============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 4 1.040 -1.200 69.188 -2.429 -99.200 -91.000 TRP6 4 1.020 -0.695 71.298 -1.487 -99.200 -91.000 TRP 5 1.040 -1.749 75.222 -5.292 -99.200 -91.000 TRP6 5 1.020 -1.871 76.461 -3.277 -99.200 -91.000 HIS 6 0.900 -7.672 71.156 -6.779 -99.200 -91.000 TYR 15 0.840 -25.455 95.962 -13.517 -99.200 -91.000 HIS 16 0.900 -26.039 98.355 -10.815 -99.200 -91.000 PHE 19 1.000 -17.753 93.675 -1.054 -99.200 -91.000 TYR 28 0.840 -12.316 92.013 -10.549 -99.200 -91.000 TYR 31 0.840 -3.235 82.237 -8.253 -99.200 -91.000 PHE 34 1.000 -10.791 73.787 -2.244 -99.200 -91.000 TRP 39 1.040 -0.991 69.406 7.946 -99.200 -91.000 TRP6 39 1.020 -0.471 71.692 8.214 -99.200 -91.000 PHE 40 1.000 -3.078 74.186 4.056 -99.200 -91.000 PHE 42 1.000 -5.122 79.474 0.426 -99.200 -91.000 TYR 43 0.840 -11.563 80.675 -2.497 -99.200 -91.000 TYR 45 0.840 -11.188 86.804 -3.656 -99.200 -91.000 PHE 53 1.000 -10.189 92.682 -2.045 -99.200 -91.000 PHE 60 1.000 -3.331 76.912 9.604 -99.200 -91.000 PHE 72 1.000 -21.622 66.854 19.970 -99.200 -91.000 PHE 75 1.000 -21.633 70.849 14.970 -99.200 -91.000 TRP 78 1.040 -15.159 70.431 16.148 -99.200 -91.000 TRP6 78 1.020 -16.786 72.117 16.382 -99.200 -91.000 TYR 79 0.840 -11.153 72.280 9.289 -99.200 -91.000 PHE 80 1.000 -5.852 79.742 14.216 -99.200 -91.000 TYR 84 0.840 -4.372 89.640 5.626 -99.200 -91.000 TYR 86 0.840 -2.401 94.164 0.945 -99.200 -91.000 TRP 99 1.040 -5.800 87.098 10.993 -99.200 -91.000 TRP6 99 1.020 -3.793 86.836 12.220 -99.200 -91.000 TYR 100 0.840 -13.397 89.428 9.531 -99.200 -91.000 TYR 120 0.840 -13.823 83.490 10.327 -99.200 -91.000 TYR 123 0.840 -5.294 94.828 15.477 -99.200 -91.000 TRP 125 1.040 -2.599 95.514 11.692 -99.200 -91.000 TRP6 125 1.020 -2.928 93.177 11.681 -99.200 -91.000 TYR 128 0.840 -10.625 100.435 1.969 -99.200 -91.000 TRP 136 1.040 -7.699 92.607 19.334 -99.200 -91.000 TRP6 136 1.020 -7.768 90.522 18.220 -99.200 -91.000 TYR 139 0.840 -17.055 89.749 18.399 -99.200 -91.000 PHE 141 1.000 -22.470 81.566 11.115 -99.200 -91.000 TYR 145 0.840 -25.312 77.417 1.009 -99.200 -91.000 PHE 146 1.000 -19.338 71.734 -4.797 -99.200 -91.000 TRP 153 1.040 -25.860 73.681 -22.283 -99.200 -91.000 TRP6 153 1.020 -25.913 75.906 -21.488 -99.200 -91.000 TYR 159 0.840 -26.510 77.559 -4.732 -99.200 -91.000 PHE 162 1.000 -19.074 83.290 -0.975 -99.200 -91.000 PHE 165 1.000 -25.525 85.777 7.990 -99.200 -91.000 TRP 167 1.040 -22.197 90.117 15.876 -99.200 -91.000 TRP6 167 1.020 -21.239 88.145 15.003 -99.200 -91.000 HIS 194 0.900 -27.811 82.920 -2.896 -99.200 -91.000 TYR 200 0.840 -17.841 72.953 -20.444 -99.200 -91.000 HIS 202 0.900 -7.295 71.808 -18.478 -99.200 -91.000 TRP 203 1.040 -10.857 77.105 -21.380 -99.200 -91.000 TRP6 203 1.020 -10.223 79.363 -21.183 -99.200 -91.000 HIS 204 0.900 -13.110 78.154 -13.973 -99.200 -91.000 TYR 205 0.840 -17.379 79.185 -20.033 -99.200 -91.000 TYR 211 0.840 -29.835 91.707 -0.033 -99.200 -91.000 TRP 212 1.040 -22.334 93.850 -0.935 -99.200 -91.000 TRP6 212 1.020 -22.485 93.498 -3.264 -99.200 -91.000 HIS 213 0.900 -29.081 95.070 6.265 -99.200 -91.000 TRP 218 1.040 -19.217 102.699 3.013 -99.200 -91.000 TRP6 218 1.020 -18.764 104.978 3.423 -99.200 -91.000 PHE 226 1.000 -17.659 110.495 -0.814 -99.200 -91.000 PHE 231 1.000 -22.280 110.168 -2.746 -99.200 -91.000 TRP 238 1.040 -30.619 90.955 -4.835 -99.200 -91.000 TRP6 238 1.020 -29.662 88.806 -4.565 -99.200 -91.000 TYR 241 0.840 -19.148 90.245 -8.076 -99.200 -91.000 TYR 246 0.840 -6.624 76.526 -18.881 -99.200 -91.000 PHE 248 1.000 -3.249 77.906 -15.413 -99.200 -91.000 HIS 249 0.900 -6.705 69.722 -14.773 -99.200 -91.000 HIS 250 0.900 1.855 69.503 -15.266 -99.200 -91.000 HIS 251 0.900 -4.893 63.185 -19.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tlyA1 LEU 9 HA -0.11 -0.05 0.26 -0.75 4.35 3.70 1tlyA1 LEU 9 HB2 0.10 0.06 0.08 -0.04 1.64 1.83 1tlyA1 LEU 9 HB3 0.22 -0.04 0.09 -0.04 1.64 1.87 1tlyA1 LEU 9 HG 0.11 -0.36 -0.11 -0.04 1.64 1.24 1tlyA1 LEU 9 HD13 0.04 -0.02 0.08 -0.04 0.93 0.99 1tlyA1 LEU 9 HD23 0.22 0.03 0.02 -0.04 0.89 1.12 1tlyA1 SER 10 H -0.04 0.07 0.14 -0.55 8.46 8.08 1tlyA1 SER 10 HA 0.05 0.34 0.40 -0.75 4.49 4.52 1tlyA1 SER 10 HB2 0.08 -0.06 0.11 -0.04 3.95 4.03 1tlyA1 SER 10 HB3 0.12 0.09 0.06 -0.04 3.93 4.17 1tlyA1 ASP 11 H 0.06 -0.04 -0.40 -0.55 8.40 7.47 1tlyA1 ASP 11 HA 0.13 0.04 0.32 -0.75 4.63 4.37 1tlyA1 ASP 11 HB2 0.44 -0.05 0.06 -0.04 2.71 3.12 1tlyA1 ASP 11 HB3 0.23 0.02 0.02 -0.04 2.70 2.93 1tlyA1 TRP 12 H -0.16 0.12 -0.08 -0.55 7.97 7.31 1tlyA1 TRP 12 HA -0.12 0.24 0.99 -0.75 4.62 4.97 1tlyA1 TRP 12 HB2 -0.07 -0.16 -0.05 -0.04 3.23 2.91 1tlyA1 TRP 12 HB3 -0.02 0.00 -0.02 -0.04 3.23 3.16 1tlyA1 TRP 12 HD1 0.03 -0.11 0.02 -0.04 7.22 7.12 1tlyA1 TRP 12 HE1 0.02 -0.03 0.03 -0.04 10.20 10.18 1tlyA1 TRP 12 HE3 0.11 -0.18 -0.21 -0.04 7.59 7.27 1tlyA1 TRP 12 HZ2 -0.08 -0.00 -0.01 -0.04 7.44 7.30 1tlyA1 TRP 12 HZ3 0.51 -0.04 -0.11 -0.04 7.13 7.46 1tlyA1 TRP 12 HH2 -0.16 -0.02 -0.06 -0.04 7.19 6.92 1tlyA1 TRP 13 H -0.97 0.66 0.20 -0.55 7.97 7.31 1tlyA1 TRP 13 HA -0.68 0.13 0.94 -0.75 4.62 4.27 1tlyA1 TRP 13 HB2 -2.33 -0.12 0.03 -0.04 3.23 0.76 1tlyA1 TRP 13 HB3 -1.03 0.17 0.08 -0.04 3.23 2.41 1tlyA1 TRP 13 HD1 -0.25 -0.05 -0.33 -0.04 7.22 6.54 1tlyA1 TRP 13 HE1 -0.02 -0.05 -0.17 -0.04 10.20 9.92 1tlyA1 TRP 13 HE3 -0.30 -0.04 -0.11 -0.04 7.59 7.10 1tlyA1 TRP 13 HZ2 0.04 -0.02 -0.13 -0.04 7.44 7.30 1tlyA1 TRP 13 HZ3 -0.13 -0.04 -0.15 -0.04 7.13 6.77 1tlyA1 TRP 13 HH2 -0.36 -0.03 -0.15 -0.04 7.19 6.62 1tlyA1 HIS 14 H -0.78 0.64 0.35 -0.55 8.41 8.08 1tlyA1 HIS 14 HA -0.11 0.20 1.03 -0.75 4.63 4.99 1tlyA1 HIS 14 HB2 -0.12 -0.13 0.14 -0.04 3.26 3.11 1tlyA1 HIS 14 HB3 -0.11 0.03 0.03 -0.04 3.20 3.10 1tlyA1 HIS 14 HD2 -0.08 0.04 -0.14 -0.04 6.97 6.75 1tlyA1 HIS 14 HE1 0.05 -0.05 -0.07 -0.04 7.75 7.64 1tlyA1 GLN 15 H 0.13 0.28 0.26 -0.55 8.47 8.60 1tlyA1 GLN 15 HA -0.14 0.36 1.17 -0.75 4.36 4.99 1tlyA1 GLN 15 HB2 0.23 -0.07 0.09 -0.04 2.15 2.37 1tlyA1 GLN 15 HB3 0.25 -0.01 0.14 -0.04 2.02 2.36 1tlyA1 GLN 15 HG2 0.43 0.06 -0.05 -0.04 2.40 2.80 1tlyA1 GLN 15 HG3 0.30 -0.03 -0.37 -0.04 2.39 2.25 1tlyA1 GLN 15 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 1tlyA1 GLN 15 HE22 0.16 -0.01 -0.05 -0.04 7.69 7.75 1tlyA1 SER 16 H -0.09 0.49 0.36 -0.55 8.46 8.68 1tlyA1 SER 16 HA 0.30 0.34 0.83 -0.75 4.49 5.21 1tlyA1 SER 16 HB2 0.06 0.11 -0.21 -0.04 3.95 3.88 1tlyA1 SER 16 HB3 -0.01 -0.08 -0.17 -0.04 3.93 3.64 1tlyA1 VAL 17 H 0.27 0.45 0.40 -0.55 8.24 8.82 1tlyA1 VAL 17 HA 0.24 0.29 1.18 -0.75 4.13 5.09 1tlyA1 VAL 17 HB 0.28 -0.04 0.21 -0.04 2.12 2.53 1tlyA1 VAL 17 HG13 0.19 0.01 0.03 -0.04 0.97 1.16 1tlyA1 VAL 17 HG23 0.48 -0.00 -0.01 -0.04 0.95 1.37 1tlyA1 ASN 18 H 0.16 0.74 0.47 -0.55 8.53 9.35 1tlyA1 ASN 18 HA 0.07 0.22 1.24 -0.75 4.76 5.54 1tlyA1 ASN 18 HB2 0.11 -0.04 -0.17 -0.04 2.88 2.74 1tlyA1 ASN 18 HB3 0.08 0.03 -0.18 -0.04 2.79 2.69 1tlyA1 ASN 18 HD21 0.09 -0.01 -0.33 -0.04 7.03 6.75 1tlyA1 ASN 18 HD22 0.10 -0.00 -0.30 -0.04 7.74 7.50 1tlyA1 VAL 19 H 0.07 0.82 0.48 -0.55 8.24 9.07 1tlyA1 VAL 19 HA 0.05 0.19 1.01 -0.75 4.13 4.63 1tlyA1 VAL 19 HB 0.06 -0.04 0.23 -0.04 2.12 2.33 1tlyA1 VAL 19 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 1tlyA1 VAL 19 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 1tlyA1 VAL 20 H -0.16 0.60 0.40 -0.55 8.24 8.53 1tlyA1 VAL 20 HA -0.06 0.39 1.36 -0.75 4.13 5.07 1tlyA1 VAL 20 HB -1.07 -0.05 -0.03 -0.04 2.12 0.93 1tlyA1 VAL 20 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 1tlyA1 VAL 20 HG23 0.01 0.00 -0.33 -0.04 0.95 0.58 1tlyA1 GLY 21 H 0.01 0.62 0.43 -0.55 8.43 8.94 1tlyA1 GLY 21 HA2 -0.03 0.25 1.23 -0.51 4.01 4.95 1tlyA1 GLY 21 HA3 0.02 -0.02 0.45 -0.51 4.01 3.94 1tlyA1 SER 22 H 0.07 0.99 0.47 -0.55 8.46 9.44 1tlyA1 SER 22 HA -0.10 0.35 1.25 -0.75 4.49 5.23 1tlyA1 SER 22 HB2 -0.23 0.03 0.07 -0.04 3.95 3.78 1tlyA1 SER 22 HB3 0.36 0.00 -0.06 -0.04 3.93 4.19 1tlyA1 TYR 23 H -0.09 0.66 0.37 -0.55 8.29 8.68 1tlyA1 TYR 23 HA 0.04 0.07 1.03 -0.75 4.56 4.94 1tlyA1 TYR 23 HB2 -0.03 0.04 -0.15 -0.04 3.06 2.89 1tlyA1 TYR 23 HB3 -0.05 -0.03 0.13 -0.04 2.98 2.99 1tlyA1 TYR 23 HD2 -0.07 -0.02 -0.00 -0.04 7.15 7.02 1tlyA1 TYR 23 HE2 -0.24 0.01 -0.03 -0.04 6.85 6.54 1tlyA1 HIS 24 H -0.10 0.22 0.21 -0.55 8.41 8.20 1tlyA1 HIS 24 HA -0.33 -0.01 0.40 -0.75 4.63 3.94 1tlyA1 HIS 24 HB2 -0.27 0.17 0.01 -0.04 3.26 3.13 1tlyA1 HIS 24 HB3 -0.17 0.17 0.40 -0.04 3.20 3.56 1tlyA1 HIS 24 HD2 -0.10 0.05 0.06 -0.04 6.97 6.93 1tlyA1 HIS 24 HE1 -0.31 -0.01 -0.01 -0.04 7.75 7.37 1tlyA1 THR 25 H -0.13 0.52 0.15 -0.55 8.28 8.27 1tlyA1 THR 25 HA -0.26 0.05 0.35 -0.75 4.39 3.78 1tlyA1 THR 25 HB -0.07 0.05 0.02 -0.04 4.32 4.27 1tlyA1 THR 25 HG23 -0.00 -0.02 -0.23 -0.04 1.22 0.92 1tlyA1 ARG 26 H -2.49 0.08 0.03 -0.55 8.46 5.53 1tlyA1 ARG 26 HA -0.74 0.27 0.81 -0.75 4.34 3.93 1tlyA1 ARG 26 HB2 -2.36 -0.06 -0.00 -0.04 1.90 -0.56 1tlyA1 ARG 26 HB3 -0.81 -0.00 0.14 -0.04 1.80 1.09 1tlyA1 ARG 26 HG2 -0.50 0.10 -0.18 -0.04 1.67 1.05 1tlyA1 ARG 26 HG3 -0.80 0.11 -0.69 -0.04 1.67 0.24 1tlyA1 ARG 26 HD2 -0.09 -0.06 -0.21 -0.04 3.22 2.82 1tlyA1 ARG 26 HD3 -0.23 -0.04 -0.48 -0.04 3.22 2.42 1tlyA1 PHE 27 H -0.34 0.06 -0.10 -0.55 8.34 7.41 1tlyA1 PHE 27 HA -0.02 0.02 0.35 -0.75 4.62 4.22 1tlyA1 PHE 27 HB2 -0.02 -0.01 -0.07 -0.04 3.15 3.01 1tlyA1 PHE 27 HB3 0.11 0.04 -0.03 -0.04 3.06 3.15 1tlyA1 PHE 27 HD2 0.25 -0.02 -0.05 -0.04 7.28 7.42 1tlyA1 PHE 27 HE2 0.45 0.02 -0.11 -0.04 7.38 7.70 1tlyA1 PHE 27 HZ 0.29 0.04 -0.13 -0.04 7.32 7.48 1tlyA1 GLY 28 H -0.20 0.04 -0.44 -0.55 8.43 7.28 1tlyA1 GLY 28 HA2 -0.06 0.28 0.80 -0.51 4.01 4.52 1tlyA1 GLY 28 HA3 -0.20 -0.03 0.14 -0.51 4.01 3.40 1tlyA1 PRO 29 HA -1.24 0.06 0.28 -0.51 4.44 3.03 1tlyA1 PRO 29 HB2 -0.31 -0.00 -0.06 -0.04 2.28 1.87 1tlyA1 PRO 29 HB3 -0.96 0.01 -0.01 -0.04 2.02 1.02 1tlyA1 PRO 29 HG2 -0.22 0.03 0.02 -0.04 2.03 1.81 1tlyA1 PRO 29 HG3 -1.95 0.08 0.01 -0.04 2.03 0.13 1tlyA1 PRO 29 HD2 -0.32 0.06 0.09 -0.04 3.68 3.47 1tlyA1 PRO 29 HD3 -0.33 0.16 0.15 -0.04 3.65 3.58 1tlyA1 GLN 30 H -0.33 0.10 -0.22 -0.55 8.47 7.47 1tlyA1 GLN 30 HA -0.26 0.15 0.84 -0.75 4.36 4.33 1tlyA1 GLN 30 HB2 -0.26 0.02 -0.06 -0.04 2.15 1.81 1tlyA1 GLN 30 HB3 -0.36 0.03 0.01 -0.04 2.02 1.67 1tlyA1 GLN 30 HG2 -0.71 0.04 -0.25 -0.04 2.40 1.44 1tlyA1 GLN 30 HG3 -0.27 -0.09 -0.15 -0.04 2.39 1.83 1tlyA1 GLN 30 HE21 -0.11 0.01 -0.06 -0.04 6.97 6.77 1tlyA1 GLN 30 HE22 -0.09 -0.02 -0.06 -0.04 7.69 7.48 1tlyA1 ILE 31 H -0.26 0.07 0.09 -0.55 8.25 7.60 1tlyA1 ILE 31 HA -0.32 0.26 0.38 -0.75 4.18 3.75 1tlyA1 ILE 31 HB -0.32 -0.06 0.11 -0.04 1.89 1.59 1tlyA1 ILE 31 HG12 -0.37 0.20 -0.02 -0.04 1.49 1.26 1tlyA1 ILE 31 HG13 -0.29 -0.06 0.04 -0.04 1.21 0.85 1tlyA1 ILE 31 HG23 -0.51 -0.04 -0.12 -0.04 0.93 0.22 1tlyA1 ILE 31 HD13 -0.41 -0.00 0.04 -0.04 0.88 0.47 1tlyA1 ARG 32 H -0.25 0.33 0.21 -0.55 8.46 8.20 1tlyA1 ARG 32 HA -0.12 0.22 0.80 -0.75 4.34 4.48 1tlyA1 ARG 32 HB2 -0.08 -0.11 -0.10 -0.04 1.90 1.57 1tlyA1 ARG 32 HB3 -0.05 -0.01 -0.06 -0.04 1.80 1.65 1tlyA1 ARG 32 HG2 -0.13 0.17 -0.31 -0.04 1.67 1.36 1tlyA1 ARG 32 HG3 -0.17 0.16 -0.43 -0.04 1.67 1.19 1tlyA1 ARG 32 HD2 -0.11 0.01 -0.14 -0.04 3.22 2.94 1tlyA1 ARG 32 HD3 -0.07 -0.09 -0.16 -0.04 3.22 2.86 1tlyA1 ASN 33 H -0.02 0.38 0.13 -0.55 8.53 8.47 1tlyA1 ASN 33 HA 0.05 0.11 0.68 -0.75 4.76 4.84 1tlyA1 ASN 33 HB2 0.05 0.01 0.17 -0.04 2.88 3.07 1tlyA1 ASN 33 HB3 0.13 0.16 0.20 -0.04 2.79 3.23 1tlyA1 ASN 33 HD21 -0.09 0.05 -0.13 -0.04 7.03 6.82 1tlyA1 ASN 33 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.68 1tlyA1 ASP 34 H 0.11 0.20 0.23 -0.55 8.40 8.39 1tlyA1 ASP 34 HA 0.10 0.21 0.91 -0.75 4.63 5.11 1tlyA1 ASP 34 HB2 0.29 -0.05 -0.08 -0.04 2.71 2.83 1tlyA1 ASP 34 HB3 0.29 0.06 0.06 -0.04 2.70 3.08 1tlyA1 THR 35 H 0.16 0.30 0.31 -0.55 8.28 8.51 1tlyA1 THR 35 HA -0.09 0.52 1.17 -0.75 4.39 5.24 1tlyA1 THR 35 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1tlyA1 THR 35 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1tlyA1 TYR 36 H -0.28 0.49 0.43 -0.55 8.29 8.38 1tlyA1 TYR 36 HA 0.08 -0.06 0.48 -0.75 4.56 4.30 1tlyA1 TYR 36 HB2 0.09 0.41 0.09 -0.04 3.06 3.61 1tlyA1 TYR 36 HB3 0.08 0.05 0.00 -0.04 2.98 3.07 1tlyA1 TYR 36 HD2 0.10 0.11 -0.47 -0.04 7.15 6.86 1tlyA1 TYR 36 HE2 0.13 -0.02 -0.24 -0.04 6.85 6.67 1tlyA1 LEU 37 H 0.26 0.56 0.27 -0.55 8.37 8.91 1tlyA1 LEU 37 HA 0.16 0.26 1.01 -0.75 4.35 5.02 1tlyA1 LEU 37 HB2 0.16 0.05 0.13 -0.04 1.64 1.94 1tlyA1 LEU 37 HB3 0.16 -0.00 0.10 -0.04 1.64 1.86 1tlyA1 LEU 37 HG 0.11 0.02 0.04 -0.04 1.64 1.77 1tlyA1 LEU 37 HD13 0.11 0.01 0.05 -0.04 0.93 1.06 1tlyA1 LEU 37 HD23 0.11 0.01 -0.06 -0.04 0.89 0.92 1tlyA1 GLU 38 H 0.19 0.49 0.43 -0.55 8.60 9.17 1tlyA1 GLU 38 HA 0.27 0.42 1.11 -0.75 4.29 5.34 1tlyA1 GLU 38 HB2 0.37 0.00 -0.29 -0.04 2.09 2.13 1tlyA1 GLU 38 HB3 0.19 -0.08 -0.08 -0.04 1.99 1.97 1tlyA1 GLU 38 HG2 0.17 -0.01 -0.47 -0.04 2.34 1.99 1tlyA1 GLU 38 HG3 0.30 0.04 -0.18 -0.04 2.34 2.46 1tlyA1 TYR 39 H 0.30 0.63 0.43 -0.55 8.29 9.10 1tlyA1 TYR 39 HA 0.13 0.27 1.18 -0.75 4.56 5.39 1tlyA1 TYR 39 HB2 0.10 -0.01 0.09 -0.04 3.06 3.19 1tlyA1 TYR 39 HB3 0.10 -0.06 0.21 -0.04 2.98 3.19 1tlyA1 TYR 39 HD2 0.08 -0.06 -0.05 -0.04 7.15 7.08 1tlyA1 TYR 39 HE2 0.11 -0.05 -0.10 -0.04 6.85 6.77 1tlyA1 GLU 40 H -0.39 0.76 0.44 -0.55 8.60 8.87 1tlyA1 GLU 40 HA -0.26 0.26 1.16 -0.75 4.29 4.70 1tlyA1 GLU 40 HB2 -0.09 -0.02 -0.00 -0.04 2.09 1.93 1tlyA1 GLU 40 HB3 -0.12 0.03 -0.10 -0.04 1.99 1.75 1tlyA1 GLU 40 HG2 -0.01 0.09 0.01 -0.04 2.34 2.39 1tlyA1 GLU 40 HG3 0.02 -0.07 -0.27 -0.04 2.34 1.98 1tlyA1 ALA 41 H -0.35 0.48 0.29 -0.55 8.40 8.27 1tlyA1 ALA 41 HA -0.43 0.45 0.87 -0.75 4.34 4.48 1tlyA1 ALA 41 HB3 -0.35 -0.02 -0.09 -0.04 1.41 0.91 1tlyA1 PHE 42 H -0.36 0.59 0.32 -0.55 8.34 8.34 1tlyA1 PHE 42 HA -0.18 0.26 1.09 -0.75 4.62 5.04 1tlyA1 PHE 42 HB2 -0.05 -0.06 0.00 -0.04 3.15 2.99 1tlyA1 PHE 42 HB3 -0.09 -0.02 0.14 -0.04 3.06 3.05 1tlyA1 PHE 42 HD2 0.04 -0.01 0.03 -0.04 7.28 7.30 1tlyA1 PHE 42 HE2 -0.13 -0.04 -0.07 -0.04 7.38 7.10 1tlyA1 PHE 42 HZ -0.14 -0.06 -0.06 -0.04 7.32 7.02 1tlyA1 ALA 43 H -0.62 0.65 0.40 -0.55 8.40 8.28 1tlyA1 ALA 43 HA -0.46 0.58 1.09 -0.75 4.34 4.79 1tlyA1 ALA 43 HB3 0.12 -0.04 -0.06 -0.04 1.41 1.38 1tlyA1 LYS 44 H 0.08 0.28 0.07 -0.55 8.42 8.30 1tlyA1 LYS 44 HA -0.34 0.09 0.74 -0.75 4.32 4.06 1tlyA1 LYS 44 HB2 -0.38 0.07 -0.10 -0.04 1.87 1.42 1tlyA1 LYS 44 HB3 -0.09 0.05 0.13 -0.04 1.79 1.84 1tlyA1 LYS 44 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1tlyA1 LYS 44 HG3 -0.03 -0.04 -0.26 -0.04 1.46 1.09 1tlyA1 LYS 44 HD2 -0.14 0.02 -0.08 -0.04 1.69 1.46 1tlyA1 LYS 44 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 1tlyA1 LYS 44 HE2 0.05 0.00 -0.09 -0.04 2.99 2.92 1tlyA1 LYS 44 HE3 0.05 -0.00 -0.18 -0.04 2.99 2.81 1tlyA1 LYS 45 H -0.22 0.78 0.30 -0.55 8.42 8.73 1tlyA1 LYS 45 HA -0.12 0.16 0.94 -0.75 4.32 4.55 1tlyA1 LYS 45 HB2 -0.53 0.02 -0.04 -0.04 1.87 1.28 1tlyA1 LYS 45 HB3 -0.30 -0.00 0.14 -0.04 1.79 1.59 1tlyA1 LYS 45 HG2 -0.30 -0.08 -0.08 -0.04 1.46 0.96 1tlyA1 LYS 45 HG3 -0.41 0.03 0.08 -0.04 1.46 1.11 1tlyA1 LYS 45 HD2 -1.34 0.03 -0.01 -0.04 1.69 0.32 1tlyA1 LYS 45 HD3 -0.78 0.01 -0.02 -0.04 1.68 0.85 1tlyA1 LYS 45 HE2 -0.23 0.01 -0.00 -0.04 2.99 2.72 1tlyA1 LYS 45 HE3 -0.30 0.02 -0.01 -0.04 2.99 2.65 1tlyA1 ASP 46 H -0.04 0.19 0.12 -0.55 8.40 8.12 1tlyA1 ASP 46 HA 0.06 0.05 0.32 -0.75 4.63 4.31 1tlyA1 ASP 46 HB2 0.13 0.03 0.05 -0.04 2.71 2.89 1tlyA1 ASP 46 HB3 0.06 0.03 0.14 -0.04 2.70 2.90 1tlyA1 TRP 47 H -0.21 0.04 -0.09 -0.55 7.97 7.17 1tlyA1 TRP 47 HA 0.11 0.20 1.26 -0.75 4.62 5.44 1tlyA1 TRP 47 HB2 0.15 -0.04 0.21 -0.04 3.23 3.51 1tlyA1 TRP 47 HB3 0.08 0.01 0.00 -0.04 3.23 3.28 1tlyA1 TRP 47 HD1 0.01 -0.04 -0.03 -0.04 7.22 7.12 1tlyA1 TRP 47 HE1 -0.08 -0.00 -0.03 -0.04 10.20 10.05 1tlyA1 TRP 47 HE3 0.36 -0.09 -0.03 -0.04 7.59 7.79 1tlyA1 TRP 47 HZ2 -0.16 0.00 -0.04 -0.04 7.44 7.20 1tlyA1 TRP 47 HZ3 0.48 -0.01 -0.04 -0.04 7.13 7.52 1tlyA1 TRP 47 HH2 -0.09 0.00 -0.05 -0.04 7.19 7.01 1tlyA1 PHE 48 H -0.20 0.94 0.28 -0.55 8.34 8.81 1tlyA1 PHE 48 HA -0.02 0.09 0.81 -0.75 4.62 4.75 1tlyA1 PHE 48 HB2 -0.38 0.13 0.22 -0.04 3.15 3.08 1tlyA1 PHE 48 HB3 -1.29 -0.13 -0.26 -0.04 3.06 1.34 1tlyA1 PHE 48 HD2 -0.65 -0.02 0.02 -0.04 7.28 6.59 1tlyA1 PHE 48 HE2 -0.11 -0.03 -0.12 -0.04 7.38 7.09 1tlyA1 PHE 48 HZ 0.14 -0.00 -0.15 -0.04 7.32 7.26 1tlyA1 ASP 49 H -0.26 0.36 0.29 -0.55 8.40 8.24 1tlyA1 ASP 49 HA -0.65 0.17 0.97 -0.75 4.63 4.36 1tlyA1 ASP 49 HB2 -0.32 0.13 0.20 -0.04 2.71 2.68 1tlyA1 ASP 49 HB3 -0.18 -0.06 -0.03 -0.04 2.70 2.39 1tlyA1 PHE 50 H -0.53 0.75 0.38 -0.55 8.34 8.39 1tlyA1 PHE 50 HA -0.26 0.30 0.87 -0.75 4.62 4.78 1tlyA1 PHE 50 HB2 -0.30 0.04 -0.16 -0.04 3.15 2.69 1tlyA1 PHE 50 HB3 -0.38 -0.07 -0.10 -0.04 3.06 2.47 1tlyA1 PHE 50 HD2 -0.18 -0.05 -0.28 -0.04 7.28 6.72 1tlyA1 PHE 50 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.07 1tlyA1 PHE 50 HZ 0.00 -0.03 -0.15 -0.04 7.32 7.10 1tlyA1 TYR 51 H -1.01 0.36 0.22 -0.55 8.29 7.31 1tlyA1 TYR 51 HA -0.48 0.33 0.97 -0.75 4.56 4.62 1tlyA1 TYR 51 HB2 -0.07 0.04 -0.01 -0.04 3.06 2.98 1tlyA1 TYR 51 HB3 -0.31 -0.02 0.06 -0.04 2.98 2.66 1tlyA1 TYR 51 HD2 -0.14 -0.00 -0.07 -0.04 7.15 6.90 1tlyA1 TYR 51 HE2 -0.07 -0.04 -0.15 -0.04 6.85 6.55 1tlyA1 GLY 52 H -1.19 0.55 0.41 -0.55 8.43 7.66 1tlyA1 GLY 52 HA2 -0.64 0.23 0.78 -0.51 4.01 3.87 1tlyA1 GLY 52 HA3 -0.40 -0.04 0.46 -0.51 4.01 3.52 1tlyA1 TYR 53 H -0.42 0.56 0.42 -0.55 8.29 8.29 1tlyA1 TYR 53 HA -0.13 0.35 0.88 -0.75 4.56 4.91 1tlyA1 TYR 53 HB2 -0.02 0.02 0.03 -0.04 3.06 3.05 1tlyA1 TYR 53 HB3 -0.25 0.02 -0.21 -0.04 2.98 2.49 1tlyA1 TYR 53 HD2 0.03 0.02 -0.32 -0.04 7.15 6.83 1tlyA1 TYR 53 HE2 0.15 -0.01 -0.17 -0.04 6.85 6.78 1tlyA1 ALA 54 H 0.25 0.63 0.42 -0.55 8.40 9.15 1tlyA1 ALA 54 HA 0.09 0.30 1.17 -0.75 4.34 5.14 1tlyA1 ALA 54 HB3 0.16 -0.02 0.04 -0.04 1.41 1.55 1tlyA1 ASP 55 H 0.23 0.82 0.44 -0.55 8.40 9.34 1tlyA1 ASP 55 HA 0.23 0.37 1.20 -0.75 4.63 5.68 1tlyA1 ASP 55 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.68 1tlyA1 ASP 55 HB3 -0.45 0.01 -0.05 -0.04 2.70 2.17 1tlyA1 ALA 56 H 0.19 0.74 0.34 -0.55 8.40 9.12 1tlyA1 ALA 56 HA 0.07 0.13 0.66 -0.75 4.34 4.45 1tlyA1 ALA 56 HB3 0.10 0.01 -0.09 -0.04 1.41 1.39 1tlyA1 PRO 57 HA 0.14 0.01 0.67 -0.51 4.44 4.76 1tlyA1 PRO 57 HB2 0.06 0.06 0.31 -0.04 2.28 2.68 1tlyA1 PRO 57 HB3 0.07 0.00 -0.64 -0.04 2.02 1.41 1tlyA1 PRO 57 HG2 0.04 0.07 0.46 -0.04 2.03 2.57 1tlyA1 PRO 57 HG3 0.04 0.01 0.22 -0.04 2.03 2.25 1tlyA1 PRO 57 HD2 0.06 0.18 -0.95 -0.04 3.68 2.93 1tlyA1 PRO 57 HD3 0.05 0.11 0.10 -0.04 3.65 3.87 1tlyA1 VAL 58 H 0.14 0.21 0.26 -0.55 8.24 8.29 1tlyA1 VAL 58 HA 0.11 0.03 0.14 -0.75 4.13 3.65 1tlyA1 VAL 58 HB 0.07 0.00 -0.01 -0.04 2.12 2.14 1tlyA1 VAL 58 HG13 0.05 0.01 0.04 -0.04 0.97 1.03 1tlyA1 VAL 58 HG23 0.08 0.01 0.09 -0.04 0.95 1.08 1tlyA1 PRO 75 HA 0.04 -0.01 0.30 -0.51 4.44 4.25 1tlyA1 PRO 75 HB2 0.03 0.07 -0.09 -0.04 2.28 2.25 1tlyA1 PRO 75 HB3 0.02 0.00 -0.02 -0.04 2.02 1.98 1tlyA1 PRO 75 HG2 0.02 -0.18 0.10 -0.04 2.03 1.93 1tlyA1 PRO 75 HG3 0.02 -0.03 -0.22 -0.04 2.03 1.76 1tlyA1 PRO 75 HD2 0.02 -0.03 0.02 -0.04 3.68 3.65 1tlyA1 PRO 75 HD3 0.02 0.01 -0.01 -0.04 3.65 3.63 1tlyA1 LEU 76 H 0.04 0.08 0.07 -0.55 8.37 8.01 1tlyA1 LEU 76 HA 0.08 0.24 0.54 -0.75 4.35 4.46 1tlyA1 LEU 76 HB2 0.07 0.24 0.23 -0.04 1.64 2.14 1tlyA1 LEU 76 HB3 0.08 -0.11 -0.07 -0.04 1.64 1.49 1tlyA1 LEU 76 HG 0.13 -0.09 -0.40 -0.04 1.64 1.24 1tlyA1 LEU 76 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 1tlyA1 LEU 76 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.91 1tlyA1 PHE 77 H 0.15 0.64 0.35 -0.55 8.34 8.93 1tlyA1 PHE 77 HA -0.10 0.25 1.18 -0.75 4.62 5.19 1tlyA1 PHE 77 HB2 -0.08 -0.06 0.00 -0.04 3.15 2.97 1tlyA1 PHE 77 HB3 -0.07 -0.04 0.18 -0.04 3.06 3.09 1tlyA1 PHE 77 HD2 -0.03 -0.08 -0.15 -0.04 7.28 6.97 1tlyA1 PHE 77 HE2 -0.03 -0.03 -0.19 -0.04 7.38 7.10 1tlyA1 PHE 77 HZ -0.13 -0.02 -0.15 -0.04 7.32 6.98 1tlyA1 MET 78 H -0.53 0.69 0.44 -0.55 8.47 8.54 1tlyA1 MET 78 HA -0.27 0.32 1.27 -0.75 4.52 5.09 1tlyA1 MET 78 HB2 -0.13 0.05 0.10 -0.04 2.15 2.13 1tlyA1 MET 78 HB3 -0.04 -0.06 -0.05 -0.04 2.03 1.85 1tlyA1 MET 78 HG2 0.06 -0.03 -0.02 -0.04 2.63 2.60 1tlyA1 MET 78 HG3 -0.17 -0.06 -0.02 -0.04 2.56 2.27 1tlyA1 MET 78 HE3 0.01 0.00 -0.09 -0.04 2.10 1.98 1tlyA1 GLU 79 H -0.65 0.61 0.39 -0.55 8.60 8.41 1tlyA1 GLU 79 HA -0.41 0.29 1.01 -0.75 4.29 4.44 1tlyA1 GLU 79 HB2 -0.42 -0.03 -0.12 -0.04 2.09 1.48 1tlyA1 GLU 79 HB3 -0.90 -0.05 0.09 -0.04 1.99 1.10 1tlyA1 GLU 79 HG2 -0.13 0.03 -0.23 -0.04 2.34 1.97 1tlyA1 GLU 79 HG3 -0.16 0.04 -0.10 -0.04 2.34 2.09 1tlyA1 ILE 80 H -0.13 0.69 0.41 -0.55 8.25 8.67 1tlyA1 ILE 80 HA -0.26 0.18 1.28 -0.75 4.18 4.64 1tlyA1 ILE 80 HB 0.34 0.01 0.08 -0.04 1.89 2.28 1tlyA1 ILE 80 HG12 0.16 0.06 0.14 -0.04 1.49 1.81 1tlyA1 ILE 80 HG13 0.15 -0.04 0.02 -0.04 1.21 1.29 1tlyA1 ILE 80 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 1tlyA1 ILE 80 HD13 0.14 -0.00 -0.04 -0.04 0.88 0.93 1tlyA1 GLU 81 H -0.48 0.72 0.37 -0.55 8.60 8.66 1tlyA1 GLU 81 HA 0.00 0.45 1.20 -0.75 4.29 5.19 1tlyA1 GLU 81 HB2 -0.13 0.02 0.21 -0.04 2.09 2.14 1tlyA1 GLU 81 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.97 1tlyA1 GLU 81 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 1tlyA1 GLU 81 HG3 -0.05 -0.05 -0.36 -0.04 2.34 1.84 1tlyA1 PRO 82 HA 0.09 0.17 0.93 -0.51 4.44 5.12 1tlyA1 PRO 82 HB2 0.06 0.03 0.00 -0.04 2.28 2.33 1tlyA1 PRO 82 HB3 0.43 -0.02 0.07 -0.04 2.02 2.45 1tlyA1 PRO 82 HG2 0.20 0.01 0.12 -0.04 2.03 2.31 1tlyA1 PRO 82 HG3 0.22 -0.00 0.01 -0.04 2.03 2.22 1tlyA1 PRO 82 HD2 0.14 0.23 -0.01 -0.04 3.68 4.00 1tlyA1 PRO 82 HD3 0.24 -0.03 -0.12 -0.04 3.65 3.71 1tlyA1 ARG 83 H -0.25 0.60 0.42 -0.55 8.46 8.67 1tlyA1 ARG 83 HA -0.07 0.31 1.03 -0.75 4.34 4.86 1tlyA1 ARG 83 HB2 -0.23 -0.04 0.06 -0.04 1.90 1.65 1tlyA1 ARG 83 HB3 -0.01 -0.07 -0.11 -0.04 1.80 1.58 1tlyA1 ARG 83 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.52 1tlyA1 ARG 83 HG3 -0.11 0.11 -0.34 -0.04 1.67 1.28 1tlyA1 ARG 83 HD2 -0.09 -0.07 -0.17 -0.04 3.22 2.85 1tlyA1 ARG 83 HD3 -0.08 0.01 -0.16 -0.04 3.22 2.94 1tlyA1 PHE 84 H 0.38 0.61 0.35 -0.55 8.34 9.13 1tlyA1 PHE 84 HA 0.48 0.25 1.13 -0.75 4.62 5.73 1tlyA1 PHE 84 HB2 0.50 -0.06 0.18 -0.04 3.15 3.73 1tlyA1 PHE 84 HB3 0.51 0.06 0.10 -0.04 3.06 3.69 1tlyA1 PHE 84 HD2 0.42 0.07 0.01 -0.04 7.28 7.74 1tlyA1 PHE 84 HE2 0.15 0.01 -0.10 -0.04 7.38 7.40 1tlyA1 PHE 84 HZ 0.19 -0.01 -0.09 -0.04 7.32 7.38 1tlyA1 SER 85 H 0.48 0.82 0.38 -0.55 8.46 9.59 1tlyA1 SER 85 HA -0.23 0.15 0.76 -0.75 4.49 4.42 1tlyA1 SER 85 HB2 0.00 0.09 0.08 -0.04 3.95 4.08 1tlyA1 SER 85 HB3 0.24 0.05 0.33 -0.04 3.93 4.51 1tlyA1 ILE 86 H 0.11 0.59 0.45 -0.55 8.25 8.85 1tlyA1 ILE 86 HA 0.17 0.09 0.48 -0.75 4.18 4.16 1tlyA1 ILE 86 HB 0.21 -0.02 0.09 -0.04 1.89 2.12 1tlyA1 ILE 86 HG12 0.21 0.02 -0.01 -0.04 1.49 1.68 1tlyA1 ILE 86 HG13 0.30 -0.03 -0.03 -0.04 1.21 1.41 1tlyA1 ILE 86 HG23 0.08 0.02 -0.03 -0.04 0.93 0.95 1tlyA1 ILE 86 HD13 0.23 0.01 -0.11 -0.04 0.88 0.97 1tlyA1 ASP 87 H 0.08 0.14 0.08 -0.55 8.40 8.16 1tlyA1 ASP 87 HA 0.09 0.21 0.44 -0.75 4.63 4.62 1tlyA1 ASP 87 HB2 0.05 -0.07 0.21 -0.04 2.71 2.85 1tlyA1 ASP 87 HB3 0.09 0.06 0.01 -0.04 2.70 2.82 1tlyA1 LYS 88 H 0.09 0.07 -0.06 -0.55 8.42 7.96 1tlyA1 LYS 88 HA 0.09 0.04 0.33 -0.75 4.32 4.03 1tlyA1 LYS 88 HB2 0.23 -0.02 0.21 -0.04 1.87 2.25 1tlyA1 LYS 88 HB3 0.24 0.02 -0.02 -0.04 1.79 1.99 1tlyA1 LYS 88 HG2 0.21 0.41 0.03 -0.04 1.46 2.06 1tlyA1 LYS 88 HG3 0.15 -0.03 0.00 -0.04 1.46 1.54 1tlyA1 LYS 88 HD2 0.09 -0.12 0.00 -0.04 1.69 1.62 1tlyA1 LYS 88 HD3 0.07 -0.08 0.12 -0.04 1.68 1.75 1tlyA1 LYS 88 HE2 0.09 -0.02 0.02 -0.04 2.99 3.03 1tlyA1 LYS 88 HE3 0.07 -0.04 0.02 -0.04 2.99 2.99 1tlyA1 LEU 89 H 0.14 0.44 -0.27 -0.55 8.37 8.13 1tlyA1 LEU 89 HA -0.02 0.06 0.53 -0.75 4.35 4.16 1tlyA1 LEU 89 HB2 0.11 0.02 0.18 -0.04 1.64 1.90 1tlyA1 LEU 89 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1tlyA1 LEU 89 HG 0.27 0.09 0.15 -0.04 1.64 2.11 1tlyA1 LEU 89 HD13 0.29 -0.03 -0.05 -0.04 0.93 1.10 1tlyA1 LEU 89 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.62 1tlyA1 THR 90 H 0.06 0.84 0.15 -0.55 8.28 8.79 1tlyA1 THR 90 HA 0.01 0.01 0.47 -0.75 4.39 4.12 1tlyA1 THR 90 HB 0.04 0.07 0.12 -0.04 4.32 4.52 1tlyA1 THR 90 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 1tlyA1 ASN 91 H 0.04 0.33 -0.59 -0.55 8.53 7.76 1tlyA1 ASN 91 HA 0.04 -0.03 0.24 -0.75 4.76 4.25 1tlyA1 ASN 91 HB2 0.00 0.10 -0.15 -0.04 2.88 2.80 1tlyA1 ASN 91 HB3 0.01 0.10 0.09 -0.04 2.79 2.95 1tlyA1 ASN 91 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 1tlyA1 ASN 91 HD22 0.02 0.01 0.23 -0.04 7.74 7.96 1tlyA1 THR 92 H 0.05 0.25 -0.14 -0.55 8.28 7.89 1tlyA1 THR 92 HA 0.03 0.13 0.75 -0.75 4.39 4.54 1tlyA1 THR 92 HB 0.03 -0.09 -0.05 -0.04 4.32 4.17 1tlyA1 THR 92 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 1tlyA1 ASP 93 H 0.05 0.19 0.05 -0.55 8.40 8.15 1tlyA1 ASP 93 HA 0.10 -0.03 0.46 -0.75 4.63 4.40 1tlyA1 ASP 93 HB2 0.06 0.02 0.14 -0.04 2.71 2.89 1tlyA1 ASP 93 HB3 0.07 0.04 0.23 -0.04 2.70 3.00 1tlyA1 LEU 94 H 0.16 0.14 0.37 -0.55 8.37 8.50 1tlyA1 LEU 94 HA 0.09 0.16 0.56 -0.75 4.35 4.41 1tlyA1 LEU 94 HB2 0.38 -0.12 0.07 -0.04 1.64 1.92 1tlyA1 LEU 94 HB3 -0.03 0.00 0.13 -0.04 1.64 1.70 1tlyA1 LEU 94 HG 0.10 0.33 0.13 -0.04 1.64 2.15 1tlyA1 LEU 94 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 1tlyA1 LEU 94 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.66 1tlyA1 SER 95 H 0.20 -0.10 -0.45 -0.55 8.46 7.56 1tlyA1 SER 95 HA 0.35 0.17 0.35 -0.75 4.49 4.61 1tlyA1 SER 95 HB2 0.15 0.03 0.15 -0.04 3.95 4.24 1tlyA1 SER 95 HB3 0.16 -0.07 0.04 -0.04 3.93 4.01 1tlyA1 PHE 96 H 0.42 0.59 0.18 -0.55 8.34 8.98 1tlyA1 PHE 96 HA 0.17 0.01 0.59 -0.75 4.62 4.64 1tlyA1 PHE 96 HB2 0.16 0.14 -0.09 -0.04 3.15 3.31 1tlyA1 PHE 96 HB3 0.33 0.02 -0.01 -0.04 3.06 3.35 1tlyA1 PHE 96 HD2 0.11 0.01 0.01 -0.04 7.28 7.37 1tlyA1 PHE 96 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 1tlyA1 PHE 96 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.31 1tlyA1 GLY 97 H -0.10 0.13 0.10 -0.55 8.43 8.01 1tlyA1 GLY 97 HA2 -0.21 0.03 0.34 -0.51 4.01 3.66 1tlyA1 GLY 97 HA3 -0.45 0.08 0.52 -0.51 4.01 3.65 1tlyA1 PRO 98 HA -0.16 0.14 0.55 -0.51 4.44 4.46 1tlyA1 PRO 98 HB2 -0.66 -0.01 0.03 -0.04 2.28 1.59 1tlyA1 PRO 98 HB3 -0.26 0.14 0.13 -0.04 2.02 1.99 1tlyA1 PRO 98 HG2 -0.21 0.03 0.08 -0.04 2.03 1.89 1tlyA1 PRO 98 HG3 -0.15 0.06 0.08 -0.04 2.03 1.98 1tlyA1 PRO 98 HD2 -0.17 0.13 0.26 -0.04 3.68 3.87 1tlyA1 PRO 98 HD3 -0.15 0.06 0.25 -0.04 3.65 3.78 1tlyA1 PHE 99 H 0.03 0.35 -0.24 -0.55 8.34 7.93 1tlyA1 PHE 99 HA -0.18 0.13 0.66 -0.75 4.62 4.47 1tlyA1 PHE 99 HB2 0.24 0.19 0.27 -0.04 3.15 3.81 1tlyA1 PHE 99 HB3 -0.50 -0.02 0.06 -0.04 3.06 2.56 1tlyA1 PHE 99 HD2 -0.29 0.16 0.10 -0.04 7.28 7.22 1tlyA1 PHE 99 HE2 0.05 -0.02 -0.02 -0.04 7.38 7.35 1tlyA1 PHE 99 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.35 1tlyA1 LYS 100 H -0.09 0.54 0.47 -0.55 8.42 8.78 1tlyA1 LYS 100 HA 0.04 0.05 0.42 -0.75 4.32 4.08 1tlyA1 LYS 100 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.92 1tlyA1 LYS 100 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 1tlyA1 LYS 100 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1tlyA1 LYS 100 HG3 -0.06 0.17 0.09 -0.04 1.46 1.62 1tlyA1 LYS 100 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 1tlyA1 LYS 100 HD3 -0.02 -0.00 -0.23 -0.04 1.68 1.39 1tlyA1 LYS 100 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1tlyA1 LYS 100 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1tlyA1 GLU 101 H -0.13 0.18 0.19 -0.55 8.60 8.29 1tlyA1 GLU 101 HA 0.02 0.14 0.74 -0.75 4.29 4.44 1tlyA1 GLU 101 HB2 0.03 0.03 -0.23 -0.04 2.09 1.88 1tlyA1 GLU 101 HB3 0.04 -0.02 -0.08 -0.04 1.99 1.89 1tlyA1 GLU 101 HG2 -0.32 -0.05 0.14 -0.04 2.34 2.07 1tlyA1 GLU 101 HG3 -0.02 0.03 0.16 -0.04 2.34 2.47 1tlyA1 TRP 102 H 0.07 0.09 0.26 -0.55 7.97 7.85 1tlyA1 TRP 102 HA 0.21 0.39 1.14 -0.75 4.62 5.60 1tlyA1 TRP 102 HB2 0.05 -0.13 0.14 -0.04 3.23 3.25 1tlyA1 TRP 102 HB3 0.11 0.07 0.14 -0.04 3.23 3.51 1tlyA1 TRP 102 HD1 0.09 -0.14 -0.25 -0.04 7.22 6.88 1tlyA1 TRP 102 HE1 0.18 0.21 -0.05 -0.04 10.20 10.49 1tlyA1 TRP 102 HE3 0.13 0.05 0.12 -0.04 7.59 7.85 1tlyA1 TRP 102 HZ2 -0.30 0.03 0.01 -0.04 7.44 7.15 1tlyA1 TRP 102 HZ3 0.05 -0.03 -0.06 -0.04 7.13 7.06 1tlyA1 TRP 102 HH2 -0.48 -0.03 -0.02 -0.04 7.19 6.61 1tlyA1 TYR 103 H 0.53 0.65 0.36 -0.55 8.29 9.27 1tlyA1 TYR 103 HA 0.32 0.13 1.25 -0.75 4.56 5.50 1tlyA1 TYR 103 HB2 0.17 -0.08 -0.16 -0.04 3.06 2.94 1tlyA1 TYR 103 HB3 0.21 0.08 -0.18 -0.04 2.98 3.05 1tlyA1 TYR 103 HD2 0.09 0.01 -0.60 -0.04 7.15 6.60 1tlyA1 TYR 103 HE2 0.01 -0.01 -0.26 -0.04 6.85 6.55 1tlyA1 PHE 104 H 0.61 0.72 0.40 -0.55 8.34 9.52 1tlyA1 PHE 104 HA 0.29 0.21 0.88 -0.75 4.62 5.25 1tlyA1 PHE 104 HB2 0.28 -0.01 0.17 -0.04 3.15 3.55 1tlyA1 PHE 104 HB3 0.49 -0.07 0.32 -0.04 3.06 3.77 1tlyA1 PHE 104 HD2 0.25 0.09 0.13 -0.04 7.28 7.71 1tlyA1 PHE 104 HE2 0.20 -0.03 0.01 -0.04 7.38 7.52 1tlyA1 PHE 104 HZ 0.30 -0.01 -0.03 -0.04 7.32 7.54 1tlyA1 ALA 105 H 0.40 0.71 0.27 -0.55 8.40 9.24 1tlyA1 ALA 105 HA 0.15 0.18 0.98 -0.75 4.34 4.89 1tlyA1 ALA 105 HB3 0.15 -0.02 -0.21 -0.04 1.41 1.30 1tlyA1 ASN 106 H 0.19 0.48 0.23 -0.55 8.53 8.89 1tlyA1 ASN 106 HA 0.47 0.32 1.05 -0.75 4.76 5.85 1tlyA1 ASN 106 HB2 0.23 0.10 0.17 -0.04 2.88 3.34 1tlyA1 ASN 106 HB3 0.49 -0.06 0.02 -0.04 2.79 3.20 1tlyA1 ASN 106 HD21 -1.62 -0.07 -0.27 -0.04 7.03 5.03 1tlyA1 ASN 106 HD22 -0.21 0.06 -0.45 -0.04 7.74 7.09 1tlyA1 ASN 107 H 0.29 0.67 0.25 -0.55 8.53 9.20 1tlyA1 ASN 107 HA 0.05 0.29 1.04 -0.75 4.76 5.39 1tlyA1 ASN 107 HB2 -0.38 -0.02 -0.13 -0.04 2.88 2.30 1tlyA1 ASN 107 HB3 -0.35 -0.07 0.14 -0.04 2.79 2.48 1tlyA1 ASN 107 HD21 -0.06 -0.07 -0.20 -0.04 7.03 6.66 1tlyA1 ASN 107 HD22 -0.02 0.24 -0.02 -0.04 7.74 7.90 1tlyA1 TYR 108 H 0.15 0.66 0.30 -0.55 8.29 8.86 1tlyA1 TYR 108 HA 0.14 0.35 1.28 -0.75 4.56 5.58 1tlyA1 TYR 108 HB2 -0.23 -0.02 0.03 -0.04 3.06 2.79 1tlyA1 TYR 108 HB3 -0.10 -0.04 0.17 -0.04 2.98 2.97 1tlyA1 TYR 108 HD2 -0.04 0.05 -0.11 -0.04 7.15 7.02 1tlyA1 TYR 108 HE2 -0.07 -0.06 -0.17 -0.04 6.85 6.51 1tlyA1 ILE 109 H -0.25 0.68 0.41 -0.55 8.25 8.54 1tlyA1 ILE 109 HA -0.49 0.25 1.25 -0.75 4.18 4.43 1tlyA1 ILE 109 HB -0.09 -0.06 0.13 -0.04 1.89 1.82 1tlyA1 ILE 109 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.36 1tlyA1 ILE 109 HG13 -0.12 0.04 -0.15 -0.04 1.21 0.94 1tlyA1 ILE 109 HG23 -0.28 -0.00 -0.19 -0.04 0.93 0.43 1tlyA1 ILE 109 HD13 0.13 -0.04 -0.27 -0.04 0.88 0.65 1tlyA1 TYR 110 H -0.61 0.82 0.43 -0.55 8.29 8.37 1tlyA1 TYR 110 HA -0.38 0.34 1.10 -0.75 4.56 4.86 1tlyA1 TYR 110 HB2 -0.45 -0.01 -0.04 -0.04 3.06 2.52 1tlyA1 TYR 110 HB3 -0.37 -0.03 0.13 -0.04 2.98 2.66 1tlyA1 TYR 110 HD2 -0.13 -0.03 -0.01 -0.04 7.15 6.94 1tlyA1 TYR 110 HE2 -0.07 -0.00 -0.07 -0.04 6.85 6.67 1tlyA1 ASP 111 H -0.71 0.67 0.33 -0.55 8.40 8.14 1tlyA1 ASP 111 HA -0.30 0.20 1.10 -0.75 4.63 4.87 1tlyA1 ASP 111 HB2 0.06 0.03 -0.12 -0.04 2.71 2.64 1tlyA1 ASP 111 HB3 -0.10 -0.12 0.19 -0.04 2.70 2.63 1tlyA1 MET 112 H -0.36 0.64 0.31 -0.55 8.47 8.52 1tlyA1 MET 112 HA -0.36 0.01 0.47 -0.75 4.52 3.89 1tlyA1 MET 112 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 1tlyA1 MET 112 HB3 -0.02 -0.03 0.08 -0.04 2.03 2.01 1tlyA1 MET 112 HG2 0.02 0.16 -0.05 -0.04 2.63 2.73 1tlyA1 MET 112 HG3 0.10 -0.06 0.07 -0.04 2.56 2.63 1tlyA1 MET 112 HE3 0.20 -0.02 -0.03 -0.04 2.10 2.22 1tlyA1 GLY 113 H -0.03 -0.04 -0.10 -0.55 8.43 7.72 1tlyA1 GLY 113 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1tlyA1 GLY 113 HA3 0.05 0.27 0.22 -0.51 4.01 4.03 1tlyA1 ARG 114 H 0.03 0.07 0.16 -0.55 8.46 8.17 1tlyA1 ARG 114 HA 0.02 0.18 0.62 -0.75 4.34 4.41 1tlyA1 ARG 114 HB2 0.02 -0.05 0.08 -0.04 1.90 1.90 1tlyA1 ARG 114 HB3 0.01 0.03 0.11 -0.04 1.80 1.91 1tlyA1 ARG 114 HG2 0.02 0.05 -0.01 -0.04 1.67 1.69 1tlyA1 ARG 114 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 1tlyA1 ARG 114 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1tlyA1 ARG 114 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1tlyA1 ASN 115 H 0.03 -0.04 -0.11 -0.55 8.53 7.86 1tlyA1 ASN 115 HA 0.01 0.30 0.82 -0.75 4.76 5.14 1tlyA1 ASN 115 HB2 0.03 -0.47 0.16 -0.04 2.88 2.55 1tlyA1 ASN 115 HB3 0.02 0.06 0.22 -0.04 2.79 3.04 1tlyA1 ASN 115 HD21 0.01 0.10 -0.00 -0.04 7.03 7.10 1tlyA1 ASN 115 HD22 0.02 -0.06 0.03 -0.04 7.74 7.70 1tlyA1 LYS 116 H 0.01 0.11 0.19 -0.55 8.42 8.18 1tlyA1 LYS 116 HA 0.01 0.27 0.66 -0.75 4.32 4.51 1tlyA1 LYS 116 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 1tlyA1 LYS 116 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1tlyA1 LYS 116 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 1tlyA1 LYS 116 HG3 0.01 0.05 0.06 -0.04 1.46 1.55 1tlyA1 LYS 116 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1tlyA1 LYS 116 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1tlyA1 LYS 116 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1tlyA1 LYS 116 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1tlyA1 ASP 117 H 0.02 -0.17 0.08 -0.55 8.40 7.78 1tlyA1 ASP 117 HA 0.02 0.19 0.63 -0.75 4.63 4.72 1tlyA1 ASP 117 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 1tlyA1 ASP 117 HB3 0.03 -0.08 0.11 -0.04 2.70 2.72 1tlyA1 GLY 118 H 0.05 -0.05 -0.09 -0.55 8.43 7.79 1tlyA1 GLY 118 HA2 0.25 0.17 0.49 -0.51 4.01 4.42 1tlyA1 GLY 118 HA3 0.14 -0.05 0.35 -0.51 4.01 3.94 1tlyA1 ARG 119 H -0.02 0.31 -0.75 -0.55 8.46 7.45 1tlyA1 ARG 119 HA -0.08 0.25 0.82 -0.75 4.34 4.57 1tlyA1 ARG 119 HB2 -0.18 0.18 0.13 -0.04 1.90 1.98 1tlyA1 ARG 119 HB3 -0.06 0.19 -0.30 -0.04 1.80 1.59 1tlyA1 ARG 119 HG2 -0.06 -0.02 -0.18 -0.04 1.67 1.37 1tlyA1 ARG 119 HG3 -0.08 -0.12 -0.25 -0.04 1.67 1.19 1tlyA1 ARG 119 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.12 1tlyA1 ARG 119 HD3 0.00 -0.08 0.01 -0.04 3.22 3.12 1tlyA1 GLN 120 H -0.34 0.63 0.29 -0.55 8.47 8.50 1tlyA1 GLN 120 HA -0.32 0.19 0.50 -0.75 4.36 3.97 1tlyA1 GLN 120 HB2 -0.98 -0.01 -0.20 -0.04 2.15 0.92 1tlyA1 GLN 120 HB3 -0.25 -0.06 -0.01 -0.04 2.02 1.66 1tlyA1 GLN 120 HG2 -0.12 0.05 -0.36 -0.04 2.40 1.92 1tlyA1 GLN 120 HG3 -0.15 0.07 0.00 -0.04 2.39 2.27 1tlyA1 GLN 120 HE21 0.30 -0.00 -0.14 -0.04 6.97 7.09 1tlyA1 GLN 120 HE22 0.25 -0.03 -0.15 -0.04 7.69 7.72 1tlyA1 SER 121 H -0.01 0.70 0.22 -0.55 8.46 8.82 1tlyA1 SER 121 HA 0.06 0.27 0.96 -0.75 4.49 5.03 1tlyA1 SER 121 HB2 0.16 0.02 -0.00 -0.04 3.95 4.09 1tlyA1 SER 121 HB3 0.30 -0.22 0.29 -0.04 3.93 4.26 1tlyA1 THR 122 H -0.05 0.76 0.34 -0.55 8.28 8.79 1tlyA1 THR 122 HA 0.15 0.21 1.25 -0.75 4.39 5.25 1tlyA1 THR 122 HB 0.03 -0.06 0.15 -0.04 4.32 4.40 1tlyA1 THR 122 HG23 -0.21 0.02 -0.18 -0.04 1.22 0.81 1tlyA1 TRP 123 H 0.21 0.61 0.34 -0.55 7.97 8.58 1tlyA1 TRP 123 HA 0.32 0.21 1.23 -0.75 4.62 5.63 1tlyA1 TRP 123 HB2 0.53 -0.03 -0.05 -0.04 3.23 3.63 1tlyA1 TRP 123 HB3 0.14 -0.03 0.22 -0.04 3.23 3.51 1tlyA1 TRP 123 HD1 0.23 0.06 -0.09 -0.04 7.22 7.38 1tlyA1 TRP 123 HE1 0.19 0.03 -0.08 -0.04 10.20 10.30 1tlyA1 TRP 123 HE3 0.48 -0.01 -0.03 -0.04 7.59 7.98 1tlyA1 TRP 123 HZ2 0.24 0.01 -0.05 -0.04 7.44 7.60 1tlyA1 TRP 123 HZ3 0.21 -0.01 -0.04 -0.04 7.13 7.25 1tlyA1 TRP 123 HH2 0.18 -0.00 -0.04 -0.04 7.19 7.29 1tlyA1 TYR 124 H 0.64 0.62 0.27 -0.55 8.29 9.28 1tlyA1 TYR 124 HA 0.10 0.28 1.00 -0.75 4.56 5.18 1tlyA1 TYR 124 HB2 -0.22 0.00 0.24 -0.04 3.06 3.04 1tlyA1 TYR 124 HB3 -0.33 -0.03 -0.07 -0.04 2.98 2.51 1tlyA1 TYR 124 HD2 0.04 0.11 -0.17 -0.04 7.15 7.09 1tlyA1 TYR 124 HE2 0.02 -0.01 -0.26 -0.04 6.85 6.56 1tlyA1 MET 125 H 0.26 0.76 0.49 -0.55 8.47 9.43 1tlyA1 MET 125 HA 0.47 0.39 1.10 -0.75 4.52 5.72 1tlyA1 MET 125 HB2 0.42 0.00 0.12 -0.04 2.15 2.65 1tlyA1 MET 125 HB3 -0.22 -0.02 -0.03 -0.04 2.03 1.73 1tlyA1 MET 125 HG2 -0.02 0.09 0.13 -0.04 2.63 2.80 1tlyA1 MET 125 HG3 0.14 -0.04 -0.02 -0.04 2.56 2.60 1tlyA1 MET 125 HE3 -1.56 -0.02 -0.08 -0.04 2.10 0.40 1tlyA1 GLY 126 H 0.49 0.52 0.41 -0.55 8.43 9.30 1tlyA1 GLY 126 HA2 0.27 -0.02 0.51 -0.51 4.01 4.26 1tlyA1 GLY 126 HA3 0.22 0.33 0.85 -0.51 4.01 4.90 1tlyA1 LEU 127 H 0.15 0.34 0.40 -0.55 8.37 8.71 1tlyA1 LEU 127 HA 0.31 0.30 1.20 -0.75 4.35 5.41 1tlyA1 LEU 127 HB2 0.19 -0.03 0.13 -0.04 1.64 1.89 1tlyA1 LEU 127 HB3 0.21 -0.03 0.25 -0.04 1.64 2.02 1tlyA1 LEU 127 HG 0.16 -0.03 0.06 -0.04 1.64 1.79 1tlyA1 LEU 127 HD13 0.62 0.00 -0.15 -0.04 0.93 1.36 1tlyA1 LEU 127 HD23 0.42 0.00 0.20 -0.04 0.89 1.47 1tlyA1 GLY 128 H 0.36 0.59 0.51 -0.55 8.43 9.35 1tlyA1 GLY 128 HA2 0.12 0.28 1.23 -0.51 4.01 5.13 1tlyA1 GLY 128 HA3 0.13 -0.03 0.38 -0.51 4.01 3.98 1tlyA1 THR 129 H 0.05 0.49 0.42 -0.55 8.28 8.68 1tlyA1 THR 129 HA 0.04 0.11 0.69 -0.75 4.39 4.48 1tlyA1 THR 129 HB -0.61 0.06 -0.13 -0.04 4.32 3.60 1tlyA1 THR 129 HG23 0.08 0.01 -0.11 -0.04 1.22 1.16 1tlyA1 ASP 130 H -0.10 0.30 0.31 -0.55 8.40 8.36 1tlyA1 ASP 130 HA -0.03 0.26 1.11 -0.75 4.63 5.22 1tlyA1 ASP 130 HB2 0.06 -0.15 0.20 -0.04 2.71 2.78 1tlyA1 ASP 130 HB3 0.01 0.08 0.07 -0.04 2.70 2.82 1tlyA1 ILE 131 H -0.07 0.74 0.37 -0.55 8.25 8.74 1tlyA1 ILE 131 HA -0.27 0.26 1.01 -0.75 4.18 4.43 1tlyA1 ILE 131 HB -0.10 -0.02 0.03 -0.04 1.89 1.76 1tlyA1 ILE 131 HG12 -0.24 0.00 -0.12 -0.04 1.49 1.09 1tlyA1 ILE 131 HG13 -0.56 0.03 -0.20 -0.04 1.21 0.44 1tlyA1 ILE 131 HG23 -0.22 -0.03 -0.29 -0.04 0.93 0.34 1tlyA1 ILE 131 HD13 -0.03 -0.04 -0.28 -0.04 0.88 0.49 1tlyA1 ASP 132 H -0.19 0.68 0.36 -0.55 8.40 8.71 1tlyA1 ASP 132 HA -0.06 0.12 0.97 -0.75 4.63 4.91 1tlyA1 ASP 132 HB2 -0.06 0.03 0.14 -0.04 2.71 2.78 1tlyA1 ASP 132 HB3 -0.08 0.02 0.31 -0.04 2.70 2.90 1tlyA1 THR 133 H -0.06 0.27 0.12 -0.55 8.28 8.06 1tlyA1 THR 133 HA -0.08 0.18 0.62 -0.75 4.39 4.36 1tlyA1 THR 133 HB -0.06 0.03 0.08 -0.04 4.32 4.33 1tlyA1 THR 133 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.03 1tlyA1 GLY 134 H -0.04 0.08 -0.19 -0.55 8.43 7.74 1tlyA1 GLY 134 HA2 -0.03 0.01 0.29 -0.51 4.01 3.78 1tlyA1 GLY 134 HA3 -0.03 0.09 0.41 -0.51 4.01 3.96 1tlyA1 LEU 135 H -0.04 -0.11 -0.56 -0.55 8.37 7.12 1tlyA1 LEU 135 HA -0.04 0.21 0.76 -0.75 4.35 4.52 1tlyA1 LEU 135 HB2 -0.05 -0.11 -0.08 -0.04 1.64 1.35 1tlyA1 LEU 135 HB3 -0.06 0.06 -0.01 -0.04 1.64 1.59 1tlyA1 LEU 135 HG -0.05 0.16 -0.20 -0.04 1.64 1.51 1tlyA1 LEU 135 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.75 1tlyA1 LEU 135 HD23 -0.05 0.02 0.00 -0.04 0.89 0.82 1tlyA1 PRO 136 HA -0.03 0.11 0.56 -0.51 4.44 4.56 1tlyA1 PRO 136 HB2 -0.07 0.08 0.30 -0.04 2.28 2.54 1tlyA1 PRO 136 HB3 -0.04 0.02 0.15 -0.04 2.02 2.10 1tlyA1 PRO 136 HG2 -0.05 0.05 0.11 -0.04 2.03 2.09 1tlyA1 PRO 136 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 1tlyA1 PRO 136 HD2 -0.06 0.11 0.10 -0.04 3.68 3.79 1tlyA1 PRO 136 HD3 -0.05 0.11 0.22 -0.04 3.65 3.89 1tlyA1 MET 137 H -0.03 0.52 -0.01 -0.55 8.47 8.40 1tlyA1 MET 137 HA -0.10 0.22 0.83 -0.75 4.52 4.72 1tlyA1 MET 137 HB2 -0.03 0.09 0.15 -0.04 2.15 2.33 1tlyA1 MET 137 HB3 -0.07 0.02 -0.21 -0.04 2.03 1.73 1tlyA1 MET 137 HG2 -0.05 -0.12 -0.27 -0.04 2.63 2.15 1tlyA1 MET 137 HG3 -0.02 -0.03 -0.41 -0.04 2.56 2.06 1tlyA1 MET 137 HE3 -0.10 0.00 -0.12 -0.04 2.10 1.84 1tlyA1 SER 138 H 0.06 0.59 0.45 -0.55 8.46 9.02 1tlyA1 SER 138 HA 0.05 0.17 0.96 -0.75 4.49 4.91 1tlyA1 SER 138 HB2 0.20 -0.11 0.20 -0.04 3.95 4.19 1tlyA1 SER 138 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 1tlyA1 LEU 139 H 0.02 0.32 0.30 -0.55 8.37 8.46 1tlyA1 LEU 139 HA 0.12 0.23 1.03 -0.75 4.35 4.98 1tlyA1 LEU 139 HB2 0.03 -0.00 -0.17 -0.04 1.64 1.46 1tlyA1 LEU 139 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1tlyA1 LEU 139 HG 0.02 -0.01 -0.07 -0.04 1.64 1.53 1tlyA1 LEU 139 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.64 1tlyA1 LEU 139 HD23 0.19 0.02 -0.01 -0.04 0.89 1.05 1tlyA1 SER 140 H 0.05 0.66 0.43 -0.55 8.46 9.05 1tlyA1 SER 140 HA -0.01 0.19 1.13 -0.75 4.49 5.04 1tlyA1 SER 140 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.97 1tlyA1 SER 140 HB3 -0.06 0.03 0.10 -0.04 3.93 3.96 1tlyA1 MET 141 H 0.02 0.44 0.34 -0.55 8.47 8.73 1tlyA1 MET 141 HA -0.06 0.32 1.09 -0.75 4.52 5.12 1tlyA1 MET 141 HB2 0.20 -0.05 0.05 -0.04 2.15 2.30 1tlyA1 MET 141 HB3 0.42 0.03 0.01 -0.04 2.03 2.46 1tlyA1 MET 141 HG2 0.33 0.03 0.02 -0.04 2.63 2.97 1tlyA1 MET 141 HG3 0.13 -0.04 -0.42 -0.04 2.56 2.20 1tlyA1 MET 141 HE3 0.35 0.00 -0.06 -0.04 2.10 2.36 1tlyA1 ASN 142 H -0.15 0.57 0.43 -0.55 8.53 8.83 1tlyA1 ASN 142 HA 0.01 0.25 1.03 -0.75 4.76 5.30 1tlyA1 ASN 142 HB2 -0.10 -0.06 -0.02 -0.04 2.88 2.67 1tlyA1 ASN 142 HB3 -0.53 0.04 -0.06 -0.04 2.79 2.20 1tlyA1 ASN 142 HD21 -0.04 -0.01 -0.29 -0.04 7.03 6.65 1tlyA1 ASN 142 HD22 -0.03 0.19 -0.16 -0.04 7.74 7.69 1tlyA1 VAL 143 H -0.10 0.71 0.39 -0.55 8.24 8.69 1tlyA1 VAL 143 HA 0.34 0.30 1.13 -0.75 4.13 5.15 1tlyA1 VAL 143 HB 0.30 0.01 0.06 -0.04 2.12 2.45 1tlyA1 VAL 143 HG13 0.43 -0.01 -0.02 -0.04 0.97 1.33 1tlyA1 VAL 143 HG23 0.19 -0.05 0.16 -0.04 0.95 1.21 1tlyA1 TYR 144 H 0.49 0.52 0.40 -0.55 8.29 9.14 1tlyA1 TYR 144 HA 0.28 0.24 1.03 -0.75 4.56 5.36 1tlyA1 TYR 144 HB2 0.42 -0.07 -0.12 -0.04 3.06 3.25 1tlyA1 TYR 144 HB3 0.33 0.04 -0.08 -0.04 2.98 3.24 1tlyA1 TYR 144 HD2 0.21 0.15 -0.40 -0.04 7.15 7.07 1tlyA1 TYR 144 HE2 0.08 -0.05 -0.43 -0.04 6.85 6.41 1tlyA1 ALA 145 H 0.37 0.82 0.57 -0.55 8.40 9.62 1tlyA1 ALA 145 HA 0.16 0.17 0.90 -0.75 4.34 4.82 1tlyA1 ALA 145 HB3 0.21 -0.01 0.14 -0.04 1.41 1.71 1tlyA1 LYS 146 H -0.01 0.40 0.25 -0.55 8.42 8.51 1tlyA1 LYS 146 HA -0.07 0.21 1.14 -0.75 4.32 4.84 1tlyA1 LYS 146 HB2 -0.63 0.10 -0.10 -0.04 1.87 1.21 1tlyA1 LYS 146 HB3 -0.50 -0.13 -0.31 -0.04 1.79 0.81 1tlyA1 LYS 146 HG2 -0.30 0.13 -0.04 -0.04 1.46 1.20 1tlyA1 LYS 146 HG3 -0.36 -0.10 -0.22 -0.04 1.46 0.73 1tlyA1 LYS 146 HD2 -0.82 -0.06 -0.22 -0.04 1.69 0.55 1tlyA1 LYS 146 HD3 -0.76 -0.08 -0.18 -0.04 1.68 0.62 1tlyA1 LYS 146 HE2 -0.33 -0.04 -0.20 -0.04 2.99 2.38 1tlyA1 LYS 146 HE3 -0.22 -0.09 -0.13 -0.04 2.99 2.51 1tlyA1 TYR 147 H -0.42 0.48 0.40 -0.55 8.29 8.19 1tlyA1 TYR 147 HA -1.04 0.18 1.08 -0.75 4.56 4.01 1tlyA1 TYR 147 HB2 -2.23 -0.02 0.06 -0.04 3.06 0.82 1tlyA1 TYR 147 HB3 -1.12 -0.05 0.15 -0.04 2.98 1.92 1tlyA1 TYR 147 HD2 -2.62 -0.06 -0.23 -0.04 7.15 4.20 1tlyA1 TYR 147 HE2 -1.33 -0.05 -0.14 -0.04 6.85 5.29 1tlyA1 GLN 148 H -1.25 0.77 0.40 -0.55 8.47 7.85 1tlyA1 GLN 148 HA -0.37 0.10 1.04 -0.75 4.36 4.37 1tlyA1 GLN 148 HB2 -0.37 -0.03 0.03 -0.04 2.15 1.73 1tlyA1 GLN 148 HB3 -0.48 0.17 0.21 -0.04 2.02 1.88 1tlyA1 GLN 148 HG2 -0.19 -0.01 -0.21 -0.04 2.40 1.94 1tlyA1 GLN 148 HG3 -0.20 0.07 -0.32 -0.04 2.39 1.90 1tlyA1 GLN 148 HE21 -0.06 -0.13 -0.15 -0.04 6.97 6.59 1tlyA1 GLN 148 HE22 -0.06 0.04 -0.06 -0.04 7.69 7.57 1tlyA1 TRP 149 H 0.08 0.60 0.28 -0.55 7.97 8.38 1tlyA1 TRP 149 HA -0.13 0.10 0.89 -0.75 4.62 4.72 1tlyA1 TRP 149 HB2 0.02 0.22 0.33 -0.04 3.23 3.76 1tlyA1 TRP 149 HB3 0.01 -0.13 0.28 -0.04 3.23 3.35 1tlyA1 TRP 149 HD1 0.11 -0.00 0.05 -0.04 7.22 7.34 1tlyA1 TRP 149 HE1 0.12 0.01 -0.02 -0.04 10.20 10.26 1tlyA1 TRP 149 HE3 0.19 0.10 -0.13 -0.04 7.59 7.71 1tlyA1 TRP 149 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.36 1tlyA1 TRP 149 HZ3 0.40 -0.02 -0.08 -0.04 7.13 7.39 1tlyA1 TRP 149 HH2 0.45 -0.00 -0.05 -0.04 7.19 7.55 1tlyA1 GLN 150 H 0.24 0.11 0.21 -0.55 8.47 8.48 1tlyA1 GLN 150 HA 0.01 0.10 0.56 -0.75 4.36 4.27 1tlyA1 GLN 150 HB2 -0.03 -0.09 -0.12 -0.04 2.15 1.87 1tlyA1 GLN 150 HB3 -0.07 0.08 -0.02 -0.04 2.02 1.97 1tlyA1 GLN 150 HG2 0.01 0.14 0.03 -0.04 2.40 2.53 1tlyA1 GLN 150 HG3 0.06 -0.00 0.01 -0.04 2.39 2.42 1tlyA1 GLN 150 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1tlyA1 GLN 150 HE22 0.02 0.08 0.01 -0.04 7.69 7.75 1tlyA1 ASN 151 H -0.08 0.03 0.12 -0.55 8.53 8.05 1tlyA1 ASN 151 HA -0.32 0.11 0.63 -0.75 4.76 4.43 1tlyA1 ASN 151 HB2 -0.09 0.13 -0.29 -0.04 2.88 2.59 1tlyA1 ASN 151 HB3 -0.06 -0.07 0.00 -0.04 2.79 2.62 1tlyA1 ASN 151 HD21 0.01 0.06 -0.07 -0.04 7.03 6.98 1tlyA1 ASN 151 HD22 -0.05 -0.05 -0.13 -0.04 7.74 7.47 1tlyA1 TYR 152 H -0.50 1.02 0.22 -0.55 8.29 8.48 1tlyA1 TYR 152 HA 0.03 0.16 0.49 -0.75 4.56 4.48 1tlyA1 TYR 152 HB2 0.09 0.08 -0.03 -0.04 3.06 3.16 1tlyA1 TYR 152 HB3 0.08 -0.04 0.13 -0.04 2.98 3.10 1tlyA1 TYR 152 HD2 0.07 -0.03 -0.32 -0.04 7.15 6.82 1tlyA1 TYR 152 HE2 0.06 0.05 -0.17 -0.04 6.85 6.75 1tlyA1 GLY 153 H 0.01 -0.09 -0.26 -0.55 8.43 7.55 1tlyA1 GLY 153 HA2 0.02 -0.01 0.30 -0.51 4.01 3.82 1tlyA1 GLY 153 HA3 0.05 0.05 0.44 -0.51 4.01 4.04 1tlyA1 ALA 154 H 0.03 0.50 -0.17 -0.55 8.40 8.21 1tlyA1 ALA 154 HA -0.00 0.10 0.49 -0.75 4.34 4.17 1tlyA1 ALA 154 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.41 1tlyA1 ALA 155 H -0.05 0.10 0.12 -0.55 8.40 8.03 1tlyA1 ALA 155 HA -0.03 0.16 0.39 -0.75 4.34 4.11 1tlyA1 ALA 155 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.37 1tlyA1 ASN 156 H -0.07 0.00 -0.53 -0.55 8.53 7.38 1tlyA1 ASN 156 HA -0.09 0.29 0.79 -0.75 4.76 5.00 1tlyA1 ASN 156 HB2 -0.12 0.02 0.06 -0.04 2.88 2.80 1tlyA1 ASN 156 HB3 -0.08 -0.14 -0.10 -0.04 2.79 2.43 1tlyA1 ASN 156 HD21 -0.09 0.02 -0.12 -0.04 7.03 6.80 1tlyA1 ASN 156 HD22 -0.13 0.00 -0.06 -0.04 7.74 7.51 1tlyA1 GLU 157 H -0.07 0.25 -0.35 -0.55 8.60 7.88 1tlyA1 GLU 157 HA -0.15 0.12 0.39 -0.75 4.29 3.90 1tlyA1 GLU 157 HB2 -0.04 0.02 0.00 -0.04 2.09 2.03 1tlyA1 GLU 157 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 1tlyA1 GLU 157 HG2 -0.06 -0.08 0.03 -0.04 2.34 2.18 1tlyA1 GLU 157 HG3 -0.04 0.27 -0.01 -0.04 2.34 2.52 1tlyA1 ASN 158 H -0.25 0.32 0.15 -0.55 8.53 8.20 1tlyA1 ASN 158 HA -0.56 0.13 0.64 -0.75 4.76 4.22 1tlyA1 ASN 158 HB2 -0.03 0.06 -0.17 -0.04 2.88 2.70 1tlyA1 ASN 158 HB3 0.03 -0.05 0.15 -0.04 2.79 2.88 1tlyA1 ASN 158 HD21 0.13 -0.07 -0.08 -0.04 7.03 6.97 1tlyA1 ASN 158 HD22 0.03 0.02 -0.16 -0.04 7.74 7.59 1tlyA1 GLU 159 H -1.12 0.42 0.29 -0.55 8.60 7.65 1tlyA1 GLU 159 HA -0.01 -0.01 0.43 -0.75 4.29 3.95 1tlyA1 GLU 159 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.10 1tlyA1 GLU 159 HB3 -0.08 0.23 0.07 -0.04 1.99 2.17 1tlyA1 GLU 159 HG2 -0.21 0.17 -0.74 -0.04 2.34 1.52 1tlyA1 GLU 159 HG3 -0.23 -0.09 -0.42 -0.04 2.34 1.55 1tlyA1 TRP 160 H 0.23 0.14 0.21 -0.55 7.97 8.01 1tlyA1 TRP 160 HA -0.12 0.16 0.95 -0.75 4.62 4.86 1tlyA1 TRP 160 HB2 -0.05 -0.04 0.24 -0.04 3.23 3.34 1tlyA1 TRP 160 HB3 -0.11 0.04 0.09 -0.04 3.23 3.21 1tlyA1 TRP 160 HD1 0.01 -0.01 0.06 -0.04 7.22 7.24 1tlyA1 TRP 160 HE1 -0.16 -0.00 -0.02 -0.04 10.20 9.98 1tlyA1 TRP 160 HE3 -0.13 0.12 -0.12 -0.04 7.59 7.41 1tlyA1 TRP 160 HZ2 -0.21 -0.01 -0.03 -0.04 7.44 7.15 1tlyA1 TRP 160 HZ3 -0.15 0.00 -0.23 -0.04 7.13 6.71 1tlyA1 TRP 160 HH2 -0.26 -0.00 -0.05 -0.04 7.19 6.83 1tlyA1 ASP 161 H -0.17 0.61 0.33 -0.55 8.40 8.62 1tlyA1 ASP 161 HA -0.11 0.06 0.73 -0.75 4.63 4.55 1tlyA1 ASP 161 HB2 -0.15 0.11 -0.24 -0.04 2.71 2.39 1tlyA1 ASP 161 HB3 -0.21 0.03 0.02 -0.04 2.70 2.50 1tlyA1 GLY 162 H -0.24 0.20 0.06 -0.55 8.43 7.91 1tlyA1 GLY 162 HA2 -0.32 0.04 0.04 -0.51 4.01 3.27 1tlyA1 GLY 162 HA3 -0.20 0.01 0.26 -0.51 4.01 3.57 1tlyA1 TYR 163 H -0.49 0.71 0.46 -0.55 8.29 8.41 1tlyA1 TYR 163 HA -0.08 0.19 0.95 -0.75 4.56 4.87 1tlyA1 TYR 163 HB2 -2.32 -0.07 0.05 -0.04 3.06 0.67 1tlyA1 TYR 163 HB3 -0.40 0.10 0.23 -0.04 2.98 2.87 1tlyA1 TYR 163 HD2 -0.37 0.08 0.05 -0.04 7.15 6.86 1tlyA1 TYR 163 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 1tlyA1 ARG 164 H 0.32 0.48 0.32 -0.55 8.46 9.03 1tlyA1 ARG 164 HA 0.44 0.36 1.11 -0.75 4.34 5.50 1tlyA1 ARG 164 HB2 0.01 0.03 -0.13 -0.04 1.90 1.77 1tlyA1 ARG 164 HB3 0.01 -0.05 -0.11 -0.04 1.80 1.60 1tlyA1 ARG 164 HG2 0.32 -0.08 -0.48 -0.04 1.67 1.38 1tlyA1 ARG 164 HG3 0.16 0.08 -0.35 -0.04 1.67 1.52 1tlyA1 ARG 164 HD2 -1.27 -0.01 -0.18 -0.04 3.22 1.72 1tlyA1 ARG 164 HD3 -0.32 -0.02 -0.21 -0.04 3.22 2.62 1tlyA1 PHE 165 H 0.83 0.75 0.41 -0.55 8.34 9.78 1tlyA1 PHE 165 HA 0.37 0.35 1.20 -0.75 4.62 5.79 1tlyA1 PHE 165 HB2 0.35 -0.02 0.10 -0.04 3.15 3.54 1tlyA1 PHE 165 HB3 0.38 -0.06 0.24 -0.04 3.06 3.58 1tlyA1 PHE 165 HD2 0.07 0.02 0.02 -0.04 7.28 7.36 1tlyA1 PHE 165 HE2 0.06 -0.04 -0.07 -0.04 7.38 7.29 1tlyA1 PHE 165 HZ 0.08 -0.02 -0.05 -0.04 7.32 7.29 1tlyA1 LYS 166 H -0.14 0.64 0.33 -0.55 8.42 8.69 1tlyA1 LYS 166 HA -0.05 0.38 1.23 -0.75 4.32 5.12 1tlyA1 LYS 166 HB2 0.14 -0.02 -0.13 -0.04 1.87 1.81 1tlyA1 LYS 166 HB3 0.17 -0.06 0.05 -0.04 1.79 1.91 1tlyA1 LYS 166 HG2 -0.07 0.01 -0.36 -0.04 1.46 1.00 1tlyA1 LYS 166 HG3 -0.05 0.01 -0.13 -0.04 1.46 1.25 1tlyA1 LYS 166 HD2 0.05 -0.04 -0.19 -0.04 1.69 1.48 1tlyA1 LYS 166 HD3 -0.13 -0.00 -0.20 -0.04 1.68 1.31 1tlyA1 LYS 166 HE2 0.00 -0.01 -0.18 -0.04 2.99 2.76 1tlyA1 LYS 166 HE3 -0.02 0.02 -0.17 -0.04 2.99 2.78 1tlyA1 ILE 167 H -0.09 0.51 0.37 -0.55 8.25 8.48 1tlyA1 ILE 167 HA -0.13 0.36 1.21 -0.75 4.18 4.86 1tlyA1 ILE 167 HB -0.14 -0.02 0.01 -0.04 1.89 1.69 1tlyA1 ILE 167 HG12 0.23 -0.01 -0.14 -0.04 1.49 1.52 1tlyA1 ILE 167 HG13 0.13 0.12 0.11 -0.04 1.21 1.53 1tlyA1 ILE 167 HG23 0.26 -0.00 0.10 -0.04 0.93 1.24 1tlyA1 ILE 167 HD13 0.28 -0.02 -0.05 -0.04 0.88 1.06 1tlyA1 LYS 168 H -0.02 0.62 0.37 -0.55 8.42 8.84 1tlyA1 LYS 168 HA -0.23 0.26 1.15 -0.75 4.32 4.74 1tlyA1 LYS 168 HB2 -0.11 0.06 0.03 -0.04 1.87 1.81 1tlyA1 LYS 168 HB3 -0.07 -0.04 -0.07 -0.04 1.79 1.56 1tlyA1 LYS 168 HG2 -0.10 -0.02 -0.08 -0.04 1.46 1.22 1tlyA1 LYS 168 HG3 -0.09 -0.04 -0.03 -0.04 1.46 1.26 1tlyA1 LYS 168 HD2 -0.18 -0.00 -0.13 -0.04 1.69 1.34 1tlyA1 LYS 168 HD3 -0.24 0.02 -0.15 -0.04 1.68 1.27 1tlyA1 LYS 168 HE2 -0.40 -0.00 -0.15 -0.04 2.99 2.40 1tlyA1 LYS 168 HE3 -0.23 -0.02 -0.18 -0.04 2.99 2.53 1tlyA1 TYR 169 H -0.61 0.89 0.49 -0.55 8.29 8.51 1tlyA1 TYR 169 HA 0.03 0.20 1.09 -0.75 4.56 5.13 1tlyA1 TYR 169 HB2 0.05 0.06 0.10 -0.04 3.06 3.23 1tlyA1 TYR 169 HB3 0.04 -0.06 0.08 -0.04 2.98 3.00 1tlyA1 TYR 169 HD2 0.11 -0.01 -0.15 -0.04 7.15 7.06 1tlyA1 TYR 169 HE2 0.36 -0.01 -0.09 -0.04 6.85 7.07 1tlyA1 PHE 170 H 0.22 0.48 0.40 -0.55 8.34 8.89 1tlyA1 PHE 170 HA -0.02 0.22 1.12 -0.75 4.62 5.19 1tlyA1 PHE 170 HB2 -0.12 -0.00 -0.02 -0.04 3.15 2.97 1tlyA1 PHE 170 HB3 -0.05 -0.06 0.17 -0.04 3.06 3.07 1tlyA1 PHE 170 HD2 -0.09 0.00 -0.04 -0.04 7.28 7.11 1tlyA1 PHE 170 HE2 -0.09 -0.01 -0.12 -0.04 7.38 7.13 1tlyA1 PHE 170 HZ -0.09 0.01 -0.10 -0.04 7.32 7.09 1tlyA1 VAL 171 H -0.33 0.71 0.34 -0.55 8.24 8.42 1tlyA1 VAL 171 HA -0.40 0.28 1.20 -0.75 4.13 4.46 1tlyA1 VAL 171 HB 0.09 -0.08 0.16 -0.04 2.12 2.25 1tlyA1 VAL 171 HG13 -0.12 0.04 -0.14 -0.04 0.97 0.72 1tlyA1 VAL 171 HG23 0.04 -0.03 -0.25 -0.04 0.95 0.66 1tlyA1 PRO 172 HA -0.25 -0.03 0.55 -0.51 4.44 4.21 1tlyA1 PRO 172 HB2 -0.14 0.06 0.12 -0.04 2.28 2.29 1tlyA1 PRO 172 HB3 -0.09 0.01 0.05 -0.04 2.02 1.94 1tlyA1 PRO 172 HG2 -0.11 0.03 0.03 -0.04 2.03 1.94 1tlyA1 PRO 172 HG3 -0.35 -0.01 0.01 -0.04 2.03 1.64 1tlyA1 PRO 172 HD2 -0.29 0.43 0.31 -0.04 3.68 4.09 1tlyA1 PRO 172 HD3 -0.89 0.08 0.01 -0.04 3.65 2.82 1tlyA1 ILE 173 H -0.10 0.37 0.46 -0.55 8.25 8.44 1tlyA1 ILE 173 HA -0.09 0.18 0.92 -0.75 4.18 4.44 1tlyA1 ILE 173 HB -0.07 0.03 0.08 -0.04 1.89 1.88 1tlyA1 ILE 173 HG12 -0.07 0.02 -0.06 -0.04 1.49 1.33 1tlyA1 ILE 173 HG13 -0.05 0.08 0.02 -0.04 1.21 1.22 1tlyA1 ILE 173 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 1tlyA1 ILE 173 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 1tlyA1 THR 174 H -0.08 0.29 0.28 -0.55 8.28 8.22 1tlyA1 THR 174 HA -0.06 0.17 0.58 -0.75 4.39 4.33 1tlyA1 THR 174 HB -0.07 -0.15 0.25 -0.04 4.32 4.31 1tlyA1 THR 174 HG23 -0.07 0.00 -0.16 -0.04 1.22 0.95 1tlyA1 ASP 175 H -0.06 0.19 0.22 -0.55 8.40 8.20 1tlyA1 ASP 175 HA -0.07 0.27 1.09 -0.75 4.63 5.17 1tlyA1 ASP 175 HB2 -0.03 -0.04 0.17 -0.04 2.71 2.77 1tlyA1 ASP 175 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1tlyA1 LEU 176 H -0.10 0.68 0.22 -0.55 8.37 8.62 1tlyA1 LEU 176 HA -0.17 0.09 0.77 -0.75 4.35 4.29 1tlyA1 LEU 176 HB2 -0.30 0.08 -0.17 -0.04 1.64 1.21 1tlyA1 LEU 176 HB3 -0.29 -0.02 -0.03 -0.04 1.64 1.25 1tlyA1 LEU 176 HG -0.73 0.02 -0.06 -0.04 1.64 0.83 1tlyA1 LEU 176 HD13 -1.04 0.00 -0.22 -0.04 0.93 -0.37 1tlyA1 LEU 176 HD23 -1.40 -0.00 0.01 -0.04 0.89 -0.54 1tlyA1 TRP 177 H 0.10 0.18 0.12 -0.55 7.97 7.83 1tlyA1 TRP 177 HA 0.05 0.05 0.34 -0.75 4.62 4.31 1tlyA1 TRP 177 HB2 0.11 0.13 -0.09 -0.04 3.23 3.33 1tlyA1 TRP 177 HB3 0.11 0.03 0.20 -0.04 3.23 3.53 1tlyA1 TRP 177 HD1 0.02 0.01 0.09 -0.04 7.22 7.29 1tlyA1 TRP 177 HE1 -0.01 0.02 0.01 -0.04 10.20 10.19 1tlyA1 TRP 177 HE3 0.02 0.02 -0.07 -0.04 7.59 7.52 1tlyA1 TRP 177 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.38 1tlyA1 TRP 177 HZ3 -0.03 0.00 -0.04 -0.04 7.13 7.02 1tlyA1 TRP 177 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 1tlyA1 GLY 178 H 0.17 0.07 -0.28 -0.55 8.43 7.84 1tlyA1 GLY 178 HA2 0.16 -0.01 0.30 -0.51 4.01 3.95 1tlyA1 GLY 178 HA3 0.31 0.11 0.53 -0.51 4.01 4.45 1tlyA1 GLY 179 H 0.03 0.41 -0.52 -0.55 8.43 7.80 1tlyA1 GLY 179 HA2 -0.33 0.22 0.90 -0.51 4.01 4.30 1tlyA1 GLY 179 HA3 -0.93 -0.01 0.17 -0.51 4.01 2.73 1tlyA1 GLN 180 H -0.21 0.70 0.33 -0.55 8.47 8.74 1tlyA1 GLN 180 HA -0.08 0.16 1.18 -0.75 4.36 4.86 1tlyA1 GLN 180 HB2 -0.06 0.06 0.24 -0.04 2.15 2.34 1tlyA1 GLN 180 HB3 -0.04 0.03 0.02 -0.04 2.02 1.99 1tlyA1 GLN 180 HG2 -0.04 0.01 -0.03 -0.04 2.40 2.30 1tlyA1 GLN 180 HG3 -0.04 -0.03 -0.15 -0.04 2.39 2.12 1tlyA1 GLN 180 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1tlyA1 GLN 180 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.55 1tlyA1 LEU 181 H -0.10 0.46 0.37 -0.55 8.37 8.55 1tlyA1 LEU 181 HA -0.05 0.28 0.90 -0.75 4.35 4.72 1tlyA1 LEU 181 HB2 -0.16 -0.05 0.03 -0.04 1.64 1.42 1tlyA1 LEU 181 HB3 -0.12 -0.10 0.10 -0.04 1.64 1.49 1tlyA1 LEU 181 HG -0.05 0.07 -0.18 -0.04 1.64 1.44 1tlyA1 LEU 181 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.78 1tlyA1 LEU 181 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 1tlyA1 SER 182 H 0.00 0.63 0.51 -0.55 8.46 9.05 1tlyA1 SER 182 HA -0.04 0.02 0.92 -0.75 4.49 4.64 1tlyA1 SER 182 HB2 -0.07 0.02 0.02 -0.04 3.95 3.87 1tlyA1 SER 182 HB3 0.04 0.03 -0.16 -0.04 3.93 3.80 1tlyA1 TYR 183 H -0.01 0.66 0.35 -0.55 8.29 8.74 1tlyA1 TYR 183 HA 0.01 0.38 1.26 -0.75 4.56 5.45 1tlyA1 TYR 183 HB2 -0.03 -0.04 0.04 -0.04 3.06 2.99 1tlyA1 TYR 183 HB3 -0.06 0.07 0.19 -0.04 2.98 3.14 1tlyA1 TYR 183 HD2 0.06 -0.02 -0.10 -0.04 7.15 7.06 1tlyA1 TYR 183 HE2 0.40 -0.04 -0.08 -0.04 6.85 7.09 1tlyA1 ILE 184 H -0.56 0.71 0.46 -0.55 8.25 8.31 1tlyA1 ILE 184 HA -0.18 0.30 1.22 -0.75 4.18 4.77 1tlyA1 ILE 184 HB -0.19 -0.07 0.05 -0.04 1.89 1.64 1tlyA1 ILE 184 HG12 0.23 0.04 -0.06 -0.04 1.49 1.66 1tlyA1 ILE 184 HG13 0.05 -0.08 -0.48 -0.04 1.21 0.65 1tlyA1 ILE 184 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.61 1tlyA1 ILE 184 HD13 -0.15 -0.00 -0.15 -0.04 0.88 0.53 1tlyA1 GLY 185 H -0.44 0.70 0.41 -0.55 8.43 8.56 1tlyA1 GLY 185 HA2 -0.67 0.27 0.99 -0.51 4.01 4.09 1tlyA1 GLY 185 HA3 -0.62 -0.00 0.43 -0.51 4.01 3.30 1tlyA1 PHE 186 H -0.87 0.46 0.39 -0.55 8.34 7.76 1tlyA1 PHE 186 HA -0.40 0.34 0.92 -0.75 4.62 4.74 1tlyA1 PHE 186 HB2 -0.22 0.04 0.04 -0.04 3.15 2.97 1tlyA1 PHE 186 HB3 -0.32 -0.00 0.03 -0.04 3.06 2.73 1tlyA1 PHE 186 HD2 -0.25 0.02 -0.35 -0.04 7.28 6.67 1tlyA1 PHE 186 HE2 -0.19 0.00 -0.18 -0.04 7.38 6.97 1tlyA1 PHE 186 HZ -0.17 -0.01 -0.17 -0.04 7.32 6.93 1tlyA1 THR 187 H 0.00 0.65 0.46 -0.55 8.28 8.84 1tlyA1 THR 187 HA -0.17 0.26 1.16 -0.75 4.39 4.89 1tlyA1 THR 187 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1tlyA1 THR 187 HG23 -0.76 -0.01 -0.16 -0.04 1.22 0.25 1tlyA1 ASN 188 H -0.17 0.57 0.29 -0.55 8.53 8.67 1tlyA1 ASN 188 HA 0.04 0.26 1.03 -0.75 4.76 5.33 1tlyA1 ASN 188 HB2 0.03 -0.00 0.19 -0.04 2.88 3.06 1tlyA1 ASN 188 HB3 0.04 0.01 -0.05 -0.04 2.79 2.76 1tlyA1 ASN 188 HD21 -0.04 0.01 -0.16 -0.04 7.03 6.80 1tlyA1 ASN 188 HD22 0.08 -0.03 -0.10 -0.04 7.74 7.66 1tlyA1 PHE 189 H 0.42 0.81 0.33 -0.55 8.34 9.35 1tlyA1 PHE 189 HA 0.25 0.14 0.97 -0.75 4.62 5.23 1tlyA1 PHE 189 HB2 0.45 -0.05 0.28 -0.04 3.15 3.79 1tlyA1 PHE 189 HB3 0.28 0.01 0.06 -0.04 3.06 3.38 1tlyA1 PHE 189 HD2 0.21 0.10 -0.01 -0.04 7.28 7.55 1tlyA1 PHE 189 HE2 0.13 -0.00 -0.05 -0.04 7.38 7.42 1tlyA1 PHE 189 HZ 0.12 0.00 -0.06 -0.04 7.32 7.34 1tlyA1 ASP 190 H 0.37 0.81 0.44 -0.55 8.40 9.47 1tlyA1 ASP 190 HA 0.41 0.34 1.16 -0.75 4.63 5.79 1tlyA1 ASP 190 HB2 0.26 -0.01 0.12 -0.04 2.71 3.03 1tlyA1 ASP 190 HB3 0.23 0.02 0.01 -0.04 2.70 2.91 1tlyA1 TRP 191 H -0.01 0.67 0.44 -0.55 7.97 8.52 1tlyA1 TRP 191 HA 0.18 0.11 0.73 -0.75 4.62 4.89 1tlyA1 TRP 191 HB2 0.16 -0.04 0.14 -0.04 3.23 3.44 1tlyA1 TRP 191 HB3 0.20 0.05 -0.32 -0.04 3.23 3.12 1tlyA1 TRP 191 HD1 0.13 -0.02 -0.10 -0.04 7.22 7.20 1tlyA1 TRP 191 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 1tlyA1 TRP 191 HE3 0.30 -0.05 -0.36 -0.04 7.59 7.44 1tlyA1 TRP 191 HZ2 -0.11 0.02 -0.05 -0.04 7.44 7.25 1tlyA1 TRP 191 HZ3 0.37 -0.05 -0.13 -0.04 7.13 7.28 1tlyA1 TRP 191 HH2 0.20 0.02 -0.12 -0.04 7.19 7.25 1tlyA1 GLY 192 H 0.29 0.16 0.17 -0.55 8.43 8.50 1tlyA1 GLY 192 HA2 0.18 0.04 0.41 -0.51 4.01 4.13 1tlyA1 GLY 192 HA3 0.01 0.07 0.62 -0.51 4.01 4.19 1tlyA1 SER 193 H 0.03 0.41 -0.06 -0.55 8.46 8.29 1tlyA1 SER 193 HA -0.08 -0.02 0.51 -0.75 4.49 4.16 1tlyA1 SER 193 HB2 -0.03 0.05 -0.04 -0.04 3.95 3.89 1tlyA1 SER 193 HB3 0.02 0.23 0.07 -0.04 3.93 4.21 1tlyA1 ASP 194 H -0.04 0.11 0.17 -0.55 8.40 8.10 1tlyA1 ASP 194 HA 0.01 0.25 0.95 -0.75 4.63 5.09 1tlyA1 ASP 194 HB2 -0.00 -0.01 0.17 -0.04 2.71 2.82 1tlyA1 ASP 194 HB3 -0.01 0.06 0.09 -0.04 2.70 2.79 1tlyA1 LEU 195 H -0.04 0.04 -0.11 -0.55 8.37 7.71 1tlyA1 LEU 195 HA -0.05 0.06 0.25 -0.75 4.35 3.85 1tlyA1 LEU 195 HB2 -0.06 0.14 -0.09 -0.04 1.64 1.59 1tlyA1 LEU 195 HB3 -0.11 -0.07 -0.02 -0.04 1.64 1.40 1tlyA1 LEU 195 HG -0.08 0.01 -0.04 -0.04 1.64 1.49 1tlyA1 LEU 195 HD13 -0.15 0.04 -0.01 -0.04 0.93 0.76 1tlyA1 LEU 195 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 1tlyA1 GLY 196 H -0.08 0.11 -0.10 -0.55 8.43 7.81 1tlyA1 GLY 196 HA2 -0.05 -0.02 0.14 -0.51 4.01 3.58 1tlyA1 GLY 196 HA3 -0.02 0.10 0.16 -0.51 4.01 3.75 1tlyA1 ASP 197 H -0.00 0.79 -0.53 -0.55 8.40 8.11 1tlyA1 ASP 197 HA 0.01 0.04 0.44 -0.75 4.63 4.36 1tlyA1 ASP 197 HB2 0.00 0.29 0.22 -0.04 2.71 3.18 1tlyA1 ASP 197 HB3 0.01 -0.04 0.03 -0.04 2.70 2.67 1tlyA1 ASP 198 H -0.02 0.40 -0.05 -0.55 8.40 8.18 1tlyA1 ASP 198 HA -0.01 0.17 0.44 -0.75 4.63 4.48 1tlyA1 ASP 198 HB2 -0.03 -0.12 -0.07 -0.04 2.71 2.45 1tlyA1 ASP 198 HB3 -0.02 0.02 0.13 -0.04 2.70 2.78 1tlyA1 SER 199 H -0.03 0.19 -0.74 -0.55 8.46 7.33 1tlyA1 SER 199 HA -0.03 0.16 0.83 -0.75 4.49 4.70 1tlyA1 SER 199 HB2 -0.07 -0.01 0.06 -0.04 3.95 3.89 1tlyA1 SER 199 HB3 -0.07 -0.02 0.14 -0.04 3.93 3.94 1tlyA1 GLY 200 H -0.00 0.02 0.12 -0.55 8.43 8.02 1tlyA1 GLY 200 HA2 0.00 0.22 0.53 -0.51 4.01 4.25 1tlyA1 GLY 200 HA3 0.01 0.00 0.44 -0.51 4.01 3.95 1tlyA1 ASN 201 H 0.01 0.15 0.20 -0.55 8.53 8.35 1tlyA1 ASN 201 HA 0.01 0.09 0.92 -0.75 4.76 5.03 1tlyA1 ASN 201 HB2 0.01 -0.03 0.01 -0.04 2.88 2.83 1tlyA1 ASN 201 HB3 0.01 0.14 -0.02 -0.04 2.79 2.88 1tlyA1 ASN 201 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 1tlyA1 ASN 201 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1tlyA1 ALA 202 H 0.01 0.70 0.14 -0.55 8.40 8.70 1tlyA1 ALA 202 HA 0.01 0.17 0.79 -0.75 4.34 4.56 1tlyA1 ALA 202 HB3 -0.01 0.08 0.09 -0.04 1.41 1.53 1tlyA1 ILE 203 H -0.03 0.58 0.34 -0.55 8.25 8.58 1tlyA1 ILE 203 HA -0.01 0.07 0.42 -0.75 4.18 3.91 1tlyA1 ILE 203 HB -0.05 -0.04 0.02 -0.04 1.89 1.78 1tlyA1 ILE 203 HG12 -0.01 0.01 0.05 -0.04 1.49 1.49 1tlyA1 ILE 203 HG13 -0.03 0.08 0.21 -0.04 1.21 1.43 1tlyA1 ILE 203 HG23 -0.02 0.00 -0.01 -0.04 0.93 0.87 1tlyA1 ILE 203 HD13 -0.06 -0.04 -0.29 -0.04 0.88 0.45 1tlyA1 ASN 204 H -0.04 0.04 -0.13 -0.55 8.53 7.85 1tlyA1 ASN 204 HA -0.02 0.09 0.37 -0.75 4.76 4.44 1tlyA1 ASN 204 HB2 -0.05 -0.45 0.32 -0.04 2.88 2.66 1tlyA1 ASN 204 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.73 1tlyA1 ASN 204 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 1tlyA1 ASN 204 HD22 -0.02 -0.11 -0.12 -0.04 7.74 7.46 1tlyA1 GLY 205 H -0.00 0.53 -0.47 -0.55 8.43 7.94 1tlyA1 GLY 205 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1tlyA1 GLY 205 HA3 0.00 0.16 0.81 -0.51 4.01 4.47 1tlyA1 ILE 206 H 0.00 0.05 -0.52 -0.55 8.25 7.23 1tlyA1 ILE 206 HA 0.01 0.13 0.50 -0.75 4.18 4.07 1tlyA1 ILE 206 HB 0.01 -0.00 0.10 -0.04 1.89 1.95 1tlyA1 ILE 206 HG12 -0.00 -0.21 -0.10 -0.04 1.49 1.14 1tlyA1 ILE 206 HG13 0.01 0.19 -0.46 -0.04 1.21 0.90 1tlyA1 ILE 206 HG23 0.01 0.02 -0.05 -0.04 0.93 0.88 1tlyA1 ILE 206 HD13 0.01 -0.00 -0.23 -0.04 0.88 0.61 1tlyA1 LYS 207 H 0.02 0.10 0.15 -0.55 8.42 8.13 1tlyA1 LYS 207 HA 0.01 0.11 0.67 -0.75 4.32 4.36 1tlyA1 LYS 207 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 1tlyA1 LYS 207 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 1tlyA1 LYS 207 HG2 0.01 0.07 0.05 -0.04 1.46 1.55 1tlyA1 LYS 207 HG3 0.01 -0.09 0.06 -0.04 1.46 1.41 1tlyA1 LYS 207 HD2 0.01 -0.16 -0.04 -0.04 1.69 1.47 1tlyA1 LYS 207 HD3 0.00 0.27 0.05 -0.04 1.68 1.96 1tlyA1 LYS 207 HE2 0.01 -0.14 0.03 -0.04 2.99 2.86 1tlyA1 LYS 207 HE3 0.01 -0.03 0.12 -0.04 2.99 3.04 1tlyA1 THR 208 H 0.01 0.44 0.13 -0.55 8.28 8.31 1tlyA1 THR 208 HA 0.07 0.05 0.45 -0.75 4.39 4.21 1tlyA1 THR 208 HB 0.15 -0.02 -0.05 -0.04 4.32 4.36 1tlyA1 THR 208 HG23 0.06 -0.01 -0.40 -0.04 1.22 0.82 1tlyA1 ARG 209 H -0.08 0.08 0.02 -0.55 8.46 7.94 1tlyA1 ARG 209 HA -0.21 0.23 1.05 -0.75 4.34 4.66 1tlyA1 ARG 209 HB2 -0.16 -0.31 0.10 -0.04 1.90 1.48 1tlyA1 ARG 209 HB3 -0.26 0.10 0.18 -0.04 1.80 1.78 1tlyA1 ARG 209 HG2 -0.34 -0.13 -0.13 -0.04 1.67 1.03 1tlyA1 ARG 209 HG3 -0.36 -0.07 0.02 -0.04 1.67 1.21 1tlyA1 ARG 209 HD2 -0.93 0.44 0.13 -0.04 3.22 2.82 1tlyA1 ARG 209 HD3 -1.53 -0.02 -0.14 -0.04 3.22 1.48 1tlyA1 THR 210 H -0.12 0.51 0.14 -0.55 8.28 8.25 1tlyA1 THR 210 HA 0.01 0.14 0.89 -0.75 4.39 4.67 1tlyA1 THR 210 HB 0.02 0.04 -0.15 -0.04 4.32 4.18 1tlyA1 THR 210 HG23 0.09 -0.06 -0.09 -0.04 1.22 1.12 1tlyA1 ASN 211 H 0.06 0.16 0.08 -0.55 8.53 8.28 1tlyA1 ASN 211 HA 0.04 0.05 0.25 -0.75 4.76 4.35 1tlyA1 ASN 211 HB2 0.10 -0.06 0.10 -0.04 2.88 2.98 1tlyA1 ASN 211 HB3 0.11 -0.08 0.07 -0.04 2.79 2.86 1tlyA1 ASN 211 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 1tlyA1 ASN 211 HD22 0.06 -0.06 0.03 -0.04 7.74 7.74 1tlyA1 ASN 212 H 0.13 0.06 -0.23 -0.55 8.53 7.94 1tlyA1 ASN 212 HA 0.23 0.15 0.70 -0.75 4.76 5.08 1tlyA1 ASN 212 HB2 0.32 0.13 0.24 -0.04 2.88 3.53 1tlyA1 ASN 212 HB3 0.32 -0.13 0.09 -0.04 2.79 3.04 1tlyA1 ASN 212 HD21 0.16 0.02 -0.03 -0.04 7.03 7.15 1tlyA1 ASN 212 HD22 0.21 -0.01 -0.04 -0.04 7.74 7.86 1tlyA1 SER 213 H 0.30 0.72 0.37 -0.55 8.46 9.30 1tlyA1 SER 213 HA 0.23 0.20 0.57 -0.75 4.49 4.74 1tlyA1 SER 213 HB2 0.17 0.18 -0.30 -0.04 3.95 3.96 1tlyA1 SER 213 HB3 0.21 -0.09 -0.14 -0.04 3.93 3.87 1tlyA1 ILE 214 H 0.20 0.55 0.32 -0.55 8.25 8.77 1tlyA1 ILE 214 HA 0.02 0.40 1.09 -0.75 4.18 4.94 1tlyA1 ILE 214 HB 0.12 -0.08 0.09 -0.04 1.89 1.98 1tlyA1 ILE 214 HG12 0.21 0.06 0.03 -0.04 1.49 1.75 1tlyA1 ILE 214 HG13 0.23 -0.08 -0.34 -0.04 1.21 0.98 1tlyA1 ILE 214 HG23 -0.33 0.01 -0.14 -0.04 0.93 0.43 1tlyA1 ILE 214 HD13 0.17 -0.00 -0.05 -0.04 0.88 0.96 1tlyA1 ALA 215 H -0.15 0.46 0.23 -0.55 8.40 8.39 1tlyA1 ALA 215 HA -0.47 0.31 1.03 -0.75 4.34 4.46 1tlyA1 ALA 215 HB3 -0.13 -0.02 0.03 -0.04 1.41 1.26 1tlyA1 SER 216 H -0.40 0.79 0.36 -0.55 8.46 8.67 1tlyA1 SER 216 HA -0.33 0.18 1.18 -0.75 4.49 4.77 1tlyA1 SER 216 HB2 -0.16 -0.04 0.02 -0.04 3.95 3.72 1tlyA1 SER 216 HB3 -0.18 -0.03 0.06 -0.04 3.93 3.74 1tlyA1 SER 217 H -0.64 0.69 0.45 -0.55 8.46 8.41 1tlyA1 SER 217 HA -0.37 0.28 1.23 -0.75 4.49 4.88 1tlyA1 SER 217 HB2 -1.88 -0.04 0.11 -0.04 3.95 2.10 1tlyA1 SER 217 HB3 -0.70 0.01 -0.05 -0.04 3.93 3.15 1tlyA1 HIS 218 H -0.06 0.72 0.41 -0.55 8.41 8.94 1tlyA1 HIS 218 HA -0.16 0.16 1.02 -0.75 4.63 4.89 1tlyA1 HIS 218 HB2 0.17 -0.02 0.25 -0.04 3.26 3.62 1tlyA1 HIS 218 HB3 0.24 -0.00 0.07 -0.04 3.20 3.46 1tlyA1 HIS 218 HD2 0.39 0.02 -0.17 -0.04 6.97 7.16 1tlyA1 HIS 218 HE1 0.25 -0.01 -0.06 -0.04 7.75 7.88 1tlyA1 ILE 219 H -0.38 0.77 0.43 -0.55 8.25 8.52 1tlyA1 ILE 219 HA -0.00 0.33 1.36 -0.75 4.18 5.11 1tlyA1 ILE 219 HB -0.20 -0.04 0.14 -0.04 1.89 1.75 1tlyA1 ILE 219 HG12 -0.11 0.02 -0.21 -0.04 1.49 1.16 1tlyA1 ILE 219 HG13 -0.30 -0.07 -0.41 -0.04 1.21 0.39 1tlyA1 ILE 219 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.59 1tlyA1 ILE 219 HD13 -0.09 -0.01 -0.20 -0.04 0.88 0.54 1tlyA1 LEU 220 H 0.05 0.65 0.40 -0.55 8.37 8.93 1tlyA1 LEU 220 HA 0.09 0.25 1.02 -0.75 4.35 4.96 1tlyA1 LEU 220 HB2 0.09 -0.01 0.13 -0.04 1.64 1.80 1tlyA1 LEU 220 HB3 0.06 -0.10 0.28 -0.04 1.64 1.84 1tlyA1 LEU 220 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 1tlyA1 LEU 220 HD13 0.09 0.05 0.04 -0.04 0.93 1.07 1tlyA1 LEU 220 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1tlyA1 ALA 221 H 0.04 0.71 0.37 -0.55 8.40 8.97 1tlyA1 ALA 221 HA 0.09 0.24 1.30 -0.75 4.34 5.21 1tlyA1 ALA 221 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 1tlyA1 LEU 222 H 0.17 0.89 0.45 -0.55 8.37 9.33 1tlyA1 LEU 222 HA -0.00 0.18 0.85 -0.75 4.35 4.63 1tlyA1 LEU 222 HB2 0.19 0.01 0.11 -0.04 1.64 1.91 1tlyA1 LEU 222 HB3 0.36 -0.09 0.17 -0.04 1.64 2.04 1tlyA1 LEU 222 HG -0.03 -0.03 -0.09 -0.04 1.64 1.45 1tlyA1 LEU 222 HD13 0.41 -0.00 -0.07 -0.04 0.93 1.22 1tlyA1 LEU 222 HD23 -0.25 0.05 -0.22 -0.04 0.89 0.43 1tlyA1 ASN 223 H -0.07 0.58 0.25 -0.55 8.53 8.74 1tlyA1 ASN 223 HA 0.13 0.20 1.25 -0.75 4.76 5.58 1tlyA1 ASN 223 HB2 -0.05 0.04 0.17 -0.04 2.88 3.00 1tlyA1 ASN 223 HB3 -0.04 0.13 -0.06 -0.04 2.79 2.77 1tlyA1 ASN 223 HD21 -0.10 -0.04 -0.22 -0.04 7.03 6.63 1tlyA1 ASN 223 HD22 -0.02 0.11 -0.18 -0.04 7.74 7.60 1tlyA1 TYR 224 H 0.29 0.68 0.32 -0.55 8.29 9.04 1tlyA1 TYR 224 HA 0.12 0.16 0.85 -0.75 4.56 4.94 1tlyA1 TYR 224 HB2 0.28 0.13 0.21 -0.04 3.06 3.63 1tlyA1 TYR 224 HB3 0.20 -0.15 0.23 -0.04 2.98 3.22 1tlyA1 TYR 224 HD2 0.30 0.08 -0.07 -0.04 7.15 7.42 1tlyA1 TYR 224 HE2 0.21 0.01 -0.15 -0.04 6.85 6.88 1tlyA1 ASP 225 H 0.27 0.12 0.18 -0.55 8.40 8.43 1tlyA1 ASP 225 HA 0.01 0.10 0.34 -0.75 4.63 4.33 1tlyA1 ASP 225 HB2 0.14 -0.00 0.18 -0.04 2.71 2.98 1tlyA1 ASP 225 HB3 0.20 -0.07 0.12 -0.04 2.70 2.91 1tlyA1 HIS 226 H 0.22 -0.20 -0.17 -0.55 8.41 7.71 1tlyA1 HIS 226 HA -0.22 0.34 0.96 -0.75 4.63 4.96 1tlyA1 HIS 226 HB2 -0.25 -0.12 0.06 -0.04 3.26 2.92 1tlyA1 HIS 226 HB3 -1.75 -0.02 0.04 -0.04 3.20 1.42 1tlyA1 HIS 226 HD2 0.03 -0.11 -0.11 -0.04 6.97 6.73 1tlyA1 HIS 226 HE1 -0.78 0.17 0.09 -0.04 7.75 7.18 1tlyA1 TRP 227 H 0.39 -0.10 0.15 -0.55 7.97 7.87 1tlyA1 TRP 227 HA -0.12 0.37 1.04 -0.75 4.62 5.16 1tlyA1 TRP 227 HB2 0.12 -0.09 0.15 -0.04 3.23 3.36 1tlyA1 TRP 227 HB3 -0.15 0.07 0.12 -0.04 3.23 3.22 1tlyA1 TRP 227 HD1 0.15 -0.07 0.06 -0.04 7.22 7.32 1tlyA1 TRP 227 HE1 0.12 0.00 -0.01 -0.04 10.20 10.26 1tlyA1 TRP 227 HE3 -0.22 0.11 0.09 -0.04 7.59 7.52 1tlyA1 TRP 227 HZ2 -0.17 -0.01 -0.03 -0.04 7.44 7.19 1tlyA1 TRP 227 HZ3 -0.07 -0.02 -0.12 -0.04 7.13 6.88 1tlyA1 TRP 227 HH2 -0.09 -0.01 -0.05 -0.04 7.19 7.00 1tlyA1 HIS 228 H -0.42 0.47 0.42 -0.55 8.41 8.34 1tlyA1 HIS 228 HA 0.23 0.27 0.93 -0.75 4.63 5.31 1tlyA1 HIS 228 HB2 0.03 0.03 -0.00 -0.04 3.26 3.29 1tlyA1 HIS 228 HB3 0.02 0.01 -0.05 -0.04 3.20 3.14 1tlyA1 HIS 228 HD2 -0.01 0.02 -0.32 -0.04 6.97 6.61 1tlyA1 HIS 228 HE1 -0.11 -0.02 -0.37 -0.04 7.75 7.22 1tlyA1 TYR 229 H 0.42 0.55 0.43 -0.55 8.29 9.14 1tlyA1 TYR 229 HA 0.16 0.34 1.11 -0.75 4.56 5.41 1tlyA1 TYR 229 HB2 0.20 -0.05 0.14 -0.04 3.06 3.31 1tlyA1 TYR 229 HB3 0.14 -0.00 0.11 -0.04 2.98 3.19 1tlyA1 TYR 229 HD2 0.23 0.03 -0.00 -0.04 7.15 7.37 1tlyA1 TYR 229 HE2 0.14 -0.00 -0.08 -0.04 6.85 6.86 1tlyA1 SER 230 H 0.19 0.45 0.39 -0.55 8.46 8.94 1tlyA1 SER 230 HA 0.14 0.29 1.17 -0.75 4.49 5.33 1tlyA1 SER 230 HB2 0.10 -0.07 0.00 -0.04 3.95 3.94 1tlyA1 SER 230 HB3 0.06 0.04 -0.11 -0.04 3.93 3.88 1tlyA1 VAL 231 H 0.09 0.70 0.45 -0.55 8.24 8.93 1tlyA1 VAL 231 HA 0.11 0.26 1.19 -0.75 4.13 4.93 1tlyA1 VAL 231 HB 0.07 -0.03 0.24 -0.04 2.12 2.36 1tlyA1 VAL 231 HG13 0.07 0.00 0.01 -0.04 0.97 1.01 1tlyA1 VAL 231 HG23 0.09 -0.01 0.00 -0.04 0.95 1.00 1tlyA1 VAL 232 H 0.16 0.62 0.40 -0.55 8.24 8.86 1tlyA1 VAL 232 HA 0.09 0.35 1.24 -0.75 4.13 5.06 1tlyA1 VAL 232 HB 0.30 -0.10 0.12 -0.04 2.12 2.39 1tlyA1 VAL 232 HG13 0.05 -0.01 -0.28 -0.04 0.97 0.69 1tlyA1 VAL 232 HG23 0.02 -0.00 -0.34 -0.04 0.95 0.58 1tlyA1 ALA 233 H 0.17 0.74 0.42 -0.55 8.40 9.19 1tlyA1 ALA 233 HA 0.29 0.20 1.04 -0.75 4.34 5.13 1tlyA1 ALA 233 HB3 0.20 -0.01 0.15 -0.04 1.41 1.70 1tlyA1 ARG 234 H 0.41 0.78 0.44 -0.55 8.46 9.53 1tlyA1 ARG 234 HA -0.12 0.33 1.26 -0.75 4.34 5.05 1tlyA1 ARG 234 HB2 -0.06 -0.05 -0.19 -0.04 1.90 1.55 1tlyA1 ARG 234 HB3 -0.13 -0.04 -0.05 -0.04 1.80 1.54 1tlyA1 ARG 234 HG2 -2.22 -0.03 -0.33 -0.04 1.67 -0.96 1tlyA1 ARG 234 HG3 -0.80 0.15 -0.10 -0.04 1.67 0.88 1tlyA1 ARG 234 HD2 -0.14 -0.06 -0.18 -0.04 3.22 2.80 1tlyA1 ARG 234 HD3 -0.92 -0.05 -0.17 -0.04 3.22 2.04 1tlyA1 TYR 235 H -0.52 0.77 0.42 -0.55 8.29 8.41 1tlyA1 TYR 235 HA -0.70 0.35 1.12 -0.75 4.56 4.57 1tlyA1 TYR 235 HB2 -2.56 -0.02 -0.05 -0.04 3.06 0.38 1tlyA1 TYR 235 HB3 -0.77 -0.07 0.12 -0.04 2.98 2.22 1tlyA1 TYR 235 HD2 -1.09 -0.06 -0.23 -0.04 7.15 5.73 1tlyA1 TYR 235 HE2 -0.04 -0.05 -0.09 -0.04 6.85 6.64 1tlyA1 TRP 236 H -0.49 0.65 0.43 -0.55 7.97 8.03 1tlyA1 TRP 236 HA -0.31 0.33 1.24 -0.75 4.62 5.13 1tlyA1 TRP 236 HB2 -0.36 0.07 0.17 -0.04 3.23 3.07 1tlyA1 TRP 236 HB3 -0.26 -0.04 0.13 -0.04 3.23 3.02 1tlyA1 TRP 236 HD1 -0.31 -0.04 -0.03 -0.04 7.22 6.80 1tlyA1 TRP 236 HE1 -2.45 -0.01 -0.15 -0.04 10.20 7.54 1tlyA1 TRP 236 HE3 -0.25 0.28 -0.07 -0.04 7.59 7.50 1tlyA1 TRP 236 HZ2 -0.29 0.02 -0.10 -0.04 7.44 7.04 1tlyA1 TRP 236 HZ3 -0.03 0.11 -0.13 -0.04 7.13 7.05 1tlyA1 TRP 236 HH2 0.02 0.01 -0.12 -0.04 7.19 7.05 1tlyA1 HIS 237 H 0.09 0.71 0.30 -0.55 8.41 8.96 1tlyA1 HIS 237 HA -0.08 0.07 0.85 -0.75 4.63 4.72 1tlyA1 HIS 237 HB2 0.09 0.03 -0.00 -0.04 3.26 3.34 1tlyA1 HIS 237 HB3 0.08 -0.09 0.22 -0.04 3.20 3.37 1tlyA1 HIS 237 HD2 0.13 0.02 0.04 -0.04 6.97 7.12 1tlyA1 HIS 237 HE1 0.09 0.00 -0.08 -0.04 7.75 7.72 1tlyA1 ASP 238 H -0.23 0.11 -0.13 -0.55 8.40 7.60 1tlyA1 ASP 238 HA -0.05 0.11 0.31 -0.75 4.63 4.24 1tlyA1 ASP 238 HB2 0.04 0.18 0.09 -0.04 2.71 2.98 1tlyA1 ASP 238 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 1tlyA1 GLY 239 H -0.03 0.60 0.02 -0.55 8.43 8.47 1tlyA1 GLY 239 HA2 0.26 -0.11 0.29 -0.51 4.01 3.94 1tlyA1 GLY 239 HA3 -0.26 0.33 0.34 -0.51 4.01 3.91 1tlyA1 GLY 240 H 0.35 0.04 0.12 -0.55 8.43 8.40 1tlyA1 GLY 240 HA2 0.37 -0.06 0.30 -0.51 4.01 4.10 1tlyA1 GLY 240 HA3 0.42 0.36 0.38 -0.51 4.01 4.66 1tlyA1 GLN 241 H 0.17 0.27 -0.26 -0.55 8.47 8.10 1tlyA1 GLN 241 HA 0.06 0.16 0.28 -0.75 4.36 4.11 1tlyA1 GLN 241 HB2 -0.00 0.08 -0.46 -0.04 2.15 1.72 1tlyA1 GLN 241 HB3 -0.09 -0.19 0.26 -0.04 2.02 1.95 1tlyA1 GLN 241 HG2 0.07 0.15 -0.22 -0.04 2.40 2.35 1tlyA1 GLN 241 HG3 0.12 -0.09 -0.29 -0.04 2.39 2.09 1tlyA1 GLN 241 HE21 0.00 -0.23 -0.09 -0.04 6.97 6.61 1tlyA1 GLN 241 HE22 0.02 0.92 0.15 -0.04 7.69 8.74 1tlyA1 TRP 242 H 0.23 0.57 -0.50 -0.55 7.97 7.73 1tlyA1 TRP 242 HA 0.01 0.10 0.80 -0.75 4.62 4.78 1tlyA1 TRP 242 HB2 -0.05 0.16 -0.14 -0.04 3.23 3.15 1tlyA1 TRP 242 HB3 -0.03 -0.08 -0.19 -0.04 3.23 2.89 1tlyA1 TRP 242 HD1 0.01 0.19 -0.31 -0.04 7.22 7.07 1tlyA1 TRP 242 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.12 1tlyA1 TRP 242 HE3 0.01 0.08 -0.05 -0.04 7.59 7.59 1tlyA1 TRP 242 HZ2 0.06 0.00 -0.04 -0.04 7.44 7.42 1tlyA1 TRP 242 HZ3 0.10 -0.05 -0.08 -0.04 7.13 7.06 1tlyA1 TRP 242 HH2 0.14 -0.02 -0.05 -0.04 7.19 7.22 1tlyA1 ASN 243 H 0.09 0.63 0.16 -0.55 8.53 8.86 1tlyA1 ASN 243 HA 0.03 -0.07 0.33 -0.75 4.76 4.30 1tlyA1 ASN 243 HB2 0.02 0.05 -0.39 -0.04 2.88 2.52 1tlyA1 ASN 243 HB3 0.05 0.13 0.07 -0.04 2.79 3.00 1tlyA1 ASN 243 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.92 1tlyA1 ASN 243 HD22 0.02 -0.08 -0.06 -0.04 7.74 7.58 1tlyA1 ASP 244 H -0.02 0.08 0.20 -0.55 8.40 8.12 1tlyA1 ASP 244 HA -0.01 -0.15 0.32 -0.75 4.63 4.04 1tlyA1 ASP 244 HB2 -0.09 -0.08 0.14 -0.04 2.71 2.63 1tlyA1 ASP 244 HB3 -0.05 0.04 0.12 -0.04 2.70 2.77 1tlyA1 ASP 245 H -0.03 0.56 0.31 -0.55 8.40 8.70 1tlyA1 ASP 245 HA -0.03 0.09 0.42 -0.75 4.63 4.35 1tlyA1 ASP 245 HB2 -0.01 -0.08 -0.19 -0.04 2.71 2.39 1tlyA1 ASP 245 HB3 -0.01 0.18 0.28 -0.04 2.70 3.11 1tlyA1 ALA 246 H 0.01 0.53 -0.15 -0.55 8.40 8.24 1tlyA1 ALA 246 HA -0.02 -0.04 0.37 -0.75 4.34 3.89 1tlyA1 ALA 246 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 1tlyA1 GLU 247 H -0.07 -0.02 0.26 -0.55 8.60 8.23 1tlyA1 GLU 247 HA -0.25 0.33 0.98 -0.75 4.29 4.60 1tlyA1 GLU 247 HB2 -0.08 0.13 0.12 -0.04 2.09 2.22 1tlyA1 GLU 247 HB3 -0.08 -0.35 0.25 -0.04 1.99 1.77 1tlyA1 GLU 247 HG2 -0.12 -0.05 -0.19 -0.04 2.34 1.93 1tlyA1 GLU 247 HG3 -0.14 0.08 -0.04 -0.04 2.34 2.21 1tlyA1 LEU 248 H -0.72 0.71 0.41 -0.55 8.37 8.22 1tlyA1 LEU 248 HA -0.17 0.12 0.95 -0.75 4.35 4.50 1tlyA1 LEU 248 HB2 -1.26 0.08 -0.01 -0.04 1.64 0.41 1tlyA1 LEU 248 HB3 -0.33 -0.08 0.03 -0.04 1.64 1.21 1tlyA1 LEU 248 HG 0.19 0.01 -0.05 -0.04 1.64 1.75 1tlyA1 LEU 248 HD13 -0.01 -0.04 -0.40 -0.04 0.93 0.43 1tlyA1 LEU 248 HD23 -0.13 0.03 -0.12 -0.04 0.89 0.63 1tlyA1 ASN 249 H 0.05 0.26 0.05 -0.55 8.53 8.34 1tlyA1 ASN 249 HA 0.14 0.31 0.68 -0.75 4.76 5.13 1tlyA1 ASN 249 HB2 0.01 0.05 -0.24 -0.04 2.88 2.66 1tlyA1 ASN 249 HB3 0.07 0.05 0.12 -0.04 2.79 2.99 1tlyA1 ASN 249 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.98 1tlyA1 ASN 249 HD22 0.03 0.08 -0.12 -0.04 7.74 7.68 1tlyA1 PHE 250 H 0.37 0.26 0.05 -0.55 8.34 8.47 1tlyA1 PHE 250 HA 0.09 0.20 0.66 -0.75 4.62 4.81 1tlyA1 PHE 250 HB2 0.05 0.01 0.01 -0.04 3.15 3.19 1tlyA1 PHE 250 HB3 0.03 0.06 0.14 -0.04 3.06 3.24 1tlyA1 PHE 250 HD2 0.04 -0.00 -0.25 -0.04 7.28 7.02 1tlyA1 PHE 250 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 1tlyA1 PHE 250 HZ -0.07 0.03 -0.06 -0.04 7.32 7.18 1tlyA1 GLY 251 H 0.17 -0.08 -0.37 -0.55 8.43 7.60 1tlyA1 GLY 251 HA2 0.08 0.02 0.24 -0.51 4.01 3.84 1tlyA1 GLY 251 HA3 0.08 0.26 0.84 -0.51 4.01 4.68 1tlyA1 ASN 252 H 0.09 -0.18 0.15 -0.55 8.53 8.04 1tlyA1 ASN 252 HA 0.02 0.17 0.61 -0.75 4.76 4.81 1tlyA1 ASN 252 HB2 -0.01 -0.06 -0.14 -0.04 2.88 2.63 1tlyA1 ASN 252 HB3 -0.03 0.02 0.10 -0.04 2.79 2.84 1tlyA1 ASN 252 HD21 0.01 0.02 -0.13 -0.04 7.03 6.88 1tlyA1 ASN 252 HD22 0.03 -0.09 -0.37 -0.04 7.74 7.27 1tlyA1 GLY 253 H 0.07 -0.25 0.15 -0.55 8.43 7.85 1tlyA1 GLY 253 HA2 0.04 0.01 0.36 -0.51 4.01 3.90 1tlyA1 GLY 253 HA3 0.03 0.32 0.90 -0.51 4.01 4.75 1tlyA1 ASN 254 H 0.03 0.10 0.18 -0.55 8.53 8.29 1tlyA1 ASN 254 HA -0.01 0.26 0.70 -0.75 4.76 4.96 1tlyA1 ASN 254 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.92 1tlyA1 ASN 254 HB3 -0.05 0.03 0.04 -0.04 2.79 2.76 1tlyA1 ASN 254 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1tlyA1 ASN 254 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1tlyA1 PHE 255 H -0.29 0.64 0.46 -0.55 8.34 8.60 1tlyA1 PHE 255 HA -0.10 0.10 0.63 -0.75 4.62 4.50 1tlyA1 PHE 255 HB2 -0.16 0.01 0.08 -0.04 3.15 3.05 1tlyA1 PHE 255 HB3 -0.14 0.09 -0.26 -0.04 3.06 2.71 1tlyA1 PHE 255 HD2 -0.24 0.17 -0.22 -0.04 7.28 6.95 1tlyA1 PHE 255 HE2 -0.74 -0.04 -0.23 -0.04 7.38 6.33 1tlyA1 PHE 255 HZ -1.69 -0.01 -0.17 -0.04 7.32 5.40 1tlyA1 ASN 256 H 0.04 0.17 0.16 -0.55 8.53 8.36 1tlyA1 ASN 256 HA -0.21 0.28 0.99 -0.75 4.76 5.06 1tlyA1 ASN 256 HB2 -0.03 -0.04 0.08 -0.04 2.88 2.85 1tlyA1 ASN 256 HB3 -0.06 0.07 -0.02 -0.04 2.79 2.75 1tlyA1 ASN 256 HD21 -0.03 0.01 -0.08 -0.04 7.03 6.89 1tlyA1 ASN 256 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 1tlyA1 VAL 257 H -0.14 0.59 0.11 -0.55 8.24 8.25 1tlyA1 VAL 257 HA -0.06 0.21 0.61 -0.75 4.13 4.13 1tlyA1 VAL 257 HB -0.02 -0.09 0.16 -0.04 2.12 2.13 1tlyA1 VAL 257 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.68 1tlyA1 VAL 257 HG23 -0.14 0.08 0.01 -0.04 0.95 0.87 1tlyA1 ARG 258 H -0.12 0.30 0.08 -0.55 8.46 8.16 1tlyA1 ARG 258 HA -0.07 0.11 0.91 -0.75 4.34 4.54 1tlyA1 ARG 258 HB2 -0.15 0.00 0.19 -0.04 1.90 1.90 1tlyA1 ARG 258 HB3 -0.09 0.06 0.17 -0.04 1.80 1.89 1tlyA1 ARG 258 HG2 -0.07 0.13 -0.16 -0.04 1.67 1.53 1tlyA1 ARG 258 HG3 -0.08 -0.01 0.02 -0.04 1.67 1.56 1tlyA1 ARG 258 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.17 1tlyA1 ARG 258 HD3 -0.04 0.15 -0.17 -0.04 3.22 3.12 1tlyA1 SER 259 H -0.07 0.08 -0.22 -0.55 8.46 7.71 1tlyA1 SER 259 HA -0.23 0.26 0.48 -0.75 4.49 4.24 1tlyA1 SER 259 HB2 -0.02 -0.17 0.07 -0.04 3.95 3.79 1tlyA1 SER 259 HB3 0.02 0.13 -0.10 -0.04 3.93 3.94 1tlyA1 THR 260 H -0.09 0.11 -0.22 -0.55 8.28 7.53 1tlyA1 THR 260 HA -0.19 0.27 0.98 -0.75 4.39 4.70 1tlyA1 THR 260 HB -0.05 0.00 0.15 -0.04 4.32 4.38 1tlyA1 THR 260 HG23 0.01 0.05 0.03 -0.04 1.22 1.27 1tlyA1 GLY 261 H -0.48 0.50 0.40 -0.55 8.43 8.30 1tlyA1 GLY 261 HA2 0.09 -0.02 0.38 -0.51 4.01 3.95 1tlyA1 GLY 261 HA3 0.06 0.20 0.79 -0.51 4.01 4.55 1tlyA1 TRP 262 H 0.47 0.10 0.24 -0.55 7.97 8.23 1tlyA1 TRP 262 HA 0.31 0.34 1.19 -0.75 4.62 5.71 1tlyA1 TRP 262 HB2 0.18 -0.05 0.15 -0.04 3.23 3.47 1tlyA1 TRP 262 HB3 0.18 0.06 0.11 -0.04 3.23 3.54 1tlyA1 TRP 262 HD1 0.24 -0.02 0.04 -0.04 7.22 7.43 1tlyA1 TRP 262 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.14 1tlyA1 TRP 262 HE3 0.14 0.11 -0.03 -0.04 7.59 7.77 1tlyA1 TRP 262 HZ2 -0.12 -0.01 -0.06 -0.04 7.44 7.21 1tlyA1 TRP 262 HZ3 0.16 0.02 -0.38 -0.04 7.13 6.89 1tlyA1 TRP 262 HH2 0.07 -0.00 -0.11 -0.04 7.19 7.11 1tlyA1 GLY 263 H 0.59 0.59 0.55 -0.55 8.43 9.61 1tlyA1 GLY 263 HA2 0.31 0.16 0.77 -0.51 4.01 4.74 1tlyA1 GLY 263 HA3 0.49 0.05 0.29 -0.51 4.01 4.33 1tlyA1 GLY 264 H 0.10 0.49 0.41 -0.55 8.43 8.88 1tlyA1 GLY 264 HA2 0.21 0.28 1.06 -0.51 4.01 5.05 1tlyA1 GLY 264 HA3 0.15 -0.01 0.46 -0.51 4.01 4.10 1tlyA1 TYR 265 H 0.26 0.53 0.48 -0.55 8.29 9.01 1tlyA1 TYR 265 HA 0.11 0.35 1.13 -0.75 4.56 5.40 1tlyA1 TYR 265 HB2 0.08 -0.06 -0.01 -0.04 3.06 3.03 1tlyA1 TYR 265 HB3 0.07 0.04 -0.03 -0.04 2.98 3.03 1tlyA1 TYR 265 HD2 0.13 0.04 -0.21 -0.04 7.15 7.06 1tlyA1 TYR 265 HE2 0.23 -0.01 -0.19 -0.04 6.85 6.83 1tlyA1 LEU 266 H 0.14 0.63 0.46 -0.55 8.37 9.05 1tlyA1 LEU 266 HA 0.12 0.23 1.04 -0.75 4.35 4.98 1tlyA1 LEU 266 HB2 0.06 -0.05 0.24 -0.04 1.64 1.86 1tlyA1 LEU 266 HB3 0.08 0.00 0.09 -0.04 1.64 1.78 1tlyA1 LEU 266 HG 0.05 -0.02 -0.11 -0.04 1.64 1.51 1tlyA1 LEU 266 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 1tlyA1 LEU 266 HD23 0.08 0.05 0.12 -0.04 0.89 1.09 1tlyA1 VAL 267 H 0.12 0.48 0.34 -0.55 8.24 8.64 1tlyA1 VAL 267 HA 0.06 0.35 1.26 -0.75 4.13 5.05 1tlyA1 VAL 267 HB 0.10 -0.05 0.07 -0.04 2.12 2.20 1tlyA1 VAL 267 HG13 0.09 0.00 -0.29 -0.04 0.97 0.73 1tlyA1 VAL 267 HG23 0.06 -0.01 -0.33 -0.04 0.95 0.63 1tlyA1 VAL 268 H 0.05 0.57 0.37 -0.55 8.24 8.69 1tlyA1 VAL 268 HA -0.11 0.36 1.24 -0.75 4.13 4.86 1tlyA1 VAL 268 HB 0.07 -0.05 0.23 -0.04 2.12 2.33 1tlyA1 VAL 268 HG13 -0.05 0.02 0.05 -0.04 0.97 0.95 1tlyA1 VAL 268 HG23 0.16 -0.01 -0.05 -0.04 0.95 1.00 1tlyA1 GLY 269 H -0.46 0.49 0.38 -0.55 8.43 8.30 1tlyA1 GLY 269 HA2 -0.04 0.17 1.04 -0.51 4.01 4.67 1tlyA1 GLY 269 HA3 -0.15 -0.00 0.36 -0.51 4.01 3.71 1tlyA1 TYR 270 H -0.12 0.56 0.39 -0.55 8.29 8.57 1tlyA1 TYR 270 HA -0.78 0.31 0.99 -0.75 4.56 4.33 1tlyA1 TYR 270 HB2 -1.89 -0.02 -0.12 -0.04 3.06 0.99 1tlyA1 TYR 270 HB3 -0.74 -0.05 0.17 -0.04 2.98 2.32 1tlyA1 TYR 270 HD2 -2.36 -0.06 -0.18 -0.04 7.15 4.51 1tlyA1 TYR 270 HE2 -0.70 -0.07 -0.09 -0.04 6.85 5.96 1tlyA1 ASN 271 H -0.47 0.82 0.35 -0.55 8.53 8.68 1tlyA1 ASN 271 HA 0.01 0.19 1.10 -0.75 4.76 5.31 1tlyA1 ASN 271 HB2 -0.13 0.03 0.21 -0.04 2.88 2.95 1tlyA1 ASN 271 HB3 -0.05 0.08 0.06 -0.04 2.79 2.84 1tlyA1 ASN 271 HD21 -0.38 -0.09 -0.16 -0.04 7.03 6.36 1tlyA1 ASN 271 HD22 -0.02 0.09 -0.12 -0.04 7.74 7.65 1tlyA1 PHE 272 H 0.46 0.29 0.23 -0.55 8.34 8.77 1tlyA1 PHE 272 HA 0.11 0.08 0.62 -0.75 4.62 4.67 1tlyA1 PHE 272 HB2 0.15 -0.02 0.09 -0.04 3.15 3.32 1tlyA1 PHE 272 HB3 0.17 -0.05 0.04 -0.04 3.06 3.17 1tlyA1 PHE 272 HD2 0.16 0.02 -0.06 -0.04 7.28 7.36 1tlyA1 PHE 272 HE2 0.11 -0.05 0.00 -0.04 7.38 7.40 1tlyA1 PHE 272 HZ 0.06 -0.02 -0.00 -0.04 7.32 7.32 1tlyA1 HIS 273 H 0.22 0.12 0.10 -0.55 8.41 8.30 1tlyA1 HIS 273 HA 0.16 -0.09 0.39 -0.75 4.63 4.33 1tlyA1 HIS 273 HB2 0.09 -0.01 0.13 -0.04 3.26 3.43 1tlyA1 HIS 273 HB3 0.08 0.33 0.39 -0.04 3.20 3.96 1tlyA1 HIS 273 HD2 -0.12 0.06 -0.54 -0.04 6.97 6.33 1tlyA1 HIS 273 HE1 -0.24 -0.11 0.01 -0.04 7.75 7.36 1tlyA1 HIS 274 H 0.21 0.05 0.16 -0.55 8.41 8.29 1tlyA1 HIS 274 HA 0.11 0.03 0.50 -0.75 4.63 4.51 1tlyA1 HIS 274 HB2 0.11 -0.02 0.11 -0.04 3.26 3.42 1tlyA1 HIS 274 HB3 0.11 0.07 0.08 -0.04 3.20 3.41 1tlyA1 HIS 274 HD2 0.12 -0.07 -0.09 -0.04 6.97 6.90 1tlyA1 HIS 274 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 1tlyA1 HIS 275 H 0.24 0.04 0.10 -0.55 8.41 8.24 1tlyA1 HIS 275 HA 0.15 0.21 0.32 -0.75 4.63 4.55 1tlyA1 HIS 275 HB2 0.08 0.02 0.10 -0.04 3.26 3.42 1tlyA1 HIS 275 HB3 0.07 -0.02 0.11 -0.04 3.20 3.32 1tlyA1 HIS 275 HD2 0.06 -0.02 0.03 -0.04 6.97 7.00 1tlyA1 HIS 275 HE1 0.07 0.01 0.02 -0.04 7.75 7.80