1 ASN 81 HB3 0.02 0.00 -0.06 -0.04 2.79 2.71 1dxyA1 ASN 81 HD21 0.20 0.17 -0.10 -0.04 7.03 7.25 1dxyA1 ASN 81 HD22 -0.03 0.38 -0.59 -0.04 7.74 7.47 1dxyA1 ILE 82 H 0.06 0.42 -0.49 -0.55 8.25 7.69 1dxyA1 ILE 82 HA 0.26 0.13 0.97 -0.75 4.18 4.77 1dxyA1 ILE 82 HB -0.01 0.15 0.08 -0.04 1.89 2.07 1dxyA1 ILE 82 HG12 -0.48 0.03 -0.15 -0.04 1.49 0.85 1dxyA1 ILE 82 HG13 -0.04 -0.15 -0.28 -0.04 1.21 0.70 1dxyA1 ILE 82 HG23 0.05 -0.01 -0.33 -0.04 0.93 0.59 1dxyA1 ILE 82 HD13 -0.27 0.01 -0.08 -0.04 0.88 0.49 1dxyA1 ASP 83 H 0.31 0.68 0.18 -0.55 8.40 9.02 1dxyA1 ASP 83 HA 0.06 0.08 0.58 -0.75 4.63 4.59 1dxyA1 ASP 83 HB2 0.15 0.02 0.18 -0.04 2.71 3.02 1dxyA1 ASP 83 HB3 0.30 0.04 0.17 -0.04 2.70 3.18 1dxyA1 MET 84 H -0.02 0.44 0.20 -0.55 8.47 8.55 1dxyA1 MET 84 HA -0.18 0.11 0.31 -0.75 4.52 4.01 1dxyA1 MET 84 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.13 1dxyA1 MET 84 HB3 -0.07 0.06 -0.05 -0.04 2.03 1.93 1dxyA1 MET 84 HG2 -0.03 0.21 0.04 -0.04 2.63 2.81 1dxyA1 MET 84 HG3 -0.03 0.05 0.03 -0.04 2.56 2.56 1dxyA1 MET 84 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 1dxyA1 THR 85 H -0.04 0.09 -0.08 -0.55 8.28 7.69 1dxyA1 THR 85 HA -0.07 0.15 0.40 -0.75 4.39 4.12 1dxyA1 THR 85 HB -0.04 0.08 0.02 -0.04 4.32 4.33 1dxyA1 THR 85 HG23 -0.03 0.02 0.04 -0.04 1.22 1.21 1dxyA1 ALA 86 H -0.01 0.02 -0.26 -0.55 8.40 7.59 1dxyA1 ALA 86 HA -0.01 0.09 0.31 -0.75 4.34 3.97 1dxyA1 ALA 86 HB3 0.22 0.03 0.07 -0.04 1.41 1.69 1dxyA1 MET 87 H -0.33 0.36 -0.33 -0.55 8.47 7.62 1dxyA1 MET 87 HA -0.61 0.01 0.37 -0.75 4.52 3.54 1dxyA1 MET 87 HB2 -1.51 -0.04 -0.02 -0.04 2.15 0.55 1dxyA1 MET 87 HB3 -0.46 0.08 0.11 -0.04 2.03 1.73 1dxyA1 MET 87 HG2 -0.32 0.30 -0.23 -0.04 2.63 2.35 1dxyA1 MET 87 HG3 -0.70 -0.06 -0.14 -0.04 2.56 1.62 1dxyA1 MET 87 HE3 -0.14 0.03 -0.06 -0.04 2.10 1.90 1dxyA1 LYS 88 H -0.17 0.61 -0.02 -0.55 8.42 8.28 1dxyA1 LYS 88 HA -0.10 0.12 0.43 -0.75 4.32 4.00 1dxyA1 LYS 88 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.83 1dxyA1 LYS 88 HB3 -0.09 -0.00 0.15 -0.04 1.79 1.80 1dxyA1 LYS 88 HG2 -0.07 0.02 -0.11 -0.04 1.46 1.26 1dxyA1 LYS 88 HG3 -0.06 0.03 0.06 -0.04 1.46 1.44 1dxyA1 LYS 88 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 1dxyA1 LYS 88 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.52 1dxyA1 LYS 88 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.89 1dxyA1 LYS 88 HE3 -0.04 0.03 0.01 -0.04 2.99 2.94 1dxyA1 GLN 89 H -0.13 0.48 -0.21 -0.55 8.47 8.07 1dxyA1 GLN 89 HA -0.15 -0.00 0.32 -0.75 4.36 3.77 1dxyA1 GLN 89 HB2 -0.19 -0.03 0.09 -0.04 2.15 1.98 1dxyA1 GLN 89 HB3 -0.33 0.13 0.16 -0.04 2.02 1.94 1dxyA1 GLN 89 HG2 -0.59 0.07 -0.21 -0.04 2.40 1.62 1dxyA1 GLN 89 HG3 -0.26 -0.04 0.01 -0.04 2.39 2.06 1dxyA1 GLN 89 HE21 -0.12 -0.08 -0.03 -0.04 6.97 6.70 1dxyA1 GLN 89 HE22 -0.15 -0.01 -0.06 -0.04 7.69 7.43 1dxyA1 TYR 90 H -0.01 0.39 -0.24 -0.55 8.29 7.87 1dxyA1 TYR 90 HA 0.17 0.11 0.68 -0.75 4.56 4.77 1dxyA1 TYR 90 HB2 0.09 -0.00 0.03 -0.04 3.06 3.13 1dxyA1 TYR 90 HB3 0.23 0.03 0.14 -0.04 2.98 3.33 1dxyA1 TYR 90 HD2 -0.10 0.12 -0.04 -0.04 7.15 7.09 1dxyA1 TYR 90 HE2 -0.08 -0.07 -0.04 -0.04 6.85 6.61 1dxyA1 GLY 91 H -0.01 0.42 -0.60 -0.55 8.43 7.69 1dxyA1 GLY 91 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 1dxyA1 GLY 91 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 1dxyA1 ILE 92 H -0.06 0.46 -0.11 -0.55 8.25 7.99 1dxyA1 ILE 92 HA -0.16 0.31 0.77 -0.75 4.18 4.34 1dxyA1 ILE 92 HB -0.11 -0.17 -0.01 -0.04 1.89 1.55 1dxyA1 ILE 92 HG12 0.13 0.00 -0.19 -0.04 1.49 1.39 1dxyA1 ILE 92 HG13 0.30 -0.19 -0.05 -0.04 1.21 1.22 1dxyA1 ILE 92 HG23 0.09 -0.01 -0.25 -0.04 0.93 0.72 1dxyA1 ILE 92 HD13 0.01 0.05 -0.14 -0.04 0.88 0.76 1dxyA1 ARG 93 H -0.26 0.74 0.40 -0.55 8.46 8.78 1dxyA1 ARG 93 HA -0.09 0.14 0.99 -0.75 4.34 4.62 1dxyA1 ARG 93 HB2 -0.26 0.07 0.11 -0.04 1.90 1.78 1dxyA1 ARG 93 HB3 -0.30 -0.05 0.04 -0.04 1.80 1.45 1dxyA1 ARG 93 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 1dxyA1 ARG 93 HG3 -0.12 0.06 -0.35 -0.04 1.67 1.22 1dxyA1 ARG 93 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.10 1dxyA1 ARG 93 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.18 1dxyA1 LEU 94 H 0.04 0.23 0.24 -0.55 8.37 8.34 1dxyA1 LEU 94 HA 0.19 0.55 1.09 -0.75 4.35 5.43 1dxyA1 LEU 94 HB2 0.01 0.01 -0.15 -0.04 1.64 1.46 1dxyA1 LEU 94 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 1dxyA1 LEU 94 HG 0.03 0.01 -0.20 -0.04 1.64 1.43 1dxyA1 LEU 94 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.75 1dxyA1 LEU 94 HD23 -0.05 -0.04 -0.12 -0.04 0.89 0.64 1dxyA1 SER 95 H 0.19 0.45 0.42 -0.55 8.46 8.98 1dxyA1 SER 95 HA 0.01 0.21 0.74 -0.75 4.49 4.69 1dxyA1 SER 95 HB2 -0.38 -0.01 -0.11 -0.04 3.95 3.40 1dxyA1 SER 95 HB3 -0.18 0.00 -0.21 -0.04 3.93 3.51 1dxyA1 ASN 96 H -0.09 0.35 0.21 -0.55 8.53 8.45 1dxyA1 ASN 96 HA 0.02 0.21 0.87 -0.75 4.76 5.11 1dxyA1 ASN 96 HB2 0.03 0.20 0.22 -0.04 2.88 3.29 1dxyA1 ASN 96 HB3 0.00 -0.06 -0.04 -0.04 2.79 2.65 1dxyA1 ASN 96 HD21 0.01 -0.10 -0.02 -0.04 7.03 6.88 1dxyA1 ASN 96 HD22 0.02 0.39 0.10 -0.04 7.74 8.21 1dxyA1 VAL 97 H 0.10 0.58 -0.05 -0.55 8.24 8.32 1dxyA1 VAL 97 HA 0.18 0.16 0.72 -0.75 4.13 4.44 1dxyA1 VAL 97 HB 0.28 0.05 -0.00 -0.04 2.12 2.41 1dxyA1 VAL 97 HG13 0.42 -0.06 -0.12 -0.04 0.97 1.17 1dxyA1 VAL 97 HG23 0.23 0.10 -0.14 -0.04 0.95 1.10 1dxyA1 PRO 98 HA 0.01 0.04 0.52 -0.51 4.44 4.49 1dxyA1 PRO 98 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.26 1dxyA1 PRO 98 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1dxyA1 PRO 98 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.95 1dxyA1 PRO 98 HG3 -0.00 0.11 -0.00 -0.04 2.03 2.10 1dxyA1 PRO 98 HD2 0.04 0.16 0.08 -0.04 3.68 3.92 1dxyA1 PRO 98 HD3 -0.02 0.18 -0.22 -0.04 3.65 3.55 1dxyA1 ALA 99 H -0.01 0.19 -0.37 -0.55 8.40 7.66 1dxyA1 ALA 99 HA -0.32 0.11 0.74 -0.75 4.34 4.12 1dxyA1 ALA 99 HB3 -0.40 0.02 -0.03 -0.04 1.41 0.96 1dxyA1 TYR 100 H -0.43 0.23 -0.19 -0.55 8.29 7.36 1dxyA1 TYR 100 HA 0.17 0.12 0.33 -0.75 4.56 4.43 1dxyA1 TYR 100 HB2 -0.04 0.07 0.02 -0.04 3.06 3.07 1dxyA1 TYR 100 HB3 0.03 0.11 -0.03 -0.04 2.98 3.05 1dxyA1 TYR 100 HD2 0.07 0.10 -0.01 -0.04 7.15 7.26 1dxyA1 TYR 100 HE2 0.10 -0.07 0.02 -0.04 6.85 6.86 1dxyA1 SER 101 H -0.27 0.05 -0.33 -0.55 8.46 7.36 1dxyA1 SER 101 HA 0.03 0.24 0.37 -0.75 4.49 4.38 1dxyA1 SER 101 HB2 0.10 0.27 -0.14 -0.04 3.95 4.13 1dxyA1 SER 101 HB3 0.18 -0.04 0.10 -0.04 3.93 4.13 1dxyA1 PRO 102 HA -0.05 0.06 0.51 -0.51 4.44 4.44 1dxyA1 PRO 102 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.31 1dxyA1 PRO 102 HB3 -0.03 -0.01 -0.13 -0.04 2.02 1.81 1dxyA1 PRO 102 HG2 -0.06 0.15 -0.01 -0.04 2.03 2.07 1dxyA1 PRO 102 HG3 -0.14 -0.00 -0.02 -0.04 2.03 1.83 1dxyA1 PRO 102 HD2 -0.01 0.17 0.09 -0.04 3.68 3.89 1dxyA1 PRO 102 HD3 -0.06 0.28 -0.19 -0.04 3.65 3.64 1dxyA1 ALA 103 H 0.00 0.18 -0.23 -0.55 8.40 7.81 1dxyA1 ALA 103 HA -0.01 0.09 0.29 -0.75 4.34 3.96 1dxyA1 ALA 103 HB3 0.01 0.05 0.02 -0.04 1.41 1.44 1dxyA1 ALA 104 H 0.05 0.12 -0.30 -0.55 8.40 7.72 1dxyA1 ALA 104 HA 0.06 0.05 0.31 -0.75 4.34 4.00 1dxyA1 ALA 104 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 1dxyA1 ILE 105 H 0.07 0.21 -0.29 -0.55 8.25 7.69 1dxyA1 ILE 105 HA 0.16 0.15 0.38 -0.75 4.18 4.11 1dxyA1 ILE 105 HB 0.06 0.05 0.11 -0.04 1.89 2.07 1dxyA1 ILE 105 HG12 0.15 0.03 -0.08 -0.04 1.49 1.55 1dxyA1 ILE 105 HG13 0.16 0.02 -0.54 -0.04 1.21 0.81 1dxyA1 ILE 105 HG23 0.19 -0.01 -0.11 -0.04 0.93 0.95 1dxyA1 ILE 105 HD13 0.12 0.02 -0.01 -0.04 0.88 0.97 1dxyA1 ALA 106 H 0.01 0.58 0.00 -0.55 8.40 8.45 1dxyA1 ALA 106 HA -0.00 0.01 0.38 -0.75 4.34 3.97 1dxyA1 ALA 106 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 1dxyA1 GLU 107 H 0.03 0.76 -0.18 -0.55 8.60 8.68 1dxyA1 GLU 107 HA -0.02 0.03 0.36 -0.75 4.29 3.90 1dxyA1 GLU 107 HB2 0.05 0.12 0.11 -0.04 2.09 2.32 1dxyA1 GLU 107 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 1dxyA1 GLU 107 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.27 1dxyA1 GLU 107 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1dxyA1 PHE 108 H 0.21 0.44 -0.24 -0.55 8.34 8.20 1dxyA1 PHE 108 HA 0.01 0.04 0.42 -0.75 4.62 4.34 1dxyA1 PHE 108 HB2 0.04 0.23 0.20 -0.04 3.15 3.58 1dxyA1 PHE 108 HB3 0.06 0.02 0.15 -0.04 3.06 3.25 1dxyA1 PHE 108 HD2 0.03 0.04 -0.13 -0.04 7.28 7.18 1dxyA1 PHE 108 HE2 0.02 0.02 -0.13 -0.04 7.38 7.25 1dxyA1 PHE 108 HZ 0.00 0.05 -0.13 -0.04 7.32 7.20 1dxyA1 ALA 109 H 0.17 0.54 -0.17 -0.55 8.40 8.39 1dxyA1 ALA 109 HA 0.10 -0.05 0.38 -0.75 4.34 4.02 1dxyA1 ALA 109 HB3 0.20 0.03 0.05 -0.04 1.41 1.64 1dxyA1 LEU 110 H -0.08 0.49 -0.21 -0.55 8.37 8.03 1dxyA1 LEU 110 HA -0.15 0.02 0.42 -0.75 4.35 3.88 1dxyA1 LEU 110 HB2 -0.13 0.08 0.15 -0.04 1.64 1.70 1dxyA1 LEU 110 HB3 -0.11 -0.00 -0.08 -0.04 1.64 1.41 1dxyA1 LEU 110 HG -0.19 -0.00 -0.08 -0.04 1.64 1.33 1dxyA1 LEU 110 HD13 -0.46 0.00 -0.07 -0.04 0.93 0.36 1dxyA1 LEU 110 HD23 -0.85 0.02 -0.09 -0.04 0.89 -0.07 1dxyA1 THR 111 H -0.14 0.52 -0.19 -0.55 8.28 7.93 1dxyA1 THR 111 HA -0.08 0.01 0.37 -0.75 4.39 3.94 1dxyA1 THR 111 HB -0.54 0.11 0.20 -0.04 4.32 4.05 1dxyA1 THR 111 HG23 -0.18 -0.02 -0.08 -0.04 1.22 0.90 1dxyA1 ASP 112 H -0.31 0.57 -0.11 -0.55 8.40 8.00 1dxyA1 ASP 112 HA -0.24 0.03 0.35 -0.75 4.63 4.02 1dxyA1 ASP 112 HB2 -0.12 0.09 0.10 -0.04 2.71 2.73 1dxyA1 ASP 112 HB3 -0.09 -0.03 -0.06 -0.04 2.70 2.48 1dxyA1 THR 113 H -0.03 0.48 -0.29 -0.55 8.28 7.89 1dxyA1 THR 113 HA 0.03 0.02 0.35 -0.75 4.39 4.03 1dxyA1 THR 113 HB 0.04 0.09 0.14 -0.04 4.32 4.55 1dxyA1 THR 113 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.11 1dxyA1 LEU 114 H -0.03 0.64 -0.06 -0.55 8.37 8.37 1dxyA1 LEU 114 HA -0.02 0.03 0.45 -0.75 4.35 4.06 1dxyA1 LEU 114 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 1dxyA1 LEU 114 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1dxyA1 LEU 114 HG -0.17 0.06 0.07 -0.04 1.64 1.56 1dxyA1 LEU 114 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1dxyA1 LEU 114 HD23 -0.13 -0.01 0.03 -0.04 0.89 0.74 1dxyA1 TYR 115 H 0.10 0.56 -0.14 -0.55 8.29 8.26 1dxyA1 TYR 115 HA -0.04 -0.01 0.34 -0.75 4.56 4.09 1dxyA1 TYR 115 HB2 -0.07 0.05 0.11 -0.04 3.06 3.11 1dxyA1 TYR 115 HB3 -0.08 0.12 0.15 -0.04 2.98 3.13 1dxyA1 TYR 115 HD2 -0.05 0.06 -0.25 -0.04 7.15 6.87 1dxyA1 TYR 115 HE2 -0.04 0.08 -0.08 -0.04 6.85 6.77 1dxyA1 LEU 116 H 0.14 0.50 -0.30 -0.55 8.37 8.16 1dxyA1 LEU 116 HA 0.10 -0.01 0.55 -0.75 4.35 4.23 1dxyA1 LEU 116 HB2 0.05 0.09 0.05 -0.04 1.64 1.79 1dxyA1 LEU 116 HB3 0.04 0.03 -0.08 -0.04 1.64 1.59 1dxyA1 LEU 116 HG 0.11 0.04 -0.05 -0.04 1.64 1.70 1dxyA1 LEU 116 HD13 0.01 -0.03 -0.40 -0.04 0.93 0.47 1dxyA1 LEU 116 HD23 0.10 -0.00 -0.15 -0.04 0.89 0.80 1dxyA1 LEU 117 H 0.02 0.60 -0.00 -0.55 8.37 8.44 1dxyA1 LEU 117 HA 0.00 0.09 0.48 -0.75 4.35 4.17 1dxyA1 LEU 117 HB2 -0.00 0.01 0.19 -0.04 1.64 1.79 1dxyA1 LEU 117 HB3 -0.00 0.07 0.07 -0.04 1.64 1.75 1dxyA1 LEU 117 HG 0.00 0.11 0.02 -0.04 1.64 1.73 1dxyA1 LEU 117 HD13 -0.02 -0.04 -0.17 -0.04 0.93 0.65 1dxyA1 LEU 117 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 1dxyA1 ARG 118 H -0.02 0.42 -0.33 -0.55 8.46 7.97 1dxyA1 ARG 118 HA -0.01 0.11 0.82 -0.75 4.34 4.50 1dxyA1 ARG 118 HB2 -0.06 0.00 0.07 -0.04 1.90 1.87 1dxyA1 ARG 118 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.84 1dxyA1 ARG 118 HG2 -0.00 0.09 0.02 -0.04 1.67 1.74 1dxyA1 ARG 118 HG3 -0.00 -0.08 0.00 -0.04 1.67 1.55 1dxyA1 ARG 118 HD2 0.00 0.07 -0.17 -0.04 3.22 3.08 1dxyA1 ARG 118 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1dxyA1 ASN 119 H -0.05 0.41 -0.45 -0.55 8.53 7.89 1dxyA1 ASN 119 HA -0.12 0.04 0.38 -0.75 4.76 4.30 1dxyA1 ASN 119 HB2 -0.01 0.24 -0.07 -0.04 2.88 2.99 1dxyA1 ASN 119 HB3 -0.23 -0.20 0.23 -0.04 2.79 2.54 1dxyA1 ASN 119 HD21 0.04 0.10 -0.14 -0.04 7.03 6.99 1dxyA1 ASN 119 HD22 0.06 0.22 -0.45 -0.04 7.74 7.54 1dxyA1 MET 120 H -0.34 0.67 -0.04 -0.55 8.47 8.21 1dxyA1 MET 120 HA -0.27 0.09 0.32 -0.75 4.52 3.90 1dxyA1 MET 120 HB2 -0.43 0.06 0.12 -0.04 2.15 1.85 1dxyA1 MET 120 HB3 -1.69 -0.04 0.09 -0.04 2.03 0.35 1dxyA1 MET 120 HG2 -0.27 -0.03 0.00 -0.04 2.63 2.29 1dxyA1 MET 120 HG3 -0.39 -0.04 -0.07 -0.04 2.56 2.02 1dxyA1 MET 120 HE3 -0.07 0.00 -0.01 -0.04 2.10 1.99 1dxyA1 GLY 121 H -0.48 0.18 -0.19 -0.55 8.43 7.39 1dxyA1 GLY 121 HA2 -0.09 -0.01 0.46 -0.51 4.01 3.86 1dxyA1 GLY 121 HA3 -0.02 0.35 0.38 -0.51 4.01 4.21 1dxyA1 LYS 122 H -0.27 0.21 -0.17 -0.55 8.42 7.63 1dxyA1 LYS 122 HA -0.30 0.00 0.47 -0.75 4.32 3.75 1dxyA1 LYS 122 HB2 -0.80 0.20 0.15 -0.04 1.87 1.38 1dxyA1 LYS 122 HB3 -1.66 -0.02 0.02 -0.04 1.79 0.09 1dxyA1 LYS 122 HG2 -0.40 -0.07 -0.03 -0.04 1.46 0.93 1dxyA1 LYS 122 HG3 -0.34 -0.01 -0.04 -0.04 1.46 1.03 1dxyA1 LYS 122 HD2 -0.58 0.07 0.03 -0.04 1.69 1.17 1dxyA1 LYS 122 HD3 -0.81 -0.02 0.00 -0.04 1.68 0.81 1dxyA1 LYS 122 HE2 -0.19 -0.08 -0.01 -0.04 2.99 2.68 1dxyA1 LYS 122 HE3 -0.17 0.02 0.01 -0.04 2.99 2.81 1dxyA1 VAL 123 H -0.19 0.55 -0.08 -0.55 8.24 7.98 1dxyA1 VAL 123 HA 0.10 0.07 0.50 -0.75 4.13 4.05 1dxyA1 VAL 123 HB -0.10 0.03 0.19 -0.04 2.12 2.19 1dxyA1 VAL 123 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 1dxyA1 VAL 123 HG23 0.04 0.13 0.11 -0.04 0.95 1.19 1dxyA1 GLN 124 H -0.11 0.72 0.01 -0.55 8.47 8.54 1dxyA1 GLN 124 HA -0.02 -0.03 0.46 -0.75 4.36 4.02 1dxyA1 GLN 124 HB2 -0.04 0.11 0.18 -0.04 2.15 2.35 1dxyA1 GLN 124 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 1dxyA1 GLN 124 HG2 -0.10 0.23 0.13 -0.04 2.40 2.62 1dxyA1 GLN 124 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 1dxyA1 GLN 124 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1dxyA1 GLN 124 HE22 -0.06 0.05 0.00 -0.04 7.69 7.64 1dxyA1 ALA 125 H -0.06 0.60 -0.18 -0.55 8.40 8.21 1dxyA1 ALA 125 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 1dxyA1 ALA 125 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 1dxyA1 GLN 126 H 0.02 0.54 -0.19 -0.55 8.47 8.30 1dxyA1 GLN 126 HA 0.05 0.02 0.44 -0.75 4.36 4.11 1dxyA1 GLN 126 HB2 0.11 0.15 0.13 -0.04 2.15 2.50 1dxyA1 GLN 126 HB3 0.07 -0.03 -0.01 -0.04 2.02 2.01 1dxyA1 GLN 126 HG2 0.17 0.19 0.04 -0.04 2.40 2.76 1dxyA1 GLN 126 HG3 0.33 0.01 -0.23 -0.04 2.39 2.46 1dxyA1 GLN 126 HE21 0.08 -0.03 -0.03 -0.04 6.97 6.94 1dxyA1 GLN 126 HE22 0.12 0.05 -0.03 -0.04 7.69 7.78 1dxyA1 LEU 127 H 0.02 0.56 -0.11 -0.55 8.37 8.29 1dxyA1 LEU 127 HA 0.05 -0.05 0.30 -0.75 4.35 3.90 1dxyA1 LEU 127 HB2 0.01 0.09 0.15 -0.04 1.64 1.86 1dxyA1 LEU 127 HB3 0.05 -0.06 -0.00 -0.04 1.64 1.58 1dxyA1 LEU 127 HG -0.03 0.23 0.03 -0.04 1.64 1.84 1dxyA1 LEU 127 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1dxyA1 LEU 127 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.73 1dxyA1 GLN 128 H 0.02 0.64 -0.11 -0.55 8.47 8.47 1dxyA1 GLN 128 HA 0.02 0.00 0.40 -0.75 4.36 4.03 1dxyA1 GLN 128 HB2 0.01 0.14 0.15 -0.04 2.15 2.41 1dxyA1 GLN 128 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1dxyA1 GLN 128 HG2 0.01 0.16 0.10 -0.04 2.40 2.63 1dxyA1 GLN 128 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1dxyA1 GLN 128 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.91 1dxyA1 GLN 128 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1dxyA1 ALA 129 H 0.02 0.35 -0.39 -0.55 8.40 7.84 1dxyA1 ALA 129 HA 0.02 0.05 0.51 -0.75 4.34 4.16 1dxyA1 ALA 129 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 1dxyA1 GLY 130 H 0.04 0.45 -0.70 -0.55 8.43 7.68 1dxyA1 GLY 130 HA2 0.05 0.04 0.31 -0.51 4.01 3.89 1dxyA1 GLY 130 HA3 0.03 0.04 0.50 -0.51 4.01 4.07 1dxyA1 ASP 131 H 0.05 0.70 -0.11 -0.55 8.40 8.49 1dxyA1 ASP 131 HA 0.06 0.16 1.00 -0.75 4.63 5.09 1dxyA1 ASP 131 HB2 0.03 0.12 -0.05 -0.04 2.71 2.77 1dxyA1 ASP 131 HB3 0.04 0.01 0.17 -0.04 2.70 2.87 1dxyA1 TYR 132 H 0.17 0.31 -0.06 -0.55 8.29 8.16 1dxyA1 TYR 132 HA 0.01 0.09 0.25 -0.75 4.56 4.16 1dxyA1 TYR 132 HB2 0.00 0.05 0.06 -0.04 3.06 3.13 1dxyA1 TYR 132 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.97 1dxyA1 TYR 132 HD2 -0.00 0.00 -0.15 -0.04 7.15 6.96 1dxyA1 TYR 132 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 1dxyA1 GLU 133 H 0.11 0.08 -0.16 -0.55 8.60 8.08 1dxyA1 GLU 133 HA 0.04 0.13 0.43 -0.75 4.29 4.14 1dxyA1 GLU 133 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 1dxyA1 GLU 133 HB3 0.00 0.06 -0.03 -0.04 1.99 1.98 1dxyA1 GLU 133 HG2 0.09 0.04 -0.00 -0.04 2.34 2.43 1dxyA1 GLU 133 HG3 0.09 -0.06 0.03 -0.04 2.34 2.37 1dxyA1 LYS 134 H -0.01 0.07 -0.20 -0.55 8.42 7.72 1dxyA1 LYS 134 HA -0.15 0.09 0.37 -0.75 4.32 3.87 1dxyA1 LYS 134 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 1dxyA1 LYS 134 HB3 0.01 0.09 0.05 -0.04 1.79 1.90 1dxyA1 LYS 134 HG2 0.02 0.03 -0.05 -0.04 1.46 1.41 1dxyA1 LYS 134 HG3 -0.15 0.00 0.07 -0.04 1.46 1.34 1dxyA1 LYS 134 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1dxyA1 LYS 134 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 1dxyA1 LYS 134 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 1dxyA1 LYS 134 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1dxyA1 ALA 135 H -0.05 0.37 -0.36 -0.55 8.40 7.81 1dxyA1 ALA 135 HA 0.16 0.04 0.33 -0.75 4.34 4.12 1dxyA1 ALA 135 HB3 -0.10 0.02 0.03 -0.04 1.41 1.32 1dxyA1 GLY 136 H -0.18 0.36 -0.64 -0.55 8.43 7.43 1dxyA1 GLY 136 HA2 -0.11 0.14 0.75 -0.51 4.01 4.28 1dxyA1 GLY 136 HA3 -0.15 -0.02 0.32 -0.51 4.01 3.65 1dxyA1 THR 137 H -0.52 0.43 -0.29 -0.55 8.28 7.36 1dxyA1 THR 137 HA -0.22 0.21 1.00 -0.75 4.39 4.63 1dxyA1 THR 137 HB -0.30 -0.06 0.18 -0.04 4.32 4.10 1dxyA1 THR 137 HG23 -0.19 0.01 -0.09 -0.04 1.22 0.91 1dxyA1 PHE 138 H -0.18 0.18 -0.22 -0.55 8.34 7.57 1dxyA1 PHE 138 HA -0.03 0.16 0.82 -0.75 4.62 4.82 1dxyA1 PHE 138 HB2 -0.05 0.04 0.14 -0.04 3.15 3.24 1dxyA1 PHE 138 HB3 -0.04 0.05 0.03 -0.04 3.06 3.05 1dxyA1 PHE 138 HD2 -0.05 0.09 -0.05 -0.04 7.28 7.23 1dxyA1 PHE 138 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1dxyA1 PHE 138 HZ -0.03 -0.05 -0.07 -0.04 7.32 7.12 1dxyA1 ILE 139 H 0.02 0.17 -0.04 -0.55 8.25 7.85 1dxyA1 ILE 139 HA 0.01 -0.05 0.23 -0.75 4.18 3.62 1dxyA1 ILE 139 HB -0.01 -0.03 0.08 -0.04 1.89 1.90 1dxyA1 ILE 139 HG12 0.01 0.24 -0.01 -0.04 1.49 1.68 1dxyA1 ILE 139 HG13 0.00 -0.08 0.07 -0.04 1.21 1.16 1dxyA1 ILE 139 HG23 0.02 0.01 0.02 -0.04 0.93 0.93 1dxyA1 ILE 139 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 1dxyA1 GLY 140 H 0.02 -0.03 0.16 -0.55 8.43 8.03 1dxyA1 GLY 140 HA2 0.02 0.31 0.86 -0.51 4.01 4.68 1dxyA1 GLY 140 HA3 0.01 -0.06 0.46 -0.51 4.01 3.91 1dxyA1 LYS 141 H 0.01 0.48 0.24 -0.55 8.42 8.60 1dxyA1 LYS 141 HA 0.02 0.13 0.84 -0.75 4.32 4.55 1dxyA1 LYS 141 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1dxyA1 LYS 141 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.71 1dxyA1 LYS 141 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 1dxyA1 LYS 141 HG3 0.01 0.17 -0.38 -0.04 1.46 1.22 1dxyA1 LYS 141 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 1dxyA1 LYS 141 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1dxyA1 LYS 141 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1dxyA1 LYS 141 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.87 1dxyA1 GLU 142 H 0.02 0.20 0.11 -0.55 8.60 8.39 1dxyA1 GLU 142 HA 0.05 0.13 0.78 -0.75 4.29 4.49 1dxyA1 GLU 142 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 1dxyA1 GLU 142 HB3 0.07 -0.06 0.01 -0.04 1.99 1.96 1dxyA1 GLU 142 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 1dxyA1 GLU 142 HG3 0.03 0.01 -0.11 -0.04 2.34 2.23 1dxyA1 LEU 143 H 0.04 0.20 0.16 -0.55 8.37 8.22 1dxyA1 LEU 143 HA -0.01 0.09 0.36 -0.75 4.35 4.04 1dxyA1 LEU 143 HB2 -0.14 0.02 0.10 -0.04 1.64 1.58 1dxyA1 LEU 143 HB3 -0.08 0.00 0.12 -0.04 1.64 1.64 1dxyA1 LEU 143 HG -0.02 0.06 -0.13 -0.04 1.64 1.51 1dxyA1 LEU 143 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1dxyA1 LEU 143 HD23 -0.78 -0.01 -0.03 -0.04 0.89 0.03 1dxyA1 GLY 144 H 0.14 0.03 -0.19 -0.55 8.43 7.87 1dxyA1 GLY 144 HA2 0.15 0.04 -0.04 -0.51 4.01 3.64 1dxyA1 GLY 144 HA3 0.13 0.12 0.25 -0.51 4.01 4.00 1dxyA1 GLN 145 H 0.05 0.32 -0.66 -0.55 8.47 7.64 1dxyA1 GLN 145 HA 0.03 0.21 0.83 -0.75 4.36 4.68 1dxyA1 GLN 145 HB2 0.03 0.06 0.07 -0.04 2.15 2.27 1dxyA1 GLN 145 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1dxyA1 GLN 145 HG2 0.04 -0.13 -0.14 -0.04 2.40 2.14 1dxyA1 GLN 145 HG3 0.03 -0.04 0.01 -0.04 2.39 2.34 1dxyA1 GLN 145 HE21 0.03 0.01 -0.07 -0.04 6.97 6.90 1dxyA1 GLN 145 HE22 0.04 -0.08 -0.19 -0.04 7.69 7.42 1dxyA1 GLN 146 H 0.02 0.44 -0.17 -0.55 8.47 8.22 1dxyA1 GLN 146 HA -0.00 0.18 0.78 -0.75 4.36 4.57 1dxyA1 GLN 146 HB2 -0.03 0.02 -0.03 -0.04 2.15 2.07 1dxyA1 GLN 146 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.92 1dxyA1 GLN 146 HG2 0.00 0.08 0.01 -0.04 2.40 2.45 1dxyA1 GLN 146 HG3 -0.02 -0.05 -0.11 -0.04 2.39 2.17 1dxyA1 GLN 146 HE21 0.01 0.01 -0.12 -0.04 6.97 6.82 1dxyA1 GLN 146 HE22 0.01 0.29 -0.12 -0.04 7.69 7.83 1dxyA1 THR 147 H -0.02 0.18 0.24 -0.55 8.28 8.13 1dxyA1 THR 147 HA -0.02 0.24 0.93 -0.75 4.39 4.79 1dxyA1 THR 147 HB -0.01 0.05 0.30 -0.04 4.32 4.62 1dxyA1 THR 147 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.95 1dxyA1 VAL 148 H -0.09 0.84 0.31 -0.55 8.24 8.74 1dxyA1 VAL 148 HA -0.21 0.13 1.05 -0.75 4.13 4.35 1dxyA1 VAL 148 HB -0.35 0.02 0.05 -0.04 2.12 1.80 1dxyA1 VAL 148 HG13 -1.20 -0.03 -0.23 -0.04 0.97 -0.53 1dxyA1 VAL 148 HG23 -0.37 0.01 -0.16 -0.04 0.95 0.38 1dxyA1 GLY 149 H -0.13 0.78 0.38 -0.55 8.43 8.93 1dxyA1 GLY 149 HA2 -0.06 0.33 1.00 -0.51 4.01 4.76 1dxyA1 GLY 149 HA3 -0.05 -0.00 0.35 -0.51 4.01 3.79 1dxyA1 VAL 150 H -0.07 0.68 0.35 -0.55 8.24 8.65 1dxyA1 VAL 150 HA 0.01 0.20 1.02 -0.75 4.13 4.60 1dxyA1 VAL 150 HB -0.12 0.00 0.06 -0.04 2.12 2.03 1dxyA1 VAL 150 HG13 0.10 0.00 -0.19 -0.04 0.97 0.85 1dxyA1 VAL 150 HG23 0.06 0.00 -0.19 -0.04 0.95 0.79 1dxyA1 MET 151 H 0.03 0.62 0.29 -0.55 8.47 8.86 1dxyA1 MET 151 HA 0.08 0.17 1.00 -0.75 4.52 5.02 1dxyA1 MET 151 HB2 0.04 -0.07 0.18 -0.04 2.15 2.26 1dxyA1 MET 151 HB3 0.09 -0.04 0.04 -0.04 2.03 2.08 1dxyA1 MET 151 HG2 0.07 0.01 -0.03 -0.04 2.63 2.63 1dxyA1 MET 151 HG3 0.00 0.04 -0.25 -0.04 2.56 2.32 1dxyA1 MET 151 HE3 0.08 -0.01 -0.05 -0.04 2.10 2.08 1dxyA1 GLY 152 H 0.02 0.68 0.20 -0.55 8.43 8.78 1dxyA1 GLY 152 HA2 0.01 -0.06 0.43 -0.51 4.01 3.88 1dxyA1 GLY 152 HA3 0.06 0.21 0.61 -0.51 4.01 4.38 1dxyA1 THR 153 H -0.00 0.15 0.02 -0.55 8.28 7.90 1dxyA1 THR 153 HA -0.10 0.18 0.78 -0.75 4.39 4.50 1dxyA1 THR 153 HB -0.10 0.07 0.08 -0.04 4.32 4.33 1dxyA1 THR 153 HG23 -0.33 0.02 -0.28 -0.04 1.22 0.58 1dxyA1 GLY 154 H -0.02 0.10 -0.38 -0.55 8.43 7.58 1dxyA1 GLY 154 HA2 -0.10 0.27 0.63 -0.51 4.01 4.31 1dxyA1 GLY 154 HA3 -0.09 -0.01 0.35 -0.51 4.01 3.75 1dxyA1 HIS 155 H -0.28 0.16 0.12 -0.55 8.41 7.87 1dxyA1 HIS 155 HA -0.02 0.17 0.25 -0.75 4.63 4.28 1dxyA1 HIS 155 HB2 -0.04 -0.14 0.15 -0.04 3.26 3.19 1dxyA1 HIS 155 HB3 -0.04 0.00 -0.03 -0.04 3.20 3.09 1dxyA1 HIS 155 HD2 -0.01 0.05 0.00 -0.04 6.97 6.97 1dxyA1 HIS 155 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 1dxyA1 ILE 156 H 0.06 0.11 -0.02 -0.55 8.25 7.85 1dxyA1 ILE 156 HA -0.08 0.07 0.55 -0.75 4.18 3.96 1dxyA1 ILE 156 HB -0.07 0.02 0.07 -0.04 1.89 1.87 1dxyA1 ILE 156 HG12 -0.04 -0.03 0.12 -0.04 1.49 1.50 1dxyA1 ILE 156 HG13 0.01 -0.06 0.09 -0.04 1.21 1.22 1dxyA1 ILE 156 HG23 -0.36 0.04 -0.10 -0.04 0.93 0.46 1dxyA1 ILE 156 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 1dxyA1 GLY 157 H -0.07 0.02 -0.27 -0.55 8.43 7.55 1dxyA1 GLY 157 HA2 -0.16 0.03 0.28 -0.51 4.01 3.65 1dxyA1 GLY 157 HA3 -0.04 0.36 0.30 -0.51 4.01 4.12 1dxyA1 GLN 158 H -0.06 0.51 -0.42 -0.55 8.47 7.96 1dxyA1 GLN 158 HA -0.09 0.06 0.37 -0.75 4.36 3.94 1dxyA1 GLN 158 HB2 0.00 0.10 0.04 -0.04 2.15 2.26 1dxyA1 GLN 158 HB3 0.02 -0.03 -0.06 -0.04 2.02 1.91 1dxyA1 GLN 158 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 1dxyA1 GLN 158 HG3 -0.03 0.08 -0.19 -0.04 2.39 2.22 1dxyA1 GLN 158 HE21 0.02 -0.08 -0.03 -0.04 6.97 6.83 1dxyA1 GLN 158 HE22 0.01 0.43 0.06 -0.04 7.69 8.15 1dxyA1 VAL 159 H -0.05 0.31 -0.22 -0.55 8.24 7.73 1dxyA1 VAL 159 HA -0.01 0.07 0.41 -0.75 4.13 3.84 1dxyA1 VAL 159 HB -0.06 0.05 0.09 -0.04 2.12 2.16 1dxyA1 VAL 159 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1dxyA1 VAL 159 HG23 -0.00 0.03 0.00 -0.04 0.95 0.94 1dxyA1 ALA 160 H -0.13 0.60 -0.13 -0.55 8.40 8.20 1dxyA1 ALA 160 HA -0.15 -0.02 0.29 -0.75 4.34 3.70 1dxyA1 ALA 160 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1dxyA1 ILE 161 H -0.01 0.55 -0.25 -0.55 8.25 7.99 1dxyA1 ILE 161 HA 0.20 0.01 0.28 -0.75 4.18 3.92 1dxyA1 ILE 161 HB -0.07 0.10 0.10 -0.04 1.89 1.98 1dxyA1 ILE 161 HG12 -0.18 -0.00 -0.11 -0.04 1.49 1.16 1dxyA1 ILE 161 HG13 -0.10 0.04 -0.02 -0.04 1.21 1.09 1dxyA1 ILE 161 HG23 0.08 0.00 -0.27 -0.04 0.93 0.70 1dxyA1 ILE 161 HD13 -0.91 -0.03 -0.20 -0.04 0.88 -0.30 1dxyA1 LYS 162 H 0.03 0.44 -0.26 -0.55 8.42 8.08 1dxyA1 LYS 162 HA 0.08 0.03 0.37 -0.75 4.32 4.05 1dxyA1 LYS 162 HB2 0.04 0.05 0.12 -0.04 1.87 2.04 1dxyA1 LYS 162 HB3 0.02 0.10 0.15 -0.04 1.79 2.01 1dxyA1 LYS 162 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.37 1dxyA1 LYS 162 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 1dxyA1 LYS 162 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1dxyA1 LYS 162 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1dxyA1 LYS 162 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1dxyA1 LYS 162 HE3 0.01 0.05 -0.13 -0.04 2.99 2.87 1dxyA1 LEU 163 H -0.02 0.47 -0.14 -0.55 8.37 8.13 1dxyA1 LEU 163 HA 0.05 0.02 0.36 -0.75 4.35 4.02 1dxyA1 LEU 163 HB2 -0.24 0.08 0.09 -0.04 1.64 1.53 1dxyA1 LEU 163 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.46 1dxyA1 LEU 163 HG -0.05 0.18 -0.01 -0.04 1.64 1.72 1dxyA1 LEU 163 HD13 -0.07 -0.03 -0.19 -0.04 0.93 0.60 1dxyA1 LEU 163 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 1dxyA1 PHE 164 H 0.01 0.62 -0.11 -0.55 8.34 8.30 1dxyA1 PHE 164 HA 0.08 -0.02 0.37 -0.75 4.62 4.29 1dxyA1 PHE 164 HB2 0.03 0.11 0.05 -0.04 3.15 3.30 1dxyA1 PHE 164 HB3 0.03 0.01 -0.13 -0.04 3.06 2.93 1dxyA1 PHE 164 HD2 -0.05 0.02 -0.18 -0.04 7.28 7.03 1dxyA1 PHE 164 HE2 -0.02 -0.05 -0.13 -0.04 7.38 7.14 1dxyA1 PHE 164 HZ 0.00 -0.05 -0.19 -0.04 7.32 7.05 1dxyA1 LYS 165 H 0.21 0.58 -0.18 -0.55 8.42 8.47 1dxyA1 LYS 165 HA 0.15 0.18 0.44 -0.75 4.32 4.34 1dxyA1 LYS 165 HB2 0.14 0.10 0.14 -0.04 1.87 2.20 1dxyA1 LYS 165 HB3 0.11 0.04 0.13 -0.04 1.79 2.03 1dxyA1 LYS 165 HG2 0.09 -0.11 0.04 -0.04 1.46 1.44 1dxyA1 LYS 165 HG3 0.08 -0.06 -0.04 -0.04 1.46 1.40 1dxyA1 LYS 165 HD2 0.10 0.08 0.14 -0.04 1.69 1.97 1dxyA1 LYS 165 HD3 0.11 0.11 0.15 -0.04 1.68 2.01 1dxyA1 LYS 165 HE2 0.07 -0.01 0.08 -0.04 2.99 3.08 1dxyA1 LYS 165 HE3 0.06 -0.09 0.03 -0.04 2.99 2.94 1dxyA1 GLY 166 H 0.14 0.41 -0.30 -0.55 8.43 8.14 1dxyA1 GLY 166 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1dxyA1 GLY 166 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 1dxyA1 PHE 167 H 0.39 0.38 -0.50 -0.55 8.34 8.05 1dxyA1 PHE 167 HA 0.04 0.07 0.59 -0.75 4.62 4.56 1dxyA1 PHE 167 HB2 0.11 0.21 0.04 -0.04 3.15 3.47 1dxyA1 PHE 167 HB3 0.06 -0.17 -0.01 -0.04 3.06 2.91 1dxyA1 PHE 167 HD2 0.03 0.14 0.06 -0.04 7.28 7.47 1dxyA1 PHE 167 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 1dxyA1 PHE 167 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 1dxyA1 GLY 168 H 0.15 0.59 -0.32 -0.55 8.43 8.30 1dxyA1 GLY 168 HA2 0.08 0.02 0.33 -0.51 4.01 3.93 1dxyA1 GLY 168 HA3 0.08 0.05 0.71 -0.51 4.01 4.34 1dxyA1 ALA 169 H 0.19 0.08 -0.15 -0.55 8.40 7.97 1dxyA1 ALA 169 HA 0.07 0.21 0.35 -0.75 4.34 4.21 1dxyA1 ALA 169 HB3 0.09 -0.01 -0.09 -0.04 1.41 1.35 1dxyA1 LYS 170 H 0.03 0.54 0.31 -0.55 8.42 8.74 1dxyA1 LYS 170 HA 0.05 0.11 0.73 -0.75 4.32 4.46 1dxyA1 LYS 170 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 1dxyA1 LYS 170 HB3 0.01 -0.07 0.22 -0.04 1.79 1.91 1dxyA1 LYS 170 HG2 0.03 -0.01 -0.22 -0.04 1.46 1.22 1dxyA1 LYS 170 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 1dxyA1 LYS 170 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1dxyA1 LYS 170 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1dxyA1 LYS 170 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.83 1dxyA1 LYS 170 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1dxyA1 VAL 171 H 0.07 0.27 0.19 -0.55 8.24 8.21 1dxyA1 VAL 171 HA -0.01 0.31 1.23 -0.75 4.13 4.91 1dxyA1 VAL 171 HB 0.14 0.15 0.17 -0.04 2.12 2.53 1dxyA1 VAL 171 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 1dxyA1 VAL 171 HG23 0.10 0.04 -0.23 -0.04 0.95 0.82 1dxyA1 ILE 172 H -0.01 0.70 0.41 -0.55 8.25 8.80 1dxyA1 ILE 172 HA 0.11 0.15 0.98 -0.75 4.18 4.67 1dxyA1 ILE 172 HB 0.05 -0.04 0.02 -0.04 1.89 1.87 1dxyA1 ILE 172 HG12 -0.01 0.11 -0.10 -0.04 1.49 1.45 1dxyA1 ILE 172 HG13 -0.01 -0.13 -0.07 -0.04 1.21 0.95 1dxyA1 ILE 172 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.76 1dxyA1 ILE 172 HD13 0.00 -0.00 -0.20 -0.04 0.88 0.64 1dxyA1 ALA 173 H 0.10 0.67 0.41 -0.55 8.40 9.03 1dxyA1 ALA 173 HA -0.03 0.21 0.91 -0.75 4.34 4.67 1dxyA1 ALA 173 HB3 -0.38 -0.02 -0.12 -0.04 1.41 0.85 1dxyA1 TYR 174 H 0.08 0.55 0.33 -0.55 8.29 8.71 1dxyA1 TYR 174 HA 0.14 0.24 0.89 -0.75 4.56 5.08 1dxyA1 TYR 174 HB2 -0.07 0.11 -0.17 -0.04 3.06 2.89 1dxyA1 TYR 174 HB3 -0.08 -0.04 0.06 -0.04 2.98 2.88 1dxyA1 TYR 174 HD2 -0.05 0.12 -0.02 -0.04 7.15 7.16 1dxyA1 TYR 174 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1dxyA1 ASP 175 H -0.63 0.42 0.09 -0.55 8.40 7.74 1dxyA1 ASP 175 HA -0.38 0.08 0.50 -0.75 4.63 4.07 1dxyA1 ASP 175 HB2 0.02 -0.02 -0.17 -0.04 2.71 2.50 1dxyA1 ASP 175 HB3 -0.11 0.09 -0.14 -0.04 2.70 2.50 1dxyA1 PRO 176 HA -0.33 0.11 0.56 -0.51 4.44 4.27 1dxyA1 PRO 176 HB2 -0.22 0.07 0.03 -0.04 2.28 2.12 1dxyA1 PRO 176 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 1dxyA1 PRO 176 HG2 0.15 0.02 0.08 -0.04 2.03 2.24 1dxyA1 PRO 176 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 1dxyA1 PRO 176 HD2 -0.12 0.04 0.21 -0.04 3.68 3.77 1dxyA1 PRO 176 HD3 -0.15 0.13 0.07 -0.04 3.65 3.67 1dxyA1 TYR 177 H -0.07 -0.02 -0.37 -0.55 8.29 7.28 1dxyA1 TYR 177 HA -0.12 0.26 0.82 -0.75 4.56 4.78 1dxyA1 TYR 177 HB2 -0.08 -0.12 0.09 -0.04 3.06 2.92 1dxyA1 TYR 177 HB3 -0.07 0.07 0.07 -0.04 2.98 3.01 1dxyA1 TYR 177 HD2 -0.05 -0.03 -0.05 -0.04 7.15 6.98 1dxyA1 TYR 177 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 1dxyA1 PRO 178 HA -0.36 -0.10 0.34 -0.51 4.44 3.81 1dxyA1 PRO 178 HB2 -0.34 0.06 -0.03 -0.04 2.28 1.93 1dxyA1 PRO 178 HB3 -1.22 0.02 0.06 -0.04 2.02 0.84 1dxyA1 PRO 178 HG2 -0.40 0.01 0.03 -0.04 2.03 1.63 1dxyA1 PRO 178 HG3 -0.68 0.07 0.05 -0.04 2.03 1.43 1dxyA1 PRO 178 HD2 -0.26 0.10 0.07 -0.04 3.68 3.54 1dxyA1 PRO 178 HD3 -0.37 0.22 -0.69 -0.04 3.65 2.78 1dxyA1 MET 179 H 0.21 0.02 0.12 -0.55 8.47 8.27 1dxyA1 MET 179 HA 0.07 0.02 0.44 -0.75 4.52 4.29 1dxyA1 MET 179 HB2 0.28 -0.05 0.03 -0.04 2.15 2.37 1dxyA1 MET 179 HB3 0.17 0.19 -0.19 -0.04 2.03 2.17 1dxyA1 MET 179 HG2 0.10 -0.02 0.05 -0.04 2.63 2.72 1dxyA1 MET 179 HG3 0.14 -0.01 0.08 -0.04 2.56 2.72 1dxyA1 MET 179 HE3 0.21 0.03 -0.14 -0.04 2.10 2.17 1dxyA1 LYS 180 H 0.06 0.07 0.16 -0.55 8.42 8.15 1dxyA1 LYS 180 HA 0.05 0.12 0.61 -0.75 4.32 4.34 1dxyA1 LYS 180 HB2 0.04 -0.03 0.13 -0.04 1.87 1.97 1dxyA1 LYS 180 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1dxyA1 LYS 180 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1dxyA1 LYS 180 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 1dxyA1 LYS 180 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1dxyA1 LYS 180 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1dxyA1 LYS 180 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1dxyA1 LYS 180 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1dxyA1 GLY 181 H 0.06 0.08 0.13 -0.55 8.43 8.15 1dxyA1 GLY 181 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 1dxyA1 GLY 181 HA3 0.04 0.11 0.44 -0.51 4.01 4.09 1dxyA1 ASP 182 H -0.02 0.05 0.13 -0.55 8.40 8.01 1dxyA1 ASP 182 HA -0.28 0.03 0.38 -0.75 4.63 4.01 1dxyA1 ASP 182 HB2 -0.06 -0.02 0.14 -0.04 2.71 2.72 1dxyA1 ASP 182 HB3 -0.04 0.02 0.06 -0.04 2.70 2.69 1dxyA1 HIS 183 H -0.55 0.16 -0.06 -0.55 8.41 7.42 1dxyA1 HIS 183 HA -0.05 0.06 0.48 -0.75 4.63 4.37 1dxyA1 HIS 183 HB2 -0.38 -0.08 0.07 -0.04 3.26 2.83 1dxyA1 HIS 183 HB3 -0.04 0.13 -0.02 -0.04 3.20 3.22 1dxyA1 HIS 183 HD2 0.02 0.39 -0.22 -0.04 6.97 7.11 1dxyA1 HIS 183 HE1 -0.35 -0.13 0.10 -0.04 7.75 7.33 1dxyA1 PRO 184 HA -0.12 0.09 0.42 -0.51 4.44 4.32 1dxyA1 PRO 184 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 1dxyA1 PRO 184 HB3 -0.04 0.05 0.10 -0.04 2.02 2.08 1dxyA1 PRO 184 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1dxyA1 PRO 184 HG3 -0.06 0.00 0.05 -0.04 2.03 1.98 1dxyA1 PRO 184 HD2 0.01 0.11 0.11 -0.04 3.68 3.87 1dxyA1 PRO 184 HD3 -0.03 0.14 -0.01 -0.04 3.65 3.71 1dxyA1 ASP 185 H 0.06 0.00 -0.34 -0.55 8.40 7.57 1dxyA1 ASP 185 HA 0.08 0.15 0.45 -0.75 4.63 4.56 1dxyA1 ASP 185 HB2 0.25 -0.05 -0.05 -0.04 2.71 2.82 1dxyA1 ASP 185 HB3 0.19 0.04 -0.03 -0.04 2.70 2.86 1dxyA1 PHE 186 H -0.14 0.40 -0.15 -0.55 8.34 7.90 1dxyA1 PHE 186 HA 0.01 0.29 0.75 -0.75 4.62 4.91 1dxyA1 PHE 186 HB2 -0.08 0.03 -0.21 -0.04 3.15 2.85 1dxyA1 PHE 186 HB3 -0.02 0.00 -0.40 -0.04 3.06 2.60 1dxyA1 PHE 186 HD2 -0.22 0.02 -0.39 -0.04 7.28 6.65 1dxyA1 PHE 186 HE2 -1.17 -0.05 -0.17 -0.04 7.38 5.95 1dxyA1 PHE 186 HZ -0.63 -0.03 -0.10 -0.04 7.32 6.52 1dxyA1 ASP 187 H 0.16 0.41 0.34 -0.55 8.40 8.77 1dxyA1 ASP 187 HA -0.02 0.18 0.97 -0.75 4.63 5.00 1dxyA1 ASP 187 HB2 0.06 -0.00 0.10 -0.04 2.71 2.82 1dxyA1 ASP 187 HB3 0.06 0.07 -0.01 -0.04 2.70 2.78 1dxyA1 TYR 188 H 0.19 0.16 0.18 -0.55 8.29 8.27 1dxyA1 TYR 188 HA 0.16 0.21 0.80 -0.75 4.56 4.97 1dxyA1 TYR 188 HB2 0.06 -0.01 0.17 -0.04 3.06 3.23 1dxyA1 TYR 188 HB3 0.04 0.01 0.02 -0.04 2.98 3.01 1dxyA1 TYR 188 HD2 -0.01 0.07 -0.06 -0.04 7.15 7.10 1dxyA1 TYR 188 HE2 -0.17 0.02 -0.13 -0.04 6.85 6.53 1dxyA1 VAL 189 H 0.23 0.68 0.40 -0.55 8.24 9.00 1dxyA1 VAL 189 HA 0.10 0.16 0.78 -0.75 4.13 4.42 1dxyA1 VAL 189 HB 0.04 -0.11 0.06 -0.04 2.12 2.07 1dxyA1 VAL 189 HG13 0.07 0.03 -0.26 -0.04 0.97 0.76 1dxyA1 VAL 189 HG23 0.05 0.05 -0.23 -0.04 0.95 0.77 1dxyA1 SER 190 H 0.04 0.13 0.14 -0.55 8.46 8.22 1dxyA1 SER 190 HA 0.12 0.16 0.58 -0.75 4.49 4.59 1dxyA1 SER 190 HB2 -0.02 -0.01 0.15 -0.04 3.95 4.02 1dxyA1 SER 190 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 1dxyA1 LEU 191 H -0.32 0.19 0.16 -0.55 8.37 7.85 1dxyA1 LEU 191 HA -0.69 0.10 0.32 -0.75 4.35 3.33 1dxyA1 LEU 191 HB2 -1.32 0.02 0.13 -0.04 1.64 0.42 1dxyA1 LEU 191 HB3 -0.44 0.00 0.12 -0.04 1.64 1.28 1dxyA1 LEU 191 HG -0.71 0.03 -0.11 -0.04 1.64 0.81 1dxyA1 LEU 191 HD13 -0.83 -0.00 -0.00 -0.04 0.93 0.05 1dxyA1 LEU 191 HD23 -0.22 0.02 -0.00 -0.04 0.89 0.65 1dxyA1 GLU 192 H -0.15 0.06 -0.17 -0.55 8.60 7.78 1dxyA1 GLU 192 HA 0.04 0.12 0.31 -0.75 4.29 4.01 1dxyA1 GLU 192 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.99 1dxyA1 GLU 192 HB3 0.02 0.12 -0.05 -0.04 1.99 2.03 1dxyA1 GLU 192 HG2 0.00 0.07 0.00 -0.04 2.34 2.37 1dxyA1 GLU 192 HG3 0.03 0.05 -0.00 -0.04 2.34 2.39 1dxyA1 ASP 193 H -0.06 -0.00 -0.28 -0.55 8.40 7.51 1dxyA1 ASP 193 HA -0.00 0.13 0.46 -0.75 4.63 4.47 1dxyA1 ASP 193 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.69 1dxyA1 ASP 193 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 1dxyA1 LEU 194 H -0.15 0.45 -0.31 -0.55 8.37 7.81 1dxyA1 LEU 194 HA -0.05 0.03 0.24 -0.75 4.35 3.82 1dxyA1 LEU 194 HB2 -0.11 0.01 -0.14 -0.04 1.64 1.35 1dxyA1 LEU 194 HB3 -0.44 0.08 0.02 -0.04 1.64 1.26 1dxyA1 LEU 194 HG -0.06 0.01 -0.08 -0.04 1.64 1.46 1dxyA1 LEU 194 HD13 -0.01 -0.04 -0.33 -0.04 0.93 0.50 1dxyA1 LEU 194 HD23 -0.14 0.01 -0.31 -0.04 0.89 0.41 1dxyA1 PHE 195 H -0.28 0.41 -0.20 -0.55 8.34 7.72 1dxyA1 PHE 195 HA -0.04 -0.01 0.29 -0.75 4.62 4.10 1dxyA1 PHE 195 HB2 -0.06 0.07 0.07 -0.04 3.15 3.20 1dxyA1 PHE 195 HB3 -0.05 0.07 -0.13 -0.04 3.06 2.91 1dxyA1 PHE 195 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.10 1dxyA1 PHE 195 HE2 -0.13 -0.06 -0.07 -0.04 7.38 7.09 1dxyA1 PHE 195 HZ -0.14 0.01 -0.05 -0.04 7.32 7.10 1dxyA1 LYS 196 H 0.09 0.36 -0.22 -0.55 8.42 8.09 1dxyA1 LYS 196 HA 0.07 0.31 0.44 -0.75 4.32 4.39 1dxyA1 LYS 196 HB2 0.03 -0.08 0.12 -0.04 1.87 1.91 1dxyA1 LYS 196 HB3 0.03 -0.04 0.01 -0.04 1.79 1.76 1dxyA1 LYS 196 HG2 0.04 0.12 0.05 -0.04 1.46 1.63 1dxyA1 LYS 196 HG3 0.08 -0.04 0.01 -0.04 1.46 1.47 1dxyA1 LYS 196 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.54 1dxyA1 LYS 196 HD3 0.03 -0.10 -0.22 -0.04 1.68 1.35 1dxyA1 LYS 196 HE2 0.02 0.05 -0.03 -0.04 2.99 2.98 1dxyA1 LYS 196 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1dxyA1 GLN 197 H 0.03 0.43 -0.19 -0.55 8.47 8.19 1dxyA1 GLN 197 HA 0.02 0.22 0.88 -0.75 4.36 4.72 1dxyA1 GLN 197 HB2 0.01 0.05 -0.01 -0.04 2.15 2.16 1dxyA1 GLN 197 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.92 1dxyA1 GLN 197 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 1dxyA1 GLN 197 HG3 0.02 -0.05 -0.15 -0.04 2.39 2.17 1dxyA1 GLN 197 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.83 1dxyA1 GLN 197 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1dxyA1 SER 198 H 0.03 0.37 -0.10 -0.55 8.46 8.22 1dxyA1 SER 198 HA -0.01 0.06 0.60 -0.75 4.49 4.38 1dxyA1 SER 198 HB2 0.03 0.03 0.02 -0.04 3.95 4.00 1dxyA1 SER 198 HB3 -0.03 0.04 -0.04 -0.04 3.93 3.86 1dxyA1 ASP 199 H -0.03 0.64 0.45 -0.55 8.40 8.92 1dxyA1 ASP 199 HA -0.00 0.18 0.69 -0.75 4.63 4.75 1dxyA1 ASP 199 HB2 -0.03 -0.02 0.23 -0.04 2.71 2.85 1dxyA1 ASP 199 HB3 -0.01 0.01 0.09 -0.04 2.70 2.74 1dxyA1 VAL 200 H -0.07 0.30 0.31 -0.55 8.24 8.22 1dxyA1 VAL 200 HA -0.03 0.24 0.96 -0.75 4.13 4.54 1dxyA1 VAL 200 HB -0.21 -0.07 0.12 -0.04 2.12 1.91 1dxyA1 VAL 200 HG13 -0.08 -0.03 -0.19 -0.04 0.97 0.63 1dxyA1 VAL 200 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 1dxyA1 ILE 201 H -0.00 0.73 0.34 -0.55 8.25 8.76 1dxyA1 ILE 201 HA -0.03 0.28 1.00 -0.75 4.18 4.67 1dxyA1 ILE 201 HB 0.05 -0.02 0.19 -0.04 1.89 2.07 1dxyA1 ILE 201 HG12 0.06 -0.00 -0.07 -0.04 1.49 1.44 1dxyA1 ILE 201 HG13 0.03 -0.00 -0.46 -0.04 1.21 0.74 1dxyA1 ILE 201 HG23 0.08 -0.04 -0.12 -0.04 0.93 0.82 1dxyA1 ILE 201 HD13 0.17 0.03 -0.08 -0.04 0.88 0.95 1dxyA1 ASP 202 H -0.04 0.79 0.35 -0.55 8.40 8.95 1dxyA1 ASP 202 HA -0.02 0.12 1.06 -0.75 4.63 5.04 1dxyA1 ASP 202 HB2 0.07 0.05 -0.13 -0.04 2.71 2.65 1dxyA1 ASP 202 HB3 0.09 0.02 0.10 -0.04 2.70 2.86 1dxyA1 LEU 203 H -0.13 0.54 0.34 -0.55 8.37 8.58 1dxyA1 LEU 203 HA -0.07 0.13 0.85 -0.75 4.35 4.50 1dxyA1 LEU 203 HB2 -0.08 -0.15 0.34 -0.04 1.64 1.71 1dxyA1 LEU 203 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.59 1dxyA1 LEU 203 HG -0.01 0.17 0.03 -0.04 1.64 1.78 1dxyA1 LEU 203 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 1dxyA1 LEU 203 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 1dxyA1 HIS 204 H 0.02 0.69 0.33 -0.55 8.41 8.91 1dxyA1 HIS 204 HA 0.04 0.06 0.72 -0.75 4.63 4.69 1dxyA1 HIS 204 HB2 0.02 0.26 0.15 -0.04 3.26 3.65 1dxyA1 HIS 204 HB3 0.03 -0.23 0.15 -0.04 3.20 3.10 1dxyA1 HIS 204 HD2 0.07 0.11 -0.22 -0.04 6.97 6.89 1dxyA1 HIS 204 HE1 0.08 -0.01 -0.17 -0.04 7.75 7.61 1dxyA1 VAL 205 H 0.04 0.08 0.06 -0.55 8.24 7.88 1dxyA1 VAL 205 HA 0.06 0.15 0.86 -0.75 4.13 4.45 1dxyA1 VAL 205 HB 0.06 0.07 0.10 -0.04 2.12 2.31 1dxyA1 VAL 205 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1dxyA1 VAL 205 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 1dxyA1 PRO 206 HA 0.04 0.08 0.53 -0.51 4.44 4.58 1dxyA1 PRO 206 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 1dxyA1 PRO 206 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1dxyA1 PRO 206 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 1dxyA1 PRO 206 HG3 0.01 0.10 0.08 -0.04 2.03 2.19 1dxyA1 PRO 206 HD2 0.04 0.11 0.25 -0.04 3.68 4.04 1dxyA1 PRO 206 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 1dxyA1 GLY 207 H 0.03 0.14 0.07 -0.55 8.43 8.12 1dxyA1 GLY 207 HA2 0.02 0.17 0.45 -0.51 4.01 4.14 1dxyA1 GLY 207 HA3 0.02 -0.04 0.34 -0.51 4.01 3.82 1dxyA1 ILE 208 H 0.02 0.23 -0.59 -0.55 8.25 7.36 1dxyA1 ILE 208 HA 0.01 0.10 0.48 -0.75 4.18 4.01 1dxyA1 ILE 208 HB 0.01 -0.00 0.04 -0.04 1.89 1.90 1dxyA1 ILE 208 HG12 0.02 0.10 -0.03 -0.04 1.49 1.55 1dxyA1 ILE 208 HG13 0.02 -0.16 -0.19 -0.04 1.21 0.84 1dxyA1 ILE 208 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 1dxyA1 ILE 208 HD13 0.03 0.03 -0.03 -0.04 0.88 0.86 1dxyA1 GLU 209 H -0.00 0.16 0.15 -0.55 8.60 8.36 1dxyA1 GLU 209 HA -0.01 0.08 0.31 -0.75 4.29 3.91 1dxyA1 GLU 209 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1dxyA1 GLU 209 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.06 1dxyA1 GLU 209 HG2 -0.01 0.04 -0.20 -0.04 2.34 2.13 1dxyA1 GLU 209 HG3 -0.03 -0.00 0.06 -0.04 2.34 2.33 1dxyA1 GLN 210 H 0.01 0.05 -0.24 -0.55 8.47 7.74 1dxyA1 GLN 210 HA 0.01 0.15 0.39 -0.75 4.36 4.16 1dxyA1 GLN 210 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 1dxyA1 GLN 210 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1dxyA1 GLN 210 HG2 0.02 -0.15 -0.09 -0.04 2.40 2.15 1dxyA1 GLN 210 HG3 0.04 0.05 -0.27 -0.04 2.39 2.17 1dxyA1 GLN 210 HE21 0.07 0.03 -0.02 -0.04 6.97 7.01 1dxyA1 GLN 210 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.65 1dxyA1 ASN 211 H 0.02 0.54 -0.43 -0.55 8.53 8.11 1dxyA1 ASN 211 HA 0.04 0.16 0.72 -0.75 4.76 4.93 1dxyA1 ASN 211 HB2 0.03 0.11 0.02 -0.04 2.88 3.00 1dxyA1 ASN 211 HB3 0.04 -0.11 0.07 -0.04 2.79 2.75 1dxyA1 ASN 211 HD21 0.05 -0.08 0.02 -0.04 7.03 6.98 1dxyA1 ASN 211 HD22 0.04 0.52 0.10 -0.04 7.74 8.36 1dxyA1 THR 212 H -0.00 0.43 -0.28 -0.55 8.28 7.88 1dxyA1 THR 212 HA 0.01 0.05 0.34 -0.75 4.39 4.04 1dxyA1 THR 212 HB -0.07 0.08 0.12 -0.04 4.32 4.40 1dxyA1 THR 212 HG23 -0.31 -0.02 -0.08 -0.04 1.22 0.77 1dxyA1 HIS 213 H 0.23 0.69 0.27 -0.55 8.41 9.06 1dxyA1 HIS 213 HA -0.03 -0.02 0.01 -0.75 4.63 3.83 1dxyA1 HIS 213 HB2 -0.01 0.15 -0.26 -0.04 3.26 3.10 1dxyA1 HIS 213 HB3 -0.02 -0.11 0.07 -0.04 3.20 3.10 1dxyA1 HIS 213 HD2 -0.03 0.25 -0.17 -0.04 6.97 6.97 1dxyA1 HIS 213 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 1dxyA1 ILE 214 H 0.06 0.35 -0.17 -0.55 8.25 7.94 1dxyA1 ILE 214 HA 0.04 0.07 0.39 -0.75 4.18 3.93 1dxyA1 ILE 214 HB 0.05 0.06 0.07 -0.04 1.89 2.03 1dxyA1 ILE 214 HG12 0.11 -0.04 -0.07 -0.04 1.49 1.45 1dxyA1 ILE 214 HG13 0.06 0.02 0.08 -0.04 1.21 1.33 1dxyA1 ILE 214 HG23 0.05 -0.01 0.05 -0.04 0.93 0.98 1dxyA1 ILE 214 HD13 0.07 -0.02 -0.00 -0.04 0.88 0.89 1dxyA1 ILE 215 H -0.05 0.58 -0.03 -0.55 8.25 8.20 1dxyA1 ILE 215 HA -0.34 0.15 0.80 -0.75 4.18 4.04 1dxyA1 ILE 215 HB -0.18 -0.13 0.18 -0.04 1.89 1.72 1dxyA1 ILE 215 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 1dxyA1 ILE 215 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.02 1dxyA1 ILE 215 HG23 -0.83 0.01 -0.12 -0.04 0.93 -0.05 1dxyA1 ILE 215 HD13 0.07 0.04 -0.15 -0.04 0.88 0.80 1dxyA1 ASN 216 H -0.34 0.19 0.01 -0.55 8.53 7.85 1dxyA1 ASN 216 HA -0.12 0.10 0.89 -0.75 4.76 4.87 1dxyA1 ASN 216 HB2 -0.02 -0.20 0.22 -0.04 2.88 2.84 1dxyA1 ASN 216 HB3 -0.02 0.27 -0.00 -0.04 2.79 3.00 1dxyA1 ASN 216 HD21 -0.01 -0.00 0.02 -0.04 7.03 6.99 1dxyA1 ASN 216 HD22 0.02 0.12 0.03 -0.04 7.74 7.87 1dxyA1 GLU 217 H 0.02 0.17 0.16 -0.55 8.60 8.41 1dxyA1 GLU 217 HA 0.22 0.12 0.31 -0.75 4.29 4.18 1dxyA1 GLU 217 HB2 0.06 -0.03 0.15 -0.04 2.09 2.22 1dxyA1 GLU 217 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 1dxyA1 GLU 217 HG2 0.02 0.03 -0.02 -0.04 2.34 2.34 1dxyA1 GLU 217 HG3 0.03 0.06 -0.19 -0.04 2.34 2.19 1dxyA1 ALA 218 H -0.04 0.07 -0.12 -0.55 8.40 7.76 1dxyA1 ALA 218 HA -0.03 0.14 0.37 -0.75 4.34 4.06 1dxyA1 ALA 218 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 1dxyA1 ALA 219 H -0.27 -0.02 -0.26 -0.55 8.40 7.31 1dxyA1 ALA 219 HA -0.67 0.06 0.41 -0.75 4.34 3.39 1dxyA1 ALA 219 HB3 -1.01 0.05 0.15 -0.04 1.41 0.56 1dxyA1 PHE 220 H -0.37 0.50 -0.09 -0.55 8.34 7.82 1dxyA1 PHE 220 HA -0.17 0.04 0.27 -0.75 4.62 4.01 1dxyA1 PHE 220 HB2 -0.10 0.03 0.04 -0.04 3.15 3.08 1dxyA1 PHE 220 HB3 -0.08 0.04 -0.07 -0.04 3.06 2.91 1dxyA1 PHE 220 HD2 -0.10 -0.00 -0.29 -0.04 7.28 6.85 1dxyA1 PHE 220 HE2 -0.08 -0.03 -0.21 -0.04 7.38 7.03 1dxyA1 PHE 220 HZ -0.06 -0.08 -0.16 -0.04 7.32 6.98 1dxyA1 ASN 221 H -0.00 0.34 -0.34 -0.55 8.53 7.98 1dxyA1 ASN 221 HA 0.02 0.05 0.35 -0.75 4.76 4.43 1dxyA1 ASN 221 HB2 -0.01 0.05 0.13 -0.04 2.88 3.00 1dxyA1 ASN 221 HB3 0.00 -0.03 0.00 -0.04 2.79 2.73 1dxyA1 ASN 221 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.84 1dxyA1 ASN 221 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.59 1dxyA1 LEU 222 H -0.09 0.27 -0.27 -0.55 8.37 7.74 1dxyA1 LEU 222 HA 0.01 0.03 0.55 -0.75 4.35 4.19 1dxyA1 LEU 222 HB2 -0.06 0.07 0.14 -0.04 1.64 1.75 1dxyA1 LEU 222 HB3 0.09 -0.05 -0.09 -0.04 1.64 1.55 1dxyA1 LEU 222 HG -0.00 0.04 -0.00 -0.04 1.64 1.63 1dxyA1 LEU 222 HD13 0.12 -0.05 -0.01 -0.04 0.93 0.95 1dxyA1 LEU 222 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 1dxyA1 MET 223 H -0.04 0.18 -0.23 -0.55 8.47 7.83 1dxyA1 MET 223 HA 0.06 0.33 0.36 -0.75 4.52 4.52 1dxyA1 MET 223 HB2 0.05 0.10 0.06 -0.04 2.15 2.32 1dxyA1 MET 223 HB3 0.05 0.07 0.02 -0.04 2.03 2.13 1dxyA1 MET 223 HG2 0.07 0.07 0.04 -0.04 2.63 2.77 1dxyA1 MET 223 HG3 -0.17 0.06 -0.04 -0.04 2.56 2.37 1dxyA1 MET 223 HE3 -0.40 -0.07 -0.22 -0.04 2.10 1.37 1dxyA1 LYS 224 H 0.04 0.17 0.18 -0.55 8.42 8.25 1dxyA1 LYS 224 HA 0.02 0.10 0.63 -0.75 4.32 4.31 1dxyA1 LYS 224 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 1dxyA1 LYS 224 HB3 0.02 0.14 0.14 -0.04 1.79 2.05 1dxyA1 LYS 224 HG2 0.02 -0.09 -0.02 -0.04 1.46 1.33 1dxyA1 LYS 224 HG3 0.01 0.16 -0.22 -0.04 1.46 1.38 1dxyA1 LYS 224 HD2 0.02 0.06 -0.31 -0.04 1.69 1.42 1dxyA1 LYS 224 HD3 0.01 -0.10 -0.21 -0.04 1.68 1.34 1dxyA1 LYS 224 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1dxyA1 LYS 224 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1dxyA1 PRO 225 HA 0.00 0.15 0.62 -0.51 4.44 4.70 1dxyA1 PRO 225 HB2 0.00 -0.03 0.10 -0.04 2.28 2.31 1dxyA1 PRO 225 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1dxyA1 PRO 225 HG2 0.00 -0.04 0.11 -0.04 2.03 2.07 1dxyA1 PRO 225 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 1dxyA1 PRO 225 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1dxyA1 PRO 225 HD3 0.01 0.17 0.27 -0.04 3.65 4.06 1dxyA1 GLY 226 H -0.00 0.71 0.38 -0.55 8.43 8.97 1dxyA1 GLY 226 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.81 1dxyA1 GLY 226 HA3 0.00 0.06 0.59 -0.51 4.01 4.16 1dxyA1 ALA 227 H 0.02 0.34 0.05 -0.55 8.40 8.26 1dxyA1 ALA 227 HA 0.01 0.24 0.56 -0.75 4.34 4.40 1dxyA1 ALA 227 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 1dxyA1 ILE 228 H 0.01 0.53 0.36 -0.55 8.25 8.60 1dxyA1 ILE 228 HA 0.02 0.29 0.98 -0.75 4.18 4.71 1dxyA1 ILE 228 HB 0.00 0.04 0.21 -0.04 1.89 2.10 1dxyA1 ILE 228 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 1dxyA1 ILE 228 HG13 0.01 0.15 -0.28 -0.04 1.21 1.05 1dxyA1 ILE 228 HG23 0.02 -0.05 -0.23 -0.04 0.93 0.63 1dxyA1 ILE 228 HD13 0.01 0.00 -0.12 -0.04 0.88 0.72 1dxyA1 VAL 229 H 0.04 0.44 0.34 -0.55 8.24 8.51 1dxyA1 VAL 229 HA 0.04 0.25 1.11 -0.75 4.13 4.78 1dxyA1 VAL 229 HB 0.10 -0.04 0.09 -0.04 2.12 2.24 1dxyA1 VAL 229 HG13 0.06 -0.04 -0.15 -0.04 0.97 0.80 1dxyA1 VAL 229 HG23 0.13 0.02 -0.19 -0.04 0.95 0.87 1dxyA1 ILE 230 H 0.02 0.81 0.46 -0.55 8.25 8.99 1dxyA1 ILE 230 HA 0.04 0.20 1.17 -0.75 4.18 4.83 1dxyA1 ILE 230 HB 0.04 -0.09 0.21 -0.04 1.89 2.01 1dxyA1 ILE 230 HG12 0.04 0.05 -0.23 -0.04 1.49 1.30 1dxyA1 ILE 230 HG13 0.09 0.05 -0.09 -0.04 1.21 1.21 1dxyA1 ILE 230 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.88 1dxyA1 ILE 230 HD13 0.02 0.02 -0.23 -0.04 0.88 0.66 1dxyA1 ASN 231 H 0.05 0.80 0.34 -0.55 8.53 9.18 1dxyA1 ASN 231 HA -0.02 0.14 1.13 -0.75 4.76 5.25 1dxyA1 ASN 231 HB2 0.02 0.09 -0.07 -0.04 2.88 2.88 1dxyA1 ASN 231 HB3 0.04 -0.00 0.22 -0.04 2.79 3.01 1dxyA1 ASN 231 HD21 0.01 0.35 0.08 -0.04 7.03 7.42 1dxyA1 ASN 231 HD22 0.03 0.01 0.03 -0.04 7.74 7.76 1dxyA1 THR 232 H -0.03 0.37 0.14 -0.55 8.28 8.21 1dxyA1 THR 232 HA 0.05 0.05 0.85 -0.75 4.39 4.59 1dxyA1 THR 232 HB 0.14 -0.05 0.16 -0.04 4.32 4.53 1dxyA1 THR 232 HG23 0.29 0.01 -0.14 -0.04 1.22 1.35 1dxyA1 ALA 233 H -0.01 -0.01 -0.06 -0.55 8.40 7.78 1dxyA1 ALA 233 HA 0.06 0.19 0.80 -0.75 4.34 4.64 1dxyA1 ALA 233 HB3 0.02 0.07 0.07 -0.04 1.41 1.54 1dxyA1 ARG 234 H 0.01 0.18 0.15 -0.55 8.46 8.25 1dxyA1 ARG 234 HA 0.01 0.24 0.85 -0.75 4.34 4.69 1dxyA1 ARG 234 HB2 0.02 0.02 -0.04 -0.04 1.90 1.86 1dxyA1 ARG 234 HB3 0.02 -0.03 0.03 -0.04 1.80 1.77 1dxyA1 ARG 234 HG2 0.04 0.04 -0.44 -0.04 1.67 1.26 1dxyA1 ARG 234 HG3 0.03 -0.23 0.03 -0.04 1.67 1.46 1dxyA1 ARG 234 HD2 0.04 -0.02 0.09 -0.04 3.22 3.30 1dxyA1 ARG 234 HD3 0.05 0.19 0.22 -0.04 3.22 3.64 1dxyA1 PRO 235 HA -0.04 0.27 0.22 -0.51 4.44 4.38 1dxyA1 PRO 235 HB2 -0.07 0.08 -0.00 -0.04 2.28 2.24 1dxyA1 PRO 235 HB3 -0.07 0.19 -0.15 -0.04 2.02 1.95 1dxyA1 PRO 235 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1dxyA1 PRO 235 HG3 0.03 0.02 0.02 -0.04 2.03 2.05 1dxyA1 PRO 235 HD2 0.01 0.11 0.17 -0.04 3.68 3.92 1dxyA1 PRO 235 HD3 0.03 0.17 0.28 -0.04 3.65 4.08 1dxyA1 ASN 236 H -0.01 0.08 -0.24 -0.55 8.53 7.81 1dxyA1 ASN 236 HA -0.02 0.23 0.82 -0.75 4.76 5.03 1dxyA1 ASN 236 HB2 -0.03 0.01 0.12 -0.04 2.88 2.93 1dxyA1 ASN 236 HB3 -0.03 0.01 0.04 -0.04 2.79 2.77 1dxyA1 ASN 236 HD21 0.01 0.07 -0.51 -0.04 7.03 6.55 1dxyA1 ASN 236 HD22 -0.02 -0.04 -0.21 -0.04 7.74 7.44 1dxyA1 LEU 237 H 0.01 0.28 -0.18 -0.55 8.37 7.94 1dxyA1 LEU 237 HA 0.05 0.26 0.46 -0.75 4.35 4.37 1dxyA1 LEU 237 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 1dxyA1 LEU 237 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 1dxyA1 LEU 237 HG 0.02 -0.08 -0.01 -0.04 1.64 1.53 1dxyA1 LEU 237 HD13 0.02 0.00 0.04 -0.04 0.93 0.94 1dxyA1 LEU 237 HD23 0.03 0.06 -0.16 -0.04 0.89 0.78 1dxyA1 ILE 238 H 0.01 0.18 -0.12 -0.55 8.25 7.78 1dxyA1 ILE 238 HA -0.07 0.34 1.14 -0.75 4.18 4.84 1dxyA1 ILE 238 HB 0.02 -0.06 0.01 -0.04 1.89 1.82 1dxyA1 ILE 238 HG12 -0.01 0.10 -0.12 -0.04 1.49 1.41 1dxyA1 ILE 238 HG13 0.01 -0.16 -0.27 -0.04 1.21 0.75 1dxyA1 ILE 238 HG23 0.12 0.01 -0.32 -0.04 0.93 0.70 1dxyA1 ILE 238 HD13 0.06 0.02 -0.12 -0.04 0.88 0.80 1dxyA1 ASP 239 H -0.19 0.76 0.27 -0.55 8.40 8.69 1dxyA1 ASP 239 HA -0.96 0.09 0.62 -0.75 4.63 3.62 1dxyA1 ASP 239 HB2 -0.47 0.14 0.22 -0.04 2.71 2.56 1dxyA1 ASP 239 HB3 -0.07 0.01 0.32 -0.04 2.70 2.92 1dxyA1 THR 240 H -0.10 0.31 0.23 -0.55 8.28 8.17 1dxyA1 THR 240 HA 0.05 0.10 0.23 -0.75 4.39 4.01 1dxyA1 THR 240 HB 0.11 -0.01 0.12 -0.04 4.32 4.50 1dxyA1 THR 240 HG23 0.23 0.01 -0.03 -0.04 1.22 1.39 1dxyA1 GLN 241 H 0.04 0.08 -0.20 -0.55 8.47 7.84 1dxyA1 GLN 241 HA 0.05 0.11 0.39 -0.75 4.36 4.16 1dxyA1 GLN 241 HB2 0.04 -0.06 0.07 -0.04 2.15 2.16 1dxyA1 GLN 241 HB3 0.04 0.10 -0.04 -0.04 2.02 2.08 1dxyA1 GLN 241 HG2 0.13 -0.11 0.04 -0.04 2.40 2.43 1dxyA1 GLN 241 HG3 0.09 0.06 0.03 -0.04 2.39 2.53 1dxyA1 GLN 241 HE21 0.04 0.04 -0.01 -0.04 6.97 7.01 1dxyA1 GLN 241 HE22 0.07 -0.00 0.00 -0.04 7.69 7.72 1dxyA1 ALA 242 H 0.01 0.07 -0.13 -0.55 8.40 7.80 1dxyA1 ALA 242 HA -0.02 0.10 0.41 -0.75 4.34 4.07 1dxyA1 ALA 242 HB3 0.16 0.03 0.04 -0.04 1.41 1.60 1dxyA1 MET 243 H 0.00 0.39 -0.36 -0.55 8.47 7.96 1dxyA1 MET 243 HA -0.93 0.07 0.26 -0.75 4.52 3.16 1dxyA1 MET 243 HB2 0.14 -0.02 -0.08 -0.04 2.15 2.15 1dxyA1 MET 243 HB3 -0.00 0.11 0.09 -0.04 2.03 2.18 1dxyA1 MET 243 HG2 -0.09 0.05 -0.28 -0.04 2.63 2.27 1dxyA1 MET 243 HG3 -0.05 0.03 -0.09 -0.04 2.56 2.41 1dxyA1 MET 243 HE3 0.05 0.01 -0.08 -0.04 2.10 2.04 1dxyA1 LEU 244 H -0.06 0.52 -0.11 -0.55 8.37 8.18 1dxyA1 LEU 244 HA -0.07 0.05 0.33 -0.75 4.35 3.90 1dxyA1 LEU 244 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 1dxyA1 LEU 244 HB3 -0.01 0.09 0.17 -0.04 1.64 1.85 1dxyA1 LEU 244 HG -0.03 0.03 -0.16 -0.04 1.64 1.44 1dxyA1 LEU 244 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 1dxyA1 LEU 244 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1dxyA1 SER 245 H -0.09 0.43 -0.18 -0.55 8.46 8.08 1dxyA1 SER 245 HA -0.06 0.03 0.38 -0.75 4.49 4.08 1dxyA1 SER 245 HB2 -0.09 0.09 0.09 -0.04 3.95 4.00 1dxyA1 SER 245 HB3 -0.06 -0.00 0.01 -0.04 3.93 3.84 1dxyA1 ASN 246 H -0.28 0.49 -0.24 -0.55 8.53 7.94 1dxyA1 ASN 246 HA -0.15 0.04 0.54 -0.75 4.76 4.44 1dxyA1 ASN 246 HB2 -0.72 0.08 0.08 -0.04 2.88 2.28 1dxyA1 ASN 246 HB3 -0.33 -0.03 -0.02 -0.04 2.79 2.37 1dxyA1 ASN 246 HD21 -0.08 -0.09 -0.06 -0.04 7.03 6.75 1dxyA1 ASN 246 HD22 -0.47 0.47 -0.00 -0.04 7.74 7.69 1dxyA1 LEU 247 H -0.17 0.39 -0.24 -0.55 8.37 7.80 1dxyA1 LEU 247 HA -0.10 0.19 0.53 -0.75 4.35 4.22 1dxyA1 LEU 247 HB2 -0.09 0.06 0.18 -0.04 1.64 1.75 1dxyA1 LEU 247 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 1dxyA1 LEU 247 HG -0.13 0.01 -0.12 -0.04 1.64 1.36 1dxyA1 LEU 247 HD13 -0.06 -0.05 -0.14 -0.04 0.93 0.63 1dxyA1 LEU 247 HD23 -0.06 0.03 -0.20 -0.04 0.89 0.62 1dxyA1 LYS 248 H -0.08 0.53 -0.00 -0.55 8.42 8.31 1dxyA1 LYS 248 HA -0.04 0.06 0.33 -0.75 4.32 3.92 1dxyA1 LYS 248 HB2 -0.05 0.04 0.16 -0.04 1.87 1.99 1dxyA1 LYS 248 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 1dxyA1 LYS 248 HG2 -0.04 0.00 0.02 -0.04 1.46 1.40 1dxyA1 LYS 248 HG3 -0.05 0.06 0.05 -0.04 1.46 1.48 1dxyA1 LYS 248 HD2 -0.03 -0.06 -0.09 -0.04 1.69 1.47 1dxyA1 LYS 248 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1dxyA1 LYS 248 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.93 1dxyA1 LYS 248 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.83 1dxyA1 SER 249 H -0.07 0.42 -0.16 -0.55 8.46 8.11 1dxyA1 SER 249 HA -0.03 0.06 0.54 -0.75 4.49 4.31 1dxyA1 SER 249 HB2 -0.03 -0.03 0.10 -0.04 3.95 3.95 1dxyA1 SER 249 HB3 -0.05 0.02 0.12 -0.04 3.93 3.98 1dxyA1 GLY 250 H -0.05 0.28 -0.63 -0.55 8.43 7.48 1dxyA1 GLY 250 HA2 -0.03 0.15 0.25 -0.51 4.01 3.86 1dxyA1 GLY 250 HA3 -0.02 0.08 0.53 -0.51 4.01 4.08 1dxyA1 LYS 251 H -0.05 0.05 -0.20 -0.55 8.42 7.66 1dxyA1 LYS 251 HA -0.02 0.02 0.41 -0.75 4.32 3.98 1dxyA1 LYS 251 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 1dxyA1 LYS 251 HB3 -0.09 -0.06 0.12 -0.04 1.79 1.72 1dxyA1 LYS 251 HG2 -0.00 -0.03 -0.10 -0.04 1.46 1.28 1dxyA1 LYS 251 HG3 0.00 0.00 -0.25 -0.04 1.46 1.18 1dxyA1 LYS 251 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.59 1dxyA1 LYS 251 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.53 1dxyA1 LYS 251 HE2 0.02 0.02 -0.44 -0.04 2.99 2.56 1dxyA1 LYS 251 HE3 0.01 -0.06 -0.10 -0.04 2.99 2.81 1dxyA1 LEU 252 H -0.08 0.43 -0.09 -0.55 8.37 8.08 1dxyA1 LEU 252 HA -0.01 0.19 0.77 -0.75 4.35 4.55 1dxyA1 LEU 252 HB2 -0.10 -0.04 -0.17 -0.04 1.64 1.29 1dxyA1 LEU 252 HB3 -0.04 0.01 -0.14 -0.04 1.64 1.42 1dxyA1 LEU 252 HG -0.17 -0.05 -0.19 -0.04 1.64 1.19 1dxyA1 LEU 252 HD13 -0.24 -0.03 -0.15 -0.04 0.93 0.47 1dxyA1 LEU 252 HD23 0.11 0.02 -0.17 -0.04 0.89 0.81 1dxyA1 ALA 253 H -0.01 0.57 0.05 -0.55 8.40 8.48 1dxyA1 ALA 253 HA -0.02 0.08 0.49 -0.75 4.34 4.14 1dxyA1 ALA 253 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 1dxyA1 GLY 254 H -0.01 0.29 0.11 -0.55 8.43 8.28 1dxyA1 GLY 254 HA2 -0.02 0.13 0.42 -0.51 4.01 4.03 1dxyA1 GLY 254 HA3 -0.01 0.06 0.45 -0.51 4.01 4.01 1dxyA1 VAL 255 H -0.01 0.49 0.39 -0.55 8.24 8.56 1dxyA1 VAL 255 HA 0.02 0.22 0.90 -0.75 4.13 4.51 1dxyA1 VAL 255 HB 0.03 -0.05 -0.01 -0.04 2.12 2.05 1dxyA1 VAL 255 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1dxyA1 VAL 255 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 1dxyA1 GLY 256 H 0.02 0.60 0.37 -0.55 8.43 8.88 1dxyA1 GLY 256 HA2 -0.02 0.30 1.05 -0.51 4.01 4.83 1dxyA1 GLY 256 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.85 1dxyA1 ILE 257 H 0.04 0.68 0.21 -0.55 8.25 8.63 1dxyA1 ILE 257 HA 0.09 0.13 1.07 -0.75 4.18 4.72 1dxyA1 ILE 257 HB 0.10 0.02 0.10 -0.04 1.89 2.07 1dxyA1 ILE 257 HG12 0.05 0.04 -0.35 -0.04 1.49 1.19 1dxyA1 ILE 257 HG13 0.10 -0.02 -0.11 -0.04 1.21 1.14 1dxyA1 ILE 257 HG23 0.20 -0.04 -0.26 -0.04 0.93 0.78 1dxyA1 ILE 257 HD13 0.08 0.04 -0.13 -0.04 0.88 0.83 1dxyA1 ASP 258 H 0.09 0.63 0.29 -0.55 8.40 8.87 1dxyA1 ASP 258 HA 0.12 0.19 0.97 -0.75 4.63 5.16 1dxyA1 ASP 258 HB2 0.19 0.08 0.00 -0.04 2.71 2.95 1dxyA1 ASP 258 HB3 0.01 0.05 0.16 -0.04 2.70 2.88 1dxyA1 THR 259 H 0.04 0.21 -0.03 -0.55 8.28 7.95 1dxyA1 THR 259 HA -0.04 0.19 0.85 -0.75 4.39 4.64 1dxyA1 THR 259 HB -0.06 -0.01 -0.11 -0.04 4.32 4.09 1dxyA1 THR 259 HG23 -0.50 0.07 -0.29 -0.04 1.22 0.45 1dxyA1 TYR 260 H 0.29 0.23 -0.11 -0.55 8.29 8.15 1dxyA1 TYR 260 HA 0.11 0.08 0.50 -0.75 4.56 4.49 1dxyA1 TYR 260 HB2 0.40 0.14 0.01 -0.04 3.06 3.57 1dxyA1 TYR 260 HB3 0.21 -0.01 0.05 -0.04 2.98 3.19 1dxyA1 TYR 260 HD2 0.14 0.06 -0.11 -0.04 7.15 7.20 1dxyA1 TYR 260 HE2 0.24 0.09 -0.09 -0.04 6.85 7.05 1dxyA1 GLU 261 H -0.33 0.15 0.22 -0.55 8.60 8.10 1dxyA1 GLU 261 HA -0.30 0.22 0.45 -0.75 4.29 3.90 1dxyA1 GLU 261 HB2 -0.33 0.08 0.30 -0.04 2.09 2.10 1dxyA1 GLU 261 HB3 -0.89 -0.11 0.19 -0.04 1.99 1.14 1dxyA1 GLU 261 HG2 -1.21 -0.06 -0.11 -0.04 2.34 0.92 1dxyA1 GLU 261 HG3 -0.35 0.15 0.18 -0.04 2.34 2.28 1dxyA1 TYR 262 H -1.36 0.07 -0.22 -0.55 8.29 6.23 1dxyA1 TYR 262 HA -0.17 0.23 0.84 -0.75 4.56 4.70 1dxyA1 TYR 262 HB2 -0.14 0.00 0.07 -0.04 3.06 2.96 1dxyA1 TYR 262 HB3 -0.09 0.00 0.18 -0.04 2.98 3.03 1dxyA1 TYR 262 HD2 -0.11 -0.01 -0.00 -0.04 7.15 6.99 1dxyA1 TYR 262 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 1dxyA1 GLU 263 H -0.11 0.58 -0.33 -0.55 8.60 8.19 1dxyA1 GLU 263 HA -0.04 0.05 0.29 -0.75 4.29 3.83 1dxyA1 GLU 263 HB2 0.15 -0.01 0.10 -0.04 2.09 2.29 1dxyA1 GLU 263 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1dxyA1 GLU 263 HG2 0.01 0.00 -0.35 -0.04 2.34 1.95 1dxyA1 GLU 263 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 1dxyA1 THR 264 H -0.03 0.16 -0.09 -0.55 8.28 7.77 1dxyA1 THR 264 HA -0.05 0.09 0.39 -0.75 4.39 4.07 1dxyA1 THR 264 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 1dxyA1 THR 264 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.10 1dxyA1 GLU 265 H -0.02 0.08 -0.18 -0.55 8.60 7.94 1dxyA1 GLU 265 HA -0.03 0.08 0.39 -0.75 4.29 3.97 1dxyA1 GLU 265 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 1dxyA1 GLU 265 HB3 -0.02 0.07 0.05 -0.04 1.99 2.04 1dxyA1 GLU 265 HG2 0.03 0.06 0.05 -0.04 2.34 2.43 1dxyA1 GLU 265 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1dxyA1 ASP 266 H -0.17 0.51 -0.13 -0.55 8.40 8.07 1dxyA1 ASP 266 HA -0.27 0.13 0.44 -0.75 4.63 4.17 1dxyA1 ASP 266 HB2 -0.82 0.08 0.12 -0.04 2.71 2.04 1dxyA1 ASP 266 HB3 -2.41 -0.07 0.01 -0.04 2.70 0.19 1dxyA1 LEU 267 H -0.23 0.56 -0.12 -0.55 8.37 8.04 1dxyA1 LEU 267 HA -0.01 0.03 0.48 -0.75 4.35 4.09 1dxyA1 LEU 267 HB2 -0.07 0.09 0.14 -0.04 1.64 1.77 1dxyA1 LEU 267 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1dxyA1 LEU 267 HG -0.09 0.08 0.02 -0.04 1.64 1.61 1dxyA1 LEU 267 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1dxyA1 LEU 267 HD23 0.09 -0.00 -0.00 -0.04 0.89 0.93 1dxyA1 LEU 268 H -0.08 0.40 -0.25 -0.55 8.37 7.89 1dxyA1 LEU 268 HA -0.04 0.03 0.52 -0.75 4.35 4.11 1dxyA1 LEU 268 HB2 -0.04 -0.00 0.14 -0.04 1.64 1.70 1dxyA1 LEU 268 HB3 -0.04 0.21 0.23 -0.04 1.64 2.00 1dxyA1 LEU 268 HG -0.04 -0.00 -0.12 -0.04 1.64 1.43 1dxyA1 LEU 268 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 1dxyA1 LEU 268 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1dxyA1 ASN 269 H -0.04 0.45 0.01 -0.55 8.53 8.40 1dxyA1 ASN 269 HA 0.02 -0.02 0.38 -0.75 4.76 4.40 1dxyA1 ASN 269 HB2 0.03 0.06 0.20 -0.04 2.88 3.13 1dxyA1 ASN 269 HB3 0.19 0.07 -0.08 -0.04 2.79 2.92 1dxyA1 ASN 269 HD21 0.02 -0.11 -0.01 -0.04 7.03 6.88 1dxyA1 ASN 269 HD22 0.02 0.48 0.06 -0.04 7.74 8.26 1dxyA1 LEU 270 H 0.05 0.54 -0.25 -0.55 8.37 8.16 1dxyA1 LEU 270 HA 0.12 -0.13 0.26 -0.75 4.35 3.86 1dxyA1 LEU 270 HB2 0.36 -0.03 -0.07 -0.04 1.64 1.87 1dxyA1 LEU 270 HB3 0.12 0.11 0.10 -0.04 1.64 1.93 1dxyA1 LEU 270 HG 0.05 0.04 -0.27 -0.04 1.64 1.43 1dxyA1 LEU 270 HD13 0.01 -0.04 -0.23 -0.04 0.93 0.63 1dxyA1 LEU 270 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1dxyA1 ALA 271 H -0.01 0.42 -0.27 -0.55 8.40 8.00 1dxyA1 ALA 271 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1dxyA1 ALA 271 HB3 -0.03 0.00 0.14 -0.04 1.41 1.49 1dxyA1 LYS 272 H -0.16 0.49 0.02 -0.55 8.42 8.22 1dxyA1 LYS 272 HA -0.16 0.05 0.49 -0.75 4.32 3.94 1dxyA1 LYS 272 HB2 -0.78 0.02 0.11 -0.04 1.87 1.17 1dxyA1 LYS 272 HB3 -0.67 -0.03 -0.03 -0.04 1.79 1.03 1dxyA1 LYS 272 HG2 -0.14 -0.03 0.03 -0.04 1.46 1.28 1dxyA1 LYS 272 HG3 -0.15 0.05 0.06 -0.04 1.46 1.38 1dxyA1 LYS 272 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.41 1dxyA1 LYS 272 HD3 -0.14 -0.00 -0.02 -0.04 1.68 1.48 1dxyA1 LYS 272 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1dxyA1 LYS 272 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 1dxyA1 HIS 273 H -0.18 0.77 0.04 -0.55 8.41 8.50 1dxyA1 HIS 273 HA 0.02 0.22 1.00 -0.75 4.63 5.11 1dxyA1 HIS 273 HB2 0.03 0.06 0.03 -0.04 3.26 3.35 1dxyA1 HIS 273 HB3 0.02 -0.06 0.12 -0.04 3.20 3.24 1dxyA1 HIS 273 HD2 0.01 0.08 -0.12 -0.04 6.97 6.90 1dxyA1 HIS 273 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1dxyA1 GLY 274 H 0.03 0.48 -0.07 -0.55 8.43 8.33 1dxyA1 GLY 274 HA2 0.03 0.12 0.38 -0.51 4.01 4.03 1dxyA1 GLY 274 HA3 0.04 0.02 0.46 -0.51 4.01 4.02 1dxyA1 SER 275 H 0.12 0.32 -0.25 -0.55 8.46 8.10 1dxyA1 SER 275 HA 0.03 0.08 0.58 -0.75 4.49 4.43 1dxyA1 SER 275 HB2 0.05 0.18 -0.11 -0.04 3.95 4.03 1dxyA1 SER 275 HB3 0.09 0.11 -0.23 -0.04 3.93 3.86 1dxyA1 PHE 276 H 0.12 0.16 0.10 -0.55 8.34 8.17 1dxyA1 PHE 276 HA -0.06 0.21 0.47 -0.75 4.62 4.49 1dxyA1 PHE 276 HB2 -0.12 0.00 0.12 -0.04 3.15 3.11 1dxyA1 PHE 276 HB3 -0.11 -0.07 -0.02 -0.04 3.06 2.81 1dxyA1 PHE 276 HD2 -0.84 -0.02 -0.11 -0.04 7.28 6.27 1dxyA1 PHE 276 HE2 -1.12 0.01 -0.11 -0.04 7.38 6.12 1dxyA1 PHE 276 HZ -0.40 0.01 -0.08 -0.04 7.32 6.81 1dxyA1 LYS 277 H 0.16 0.07 -0.21 -0.55 8.42 7.88 1dxyA1 LYS 277 HA 0.08 0.04 0.19 -0.75 4.32 3.89 1dxyA1 LYS 277 HB2 0.07 0.18 -0.06 -0.04 1.87 2.02 1dxyA1 LYS 277 HB3 0.02 -0.02 0.17 -0.04 1.79 1.92 1dxyA1 LYS 277 HG2 0.11 0.06 -0.37 -0.04 1.46 1.21 1dxyA1 LYS 277 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.33 1dxyA1 LYS 277 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1dxyA1 LYS 277 HD3 0.04 -0.07 -0.05 -0.04 1.68 1.56 1dxyA1 LYS 277 HE2 0.05 0.06 -0.10 -0.04 2.99 2.97 1dxyA1 LYS 277 HE3 -0.08 0.02 -0.04 -0.04 2.99 2.85 1dxyA1 ASP 278 H 0.21 0.04 -0.32 -0.55 8.40 7.78 1dxyA1 ASP 278 HA 0.11 0.29 0.88 -0.75 4.63 5.16 1dxyA1 ASP 278 HB2 0.13 0.25 -0.17 -0.04 2.71 2.87 1dxyA1 ASP 278 HB3 0.36 -0.07 0.09 -0.04 2.70 3.04 1dxyA1 PRO 279 HA 0.11 0.12 0.37 -0.51 4.44 4.52 1dxyA1 PRO 279 HB2 0.06 0.03 -0.05 -0.04 2.28 2.28 1dxyA1 PRO 279 HB3 0.05 0.11 0.03 -0.04 2.02 2.17 1dxyA1 PRO 279 HG2 0.03 0.10 0.02 -0.04 2.03 2.15 1dxyA1 PRO 279 HG3 0.05 0.07 -0.05 -0.04 2.03 2.07 1dxyA1 PRO 279 HD2 0.06 0.06 0.18 -0.04 3.68 3.93 1dxyA1 PRO 279 HD3 0.07 0.41 0.04 -0.04 3.65 4.13 1dxyA1 LEU 280 H 0.16 0.11 -0.19 -0.55 8.37 7.90 1dxyA1 LEU 280 HA 0.11 0.18 0.48 -0.75 4.35 4.36 1dxyA1 LEU 280 HB2 0.15 0.06 0.06 -0.04 1.64 1.87 1dxyA1 LEU 280 HB3 0.33 -0.08 0.05 -0.04 1.64 1.90 1dxyA1 LEU 280 HG 0.34 -0.00 -0.18 -0.04 1.64 1.76 1dxyA1 LEU 280 HD13 0.11 0.04 -0.02 -0.04 0.93 1.02 1dxyA1 LEU 280 HD23 0.35 -0.02 -0.06 -0.04 0.89 1.11 1dxyA1 TRP 281 H 0.42 0.05 -0.22 -0.55 7.97 7.67 1dxyA1 TRP 281 HA -0.19 0.03 0.33 -0.75 4.62 4.03 1dxyA1 TRP 281 HB2 -0.01 -0.08 0.06 -0.04 3.23 3.16 1dxyA1 TRP 281 HB3 0.15 0.19 0.14 -0.04 3.23 3.67 1dxyA1 TRP 281 HD1 0.04 0.02 -0.14 -0.04 7.22 7.11 1dxyA1 TRP 281 HE1 -0.16 0.07 -0.08 -0.04 10.20 9.98 1dxyA1 TRP 281 HE3 -1.40 -0.10 -0.04 -0.04 7.59 6.01 1dxyA1 TRP 281 HZ2 -0.08 0.08 -0.08 -0.04 7.44 7.32 1dxyA1 TRP 281 HZ3 -0.16 -0.07 -0.06 -0.04 7.13 6.80 1dxyA1 TRP 281 HH2 0.03 0.02 -0.15 -0.04 7.19 7.05 1dxyA1 ASP 282 H 0.26 0.39 -0.16 -0.55 8.40 8.35 1dxyA1 ASP 282 HA -0.07 0.03 0.25 -0.75 4.63 4.10 1dxyA1 ASP 282 HB2 0.09 0.05 0.06 -0.04 2.71 2.86 1dxyA1 ASP 282 HB3 0.04 0.06 -0.05 -0.04 2.70 2.71 1dxyA1 GLU 283 H 0.01 0.34 -0.37 -0.55 8.60 8.03 1dxyA1 GLU 283 HA -0.04 0.09 0.48 -0.75 4.29 4.06 1dxyA1 GLU 283 HB2 0.00 0.04 0.13 -0.04 2.09 2.23 1dxyA1 GLU 283 HB3 -0.00 -0.00 0.15 -0.04 1.99 2.09 1dxyA1 GLU 283 HG2 -0.03 -0.01 -0.15 -0.04 2.34 2.11 1dxyA1 GLU 283 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 1dxyA1 LEU 284 H -0.13 0.47 -0.09 -0.55 8.37 8.07 1dxyA1 LEU 284 HA -0.13 0.05 0.41 -0.75 4.35 3.93 1dxyA1 LEU 284 HB2 -0.37 0.07 0.18 -0.04 1.64 1.47 1dxyA1 LEU 284 HB3 -0.24 -0.04 -0.03 -0.04 1.64 1.28 1dxyA1 LEU 284 HG -0.01 0.12 0.03 -0.04 1.64 1.74 1dxyA1 LEU 284 HD13 0.08 -0.06 -0.07 -0.04 0.93 0.84 1dxyA1 LEU 284 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 1dxyA1 LEU 285 H -0.52 0.58 -0.06 -0.55 8.37 7.84 1dxyA1 LEU 285 HA -0.38 0.00 0.32 -0.75 4.35 3.53 1dxyA1 LEU 285 HB2 -0.97 -0.11 0.04 -0.04 1.64 0.56 1dxyA1 LEU 285 HB3 -0.36 0.08 0.03 -0.04 1.64 1.35 1dxyA1 LEU 285 HG -0.15 0.08 -0.09 -0.04 1.64 1.44 1dxyA1 LEU 285 HD13 -0.21 -0.01 0.03 -0.04 0.93 0.70 1dxyA1 LEU 285 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1dxyA1 GLY 286 H -0.16 0.26 -0.64 -0.55 8.43 7.34 1dxyA1 GLY 286 HA2 -0.08 0.05 0.55 -0.51 4.01 4.03 1dxyA1 GLY 286 HA3 -0.07 -0.02 0.29 -0.51 4.01 3.70 1dxyA1 MET 287 H -0.12 0.52 -0.26 -0.55 8.47 8.07 1dxyA1 MET 287 HA -0.07 0.17 0.85 -0.75 4.52 4.72 1dxyA1 MET 287 HB2 -0.09 0.03 0.19 -0.04 2.15 2.24 1dxyA1 MET 287 HB3 -0.07 -0.07 0.04 -0.04 2.03 1.89 1dxyA1 MET 287 HG2 -0.06 0.01 -0.04 -0.04 2.63 2.50 1dxyA1 MET 287 HG3 -0.08 0.26 0.00 -0.04 2.56 2.71 1dxyA1 MET 287 HE3 -0.06 0.01 -0.11 -0.04 2.10 1.90 1dxyA1 PRO 288 HA -0.04 0.14 0.46 -0.51 4.44 4.49 1dxyA1 PRO 288 HB2 -0.14 -0.09 -0.31 -0.04 2.28 1.70 1dxyA1 PRO 288 HB3 -0.08 0.07 0.00 -0.04 2.02 1.97 1dxyA1 PRO 288 HG2 -0.13 0.03 -0.01 -0.04 2.03 1.88 1dxyA1 PRO 288 HG3 -0.12 0.05 0.05 -0.04 2.03 1.98 1dxyA1 PRO 288 HD2 -0.07 0.07 0.26 -0.04 3.68 3.90 1dxyA1 PRO 288 HD3 -0.06 0.26 0.20 -0.04 3.65 4.00 1dxyA1 ASN 289 H -0.07 0.11 -0.37 -0.55 8.53 7.65 1dxyA1 ASN 289 HA -0.03 0.11 0.80 -0.75 4.76 4.89 1dxyA1 ASN 289 HB2 -0.04 0.24 0.38 -0.04 2.88 3.43 1dxyA1 ASN 289 HB3 -0.08 -0.02 0.10 -0.04 2.79 2.75 1dxyA1 ASN 289 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.86 1dxyA1 ASN 289 HD22 -0.04 0.46 0.05 -0.04 7.74 8.17 1dxyA1 VAL 290 H -0.03 0.48 -0.43 -0.55 8.24 7.71 1dxyA1 VAL 290 HA -0.04 0.11 0.97 -0.75 4.13 4.42 1dxyA1 VAL 290 HB -0.10 0.34 0.18 -0.04 2.12 2.50 1dxyA1 VAL 290 HG13 -0.11 -0.09 -0.21 -0.04 0.97 0.53 1dxyA1 VAL 290 HG23 -0.06 -0.05 -0.11 -0.04 0.95 0.69 1dxyA1 VAL 291 H -0.06 0.63 0.29 -0.55 8.24 8.55 1dxyA1 VAL 291 HA -0.12 0.25 0.99 -0.75 4.13 4.50 1dxyA1 VAL 291 HB -0.42 0.08 -0.05 -0.04 2.12 1.69 1dxyA1 VAL 291 HG13 -0.22 -0.02 0.08 -0.04 0.97 0.77 1dxyA1 VAL 291 HG23 -0.49 -0.01 -0.08 -0.04 0.95 0.33 1dxyA1 LEU 292 H -0.11 0.27 0.04 -0.55 8.37 8.03 1dxyA1 LEU 292 HA 0.03 0.23 0.92 -0.75 4.35 4.78 1dxyA1 LEU 292 HB2 -0.17 0.05 0.03 -0.04 1.64 1.50 1dxyA1 LEU 292 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.55 1dxyA1 LEU 292 HG -0.27 0.10 -0.21 -0.04 1.64 1.21 1dxyA1 LEU 292 HD13 -1.23 -0.02 -0.09 -0.04 0.93 -0.45 1dxyA1 LEU 292 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 1dxyA1 SER 293 H 0.17 0.50 0.39 -0.55 8.46 8.98 1dxyA1 SER 293 HA 0.16 0.23 0.67 -0.75 4.49 4.81 1dxyA1 SER 293 HB2 0.13 -0.06 -0.00 -0.04 3.95 3.97 1dxyA1 SER 293 HB3 0.31 0.15 -0.10 -0.04 3.93 4.25 1dxyA1 PRO 294 HA 0.20 0.09 0.59 -0.51 4.44 4.82 1dxyA1 PRO 294 HB2 0.10 0.04 0.18 -0.04 2.28 2.56 1dxyA1 PRO 294 HB3 0.14 0.04 0.08 -0.04 2.02 2.23 1dxyA1 PRO 294 HG2 0.08 0.01 0.02 -0.04 2.03 2.09 1dxyA1 PRO 294 HG3 0.10 0.09 0.06 -0.04 2.03 2.23 1dxyA1 PRO 294 HD2 0.12 0.09 0.12 -0.04 3.68 3.97 1dxyA1 PRO 294 HD3 0.15 0.20 0.12 -0.04 3.65 4.08 1dxyA1 HIS 295 H 0.13 0.65 0.12 -0.55 8.41 8.76 1dxyA1 HIS 295 HA 0.04 0.04 0.38 -0.75 4.63 4.33 1dxyA1 HIS 295 HB2 0.06 -0.05 -0.07 -0.04 3.26 3.16 1dxyA1 HIS 295 HB3 0.05 0.12 0.14 -0.04 3.20 3.47 1dxyA1 HIS 295 HD2 0.12 -0.09 -0.06 -0.04 6.97 6.89 1dxyA1 HIS 295 HE1 0.01 -0.03 0.04 -0.04 7.75 7.73 1dxyA1 ILE 296 H -0.11 0.09 -0.13 -0.55 8.25 7.55 1dxyA1 ILE 296 HA 0.01 0.24 0.96 -0.75 4.18 4.63 1dxyA1 ILE 296 HB 0.02 0.03 0.14 -0.04 1.89 2.04 1dxyA1 ILE 296 HG12 -0.03 -0.09 -0.20 -0.04 1.49 1.12 1dxyA1 ILE 296 HG13 -0.45 -0.00 -0.19 -0.04 1.21 0.53 1dxyA1 ILE 296 HG23 -0.04 0.07 -0.17 -0.04 0.93 0.75 1dxyA1 ILE 296 HD13 0.14 0.04 -0.04 -0.04 0.88 0.97 1dxyA1 ALA 297 H -0.19 0.12 -0.06 -0.55 8.40 7.72 1dxyA1 ALA 297 HA -0.74 0.14 0.32 -0.75 4.34 3.31 1dxyA1 ALA 297 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 1dxyA1 TYR 298 H 0.30 0.08 -0.42 -0.55 8.29 7.71 1dxyA1 TYR 298 HA 0.16 0.07 0.40 -0.75 4.56 4.44 1dxyA1 TYR 298 HB2 0.43 -0.03 0.03 -0.04 3.06 3.45 1dxyA1 TYR 298 HB3 0.23 -0.01 -0.00 -0.04 2.98 3.16 1dxyA1 TYR 298 HD2 0.04 -0.06 -0.15 -0.04 7.15 6.93 1dxyA1 TYR 298 HE2 -0.06 0.12 -0.00 -0.04 6.85 6.87 1dxyA1 TYR 299 H -0.42 0.36 -0.48 -0.55 8.29 7.21 1dxyA1 TYR 299 HA -0.79 0.02 0.46 -0.75 4.56 3.50 1dxyA1 TYR 299 HB2 -0.89 -0.10 0.13 -0.04 3.06 2.16 1dxyA1 TYR 299 HB3 -0.33 0.15 0.24 -0.04 2.98 2.99 1dxyA1 TYR 299 HD2 -0.23 0.00 -0.01 -0.04 7.15 6.87 1dxyA1 TYR 299 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1dxyA1 THR 300 H -0.08 0.38 0.40 -0.55 8.28 8.43 1dxyA1 THR 300 HA -0.18 0.31 0.95 -0.75 4.39 4.71 1dxyA1 THR 300 HB -0.05 -0.01 0.14 -0.04 4.32 4.36 1dxyA1 THR 300 HG23 -0.00 0.06 -0.23 -0.04 1.22 1.00 1dxyA1 GLU 301 H -0.08 0.25 0.16 -0.55 8.60 8.38 1dxyA1 GLU 301 HA 0.02 0.10 0.44 -0.75 4.29 4.09 1dxyA1 GLU 301 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1dxyA1 GLU 301 HB3 0.06 0.07 0.02 -0.04 1.99 2.10 1dxyA1 GLU 301 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1dxyA1 GLU 301 HG3 -0.06 -0.03 0.11 -0.04 2.34 2.32 1dxyA1 THR 302 H -0.06 0.09 -0.11 -0.55 8.28 7.66 1dxyA1 THR 302 HA -0.16 0.14 0.47 -0.75 4.39 4.10 1dxyA1 THR 302 HB -0.04 -0.08 0.06 -0.04 4.32 4.22 1dxyA1 THR 302 HG23 -0.08 0.04 -0.04 -0.04 1.22 1.10 1dxyA1 ALA 303 H -0.00 0.03 -0.20 -0.55 8.40 7.69 1dxyA1 ALA 303 HA 0.09 0.12 0.26 -0.75 4.34 4.06 1dxyA1 ALA 303 HB3 0.20 -0.03 0.17 -0.04 1.41 1.70 1dxyA1 VAL 304 H -0.00 0.56 -0.06 -0.55 8.24 8.19 1dxyA1 VAL 304 HA -0.04 0.01 0.36 -0.75 4.13 3.71 1dxyA1 VAL 304 HB 0.09 0.10 0.08 -0.04 2.12 2.35 1dxyA1 VAL 304 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.82 1dxyA1 VAL 304 HG23 0.20 0.01 -0.02 -0.04 0.95 1.10 1dxyA1 HIS 305 H -0.23 0.54 -0.18 -0.55 8.41 7.98 1dxyA1 HIS 305 HA -1.13 -0.01 0.46 -0.75 4.63 3.20 1dxyA1 HIS 305 HB2 -1.12 0.01 0.14 -0.04 3.26 2.25 1dxyA1 HIS 305 HB3 -0.48 0.11 0.22 -0.04 3.20 3.01 1dxyA1 HIS 305 HD2 -0.47 0.02 -0.31 -0.04 6.97 6.17 1dxyA1 HIS 305 HE1 -0.74 0.04 -0.02 -0.04 7.75 6.99 1dxyA1 ASN 306 H -0.21 0.54 -0.17 -0.55 8.53 8.14 1dxyA1 ASN 306 HA -0.65 -0.00 0.53 -0.75 4.76 3.88 1dxyA1 ASN 306 HB2 -0.22 0.06 0.21 -0.04 2.88 2.89 1dxyA1 ASN 306 HB3 -0.90 -0.07 0.11 -0.04 2.79 1.89 1dxyA1 ASN 306 HD21 -0.07 -0.12 0.05 -0.04 7.03 6.85 1dxyA1 ASN 306 HD22 -0.08 0.60 0.21 -0.04 7.74 8.43 1dxyA1 MET 307 H -0.21 0.54 -0.07 -0.55 8.47 8.18 1dxyA1 MET 307 HA -0.07 0.05 0.48 -0.75 4.52 4.23 1dxyA1 MET 307 HB2 -0.19 0.09 0.21 -0.04 2.15 2.21 1dxyA1 MET 307 HB3 -0.18 -0.05 0.06 -0.04 2.03 1.83 1dxyA1 MET 307 HG2 -0.66 0.16 0.14 -0.04 2.63 2.23 1dxyA1 MET 307 HG3 -0.46 0.11 0.07 -0.04 2.56 2.24 1dxyA1 MET 307 HE3 -0.53 -0.03 -0.08 -0.04 2.10 1.42 1dxyA1 VAL 308 H -0.24 0.43 -0.23 -0.55 8.24 7.65 1dxyA1 VAL 308 HA -0.25 0.02 0.36 -0.75 4.13 3.51 1dxyA1 VAL 308 HB -0.25 0.11 0.18 -0.04 2.12 2.12 1dxyA1 VAL 308 HG13 -0.51 -0.02 -0.28 -0.04 0.97 0.12 1dxyA1 VAL 308 HG23 -0.50 0.03 0.03 -0.04 0.95 0.47 1dxyA1 TYR 309 H -0.09 0.66 0.10 -0.55 8.29 8.41 1dxyA1 TYR 309 HA -0.15 0.04 0.29 -0.75 4.56 3.98 1dxyA1 TYR 309 HB2 -0.32 0.08 0.14 -0.04 3.06 2.91 1dxyA1 TYR 309 HB3 0.11 -0.01 -0.06 -0.04 2.98 2.98 1dxyA1 TYR 309 HD2 -0.17 0.02 0.04 -0.04 7.15 7.01 1dxyA1 TYR 309 HE2 0.09 -0.00 0.01 -0.04 6.85 6.91 1dxyA1 PHE 310 H -0.02 0.67 -0.08 -0.55 8.34 8.36 1dxyA1 PHE 310 HA -0.08 0.03 0.49 -0.75 4.62 4.30 1dxyA1 PHE 310 HB2 0.05 0.21 0.12 -0.04 3.15 3.49 1dxyA1 PHE 310 HB3 0.01 -0.07 -0.03 -0.04 3.06 2.92 1dxyA1 PHE 310 HD2 0.07 -0.07 -0.13 -0.04 7.28 7.10 1dxyA1 PHE 310 HE2 0.04 0.05 -0.00 -0.04 7.38 7.43 1dxyA1 PHE 310 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 1dxyA1 SER 311 H 0.10 0.47 -0.16 -0.55 8.46 8.32 1dxyA1 SER 311 HA 0.26 0.03 0.34 -0.75 4.49 4.36 1dxyA1 SER 311 HB2 0.08 -0.06 -0.23 -0.04 3.95 3.70 1dxyA1 SER 311 HB3 0.10 0.05 0.07 -0.04 3.93 4.10 1dxyA1 LEU 312 H -0.18 0.55 -0.22 -0.55 8.37 7.97 1dxyA1 LEU 312 HA -0.24 0.01 0.30 -0.75 4.35 3.68 1dxyA1 LEU 312 HB2 -0.94 0.10 0.04 -0.04 1.64 0.81 1dxyA1 LEU 312 HB3 -1.59 -0.00 -0.06 -0.04 1.64 -0.06 1dxyA1 LEU 312 HG -0.45 0.14 -0.00 -0.04 1.64 1.29 1dxyA1 LEU 312 HD13 -1.34 -0.02 -0.15 -0.04 0.93 -0.62 1dxyA1 LEU 312 HD23 -0.43 -0.02 -0.14 -0.04 0.89 0.27 1dxyA1 GLN 313 H -0.01 0.45 -0.28 -0.55 8.47 8.08 1dxyA1 GLN 313 HA 0.16 0.05 0.40 -0.75 4.36 4.21 1dxyA1 GLN 313 HB2 0.15 0.07 0.12 -0.04 2.15 2.45 1dxyA1 GLN 313 HB3 -0.12 0.10 0.17 -0.04 2.02 2.13 1dxyA1 GLN 313 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.26 1dxyA1 GLN 313 HG3 -0.11 -0.05 -0.17 -0.04 2.39 2.01 1dxyA1 GLN 313 HE21 0.12 0.04 -0.01 -0.04 6.97 7.07 1dxyA1 GLN 313 HE22 0.21 0.03 0.00 -0.04 7.69 7.88 1dxyA1 HIS 314 H -0.12 0.56 -0.21 -0.55 8.41 8.10 1dxyA1 HIS 314 HA -0.17 -0.05 0.43 -0.75 4.63 4.07 1dxyA1 HIS 314 HB2 -0.05 0.21 0.13 -0.04 3.26 3.52 1dxyA1 HIS 314 HB3 -0.23 -0.08 -0.03 -0.04 3.20 2.81 1dxyA1 HIS 314 HD2 0.03 -0.00 -0.24 -0.04 6.97 6.71 1dxyA1 HIS 314 HE1 -0.13 -0.08 -0.01 -0.04 7.75 7.49 1dxyA1 LEU 315 H 0.06 0.45 -0.32 -0.55 8.37 8.02 1dxyA1 LEU 315 HA 0.18 -0.01 0.26 -0.75 4.35 4.02 1dxyA1 LEU 315 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 1dxyA1 LEU 315 HB3 0.06 0.16 0.09 -0.04 1.64 1.90 1dxyA1 LEU 315 HG 0.15 0.04 -0.22 -0.04 1.64 1.57 1dxyA1 LEU 315 HD13 0.24 -0.02 -0.08 -0.04 0.93 1.03 1dxyA1 LEU 315 HD23 0.09 -0.02 -0.28 -0.04 0.89 0.64 1dxyA1 VAL 316 H 0.11 0.60 -0.09 -0.55 8.24 8.30 1dxyA1 VAL 316 HA 0.12 0.03 0.30 -0.75 4.13 3.83 1dxyA1 VAL 316 HB 0.16 0.05 0.14 -0.04 2.12 2.43 1dxyA1 VAL 316 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.93 1dxyA1 VAL 316 HG23 0.37 0.03 -0.02 -0.04 0.95 1.29 1dxyA1 ASP 317 H -0.01 0.53 -0.35 -0.55 8.40 8.02 1dxyA1 ASP 317 HA -0.02 -0.04 0.42 -0.75 4.63 4.23 1dxyA1 ASP 317 HB2 -0.15 0.13 0.26 -0.04 2.71 2.91 1dxyA1 ASP 317 HB3 -0.14 0.22 0.14 -0.04 2.70 2.87 1dxyA1 PHE 318 H -0.15 0.59 -0.08 -0.55 8.34 8.16 1dxyA1 PHE 318 HA -0.37 -0.08 0.24 -0.75 4.62 3.67 1dxyA1 PHE 318 HB2 -0.55 0.16 0.14 -0.04 3.15 2.85 1dxyA1 PHE 318 HB3 -2.45 0.01 -0.10 -0.04 3.06 0.48 1dxyA1 PHE 318 HD2 -0.15 -0.00 -0.28 -0.04 7.28 6.81 1dxyA1 PHE 318 HE2 0.05 -0.04 -0.26 -0.04 7.38 7.09 1dxyA1 PHE 318 HZ 0.04 0.09 -0.22 -0.04 7.32 7.18 1dxyA1 LEU 319 H -0.07 0.63 -0.11 -0.55 8.37 8.27 1dxyA1 LEU 319 HA 0.08 0.03 0.32 -0.75 4.35 4.03 1dxyA1 LEU 319 HB2 0.08 0.05 0.04 -0.04 1.64 1.77 1dxyA1 LEU 319 HB3 0.12 -0.03 0.07 -0.04 1.64 1.76 1dxyA1 LEU 319 HG 0.11 0.06 -0.00 -0.04 1.64 1.77 1dxyA1 LEU 319 HD13 0.18 -0.03 -0.17 -0.04 0.93 0.87 1dxyA1 LEU 319 HD23 0.35 0.03 0.03 -0.04 0.89 1.26 1dxyA1 THR 320 H 0.01 0.21 -0.46 -0.55 8.28 7.49 1dxyA1 THR 320 HA 0.05 0.23 1.16 -0.75 4.39 5.07 1dxyA1 THR 320 HB 0.03 -0.08 0.03 -0.04 4.32 4.26 1dxyA1 THR 320 HG23 0.05 0.00 -0.10 -0.04 1.22 1.13 1dxyA1 LYS 321 H 0.01 0.58 0.31 -0.55 8.42 8.77 1dxyA1 LYS 321 HA 0.03 0.15 0.88 -0.75 4.32 4.62 1dxyA1 LYS 321 HB2 0.00 0.07 0.11 -0.04 1.87 2.02 1dxyA1 LYS 321 HB3 0.02 -0.07 0.15 -0.04 1.79 1.84 1dxyA1 LYS 321 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1dxyA1 LYS 321 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 1dxyA1 LYS 321 HD2 -0.01 0.01 0.04 -0.04 1.69 1.68 1dxyA1 LYS 321 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1dxyA1 LYS 321 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1dxyA1 LYS 321 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 1dxyA1 GLY 322 H 0.04 0.37 0.07 -0.55 8.43 8.36 1dxyA1 GLY 322 HA2 0.12 0.20 0.41 -0.51 4.01 4.23 1dxyA1 GLY 322 HA3 0.11 0.01 0.38 -0.51 4.01 4.00 1dxyA1 GLU 323 H 0.05 0.28 -0.35 -0.55 8.60 8.03 1dxyA1 GLU 323 HA 0.20 0.09 0.54 -0.75 4.29 4.37 1dxyA1 GLU 323 HB2 0.04 0.02 -0.13 -0.04 2.09 1.98 1dxyA1 GLU 323 HB3 0.03 -0.09 -0.00 -0.04 1.99 1.89 1dxyA1 GLU 323 HG2 0.10 -0.02 0.07 -0.04 2.34 2.45 1dxyA1 GLU 323 HG3 0.09 0.17 -0.43 -0.04 2.34 2.13 1dxyA1 THR 324 H -0.07 0.33 0.14 -0.55 8.28 8.14 1dxyA1 THR 324 HA -0.12 0.12 0.43 -0.75 4.39 4.08 1dxyA1 THR 324 HB -0.66 0.17 -0.17 -0.04 4.32 3.62 1dxyA1 THR 324 HG23 -0.77 -0.06 -0.19 -0.04 1.22 0.16 1dxyA1 SER 325 H -0.02 0.19 0.11 -0.55 8.46 8.19 1dxyA1 SER 325 HA -0.04 0.11 0.38 -0.75 4.49 4.19 1dxyA1 SER 325 HB2 -0.02 0.01 0.09 -0.04 3.95 4.00 1dxyA1 SER 325 HB3 -0.02 0.03 0.12 -0.04 3.93 4.03 1dxyA1 THR 326 H -0.28 0.06 -0.32 -0.55 8.28 7.19 1dxyA1 THR 326 HA -0.11 0.27 1.00 -0.75 4.39 4.80 1dxyA1 THR 326 HB -0.22 -0.12 0.19 -0.04 4.32 4.13 1dxyA1 THR 326 HG23 -0.08 -0.03 -0.08 -0.04 1.22 0.99 1dxyA1 GLU 327 H -0.09 0.33 -0.19 -0.55 8.60 8.11 1dxyA1 GLU 327 HA 0.10 0.21 0.77 -0.75 4.29 4.62 1dxyA1 GLU 327 HB2 0.23 -0.04 0.12 -0.04 2.09 2.36 1dxyA1 GLU 327 HB3 0.07 -0.01 0.14 -0.04 1.99 2.15 1dxyA1 GLU 327 HG2 0.10 -0.11 -0.29 -0.04 2.34 1.99 1dxyA1 GLU 327 HG3 0.20 0.19 0.09 -0.04 2.34 2.78 1dxyA1 VAL 328 H 0.07 0.59 0.29 -0.55 8.24 8.64 1dxyA1 VAL 328 HA 0.00 0.09 0.83 -0.75 4.13 4.30 1dxyA1 VAL 328 HB 0.00 0.02 -0.00 -0.04 2.12 2.10 1dxyA1 VAL 328 HG13 -0.01 -0.05 -0.06 -0.04 0.97 0.81 1dxyA1 VAL 328 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.85 1dxyA1 THR 329 H -0.01 0.05 0.11 -0.55 8.28 7.89 1dxyA1 THR 329 HA -0.02 0.25 0.77 -0.75 4.39 4.63 1dxyA1 THR 329 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1dxyA1 THR 329 HG23 0.02 0.02 -0.23 -0.04 1.22 0.99 1dxyA1 GLY 330 H -0.02 0.01 -0.02 -0.55 8.43 7.86 1dxyA1 GLY 330 HA2 -0.03 0.11 0.20 -0.51 4.01 3.78 1dxyA1 GLY 330 HA3 -0.02 0.16 0.26 -0.51 4.01 3.90