============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 6 1.000 79.496 87.820 14.595 -99.200 -91.000 PHE 15 1.000 71.646 88.612 20.073 -99.200 -91.000 TYR 18 0.840 67.748 94.731 25.235 -99.200 -91.000 TYR 22 0.840 60.756 86.172 26.970 -99.200 -91.000 TYR 38 0.840 72.996 78.391 12.368 -99.200 -91.000 PHE 47 1.000 74.877 74.864 6.009 -99.200 -91.000 HIS 53 0.900 78.456 75.919 -6.484 -99.200 -91.000 TYR 54 0.840 73.972 75.721 -4.752 -99.200 -91.000 PHE 58 1.000 69.813 80.890 -7.487 -99.200 -91.000 TYR 66 0.840 79.543 102.980 -8.029 -99.200 -91.000 HIS 67 0.900 85.158 106.892 -4.667 -99.200 -91.000 TYR 74 0.840 74.337 116.997 -4.209 -99.200 -91.000 TRP 75 1.040 75.642 114.335 0.311 -99.200 -91.000 TRP6 75 1.020 75.438 111.998 0.582 -99.200 -91.000 PHE 81 1.000 84.830 103.800 -1.442 -99.200 -91.000 HIS 89 0.900 68.276 85.196 -9.141 -99.200 -91.000 HIS 93 0.900 68.114 92.929 2.385 -99.200 -91.000 HIS 121 0.900 60.884 85.810 3.649 -99.200 -91.000 PHE 132 1.000 69.496 75.090 -2.316 -99.200 -91.000 TYR 139 0.840 50.430 78.903 5.009 -99.200 -91.000 PHE 152 1.000 52.110 84.534 -14.263 -99.200 -91.000 TRP 181 1.040 58.429 74.776 11.427 -99.200 -91.000 TRP6 181 1.020 59.222 76.180 13.203 -99.200 -91.000 PHE 189 1.000 64.499 75.883 7.946 -99.200 -91.000 TYR 190 0.840 57.919 80.446 9.867 -99.200 -91.000 HIS 199 0.900 68.847 80.975 20.353 -99.200 -91.000 TYR 201 0.840 63.395 80.815 12.634 -99.200 -91.000 PHE 206 1.000 72.255 80.833 7.369 -99.200 -91.000 PHE 222 1.000 88.570 102.271 1.528 -99.200 -91.000 PHE 243 1.000 74.675 98.776 11.354 -99.200 -91.000 PHE 246 1.000 82.791 96.204 9.713 -99.200 -91.000 TYR 248 0.840 78.700 90.995 18.753 -99.200 -91.000 HIS 271 0.900 66.494 100.192 18.425 -99.200 -91.000 HIS 284 0.900 56.672 88.905 15.496 -99.200 -91.000 TYR 287 0.840 62.942 92.477 27.755 -99.200 -91.000 TYR 288 0.840 66.020 99.656 24.327 -99.200 -91.000 TYR 291 0.840 55.358 99.433 26.881 -99.200 -91.000 TYR 293 0.840 58.379 93.917 11.748 -99.200 -91.000 HIS 300 0.900 69.846 96.576 14.401 -99.200 -91.000 TYR 302 0.840 75.287 93.581 23.056 -99.200 -91.000 TYR 303 0.840 74.661 95.124 17.075 -99.200 -91.000 TYR 311 0.840 70.239 101.449 16.416 -99.200 -91.000 PHE 323 1.000 63.201 106.350 -5.562 -99.200 -91.000 HIS 340 0.900 63.251 105.648 4.640 -99.200 -91.000 TYR 344 0.840 71.990 110.007 10.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1qA1 LEU 16 HA 0.04 -0.09 0.15 -0.75 4.35 3.70 1x1qA1 LEU 16 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 1x1qA1 LEU 16 HB3 0.04 0.05 -0.01 -0.04 1.64 1.68 1x1qA1 LEU 16 HG 0.07 -0.00 -0.45 -0.04 1.64 1.21 1x1qA1 LEU 16 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 1x1qA1 LEU 16 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1x1qA1 THR 17 H 0.04 0.18 -0.03 -0.55 8.28 7.91 1x1qA1 THR 17 HA 0.02 0.16 0.75 -0.75 4.39 4.57 1x1qA1 THR 17 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 1x1qA1 THR 17 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 1x1qA1 LEU 18 H 0.03 0.21 0.06 -0.55 8.37 8.12 1x1qA1 LEU 18 HA 0.03 0.06 0.56 -0.75 4.35 4.25 1x1qA1 LEU 18 HB2 -0.00 0.13 0.15 -0.04 1.64 1.88 1x1qA1 LEU 18 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 1x1qA1 LEU 18 HG 0.14 -0.01 -0.02 -0.04 1.64 1.71 1x1qA1 LEU 18 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.03 1x1qA1 LEU 18 HD23 0.18 -0.02 -0.14 -0.04 0.89 0.86 1x1qA1 PRO 19 HA -0.30 0.10 0.33 -0.51 4.44 4.06 1x1qA1 PRO 19 HB2 -1.25 -0.07 -0.02 -0.04 2.28 0.90 1x1qA1 PRO 19 HB3 -1.29 0.01 0.07 -0.04 2.02 0.76 1x1qA1 PRO 19 HG2 0.05 -0.03 0.04 -0.04 2.03 2.06 1x1qA1 PRO 19 HG3 -0.13 0.11 0.05 -0.04 2.03 2.02 1x1qA1 PRO 19 HD2 -0.01 0.01 0.17 -0.04 3.68 3.81 1x1qA1 PRO 19 HD3 0.01 0.19 0.30 -0.04 3.65 4.11 1x1qA1 ASP 20 H -0.52 0.12 -0.08 -0.55 8.40 7.38 1x1qA1 ASP 20 HA -0.15 0.15 0.54 -0.75 4.63 4.42 1x1qA1 ASP 20 HB2 -0.12 0.12 -0.14 -0.04 2.71 2.52 1x1qA1 ASP 20 HB3 -0.13 -0.06 0.07 -0.04 2.70 2.54 1x1qA1 PHE 21 H -0.34 0.08 -0.06 -0.55 8.34 7.46 1x1qA1 PHE 21 HA -0.18 0.09 0.41 -0.75 4.62 4.19 1x1qA1 PHE 21 HB2 -0.17 0.20 0.10 -0.04 3.15 3.23 1x1qA1 PHE 21 HB3 -0.81 -0.04 0.11 -0.04 3.06 2.28 1x1qA1 PHE 21 HD2 0.05 0.05 -0.02 -0.04 7.28 7.32 1x1qA1 PHE 21 HE2 0.12 0.03 -0.09 -0.04 7.38 7.39 1x1qA1 PHE 21 HZ 0.10 0.01 -0.17 -0.04 7.32 7.22 1x1qA1 PRO 22 HA -0.07 0.10 0.44 -0.51 4.44 4.40 1x1qA1 PRO 22 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.20 1x1qA1 PRO 22 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1x1qA1 PRO 22 HG2 -0.30 -0.02 0.04 -0.04 2.03 1.70 1x1qA1 PRO 22 HG3 0.08 0.10 0.08 -0.04 2.03 2.24 1x1qA1 PRO 22 HD2 -0.30 0.04 0.23 -0.04 3.68 3.62 1x1qA1 PRO 22 HD3 -0.01 0.17 0.16 -0.04 3.65 3.93 1x1qA1 LEU 23 H -0.32 0.12 -0.46 -0.55 8.37 7.17 1x1qA1 LEU 23 HA -0.25 0.13 0.52 -0.75 4.35 3.99 1x1qA1 LEU 23 HB2 0.04 -0.03 -0.08 -0.04 1.64 1.53 1x1qA1 LEU 23 HB3 -0.34 -0.06 -0.02 -0.04 1.64 1.18 1x1qA1 LEU 23 HG -0.11 0.03 -0.39 -0.04 1.64 1.13 1x1qA1 LEU 23 HD13 -0.56 -0.03 -0.08 -0.04 0.93 0.23 1x1qA1 LEU 23 HD23 -0.20 0.05 0.12 -0.04 0.89 0.82 1x1qA1 PRO 24 HA -0.84 0.13 0.21 -0.51 4.44 3.43 1x1qA1 PRO 24 HB2 -0.62 -0.16 -0.25 -0.04 2.28 1.22 1x1qA1 PRO 24 HB3 -1.89 -0.02 -0.23 -0.04 2.02 -0.16 1x1qA1 PRO 24 HG2 -0.15 0.11 -0.13 -0.04 2.03 1.82 1x1qA1 PRO 24 HG3 -0.07 -0.00 -0.03 -0.04 2.03 1.88 1x1qA1 PRO 24 HD2 -0.02 0.16 0.10 -0.04 3.68 3.88 1x1qA1 PRO 24 HD3 -0.02 0.01 0.20 -0.04 3.65 3.80 1x1qA1 ASP 25 H -0.34 0.29 0.22 -0.55 8.40 8.03 1x1qA1 ASP 25 HA -0.14 0.31 0.66 -0.75 4.63 4.70 1x1qA1 ASP 25 HB2 -0.10 -0.04 0.22 -0.04 2.71 2.75 1x1qA1 ASP 25 HB3 -0.13 0.14 0.18 -0.04 2.70 2.85 1x1qA1 ALA 26 H -0.08 0.18 0.16 -0.55 8.40 8.10 1x1qA1 ALA 26 HA -0.02 0.17 0.33 -0.75 4.34 4.06 1x1qA1 ALA 26 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1x1qA1 ARG 27 H -0.13 0.01 -0.27 -0.55 8.46 7.52 1x1qA1 ARG 27 HA -0.07 0.20 0.56 -0.75 4.34 4.27 1x1qA1 ARG 27 HB2 -0.12 -0.04 -0.03 -0.04 1.90 1.67 1x1qA1 ARG 27 HB3 -0.10 0.01 0.10 -0.04 1.80 1.76 1x1qA1 ARG 27 HG2 -0.06 0.03 -0.00 -0.04 1.67 1.60 1x1qA1 ARG 27 HG3 -0.06 -0.00 -0.08 -0.04 1.67 1.50 1x1qA1 ARG 27 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.15 1x1qA1 ARG 27 HD3 -0.07 -0.07 0.01 -0.04 3.22 3.06 1x1qA1 GLY 28 H -0.44 0.64 -0.42 -0.55 8.43 7.67 1x1qA1 GLY 28 HA2 -0.96 0.13 0.22 -0.51 4.01 2.89 1x1qA1 GLY 28 HA3 -1.02 0.09 0.57 -0.51 4.01 3.14 1x1qA1 ARG 29 H -0.27 -0.04 -0.06 -0.55 8.46 7.54 1x1qA1 ARG 29 HA 0.01 0.29 0.96 -0.75 4.34 4.85 1x1qA1 ARG 29 HB2 -0.10 -0.16 0.05 -0.04 1.90 1.65 1x1qA1 ARG 29 HB3 -0.01 0.37 -0.14 -0.04 1.80 1.98 1x1qA1 ARG 29 HG2 -0.11 -0.10 -0.40 -0.04 1.67 1.03 1x1qA1 ARG 29 HG3 -0.07 -0.03 -0.13 -0.04 1.67 1.41 1x1qA1 ARG 29 HD2 0.03 0.14 -0.29 -0.04 3.22 3.06 1x1qA1 ARG 29 HD3 0.05 0.01 -0.52 -0.04 3.22 2.73 1x1qA1 PHE 30 H 0.33 0.81 0.08 -0.55 8.34 9.00 1x1qA1 PHE 30 HA -0.12 0.09 0.74 -0.75 4.62 4.58 1x1qA1 PHE 30 HB2 0.16 -0.02 0.01 -0.04 3.15 3.27 1x1qA1 PHE 30 HB3 -0.02 0.01 0.01 -0.04 3.06 3.02 1x1qA1 PHE 30 HD2 0.03 0.06 -0.12 -0.04 7.28 7.21 1x1qA1 PHE 30 HE2 0.08 0.09 -0.15 -0.04 7.38 7.35 1x1qA1 PHE 30 HZ 0.05 0.06 -0.05 -0.04 7.32 7.34 1x1qA1 GLY 31 H -0.02 0.18 -0.10 -0.55 8.43 7.95 1x1qA1 GLY 31 HA2 0.08 0.04 0.27 -0.51 4.01 3.89 1x1qA1 GLY 31 HA3 0.22 0.13 0.54 -0.51 4.01 4.39 1x1qA1 PRO 32 HA -0.02 0.10 0.51 -0.51 4.44 4.52 1x1qA1 PRO 32 HB2 -0.08 -0.01 -0.00 -0.04 2.28 2.15 1x1qA1 PRO 32 HB3 -0.09 0.00 0.04 -0.04 2.02 1.94 1x1qA1 PRO 32 HG2 -1.37 0.04 -0.03 -0.04 2.03 0.62 1x1qA1 PRO 32 HG3 -0.36 0.05 0.02 -0.04 2.03 1.70 1x1qA1 PRO 32 HD2 -0.01 0.17 0.27 -0.04 3.68 4.07 1x1qA1 PRO 32 HD3 -0.01 0.09 0.15 -0.04 3.65 3.84 1x1qA1 TYR 33 H 0.02 0.33 -0.21 -0.55 8.29 7.88 1x1qA1 TYR 33 HA 0.37 0.07 0.58 -0.75 4.56 4.83 1x1qA1 TYR 33 HB2 0.18 0.01 0.08 -0.04 3.06 3.29 1x1qA1 TYR 33 HB3 0.07 0.16 0.23 -0.04 2.98 3.40 1x1qA1 TYR 33 HD2 -0.09 0.07 -0.24 -0.04 7.15 6.86 1x1qA1 TYR 33 HE2 -0.32 0.01 -0.14 -0.04 6.85 6.36 1x1qA1 GLY 34 H 0.38 0.58 0.23 -0.55 8.43 9.07 1x1qA1 GLY 34 HA2 0.28 0.00 0.45 -0.51 4.01 4.23 1x1qA1 GLY 34 HA3 0.30 0.20 1.03 -0.51 4.01 5.03 1x1qA1 GLY 35 H 0.04 0.51 0.02 -0.55 8.43 8.45 1x1qA1 GLY 35 HA2 -0.11 0.24 0.29 -0.51 4.01 3.92 1x1qA1 GLY 35 HA3 -0.20 -0.02 0.39 -0.51 4.01 3.67 1x1qA1 ARG 36 H -0.29 0.11 0.07 -0.55 8.46 7.80 1x1qA1 ARG 36 HA 0.06 0.33 0.86 -0.75 4.34 4.84 1x1qA1 ARG 36 HB2 0.08 -0.03 0.12 -0.04 1.90 2.03 1x1qA1 ARG 36 HB3 0.11 0.04 0.04 -0.04 1.80 1.96 1x1qA1 ARG 36 HG2 0.00 0.04 0.05 -0.04 1.67 1.72 1x1qA1 ARG 36 HG3 -0.04 -0.07 0.23 -0.04 1.67 1.76 1x1qA1 ARG 36 HD2 0.03 -0.03 0.02 -0.04 3.22 3.19 1x1qA1 ARG 36 HD3 0.04 -0.06 0.02 -0.04 3.22 3.19 1x1qA1 TYR 37 H 0.12 0.50 0.02 -0.55 8.29 8.38 1x1qA1 TYR 37 HA 0.04 0.14 0.63 -0.75 4.56 4.62 1x1qA1 TYR 37 HB2 0.08 -0.17 0.08 -0.04 3.06 3.00 1x1qA1 TYR 37 HB3 0.04 0.00 0.05 -0.04 2.98 3.03 1x1qA1 TYR 37 HD2 0.07 -0.01 -0.23 -0.04 7.15 6.94 1x1qA1 TYR 37 HE2 0.05 0.02 -0.06 -0.04 6.85 6.82 1x1qA1 VAL 38 H 0.07 0.49 0.05 -0.55 8.24 8.31 1x1qA1 VAL 38 HA 0.10 0.14 0.87 -0.75 4.13 4.49 1x1qA1 VAL 38 HB 0.08 -0.02 0.05 -0.04 2.12 2.19 1x1qA1 VAL 38 HG13 0.14 -0.02 -0.34 -0.04 0.97 0.71 1x1qA1 VAL 38 HG23 0.06 0.06 -0.16 -0.04 0.95 0.88 1x1qA1 PRO 39 HA 0.02 0.10 0.48 -0.51 4.44 4.53 1x1qA1 PRO 39 HB2 -0.00 -0.09 0.08 -0.04 2.28 2.22 1x1qA1 PRO 39 HB3 0.00 0.06 0.14 -0.04 2.02 2.19 1x1qA1 PRO 39 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 1x1qA1 PRO 39 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 1x1qA1 PRO 39 HD2 0.04 0.10 0.18 -0.04 3.68 3.95 1x1qA1 PRO 39 HD3 0.06 0.17 0.21 -0.04 3.65 4.04 1x1qA1 GLU 40 H -0.00 0.17 0.20 -0.55 8.60 8.42 1x1qA1 GLU 40 HA -0.01 0.13 0.43 -0.75 4.29 4.08 1x1qA1 GLU 40 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.12 1x1qA1 GLU 40 HB3 -0.02 0.06 0.11 -0.04 1.99 2.10 1x1qA1 GLU 40 HG2 -0.01 0.06 0.09 -0.04 2.34 2.44 1x1qA1 GLU 40 HG3 -0.00 -0.04 0.13 -0.04 2.34 2.39 1x1qA1 THR 41 H -0.03 -0.03 -0.47 -0.55 8.28 7.20 1x1qA1 THR 41 HA -0.07 0.15 0.48 -0.75 4.39 4.20 1x1qA1 THR 41 HB -0.08 0.08 -0.03 -0.04 4.32 4.25 1x1qA1 THR 41 HG23 -0.05 0.00 0.00 -0.04 1.22 1.14 1x1qA1 LEU 42 H -0.04 0.28 -0.20 -0.55 8.37 7.86 1x1qA1 LEU 42 HA -0.20 0.14 0.58 -0.75 4.35 4.12 1x1qA1 LEU 42 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 1x1qA1 LEU 42 HB3 0.04 0.03 -0.08 -0.04 1.64 1.59 1x1qA1 LEU 42 HG -0.02 -0.07 -0.05 -0.04 1.64 1.47 1x1qA1 LEU 42 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1x1qA1 LEU 42 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1x1qA1 ILE 43 H -0.03 0.19 -0.22 -0.55 8.25 7.64 1x1qA1 ILE 43 HA -0.00 0.02 0.28 -0.75 4.18 3.73 1x1qA1 ILE 43 HB -0.03 0.14 0.12 -0.04 1.89 2.08 1x1qA1 ILE 43 HG12 -0.01 0.04 0.07 -0.04 1.49 1.55 1x1qA1 ILE 43 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.16 1x1qA1 ILE 43 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1x1qA1 ILE 43 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1x1qA1 PRO 44 HA -0.05 0.02 0.43 -0.51 4.44 4.34 1x1qA1 PRO 44 HB2 -0.08 0.06 -0.01 -0.04 2.28 2.21 1x1qA1 PRO 44 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 1x1qA1 PRO 44 HG2 -0.15 0.06 0.01 -0.04 2.03 1.91 1x1qA1 PRO 44 HG3 -0.09 0.04 0.05 -0.04 2.03 1.99 1x1qA1 PRO 44 HD2 -0.08 0.07 -0.42 -0.04 3.68 3.21 1x1qA1 PRO 44 HD3 -0.06 0.11 0.10 -0.04 3.65 3.77 1x1qA1 ALA 45 H -0.21 0.24 -0.23 -0.55 8.40 7.66 1x1qA1 ALA 45 HA -0.15 0.07 0.45 -0.75 4.34 3.96 1x1qA1 ALA 45 HB3 -0.78 0.04 0.11 -0.04 1.41 0.74 1x1qA1 LEU 46 H -0.03 0.48 -0.04 -0.55 8.37 8.24 1x1qA1 LEU 46 HA 0.18 0.02 0.47 -0.75 4.35 4.28 1x1qA1 LEU 46 HB2 0.06 0.05 0.12 -0.04 1.64 1.82 1x1qA1 LEU 46 HB3 0.07 0.16 0.10 -0.04 1.64 1.93 1x1qA1 LEU 46 HG 0.21 0.04 0.01 -0.04 1.64 1.86 1x1qA1 LEU 46 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 1x1qA1 LEU 46 HD23 0.47 0.02 -0.06 -0.04 0.89 1.28 1x1qA1 GLU 47 H -0.00 0.56 -0.08 -0.55 8.60 8.53 1x1qA1 GLU 47 HA -0.01 0.04 0.53 -0.75 4.29 4.09 1x1qA1 GLU 47 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.04 1x1qA1 GLU 47 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 1x1qA1 GLU 47 HG2 -0.02 0.23 0.18 -0.04 2.34 2.69 1x1qA1 GLU 47 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 1x1qA1 GLU 48 H -0.00 0.49 -0.19 -0.55 8.60 8.35 1x1qA1 GLU 48 HA 0.00 -0.01 0.45 -0.75 4.29 3.98 1x1qA1 GLU 48 HB2 -0.01 0.02 0.14 -0.04 2.09 2.21 1x1qA1 GLU 48 HB3 0.03 0.15 0.19 -0.04 1.99 2.32 1x1qA1 GLU 48 HG2 0.04 -0.03 -0.07 -0.04 2.34 2.24 1x1qA1 GLU 48 HG3 0.01 -0.07 0.03 -0.04 2.34 2.28 1x1qA1 LEU 49 H 0.05 0.48 -0.13 -0.55 8.37 8.22 1x1qA1 LEU 49 HA 0.05 0.06 0.40 -0.75 4.35 4.11 1x1qA1 LEU 49 HB2 0.06 0.05 0.14 -0.04 1.64 1.84 1x1qA1 LEU 49 HB3 -0.03 0.11 0.25 -0.04 1.64 1.92 1x1qA1 LEU 49 HG -0.19 -0.02 -0.23 -0.04 1.64 1.16 1x1qA1 LEU 49 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1x1qA1 LEU 49 HD23 -0.62 -0.01 -0.01 -0.04 0.89 0.21 1x1qA1 GLU 50 H -0.05 0.71 0.04 -0.55 8.60 8.75 1x1qA1 GLU 50 HA -0.05 0.00 0.38 -0.75 4.29 3.87 1x1qA1 GLU 50 HB2 -0.21 0.04 0.12 -0.04 2.09 2.00 1x1qA1 GLU 50 HB3 -0.06 0.04 0.17 -0.04 1.99 2.10 1x1qA1 GLU 50 HG2 -0.01 -0.01 -0.24 -0.04 2.34 2.03 1x1qA1 GLU 50 HG3 -0.09 -0.03 -0.00 -0.04 2.34 2.18 1x1qA1 ALA 51 H -0.01 0.53 -0.25 -0.55 8.40 8.13 1x1qA1 ALA 51 HA -0.01 -0.03 0.43 -0.75 4.34 3.97 1x1qA1 ALA 51 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 1x1qA1 ALA 52 H 0.02 0.63 -0.06 -0.55 8.40 8.43 1x1qA1 ALA 52 HA -0.02 -0.03 0.44 -0.75 4.34 3.97 1x1qA1 ALA 52 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1x1qA1 TYR 53 H 0.09 0.61 -0.25 -0.55 8.29 8.18 1x1qA1 TYR 53 HA -0.11 0.03 0.54 -0.75 4.56 4.25 1x1qA1 TYR 53 HB2 -0.03 -0.01 0.03 -0.04 3.06 3.01 1x1qA1 TYR 53 HB3 -0.09 0.09 0.12 -0.04 2.98 3.07 1x1qA1 TYR 53 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.03 1x1qA1 TYR 53 HE2 -0.24 -0.01 -0.09 -0.04 6.85 6.47 1x1qA1 ARG 54 H -0.04 0.67 0.02 -0.55 8.46 8.56 1x1qA1 ARG 54 HA -0.28 0.01 0.36 -0.75 4.34 3.68 1x1qA1 ARG 54 HB2 -0.04 0.17 0.21 -0.04 1.90 2.20 1x1qA1 ARG 54 HB3 -0.08 -0.03 -0.02 -0.04 1.80 1.64 1x1qA1 ARG 54 HG2 -0.05 -0.06 -0.01 -0.04 1.67 1.51 1x1qA1 ARG 54 HG3 -0.08 -0.00 0.05 -0.04 1.67 1.60 1x1qA1 ARG 54 HD2 0.03 0.10 -0.01 -0.04 3.22 3.30 1x1qA1 ARG 54 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 1x1qA1 GLU 55 H -0.12 0.45 -0.26 -0.55 8.60 8.12 1x1qA1 GLU 55 HA -0.11 -0.00 0.43 -0.75 4.29 3.86 1x1qA1 GLU 55 HB2 -0.07 0.03 0.12 -0.04 2.09 2.12 1x1qA1 GLU 55 HB3 -0.10 0.15 0.16 -0.04 1.99 2.15 1x1qA1 GLU 55 HG2 -0.08 -0.03 -0.15 -0.04 2.34 2.04 1x1qA1 GLU 55 HG3 -0.06 -0.07 0.04 -0.04 2.34 2.21 1x1qA1 ALA 56 H -0.26 0.53 -0.05 -0.55 8.40 8.08 1x1qA1 ALA 56 HA -0.29 -0.07 0.44 -0.75 4.34 3.66 1x1qA1 ALA 56 HB3 -0.91 0.03 0.14 -0.04 1.41 0.63 1x1qA1 LYS 57 H -0.50 0.62 -0.17 -0.55 8.42 7.81 1x1qA1 LYS 57 HA -0.02 -0.02 0.34 -0.75 4.32 3.86 1x1qA1 LYS 57 HB2 -0.20 -0.06 0.07 -0.04 1.87 1.63 1x1qA1 LYS 57 HB3 -0.80 0.00 0.07 -0.04 1.79 1.02 1x1qA1 LYS 57 HG2 -0.35 0.29 0.06 -0.04 1.46 1.42 1x1qA1 LYS 57 HG3 -0.20 -0.02 -0.21 -0.04 1.46 0.99 1x1qA1 LYS 57 HD2 -0.68 -0.03 -0.09 -0.04 1.69 0.85 1x1qA1 LYS 57 HD3 -0.20 -0.05 -0.02 -0.04 1.68 1.37 1x1qA1 LYS 57 HE2 -0.17 -0.08 -0.05 -0.04 2.99 2.65 1x1qA1 LYS 57 HE3 0.01 -0.09 -0.07 -0.04 2.99 2.80 1x1qA1 LYS 58 H -0.15 0.37 -0.46 -0.55 8.42 7.63 1x1qA1 LYS 58 HA -0.05 0.10 0.65 -0.75 4.32 4.26 1x1qA1 LYS 58 HB2 -0.07 0.11 0.11 -0.04 1.87 1.98 1x1qA1 LYS 58 HB3 -0.05 -0.12 0.07 -0.04 1.79 1.65 1x1qA1 LYS 58 HG2 -0.08 -0.05 -0.01 -0.04 1.46 1.27 1x1qA1 LYS 58 HG3 -0.13 0.25 0.07 -0.04 1.46 1.61 1x1qA1 LYS 58 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 1x1qA1 LYS 58 HD3 -0.06 -0.10 0.01 -0.04 1.68 1.49 1x1qA1 LYS 58 HE2 -0.07 -0.05 -0.02 -0.04 2.99 2.82 1x1qA1 LYS 58 HE3 -0.10 0.17 -0.02 -0.04 2.99 3.00 1x1qA1 ASP 59 H -0.04 0.32 -0.02 -0.55 8.40 8.11 1x1qA1 ASP 59 HA 0.01 0.10 0.57 -0.75 4.63 4.55 1x1qA1 ASP 59 HB2 -0.02 0.10 0.14 -0.04 2.71 2.88 1x1qA1 ASP 59 HB3 0.04 0.10 0.26 -0.04 2.70 3.06 1x1qA1 PRO 60 HA 0.04 0.14 0.46 -0.51 4.44 4.56 1x1qA1 PRO 60 HB2 0.02 -0.02 0.05 -0.04 2.28 2.28 1x1qA1 PRO 60 HB3 0.01 0.05 0.12 -0.04 2.02 2.17 1x1qA1 PRO 60 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 1x1qA1 PRO 60 HG3 0.01 0.14 0.13 -0.04 2.03 2.28 1x1qA1 PRO 60 HD2 0.01 0.00 0.26 -0.04 3.68 3.92 1x1qA1 PRO 60 HD3 0.01 0.35 0.39 -0.04 3.65 4.35 1x1qA1 ALA 61 H 0.05 0.11 -0.24 -0.55 8.40 7.77 1x1qA1 ALA 61 HA 0.03 0.08 0.43 -0.75 4.34 4.12 1x1qA1 ALA 61 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1x1qA1 PHE 62 H 0.20 0.17 -0.23 -0.55 8.34 7.92 1x1qA1 PHE 62 HA 0.01 0.07 0.47 -0.75 4.62 4.41 1x1qA1 PHE 62 HB2 0.00 -0.06 0.13 -0.04 3.15 3.18 1x1qA1 PHE 62 HB3 0.01 0.32 0.20 -0.04 3.06 3.55 1x1qA1 PHE 62 HD2 0.03 0.06 -0.13 -0.04 7.28 7.20 1x1qA1 PHE 62 HE2 0.17 0.00 -0.31 -0.04 7.38 7.20 1x1qA1 PHE 62 HZ 0.23 0.11 -0.06 -0.04 7.32 7.56 1x1qA1 LEU 63 H 0.18 0.59 -0.02 -0.55 8.37 8.57 1x1qA1 LEU 63 HA 0.01 -0.02 0.29 -0.75 4.35 3.88 1x1qA1 LEU 63 HB2 0.05 -0.03 0.11 -0.04 1.64 1.73 1x1qA1 LEU 63 HB3 0.05 0.11 -0.03 -0.04 1.64 1.73 1x1qA1 LEU 63 HG 0.14 0.26 -0.10 -0.04 1.64 1.90 1x1qA1 LEU 63 HD13 0.04 0.03 -0.04 -0.04 0.93 0.92 1x1qA1 LEU 63 HD23 0.16 0.01 -0.03 -0.04 0.89 0.99 1x1qA1 GLU 64 H 0.02 0.64 -0.19 -0.55 8.60 8.53 1x1qA1 GLU 64 HA 0.00 0.05 0.40 -0.75 4.29 3.99 1x1qA1 GLU 64 HB2 0.00 0.01 0.13 -0.04 2.09 2.20 1x1qA1 GLU 64 HB3 -0.00 0.07 0.15 -0.04 1.99 2.17 1x1qA1 GLU 64 HG2 -0.03 -0.01 -0.25 -0.04 2.34 2.01 1x1qA1 GLU 64 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1x1qA1 GLU 65 H -0.03 0.43 -0.28 -0.55 8.60 8.17 1x1qA1 GLU 65 HA -0.04 -0.02 0.47 -0.75 4.29 3.95 1x1qA1 GLU 65 HB2 -0.01 0.08 0.17 -0.04 2.09 2.28 1x1qA1 GLU 65 HB3 -0.08 0.11 0.18 -0.04 1.99 2.16 1x1qA1 GLU 65 HG2 0.17 -0.01 -0.11 -0.04 2.34 2.34 1x1qA1 GLU 65 HG3 0.09 -0.08 0.06 -0.04 2.34 2.37 1x1qA1 LEU 66 H -0.20 0.76 -0.03 -0.55 8.37 8.35 1x1qA1 LEU 66 HA -0.02 -0.01 0.37 -0.75 4.35 3.93 1x1qA1 LEU 66 HB2 -0.53 0.07 0.05 -0.04 1.64 1.19 1x1qA1 LEU 66 HB3 -0.12 0.11 0.12 -0.04 1.64 1.71 1x1qA1 LEU 66 HG 0.02 -0.03 -0.21 -0.04 1.64 1.38 1x1qA1 LEU 66 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.71 1x1qA1 LEU 66 HD23 0.13 0.00 -0.06 -0.04 0.89 0.92 1x1qA1 ASP 67 H -0.01 0.69 -0.14 -0.55 8.40 8.40 1x1qA1 ASP 67 HA 0.03 -0.06 0.36 -0.75 4.63 4.21 1x1qA1 ASP 67 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1x1qA1 ASP 67 HB3 0.02 0.15 0.15 -0.04 2.70 2.97 1x1qA1 HIS 68 H 0.05 0.48 -0.28 -0.55 8.41 8.11 1x1qA1 HIS 68 HA -0.09 0.00 0.48 -0.75 4.63 4.28 1x1qA1 HIS 68 HB2 -0.14 0.02 0.14 -0.04 3.26 3.24 1x1qA1 HIS 68 HB3 -0.27 0.17 0.21 -0.04 3.20 3.27 1x1qA1 HIS 68 HD2 -0.11 -0.01 0.03 -0.04 6.97 6.83 1x1qA1 HIS 68 HE1 -0.32 0.01 -0.06 -0.04 7.75 7.34 1x1qA1 TYR 69 H 0.06 0.59 -0.07 -0.55 8.29 8.32 1x1qA1 TYR 69 HA -0.04 -0.01 0.58 -0.75 4.56 4.33 1x1qA1 TYR 69 HB2 0.09 0.17 0.15 -0.04 3.06 3.42 1x1qA1 TYR 69 HB3 0.05 -0.09 0.02 -0.04 2.98 2.92 1x1qA1 TYR 69 HD2 0.06 0.00 -0.01 -0.04 7.15 7.17 1x1qA1 TYR 69 HE2 0.09 0.00 -0.03 -0.04 6.85 6.87 1x1qA1 LEU 70 H 0.09 0.63 -0.09 -0.55 8.37 8.45 1x1qA1 LEU 70 HA 0.11 -0.05 0.46 -0.75 4.35 4.11 1x1qA1 LEU 70 HB2 0.05 0.16 0.13 -0.04 1.64 1.93 1x1qA1 LEU 70 HB3 0.06 -0.09 -0.01 -0.04 1.64 1.56 1x1qA1 LEU 70 HG 0.08 0.15 -0.01 -0.04 1.64 1.82 1x1qA1 LEU 70 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 1x1qA1 LEU 70 HD23 0.08 -0.02 0.02 -0.04 0.89 0.92 1x1qA1 ARG 71 H -0.03 0.52 -0.20 -0.55 8.46 8.20 1x1qA1 ARG 71 HA -0.01 0.15 0.54 -0.75 4.34 4.26 1x1qA1 ARG 71 HB2 -0.10 0.05 0.22 -0.04 1.90 2.02 1x1qA1 ARG 71 HB3 -0.06 -0.02 0.01 -0.04 1.80 1.68 1x1qA1 ARG 71 HG2 -0.01 0.11 -0.06 -0.04 1.67 1.67 1x1qA1 ARG 71 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 1x1qA1 ARG 71 HD2 -0.02 0.03 -0.06 -0.04 3.22 3.14 1x1qA1 ARG 71 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1x1qA1 GLN 72 H -0.23 0.69 0.13 -0.55 8.47 8.51 1x1qA1 GLN 72 HA -0.09 0.09 0.53 -0.75 4.36 4.13 1x1qA1 GLN 72 HB2 -0.45 0.05 0.13 -0.04 2.15 1.84 1x1qA1 GLN 72 HB3 -0.14 -0.06 0.04 -0.04 2.02 1.82 1x1qA1 GLN 72 HG2 -0.57 0.12 0.16 -0.04 2.40 2.07 1x1qA1 GLN 72 HG3 -0.42 -0.06 0.04 -0.04 2.39 1.90 1x1qA1 GLN 72 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 1x1qA1 GLN 72 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.60 1x1qA1 PHE 73 H 0.13 0.37 -0.02 -0.55 8.34 8.28 1x1qA1 PHE 73 HA -0.10 0.14 0.81 -0.75 4.62 4.71 1x1qA1 PHE 73 HB2 0.11 -0.05 0.10 -0.04 3.15 3.27 1x1qA1 PHE 73 HB3 0.03 0.11 0.19 -0.04 3.06 3.35 1x1qA1 PHE 73 HD2 -0.07 0.00 -0.06 -0.04 7.28 7.11 1x1qA1 PHE 73 HE2 -0.05 -0.04 -0.08 -0.04 7.38 7.17 1x1qA1 PHE 73 HZ 0.03 0.00 -0.07 -0.04 7.32 7.24 1x1qA1 ALA 74 H 0.16 0.47 0.16 -0.55 8.40 8.63 1x1qA1 ALA 74 HA -0.06 -0.07 0.55 -0.75 4.34 4.00 1x1qA1 ALA 74 HB3 0.09 0.02 0.13 -0.04 1.41 1.60 1x1qA1 GLY 75 H -0.02 0.20 -0.34 -0.55 8.43 7.73 1x1qA1 GLY 75 HA2 -0.04 0.21 0.26 -0.51 4.01 3.94 1x1qA1 GLY 75 HA3 -0.03 0.05 0.65 -0.51 4.01 4.17 1x1qA1 ARG 76 H 0.01 0.50 0.16 -0.55 8.46 8.59 1x1qA1 ARG 76 HA 0.03 0.04 0.37 -0.75 4.34 4.02 1x1qA1 ARG 76 HB2 0.03 -0.03 -0.27 -0.04 1.90 1.60 1x1qA1 ARG 76 HB3 0.04 -0.06 -0.01 -0.04 1.80 1.73 1x1qA1 ARG 76 HG2 0.05 -0.01 -0.19 -0.04 1.67 1.48 1x1qA1 ARG 76 HG3 0.05 0.07 -0.08 -0.04 1.67 1.67 1x1qA1 ARG 76 HD2 0.08 -0.05 -0.05 -0.04 3.22 3.16 1x1qA1 ARG 76 HD3 0.07 0.03 -0.06 -0.04 3.22 3.21 1x1qA1 PRO 77 HA 0.04 -0.05 0.33 -0.51 4.44 4.26 1x1qA1 PRO 77 HB2 0.04 0.08 -0.06 -0.04 2.28 2.30 1x1qA1 PRO 77 HB3 0.04 0.01 0.06 -0.04 2.02 2.08 1x1qA1 PRO 77 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 1x1qA1 PRO 77 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 1x1qA1 PRO 77 HD2 0.01 0.15 0.50 -0.04 3.68 4.30 1x1qA1 PRO 77 HD3 0.02 0.05 -0.04 -0.04 3.65 3.64 1x1qA1 THR 78 H 0.06 0.04 0.07 -0.55 8.28 7.90 1x1qA1 THR 78 HA 0.04 0.29 0.67 -0.75 4.39 4.63 1x1qA1 THR 78 HB 0.05 0.12 -0.06 -0.04 4.32 4.39 1x1qA1 THR 78 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.07 1x1qA1 PRO 79 HA 0.08 0.11 0.49 -0.51 4.44 4.62 1x1qA1 PRO 79 HB2 0.12 -0.01 -0.08 -0.04 2.28 2.27 1x1qA1 PRO 79 HB3 0.07 0.09 0.07 -0.04 2.02 2.20 1x1qA1 PRO 79 HG2 0.05 -0.10 0.13 -0.04 2.03 2.07 1x1qA1 PRO 79 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1x1qA1 PRO 79 HD2 0.03 0.09 0.27 -0.04 3.68 4.03 1x1qA1 PRO 79 HD3 0.03 0.29 0.19 -0.04 3.65 4.12 1x1qA1 LEU 80 H 0.13 0.23 0.08 -0.55 8.37 8.26 1x1qA1 LEU 80 HA 0.20 0.10 0.65 -0.75 4.35 4.55 1x1qA1 LEU 80 HB2 0.10 0.04 0.03 -0.04 1.64 1.76 1x1qA1 LEU 80 HB3 0.12 0.02 0.17 -0.04 1.64 1.91 1x1qA1 LEU 80 HG 0.31 -0.03 -0.23 -0.04 1.64 1.65 1x1qA1 LEU 80 HD13 0.17 0.00 -0.20 -0.04 0.93 0.86 1x1qA1 LEU 80 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.72 1x1qA1 TYR 81 H 0.31 0.69 0.14 -0.55 8.29 8.88 1x1qA1 TYR 81 HA 0.14 0.11 0.68 -0.75 4.56 4.73 1x1qA1 TYR 81 HB2 0.06 0.02 0.00 -0.04 3.06 3.10 1x1qA1 TYR 81 HB3 0.06 0.01 0.16 -0.04 2.98 3.17 1x1qA1 TYR 81 HD2 0.01 -0.04 -0.05 -0.04 7.15 7.03 1x1qA1 TYR 81 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 1x1qA1 HIS 82 H -0.15 0.19 0.20 -0.55 8.41 8.11 1x1qA1 HIS 82 HA -1.11 0.19 0.69 -0.75 4.63 3.65 1x1qA1 HIS 82 HB2 -0.47 0.08 0.10 -0.04 3.26 2.92 1x1qA1 HIS 82 HB3 -0.37 -0.05 0.23 -0.04 3.20 2.97 1x1qA1 HIS 82 HD2 -0.80 0.28 -0.11 -0.04 6.97 6.30 1x1qA1 HIS 82 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.65 1x1qA1 ALA 83 H -0.37 0.65 0.32 -0.55 8.40 8.45 1x1qA1 ALA 83 HA -0.52 0.10 0.65 -0.75 4.34 3.81 1x1qA1 ALA 83 HB3 -0.14 -0.00 0.10 -0.04 1.41 1.32 1x1qA1 LYS 84 H -0.55 0.42 0.11 -0.55 8.42 7.84 1x1qA1 LYS 84 HA -0.57 0.10 0.36 -0.75 4.32 3.46 1x1qA1 LYS 84 HB2 -0.25 -0.03 0.16 -0.04 1.87 1.71 1x1qA1 LYS 84 HB3 -0.24 0.03 0.03 -0.04 1.79 1.57 1x1qA1 LYS 84 HG2 -0.59 0.02 0.03 -0.04 1.46 0.88 1x1qA1 LYS 84 HG3 -0.66 0.12 0.08 -0.04 1.46 0.96 1x1qA1 LYS 84 HD2 -0.15 -0.01 0.07 -0.04 1.69 1.57 1x1qA1 LYS 84 HD3 -0.12 -0.00 0.03 -0.04 1.68 1.54 1x1qA1 LYS 84 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 1x1qA1 LYS 84 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1x1qA1 ARG 85 H -0.18 0.15 -0.05 -0.55 8.46 7.83 1x1qA1 ARG 85 HA -0.10 0.08 0.40 -0.75 4.34 3.96 1x1qA1 ARG 85 HB2 -0.14 -0.02 0.00 -0.04 1.90 1.71 1x1qA1 ARG 85 HB3 -0.12 0.02 0.04 -0.04 1.80 1.70 1x1qA1 ARG 85 HG2 -0.09 -0.11 0.07 -0.04 1.67 1.50 1x1qA1 ARG 85 HG3 -0.08 0.08 0.13 -0.04 1.67 1.76 1x1qA1 ARG 85 HD2 -0.06 -0.06 0.06 -0.04 3.22 3.13 1x1qA1 ARG 85 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.13 1x1qA1 LEU 86 H -0.22 0.05 -0.36 -0.55 8.37 7.30 1x1qA1 LEU 86 HA -0.46 0.04 0.40 -0.75 4.35 3.58 1x1qA1 LEU 86 HB2 -0.29 -0.08 0.04 -0.04 1.64 1.27 1x1qA1 LEU 86 HB3 -0.22 0.16 0.09 -0.04 1.64 1.63 1x1qA1 LEU 86 HG -0.66 0.06 -0.17 -0.04 1.64 0.83 1x1qA1 LEU 86 HD13 -1.37 -0.01 -0.02 -0.04 0.93 -0.51 1x1qA1 LEU 86 HD23 -0.27 -0.01 -0.07 -0.04 0.89 0.50 1x1qA1 SER 87 H -0.14 0.61 -0.06 -0.55 8.46 8.33 1x1qA1 SER 87 HA 0.14 0.08 0.37 -0.75 4.49 4.32 1x1qA1 SER 87 HB2 -0.05 0.08 0.17 -0.04 3.95 4.11 1x1qA1 SER 87 HB3 0.08 0.11 0.02 -0.04 3.93 4.10 1x1qA1 GLU 88 H -0.05 0.53 -0.12 -0.55 8.60 8.41 1x1qA1 GLU 88 HA 0.02 0.07 0.43 -0.75 4.29 4.06 1x1qA1 GLU 88 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.08 1x1qA1 GLU 88 HB3 -0.03 0.03 0.12 -0.04 1.99 2.07 1x1qA1 GLU 88 HG2 -0.01 0.04 -0.25 -0.04 2.34 2.09 1x1qA1 GLU 88 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1x1qA1 TYR 89 H 0.03 0.55 -0.09 -0.55 8.29 8.22 1x1qA1 TYR 89 HA -0.06 -0.02 0.40 -0.75 4.56 4.13 1x1qA1 TYR 89 HB2 -0.19 -0.01 0.12 -0.04 3.06 2.94 1x1qA1 TYR 89 HB3 -0.39 0.06 0.18 -0.04 2.98 2.79 1x1qA1 TYR 89 HD2 -0.35 0.02 -0.14 -0.04 7.15 6.64 1x1qA1 TYR 89 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1x1qA1 TRP 90 H 0.18 0.51 -0.16 -0.55 7.97 7.95 1x1qA1 TRP 90 HA -0.01 0.04 0.52 -0.75 4.62 4.42 1x1qA1 TRP 90 HB2 0.05 0.12 0.03 -0.04 3.23 3.39 1x1qA1 TRP 90 HB3 0.02 -0.07 -0.08 -0.04 3.23 3.06 1x1qA1 TRP 90 HD1 0.15 0.06 -0.04 -0.04 7.22 7.35 1x1qA1 TRP 90 HE1 0.14 -0.05 -0.02 -0.04 10.20 10.23 1x1qA1 TRP 90 HE3 0.03 0.09 -0.17 -0.04 7.59 7.49 1x1qA1 TRP 90 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.35 1x1qA1 TRP 90 HZ3 0.02 -0.05 -0.14 -0.04 7.13 6.92 1x1qA1 TRP 90 HH2 0.02 -0.07 -0.06 -0.04 7.19 7.04 1x1qA1 GLY 91 H 0.15 0.33 -0.33 -0.55 8.43 8.02 1x1qA1 GLY 91 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 1x1qA1 GLY 91 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 1x1qA1 GLY 92 H 0.17 -0.04 -0.54 -0.55 8.43 7.48 1x1qA1 GLY 92 HA2 0.02 0.18 0.72 -0.51 4.01 4.41 1x1qA1 GLY 92 HA3 0.02 0.19 0.24 -0.51 4.01 3.95 1x1qA1 ALA 93 H 0.02 0.23 0.06 -0.55 8.40 8.16 1x1qA1 ALA 93 HA 0.02 0.28 0.49 -0.75 4.34 4.37 1x1qA1 ALA 93 HB3 0.00 -0.02 -0.10 -0.04 1.41 1.24 1x1qA1 GLN 94 H 0.03 0.70 0.21 -0.55 8.47 8.87 1x1qA1 GLN 94 HA 0.13 -0.01 0.54 -0.75 4.36 4.27 1x1qA1 GLN 94 HB2 0.07 0.04 0.14 -0.04 2.15 2.36 1x1qA1 GLN 94 HB3 0.03 -0.11 -0.03 -0.04 2.02 1.88 1x1qA1 GLN 94 HG2 0.04 0.33 0.09 -0.04 2.40 2.81 1x1qA1 GLN 94 HG3 0.04 -0.09 0.02 -0.04 2.39 2.32 1x1qA1 GLN 94 HE21 0.16 -0.05 -0.02 -0.04 6.97 7.01 1x1qA1 GLN 94 HE22 0.61 -0.07 -0.01 -0.04 7.69 8.18 1x1qA1 VAL 95 H 0.10 0.11 0.16 -0.55 8.24 8.07 1x1qA1 VAL 95 HA 0.20 0.26 0.96 -0.75 4.13 4.79 1x1qA1 VAL 95 HB 0.08 -0.07 0.09 -0.04 2.12 2.17 1x1qA1 VAL 95 HG13 0.21 -0.03 -0.22 -0.04 0.97 0.89 1x1qA1 VAL 95 HG23 0.43 0.06 -0.18 -0.04 0.95 1.22 1x1qA1 PHE 96 H 0.31 0.82 0.44 -0.55 8.34 9.36 1x1qA1 PHE 96 HA 0.09 0.22 1.02 -0.75 4.62 5.20 1x1qA1 PHE 96 HB2 0.10 0.07 0.04 -0.04 3.15 3.32 1x1qA1 PHE 96 HB3 0.13 -0.05 -0.21 -0.04 3.06 2.89 1x1qA1 PHE 96 HD2 0.04 0.06 -0.39 -0.04 7.28 6.95 1x1qA1 PHE 96 HE2 -0.13 0.04 -0.11 -0.04 7.38 7.14 1x1qA1 PHE 96 HZ -0.15 0.03 -0.08 -0.04 7.32 7.08 1x1qA1 LEU 97 H 0.20 0.93 0.34 -0.55 8.37 9.29 1x1qA1 LEU 97 HA 0.17 0.29 1.15 -0.75 4.35 5.21 1x1qA1 LEU 97 HB2 0.29 -0.02 0.12 -0.04 1.64 1.99 1x1qA1 LEU 97 HB3 0.15 -0.05 -0.06 -0.04 1.64 1.64 1x1qA1 LEU 97 HG 0.10 0.04 -0.13 -0.04 1.64 1.61 1x1qA1 LEU 97 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.96 1x1qA1 LEU 97 HD23 0.12 0.02 -0.21 -0.04 0.89 0.79 1x1qA1 LYS 98 H 0.14 0.56 0.33 -0.55 8.42 8.91 1x1qA1 LYS 98 HA 0.14 0.24 0.71 -0.75 4.32 4.67 1x1qA1 LYS 98 HB2 0.13 0.06 0.06 -0.04 1.87 2.08 1x1qA1 LYS 98 HB3 0.11 -0.21 0.24 -0.04 1.79 1.88 1x1qA1 LYS 98 HG2 0.12 0.03 -0.04 -0.04 1.46 1.53 1x1qA1 LYS 98 HG3 0.10 -0.08 -0.14 -0.04 1.46 1.30 1x1qA1 LYS 98 HD2 0.12 0.12 -0.02 -0.04 1.69 1.87 1x1qA1 LYS 98 HD3 0.12 -0.02 -0.08 -0.04 1.68 1.67 1x1qA1 LYS 98 HE2 0.09 -0.14 -0.14 -0.04 2.99 2.76 1x1qA1 LYS 98 HE3 0.09 0.39 -0.19 -0.04 2.99 3.25 1x1qA1 ARG 99 H 0.11 0.75 0.23 -0.55 8.46 9.00 1x1qA1 ARG 99 HA 0.06 -0.03 0.47 -0.75 4.34 4.09 1x1qA1 ARG 99 HB2 0.05 0.11 0.25 -0.04 1.90 2.27 1x1qA1 ARG 99 HB3 0.01 -0.08 0.17 -0.04 1.80 1.86 1x1qA1 ARG 99 HG2 0.13 0.21 0.10 -0.04 1.67 2.07 1x1qA1 ARG 99 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1x1qA1 ARG 99 HD2 0.07 -0.09 -0.15 -0.04 3.22 3.00 1x1qA1 ARG 99 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1x1qA1 GLU 100 H 0.06 0.50 0.21 -0.55 8.60 8.82 1x1qA1 GLU 100 HA 0.07 0.11 0.35 -0.75 4.29 4.06 1x1qA1 GLU 100 HB2 0.04 0.30 0.12 -0.04 2.09 2.51 1x1qA1 GLU 100 HB3 0.11 -0.05 0.07 -0.04 1.99 2.08 1x1qA1 GLU 100 HG2 0.07 0.03 -0.07 -0.04 2.34 2.33 1x1qA1 GLU 100 HG3 0.07 -0.11 -0.02 -0.04 2.34 2.24 1x1qA1 ASP 101 H 0.03 0.02 -0.55 -0.55 8.40 7.36 1x1qA1 ASP 101 HA 0.03 0.08 0.29 -0.75 4.63 4.28 1x1qA1 ASP 101 HB2 0.01 -0.06 -0.10 -0.04 2.71 2.52 1x1qA1 ASP 101 HB3 0.02 -0.01 -0.26 -0.04 2.70 2.40 1x1qA1 LEU 102 H 0.02 0.46 -0.43 -0.55 8.37 7.87 1x1qA1 LEU 102 HA -0.01 0.08 0.56 -0.75 4.35 4.24 1x1qA1 LEU 102 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 1x1qA1 LEU 102 HB3 -0.01 0.04 0.15 -0.04 1.64 1.78 1x1qA1 LEU 102 HG -0.01 -0.14 0.00 -0.04 1.64 1.45 1x1qA1 LEU 102 HD13 -0.03 0.00 0.06 -0.04 0.93 0.92 1x1qA1 LEU 102 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1x1qA1 LEU 103 H 0.03 0.19 -0.56 -0.55 8.37 7.48 1x1qA1 LEU 103 HA 0.02 0.34 0.69 -0.75 4.35 4.65 1x1qA1 LEU 103 HB2 0.04 0.05 -0.03 -0.04 1.64 1.67 1x1qA1 LEU 103 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 1x1qA1 LEU 103 HG 0.05 -0.08 -0.05 -0.04 1.64 1.53 1x1qA1 LEU 103 HD13 0.09 -0.05 0.03 -0.04 0.93 0.96 1x1qA1 LEU 103 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 1x1qA1 HIS 104 H 0.04 0.46 0.30 -0.55 8.41 8.67 1x1qA1 HIS 104 HA -0.13 0.08 0.58 -0.75 4.63 4.42 1x1qA1 HIS 104 HB2 -0.31 0.33 0.23 -0.04 3.26 3.47 1x1qA1 HIS 104 HB3 -0.27 -0.10 0.08 -0.04 3.20 2.87 1x1qA1 HIS 104 HD2 -0.67 -0.02 -0.10 -0.04 6.97 6.14 1x1qA1 HIS 104 HE1 -0.14 -0.00 0.04 -0.04 7.75 7.60 1x1qA1 THR 105 H -0.97 0.20 0.13 -0.55 8.28 7.09 1x1qA1 THR 105 HA -0.32 0.03 0.37 -0.75 4.39 3.72 1x1qA1 THR 105 HB -0.15 -0.07 0.09 -0.04 4.32 4.14 1x1qA1 THR 105 HG23 -0.29 0.01 -0.18 -0.04 1.22 0.72 1x1qA1 GLY 106 H -0.07 0.47 -1.42 -0.55 8.43 6.87 1x1qA1 GLY 106 HA2 -0.01 0.34 0.29 -0.51 4.01 4.12 1x1qA1 GLY 106 HA3 -0.02 -0.05 0.46 -0.51 4.01 3.89 1x1qA1 ALA 107 H -0.01 0.29 -0.20 -0.55 8.40 7.93 1x1qA1 ALA 107 HA 0.13 0.22 1.15 -0.75 4.34 5.09 1x1qA1 ALA 107 HB3 0.01 -0.05 0.00 -0.04 1.41 1.33 1x1qA1 HIS 108 H 0.63 0.22 0.29 -0.55 8.41 9.01 1x1qA1 HIS 108 HA 0.04 0.24 0.71 -0.75 4.63 4.86 1x1qA1 HIS 108 HB2 0.04 0.02 0.12 -0.04 3.26 3.41 1x1qA1 HIS 108 HB3 0.03 0.14 0.24 -0.04 3.20 3.57 1x1qA1 HIS 108 HD2 0.01 0.08 -0.17 -0.04 6.97 6.85 1x1qA1 HIS 108 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 1x1qA1 LYS 109 H -0.49 0.01 -0.13 -0.55 8.42 7.26 1x1qA1 LYS 109 HA -0.32 0.07 0.32 -0.75 4.32 3.64 1x1qA1 LYS 109 HB2 -0.10 0.06 -0.04 -0.04 1.87 1.75 1x1qA1 LYS 109 HB3 -0.05 0.04 -0.03 -0.04 1.79 1.70 1x1qA1 LYS 109 HG2 -0.31 0.02 0.01 -0.04 1.46 1.14 1x1qA1 LYS 109 HG3 -0.38 -0.08 0.06 -0.04 1.46 1.02 1x1qA1 LYS 109 HD2 -0.02 0.08 -0.13 -0.04 1.69 1.59 1x1qA1 LYS 109 HD3 0.05 0.01 -0.12 -0.04 1.68 1.58 1x1qA1 LYS 109 HE2 0.03 -0.16 -0.06 -0.04 2.99 2.76 1x1qA1 LYS 109 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1x1qA1 ILE 110 H -0.04 0.23 -0.45 -0.55 8.25 7.44 1x1qA1 ILE 110 HA -0.01 -0.04 0.24 -0.75 4.18 3.62 1x1qA1 ILE 110 HB 0.00 0.01 0.03 -0.04 1.89 1.89 1x1qA1 ILE 110 HG12 0.10 -0.02 -0.02 -0.04 1.49 1.51 1x1qA1 ILE 110 HG13 0.07 -0.03 0.01 -0.04 1.21 1.22 1x1qA1 ILE 110 HG23 0.05 0.05 -0.10 -0.04 0.93 0.89 1x1qA1 ILE 110 HD13 0.20 0.02 -0.10 -0.04 0.88 0.96 1x1qA1 ASN 111 H 0.03 0.44 -0.34 -0.55 8.53 8.11 1x1qA1 ASN 111 HA 0.05 0.08 0.41 -0.75 4.76 4.54 1x1qA1 ASN 111 HB2 0.10 -0.07 0.03 -0.04 2.88 2.90 1x1qA1 ASN 111 HB3 0.12 0.24 0.04 -0.04 2.79 3.15 1x1qA1 ASN 111 HD21 0.12 -0.06 0.08 -0.04 7.03 7.12 1x1qA1 ASN 111 HD22 0.13 -0.05 0.11 -0.04 7.74 7.89 1x1qA1 ASN 112 H 0.02 0.28 -0.11 -0.55 8.53 8.17 1x1qA1 ASN 112 HA 0.01 0.10 0.49 -0.75 4.76 4.60 1x1qA1 ASN 112 HB2 0.13 0.01 0.05 -0.04 2.88 3.04 1x1qA1 ASN 112 HB3 0.03 0.05 0.14 -0.04 2.79 2.98 1x1qA1 ASN 112 HD21 0.09 0.35 -0.05 -0.04 7.03 7.38 1x1qA1 ASN 112 HD22 0.06 -0.14 -0.13 -0.04 7.74 7.49 1x1qA1 THR 113 H -0.03 0.33 -0.11 -0.55 8.28 7.93 1x1qA1 THR 113 HA -0.05 0.05 0.28 -0.75 4.39 3.91 1x1qA1 THR 113 HB -0.07 0.04 -0.17 -0.04 4.32 4.08 1x1qA1 THR 113 HG23 -0.01 0.01 -0.21 -0.04 1.22 0.97 1x1qA1 LEU 114 H -0.05 0.58 -0.22 -0.55 8.37 8.13 1x1qA1 LEU 114 HA 0.03 0.03 0.36 -0.75 4.35 4.01 1x1qA1 LEU 114 HB2 -0.01 0.25 0.15 -0.04 1.64 2.00 1x1qA1 LEU 114 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 1x1qA1 LEU 114 HG 0.08 -0.07 -0.00 -0.04 1.64 1.60 1x1qA1 LEU 114 HD13 0.17 -0.01 -0.13 -0.04 0.93 0.92 1x1qA1 LEU 114 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.77 1x1qA1 GLY 115 H -0.36 0.34 -0.32 -0.55 8.43 7.55 1x1qA1 GLY 115 HA2 -0.44 0.05 0.41 -0.51 4.01 3.52 1x1qA1 GLY 115 HA3 -1.66 0.07 0.29 -0.51 4.01 2.20 1x1qA1 GLN 116 H -0.39 0.60 -0.09 -0.55 8.47 8.04 1x1qA1 GLN 116 HA -0.08 0.07 0.49 -0.75 4.36 4.08 1x1qA1 GLN 116 HB2 -0.09 0.05 0.11 -0.04 2.15 2.18 1x1qA1 GLN 116 HB3 -0.15 -0.05 -0.08 -0.04 2.02 1.71 1x1qA1 GLN 116 HG2 0.37 0.00 0.03 -0.04 2.40 2.76 1x1qA1 GLN 116 HG3 0.19 0.05 0.04 -0.04 2.39 2.63 1x1qA1 GLN 116 HE21 0.22 0.35 0.17 -0.04 6.97 7.67 1x1qA1 GLN 116 HE22 0.27 0.00 0.05 -0.04 7.69 7.98 1x1qA1 ALA 117 H -0.20 0.62 -0.16 -0.55 8.40 8.11 1x1qA1 ALA 117 HA -0.33 0.02 0.36 -0.75 4.34 3.63 1x1qA1 ALA 117 HB3 0.05 0.02 -0.02 -0.04 1.41 1.41 1x1qA1 LEU 118 H -0.23 0.42 -0.33 -0.55 8.37 7.68 1x1qA1 LEU 118 HA -0.60 0.04 0.37 -0.75 4.35 3.42 1x1qA1 LEU 118 HB2 -0.25 0.27 0.16 -0.04 1.64 1.79 1x1qA1 LEU 118 HB3 -0.05 0.02 -0.07 -0.04 1.64 1.50 1x1qA1 LEU 118 HG -0.52 -0.01 -0.02 -0.04 1.64 1.05 1x1qA1 LEU 118 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.37 1x1qA1 LEU 118 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.65 1x1qA1 LEU 119 H -0.07 0.27 -0.41 -0.55 8.37 7.62 1x1qA1 LEU 119 HA 0.10 0.04 0.53 -0.75 4.35 4.26 1x1qA1 LEU 119 HB2 0.28 0.02 0.09 -0.04 1.64 1.98 1x1qA1 LEU 119 HB3 0.00 0.09 0.14 -0.04 1.64 1.83 1x1qA1 LEU 119 HG 0.21 0.04 -0.20 -0.04 1.64 1.65 1x1qA1 LEU 119 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1x1qA1 LEU 119 HD23 0.37 -0.02 -0.07 -0.04 0.89 1.13 1x1qA1 ALA 120 H -0.45 0.41 -0.24 -0.55 8.40 7.58 1x1qA1 ALA 120 HA 0.09 -0.05 0.31 -0.75 4.34 3.94 1x1qA1 ALA 120 HB3 -0.37 0.02 0.02 -0.04 1.41 1.03 1x1qA1 ARG 121 H -0.19 0.37 -0.21 -0.55 8.46 7.89 1x1qA1 ARG 121 HA -0.05 0.20 0.35 -0.75 4.34 4.08 1x1qA1 ARG 121 HB2 -0.26 -0.01 0.05 -0.04 1.90 1.65 1x1qA1 ARG 121 HB3 -0.21 -0.01 0.04 -0.04 1.80 1.58 1x1qA1 ARG 121 HG2 -0.07 -0.04 -0.15 -0.04 1.67 1.37 1x1qA1 ARG 121 HG3 -0.07 0.05 0.00 -0.04 1.67 1.62 1x1qA1 ARG 121 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 1x1qA1 ARG 121 HD3 -0.22 0.01 -0.02 -0.04 3.22 2.94 1x1qA1 ARG 122 H -0.03 0.36 -0.34 -0.55 8.46 7.90 1x1qA1 ARG 122 HA 0.01 -0.04 0.23 -0.75 4.34 3.79 1x1qA1 ARG 122 HB2 0.09 -0.05 0.10 -0.04 1.90 2.01 1x1qA1 ARG 122 HB3 0.01 0.12 0.21 -0.04 1.80 2.10 1x1qA1 ARG 122 HG2 -0.03 0.02 0.13 -0.04 1.67 1.75 1x1qA1 ARG 122 HG3 0.01 -0.09 0.08 -0.04 1.67 1.63 1x1qA1 ARG 122 HD2 -0.00 -0.07 0.04 -0.04 3.22 3.15 1x1qA1 ARG 122 HD3 -0.28 0.04 0.08 -0.04 3.22 3.02 1x1qA1 GLY 124 HA2 0.02 -0.03 0.23 -0.51 4.01 3.72 1x1qA1 GLY 124 HA3 0.04 -0.18 0.31 -0.51 4.01 3.66 1x1qA1 LYS 125 H 0.09 0.28 0.18 -0.55 8.42 8.41 1x1qA1 LYS 125 HA 0.09 -0.05 0.41 -0.75 4.32 4.02 1x1qA1 LYS 125 HB2 0.14 -0.06 -0.04 -0.04 1.87 1.87 1x1qA1 LYS 125 HB3 0.18 -0.04 -0.12 -0.04 1.79 1.76 1x1qA1 LYS 125 HG2 0.21 0.14 0.06 -0.04 1.46 1.83 1x1qA1 LYS 125 HG3 0.34 -0.13 -0.24 -0.04 1.46 1.39 1x1qA1 LYS 125 HD2 0.18 -0.09 -0.51 -0.04 1.69 1.23 1x1qA1 LYS 125 HD3 0.12 0.01 -0.11 -0.04 1.68 1.67 1x1qA1 LYS 125 HE2 0.12 -0.04 -0.03 -0.04 2.99 3.00 1x1qA1 LYS 125 HE3 0.17 -0.05 -0.06 -0.04 2.99 3.01 1x1qA1 ARG 126 H 0.07 0.26 0.38 -0.55 8.46 8.61 1x1qA1 ARG 126 HA 0.03 0.25 0.87 -0.75 4.34 4.73 1x1qA1 ARG 126 HB2 0.03 -0.06 0.23 -0.04 1.90 2.05 1x1qA1 ARG 126 HB3 0.03 0.09 0.11 -0.04 1.80 1.99 1x1qA1 ARG 126 HG2 0.05 0.05 0.18 -0.04 1.67 1.91 1x1qA1 ARG 126 HG3 0.05 -0.05 -0.14 -0.04 1.67 1.48 1x1qA1 ARG 126 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 1x1qA1 ARG 126 HD3 0.03 0.04 0.06 -0.04 3.22 3.30 1x1qA1 ARG 127 H 0.10 0.35 0.18 -0.55 8.46 8.53 1x1qA1 ARG 127 HA 0.06 0.30 1.01 -0.75 4.34 4.95 1x1qA1 ARG 127 HB2 0.07 -0.03 -0.20 -0.04 1.90 1.71 1x1qA1 ARG 127 HB3 0.11 0.02 -0.02 -0.04 1.80 1.87 1x1qA1 ARG 127 HG2 0.12 -0.07 -0.30 -0.04 1.67 1.37 1x1qA1 ARG 127 HG3 0.07 0.08 -0.13 -0.04 1.67 1.64 1x1qA1 ARG 127 HD2 0.06 0.00 -0.11 -0.04 3.22 3.13 1x1qA1 ARG 127 HD3 0.09 -0.02 -0.15 -0.04 3.22 3.10 1x1qA1 VAL 128 H 0.06 0.74 0.30 -0.55 8.24 8.79 1x1qA1 VAL 128 HA 0.16 0.28 1.13 -0.75 4.13 4.95 1x1qA1 VAL 128 HB 0.05 -0.05 -0.03 -0.04 2.12 2.04 1x1qA1 VAL 128 HG13 -0.01 0.00 -0.23 -0.04 0.97 0.70 1x1qA1 VAL 128 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 1x1qA1 ILE 129 H 0.17 0.62 0.39 -0.55 8.25 8.88 1x1qA1 ILE 129 HA 0.12 0.32 1.11 -0.75 4.18 4.98 1x1qA1 ILE 129 HB 0.34 0.00 0.14 -0.04 1.89 2.33 1x1qA1 ILE 129 HG12 0.23 0.11 -0.09 -0.04 1.49 1.70 1x1qA1 ILE 129 HG13 0.37 -0.09 -0.29 -0.04 1.21 1.16 1x1qA1 ILE 129 HG23 0.20 -0.01 -0.23 -0.04 0.93 0.84 1x1qA1 ILE 129 HD13 0.23 -0.03 -0.14 -0.04 0.88 0.90 1x1qA1 ALA 130 H 0.20 0.52 0.43 -0.55 8.40 9.01 1x1qA1 ALA 130 HA 0.21 0.08 0.52 -0.75 4.34 4.39 1x1qA1 ALA 130 HB3 0.02 0.02 -0.01 -0.04 1.41 1.39 1x1qA1 GLU 131 H 0.20 0.20 0.20 -0.55 8.60 8.66 1x1qA1 GLU 131 HA 0.21 0.37 0.96 -0.75 4.29 5.07 1x1qA1 GLU 131 HB2 0.15 0.02 -0.04 -0.04 2.09 2.18 1x1qA1 GLU 131 HB3 0.19 0.02 -0.17 -0.04 1.99 1.99 1x1qA1 GLU 131 HG2 0.10 -0.07 -0.35 -0.04 2.34 1.99 1x1qA1 GLU 131 HG3 0.10 -0.01 -0.12 -0.04 2.34 2.27 1x1qA1 THR 132 H 0.12 0.60 0.20 -0.55 8.28 8.65 1x1qA1 THR 132 HA 0.12 0.00 0.66 -0.75 4.39 4.41 1x1qA1 THR 132 HB 0.09 0.11 -0.32 -0.04 4.32 4.15 1x1qA1 THR 132 HG23 0.05 0.11 -0.22 -0.04 1.22 1.11 1x1qA1 GLY 133 H 0.07 0.01 0.10 -0.55 8.43 8.06 1x1qA1 GLY 133 HA2 0.05 0.20 0.79 -0.51 4.01 4.54 1x1qA1 GLY 133 HA3 0.05 -0.02 0.43 -0.51 4.01 3.96 1x1qA1 ALA 134 H 0.04 0.06 0.17 -0.55 8.40 8.13 1x1qA1 ALA 134 HA 0.03 0.20 0.42 -0.75 4.34 4.24 1x1qA1 ALA 134 HB3 0.03 -0.02 0.14 -0.04 1.41 1.53 1x1qA1 GLY 135 H 0.05 -0.17 -0.18 -0.55 8.43 7.58 1x1qA1 GLY 135 HA2 0.04 0.08 0.08 -0.51 4.01 3.69 1x1qA1 GLY 135 HA3 0.03 0.39 0.81 -0.51 4.01 4.73 1x1qA1 GLN 136 H 0.04 0.07 -0.03 -0.55 8.47 8.00 1x1qA1 GLN 136 HA 0.01 0.21 0.38 -0.75 4.36 4.21 1x1qA1 GLN 136 HB2 0.04 -0.11 0.13 -0.04 2.15 2.18 1x1qA1 GLN 136 HB3 0.03 0.03 -0.06 -0.04 2.02 1.98 1x1qA1 GLN 136 HG2 0.01 0.12 0.03 -0.04 2.40 2.52 1x1qA1 GLN 136 HG3 0.03 -0.00 0.01 -0.04 2.39 2.38 1x1qA1 GLN 136 HE21 0.04 0.02 -0.09 -0.04 6.97 6.90 1x1qA1 GLN 136 HE22 0.01 0.15 -0.01 -0.04 7.69 7.79 1x1qA1 HIS 137 H 0.12 -0.03 -0.09 -0.55 8.41 7.86 1x1qA1 HIS 137 HA -0.05 0.10 0.40 -0.75 4.63 4.32 1x1qA1 HIS 137 HB2 -0.03 -0.06 0.12 -0.04 3.26 3.24 1x1qA1 HIS 137 HB3 -0.01 -0.02 0.12 -0.04 3.20 3.24 1x1qA1 HIS 137 HD2 -0.04 0.39 0.08 -0.04 6.97 7.36 1x1qA1 HIS 137 HE1 -0.09 0.08 -0.27 -0.04 7.75 7.43 1x1qA1 GLY 138 H 0.05 -0.07 -0.32 -0.55 8.43 7.54 1x1qA1 GLY 138 HA2 -0.10 0.07 0.16 -0.51 4.01 3.64 1x1qA1 GLY 138 HA3 -0.02 0.11 0.11 -0.51 4.01 3.70 1x1qA1 VAL 139 H -0.03 0.35 -0.40 -0.55 8.24 7.62 1x1qA1 VAL 139 HA -0.05 0.12 0.46 -0.75 4.13 3.91 1x1qA1 VAL 139 HB -0.03 0.01 0.12 -0.04 2.12 2.18 1x1qA1 VAL 139 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.78 1x1qA1 VAL 139 HG23 -0.01 0.04 0.02 -0.04 0.95 0.95 1x1qA1 SER 140 H -0.08 0.47 -0.08 -0.55 8.46 8.22 1x1qA1 SER 140 HA -0.07 0.04 0.39 -0.75 4.49 4.09 1x1qA1 SER 140 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 1x1qA1 SER 140 HB3 -0.12 0.08 0.13 -0.04 3.93 3.98 1x1qA1 VAL 141 H -0.22 0.62 -0.20 -0.55 8.24 7.89 1x1qA1 VAL 141 HA -0.13 0.04 0.31 -0.75 4.13 3.59 1x1qA1 VAL 141 HB -0.20 0.06 -0.06 -0.04 2.12 1.89 1x1qA1 VAL 141 HG13 -0.08 0.01 -0.31 -0.04 0.97 0.54 1x1qA1 VAL 141 HG23 -0.52 0.01 -0.13 -0.04 0.95 0.27 1x1qA1 ALA 142 H -0.09 0.50 -0.20 -0.55 8.40 8.06 1x1qA1 ALA 142 HA -0.05 0.05 0.27 -0.75 4.34 3.85 1x1qA1 ALA 142 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 1x1qA1 THR 143 H -0.05 0.58 -0.28 -0.55 8.28 7.98 1x1qA1 THR 143 HA 0.01 0.05 0.38 -0.75 4.39 4.08 1x1qA1 THR 143 HB 0.01 0.07 0.13 -0.04 4.32 4.50 1x1qA1 THR 143 HG23 0.25 -0.02 -0.12 -0.04 1.22 1.29 1x1qA1 VAL 144 H -0.05 0.45 -0.19 -0.55 8.24 7.90 1x1qA1 VAL 144 HA -0.29 0.03 0.41 -0.75 4.13 3.53 1x1qA1 VAL 144 HB -0.07 0.06 0.01 -0.04 2.12 2.08 1x1qA1 VAL 144 HG13 -0.05 0.02 -0.21 -0.04 0.97 0.70 1x1qA1 VAL 144 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1x1qA1 ALA 145 H -0.07 0.56 -0.25 -0.55 8.40 8.09 1x1qA1 ALA 145 HA -0.01 -0.01 0.34 -0.75 4.34 3.90 1x1qA1 ALA 145 HB3 -0.03 0.07 -0.04 -0.04 1.41 1.37 1x1qA1 ALA 146 H -0.09 0.41 -0.32 -0.55 8.40 7.85 1x1qA1 ALA 146 HA -0.07 0.06 0.45 -0.75 4.34 4.03 1x1qA1 ALA 146 HB3 -0.05 0.07 0.15 -0.04 1.41 1.54 1x1qA1 LEU 147 H -0.33 0.35 -0.15 -0.55 8.37 7.70 1x1qA1 LEU 147 HA -0.41 -0.02 0.35 -0.75 4.35 3.52 1x1qA1 LEU 147 HB2 -1.13 -0.04 0.12 -0.04 1.64 0.54 1x1qA1 LEU 147 HB3 -1.19 0.17 0.17 -0.04 1.64 0.76 1x1qA1 LEU 147 HG -1.64 0.04 -0.29 -0.04 1.64 -0.29 1x1qA1 LEU 147 HD13 -0.67 -0.01 0.03 -0.04 0.93 0.23 1x1qA1 LEU 147 HD23 -1.78 -0.03 -0.02 -0.04 0.89 -0.98 1x1qA1 PHE 148 H -0.37 0.34 -0.24 -0.55 8.34 7.52 1x1qA1 PHE 148 HA -0.18 0.10 0.66 -0.75 4.62 4.45 1x1qA1 PHE 148 HB2 -0.16 0.02 -0.04 -0.04 3.15 2.93 1x1qA1 PHE 148 HB3 -0.14 0.01 0.01 -0.04 3.06 2.90 1x1qA1 PHE 148 HD2 -0.27 0.03 -0.12 -0.04 7.28 6.88 1x1qA1 PHE 148 HE2 -0.75 -0.04 -0.05 -0.04 7.38 6.50 1x1qA1 PHE 148 HZ -0.49 -0.04 -0.04 -0.04 7.32 6.71 1x1qA1 GLY 149 H -0.05 0.33 -0.28 -0.55 8.43 7.87 1x1qA1 GLY 149 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1x1qA1 GLY 149 HA3 0.00 -0.01 0.51 -0.51 4.01 4.00 1x1qA1 LEU 150 H 0.01 0.51 0.12 -0.55 8.37 8.46 1x1qA1 LEU 150 HA 0.02 0.22 0.82 -0.75 4.35 4.66 1x1qA1 LEU 150 HB2 0.01 -0.14 -0.05 -0.04 1.64 1.43 1x1qA1 LEU 150 HB3 0.02 0.02 -0.18 -0.04 1.64 1.45 1x1qA1 LEU 150 HG 0.07 -0.05 -0.34 -0.04 1.64 1.28 1x1qA1 LEU 150 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.71 1x1qA1 LEU 150 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.66 1x1qA1 GLU 151 H 0.02 0.55 0.35 -0.55 8.60 8.97 1x1qA1 GLU 151 HA 0.00 0.07 0.52 -0.75 4.29 4.13 1x1qA1 GLU 151 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 1x1qA1 GLU 151 HB3 0.03 0.04 0.20 -0.04 1.99 2.22 1x1qA1 GLU 151 HG2 0.02 -0.04 -0.34 -0.04 2.34 1.95 1x1qA1 GLU 151 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1x1qA1 CYS 152 H -0.01 0.23 0.23 -0.55 8.50 8.40 1x1qA1 CYS 152 HA 0.02 0.38 1.05 -0.75 4.58 5.28 1x1qA1 CYS 152 HB2 -0.02 0.11 -0.18 -0.04 2.97 2.85 1x1qA1 CYS 152 HB3 -0.03 -0.03 0.05 -0.04 2.97 2.92 1x1qA1 VAL 153 H 0.03 0.54 0.30 -0.55 8.24 8.55 1x1qA1 VAL 153 HA -0.07 0.34 1.06 -0.75 4.13 4.70 1x1qA1 VAL 153 HB 0.03 -0.05 0.07 -0.04 2.12 2.12 1x1qA1 VAL 153 HG13 -0.34 -0.02 -0.18 -0.04 0.97 0.39 1x1qA1 VAL 153 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 1x1qA1 VAL 154 H -0.10 0.70 0.31 -0.55 8.24 8.60 1x1qA1 VAL 154 HA 0.05 0.23 1.10 -0.75 4.13 4.75 1x1qA1 VAL 154 HB -0.03 0.02 0.06 -0.04 2.12 2.13 1x1qA1 VAL 154 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.66 1x1qA1 VAL 154 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 1x1qA1 TYR 155 H 0.27 0.64 0.33 -0.55 8.29 8.98 1x1qA1 TYR 155 HA 0.04 0.42 0.65 -0.75 4.56 4.92 1x1qA1 TYR 155 HB2 0.07 -0.03 0.13 -0.04 3.06 3.20 1x1qA1 TYR 155 HB3 0.05 -0.07 0.12 -0.04 2.98 3.04 1x1qA1 TYR 155 HD2 0.06 0.04 -0.05 -0.04 7.15 7.16 1x1qA1 TYR 155 HE2 0.05 0.02 -0.10 -0.04 6.85 6.77 1x1qA1 GLY 157 HA2 0.06 0.04 0.26 -0.51 4.01 3.85 1x1qA1 GLY 157 HA3 0.04 -0.09 -0.20 -0.51 4.01 3.26 1x1qA1 GLU 158 H 0.04 0.52 0.26 -0.55 8.60 8.87 1x1qA1 GLU 158 HA 0.03 0.05 0.43 -0.75 4.29 4.05 1x1qA1 GLU 158 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 1x1qA1 GLU 158 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 1x1qA1 GLU 158 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.19 1x1qA1 GLU 158 HG3 0.03 0.06 -0.53 -0.04 2.34 1.86 1x1qA1 GLU 159 H 0.02 0.32 0.09 -0.55 8.60 8.48 1x1qA1 GLU 159 HA 0.02 0.03 0.42 -0.75 4.29 4.00 1x1qA1 GLU 159 HB2 0.02 0.18 0.28 -0.04 2.09 2.54 1x1qA1 GLU 159 HB3 0.02 -0.05 0.05 -0.04 1.99 1.96 1x1qA1 GLU 159 HG2 0.02 -0.08 0.16 -0.04 2.34 2.40 1x1qA1 GLU 159 HG3 0.02 0.14 0.13 -0.04 2.34 2.59 1x1qA1 ASP 160 H 0.03 0.14 -0.24 -0.55 8.40 7.78 1x1qA1 ASP 160 HA 0.02 -0.01 0.35 -0.75 4.63 4.24 1x1qA1 ASP 160 HB2 0.04 0.23 0.11 -0.04 2.71 3.05 1x1qA1 ASP 160 HB3 0.03 0.16 -0.03 -0.04 2.70 2.83 1x1qA1 VAL 161 H 0.03 0.48 -0.15 -0.55 8.24 8.05 1x1qA1 VAL 161 HA 0.03 0.02 0.25 -0.75 4.13 3.67 1x1qA1 VAL 161 HB 0.02 0.06 0.13 -0.04 2.12 2.29 1x1qA1 VAL 161 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1x1qA1 VAL 161 HG23 0.03 0.05 -0.07 -0.04 0.95 0.91 1x1qA1 ARG 162 H 0.02 0.45 -0.34 -0.55 8.46 8.04 1x1qA1 ARG 162 HA 0.02 0.08 0.63 -0.75 4.34 4.31 1x1qA1 ARG 162 HB2 0.01 0.15 0.16 -0.04 1.90 2.19 1x1qA1 ARG 162 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 1x1qA1 ARG 162 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 1x1qA1 ARG 162 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1x1qA1 ARG 162 HD2 0.02 0.29 0.08 -0.04 3.22 3.56 1x1qA1 ARG 162 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.06 1x1qA1 ARG 163 H 0.02 0.38 -0.09 -0.55 8.46 8.22 1x1qA1 ARG 163 HA 0.01 0.14 0.87 -0.75 4.34 4.60 1x1qA1 ARG 163 HB2 0.01 -0.05 0.24 -0.04 1.90 2.06 1x1qA1 ARG 163 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 1x1qA1 ARG 163 HG2 0.02 0.24 0.13 -0.04 1.67 2.02 1x1qA1 ARG 163 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 1x1qA1 ARG 163 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1x1qA1 ARG 163 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1x1qA1 GLN 164 H 0.02 0.26 -0.60 -0.55 8.47 7.60 1x1qA1 GLN 164 HA 0.02 0.03 0.59 -0.75 4.36 4.25 1x1qA1 GLN 164 HB2 0.03 0.13 -0.04 -0.04 2.15 2.22 1x1qA1 GLN 164 HB3 0.03 -0.16 0.18 -0.04 2.02 2.02 1x1qA1 GLN 164 HG2 0.02 -0.01 -0.51 -0.04 2.40 1.85 1x1qA1 GLN 164 HG3 0.03 0.05 -0.03 -0.04 2.39 2.40 1x1qA1 GLN 164 HE21 0.02 -0.15 0.14 -0.04 6.97 6.94 1x1qA1 GLN 164 HE22 0.02 -0.11 0.08 -0.04 7.69 7.64 1x1qA1 ALA 165 H 0.02 0.22 0.01 -0.55 8.40 8.09 1x1qA1 ALA 165 HA 0.04 0.16 0.39 -0.75 4.34 4.18 1x1qA1 ALA 165 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1x1qA1 LEU 166 H 0.02 0.07 -0.21 -0.55 8.37 7.71 1x1qA1 LEU 166 HA 0.05 0.10 0.39 -0.75 4.35 4.14 1x1qA1 LEU 166 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1x1qA1 LEU 166 HB3 0.03 -0.08 0.10 -0.04 1.64 1.65 1x1qA1 LEU 166 HG 0.05 0.01 -0.20 -0.04 1.64 1.46 1x1qA1 LEU 166 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 1x1qA1 LEU 166 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1x1qA1 ASN 167 H 0.04 0.11 -0.06 -0.55 8.53 8.07 1x1qA1 ASN 167 HA 0.04 0.00 0.33 -0.75 4.76 4.37 1x1qA1 ASN 167 HB2 0.03 0.13 0.09 -0.04 2.88 3.09 1x1qA1 ASN 167 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 1x1qA1 ASN 167 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.86 1x1qA1 ASN 167 HD22 0.02 0.24 0.04 -0.04 7.74 8.00 1x1qA1 VAL 168 H 0.06 0.38 -0.50 -0.55 8.24 7.63 1x1qA1 VAL 168 HA 0.02 -0.00 0.40 -0.75 4.13 3.80 1x1qA1 VAL 168 HB 0.07 0.13 0.13 -0.04 2.12 2.41 1x1qA1 VAL 168 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 1x1qA1 VAL 168 HG23 0.03 0.09 -0.06 -0.04 0.95 0.98 1x1qA1 PHE 169 H 0.19 0.46 0.01 -0.55 8.34 8.46 1x1qA1 PHE 169 HA -0.01 0.02 0.44 -0.75 4.62 4.33 1x1qA1 PHE 169 HB2 -0.00 0.03 0.18 -0.04 3.15 3.32 1x1qA1 PHE 169 HB3 -0.00 0.03 0.15 -0.04 3.06 3.19 1x1qA1 PHE 169 HD2 -0.00 -0.00 -0.05 -0.04 7.28 7.19 1x1qA1 PHE 169 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 1x1qA1 PHE 169 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1x1qA1 ARG 170 H 0.10 0.40 -0.18 -0.55 8.46 8.22 1x1qA1 ARG 170 HA -0.03 0.01 0.25 -0.75 4.34 3.82 1x1qA1 ARG 170 HB2 0.01 0.16 0.11 -0.04 1.90 2.14 1x1qA1 ARG 170 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.80 1x1qA1 ARG 170 HG2 0.06 -0.01 -0.02 -0.04 1.67 1.65 1x1qA1 ARG 170 HG3 0.08 0.12 -0.11 -0.04 1.67 1.73 1x1qA1 ARG 170 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1x1qA1 ARG 170 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1x1qA1 LYS 172 HA -0.10 0.14 0.36 -0.75 4.32 3.97 1x1qA1 LYS 172 HB2 -0.29 0.07 0.13 -0.04 1.87 1.73 1x1qA1 LYS 172 HB3 -0.16 -0.08 0.03 -0.04 1.79 1.54 1x1qA1 LYS 172 HG2 -0.06 -0.05 0.13 -0.04 1.46 1.44 1x1qA1 LYS 172 HG3 -0.05 0.25 0.17 -0.04 1.46 1.78 1x1qA1 LYS 172 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1x1qA1 LYS 172 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1x1qA1 LYS 172 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 1x1qA1 LYS 172 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1x1qA1 LEU 173 H -0.27 0.63 -1.05 -0.55 8.37 7.13 1x1qA1 LEU 173 HA -0.22 -0.02 0.48 -0.75 4.35 3.83 1x1qA1 LEU 173 HB2 -0.18 0.09 0.20 -0.04 1.64 1.71 1x1qA1 LEU 173 HB3 -0.10 -0.07 -0.02 -0.04 1.64 1.41 1x1qA1 LEU 173 HG -0.74 0.06 -0.02 -0.04 1.64 0.91 1x1qA1 LEU 173 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.83 1x1qA1 LEU 173 HD23 -0.12 -0.02 0.03 -0.04 0.89 0.74 1x1qA1 LEU 174 H -0.09 0.79 0.37 -0.55 8.37 8.90 1x1qA1 LEU 174 HA -0.04 0.03 0.41 -0.75 4.35 4.00 1x1qA1 LEU 174 HB2 -0.05 0.02 -0.07 -0.04 1.64 1.49 1x1qA1 LEU 174 HB3 -0.04 0.07 -0.16 -0.04 1.64 1.47 1x1qA1 LEU 174 HG -0.02 -0.06 -0.23 -0.04 1.64 1.29 1x1qA1 LEU 174 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1x1qA1 LEU 174 HD23 -0.04 0.05 0.03 -0.04 0.89 0.89 1x1qA1 GLY 175 H -0.09 0.23 -1.02 -0.55 8.43 7.01 1x1qA1 GLY 175 HA2 -0.06 0.09 0.26 -0.51 4.01 3.78 1x1qA1 GLY 175 HA3 -0.05 0.09 0.55 -0.51 4.01 4.09 1x1qA1 ALA 176 H -0.06 -0.00 -0.25 -0.55 8.40 7.54 1x1qA1 ALA 176 HA -0.04 0.15 0.61 -0.75 4.34 4.31 1x1qA1 ALA 176 HB3 -0.05 -0.02 -0.15 -0.04 1.41 1.16 1x1qA1 GLU 177 H -0.04 0.76 0.35 -0.55 8.60 9.13 1x1qA1 GLU 177 HA -0.05 0.14 0.84 -0.75 4.29 4.47 1x1qA1 GLU 177 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 1x1qA1 GLU 177 HB3 -0.05 0.04 0.27 -0.04 1.99 2.21 1x1qA1 GLU 177 HG2 -0.09 -0.08 -0.40 -0.04 2.34 1.73 1x1qA1 GLU 177 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 1x1qA1 VAL 178 H -0.05 0.24 0.12 -0.55 8.24 8.01 1x1qA1 VAL 178 HA -0.07 0.11 0.86 -0.75 4.13 4.27 1x1qA1 VAL 178 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 1x1qA1 VAL 178 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 1x1qA1 VAL 178 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 1x1qA1 ARG 179 H -0.19 0.70 0.21 -0.55 8.46 8.63 1x1qA1 ARG 179 HA -0.09 0.20 0.87 -0.75 4.34 4.57 1x1qA1 ARG 179 HB2 -0.34 0.01 -0.12 -0.04 1.90 1.41 1x1qA1 ARG 179 HB3 -0.69 -0.09 0.03 -0.04 1.80 1.02 1x1qA1 ARG 179 HG2 -0.04 0.01 -0.12 -0.04 1.67 1.47 1x1qA1 ARG 179 HG3 -0.07 0.04 -0.02 -0.04 1.67 1.57 1x1qA1 ARG 179 HD2 -0.39 -0.04 -0.10 -0.04 3.22 2.65 1x1qA1 ARG 179 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 1x1qA1 PRO 180 HA 0.03 0.04 0.34 -0.51 4.44 4.34 1x1qA1 PRO 180 HB2 0.02 -0.03 -0.00 -0.04 2.28 2.23 1x1qA1 PRO 180 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 1x1qA1 PRO 180 HG2 0.01 0.04 0.04 -0.04 2.03 2.07 1x1qA1 PRO 180 HG3 0.01 0.06 -0.03 -0.04 2.03 2.02 1x1qA1 PRO 180 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1x1qA1 PRO 180 HD3 -0.03 0.61 0.13 -0.04 3.65 4.32 1x1qA1 VAL 181 H 0.06 0.17 0.06 -0.55 8.24 7.99 1x1qA1 VAL 181 HA 0.09 0.19 0.94 -0.75 4.13 4.60 1x1qA1 VAL 181 HB 0.08 -0.01 0.14 -0.04 2.12 2.29 1x1qA1 VAL 181 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 1x1qA1 VAL 181 HG23 0.21 0.05 -0.06 -0.04 0.95 1.10 1x1qA1 ALA 182 H 0.05 0.20 0.11 -0.55 8.40 8.22 1x1qA1 ALA 182 HA 0.03 0.10 0.80 -0.75 4.34 4.51 1x1qA1 ALA 182 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1x1qA1 ALA 183 H 0.03 -0.03 0.01 -0.55 8.40 7.88 1x1qA1 ALA 183 HA 0.02 0.10 0.33 -0.75 4.34 4.04 1x1qA1 ALA 183 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 1x1qA1 GLY 184 H 0.01 0.11 0.15 -0.55 8.43 8.16 1x1qA1 GLY 184 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 1x1qA1 GLY 184 HA3 0.01 -0.10 0.40 -0.51 4.01 3.81 1x1qA1 SER 185 H 0.01 0.02 0.18 -0.55 8.46 8.12 1x1qA1 SER 185 HA 0.01 0.23 0.66 -0.75 4.49 4.64 1x1qA1 SER 185 HB2 0.01 0.06 0.17 -0.04 3.95 4.15 1x1qA1 SER 185 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1x1qA1 ARG 186 H 0.02 0.55 -0.26 -0.55 8.46 8.22 1x1qA1 ARG 186 HA 0.03 0.14 0.31 -0.75 4.34 4.07 1x1qA1 ARG 186 HB2 0.02 0.08 0.26 -0.04 1.90 2.22 1x1qA1 ARG 186 HB3 0.03 -0.25 0.34 -0.04 1.80 1.88 1x1qA1 ARG 186 HG2 0.02 0.24 0.09 -0.04 1.67 1.98 1x1qA1 ARG 186 HG3 0.02 -0.01 -0.43 -0.04 1.67 1.21 1x1qA1 ARG 186 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 1x1qA1 ARG 186 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1x1qA1 THR 187 H 0.03 -0.01 -0.02 -0.55 8.28 7.72 1x1qA1 THR 187 HA 0.03 0.29 0.93 -0.75 4.39 4.89 1x1qA1 THR 187 HB 0.02 -0.10 0.18 -0.04 4.32 4.38 1x1qA1 THR 187 HG23 0.01 0.11 -0.20 -0.04 1.22 1.10 1x1qA1 LEU 188 H 0.03 0.22 0.17 -0.55 8.37 8.25 1x1qA1 LEU 188 HA 0.06 0.20 0.33 -0.75 4.35 4.18 1x1qA1 LEU 188 HB2 0.05 0.02 0.12 -0.04 1.64 1.79 1x1qA1 LEU 188 HB3 0.04 -0.00 0.10 -0.04 1.64 1.74 1x1qA1 LEU 188 HG 0.06 0.03 -0.24 -0.04 1.64 1.45 1x1qA1 LEU 188 HD13 0.07 -0.00 -0.27 -0.04 0.93 0.69 1x1qA1 LEU 188 HD23 0.07 -0.00 -0.00 -0.04 0.89 0.91 1x1qA1 LYS 189 H 0.02 0.09 -0.22 -0.55 8.42 7.76 1x1qA1 LYS 189 HA 0.05 0.11 0.34 -0.75 4.32 4.06 1x1qA1 LYS 189 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 1x1qA1 LYS 189 HB3 0.01 -0.09 0.02 -0.04 1.79 1.69 1x1qA1 LYS 189 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.21 1x1qA1 LYS 189 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1x1qA1 LYS 189 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1x1qA1 LYS 189 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 1x1qA1 LYS 189 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 1x1qA1 LYS 189 HE3 -0.03 0.06 -0.00 -0.04 2.99 2.97 1x1qA1 ASP 190 H 0.03 0.12 -0.28 -0.55 8.40 7.72 1x1qA1 ASP 190 HA 0.02 0.08 0.43 -0.75 4.63 4.41 1x1qA1 ASP 190 HB2 0.03 0.13 0.02 -0.04 2.71 2.86 1x1qA1 ASP 190 HB3 0.02 -0.01 -0.12 -0.04 2.70 2.55 1x1qA1 ALA 191 H 0.05 0.47 -0.11 -0.55 8.40 8.27 1x1qA1 ALA 191 HA 0.08 -0.00 0.29 -0.75 4.34 3.96 1x1qA1 ALA 191 HB3 0.12 0.07 -0.21 -0.04 1.41 1.34 1x1qA1 THR 192 H 0.05 0.48 -0.37 -0.55 8.28 7.89 1x1qA1 THR 192 HA 0.07 0.02 0.38 -0.75 4.39 4.10 1x1qA1 THR 192 HB 0.08 0.18 0.10 -0.04 4.32 4.63 1x1qA1 THR 192 HG23 0.11 -0.01 -0.09 -0.04 1.22 1.19 1x1qA1 ASN 193 H 0.00 0.35 -0.23 -0.55 8.53 8.10 1x1qA1 ASN 193 HA -0.03 0.05 0.48 -0.75 4.76 4.50 1x1qA1 ASN 193 HB2 -0.01 0.12 0.18 -0.04 2.88 3.12 1x1qA1 ASN 193 HB3 -0.02 -0.02 -0.01 -0.04 2.79 2.69 1x1qA1 ASN 193 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.95 1x1qA1 ASN 193 HD22 0.01 -0.04 0.09 -0.04 7.74 7.75 1x1qA1 GLU 194 H -0.08 0.40 -0.05 -0.55 8.60 8.32 1x1qA1 GLU 194 HA -0.14 0.03 0.39 -0.75 4.29 3.82 1x1qA1 GLU 194 HB2 -0.05 -0.06 0.08 -0.04 2.09 2.02 1x1qA1 GLU 194 HB3 -0.24 0.08 0.08 -0.04 1.99 1.87 1x1qA1 GLU 194 HG2 0.17 0.02 -0.03 -0.04 2.34 2.46 1x1qA1 GLU 194 HG3 -0.32 0.05 -0.14 -0.04 2.34 1.89 1x1qA1 ALA 195 H -0.34 0.50 -0.25 -0.55 8.40 7.76 1x1qA1 ALA 195 HA -0.81 0.05 0.33 -0.75 4.34 3.16 1x1qA1 ALA 195 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 1x1qA1 ILE 196 H -0.23 0.64 -0.02 -0.55 8.25 8.09 1x1qA1 ILE 196 HA -0.31 0.02 0.31 -0.75 4.18 3.45 1x1qA1 ILE 196 HB -0.08 0.03 0.13 -0.04 1.89 1.93 1x1qA1 ILE 196 HG12 -0.37 -0.02 0.03 -0.04 1.49 1.09 1x1qA1 ILE 196 HG13 -0.24 0.17 0.16 -0.04 1.21 1.25 1x1qA1 ILE 196 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1x1qA1 ILE 196 HD13 0.06 -0.04 -0.04 -0.04 0.88 0.82 1x1qA1 ARG 197 H -0.12 0.50 -0.39 -0.55 8.46 7.89 1x1qA1 ARG 197 HA -0.06 -0.01 0.38 -0.75 4.34 3.89 1x1qA1 ARG 197 HB2 -0.08 0.26 0.15 -0.04 1.90 2.19 1x1qA1 ARG 197 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.73 1x1qA1 ARG 197 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.55 1x1qA1 ARG 197 HG3 -0.04 -0.04 -0.00 -0.04 1.67 1.55 1x1qA1 ARG 197 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.13 1x1qA1 ARG 197 HD3 -0.05 -0.02 0.13 -0.04 3.22 3.24 1x1qA1 ASP 198 H -0.12 0.48 -0.17 -0.55 8.40 8.04 1x1qA1 ASP 198 HA 0.03 -0.02 0.38 -0.75 4.63 4.27 1x1qA1 ASP 198 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 1x1qA1 ASP 198 HB3 0.01 0.16 0.18 -0.04 2.70 3.01 1x1qA1 TRP 199 H 0.15 0.58 -0.13 -0.55 7.97 8.02 1x1qA1 TRP 199 HA 0.01 0.04 0.15 -0.75 4.62 4.06 1x1qA1 TRP 199 HB2 -0.07 -0.05 -0.09 -0.04 3.23 2.97 1x1qA1 TRP 199 HB3 -0.23 0.08 0.06 -0.04 3.23 3.09 1x1qA1 TRP 199 HD1 0.05 0.07 -0.21 -0.04 7.22 7.08 1x1qA1 TRP 199 HE1 -0.04 0.22 0.12 -0.04 10.20 10.46 1x1qA1 TRP 199 HE3 -0.22 -0.03 -0.03 -0.04 7.59 7.28 1x1qA1 TRP 199 HZ2 -0.07 0.10 -0.07 -0.04 7.44 7.35 1x1qA1 TRP 199 HZ3 0.11 -0.05 -0.03 -0.04 7.13 7.11 1x1qA1 TRP 199 HH2 0.12 0.01 -0.11 -0.04 7.19 7.16 1x1qA1 ILE 200 H -0.06 0.50 -0.27 -0.55 8.25 7.87 1x1qA1 ILE 200 HA -0.60 0.04 0.49 -0.75 4.18 3.36 1x1qA1 ILE 200 HB -0.13 0.08 0.13 -0.04 1.89 1.93 1x1qA1 ILE 200 HG12 -0.14 0.48 0.09 -0.04 1.49 1.88 1x1qA1 ILE 200 HG13 -0.14 -0.16 -0.10 -0.04 1.21 0.77 1x1qA1 ILE 200 HG23 -0.20 -0.02 -0.06 -0.04 0.93 0.61 1x1qA1 ILE 200 HD13 -0.57 0.01 -0.04 -0.04 0.88 0.24 1x1qA1 THR 201 H -0.06 0.52 -0.13 -0.55 8.28 8.07 1x1qA1 THR 201 HA -0.06 0.01 0.50 -0.75 4.39 4.08 1x1qA1 THR 201 HB 0.00 0.13 0.15 -0.04 4.32 4.56 1x1qA1 THR 201 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.07 1x1qA1 ASN 202 H 0.02 0.59 -0.18 -0.55 8.53 8.41 1x1qA1 ASN 202 HA 0.03 0.13 0.81 -0.75 4.76 4.97 1x1qA1 ASN 202 HB2 0.13 0.11 -0.02 -0.04 2.88 3.06 1x1qA1 ASN 202 HB3 0.09 -0.08 0.10 -0.04 2.79 2.86 1x1qA1 ASN 202 HD21 0.06 -0.08 -0.05 -0.04 7.03 6.93 1x1qA1 ASN 202 HD22 0.10 0.16 -0.00 -0.04 7.74 7.95 1x1qA1 VAL 203 H -0.10 0.26 -0.47 -0.55 8.24 7.38 1x1qA1 VAL 203 HA 0.04 0.17 0.41 -0.75 4.13 4.00 1x1qA1 VAL 203 HB -0.42 0.10 0.20 -0.04 2.12 1.96 1x1qA1 VAL 203 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.78 1x1qA1 VAL 203 HG23 -0.15 -0.02 -0.01 -0.04 0.95 0.72 1x1qA1 ARG 204 H 0.00 0.05 -0.33 -0.55 8.46 7.63 1x1qA1 ARG 204 HA 0.04 0.08 0.38 -0.75 4.34 4.08 1x1qA1 ARG 204 HB2 0.02 -0.04 0.03 -0.04 1.90 1.88 1x1qA1 ARG 204 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 1x1qA1 ARG 204 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 1x1qA1 ARG 204 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1x1qA1 ARG 204 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1x1qA1 ARG 204 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1x1qA1 THR 205 H 0.08 0.31 -0.14 -0.55 8.28 7.99 1x1qA1 THR 205 HA 0.09 0.30 1.09 -0.75 4.39 5.11 1x1qA1 THR 205 HB 0.07 -0.06 0.15 -0.04 4.32 4.43 1x1qA1 THR 205 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.10 1x1qA1 THR 206 H 0.19 0.43 0.04 -0.55 8.28 8.39 1x1qA1 THR 206 HA 0.20 0.35 1.28 -0.75 4.39 5.47 1x1qA1 THR 206 HB 0.22 -0.02 -0.15 -0.04 4.32 4.32 1x1qA1 THR 206 HG23 0.14 0.03 -0.21 -0.04 1.22 1.14 1x1qA1 PHE 207 H 0.29 0.75 0.43 -0.55 8.34 9.26 1x1qA1 PHE 207 HA 0.11 0.13 0.84 -0.75 4.62 4.95 1x1qA1 PHE 207 HB2 0.07 0.10 -0.01 -0.04 3.15 3.27 1x1qA1 PHE 207 HB3 0.03 -0.02 0.09 -0.04 3.06 3.12 1x1qA1 PHE 207 HD2 -0.01 -0.04 -0.46 -0.04 7.28 6.74 1x1qA1 PHE 207 HE2 0.01 -0.05 -0.15 -0.04 7.38 7.15 1x1qA1 PHE 207 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.23 1x1qA1 TYR 208 H -1.11 0.22 0.10 -0.55 8.29 6.95 1x1qA1 TYR 208 HA -0.22 0.20 0.88 -0.75 4.56 4.67 1x1qA1 TYR 208 HB2 -1.13 -0.01 -0.06 -0.04 3.06 1.81 1x1qA1 TYR 208 HB3 -2.04 0.02 0.12 -0.04 2.98 1.04 1x1qA1 TYR 208 HD2 -0.47 0.08 -0.15 -0.04 7.15 6.56 1x1qA1 TYR 208 HE2 -0.16 -0.07 -0.11 -0.04 6.85 6.47 1x1qA1 ILE 209 H -0.04 0.69 0.27 -0.55 8.25 8.62 1x1qA1 ILE 209 HA 0.16 0.16 0.77 -0.75 4.18 4.51 1x1qA1 ILE 209 HB -0.03 -0.02 0.04 -0.04 1.89 1.83 1x1qA1 ILE 209 HG12 0.13 0.06 -0.26 -0.04 1.49 1.37 1x1qA1 ILE 209 HG13 0.14 0.06 -0.18 -0.04 1.21 1.19 1x1qA1 ILE 209 HG23 0.03 -0.03 -0.26 -0.04 0.93 0.63 1x1qA1 ILE 209 HD13 -0.11 0.01 -0.15 -0.04 0.88 0.59 1x1qA1 LEU 210 H -0.15 0.34 0.17 -0.55 8.37 8.18 1x1qA1 LEU 210 HA -0.42 0.01 0.82 -0.75 4.35 4.00 1x1qA1 LEU 210 HB2 -1.13 0.02 -0.05 -0.04 1.64 0.44 1x1qA1 LEU 210 HB3 -0.81 0.13 0.11 -0.04 1.64 1.02 1x1qA1 LEU 210 HG -0.31 0.09 -0.15 -0.04 1.64 1.24 1x1qA1 LEU 210 HD13 -0.32 -0.05 0.07 -0.04 0.93 0.60 1x1qA1 LEU 210 HD23 -0.55 0.03 -0.04 -0.04 0.89 0.30 1x1qA1 GLY 211 H -0.46 0.07 0.13 -0.55 8.43 7.61 1x1qA1 GLY 211 HA2 -0.05 0.28 0.74 -0.51 4.01 4.48 1x1qA1 GLY 211 HA3 -0.26 -0.11 0.26 -0.51 4.01 3.40 1x1qA1 SER 212 H -0.24 0.01 -0.09 -0.55 8.46 7.60 1x1qA1 SER 212 HA -0.17 0.22 0.78 -0.75 4.49 4.56 1x1qA1 SER 212 HB2 -0.23 -0.11 0.12 -0.04 3.95 3.69 1x1qA1 SER 212 HB3 -0.19 0.09 0.06 -0.04 3.93 3.85 1x1qA1 VAL 213 H -0.13 0.36 0.12 -0.55 8.24 8.05 1x1qA1 VAL 213 HA -0.02 0.24 0.47 -0.75 4.13 4.08 1x1qA1 VAL 213 HB -0.06 0.14 0.08 -0.04 2.12 2.25 1x1qA1 VAL 213 HG13 -0.07 -0.09 -0.16 -0.04 0.97 0.61 1x1qA1 VAL 213 HG23 -0.08 -0.01 0.04 -0.04 0.95 0.86 1x1qA1 VAL 214 H -0.10 0.08 -0.28 -0.55 8.24 7.39 1x1qA1 VAL 214 HA 0.04 0.13 0.80 -0.75 4.13 4.34 1x1qA1 VAL 214 HB 0.07 -0.10 -0.16 -0.04 2.12 1.89 1x1qA1 VAL 214 HG13 -0.15 -0.02 -0.02 -0.04 0.97 0.74 1x1qA1 VAL 214 HG23 0.27 0.02 -0.22 -0.04 0.95 0.98 1x1qA1 GLY 215 H 0.12 0.37 0.11 -0.55 8.43 8.48 1x1qA1 GLY 215 HA2 0.14 0.03 0.37 -0.51 4.01 4.04 1x1qA1 GLY 215 HA3 0.05 0.05 0.29 -0.51 4.01 3.88 1x1qA1 PRO 216 HA 0.21 0.32 0.74 -0.51 4.44 5.19 1x1qA1 PRO 216 HB2 0.20 0.09 0.04 -0.04 2.28 2.56 1x1qA1 PRO 216 HB3 0.19 -0.06 0.02 -0.04 2.02 2.13 1x1qA1 PRO 216 HG2 0.37 0.05 -0.01 -0.04 2.03 2.40 1x1qA1 PRO 216 HG3 0.26 -0.05 -0.02 -0.04 2.03 2.18 1x1qA1 PRO 216 HD2 0.14 0.03 0.17 -0.04 3.68 3.99 1x1qA1 PRO 216 HD3 0.20 0.10 0.10 -0.04 3.65 4.00 1x1qA1 HIS 217 H 0.24 0.40 0.22 -0.55 8.41 8.72 1x1qA1 HIS 217 HA 0.08 -0.02 0.41 -0.75 4.63 4.35 1x1qA1 HIS 217 HB2 0.05 0.07 0.15 -0.04 3.26 3.49 1x1qA1 HIS 217 HB3 0.03 -0.04 -0.03 -0.04 3.20 3.12 1x1qA1 HIS 217 HD2 -0.01 -0.02 -0.24 -0.04 6.97 6.65 1x1qA1 HIS 217 HE1 -0.02 0.06 -0.07 -0.04 7.75 7.67 1x1qA1 PRO 218 HA -0.21 -0.01 0.29 -0.51 4.44 4.00 1x1qA1 PRO 218 HB2 -0.31 0.06 0.10 -0.04 2.28 2.09 1x1qA1 PRO 218 HB3 -0.77 0.01 0.06 -0.04 2.02 1.29 1x1qA1 PRO 218 HG2 -0.41 0.06 -0.12 -0.04 2.03 1.52 1x1qA1 PRO 218 HG3 -0.26 -0.03 0.03 -0.04 2.03 1.73 1x1qA1 PRO 218 HD2 -0.27 0.06 0.19 -0.04 3.68 3.61 1x1qA1 PRO 218 HD3 -0.24 0.15 0.33 -0.04 3.65 3.86 1x1qA1 TYR 219 H 0.05 0.48 0.10 -0.55 8.29 8.37 1x1qA1 TYR 219 HA -0.05 0.06 0.40 -0.75 4.56 4.22 1x1qA1 TYR 219 HB2 0.03 0.24 0.02 -0.04 3.06 3.32 1x1qA1 TYR 219 HB3 -0.02 -0.03 -0.14 -0.04 2.98 2.76 1x1qA1 TYR 219 HD2 -0.00 0.11 0.02 -0.04 7.15 7.23 1x1qA1 TYR 219 HE2 -0.10 -0.03 0.06 -0.04 6.85 6.73 1x1qA1 PRO 220 HA 0.09 0.04 0.17 -0.51 4.44 4.23 1x1qA1 PRO 220 HB2 0.31 0.00 0.02 -0.04 2.28 2.57 1x1qA1 PRO 220 HB3 0.09 -0.04 0.13 -0.04 2.02 2.15 1x1qA1 PRO 220 HG2 0.20 0.12 -0.03 -0.04 2.03 2.28 1x1qA1 PRO 220 HG3 0.13 -0.04 -0.19 -0.04 2.03 1.89 1x1qA1 PRO 220 HD2 0.24 -0.02 -0.38 -0.04 3.68 3.47 1x1qA1 PRO 220 HD3 0.25 0.19 -0.40 -0.04 3.65 3.66 1x1qA1 VAL 223 HA 0.22 -0.08 0.27 -0.75 4.13 3.78 1x1qA1 VAL 223 HB 0.06 0.03 -0.77 -0.04 2.12 1.41 1x1qA1 VAL 223 HG13 0.05 -0.05 -0.32 -0.04 0.97 0.61 1x1qA1 VAL 223 HG23 0.11 0.10 -0.17 -0.04 0.95 0.95 1x1qA1 ARG 224 H 0.07 0.61 1.44 -0.55 8.46 10.03 1x1qA1 ARG 224 HA 0.10 -0.08 0.39 -0.75 4.34 3.99 1x1qA1 ARG 224 HB2 0.06 -0.02 0.15 -0.04 1.90 2.06 1x1qA1 ARG 224 HB3 0.15 0.08 0.11 -0.04 1.80 2.10 1x1qA1 ARG 224 HG2 0.22 0.00 -0.45 -0.04 1.67 1.41 1x1qA1 ARG 224 HG3 0.10 -0.06 -0.07 -0.04 1.67 1.59 1x1qA1 ARG 224 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1x1qA1 ARG 224 HD3 0.17 -0.04 -0.03 -0.04 3.22 3.28 1x1qA1 ASP 225 H 0.07 0.26 -0.18 -0.55 8.40 7.99 1x1qA1 ASP 225 HA 0.21 0.05 0.35 -0.75 4.63 4.49 1x1qA1 ASP 225 HB2 -0.18 0.04 -0.02 -0.04 2.71 2.51 1x1qA1 ASP 225 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.64 1x1qA1 PHE 226 H 0.03 0.18 -0.39 -0.55 8.34 7.60 1x1qA1 PHE 226 HA 0.14 0.12 0.40 -0.75 4.62 4.53 1x1qA1 PHE 226 HB2 0.08 0.06 0.02 -0.04 3.15 3.27 1x1qA1 PHE 226 HB3 0.09 0.04 -0.19 -0.04 3.06 2.96 1x1qA1 PHE 226 HD2 0.11 0.03 -0.00 -0.04 7.28 7.37 1x1qA1 PHE 226 HE2 0.24 0.03 -0.10 -0.04 7.38 7.51 1x1qA1 PHE 226 HZ 0.43 0.08 -0.15 -0.04 7.32 7.64 1x1qA1 GLN 227 H 0.21 0.49 -0.21 -0.55 8.47 8.42 1x1qA1 GLN 227 HA 0.17 0.04 0.62 -0.75 4.36 4.44 1x1qA1 GLN 227 HB2 0.14 0.15 0.15 -0.04 2.15 2.55 1x1qA1 GLN 227 HB3 0.14 -0.19 0.10 -0.04 2.02 2.02 1x1qA1 GLN 227 HG2 0.15 0.19 -0.01 -0.04 2.40 2.69 1x1qA1 GLN 227 HG3 0.11 -0.11 -0.07 -0.04 2.39 2.28 1x1qA1 GLN 227 HE21 0.00 0.21 -0.02 -0.04 6.97 7.12 1x1qA1 GLN 227 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 1x1qA1 SER 228 H 0.20 0.50 -0.22 -0.55 8.46 8.39 1x1qA1 SER 228 HA 0.19 0.13 0.46 -0.75 4.49 4.52 1x1qA1 SER 228 HB2 0.22 0.31 0.16 -0.04 3.95 4.59 1x1qA1 SER 228 HB3 0.25 -0.05 0.05 -0.04 3.93 4.14 1x1qA1 VAL 229 H 0.16 0.26 -0.68 -0.55 8.24 7.43 1x1qA1 VAL 229 HA 0.11 0.06 0.37 -0.75 4.13 3.92 1x1qA1 VAL 229 HB 0.13 0.09 0.04 -0.04 2.12 2.34 1x1qA1 VAL 229 HG13 0.12 0.01 -0.08 -0.04 0.97 0.99 1x1qA1 VAL 229 HG23 0.09 -0.01 0.01 -0.04 0.95 0.99 1x1qA1 ILE 230 H 0.14 0.62 -0.28 -0.55 8.25 8.18 1x1qA1 ILE 230 HA 0.12 0.04 0.40 -0.75 4.18 3.98 1x1qA1 ILE 230 HB 0.14 0.03 -0.17 -0.04 1.89 1.86 1x1qA1 ILE 230 HG12 0.12 -0.04 0.01 -0.04 1.49 1.53 1x1qA1 ILE 230 HG13 0.13 0.14 0.10 -0.04 1.21 1.54 1x1qA1 ILE 230 HG23 0.12 -0.03 -0.15 -0.04 0.93 0.83 1x1qA1 ILE 230 HD13 0.13 -0.05 0.05 -0.04 0.88 0.98 1x1qA1 GLY 231 H 0.17 0.43 -0.02 -0.55 8.43 8.46 1x1qA1 GLY 231 HA2 0.33 -0.03 0.52 -0.51 4.01 4.32 1x1qA1 GLY 231 HA3 0.23 0.26 0.41 -0.51 4.01 4.40 1x1qA1 GLU 232 H 0.10 0.55 -0.10 -0.55 8.60 8.61 1x1qA1 GLU 232 HA -0.01 0.06 0.44 -0.75 4.29 4.03 1x1qA1 GLU 232 HB2 0.07 0.07 0.09 -0.04 2.09 2.28 1x1qA1 GLU 232 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.93 1x1qA1 GLU 232 HG2 0.07 0.01 0.03 -0.04 2.34 2.41 1x1qA1 GLU 232 HG3 0.04 0.05 -0.01 -0.04 2.34 2.39 1x1qA1 GLU 233 H 0.10 0.38 -0.36 -0.55 8.60 8.16 1x1qA1 GLU 233 HA 0.06 0.04 0.49 -0.75 4.29 4.12 1x1qA1 GLU 233 HB2 0.09 0.14 0.19 -0.04 2.09 2.48 1x1qA1 GLU 233 HB3 0.07 -0.04 0.01 -0.04 1.99 2.00 1x1qA1 GLU 233 HG2 0.05 -0.04 0.05 -0.04 2.34 2.37 1x1qA1 GLU 233 HG3 0.07 0.19 0.12 -0.04 2.34 2.68 1x1qA1 VAL 234 H 0.15 0.42 -0.16 -0.55 8.24 8.11 1x1qA1 VAL 234 HA 0.11 -0.02 0.38 -0.75 4.13 3.85 1x1qA1 VAL 234 HB 0.33 0.17 0.20 -0.04 2.12 2.78 1x1qA1 VAL 234 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.95 1x1qA1 VAL 234 HG23 0.16 0.06 0.03 -0.04 0.95 1.15 1x1qA1 LYS 235 H 0.20 0.72 -0.13 -0.55 8.42 8.66 1x1qA1 LYS 235 HA 0.30 -0.00 0.32 -0.75 4.32 4.18 1x1qA1 LYS 235 HB2 -0.14 0.09 0.09 -0.04 1.87 1.88 1x1qA1 LYS 235 HB3 0.00 0.10 0.13 -0.04 1.79 1.98 1x1qA1 LYS 235 HG2 0.04 -0.05 -0.16 -0.04 1.46 1.25 1x1qA1 LYS 235 HG3 0.08 -0.02 0.02 -0.04 1.46 1.50 1x1qA1 LYS 235 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1x1qA1 LYS 235 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.53 1x1qA1 LYS 235 HE2 -0.45 0.01 -0.00 -0.04 2.99 2.51 1x1qA1 LYS 235 HE3 -0.56 -0.04 -0.06 -0.04 2.99 2.28 1x1qA1 ARG 236 H 0.05 0.45 -0.30 -0.55 8.46 8.11 1x1qA1 ARG 236 HA 0.01 0.03 0.50 -0.75 4.34 4.12 1x1qA1 ARG 236 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 1x1qA1 ARG 236 HB3 0.03 0.08 0.20 -0.04 1.80 2.07 1x1qA1 ARG 236 HG2 -0.00 -0.01 -0.28 -0.04 1.67 1.34 1x1qA1 ARG 236 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.56 1x1qA1 ARG 236 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 1x1qA1 ARG 236 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1x1qA1 GLN 237 H 0.02 0.81 0.07 -0.55 8.47 8.82 1x1qA1 GLN 237 HA -0.06 -0.01 0.37 -0.75 4.36 3.91 1x1qA1 GLN 237 HB2 0.00 0.05 0.13 -0.04 2.15 2.28 1x1qA1 GLN 237 HB3 -0.04 -0.08 0.04 -0.04 2.02 1.89 1x1qA1 GLN 237 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1x1qA1 GLN 237 HG3 0.03 0.16 0.13 -0.04 2.39 2.67 1x1qA1 GLN 237 HE21 0.07 0.37 0.04 -0.04 6.97 7.40 1x1qA1 GLN 237 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 1x1qA1 SER 238 H -0.02 0.70 -0.31 -0.55 8.46 8.28 1x1qA1 SER 238 HA -0.59 -0.03 0.47 -0.75 4.49 3.60 1x1qA1 SER 238 HB2 0.09 0.12 0.13 -0.04 3.95 4.24 1x1qA1 SER 238 HB3 0.18 0.12 0.06 -0.04 3.93 4.26 1x1qA1 LEU 239 H -0.01 0.52 -0.09 -0.55 8.37 8.24 1x1qA1 LEU 239 HA 0.00 -0.06 0.26 -0.75 4.35 3.80 1x1qA1 LEU 239 HB2 -0.00 0.12 0.15 -0.04 1.64 1.86 1x1qA1 LEU 239 HB3 0.00 -0.06 -0.04 -0.04 1.64 1.50 1x1qA1 LEU 239 HG 0.05 0.23 0.04 -0.04 1.64 1.93 1x1qA1 LEU 239 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1x1qA1 LEU 239 HD23 0.05 -0.04 -0.19 -0.04 0.89 0.67 1x1qA1 GLU 240 H -0.10 0.52 -0.38 -0.55 8.60 8.10 1x1qA1 GLU 240 HA -0.06 0.05 0.57 -0.75 4.29 4.10 1x1qA1 GLU 240 HB2 -0.08 0.08 0.06 -0.04 2.09 2.11 1x1qA1 GLU 240 HB3 -0.06 -0.07 0.08 -0.04 1.99 1.90 1x1qA1 GLU 240 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1x1qA1 GLU 240 HG3 -0.03 0.06 -0.04 -0.04 2.34 2.29 1x1qA1 LEU 241 H -0.35 0.32 -0.37 -0.55 8.37 7.42 1x1qA1 LEU 241 HA -0.23 0.11 0.90 -0.75 4.35 4.38 1x1qA1 LEU 241 HB2 -0.55 0.26 0.17 -0.04 1.64 1.48 1x1qA1 LEU 241 HB3 -1.77 -0.04 0.16 -0.04 1.64 -0.05 1x1qA1 LEU 241 HG -0.29 -0.03 -0.02 -0.04 1.64 1.26 1x1qA1 LEU 241 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 1x1qA1 LEU 241 HD23 -0.34 -0.03 -0.03 -0.04 0.89 0.45 1x1qA1 PHE 242 H -0.55 0.88 0.31 -0.55 8.34 8.42 1x1qA1 PHE 242 HA -0.04 0.18 0.90 -0.75 4.62 4.90 1x1qA1 PHE 242 HB2 -0.07 0.06 -0.05 -0.04 3.15 3.05 1x1qA1 PHE 242 HB3 -0.06 -0.02 0.07 -0.04 3.06 3.01 1x1qA1 PHE 242 HD2 -0.12 0.14 -0.14 -0.04 7.28 7.12 1x1qA1 PHE 242 HE2 -0.37 -0.04 -0.09 -0.04 7.38 6.84 1x1qA1 PHE 242 HZ -1.78 -0.06 -0.11 -0.04 7.32 5.32 1x1qA1 GLY 243 H -0.04 0.28 -0.09 -0.55 8.43 8.04 1x1qA1 GLY 243 HA2 0.01 0.19 0.40 -0.51 4.01 4.10 1x1qA1 GLY 243 HA3 0.03 0.00 0.47 -0.51 4.01 4.00 1x1qA1 ARG 244 H 0.13 0.19 -0.42 -0.55 8.46 7.80 1x1qA1 ARG 244 HA 0.06 0.06 0.46 -0.75 4.34 4.17 1x1qA1 ARG 244 HB2 0.04 -0.05 0.09 -0.04 1.90 1.94 1x1qA1 ARG 244 HB3 0.05 0.08 -0.17 -0.04 1.80 1.71 1x1qA1 ARG 244 HG2 0.11 0.09 -0.27 -0.04 1.67 1.55 1x1qA1 ARG 244 HG3 0.07 0.11 -0.41 -0.04 1.67 1.39 1x1qA1 ARG 244 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 1x1qA1 ARG 244 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.08 1x1qA1 LEU 245 H 0.07 0.12 0.09 -0.55 8.37 8.10 1x1qA1 LEU 245 HA 0.14 0.08 0.57 -0.75 4.35 4.39 1x1qA1 LEU 245 HB2 0.07 0.06 0.07 -0.04 1.64 1.81 1x1qA1 LEU 245 HB3 0.11 0.05 0.10 -0.04 1.64 1.86 1x1qA1 LEU 245 HG 0.11 -0.08 0.01 -0.04 1.64 1.65 1x1qA1 LEU 245 HD13 0.25 0.01 0.02 -0.04 0.93 1.17 1x1qA1 LEU 245 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.03 1x1qA1 PRO 246 HA -0.14 0.03 0.39 -0.51 4.44 4.21 1x1qA1 PRO 246 HB2 -0.18 0.01 -0.13 -0.04 2.28 1.94 1x1qA1 PRO 246 HB3 -0.10 -0.01 -0.01 -0.04 2.02 1.87 1x1qA1 PRO 246 HG2 -0.06 -0.01 -0.04 -0.04 2.03 1.89 1x1qA1 PRO 246 HG3 0.06 0.03 -0.03 -0.04 2.03 2.06 1x1qA1 PRO 246 HD2 -0.09 0.11 0.11 -0.04 3.68 3.77 1x1qA1 PRO 246 HD3 0.11 0.13 0.16 -0.04 3.65 4.02 1x1qA1 ASP 247 H -0.12 0.57 0.38 -0.55 8.40 8.68 1x1qA1 ASP 247 HA -0.08 0.16 0.72 -0.75 4.63 4.68 1x1qA1 ASP 247 HB2 -0.08 0.13 0.20 -0.04 2.71 2.92 1x1qA1 ASP 247 HB3 -0.07 -0.03 0.09 -0.04 2.70 2.65 1x1qA1 ALA 248 H -0.10 0.25 0.26 -0.55 8.40 8.27 1x1qA1 ALA 248 HA -0.14 0.33 0.69 -0.75 4.34 4.47 1x1qA1 ALA 248 HB3 -0.07 -0.00 -0.09 -0.04 1.41 1.21 1x1qA1 LEU 249 H -0.17 0.75 0.31 -0.55 8.37 8.72 1x1qA1 LEU 249 HA -0.02 0.18 1.02 -0.75 4.35 4.78 1x1qA1 LEU 249 HB2 -0.17 -0.04 0.09 -0.04 1.64 1.47 1x1qA1 LEU 249 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 1x1qA1 LEU 249 HG -0.44 0.10 -0.24 -0.04 1.64 1.02 1x1qA1 LEU 249 HD13 -0.65 -0.01 -0.12 -0.04 0.93 0.11 1x1qA1 LEU 249 HD23 -0.22 0.03 -0.17 -0.04 0.89 0.49 1x1qA1 ILE 250 H 0.10 0.85 0.40 -0.55 8.25 9.05 1x1qA1 ILE 250 HA 0.15 0.29 1.14 -0.75 4.18 5.00 1x1qA1 ILE 250 HB 0.12 -0.03 0.10 -0.04 1.89 2.03 1x1qA1 ILE 250 HG12 0.08 0.06 -0.16 -0.04 1.49 1.42 1x1qA1 ILE 250 HG13 0.05 -0.04 -0.51 -0.04 1.21 0.67 1x1qA1 ILE 250 HG23 0.15 -0.02 -0.08 -0.04 0.93 0.94 1x1qA1 ILE 250 HD13 0.08 0.00 -0.16 -0.04 0.88 0.76 1x1qA1 ALA 251 H 0.20 0.66 0.36 -0.55 8.40 9.07 1x1qA1 ALA 251 HA 0.05 0.07 0.82 -0.75 4.34 4.53 1x1qA1 ALA 251 HB3 -0.11 0.01 -0.05 -0.04 1.41 1.21 1x1qA1 ALA 252 H -0.02 0.10 0.20 -0.55 8.40 8.13 1x1qA1 ALA 252 HA -0.02 0.29 0.70 -0.75 4.34 4.56 1x1qA1 ALA 252 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1x1qA1 VAL 253 H -0.08 0.88 0.29 -0.55 8.24 8.78 1x1qA1 VAL 253 HA -0.15 -0.02 0.89 -0.75 4.13 4.10 1x1qA1 VAL 253 HB -0.08 0.04 -0.19 -0.04 2.12 1.85 1x1qA1 VAL 253 HG13 -0.41 -0.02 -0.17 -0.04 0.97 0.33 1x1qA1 VAL 253 HG23 -0.18 0.03 -0.19 -0.04 0.95 0.57 1x1qA1 GLY 254 H -0.16 -0.04 0.09 -0.55 8.43 7.77 1x1qA1 GLY 254 HA2 -0.11 0.07 0.32 -0.51 4.01 3.78 1x1qA1 GLY 254 HA3 -0.10 0.18 0.54 -0.51 4.01 4.11 1x1qA1 GLY 255 H -0.19 0.13 0.19 -0.55 8.43 8.01 1x1qA1 GLY 255 HA2 -0.33 0.07 0.33 -0.51 4.01 3.57 1x1qA1 GLY 255 HA3 -0.85 0.16 0.46 -0.51 4.01 3.27 1x1qA1 GLY 256 H -0.16 -0.18 -0.46 -0.55 8.43 7.08 1x1qA1 GLY 256 HA2 -0.14 0.24 0.61 -0.51 4.01 4.20 1x1qA1 GLY 256 HA3 -0.05 -0.13 0.36 -0.51 4.01 3.68 1x1qA1 SER 257 H 0.07 -0.38 0.25 -0.55 8.46 7.85 1x1qA1 SER 257 HA 0.01 0.10 0.39 -0.75 4.49 4.23 1x1qA1 SER 257 HB2 0.05 0.08 0.01 -0.04 3.95 4.04 1x1qA1 SER 257 HB3 -0.01 0.35 -0.16 -0.04 3.93 4.07 1x1qA1 ASN 258 H 0.11 -0.24 0.21 -0.55 8.53 8.07 1x1qA1 ASN 258 HA 0.06 0.18 0.41 -0.75 4.76 4.65 1x1qA1 ASN 258 HB2 -0.75 0.03 0.16 -0.04 2.88 2.27 1x1qA1 ASN 258 HB3 -0.18 -0.10 0.23 -0.04 2.79 2.69 1x1qA1 ASN 258 HD21 -0.11 -0.21 0.13 -0.04 7.03 6.81 1x1qA1 ASN 258 HD22 -0.13 -0.00 0.12 -0.04 7.74 7.68 1x1qA1 ALA 259 H -0.12 0.07 -0.06 -0.55 8.40 7.75 1x1qA1 ALA 259 HA -0.42 0.11 0.35 -0.75 4.34 3.62 1x1qA1 ALA 259 HB3 -0.51 0.05 -0.11 -0.04 1.41 0.79 1x1qA1 ILE 260 H -0.04 -0.04 -0.40 -0.55 8.25 7.22 1x1qA1 ILE 260 HA -0.05 0.04 0.27 -0.75 4.18 3.69 1x1qA1 ILE 260 HB -0.06 -0.15 0.03 -0.04 1.89 1.66 1x1qA1 ILE 260 HG12 -0.15 0.08 0.01 -0.04 1.49 1.38 1x1qA1 ILE 260 HG13 -0.05 0.05 -0.00 -0.04 1.21 1.16 1x1qA1 ILE 260 HG23 0.04 0.13 -0.09 -0.04 0.93 0.96 1x1qA1 ILE 260 HD13 -0.60 -0.02 -0.09 -0.04 0.88 0.13 1x1qA1 GLY 261 H 0.05 0.42 -0.19 -0.55 8.43 8.16 1x1qA1 GLY 261 HA2 0.14 0.08 0.09 -0.51 4.01 3.81 1x1qA1 GLY 261 HA3 0.12 0.09 0.14 -0.51 4.01 3.85 1x1qA1 LEU 262 H 0.05 0.21 -0.28 -0.55 8.37 7.80 1x1qA1 LEU 262 HA 0.24 0.01 0.39 -0.75 4.35 4.23 1x1qA1 LEU 262 HB2 0.10 -0.06 0.03 -0.04 1.64 1.66 1x1qA1 LEU 262 HB3 0.07 0.02 0.07 -0.04 1.64 1.76 1x1qA1 LEU 262 HG 0.35 0.08 -0.29 -0.04 1.64 1.74 1x1qA1 LEU 262 HD13 0.20 -0.00 -0.08 -0.04 0.93 1.01 1x1qA1 LEU 262 HD23 0.20 -0.03 -0.19 -0.04 0.89 0.83 1x1qA1 PHE 263 H 0.23 0.60 -0.05 -0.55 8.34 8.57 1x1qA1 PHE 263 HA 0.18 0.10 0.38 -0.75 4.62 4.52 1x1qA1 PHE 263 HB2 0.21 -0.02 0.04 -0.04 3.15 3.34 1x1qA1 PHE 263 HB3 0.06 -0.01 -0.12 -0.04 3.06 2.94 1x1qA1 PHE 263 HD2 0.24 -0.04 -0.24 -0.04 7.28 7.20 1x1qA1 PHE 263 HE2 0.03 -0.05 -0.27 -0.04 7.38 7.06 1x1qA1 PHE 263 HZ -0.04 0.13 -0.46 -0.04 7.32 6.91 1x1qA1 ALA 264 H 0.24 0.54 0.03 -0.55 8.40 8.67 1x1qA1 ALA 264 HA -0.02 -0.07 0.31 -0.75 4.34 3.81 1x1qA1 ALA 264 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1x1qA1 PRO 265 HA 0.19 0.06 0.44 -0.51 4.44 4.62 1x1qA1 PRO 265 HB2 -0.48 0.08 -0.13 -0.04 2.28 1.70 1x1qA1 PRO 265 HB3 -0.12 0.01 -0.00 -0.04 2.02 1.86 1x1qA1 PRO 265 HG2 0.12 -0.09 0.13 -0.04 2.03 2.15 1x1qA1 PRO 265 HG3 0.24 0.00 0.03 -0.04 2.03 2.26 1x1qA1 PRO 265 HD2 0.23 0.35 -0.40 -0.04 3.68 3.81 1x1qA1 PRO 265 HD3 0.18 0.04 -0.06 -0.04 3.65 3.76 1x1qA1 PHE 266 H 0.12 0.60 -0.32 -0.55 8.34 8.19 1x1qA1 PHE 266 HA 0.03 0.18 0.98 -0.75 4.62 5.06 1x1qA1 PHE 266 HB2 -0.08 0.03 0.04 -0.04 3.15 3.10 1x1qA1 PHE 266 HB3 -0.06 0.05 0.02 -0.04 3.06 3.02 1x1qA1 PHE 266 HD2 0.05 0.10 0.03 -0.04 7.28 7.42 1x1qA1 PHE 266 HE2 0.07 -0.03 0.02 -0.04 7.38 7.40 1x1qA1 PHE 266 HZ 0.07 -0.08 -0.07 -0.04 7.32 7.20 1x1qA1 ALA 267 H -0.09 0.31 0.06 -0.55 8.40 8.13 1x1qA1 ALA 267 HA -0.34 0.13 0.33 -0.75 4.34 3.71 1x1qA1 ALA 267 HB3 -0.91 -0.04 -0.04 -0.04 1.41 0.38 1x1qA1 TYR 268 H -0.06 0.17 -0.23 -0.55 8.29 7.62 1x1qA1 TYR 268 HA 0.08 0.14 0.58 -0.75 4.56 4.60 1x1qA1 TYR 268 HB2 0.17 0.05 0.00 -0.04 3.06 3.23 1x1qA1 TYR 268 HB3 0.16 -0.02 0.14 -0.04 2.98 3.21 1x1qA1 TYR 268 HD2 -0.12 0.12 0.01 -0.04 7.15 7.12 1x1qA1 TYR 268 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 1x1qA1 LEU 269 H 0.06 0.45 -0.51 -0.55 8.37 7.83 1x1qA1 LEU 269 HA 0.11 0.02 0.55 -0.75 4.35 4.27 1x1qA1 LEU 269 HB2 0.08 0.21 0.11 -0.04 1.64 2.00 1x1qA1 LEU 269 HB3 0.07 -0.04 0.06 -0.04 1.64 1.69 1x1qA1 LEU 269 HG 0.06 -0.02 -0.03 -0.04 1.64 1.61 1x1qA1 LEU 269 HD13 0.09 -0.01 0.10 -0.04 0.93 1.07 1x1qA1 LEU 269 HD23 0.06 -0.03 0.01 -0.04 0.89 0.89 1x1qA1 PRO 270 HA 0.05 0.07 0.39 -0.51 4.44 4.44 1x1qA1 PRO 270 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.25 1x1qA1 PRO 270 HB3 0.04 -0.06 0.13 -0.04 2.02 2.09 1x1qA1 PRO 270 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 1x1qA1 PRO 270 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 1x1qA1 PRO 270 HD2 0.06 0.09 0.15 -0.04 3.68 3.93 1x1qA1 PRO 270 HD3 0.07 0.16 0.21 -0.04 3.65 4.05 1x1qA1 GLU 271 H 0.03 0.04 0.12 -0.55 8.60 8.24 1x1qA1 GLU 271 HA 0.01 0.08 0.37 -0.75 4.29 4.00 1x1qA1 GLU 271 HB2 0.01 0.04 0.03 -0.04 2.09 2.12 1x1qA1 GLU 271 HB3 0.02 -0.02 0.15 -0.04 1.99 2.09 1x1qA1 GLU 271 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1x1qA1 GLU 271 HG3 0.01 -0.45 0.08 -0.04 2.34 1.94 1x1qA1 GLY 272 H 0.01 -0.02 -0.10 -0.55 8.43 7.78 1x1qA1 GLY 272 HA2 -0.01 0.10 0.42 -0.51 4.01 4.01 1x1qA1 GLY 272 HA3 0.01 -0.10 0.36 -0.51 4.01 3.77 1x1qA1 ARG 273 H 0.00 0.41 -0.30 -0.55 8.46 8.02 1x1qA1 ARG 273 HA 0.06 -0.03 0.41 -0.75 4.34 4.02 1x1qA1 ARG 273 HB2 0.11 -0.09 0.12 -0.04 1.90 1.99 1x1qA1 ARG 273 HB3 0.03 0.14 -0.01 -0.04 1.80 1.92 1x1qA1 ARG 273 HG2 -0.06 0.33 -0.41 -0.04 1.67 1.49 1x1qA1 ARG 273 HG3 -0.03 -0.02 -0.13 -0.04 1.67 1.46 1x1qA1 ARG 273 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 1x1qA1 ARG 273 HD3 -0.10 -0.08 -0.02 -0.04 3.22 2.97 1x1qA1 PRO 274 HA -0.10 0.13 0.45 -0.51 4.44 4.42 1x1qA1 PRO 274 HB2 -0.25 -0.10 -0.39 -0.04 2.28 1.50 1x1qA1 PRO 274 HB3 -0.16 0.45 -0.15 -0.04 2.02 2.12 1x1qA1 PRO 274 HG2 -0.37 -0.04 -0.10 -0.04 2.03 1.48 1x1qA1 PRO 274 HG3 -0.62 -0.05 -0.06 -0.04 2.03 1.26 1x1qA1 PRO 274 HD2 0.17 0.05 0.18 -0.04 3.68 4.04 1x1qA1 PRO 274 HD3 0.05 0.10 0.12 -0.04 3.65 3.89 1x1qA1 LYS 275 H -0.12 0.54 0.28 -0.55 8.42 8.56 1x1qA1 LYS 275 HA -0.16 0.15 0.54 -0.75 4.32 4.09 1x1qA1 LYS 275 HB2 -0.10 0.06 0.16 -0.04 1.87 1.95 1x1qA1 LYS 275 HB3 -0.11 -0.06 0.20 -0.04 1.79 1.79 1x1qA1 LYS 275 HG2 -0.14 -0.04 -0.21 -0.04 1.46 1.02 1x1qA1 LYS 275 HG3 -0.11 0.04 0.02 -0.04 1.46 1.37 1x1qA1 LYS 275 HD2 -0.06 -0.06 -0.10 -0.04 1.69 1.43 1x1qA1 LYS 275 HD3 -0.06 -0.06 -0.08 -0.04 1.68 1.44 1x1qA1 LYS 275 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 1x1qA1 LYS 275 HE3 -0.07 0.08 0.01 -0.04 2.99 2.97 1x1qA1 LEU 276 H -0.28 0.30 0.23 -0.55 8.37 8.08 1x1qA1 LEU 276 HA -0.49 0.15 1.01 -0.75 4.35 4.27 1x1qA1 LEU 276 HB2 -0.58 0.02 0.30 -0.04 1.64 1.34 1x1qA1 LEU 276 HB3 -1.53 -0.17 -0.01 -0.04 1.64 -0.11 1x1qA1 LEU 276 HG -0.36 0.32 -0.01 -0.04 1.64 1.55 1x1qA1 LEU 276 HD13 -0.49 -0.06 -0.12 -0.04 0.93 0.22 1x1qA1 LEU 276 HD23 -0.41 -0.01 -0.27 -0.04 0.89 0.15 1x1qA1 ILE 277 H -0.22 0.69 0.32 -0.55 8.25 8.48 1x1qA1 ILE 277 HA -0.27 0.31 1.17 -0.75 4.18 4.64 1x1qA1 ILE 277 HB -0.00 -0.05 0.14 -0.04 1.89 1.94 1x1qA1 ILE 277 HG12 -0.10 0.06 -0.23 -0.04 1.49 1.17 1x1qA1 ILE 277 HG13 -0.11 -0.02 -0.53 -0.04 1.21 0.51 1x1qA1 ILE 277 HG23 -0.22 -0.02 -0.21 -0.04 0.93 0.44 1x1qA1 ILE 277 HD13 0.10 -0.00 -0.17 -0.04 0.88 0.76 1x1qA1 GLY 278 H -0.39 0.61 0.25 -0.55 8.43 8.35 1x1qA1 GLY 278 HA2 0.14 0.22 0.83 -0.51 4.01 4.69 1x1qA1 GLY 278 HA3 0.05 -0.07 0.28 -0.51 4.01 3.76 1x1qA1 VAL 279 H -0.01 0.61 0.36 -0.55 8.24 8.65 1x1qA1 VAL 279 HA -0.12 0.28 1.00 -0.75 4.13 4.54 1x1qA1 VAL 279 HB 0.04 -0.15 -0.08 -0.04 2.12 1.89 1x1qA1 VAL 279 HG13 0.04 0.05 -0.27 -0.04 0.97 0.75 1x1qA1 VAL 279 HG23 -0.10 0.05 -0.19 -0.04 0.95 0.66 1x1qA1 GLU 280 H -0.01 0.78 0.40 -0.55 8.60 9.22 1x1qA1 GLU 280 HA -0.06 0.30 1.06 -0.75 4.29 4.83 1x1qA1 GLU 280 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1x1qA1 GLU 280 HB3 -0.05 -0.00 0.03 -0.04 1.99 1.92 1x1qA1 GLU 280 HG2 0.05 0.15 0.02 -0.04 2.34 2.51 1x1qA1 GLU 280 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 1x1qA1 ALA 281 H -0.06 0.16 0.22 -0.55 8.40 8.17 1x1qA1 ALA 281 HA 0.14 0.14 0.68 -0.75 4.34 4.55 1x1qA1 ALA 281 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1x1qA1 ALA 282 H 0.09 0.41 0.19 -0.55 8.40 8.55 1x1qA1 ALA 282 HA 0.03 -0.02 0.00 -0.75 4.34 3.60 1x1qA1 ALA 282 HB3 0.04 0.02 -0.13 -0.04 1.41 1.29 1x1qA1 GLY 283 H 0.01 0.53 0.15 -0.55 8.43 8.58 1x1qA1 GLY 283 HA2 0.01 0.01 0.46 -0.51 4.01 3.98 1x1qA1 GLY 283 HA3 0.00 0.02 0.26 -0.51 4.01 3.78 1x1qA1 GLU 284 H 0.01 0.11 0.14 -0.55 8.60 8.32 1x1qA1 GLU 284 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 1x1qA1 GLU 284 HB2 0.01 -0.00 0.17 -0.04 2.09 2.23 1x1qA1 GLU 284 HB3 0.01 0.02 0.15 -0.04 1.99 2.12 1x1qA1 GLU 284 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 1x1qA1 GLU 284 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1x1qA1 GLY 285 H 0.01 0.12 0.26 -0.55 8.43 8.27 1x1qA1 GLY 285 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 1x1qA1 GLY 285 HA3 0.00 0.15 0.76 -0.51 4.01 4.42 1x1qA1 LEU 286 H 0.00 0.53 0.18 -0.55 8.37 8.54 1x1qA1 LEU 286 HA -0.00 0.19 0.89 -0.75 4.35 4.67 1x1qA1 LEU 286 HB2 -0.00 0.12 0.04 -0.04 1.64 1.76 1x1qA1 LEU 286 HB3 -0.01 -0.23 0.10 -0.04 1.64 1.45 1x1qA1 LEU 286 HG -0.01 0.04 -0.55 -0.04 1.64 1.08 1x1qA1 LEU 286 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1x1qA1 LEU 286 HD23 -0.01 0.08 -0.08 -0.04 0.89 0.84 1x1qA1 SER 287 H -0.01 0.13 0.15 -0.55 8.46 8.19 1x1qA1 SER 287 HA 0.01 0.16 0.71 -0.75 4.49 4.61 1x1qA1 SER 287 HB2 0.00 0.03 0.07 -0.04 3.95 4.02 1x1qA1 SER 287 HB3 0.00 0.03 0.04 -0.04 3.93 3.95 1x1qA1 THR 288 H -0.00 0.06 0.00 -0.55 8.28 7.79 1x1qA1 THR 288 HA 0.01 0.22 0.75 -0.75 4.39 4.61 1x1qA1 THR 288 HB -0.01 -0.14 0.11 -0.04 4.32 4.23 1x1qA1 THR 288 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1x1qA1 GLY 289 H -0.00 0.15 -0.02 -0.55 8.43 8.01 1x1qA1 GLY 289 HA2 0.00 0.24 0.60 -0.51 4.01 4.34 1x1qA1 GLY 289 HA3 0.00 0.03 0.22 -0.51 4.01 3.75 1x1qA1 ARG 290 H 0.00 0.24 0.13 -0.55 8.46 8.28 1x1qA1 ARG 290 HA -0.02 0.13 0.37 -0.75 4.34 4.06 1x1qA1 ARG 290 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 1x1qA1 ARG 290 HB3 0.01 0.06 0.06 -0.04 1.80 1.88 1x1qA1 ARG 290 HG2 -0.00 0.06 0.01 -0.04 1.67 1.69 1x1qA1 ARG 290 HG3 0.00 -0.07 0.07 -0.04 1.67 1.63 1x1qA1 ARG 290 HD2 0.01 -0.06 -0.54 -0.04 3.22 2.59 1x1qA1 ARG 290 HD3 0.03 0.23 0.35 -0.04 3.22 3.79 1x1qA1 HIS 291 H 0.04 0.05 -0.19 -0.55 8.41 7.76 1x1qA1 HIS 291 HA -0.15 0.16 0.30 -0.75 4.63 4.19 1x1qA1 HIS 291 HB2 -0.20 -0.05 -0.00 -0.04 3.26 2.97 1x1qA1 HIS 291 HB3 -0.24 -0.06 -0.00 -0.04 3.20 2.86 1x1qA1 HIS 291 HD2 -0.14 0.03 -0.03 -0.04 6.97 6.79 1x1qA1 HIS 291 HE1 -0.66 0.27 -0.26 -0.04 7.75 7.05 1x1qA1 ALA 292 H -0.04 0.02 -0.20 -0.55 8.40 7.64 1x1qA1 ALA 292 HA -0.22 0.12 0.38 -0.75 4.34 3.87 1x1qA1 ALA 292 HB3 -0.03 0.03 0.04 -0.04 1.41 1.42 1x1qA1 ALA 293 H -0.09 0.47 -0.35 -0.55 8.40 7.89 1x1qA1 ALA 293 HA -0.09 0.02 0.35 -0.75 4.34 3.87 1x1qA1 ALA 293 HB3 -0.06 0.01 0.00 -0.04 1.41 1.33 1x1qA1 SER 294 H -0.17 0.49 -0.24 -0.55 8.46 8.00 1x1qA1 SER 294 HA -0.10 -0.02 0.45 -0.75 4.49 4.06 1x1qA1 SER 294 HB2 -0.19 0.10 0.05 -0.04 3.95 3.87 1x1qA1 SER 294 HB3 0.09 0.17 -0.04 -0.04 3.93 4.11 1x1qA1 ILE 295 H -0.51 0.48 -0.14 -0.55 8.25 7.53 1x1qA1 ILE 295 HA -1.08 0.04 0.40 -0.75 4.18 2.79 1x1qA1 ILE 295 HB -0.38 0.09 0.19 -0.04 1.89 1.75 1x1qA1 ILE 295 HG12 -1.50 -0.00 0.01 -0.04 1.49 -0.04 1x1qA1 ILE 295 HG13 -1.11 0.29 0.03 -0.04 1.21 0.37 1x1qA1 ILE 295 HG23 -0.26 0.00 -0.09 -0.04 0.93 0.54 1x1qA1 ILE 295 HD13 -0.56 -0.04 -0.08 -0.04 0.88 0.16 1x1qA1 GLY 296 H -0.19 0.51 -0.07 -0.55 8.43 8.14 1x1qA1 GLY 296 HA2 -0.07 0.07 0.44 -0.51 4.01 3.94 1x1qA1 GLY 296 HA3 -0.08 -0.02 0.30 -0.51 4.01 3.70 1x1qA1 ALA 297 H -0.09 0.40 -0.17 -0.55 8.40 8.00 1x1qA1 ALA 297 HA -0.03 0.07 0.54 -0.75 4.34 4.18 1x1qA1 ALA 297 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.38 1x1qA1 GLY 298 H -0.01 0.30 -0.45 -0.55 8.43 7.73 1x1qA1 GLY 298 HA2 0.22 0.05 0.27 -0.51 4.01 4.04 1x1qA1 GLY 298 HA3 0.09 0.01 0.39 -0.51 4.01 3.99 1x1qA1 LYS 299 H 0.04 0.22 -0.09 -0.55 8.42 8.04 1x1qA1 LYS 299 HA 0.08 0.12 0.79 -0.75 4.32 4.55 1x1qA1 LYS 299 HB2 -0.17 -0.08 0.13 -0.04 1.87 1.71 1x1qA1 LYS 299 HB3 -0.52 -0.00 0.08 -0.04 1.79 1.31 1x1qA1 LYS 299 HG2 -0.13 0.07 -0.06 -0.04 1.46 1.30 1x1qA1 LYS 299 HG3 -0.11 0.02 -0.15 -0.04 1.46 1.18 1x1qA1 LYS 299 HD2 -0.33 -0.07 -0.01 -0.04 1.69 1.24 1x1qA1 LYS 299 HD3 -0.79 -0.06 0.00 -0.04 1.68 0.79 1x1qA1 LYS 299 HE2 -0.10 0.04 -0.01 -0.04 2.99 2.88 1x1qA1 LYS 299 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.85 1x1qA1 ARG 300 H 0.21 0.26 0.26 -0.55 8.46 8.64 1x1qA1 ARG 300 HA 0.00 -0.01 0.92 -0.75 4.34 4.50 1x1qA1 ARG 300 HB2 0.07 -0.00 -0.02 -0.04 1.90 1.91 1x1qA1 ARG 300 HB3 -0.52 -0.01 0.05 -0.04 1.80 1.28 1x1qA1 ARG 300 HG2 -0.36 0.06 -0.28 -0.04 1.67 1.04 1x1qA1 ARG 300 HG3 0.03 0.10 -0.41 -0.04 1.67 1.35 1x1qA1 ARG 300 HD2 0.05 -0.01 -0.08 -0.04 3.22 3.14 1x1qA1 ARG 300 HD3 -0.23 -0.03 -0.12 -0.04 3.22 2.80 1x1qA1 GLY 301 H -0.12 0.35 0.22 -0.55 8.43 8.33 1x1qA1 GLY 301 HA2 0.18 0.09 0.44 -0.51 4.01 4.20 1x1qA1 GLY 301 HA3 0.12 0.06 0.32 -0.51 4.01 3.99 1x1qA1 VAL 302 H 0.03 0.15 0.12 -0.55 8.24 7.99 1x1qA1 VAL 302 HA 0.14 0.34 0.80 -0.75 4.13 4.66 1x1qA1 VAL 302 HB -0.06 -0.01 0.03 -0.04 2.12 2.04 1x1qA1 VAL 302 HG13 0.11 -0.02 -0.29 -0.04 0.97 0.73 1x1qA1 VAL 302 HG23 -0.31 0.01 -0.18 -0.04 0.95 0.43 1x1qA1 LEU 303 H 0.14 0.60 0.13 -0.55 8.37 8.69 1x1qA1 LEU 303 HA -0.03 0.08 0.66 -0.75 4.35 4.30 1x1qA1 LEU 303 HB2 0.05 0.07 -0.24 -0.04 1.64 1.49 1x1qA1 LEU 303 HB3 0.12 0.08 -0.04 -0.04 1.64 1.75 1x1qA1 LEU 303 HG 0.29 0.04 -0.35 -0.04 1.64 1.58 1x1qA1 LEU 303 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.67 1x1qA1 LEU 303 HD23 0.19 -0.01 -0.19 -0.04 0.89 0.83 1x1qA1 HIS 304 H -0.21 0.16 0.05 -0.55 8.41 7.86 1x1qA1 HIS 304 HA 0.09 0.04 0.28 -0.75 4.63 4.28 1x1qA1 HIS 304 HB2 0.11 0.12 -0.32 -0.04 3.26 3.13 1x1qA1 HIS 304 HB3 0.10 0.05 0.11 -0.04 3.20 3.41 1x1qA1 HIS 304 HD2 0.07 0.03 0.01 -0.04 6.97 7.04 1x1qA1 HIS 304 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 1x1qA1 GLY 305 H 0.14 0.04 -0.28 -0.55 8.43 7.78 1x1qA1 GLY 305 HA2 0.29 0.10 0.22 -0.51 4.01 4.12 1x1qA1 GLY 305 HA3 0.21 0.04 0.12 -0.51 4.01 3.87 1x1qA1 SER 306 H 0.24 0.13 -0.54 -0.55 8.46 7.74 1x1qA1 SER 306 HA 0.30 0.39 0.89 -0.75 4.49 5.32 1x1qA1 SER 306 HB2 0.21 0.26 -0.19 -0.04 3.95 4.18 1x1qA1 SER 306 HB3 0.19 -0.05 0.11 -0.04 3.93 4.15 1x1qA1 TYR 307 H 0.51 0.71 0.20 -0.55 8.29 9.17 1x1qA1 TYR 307 HA 0.13 0.20 0.38 -0.75 4.56 4.52 1x1qA1 TYR 307 HB2 0.40 -0.00 0.01 -0.04 3.06 3.42 1x1qA1 TYR 307 HB3 0.26 -0.00 0.15 -0.04 2.98 3.35 1x1qA1 TYR 307 HD2 -0.05 0.07 -0.30 -0.04 7.15 6.83 1x1qA1 TYR 307 HE2 -0.12 -0.02 -0.19 -0.04 6.85 6.47 1x1qA1 TYR 309 HA -0.06 0.09 0.34 -0.75 4.56 4.17 1x1qA1 TYR 309 HB2 -0.10 -0.13 0.09 -0.04 3.06 2.87 1x1qA1 TYR 309 HB3 -0.15 -0.03 -0.08 -0.04 2.98 2.68 1x1qA1 TYR 309 HD2 -0.20 0.07 -0.08 -0.04 7.15 6.91 1x1qA1 TYR 309 HE2 -0.06 0.09 -0.03 -0.04 6.85 6.81 1x1qA1 LEU 310 H 0.11 0.51 0.11 -0.55 8.37 8.55 1x1qA1 LEU 310 HA 0.08 0.14 0.78 -0.75 4.35 4.60 1x1qA1 LEU 310 HB2 0.11 -0.08 -0.21 -0.04 1.64 1.41 1x1qA1 LEU 310 HB3 0.22 -0.07 -0.20 -0.04 1.64 1.55 1x1qA1 LEU 310 HG 0.10 -0.00 -0.21 -0.04 1.64 1.48 1x1qA1 LEU 310 HD13 0.08 0.04 -0.13 -0.04 0.93 0.88 1x1qA1 LEU 310 HD23 0.07 0.03 -0.50 -0.04 0.89 0.45 1x1qA1 LEU 311 H 0.02 0.25 0.02 -0.55 8.37 8.12 1x1qA1 LEU 311 HA -0.14 0.12 0.52 -0.75 4.35 4.09 1x1qA1 LEU 311 HB2 -0.03 0.02 0.13 -0.04 1.64 1.72 1x1qA1 LEU 311 HB3 -0.02 0.00 0.25 -0.04 1.64 1.83 1x1qA1 LEU 311 HG -0.08 0.04 -0.06 -0.04 1.64 1.50 1x1qA1 LEU 311 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 1x1qA1 LEU 311 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1x1qA1 TYR 312 H -0.25 0.54 -0.30 -0.55 8.29 7.72 1x1qA1 TYR 312 HA 0.00 0.11 0.30 -0.75 4.56 4.22 1x1qA1 TYR 312 HB2 0.00 -0.01 0.00 -0.04 3.06 3.01 1x1qA1 TYR 312 HB3 0.01 -0.02 -0.12 -0.04 2.98 2.81 1x1qA1 TYR 312 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.01 1x1qA1 TYR 312 HE2 0.03 0.08 0.05 -0.04 6.85 6.96 1x1qA1 ASP 329 HA 0.03 -0.11 0.28 -0.75 4.63 4.07 1x1qA1 ASP 329 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1x1qA1 ASP 329 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1x1qA1 TYR 330 H 0.10 0.23 0.20 -0.55 8.29 8.27 1x1qA1 TYR 330 HA 0.00 0.13 0.58 -0.75 4.56 4.52 1x1qA1 TYR 330 HB2 -0.03 0.03 -0.46 -0.04 3.06 2.56 1x1qA1 TYR 330 HB3 -0.02 0.15 -0.07 -0.04 2.98 2.99 1x1qA1 TYR 330 HD2 0.01 0.08 0.08 -0.04 7.15 7.28 1x1qA1 TYR 330 HE2 0.02 -0.04 0.02 -0.04 6.85 6.81 1x1qA1 PRO 331 HA 0.01 0.10 0.08 -0.51 4.44 4.12 1x1qA1 PRO 331 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.23 1x1qA1 PRO 331 HB3 -0.05 0.04 -0.01 -0.04 2.02 1.95 1x1qA1 PRO 331 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.98 1x1qA1 PRO 331 HG3 -0.17 0.03 0.01 -0.04 2.03 1.86 1x1qA1 PRO 331 HD2 -1.02 0.12 0.19 -0.04 3.68 2.92 1x1qA1 PRO 331 HD3 -0.34 0.12 0.08 -0.04 3.65 3.47 1x1qA1 GLY 332 H 0.29 0.16 -0.32 -0.55 8.43 8.01 1x1qA1 GLY 332 HA2 0.09 0.20 0.63 -0.51 4.01 4.42 1x1qA1 GLY 332 HA3 0.13 0.09 0.20 -0.51 4.01 3.91 1x1qA1 VAL 333 H -0.01 0.31 0.12 -0.55 8.24 8.12 1x1qA1 VAL 333 HA -0.12 0.03 0.94 -0.75 4.13 4.22 1x1qA1 VAL 333 HB -0.46 0.11 -0.00 -0.04 2.12 1.72 1x1qA1 VAL 333 HG13 -0.56 -0.01 -0.08 -0.04 0.97 0.28 1x1qA1 VAL 333 HG23 -0.19 -0.08 -0.17 -0.04 0.95 0.46 1x1qA1 GLY 334 H -0.02 0.10 -0.02 -0.55 8.43 7.95 1x1qA1 GLY 334 HA2 -0.01 0.14 0.26 -0.51 4.01 3.89 1x1qA1 GLY 334 HA3 -0.08 0.20 0.81 -0.51 4.01 4.43 1x1qA1 PRO 335 HA -0.11 0.18 0.66 -0.51 4.44 4.67 1x1qA1 PRO 335 HB2 0.19 0.04 -0.11 -0.04 2.28 2.36 1x1qA1 PRO 335 HB3 0.18 0.16 0.15 -0.04 2.02 2.48 1x1qA1 PRO 335 HG2 -0.16 -0.05 0.19 -0.04 2.03 1.96 1x1qA1 PRO 335 HG3 0.15 0.16 0.17 -0.04 2.03 2.47 1x1qA1 PRO 335 HD2 -0.04 0.30 0.32 -0.04 3.68 4.23 1x1qA1 PRO 335 HD3 0.06 0.14 0.18 -0.04 3.65 3.99 1x1qA1 GLU 336 H -0.54 0.24 0.01 -0.55 8.60 7.76 1x1qA1 GLU 336 HA -0.78 0.13 0.42 -0.75 4.29 3.31 1x1qA1 GLU 336 HB2 -1.48 0.09 0.07 -0.04 2.09 0.72 1x1qA1 GLU 336 HB3 -0.70 -0.02 0.05 -0.04 1.99 1.28 1x1qA1 GLU 336 HG2 -1.05 -0.04 -0.18 -0.04 2.34 1.03 1x1qA1 GLU 336 HG3 -0.75 -0.01 0.01 -0.04 2.34 1.54 1x1qA1 HIS 337 H -0.35 0.12 -0.44 -0.55 8.41 7.20 1x1qA1 HIS 337 HA -0.27 0.11 0.39 -0.75 4.63 4.10 1x1qA1 HIS 337 HB2 -0.39 0.09 -0.18 -0.04 3.26 2.74 1x1qA1 HIS 337 HB3 -0.62 -0.01 -0.17 -0.04 3.20 2.36 1x1qA1 HIS 337 HD2 -0.22 0.22 -0.02 -0.04 6.97 6.91 1x1qA1 HIS 337 HE1 0.10 0.04 -0.23 -0.04 7.75 7.62 1x1qA1 SER 338 H -0.18 0.22 -0.39 -0.55 8.46 7.57 1x1qA1 SER 338 HA 0.16 0.02 0.44 -0.75 4.49 4.35 1x1qA1 SER 338 HB2 -0.85 0.16 0.29 -0.04 3.95 3.51 1x1qA1 SER 338 HB3 -1.59 -0.01 0.07 -0.04 3.93 2.36 1x1qA1 TYR 339 H -0.03 0.45 -0.14 -0.55 8.29 8.02 1x1qA1 TYR 339 HA 0.28 0.05 0.44 -0.75 4.56 4.58 1x1qA1 TYR 339 HB2 0.33 0.11 0.06 -0.04 3.06 3.52 1x1qA1 TYR 339 HB3 0.03 0.05 0.15 -0.04 2.98 3.17 1x1qA1 TYR 339 HD2 0.36 0.01 -0.11 -0.04 7.15 7.37 1x1qA1 TYR 339 HE2 0.22 0.03 -0.11 -0.04 6.85 6.95 1x1qA1 TYR 340 H 0.09 0.47 -0.23 -0.55 8.29 8.06 1x1qA1 TYR 340 HA -0.25 0.04 0.28 -0.75 4.56 3.87 1x1qA1 TYR 340 HB2 0.27 0.06 0.07 -0.04 3.06 3.42 1x1qA1 TYR 340 HB3 0.10 -0.03 -0.11 -0.04 2.98 2.90 1x1qA1 TYR 340 HD2 0.19 -0.07 -0.13 -0.04 7.15 7.10 1x1qA1 TYR 340 HE2 0.01 -0.04 -0.12 -0.04 6.85 6.66 1x1qA1 ALA 341 H 0.23 0.34 -0.43 -0.55 8.40 8.00 1x1qA1 ALA 341 HA 0.22 0.20 0.50 -0.75 4.34 4.50 1x1qA1 ALA 341 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 1x1qA1 ASP 342 H 0.13 0.39 -0.05 -0.55 8.40 8.32 1x1qA1 ASP 342 HA 0.09 0.06 0.48 -0.75 4.63 4.51 1x1qA1 ASP 342 HB2 0.20 0.06 0.16 -0.04 2.71 3.09 1x1qA1 ASP 342 HB3 0.16 -0.04 0.05 -0.04 2.70 2.84 1x1qA1 ALA 343 H -0.18 0.61 -0.13 -0.55 8.40 8.16 1x1qA1 ALA 343 HA -0.06 0.03 0.46 -0.75 4.34 4.02 1x1qA1 ALA 343 HB3 -0.46 -0.03 0.03 -0.04 1.41 0.91 1x1qA1 GLY 344 H -0.03 0.25 -0.63 -0.55 8.43 7.47 1x1qA1 GLY 344 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1x1qA1 GLY 344 HA3 -0.04 0.05 0.42 -0.51 4.01 3.93 1x1qA1 VAL 345 H -0.13 0.20 -0.13 -0.55 8.24 7.63 1x1qA1 VAL 345 HA -0.15 0.24 0.68 -0.75 4.13 4.15 1x1qA1 VAL 345 HB -0.32 -0.01 0.12 -0.04 2.12 1.87 1x1qA1 VAL 345 HG13 -0.16 0.09 -0.04 -0.04 0.97 0.82 1x1qA1 VAL 345 HG23 -0.43 -0.04 -0.04 -0.04 0.95 0.39 1x1qA1 ALA 346 H -0.08 0.30 -0.16 -0.55 8.40 7.90 1x1qA1 ALA 346 HA -0.30 0.25 0.77 -0.75 4.34 4.30 1x1qA1 ALA 346 HB3 -0.19 -0.04 -0.20 -0.04 1.41 0.94 1x1qA1 GLU 347 H -0.31 0.63 0.34 -0.55 8.60 8.72 1x1qA1 GLU 347 HA -0.12 0.18 0.92 -0.75 4.29 4.51 1x1qA1 GLU 347 HB2 -0.10 -0.04 0.03 -0.04 2.09 1.95 1x1qA1 GLU 347 HB3 -0.10 0.09 -0.00 -0.04 1.99 1.93 1x1qA1 GLU 347 HG2 -0.18 0.17 0.11 -0.04 2.34 2.40 1x1qA1 GLU 347 HG3 -0.18 -0.13 -0.10 -0.04 2.34 1.89 1x1qA1 TYR 348 H 0.05 0.20 0.16 -0.55 8.29 8.14 1x1qA1 TYR 348 HA -0.08 0.36 1.20 -0.75 4.56 5.29 1x1qA1 TYR 348 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.07 1x1qA1 TYR 348 HB3 -0.00 -0.09 -0.00 -0.04 2.98 2.84 1x1qA1 TYR 348 HD2 -0.03 0.00 -0.09 -0.04 7.15 6.99 1x1qA1 TYR 348 HE2 -0.04 0.02 -0.17 -0.04 6.85 6.62 1x1qA1 ALA 349 H -0.21 0.59 0.34 -0.55 8.40 8.57 1x1qA1 ALA 349 HA -0.08 0.17 0.95 -0.75 4.34 4.63 1x1qA1 ALA 349 HB3 -0.55 0.03 0.02 -0.04 1.41 0.86 1x1qA1 SER 350 H -0.00 0.31 0.24 -0.55 8.46 8.47 1x1qA1 SER 350 HA 0.02 0.34 0.89 -0.75 4.49 5.00 1x1qA1 SER 350 HB2 0.04 0.00 -0.24 -0.04 3.95 3.72 1x1qA1 SER 350 HB3 0.02 -0.21 -0.28 -0.04 3.93 3.41 1x1qA1 VAL 351 H 0.11 0.37 0.27 -0.55 8.24 8.44 1x1qA1 VAL 351 HA 0.08 0.18 0.71 -0.75 4.13 4.35 1x1qA1 VAL 351 HB 0.04 -0.06 0.02 -0.04 2.12 2.08 1x1qA1 VAL 351 HG13 0.16 0.01 -0.27 -0.04 0.97 0.84 1x1qA1 VAL 351 HG23 0.14 0.01 -0.07 -0.04 0.95 0.99 1x1qA1 THR 352 H 0.03 0.16 0.16 -0.55 8.28 8.09 1x1qA1 THR 352 HA 0.04 0.17 0.60 -0.75 4.39 4.44 1x1qA1 THR 352 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1x1qA1 THR 352 HG23 0.02 0.07 0.06 -0.04 1.22 1.32 1x1qA1 ASP 353 H 0.02 0.23 0.20 -0.55 8.40 8.31 1x1qA1 ASP 353 HA -0.01 0.10 0.44 -0.75 4.63 4.41 1x1qA1 ASP 353 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 1x1qA1 ASP 353 HB3 -0.00 0.08 0.04 -0.04 2.70 2.77 1x1qA1 GLU 354 H -0.01 0.06 -0.19 -0.55 8.60 7.92 1x1qA1 GLU 354 HA -0.02 0.15 0.45 -0.75 4.29 4.13 1x1qA1 GLU 354 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 1x1qA1 GLU 354 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 1x1qA1 GLU 354 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 1x1qA1 GLU 354 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1x1qA1 GLU 355 H -0.01 0.04 -0.19 -0.55 8.60 7.89 1x1qA1 GLU 355 HA 0.02 0.13 0.43 -0.75 4.29 4.11 1x1qA1 GLU 355 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1x1qA1 GLU 355 HB3 0.02 0.10 0.05 -0.04 1.99 2.12 1x1qA1 GLU 355 HG2 0.02 0.12 0.04 -0.04 2.34 2.49 1x1qA1 GLU 355 HG3 0.01 -0.12 0.08 -0.04 2.34 2.27 1x1qA1 ALA 356 H -0.12 0.39 -0.39 -0.55 8.40 7.73 1x1qA1 ALA 356 HA -0.14 0.13 0.32 -0.75 4.34 3.89 1x1qA1 ALA 356 HB3 -0.63 0.05 -0.01 -0.04 1.41 0.78 1x1qA1 LEU 357 H -0.06 0.40 -0.14 -0.55 8.37 8.02 1x1qA1 LEU 357 HA -0.00 0.01 0.48 -0.75 4.35 4.08 1x1qA1 LEU 357 HB2 -0.01 0.12 0.16 -0.04 1.64 1.88 1x1qA1 LEU 357 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 1x1qA1 LEU 357 HG -0.08 0.09 0.11 -0.04 1.64 1.72 1x1qA1 LEU 357 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.82 1x1qA1 LEU 357 HD23 -0.17 -0.00 0.02 -0.04 0.89 0.70 1x1qA1 GLU 358 H 0.02 0.39 -0.29 -0.55 8.60 8.17 1x1qA1 GLU 358 HA 0.05 0.05 0.41 -0.75 4.29 4.04 1x1qA1 GLU 358 HB2 0.05 0.18 0.13 -0.04 2.09 2.41 1x1qA1 GLU 358 HB3 0.06 -0.00 0.04 -0.04 1.99 2.05 1x1qA1 GLU 358 HG2 0.04 -0.02 0.01 -0.04 2.34 2.32 1x1qA1 GLU 358 HG3 0.02 0.39 0.09 -0.04 2.34 2.81 1x1qA1 GLY 359 H 0.06 0.30 -0.38 -0.55 8.43 7.87 1x1qA1 GLY 359 HA2 0.09 0.07 0.41 -0.51 4.01 4.07 1x1qA1 GLY 359 HA3 0.10 0.11 0.30 -0.51 4.01 4.02 1x1qA1 PHE 360 H 0.20 0.46 -0.16 -0.55 8.34 8.29 1x1qA1 PHE 360 HA -0.00 -0.03 0.43 -0.75 4.62 4.27 1x1qA1 PHE 360 HB2 -0.00 -0.01 0.12 -0.04 3.15 3.21 1x1qA1 PHE 360 HB3 -0.01 0.16 0.25 -0.04 3.06 3.42 1x1qA1 PHE 360 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 1x1qA1 PHE 360 HE2 0.00 0.02 -0.07 -0.04 7.38 7.30 1x1qA1 PHE 360 HZ 0.00 -0.04 -0.15 -0.04 7.32 7.09 1x1qA1 LYS 361 H 0.19 0.62 -0.05 -0.55 8.42 8.63 1x1qA1 LYS 361 HA -0.07 -0.00 0.39 -0.75 4.32 3.88 1x1qA1 LYS 361 HB2 0.05 0.10 0.11 -0.04 1.87 2.08 1x1qA1 LYS 361 HB3 0.01 -0.02 0.02 -0.04 1.79 1.75 1x1qA1 LYS 361 HG2 0.12 -0.05 0.03 -0.04 1.46 1.52 1x1qA1 LYS 361 HG3 0.26 0.03 0.09 -0.04 1.46 1.79 1x1qA1 LYS 361 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 1x1qA1 LYS 361 HD3 0.07 0.01 -0.06 -0.04 1.68 1.66 1x1qA1 LYS 361 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1x1qA1 LYS 361 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 1x1qA1 LEU 362 H -0.03 0.36 -0.43 -0.55 8.37 7.71 1x1qA1 LEU 362 HA -0.18 0.03 0.38 -0.75 4.35 3.82 1x1qA1 LEU 362 HB2 -0.09 0.18 0.15 -0.04 1.64 1.84 1x1qA1 LEU 362 HB3 -0.10 0.04 0.16 -0.04 1.64 1.70 1x1qA1 LEU 362 HG -0.48 -0.06 -0.24 -0.04 1.64 0.82 1x1qA1 LEU 362 HD13 -0.69 -0.01 0.01 -0.04 0.93 0.20 1x1qA1 LEU 362 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.53 1x1qA1 LEU 363 H -0.13 0.55 -0.01 -0.55 8.37 8.23 1x1qA1 LEU 363 HA -0.19 -0.02 0.40 -0.75 4.35 3.79 1x1qA1 LEU 363 HB2 -0.08 0.02 0.14 -0.04 1.64 1.68 1x1qA1 LEU 363 HB3 -0.13 0.11 0.19 -0.04 1.64 1.77 1x1qA1 LEU 363 HG -0.08 0.11 -0.09 -0.04 1.64 1.54 1x1qA1 LEU 363 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 1x1qA1 LEU 363 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1x1qA1 ALA 364 H -0.22 0.38 -0.18 -0.55 8.40 7.83 1x1qA1 ALA 364 HA -0.16 -0.14 0.20 -0.75 4.34 3.48 1x1qA1 ALA 364 HB3 -0.25 0.02 0.00 -0.04 1.41 1.14 1x1qA1 ARG 365 H -0.15 0.49 -0.18 -0.55 8.46 8.08 1x1qA1 ARG 365 HA -0.09 0.03 0.46 -0.75 4.34 3.99 1x1qA1 ARG 365 HB2 -0.09 -0.03 0.11 -0.04 1.90 1.85 1x1qA1 ARG 365 HB3 -0.14 0.13 0.19 -0.04 1.80 1.94 1x1qA1 ARG 365 HG2 -0.10 0.02 -0.28 -0.04 1.67 1.27 1x1qA1 ARG 365 HG3 -0.07 -0.06 0.01 -0.04 1.67 1.52 1x1qA1 ARG 365 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1x1qA1 ARG 365 HD3 -0.12 0.03 -0.02 -0.04 3.22 3.06 1x1qA1 LEU 366 H -0.19 0.52 -0.05 -0.55 8.37 8.10 1x1qA1 LEU 366 HA -0.13 0.15 0.68 -0.75 4.35 4.30 1x1qA1 LEU 366 HB2 -0.28 0.02 0.03 -0.04 1.64 1.37 1x1qA1 LEU 366 HB3 -0.22 -0.13 -0.11 -0.04 1.64 1.14 1x1qA1 LEU 366 HG -0.38 0.09 0.02 -0.04 1.64 1.32 1x1qA1 LEU 366 HD13 -0.79 0.00 -0.12 -0.04 0.93 -0.01 1x1qA1 LEU 366 HD23 -0.16 0.00 -0.08 -0.04 0.89 0.61 1x1qA1 GLU 367 H -0.13 0.62 0.08 -0.55 8.60 8.63 1x1qA1 GLU 367 HA -0.03 0.17 0.95 -0.75 4.29 4.62 1x1qA1 GLU 367 HB2 -0.06 0.12 0.07 -0.04 2.09 2.18 1x1qA1 GLU 367 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1x1qA1 GLU 367 HG2 -0.13 -0.03 -0.15 -0.04 2.34 1.99 1x1qA1 GLU 367 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1x1qA1 GLY 368 H -0.09 0.31 -0.08 -0.55 8.43 8.03 1x1qA1 GLY 368 HA2 -0.08 0.15 0.35 -0.51 4.01 3.92 1x1qA1 GLY 368 HA3 -0.07 0.05 0.46 -0.51 4.01 3.94 1x1qA1 ILE 369 H -0.11 0.24 -0.19 -0.55 8.25 7.64 1x1qA1 ILE 369 HA -0.09 0.18 0.78 -0.75 4.18 4.30 1x1qA1 ILE 369 HB -0.06 -0.05 -0.10 -0.04 1.89 1.64 1x1qA1 ILE 369 HG12 -0.13 0.06 -0.12 -0.04 1.49 1.26 1x1qA1 ILE 369 HG13 -0.10 0.17 -0.66 -0.04 1.21 0.58 1x1qA1 ILE 369 HG23 -0.05 -0.03 -0.30 -0.04 0.93 0.51 1x1qA1 ILE 369 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.57 1x1qA1 ILE 370 H -0.10 0.20 0.01 -0.55 8.25 7.82 1x1qA1 ILE 370 HA -0.33 0.23 0.72 -0.75 4.18 4.05 1x1qA1 ILE 370 HB -0.08 -0.11 0.13 -0.04 1.89 1.78 1x1qA1 ILE 370 HG12 -0.22 0.06 -0.10 -0.04 1.49 1.19 1x1qA1 ILE 370 HG13 -0.12 -0.01 -0.12 -0.04 1.21 0.92 1x1qA1 ILE 370 HG23 -0.28 0.01 -0.14 -0.04 0.93 0.48 1x1qA1 ILE 370 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.74 1x1qA1 PRO 371 HA 0.02 0.11 0.65 -0.51 4.44 4.71 1x1qA1 PRO 371 HB2 0.07 -0.06 -0.04 -0.04 2.28 2.21 1x1qA1 PRO 371 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 1x1qA1 PRO 371 HG2 0.09 -0.04 -0.03 -0.04 2.03 2.02 1x1qA1 PRO 371 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1x1qA1 PRO 371 HD2 -0.52 0.12 0.28 -0.04 3.68 3.52 1x1qA1 PRO 371 HD3 -0.19 0.50 0.24 -0.04 3.65 4.16 1x1qA1 ALA 372 H 0.08 0.30 0.03 -0.55 8.40 8.26 1x1qA1 ALA 372 HA 0.14 0.08 0.34 -0.75 4.34 4.14 1x1qA1 ALA 372 HB3 0.07 -0.00 -0.08 -0.04 1.41 1.35 1x1qA1 LEU 373 H 0.09 0.17 0.15 -0.55 8.37 8.25 1x1qA1 LEU 373 HA 0.15 0.16 0.33 -0.75 4.35 4.23 1x1qA1 LEU 373 HB2 0.04 -0.05 0.13 -0.04 1.64 1.72 1x1qA1 LEU 373 HB3 0.10 0.05 -0.03 -0.04 1.64 1.72 1x1qA1 LEU 373 HG -0.18 0.00 0.07 -0.04 1.64 1.49 1x1qA1 LEU 373 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.81 1x1qA1 LEU 373 HD23 -0.24 0.02 -0.03 -0.04 0.89 0.60 1x1qA1 GLU 374 H 0.07 0.04 -0.27 -0.55 8.60 7.90 1x1qA1 GLU 374 HA -0.03 0.14 0.37 -0.75 4.29 4.02 1x1qA1 GLU 374 HB2 0.01 -0.11 0.08 -0.04 2.09 2.03 1x1qA1 GLU 374 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.90 1x1qA1 GLU 374 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1x1qA1 GLU 374 HG3 -0.06 0.11 0.01 -0.04 2.34 2.37 1x1qA1 SER 375 H 0.07 0.07 -0.15 -0.55 8.46 7.91 1x1qA1 SER 375 HA 0.07 0.02 0.49 -0.75 4.49 4.31 1x1qA1 SER 375 HB2 0.08 0.13 0.10 -0.04 3.95 4.22 1x1qA1 SER 375 HB3 0.07 0.13 0.12 -0.04 3.93 4.20 1x1qA1 ALA 376 H 0.18 0.44 -0.34 -0.55 8.40 8.12 1x1qA1 ALA 376 HA 0.13 0.05 0.26 -0.75 4.34 4.04 1x1qA1 ALA 376 HB3 0.21 0.09 0.02 -0.04 1.41 1.69 1x1qA1 HIS 377 H 0.30 0.46 -0.48 -0.55 8.41 8.14 1x1qA1 HIS 377 HA 0.08 -0.00 0.40 -0.75 4.63 4.35 1x1qA1 HIS 377 HB2 0.04 0.33 0.19 -0.04 3.26 3.78 1x1qA1 HIS 377 HB3 0.04 -0.03 -0.13 -0.04 3.20 3.03 1x1qA1 HIS 377 HD2 0.03 0.02 -0.11 -0.04 6.97 6.86 1x1qA1 HIS 377 HE1 0.00 -0.04 -0.08 -0.04 7.75 7.59 1x1qA1 ALA 378 H 0.16 0.28 -0.13 -0.55 8.40 8.17 1x1qA1 ALA 378 HA 0.15 0.03 0.32 -0.75 4.34 4.10 1x1qA1 ALA 378 HB3 0.11 0.01 0.02 -0.04 1.41 1.51 1x1qA1 ILE 379 H 0.15 0.40 -0.25 -0.55 8.25 8.00 1x1qA1 ILE 379 HA 0.28 0.05 0.35 -0.75 4.18 4.11 1x1qA1 ILE 379 HB 0.14 0.10 0.12 -0.04 1.89 2.21 1x1qA1 ILE 379 HG12 0.13 0.07 -0.07 -0.04 1.49 1.58 1x1qA1 ILE 379 HG13 0.08 0.00 -0.07 -0.04 1.21 1.18 1x1qA1 ILE 379 HG23 0.22 0.03 -0.08 -0.04 0.93 1.05 1x1qA1 ILE 379 HD13 0.15 -0.00 -0.08 -0.04 0.88 0.90 1x1qA1 ALA 380 H 0.13 0.45 -0.24 -0.55 8.40 8.20 1x1qA1 ALA 380 HA 0.13 0.06 0.34 -0.75 4.34 4.11 1x1qA1 ALA 380 HB3 0.06 0.03 -0.06 -0.04 1.41 1.39 1x1qA1 TYR 381 H 0.20 0.42 -0.26 -0.55 8.29 8.09 1x1qA1 TYR 381 HA -0.03 0.06 0.38 -0.75 4.56 4.21 1x1qA1 TYR 381 HB2 0.02 -0.02 -0.04 -0.04 3.06 2.98 1x1qA1 TYR 381 HB3 0.01 0.07 -0.01 -0.04 2.98 3.01 1x1qA1 TYR 381 HD2 -0.03 0.04 -0.16 -0.04 7.15 6.96 1x1qA1 TYR 381 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.70 1x1qA1 ALA 382 H 0.05 0.51 -0.24 -0.55 8.40 8.17 1x1qA1 ALA 382 HA -0.28 0.00 0.34 -0.75 4.34 3.65 1x1qA1 ALA 382 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 1x1qA1 ALA 383 H -0.24 0.35 -0.58 -0.55 8.40 7.39 1x1qA1 ALA 383 HA -1.46 0.04 0.40 -0.75 4.34 2.56 1x1qA1 ALA 383 HB3 0.14 0.05 0.08 -0.04 1.41 1.65 1x1qA1 LYS 384 H -0.43 0.41 -0.36 -0.55 8.42 7.48 1x1qA1 LYS 384 HA -0.25 0.12 0.63 -0.75 4.32 4.07 1x1qA1 LYS 384 HB2 -0.60 0.14 0.12 -0.04 1.87 1.49 1x1qA1 LYS 384 HB3 -0.27 -0.05 0.12 -0.04 1.79 1.55 1x1qA1 LYS 384 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.29 1x1qA1 LYS 384 HG3 -0.15 0.05 -0.01 -0.04 1.46 1.31 1x1qA1 LYS 384 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1x1qA1 LYS 384 HD3 -0.09 0.01 0.04 -0.04 1.68 1.60 1x1qA1 LYS 384 HE2 0.05 -0.05 0.06 -0.04 2.99 3.01 1x1qA1 LYS 384 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1x1qA1 VAL 385 H -0.51 0.19 -0.26 -0.55 8.24 7.10 1x1qA1 VAL 385 HA -0.24 0.21 1.00 -0.75 4.13 4.35 1x1qA1 VAL 385 HB -0.17 -0.00 -0.02 -0.04 2.12 1.89 1x1qA1 VAL 385 HG13 -0.40 -0.01 -0.27 -0.04 0.97 0.26 1x1qA1 VAL 385 HG23 -0.28 0.02 -0.13 -0.04 0.95 0.52 1x1qA1 VAL 386 H -0.51 0.55 0.17 -0.55 8.24 7.91 1x1qA1 VAL 386 HA -0.17 0.05 0.42 -0.75 4.13 3.69 1x1qA1 VAL 386 HB -0.79 0.13 0.07 -0.04 2.12 1.48 1x1qA1 VAL 386 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.82 1x1qA1 VAL 386 HG23 -0.23 -0.04 0.00 -0.04 0.95 0.64 1x1qA1 PRO 387 HA -0.02 0.13 0.25 -0.51 4.44 4.30 1x1qA1 PRO 387 HB2 -0.12 -0.05 -0.09 -0.04 2.28 1.98 1x1qA1 PRO 387 HB3 -0.04 0.16 0.06 -0.04 2.02 2.17 1x1qA1 PRO 387 HG2 -0.29 0.16 0.09 -0.04 2.03 1.95 1x1qA1 PRO 387 HG3 -0.28 -0.03 0.07 -0.04 2.03 1.76 1x1qA1 PRO 387 HD2 -0.37 0.03 -0.32 -0.04 3.68 2.98 1x1qA1 PRO 387 HD3 -0.78 0.09 0.12 -0.04 3.65 3.03 1x1qA1 GLU 388 H -0.13 0.13 -0.57 -0.55 8.60 7.49 1x1qA1 GLU 388 HA -0.06 0.08 0.32 -0.75 4.29 3.88 1x1qA1 GLU 388 HB2 -0.09 0.15 0.04 -0.04 2.09 2.14 1x1qA1 GLU 388 HB3 -0.06 -0.05 0.06 -0.04 1.99 1.89 1x1qA1 GLU 388 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.14 1x1qA1 GLU 388 HG3 -0.11 0.00 -0.10 -0.04 2.34 2.09 1x1qA1 ASP 390 HA -0.01 0.03 0.15 -0.75 4.63 4.04 1x1qA1 ASP 390 HB2 -0.03 -0.06 0.05 -0.04 2.71 2.63 1x1qA1 ASP 390 HB3 -0.02 -0.12 0.05 -0.04 2.70 2.58 1x1qA1 LYS 391 H -0.00 0.09 0.04 -0.55 8.42 7.99 1x1qA1 LYS 391 HA 0.02 0.55 0.30 -0.75 4.32 4.44 1x1qA1 LYS 391 HB2 0.01 -0.11 0.01 -0.04 1.87 1.73 1x1qA1 LYS 391 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 1x1qA1 LYS 391 HG2 0.01 0.28 -0.04 -0.04 1.46 1.67 1x1qA1 LYS 391 HG3 0.00 -0.11 0.06 -0.04 1.46 1.38 1x1qA1 LYS 391 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1x1qA1 LYS 391 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1x1qA1 LYS 391 HE2 0.00 -0.05 0.01 -0.04 2.99 2.92 1x1qA1 LYS 391 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1x1qA1 ASP 392 H -0.01 -0.01 -0.36 -0.55 8.40 7.48 1x1qA1 ASP 392 HA -0.01 0.17 0.73 -0.75 4.63 4.77 1x1qA1 ASP 392 HB2 -0.02 0.01 0.07 -0.04 2.71 2.74 1x1qA1 ASP 392 HB3 -0.01 -0.05 0.00 -0.04 2.70 2.60 1x1qA1 GLN 393 H -0.03 0.30 -0.25 -0.55 8.47 7.94 1x1qA1 GLN 393 HA -0.09 0.07 0.54 -0.75 4.36 4.12 1x1qA1 GLN 393 HB2 -0.04 0.16 0.08 -0.04 2.15 2.31 1x1qA1 GLN 393 HB3 -0.07 -0.06 0.08 -0.04 2.02 1.93 1x1qA1 GLN 393 HG2 -0.05 -0.04 -0.01 -0.04 2.40 2.26 1x1qA1 GLN 393 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 1x1qA1 GLN 393 HE21 -0.04 -0.07 -0.08 -0.04 6.97 6.74 1x1qA1 GLN 393 HE22 -0.04 0.39 0.05 -0.04 7.69 8.05 1x1qA1 VAL 394 H -0.16 0.13 0.23 -0.55 8.24 7.88 1x1qA1 VAL 394 HA -0.09 0.32 1.03 -0.75 4.13 4.64 1x1qA1 VAL 394 HB -0.45 -0.05 0.12 -0.04 2.12 1.69 1x1qA1 VAL 394 HG13 -0.49 -0.01 -0.20 -0.04 0.97 0.23 1x1qA1 VAL 394 HG23 -0.98 0.04 -0.12 -0.04 0.95 -0.16 1x1qA1 VAL 395 H 0.09 0.71 0.32 -0.55 8.24 8.81 1x1qA1 VAL 395 HA -0.01 0.18 1.04 -0.75 4.13 4.59 1x1qA1 VAL 395 HB 0.09 0.04 -0.02 -0.04 2.12 2.19 1x1qA1 VAL 395 HG13 0.05 -0.03 -0.26 -0.04 0.97 0.70 1x1qA1 VAL 395 HG23 -0.02 -0.00 -0.25 -0.04 0.95 0.64 1x1qA1 VAL 396 H 0.03 0.63 0.37 -0.55 8.24 8.72 1x1qA1 VAL 396 HA 0.19 0.31 1.18 -0.75 4.13 5.06 1x1qA1 VAL 396 HB 0.03 0.01 0.18 -0.04 2.12 2.29 1x1qA1 VAL 396 HG13 0.13 -0.03 -0.20 -0.04 0.97 0.83 1x1qA1 VAL 396 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.86 1x1qA1 ILE 397 H 0.17 0.79 0.42 -0.55 8.25 9.08 1x1qA1 ILE 397 HA 0.12 0.29 1.03 -0.75 4.18 4.87 1x1qA1 ILE 397 HB 0.16 -0.00 0.04 -0.04 1.89 2.05 1x1qA1 ILE 397 HG12 0.15 0.02 -0.11 -0.04 1.49 1.51 1x1qA1 ILE 397 HG13 0.17 -0.00 -0.31 -0.04 1.21 1.03 1x1qA1 ILE 397 HG23 0.14 -0.02 -0.19 -0.04 0.93 0.81 1x1qA1 ILE 397 HD13 0.28 -0.01 -0.13 -0.04 0.88 0.99 1x1qA1 ASN 398 H 0.09 0.55 0.38 -0.55 8.53 9.01 1x1qA1 ASN 398 HA 0.08 0.14 0.93 -0.75 4.76 5.16 1x1qA1 ASN 398 HB2 0.07 0.12 0.06 -0.04 2.88 3.09 1x1qA1 ASN 398 HB3 0.01 -0.20 0.18 -0.04 2.79 2.73 1x1qA1 ASN 398 HD21 -0.02 0.07 -0.10 -0.04 7.03 6.94 1x1qA1 ASN 398 HD22 -0.07 -0.23 -0.21 -0.04 7.74 7.18 1x1qA1 LEU 399 H 0.06 0.61 0.27 -0.55 8.37 8.77 1x1qA1 LEU 399 HA 0.04 0.03 0.82 -0.75 4.35 4.48 1x1qA1 LEU 399 HB2 0.06 0.19 0.12 -0.04 1.64 1.97 1x1qA1 LEU 399 HB3 0.04 -0.10 0.17 -0.04 1.64 1.71 1x1qA1 LEU 399 HG 0.04 -0.06 0.01 -0.04 1.64 1.58 1x1qA1 LEU 399 HD13 0.07 0.03 -0.17 -0.04 0.93 0.81 1x1qA1 LEU 399 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 1x1qA1 SER 400 H -0.05 0.17 0.06 -0.55 8.46 8.10 1x1qA1 SER 400 HA -0.18 0.11 0.36 -0.75 4.49 4.04 1x1qA1 SER 400 HB2 -0.76 -0.06 0.09 -0.04 3.95 3.18 1x1qA1 SER 400 HB3 -0.32 0.02 0.12 -0.04 3.93 3.71 1x1qA1 GLY 401 H 0.01 0.08 -0.07 -0.55 8.43 7.91 1x1qA1 GLY 401 HA2 0.07 0.41 0.49 -0.51 4.01 4.47 1x1qA1 GLY 401 HA3 0.08 -0.04 0.45 -0.51 4.01 3.99 1x1qA1 ARG 402 H 0.04 0.45 0.33 -0.55 8.46 8.72 1x1qA1 ARG 402 HA 0.02 0.18 0.91 -0.75 4.34 4.69 1x1qA1 ARG 402 HB2 0.01 -0.07 0.19 -0.04 1.90 1.98 1x1qA1 ARG 402 HB3 0.00 0.18 0.17 -0.04 1.80 2.11 1x1qA1 ARG 402 HG2 0.02 0.12 0.28 -0.04 1.67 2.05 1x1qA1 ARG 402 HG3 0.02 -0.20 0.03 -0.04 1.67 1.48 1x1qA1 ARG 402 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.20 1x1qA1 ARG 402 HD3 -0.00 0.26 0.12 -0.04 3.22 3.56 1x1qA1 GLY 403 H 0.03 0.78 0.19 -0.55 8.43 8.88 1x1qA1 GLY 403 HA2 0.13 -0.06 0.43 -0.51 4.01 3.99 1x1qA1 GLY 403 HA3 0.18 0.30 -0.21 -0.51 4.01 3.77 1x1qA1 ASP 404 H 0.04 0.19 -0.20 -0.55 8.40 7.88 1x1qA1 ASP 404 HA 0.05 0.08 0.33 -0.75 4.63 4.34 1x1qA1 ASP 404 HB2 0.02 0.02 0.00 -0.04 2.71 2.71 1x1qA1 ASP 404 HB3 0.02 0.06 0.05 -0.04 2.70 2.79 1x1qA1 LYS 405 H 0.05 0.10 -0.55 -0.55 8.42 7.46 1x1qA1 LYS 405 HA 0.03 0.15 0.51 -0.75 4.32 4.25 1x1qA1 LYS 405 HB2 0.03 -0.00 0.04 -0.04 1.87 1.89 1x1qA1 LYS 405 HB3 0.03 0.06 0.05 -0.04 1.79 1.88 1x1qA1 LYS 405 HG2 0.05 0.18 0.08 -0.04 1.46 1.73 1x1qA1 LYS 405 HG3 0.05 -0.05 -0.03 -0.04 1.46 1.40 1x1qA1 LYS 405 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1x1qA1 LYS 405 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 1x1qA1 LYS 405 HE2 0.06 0.14 0.04 -0.04 2.99 3.18 1x1qA1 LYS 405 HE3 0.05 -0.12 0.04 -0.04 2.99 2.92 1x1qA1 ASP 406 H 0.08 0.31 -0.08 -0.55 8.40 8.15 1x1qA1 ASP 406 HA 0.01 0.13 0.72 -0.75 4.63 4.73 1x1qA1 ASP 406 HB2 0.10 0.12 0.14 -0.04 2.71 3.04 1x1qA1 ASP 406 HB3 -0.09 0.03 0.15 -0.04 2.70 2.75 1x1qA1 VAL 407 H 0.09 0.30 -0.31 -0.55 8.24 7.76 1x1qA1 VAL 407 HA 0.19 0.04 0.32 -0.75 4.13 3.92 1x1qA1 VAL 407 HB 0.06 0.07 0.08 -0.04 2.12 2.28 1x1qA1 VAL 407 HG13 0.07 0.01 -0.15 -0.04 0.97 0.87 1x1qA1 VAL 407 HG23 0.12 0.02 -0.07 -0.04 0.95 0.98 1x1qA1 THR 408 H 0.03 0.16 -0.16 -0.55 8.28 7.76 1x1qA1 THR 408 HA 0.01 0.11 0.40 -0.75 4.39 4.16 1x1qA1 THR 408 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 1x1qA1 THR 408 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1x1qA1 GLU 409 H -0.01 0.03 -0.28 -0.55 8.60 7.79 1x1qA1 GLU 409 HA -0.02 0.06 0.44 -0.75 4.29 4.02 1x1qA1 GLU 409 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1x1qA1 GLU 409 HB3 -0.05 0.02 0.12 -0.04 1.99 2.03 1x1qA1 GLU 409 HG2 -0.06 0.03 -0.22 -0.04 2.34 2.05 1x1qA1 GLU 409 HG3 -0.02 0.02 0.06 -0.04 2.34 2.35 1x1qA1 VAL 410 H -0.08 0.43 -0.29 -0.55 8.24 7.75 1x1qA1 VAL 410 HA -0.14 -0.00 0.33 -0.75 4.13 3.56 1x1qA1 VAL 410 HB -0.13 0.14 0.13 -0.04 2.12 2.23 1x1qA1 VAL 410 HG13 -0.17 -0.03 0.04 -0.04 0.97 0.77 1x1qA1 VAL 410 HG23 -0.79 0.02 0.00 -0.04 0.95 0.14 1x1qA1 ARG 412 HA -0.00 -0.08 0.34 -0.75 4.34 3.83 1x1qA1 ARG 412 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 1x1qA1 ARG 412 HB3 -0.02 0.15 0.03 -0.04 1.80 1.92 1x1qA1 ARG 412 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.44 1x1qA1 ARG 412 HG3 -0.00 -0.04 0.08 -0.04 1.67 1.66 1x1qA1 ARG 412 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1x1qA1 ARG 412 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1x1qA1 LEU 413 H -0.02 0.40 -0.45 -0.55 8.37 7.75 1x1qA1 LEU 413 HA -0.01 0.03 0.61 -0.75 4.35 4.23 1x1qA1 LEU 413 HB2 -0.02 0.05 0.22 -0.04 1.64 1.85 1x1qA1 LEU 413 HB3 -0.01 -0.09 0.17 -0.04 1.64 1.66 1x1qA1 LEU 413 HG -0.03 0.24 -0.02 -0.04 1.64 1.79 1x1qA1 LEU 413 HD13 -0.03 -0.05 0.02 -0.04 0.93 0.83 1x1qA1 LEU 413 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.68 1x1qA1 LEU 414 H -0.00 0.34 -1.03 -0.55 8.37 7.13 1x1qA1 LEU 414 HA 0.01 -0.04 0.18 -0.75 4.35 3.75 1x1qA1 LEU 414 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1x1qA1 LEU 414 HB3 0.00 -0.00 0.05 -0.04 1.64 1.64 1x1qA1 LEU 414 HG 0.00 0.00 -0.31 -0.04 1.64 1.29 1x1qA1 LEU 414 HD13 0.01 -0.08 -0.00 -0.04 0.93 0.81 1x1qA1 LEU 414 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 1x1qA1 GLY 415 H 0.01 0.10 -0.01 -0.55 8.43 7.98 1x1qA1 GLY 415 HA2 0.01 0.05 0.42 -0.51 4.01 3.98 1x1qA1 GLY 415 HA3 0.01 0.04 0.43 -0.51 4.01 3.98 1x1qA1 GLY 416 H 0.01 0.24 0.04 -0.55 8.43 8.18 1x1qA1 GLY 416 HA2 0.01 0.23 0.65 -0.51 4.01 4.40 1x1qA1 GLY 416 HA3 0.01 0.05 0.15 -0.51 4.01 3.71