============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 3 1.000 34.909 20.947 86.828 -99.200 -91.000 HIS 4 0.900 31.554 14.354 88.655 -99.200 -91.000 TRP 8 1.040 38.762 24.614 83.793 -99.200 -91.000 TRP6 8 1.020 39.824 22.746 82.798 -99.200 -91.000 TYR 17 0.840 40.498 44.279 95.534 -99.200 -91.000 HIS 32 0.900 27.801 56.537 96.431 -99.200 -91.000 TYR 42 0.840 28.610 43.017 81.174 -99.200 -91.000 HIS 44 0.900 33.484 37.848 83.093 -99.200 -91.000 PHE 65 1.000 15.968 39.430 83.698 -99.200 -91.000 PHE 105 1.000 10.706 53.090 80.889 -99.200 -91.000 TRP 109 1.040 5.990 50.743 85.719 -99.200 -91.000 TRP6 109 1.020 6.589 50.998 87.997 -99.200 -91.000 TYR 117 0.840 4.337 49.556 98.160 -99.200 -91.000 PHE 121 1.000 9.034 46.258 103.565 -99.200 -91.000 HIS 124 0.900 14.818 54.111 98.431 -99.200 -91.000 PHE 125 1.000 9.415 54.064 91.896 -99.200 -91.000 HIS 126 0.900 18.521 55.251 90.934 -99.200 -91.000 HIS 154 0.900 2.586 55.823 97.003 -99.200 -91.000 HIS 156 0.900 4.766 53.713 102.334 -99.200 -91.000 PHE 157 1.000 5.023 55.052 94.223 -99.200 -91.000 TYR 163 0.840 19.496 55.219 84.679 -99.200 -91.000 HIS 165 0.900 24.140 53.153 78.461 -99.200 -91.000 PHE 166 1.000 26.942 59.685 78.190 -99.200 -91.000 TYR 176 0.840 23.928 60.539 69.058 -99.200 -91.000 PHE 177 1.000 30.565 61.457 76.113 -99.200 -91.000 TYR 179 0.840 21.640 65.257 70.927 -99.200 -91.000 TYR 181 0.840 28.237 66.026 80.223 -99.200 -91.000 PHE 184 1.000 21.747 63.205 82.555 -99.200 -91.000 HIS 186 0.900 17.136 72.103 77.506 -99.200 -91.000 TRP 190 1.040 13.013 69.774 80.852 -99.200 -91.000 TRP6 190 1.020 12.744 67.966 79.346 -99.200 -91.000 HIS 199 0.900 22.695 56.627 87.747 -99.200 -91.000 PHE 209 1.000 35.284 61.968 77.554 -99.200 -91.000 PHE 214 1.000 26.325 65.007 85.675 -99.200 -91.000 PHE 219 1.000 34.854 49.977 85.825 -99.200 -91.000 TYR 224 0.840 32.121 41.959 83.992 -99.200 -91.000 TYR 238 0.840 42.268 51.476 85.180 -99.200 -91.000 PHE 244 1.000 34.850 33.485 80.490 -99.200 -91.000 HIS 247 0.900 41.750 27.548 80.694 -99.200 -91.000 HIS 252 0.900 39.608 8.701 70.393 -99.200 -91.000 TYR 264 0.840 26.803 16.021 62.837 -99.200 -91.000 TYR 268 0.840 39.974 18.626 57.955 -99.200 -91.000 TRP 275 1.040 49.573 12.039 65.021 -99.200 -91.000 TRP6 275 1.020 49.035 10.025 66.136 -99.200 -91.000 TYR 283 0.840 25.510 23.140 68.230 -99.200 -91.000 TRP 287 1.040 34.518 26.816 70.700 -99.200 -91.000 TRP6 287 1.020 35.643 28.724 71.538 -99.200 -91.000 HIS 293 0.900 36.906 26.947 58.404 -99.200 -91.000 PHE 294 1.000 39.443 31.689 67.501 -99.200 -91.000 HIS 295 0.900 44.418 28.568 63.567 -99.200 -91.000 HIS 347 0.900 36.643 32.330 63.473 -99.200 -91.000 TYR 353 0.840 30.216 45.649 75.778 -99.200 -91.000 TYR 361 0.840 22.620 24.919 80.847 -99.200 -91.000 PHE 367 1.000 33.458 32.235 90.279 -99.200 -91.000 PHE 368 1.000 42.025 29.941 89.732 -99.200 -91.000 HIS 370 0.900 42.686 37.377 98.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bd0B1 ASN 2 HA 0.03 -0.11 0.28 -0.75 4.76 4.21 1bd0B1 ASN 2 HB2 0.04 -0.06 0.18 -0.04 2.88 3.00 1bd0B1 ASN 2 HB3 0.07 0.32 0.23 -0.04 2.79 3.37 1bd0B1 ASN 2 HD21 0.07 0.27 0.08 -0.04 7.03 7.41 1bd0B1 ASN 2 HD22 0.06 -0.00 0.13 -0.04 7.74 7.89 1bd0B1 ASP 3 H 0.01 0.05 0.11 -0.55 8.40 8.03 1bd0B1 ASP 3 HA -0.00 0.24 0.98 -0.75 4.63 5.09 1bd0B1 ASP 3 HB2 -0.38 -0.00 0.15 -0.04 2.71 2.43 1bd0B1 ASP 3 HB3 -0.18 0.03 0.05 -0.04 2.70 2.56 1bd0B1 PHE 4 H -0.66 0.29 0.23 -0.55 8.34 7.64 1bd0B1 PHE 4 HA -0.18 0.13 0.72 -0.75 4.62 4.54 1bd0B1 PHE 4 HB2 -0.04 -0.04 0.17 -0.04 3.15 3.20 1bd0B1 PHE 4 HB3 -0.05 0.10 -0.06 -0.04 3.06 3.00 1bd0B1 PHE 4 HD2 -0.06 0.05 -0.09 -0.04 7.28 7.14 1bd0B1 PHE 4 HE2 -0.13 -0.01 -0.05 -0.04 7.38 7.16 1bd0B1 PHE 4 HZ -0.56 -0.03 -0.08 -0.04 7.32 6.61 1bd0B1 HIS 5 H 0.14 0.15 0.14 -0.55 8.41 8.29 1bd0B1 HIS 5 HA -0.05 0.26 1.01 -0.75 4.63 5.10 1bd0B1 HIS 5 HB2 0.03 -0.01 0.11 -0.04 3.26 3.36 1bd0B1 HIS 5 HB3 -0.00 0.00 0.20 -0.04 3.20 3.36 1bd0B1 HIS 5 HD2 0.03 0.02 -0.09 -0.04 6.97 6.89 1bd0B1 HIS 5 HE1 -0.06 -0.00 -0.06 -0.04 7.75 7.58 1bd0B1 ARG 6 H 0.29 0.31 0.06 -0.55 8.46 8.58 1bd0B1 ARG 6 HA 0.12 0.13 0.75 -0.75 4.34 4.59 1bd0B1 ARG 6 HB2 0.10 0.01 0.02 -0.04 1.90 1.99 1bd0B1 ARG 6 HB3 0.14 0.04 0.13 -0.04 1.80 2.07 1bd0B1 ARG 6 HG2 0.10 -0.00 -0.13 -0.04 1.67 1.59 1bd0B1 ARG 6 HG3 0.07 -0.05 0.12 -0.04 1.67 1.77 1bd0B1 ARG 6 HD2 0.02 0.13 0.08 -0.04 3.22 3.40 1bd0B1 ARG 6 HD3 0.03 -0.08 0.03 -0.04 3.22 3.16 1bd0B1 ASP 7 H 0.14 0.15 0.08 -0.55 8.40 8.22 1bd0B1 ASP 7 HA 0.41 0.20 0.62 -0.75 4.63 5.10 1bd0B1 ASP 7 HB2 0.16 -0.01 0.17 -0.04 2.71 2.99 1bd0B1 ASP 7 HB3 0.33 0.00 0.13 -0.04 2.70 3.11 1bd0B1 THR 8 H 0.33 0.51 -0.20 -0.55 8.28 8.37 1bd0B1 THR 8 HA -0.09 0.24 0.97 -0.75 4.39 4.75 1bd0B1 THR 8 HB -0.00 -0.04 0.07 -0.04 4.32 4.31 1bd0B1 THR 8 HG23 -0.18 -0.00 -0.06 -0.04 1.22 0.94 1bd0B1 TRP 9 H -0.53 0.59 0.34 -0.55 7.97 7.82 1bd0B1 TRP 9 HA -0.29 0.17 0.73 -0.75 4.62 4.47 1bd0B1 TRP 9 HB2 -0.40 0.06 0.03 -0.04 3.23 2.88 1bd0B1 TRP 9 HB3 -0.50 0.05 -0.29 -0.04 3.23 2.44 1bd0B1 TRP 9 HD1 -0.04 0.14 -0.41 -0.04 7.22 6.86 1bd0B1 TRP 9 HE1 -0.11 -0.04 -0.16 -0.04 10.20 9.85 1bd0B1 TRP 9 HE3 0.08 -0.09 -0.56 -0.04 7.59 6.98 1bd0B1 TRP 9 HZ2 -0.15 -0.03 -0.09 -0.04 7.44 7.13 1bd0B1 TRP 9 HZ3 0.05 0.03 -0.32 -0.04 7.13 6.86 1bd0B1 TRP 9 HH2 -0.00 0.01 -0.12 -0.04 7.19 7.04 1bd0B1 ALA 10 H -0.09 0.82 0.39 -0.55 8.40 8.97 1bd0B1 ALA 10 HA -0.43 0.12 1.17 -0.75 4.34 4.45 1bd0B1 ALA 10 HB3 -0.50 0.01 0.16 -0.04 1.41 1.03 1bd0B1 GLU 11 H -0.37 0.66 0.43 -0.55 8.60 8.78 1bd0B1 GLU 11 HA 0.03 0.22 1.15 -0.75 4.29 4.93 1bd0B1 GLU 11 HB2 0.16 -0.06 0.10 -0.04 2.09 2.25 1bd0B1 GLU 11 HB3 0.21 -0.02 -0.01 -0.04 1.99 2.13 1bd0B1 GLU 11 HG2 0.53 0.04 -0.01 -0.04 2.34 2.86 1bd0B1 GLU 11 HG3 0.59 -0.01 -0.37 -0.04 2.34 2.51 1bd0B1 VAL 12 H -0.07 0.71 0.38 -0.55 8.24 8.72 1bd0B1 VAL 12 HA 0.06 0.44 1.20 -0.75 4.13 5.08 1bd0B1 VAL 12 HB -0.24 -0.08 0.14 -0.04 2.12 1.91 1bd0B1 VAL 12 HG13 0.38 -0.01 -0.14 -0.04 0.97 1.16 1bd0B1 VAL 12 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.76 1bd0B1 ASP 13 H 0.16 0.73 0.34 -0.55 8.40 9.07 1bd0B1 ASP 13 HA 0.22 0.08 0.89 -0.75 4.63 5.06 1bd0B1 ASP 13 HB2 0.05 0.12 0.13 -0.04 2.71 2.97 1bd0B1 ASP 13 HB3 0.10 0.04 0.32 -0.04 2.70 3.12 1bd0B1 LEU 14 H 0.21 0.61 0.42 -0.55 8.37 9.07 1bd0B1 LEU 14 HA 0.16 0.06 0.48 -0.75 4.35 4.29 1bd0B1 LEU 14 HB2 0.09 0.13 0.21 -0.04 1.64 2.03 1bd0B1 LEU 14 HB3 0.08 -0.02 0.14 -0.04 1.64 1.81 1bd0B1 LEU 14 HG 0.34 0.03 0.08 -0.04 1.64 2.05 1bd0B1 LEU 14 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1bd0B1 LEU 14 HD23 0.22 0.01 -0.13 -0.04 0.89 0.94 1bd0B1 ASP 15 H 0.09 0.11 -0.25 -0.55 8.40 7.80 1bd0B1 ASP 15 HA 0.01 0.13 0.55 -0.75 4.63 4.57 1bd0B1 ASP 15 HB2 0.04 0.02 0.05 -0.04 2.71 2.77 1bd0B1 ASP 15 HB3 0.02 0.11 0.02 -0.04 2.70 2.80 1bd0B1 ALA 16 H 0.09 0.21 -0.20 -0.55 8.40 7.96 1bd0B1 ALA 16 HA 0.08 0.04 0.43 -0.75 4.34 4.14 1bd0B1 ALA 16 HB3 0.09 0.10 -0.03 -0.04 1.41 1.53 1bd0B1 ILE 17 H 0.10 0.27 -0.06 -0.55 8.25 8.01 1bd0B1 ILE 17 HA -0.01 0.31 0.45 -0.75 4.18 4.17 1bd0B1 ILE 17 HB 0.09 0.03 0.18 -0.04 1.89 2.15 1bd0B1 ILE 17 HG12 0.12 0.07 0.06 -0.04 1.49 1.69 1bd0B1 ILE 17 HG13 0.14 -0.04 -0.04 -0.04 1.21 1.22 1bd0B1 ILE 17 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.71 1bd0B1 ILE 17 HD13 -0.07 0.05 -0.03 -0.04 0.88 0.78 1bd0B1 TYR 18 H 0.18 0.55 -0.20 -0.55 8.29 8.27 1bd0B1 TYR 18 HA -0.00 0.03 0.32 -0.75 4.56 4.16 1bd0B1 TYR 18 HB2 -0.02 0.07 0.18 -0.04 3.06 3.26 1bd0B1 TYR 18 HB3 -0.00 0.04 0.20 -0.04 2.98 3.18 1bd0B1 TYR 18 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.97 1bd0B1 TYR 18 HE2 0.00 0.01 -0.16 -0.04 6.85 6.66 1bd0B1 ASP 19 H 0.19 0.59 -0.10 -0.55 8.40 8.54 1bd0B1 ASP 19 HA 0.11 0.01 0.44 -0.75 4.63 4.44 1bd0B1 ASP 19 HB2 0.10 0.05 0.18 -0.04 2.71 2.99 1bd0B1 ASP 19 HB3 0.06 -0.02 0.02 -0.04 2.70 2.72 1bd0B1 ASN 20 H 0.08 0.65 -0.13 -0.55 8.53 8.59 1bd0B1 ASN 20 HA 0.24 0.01 0.41 -0.75 4.76 4.67 1bd0B1 ASN 20 HB2 0.08 0.21 0.26 -0.04 2.88 3.39 1bd0B1 ASN 20 HB3 0.21 -0.05 0.05 -0.04 2.79 2.96 1bd0B1 ASN 20 HD21 0.06 0.21 -0.12 -0.04 7.03 7.14 1bd0B1 ASN 20 HD22 -0.00 0.37 -0.15 -0.04 7.74 7.92 1bd0B1 VAL 21 H 0.03 0.53 -0.11 -0.55 8.24 8.14 1bd0B1 VAL 21 HA 0.02 -0.03 0.43 -0.75 4.13 3.79 1bd0B1 VAL 21 HB -0.14 0.13 0.14 -0.04 2.12 2.21 1bd0B1 VAL 21 HG13 -0.13 0.04 -0.29 -0.04 0.97 0.55 1bd0B1 VAL 21 HG23 0.07 -0.01 0.00 -0.04 0.95 0.98 1bd0B1 GLU 22 H -0.22 0.70 0.09 -0.55 8.60 8.62 1bd0B1 GLU 22 HA -0.21 0.21 0.47 -0.75 4.29 4.01 1bd0B1 GLU 22 HB2 -0.43 0.07 0.20 -0.04 2.09 1.89 1bd0B1 GLU 22 HB3 -0.10 -0.03 0.13 -0.04 1.99 1.94 1bd0B1 GLU 22 HG2 -0.08 -0.06 -0.06 -0.04 2.34 2.10 1bd0B1 GLU 22 HG3 -0.12 0.12 0.12 -0.04 2.34 2.41 1bd0B1 ASN 23 H -0.18 0.55 -0.36 -0.55 8.53 7.99 1bd0B1 ASN 23 HA -0.31 0.00 0.40 -0.75 4.76 4.10 1bd0B1 ASN 23 HB2 -0.47 0.20 0.14 -0.04 2.88 2.71 1bd0B1 ASN 23 HB3 -1.88 -0.07 -0.06 -0.04 2.79 0.74 1bd0B1 ASN 23 HD21 -0.12 -0.09 -0.03 -0.04 7.03 6.75 1bd0B1 ASN 23 HD22 -0.23 0.04 -0.07 -0.04 7.74 7.44 1bd0B1 LEU 24 H -0.19 0.39 -0.40 -0.55 8.37 7.62 1bd0B1 LEU 24 HA -0.05 0.05 0.56 -0.75 4.35 4.15 1bd0B1 LEU 24 HB2 -0.39 -0.05 0.04 -0.04 1.64 1.20 1bd0B1 LEU 24 HB3 -0.45 0.18 0.15 -0.04 1.64 1.47 1bd0B1 LEU 24 HG -0.29 0.07 -0.33 -0.04 1.64 1.05 1bd0B1 LEU 24 HD13 -0.17 -0.02 -0.10 -0.04 0.93 0.59 1bd0B1 LEU 24 HD23 -1.32 -0.05 -0.14 -0.04 0.89 -0.66 1bd0B1 ARG 25 H -0.18 0.53 -0.04 -0.55 8.46 8.21 1bd0B1 ARG 25 HA -0.12 0.03 0.33 -0.75 4.34 3.82 1bd0B1 ARG 25 HB2 -0.14 -0.03 0.08 -0.04 1.90 1.77 1bd0B1 ARG 25 HB3 -0.14 0.13 0.20 -0.04 1.80 1.96 1bd0B1 ARG 25 HG2 -0.09 -0.02 0.02 -0.04 1.67 1.54 1bd0B1 ARG 25 HG3 -0.09 -0.00 -0.27 -0.04 1.67 1.27 1bd0B1 ARG 25 HD2 -0.10 0.08 0.08 -0.04 3.22 3.23 1bd0B1 ARG 25 HD3 -0.08 -0.07 0.02 -0.04 3.22 3.05 1bd0B1 ARG 26 H -0.13 0.27 -0.42 -0.55 8.46 7.63 1bd0B1 ARG 26 HA -0.07 0.05 0.48 -0.75 4.34 4.05 1bd0B1 ARG 26 HB2 -0.12 0.09 0.03 -0.04 1.90 1.86 1bd0B1 ARG 26 HB3 -0.07 -0.09 0.04 -0.04 1.80 1.63 1bd0B1 ARG 26 HG2 -0.07 -0.07 -0.00 -0.04 1.67 1.49 1bd0B1 ARG 26 HG3 -0.12 0.45 0.11 -0.04 1.67 2.08 1bd0B1 ARG 26 HD2 -0.12 -0.03 -0.10 -0.04 3.22 2.94 1bd0B1 ARG 26 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.04 1bd0B1 LEU 27 H -0.09 0.16 -0.36 -0.55 8.37 7.54 1bd0B1 LEU 27 HA -0.02 -0.03 0.45 -0.75 4.35 4.00 1bd0B1 LEU 27 HB2 0.01 0.06 0.18 -0.04 1.64 1.85 1bd0B1 LEU 27 HB3 -0.01 0.11 0.14 -0.04 1.64 1.83 1bd0B1 LEU 27 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 1bd0B1 LEU 27 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 1bd0B1 LEU 27 HD23 0.10 0.00 0.04 -0.04 0.89 0.98 1bd0B1 LEU 28 H -0.06 0.39 -0.22 -0.55 8.37 7.93 1bd0B1 LEU 28 HA -0.01 0.10 0.73 -0.75 4.35 4.41 1bd0B1 LEU 28 HB2 -0.05 0.08 -0.06 -0.04 1.64 1.56 1bd0B1 LEU 28 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 1bd0B1 LEU 28 HG -0.07 0.15 -0.07 -0.04 1.64 1.61 1bd0B1 LEU 28 HD13 -0.10 -0.04 -0.22 -0.04 0.93 0.53 1bd0B1 LEU 28 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1bd0B1 PRO 29 HA -0.02 0.11 0.54 -0.51 4.44 4.56 1bd0B1 PRO 29 HB2 -0.00 -0.16 0.06 -0.04 2.28 2.13 1bd0B1 PRO 29 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1bd0B1 PRO 29 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 1bd0B1 PRO 29 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1bd0B1 PRO 29 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1bd0B1 PRO 29 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 1bd0B1 ASP 30 H -0.03 0.09 0.17 -0.55 8.40 8.09 1bd0B1 ASP 30 HA -0.06 0.18 0.33 -0.75 4.63 4.33 1bd0B1 ASP 30 HB2 -0.03 -0.08 0.09 -0.04 2.71 2.64 1bd0B1 ASP 30 HB3 -0.04 0.01 0.06 -0.04 2.70 2.68 1bd0B1 ASP 31 H -0.02 -0.07 -0.46 -0.55 8.40 7.29 1bd0B1 ASP 31 HA -0.05 0.07 0.51 -0.75 4.63 4.42 1bd0B1 ASP 31 HB2 0.03 0.00 0.03 -0.04 2.71 2.73 1bd0B1 ASP 31 HB3 0.00 -0.08 0.04 -0.04 2.70 2.63 1bd0B1 THR 32 H -0.01 0.16 -0.15 -0.55 8.28 7.74 1bd0B1 THR 32 HA 0.09 0.16 0.51 -0.75 4.39 4.39 1bd0B1 THR 32 HB 0.00 0.09 0.05 -0.04 4.32 4.42 1bd0B1 THR 32 HG23 0.07 0.00 -0.32 -0.04 1.22 0.93 1bd0B1 HIS 33 H 0.23 0.49 0.40 -0.55 8.41 8.99 1bd0B1 HIS 33 HA -0.02 0.18 0.61 -0.75 4.63 4.63 1bd0B1 HIS 33 HB2 -0.02 -0.06 0.14 -0.04 3.26 3.28 1bd0B1 HIS 33 HB3 -0.04 -0.13 -0.03 -0.04 3.20 2.96 1bd0B1 HIS 33 HD2 0.01 0.21 0.19 -0.04 6.97 7.34 1bd0B1 HIS 33 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.65 1bd0B1 ILE 34 H 0.03 0.17 0.24 -0.55 8.25 8.15 1bd0B1 ILE 34 HA 0.00 0.17 0.93 -0.75 4.18 4.53 1bd0B1 ILE 34 HB -0.05 0.06 0.16 -0.04 1.89 2.02 1bd0B1 ILE 34 HG12 -0.13 -0.05 -0.16 -0.04 1.49 1.11 1bd0B1 ILE 34 HG13 -0.08 0.15 -0.28 -0.04 1.21 0.96 1bd0B1 ILE 34 HG23 -0.05 -0.04 -0.25 -0.04 0.93 0.55 1bd0B1 ILE 34 HD13 -0.17 0.03 -0.20 -0.04 0.88 0.49 1bd0B1 MET 35 H 0.03 1.01 0.29 -0.55 8.47 9.25 1bd0B1 MET 35 HA -0.02 0.16 0.74 -0.75 4.52 4.65 1bd0B1 MET 35 HB2 -0.09 0.01 -0.18 -0.04 2.15 1.85 1bd0B1 MET 35 HB3 -0.03 -0.06 0.03 -0.04 2.03 1.93 1bd0B1 MET 35 HG2 -0.05 -0.06 -0.61 -0.04 2.63 1.87 1bd0B1 MET 35 HG3 -0.09 0.02 -0.47 -0.04 2.56 1.98 1bd0B1 MET 35 HE3 -0.28 0.03 -0.22 -0.04 2.10 1.58 1bd0B1 ALA 36 H -0.00 0.60 0.15 -0.55 8.40 8.60 1bd0B1 ALA 36 HA 0.04 0.15 0.58 -0.75 4.34 4.36 1bd0B1 ALA 36 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1bd0B1 VAL 37 H -0.01 0.69 0.19 -0.55 8.24 8.56 1bd0B1 VAL 37 HA 0.03 0.04 0.62 -0.75 4.13 4.07 1bd0B1 VAL 37 HB 0.03 -0.07 0.04 -0.04 2.12 2.08 1bd0B1 VAL 37 HG13 0.20 -0.04 -0.16 -0.04 0.97 0.93 1bd0B1 VAL 37 HG23 0.08 0.03 -0.28 -0.04 0.95 0.74 1bd0B1 VAL 38 H 0.04 0.52 0.29 -0.55 8.24 8.53 1bd0B1 VAL 38 HA 0.13 0.24 0.93 -0.75 4.13 4.66 1bd0B1 VAL 38 HB 0.07 -0.13 0.16 -0.04 2.12 2.18 1bd0B1 VAL 38 HG13 0.02 0.03 -0.29 -0.04 0.97 0.70 1bd0B1 VAL 38 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1bd0B1 LYS 39 H 0.17 0.14 -0.12 -0.55 8.42 8.06 1bd0B1 LYS 39 HA 0.03 0.01 0.58 -0.75 4.32 4.18 1bd0B1 LYS 39 HB2 0.06 -0.11 0.14 -0.04 1.87 1.91 1bd0B1 LYS 39 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 1bd0B1 LYS 39 HG2 0.35 0.02 -0.12 -0.04 1.46 1.67 1bd0B1 LYS 39 HG3 0.11 0.05 -0.23 -0.04 1.46 1.35 1bd0B1 LYS 39 HD2 0.07 -0.03 -0.14 -0.04 1.69 1.54 1bd0B1 LYS 39 HD3 0.10 0.05 -0.21 -0.04 1.68 1.58 1bd0B1 LYS 39 HE2 0.05 0.04 -0.10 -0.04 2.99 2.94 1bd0B1 LYS 39 HE3 0.23 -0.00 -0.11 -0.04 2.99 3.06 1bd0B1 ALA 40 H 0.03 0.06 0.19 -0.55 8.40 8.14 1bd0B1 ALA 40 HA 0.07 0.08 0.32 -0.75 4.34 4.06 1bd0B1 ALA 40 HB3 0.03 0.08 0.02 -0.04 1.41 1.49 1bd0B1 ASN 41 H 0.05 0.04 -0.05 -0.55 8.53 8.02 1bd0B1 ASN 41 HA 0.08 -0.00 0.29 -0.75 4.76 4.37 1bd0B1 ASN 41 HB2 0.08 0.00 -0.09 -0.04 2.88 2.84 1bd0B1 ASN 41 HB3 0.10 0.23 0.10 -0.04 2.79 3.18 1bd0B1 ASN 41 HD21 0.15 0.06 -0.04 -0.04 7.03 7.16 1bd0B1 ASN 41 HD22 0.12 0.19 -0.04 -0.04 7.74 7.97 1bd0B1 ALA 42 H 0.13 0.43 -0.47 -0.55 8.40 7.94 1bd0B1 ALA 42 HA 0.20 0.02 0.12 -0.75 4.34 3.92 1bd0B1 ALA 42 HB3 0.26 -0.00 -0.25 -0.04 1.41 1.38 1bd0B1 TYR 43 H 0.35 0.46 -0.23 -0.55 8.29 8.31 1bd0B1 TYR 43 HA -0.08 -0.02 0.22 -0.75 4.56 3.92 1bd0B1 TYR 43 HB2 -1.10 0.14 -0.20 -0.04 3.06 1.86 1bd0B1 TYR 43 HB3 -0.33 0.01 0.15 -0.04 2.98 2.77 1bd0B1 TYR 43 HD2 -0.14 0.11 -0.06 -0.04 7.15 7.02 1bd0B1 TYR 43 HE2 0.10 -0.14 -0.08 -0.04 6.85 6.68 1bd0B1 GLY 44 H 0.11 0.38 -0.41 -0.55 8.43 7.96 1bd0B1 GLY 44 HA2 0.07 -0.02 0.26 -0.51 4.01 3.81 1bd0B1 GLY 44 HA3 -0.04 0.26 0.26 -0.51 4.01 3.98 1bd0B1 HIS 45 H 0.28 0.45 -0.41 -0.55 8.41 8.18 1bd0B1 HIS 45 HA 0.29 0.17 0.77 -0.75 4.63 5.11 1bd0B1 HIS 45 HB2 0.26 0.16 0.05 -0.04 3.26 3.69 1bd0B1 HIS 45 HB3 0.32 -0.13 0.02 -0.04 3.20 3.38 1bd0B1 HIS 45 HD2 0.34 -0.06 -0.09 -0.04 6.97 7.11 1bd0B1 HIS 45 HE1 -0.22 -0.07 0.00 -0.04 7.75 7.42 1bd0B1 GLY 46 H 0.25 0.59 -0.10 -0.55 8.43 8.61 1bd0B1 GLY 46 HA2 0.23 -0.04 0.28 -0.51 4.01 3.98 1bd0B1 GLY 46 HA3 0.42 0.19 0.78 -0.51 4.01 4.89 1bd0B1 ASP 47 H 0.11 0.14 0.02 -0.55 8.40 8.12 1bd0B1 ASP 47 HA 0.09 0.13 0.29 -0.75 4.63 4.39 1bd0B1 ASP 47 HB2 0.03 0.09 -0.00 -0.04 2.71 2.78 1bd0B1 ASP 47 HB3 0.06 -0.13 0.09 -0.04 2.70 2.67 1bd0B1 VAL 48 H 0.01 0.12 -0.03 -0.55 8.24 7.79 1bd0B1 VAL 48 HA -0.02 0.12 0.36 -0.75 4.13 3.84 1bd0B1 VAL 48 HB -0.08 0.08 -0.08 -0.04 2.12 1.99 1bd0B1 VAL 48 HG13 -0.03 0.04 0.03 -0.04 0.97 0.98 1bd0B1 VAL 48 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 1bd0B1 GLN 49 H -0.16 0.08 -0.17 -0.55 8.47 7.67 1bd0B1 GLN 49 HA -0.19 0.07 0.32 -0.75 4.36 3.80 1bd0B1 GLN 49 HB2 -0.39 0.10 0.00 -0.04 2.15 1.82 1bd0B1 GLN 49 HB3 -0.55 0.01 -0.03 -0.04 2.02 1.41 1bd0B1 GLN 49 HG2 -2.47 0.06 -0.02 -0.04 2.40 -0.07 1bd0B1 GLN 49 HG3 -0.61 0.03 -0.01 -0.04 2.39 1.76 1bd0B1 GLN 49 HE21 -0.09 -0.00 -0.02 -0.04 6.97 6.81 1bd0B1 GLN 49 HE22 -0.32 0.07 -0.05 -0.04 7.69 7.35 1bd0B1 VAL 50 H 0.05 0.41 -0.38 -0.55 8.24 7.77 1bd0B1 VAL 50 HA 0.07 0.02 0.42 -0.75 4.13 3.89 1bd0B1 VAL 50 HB 0.13 0.08 0.01 -0.04 2.12 2.30 1bd0B1 VAL 50 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 1bd0B1 VAL 50 HG23 0.29 0.01 -0.13 -0.04 0.95 1.08 1bd0B1 ALA 51 H 0.01 0.50 -0.18 -0.55 8.40 8.19 1bd0B1 ALA 51 HA -0.01 -0.01 0.39 -0.75 4.34 3.97 1bd0B1 ALA 51 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 1bd0B1 ARG 52 H -0.02 0.68 -0.07 -0.55 8.46 8.51 1bd0B1 ARG 52 HA -0.00 0.04 0.36 -0.75 4.34 3.98 1bd0B1 ARG 52 HB2 -0.03 0.04 0.12 -0.04 1.90 1.99 1bd0B1 ARG 52 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.70 1bd0B1 ARG 52 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 1bd0B1 ARG 52 HG3 -0.04 0.11 -0.05 -0.04 1.67 1.65 1bd0B1 ARG 52 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1bd0B1 ARG 52 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 1bd0B1 THR 53 H 0.01 0.46 -0.10 -0.55 8.28 8.10 1bd0B1 THR 53 HA 0.09 -0.00 0.35 -0.75 4.39 4.07 1bd0B1 THR 53 HB 0.05 0.07 0.15 -0.04 4.32 4.54 1bd0B1 THR 53 HG23 0.15 -0.01 -0.03 -0.04 1.22 1.29 1bd0B1 ALA 54 H -0.00 0.62 -0.22 -0.55 8.40 8.25 1bd0B1 ALA 54 HA -0.06 -0.01 0.34 -0.75 4.34 3.86 1bd0B1 ALA 54 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1bd0B1 LEU 55 H -0.01 0.54 -0.14 -0.55 8.37 8.21 1bd0B1 LEU 55 HA -0.03 0.19 0.52 -0.75 4.35 4.28 1bd0B1 LEU 55 HB2 -0.00 0.11 0.19 -0.04 1.64 1.89 1bd0B1 LEU 55 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.61 1bd0B1 LEU 55 HG -0.01 0.07 0.03 -0.04 1.64 1.68 1bd0B1 LEU 55 HD13 -0.01 -0.05 -0.09 -0.04 0.93 0.75 1bd0B1 LEU 55 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.61 1bd0B1 GLU 56 H 0.03 0.49 -0.10 -0.55 8.60 8.47 1bd0B1 GLU 56 HA 0.05 0.01 0.39 -0.75 4.29 3.99 1bd0B1 GLU 56 HB2 0.15 0.11 0.18 -0.04 2.09 2.49 1bd0B1 GLU 56 HB3 0.28 -0.06 -0.01 -0.04 1.99 2.15 1bd0B1 GLU 56 HG2 0.08 -0.03 0.03 -0.04 2.34 2.38 1bd0B1 GLU 56 HG3 0.05 0.04 0.01 -0.04 2.34 2.41 1bd0B1 ALA 57 H -0.11 0.42 -0.25 -0.55 8.40 7.91 1bd0B1 ALA 57 HA -0.70 0.04 0.54 -0.75 4.34 3.46 1bd0B1 ALA 57 HB3 -0.74 -0.04 0.16 -0.04 1.41 0.76 1bd0B1 GLY 58 H -0.11 0.35 -0.25 -0.55 8.43 7.88 1bd0B1 GLY 58 HA2 -0.09 0.02 0.24 -0.51 4.01 3.67 1bd0B1 GLY 58 HA3 -0.13 0.13 0.85 -0.51 4.01 4.34 1bd0B1 ALA 59 H -0.07 0.43 0.22 -0.55 8.40 8.43 1bd0B1 ALA 59 HA -0.04 0.03 0.74 -0.75 4.34 4.32 1bd0B1 ALA 59 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.23 1bd0B1 SER 60 H 0.01 0.22 0.40 -0.55 8.46 8.54 1bd0B1 SER 60 HA 0.01 0.24 0.98 -0.75 4.49 4.96 1bd0B1 SER 60 HB2 0.16 -0.03 0.10 -0.04 3.95 4.15 1bd0B1 SER 60 HB3 0.03 0.09 0.05 -0.04 3.93 4.07 1bd0B1 ARG 61 H 0.00 0.29 0.29 -0.55 8.46 8.49 1bd0B1 ARG 61 HA -0.03 0.29 0.84 -0.75 4.34 4.68 1bd0B1 ARG 61 HB2 -0.07 -0.11 -0.10 -0.04 1.90 1.58 1bd0B1 ARG 61 HB3 -0.09 0.00 0.01 -0.04 1.80 1.69 1bd0B1 ARG 61 HG2 -0.05 0.23 -0.20 -0.04 1.67 1.61 1bd0B1 ARG 61 HG3 -0.03 -0.08 -0.36 -0.04 1.67 1.16 1bd0B1 ARG 61 HD2 -0.19 -0.04 -0.18 -0.04 3.22 2.76 1bd0B1 ARG 61 HD3 -0.15 -0.04 -0.17 -0.04 3.22 2.83 1bd0B1 LEU 62 H -0.06 0.57 0.25 -0.55 8.37 8.58 1bd0B1 LEU 62 HA -0.03 0.24 0.88 -0.75 4.35 4.68 1bd0B1 LEU 62 HB2 -0.04 0.07 -0.01 -0.04 1.64 1.62 1bd0B1 LEU 62 HB3 -0.03 -0.10 0.04 -0.04 1.64 1.51 1bd0B1 LEU 62 HG -0.03 0.01 -0.46 -0.04 1.64 1.12 1bd0B1 LEU 62 HD13 -0.02 0.00 -0.17 -0.04 0.93 0.70 1bd0B1 LEU 62 HD23 -0.02 0.03 0.00 -0.04 0.89 0.87 1bd0B1 ALA 63 H -0.02 0.44 0.27 -0.55 8.40 8.54 1bd0B1 ALA 63 HA -0.07 0.21 0.92 -0.75 4.34 4.64 1bd0B1 ALA 63 HB3 -0.05 -0.00 -0.13 -0.04 1.41 1.19 1bd0B1 VAL 64 H -0.04 0.65 0.24 -0.55 8.24 8.54 1bd0B1 VAL 64 HA -0.01 0.09 0.83 -0.75 4.13 4.29 1bd0B1 VAL 64 HB -0.14 -0.25 0.07 -0.04 2.12 1.76 1bd0B1 VAL 64 HG13 -0.06 0.05 -0.38 -0.04 0.97 0.55 1bd0B1 VAL 64 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.57 1bd0B1 ALA 65 H -0.08 0.04 0.20 -0.55 8.40 8.01 1bd0B1 ALA 65 HA 0.07 0.17 0.67 -0.75 4.34 4.50 1bd0B1 ALA 65 HB3 0.18 0.01 0.10 -0.04 1.41 1.66 1bd0B1 PHE 66 H -0.34 0.07 0.16 -0.55 8.34 7.68 1bd0B1 PHE 66 HA 0.02 0.31 0.68 -0.75 4.62 4.88 1bd0B1 PHE 66 HB2 0.03 -0.00 0.13 -0.04 3.15 3.26 1bd0B1 PHE 66 HB3 0.02 0.16 -0.07 -0.04 3.06 3.14 1bd0B1 PHE 66 HD2 0.02 -0.08 -0.11 -0.04 7.28 7.06 1bd0B1 PHE 66 HE2 0.02 0.06 -0.00 -0.04 7.38 7.42 1bd0B1 PHE 66 HZ 0.02 0.10 -0.01 -0.04 7.32 7.39 1bd0B1 LEU 67 H 0.20 0.29 0.12 -0.55 8.37 8.44 1bd0B1 LEU 67 HA 0.02 0.12 0.30 -0.75 4.35 4.04 1bd0B1 LEU 67 HB2 0.11 0.06 0.14 -0.04 1.64 1.90 1bd0B1 LEU 67 HB3 0.13 -0.04 0.12 -0.04 1.64 1.81 1bd0B1 LEU 67 HG 0.05 0.02 -0.16 -0.04 1.64 1.50 1bd0B1 LEU 67 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1bd0B1 LEU 67 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 1bd0B1 ASP 68 H 0.27 0.11 -0.13 -0.55 8.40 8.10 1bd0B1 ASP 68 HA 0.04 0.13 0.36 -0.75 4.63 4.39 1bd0B1 ASP 68 HB2 0.26 -0.05 0.01 -0.04 2.71 2.89 1bd0B1 ASP 68 HB3 0.11 0.09 0.03 -0.04 2.70 2.89 1bd0B1 GLU 69 H -0.53 0.21 -0.25 -0.55 8.60 7.49 1bd0B1 GLU 69 HA -0.19 0.10 0.49 -0.75 4.29 3.94 1bd0B1 GLU 69 HB2 -0.40 0.06 0.15 -0.04 2.09 1.86 1bd0B1 GLU 69 HB3 -0.22 0.02 0.08 -0.04 1.99 1.82 1bd0B1 GLU 69 HG2 -0.46 0.11 0.07 -0.04 2.34 2.02 1bd0B1 GLU 69 HG3 -1.75 -0.00 0.10 -0.04 2.34 0.65 1bd0B1 ALA 70 H -0.12 0.30 -0.16 -0.55 8.40 7.87 1bd0B1 ALA 70 HA -0.06 0.08 0.43 -0.75 4.34 4.03 1bd0B1 ALA 70 HB3 -0.05 0.04 -0.05 -0.04 1.41 1.30 1bd0B1 LEU 71 H -0.04 0.48 -0.06 -0.55 8.37 8.20 1bd0B1 LEU 71 HA -0.03 0.15 0.42 -0.75 4.35 4.13 1bd0B1 LEU 71 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1bd0B1 LEU 71 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1bd0B1 LEU 71 HG -0.01 0.08 -0.04 -0.04 1.64 1.63 1bd0B1 LEU 71 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.76 1bd0B1 LEU 71 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1bd0B1 ALA 72 H -0.04 0.38 -0.24 -0.55 8.40 7.95 1bd0B1 ALA 72 HA -0.01 0.07 0.42 -0.75 4.34 4.08 1bd0B1 ALA 72 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1bd0B1 LEU 73 H -0.03 0.27 -0.41 -0.55 8.37 7.65 1bd0B1 LEU 73 HA -0.02 -0.02 0.42 -0.75 4.35 3.98 1bd0B1 LEU 73 HB2 -0.03 0.17 0.13 -0.04 1.64 1.87 1bd0B1 LEU 73 HB3 -0.02 0.05 -0.09 -0.04 1.64 1.54 1bd0B1 LEU 73 HG -0.03 0.05 0.01 -0.04 1.64 1.63 1bd0B1 LEU 73 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1bd0B1 LEU 73 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.67 1bd0B1 ARG 74 H -0.03 0.39 -0.12 -0.55 8.46 8.15 1bd0B1 ARG 74 HA -0.02 0.39 0.40 -0.75 4.34 4.36 1bd0B1 ARG 74 HB2 -0.02 -0.01 0.17 -0.04 1.90 2.00 1bd0B1 ARG 74 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.71 1bd0B1 ARG 74 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.60 1bd0B1 ARG 74 HG3 -0.04 -0.06 -0.00 -0.04 1.67 1.53 1bd0B1 ARG 74 HD2 -0.03 -0.08 0.03 -0.04 3.22 3.10 1bd0B1 ARG 74 HD3 -0.02 0.25 0.09 -0.04 3.22 3.50 1bd0B1 GLU 75 H -0.01 0.44 -0.23 -0.55 8.60 8.26 1bd0B1 GLU 75 HA -0.01 0.05 0.40 -0.75 4.29 3.98 1bd0B1 GLU 75 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 1bd0B1 GLU 75 HB3 -0.00 0.05 0.11 -0.04 1.99 2.11 1bd0B1 GLU 75 HG2 0.00 0.02 -0.17 -0.04 2.34 2.15 1bd0B1 GLU 75 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1bd0B1 LYS 76 H -0.01 0.26 -0.54 -0.55 8.42 7.58 1bd0B1 LYS 76 HA -0.00 0.07 0.57 -0.75 4.32 4.20 1bd0B1 LYS 76 HB2 -0.01 0.08 0.20 -0.04 1.87 2.10 1bd0B1 LYS 76 HB3 -0.01 -0.11 0.17 -0.04 1.79 1.79 1bd0B1 LYS 76 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 1bd0B1 LYS 76 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 1bd0B1 LYS 76 HD2 -0.00 0.28 -0.08 -0.04 1.69 1.85 1bd0B1 LYS 76 HD3 -0.00 -0.18 0.01 -0.04 1.68 1.46 1bd0B1 LYS 76 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1bd0B1 LYS 76 HE3 0.02 0.06 0.00 -0.04 2.99 3.02 1bd0B1 GLY 77 H -0.01 0.48 -0.63 -0.55 8.43 7.72 1bd0B1 GLY 77 HA2 -0.01 0.02 0.24 -0.51 4.01 3.76 1bd0B1 GLY 77 HA3 -0.01 0.10 0.73 -0.51 4.01 4.33 1bd0B1 ILE 78 H -0.01 0.32 -0.17 -0.55 8.25 7.83 1bd0B1 ILE 78 HA -0.01 -0.02 0.41 -0.75 4.18 3.80 1bd0B1 ILE 78 HB -0.02 -0.02 -0.17 -0.04 1.89 1.64 1bd0B1 ILE 78 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.44 1bd0B1 ILE 78 HG13 -0.02 -0.09 -0.06 -0.04 1.21 1.00 1bd0B1 ILE 78 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 1bd0B1 ILE 78 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 1bd0B1 GLU 79 H -0.01 0.08 0.19 -0.55 8.60 8.32 1bd0B1 GLU 79 HA -0.01 0.24 0.83 -0.75 4.29 4.59 1bd0B1 GLU 79 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.07 1bd0B1 GLU 79 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 1bd0B1 GLU 79 HG2 -0.01 0.32 -0.10 -0.04 2.34 2.51 1bd0B1 GLU 79 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.29 1bd0B1 ALA 80 H -0.02 -0.08 -0.11 -0.55 8.40 7.66 1bd0B1 ALA 80 HA -0.01 0.17 0.58 -0.75 4.34 4.31 1bd0B1 ALA 80 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 1bd0B1 PRO 81 HA -0.05 0.15 0.50 -0.51 4.44 4.53 1bd0B1 PRO 81 HB2 -0.07 -0.10 0.08 -0.04 2.28 2.14 1bd0B1 PRO 81 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 1bd0B1 PRO 81 HG2 -0.04 0.08 0.13 -0.04 2.03 2.17 1bd0B1 PRO 81 HG3 -0.05 0.06 0.12 -0.04 2.03 2.11 1bd0B1 PRO 81 HD2 -0.02 0.24 0.30 -0.04 3.68 4.16 1bd0B1 PRO 81 HD3 -0.02 0.12 0.27 -0.04 3.65 3.99 1bd0B1 ILE 82 H -0.06 0.32 0.25 -0.55 8.25 8.21 1bd0B1 ILE 82 HA -0.07 0.28 0.92 -0.75 4.18 4.56 1bd0B1 ILE 82 HB -0.05 0.04 0.05 -0.04 1.89 1.88 1bd0B1 ILE 82 HG12 -0.04 -0.09 -0.23 -0.04 1.49 1.08 1bd0B1 ILE 82 HG13 -0.04 0.26 -0.56 -0.04 1.21 0.83 1bd0B1 ILE 82 HG23 -0.06 -0.07 -0.33 -0.04 0.93 0.43 1bd0B1 ILE 82 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 1bd0B1 LEU 83 H -0.11 0.52 0.28 -0.55 8.37 8.52 1bd0B1 LEU 83 HA -0.13 0.28 0.93 -0.75 4.35 4.68 1bd0B1 LEU 83 HB2 -0.37 0.04 -0.16 -0.04 1.64 1.11 1bd0B1 LEU 83 HB3 -0.24 -0.01 0.01 -0.04 1.64 1.36 1bd0B1 LEU 83 HG -0.17 -0.06 -0.71 -0.04 1.64 0.65 1bd0B1 LEU 83 HD13 -0.28 0.02 -0.36 -0.04 0.93 0.27 1bd0B1 LEU 83 HD23 -0.55 -0.01 -0.26 -0.04 0.89 0.02 1bd0B1 VAL 84 H -0.05 0.73 0.13 -0.55 8.24 8.50 1bd0B1 VAL 84 HA -0.02 -0.07 0.44 -0.75 4.13 3.73 1bd0B1 VAL 84 HB 0.01 0.09 0.14 -0.04 2.12 2.32 1bd0B1 VAL 84 HG13 0.07 -0.01 -0.34 -0.04 0.97 0.66 1bd0B1 VAL 84 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 1bd0B1 LEU 85 H 0.01 0.64 0.25 -0.55 8.37 8.72 1bd0B1 LEU 85 HA 0.08 0.10 0.45 -0.75 4.35 4.22 1bd0B1 LEU 85 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 1bd0B1 LEU 85 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 1bd0B1 LEU 85 HG -0.02 0.09 -0.03 -0.04 1.64 1.64 1bd0B1 LEU 85 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.70 1bd0B1 LEU 85 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 1bd0B1 GLY 86 H 0.07 0.23 -0.01 -0.55 8.43 8.17 1bd0B1 GLY 86 HA2 0.02 0.11 0.70 -0.51 4.01 4.33 1bd0B1 GLY 86 HA3 0.08 0.01 0.42 -0.51 4.01 4.01 1bd0B1 ALA 87 H 0.09 0.05 0.14 -0.55 8.40 8.13 1bd0B1 ALA 87 HA 0.13 0.20 0.59 -0.75 4.34 4.51 1bd0B1 ALA 87 HB3 0.19 0.00 0.10 -0.04 1.41 1.65 1bd0B1 SER 88 H 0.12 0.32 0.24 -0.55 8.46 8.59 1bd0B1 SER 88 HA 0.17 0.05 0.56 -0.75 4.49 4.51 1bd0B1 SER 88 HB2 0.22 -0.05 0.07 -0.04 3.95 4.15 1bd0B1 SER 88 HB3 0.14 0.04 -0.09 -0.04 3.93 3.97 1bd0B1 ARG 89 H 0.19 0.13 0.13 -0.55 8.46 8.35 1bd0B1 ARG 89 HA 0.19 0.25 0.79 -0.75 4.34 4.82 1bd0B1 ARG 89 HB2 0.06 -0.07 0.13 -0.04 1.90 1.98 1bd0B1 ARG 89 HB3 0.02 0.05 0.09 -0.04 1.80 1.92 1bd0B1 ARG 89 HG2 0.08 0.07 -0.04 -0.04 1.67 1.74 1bd0B1 ARG 89 HG3 0.09 -0.06 0.06 -0.04 1.67 1.72 1bd0B1 ARG 89 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 1bd0B1 ARG 89 HD3 0.03 0.05 0.01 -0.04 3.22 3.26 1bd0B1 PRO 90 HA -1.19 0.10 0.38 -0.51 4.44 3.23 1bd0B1 PRO 90 HB2 -0.46 0.08 -0.08 -0.04 2.28 1.78 1bd0B1 PRO 90 HB3 -1.08 0.10 0.09 -0.04 2.02 1.09 1bd0B1 PRO 90 HG2 -0.50 0.06 0.13 -0.04 2.03 1.68 1bd0B1 PRO 90 HG3 -1.89 0.02 0.18 -0.04 2.03 0.30 1bd0B1 PRO 90 HD2 -0.16 0.09 0.24 -0.04 3.68 3.81 1bd0B1 PRO 90 HD3 -0.01 0.25 0.34 -0.04 3.65 4.18 1bd0B1 ALA 91 H -0.12 0.05 -0.40 -0.55 8.40 7.37 1bd0B1 ALA 91 HA -0.07 0.21 0.46 -0.75 4.34 4.18 1bd0B1 ALA 91 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1bd0B1 ASP 92 H 0.01 0.61 -0.30 -0.55 8.40 8.17 1bd0B1 ASP 92 HA 0.01 0.17 0.76 -0.75 4.63 4.82 1bd0B1 ASP 92 HB2 0.10 0.06 0.14 -0.04 2.71 2.97 1bd0B1 ASP 92 HB3 0.06 -0.04 0.15 -0.04 2.70 2.82 1bd0B1 ALA 93 H -0.03 0.42 -0.37 -0.55 8.40 7.87 1bd0B1 ALA 93 HA 0.06 0.02 0.36 -0.75 4.34 4.03 1bd0B1 ALA 93 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1bd0B1 ALA 94 H -0.09 0.20 -0.24 -0.55 8.40 7.73 1bd0B1 ALA 94 HA -0.52 0.15 0.46 -0.75 4.34 3.68 1bd0B1 ALA 94 HB3 0.15 0.04 0.06 -0.04 1.41 1.62 1bd0B1 LEU 95 H -0.04 0.11 -0.29 -0.55 8.37 7.60 1bd0B1 LEU 95 HA -0.05 0.11 0.47 -0.75 4.35 4.12 1bd0B1 LEU 95 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 1bd0B1 LEU 95 HB3 -0.01 0.09 0.15 -0.04 1.64 1.83 1bd0B1 LEU 95 HG -0.02 0.01 -0.25 -0.04 1.64 1.34 1bd0B1 LEU 95 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1bd0B1 LEU 95 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1bd0B1 ALA 96 H -0.05 0.42 -0.12 -0.55 8.40 8.10 1bd0B1 ALA 96 HA -0.05 -0.01 0.38 -0.75 4.34 3.91 1bd0B1 ALA 96 HB3 -0.03 0.05 0.03 -0.04 1.41 1.43 1bd0B1 ALA 97 H -0.17 0.40 -0.24 -0.55 8.40 7.85 1bd0B1 ALA 97 HA -0.09 0.07 0.44 -0.75 4.34 4.01 1bd0B1 ALA 97 HB3 -0.12 0.03 -0.03 -0.04 1.41 1.26 1bd0B1 GLN 98 H -0.25 0.43 -0.22 -0.55 8.47 7.89 1bd0B1 GLN 98 HA -1.67 0.04 0.46 -0.75 4.36 2.44 1bd0B1 GLN 98 HB2 -0.32 0.05 0.16 -0.04 2.15 2.00 1bd0B1 GLN 98 HB3 -0.23 0.04 0.12 -0.04 2.02 1.91 1bd0B1 GLN 98 HG2 -0.61 0.01 0.11 -0.04 2.40 1.87 1bd0B1 GLN 98 HG3 -0.15 -0.05 0.04 -0.04 2.39 2.19 1bd0B1 GLN 98 HE21 -0.05 -0.05 -0.04 -0.04 6.97 6.79 1bd0B1 GLN 98 HE22 -0.07 -0.02 0.00 -0.04 7.69 7.57 1bd0B1 GLN 99 H -0.18 0.31 -0.36 -0.55 8.47 7.69 1bd0B1 GLN 99 HA -0.12 0.13 0.62 -0.75 4.36 4.23 1bd0B1 GLN 99 HB2 -0.08 -0.00 0.06 -0.04 2.15 2.09 1bd0B1 GLN 99 HB3 -0.06 -0.04 0.08 -0.04 2.02 1.95 1bd0B1 GLN 99 HG2 -0.09 0.08 -0.01 -0.04 2.40 2.35 1bd0B1 GLN 99 HG3 -0.05 -0.15 -0.03 -0.04 2.39 2.12 1bd0B1 GLN 99 HE21 -0.04 -0.00 -0.06 -0.04 6.97 6.83 1bd0B1 GLN 99 HE22 -0.07 -0.03 -0.12 -0.04 7.69 7.42 1bd0B1 ARG 100 H -0.14 0.31 -0.61 -0.55 8.46 7.47 1bd0B1 ARG 100 HA -0.00 0.06 0.28 -0.75 4.34 3.93 1bd0B1 ARG 100 HB2 -0.03 0.17 0.07 -0.04 1.90 2.07 1bd0B1 ARG 100 HB3 -0.00 -0.09 0.15 -0.04 1.80 1.81 1bd0B1 ARG 100 HG2 0.03 0.03 -0.03 -0.04 1.67 1.66 1bd0B1 ARG 100 HG3 -0.04 0.03 -0.38 -0.04 1.67 1.24 1bd0B1 ARG 100 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1bd0B1 ARG 100 HD3 0.05 -0.05 -0.03 -0.04 3.22 3.16 1bd0B1 ILE 101 H -0.06 0.74 -0.05 -0.55 8.25 8.33 1bd0B1 ILE 101 HA -0.05 0.18 0.92 -0.75 4.18 4.47 1bd0B1 ILE 101 HB -0.05 -0.07 0.07 -0.04 1.89 1.80 1bd0B1 ILE 101 HG12 -0.04 -0.07 -0.13 -0.04 1.49 1.21 1bd0B1 ILE 101 HG13 -0.05 0.30 -0.41 -0.04 1.21 1.01 1bd0B1 ILE 101 HG23 -0.03 -0.04 -0.25 -0.04 0.93 0.57 1bd0B1 ILE 101 HD13 -0.04 -0.04 -0.18 -0.04 0.88 0.58 1bd0B1 ALA 102 H -0.05 0.53 0.29 -0.55 8.40 8.62 1bd0B1 ALA 102 HA -0.04 0.18 0.65 -0.75 4.34 4.37 1bd0B1 ALA 102 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.35 1bd0B1 LEU 103 H -0.06 0.56 0.32 -0.55 8.37 8.64 1bd0B1 LEU 103 HA 0.01 0.10 1.02 -0.75 4.35 4.72 1bd0B1 LEU 103 HB2 0.10 0.01 -0.01 -0.04 1.64 1.69 1bd0B1 LEU 103 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.56 1bd0B1 LEU 103 HG -0.02 0.16 -0.31 -0.04 1.64 1.43 1bd0B1 LEU 103 HD13 0.21 -0.02 -0.12 -0.04 0.93 0.96 1bd0B1 LEU 103 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.75 1bd0B1 THR 104 H 0.03 0.25 0.17 -0.55 8.28 8.18 1bd0B1 THR 104 HA 0.20 0.23 0.76 -0.75 4.39 4.83 1bd0B1 THR 104 HB 0.10 0.14 0.00 -0.04 4.32 4.53 1bd0B1 THR 104 HG23 0.17 -0.03 -0.18 -0.04 1.22 1.14 1bd0B1 VAL 105 H 0.05 0.64 0.36 -0.55 8.24 8.74 1bd0B1 VAL 105 HA -0.63 0.09 0.84 -0.75 4.13 3.67 1bd0B1 VAL 105 HB -0.56 0.10 -0.25 -0.04 2.12 1.37 1bd0B1 VAL 105 HG13 -0.18 0.02 -0.20 -0.04 0.97 0.57 1bd0B1 VAL 105 HG23 -0.64 -0.04 0.00 -0.04 0.95 0.23 1bd0B1 PHE 106 H -0.88 -0.02 0.22 -0.55 8.34 7.11 1bd0B1 PHE 106 HA -0.09 0.21 0.68 -0.75 4.62 4.67 1bd0B1 PHE 106 HB2 -0.07 -0.04 0.03 -0.04 3.15 3.02 1bd0B1 PHE 106 HB3 -0.12 0.15 0.06 -0.04 3.06 3.11 1bd0B1 PHE 106 HD2 -0.11 0.05 -0.32 -0.04 7.28 6.86 1bd0B1 PHE 106 HE2 -0.09 0.09 -0.11 -0.04 7.38 7.23 1bd0B1 PHE 106 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.20 1bd0B1 ARG 107 H -0.44 0.08 0.20 -0.55 8.46 7.75 1bd0B1 ARG 107 HA -0.02 0.21 0.93 -0.75 4.34 4.70 1bd0B1 ARG 107 HB2 -0.28 0.00 0.14 -0.04 1.90 1.72 1bd0B1 ARG 107 HB3 -0.02 -0.12 0.05 -0.04 1.80 1.67 1bd0B1 ARG 107 HG2 0.06 0.06 0.07 -0.04 1.67 1.81 1bd0B1 ARG 107 HG3 0.05 0.03 -0.30 -0.04 1.67 1.41 1bd0B1 ARG 107 HD2 0.17 0.08 -0.02 -0.04 3.22 3.41 1bd0B1 ARG 107 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1bd0B1 SER 108 H 0.01 0.23 0.16 -0.55 8.46 8.32 1bd0B1 SER 108 HA 0.02 0.15 0.45 -0.75 4.49 4.36 1bd0B1 SER 108 HB2 0.02 0.13 -0.02 -0.04 3.95 4.04 1bd0B1 SER 108 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 1bd0B1 ASP 109 H 0.03 0.08 -0.10 -0.55 8.40 7.86 1bd0B1 ASP 109 HA 0.02 0.14 0.43 -0.75 4.63 4.47 1bd0B1 ASP 109 HB2 0.02 0.08 -0.00 -0.04 2.71 2.76 1bd0B1 ASP 109 HB3 0.02 0.07 0.09 -0.04 2.70 2.83 1bd0B1 TRP 110 H 0.15 0.13 -0.42 -0.55 7.97 7.28 1bd0B1 TRP 110 HA -0.08 0.08 0.49 -0.75 4.62 4.36 1bd0B1 TRP 110 HB2 -0.23 -0.08 0.15 -0.04 3.23 3.02 1bd0B1 TRP 110 HB3 -0.24 0.14 0.17 -0.04 3.23 3.26 1bd0B1 TRP 110 HD1 -0.13 -0.02 0.10 -0.04 7.22 7.13 1bd0B1 TRP 110 HE1 -0.04 0.48 0.02 -0.04 10.20 10.62 1bd0B1 TRP 110 HE3 -0.29 0.03 -0.40 -0.04 7.59 6.89 1bd0B1 TRP 110 HZ2 0.01 -0.03 -0.43 -0.04 7.44 6.95 1bd0B1 TRP 110 HZ3 -0.39 0.09 -0.11 -0.04 7.13 6.68 1bd0B1 TRP 110 HH2 0.12 0.06 -0.11 -0.04 7.19 7.22 1bd0B1 LEU 111 H 0.19 0.24 -0.12 -0.55 8.37 8.13 1bd0B1 LEU 111 HA 0.21 0.06 0.41 -0.75 4.35 4.27 1bd0B1 LEU 111 HB2 0.09 0.12 0.20 -0.04 1.64 2.01 1bd0B1 LEU 111 HB3 0.17 0.08 -0.03 -0.04 1.64 1.82 1bd0B1 LEU 111 HG 0.02 -0.10 0.03 -0.04 1.64 1.55 1bd0B1 LEU 111 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1bd0B1 LEU 111 HD23 -0.29 0.02 -0.07 -0.04 0.89 0.51 1bd0B1 GLU 112 H 0.05 0.40 -0.12 -0.55 8.60 8.39 1bd0B1 GLU 112 HA 0.05 0.09 0.41 -0.75 4.29 4.09 1bd0B1 GLU 112 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 1bd0B1 GLU 112 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 1bd0B1 GLU 112 HG2 0.03 0.02 0.02 -0.04 2.34 2.38 1bd0B1 GLU 112 HG3 0.04 0.35 0.08 -0.04 2.34 2.76 1bd0B1 GLU 113 H -0.09 0.31 -0.36 -0.55 8.60 7.92 1bd0B1 GLU 113 HA -0.08 0.07 0.45 -0.75 4.29 3.98 1bd0B1 GLU 113 HB2 -0.20 0.16 0.24 -0.04 2.09 2.25 1bd0B1 GLU 113 HB3 -0.36 -0.04 0.04 -0.04 1.99 1.59 1bd0B1 GLU 113 HG2 -0.08 0.01 0.04 -0.04 2.34 2.26 1bd0B1 GLU 113 HG3 -0.13 -0.05 0.04 -0.04 2.34 2.16 1bd0B1 ALA 114 H -0.33 0.56 0.04 -0.55 8.40 8.12 1bd0B1 ALA 114 HA -0.22 0.06 0.40 -0.75 4.34 3.82 1bd0B1 ALA 114 HB3 -0.43 -0.01 0.12 -0.04 1.41 1.04 1bd0B1 SER 115 H 0.13 0.63 -0.18 -0.55 8.46 8.50 1bd0B1 SER 115 HA 0.10 0.08 0.44 -0.75 4.49 4.36 1bd0B1 SER 115 HB2 0.09 0.03 0.13 -0.04 3.95 4.16 1bd0B1 SER 115 HB3 0.12 -0.01 0.04 -0.04 3.93 4.04 1bd0B1 ALA 116 H 0.03 0.35 -0.22 -0.55 8.40 8.01 1bd0B1 ALA 116 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1bd0B1 ALA 116 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 1bd0B1 LEU 117 H 0.06 0.24 -0.66 -0.55 8.37 7.45 1bd0B1 LEU 117 HA 0.04 0.14 0.92 -0.75 4.35 4.70 1bd0B1 LEU 117 HB2 0.00 0.07 0.05 -0.04 1.64 1.72 1bd0B1 LEU 117 HB3 0.02 -0.10 0.10 -0.04 1.64 1.62 1bd0B1 LEU 117 HG -0.04 0.24 -0.09 -0.04 1.64 1.71 1bd0B1 LEU 117 HD13 -0.09 -0.07 -0.16 -0.04 0.93 0.57 1bd0B1 LEU 117 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 1bd0B1 TYR 118 H 0.20 0.41 0.03 -0.55 8.29 8.39 1bd0B1 TYR 118 HA 0.06 0.13 1.01 -0.75 4.56 5.00 1bd0B1 TYR 118 HB2 0.11 -0.08 -0.11 -0.04 3.06 2.95 1bd0B1 TYR 118 HB3 0.20 0.03 0.01 -0.04 2.98 3.17 1bd0B1 TYR 118 HD2 0.18 0.03 -0.05 -0.04 7.15 7.26 1bd0B1 TYR 118 HE2 0.14 0.16 -0.02 -0.04 6.85 7.08 1bd0B1 SER 119 H -0.57 0.18 0.13 -0.55 8.46 7.65 1bd0B1 SER 119 HA -0.03 0.14 0.67 -0.75 4.49 4.52 1bd0B1 SER 119 HB2 -0.11 -0.03 0.17 -0.04 3.95 3.95 1bd0B1 SER 119 HB3 -0.07 0.10 -0.14 -0.04 3.93 3.78 1bd0B1 GLY 120 H -1.99 0.07 0.05 -0.55 8.43 6.02 1bd0B1 GLY 120 HA2 -1.42 0.17 0.10 -0.51 4.01 2.35 1bd0B1 GLY 120 HA3 -1.07 0.25 0.87 -0.51 4.01 3.55 1bd0B1 PRO 121 HA -0.25 0.10 0.37 -0.51 4.44 4.15 1bd0B1 PRO 121 HB2 -0.26 0.05 0.01 -0.04 2.28 2.03 1bd0B1 PRO 121 HB3 -0.15 0.02 0.09 -0.04 2.02 1.93 1bd0B1 PRO 121 HG2 -0.82 0.05 0.06 -0.04 2.03 1.28 1bd0B1 PRO 121 HG3 -0.22 0.02 0.08 -0.04 2.03 1.87 1bd0B1 PRO 121 HD2 0.21 0.06 0.29 -0.04 3.68 4.19 1bd0B1 PRO 121 HD3 -0.04 0.11 0.27 -0.04 3.65 3.95 1bd0B1 PHE 122 H 0.26 0.11 -0.07 -0.55 8.34 8.09 1bd0B1 PHE 122 HA 0.16 0.13 0.54 -0.75 4.62 4.69 1bd0B1 PHE 122 HB2 0.17 -0.13 -0.13 -0.04 3.15 3.02 1bd0B1 PHE 122 HB3 0.11 0.25 -0.03 -0.04 3.06 3.36 1bd0B1 PHE 122 HD2 0.11 0.02 0.01 -0.04 7.28 7.38 1bd0B1 PHE 122 HE2 0.05 -0.02 0.04 -0.04 7.38 7.42 1bd0B1 PHE 122 HZ 0.04 -0.03 0.04 -0.04 7.32 7.32 1bd0B1 PRO 123 HA 0.36 0.18 0.60 -0.51 4.44 5.07 1bd0B1 PRO 123 HB2 -0.11 -0.02 -0.08 -0.04 2.28 2.02 1bd0B1 PRO 123 HB3 0.11 0.06 0.06 -0.04 2.02 2.21 1bd0B1 PRO 123 HG2 0.17 -0.01 -0.01 -0.04 2.03 2.14 1bd0B1 PRO 123 HG3 0.14 0.02 0.05 -0.04 2.03 2.20 1bd0B1 PRO 123 HD2 0.30 0.07 0.23 -0.04 3.68 4.23 1bd0B1 PRO 123 HD3 0.21 0.16 0.24 -0.04 3.65 4.22 1bd0B1 ILE 124 H 0.05 0.74 0.34 -0.55 8.25 8.83 1bd0B1 ILE 124 HA -0.15 0.16 0.89 -0.75 4.18 4.32 1bd0B1 ILE 124 HB -0.22 0.04 -0.05 -0.04 1.89 1.62 1bd0B1 ILE 124 HG12 -1.14 -0.11 -0.13 -0.04 1.49 0.07 1bd0B1 ILE 124 HG13 -1.01 0.07 -0.43 -0.04 1.21 -0.20 1bd0B1 ILE 124 HG23 -0.03 0.01 0.07 -0.04 0.93 0.94 1bd0B1 ILE 124 HD13 -0.24 0.02 -0.03 -0.04 0.88 0.59 1bd0B1 HIS 125 H -0.07 0.20 0.05 -0.55 8.41 8.05 1bd0B1 HIS 125 HA -0.12 0.23 0.87 -0.75 4.63 4.87 1bd0B1 HIS 125 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.23 1bd0B1 HIS 125 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.13 1bd0B1 HIS 125 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.83 1bd0B1 HIS 125 HE1 0.05 0.06 -0.10 -0.04 7.75 7.72 1bd0B1 PHE 126 H 0.06 0.76 0.55 -0.55 8.34 9.16 1bd0B1 PHE 126 HA 0.05 0.29 1.06 -0.75 4.62 5.27 1bd0B1 PHE 126 HB2 -0.03 0.03 0.08 -0.04 3.15 3.20 1bd0B1 PHE 126 HB3 -0.05 -0.07 -0.08 -0.04 3.06 2.81 1bd0B1 PHE 126 HD2 -0.17 0.07 -0.11 -0.04 7.28 7.02 1bd0B1 PHE 126 HE2 -0.81 -0.02 -0.09 -0.04 7.38 6.42 1bd0B1 PHE 126 HZ -0.44 -0.02 -0.10 -0.04 7.32 6.73 1bd0B1 HIS 127 H 0.33 0.63 0.28 -0.55 8.41 9.10 1bd0B1 HIS 127 HA 0.17 0.34 0.81 -0.75 4.63 5.20 1bd0B1 HIS 127 HB2 0.17 0.00 -0.08 -0.04 3.26 3.31 1bd0B1 HIS 127 HB3 0.30 -0.02 -0.23 -0.04 3.20 3.21 1bd0B1 HIS 127 HD2 0.05 -0.02 -0.53 -0.04 6.97 6.43 1bd0B1 HIS 127 HE1 -0.10 0.03 -0.24 -0.04 7.75 7.40 1bd0B1 LEU 128 H 0.11 0.63 0.30 -0.55 8.37 8.86 1bd0B1 LEU 128 HA 0.05 0.16 0.77 -0.75 4.35 4.58 1bd0B1 LEU 128 HB2 0.03 -0.03 0.08 -0.04 1.64 1.68 1bd0B1 LEU 128 HB3 0.05 0.08 0.25 -0.04 1.64 1.98 1bd0B1 LEU 128 HG 0.01 -0.01 -0.47 -0.04 1.64 1.14 1bd0B1 LEU 128 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 1bd0B1 LEU 128 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1bd0B1 LYS 129 H 0.01 0.52 0.42 -0.55 8.42 8.82 1bd0B1 LYS 129 HA -0.63 0.24 0.80 -0.75 4.32 3.98 1bd0B1 LYS 129 HB2 -0.39 0.07 -0.02 -0.04 1.87 1.49 1bd0B1 LYS 129 HB3 -0.11 -0.12 0.05 -0.04 1.79 1.56 1bd0B1 LYS 129 HG2 -0.39 -0.18 -0.52 -0.04 1.46 0.33 1bd0B1 LYS 129 HG3 -0.39 0.08 -0.43 -0.04 1.46 0.67 1bd0B1 LYS 129 HD2 -1.39 0.09 -0.17 -0.04 1.69 0.18 1bd0B1 LYS 129 HD3 -0.49 0.03 -0.14 -0.04 1.68 1.04 1bd0B1 LYS 129 HE2 -0.35 0.11 -0.10 -0.04 2.99 2.61 1bd0B1 LYS 129 HE3 -0.36 -0.06 -0.18 -0.04 2.99 2.35 1bd0B1 MET 130 H -0.37 0.87 0.46 -0.55 8.47 8.88 1bd0B1 MET 130 HA -0.07 0.08 0.99 -0.75 4.52 4.77 1bd0B1 MET 130 HB2 -0.12 0.04 0.04 -0.04 2.15 2.07 1bd0B1 MET 130 HB3 -0.09 0.03 -0.11 -0.04 2.03 1.82 1bd0B1 MET 130 HG2 0.01 -0.03 -0.10 -0.04 2.63 2.47 1bd0B1 MET 130 HG3 -0.01 0.01 -0.25 -0.04 2.56 2.27 1bd0B1 MET 130 HE3 -0.05 0.01 -0.18 -0.04 2.10 1.84 1bd0B1 ASP 131 H -0.07 0.61 0.09 -0.55 8.40 8.48 1bd0B1 ASP 131 HA -0.16 -0.02 0.80 -0.75 4.63 4.50 1bd0B1 ASP 131 HB2 -0.10 0.17 -0.15 -0.04 2.71 2.59 1bd0B1 ASP 131 HB3 -0.03 0.08 -0.01 -0.04 2.70 2.70 1bd0B1 THR 132 H -0.18 0.10 0.26 -0.55 8.28 7.91 1bd0B1 THR 132 HA -0.13 0.30 0.88 -0.75 4.39 4.69 1bd0B1 THR 132 HB -0.30 0.05 0.21 -0.04 4.32 4.23 1bd0B1 THR 132 HG23 -0.22 0.04 -0.24 -0.04 1.22 0.76 1bd0B1 GLY 133 H -0.01 -0.19 0.08 -0.55 8.43 7.77 1bd0B1 GLY 133 HA2 0.21 0.10 0.25 -0.51 4.01 4.05 1bd0B1 GLY 133 HA3 0.17 0.21 0.77 -0.51 4.01 4.65 1bd0B1 MET 134 H 0.01 -0.07 0.24 -0.55 8.47 8.10 1bd0B1 MET 134 HA 0.10 0.19 0.74 -0.75 4.52 4.80 1bd0B1 MET 134 HB2 0.03 0.17 0.04 -0.04 2.15 2.35 1bd0B1 MET 134 HB3 -0.01 -0.07 0.16 -0.04 2.03 2.07 1bd0B1 MET 134 HG2 0.12 0.01 -0.04 -0.04 2.63 2.67 1bd0B1 MET 134 HG3 0.02 -0.03 -0.06 -0.04 2.56 2.46 1bd0B1 MET 134 HE3 0.07 0.00 -0.00 -0.04 2.10 2.13 1bd0B1 GLY 135 H 0.01 -0.08 -0.04 -0.55 8.43 7.77 1bd0B1 GLY 135 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 1bd0B1 GLY 135 HA3 0.01 0.13 0.28 -0.51 4.01 3.91 1bd0B1 ARG 136 H -0.06 -0.09 -0.40 -0.55 8.46 7.36 1bd0B1 ARG 136 HA -0.07 0.21 0.75 -0.75 4.34 4.48 1bd0B1 ARG 136 HB2 -0.04 0.08 -0.04 -0.04 1.90 1.86 1bd0B1 ARG 136 HB3 -0.09 -0.16 0.13 -0.04 1.80 1.63 1bd0B1 ARG 136 HG2 -0.12 -0.02 -0.14 -0.04 1.67 1.36 1bd0B1 ARG 136 HG3 -0.07 0.04 -0.02 -0.04 1.67 1.58 1bd0B1 ARG 136 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.05 1bd0B1 ARG 136 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 1bd0B1 LEU 137 H -0.20 0.09 0.10 -0.55 8.37 7.82 1bd0B1 LEU 137 HA -0.45 0.25 0.84 -0.75 4.35 4.24 1bd0B1 LEU 137 HB2 -0.39 0.00 -0.02 -0.04 1.64 1.19 1bd0B1 LEU 137 HB3 -1.01 -0.03 0.00 -0.04 1.64 0.57 1bd0B1 LEU 137 HG -0.27 -0.04 -0.23 -0.04 1.64 1.06 1bd0B1 LEU 137 HD13 -0.26 0.01 -0.06 -0.04 0.93 0.58 1bd0B1 LEU 137 HD23 -0.65 0.04 -0.02 -0.04 0.89 0.21 1bd0B1 GLY 138 H -0.73 0.07 0.02 -0.55 8.43 7.24 1bd0B1 GLY 138 HA2 -0.11 0.18 0.25 -0.51 4.01 3.82 1bd0B1 GLY 138 HA3 -0.18 0.12 0.56 -0.51 4.01 4.00 1bd0B1 VAL 139 H 0.04 0.66 0.46 -0.55 8.24 8.86 1bd0B1 VAL 139 HA 0.10 0.07 0.65 -0.75 4.13 4.20 1bd0B1 VAL 139 HB 0.10 0.04 0.19 -0.04 2.12 2.41 1bd0B1 VAL 139 HG13 0.13 0.04 -0.06 -0.04 0.97 1.04 1bd0B1 VAL 139 HG23 0.11 -0.05 0.03 -0.04 0.95 0.99 1bd0B1 LYS 140 H 0.11 -0.05 0.27 -0.55 8.42 8.19 1bd0B1 LYS 140 HA 0.15 0.32 1.03 -0.75 4.32 5.07 1bd0B1 LYS 140 HB2 0.07 -0.04 0.03 -0.04 1.87 1.89 1bd0B1 LYS 140 HB3 0.09 -0.02 0.01 -0.04 1.79 1.83 1bd0B1 LYS 140 HG2 0.07 -0.00 0.06 -0.04 1.46 1.54 1bd0B1 LYS 140 HG3 0.04 0.20 0.02 -0.04 1.46 1.68 1bd0B1 LYS 140 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.48 1bd0B1 LYS 140 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.59 1bd0B1 LYS 140 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 1bd0B1 LYS 140 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 1bd0B1 ASP 141 H 0.12 -0.04 0.22 -0.55 8.40 8.16 1bd0B1 ASP 141 HA 0.02 0.35 1.03 -0.75 4.63 5.28 1bd0B1 ASP 141 HB2 -0.12 0.03 0.17 -0.04 2.71 2.75 1bd0B1 ASP 141 HB3 0.00 0.09 -0.02 -0.04 2.70 2.73 1bd0B1 GLU 142 H -0.85 0.22 0.18 -0.55 8.60 7.60 1bd0B1 GLU 142 HA -1.17 0.18 0.46 -0.75 4.29 3.00 1bd0B1 GLU 142 HB2 -2.19 0.11 0.12 -0.04 2.09 0.08 1bd0B1 GLU 142 HB3 -0.74 -0.06 0.17 -0.04 1.99 1.32 1bd0B1 GLU 142 HG2 -0.41 -0.03 -0.17 -0.04 2.34 1.68 1bd0B1 GLU 142 HG3 -0.59 0.03 0.02 -0.04 2.34 1.76 1bd0B1 GLU 143 H -0.29 0.12 0.03 -0.55 8.60 7.91 1bd0B1 GLU 143 HA -0.13 0.16 0.41 -0.75 4.29 3.98 1bd0B1 GLU 143 HB2 -0.13 0.02 0.15 -0.04 2.09 2.09 1bd0B1 GLU 143 HB3 -0.08 -0.03 0.03 -0.04 1.99 1.87 1bd0B1 GLU 143 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.27 1bd0B1 GLU 143 HG3 -0.06 0.01 0.05 -0.04 2.34 2.30 1bd0B1 GLU 144 H -0.08 0.06 -0.24 -0.55 8.60 7.80 1bd0B1 GLU 144 HA -0.01 0.06 0.45 -0.75 4.29 4.03 1bd0B1 GLU 144 HB2 -0.00 0.01 0.13 -0.04 2.09 2.18 1bd0B1 GLU 144 HB3 0.02 0.04 0.12 -0.04 1.99 2.14 1bd0B1 GLU 144 HG2 0.04 0.05 0.10 -0.04 2.34 2.49 1bd0B1 GLU 144 HG3 0.03 0.04 -0.09 -0.04 2.34 2.29 1bd0B1 THR 145 H -0.01 0.34 -0.24 -0.55 8.28 7.82 1bd0B1 THR 145 HA 0.10 -0.02 0.40 -0.75 4.39 4.11 1bd0B1 THR 145 HB 0.19 0.15 0.16 -0.04 4.32 4.78 1bd0B1 THR 145 HG23 0.26 0.02 -0.14 -0.04 1.22 1.32 1bd0B1 LYS 146 H -0.02 0.59 -0.04 -0.55 8.42 8.40 1bd0B1 LYS 146 HA 0.04 0.12 0.55 -0.75 4.32 4.28 1bd0B1 LYS 146 HB2 -0.05 0.01 0.17 -0.04 1.87 1.97 1bd0B1 LYS 146 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1bd0B1 LYS 146 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 1bd0B1 LYS 146 HG3 0.02 0.09 0.06 -0.04 1.46 1.59 1bd0B1 LYS 146 HD2 -0.04 0.08 0.01 -0.04 1.69 1.69 1bd0B1 LYS 146 HD3 -0.13 -0.10 -0.08 -0.04 1.68 1.33 1bd0B1 LYS 146 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 1bd0B1 LYS 146 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.87 1bd0B1 ARG 147 H -0.01 0.53 -0.10 -0.55 8.46 8.33 1bd0B1 ARG 147 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1bd0B1 ARG 147 HB2 -0.01 0.19 0.18 -0.04 1.90 2.22 1bd0B1 ARG 147 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 1bd0B1 ARG 147 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1bd0B1 ARG 147 HG3 0.00 -0.07 -0.00 -0.04 1.67 1.56 1bd0B1 ARG 147 HD2 0.02 -0.04 -0.14 -0.04 3.22 3.02 1bd0B1 ARG 147 HD3 0.02 0.04 0.07 -0.04 3.22 3.31 1bd0B1 ILE 148 H 0.02 0.55 -0.20 -0.55 8.25 8.06 1bd0B1 ILE 148 HA 0.02 -0.04 0.42 -0.75 4.18 3.83 1bd0B1 ILE 148 HB 0.03 0.19 0.15 -0.04 1.89 2.22 1bd0B1 ILE 148 HG12 -0.03 -0.09 -0.30 -0.04 1.49 1.02 1bd0B1 ILE 148 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 1bd0B1 ILE 148 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.62 1bd0B1 ILE 148 HD13 0.02 -0.01 -0.29 -0.04 0.88 0.56 1bd0B1 VAL 149 H 0.04 0.51 -0.12 -0.55 8.24 8.12 1bd0B1 VAL 149 HA 0.06 0.02 0.40 -0.75 4.13 3.85 1bd0B1 VAL 149 HB 0.05 0.08 0.20 -0.04 2.12 2.41 1bd0B1 VAL 149 HG13 0.05 -0.00 -0.04 -0.04 0.97 0.94 1bd0B1 VAL 149 HG23 0.06 0.08 0.09 -0.04 0.95 1.14 1bd0B1 ALA 150 H 0.04 0.61 -0.16 -0.55 8.40 8.34 1bd0B1 ALA 150 HA 0.05 0.04 0.44 -0.75 4.34 4.12 1bd0B1 ALA 150 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1bd0B1 LEU 151 H 0.06 0.36 -0.36 -0.55 8.37 7.89 1bd0B1 LEU 151 HA 0.09 0.05 0.47 -0.75 4.35 4.21 1bd0B1 LEU 151 HB2 0.08 0.14 0.21 -0.04 1.64 2.03 1bd0B1 LEU 151 HB3 0.16 -0.06 -0.04 -0.04 1.64 1.65 1bd0B1 LEU 151 HG 0.05 0.12 0.07 -0.04 1.64 1.84 1bd0B1 LEU 151 HD13 0.06 -0.08 -0.00 -0.04 0.93 0.86 1bd0B1 LEU 151 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1bd0B1 ILE 152 H 0.12 0.36 -0.18 -0.55 8.25 8.00 1bd0B1 ILE 152 HA 0.46 0.02 0.45 -0.75 4.18 4.36 1bd0B1 ILE 152 HB 0.13 0.09 0.14 -0.04 1.89 2.20 1bd0B1 ILE 152 HG12 -0.00 -0.05 -0.08 -0.04 1.49 1.32 1bd0B1 ILE 152 HG13 0.04 0.19 0.01 -0.04 1.21 1.41 1bd0B1 ILE 152 HG23 0.26 -0.00 -0.37 -0.04 0.93 0.78 1bd0B1 ILE 152 HD13 -0.00 -0.03 -0.14 -0.04 0.88 0.66 1bd0B1 GLU 153 H 0.11 0.60 0.04 -0.55 8.60 8.80 1bd0B1 GLU 153 HA 0.11 0.09 0.41 -0.75 4.29 4.15 1bd0B1 GLU 153 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 1bd0B1 GLU 153 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 1bd0B1 GLU 153 HG2 0.08 0.08 0.10 -0.04 2.34 2.56 1bd0B1 GLU 153 HG3 0.05 -0.07 0.01 -0.04 2.34 2.29 1bd0B1 ARG 154 H 0.09 0.22 -0.51 -0.55 8.46 7.71 1bd0B1 ARG 154 HA 0.02 0.01 0.42 -0.75 4.34 4.04 1bd0B1 ARG 154 HB2 0.03 0.05 0.14 -0.04 1.90 2.09 1bd0B1 ARG 154 HB3 0.05 0.06 0.11 -0.04 1.80 1.99 1bd0B1 ARG 154 HG2 -0.01 -0.03 -0.09 -0.04 1.67 1.50 1bd0B1 ARG 154 HG3 -0.02 -0.02 0.09 -0.04 1.67 1.68 1bd0B1 ARG 154 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 1bd0B1 ARG 154 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1bd0B1 HIS 155 H 0.16 0.28 -0.30 -0.55 8.41 8.00 1bd0B1 HIS 155 HA -0.13 0.12 0.68 -0.75 4.63 4.54 1bd0B1 HIS 155 HB2 -0.38 0.10 0.15 -0.04 3.26 3.10 1bd0B1 HIS 155 HB3 -0.30 -0.05 0.18 -0.04 3.20 3.00 1bd0B1 HIS 155 HD2 -0.50 -0.06 0.07 -0.04 6.97 6.44 1bd0B1 HIS 155 HE1 -0.01 -0.10 -0.17 -0.04 7.75 7.42 1bd0B1 PRO 156 HA -0.07 0.12 0.38 -0.51 4.44 4.37 1bd0B1 PRO 156 HB2 -0.33 0.02 -0.04 -0.04 2.28 1.89 1bd0B1 PRO 156 HB3 -0.15 0.01 0.12 -0.04 2.02 1.96 1bd0B1 PRO 156 HG2 -0.17 -0.00 0.05 -0.04 2.03 1.87 1bd0B1 PRO 156 HG3 -0.19 0.02 0.10 -0.04 2.03 1.92 1bd0B1 PRO 156 HD2 -0.78 0.05 0.28 -0.04 3.68 3.18 1bd0B1 PRO 156 HD3 -0.23 0.24 0.28 -0.04 3.65 3.91 1bd0B1 HIS 157 H 0.68 0.04 -0.38 -0.55 8.41 8.20 1bd0B1 HIS 157 HA 0.19 0.26 0.88 -0.75 4.63 5.21 1bd0B1 HIS 157 HB2 0.40 -0.05 -0.14 -0.04 3.26 3.43 1bd0B1 HIS 157 HB3 0.43 0.10 0.03 -0.04 3.20 3.72 1bd0B1 HIS 157 HD2 0.01 -0.02 -0.34 -0.04 6.97 6.57 1bd0B1 HIS 157 HE1 -0.03 0.03 0.02 -0.04 7.75 7.73 1bd0B1 PHE 158 H 0.43 0.47 -0.20 -0.55 8.34 8.50 1bd0B1 PHE 158 HA 0.17 0.11 0.90 -0.75 4.62 5.05 1bd0B1 PHE 158 HB2 0.24 0.25 0.26 -0.04 3.15 3.86 1bd0B1 PHE 158 HB3 0.31 -0.11 0.02 -0.04 3.06 3.24 1bd0B1 PHE 158 HD2 0.11 0.03 -0.34 -0.04 7.28 7.04 1bd0B1 PHE 158 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 1bd0B1 PHE 158 HZ -0.01 -0.06 -0.34 -0.04 7.32 6.87 1bd0B1 VAL 159 H 0.05 0.63 0.32 -0.55 8.24 8.69 1bd0B1 VAL 159 HA 0.12 0.25 0.90 -0.75 4.13 4.65 1bd0B1 VAL 159 HB -0.29 -0.08 -0.04 -0.04 2.12 1.67 1bd0B1 VAL 159 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 1bd0B1 VAL 159 HG23 -0.04 0.03 -0.31 -0.04 0.95 0.58 1bd0B1 LEU 160 H 0.11 0.26 0.03 -0.55 8.37 8.23 1bd0B1 LEU 160 HA 0.14 0.10 0.85 -0.75 4.35 4.69 1bd0B1 LEU 160 HB2 0.11 -0.04 0.05 -0.04 1.64 1.72 1bd0B1 LEU 160 HB3 0.08 0.05 0.20 -0.04 1.64 1.92 1bd0B1 LEU 160 HG 0.03 0.05 -0.08 -0.04 1.64 1.60 1bd0B1 LEU 160 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1bd0B1 LEU 160 HD23 0.05 -0.00 0.01 -0.04 0.89 0.90 1bd0B1 GLU 161 H 0.06 0.22 0.14 -0.55 8.60 8.47 1bd0B1 GLU 161 HA 0.03 0.07 0.45 -0.75 4.29 4.09 1bd0B1 GLU 161 HB2 0.21 -0.04 0.04 -0.04 2.09 2.26 1bd0B1 GLU 161 HB3 -0.11 0.01 -0.04 -0.04 1.99 1.81 1bd0B1 GLU 161 HG2 -0.05 -0.04 -0.13 -0.04 2.34 2.08 1bd0B1 GLU 161 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1bd0B1 GLY 162 H -0.35 0.42 0.19 -0.55 8.43 8.15 1bd0B1 GLY 162 HA2 -0.08 0.25 0.69 -0.51 4.01 4.37 1bd0B1 GLY 162 HA3 -0.35 -0.04 0.32 -0.51 4.01 3.43 1bd0B1 LEU 163 H 0.12 0.66 0.40 -0.55 8.37 9.01 1bd0B1 LEU 163 HA 0.15 0.12 0.76 -0.75 4.35 4.63 1bd0B1 LEU 163 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 1bd0B1 LEU 163 HB3 0.02 0.01 -0.17 -0.04 1.64 1.47 1bd0B1 LEU 163 HG 0.11 -0.01 -0.42 -0.04 1.64 1.28 1bd0B1 LEU 163 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1bd0B1 LEU 163 HD23 -0.09 0.01 0.02 -0.04 0.89 0.78 1bd0B1 TYR 164 H -0.00 0.59 0.35 -0.55 8.29 8.67 1bd0B1 TYR 164 HA -0.20 0.25 0.82 -0.75 4.56 4.67 1bd0B1 TYR 164 HB2 -0.68 0.10 0.03 -0.04 3.06 2.48 1bd0B1 TYR 164 HB3 -1.46 -0.05 -0.31 -0.04 2.98 1.11 1bd0B1 TYR 164 HD2 -0.14 0.05 -0.30 -0.04 7.15 6.71 1bd0B1 TYR 164 HE2 -0.02 0.00 -0.23 -0.04 6.85 6.57 1bd0B1 THR 165 H -0.62 0.43 0.39 -0.55 8.28 7.93 1bd0B1 THR 165 HA -0.58 0.21 0.89 -0.75 4.39 4.16 1bd0B1 THR 165 HB -1.12 0.04 -0.03 -0.04 4.32 3.17 1bd0B1 THR 165 HG23 -1.38 0.01 -0.12 -0.04 1.22 -0.31 1bd0B1 HIS 166 H -0.34 0.17 0.24 -0.55 8.41 7.94 1bd0B1 HIS 166 HA -0.36 0.28 0.93 -0.75 4.63 4.73 1bd0B1 HIS 166 HB2 -0.10 0.07 -0.17 -0.04 3.26 3.02 1bd0B1 HIS 166 HB3 -0.14 -0.09 0.05 -0.04 3.20 2.98 1bd0B1 HIS 166 HD2 -0.01 -0.05 -0.12 -0.04 6.97 6.75 1bd0B1 HIS 166 HE1 0.13 -0.11 0.04 -0.04 7.75 7.77 1bd0B1 PHE 167 H -0.53 0.20 0.18 -0.55 8.34 7.65 1bd0B1 PHE 167 HA -0.10 0.12 0.66 -0.75 4.62 4.54 1bd0B1 PHE 167 HB2 0.00 -0.07 0.14 -0.04 3.15 3.18 1bd0B1 PHE 167 HB3 0.14 -0.14 0.03 -0.04 3.06 3.05 1bd0B1 PHE 167 HD2 -0.03 -0.12 0.05 -0.04 7.28 7.14 1bd0B1 PHE 167 HE2 -0.06 -0.00 -0.27 -0.04 7.38 7.01 1bd0B1 PHE 167 HZ 0.07 0.09 -0.10 -0.04 7.32 7.34 1bd0B1 ALA 168 H 0.26 0.16 0.13 -0.55 8.40 8.40 1bd0B1 ALA 168 HA 0.06 0.22 0.78 -0.75 4.34 4.65 1bd0B1 ALA 168 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 1bd0B1 THR 169 H 0.29 0.03 -0.05 -0.55 8.28 8.00 1bd0B1 THR 169 HA 0.10 0.27 0.91 -0.75 4.39 4.93 1bd0B1 THR 169 HB 0.11 0.06 0.19 -0.04 4.32 4.64 1bd0B1 THR 169 HG23 0.06 0.03 -0.20 -0.04 1.22 1.06 1bd0B1 ALA 170 H 0.20 0.18 -0.18 -0.55 8.40 8.05 1bd0B1 ALA 170 HA 0.05 0.21 0.42 -0.75 4.34 4.27 1bd0B1 ALA 170 HB3 0.22 0.00 0.05 -0.04 1.41 1.65 1bd0B1 ASP 171 H 0.07 0.03 -0.52 -0.55 8.40 7.43 1bd0B1 ASP 171 HA 0.00 0.24 0.66 -0.75 4.63 4.78 1bd0B1 ASP 171 HB2 0.05 -0.03 -0.09 -0.04 2.71 2.59 1bd0B1 ASP 171 HB3 0.08 -0.08 -0.12 -0.04 2.70 2.54 1bd0B1 GLU 172 H 0.03 0.32 -0.35 -0.55 8.60 8.06 1bd0B1 GLU 172 HA 0.01 0.07 0.72 -0.75 4.29 4.34 1bd0B1 GLU 172 HB2 0.05 0.21 0.15 -0.04 2.09 2.46 1bd0B1 GLU 172 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 1bd0B1 GLU 172 HG2 0.02 0.03 -0.05 -0.04 2.34 2.29 1bd0B1 GLU 172 HG3 0.04 -0.16 -0.05 -0.04 2.34 2.13 1bd0B1 VAL 173 H 0.00 0.11 0.07 -0.55 8.24 7.87 1bd0B1 VAL 173 HA -0.01 0.13 0.24 -0.75 4.13 3.73 1bd0B1 VAL 173 HB 0.00 -0.11 0.11 -0.04 2.12 2.08 1bd0B1 VAL 173 HG13 0.00 0.01 -0.12 -0.04 0.97 0.81 1bd0B1 VAL 173 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 1bd0B1 ASN 174 H 0.02 -0.01 -0.22 -0.55 8.53 7.78 1bd0B1 ASN 174 HA 0.02 0.09 0.54 -0.75 4.76 4.66 1bd0B1 ASN 174 HB2 0.02 0.07 0.08 -0.04 2.88 3.02 1bd0B1 ASN 174 HB3 0.03 -0.02 0.11 -0.04 2.79 2.87 1bd0B1 ASN 174 HD21 0.09 -0.11 -0.05 -0.04 7.03 6.91 1bd0B1 ASN 174 HD22 0.07 0.07 -0.03 -0.04 7.74 7.80 1bd0B1 THR 175 H 0.03 0.19 0.18 -0.55 8.28 8.14 1bd0B1 THR 175 HA 0.08 0.23 0.85 -0.75 4.39 4.80 1bd0B1 THR 175 HB -0.02 -0.08 0.17 -0.04 4.32 4.35 1bd0B1 THR 175 HG23 0.00 0.11 -0.07 -0.04 1.22 1.23 1bd0B1 ASP 176 H 0.09 0.15 -0.21 -0.55 8.40 7.89 1bd0B1 ASP 176 HA 0.09 0.16 0.47 -0.75 4.63 4.59 1bd0B1 ASP 176 HB2 0.10 -0.01 0.07 -0.04 2.71 2.83 1bd0B1 ASP 176 HB3 0.09 0.06 0.03 -0.04 2.70 2.84 1bd0B1 TYR 177 H 0.25 0.18 -0.05 -0.55 8.29 8.11 1bd0B1 TYR 177 HA 0.16 0.16 0.56 -0.75 4.56 4.68 1bd0B1 TYR 177 HB2 0.07 0.04 0.08 -0.04 3.06 3.22 1bd0B1 TYR 177 HB3 0.12 -0.01 0.01 -0.04 2.98 3.05 1bd0B1 TYR 177 HD2 0.07 -0.08 -0.06 -0.04 7.15 7.04 1bd0B1 TYR 177 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 1bd0B1 PHE 178 H 0.31 0.13 -0.32 -0.55 8.34 7.90 1bd0B1 PHE 178 HA 0.01 -0.06 0.36 -0.75 4.62 4.17 1bd0B1 PHE 178 HB2 -0.02 0.01 -0.07 -0.04 3.15 3.03 1bd0B1 PHE 178 HB3 -0.05 0.14 0.07 -0.04 3.06 3.17 1bd0B1 PHE 178 HD2 -0.34 -0.07 -0.15 -0.04 7.28 6.68 1bd0B1 PHE 178 HE2 -0.81 -0.02 -0.01 -0.04 7.38 6.50 1bd0B1 PHE 178 HZ -0.20 0.13 0.01 -0.04 7.32 7.22 1bd0B1 SER 179 H 0.16 0.42 -0.30 -0.55 8.46 8.20 1bd0B1 SER 179 HA -0.04 0.05 0.39 -0.75 4.49 4.14 1bd0B1 SER 179 HB2 0.08 0.09 0.25 -0.04 3.95 4.32 1bd0B1 SER 179 HB3 0.04 -0.01 -0.03 -0.04 3.93 3.89 1bd0B1 TYR 180 H 0.10 0.47 -0.04 -0.55 8.29 8.26 1bd0B1 TYR 180 HA -0.06 0.04 0.40 -0.75 4.56 4.19 1bd0B1 TYR 180 HB2 -0.08 -0.00 0.14 -0.04 3.06 3.08 1bd0B1 TYR 180 HB3 -0.24 0.01 0.23 -0.04 2.98 2.94 1bd0B1 TYR 180 HD2 -0.48 -0.01 0.04 -0.04 7.15 6.66 1bd0B1 TYR 180 HE2 -0.15 0.00 0.05 -0.04 6.85 6.71 1bd0B1 GLN 181 H -0.23 0.46 -0.31 -0.55 8.47 7.84 1bd0B1 GLN 181 HA -0.65 0.16 0.51 -0.75 4.36 3.63 1bd0B1 GLN 181 HB2 -0.09 0.11 0.17 -0.04 2.15 2.31 1bd0B1 GLN 181 HB3 -0.02 -0.09 -0.07 -0.04 2.02 1.80 1bd0B1 GLN 181 HG2 -0.27 0.35 0.00 -0.04 2.40 2.44 1bd0B1 GLN 181 HG3 -0.43 0.14 0.07 -0.04 2.39 2.13 1bd0B1 GLN 181 HE21 -0.03 0.20 -0.00 -0.04 6.97 7.10 1bd0B1 GLN 181 HE22 -0.13 -0.06 -0.37 -0.04 7.69 7.09 1bd0B1 TYR 182 H -0.14 0.58 -0.03 -0.55 8.29 8.15 1bd0B1 TYR 182 HA 0.09 -0.00 0.40 -0.75 4.56 4.30 1bd0B1 TYR 182 HB2 -0.58 0.01 0.12 -0.04 3.06 2.57 1bd0B1 TYR 182 HB3 -0.20 0.08 0.14 -0.04 2.98 2.96 1bd0B1 TYR 182 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.01 1bd0B1 TYR 182 HE2 0.22 0.08 -0.03 -0.04 6.85 7.09 1bd0B1 THR 183 H -0.04 0.55 -0.24 -0.55 8.28 8.00 1bd0B1 THR 183 HA 0.02 0.06 0.54 -0.75 4.39 4.26 1bd0B1 THR 183 HB -0.05 0.10 0.13 -0.04 4.32 4.46 1bd0B1 THR 183 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1bd0B1 ARG 184 H -0.33 0.49 -0.09 -0.55 8.46 7.98 1bd0B1 ARG 184 HA -0.20 0.02 0.49 -0.75 4.34 3.90 1bd0B1 ARG 184 HB2 -0.79 0.25 0.28 -0.04 1.90 1.60 1bd0B1 ARG 184 HB3 -0.35 -0.03 0.07 -0.04 1.80 1.45 1bd0B1 ARG 184 HG2 -0.22 -0.03 0.08 -0.04 1.67 1.46 1bd0B1 ARG 184 HG3 -0.33 0.01 0.06 -0.04 1.67 1.36 1bd0B1 ARG 184 HD2 -0.09 0.02 0.04 -0.04 3.22 3.15 1bd0B1 ARG 184 HD3 -0.22 -0.04 0.02 -0.04 3.22 2.94 1bd0B1 PHE 185 H -0.11 0.49 -0.24 -0.55 8.34 7.94 1bd0B1 PHE 185 HA -0.33 -0.00 0.33 -0.75 4.62 3.86 1bd0B1 PHE 185 HB2 -0.33 0.04 0.09 -0.04 3.15 2.91 1bd0B1 PHE 185 HB3 -0.40 0.17 0.10 -0.04 3.06 2.89 1bd0B1 PHE 185 HD2 -0.41 -0.01 -0.07 -0.04 7.28 6.75 1bd0B1 PHE 185 HE2 -0.53 0.00 -0.22 -0.04 7.38 6.58 1bd0B1 PHE 185 HZ -0.35 0.12 -0.08 -0.04 7.32 6.98 1bd0B1 LEU 186 H -0.19 0.40 -0.18 -0.55 8.37 7.85 1bd0B1 LEU 186 HA -0.36 0.03 0.31 -0.75 4.35 3.58 1bd0B1 LEU 186 HB2 -0.09 0.10 0.12 -0.04 1.64 1.73 1bd0B1 LEU 186 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.50 1bd0B1 LEU 186 HG -0.30 0.24 0.12 -0.04 1.64 1.66 1bd0B1 LEU 186 HD13 0.14 -0.02 -0.01 -0.04 0.93 1.00 1bd0B1 LEU 186 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1bd0B1 HIS 187 H -0.10 0.31 -0.51 -0.55 8.41 7.56 1bd0B1 HIS 187 HA -0.18 0.05 0.46 -0.75 4.63 4.21 1bd0B1 HIS 187 HB2 -0.13 0.09 0.14 -0.04 3.26 3.32 1bd0B1 HIS 187 HB3 -0.25 0.11 0.16 -0.04 3.20 3.18 1bd0B1 HIS 187 HD2 -0.00 -0.00 0.00 -0.04 6.97 6.92 1bd0B1 HIS 187 HE1 0.34 -0.05 -0.05 -0.04 7.75 7.95 1bd0B1 MET 188 H -0.39 0.63 0.00 -0.55 8.47 8.17 1bd0B1 MET 188 HA -2.16 -0.01 0.36 -0.75 4.52 1.96 1bd0B1 MET 188 HB2 -0.43 0.09 0.04 -0.04 2.15 1.82 1bd0B1 MET 188 HB3 -0.81 -0.09 -0.03 -0.04 2.03 1.05 1bd0B1 MET 188 HG2 -1.30 -0.09 -0.04 -0.04 2.63 1.16 1bd0B1 MET 188 HG3 -0.52 0.14 0.07 -0.04 2.56 2.20 1bd0B1 MET 188 HE3 0.01 0.03 -0.07 -0.04 2.10 2.03 1bd0B1 LEU 189 H -0.47 0.45 -0.47 -0.55 8.37 7.33 1bd0B1 LEU 189 HA -0.29 0.01 0.40 -0.75 4.35 3.71 1bd0B1 LEU 189 HB2 -0.39 0.17 0.05 -0.04 1.64 1.43 1bd0B1 LEU 189 HB3 -0.30 -0.02 -0.01 -0.04 1.64 1.26 1bd0B1 LEU 189 HG -1.08 0.21 -0.09 -0.04 1.64 0.64 1bd0B1 LEU 189 HD13 -0.97 -0.03 -0.12 -0.04 0.93 -0.23 1bd0B1 LEU 189 HD23 -0.51 -0.02 -0.07 -0.04 0.89 0.25 1bd0B1 GLU 190 H -0.34 0.39 -0.45 -0.55 8.60 7.66 1bd0B1 GLU 190 HA -0.07 0.13 0.45 -0.75 4.29 4.05 1bd0B1 GLU 190 HB2 -0.25 0.27 0.16 -0.04 2.09 2.23 1bd0B1 GLU 190 HB3 -0.05 -0.08 0.13 -0.04 1.99 1.95 1bd0B1 GLU 190 HG2 -0.16 -0.03 0.05 -0.04 2.34 2.16 1bd0B1 GLU 190 HG3 -0.08 -0.05 0.05 -0.04 2.34 2.23 1bd0B1 TRP 191 H -0.01 0.33 -0.77 -0.55 7.97 6.96 1bd0B1 TRP 191 HA -0.02 0.08 0.62 -0.75 4.62 4.54 1bd0B1 TRP 191 HB2 -0.01 0.20 0.01 -0.04 3.23 3.38 1bd0B1 TRP 191 HB3 -0.00 -0.14 0.05 -0.04 3.23 3.10 1bd0B1 TRP 191 HD1 -0.01 0.12 -0.31 -0.04 7.22 6.97 1bd0B1 TRP 191 HE1 0.17 -0.01 -0.09 -0.04 10.20 10.23 1bd0B1 TRP 191 HE3 0.01 0.03 -0.13 -0.04 7.59 7.46 1bd0B1 TRP 191 HZ2 0.06 0.01 -0.04 -0.04 7.44 7.44 1bd0B1 TRP 191 HZ3 0.01 -0.05 -0.58 -0.04 7.13 6.47 1bd0B1 TRP 191 HH2 0.01 0.21 -0.07 -0.04 7.19 7.30 1bd0B1 LEU 192 H 0.08 0.33 -0.23 -0.55 8.37 8.00 1bd0B1 LEU 192 HA 0.09 0.09 0.66 -0.75 4.35 4.43 1bd0B1 LEU 192 HB2 0.01 0.06 -0.15 -0.04 1.64 1.52 1bd0B1 LEU 192 HB3 0.04 0.03 -0.04 -0.04 1.64 1.62 1bd0B1 LEU 192 HG -0.02 0.15 0.07 -0.04 1.64 1.80 1bd0B1 LEU 192 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1bd0B1 LEU 192 HD23 0.11 -0.06 -0.22 -0.04 0.89 0.69 1bd0B1 PRO 193 HA 0.03 0.09 0.45 -0.51 4.44 4.50 1bd0B1 PRO 193 HB2 0.03 0.03 0.01 -0.04 2.28 2.30 1bd0B1 PRO 193 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 1bd0B1 PRO 193 HG2 0.04 -0.03 0.14 -0.04 2.03 2.13 1bd0B1 PRO 193 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 1bd0B1 PRO 193 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 1bd0B1 PRO 193 HD3 0.05 0.16 0.20 -0.04 3.65 4.02 1bd0B1 SER 194 H 0.03 0.15 0.02 -0.55 8.46 8.11 1bd0B1 SER 194 HA 0.02 0.16 0.85 -0.75 4.49 4.77 1bd0B1 SER 194 HB2 0.03 0.07 -0.09 -0.04 3.95 3.91 1bd0B1 SER 194 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 1bd0B1 ARG 195 H 0.01 0.11 0.04 -0.55 8.46 8.07 1bd0B1 ARG 195 HA -0.00 0.08 0.44 -0.75 4.34 4.10 1bd0B1 ARG 195 HB2 0.00 -0.05 0.08 -0.04 1.90 1.89 1bd0B1 ARG 195 HB3 0.01 0.06 -0.09 -0.04 1.80 1.74 1bd0B1 ARG 195 HG2 -0.03 0.05 0.01 -0.04 1.67 1.65 1bd0B1 ARG 195 HG3 -0.04 0.01 -0.03 -0.04 1.67 1.57 1bd0B1 ARG 195 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.14 1bd0B1 ARG 195 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1bd0B1 PRO 196 HA 0.02 0.15 0.53 -0.51 4.44 4.63 1bd0B1 PRO 196 HB2 -0.02 0.12 -0.44 -0.04 2.28 1.89 1bd0B1 PRO 196 HB3 0.01 0.12 -0.06 -0.04 2.02 2.06 1bd0B1 PRO 196 HG2 0.01 0.03 -0.15 -0.04 2.03 1.88 1bd0B1 PRO 196 HG3 0.01 -0.04 -0.19 -0.04 2.03 1.76 1bd0B1 PRO 196 HD2 -0.01 0.03 0.10 -0.04 3.68 3.75 1bd0B1 PRO 196 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 1bd0B1 PRO 197 HA 0.03 0.02 0.41 -0.51 4.44 4.38 1bd0B1 PRO 197 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 1bd0B1 PRO 197 HB3 0.02 -0.02 0.13 -0.04 2.02 2.10 1bd0B1 PRO 197 HG2 0.00 0.09 0.27 -0.04 2.03 2.35 1bd0B1 PRO 197 HG3 0.03 -0.03 0.12 -0.04 2.03 2.11 1bd0B1 PRO 197 HD2 0.02 0.23 0.30 -0.04 3.68 4.18 1bd0B1 PRO 197 HD3 0.03 0.08 0.19 -0.04 3.65 3.91 1bd0B1 LEU 198 H -0.02 0.62 0.07 -0.55 8.37 8.50 1bd0B1 LEU 198 HA 0.06 0.14 0.92 -0.75 4.35 4.72 1bd0B1 LEU 198 HB2 0.01 -0.04 0.00 -0.04 1.64 1.56 1bd0B1 LEU 198 HB3 0.01 -0.07 -0.15 -0.04 1.64 1.39 1bd0B1 LEU 198 HG -0.06 -0.00 -0.14 -0.04 1.64 1.39 1bd0B1 LEU 198 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 1bd0B1 LEU 198 HD23 -0.20 0.02 -0.15 -0.04 0.89 0.52 1bd0B1 VAL 199 H 0.15 0.21 0.22 -0.55 8.24 8.27 1bd0B1 VAL 199 HA 0.12 0.31 1.02 -0.75 4.13 4.83 1bd0B1 VAL 199 HB 0.13 -0.09 0.21 -0.04 2.12 2.32 1bd0B1 VAL 199 HG13 -0.42 -0.01 -0.09 -0.04 0.97 0.41 1bd0B1 VAL 199 HG23 -0.00 0.05 -0.13 -0.04 0.95 0.83 1bd0B1 HIS 200 H 0.08 0.48 0.30 -0.55 8.41 8.73 1bd0B1 HIS 200 HA 0.15 0.28 0.95 -0.75 4.63 5.25 1bd0B1 HIS 200 HB2 0.08 -0.06 -0.05 -0.04 3.26 3.19 1bd0B1 HIS 200 HB3 0.09 0.02 -0.12 -0.04 3.20 3.15 1bd0B1 HIS 200 HD2 0.09 0.01 -0.43 -0.04 6.97 6.60 1bd0B1 HIS 200 HE1 -0.86 -0.03 -0.26 -0.04 7.75 6.55 1bd0B1 CYS 201 H 0.25 0.10 0.27 -0.55 8.50 8.57 1bd0B1 CYS 201 HA -0.23 0.22 0.64 -0.75 4.58 4.47 1bd0B1 CYS 201 HB2 -0.61 -0.11 0.01 -0.04 2.97 2.22 1bd0B1 CYS 201 HB3 -0.41 0.11 -0.21 -0.04 2.97 2.42 1bd0B1 ALA 202 H 0.32 0.13 0.27 -0.55 8.40 8.58 1bd0B1 ALA 202 HA 0.57 0.03 0.89 -0.75 4.34 5.08 1bd0B1 ALA 202 HB3 0.39 0.06 0.02 -0.04 1.41 1.84 1bd0B1 ASN 203 H 0.39 -0.05 0.19 -0.55 8.53 8.51 1bd0B1 ASN 203 HA 0.27 0.55 0.84 -0.75 4.76 5.67 1bd0B1 ASN 203 HB2 0.29 -0.23 0.30 -0.04 2.88 3.20 1bd0B1 ASN 203 HB3 0.41 0.12 0.15 -0.04 2.79 3.42 1bd0B1 ASN 203 HD21 0.17 -0.05 0.03 -0.04 7.03 7.14 1bd0B1 ASN 203 HD22 0.25 0.09 0.08 -0.04 7.74 8.12 1bd0B1 SER 204 H 0.21 0.06 0.22 -0.55 8.46 8.40 1bd0B1 SER 204 HA 0.34 0.20 0.35 -0.75 4.49 4.63 1bd0B1 SER 204 HB2 0.09 -0.06 0.24 -0.04 3.95 4.18 1bd0B1 SER 204 HB3 0.03 0.20 0.01 -0.04 3.93 4.12 1bd0B1 ALA 205 H 0.14 -0.00 -0.05 -0.55 8.40 7.94 1bd0B1 ALA 205 HA 0.00 0.16 0.33 -0.75 4.34 4.08 1bd0B1 ALA 205 HB3 0.06 0.05 -0.11 -0.04 1.41 1.36 1bd0B1 ALA 206 H 0.19 -0.10 -0.14 -0.55 8.40 7.81 1bd0B1 ALA 206 HA 0.03 0.14 0.42 -0.75 4.34 4.17 1bd0B1 ALA 206 HB3 0.45 -0.03 0.10 -0.04 1.41 1.89 1bd0B1 SER 207 H 0.20 0.33 -0.36 -0.55 8.46 8.09 1bd0B1 SER 207 HA 0.17 0.14 0.27 -0.75 4.49 4.31 1bd0B1 SER 207 HB2 0.10 0.06 -0.09 -0.04 3.95 3.99 1bd0B1 SER 207 HB3 0.21 -0.11 -0.09 -0.04 3.93 3.90 1bd0B1 LEU 208 H 0.04 0.36 -0.14 -0.55 8.37 8.08 1bd0B1 LEU 208 HA -0.00 0.13 0.52 -0.75 4.35 4.24 1bd0B1 LEU 208 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.63 1bd0B1 LEU 208 HB3 -0.10 0.01 0.05 -0.04 1.64 1.56 1bd0B1 LEU 208 HG 0.20 -0.02 -0.00 -0.04 1.64 1.78 1bd0B1 LEU 208 HD13 -0.01 -0.06 -0.08 -0.04 0.93 0.74 1bd0B1 LEU 208 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 1bd0B1 ARG 209 H -0.22 0.26 -0.23 -0.55 8.46 7.71 1bd0B1 ARG 209 HA -0.40 0.19 0.61 -0.75 4.34 3.98 1bd0B1 ARG 209 HB2 -0.84 -0.00 0.16 -0.04 1.90 1.18 1bd0B1 ARG 209 HB3 -2.02 -0.07 -0.04 -0.04 1.80 -0.37 1bd0B1 ARG 209 HG2 -0.34 0.09 -0.07 -0.04 1.67 1.31 1bd0B1 ARG 209 HG3 -0.33 -0.05 -0.03 -0.04 1.67 1.22 1bd0B1 ARG 209 HD2 -0.66 -0.02 -0.05 -0.04 3.22 2.45 1bd0B1 ARG 209 HD3 -0.27 0.01 -0.05 -0.04 3.22 2.88 1bd0B1 PHE 210 H -0.30 0.58 -0.03 -0.55 8.34 8.04 1bd0B1 PHE 210 HA -0.02 0.20 0.86 -0.75 4.62 4.90 1bd0B1 PHE 210 HB2 0.03 -0.02 0.25 -0.04 3.15 3.37 1bd0B1 PHE 210 HB3 -0.04 -0.04 0.11 -0.04 3.06 3.05 1bd0B1 PHE 210 HD2 -0.11 0.05 0.01 -0.04 7.28 7.19 1bd0B1 PHE 210 HE2 -0.71 -0.04 -0.03 -0.04 7.38 6.55 1bd0B1 PHE 210 HZ -0.42 0.00 -0.05 -0.04 7.32 6.81 1bd0B1 PRO 211 HA 0.11 0.02 0.41 -0.51 4.44 4.47 1bd0B1 PRO 211 HB2 0.03 0.06 -0.04 -0.04 2.28 2.29 1bd0B1 PRO 211 HB3 0.03 0.26 0.09 -0.04 2.02 2.35 1bd0B1 PRO 211 HG2 0.02 -0.03 -0.04 -0.04 2.03 1.95 1bd0B1 PRO 211 HG3 0.01 0.09 -0.02 -0.04 2.03 2.07 1bd0B1 PRO 211 HD2 0.02 0.07 -0.02 -0.04 3.68 3.71 1bd0B1 PRO 211 HD3 -0.05 0.20 -0.74 -0.04 3.65 3.03 1bd0B1 ASP 212 H 0.09 0.06 -0.48 -0.55 8.40 7.53 1bd0B1 ASP 212 HA 0.03 0.16 0.55 -0.75 4.63 4.63 1bd0B1 ASP 212 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 1bd0B1 ASP 212 HB3 0.03 0.06 0.05 -0.04 2.70 2.80 1bd0B1 ARG 213 H 0.14 0.41 -0.38 -0.55 8.46 8.07 1bd0B1 ARG 213 HA -0.00 0.14 0.83 -0.75 4.34 4.55 1bd0B1 ARG 213 HB2 0.14 -0.01 0.23 -0.04 1.90 2.22 1bd0B1 ARG 213 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.80 1bd0B1 ARG 213 HG2 0.01 -0.08 -0.26 -0.04 1.67 1.30 1bd0B1 ARG 213 HG3 0.08 0.05 0.04 -0.04 1.67 1.80 1bd0B1 ARG 213 HD2 -0.24 0.01 -0.04 -0.04 3.22 2.92 1bd0B1 ARG 213 HD3 -0.16 0.00 -0.04 -0.04 3.22 2.98 1bd0B1 THR 214 H 0.10 0.29 -0.30 -0.55 8.28 7.82 1bd0B1 THR 214 HA 0.43 0.07 0.94 -0.75 4.39 5.07 1bd0B1 THR 214 HB 0.22 -0.05 0.03 -0.04 4.32 4.49 1bd0B1 THR 214 HG23 0.21 -0.04 -0.16 -0.04 1.22 1.19 1bd0B1 PHE 215 H -0.08 0.02 -0.03 -0.55 8.34 7.70 1bd0B1 PHE 215 HA 0.10 0.02 0.33 -0.75 4.62 4.32 1bd0B1 PHE 215 HB2 0.19 0.16 -0.04 -0.04 3.15 3.42 1bd0B1 PHE 215 HB3 0.12 -0.04 0.30 -0.04 3.06 3.39 1bd0B1 PHE 215 HD2 0.14 -0.01 -0.22 -0.04 7.28 7.15 1bd0B1 PHE 215 HE2 0.00 0.01 -0.09 -0.04 7.38 7.26 1bd0B1 PHE 215 HZ -0.27 -0.01 -0.07 -0.04 7.32 6.93 1bd0B1 ASN 216 H 0.34 0.35 0.41 -0.55 8.53 9.09 1bd0B1 ASN 216 HA 0.16 0.15 0.69 -0.75 4.76 5.01 1bd0B1 ASN 216 HB2 0.13 -0.16 0.15 -0.04 2.88 2.96 1bd0B1 ASN 216 HB3 0.13 0.06 0.17 -0.04 2.79 3.12 1bd0B1 ASN 216 HD21 0.14 -0.01 0.04 -0.04 7.03 7.16 1bd0B1 ASN 216 HD22 0.13 0.01 -0.04 -0.04 7.74 7.81 1bd0B1 MET 217 H 0.23 0.30 0.18 -0.55 8.47 8.64 1bd0B1 MET 217 HA 0.12 0.27 0.86 -0.75 4.52 5.01 1bd0B1 MET 217 HB2 -0.06 0.04 -0.29 -0.04 2.15 1.80 1bd0B1 MET 217 HB3 -0.12 -0.11 -0.19 -0.04 2.03 1.56 1bd0B1 MET 217 HG2 -0.12 -0.06 -0.33 -0.04 2.63 2.08 1bd0B1 MET 217 HG3 -0.00 0.06 -0.16 -0.04 2.56 2.41 1bd0B1 MET 217 HE3 -0.73 -0.02 -0.26 -0.04 2.10 1.05 1bd0B1 VAL 218 H 0.07 0.46 0.18 -0.55 8.24 8.39 1bd0B1 VAL 218 HA 0.18 0.09 0.95 -0.75 4.13 4.59 1bd0B1 VAL 218 HB 0.05 0.19 0.07 -0.04 2.12 2.39 1bd0B1 VAL 218 HG13 0.10 -0.04 -0.35 -0.04 0.97 0.63 1bd0B1 VAL 218 HG23 0.14 0.02 -0.12 -0.04 0.95 0.95 1bd0B1 ARG 219 H 0.19 0.60 0.18 -0.55 8.46 8.88 1bd0B1 ARG 219 HA 0.08 0.30 0.86 -0.75 4.34 4.83 1bd0B1 ARG 219 HB2 0.17 -0.03 0.14 -0.04 1.90 2.15 1bd0B1 ARG 219 HB3 0.09 -0.06 -0.04 -0.04 1.80 1.75 1bd0B1 ARG 219 HG2 0.00 0.05 -0.29 -0.04 1.67 1.40 1bd0B1 ARG 219 HG3 0.20 0.01 -0.19 -0.04 1.67 1.64 1bd0B1 ARG 219 HD2 -0.04 -0.03 -0.18 -0.04 3.22 2.94 1bd0B1 ARG 219 HD3 0.07 0.03 -0.22 -0.04 3.22 3.05 1bd0B1 PHE 220 H 0.21 0.57 0.04 -0.55 8.34 8.60 1bd0B1 PHE 220 HA 0.04 -0.08 0.50 -0.75 4.62 4.33 1bd0B1 PHE 220 HB2 -0.00 0.09 -0.11 -0.04 3.15 3.08 1bd0B1 PHE 220 HB3 -0.06 0.01 0.02 -0.04 3.06 2.99 1bd0B1 PHE 220 HD2 -0.03 -0.02 -0.14 -0.04 7.28 7.05 1bd0B1 PHE 220 HE2 -0.02 0.05 -0.26 -0.04 7.38 7.12 1bd0B1 PHE 220 HZ 0.06 0.14 -0.26 -0.04 7.32 7.22 1bd0B1 GLY 221 H -0.06 -0.04 0.16 -0.55 8.43 7.94 1bd0B1 GLY 221 HA2 -0.22 0.38 1.00 -0.51 4.01 4.66 1bd0B1 GLY 221 HA3 0.04 -0.04 0.40 -0.51 4.01 3.90 1bd0B1 ILE 222 H 0.13 0.09 0.17 -0.55 8.25 8.09 1bd0B1 ILE 222 HA 0.10 0.13 0.33 -0.75 4.18 3.99 1bd0B1 ILE 222 HB -0.20 -0.02 0.13 -0.04 1.89 1.76 1bd0B1 ILE 222 HG12 -0.63 0.03 -0.28 -0.04 1.49 0.58 1bd0B1 ILE 222 HG13 -0.21 0.12 -0.26 -0.04 1.21 0.82 1bd0B1 ILE 222 HG23 -0.04 0.01 0.02 -0.04 0.93 0.88 1bd0B1 ILE 222 HD13 -0.49 -0.00 -0.08 -0.04 0.88 0.26 1bd0B1 ALA 223 H -0.32 -0.06 -0.16 -0.55 8.40 7.32 1bd0B1 ALA 223 HA -0.17 0.18 0.36 -0.75 4.34 3.95 1bd0B1 ALA 223 HB3 -0.22 0.02 -0.02 -0.04 1.41 1.16 1bd0B1 MET 224 H -0.90 0.36 -0.42 -0.55 8.47 6.96 1bd0B1 MET 224 HA -0.21 0.11 0.34 -0.75 4.52 4.02 1bd0B1 MET 224 HB2 -0.50 -0.05 -0.07 -0.04 2.15 1.49 1bd0B1 MET 224 HB3 -0.89 0.25 0.03 -0.04 2.03 1.37 1bd0B1 MET 224 HG2 -0.82 -0.02 -0.28 -0.04 2.63 1.47 1bd0B1 MET 224 HG3 -0.23 0.04 0.01 -0.04 2.56 2.34 1bd0B1 MET 224 HE3 -0.48 -0.01 -0.09 -0.04 2.10 1.47 1bd0B1 TYR 225 H -0.41 0.28 -0.27 -0.55 8.29 7.33 1bd0B1 TYR 225 HA -0.23 0.11 0.51 -0.75 4.56 4.20 1bd0B1 TYR 225 HB2 -0.23 0.06 0.07 -0.04 3.06 2.92 1bd0B1 TYR 225 HB3 -0.39 -0.04 0.11 -0.04 2.98 2.61 1bd0B1 TYR 225 HD2 -0.78 -0.07 -0.10 -0.04 7.15 6.16 1bd0B1 TYR 225 HE2 -0.79 -0.07 -0.16 -0.04 6.85 5.80 1bd0B1 GLY 226 H -0.10 0.29 -0.74 -0.55 8.43 7.34 1bd0B1 GLY 226 HA2 0.01 0.04 0.05 -0.51 4.01 3.60 1bd0B1 GLY 226 HA3 0.05 0.21 0.13 -0.51 4.01 3.89 1bd0B1 LEU 227 H -0.04 0.33 -0.14 -0.55 8.37 7.98 1bd0B1 LEU 227 HA -0.01 0.13 0.84 -0.75 4.35 4.55 1bd0B1 LEU 227 HB2 -0.08 0.01 -0.09 -0.04 1.64 1.43 1bd0B1 LEU 227 HB3 -0.07 -0.05 -0.12 -0.04 1.64 1.36 1bd0B1 LEU 227 HG 0.07 0.07 -0.43 -0.04 1.64 1.31 1bd0B1 LEU 227 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 1bd0B1 LEU 227 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1bd0B1 ALA 228 H -0.03 0.12 0.06 -0.55 8.40 8.00 1bd0B1 ALA 228 HA -0.05 0.16 0.40 -0.75 4.34 4.09 1bd0B1 ALA 228 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 1bd0B1 PRO 229 HA 0.07 0.00 0.39 -0.51 4.44 4.39 1bd0B1 PRO 229 HB2 0.06 0.08 -0.01 -0.04 2.28 2.37 1bd0B1 PRO 229 HB3 0.14 -0.11 0.09 -0.04 2.02 2.10 1bd0B1 PRO 229 HG2 0.01 0.11 -0.02 -0.04 2.03 2.10 1bd0B1 PRO 229 HG3 0.02 -0.11 0.05 -0.04 2.03 1.95 1bd0B1 PRO 229 HD2 -0.03 0.17 0.12 -0.04 3.68 3.91 1bd0B1 PRO 229 HD3 -0.05 0.24 0.18 -0.04 3.65 3.98 1bd0B1 SER 230 H 0.02 0.25 -0.32 -0.55 8.46 7.86 1bd0B1 SER 230 HA 0.06 0.15 0.49 -0.75 4.49 4.43 1bd0B1 SER 230 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1bd0B1 SER 230 HB3 0.06 0.03 -0.32 -0.04 3.93 3.67 1bd0B1 PRO 231 HA 0.01 0.11 0.56 -0.51 4.44 4.61 1bd0B1 PRO 231 HB2 0.01 0.06 0.05 -0.04 2.28 2.37 1bd0B1 PRO 231 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1bd0B1 PRO 231 HG2 0.02 0.11 0.10 -0.04 2.03 2.21 1bd0B1 PRO 231 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1bd0B1 PRO 231 HD2 0.02 0.09 0.23 -0.04 3.68 3.99 1bd0B1 PRO 231 HD3 0.04 0.14 0.22 -0.04 3.65 4.01 1bd0B1 GLY 232 H 0.01 0.12 -0.08 -0.55 8.43 7.93 1bd0B1 GLY 232 HA2 -0.00 0.14 0.40 -0.51 4.01 4.04 1bd0B1 GLY 232 HA3 0.00 -0.00 0.31 -0.51 4.01 3.81 1bd0B1 ILE 233 H -0.01 0.11 -0.53 -0.55 8.25 7.27 1bd0B1 ILE 233 HA -0.04 0.23 0.71 -0.75 4.18 4.33 1bd0B1 ILE 233 HB -0.02 0.07 -0.05 -0.04 1.89 1.86 1bd0B1 ILE 233 HG12 -0.09 0.00 -0.01 -0.04 1.49 1.35 1bd0B1 ILE 233 HG13 -0.08 0.06 -0.12 -0.04 1.21 1.03 1bd0B1 ILE 233 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.76 1bd0B1 ILE 233 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.69 1bd0B1 LYS 234 H -0.02 0.20 -0.17 -0.55 8.42 7.88 1bd0B1 LYS 234 HA -0.04 -0.03 0.36 -0.75 4.32 3.86 1bd0B1 LYS 234 HB2 -0.01 0.19 0.16 -0.04 1.87 2.16 1bd0B1 LYS 234 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1bd0B1 LYS 234 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 1bd0B1 LYS 234 HG3 -0.01 -0.02 0.15 -0.04 1.46 1.53 1bd0B1 LYS 234 HD2 0.00 -0.01 0.32 -0.04 1.69 1.96 1bd0B1 LYS 234 HD3 -0.00 0.04 0.11 -0.04 1.68 1.79 1bd0B1 LYS 234 HE2 0.00 0.01 0.04 -0.04 2.99 3.01 1bd0B1 LYS 234 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.86 1bd0B1 PRO 235 HA -0.02 0.15 0.55 -0.51 4.44 4.60 1bd0B1 PRO 235 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 1bd0B1 PRO 235 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1bd0B1 PRO 235 HG2 -0.02 0.08 -0.11 -0.04 2.03 1.93 1bd0B1 PRO 235 HG3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 1bd0B1 PRO 235 HD2 -0.02 0.05 -0.67 -0.04 3.68 3.00 1bd0B1 PRO 235 HD3 -0.01 0.10 -0.02 -0.04 3.65 3.67 1bd0B1 LEU 236 H -0.05 0.64 -0.48 -0.55 8.37 7.92 1bd0B1 LEU 236 HA -0.06 0.16 0.80 -0.75 4.35 4.50 1bd0B1 LEU 236 HB2 -0.10 0.03 0.01 -0.04 1.64 1.54 1bd0B1 LEU 236 HB3 -0.12 -0.03 0.09 -0.04 1.64 1.54 1bd0B1 LEU 236 HG -0.05 -0.06 -0.20 -0.04 1.64 1.29 1bd0B1 LEU 236 HD13 -0.06 -0.05 -0.03 -0.04 0.93 0.75 1bd0B1 LEU 236 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.75 1bd0B1 LEU 237 H -0.07 0.23 -0.10 -0.55 8.37 7.87 1bd0B1 LEU 237 HA -0.14 0.05 0.42 -0.75 4.35 3.93 1bd0B1 LEU 237 HB2 -0.09 0.19 0.16 -0.04 1.64 1.86 1bd0B1 LEU 237 HB3 -0.17 0.10 -0.07 -0.04 1.64 1.45 1bd0B1 LEU 237 HG -0.18 0.00 -0.01 -0.04 1.64 1.41 1bd0B1 LEU 237 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.66 1bd0B1 LEU 237 HD23 -0.08 -0.05 0.01 -0.04 0.89 0.73 1bd0B1 PRO 238 HA -0.01 0.07 0.43 -0.51 4.44 4.42 1bd0B1 PRO 238 HB2 0.14 -0.00 0.01 -0.04 2.28 2.38 1bd0B1 PRO 238 HB3 0.01 0.08 0.16 -0.04 2.02 2.22 1bd0B1 PRO 238 HG2 -0.12 -0.08 0.11 -0.04 2.03 1.90 1bd0B1 PRO 238 HG3 -0.02 0.20 0.19 -0.04 2.03 2.36 1bd0B1 PRO 238 HD2 -0.20 -0.09 0.20 -0.04 3.68 3.55 1bd0B1 PRO 238 HD3 -0.12 0.36 0.19 -0.04 3.65 4.04 1bd0B1 TYR 239 H -0.34 0.13 -0.11 -0.55 8.29 7.41 1bd0B1 TYR 239 HA -0.00 0.20 0.75 -0.75 4.56 4.76 1bd0B1 TYR 239 HB2 0.01 0.03 0.03 -0.04 3.06 3.09 1bd0B1 TYR 239 HB3 -0.00 0.05 -0.16 -0.04 2.98 2.82 1bd0B1 TYR 239 HD2 0.01 0.15 -0.28 -0.04 7.15 6.99 1bd0B1 TYR 239 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.68 1bd0B1 PRO 240 HA 0.02 0.01 0.50 -0.51 4.44 4.45 1bd0B1 PRO 240 HB2 0.07 0.02 -0.07 -0.04 2.28 2.26 1bd0B1 PRO 240 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 1bd0B1 PRO 240 HG2 0.11 0.01 0.06 -0.04 2.03 2.17 1bd0B1 PRO 240 HG3 0.06 0.02 0.05 -0.04 2.03 2.13 1bd0B1 PRO 240 HD2 0.19 0.11 0.18 -0.04 3.68 4.12 1bd0B1 PRO 240 HD3 0.09 0.17 0.13 -0.04 3.65 4.00 1bd0B1 LEU 241 H 0.00 0.08 0.16 -0.55 8.37 8.07 1bd0B1 LEU 241 HA 0.14 0.18 0.68 -0.75 4.35 4.59 1bd0B1 LEU 241 HB2 -0.00 -0.01 -0.08 -0.04 1.64 1.51 1bd0B1 LEU 241 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.54 1bd0B1 LEU 241 HG -0.12 0.07 -0.00 -0.04 1.64 1.55 1bd0B1 LEU 241 HD13 -0.07 -0.05 -0.27 -0.04 0.93 0.50 1bd0B1 LEU 241 HD23 -0.16 0.05 -0.12 -0.04 0.89 0.62 1bd0B1 LYS 242 H 0.10 0.22 0.09 -0.55 8.42 8.28 1bd0B1 LYS 242 HA 0.06 0.11 0.81 -0.75 4.32 4.55 1bd0B1 LYS 242 HB2 0.08 -0.04 0.12 -0.04 1.87 1.99 1bd0B1 LYS 242 HB3 0.06 -0.00 -0.00 -0.04 1.79 1.81 1bd0B1 LYS 242 HG2 0.08 0.05 -0.20 -0.04 1.46 1.34 1bd0B1 LYS 242 HG3 0.10 0.06 0.00 -0.04 1.46 1.58 1bd0B1 LYS 242 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 1bd0B1 LYS 242 HD3 0.06 -0.07 -0.05 -0.04 1.68 1.58 1bd0B1 LYS 242 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1bd0B1 LYS 242 HE3 0.06 0.04 -0.09 -0.04 2.99 2.95 1bd0B1 GLU 243 H 0.06 0.14 0.14 -0.55 8.60 8.40 1bd0B1 GLU 243 HA 0.10 0.12 0.54 -0.75 4.29 4.29 1bd0B1 GLU 243 HB2 0.06 0.02 0.18 -0.04 2.09 2.31 1bd0B1 GLU 243 HB3 0.08 0.00 0.11 -0.04 1.99 2.15 1bd0B1 GLU 243 HG2 0.14 0.03 0.04 -0.04 2.34 2.51 1bd0B1 GLU 243 HG3 0.10 0.07 0.02 -0.04 2.34 2.49 1bd0B1 ALA 244 H 0.19 0.51 0.34 -0.55 8.40 8.89 1bd0B1 ALA 244 HA 0.15 0.08 0.76 -0.75 4.34 4.57 1bd0B1 ALA 244 HB3 0.23 -0.00 0.12 -0.04 1.41 1.72 1bd0B1 PHE 245 H 0.34 0.05 0.04 -0.55 8.34 8.21 1bd0B1 PHE 245 HA 0.03 0.39 1.14 -0.75 4.62 5.42 1bd0B1 PHE 245 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.12 1bd0B1 PHE 245 HB3 0.02 -0.12 0.11 -0.04 3.06 3.03 1bd0B1 PHE 245 HD2 -0.41 -0.08 -0.22 -0.04 7.28 6.53 1bd0B1 PHE 245 HE2 -0.17 0.11 -0.06 -0.04 7.38 7.22 1bd0B1 PHE 245 HZ -0.12 0.04 0.01 -0.04 7.32 7.21 1bd0B1 SER 246 H -0.48 0.60 0.48 -0.55 8.46 8.52 1bd0B1 SER 246 HA -0.08 0.11 0.70 -0.75 4.49 4.47 1bd0B1 SER 246 HB2 -0.15 0.12 0.26 -0.04 3.95 4.14 1bd0B1 SER 246 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 1bd0B1 LEU 247 H -0.53 0.56 0.42 -0.55 8.37 8.27 1bd0B1 LEU 247 HA -0.61 0.25 1.11 -0.75 4.35 4.36 1bd0B1 LEU 247 HB2 -0.08 0.04 -0.13 -0.04 1.64 1.42 1bd0B1 LEU 247 HB3 -0.28 -0.16 0.07 -0.04 1.64 1.23 1bd0B1 LEU 247 HG -0.46 0.03 -0.18 -0.04 1.64 0.98 1bd0B1 LEU 247 HD13 -0.20 0.05 -0.08 -0.04 0.93 0.66 1bd0B1 LEU 247 HD23 -0.24 -0.02 -0.15 -0.04 0.89 0.44 1bd0B1 HIS 248 H -0.84 0.77 0.44 -0.55 8.41 8.24 1bd0B1 HIS 248 HA -0.52 0.07 1.17 -0.75 4.63 4.59 1bd0B1 HIS 248 HB2 -1.97 -0.00 -0.00 -0.04 3.26 1.25 1bd0B1 HIS 248 HB3 -0.58 0.11 0.18 -0.04 3.20 2.87 1bd0B1 HIS 248 HD2 -0.64 0.13 -0.17 -0.04 6.97 6.24 1bd0B1 HIS 248 HE1 -0.09 -0.04 -0.01 -0.04 7.75 7.56 1bd0B1 SER 249 H -0.37 0.75 0.47 -0.55 8.46 8.76 1bd0B1 SER 249 HA -0.27 0.35 0.86 -0.75 4.49 4.67 1bd0B1 SER 249 HB2 -0.32 -0.02 -0.25 -0.04 3.95 3.32 1bd0B1 SER 249 HB3 -0.21 -0.06 -0.07 -0.04 3.93 3.56 1bd0B1 ARG 250 H 0.01 0.29 0.30 -0.55 8.46 8.51 1bd0B1 ARG 250 HA 0.04 0.22 0.84 -0.75 4.34 4.69 1bd0B1 ARG 250 HB2 0.14 -0.06 0.02 -0.04 1.90 1.95 1bd0B1 ARG 250 HB3 0.09 -0.01 -0.05 -0.04 1.80 1.79 1bd0B1 ARG 250 HG2 0.21 0.03 -0.10 -0.04 1.67 1.77 1bd0B1 ARG 250 HG3 0.44 -0.02 -0.38 -0.04 1.67 1.67 1bd0B1 ARG 250 HD2 0.16 -0.08 -0.03 -0.04 3.22 3.23 1bd0B1 ARG 250 HD3 0.11 0.15 0.02 -0.04 3.22 3.46 1bd0B1 LEU 251 H 0.03 0.45 0.16 -0.55 8.37 8.46 1bd0B1 LEU 251 HA 0.02 0.18 0.63 -0.75 4.35 4.43 1bd0B1 LEU 251 HB2 0.02 -0.17 0.22 -0.04 1.64 1.67 1bd0B1 LEU 251 HB3 0.03 0.02 0.06 -0.04 1.64 1.70 1bd0B1 LEU 251 HG 0.00 0.15 -0.02 -0.04 1.64 1.73 1bd0B1 LEU 251 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1bd0B1 LEU 251 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 1bd0B1 VAL 252 H 0.05 0.64 0.49 -0.55 8.24 8.87 1bd0B1 VAL 252 HA 0.06 0.15 0.92 -0.75 4.13 4.50 1bd0B1 VAL 252 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 1bd0B1 VAL 252 HG13 0.05 0.04 -0.05 -0.04 0.97 0.96 1bd0B1 VAL 252 HG23 0.05 0.05 -0.07 -0.04 0.95 0.93 1bd0B1 HIS 253 H 0.10 0.18 0.30 -0.55 8.41 8.45 1bd0B1 HIS 253 HA 0.03 0.11 0.53 -0.75 4.63 4.55 1bd0B1 HIS 253 HB2 0.02 0.11 -0.13 -0.04 3.26 3.22 1bd0B1 HIS 253 HB3 0.02 -0.08 0.03 -0.04 3.20 3.12 1bd0B1 HIS 253 HD2 0.01 -0.04 -0.10 -0.04 6.97 6.80 1bd0B1 HIS 253 HE1 0.04 0.00 0.06 -0.04 7.75 7.80 1bd0B1 VAL 254 H -0.18 0.30 0.22 -0.55 8.24 8.03 1bd0B1 VAL 254 HA -0.04 0.36 1.00 -0.75 4.13 4.71 1bd0B1 VAL 254 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 1bd0B1 VAL 254 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.04 1bd0B1 VAL 254 HG23 0.01 0.04 -0.23 -0.04 0.95 0.73 1bd0B1 LYS 255 H 0.06 0.58 0.37 -0.55 8.42 8.88 1bd0B1 LYS 255 HA 0.05 0.10 0.63 -0.75 4.32 4.34 1bd0B1 LYS 255 HB2 -0.09 0.02 0.07 -0.04 1.87 1.83 1bd0B1 LYS 255 HB3 -0.25 0.08 -0.12 -0.04 1.79 1.46 1bd0B1 LYS 255 HG2 -0.15 0.02 -0.13 -0.04 1.46 1.15 1bd0B1 LYS 255 HG3 -0.08 -0.03 -0.22 -0.04 1.46 1.09 1bd0B1 LYS 255 HD2 -0.02 0.03 -0.12 -0.04 1.69 1.54 1bd0B1 LYS 255 HD3 0.03 -0.00 -0.10 -0.04 1.68 1.56 1bd0B1 LYS 255 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.81 1bd0B1 LYS 255 HE3 0.03 -0.00 -0.08 -0.04 2.99 2.90 1bd0B1 LYS 256 H -0.33 0.18 0.16 -0.55 8.42 7.87 1bd0B1 LYS 256 HA -0.75 0.26 1.07 -0.75 4.32 4.15 1bd0B1 LYS 256 HB2 -2.38 -0.05 -0.01 -0.04 1.87 -0.62 1bd0B1 LYS 256 HB3 -0.69 -0.03 0.11 -0.04 1.79 1.14 1bd0B1 LYS 256 HG2 -0.58 0.15 -0.22 -0.04 1.46 0.77 1bd0B1 LYS 256 HG3 -1.44 -0.02 -0.26 -0.04 1.46 -0.30 1bd0B1 LYS 256 HD2 -0.37 0.02 -0.12 -0.04 1.69 1.17 1bd0B1 LYS 256 HD3 -0.72 -0.03 -0.08 -0.04 1.68 0.80 1bd0B1 LYS 256 HE2 -0.34 -0.03 -0.05 -0.04 2.99 2.53 1bd0B1 LYS 256 HE3 -0.23 0.01 -0.10 -0.04 2.99 2.64 1bd0B1 LEU 257 H -0.26 0.76 0.37 -0.55 8.37 8.70 1bd0B1 LEU 257 HA -0.12 0.11 0.77 -0.75 4.35 4.36 1bd0B1 LEU 257 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 1bd0B1 LEU 257 HB3 -0.04 0.07 0.05 -0.04 1.64 1.67 1bd0B1 LEU 257 HG -0.03 0.00 -0.10 -0.04 1.64 1.47 1bd0B1 LEU 257 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 1bd0B1 LEU 257 HD23 -0.05 -0.02 -0.20 -0.04 0.89 0.59 1bd0B1 GLN 258 H -0.07 0.13 0.17 -0.55 8.47 8.15 1bd0B1 GLN 258 HA -0.09 0.13 0.76 -0.75 4.36 4.42 1bd0B1 GLN 258 HB2 -0.05 -0.02 0.02 -0.04 2.15 2.07 1bd0B1 GLN 258 HB3 -0.05 0.07 0.06 -0.04 2.02 2.06 1bd0B1 GLN 258 HG2 -0.09 -0.03 -0.15 -0.04 2.40 2.09 1bd0B1 GLN 258 HG3 -0.06 -0.00 -0.01 -0.04 2.39 2.28 1bd0B1 GLN 258 HE21 -0.10 -0.03 -0.05 -0.04 6.97 6.75 1bd0B1 GLN 258 HE22 -0.15 0.08 -0.33 -0.04 7.69 7.24 1bd0B1 PRO 259 HA -0.05 0.25 0.17 -0.51 4.44 4.30 1bd0B1 PRO 259 HB2 -0.03 0.04 -0.11 -0.04 2.28 2.14 1bd0B1 PRO 259 HB3 -0.03 0.16 -0.43 -0.04 2.02 1.67 1bd0B1 PRO 259 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1bd0B1 PRO 259 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1bd0B1 PRO 259 HD2 -0.05 0.08 0.16 -0.04 3.68 3.83 1bd0B1 PRO 259 HD3 -0.05 0.03 -0.06 -0.04 3.65 3.53 1bd0B1 GLY 260 H -0.06 0.64 0.22 -0.55 8.43 8.68 1bd0B1 GLY 260 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 1bd0B1 GLY 260 HA3 -0.03 0.14 0.71 -0.51 4.01 4.31 1bd0B1 GLU 261 H -0.04 0.46 -0.16 -0.55 8.60 8.31 1bd0B1 GLU 261 HA -0.01 0.04 0.56 -0.75 4.29 4.13 1bd0B1 GLU 261 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 1bd0B1 GLU 261 HB3 -0.01 0.03 0.02 -0.04 1.99 2.00 1bd0B1 GLU 261 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 1bd0B1 GLU 261 HG3 -0.04 0.08 0.02 -0.04 2.34 2.36 1bd0B1 LYS 262 H 0.00 0.10 0.21 -0.55 8.42 8.18 1bd0B1 LYS 262 HA 0.04 0.29 1.00 -0.75 4.32 4.90 1bd0B1 LYS 262 HB2 0.01 -0.07 0.12 -0.04 1.87 1.90 1bd0B1 LYS 262 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 1bd0B1 LYS 262 HG2 0.01 0.11 -0.03 -0.04 1.46 1.51 1bd0B1 LYS 262 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.24 1bd0B1 LYS 262 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 1bd0B1 LYS 262 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1bd0B1 LYS 262 HE2 -0.02 0.19 -0.00 -0.04 2.99 3.11 1bd0B1 LYS 262 HE3 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1bd0B1 VAL 263 H 0.16 0.48 0.21 -0.55 8.24 8.53 1bd0B1 VAL 263 HA 0.03 0.14 0.99 -0.75 4.13 4.54 1bd0B1 VAL 263 HB 0.14 -0.04 -0.10 -0.04 2.12 2.08 1bd0B1 VAL 263 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.70 1bd0B1 VAL 263 HG23 0.11 0.02 -0.31 -0.04 0.95 0.73 1bd0B1 SER 264 H -0.05 0.13 0.10 -0.55 8.46 8.10 1bd0B1 SER 264 HA -0.20 0.03 0.34 -0.75 4.49 3.91 1bd0B1 SER 264 HB2 -0.05 0.08 -0.16 -0.04 3.95 3.77 1bd0B1 SER 264 HB3 -0.00 -0.14 0.21 -0.04 3.93 3.96 1bd0B1 TYR 265 H -0.20 0.16 0.17 -0.55 8.29 7.86 1bd0B1 TYR 265 HA 0.03 0.03 0.42 -0.75 4.56 4.29 1bd0B1 TYR 265 HB2 0.04 0.01 0.13 -0.04 3.06 3.21 1bd0B1 TYR 265 HB3 0.04 0.06 0.00 -0.04 2.98 3.04 1bd0B1 TYR 265 HD2 0.05 0.03 0.02 -0.04 7.15 7.21 1bd0B1 TYR 265 HE2 0.05 -0.02 0.02 -0.04 6.85 6.86 1bd0B1 GLY 266 H 0.19 0.15 0.17 -0.55 8.43 8.39 1bd0B1 GLY 266 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 1bd0B1 GLY 266 HA3 0.09 0.08 0.40 -0.51 4.01 4.06 1bd0B1 ALA 267 H 0.08 0.26 -0.67 -0.55 8.40 7.52 1bd0B1 ALA 267 HA 0.06 0.11 0.18 -0.75 4.34 3.94 1bd0B1 ALA 267 HB3 0.04 0.02 -0.03 -0.04 1.41 1.39 1bd0B1 THR 268 H 0.09 0.20 -0.21 -0.55 8.28 7.81 1bd0B1 THR 268 HA 0.07 0.16 0.46 -0.75 4.39 4.32 1bd0B1 THR 268 HB 0.09 -0.01 0.10 -0.04 4.32 4.47 1bd0B1 THR 268 HG23 0.07 0.04 -0.02 -0.04 1.22 1.28 1bd0B1 TYR 269 H 0.15 0.11 -0.35 -0.55 8.29 7.64 1bd0B1 TYR 269 HA 0.03 0.22 0.93 -0.75 4.56 4.99 1bd0B1 TYR 269 HB2 0.02 -0.04 -0.08 -0.04 3.06 2.92 1bd0B1 TYR 269 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 1bd0B1 TYR 269 HD2 0.02 -0.03 -0.19 -0.04 7.15 6.91 1bd0B1 TYR 269 HE2 0.02 0.00 -0.17 -0.04 6.85 6.66 1bd0B1 THR 270 H -0.65 0.26 0.09 -0.55 8.28 7.43 1bd0B1 THR 270 HA -0.18 0.26 0.80 -0.75 4.39 4.52 1bd0B1 THR 270 HB -0.19 -0.03 -0.07 -0.04 4.32 3.98 1bd0B1 THR 270 HG23 -0.09 0.03 -0.22 -0.04 1.22 0.89 1bd0B1 ALA 271 H -0.12 0.63 0.13 -0.55 8.40 8.49 1bd0B1 ALA 271 HA -0.12 0.04 0.49 -0.75 4.34 3.99 1bd0B1 ALA 271 HB3 0.01 0.07 -0.01 -0.04 1.41 1.44 1bd0B1 GLN 272 H -0.08 0.18 0.21 -0.55 8.47 8.23 1bd0B1 GLN 272 HA -0.07 0.10 0.58 -0.75 4.36 4.22 1bd0B1 GLN 272 HB2 -0.04 0.01 0.14 -0.04 2.15 2.22 1bd0B1 GLN 272 HB3 -0.02 0.00 0.01 -0.04 2.02 1.96 1bd0B1 GLN 272 HG2 -0.06 0.03 0.02 -0.04 2.40 2.35 1bd0B1 GLN 272 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 1bd0B1 GLN 272 HE21 -0.10 -0.03 -0.22 -0.04 6.97 6.58 1bd0B1 GLN 272 HE22 -0.16 0.16 -0.21 -0.04 7.69 7.44 1bd0B1 THR 273 H -0.01 0.15 -0.12 -0.55 8.28 7.75 1bd0B1 THR 273 HA -0.02 0.16 0.65 -0.75 4.39 4.42 1bd0B1 THR 273 HB -0.00 0.01 0.07 -0.04 4.32 4.36 1bd0B1 THR 273 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1bd0B1 GLU 274 H -0.03 0.11 0.11 -0.55 8.60 8.25 1bd0B1 GLU 274 HA -0.10 0.29 0.55 -0.75 4.29 4.28 1bd0B1 GLU 274 HB2 -0.08 -0.02 0.17 -0.04 2.09 2.11 1bd0B1 GLU 274 HB3 -0.05 -0.06 0.21 -0.04 1.99 2.05 1bd0B1 GLU 274 HG2 -0.12 -0.03 -0.23 -0.04 2.34 1.91 1bd0B1 GLU 274 HG3 -0.24 0.11 -0.09 -0.04 2.34 2.07 1bd0B1 GLU 275 H -0.14 0.33 0.29 -0.55 8.60 8.53 1bd0B1 GLU 275 HA -0.03 0.18 0.81 -0.75 4.29 4.49 1bd0B1 GLU 275 HB2 0.07 0.07 0.01 -0.04 2.09 2.19 1bd0B1 GLU 275 HB3 0.04 0.02 -0.22 -0.04 1.99 1.79 1bd0B1 GLU 275 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1bd0B1 GLU 275 HG3 0.04 -0.05 -0.23 -0.04 2.34 2.06 1bd0B1 TRP 276 H 0.24 0.26 0.11 -0.55 7.97 8.04 1bd0B1 TRP 276 HA -0.02 0.19 0.89 -0.75 4.62 4.92 1bd0B1 TRP 276 HB2 -0.01 0.07 -0.05 -0.04 3.23 3.20 1bd0B1 TRP 276 HB3 -0.02 0.01 -0.17 -0.04 3.23 3.01 1bd0B1 TRP 276 HD1 -0.00 0.09 -0.09 -0.04 7.22 7.18 1bd0B1 TRP 276 HE1 -0.00 0.03 -0.07 -0.04 10.20 10.12 1bd0B1 TRP 276 HE3 -0.04 0.03 -0.26 -0.04 7.59 7.28 1bd0B1 TRP 276 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 1bd0B1 TRP 276 HZ3 -0.03 0.01 -0.16 -0.04 7.13 6.91 1bd0B1 TRP 276 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 1bd0B1 ILE 277 H 0.08 0.83 0.46 -0.55 8.25 9.07 1bd0B1 ILE 277 HA 0.05 0.29 1.13 -0.75 4.18 4.89 1bd0B1 ILE 277 HB -0.01 -0.05 0.06 -0.04 1.89 1.84 1bd0B1 ILE 277 HG12 -0.01 0.00 -0.24 -0.04 1.49 1.20 1bd0B1 ILE 277 HG13 0.01 -0.03 -0.14 -0.04 1.21 1.01 1bd0B1 ILE 277 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 1bd0B1 ILE 277 HD13 0.02 0.04 -0.23 -0.04 0.88 0.67 1bd0B1 GLY 278 H 0.02 0.69 0.39 -0.55 8.43 8.98 1bd0B1 GLY 278 HA2 0.01 0.30 1.18 -0.51 4.01 4.99 1bd0B1 GLY 278 HA3 0.02 0.00 0.36 -0.51 4.01 3.88 1bd0B1 THR 279 H 0.04 0.58 0.40 -0.55 8.28 8.75 1bd0B1 THR 279 HA 0.01 0.29 1.12 -0.75 4.39 5.06 1bd0B1 THR 279 HB 0.11 -0.09 0.12 -0.04 4.32 4.42 1bd0B1 THR 279 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1bd0B1 ILE 280 H -0.01 0.62 0.37 -0.55 8.25 8.68 1bd0B1 ILE 280 HA -0.00 0.30 1.16 -0.75 4.18 4.88 1bd0B1 ILE 280 HB -0.09 0.03 -0.03 -0.04 1.89 1.75 1bd0B1 ILE 280 HG12 -0.04 0.08 -0.04 -0.04 1.49 1.44 1bd0B1 ILE 280 HG13 -0.07 -0.10 0.01 -0.04 1.21 1.01 1bd0B1 ILE 280 HG23 -0.04 0.01 -0.36 -0.04 0.93 0.49 1bd0B1 ILE 280 HD13 -0.17 0.00 -0.21 -0.04 0.88 0.46 1bd0B1 PRO 281 HA -0.02 0.18 0.73 -0.51 4.44 4.83 1bd0B1 PRO 281 HB2 0.02 0.00 0.22 -0.04 2.28 2.48 1bd0B1 PRO 281 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1bd0B1 PRO 281 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 1bd0B1 PRO 281 HG3 0.05 -0.02 0.10 -0.04 2.03 2.12 1bd0B1 PRO 281 HD2 -0.02 0.07 0.26 -0.04 3.68 3.95 1bd0B1 PRO 281 HD3 0.02 0.18 0.32 -0.04 3.65 4.13 1bd0B1 ILE 282 H -0.06 0.38 -0.13 -0.55 8.25 7.89 1bd0B1 ILE 282 HA -0.07 0.11 0.56 -0.75 4.18 4.02 1bd0B1 ILE 282 HB -0.21 0.04 -0.27 -0.04 1.89 1.41 1bd0B1 ILE 282 HG12 -0.07 -0.00 -0.13 -0.04 1.49 1.25 1bd0B1 ILE 282 HG13 -0.12 0.03 0.02 -0.04 1.21 1.10 1bd0B1 ILE 282 HG23 -0.36 -0.02 -0.28 -0.04 0.93 0.23 1bd0B1 ILE 282 HD13 -0.42 0.01 -0.17 -0.04 0.88 0.26 1bd0B1 GLY 283 H -0.01 0.17 -0.00 -0.55 8.43 8.04 1bd0B1 GLY 283 HA2 0.13 0.23 0.44 -0.51 4.01 4.31 1bd0B1 GLY 283 HA3 -0.06 -0.03 -0.25 -0.51 4.01 3.16 1bd0B1 TYR 284 H -0.04 0.45 0.06 -0.55 8.29 8.21 1bd0B1 TYR 284 HA 0.09 0.02 -0.11 -0.75 4.56 3.81 1bd0B1 TYR 284 HB2 0.02 -0.05 -0.04 -0.04 3.06 2.95 1bd0B1 TYR 284 HB3 0.03 0.04 -0.04 -0.04 2.98 2.96 1bd0B1 TYR 284 HD2 0.04 0.10 -0.28 -0.04 7.15 6.97 1bd0B1 TYR 284 HE2 0.05 0.05 -0.03 -0.04 6.85 6.88 1bd0B1 ALA 285 H -0.24 0.55 -0.07 -0.55 8.40 8.10 1bd0B1 ALA 285 HA 0.11 0.07 0.48 -0.75 4.34 4.25 1bd0B1 ALA 285 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 1bd0B1 ASP 286 H 0.04 0.37 -0.55 -0.55 8.40 7.71 1bd0B1 ASP 286 HA -0.06 0.09 0.78 -0.75 4.63 4.69 1bd0B1 ASP 286 HB2 0.04 0.17 0.11 -0.04 2.71 2.99 1bd0B1 ASP 286 HB3 -0.02 0.04 0.10 -0.04 2.70 2.77 1bd0B1 GLY 287 H 0.11 0.37 -0.29 -0.55 8.43 8.07 1bd0B1 GLY 287 HA2 0.08 0.04 0.27 -0.51 4.01 3.89 1bd0B1 GLY 287 HA3 0.09 0.26 0.60 -0.51 4.01 4.45 1bd0B1 TRP 288 H 0.27 0.25 -0.30 -0.55 7.97 7.65 1bd0B1 TRP 288 HA -0.03 0.13 0.47 -0.75 4.62 4.43 1bd0B1 TRP 288 HB2 -0.03 0.01 -0.18 -0.04 3.23 2.99 1bd0B1 TRP 288 HB3 -0.01 -0.09 -0.25 -0.04 3.23 2.84 1bd0B1 TRP 288 HD1 -0.01 -0.03 -0.25 -0.04 7.22 6.89 1bd0B1 TRP 288 HE1 0.00 0.05 -0.20 -0.04 10.20 10.01 1bd0B1 TRP 288 HE3 -0.05 0.03 -0.22 -0.04 7.59 7.30 1bd0B1 TRP 288 HZ2 0.16 0.05 -0.14 -0.04 7.44 7.47 1bd0B1 TRP 288 HZ3 -0.06 -0.02 -0.16 -0.04 7.13 6.84 1bd0B1 TRP 288 HH2 0.03 0.10 -0.09 -0.04 7.19 7.19 1bd0B1 LEU 289 H -0.14 0.40 -0.17 -0.55 8.37 7.91 1bd0B1 LEU 289 HA 0.04 -0.01 0.24 -0.75 4.35 3.88 1bd0B1 LEU 289 HB2 -0.19 0.01 -0.01 -0.04 1.64 1.41 1bd0B1 LEU 289 HB3 -0.10 -0.09 0.06 -0.04 1.64 1.47 1bd0B1 LEU 289 HG -0.09 0.23 0.02 -0.04 1.64 1.76 1bd0B1 LEU 289 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 1bd0B1 LEU 289 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1bd0B1 ARG 290 H -0.07 0.14 0.14 -0.55 8.46 8.12 1bd0B1 ARG 290 HA 0.03 0.12 0.44 -0.75 4.34 4.17 1bd0B1 ARG 290 HB2 -0.11 -0.01 0.12 -0.04 1.90 1.85 1bd0B1 ARG 290 HB3 -0.03 0.01 0.10 -0.04 1.80 1.84 1bd0B1 ARG 290 HG2 0.11 0.25 0.12 -0.04 1.67 2.10 1bd0B1 ARG 290 HG3 -0.20 -0.08 0.08 -0.04 1.67 1.43 1bd0B1 ARG 290 HD2 -0.67 -0.03 0.02 -0.04 3.22 2.50 1bd0B1 ARG 290 HD3 -0.28 -0.01 0.04 -0.04 3.22 2.92 1bd0B1 ARG 291 H -0.10 0.04 -0.35 -0.55 8.46 7.50 1bd0B1 ARG 291 HA -0.03 0.08 0.38 -0.75 4.34 4.02 1bd0B1 ARG 291 HB2 -0.08 -0.05 0.06 -0.04 1.90 1.78 1bd0B1 ARG 291 HB3 -0.11 0.02 -0.08 -0.04 1.80 1.58 1bd0B1 ARG 291 HG2 -0.08 0.10 -0.02 -0.04 1.67 1.63 1bd0B1 ARG 291 HG3 -0.06 -0.03 0.09 -0.04 1.67 1.64 1bd0B1 ARG 291 HD2 -0.08 -0.07 0.02 -0.04 3.22 3.04 1bd0B1 ARG 291 HD3 -0.09 0.19 0.01 -0.04 3.22 3.28 1bd0B1 LEU 292 H -0.20 0.44 -0.61 -0.55 8.37 7.45 1bd0B1 LEU 292 HA -0.08 0.16 0.61 -0.75 4.35 4.28 1bd0B1 LEU 292 HB2 -0.73 0.19 -0.09 -0.04 1.64 0.97 1bd0B1 LEU 292 HB3 -0.59 -0.03 0.04 -0.04 1.64 1.01 1bd0B1 LEU 292 HG -0.50 -0.08 -0.25 -0.04 1.64 0.78 1bd0B1 LEU 292 HD13 -1.68 0.00 -0.11 -0.04 0.93 -0.90 1bd0B1 LEU 292 HD23 -1.08 0.01 -0.04 -0.04 0.89 -0.25 1bd0B1 GLN 293 H -0.02 0.30 -0.37 -0.55 8.47 7.83 1bd0B1 GLN 293 HA -0.07 0.03 0.26 -0.75 4.36 3.83 1bd0B1 GLN 293 HB2 -0.07 0.01 0.15 -0.04 2.15 2.19 1bd0B1 GLN 293 HB3 -0.13 -0.05 0.04 -0.04 2.02 1.83 1bd0B1 GLN 293 HG2 -0.84 0.01 -0.31 -0.04 2.40 1.22 1bd0B1 GLN 293 HG3 -0.23 0.27 -0.10 -0.04 2.39 2.29 1bd0B1 GLN 293 HE21 0.03 -0.06 -0.20 -0.04 6.97 6.70 1bd0B1 GLN 293 HE22 -0.12 -0.04 -0.17 -0.04 7.69 7.32 1bd0B1 HIS 294 H 0.20 0.08 -0.27 -0.55 8.41 7.88 1bd0B1 HIS 294 HA -0.01 0.37 0.92 -0.75 4.63 5.16 1bd0B1 HIS 294 HB2 0.20 -0.01 0.05 -0.04 3.26 3.46 1bd0B1 HIS 294 HB3 0.09 -0.02 0.18 -0.04 3.20 3.40 1bd0B1 HIS 294 HD2 0.05 0.02 0.01 -0.04 6.97 7.01 1bd0B1 HIS 294 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.68 1bd0B1 PHE 295 H -0.01 0.57 -0.31 -0.55 8.34 8.04 1bd0B1 PHE 295 HA -0.26 0.02 0.51 -0.75 4.62 4.14 1bd0B1 PHE 295 HB2 -0.78 -0.05 0.11 -0.04 3.15 2.38 1bd0B1 PHE 295 HB3 -0.16 0.05 -0.02 -0.04 3.06 2.88 1bd0B1 PHE 295 HD2 -0.15 -0.00 -0.05 -0.04 7.28 7.03 1bd0B1 PHE 295 HE2 0.13 0.06 -0.01 -0.04 7.38 7.52 1bd0B1 PHE 295 HZ 0.06 -0.16 -0.18 -0.04 7.32 7.00 1bd0B1 HIS 296 H -0.97 0.11 0.16 -0.55 8.41 7.17 1bd0B1 HIS 296 HA -0.11 0.27 0.84 -0.75 4.63 4.87 1bd0B1 HIS 296 HB2 -0.36 -0.06 0.06 -0.04 3.26 2.85 1bd0B1 HIS 296 HB3 -0.17 0.00 -0.10 -0.04 3.20 2.90 1bd0B1 HIS 296 HD2 -0.04 -0.02 -0.43 -0.04 6.97 6.43 1bd0B1 HIS 296 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1bd0B1 VAL 297 H 0.01 0.70 0.27 -0.55 8.24 8.67 1bd0B1 VAL 297 HA 0.03 0.22 0.84 -0.75 4.13 4.46 1bd0B1 VAL 297 HB -0.05 -0.03 -0.11 -0.04 2.12 1.89 1bd0B1 VAL 297 HG13 0.09 0.00 -0.23 -0.04 0.97 0.79 1bd0B1 VAL 297 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.72 1bd0B1 LEU 298 H -0.03 0.61 0.18 -0.55 8.37 8.58 1bd0B1 LEU 298 HA -0.02 0.33 0.82 -0.75 4.35 4.73 1bd0B1 LEU 298 HB2 -0.02 -0.04 0.03 -0.04 1.64 1.58 1bd0B1 LEU 298 HB3 -0.01 -0.09 -0.16 -0.04 1.64 1.33 1bd0B1 LEU 298 HG -0.01 0.07 -0.27 -0.04 1.64 1.38 1bd0B1 LEU 298 HD13 -0.00 -0.03 -0.41 -0.04 0.93 0.45 1bd0B1 LEU 298 HD23 -0.03 0.02 -0.41 -0.04 0.89 0.44 1bd0B1 VAL 299 H -0.01 0.80 0.18 -0.55 8.24 8.66 1bd0B1 VAL 299 HA -0.02 0.23 0.76 -0.75 4.13 4.35 1bd0B1 VAL 299 HB -0.02 0.01 -0.25 -0.04 2.12 1.82 1bd0B1 VAL 299 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.86 1bd0B1 VAL 299 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 1bd0B1 ASP 300 H -0.01 0.27 0.12 -0.55 8.40 8.24 1bd0B1 ASP 300 HA -0.01 0.03 0.32 -0.75 4.63 4.21 1bd0B1 ASP 300 HB2 -0.03 -0.03 -0.19 -0.04 2.71 2.42 1bd0B1 ASP 300 HB3 -0.02 0.22 0.11 -0.04 2.70 2.96 1bd0B1 GLY 301 H -0.01 0.04 -0.28 -0.55 8.43 7.64 1bd0B1 GLY 301 HA2 -0.01 0.00 0.09 -0.51 4.01 3.59 1bd0B1 GLY 301 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 1bd0B1 GLN 302 H -0.01 0.32 -0.53 -0.55 8.47 7.70 1bd0B1 GLN 302 HA -0.02 0.14 0.94 -0.75 4.36 4.67 1bd0B1 GLN 302 HB2 -0.01 0.10 -0.02 -0.04 2.15 2.18 1bd0B1 GLN 302 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 1bd0B1 GLN 302 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.26 1bd0B1 GLN 302 HG3 -0.01 0.02 -0.51 -0.04 2.39 1.85 1bd0B1 GLN 302 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1bd0B1 GLN 302 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1bd0B1 LYS 303 H -0.04 0.10 0.14 -0.55 8.42 8.06 1bd0B1 LYS 303 HA -0.01 0.31 0.60 -0.75 4.32 4.46 1bd0B1 LYS 303 HB2 -0.13 -0.02 0.09 -0.04 1.87 1.78 1bd0B1 LYS 303 HB3 -0.15 0.01 -0.03 -0.04 1.79 1.58 1bd0B1 LYS 303 HG2 -0.07 -0.05 -0.08 -0.04 1.46 1.22 1bd0B1 LYS 303 HG3 -0.11 -0.01 0.04 -0.04 1.46 1.34 1bd0B1 LYS 303 HD2 -0.14 -0.02 -0.03 -0.04 1.69 1.46 1bd0B1 LYS 303 HD3 -0.28 0.01 -0.05 -0.04 1.68 1.32 1bd0B1 LYS 303 HE2 -0.15 0.02 -0.13 -0.04 2.99 2.70 1bd0B1 LYS 303 HE3 -0.08 0.07 -0.26 -0.04 2.99 2.68 1bd0B1 ALA 304 H 0.06 0.58 0.30 -0.55 8.40 8.79 1bd0B1 ALA 304 HA 0.09 0.23 0.84 -0.75 4.34 4.75 1bd0B1 ALA 304 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 1bd0B1 PRO 305 HA -0.41 0.22 0.59 -0.51 4.44 4.34 1bd0B1 PRO 305 HB2 -0.16 0.13 -0.08 -0.04 2.28 2.12 1bd0B1 PRO 305 HB3 -0.49 0.01 0.01 -0.04 2.02 1.50 1bd0B1 PRO 305 HG2 -0.02 -0.07 0.06 -0.04 2.03 1.95 1bd0B1 PRO 305 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 1bd0B1 PRO 305 HD2 0.05 0.27 0.28 -0.04 3.68 4.24 1bd0B1 PRO 305 HD3 0.18 0.14 0.11 -0.04 3.65 4.04 1bd0B1 ILE 306 H -0.14 0.70 0.26 -0.55 8.25 8.51 1bd0B1 ILE 306 HA -0.05 0.03 0.70 -0.75 4.18 4.11 1bd0B1 ILE 306 HB -0.01 0.15 0.17 -0.04 1.89 2.16 1bd0B1 ILE 306 HG12 0.13 -0.08 -0.13 -0.04 1.49 1.36 1bd0B1 ILE 306 HG13 0.09 -0.01 -0.11 -0.04 1.21 1.13 1bd0B1 ILE 306 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1bd0B1 ILE 306 HD13 0.46 -0.04 -0.18 -0.04 0.88 1.08 1bd0B1 VAL 307 H -0.15 0.69 0.34 -0.55 8.24 8.58 1bd0B1 VAL 307 HA -0.33 0.13 0.89 -0.75 4.13 4.07 1bd0B1 VAL 307 HB -0.33 -0.03 -0.14 -0.04 2.12 1.57 1bd0B1 VAL 307 HG13 -1.10 -0.05 -0.32 -0.04 0.97 -0.54 1bd0B1 VAL 307 HG23 -0.49 0.01 -0.20 -0.04 0.95 0.22 1bd0B1 GLY 308 H -0.17 0.11 0.03 -0.55 8.43 7.85 1bd0B1 GLY 308 HA2 0.04 -0.03 0.27 -0.51 4.01 3.78 1bd0B1 GLY 308 HA3 -0.04 0.09 0.45 -0.51 4.01 4.00 1bd0B1 ARG 309 H 0.04 0.07 0.12 -0.55 8.46 8.14 1bd0B1 ARG 309 HA 0.03 0.08 0.46 -0.75 4.34 4.15 1bd0B1 ARG 309 HB2 0.14 -0.21 0.18 -0.04 1.90 1.97 1bd0B1 ARG 309 HB3 0.18 0.08 -0.02 -0.04 1.80 2.00 1bd0B1 ARG 309 HG2 0.10 0.04 0.09 -0.04 1.67 1.85 1bd0B1 ARG 309 HG3 0.15 -0.04 0.02 -0.04 1.67 1.75 1bd0B1 ARG 309 HD2 0.06 -0.00 0.06 -0.04 3.22 3.30 1bd0B1 ARG 309 HD3 0.05 0.03 -0.00 -0.04 3.22 3.25 1bd0B1 ILE 310 H 0.07 0.12 0.23 -0.55 8.25 8.12 1bd0B1 ILE 310 HA 0.10 0.09 0.65 -0.75 4.18 4.27 1bd0B1 ILE 310 HB 0.12 -0.15 0.17 -0.04 1.89 1.99 1bd0B1 ILE 310 HG12 0.13 0.03 -0.05 -0.04 1.49 1.56 1bd0B1 ILE 310 HG13 0.04 0.02 0.01 -0.04 1.21 1.23 1bd0B1 ILE 310 HG23 0.24 0.07 -0.15 -0.04 0.93 1.05 1bd0B1 ILE 310 HD13 0.03 0.02 -0.26 -0.04 0.88 0.63 1bd0B1 CYS 311 H 0.09 0.60 0.44 -0.55 8.50 9.09 1bd0B1 CYS 311 HA 0.29 0.14 0.79 -0.75 4.58 5.04 1bd0B1 CYS 311 HB2 0.02 0.14 0.19 -0.04 2.97 3.28 1bd0B1 CYS 311 HB3 0.07 -0.19 0.20 -0.04 2.97 3.02 1bd0B1 MET 312 H -0.15 0.18 0.18 -0.55 8.47 8.13 1bd0B1 MET 312 HA -1.81 -0.01 0.42 -0.75 4.52 2.36 1bd0B1 MET 312 HB2 -0.28 0.04 0.15 -0.04 2.15 2.02 1bd0B1 MET 312 HB3 -0.18 0.03 0.08 -0.04 2.03 1.92 1bd0B1 MET 312 HG2 -0.20 0.01 -0.08 -0.04 2.63 2.32 1bd0B1 MET 312 HG3 -0.34 -0.01 0.05 -0.04 2.56 2.22 1bd0B1 MET 312 HE3 0.17 0.00 0.01 -0.04 2.10 2.24 1bd0B1 ASP 313 H -0.12 0.01 -0.13 -0.55 8.40 7.61 1bd0B1 ASP 313 HA -0.09 0.15 0.72 -0.75 4.63 4.65 1bd0B1 ASP 313 HB2 -0.03 0.04 -0.13 -0.04 2.71 2.54 1bd0B1 ASP 313 HB3 -0.04 0.09 -0.01 -0.04 2.70 2.70 1bd0B1 GLN 314 H -0.04 -0.06 -0.15 -0.55 8.47 7.67 1bd0B1 GLN 314 HA -0.02 0.29 0.82 -0.75 4.36 4.71 1bd0B1 GLN 314 HB2 -0.01 -0.10 -0.08 -0.04 2.15 1.92 1bd0B1 GLN 314 HB3 -0.00 0.10 0.09 -0.04 2.02 2.16 1bd0B1 GLN 314 HG2 -0.01 0.18 -0.28 -0.04 2.40 2.25 1bd0B1 GLN 314 HG3 -0.02 -0.25 -0.48 -0.04 2.39 1.59 1bd0B1 GLN 314 HE21 -0.00 0.03 -0.07 -0.04 6.97 6.88 1bd0B1 GLN 314 HE22 -0.00 -0.09 -0.10 -0.04 7.69 7.45 1bd0B1 CYS 315 H -0.00 0.48 0.40 -0.55 8.50 8.83 1bd0B1 CYS 315 HA 0.02 0.03 0.54 -0.75 4.58 4.42 1bd0B1 CYS 315 HB2 0.07 0.08 0.12 -0.04 2.97 3.19 1bd0B1 CYS 315 HB3 0.11 0.01 0.07 -0.04 2.97 3.12 1bd0B1 MET 316 H -0.02 0.30 0.18 -0.55 8.47 8.39 1bd0B1 MET 316 HA -0.02 0.31 1.20 -0.75 4.52 5.26 1bd0B1 MET 316 HB2 -0.07 0.15 0.12 -0.04 2.15 2.31 1bd0B1 MET 316 HB3 -0.06 0.01 -0.01 -0.04 2.03 1.93 1bd0B1 MET 316 HG2 -0.02 -0.05 -0.10 -0.04 2.63 2.42 1bd0B1 MET 316 HG3 -0.01 0.05 -0.14 -0.04 2.56 2.42 1bd0B1 MET 316 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.98 1bd0B1 ILE 317 H -0.03 0.58 0.40 -0.55 8.25 8.65 1bd0B1 ILE 317 HA -0.07 0.26 1.09 -0.75 4.18 4.71 1bd0B1 ILE 317 HB -0.02 0.11 -0.22 -0.04 1.89 1.73 1bd0B1 ILE 317 HG12 -0.01 0.02 -0.04 -0.04 1.49 1.41 1bd0B1 ILE 317 HG13 -0.00 -0.08 -0.26 -0.04 1.21 0.83 1bd0B1 ILE 317 HG23 -0.01 -0.02 -0.36 -0.04 0.93 0.50 1bd0B1 ILE 317 HD13 -0.02 -0.00 -0.25 -0.04 0.88 0.57 1bd0B1 ARG 318 H -0.04 0.60 0.17 -0.55 8.46 8.64 1bd0B1 ARG 318 HA 0.02 0.11 0.80 -0.75 4.34 4.52 1bd0B1 ARG 318 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.82 1bd0B1 ARG 318 HB3 0.02 0.02 0.19 -0.04 1.80 1.99 1bd0B1 ARG 318 HG2 0.07 0.03 -0.17 -0.04 1.67 1.57 1bd0B1 ARG 318 HG3 0.08 0.08 -0.01 -0.04 1.67 1.79 1bd0B1 ARG 318 HD2 0.10 -0.02 -0.04 -0.04 3.22 3.21 1bd0B1 ARG 318 HD3 0.13 -0.06 -0.04 -0.04 3.22 3.21 1bd0B1 LEU 319 H 0.10 0.51 0.30 -0.55 8.37 8.73 1bd0B1 LEU 319 HA 0.04 0.13 0.52 -0.75 4.35 4.29 1bd0B1 LEU 319 HB2 0.14 -0.03 -0.03 -0.04 1.64 1.69 1bd0B1 LEU 319 HB3 0.02 0.04 0.06 -0.04 1.64 1.72 1bd0B1 LEU 319 HG 0.07 0.01 -0.08 -0.04 1.64 1.60 1bd0B1 LEU 319 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.76 1bd0B1 LEU 319 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1bd0B1 PRO 320 HA 0.05 0.08 0.44 -0.51 4.44 4.49 1bd0B1 PRO 320 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.21 1bd0B1 PRO 320 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1bd0B1 PRO 320 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.92 1bd0B1 PRO 320 HG3 -0.01 0.11 -0.00 -0.04 2.03 2.09 1bd0B1 PRO 320 HD2 -0.00 0.04 0.14 -0.04 3.68 3.82 1bd0B1 PRO 320 HD3 0.01 0.20 0.11 -0.04 3.65 3.93 1bd0B1 GLY 321 H -0.02 0.25 -0.29 -0.55 8.43 7.82 1bd0B1 GLY 321 HA2 -0.01 0.04 0.25 -0.51 4.01 3.79 1bd0B1 GLY 321 HA3 -0.14 0.09 0.31 -0.51 4.01 3.76 1bd0B1 PRO 322 HA -0.83 0.02 0.48 -0.51 4.44 3.60 1bd0B1 PRO 322 HB2 -0.86 0.04 -0.07 -0.04 2.28 1.35 1bd0B1 PRO 322 HB3 -3.06 -0.01 0.02 -0.04 2.02 -1.07 1bd0B1 PRO 322 HG2 -0.51 0.04 0.07 -0.04 2.03 1.59 1bd0B1 PRO 322 HG3 -0.74 0.03 0.04 -0.04 2.03 1.32 1bd0B1 PRO 322 HD2 -0.41 0.12 0.16 -0.04 3.68 3.51 1bd0B1 PRO 322 HD3 -0.99 0.11 0.13 -0.04 3.65 2.85 1bd0B1 LEU 323 H -0.23 0.20 0.18 -0.55 8.37 7.98 1bd0B1 LEU 323 HA -0.14 0.19 0.73 -0.75 4.35 4.37 1bd0B1 LEU 323 HB2 -0.07 -0.05 -0.02 -0.04 1.64 1.46 1bd0B1 LEU 323 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 1bd0B1 LEU 323 HG -0.12 0.06 -0.52 -0.04 1.64 1.02 1bd0B1 LEU 323 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1bd0B1 LEU 323 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.75 1bd0B1 PRO 324 HA -0.04 0.06 0.51 -0.51 4.44 4.45 1bd0B1 PRO 324 HB2 -0.02 0.17 -0.05 -0.04 2.28 2.35 1bd0B1 PRO 324 HB3 -0.04 0.01 0.06 -0.04 2.02 2.02 1bd0B1 PRO 324 HG2 -0.02 0.00 -0.03 -0.04 2.03 1.94 1bd0B1 PRO 324 HG3 -0.04 0.05 0.03 -0.04 2.03 2.03 1bd0B1 PRO 324 HD2 -0.05 0.06 0.16 -0.04 3.68 3.81 1bd0B1 PRO 324 HD3 -0.08 0.16 0.13 -0.04 3.65 3.82 1bd0B1 VAL 325 H 0.01 0.10 0.13 -0.55 8.24 7.93 1bd0B1 VAL 325 HA 0.03 -0.01 0.32 -0.75 4.13 3.71 1bd0B1 VAL 325 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 1bd0B1 VAL 325 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 1bd0B1 VAL 325 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.83 1bd0B1 GLY 326 H 0.03 0.40 0.30 -0.55 8.43 8.61 1bd0B1 GLY 326 HA2 0.05 0.03 0.35 -0.51 4.01 3.92 1bd0B1 GLY 326 HA3 0.03 0.16 0.82 -0.51 4.01 4.50 1bd0B1 THR 327 H 0.01 0.35 -0.02 -0.55 8.28 8.08 1bd0B1 THR 327 HA 0.01 0.01 0.41 -0.75 4.39 4.08 1bd0B1 THR 327 HB -0.00 -0.08 0.07 -0.04 4.32 4.27 1bd0B1 THR 327 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.10 1bd0B1 LYS 328 H 0.03 0.06 0.23 -0.55 8.42 8.19 1bd0B1 LYS 328 HA 0.07 0.22 0.68 -0.75 4.32 4.53 1bd0B1 LYS 328 HB2 0.08 0.02 0.17 -0.04 1.87 2.10 1bd0B1 LYS 328 HB3 0.04 -0.11 0.12 -0.04 1.79 1.80 1bd0B1 LYS 328 HG2 0.03 0.12 -0.07 -0.04 1.46 1.50 1bd0B1 LYS 328 HG3 0.22 0.03 0.03 -0.04 1.46 1.70 1bd0B1 LYS 328 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 1bd0B1 LYS 328 HD3 0.03 -0.06 -0.14 -0.04 1.68 1.46 1bd0B1 LYS 328 HE2 -0.11 -0.01 -0.10 -0.04 2.99 2.73 1bd0B1 LYS 328 HE3 0.08 0.04 -0.06 -0.04 2.99 3.01 1bd0B1 VAL 329 H -0.04 0.78 0.35 -0.55 8.24 8.78 1bd0B1 VAL 329 HA -0.04 0.29 0.96 -0.75 4.13 4.58 1bd0B1 VAL 329 HB -0.12 -0.09 -0.19 -0.04 2.12 1.68 1bd0B1 VAL 329 HG13 -0.12 -0.00 -0.33 -0.04 0.97 0.47 1bd0B1 VAL 329 HG23 -0.04 0.02 -0.28 -0.04 0.95 0.61 1bd0B1 THR 330 H -0.06 0.69 0.23 -0.55 8.28 8.59 1bd0B1 THR 330 HA -0.16 0.21 1.05 -0.75 4.39 4.74 1bd0B1 THR 330 HB -0.01 -0.05 -0.04 -0.04 4.32 4.18 1bd0B1 THR 330 HG23 -0.08 0.01 -0.51 -0.04 1.22 0.60 1bd0B1 LEU 331 H -0.38 0.55 0.23 -0.55 8.37 8.22 1bd0B1 LEU 331 HA -0.10 0.08 0.60 -0.75 4.35 4.17 1bd0B1 LEU 331 HB2 -0.60 0.04 -0.06 -0.04 1.64 0.97 1bd0B1 LEU 331 HB3 -1.00 -0.01 -0.08 -0.04 1.64 0.51 1bd0B1 LEU 331 HG -0.43 -0.03 -0.26 -0.04 1.64 0.87 1bd0B1 LEU 331 HD13 -0.53 0.01 -0.28 -0.04 0.93 0.09 1bd0B1 LEU 331 HD23 -1.60 0.00 -0.20 -0.04 0.89 -0.95 1bd0B1 ILE 332 H -0.28 0.42 0.15 -0.55 8.25 7.99 1bd0B1 ILE 332 HA 0.07 0.19 0.67 -0.75 4.18 4.36 1bd0B1 ILE 332 HB -0.01 -0.15 0.12 -0.04 1.89 1.82 1bd0B1 ILE 332 HG12 0.22 0.06 -0.15 -0.04 1.49 1.57 1bd0B1 ILE 332 HG13 0.16 -0.05 -0.60 -0.04 1.21 0.67 1bd0B1 ILE 332 HG23 0.12 0.00 -0.12 -0.04 0.93 0.89 1bd0B1 ILE 332 HD13 0.24 -0.01 -0.15 -0.04 0.88 0.93 1bd0B1 GLY 333 H 0.02 0.48 0.30 -0.55 8.43 8.69 1bd0B1 GLY 333 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1bd0B1 GLY 333 HA3 0.00 0.13 0.80 -0.51 4.01 4.42 1bd0B1 ARG 334 H 0.05 0.20 0.16 -0.55 8.46 8.32 1bd0B1 ARG 334 HA 0.01 0.29 1.16 -0.75 4.34 5.05 1bd0B1 ARG 334 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.74 1bd0B1 ARG 334 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 1bd0B1 ARG 334 HG2 0.01 -0.10 -0.39 -0.04 1.67 1.13 1bd0B1 ARG 334 HG3 0.01 0.19 -0.22 -0.04 1.67 1.60 1bd0B1 ARG 334 HD2 0.01 -0.07 -0.09 -0.04 3.22 3.03 1bd0B1 ARG 334 HD3 0.00 -0.05 -0.10 -0.04 3.22 3.03 1bd0B1 GLN 335 H 0.00 1.01 0.11 -0.55 8.47 9.04 1bd0B1 GLN 335 HA 0.00 0.07 0.62 -0.75 4.36 4.30 1bd0B1 GLN 335 HB2 -0.00 0.02 -0.15 -0.04 2.15 1.98 1bd0B1 GLN 335 HB3 -0.00 -0.16 -0.04 -0.04 2.02 1.78 1bd0B1 GLN 335 HG2 0.01 0.03 0.06 -0.04 2.40 2.46 1bd0B1 GLN 335 HG3 0.02 0.10 -0.23 -0.04 2.39 2.23 1bd0B1 GLN 335 HE21 -0.01 0.30 -0.11 -0.04 6.97 7.11 1bd0B1 GLN 335 HE22 0.02 0.01 -0.24 -0.04 7.69 7.43 1bd0B1 GLY 336 H -0.00 0.14 0.05 -0.55 8.43 8.07 1bd0B1 GLY 336 HA2 -0.01 0.05 0.33 -0.51 4.01 3.88 1bd0B1 GLY 336 HA3 -0.01 0.02 0.45 -0.51 4.01 3.96 1bd0B1 ASP 337 H -0.01 0.15 0.29 -0.55 8.40 8.29 1bd0B1 ASP 337 HA -0.00 0.11 0.58 -0.75 4.63 4.56 1bd0B1 ASP 337 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 1bd0B1 ASP 337 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 1bd0B1 GLU 338 H -0.01 0.37 0.06 -0.55 8.60 8.48 1bd0B1 GLU 338 HA -0.01 0.12 0.75 -0.75 4.29 4.39 1bd0B1 GLU 338 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 1bd0B1 GLU 338 HB3 -0.02 -0.02 -0.11 -0.04 1.99 1.80 1bd0B1 GLU 338 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1bd0B1 GLU 338 HG3 -0.03 -0.02 -0.11 -0.04 2.34 2.15 1bd0B1 VAL 339 H -0.00 0.25 0.17 -0.55 8.24 8.11 1bd0B1 VAL 339 HA 0.01 0.27 0.91 -0.75 4.13 4.56 1bd0B1 VAL 339 HB 0.01 0.05 -0.21 -0.04 2.12 1.93 1bd0B1 VAL 339 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.89 1bd0B1 VAL 339 HG23 0.03 -0.02 -0.28 -0.04 0.95 0.64 1bd0B1 ILE 340 H 0.03 0.72 0.28 -0.55 8.25 8.73 1bd0B1 ILE 340 HA 0.07 0.11 0.91 -0.75 4.18 4.52 1bd0B1 ILE 340 HB 0.09 -0.09 0.03 -0.04 1.89 1.87 1bd0B1 ILE 340 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.35 1bd0B1 ILE 340 HG13 0.00 -0.13 -0.44 -0.04 1.21 0.60 1bd0B1 ILE 340 HG23 0.31 0.03 0.01 -0.04 0.93 1.25 1bd0B1 ILE 340 HD13 0.00 0.06 -0.14 -0.04 0.88 0.76 1bd0B1 SER 341 H 0.10 0.12 0.17 -0.55 8.46 8.30 1bd0B1 SER 341 HA 0.08 0.31 0.92 -0.75 4.49 5.05 1bd0B1 SER 341 HB2 0.06 -0.01 0.19 -0.04 3.95 4.15 1bd0B1 SER 341 HB3 0.06 0.16 0.05 -0.04 3.93 4.15 1bd0B1 ILE 342 H 0.07 0.27 0.20 -0.55 8.25 8.24 1bd0B1 ILE 342 HA 0.06 0.16 0.44 -0.75 4.18 4.08 1bd0B1 ILE 342 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1bd0B1 ILE 342 HG12 -0.02 0.03 0.01 -0.04 1.49 1.47 1bd0B1 ILE 342 HG13 0.10 0.05 0.05 -0.04 1.21 1.36 1bd0B1 ILE 342 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.78 1bd0B1 ILE 342 HD13 -0.08 0.03 0.01 -0.04 0.88 0.80 1bd0B1 ASP 343 H 0.04 0.09 -0.18 -0.55 8.40 7.81 1bd0B1 ASP 343 HA 0.02 0.05 0.40 -0.75 4.63 4.34 1bd0B1 ASP 343 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 1bd0B1 ASP 343 HB3 0.03 0.08 -0.01 -0.04 2.70 2.76 1bd0B1 ASP 344 H 0.09 0.11 -0.31 -0.55 8.40 7.74 1bd0B1 ASP 344 HA 0.13 0.09 0.47 -0.75 4.63 4.56 1bd0B1 ASP 344 HB2 0.22 0.18 0.22 -0.04 2.71 3.29 1bd0B1 ASP 344 HB3 0.34 0.09 0.04 -0.04 2.70 3.12 1bd0B1 VAL 345 H 0.08 0.36 -0.15 -0.55 8.24 7.99 1bd0B1 VAL 345 HA -0.64 0.09 0.42 -0.75 4.13 3.25 1bd0B1 VAL 345 HB -0.06 0.07 0.12 -0.04 2.12 2.20 1bd0B1 VAL 345 HG13 -0.40 -0.00 -0.13 -0.04 0.97 0.39 1bd0B1 VAL 345 HG23 0.14 0.05 -0.01 -0.04 0.95 1.09 1bd0B1 ALA 346 H -0.03 0.49 -0.20 -0.55 8.40 8.10 1bd0B1 ALA 346 HA -0.09 0.02 0.23 -0.75 4.34 3.76 1bd0B1 ALA 346 HB3 -0.02 0.01 -0.25 -0.04 1.41 1.11 1bd0B1 ARG 347 H 0.02 0.38 -0.37 -0.55 8.46 7.94 1bd0B1 ARG 347 HA 0.01 0.03 0.46 -0.75 4.34 4.08 1bd0B1 ARG 347 HB2 0.04 -0.02 0.14 -0.04 1.90 2.02 1bd0B1 ARG 347 HB3 0.09 0.14 0.19 -0.04 1.80 2.19 1bd0B1 ARG 347 HG2 0.06 0.04 -0.24 -0.04 1.67 1.50 1bd0B1 ARG 347 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 1bd0B1 ARG 347 HD2 0.10 0.03 0.01 -0.04 3.22 3.31 1bd0B1 ARG 347 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.21 1bd0B1 HIS 348 H 0.06 0.37 -0.22 -0.55 8.41 8.07 1bd0B1 HIS 348 HA 0.01 0.06 0.47 -0.75 4.63 4.41 1bd0B1 HIS 348 HB2 0.07 0.02 0.13 -0.04 3.26 3.43 1bd0B1 HIS 348 HB3 -0.43 0.09 0.11 -0.04 3.20 2.92 1bd0B1 HIS 348 HD2 0.29 -0.01 -0.02 -0.04 6.97 7.19 1bd0B1 HIS 348 HE1 0.05 -0.10 -0.04 -0.04 7.75 7.62 1bd0B1 LEU 349 H -0.10 0.42 -0.19 -0.55 8.37 7.96 1bd0B1 LEU 349 HA -0.11 0.07 0.39 -0.75 4.35 3.94 1bd0B1 LEU 349 HB2 -0.13 0.01 0.00 -0.04 1.64 1.48 1bd0B1 LEU 349 HB3 -0.12 -0.07 -0.02 -0.04 1.64 1.39 1bd0B1 LEU 349 HG -0.31 0.09 -0.08 -0.04 1.64 1.29 1bd0B1 LEU 349 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.52 1bd0B1 LEU 349 HD23 -0.20 -0.01 -0.14 -0.04 0.89 0.50 1bd0B1 GLU 350 H -0.07 0.23 -0.75 -0.55 8.60 7.47 1bd0B1 GLU 350 HA -0.05 0.04 0.30 -0.75 4.29 3.83 1bd0B1 GLU 350 HB2 -0.07 0.16 0.05 -0.04 2.09 2.20 1bd0B1 GLU 350 HB3 -0.05 -0.11 0.20 -0.04 1.99 1.99 1bd0B1 GLU 350 HG2 -0.07 -0.01 0.02 -0.04 2.34 2.25 1bd0B1 GLU 350 HG3 -0.11 0.18 -0.24 -0.04 2.34 2.12 1bd0B1 THR 351 H -0.04 0.58 -0.00 -0.55 8.28 8.27 1bd0B1 THR 351 HA -0.03 0.13 0.65 -0.75 4.39 4.38 1bd0B1 THR 351 HB -0.06 0.18 -0.28 -0.04 4.32 4.12 1bd0B1 THR 351 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.97 1bd0B1 ILE 352 H -0.00 0.12 0.15 -0.55 8.25 7.96 1bd0B1 ILE 352 HA 0.04 0.27 0.92 -0.75 4.18 4.65 1bd0B1 ILE 352 HB 0.20 -0.04 0.12 -0.04 1.89 2.13 1bd0B1 ILE 352 HG12 0.00 0.06 0.11 -0.04 1.49 1.62 1bd0B1 ILE 352 HG13 0.11 -0.27 -0.05 -0.04 1.21 0.96 1bd0B1 ILE 352 HG23 0.02 0.04 -0.04 -0.04 0.93 0.91 1bd0B1 ILE 352 HD13 -0.13 0.03 0.02 -0.04 0.88 0.76 1bd0B1 ASN 353 H 0.06 0.22 0.10 -0.55 8.53 8.36 1bd0B1 ASN 353 HA -0.01 0.11 0.29 -0.75 4.76 4.39 1bd0B1 ASN 353 HB2 -0.04 0.03 -0.06 -0.04 2.88 2.77 1bd0B1 ASN 353 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.71 1bd0B1 ASN 353 HD21 -0.07 0.61 -0.08 -0.04 7.03 7.45 1bd0B1 ASN 353 HD22 -0.03 -0.12 -0.04 -0.04 7.74 7.52 1bd0B1 TYR 354 H 0.27 0.04 -0.31 -0.55 8.29 7.75 1bd0B1 TYR 354 HA -0.04 0.07 0.28 -0.75 4.56 4.12 1bd0B1 TYR 354 HB2 -0.07 -0.05 0.01 -0.04 3.06 2.92 1bd0B1 TYR 354 HB3 -0.16 0.04 -0.07 -0.04 2.98 2.74 1bd0B1 TYR 354 HD2 -0.08 -0.03 0.01 -0.04 7.15 7.01 1bd0B1 TYR 354 HE2 0.11 0.08 0.08 -0.04 6.85 7.08 1bd0B1 GLU 355 H 0.05 0.20 -0.29 -0.55 8.60 8.02 1bd0B1 GLU 355 HA -0.05 0.06 0.40 -0.75 4.29 3.95 1bd0B1 GLU 355 HB2 -0.03 -0.10 0.08 -0.04 2.09 2.00 1bd0B1 GLU 355 HB3 -0.03 0.09 0.06 -0.04 1.99 2.07 1bd0B1 GLU 355 HG2 -0.05 0.05 -0.13 -0.04 2.34 2.16 1bd0B1 GLU 355 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 1bd0B1 VAL 356 H -0.06 0.25 -0.23 -0.55 8.24 7.65 1bd0B1 VAL 356 HA -0.09 0.04 0.31 -0.75 4.13 3.64 1bd0B1 VAL 356 HB -0.10 0.10 0.13 -0.04 2.12 2.21 1bd0B1 VAL 356 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.71 1bd0B1 VAL 356 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.76 1bd0B1 PRO 357 HA -0.55 0.07 0.47 -0.51 4.44 3.92 1bd0B1 PRO 357 HB2 -0.53 0.36 0.08 -0.04 2.28 2.14 1bd0B1 PRO 357 HB3 -1.16 -0.08 0.08 -0.04 2.02 0.82 1bd0B1 PRO 357 HG2 -0.13 0.10 0.06 -0.04 2.03 2.01 1bd0B1 PRO 357 HG3 -0.15 -0.08 0.05 -0.04 2.03 1.81 1bd0B1 PRO 357 HD2 -0.12 0.23 -0.06 -0.04 3.68 3.69 1bd0B1 PRO 357 HD3 -0.19 -0.01 0.13 -0.04 3.65 3.54 1bd0B1 CYS 358 H -0.12 0.18 -0.45 -0.55 8.50 7.56 1bd0B1 CYS 358 HA -0.04 0.03 0.24 -0.75 4.58 4.05 1bd0B1 CYS 358 HB2 -0.07 0.14 0.05 -0.04 2.97 3.04 1bd0B1 CYS 358 HB3 -0.04 -0.10 -0.06 -0.04 2.97 2.73 1bd0B1 THR 359 H -0.06 0.37 -0.22 -0.55 8.28 7.81 1bd0B1 THR 359 HA 0.01 -0.01 0.42 -0.75 4.39 4.05 1bd0B1 THR 359 HB -0.02 0.13 0.08 -0.04 4.32 4.47 1bd0B1 THR 359 HG23 0.01 -0.07 0.06 -0.04 1.22 1.18 1bd0B1 ILE 360 H -0.03 0.24 -0.32 -0.55 8.25 7.59 1bd0B1 ILE 360 HA 0.07 0.14 0.63 -0.75 4.18 4.27 1bd0B1 ILE 360 HB 0.07 0.16 0.19 -0.04 1.89 2.27 1bd0B1 ILE 360 HG12 -0.05 0.17 0.10 -0.04 1.49 1.66 1bd0B1 ILE 360 HG13 0.12 -0.09 -0.02 -0.04 1.21 1.18 1bd0B1 ILE 360 HG23 0.12 -0.00 -0.01 -0.04 0.93 1.00 1bd0B1 ILE 360 HD13 0.19 -0.04 -0.14 -0.04 0.88 0.84 1bd0B1 SER 361 H 0.02 0.25 0.00 -0.55 8.46 8.19 1bd0B1 SER 361 HA 0.08 0.18 0.37 -0.75 4.49 4.36 1bd0B1 SER 361 HB2 0.10 -0.17 0.18 -0.04 3.95 4.02 1bd0B1 SER 361 HB3 0.04 0.12 -0.00 -0.04 3.93 4.04 1bd0B1 TYR 362 H 0.27 0.11 0.15 -0.55 8.29 8.27 1bd0B1 TYR 362 HA 0.04 0.14 0.38 -0.75 4.56 4.37 1bd0B1 TYR 362 HB2 0.04 0.00 0.04 -0.04 3.06 3.11 1bd0B1 TYR 362 HB3 0.04 -0.01 0.12 -0.04 2.98 3.09 1bd0B1 TYR 362 HD2 0.04 0.00 -0.12 -0.04 7.15 7.03 1bd0B1 TYR 362 HE2 0.04 0.01 -0.03 -0.04 6.85 6.82 1bd0B1 ARG 363 H -0.80 0.04 -0.35 -0.55 8.46 6.80 1bd0B1 ARG 363 HA -0.33 -0.00 0.36 -0.75 4.34 3.61 1bd0B1 ARG 363 HB2 -0.29 0.04 -0.02 -0.04 1.90 1.58 1bd0B1 ARG 363 HB3 -0.21 -0.01 0.01 -0.04 1.80 1.55 1bd0B1 ARG 363 HG2 -1.13 -0.05 -0.01 -0.04 1.67 0.43 1bd0B1 ARG 363 HG3 -0.69 0.11 0.04 -0.04 1.67 1.08 1bd0B1 ARG 363 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.04 1bd0B1 ARG 363 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.04 1bd0B1 VAL 364 H -0.13 0.39 -0.34 -0.55 8.24 7.61 1bd0B1 VAL 364 HA -0.10 0.17 0.74 -0.75 4.13 4.18 1bd0B1 VAL 364 HB -0.04 0.14 0.08 -0.04 2.12 2.27 1bd0B1 VAL 364 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.70 1bd0B1 VAL 364 HG23 -0.08 -0.04 -0.02 -0.04 0.95 0.77 1bd0B1 PRO 365 HA -0.08 0.24 0.68 -0.51 4.44 4.76 1bd0B1 PRO 365 HB2 -0.66 -0.05 0.02 -0.04 2.28 1.55 1bd0B1 PRO 365 HB3 -0.27 0.01 -0.03 -0.04 2.02 1.69 1bd0B1 PRO 365 HG2 -0.78 0.02 0.18 -0.04 2.03 1.41 1bd0B1 PRO 365 HG3 -0.15 -0.02 0.16 -0.04 2.03 1.97 1bd0B1 PRO 365 HD2 -0.21 0.23 0.42 -0.04 3.68 4.09 1bd0B1 PRO 365 HD3 -0.12 0.36 0.52 -0.04 3.65 4.37 1bd0B1 ARG 366 H -0.06 0.50 0.39 -0.55 8.46 8.74 1bd0B1 ARG 366 HA -0.23 0.22 0.98 -0.75 4.34 4.55 1bd0B1 ARG 366 HB2 -0.03 -0.04 0.18 -0.04 1.90 1.98 1bd0B1 ARG 366 HB3 -0.77 -0.06 -0.03 -0.04 1.80 0.90 1bd0B1 ARG 366 HG2 -0.03 0.00 -0.13 -0.04 1.67 1.48 1bd0B1 ARG 366 HG3 -0.24 -0.03 -0.03 -0.04 1.67 1.33 1bd0B1 ARG 366 HD2 -0.06 0.10 -0.31 -0.04 3.22 2.91 1bd0B1 ARG 366 HD3 0.03 -0.07 -0.07 -0.04 3.22 3.07 1bd0B1 ILE 367 H -0.18 0.71 0.38 -0.55 8.25 8.61 1bd0B1 ILE 367 HA -0.12 0.19 1.09 -0.75 4.18 4.58 1bd0B1 ILE 367 HB 0.09 -0.03 0.22 -0.04 1.89 2.13 1bd0B1 ILE 367 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.33 1bd0B1 ILE 367 HG13 -0.04 0.08 -0.08 -0.04 1.21 1.13 1bd0B1 ILE 367 HG23 -0.31 -0.01 -0.08 -0.04 0.93 0.49 1bd0B1 ILE 367 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.54 1bd0B1 PHE 368 H 0.05 0.76 0.44 -0.55 8.34 9.04 1bd0B1 PHE 368 HA 0.05 0.28 1.12 -0.75 4.62 5.31 1bd0B1 PHE 368 HB2 -0.05 -0.07 0.21 -0.04 3.15 3.19 1bd0B1 PHE 368 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1bd0B1 PHE 368 HD2 0.03 0.07 -0.03 -0.04 7.28 7.31 1bd0B1 PHE 368 HE2 0.07 0.14 0.04 -0.04 7.38 7.60 1bd0B1 PHE 368 HZ 0.07 -0.04 0.01 -0.04 7.32 7.32 1bd0B1 PHE 369 H 0.31 0.56 0.52 -0.55 8.34 9.17 1bd0B1 PHE 369 HA 0.06 0.34 1.05 -0.75 4.62 5.32 1bd0B1 PHE 369 HB2 0.05 -0.04 0.16 -0.04 3.15 3.27 1bd0B1 PHE 369 HB3 0.03 -0.09 -0.07 -0.04 3.06 2.89 1bd0B1 PHE 369 HD2 0.02 0.02 -0.31 -0.04 7.28 6.97 1bd0B1 PHE 369 HE2 0.01 0.02 -0.13 -0.04 7.38 7.24 1bd0B1 PHE 369 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 1bd0B1 ARG 370 H 0.11 0.81 0.26 -0.55 8.46 9.09 1bd0B1 ARG 370 HA -0.06 -0.04 0.74 -0.75 4.34 4.23 1bd0B1 ARG 370 HB2 -0.02 0.01 -0.18 -0.04 1.90 1.67 1bd0B1 ARG 370 HB3 -0.03 0.08 0.04 -0.04 1.80 1.86 1bd0B1 ARG 370 HG2 -0.19 0.05 -0.05 -0.04 1.67 1.44 1bd0B1 ARG 370 HG3 -0.90 0.04 -0.19 -0.04 1.67 0.58 1bd0B1 ARG 370 HD2 -0.30 -0.16 0.00 -0.04 3.22 2.72 1bd0B1 ARG 370 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 1bd0B1 HIS 371 H -0.15 0.12 0.13 -0.55 8.41 7.96 1bd0B1 HIS 371 HA -0.02 0.06 0.32 -0.75 4.63 4.24 1bd0B1 HIS 371 HB2 0.01 0.30 0.25 -0.04 3.26 3.79 1bd0B1 HIS 371 HB3 -0.01 0.02 0.21 -0.04 3.20 3.37 1bd0B1 HIS 371 HD2 -0.10 0.01 0.01 -0.04 6.97 6.85 1bd0B1 HIS 371 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 1bd0B1 LYS 372 H 0.09 -0.05 -0.15 -0.55 8.42 7.75 1bd0B1 LYS 372 HA 0.09 -0.03 0.20 -0.75 4.32 3.83 1bd0B1 LYS 372 HB2 0.07 0.20 -0.38 -0.04 1.87 1.71 1bd0B1 LYS 372 HB3 0.05 0.02 0.22 -0.04 1.79 2.04 1bd0B1 LYS 372 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1bd0B1 LYS 372 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 1bd0B1 LYS 372 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.55 1bd0B1 LYS 372 HD3 0.05 -0.01 -0.27 -0.04 1.68 1.41 1bd0B1 LYS 372 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1bd0B1 LYS 372 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1bd0B1 ARG 373 H 0.17 0.09 -0.49 -0.55 8.46 7.69 1bd0B1 ARG 373 HA 0.16 0.15 0.76 -0.75 4.34 4.65 1bd0B1 ARG 373 HB2 0.07 0.06 -0.14 -0.04 1.90 1.85 1bd0B1 ARG 373 HB3 0.06 -0.01 0.06 -0.04 1.80 1.87 1bd0B1 ARG 373 HG2 0.08 0.05 -0.34 -0.04 1.67 1.42 1bd0B1 ARG 373 HG3 0.13 0.05 -0.45 -0.04 1.67 1.36 1bd0B1 ARG 373 HD2 0.08 -0.00 -0.02 -0.04 3.22 3.23 1bd0B1 ARG 373 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.15 1bd0B1 ILE 374 H 0.02 0.15 0.12 -0.55 8.25 7.99 1bd0B1 ILE 374 HA -0.58 0.14 0.65 -0.75 4.18 3.64 1bd0B1 ILE 374 HB -0.11 -0.01 0.14 -0.04 1.89 1.87 1bd0B1 ILE 374 HG12 -1.16 0.03 -0.05 -0.04 1.49 0.26 1bd0B1 ILE 374 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.12 1bd0B1 ILE 374 HG23 -0.21 0.02 -0.22 -0.04 0.93 0.48 1bd0B1 ILE 374 HD13 -0.12 0.01 -0.04 -0.04 0.88 0.69 1bd0B1 MET 375 H -0.14 0.57 0.41 -0.55 8.47 8.75 1bd0B1 MET 375 HA -0.02 0.19 0.85 -0.75 4.52 4.79 1bd0B1 MET 375 HB2 0.02 -0.06 0.00 -0.04 2.15 2.06 1bd0B1 MET 375 HB3 -0.01 -0.01 -0.06 -0.04 2.03 1.92 1bd0B1 MET 375 HG2 0.02 0.07 -0.01 -0.04 2.63 2.67 1bd0B1 MET 375 HG3 0.03 -0.03 -0.03 -0.04 2.56 2.48 1bd0B1 MET 375 HE3 -0.02 -0.02 -0.07 -0.04 2.10 1.95 1bd0B1 GLU 376 H 0.01 0.21 0.30 -0.55 8.60 8.58 1bd0B1 GLU 376 HA 0.01 0.15 0.50 -0.75 4.29 4.20 1bd0B1 GLU 376 HB2 0.01 0.08 0.16 -0.04 2.09 2.31 1bd0B1 GLU 376 HB3 -0.01 -0.01 -0.46 -0.04 1.99 1.47 1bd0B1 GLU 376 HG2 0.11 -0.14 -0.13 -0.04 2.34 2.14 1bd0B1 GLU 376 HG3 0.15 0.08 -0.46 -0.04 2.34 2.08 1bd0B1 VAL 377 H 0.06 0.31 0.23 -0.55 8.24 8.28 1bd0B1 VAL 377 HA 0.08 0.18 1.13 -0.75 4.13 4.77 1bd0B1 VAL 377 HB 0.07 0.45 0.28 -0.04 2.12 2.89 1bd0B1 VAL 377 HG13 0.18 -0.06 -0.13 -0.04 0.97 0.92 1bd0B1 VAL 377 HG23 0.01 -0.05 -0.07 -0.04 0.95 0.80 1bd0B1 ARG 378 H 0.12 0.73 0.32 -0.55 8.46 9.08 1bd0B1 ARG 378 HA 0.11 0.19 0.99 -0.75 4.34 4.87 1bd0B1 ARG 378 HB2 0.32 -0.03 0.00 -0.04 1.90 2.16 1bd0B1 ARG 378 HB3 0.30 0.01 0.27 -0.04 1.80 2.33 1bd0B1 ARG 378 HG2 0.14 -0.02 -0.11 -0.04 1.67 1.64 1bd0B1 ARG 378 HG3 0.11 0.06 -0.08 -0.04 1.67 1.73 1bd0B1 ARG 378 HD2 0.10 0.02 -0.01 -0.04 3.22 3.28 1bd0B1 ARG 378 HD3 0.27 -0.02 0.00 -0.04 3.22 3.42 1bd0B1 ASN 379 H 0.08 0.30 0.01 -0.55 8.53 8.37 1bd0B1 ASN 379 HA 0.03 0.12 0.88 -0.75 4.76 5.04 1bd0B1 ASN 379 HB2 0.11 -0.00 -0.15 -0.04 2.88 2.79 1bd0B1 ASN 379 HB3 0.09 0.08 0.15 -0.04 2.79 3.06 1bd0B1 ASN 379 HD21 0.13 -0.18 0.11 -0.04 7.03 7.05 1bd0B1 ASN 379 HD22 0.14 0.40 0.27 -0.04 7.74 8.51 1bd0B1 ALA 380 H 0.08 0.28 -0.03 -0.55 8.40 8.19 1bd0B1 ALA 380 HA 0.10 -0.01 0.30 -0.75 4.34 3.97 1bd0B1 ALA 380 HB3 0.17 0.07 0.09 -0.04 1.41 1.69 1bd0B1 ILE 381 H 0.11 0.04 -0.55 -0.55 8.25 7.30 1bd0B1 ILE 381 HA 0.11 0.24 0.81 -0.75 4.18 4.58 1bd0B1 ILE 381 HB 0.13 -0.01 0.03 -0.04 1.89 2.00 1bd0B1 ILE 381 HG12 0.10 0.04 -0.00 -0.04 1.49 1.60 1bd0B1 ILE 381 HG13 0.11 -0.00 0.03 -0.04 1.21 1.31 1bd0B1 ILE 381 HG23 0.34 0.01 -0.23 -0.04 0.93 1.00 1bd0B1 ILE 381 HD13 0.10 -0.01 -0.00 -0.04 0.88 0.93