============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 3 0.840 91.860 117.949 51.470 -99.200 -91.000 TYR 4 0.840 94.122 127.046 57.017 -99.200 -91.000 TYR 8 0.840 83.677 122.513 59.087 -99.200 -91.000 PHE 19 1.000 96.035 114.657 63.663 -99.200 -91.000 TRP 44 1.040 87.083 107.051 36.751 -99.200 -91.000 TRP6 44 1.020 85.007 105.976 37.094 -99.200 -91.000 TYR 54 0.840 81.206 110.693 52.187 -99.200 -91.000 TYR 59 0.840 88.334 122.964 63.220 -99.200 -91.000 TYR 71 0.840 103.177 126.131 63.030 -99.200 -91.000 TYR 74 0.840 92.742 123.128 67.437 -99.200 -91.000 TYR 77 0.840 89.549 113.547 61.042 -99.200 -91.000 PHE 82 1.000 85.383 108.957 62.137 -99.200 -91.000 PHE 91 1.000 93.171 104.788 68.447 -99.200 -91.000 PHE 99 1.000 100.413 109.981 64.075 -99.200 -91.000 PHE 101 1.000 102.070 113.806 53.104 -99.200 -91.000 TYR 118 0.840 82.230 107.013 66.382 -99.200 -91.000 PHE 122 1.000 82.338 103.676 70.175 -99.200 -91.000 HIS 127 0.900 79.643 95.473 85.130 -99.200 -91.000 TYR 139 0.840 78.715 102.323 98.488 -99.200 -91.000 TYR 159 0.840 100.238 85.238 90.103 -99.200 -91.000 TYR 164 0.840 94.605 83.410 102.951 -99.200 -91.000 PHE 173 1.000 89.373 95.661 93.148 -99.200 -91.000 PHE 185 1.000 105.673 81.409 84.001 -99.200 -91.000 TRP 188 1.040 93.876 79.175 80.335 -99.200 -91.000 TRP6 188 1.020 91.609 79.173 81.042 -99.200 -91.000 PHE 192 1.000 91.559 82.812 84.578 -99.200 -91.000 PHE 194 1.000 95.909 75.496 92.999 -99.200 -91.000 TYR 200 0.840 84.954 82.594 95.516 -99.200 -91.000 HIS 212 0.900 94.456 87.570 91.051 -99.200 -91.000 TYR 213 0.840 92.873 94.222 89.486 -99.200 -91.000 PHE 230 1.000 87.736 77.637 85.420 -99.200 -91.000 HIS 241 0.900 92.135 92.499 76.292 -99.200 -91.000 TYR 243 0.840 93.814 100.197 76.190 -99.200 -91.000 PHE 248 1.000 91.974 100.599 71.027 -99.200 -91.000 HIS 256 0.900 80.165 94.649 72.697 -99.200 -91.000 TYR 257 0.840 81.849 86.315 78.601 -99.200 -91.000 HIS 266 0.900 93.168 96.372 86.635 -99.200 -91.000 HIS 268 0.900 99.471 96.678 82.490 -99.200 -91.000 HIS 272 0.900 101.895 103.844 78.937 -99.200 -91.000 HIS 281 0.900 105.964 110.271 65.021 -99.200 -91.000 HIS 284 0.900 98.840 113.183 76.291 -99.200 -91.000 PHE 285 1.000 96.755 106.591 79.301 -99.200 -91.000 HIS 299 0.900 89.345 98.275 88.457 -99.200 -91.000 HIS 301 0.900 97.641 99.104 85.997 -99.200 -91.000 PHE 319 1.000 96.204 110.679 81.990 -99.200 -91.000 PHE 327 1.000 79.959 119.468 79.001 -99.200 -91.000 TYR 337 0.840 95.407 120.305 72.888 -99.200 -91.000 PHE 338 1.000 89.474 119.049 69.885 -99.200 -91.000 TRP 342 1.040 83.486 111.386 78.472 -99.200 -91.000 TRP6 342 1.020 84.391 110.009 76.772 -99.200 -91.000 HIS 357 0.900 107.509 103.012 98.413 -99.200 -91.000 TRP 359 1.040 107.093 107.672 101.834 -99.200 -91.000 TRP6 359 1.020 107.948 105.572 102.425 -99.200 -91.000 HIS 360 0.900 105.435 107.761 97.785 -99.200 -91.000 PHE 368 1.000 95.696 109.594 91.147 -99.200 -91.000 PHE 376 1.000 99.180 100.837 97.802 -99.200 -91.000 HIS 383 0.900 105.187 95.351 106.563 -99.200 -91.000 TRP 385 1.040 106.946 92.925 110.526 -99.200 -91.000 TRP6 385 1.020 105.436 93.748 112.153 -99.200 -91.000 TRP 425 1.040 96.635 104.467 115.099 -99.200 -91.000 TRP6 425 1.020 95.585 102.898 113.676 -99.200 -91.000 TRP 436 1.040 108.456 108.926 105.150 -99.200 -91.000 TRP6 436 1.020 106.937 109.166 106.948 -99.200 -91.000 PHE 441 1.000 108.089 112.708 110.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3rubL1 LEU 22 HA 0.16 -0.12 0.23 -0.75 4.35 3.86 3rubL1 LEU 22 HB2 0.07 0.02 0.05 -0.04 1.64 1.74 3rubL1 LEU 22 HB3 0.05 0.03 0.06 -0.04 1.64 1.75 3rubL1 LEU 22 HG 0.03 0.04 -0.11 -0.04 1.64 1.55 3rubL1 LEU 22 HD13 0.03 0.00 -0.01 -0.04 0.93 0.90 3rubL1 LEU 22 HD23 0.18 -0.02 0.09 -0.04 0.89 1.10 3rubL1 THR 23 H 0.08 0.25 0.12 -0.55 8.28 8.17 3rubL1 THR 23 HA -0.07 0.13 0.61 -0.75 4.39 4.31 3rubL1 THR 23 HB -0.08 0.02 0.06 -0.04 4.32 4.28 3rubL1 THR 23 HG23 -0.23 0.02 -0.02 -0.04 1.22 0.95 3rubL1 TYR 24 H 0.14 -0.05 -0.13 -0.55 8.29 7.71 3rubL1 TYR 24 HA -0.04 0.31 0.89 -0.75 4.56 4.96 3rubL1 TYR 24 HB2 -0.03 -0.05 0.09 -0.04 3.06 3.03 3rubL1 TYR 24 HB3 -0.05 -0.04 0.14 -0.04 2.98 2.99 3rubL1 TYR 24 HD2 -0.05 0.13 0.02 -0.04 7.15 7.20 3rubL1 TYR 24 HE2 -0.04 0.00 0.03 -0.04 6.85 6.80 3rubL1 TYR 25 H 0.14 0.14 -0.33 -0.55 8.29 7.69 3rubL1 TYR 25 HA 0.01 0.30 0.77 -0.75 4.56 4.89 3rubL1 TYR 25 HB2 -0.00 0.03 0.03 -0.04 3.06 3.08 3rubL1 TYR 25 HB3 0.01 0.04 0.11 -0.04 2.98 3.09 3rubL1 TYR 25 HD2 -0.00 0.06 -0.02 -0.04 7.15 7.15 3rubL1 TYR 25 HE2 0.00 -0.06 -0.14 -0.04 6.85 6.61 3rubL1 THR 26 H -0.17 0.87 0.05 -0.55 8.28 8.49 3rubL1 THR 26 HA -0.22 0.19 0.93 -0.75 4.39 4.54 3rubL1 THR 26 HB -0.01 -0.09 0.04 -0.04 4.32 4.22 3rubL1 THR 26 HG23 -0.09 -0.00 -0.37 -0.04 1.22 0.71 3rubL1 PRO 27 HA -0.04 0.36 0.46 -0.51 4.44 4.71 3rubL1 PRO 27 HB2 -0.06 0.04 0.03 -0.04 2.28 2.25 3rubL1 PRO 27 HB3 -0.20 -0.03 0.02 -0.04 2.02 1.76 3rubL1 PRO 27 HG2 -0.16 0.03 0.01 -0.04 2.03 1.86 3rubL1 PRO 27 HG3 -0.26 0.02 -0.01 -0.04 2.03 1.74 3rubL1 PRO 27 HD2 -0.42 0.27 -0.01 -0.04 3.68 3.48 3rubL1 PRO 27 HD3 -1.66 0.05 -0.31 -0.04 3.65 1.69 3rubL1 GLU 28 H -0.06 0.03 -0.44 -0.55 8.60 7.58 3rubL1 GLU 28 HA -0.02 0.11 0.45 -0.75 4.29 4.08 3rubL1 GLU 28 HB2 -0.01 0.02 -0.14 -0.04 2.09 1.92 3rubL1 GLU 28 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 3rubL1 GLU 28 HG2 -0.04 0.02 -0.00 -0.04 2.34 2.28 3rubL1 GLU 28 HG3 -0.07 -0.10 0.02 -0.04 2.34 2.14 3rubL1 TYR 29 H 0.11 0.26 -0.29 -0.55 8.29 7.83 3rubL1 TYR 29 HA -0.06 -0.10 0.36 -0.75 4.56 4.01 3rubL1 TYR 29 HB2 -0.04 -0.05 0.06 -0.04 3.06 2.98 3rubL1 TYR 29 HB3 0.01 0.11 0.07 -0.04 2.98 3.13 3rubL1 TYR 29 HD2 -0.22 -0.03 -0.20 -0.04 7.15 6.66 3rubL1 TYR 29 HE2 -0.17 -0.07 -0.09 -0.04 6.85 6.48 3rubL1 GLN 30 H -0.61 0.13 0.17 -0.55 8.47 7.61 3rubL1 GLN 30 HA -0.29 0.05 0.61 -0.75 4.36 3.98 3rubL1 GLN 30 HB2 -0.25 0.01 0.07 -0.04 2.15 1.94 3rubL1 GLN 30 HB3 -0.21 0.07 0.12 -0.04 2.02 1.95 3rubL1 GLN 30 HG2 -0.76 -0.03 0.27 -0.04 2.40 1.83 3rubL1 GLN 30 HG3 -0.28 -0.02 0.07 -0.04 2.39 2.12 3rubL1 GLN 30 HE21 -0.02 0.00 -0.05 -0.04 6.97 6.86 3rubL1 GLN 30 HE22 -0.45 -0.02 0.04 -0.04 7.69 7.22 3rubL1 THR 31 H -0.35 0.16 0.07 -0.55 8.28 7.62 3rubL1 THR 31 HA -0.11 0.02 0.41 -0.75 4.39 3.94 3rubL1 THR 31 HB -0.09 0.05 0.03 -0.04 4.32 4.26 3rubL1 THR 31 HG23 -0.59 0.02 -0.06 -0.04 1.22 0.55 3rubL1 LYS 32 H 0.01 0.08 0.20 -0.55 8.42 8.16 3rubL1 LYS 32 HA -0.08 0.19 0.76 -0.75 4.32 4.44 3rubL1 LYS 32 HB2 0.02 -0.14 0.10 -0.04 1.87 1.80 3rubL1 LYS 32 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.87 3rubL1 LYS 32 HG2 -0.07 0.10 0.00 -0.04 1.46 1.45 3rubL1 LYS 32 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 3rubL1 LYS 32 HD2 0.04 -0.09 0.03 -0.04 1.69 1.63 3rubL1 LYS 32 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3rubL1 LYS 32 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 3rubL1 LYS 32 HE3 0.17 0.06 0.01 -0.04 2.99 3.18 3rubL1 ASP 33 H -0.03 0.18 0.16 -0.55 8.40 8.17 3rubL1 ASP 33 HA -0.02 0.15 0.44 -0.75 4.63 4.46 3rubL1 ASP 33 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.74 3rubL1 ASP 33 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 3rubL1 THR 34 H 0.01 -0.02 -0.23 -0.55 8.28 7.49 3rubL1 THR 34 HA 0.02 0.11 0.71 -0.75 4.39 4.47 3rubL1 THR 34 HB 0.05 0.02 0.11 -0.04 4.32 4.45 3rubL1 THR 34 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 3rubL1 ASP 35 H 0.01 0.26 -0.27 -0.55 8.40 7.86 3rubL1 ASP 35 HA 0.07 0.04 0.30 -0.75 4.63 4.28 3rubL1 ASP 35 HB2 0.02 0.10 0.04 -0.04 2.71 2.83 3rubL1 ASP 35 HB3 0.05 0.12 -0.10 -0.04 2.70 2.74 3rubL1 ILE 36 H 0.11 0.75 0.37 -0.55 8.25 8.93 3rubL1 ILE 36 HA -0.14 0.31 0.85 -0.75 4.18 4.45 3rubL1 ILE 36 HB 0.08 -0.01 0.16 -0.04 1.89 2.07 3rubL1 ILE 36 HG12 -1.25 -0.05 -0.02 -0.04 1.49 0.13 3rubL1 ILE 36 HG13 -0.42 0.02 0.07 -0.04 1.21 0.84 3rubL1 ILE 36 HG23 -0.22 -0.01 -0.16 -0.04 0.93 0.49 3rubL1 ILE 36 HD13 -0.28 0.02 -0.08 -0.04 0.88 0.50 3rubL1 LEU 37 H -0.26 0.36 0.33 -0.55 8.37 8.26 3rubL1 LEU 37 HA 0.07 0.37 1.09 -0.75 4.35 5.12 3rubL1 LEU 37 HB2 -1.04 -0.13 0.02 -0.04 1.64 0.45 3rubL1 LEU 37 HB3 0.07 0.03 -0.01 -0.04 1.64 1.69 3rubL1 LEU 37 HG -0.13 0.12 -0.18 -0.04 1.64 1.40 3rubL1 LEU 37 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 3rubL1 LEU 37 HD23 0.05 0.02 -0.20 -0.04 0.89 0.71 3rubL1 ALA 38 H 0.17 0.74 0.39 -0.55 8.40 9.15 3rubL1 ALA 38 HA -0.06 0.26 0.96 -0.75 4.34 4.74 3rubL1 ALA 38 HB3 0.04 -0.00 -0.03 -0.04 1.41 1.38 3rubL1 ALA 39 H 0.02 0.54 0.24 -0.55 8.40 8.65 3rubL1 ALA 39 HA -0.41 0.27 0.90 -0.75 4.34 4.35 3rubL1 ALA 39 HB3 -0.56 -0.03 0.06 -0.04 1.41 0.83 3rubL1 PHE 40 H -0.01 0.73 0.25 -0.55 8.34 8.76 3rubL1 PHE 40 HA -0.13 0.11 0.92 -0.75 4.62 4.75 3rubL1 PHE 40 HB2 -0.13 -0.02 0.09 -0.04 3.15 3.04 3rubL1 PHE 40 HB3 -0.15 0.04 -0.17 -0.04 3.06 2.74 3rubL1 PHE 40 HD2 -0.14 0.03 -0.20 -0.04 7.28 6.93 3rubL1 PHE 40 HE2 0.08 0.02 -0.14 -0.04 7.38 7.29 3rubL1 PHE 40 HZ 0.09 0.13 -0.13 -0.04 7.32 7.37 3rubL1 ARG 41 H 0.00 0.97 0.36 -0.55 8.46 9.23 3rubL1 ARG 41 HA -0.00 0.23 0.87 -0.75 4.34 4.68 3rubL1 ARG 41 HB2 -0.03 -0.06 0.07 -0.04 1.90 1.83 3rubL1 ARG 41 HB3 0.02 0.01 0.21 -0.04 1.80 2.00 3rubL1 ARG 41 HG2 0.03 0.04 -0.14 -0.04 1.67 1.56 3rubL1 ARG 41 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.57 3rubL1 ARG 41 HD2 0.06 0.08 0.04 -0.04 3.22 3.36 3rubL1 ARG 41 HD3 0.04 -0.10 -0.06 -0.04 3.22 3.06 3rubL1 VAL 42 H 0.06 0.63 0.34 -0.55 8.24 8.72 3rubL1 VAL 42 HA 0.02 0.22 0.91 -0.75 4.13 4.52 3rubL1 VAL 42 HB -0.02 -0.02 -0.14 -0.04 2.12 1.90 3rubL1 VAL 42 HG13 0.10 0.01 -0.04 -0.04 0.97 1.01 3rubL1 VAL 42 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 3rubL1 THR 43 H 0.04 0.48 0.22 -0.55 8.28 8.47 3rubL1 THR 43 HA 0.06 0.67 1.01 -0.75 4.39 5.38 3rubL1 THR 43 HB 0.05 -0.04 0.27 -0.04 4.32 4.56 3rubL1 THR 43 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 3rubL1 PRO 44 HA 0.02 0.08 0.66 -0.51 4.44 4.70 3rubL1 PRO 44 HB2 0.03 0.21 -0.02 -0.04 2.28 2.46 3rubL1 PRO 44 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 3rubL1 PRO 44 HG2 0.15 0.02 -0.06 -0.04 2.03 2.10 3rubL1 PRO 44 HG3 0.07 -0.08 -0.08 -0.04 2.03 1.90 3rubL1 PRO 44 HD2 0.14 0.12 0.14 -0.04 3.68 4.04 3rubL1 PRO 44 HD3 0.20 0.22 -0.07 -0.04 3.65 3.96 3rubL1 GLN 45 H 0.00 0.38 0.17 -0.55 8.47 8.47 3rubL1 GLN 45 HA -0.00 0.08 0.48 -0.75 4.36 4.17 3rubL1 GLN 45 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 3rubL1 GLN 45 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.98 3rubL1 GLN 45 HG2 -0.02 -0.11 -0.55 -0.04 2.40 1.68 3rubL1 GLN 45 HG3 -0.05 0.01 -0.10 -0.04 2.39 2.20 3rubL1 GLN 45 HE21 -0.03 -0.06 0.00 -0.04 6.97 6.85 3rubL1 GLN 45 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 3rubL1 PRO 46 HA 0.01 0.01 0.39 -0.51 4.44 4.34 3rubL1 PRO 46 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 3rubL1 PRO 46 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3rubL1 PRO 46 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 3rubL1 PRO 46 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 3rubL1 PRO 46 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 3rubL1 PRO 46 HD3 0.00 0.20 0.22 -0.04 3.65 4.04 3rubL1 GLY 47 H 0.01 0.14 0.05 -0.55 8.43 8.09 3rubL1 GLY 47 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 3rubL1 GLY 47 HA3 -0.01 0.21 0.84 -0.51 4.01 4.54 3rubL1 VAL 48 H -0.01 0.35 -0.26 -0.55 8.24 7.77 3rubL1 VAL 48 HA -0.02 0.05 0.50 -0.75 4.13 3.91 3rubL1 VAL 48 HB -0.02 0.00 0.03 -0.04 2.12 2.09 3rubL1 VAL 48 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 3rubL1 VAL 48 HG23 -0.01 0.08 0.10 -0.04 0.95 1.08 3rubL1 PRO 49 HA -0.09 0.18 0.52 -0.51 4.44 4.54 3rubL1 PRO 49 HB2 -0.12 -0.17 0.04 -0.04 2.28 1.98 3rubL1 PRO 49 HB3 -0.07 0.11 0.15 -0.04 2.02 2.17 3rubL1 PRO 49 HG2 -0.07 -0.10 0.07 -0.04 2.03 1.89 3rubL1 PRO 49 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 3rubL1 PRO 49 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 3rubL1 PRO 49 HD3 -0.03 0.30 0.28 -0.04 3.65 4.16 3rubL1 PRO 50 HA -0.46 0.15 0.41 -0.51 4.44 4.04 3rubL1 PRO 50 HB2 -0.51 0.00 0.04 -0.04 2.28 1.77 3rubL1 PRO 50 HB3 -1.39 0.08 0.05 -0.04 2.02 0.72 3rubL1 PRO 50 HG2 -0.32 0.06 0.08 -0.04 2.03 1.81 3rubL1 PRO 50 HG3 -0.78 0.14 0.07 -0.04 2.03 1.42 3rubL1 PRO 50 HD2 -0.19 0.08 0.22 -0.04 3.68 3.76 3rubL1 PRO 50 HD3 -0.16 0.25 0.24 -0.04 3.65 3.94 3rubL1 GLU 51 H -0.33 0.21 -0.04 -0.55 8.60 7.90 3rubL1 GLU 51 HA -0.73 0.05 0.28 -0.75 4.29 3.14 3rubL1 GLU 51 HB2 -0.25 0.04 -0.02 -0.04 2.09 1.82 3rubL1 GLU 51 HB3 -0.68 0.06 0.03 -0.04 1.99 1.37 3rubL1 GLU 51 HG2 -0.23 0.08 0.02 -0.04 2.34 2.17 3rubL1 GLU 51 HG3 -0.62 -0.01 0.03 -0.04 2.34 1.70 3rubL1 GLU 52 H -0.18 0.08 -0.61 -0.55 8.60 7.35 3rubL1 GLU 52 HA -0.07 0.08 0.46 -0.75 4.29 4.01 3rubL1 GLU 52 HB2 -0.08 0.05 0.07 -0.04 2.09 2.09 3rubL1 GLU 52 HB3 -0.04 0.04 -0.04 -0.04 1.99 1.91 3rubL1 GLU 52 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.17 3rubL1 GLU 52 HG3 -0.03 0.02 0.02 -0.04 2.34 2.32 3rubL1 ALA 53 H -0.17 0.23 -0.36 -0.55 8.40 7.55 3rubL1 ALA 53 HA -0.07 0.06 0.35 -0.75 4.34 3.93 3rubL1 ALA 53 HB3 -0.14 0.05 0.14 -0.04 1.41 1.42 3rubL1 GLY 54 H -0.19 0.73 0.10 -0.55 8.43 8.53 3rubL1 GLY 54 HA2 -0.13 -0.01 0.30 -0.51 4.01 3.66 3rubL1 GLY 54 HA3 -0.11 0.03 0.24 -0.51 4.01 3.66 3rubL1 ALA 55 H -0.10 0.41 -0.56 -0.55 8.40 7.61 3rubL1 ALA 55 HA 0.04 0.09 0.31 -0.75 4.34 4.03 3rubL1 ALA 55 HB3 0.08 -0.01 0.01 -0.04 1.41 1.45 3rubL1 ALA 56 H -0.14 0.59 -0.28 -0.55 8.40 8.01 3rubL1 ALA 56 HA -0.37 0.00 0.65 -0.75 4.34 3.86 3rubL1 ALA 56 HB3 -0.25 0.02 0.11 -0.04 1.41 1.25 3rubL1 VAL 57 H -0.25 0.43 -0.07 -0.55 8.24 7.80 3rubL1 VAL 57 HA -0.41 0.04 0.26 -0.75 4.13 3.27 3rubL1 VAL 57 HB -0.31 0.09 0.04 -0.04 2.12 1.90 3rubL1 VAL 57 HG13 -1.09 -0.01 -0.21 -0.04 0.97 -0.38 3rubL1 VAL 57 HG23 -0.33 0.02 -0.12 -0.04 0.95 0.48 3rubL1 ALA 58 H -0.22 0.33 -0.37 -0.55 8.40 7.60 3rubL1 ALA 58 HA -0.12 0.06 0.29 -0.75 4.34 3.81 3rubL1 ALA 58 HB3 -0.06 0.02 -0.23 -0.04 1.41 1.10 3rubL1 ALA 59 H -0.44 0.37 -0.27 -0.55 8.40 7.51 3rubL1 ALA 59 HA -1.12 0.04 0.63 -0.75 4.34 3.14 3rubL1 ALA 59 HB3 -0.91 0.02 0.20 -0.04 1.41 0.68 3rubL1 GLU 60 H -0.43 0.49 0.00 -0.55 8.60 8.12 3rubL1 GLU 60 HA -0.18 0.10 0.79 -0.75 4.29 4.24 3rubL1 GLU 60 HB2 -0.16 0.01 0.18 -0.04 2.09 2.07 3rubL1 GLU 60 HB3 -0.12 0.02 0.11 -0.04 1.99 1.95 3rubL1 GLU 60 HG2 -0.15 -0.00 0.01 -0.04 2.34 2.15 3rubL1 GLU 60 HG3 -0.27 -0.03 -0.02 -0.04 2.34 1.98 3rubL1 SER 61 H -0.14 0.17 -1.06 -0.55 8.46 6.89 3rubL1 SER 61 HA 0.01 0.09 0.70 -0.75 4.49 4.53 3rubL1 SER 61 HB2 -0.10 -0.05 0.14 -0.04 3.95 3.90 3rubL1 SER 61 HB3 -0.02 -0.03 0.25 -0.04 3.93 4.10 3rubL1 SER 62 H -0.03 -0.00 -0.08 -0.55 8.46 7.80 3rubL1 SER 62 HA 0.04 0.18 0.83 -0.75 4.49 4.79 3rubL1 SER 62 HB2 0.11 0.23 0.16 -0.04 3.95 4.41 3rubL1 SER 62 HB3 0.27 0.04 -0.01 -0.04 3.93 4.19 3rubL1 THR 63 H -0.03 0.52 0.34 -0.55 8.28 8.55 3rubL1 THR 63 HA -0.00 0.23 0.79 -0.75 4.39 4.65 3rubL1 THR 63 HB 0.07 -0.05 0.07 -0.04 4.32 4.37 3rubL1 THR 63 HG23 0.12 -0.00 -0.13 -0.04 1.22 1.17 3rubL1 VAL 69 HA 0.08 0.00 0.20 -0.75 4.13 3.66 3rubL1 VAL 69 HB -0.11 -0.23 0.14 -0.04 2.12 1.89 3rubL1 VAL 69 HG13 0.03 0.03 0.07 -0.04 0.97 1.07 3rubL1 VAL 69 HG23 -0.13 -0.01 0.05 -0.04 0.95 0.82 3rubL1 TRP 70 H 0.24 0.15 0.12 -0.55 7.97 7.93 3rubL1 TRP 70 HA 0.01 0.13 0.50 -0.75 4.62 4.51 3rubL1 TRP 70 HB2 0.01 0.05 0.07 -0.04 3.23 3.32 3rubL1 TRP 70 HB3 0.01 0.03 0.13 -0.04 3.23 3.36 3rubL1 TRP 70 HD1 0.01 0.02 0.08 -0.04 7.22 7.29 3rubL1 TRP 70 HE1 0.00 0.03 0.02 -0.04 10.20 10.22 3rubL1 TRP 70 HE3 0.01 0.00 -0.27 -0.04 7.59 7.29 3rubL1 TRP 70 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 3rubL1 TRP 70 HZ3 0.00 0.03 -0.07 -0.04 7.13 7.06 3rubL1 TRP 70 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 3rubL1 THR 71 H -1.03 0.14 -0.06 -0.55 8.28 6.78 3rubL1 THR 71 HA -0.65 0.08 0.34 -0.75 4.39 3.41 3rubL1 THR 71 HB -0.44 0.06 0.04 -0.04 4.32 3.94 3rubL1 THR 71 HG23 -1.40 0.00 0.03 -0.04 1.22 -0.19 3rubL1 ASP 72 H -0.17 0.10 -0.93 -0.55 8.40 6.85 3rubL1 ASP 72 HA -0.05 0.00 0.23 -0.75 4.63 4.06 3rubL1 ASP 72 HB2 -0.01 0.76 0.16 -0.04 2.71 3.58 3rubL1 ASP 72 HB3 -0.00 -0.10 -0.00 -0.04 2.70 2.55 3rubL1 GLY 73 H 0.04 0.66 -0.22 -0.55 8.43 8.37 3rubL1 GLY 73 HA2 0.04 0.14 0.68 -0.51 4.01 4.36 3rubL1 GLY 73 HA3 0.08 -0.05 0.35 -0.51 4.01 3.89 3rubL1 LEU 74 H 0.00 0.45 -0.48 -0.55 8.37 7.79 3rubL1 LEU 74 HA 0.07 0.07 0.62 -0.75 4.35 4.36 3rubL1 LEU 74 HB2 -0.05 0.17 0.20 -0.04 1.64 1.92 3rubL1 LEU 74 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 3rubL1 LEU 74 HG 0.13 -0.02 0.05 -0.04 1.64 1.76 3rubL1 LEU 74 HD13 0.28 0.01 -0.09 -0.04 0.93 1.09 3rubL1 LEU 74 HD23 0.11 -0.04 -0.03 -0.04 0.89 0.89 3rubL1 THR 75 H 0.02 0.20 -0.34 -0.55 8.28 7.61 3rubL1 THR 75 HA 0.06 0.11 0.58 -0.75 4.39 4.38 3rubL1 THR 75 HB 0.03 0.03 -0.20 -0.04 4.32 4.15 3rubL1 THR 75 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 3rubL1 SER 76 H 0.10 0.18 0.08 -0.55 8.46 8.27 3rubL1 SER 76 HA 0.00 0.18 0.87 -0.75 4.49 4.78 3rubL1 SER 76 HB2 -0.01 0.11 -0.04 -0.04 3.95 3.97 3rubL1 SER 76 HB3 -0.05 0.01 0.15 -0.04 3.93 4.00 3rubL1 LEU 77 H -0.00 0.30 0.12 -0.55 8.37 8.24 3rubL1 LEU 77 HA 0.05 0.10 0.31 -0.75 4.35 4.05 3rubL1 LEU 77 HB2 -0.03 -0.03 0.15 -0.04 1.64 1.70 3rubL1 LEU 77 HB3 -0.06 0.07 -0.20 -0.04 1.64 1.42 3rubL1 LEU 77 HG -0.01 0.01 -0.00 -0.04 1.64 1.60 3rubL1 LEU 77 HD13 0.06 0.01 -0.00 -0.04 0.93 0.95 3rubL1 LEU 77 HD23 0.01 0.01 0.01 -0.04 0.89 0.89 3rubL1 ASP 78 H -0.06 0.05 -0.12 -0.55 8.40 7.72 3rubL1 ASP 78 HA -0.10 0.13 0.45 -0.75 4.63 4.36 3rubL1 ASP 78 HB2 -0.07 -0.07 0.07 -0.04 2.71 2.61 3rubL1 ASP 78 HB3 -0.07 0.04 -0.04 -0.04 2.70 2.58 3rubL1 ARG 79 H -0.18 0.23 -0.44 -0.55 8.46 7.52 3rubL1 ARG 79 HA -0.22 0.06 0.41 -0.75 4.34 3.83 3rubL1 ARG 79 HB2 -1.15 0.05 0.00 -0.04 1.90 0.77 3rubL1 ARG 79 HB3 -0.41 -0.04 0.08 -0.04 1.80 1.39 3rubL1 ARG 79 HG2 -0.18 -0.03 0.01 -0.04 1.67 1.44 3rubL1 ARG 79 HG3 -0.20 -0.04 0.08 -0.04 1.67 1.47 3rubL1 ARG 79 HD2 -0.09 -0.05 0.04 -0.04 3.22 3.08 3rubL1 ARG 79 HD3 -0.52 0.04 0.00 -0.04 3.22 2.70 3rubL1 TYR 80 H -0.22 0.22 -0.06 -0.55 8.29 7.68 3rubL1 TYR 80 HA -0.02 0.17 0.85 -0.75 4.56 4.82 3rubL1 TYR 80 HB2 -0.02 0.00 0.02 -0.04 3.06 3.02 3rubL1 TYR 80 HB3 -0.04 0.04 0.13 -0.04 2.98 3.07 3rubL1 TYR 80 HD2 -0.04 0.03 -0.10 -0.04 7.15 7.00 3rubL1 TYR 80 HE2 -0.02 -0.05 -0.06 -0.04 6.85 6.67 3rubL1 LYS 81 H -0.03 0.21 -0.28 -0.55 8.42 7.77 3rubL1 LYS 81 HA 0.12 0.04 0.66 -0.75 4.32 4.38 3rubL1 LYS 81 HB2 0.11 0.13 -0.02 -0.04 1.87 2.05 3rubL1 LYS 81 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.68 3rubL1 LYS 81 HG2 -0.09 0.04 0.07 -0.04 1.46 1.44 3rubL1 LYS 81 HG3 -0.09 -0.03 -0.10 -0.04 1.46 1.20 3rubL1 LYS 81 HD2 -0.18 -0.07 -0.05 -0.04 1.69 1.35 3rubL1 LYS 81 HD3 -0.25 0.11 -0.08 -0.04 1.68 1.42 3rubL1 LYS 81 HE2 -0.37 -0.03 -0.11 -0.04 2.99 2.44 3rubL1 LYS 81 HE3 -0.16 -0.17 -0.16 -0.04 2.99 2.47 3rubL1 GLY 82 H 0.12 0.08 0.24 -0.55 8.43 8.32 3rubL1 GLY 82 HA2 -0.14 0.29 0.77 -0.51 4.01 4.43 3rubL1 GLY 82 HA3 -0.13 0.00 0.32 -0.51 4.01 3.70 3rubL1 ARG 83 H -0.21 0.44 0.33 -0.55 8.46 8.46 3rubL1 ARG 83 HA 0.04 0.15 0.61 -0.75 4.34 4.38 3rubL1 ARG 83 HB2 -0.13 -0.03 -0.05 -0.04 1.90 1.65 3rubL1 ARG 83 HB3 -0.16 0.15 -0.33 -0.04 1.80 1.42 3rubL1 ARG 83 HG2 -0.49 0.04 0.06 -0.04 1.67 1.23 3rubL1 ARG 83 HG3 -0.37 -0.08 -0.17 -0.04 1.67 1.01 3rubL1 ARG 83 HD2 -1.22 -0.09 -0.08 -0.04 3.22 1.79 3rubL1 ARG 83 HD3 -0.30 0.01 -0.10 -0.04 3.22 2.79 3rubL1 CYS 84 H 0.07 0.88 0.25 -0.55 8.50 9.15 3rubL1 CYS 84 HA 0.01 0.25 0.82 -0.75 4.58 4.90 3rubL1 CYS 84 HB2 0.04 0.22 -0.05 -0.04 2.97 3.14 3rubL1 CYS 84 HB3 0.24 -0.05 0.17 -0.04 2.97 3.29 3rubL1 TYR 85 H -0.19 0.49 0.21 -0.55 8.29 8.25 3rubL1 TYR 85 HA -0.06 0.01 0.32 -0.75 4.56 4.07 3rubL1 TYR 85 HB2 0.13 0.14 0.13 -0.04 3.06 3.41 3rubL1 TYR 85 HB3 0.08 -0.03 -0.07 -0.04 2.98 2.92 3rubL1 TYR 85 HD2 0.04 0.08 -0.07 -0.04 7.15 7.17 3rubL1 TYR 85 HE2 0.08 -0.01 -0.35 -0.04 6.85 6.53 3rubL1 ARG 86 H -0.02 0.13 -0.20 -0.55 8.46 7.82 3rubL1 ARG 86 HA 0.18 -0.03 0.40 -0.75 4.34 4.13 3rubL1 ARG 86 HB2 0.05 0.39 0.29 -0.04 1.90 2.59 3rubL1 ARG 86 HB3 -0.37 -0.09 -0.28 -0.04 1.80 1.02 3rubL1 ARG 86 HG2 -0.10 -0.08 -0.21 -0.04 1.67 1.24 3rubL1 ARG 86 HG3 0.08 0.10 -0.06 -0.04 1.67 1.74 3rubL1 ARG 86 HD2 -0.01 0.02 0.05 -0.04 3.22 3.23 3rubL1 ARG 86 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.09 3rubL1 ILE 87 H 0.19 0.18 0.17 -0.55 8.25 8.24 3rubL1 ILE 87 HA 0.12 0.28 1.04 -0.75 4.18 4.87 3rubL1 ILE 87 HB -0.02 -0.01 0.02 -0.04 1.89 1.84 3rubL1 ILE 87 HG12 0.05 -0.08 -0.48 -0.04 1.49 0.94 3rubL1 ILE 87 HG13 -0.40 -0.03 -0.15 -0.04 1.21 0.59 3rubL1 ILE 87 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 3rubL1 ILE 87 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.55 3rubL1 GLU 88 H 0.20 0.27 0.23 -0.55 8.60 8.75 3rubL1 GLU 88 HA 0.15 -0.01 0.57 -0.75 4.29 4.25 3rubL1 GLU 88 HB2 0.22 0.19 -0.41 -0.04 2.09 2.05 3rubL1 GLU 88 HB3 0.23 -0.01 0.05 -0.04 1.99 2.22 3rubL1 GLU 88 HG2 0.11 0.07 -0.03 -0.04 2.34 2.45 3rubL1 GLU 88 HG3 0.10 0.00 0.11 -0.04 2.34 2.51 3rubL1 ARG 89 H 0.11 0.16 0.15 -0.55 8.46 8.32 3rubL1 ARG 89 HA -0.18 0.18 0.90 -0.75 4.34 4.48 3rubL1 ARG 89 HB2 0.11 -0.08 0.11 -0.04 1.90 2.00 3rubL1 ARG 89 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.76 3rubL1 ARG 89 HG2 -0.22 0.22 0.07 -0.04 1.67 1.69 3rubL1 ARG 89 HG3 -0.62 -0.00 0.11 -0.04 1.67 1.11 3rubL1 ARG 89 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 3rubL1 ARG 89 HD3 -0.04 0.11 0.07 -0.04 3.22 3.31 3rubL1 VAL 90 H -0.25 0.81 0.32 -0.55 8.24 8.58 3rubL1 VAL 90 HA -0.01 -0.01 0.56 -0.75 4.13 3.91 3rubL1 VAL 90 HB -0.11 0.10 -0.05 -0.04 2.12 2.01 3rubL1 VAL 90 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.67 3rubL1 VAL 90 HG23 0.00 -0.02 -0.25 -0.04 0.95 0.64 3rubL1 VAL 91 H -0.01 0.12 0.13 -0.55 8.24 7.93 3rubL1 VAL 91 HA -0.03 0.09 0.55 -0.75 4.13 3.99 3rubL1 VAL 91 HB -0.01 0.03 0.12 -0.04 2.12 2.22 3rubL1 VAL 91 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 3rubL1 VAL 91 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 3rubL1 GLY 92 H -0.02 0.24 0.04 -0.55 8.43 8.14 3rubL1 GLY 92 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 3rubL1 GLY 92 HA3 -0.01 0.13 0.77 -0.51 4.01 4.39 3rubL1 GLU 93 H -0.03 0.19 -0.40 -0.55 8.60 7.82 3rubL1 GLU 93 HA -0.03 0.00 0.31 -0.75 4.29 3.82 3rubL1 GLU 93 HB2 -0.06 0.08 -0.10 -0.04 2.09 1.97 3rubL1 GLU 93 HB3 -0.04 -0.10 -0.02 -0.04 1.99 1.79 3rubL1 GLU 93 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.18 3rubL1 GLU 93 HG3 -0.01 0.06 -0.08 -0.04 2.34 2.28 3rubL1 LYS 94 H -0.03 0.05 0.13 -0.55 8.42 8.01 3rubL1 LYS 94 HA -0.03 0.11 0.43 -0.75 4.32 4.08 3rubL1 LYS 94 HB2 -0.02 -0.20 0.24 -0.04 1.87 1.85 3rubL1 LYS 94 HB3 -0.01 0.11 0.09 -0.04 1.79 1.94 3rubL1 LYS 94 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 3rubL1 LYS 94 HG3 -0.01 -0.03 0.11 -0.04 1.46 1.49 3rubL1 LYS 94 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 3rubL1 LYS 94 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 3rubL1 LYS 94 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3rubL1 LYS 94 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 3rubL1 ASP 95 H -0.03 0.05 0.07 -0.55 8.40 7.95 3rubL1 ASP 95 HA -0.00 0.15 0.61 -0.75 4.63 4.63 3rubL1 ASP 95 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 3rubL1 ASP 95 HB3 0.03 0.07 0.29 -0.04 2.70 3.06 3rubL1 GLN 96 H -0.31 0.35 -0.32 -0.55 8.47 7.64 3rubL1 GLN 96 HA -0.03 0.57 1.23 -0.75 4.36 5.37 3rubL1 GLN 96 HB2 -0.09 -0.14 -0.11 -0.04 2.15 1.76 3rubL1 GLN 96 HB3 -0.07 0.01 -0.16 -0.04 2.02 1.75 3rubL1 GLN 96 HG2 0.01 0.11 -0.20 -0.04 2.40 2.28 3rubL1 GLN 96 HG3 -0.01 -0.02 -0.26 -0.04 2.39 2.07 3rubL1 GLN 96 HE21 0.03 -0.03 -0.17 -0.04 6.97 6.76 3rubL1 GLN 96 HE22 0.03 0.02 -0.15 -0.04 7.69 7.55 3rubL1 TYR 97 H 0.12 0.71 0.43 -0.55 8.29 9.01 3rubL1 TYR 97 HA 0.01 0.20 1.10 -0.75 4.56 5.11 3rubL1 TYR 97 HB2 -0.03 -0.06 -0.01 -0.04 3.06 2.93 3rubL1 TYR 97 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.92 3rubL1 TYR 97 HD2 -0.01 0.09 -0.22 -0.04 7.15 6.97 3rubL1 TYR 97 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.73 3rubL1 ILE 98 H 0.15 0.66 0.26 -0.55 8.25 8.77 3rubL1 ILE 98 HA -0.06 0.34 0.86 -0.75 4.18 4.56 3rubL1 ILE 98 HB 0.09 -0.05 0.02 -0.04 1.89 1.92 3rubL1 ILE 98 HG12 -0.04 0.11 -0.07 -0.04 1.49 1.45 3rubL1 ILE 98 HG13 0.05 -0.07 -0.34 -0.04 1.21 0.81 3rubL1 ILE 98 HG23 -0.39 -0.01 -0.17 -0.04 0.93 0.32 3rubL1 ILE 98 HD13 0.23 -0.01 -0.11 -0.04 0.88 0.95 3rubL1 ALA 99 H -0.05 0.71 0.28 -0.55 8.40 8.80 3rubL1 ALA 99 HA 0.00 0.22 0.89 -0.75 4.34 4.70 3rubL1 ALA 99 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.43 3rubL1 TYR 100 H 0.05 0.70 0.31 -0.55 8.29 8.80 3rubL1 TYR 100 HA 0.05 0.31 1.08 -0.75 4.56 5.24 3rubL1 TYR 100 HB2 -0.72 -0.08 0.12 -0.04 3.06 2.34 3rubL1 TYR 100 HB3 -0.51 0.02 -0.09 -0.04 2.98 2.36 3rubL1 TYR 100 HD2 0.12 0.08 -0.21 -0.04 7.15 7.10 3rubL1 TYR 100 HE2 -0.18 0.02 -0.17 -0.04 6.85 6.47 3rubL1 VAL 101 H 0.17 0.70 0.37 -0.55 8.24 8.93 3rubL1 VAL 101 HA 0.02 0.32 0.96 -0.75 4.13 4.67 3rubL1 VAL 101 HB 0.16 -0.03 0.01 -0.04 2.12 2.21 3rubL1 VAL 101 HG13 -0.52 0.02 -0.23 -0.04 0.97 0.19 3rubL1 VAL 101 HG23 0.04 0.00 -0.31 -0.04 0.95 0.64 3rubL1 ALA 102 H -0.04 0.62 0.38 -0.55 8.40 8.81 3rubL1 ALA 102 HA 0.06 0.25 1.09 -0.75 4.34 4.98 3rubL1 ALA 102 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 3rubL1 TYR 103 H 0.20 0.98 0.38 -0.55 8.29 9.31 3rubL1 TYR 103 HA 0.06 0.25 0.84 -0.75 4.56 4.96 3rubL1 TYR 103 HB2 0.33 -0.07 0.08 -0.04 3.06 3.36 3rubL1 TYR 103 HB3 0.18 0.10 0.02 -0.04 2.98 3.25 3rubL1 TYR 103 HD2 0.08 0.08 -0.13 -0.04 7.15 7.13 3rubL1 TYR 103 HE2 0.10 0.02 -0.18 -0.04 6.85 6.74 3rubL1 PRO 104 HA 0.10 -0.02 0.47 -0.51 4.44 4.48 3rubL1 PRO 104 HB2 0.08 -0.08 0.00 -0.04 2.28 2.24 3rubL1 PRO 104 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 3rubL1 PRO 104 HG2 0.02 0.13 0.07 -0.04 2.03 2.21 3rubL1 PRO 104 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 3rubL1 PRO 104 HD2 0.14 0.11 0.03 -0.04 3.68 3.93 3rubL1 PRO 104 HD3 0.09 0.30 0.06 -0.04 3.65 4.06 3rubL1 LEU 105 H 0.10 0.10 0.10 -0.55 8.37 8.12 3rubL1 LEU 105 HA 0.16 0.15 0.40 -0.75 4.35 4.31 3rubL1 LEU 105 HB2 0.07 0.07 0.11 -0.04 1.64 1.85 3rubL1 LEU 105 HB3 0.08 -0.08 0.05 -0.04 1.64 1.66 3rubL1 LEU 105 HG 0.12 0.03 -0.21 -0.04 1.64 1.54 3rubL1 LEU 105 HD13 0.09 0.03 -0.06 -0.04 0.93 0.95 3rubL1 LEU 105 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 3rubL1 ASP 106 H 0.10 0.05 -0.25 -0.55 8.40 7.75 3rubL1 ASP 106 HA 0.09 0.10 0.32 -0.75 4.63 4.39 3rubL1 ASP 106 HB2 0.18 0.01 -0.10 -0.04 2.71 2.76 3rubL1 ASP 106 HB3 0.24 0.04 -0.09 -0.04 2.70 2.84 3rubL1 LEU 107 H -0.05 0.38 -0.63 -0.55 8.37 7.52 3rubL1 LEU 107 HA -0.20 0.06 0.56 -0.75 4.35 4.01 3rubL1 LEU 107 HB2 -0.97 0.16 -0.04 -0.04 1.64 0.75 3rubL1 LEU 107 HB3 -0.94 -0.04 -0.09 -0.04 1.64 0.54 3rubL1 LEU 107 HG -0.03 -0.02 -0.01 -0.04 1.64 1.54 3rubL1 LEU 107 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.77 3rubL1 LEU 107 HD23 -0.01 0.04 0.04 -0.04 0.89 0.92 3rubL1 PHE 108 H -0.00 0.39 -0.22 -0.55 8.34 7.95 3rubL1 PHE 108 HA -0.02 0.11 0.94 -0.75 4.62 4.90 3rubL1 PHE 108 HB2 -0.43 0.09 0.02 -0.04 3.15 2.79 3rubL1 PHE 108 HB3 -0.18 -0.02 -0.14 -0.04 3.06 2.68 3rubL1 PHE 108 HD2 -0.15 0.02 -0.05 -0.04 7.28 7.06 3rubL1 PHE 108 HE2 -0.14 0.05 -0.12 -0.04 7.38 7.12 3rubL1 PHE 108 HZ -0.42 -0.01 -0.09 -0.04 7.32 6.77 3rubL1 GLU 109 H 0.18 0.11 0.08 -0.55 8.60 8.43 3rubL1 GLU 109 HA 0.10 0.09 0.47 -0.75 4.29 4.19 3rubL1 GLU 109 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 3rubL1 GLU 109 HB3 0.12 -0.11 0.13 -0.04 1.99 2.09 3rubL1 GLU 109 HG2 0.04 0.10 -0.25 -0.04 2.34 2.18 3rubL1 GLU 109 HG3 0.04 0.00 0.03 -0.04 2.34 2.38 3rubL1 GLU 110 H 0.10 0.12 0.19 -0.55 8.60 8.47 3rubL1 GLU 110 HA 0.07 0.04 0.42 -0.75 4.29 4.07 3rubL1 GLU 110 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.13 3rubL1 GLU 110 HB3 -0.08 0.10 0.03 -0.04 1.99 2.00 3rubL1 GLU 110 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 3rubL1 GLU 110 HG3 0.13 0.06 0.09 -0.04 2.34 2.58 3rubL1 GLY 111 H -0.91 0.15 0.08 -0.55 8.43 7.20 3rubL1 GLY 111 HA2 -1.80 0.06 0.18 -0.51 4.01 1.94 3rubL1 GLY 111 HA3 -0.47 0.12 0.44 -0.51 4.01 3.59 3rubL1 SER 112 H -0.07 0.43 -0.44 -0.55 8.46 7.84 3rubL1 SER 112 HA 0.08 0.15 0.92 -0.75 4.49 4.88 3rubL1 SER 112 HB2 0.04 0.16 -0.17 -0.04 3.95 3.94 3rubL1 SER 112 HB3 0.14 0.12 0.10 -0.04 3.93 4.25 3rubL1 VAL 113 H 0.21 0.35 0.07 -0.55 8.24 8.32 3rubL1 VAL 113 HA 0.06 0.10 0.35 -0.75 4.13 3.88 3rubL1 VAL 113 HB -0.19 -0.00 0.13 -0.04 2.12 2.02 3rubL1 VAL 113 HG13 -1.12 0.00 -0.06 -0.04 0.97 -0.25 3rubL1 VAL 113 HG23 -0.13 0.09 -0.01 -0.04 0.95 0.86 3rubL1 THR 114 H 0.04 0.14 -0.17 -0.55 8.28 7.74 3rubL1 THR 114 HA 0.02 0.03 0.25 -0.75 4.39 3.94 3rubL1 THR 114 HB 0.07 0.05 -0.04 -0.04 4.32 4.35 3rubL1 THR 114 HG23 0.07 0.03 -0.15 -0.04 1.22 1.12 3rubL1 ASN 115 H 0.12 0.19 -0.40 -0.55 8.53 7.90 3rubL1 ASN 115 HA 0.10 0.07 0.65 -0.75 4.76 4.83 3rubL1 ASN 115 HB2 0.09 -0.04 0.08 -0.04 2.88 2.98 3rubL1 ASN 115 HB3 0.17 0.17 0.15 -0.04 2.79 3.25 3rubL1 ASN 115 HD21 -0.01 0.13 0.06 -0.04 7.03 7.17 3rubL1 ASN 115 HD22 0.04 -0.05 0.06 -0.04 7.74 7.76 3rubL1 MET 116 H 0.24 0.36 -0.05 -0.55 8.47 8.47 3rubL1 MET 116 HA 0.37 0.08 0.38 -0.75 4.52 4.60 3rubL1 MET 116 HB2 0.29 0.06 0.04 -0.04 2.15 2.50 3rubL1 MET 116 HB3 0.19 -0.00 0.11 -0.04 2.03 2.29 3rubL1 MET 116 HG2 -0.10 -0.04 -0.16 -0.04 2.63 2.29 3rubL1 MET 116 HG3 -0.46 0.04 -0.02 -0.04 2.56 2.07 3rubL1 MET 116 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.03 3rubL1 PHE 117 H 0.33 0.57 -0.15 -0.55 8.34 8.54 3rubL1 PHE 117 HA -0.01 -0.03 0.41 -0.75 4.62 4.24 3rubL1 PHE 117 HB2 -0.03 0.08 0.09 -0.04 3.15 3.25 3rubL1 PHE 117 HB3 0.02 0.00 -0.09 -0.04 3.06 2.95 3rubL1 PHE 117 HD2 -0.07 0.04 -0.05 -0.04 7.28 7.15 3rubL1 PHE 117 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.19 3rubL1 PHE 117 HZ 0.03 -0.02 -0.21 -0.04 7.32 7.07 3rubL1 THR 118 H 0.17 0.51 -0.11 -0.55 8.28 8.30 3rubL1 THR 118 HA 0.10 -0.02 0.27 -0.75 4.39 3.98 3rubL1 THR 118 HB 0.06 0.06 0.06 -0.04 4.32 4.46 3rubL1 THR 118 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 3rubL1 SER 119 H 0.08 0.44 -0.30 -0.55 8.46 8.14 3rubL1 SER 119 HA -0.02 0.04 0.51 -0.75 4.49 4.26 3rubL1 SER 119 HB2 0.08 0.01 0.11 -0.04 3.95 4.10 3rubL1 SER 119 HB3 -0.19 0.05 0.02 -0.04 3.93 3.77 3rubL1 ILE 120 H 0.00 0.41 -0.06 -0.55 8.25 8.06 3rubL1 ILE 120 HA -0.04 0.19 0.59 -0.75 4.18 4.16 3rubL1 ILE 120 HB -0.14 0.00 0.14 -0.04 1.89 1.85 3rubL1 ILE 120 HG12 -1.04 0.00 -0.08 -0.04 1.49 0.34 3rubL1 ILE 120 HG13 -0.13 0.01 -0.04 -0.04 1.21 1.02 3rubL1 ILE 120 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.79 3rubL1 ILE 120 HD13 -0.26 -0.02 -0.08 -0.04 0.88 0.49 3rubL1 VAL 121 H -0.01 0.38 0.12 -0.55 8.24 8.18 3rubL1 VAL 121 HA 0.37 0.05 0.57 -0.75 4.13 4.36 3rubL1 VAL 121 HB -0.11 -0.03 0.09 -0.04 2.12 2.03 3rubL1 VAL 121 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.78 3rubL1 VAL 121 HG23 -0.10 0.03 -0.04 -0.04 0.95 0.79 3rubL1 GLY 122 H 0.08 0.36 -0.46 -0.55 8.43 7.86 3rubL1 GLY 122 HA2 0.07 -0.06 0.23 -0.51 4.01 3.74 3rubL1 GLY 122 HA3 0.06 0.30 0.36 -0.51 4.01 4.22 3rubL1 ASN 123 H 0.09 0.13 -0.06 -0.55 8.53 8.15 3rubL1 ASN 123 HA 0.10 0.24 1.11 -0.75 4.76 5.46 3rubL1 ASN 123 HB2 0.02 0.24 0.05 -0.04 2.88 3.15 3rubL1 ASN 123 HB3 0.05 -0.07 -0.05 -0.04 2.79 2.67 3rubL1 ASN 123 HD21 0.02 -0.03 -0.10 -0.04 7.03 6.87 3rubL1 ASN 123 HD22 0.01 0.14 -0.06 -0.04 7.74 7.79 3rubL1 VAL 124 H 0.09 0.21 0.03 -0.55 8.24 8.02 3rubL1 VAL 124 HA 0.02 0.07 0.44 -0.75 4.13 3.90 3rubL1 VAL 124 HB -0.29 -0.06 -0.02 -0.04 2.12 1.71 3rubL1 VAL 124 HG13 -0.19 0.12 -0.11 -0.04 0.97 0.75 3rubL1 VAL 124 HG23 -0.13 0.01 0.00 -0.04 0.95 0.80 3rubL1 PHE 125 H 0.45 0.19 -0.33 -0.55 8.34 8.09 3rubL1 PHE 125 HA 0.07 0.05 0.35 -0.75 4.62 4.34 3rubL1 PHE 125 HB2 0.06 0.07 -0.05 -0.04 3.15 3.19 3rubL1 PHE 125 HB3 0.10 0.01 0.09 -0.04 3.06 3.22 3rubL1 PHE 125 HD2 -0.31 0.00 0.05 -0.04 7.28 6.98 3rubL1 PHE 125 HE2 -0.01 0.06 0.07 -0.04 7.38 7.46 3rubL1 PHE 125 HZ 0.06 -0.11 0.01 -0.04 7.32 7.23 3rubL1 GLY 126 H 0.18 0.31 -0.70 -0.55 8.43 7.67 3rubL1 GLY 126 HA2 0.13 0.23 0.80 -0.51 4.01 4.65 3rubL1 GLY 126 HA3 0.12 -0.02 0.22 -0.51 4.01 3.83 3rubL1 PHE 127 H 0.19 0.50 -0.24 -0.55 8.34 8.24 3rubL1 PHE 127 HA -0.02 -0.04 0.47 -0.75 4.62 4.28 3rubL1 PHE 127 HB2 -0.07 0.08 0.12 -0.04 3.15 3.24 3rubL1 PHE 127 HB3 -0.08 -0.01 0.02 -0.04 3.06 2.95 3rubL1 PHE 127 HD2 -0.06 0.04 -0.07 -0.04 7.28 7.14 3rubL1 PHE 127 HE2 -0.05 0.02 -0.00 -0.04 7.38 7.30 3rubL1 PHE 127 HZ -0.05 0.01 0.01 -0.04 7.32 7.24 3rubL1 LYS 128 H -0.67 0.10 0.20 -0.55 8.42 7.50 3rubL1 LYS 128 HA -0.18 0.11 0.36 -0.75 4.32 3.86 3rubL1 LYS 128 HB2 -0.61 -0.05 0.22 -0.04 1.87 1.39 3rubL1 LYS 128 HB3 -0.35 0.01 0.02 -0.04 1.79 1.43 3rubL1 LYS 128 HG2 -0.14 0.02 0.06 -0.04 1.46 1.35 3rubL1 LYS 128 HG3 -0.17 0.03 0.10 -0.04 1.46 1.37 3rubL1 LYS 128 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.48 3rubL1 LYS 128 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 3rubL1 LYS 128 HE2 -0.31 -0.03 0.05 -0.04 2.99 2.66 3rubL1 LYS 128 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.83 3rubL1 ALA 129 H -0.64 0.01 -0.19 -0.55 8.40 7.04 3rubL1 ALA 129 HA -0.11 0.04 0.28 -0.75 4.34 3.80 3rubL1 ALA 129 HB3 0.03 -0.02 0.01 -0.04 1.41 1.40 3rubL1 LEU 130 H -0.05 0.63 -0.63 -0.55 8.37 7.78 3rubL1 LEU 130 HA 0.01 -0.01 0.84 -0.75 4.35 4.44 3rubL1 LEU 130 HB2 0.04 0.23 -0.08 -0.04 1.64 1.79 3rubL1 LEU 130 HB3 0.01 -0.01 -0.19 -0.04 1.64 1.41 3rubL1 LEU 130 HG 0.12 -0.11 -0.34 -0.04 1.64 1.27 3rubL1 LEU 130 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.73 3rubL1 LEU 130 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 3rubL1 ARG 131 H 0.02 0.82 0.32 -0.55 8.46 9.06 3rubL1 ARG 131 HA -0.00 0.08 0.56 -0.75 4.34 4.22 3rubL1 ARG 131 HB2 0.01 0.09 -0.16 -0.04 1.90 1.80 3rubL1 ARG 131 HB3 0.02 -0.03 0.03 -0.04 1.80 1.79 3rubL1 ARG 131 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 3rubL1 ARG 131 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.62 3rubL1 ARG 131 HD2 0.00 -0.06 0.01 -0.04 3.22 3.14 3rubL1 ARG 131 HD3 0.01 0.14 -0.03 -0.04 3.22 3.30 3rubL1 ALA 132 H 0.05 0.34 0.26 -0.55 8.40 8.51 3rubL1 ALA 132 HA 0.27 0.11 0.53 -0.75 4.34 4.50 3rubL1 ALA 132 HB3 0.13 0.02 -0.14 -0.04 1.41 1.37 3rubL1 LEU 133 H 0.49 0.21 0.31 -0.55 8.37 8.83 3rubL1 LEU 133 HA -0.02 0.27 0.96 -0.75 4.35 4.80 3rubL1 LEU 133 HB2 -0.18 0.02 -0.19 -0.04 1.64 1.25 3rubL1 LEU 133 HB3 -0.52 -0.02 0.02 -0.04 1.64 1.07 3rubL1 LEU 133 HG -0.36 -0.02 -0.24 -0.04 1.64 0.97 3rubL1 LEU 133 HD13 -0.20 0.02 -0.15 -0.04 0.93 0.57 3rubL1 LEU 133 HD23 -0.91 -0.00 -0.22 -0.04 0.89 -0.28 3rubL1 ARG 134 H 0.03 0.73 0.28 -0.55 8.46 8.95 3rubL1 ARG 134 HA 0.22 0.28 0.87 -0.75 4.34 4.96 3rubL1 ARG 134 HB2 0.11 -0.04 -0.84 -0.04 1.90 1.08 3rubL1 ARG 134 HB3 0.07 -0.03 -0.07 -0.04 1.80 1.72 3rubL1 ARG 134 HG2 0.09 0.00 -0.62 -0.04 1.67 1.11 3rubL1 ARG 134 HG3 0.11 -0.00 -0.65 -0.04 1.67 1.09 3rubL1 ARG 134 HD2 0.11 0.22 -0.39 -0.04 3.22 3.12 3rubL1 ARG 134 HD3 0.13 -0.09 -0.25 -0.04 3.22 2.97 3rubL1 LEU 135 H 0.29 0.70 0.33 -0.55 8.37 9.15 3rubL1 LEU 135 HA -0.34 0.07 0.73 -0.75 4.35 4.06 3rubL1 LEU 135 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 3rubL1 LEU 135 HB3 0.01 -0.04 0.25 -0.04 1.64 1.82 3rubL1 LEU 135 HG -0.23 -0.07 -0.24 -0.04 1.64 1.06 3rubL1 LEU 135 HD13 -0.88 0.05 -0.06 -0.04 0.93 -0.01 3rubL1 LEU 135 HD23 -0.24 0.00 -0.09 -0.04 0.89 0.52 3rubL1 GLU 136 H -0.30 0.66 0.47 -0.55 8.60 8.88 3rubL1 GLU 136 HA -0.01 0.05 0.83 -0.75 4.29 4.41 3rubL1 GLU 136 HB2 -0.71 0.09 0.10 -0.04 2.09 1.52 3rubL1 GLU 136 HB3 -0.44 -0.01 -0.03 -0.04 1.99 1.47 3rubL1 GLU 136 HG2 -0.13 0.05 -0.12 -0.04 2.34 2.10 3rubL1 GLU 136 HG3 -0.26 -0.02 -0.07 -0.04 2.34 1.95 3rubL1 ASP 137 H -0.23 0.29 0.29 -0.55 8.40 8.20 3rubL1 ASP 137 HA 0.02 0.12 0.49 -0.75 4.63 4.51 3rubL1 ASP 137 HB2 0.03 0.06 -0.24 -0.04 2.71 2.51 3rubL1 ASP 137 HB3 0.31 -0.06 -0.18 -0.04 2.70 2.73 3rubL1 LEU 138 H 0.04 0.34 0.16 -0.55 8.37 8.36 3rubL1 LEU 138 HA -0.19 0.29 1.14 -0.75 4.35 4.83 3rubL1 LEU 138 HB2 -0.12 -0.03 -0.07 -0.04 1.64 1.37 3rubL1 LEU 138 HB3 -0.20 0.12 -0.08 -0.04 1.64 1.44 3rubL1 LEU 138 HG -0.17 -0.13 -0.34 -0.04 1.64 0.96 3rubL1 LEU 138 HD13 -0.19 0.00 -0.13 -0.04 0.93 0.57 3rubL1 LEU 138 HD23 -0.18 0.02 -0.06 -0.04 0.89 0.62 3rubL1 ARG 139 H -0.59 0.74 0.28 -0.55 8.46 8.33 3rubL1 ARG 139 HA -0.26 0.16 0.76 -0.75 4.34 4.24 3rubL1 ARG 139 HB2 -0.73 -0.09 -0.03 -0.04 1.90 1.02 3rubL1 ARG 139 HB3 -0.49 -0.08 0.19 -0.04 1.80 1.38 3rubL1 ARG 139 HG2 -0.16 0.16 0.02 -0.04 1.67 1.65 3rubL1 ARG 139 HG3 -0.09 -0.08 -0.01 -0.04 1.67 1.46 3rubL1 ARG 139 HD2 -0.19 0.04 -0.77 -0.04 3.22 2.26 3rubL1 ARG 139 HD3 -0.13 -0.02 -0.10 -0.04 3.22 2.93 3rubL1 ILE 140 H -0.33 0.21 0.07 -0.55 8.25 7.65 3rubL1 ILE 140 HA -0.15 0.15 0.80 -0.75 4.18 4.23 3rubL1 ILE 140 HB -0.35 0.05 0.10 -0.04 1.89 1.66 3rubL1 ILE 140 HG12 -0.24 0.02 -0.06 -0.04 1.49 1.16 3rubL1 ILE 140 HG13 -0.11 0.04 -0.08 -0.04 1.21 1.02 3rubL1 ILE 140 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 3rubL1 ILE 140 HD13 -0.13 -0.01 -0.23 -0.04 0.88 0.47 3rubL1 PRO 141 HA -0.07 0.14 0.58 -0.51 4.44 4.58 3rubL1 PRO 141 HB2 0.01 -0.17 0.12 -0.04 2.28 2.20 3rubL1 PRO 141 HB3 -0.04 0.24 -0.03 -0.04 2.02 2.16 3rubL1 PRO 141 HG2 0.04 -0.23 0.02 -0.04 2.03 1.82 3rubL1 PRO 141 HG3 -0.04 0.32 -0.33 -0.04 2.03 1.94 3rubL1 PRO 141 HD2 -0.06 -0.03 0.23 -0.04 3.68 3.78 3rubL1 PRO 141 HD3 -0.13 0.42 0.28 -0.04 3.65 4.18 3rubL1 PRO 142 HA 0.04 0.14 0.43 -0.51 4.44 4.54 3rubL1 PRO 142 HB2 0.04 -0.03 0.08 -0.04 2.28 2.32 3rubL1 PRO 142 HB3 0.05 0.05 0.06 -0.04 2.02 2.13 3rubL1 PRO 142 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 3rubL1 PRO 142 HG3 -0.00 0.17 0.11 -0.04 2.03 2.27 3rubL1 PRO 142 HD2 0.01 0.12 0.26 -0.04 3.68 4.03 3rubL1 PRO 142 HD3 -0.04 0.16 0.32 -0.04 3.65 4.06 3rubL1 ALA 143 H 0.05 0.15 -0.15 -0.55 8.40 7.91 3rubL1 ALA 143 HA 0.08 0.09 0.42 -0.75 4.34 4.17 3rubL1 ALA 143 HB3 0.07 0.01 0.07 -0.04 1.41 1.51 3rubL1 TYR 144 H 0.18 0.33 -0.42 -0.55 8.29 7.83 3rubL1 TYR 144 HA 0.10 0.10 0.64 -0.75 4.56 4.64 3rubL1 TYR 144 HB2 0.01 -0.00 0.02 -0.04 3.06 3.05 3rubL1 TYR 144 HB3 0.01 0.08 0.02 -0.04 2.98 3.04 3rubL1 TYR 144 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 3rubL1 TYR 144 HE2 0.06 -0.01 -0.30 -0.04 6.85 6.56 3rubL1 VAL 145 H 0.13 0.62 0.05 -0.55 8.24 8.49 3rubL1 VAL 145 HA 0.14 -0.02 0.35 -0.75 4.13 3.84 3rubL1 VAL 145 HB 0.11 0.03 0.02 -0.04 2.12 2.23 3rubL1 VAL 145 HG13 0.24 0.03 -0.20 -0.04 0.97 1.00 3rubL1 VAL 145 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 3rubL1 LYS 146 H 0.11 0.34 -0.44 -0.55 8.42 7.88 3rubL1 LYS 146 HA 0.09 0.19 0.52 -0.75 4.32 4.37 3rubL1 LYS 146 HB2 0.06 0.02 -0.02 -0.04 1.87 1.89 3rubL1 LYS 146 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 3rubL1 LYS 146 HG2 0.07 0.10 0.01 -0.04 1.46 1.60 3rubL1 LYS 146 HG3 0.05 -0.12 -0.01 -0.04 1.46 1.34 3rubL1 LYS 146 HD2 0.08 0.13 0.01 -0.04 1.69 1.86 3rubL1 LYS 146 HD3 0.07 0.01 0.02 -0.04 1.68 1.73 3rubL1 LYS 146 HE2 0.04 -0.10 0.01 -0.04 2.99 2.90 3rubL1 LYS 146 HE3 0.04 0.01 0.06 -0.04 2.99 3.05 3rubL1 THR 147 H 0.02 0.44 -0.43 -0.55 8.28 7.76 3rubL1 THR 147 HA -0.10 0.13 0.73 -0.75 4.39 4.39 3rubL1 THR 147 HB -0.20 -0.10 0.16 -0.04 4.32 4.14 3rubL1 THR 147 HG23 0.04 0.03 0.07 -0.04 1.22 1.31 3rubL1 PHE 148 H 0.15 0.51 -0.25 -0.55 8.34 8.21 3rubL1 PHE 148 HA -0.03 0.05 0.92 -0.75 4.62 4.81 3rubL1 PHE 148 HB2 -0.03 0.18 0.04 -0.04 3.15 3.30 3rubL1 PHE 148 HB3 -0.03 0.16 0.03 -0.04 3.06 3.17 3rubL1 PHE 148 HD2 -0.15 0.22 -0.06 -0.04 7.28 7.25 3rubL1 PHE 148 HE2 -0.83 -0.11 -0.28 -0.04 7.38 6.12 3rubL1 PHE 148 HZ -0.31 -0.06 -0.33 -0.04 7.32 6.59 3rubL1 GLN 149 H 0.17 0.08 0.20 -0.55 8.47 8.37 3rubL1 GLN 149 HA 0.04 0.06 0.43 -0.75 4.36 4.14 3rubL1 GLN 149 HB2 0.00 -0.09 0.04 -0.04 2.15 2.06 3rubL1 GLN 149 HB3 0.19 -0.05 0.12 -0.04 2.02 2.24 3rubL1 GLN 149 HG2 0.02 0.27 -0.74 -0.04 2.40 1.92 3rubL1 GLN 149 HG3 -0.02 -0.06 -0.09 -0.04 2.39 2.18 3rubL1 GLN 149 HE21 0.06 0.03 -0.28 -0.04 6.97 6.74 3rubL1 GLN 149 HE22 0.01 0.37 -0.32 -0.04 7.69 7.71 3rubL1 GLY 150 H 0.14 0.02 0.03 -0.55 8.43 8.08 3rubL1 GLY 150 HA2 -0.02 0.25 0.31 -0.51 4.01 4.04 3rubL1 GLY 150 HA3 -0.02 0.13 0.51 -0.51 4.01 4.12 3rubL1 PRO 151 HA -0.07 -0.15 0.31 -0.51 4.44 4.02 3rubL1 PRO 151 HB2 -0.07 -0.05 -0.23 -0.04 2.28 1.89 3rubL1 PRO 151 HB3 -0.07 0.01 -0.03 -0.04 2.02 1.89 3rubL1 PRO 151 HG2 -0.13 0.14 -0.25 -0.04 2.03 1.75 3rubL1 PRO 151 HG3 -0.15 -0.01 0.06 -0.04 2.03 1.90 3rubL1 PRO 151 HD2 -0.09 0.14 0.20 -0.04 3.68 3.88 3rubL1 PRO 151 HD3 -0.14 0.37 0.28 -0.04 3.65 4.11 3rubL1 PRO 152 HA -0.20 0.14 0.38 -0.51 4.44 4.24 3rubL1 PRO 152 HB2 0.01 -0.05 0.02 -0.04 2.28 2.21 3rubL1 PRO 152 HB3 -0.11 0.04 -0.08 -0.04 2.02 1.83 3rubL1 PRO 152 HG2 -0.01 -0.10 0.03 -0.04 2.03 1.91 3rubL1 PRO 152 HG3 -0.02 0.19 0.13 -0.04 2.03 2.28 3rubL1 PRO 152 HD2 -0.04 -0.14 -0.02 -0.04 3.68 3.43 3rubL1 PRO 152 HD3 -0.05 0.12 -0.00 -0.04 3.65 3.67 3rubL1 HIS 153 H -0.04 -0.16 -0.31 -0.55 8.41 7.35 3rubL1 HIS 153 HA -0.01 0.32 0.99 -0.75 4.63 5.18 3rubL1 HIS 153 HB2 -0.02 -0.15 0.02 -0.04 3.26 3.07 3rubL1 HIS 153 HB3 -0.00 -0.05 -0.09 -0.04 3.20 3.01 3rubL1 HIS 153 HD2 -0.00 -0.04 -0.06 -0.04 6.97 6.82 3rubL1 HIS 153 HE1 -0.02 0.18 -0.42 -0.04 7.75 7.44 3rubL1 GLY 154 H 0.06 -0.06 0.10 -0.55 8.43 7.98 3rubL1 GLY 154 HA2 -0.01 0.32 0.50 -0.51 4.01 4.31 3rubL1 GLY 154 HA3 -0.00 0.14 0.70 -0.51 4.01 4.34 3rubL1 ILE 155 H -0.00 0.53 0.21 -0.55 8.25 8.44 3rubL1 ILE 155 HA 0.04 0.02 0.29 -0.75 4.18 3.78 3rubL1 ILE 155 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 3rubL1 ILE 155 HG12 -0.00 -0.05 -0.17 -0.04 1.49 1.23 3rubL1 ILE 155 HG13 -0.02 0.24 -0.25 -0.04 1.21 1.14 3rubL1 ILE 155 HG23 0.03 0.00 -0.20 -0.04 0.93 0.71 3rubL1 ILE 155 HD13 -0.01 0.06 -0.13 -0.04 0.88 0.77 3rubL1 GLN 156 H 0.03 0.14 -0.01 -0.55 8.47 8.09 3rubL1 GLN 156 HA 0.07 0.06 0.56 -0.75 4.36 4.29 3rubL1 GLN 156 HB2 0.04 0.04 0.09 -0.04 2.15 2.29 3rubL1 GLN 156 HB3 0.06 0.03 -0.05 -0.04 2.02 2.02 3rubL1 GLN 156 HG2 0.05 0.02 0.03 -0.04 2.40 2.47 3rubL1 GLN 156 HG3 0.06 -0.00 0.06 -0.04 2.39 2.47 3rubL1 GLN 156 HE21 0.03 0.04 0.05 -0.04 6.97 7.05 3rubL1 GLN 156 HE22 0.04 0.03 0.04 -0.04 7.69 7.76 3rubL1 VAL 157 H 0.06 0.20 -0.21 -0.55 8.24 7.74 3rubL1 VAL 157 HA 0.06 0.04 0.42 -0.75 4.13 3.89 3rubL1 VAL 157 HB 0.12 0.13 -0.05 -0.04 2.12 2.28 3rubL1 VAL 157 HG13 0.14 0.01 -0.08 -0.04 0.97 1.00 3rubL1 VAL 157 HG23 0.06 -0.00 0.04 -0.04 0.95 1.01 3rubL1 GLU 158 H 0.06 0.60 -0.25 -0.55 8.60 8.46 3rubL1 GLU 158 HA -0.01 0.04 0.41 -0.75 4.29 3.98 3rubL1 GLU 158 HB2 0.06 -0.08 0.00 -0.04 2.09 2.02 3rubL1 GLU 158 HB3 0.06 0.11 0.03 -0.04 1.99 2.15 3rubL1 GLU 158 HG2 0.11 0.05 -0.25 -0.04 2.34 2.22 3rubL1 GLU 158 HG3 0.11 -0.02 -0.07 -0.04 2.34 2.33 3rubL1 ARG 159 H 0.01 0.55 -0.10 -0.55 8.46 8.36 3rubL1 ARG 159 HA -0.14 0.02 0.42 -0.75 4.34 3.88 3rubL1 ARG 159 HB2 -0.01 0.07 0.19 -0.04 1.90 2.11 3rubL1 ARG 159 HB3 -0.41 0.06 0.06 -0.04 1.80 1.46 3rubL1 ARG 159 HG2 -0.08 -0.01 0.09 -0.04 1.67 1.63 3rubL1 ARG 159 HG3 -0.00 0.11 0.11 -0.04 1.67 1.85 3rubL1 ARG 159 HD2 0.08 -0.07 0.04 -0.04 3.22 3.22 3rubL1 ARG 159 HD3 -0.01 0.07 0.18 -0.04 3.22 3.43 3rubL1 ASP 160 H 0.01 0.39 -0.25 -0.55 8.40 8.00 3rubL1 ASP 160 HA 0.12 0.00 0.49 -0.75 4.63 4.49 3rubL1 ASP 160 HB2 0.06 0.12 0.13 -0.04 2.71 2.97 3rubL1 ASP 160 HB3 0.08 -0.03 -0.05 -0.04 2.70 2.67 3rubL1 LYS 161 H -0.01 0.59 -0.02 -0.55 8.42 8.43 3rubL1 LYS 161 HA -0.00 0.03 0.52 -0.75 4.32 4.11 3rubL1 LYS 161 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 3rubL1 LYS 161 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.75 3rubL1 LYS 161 HG2 -0.02 0.13 0.06 -0.04 1.46 1.58 3rubL1 LYS 161 HG3 -0.16 -0.06 -0.05 -0.04 1.46 1.15 3rubL1 LYS 161 HD2 -0.06 0.05 0.03 -0.04 1.69 1.66 3rubL1 LYS 161 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 3rubL1 LYS 161 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 3rubL1 LYS 161 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 3rubL1 LEU 162 H -0.05 0.50 -0.18 -0.55 8.37 8.10 3rubL1 LEU 162 HA -0.02 0.09 0.43 -0.75 4.35 4.10 3rubL1 LEU 162 HB2 -0.06 0.01 0.05 -0.04 1.64 1.61 3rubL1 LEU 162 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.52 3rubL1 LEU 162 HG 0.05 0.07 -0.01 -0.04 1.64 1.72 3rubL1 LEU 162 HD13 0.23 -0.04 -0.12 -0.04 0.93 0.95 3rubL1 LEU 162 HD23 0.07 0.00 -0.16 -0.04 0.89 0.76 3rubL1 ASN 163 H -0.12 0.25 -0.35 -0.55 8.53 7.76 3rubL1 ASN 163 HA -0.12 -0.01 0.31 -0.75 4.76 4.19 3rubL1 ASN 163 HB2 0.01 0.06 -0.19 -0.04 2.88 2.72 3rubL1 ASN 163 HB3 -0.01 0.10 0.26 -0.04 2.79 3.10 3rubL1 ASN 163 HD21 0.07 -0.08 0.06 -0.04 7.03 7.04 3rubL1 ASN 163 HD22 0.04 0.03 0.09 -0.04 7.74 7.86 3rubL1 LYS 164 H -0.53 0.43 0.09 -0.55 8.42 7.86 3rubL1 LYS 164 HA -0.15 0.13 0.84 -0.75 4.32 4.40 3rubL1 LYS 164 HB2 -0.18 -0.08 0.03 -0.04 1.87 1.60 3rubL1 LYS 164 HB3 -0.13 -0.01 -0.06 -0.04 1.79 1.55 3rubL1 LYS 164 HG2 -0.11 0.01 -0.07 -0.04 1.46 1.26 3rubL1 LYS 164 HG3 -0.12 0.21 -0.58 -0.04 1.46 0.93 3rubL1 LYS 164 HD2 -0.14 -0.09 -0.10 -0.04 1.69 1.31 3rubL1 LYS 164 HD3 -0.19 -0.11 -0.05 -0.04 1.68 1.30 3rubL1 LYS 164 HE2 -0.11 0.09 0.02 -0.04 2.99 2.94 3rubL1 LYS 164 HE3 -0.27 -0.08 -0.01 -0.04 2.99 2.59 3rubL1 TYR 165 H 0.06 0.30 0.16 -0.55 8.29 8.25 3rubL1 TYR 165 HA 0.01 0.16 0.91 -0.75 4.56 4.88 3rubL1 TYR 165 HB2 0.01 0.02 -0.03 -0.04 3.06 3.02 3rubL1 TYR 165 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.87 3rubL1 TYR 165 HD2 0.01 0.01 -0.12 -0.04 7.15 7.00 3rubL1 TYR 165 HE2 0.01 0.01 -0.13 -0.04 6.85 6.71 3rubL1 GLY 166 H 0.12 0.10 0.11 -0.55 8.43 8.22 3rubL1 GLY 166 HA2 0.07 -0.03 0.32 -0.51 4.01 3.86 3rubL1 GLY 166 HA3 0.08 0.15 0.57 -0.51 4.01 4.30 3rubL1 ARG 167 H 0.04 0.27 -0.08 -0.55 8.46 8.14 3rubL1 ARG 167 HA 0.03 0.00 0.46 -0.75 4.34 4.08 3rubL1 ARG 167 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 3rubL1 ARG 167 HB3 0.03 0.08 -0.48 -0.04 1.80 1.38 3rubL1 ARG 167 HG2 -0.00 -0.12 -0.25 -0.04 1.67 1.26 3rubL1 ARG 167 HG3 -0.01 0.56 -0.39 -0.04 1.67 1.79 3rubL1 ARG 167 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 3rubL1 ARG 167 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.06 3rubL1 PRO 168 HA -0.01 0.39 0.69 -0.51 4.44 5.00 3rubL1 PRO 168 HB2 0.00 -0.08 -0.12 -0.04 2.28 2.04 3rubL1 PRO 168 HB3 -0.03 0.02 -0.06 -0.04 2.02 1.91 3rubL1 PRO 168 HG2 0.04 -0.09 -0.07 -0.04 2.03 1.87 3rubL1 PRO 168 HG3 0.04 0.27 -0.11 -0.04 2.03 2.18 3rubL1 PRO 168 HD2 0.03 0.09 0.13 -0.04 3.68 3.88 3rubL1 PRO 168 HD3 0.03 0.06 0.10 -0.04 3.65 3.81 3rubL1 LEU 169 H -0.04 0.62 0.46 -0.55 8.37 8.87 3rubL1 LEU 169 HA -0.06 0.16 0.68 -0.75 4.35 4.37 3rubL1 LEU 169 HB2 0.06 -0.09 0.07 -0.04 1.64 1.65 3rubL1 LEU 169 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.55 3rubL1 LEU 169 HG -0.01 0.09 0.05 -0.04 1.64 1.73 3rubL1 LEU 169 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.94 3rubL1 LEU 169 HD23 -0.09 0.04 -0.09 -0.04 0.89 0.71 3rubL1 LEU 170 H -0.08 0.22 0.22 -0.55 8.37 8.18 3rubL1 LEU 170 HA -0.01 0.28 1.04 -0.75 4.35 4.90 3rubL1 LEU 170 HB2 0.00 -0.06 0.21 -0.04 1.64 1.75 3rubL1 LEU 170 HB3 0.19 -0.01 -0.07 -0.04 1.64 1.72 3rubL1 LEU 170 HG 0.02 0.11 -0.11 -0.04 1.64 1.62 3rubL1 LEU 170 HD13 0.03 0.03 -0.15 -0.04 0.93 0.81 3rubL1 LEU 170 HD23 0.22 0.00 -0.20 -0.04 0.89 0.87 3rubL1 GLY 171 H -0.09 0.65 0.34 -0.55 8.43 8.79 3rubL1 GLY 171 HA2 0.05 0.30 0.90 -0.51 4.01 4.76 3rubL1 GLY 171 HA3 0.05 -0.05 0.12 -0.51 4.01 3.62 3rubL1 CYS 172 H -0.05 0.62 0.30 -0.55 8.50 8.81 3rubL1 CYS 172 HA 0.05 0.17 0.98 -0.75 4.58 5.02 3rubL1 CYS 172 HB2 0.03 0.05 -0.06 -0.04 2.97 2.95 3rubL1 CYS 172 HB3 -0.02 0.09 0.15 -0.04 2.97 3.14 3rubL1 THR 173 H 0.02 0.70 0.30 -0.55 8.28 8.75 3rubL1 THR 173 HA -0.01 0.15 0.84 -0.75 4.39 4.62 3rubL1 THR 173 HB 0.02 -0.16 -0.08 -0.04 4.32 4.06 3rubL1 THR 173 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 3rubL1 ILE 174 H -0.02 0.31 0.14 -0.55 8.25 8.13 3rubL1 ILE 174 HA -0.10 0.10 0.65 -0.75 4.18 4.08 3rubL1 ILE 174 HB -0.29 -0.01 0.13 -0.04 1.89 1.68 3rubL1 ILE 174 HG12 -0.09 -0.03 0.01 -0.04 1.49 1.34 3rubL1 ILE 174 HG13 -0.33 -0.00 -0.06 -0.04 1.21 0.77 3rubL1 ILE 174 HG23 -0.56 0.01 -0.13 -0.04 0.93 0.21 3rubL1 ILE 174 HD13 -0.13 0.00 -0.21 -0.04 0.88 0.51 3rubL1 LYS 175 H -0.05 0.28 0.22 -0.55 8.42 8.32 3rubL1 LYS 175 HA 0.02 -0.00 0.42 -0.75 4.32 4.01 3rubL1 LYS 175 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 3rubL1 LYS 175 HB3 0.01 0.00 -0.01 -0.04 1.79 1.76 3rubL1 LYS 175 HG2 0.02 0.02 -0.18 -0.04 1.46 1.29 3rubL1 LYS 175 HG3 0.02 -0.01 -0.50 -0.04 1.46 0.93 3rubL1 LYS 175 HD2 0.03 -0.13 -0.11 -0.04 1.69 1.43 3rubL1 LYS 175 HD3 0.02 0.06 -0.07 -0.04 1.68 1.65 3rubL1 LYS 175 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 3rubL1 LYS 175 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 3rubL1 PRO 176 HA 0.01 0.02 0.36 -0.51 4.44 4.32 3rubL1 PRO 176 HB2 -0.02 0.08 -0.01 -0.04 2.28 2.30 3rubL1 PRO 176 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3rubL1 PRO 176 HG2 0.01 -0.00 -0.13 -0.04 2.03 1.86 3rubL1 PRO 176 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 3rubL1 PRO 176 HD2 0.00 0.14 0.37 -0.04 3.68 4.15 3rubL1 PRO 176 HD3 -0.00 0.10 0.13 -0.04 3.65 3.84 3rubL1 LYS 177 H 0.02 0.10 0.13 -0.55 8.42 8.12 3rubL1 LYS 177 HA 0.08 0.17 0.39 -0.75 4.32 4.20 3rubL1 LYS 177 HB2 0.02 0.02 -0.02 -0.04 1.87 1.85 3rubL1 LYS 177 HB3 0.04 -0.09 0.04 -0.04 1.79 1.74 3rubL1 LYS 177 HG2 0.03 0.00 0.03 -0.04 1.46 1.49 3rubL1 LYS 177 HG3 0.02 -0.02 0.09 -0.04 1.46 1.51 3rubL1 LYS 177 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 3rubL1 LYS 177 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 3rubL1 LYS 177 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 3rubL1 LYS 177 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 3rubL1 LEU 178 H -0.04 0.14 -0.02 -0.55 8.37 7.91 3rubL1 LEU 178 HA -0.05 0.14 0.53 -0.75 4.35 4.22 3rubL1 LEU 178 HB2 -0.14 0.02 -0.02 -0.04 1.64 1.46 3rubL1 LEU 178 HB3 -0.25 -0.03 0.08 -0.04 1.64 1.40 3rubL1 LEU 178 HG 0.04 -0.18 -0.72 -0.04 1.64 0.74 3rubL1 LEU 178 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 3rubL1 LEU 178 HD23 0.23 0.05 -0.09 -0.04 0.89 1.04 3rubL1 GLY 179 H -1.76 0.14 0.04 -0.55 8.43 6.30 3rubL1 GLY 179 HA2 -0.88 -0.00 0.25 -0.51 4.01 2.86 3rubL1 GLY 179 HA3 -0.35 0.13 0.40 -0.51 4.01 3.69 3rubL1 LEU 180 H 0.02 0.06 -0.34 -0.55 8.37 7.56 3rubL1 LEU 180 HA 0.07 0.05 0.64 -0.75 4.35 4.37 3rubL1 LEU 180 HB2 0.14 0.04 -0.20 -0.04 1.64 1.58 3rubL1 LEU 180 HB3 0.41 0.00 -0.11 -0.04 1.64 1.91 3rubL1 LEU 180 HG 0.12 -0.08 -0.12 -0.04 1.64 1.51 3rubL1 LEU 180 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 3rubL1 LEU 180 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 3rubL1 SER 181 H 0.09 0.09 0.16 -0.55 8.46 8.25 3rubL1 SER 181 HA 0.13 0.42 0.68 -0.75 4.49 4.96 3rubL1 SER 181 HB2 0.03 0.01 0.22 -0.04 3.95 4.17 3rubL1 SER 181 HB3 0.05 0.13 0.16 -0.04 3.93 4.23 3rubL1 ALA 182 H 0.05 0.23 0.22 -0.55 8.40 8.35 3rubL1 ALA 182 HA 0.10 0.11 0.41 -0.75 4.34 4.20 3rubL1 ALA 182 HB3 0.18 0.04 -0.09 -0.04 1.41 1.50 3rubL1 LYS 183 H -0.23 0.10 -0.06 -0.55 8.42 7.68 3rubL1 LYS 183 HA -0.86 0.14 0.48 -0.75 4.32 3.32 3rubL1 LYS 183 HB2 -0.80 0.03 0.09 -0.04 1.87 1.15 3rubL1 LYS 183 HB3 -0.29 -0.00 -0.00 -0.04 1.79 1.45 3rubL1 LYS 183 HG2 -0.27 -0.01 -0.11 -0.04 1.46 1.02 3rubL1 LYS 183 HG3 -0.77 0.03 0.06 -0.04 1.46 0.74 3rubL1 LYS 183 HD2 -0.23 0.02 -0.00 -0.04 1.69 1.43 3rubL1 LYS 183 HD3 -0.17 -0.01 -0.04 -0.04 1.68 1.41 3rubL1 LYS 183 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.84 3rubL1 LYS 183 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 3rubL1 ASN 184 H -0.05 0.02 -0.30 -0.55 8.53 7.65 3rubL1 ASN 184 HA -0.03 0.11 0.47 -0.75 4.76 4.56 3rubL1 ASN 184 HB2 0.04 -0.05 0.07 -0.04 2.88 2.91 3rubL1 ASN 184 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 3rubL1 ASN 184 HD21 0.00 0.06 0.04 -0.04 7.03 7.10 3rubL1 ASN 184 HD22 0.02 -0.05 0.08 -0.04 7.74 7.76 3rubL1 TYR 185 H 0.17 0.66 -0.21 -0.55 8.29 8.36 3rubL1 TYR 185 HA 0.03 0.03 0.38 -0.75 4.56 4.24 3rubL1 TYR 185 HB2 0.06 0.14 0.07 -0.04 3.06 3.29 3rubL1 TYR 185 HB3 0.03 0.04 0.00 -0.04 2.98 3.01 3rubL1 TYR 185 HD2 0.04 0.00 -0.15 -0.04 7.15 7.00 3rubL1 TYR 185 HE2 0.18 0.03 -0.10 -0.04 6.85 6.92 3rubL1 GLY 186 H 0.12 0.49 -0.16 -0.55 8.43 8.33 3rubL1 GLY 186 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 3rubL1 GLY 186 HA3 0.10 0.11 0.12 -0.51 4.01 3.83 3rubL1 ARG 187 H 0.01 0.33 -0.38 -0.55 8.46 7.88 3rubL1 ARG 187 HA 0.11 0.06 0.48 -0.75 4.34 4.23 3rubL1 ARG 187 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 3rubL1 ARG 187 HB3 0.01 0.12 0.19 -0.04 1.80 2.08 3rubL1 ARG 187 HG2 0.05 -0.03 -0.17 -0.04 1.67 1.49 3rubL1 ARG 187 HG3 0.07 0.01 0.03 -0.04 1.67 1.73 3rubL1 ARG 187 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.17 3rubL1 ARG 187 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3rubL1 ALA 188 H -0.01 0.53 -0.12 -0.55 8.40 8.25 3rubL1 ALA 188 HA -0.02 0.01 0.47 -0.75 4.34 4.04 3rubL1 ALA 188 HB3 -0.10 0.02 0.09 -0.04 1.41 1.37 3rubL1 VAL 189 H -0.02 0.37 -0.30 -0.55 8.24 7.75 3rubL1 VAL 189 HA -0.01 -0.01 0.43 -0.75 4.13 3.79 3rubL1 VAL 189 HB -0.00 0.03 0.16 -0.04 2.12 2.26 3rubL1 VAL 189 HG13 0.01 0.00 -0.20 -0.04 0.97 0.75 3rubL1 VAL 189 HG23 -0.09 0.04 -0.10 -0.04 0.95 0.76 3rubL1 TYR 190 H 0.16 0.65 -0.09 -0.55 8.29 8.46 3rubL1 TYR 190 HA -0.00 0.09 0.39 -0.75 4.56 4.28 3rubL1 TYR 190 HB2 0.01 -0.02 0.16 -0.04 3.06 3.16 3rubL1 TYR 190 HB3 0.00 0.06 0.20 -0.04 2.98 3.20 3rubL1 TYR 190 HD2 0.01 0.04 0.01 -0.04 7.15 7.17 3rubL1 TYR 190 HE2 0.01 0.02 -0.13 -0.04 6.85 6.72 3rubL1 GLU 191 H -0.02 0.49 -0.21 -0.55 8.60 8.31 3rubL1 GLU 191 HA -0.44 0.06 0.38 -0.75 4.29 3.54 3rubL1 GLU 191 HB2 -0.05 0.06 0.18 -0.04 2.09 2.23 3rubL1 GLU 191 HB3 -0.08 -0.20 0.04 -0.04 1.99 1.71 3rubL1 GLU 191 HG2 0.08 0.21 0.12 -0.04 2.34 2.71 3rubL1 GLU 191 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 3rubL1 CYS 192 H -0.08 0.48 -0.22 -0.55 8.50 8.13 3rubL1 CYS 192 HA -0.08 0.05 0.27 -0.75 4.58 4.07 3rubL1 CYS 192 HB2 -0.05 0.16 0.13 -0.04 2.97 3.17 3rubL1 CYS 192 HB3 -0.04 0.04 0.07 -0.04 2.97 3.00 3rubL1 LEU 193 H -0.07 0.55 -0.17 -0.55 8.37 8.14 3rubL1 LEU 193 HA -0.06 0.05 0.30 -0.75 4.35 3.88 3rubL1 LEU 193 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 3rubL1 LEU 193 HB3 -0.02 0.08 -0.06 -0.04 1.64 1.59 3rubL1 LEU 193 HG -0.00 0.08 -0.01 -0.04 1.64 1.67 3rubL1 LEU 193 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.74 3rubL1 LEU 193 HD23 -0.02 -0.00 -0.32 -0.04 0.89 0.51 3rubL1 ARG 194 H -0.23 0.56 -0.13 -0.55 8.46 8.10 3rubL1 ARG 194 HA -0.07 0.11 0.39 -0.75 4.34 4.02 3rubL1 ARG 194 HB2 -0.11 -0.02 0.12 -0.04 1.90 1.85 3rubL1 ARG 194 HB3 -0.43 0.05 0.13 -0.04 1.80 1.51 3rubL1 ARG 194 HG2 -0.31 0.20 0.00 -0.04 1.67 1.52 3rubL1 ARG 194 HG3 -0.16 -0.05 -0.31 -0.04 1.67 1.11 3rubL1 ARG 194 HD2 -0.27 -0.00 -0.04 -0.04 3.22 2.86 3rubL1 ARG 194 HD3 -1.11 -0.01 -0.11 -0.04 3.22 1.95 3rubL1 GLY 195 H -0.12 0.27 -0.63 -0.55 8.43 7.41 3rubL1 GLY 195 HA2 -0.06 0.03 0.61 -0.51 4.01 4.07 3rubL1 GLY 195 HA3 -0.09 0.02 0.35 -0.51 4.01 3.79 3rubL1 GLY 196 H -0.06 0.57 -0.12 -0.55 8.43 8.27 3rubL1 GLY 196 HA2 -0.04 0.05 0.19 -0.51 4.01 3.69 3rubL1 GLY 196 HA3 -0.04 0.12 0.81 -0.51 4.01 4.39 3rubL1 LEU 197 H -0.06 0.14 0.04 -0.55 8.37 7.94 3rubL1 LEU 197 HA -0.04 0.03 0.61 -0.75 4.35 4.20 3rubL1 LEU 197 HB2 -0.04 0.11 -0.05 -0.04 1.64 1.62 3rubL1 LEU 197 HB3 -0.03 0.04 -0.14 -0.04 1.64 1.47 3rubL1 LEU 197 HG 0.10 -0.09 -0.37 -0.04 1.64 1.24 3rubL1 LEU 197 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.67 3rubL1 LEU 197 HD23 0.04 -0.03 -0.18 -0.04 0.89 0.69 3rubL1 ASP 198 H -0.16 0.37 0.39 -0.55 8.40 8.46 3rubL1 ASP 198 HA -0.28 0.25 0.66 -0.75 4.63 4.50 3rubL1 ASP 198 HB2 -0.76 -0.13 0.14 -0.04 2.71 1.92 3rubL1 ASP 198 HB3 -0.87 0.05 0.06 -0.04 2.70 1.90 3rubL1 PHE 199 H -0.07 0.39 0.29 -0.55 8.34 8.40 3rubL1 PHE 199 HA -0.15 0.48 1.04 -0.75 4.62 5.24 3rubL1 PHE 199 HB2 -0.13 -0.15 -0.12 -0.04 3.15 2.71 3rubL1 PHE 199 HB3 -0.63 0.01 -0.09 -0.04 3.06 2.30 3rubL1 PHE 199 HD2 0.07 -0.04 -0.21 -0.04 7.28 7.06 3rubL1 PHE 199 HE2 0.06 0.03 -0.19 -0.04 7.38 7.25 3rubL1 PHE 199 HZ 0.13 0.06 -0.16 -0.04 7.32 7.31 3rubL1 THR 200 H -0.22 0.42 0.38 -0.55 8.28 8.31 3rubL1 THR 200 HA -0.15 0.15 0.84 -0.75 4.39 4.49 3rubL1 THR 200 HB 0.10 -0.06 0.06 -0.04 4.32 4.38 3rubL1 THR 200 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.15 3rubL1 LYS 201 H -0.18 0.33 0.24 -0.55 8.42 8.25 3rubL1 LYS 201 HA -0.62 0.08 1.00 -0.75 4.32 4.03 3rubL1 LYS 201 HB2 -0.25 0.01 -0.25 -0.04 1.87 1.33 3rubL1 LYS 201 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 3rubL1 LYS 201 HG2 0.11 0.50 -0.35 -0.04 1.46 1.68 3rubL1 LYS 201 HG3 0.35 -0.04 -0.11 -0.04 1.46 1.61 3rubL1 LYS 201 HD2 0.24 -0.04 -0.19 -0.04 1.69 1.66 3rubL1 LYS 201 HD3 0.11 -0.10 -0.21 -0.04 1.68 1.44 3rubL1 LYS 201 HE2 0.17 0.18 -0.07 -0.04 2.99 3.23 3rubL1 LYS 201 HE3 0.39 -0.04 -0.11 -0.04 2.99 3.19 3rubL1 ASP 202 H -0.11 0.42 0.19 -0.55 8.40 8.36 3rubL1 ASP 202 HA 0.48 0.02 0.52 -0.75 4.63 4.90 3rubL1 ASP 202 HB2 0.12 0.08 0.18 -0.04 2.71 3.05 3rubL1 ASP 202 HB3 0.15 0.19 0.02 -0.04 2.70 3.02 3rubL1 ASP 203 H 0.29 0.13 0.21 -0.55 8.40 8.49 3rubL1 ASP 203 HA 0.05 0.06 0.47 -0.75 4.63 4.45 3rubL1 ASP 203 HB2 0.16 0.21 0.22 -0.04 2.71 3.26 3rubL1 ASP 203 HB3 0.12 -0.04 0.16 -0.04 2.70 2.89 3rubL1 GLU 204 H -0.20 0.11 0.14 -0.55 8.60 8.10 3rubL1 GLU 204 HA -0.13 0.16 0.29 -0.75 4.29 3.85 3rubL1 GLU 204 HB2 -0.31 0.01 -0.01 -0.04 2.09 1.74 3rubL1 GLU 204 HB3 -1.03 -0.03 0.08 -0.04 1.99 0.97 3rubL1 GLU 204 HG2 -0.19 0.03 -0.09 -0.04 2.34 2.05 3rubL1 GLU 204 HG3 -0.35 -0.05 -0.03 -0.04 2.34 1.88 3rubL1 ASN 205 H -0.03 -0.03 -0.40 -0.55 8.53 7.52 3rubL1 ASN 205 HA -0.01 0.14 0.53 -0.75 4.76 4.67 3rubL1 ASN 205 HB2 0.05 0.05 -0.15 -0.04 2.88 2.79 3rubL1 ASN 205 HB3 0.05 0.01 -0.06 -0.04 2.79 2.75 3rubL1 ASN 205 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.93 3rubL1 ASN 205 HD22 0.02 0.01 -0.09 -0.04 7.74 7.64 3rubL1 VAL 206 H 0.06 0.22 -0.32 -0.55 8.24 7.65 3rubL1 VAL 206 HA 0.10 0.03 0.61 -0.75 4.13 4.11 3rubL1 VAL 206 HB 0.05 0.00 0.03 -0.04 2.12 2.16 3rubL1 VAL 206 HG13 0.16 -0.04 0.07 -0.04 0.97 1.12 3rubL1 VAL 206 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 3rubL1 ASN 207 H 0.01 0.06 -0.10 -0.55 8.53 7.95 3rubL1 ASN 207 HA 0.05 0.22 0.59 -0.75 4.76 4.86 3rubL1 ASN 207 HB2 -0.00 -0.08 0.13 -0.04 2.88 2.88 3rubL1 ASN 207 HB3 -0.02 0.05 0.13 -0.04 2.79 2.91 3rubL1 ASN 207 HD21 -0.02 -0.07 -0.19 -0.04 7.03 6.72 3rubL1 ASN 207 HD22 -0.02 -0.08 -0.12 -0.04 7.74 7.48 3rubL1 SER 208 H -0.01 0.30 0.16 -0.55 8.46 8.36 3rubL1 SER 208 HA 0.04 0.19 0.91 -0.75 4.49 4.87 3rubL1 SER 208 HB2 0.28 0.09 -0.05 -0.04 3.95 4.24 3rubL1 SER 208 HB3 0.10 0.04 0.14 -0.04 3.93 4.17 3rubL1 GLN 209 H -0.28 0.89 0.22 -0.55 8.47 8.75 3rubL1 GLN 209 HA -0.17 0.23 0.77 -0.75 4.36 4.43 3rubL1 GLN 209 HB2 -1.05 -0.00 -0.04 -0.04 2.15 1.02 3rubL1 GLN 209 HB3 -0.72 -0.06 0.03 -0.04 2.02 1.23 3rubL1 GLN 209 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 3rubL1 GLN 209 HG3 -0.10 0.17 0.04 -0.04 2.39 2.46 3rubL1 GLN 209 HE21 0.08 0.53 0.13 -0.04 6.97 7.67 3rubL1 GLN 209 HE22 0.08 -0.01 0.01 -0.04 7.69 7.72 3rubL1 PRO 210 HA -0.07 0.08 0.33 -0.51 4.44 4.28 3rubL1 PRO 210 HB2 0.08 0.01 0.07 -0.04 2.28 2.39 3rubL1 PRO 210 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3rubL1 PRO 210 HG2 0.03 0.08 0.09 -0.04 2.03 2.18 3rubL1 PRO 210 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 3rubL1 PRO 210 HD2 -0.06 0.10 0.20 -0.04 3.68 3.88 3rubL1 PRO 210 HD3 -0.07 0.18 0.22 -0.04 3.65 3.93 3rubL1 PHE 211 H -0.30 0.07 -0.25 -0.55 8.34 7.31 3rubL1 PHE 211 HA 0.01 0.13 0.42 -0.75 4.62 4.43 3rubL1 PHE 211 HB2 0.02 0.08 -0.14 -0.04 3.15 3.07 3rubL1 PHE 211 HB3 0.01 0.02 0.01 -0.04 3.06 3.06 3rubL1 PHE 211 HD2 0.01 0.19 -0.18 -0.04 7.28 7.27 3rubL1 PHE 211 HE2 0.01 0.09 -0.03 -0.04 7.38 7.41 3rubL1 PHE 211 HZ 0.02 0.09 -0.01 -0.04 7.32 7.38 3rubL1 MET 212 H -0.48 0.37 -0.48 -0.55 8.47 7.34 3rubL1 MET 212 HA -0.04 -0.07 0.51 -0.75 4.52 4.16 3rubL1 MET 212 HB2 0.15 0.31 -0.01 -0.04 2.15 2.56 3rubL1 MET 212 HB3 -0.11 -0.10 -0.05 -0.04 2.03 1.73 3rubL1 MET 212 HG2 -0.06 0.02 -0.23 -0.04 2.63 2.33 3rubL1 MET 212 HG3 0.01 -0.13 0.01 -0.04 2.56 2.41 3rubL1 MET 212 HE3 -0.23 -0.00 -0.10 -0.04 2.10 1.72 3rubL1 ARG 213 H -0.09 0.11 0.13 -0.55 8.46 8.06 3rubL1 ARG 213 HA -0.08 0.05 0.71 -0.75 4.34 4.27 3rubL1 ARG 213 HB2 -0.17 -0.06 0.13 -0.04 1.90 1.76 3rubL1 ARG 213 HB3 -0.19 -0.01 0.12 -0.04 1.80 1.68 3rubL1 ARG 213 HG2 -0.10 0.07 -0.05 -0.04 1.67 1.55 3rubL1 ARG 213 HG3 -0.10 0.05 0.01 -0.04 1.67 1.59 3rubL1 ARG 213 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.08 3rubL1 ARG 213 HD3 -0.09 -0.03 -0.15 -0.04 3.22 2.91 3rubL1 TRP 214 H 0.14 0.16 0.23 -0.55 7.97 7.95 3rubL1 TRP 214 HA -0.04 0.13 0.36 -0.75 4.62 4.31 3rubL1 TRP 214 HB2 -0.33 0.12 0.05 -0.04 3.23 3.02 3rubL1 TRP 214 HB3 -0.13 0.15 0.09 -0.04 3.23 3.29 3rubL1 TRP 214 HD1 -0.15 -0.04 0.09 -0.04 7.22 7.08 3rubL1 TRP 214 HE1 -0.16 0.01 0.01 -0.04 10.20 10.02 3rubL1 TRP 214 HE3 -1.73 -0.01 -0.27 -0.04 7.59 5.54 3rubL1 TRP 214 HZ2 -0.20 0.01 -0.06 -0.04 7.44 7.14 3rubL1 TRP 214 HZ3 -0.27 0.08 0.01 -0.04 7.13 6.91 3rubL1 TRP 214 HH2 -0.22 0.10 -0.03 -0.04 7.19 7.00 3rubL1 ARG 215 H -1.58 0.07 -0.08 -0.55 8.46 6.32 3rubL1 ARG 215 HA -1.04 0.15 0.41 -0.75 4.34 3.11 3rubL1 ARG 215 HB2 -2.14 0.00 0.10 -0.04 1.90 -0.17 3rubL1 ARG 215 HB3 -0.87 -0.01 0.03 -0.04 1.80 0.90 3rubL1 ARG 215 HG2 -0.93 0.00 -0.01 -0.04 1.67 0.69 3rubL1 ARG 215 HG3 -1.65 0.06 0.04 -0.04 1.67 0.07 3rubL1 ARG 215 HD2 -0.81 -0.01 -0.00 -0.04 3.22 2.36 3rubL1 ARG 215 HD3 -0.63 -0.02 -0.03 -0.04 3.22 2.50 3rubL1 ASP 216 H -0.33 0.05 -0.23 -0.55 8.40 7.35 3rubL1 ASP 216 HA -0.08 0.09 0.43 -0.75 4.63 4.32 3rubL1 ASP 216 HB2 -0.02 0.07 0.13 -0.04 2.71 2.85 3rubL1 ASP 216 HB3 0.16 -0.05 0.02 -0.04 2.70 2.80 3rubL1 ARG 217 H 0.06 0.44 -0.12 -0.55 8.46 8.28 3rubL1 ARG 217 HA 0.20 -0.04 0.47 -0.75 4.34 4.21 3rubL1 ARG 217 HB2 0.07 -0.02 0.03 -0.04 1.90 1.94 3rubL1 ARG 217 HB3 0.35 0.18 0.08 -0.04 1.80 2.37 3rubL1 ARG 217 HG2 0.12 0.01 -0.23 -0.04 1.67 1.53 3rubL1 ARG 217 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.56 3rubL1 ARG 217 HD2 -0.34 -0.04 -0.06 -0.04 3.22 2.74 3rubL1 ARG 217 HD3 -0.31 -0.02 -0.07 -0.04 3.22 2.77 3rubL1 PHE 218 H 0.52 0.65 -0.09 -0.55 8.34 8.87 3rubL1 PHE 218 HA 0.13 0.00 0.38 -0.75 4.62 4.38 3rubL1 PHE 218 HB2 0.41 0.07 0.16 -0.04 3.15 3.75 3rubL1 PHE 218 HB3 0.22 0.04 -0.05 -0.04 3.06 3.24 3rubL1 PHE 218 HD2 0.34 -0.04 -0.03 -0.04 7.28 7.51 3rubL1 PHE 218 HE2 0.20 0.12 -0.09 -0.04 7.38 7.57 3rubL1 PHE 218 HZ 0.07 0.08 -0.40 -0.04 7.32 7.03 3rubL1 LEU 219 H 0.26 0.53 -0.08 -0.55 8.37 8.53 3rubL1 LEU 219 HA 0.07 0.09 0.49 -0.75 4.35 4.24 3rubL1 LEU 219 HB2 0.10 0.09 0.15 -0.04 1.64 1.95 3rubL1 LEU 219 HB3 -0.19 0.03 0.17 -0.04 1.64 1.60 3rubL1 LEU 219 HG -0.06 0.03 0.01 -0.04 1.64 1.59 3rubL1 LEU 219 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 3rubL1 LEU 219 HD23 -0.59 -0.02 -0.16 -0.04 0.89 0.08 3rubL1 PHE 220 H 0.10 0.53 -0.07 -0.55 8.34 8.35 3rubL1 PHE 220 HA 0.03 0.04 0.56 -0.75 4.62 4.49 3rubL1 PHE 220 HB2 0.05 0.09 0.07 -0.04 3.15 3.31 3rubL1 PHE 220 HB3 0.04 -0.05 0.02 -0.04 3.06 3.02 3rubL1 PHE 220 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 3rubL1 PHE 220 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 3rubL1 PHE 220 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 3rubL1 CYS 221 H 0.13 0.77 -0.05 -0.55 8.50 8.80 3rubL1 CYS 221 HA -0.03 -0.07 0.41 -0.75 4.58 4.13 3rubL1 CYS 221 HB2 -0.10 0.14 0.10 -0.04 2.97 3.06 3rubL1 CYS 221 HB3 -0.38 -0.04 -0.06 -0.04 2.97 2.45 3rubL1 ALA 222 H -0.01 0.64 -0.22 -0.55 8.40 8.27 3rubL1 ALA 222 HA -0.27 0.01 0.45 -0.75 4.34 3.77 3rubL1 ALA 222 HB3 -0.04 0.05 0.14 -0.04 1.41 1.52 3rubL1 GLU 223 H 0.03 0.54 -0.08 -0.55 8.60 8.55 3rubL1 GLU 223 HA 0.13 0.04 0.34 -0.75 4.29 4.04 3rubL1 GLU 223 HB2 0.05 0.02 0.15 -0.04 2.09 2.26 3rubL1 GLU 223 HB3 0.12 0.03 0.16 -0.04 1.99 2.26 3rubL1 GLU 223 HG2 0.03 -0.01 -0.21 -0.04 2.34 2.12 3rubL1 GLU 223 HG3 0.05 0.01 0.05 -0.04 2.34 2.40 3rubL1 ALA 224 H 0.06 0.57 -0.12 -0.55 8.40 8.36 3rubL1 ALA 224 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 3rubL1 ALA 224 HB3 0.09 -0.04 0.12 -0.04 1.41 1.53 3rubL1 LEU 225 H -0.07 0.85 0.00 -0.55 8.37 8.61 3rubL1 LEU 225 HA 0.03 -0.00 0.41 -0.75 4.35 4.03 3rubL1 LEU 225 HB2 -0.04 -0.03 -0.10 -0.04 1.64 1.44 3rubL1 LEU 225 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 3rubL1 LEU 225 HG -0.47 0.13 0.13 -0.04 1.64 1.39 3rubL1 LEU 225 HD13 -0.32 0.03 -0.21 -0.04 0.93 0.38 3rubL1 LEU 225 HD23 -0.10 -0.05 -0.10 -0.04 0.89 0.59 3rubL1 TYR 226 H -0.10 0.66 -0.13 -0.55 8.29 8.17 3rubL1 TYR 226 HA 0.03 0.05 0.41 -0.75 4.56 4.29 3rubL1 TYR 226 HB2 0.01 0.10 0.14 -0.04 3.06 3.28 3rubL1 TYR 226 HB3 0.01 -0.05 0.02 -0.04 2.98 2.91 3rubL1 TYR 226 HD2 0.00 -0.05 -0.05 -0.04 7.15 7.01 3rubL1 TYR 226 HE2 -0.01 0.04 0.00 -0.04 6.85 6.85 3rubL1 LYS 227 H 0.12 0.48 -0.14 -0.55 8.42 8.33 3rubL1 LYS 227 HA 0.07 -0.00 0.50 -0.75 4.32 4.13 3rubL1 LYS 227 HB2 -0.05 0.03 0.13 -0.04 1.87 1.94 3rubL1 LYS 227 HB3 -0.08 0.10 0.17 -0.04 1.79 1.94 3rubL1 LYS 227 HG2 0.01 0.01 -0.17 -0.04 1.46 1.27 3rubL1 LYS 227 HG3 -0.08 -0.03 0.04 -0.04 1.46 1.35 3rubL1 LYS 227 HD2 -0.40 -0.03 -0.02 -0.04 1.69 1.20 3rubL1 LYS 227 HD3 -1.51 -0.01 -0.04 -0.04 1.68 0.08 3rubL1 LYS 227 HE2 -0.53 -0.06 -0.03 -0.04 2.99 2.33 3rubL1 LYS 227 HE3 -0.24 0.02 -0.05 -0.04 2.99 2.69 3rubL1 ALA 228 H 0.21 0.50 -0.13 -0.55 8.40 8.43 3rubL1 ALA 228 HA 0.24 0.00 0.43 -0.75 4.34 4.25 3rubL1 ALA 228 HB3 0.09 0.02 0.02 -0.04 1.41 1.49 3rubL1 GLN 229 H 0.10 0.61 -0.08 -0.55 8.47 8.56 3rubL1 GLN 229 HA 0.05 0.19 0.50 -0.75 4.36 4.34 3rubL1 GLN 229 HB2 0.09 -0.02 0.17 -0.04 2.15 2.35 3rubL1 GLN 229 HB3 0.15 0.02 0.17 -0.04 2.02 2.32 3rubL1 GLN 229 HG2 0.06 -0.04 -0.26 -0.04 2.40 2.12 3rubL1 GLN 229 HG3 0.05 0.26 -0.14 -0.04 2.39 2.51 3rubL1 GLN 229 HE21 0.13 0.02 -0.00 -0.04 6.97 7.07 3rubL1 GLN 229 HE22 0.08 -0.02 -0.08 -0.04 7.69 7.63 3rubL1 ALA 230 H 0.10 0.64 -0.12 -0.55 8.40 8.48 3rubL1 ALA 230 HA 0.04 0.01 0.44 -0.75 4.34 4.08 3rubL1 ALA 230 HB3 0.05 -0.00 0.12 -0.04 1.41 1.53 3rubL1 GLU 231 H 0.09 0.34 -0.31 -0.55 8.60 8.16 3rubL1 GLU 231 HA 0.05 -0.01 0.50 -0.75 4.29 4.07 3rubL1 GLU 231 HB2 0.13 -0.00 0.13 -0.04 2.09 2.31 3rubL1 GLU 231 HB3 0.10 0.10 0.21 -0.04 1.99 2.36 3rubL1 GLU 231 HG2 0.05 0.05 -0.16 -0.04 2.34 2.23 3rubL1 GLU 231 HG3 0.07 -0.07 0.04 -0.04 2.34 2.34 3rubL1 THR 232 H 0.04 0.45 -0.00 -0.55 8.28 8.22 3rubL1 THR 232 HA 0.02 0.08 0.65 -0.75 4.39 4.38 3rubL1 THR 232 HB -0.00 -0.04 0.08 -0.04 4.32 4.31 3rubL1 THR 232 HG23 -0.00 0.06 0.09 -0.04 1.22 1.32 3rubL1 GLY 233 H 0.03 0.60 -0.02 -0.55 8.43 8.50 3rubL1 GLY 233 HA2 0.02 -0.00 0.30 -0.51 4.01 3.81 3rubL1 GLY 233 HA3 0.01 0.07 0.71 -0.51 4.01 4.29 3rubL1 GLU 234 H 0.01 0.06 -0.09 -0.55 8.60 8.03 3rubL1 GLU 234 HA -0.01 0.17 0.86 -0.75 4.29 4.56 3rubL1 GLU 234 HB2 -0.02 -0.05 -0.05 -0.04 2.09 1.92 3rubL1 GLU 234 HB3 -0.04 0.10 -0.07 -0.04 1.99 1.94 3rubL1 GLU 234 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.24 3rubL1 GLU 234 HG3 -0.01 0.02 -0.28 -0.04 2.34 2.03 3rubL1 ILE 235 H -0.02 0.20 0.17 -0.55 8.25 8.04 3rubL1 ILE 235 HA 0.02 -0.02 0.50 -0.75 4.18 3.92 3rubL1 ILE 235 HB -0.03 0.13 0.19 -0.04 1.89 2.14 3rubL1 ILE 235 HG12 0.02 -0.06 0.02 -0.04 1.49 1.44 3rubL1 ILE 235 HG13 0.00 -0.03 0.10 -0.04 1.21 1.24 3rubL1 ILE 235 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.86 3rubL1 ILE 235 HD13 0.01 0.05 0.01 -0.04 0.88 0.90 3rubL1 LYS 236 H 0.02 0.12 0.27 -0.55 8.42 8.28 3rubL1 LYS 236 HA -0.08 0.33 0.95 -0.75 4.32 4.76 3rubL1 LYS 236 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 3rubL1 LYS 236 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.72 3rubL1 LYS 236 HG2 0.01 0.13 -0.08 -0.04 1.46 1.47 3rubL1 LYS 236 HG3 0.02 -0.14 -0.17 -0.04 1.46 1.13 3rubL1 LYS 236 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 3rubL1 LYS 236 HD3 -0.07 0.18 -0.31 -0.04 1.68 1.44 3rubL1 LYS 236 HE2 -0.02 -0.00 -0.18 -0.04 2.99 2.74 3rubL1 LYS 236 HE3 -0.02 -0.13 -0.28 -0.04 2.99 2.52 3rubL1 GLY 237 H 0.09 0.59 0.38 -0.55 8.43 8.95 3rubL1 GLY 237 HA2 0.09 0.10 0.71 -0.51 4.01 4.39 3rubL1 GLY 237 HA3 0.32 0.01 0.28 -0.51 4.01 4.11 3rubL1 HIS 238 H 0.07 0.32 0.16 -0.55 8.41 8.42 3rubL1 HIS 238 HA -0.15 0.07 0.80 -0.75 4.63 4.59 3rubL1 HIS 238 HB2 -0.05 0.06 -0.06 -0.04 3.26 3.17 3rubL1 HIS 238 HB3 -0.07 0.03 0.01 -0.04 3.20 3.12 3rubL1 HIS 238 HD2 -0.08 -0.03 -0.56 -0.04 6.97 6.25 3rubL1 HIS 238 HE1 0.15 0.00 -0.38 -0.04 7.75 7.48 3rubL1 TYR 239 H -0.87 0.60 0.19 -0.55 8.29 7.65 3rubL1 TYR 239 HA -0.22 0.17 0.28 -0.75 4.56 4.04 3rubL1 TYR 239 HB2 -0.29 -0.18 0.12 -0.04 3.06 2.67 3rubL1 TYR 239 HB3 -0.22 0.05 -0.20 -0.04 2.98 2.57 3rubL1 TYR 239 HD2 -0.50 -0.02 -0.16 -0.04 7.15 6.43 3rubL1 TYR 239 HE2 -0.93 0.00 -0.23 -0.04 6.85 5.65 3rubL1 LEU 240 H -0.04 0.54 0.21 -0.55 8.37 8.53 3rubL1 LEU 240 HA -0.00 -0.03 0.45 -0.75 4.35 4.01 3rubL1 LEU 240 HB2 -0.39 0.07 0.25 -0.04 1.64 1.53 3rubL1 LEU 240 HB3 -1.47 -0.01 -0.02 -0.04 1.64 0.11 3rubL1 LEU 240 HG -0.04 0.17 -0.00 -0.04 1.64 1.72 3rubL1 LEU 240 HD13 -0.39 0.02 0.05 -0.04 0.93 0.57 3rubL1 LEU 240 HD23 -0.36 -0.03 -0.08 -0.04 0.89 0.37 3rubL1 ASN 241 H 0.14 0.15 0.18 -0.55 8.53 8.46 3rubL1 ASN 241 HA 0.11 0.01 0.62 -0.75 4.76 4.76 3rubL1 ASN 241 HB2 0.11 -0.01 0.03 -0.04 2.88 2.97 3rubL1 ASN 241 HB3 0.14 0.21 0.17 -0.04 2.79 3.26 3rubL1 ASN 241 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 3rubL1 ASN 241 HD22 0.05 0.27 -0.06 -0.04 7.74 7.96 3rubL1 ALA 242 H 0.12 0.57 0.42 -0.55 8.40 8.96 3rubL1 ALA 242 HA 0.03 0.11 0.61 -0.75 4.34 4.34 3rubL1 ALA 242 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3rubL1 THR 243 H 0.10 0.00 -0.04 -0.55 8.28 7.79 3rubL1 THR 243 HA 0.22 0.00 0.40 -0.75 4.39 4.26 3rubL1 THR 243 HB 0.01 0.11 -0.02 -0.04 4.32 4.38 3rubL1 THR 243 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 3rubL1 ALA 244 H 0.02 0.22 0.24 -0.55 8.40 8.34 3rubL1 ALA 244 HA -0.06 0.14 0.73 -0.75 4.34 4.39 3rubL1 ALA 244 HB3 -0.15 0.03 -0.12 -0.04 1.41 1.12 3rubL1 GLY 245 H -0.06 0.13 0.16 -0.55 8.43 8.11 3rubL1 GLY 245 HA2 -0.03 0.13 0.43 -0.51 4.01 4.03 3rubL1 GLY 245 HA3 -0.03 0.02 0.33 -0.51 4.01 3.81 3rubL1 THR 246 H -0.06 0.08 -0.07 -0.55 8.28 7.68 3rubL1 THR 246 HA -0.03 0.30 0.83 -0.75 4.39 4.74 3rubL1 THR 246 HB -0.04 0.00 0.14 -0.04 4.32 4.39 3rubL1 THR 246 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.08 3rubL1 CYS 247 H -0.04 0.25 0.16 -0.55 8.50 8.32 3rubL1 CYS 247 HA -0.07 0.14 0.44 -0.75 4.58 4.33 3rubL1 CYS 247 HB2 -0.04 -0.02 0.08 -0.04 2.97 2.95 3rubL1 CYS 247 HB3 -0.05 0.09 -0.01 -0.04 2.97 2.96 3rubL1 GLU 248 H -0.05 0.09 -0.10 -0.55 8.60 7.99 3rubL1 GLU 248 HA -0.07 0.16 0.42 -0.75 4.29 4.05 3rubL1 GLU 248 HB2 -0.05 -0.05 0.05 -0.04 2.09 2.00 3rubL1 GLU 248 HB3 -0.04 0.08 0.01 -0.04 1.99 1.99 3rubL1 GLU 248 HG2 -0.03 0.07 0.02 -0.04 2.34 2.37 3rubL1 GLU 248 HG3 -0.03 0.07 0.02 -0.04 2.34 2.36 3rubL1 GLU 249 H -0.09 0.02 -0.25 -0.55 8.60 7.74 3rubL1 GLU 249 HA -0.16 0.08 0.45 -0.75 4.29 3.91 3rubL1 GLU 249 HB2 -0.09 -0.06 0.11 -0.04 2.09 2.01 3rubL1 GLU 249 HB3 -0.14 0.01 0.03 -0.04 1.99 1.85 3rubL1 GLU 249 HG2 -0.09 -0.01 0.04 -0.04 2.34 2.24 3rubL1 GLU 249 HG3 -0.22 0.03 -0.03 -0.04 2.34 2.08 3rubL1 MET 250 H -0.14 0.40 -0.19 -0.55 8.47 7.99 3rubL1 MET 250 HA -0.23 0.25 0.53 -0.75 4.52 4.32 3rubL1 MET 250 HB2 -0.11 -0.07 0.11 -0.04 2.15 2.03 3rubL1 MET 250 HB3 -0.14 0.03 0.16 -0.04 2.03 2.04 3rubL1 MET 250 HG2 -0.20 -0.00 -0.32 -0.04 2.63 2.06 3rubL1 MET 250 HG3 -0.16 0.09 -0.05 -0.04 2.56 2.39 3rubL1 MET 250 HE3 -0.15 0.02 0.01 -0.04 2.10 1.94 3rubL1 ILE 251 H -0.17 0.59 -0.10 -0.55 8.25 8.03 3rubL1 ILE 251 HA -0.34 0.05 0.53 -0.75 4.18 3.67 3rubL1 ILE 251 HB -0.14 0.05 0.17 -0.04 1.89 1.93 3rubL1 ILE 251 HG12 -0.13 0.06 0.05 -0.04 1.49 1.43 3rubL1 ILE 251 HG13 -0.08 -0.01 -0.01 -0.04 1.21 1.06 3rubL1 ILE 251 HG23 -0.25 0.00 -0.07 -0.04 0.93 0.57 3rubL1 ILE 251 HD13 -0.20 0.01 -0.08 -0.04 0.88 0.57 3rubL1 LYS 252 H -0.19 0.52 -0.14 -0.55 8.42 8.06 3rubL1 LYS 252 HA -0.08 0.02 0.40 -0.75 4.32 3.90 3rubL1 LYS 252 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 3rubL1 LYS 252 HB3 -0.18 0.06 0.20 -0.04 1.79 1.83 3rubL1 LYS 252 HG2 -0.10 -0.01 -0.10 -0.04 1.46 1.20 3rubL1 LYS 252 HG3 0.07 -0.02 -0.02 -0.04 1.46 1.45 3rubL1 LYS 252 HD2 0.10 -0.01 -0.01 -0.04 1.69 1.73 3rubL1 LYS 252 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3rubL1 LYS 252 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3rubL1 LYS 252 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3rubL1 ARG 253 H -0.45 0.41 -0.30 -0.55 8.46 7.57 3rubL1 ARG 253 HA -0.86 -0.00 0.58 -0.75 4.34 3.30 3rubL1 ARG 253 HB2 -0.40 0.15 0.18 -0.04 1.90 1.79 3rubL1 ARG 253 HB3 -0.55 -0.02 -0.00 -0.04 1.80 1.18 3rubL1 ARG 253 HG2 -3.57 -0.13 -0.02 -0.04 1.67 -2.09 3rubL1 ARG 253 HG3 -1.14 0.25 0.10 -0.04 1.67 0.84 3rubL1 ARG 253 HD2 -0.54 0.14 -0.06 -0.04 3.22 2.72 3rubL1 ARG 253 HD3 -0.98 -0.01 -0.02 -0.04 3.22 2.16 3rubL1 ALA 254 H -0.19 0.47 -0.01 -0.55 8.40 8.13 3rubL1 ALA 254 HA 0.12 0.02 0.44 -0.75 4.34 4.17 3rubL1 ALA 254 HB3 -0.22 0.04 0.10 -0.04 1.41 1.29 3rubL1 VAL 255 H -0.14 0.61 -0.22 -0.55 8.24 7.94 3rubL1 VAL 255 HA 0.18 0.05 0.36 -0.75 4.13 3.97 3rubL1 VAL 255 HB 0.04 0.13 0.13 -0.04 2.12 2.38 3rubL1 VAL 255 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.97 3rubL1 VAL 255 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.88 3rubL1 PHE 256 H 0.34 0.37 -0.23 -0.55 8.34 8.27 3rubL1 PHE 256 HA 0.17 0.02 0.57 -0.75 4.62 4.63 3rubL1 PHE 256 HB2 0.32 -0.00 0.10 -0.04 3.15 3.53 3rubL1 PHE 256 HB3 0.50 0.09 0.13 -0.04 3.06 3.74 3rubL1 PHE 256 HD2 0.21 0.01 -0.00 -0.04 7.28 7.46 3rubL1 PHE 256 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 3rubL1 PHE 256 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.22 3rubL1 ALA 257 H 0.39 0.43 -0.13 -0.55 8.40 8.54 3rubL1 ALA 257 HA 0.03 -0.04 0.46 -0.75 4.34 4.03 3rubL1 ALA 257 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 3rubL1 ARG 258 H 0.17 0.57 -0.19 -0.55 8.46 8.46 3rubL1 ARG 258 HA 0.08 0.10 0.41 -0.75 4.34 4.18 3rubL1 ARG 258 HB2 0.24 0.01 0.07 -0.04 1.90 2.18 3rubL1 ARG 258 HB3 0.19 0.09 0.20 -0.04 1.80 2.24 3rubL1 ARG 258 HG2 0.09 0.07 0.02 -0.04 1.67 1.80 3rubL1 ARG 258 HG3 0.19 -0.10 -0.00 -0.04 1.67 1.72 3rubL1 ARG 258 HD2 0.08 -0.06 -0.15 -0.04 3.22 3.04 3rubL1 ARG 258 HD3 0.05 0.05 -0.01 -0.04 3.22 3.28 3rubL1 GLU 259 H 0.10 0.51 -0.06 -0.55 8.60 8.61 3rubL1 GLU 259 HA 0.06 0.01 0.38 -0.75 4.29 3.98 3rubL1 GLU 259 HB2 0.15 -0.04 0.12 -0.04 2.09 2.28 3rubL1 GLU 259 HB3 0.09 0.04 0.18 -0.04 1.99 2.27 3rubL1 GLU 259 HG2 0.05 0.02 -0.24 -0.04 2.34 2.13 3rubL1 GLU 259 HG3 0.08 -0.01 0.05 -0.04 2.34 2.42 3rubL1 LEU 260 H -0.16 0.49 -0.27 -0.55 8.37 7.88 3rubL1 LEU 260 HA -0.05 -0.00 0.55 -0.75 4.35 4.10 3rubL1 LEU 260 HB2 -0.19 0.12 0.19 -0.04 1.64 1.72 3rubL1 LEU 260 HB3 -0.07 -0.09 0.10 -0.04 1.64 1.54 3rubL1 LEU 260 HG -1.16 0.10 0.01 -0.04 1.64 0.55 3rubL1 LEU 260 HD13 -0.27 -0.05 -0.13 -0.04 0.93 0.43 3rubL1 LEU 260 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.68 3rubL1 GLY 261 H 0.02 0.42 -0.40 -0.55 8.43 7.93 3rubL1 GLY 261 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 3rubL1 GLY 261 HA3 0.09 0.00 0.48 -0.51 4.01 4.07 3rubL1 VAL 262 H 0.03 0.17 -0.10 -0.55 8.24 7.79 3rubL1 VAL 262 HA 0.02 0.13 0.44 -0.75 4.13 3.97 3rubL1 VAL 262 HB -0.08 -0.06 0.11 -0.04 2.12 2.05 3rubL1 VAL 262 HG13 -0.19 -0.00 -0.05 -0.04 0.97 0.68 3rubL1 VAL 262 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 3rubL1 PRO 263 HA 0.01 0.29 0.52 -0.51 4.44 4.75 3rubL1 PRO 263 HB2 0.05 -0.06 -0.01 -0.04 2.28 2.21 3rubL1 PRO 263 HB3 0.04 0.12 0.09 -0.04 2.02 2.22 3rubL1 PRO 263 HG2 0.09 -0.18 0.17 -0.04 2.03 2.07 3rubL1 PRO 263 HG3 0.08 0.29 0.15 -0.04 2.03 2.51 3rubL1 PRO 263 HD2 -0.02 -0.05 0.30 -0.04 3.68 3.87 3rubL1 PRO 263 HD3 0.03 0.24 0.29 -0.04 3.65 4.16 3rubL1 ILE 264 H -0.00 0.17 0.05 -0.55 8.25 7.92 3rubL1 ILE 264 HA -0.04 0.33 0.93 -0.75 4.18 4.64 3rubL1 ILE 264 HB -0.06 0.08 -0.40 -0.04 1.89 1.46 3rubL1 ILE 264 HG12 -0.12 -0.11 -0.24 -0.04 1.49 0.97 3rubL1 ILE 264 HG13 -0.19 0.18 -0.12 -0.04 1.21 1.04 3rubL1 ILE 264 HG23 0.05 0.01 -0.17 -0.04 0.93 0.77 3rubL1 ILE 264 HD13 -0.62 -0.03 -0.23 -0.04 0.88 -0.04 3rubL1 VAL 265 H -0.03 0.58 0.32 -0.55 8.24 8.56 3rubL1 VAL 265 HA -0.03 0.08 0.88 -0.75 4.13 4.31 3rubL1 VAL 265 HB 0.04 -0.04 0.18 -0.04 2.12 2.27 3rubL1 VAL 265 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 3rubL1 VAL 265 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 3rubL1 MET 266 H 0.05 0.54 0.28 -0.55 8.47 8.80 3rubL1 MET 266 HA 0.05 0.38 0.88 -0.75 4.52 5.07 3rubL1 MET 266 HB2 0.09 -0.00 -0.33 -0.04 2.15 1.87 3rubL1 MET 266 HB3 0.09 -0.03 -0.61 -0.04 2.03 1.45 3rubL1 MET 266 HG2 0.12 -0.13 -0.38 -0.04 2.63 2.19 3rubL1 MET 266 HG3 0.22 0.08 -0.08 -0.04 2.56 2.74 3rubL1 MET 266 HE3 0.09 -0.05 -0.22 -0.04 2.10 1.89 3rubL1 HIS 267 H 0.10 0.61 0.39 -0.55 8.41 8.97 3rubL1 HIS 267 HA 0.01 0.04 0.72 -0.75 4.63 4.65 3rubL1 HIS 267 HB2 -0.01 0.12 -0.22 -0.04 3.26 3.11 3rubL1 HIS 267 HB3 -0.01 0.05 -0.04 -0.04 3.20 3.16 3rubL1 HIS 267 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 3rubL1 HIS 267 HE1 -0.04 0.08 -0.16 -0.04 7.75 7.58 3rubL1 ASP 268 H -0.42 0.21 0.09 -0.55 8.40 7.74 3rubL1 ASP 268 HA -0.04 0.20 0.84 -0.75 4.63 4.88 3rubL1 ASP 268 HB2 -0.22 -0.01 0.27 -0.04 2.71 2.70 3rubL1 ASP 268 HB3 -0.12 -0.05 0.14 -0.04 2.70 2.63 3rubL1 TYR 269 H 0.13 0.34 0.02 -0.55 8.29 8.23 3rubL1 TYR 269 HA -0.38 0.05 0.25 -0.75 4.56 3.72 3rubL1 TYR 269 HB2 -0.21 0.03 -0.04 -0.04 3.06 2.80 3rubL1 TYR 269 HB3 -0.09 0.07 0.02 -0.04 2.98 2.94 3rubL1 TYR 269 HD2 -0.29 0.01 -0.09 -0.04 7.15 6.73 3rubL1 TYR 269 HE2 0.07 0.01 -0.12 -0.04 6.85 6.77 3rubL1 LEU 270 H -0.46 0.14 -0.21 -0.55 8.37 7.30 3rubL1 LEU 270 HA -0.70 0.13 0.62 -0.75 4.35 3.64 3rubL1 LEU 270 HB2 -0.34 0.23 0.01 -0.04 1.64 1.50 3rubL1 LEU 270 HB3 -0.33 0.03 -0.06 -0.04 1.64 1.23 3rubL1 LEU 270 HG -1.60 -0.07 -0.10 -0.04 1.64 -0.18 3rubL1 LEU 270 HD13 -0.16 0.05 -0.12 -0.04 0.93 0.66 3rubL1 LEU 270 HD23 -0.67 0.01 -0.09 -0.04 0.89 0.11 3rubL1 THR 271 H -0.23 0.02 -0.15 -0.55 8.28 7.38 3rubL1 THR 271 HA -0.13 0.16 0.59 -0.75 4.39 4.26 3rubL1 THR 271 HB -0.08 0.04 0.01 -0.04 4.32 4.24 3rubL1 THR 271 HG23 -0.09 0.02 -0.14 -0.04 1.22 0.97 3rubL1 GLY 272 H -0.25 0.44 0.01 -0.55 8.43 8.09 3rubL1 GLY 272 HA2 -0.02 0.07 0.40 -0.51 4.01 3.96 3rubL1 GLY 272 HA3 0.00 -0.05 0.27 -0.51 4.01 3.73 3rubL1 GLY 273 H -0.20 0.30 -0.31 -0.55 8.43 7.68 3rubL1 GLY 273 HA2 -0.25 0.13 0.28 -0.51 4.01 3.66 3rubL1 GLY 273 HA3 -0.07 0.16 0.77 -0.51 4.01 4.35 3rubL1 PHE 274 H -0.05 0.20 0.14 -0.55 8.34 8.08 3rubL1 PHE 274 HA 0.03 0.13 0.41 -0.75 4.62 4.43 3rubL1 PHE 274 HB2 -0.09 -0.01 0.07 -0.04 3.15 3.08 3rubL1 PHE 274 HB3 -0.04 -0.04 -0.03 -0.04 3.06 2.90 3rubL1 PHE 274 HD2 -0.17 0.02 -0.03 -0.04 7.28 7.06 3rubL1 PHE 274 HE2 -0.38 0.04 -0.18 -0.04 7.38 6.82 3rubL1 PHE 274 HZ -0.17 0.04 -0.10 -0.04 7.32 7.04 3rubL1 THR 275 H 0.09 0.12 -0.10 -0.55 8.28 7.85 3rubL1 THR 275 HA 0.06 0.14 0.59 -0.75 4.39 4.42 3rubL1 THR 275 HB 0.03 0.02 0.07 -0.04 4.32 4.40 3rubL1 THR 275 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 3rubL1 ALA 276 H 0.03 0.19 -0.30 -0.55 8.40 7.77 3rubL1 ALA 276 HA -0.04 0.04 0.37 -0.75 4.34 3.95 3rubL1 ALA 276 HB3 0.00 0.03 -0.08 -0.04 1.41 1.33 3rubL1 ASN 277 H 0.08 0.46 -0.18 -0.55 8.53 8.34 3rubL1 ASN 277 HA -0.14 -0.04 0.37 -0.75 4.76 4.19 3rubL1 ASN 277 HB2 0.20 0.04 0.04 -0.04 2.88 3.12 3rubL1 ASN 277 HB3 0.15 0.05 0.01 -0.04 2.79 2.96 3rubL1 ASN 277 HD21 -0.02 0.46 -0.08 -0.04 7.03 7.35 3rubL1 ASN 277 HD22 0.07 -0.02 -0.34 -0.04 7.74 7.41 3rubL1 THR 278 H 0.02 0.45 -0.23 -0.55 8.28 7.97 3rubL1 THR 278 HA -0.12 0.32 0.50 -0.75 4.39 4.34 3rubL1 THR 278 HB -0.08 -0.02 0.19 -0.04 4.32 4.37 3rubL1 THR 278 HG23 -0.26 0.07 0.16 -0.04 1.22 1.14 3rubL1 SER 279 H -0.09 0.37 -0.11 -0.55 8.46 8.08 3rubL1 SER 279 HA -0.08 0.05 0.42 -0.75 4.49 4.13 3rubL1 SER 279 HB2 -0.07 0.05 0.17 -0.04 3.95 4.06 3rubL1 SER 279 HB3 -0.03 -0.06 -0.02 -0.04 3.93 3.79 3rubL1 LEU 280 H -0.13 0.64 -0.09 -0.55 8.37 8.24 3rubL1 LEU 280 HA -0.01 -0.03 0.55 -0.75 4.35 4.11 3rubL1 LEU 280 HB2 -0.26 -0.07 0.02 -0.04 1.64 1.29 3rubL1 LEU 280 HB3 -0.24 0.09 0.08 -0.04 1.64 1.53 3rubL1 LEU 280 HG -0.05 0.06 -0.27 -0.04 1.64 1.34 3rubL1 LEU 280 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 3rubL1 LEU 280 HD23 -0.20 -0.03 -0.15 -0.04 0.89 0.47 3rubL1 ALA 281 H -0.07 0.75 -0.08 -0.55 8.40 8.45 3rubL1 ALA 281 HA 0.00 -0.09 0.41 -0.75 4.34 3.90 3rubL1 ALA 281 HB3 -0.04 0.07 0.10 -0.04 1.41 1.50 3rubL1 HIS 282 H -0.07 0.59 -0.13 -0.55 8.41 8.26 3rubL1 HIS 282 HA -0.02 0.09 0.54 -0.75 4.63 4.48 3rubL1 HIS 282 HB2 0.02 0.07 0.17 -0.04 3.26 3.49 3rubL1 HIS 282 HB3 0.00 -0.07 -0.02 -0.04 3.20 3.07 3rubL1 HIS 282 HD2 -0.01 0.06 -0.03 -0.04 6.97 6.94 3rubL1 HIS 282 HE1 -0.03 -0.04 0.03 -0.04 7.75 7.67 3rubL1 TYR 283 H 0.19 0.45 -0.18 -0.55 8.29 8.20 3rubL1 TYR 283 HA 0.03 -0.02 0.36 -0.75 4.56 4.18 3rubL1 TYR 283 HB2 0.00 -0.03 0.12 -0.04 3.06 3.11 3rubL1 TYR 283 HB3 -0.01 0.07 0.18 -0.04 2.98 3.18 3rubL1 TYR 283 HD2 0.01 0.02 -0.14 -0.04 7.15 7.00 3rubL1 TYR 283 HE2 0.03 0.02 -0.14 -0.04 6.85 6.72 3rubL1 CYS 284 H 0.12 0.53 -0.24 -0.55 8.50 8.36 3rubL1 CYS 284 HA 0.05 -0.06 0.24 -0.75 4.58 4.05 3rubL1 CYS 284 HB2 0.04 0.07 0.13 -0.04 2.97 3.17 3rubL1 CYS 284 HB3 0.10 0.38 0.00 -0.04 2.97 3.40 3rubL1 ARG 285 H -0.02 0.48 -0.18 -0.55 8.46 8.19 3rubL1 ARG 285 HA -0.20 0.08 0.42 -0.75 4.34 3.88 3rubL1 ARG 285 HB2 -0.11 0.04 0.16 -0.04 1.90 1.94 3rubL1 ARG 285 HB3 -0.04 0.08 0.22 -0.04 1.80 2.01 3rubL1 ARG 285 HG2 -0.09 -0.05 -0.02 -0.04 1.67 1.48 3rubL1 ARG 285 HG3 -0.09 -0.05 -0.36 -0.04 1.67 1.13 3rubL1 ARG 285 HD2 -0.10 -0.11 0.03 -0.04 3.22 3.00 3rubL1 ARG 285 HD3 -0.21 -0.01 0.15 -0.04 3.22 3.10 3rubL1 ASP 286 H -0.09 0.57 -0.09 -0.55 8.40 8.24 3rubL1 ASP 286 HA -0.08 0.03 0.52 -0.75 4.63 4.35 3rubL1 ASP 286 HB2 -0.20 0.07 0.12 -0.04 2.71 2.66 3rubL1 ASP 286 HB3 -0.14 -0.09 0.03 -0.04 2.70 2.46 3rubL1 ASN 287 H -0.18 0.33 -0.42 -0.55 8.53 7.71 3rubL1 ASN 287 HA -0.10 0.12 0.81 -0.75 4.76 4.83 3rubL1 ASN 287 HB2 -0.41 0.07 -0.01 -0.04 2.88 2.48 3rubL1 ASN 287 HB3 -0.12 -0.05 0.09 -0.04 2.79 2.67 3rubL1 ASN 287 HD21 -0.55 -0.10 -0.11 -0.04 7.03 6.23 3rubL1 ASN 287 HD22 -1.37 0.30 0.01 -0.04 7.74 6.64 3rubL1 GLY 288 H 0.04 0.38 -0.08 -0.55 8.43 8.22 3rubL1 GLY 288 HA2 0.20 0.01 0.30 -0.51 4.01 4.02 3rubL1 GLY 288 HA3 0.03 0.00 0.32 -0.51 4.01 3.85 3rubL1 LEU 289 H 0.09 0.22 -0.11 -0.55 8.37 8.03 3rubL1 LEU 289 HA -0.00 0.28 0.78 -0.75 4.35 4.65 3rubL1 LEU 289 HB2 0.10 -0.13 -0.01 -0.04 1.64 1.56 3rubL1 LEU 289 HB3 0.05 -0.04 -0.12 -0.04 1.64 1.49 3rubL1 LEU 289 HG 0.07 0.17 -0.22 -0.04 1.64 1.61 3rubL1 LEU 289 HD13 0.22 -0.05 -0.14 -0.04 0.93 0.92 3rubL1 LEU 289 HD23 0.05 -0.00 -0.26 -0.04 0.89 0.64 3rubL1 LEU 290 H -0.06 0.82 0.42 -0.55 8.37 9.01 3rubL1 LEU 290 HA 0.07 -0.02 0.51 -0.75 4.35 4.15 3rubL1 LEU 290 HB2 -0.11 0.06 0.11 -0.04 1.64 1.66 3rubL1 LEU 290 HB3 -0.19 -0.13 -0.03 -0.04 1.64 1.25 3rubL1 LEU 290 HG -0.19 0.18 -0.01 -0.04 1.64 1.58 3rubL1 LEU 290 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3rubL1 LEU 290 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 3rubL1 LEU 291 H -0.06 0.08 0.16 -0.55 8.37 8.00 3rubL1 LEU 291 HA -0.09 0.25 0.81 -0.75 4.35 4.56 3rubL1 LEU 291 HB2 -0.01 0.16 -0.16 -0.04 1.64 1.60 3rubL1 LEU 291 HB3 -0.05 -0.09 0.14 -0.04 1.64 1.61 3rubL1 LEU 291 HG -0.06 -0.08 -0.20 -0.04 1.64 1.26 3rubL1 LEU 291 HD13 0.00 0.00 -0.22 -0.04 0.93 0.67 3rubL1 LEU 291 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.68 3rubL1 HIS 292 H -0.15 0.65 0.24 -0.55 8.41 8.61 3rubL1 HIS 292 HA -0.43 0.04 0.61 -0.75 4.63 4.09 3rubL1 HIS 292 HB2 -1.00 0.05 -0.05 -0.04 3.26 2.22 3rubL1 HIS 292 HB3 -0.47 0.00 0.11 -0.04 3.20 2.81 3rubL1 HIS 292 HD2 -0.07 -0.10 -0.31 -0.04 6.97 6.44 3rubL1 HIS 292 HE1 -0.25 -0.01 -0.22 -0.04 7.75 7.22 3rubL1 ILE 293 H -0.42 0.62 0.20 -0.55 8.25 8.11 3rubL1 ILE 293 HA -0.08 0.21 1.17 -0.75 4.18 4.73 3rubL1 ILE 293 HB -0.26 0.13 0.24 -0.04 1.89 1.96 3rubL1 ILE 293 HG12 -0.16 -0.05 -0.19 -0.04 1.49 1.04 3rubL1 ILE 293 HG13 -0.23 0.11 -0.04 -0.04 1.21 1.02 3rubL1 ILE 293 HG23 -0.30 -0.07 -0.11 -0.04 0.93 0.41 3rubL1 ILE 293 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 3rubL1 HIS 294 H 0.07 0.73 0.50 -0.55 8.41 9.16 3rubL1 HIS 294 HA -0.11 0.13 0.99 -0.75 4.63 4.89 3rubL1 HIS 294 HB2 -0.03 0.11 -0.02 -0.04 3.26 3.29 3rubL1 HIS 294 HB3 -0.06 -0.02 0.12 -0.04 3.20 3.19 3rubL1 HIS 294 HD2 -0.60 0.11 -0.01 -0.04 6.97 6.42 3rubL1 HIS 294 HE1 -0.10 0.00 -0.01 -0.04 7.75 7.60 3rubL1 ARG 295 H -0.74 0.16 0.17 -0.55 8.46 7.50 3rubL1 ARG 295 HA 0.08 0.25 0.87 -0.75 4.34 4.79 3rubL1 ARG 295 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.99 3rubL1 ARG 295 HB3 0.11 0.14 0.01 -0.04 1.80 2.02 3rubL1 ARG 295 HG2 -0.37 -0.06 0.09 -0.04 1.67 1.29 3rubL1 ARG 295 HG3 -0.52 -0.13 -0.03 -0.04 1.67 0.94 3rubL1 ARG 295 HD2 -1.11 -0.08 -0.01 -0.04 3.22 1.99 3rubL1 ARG 295 HD3 -0.58 0.44 0.04 -0.04 3.22 3.08 3rubL1 ALA 296 H 0.53 0.06 -0.35 -0.55 8.40 8.10 3rubL1 ALA 296 HA 0.16 -0.05 0.31 -0.75 4.34 4.00 3rubL1 ALA 296 HB3 0.05 0.02 0.02 -0.04 1.41 1.45 3rubL1 MET 297 H 0.04 0.09 0.15 -0.55 8.47 8.20 3rubL1 MET 297 HA -0.04 0.02 0.35 -0.75 4.52 4.10 3rubL1 MET 297 HB2 -0.06 -0.05 -0.29 -0.04 2.15 1.70 3rubL1 MET 297 HB3 -0.09 0.15 0.15 -0.04 2.03 2.20 3rubL1 MET 297 HG2 -0.06 -0.03 0.11 -0.04 2.63 2.60 3rubL1 MET 297 HG3 -0.05 -0.05 0.09 -0.04 2.56 2.51 3rubL1 MET 297 HE3 -0.10 0.01 -0.10 -0.04 2.10 1.87 3rubL1 HIS 298 H 0.19 0.48 -0.14 -0.55 8.41 8.40 3rubL1 HIS 298 HA -0.05 0.13 0.35 -0.75 4.63 4.30 3rubL1 HIS 298 HB2 0.03 0.01 0.04 -0.04 3.26 3.31 3rubL1 HIS 298 HB3 -0.02 0.18 0.13 -0.04 3.20 3.45 3rubL1 HIS 298 HD2 -0.10 -0.06 -0.07 -0.04 6.97 6.70 3rubL1 HIS 298 HE1 -0.20 0.06 -0.09 -0.04 7.75 7.48 3rubL1 ALA 299 H -0.74 0.04 -0.23 -0.55 8.40 6.92 3rubL1 ALA 299 HA -0.40 0.08 0.29 -0.75 4.34 3.55 3rubL1 ALA 299 HB3 -0.36 0.02 0.02 -0.04 1.41 1.06 3rubL1 VAL 300 H -0.14 0.33 -0.55 -0.55 8.24 7.34 3rubL1 VAL 300 HA -0.05 0.04 0.43 -0.75 4.13 3.79 3rubL1 VAL 300 HB -0.06 0.24 0.11 -0.04 2.12 2.37 3rubL1 VAL 300 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 3rubL1 VAL 300 HG23 -0.05 -0.04 0.03 -0.04 0.95 0.85 3rubL1 ILE 301 H -0.06 0.48 -0.15 -0.55 8.25 7.97 3rubL1 ILE 301 HA -0.01 0.19 0.93 -0.75 4.18 4.53 3rubL1 ILE 301 HB 0.00 0.13 0.18 -0.04 1.89 2.16 3rubL1 ILE 301 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 3rubL1 ILE 301 HG13 -0.03 -0.04 -0.21 -0.04 1.21 0.89 3rubL1 ILE 301 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 3rubL1 ILE 301 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 3rubL1 ASP 302 H -0.04 0.32 0.14 -0.55 8.40 8.27 3rubL1 ASP 302 HA 0.00 0.29 0.96 -0.75 4.63 5.13 3rubL1 ASP 302 HB2 -0.04 -0.25 0.25 -0.04 2.71 2.63 3rubL1 ASP 302 HB3 0.07 0.09 0.03 -0.04 2.70 2.85 3rubL1 ARG 303 H -0.03 0.20 -0.14 -0.55 8.46 7.93 3rubL1 ARG 303 HA -0.02 0.11 0.68 -0.75 4.34 4.36 3rubL1 ARG 303 HB2 -0.07 0.16 0.18 -0.04 1.90 2.12 3rubL1 ARG 303 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 3rubL1 ARG 303 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 3rubL1 ARG 303 HG3 -0.05 -0.07 0.02 -0.04 1.67 1.52 3rubL1 ARG 303 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 3rubL1 ARG 303 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 3rubL1 GLN 304 H 0.03 0.14 -0.01 -0.55 8.47 8.09 3rubL1 GLN 304 HA 0.05 -0.02 0.42 -0.75 4.36 4.06 3rubL1 GLN 304 HB2 0.10 0.26 0.16 -0.04 2.15 2.62 3rubL1 GLN 304 HB3 0.08 -0.11 0.02 -0.04 2.02 1.98 3rubL1 GLN 304 HG2 0.04 0.02 0.06 -0.04 2.40 2.47 3rubL1 GLN 304 HG3 0.05 0.05 0.03 -0.04 2.39 2.47 3rubL1 GLN 304 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3rubL1 GLN 304 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 3rubL1 LYS 305 H 0.06 0.11 0.16 -0.55 8.42 8.20 3rubL1 LYS 305 HA 0.10 0.16 0.18 -0.75 4.32 4.00 3rubL1 LYS 305 HB2 0.06 -0.03 0.00 -0.04 1.87 1.86 3rubL1 LYS 305 HB3 0.08 0.01 0.08 -0.04 1.79 1.92 3rubL1 LYS 305 HG2 0.07 0.12 0.09 -0.04 1.46 1.69 3rubL1 LYS 305 HG3 0.05 -0.04 0.08 -0.04 1.46 1.51 3rubL1 LYS 305 HD2 0.07 -0.03 0.01 -0.04 1.69 1.69 3rubL1 LYS 305 HD3 0.10 0.03 0.00 -0.04 1.68 1.77 3rubL1 LYS 305 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 3rubL1 LYS 305 HE3 0.07 -0.04 0.00 -0.04 2.99 2.98 3rubL1 ASN 306 H 0.10 -0.03 -0.37 -0.55 8.53 7.68 3rubL1 ASN 306 HA 0.08 0.20 0.66 -0.75 4.76 4.95 3rubL1 ASN 306 HB2 0.08 0.03 -0.09 -0.04 2.88 2.86 3rubL1 ASN 306 HB3 0.06 -0.06 -0.12 -0.04 2.79 2.63 3rubL1 ASN 306 HD21 0.08 0.03 -0.07 -0.04 7.03 7.02 3rubL1 ASN 306 HD22 0.07 -0.15 -0.06 -0.04 7.74 7.57 3rubL1 HIS 307 H 0.17 0.13 -0.23 -0.55 8.41 7.94 3rubL1 HIS 307 HA 0.17 0.41 0.69 -0.75 4.63 5.15 3rubL1 HIS 307 HB2 0.08 -0.05 -0.24 -0.04 3.26 3.01 3rubL1 HIS 307 HB3 0.08 -0.07 0.03 -0.04 3.20 3.20 3rubL1 HIS 307 HD2 0.10 -0.04 -0.07 -0.04 6.97 6.91 3rubL1 HIS 307 HE1 0.21 0.24 0.14 -0.04 7.75 8.30 3rubL1 GLY 308 H -0.02 0.60 0.47 -0.55 8.43 8.94 3rubL1 GLY 308 HA2 -0.15 -0.02 0.37 -0.51 4.01 3.70 3rubL1 GLY 308 HA3 0.02 0.42 1.07 -0.51 4.01 5.01 3rubL1 ILE 309 H -0.00 0.59 0.19 -0.55 8.25 8.48 3rubL1 ILE 309 HA 0.04 0.15 0.88 -0.75 4.18 4.51 3rubL1 ILE 309 HB 0.02 -0.05 0.02 -0.04 1.89 1.84 3rubL1 ILE 309 HG12 -0.12 0.05 -0.06 -0.04 1.49 1.32 3rubL1 ILE 309 HG13 -0.25 -0.06 -0.36 -0.04 1.21 0.49 3rubL1 ILE 309 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 3rubL1 ILE 309 HD13 -0.20 0.00 -0.06 -0.04 0.88 0.58 3rubL1 HIS 310 H 0.13 0.70 0.23 -0.55 8.41 8.93 3rubL1 HIS 310 HA 0.09 0.14 0.51 -0.75 4.63 4.61 3rubL1 HIS 310 HB2 0.04 0.11 0.19 -0.04 3.26 3.56 3rubL1 HIS 310 HB3 0.03 0.01 0.22 -0.04 3.20 3.42 3rubL1 HIS 310 HD2 0.11 0.06 0.01 -0.04 6.97 7.10 3rubL1 HIS 310 HE1 0.38 0.06 0.01 -0.04 7.75 8.17 3rubL1 PHE 311 H -0.41 0.27 0.21 -0.55 8.34 7.85 3rubL1 PHE 311 HA -0.09 0.05 0.40 -0.75 4.62 4.23 3rubL1 PHE 311 HB2 -0.18 0.02 0.11 -0.04 3.15 3.06 3rubL1 PHE 311 HB3 -0.42 0.05 0.05 -0.04 3.06 2.70 3rubL1 PHE 311 HD2 -1.05 0.01 -0.07 -0.04 7.28 6.13 3rubL1 PHE 311 HE2 -0.25 0.01 -0.06 -0.04 7.38 7.05 3rubL1 PHE 311 HZ -0.15 0.12 -0.04 -0.04 7.32 7.20 3rubL1 ARG 312 H 0.74 0.13 -0.32 -0.55 8.46 8.46 3rubL1 ARG 312 HA -0.13 0.09 0.36 -0.75 4.34 3.90 3rubL1 ARG 312 HB2 0.21 0.05 0.06 -0.04 1.90 2.17 3rubL1 ARG 312 HB3 0.35 0.02 0.08 -0.04 1.80 2.21 3rubL1 ARG 312 HG2 0.16 -0.05 0.06 -0.04 1.67 1.80 3rubL1 ARG 312 HG3 0.10 -0.07 -0.24 -0.04 1.67 1.41 3rubL1 ARG 312 HD2 0.06 0.15 0.20 -0.04 3.22 3.59 3rubL1 ARG 312 HD3 0.12 -0.09 0.02 -0.04 3.22 3.23 3rubL1 VAL 313 H 0.08 0.39 -0.31 -0.55 8.24 7.85 3rubL1 VAL 313 HA 0.02 0.08 0.58 -0.75 4.13 4.05 3rubL1 VAL 313 HB 0.02 0.15 0.01 -0.04 2.12 2.26 3rubL1 VAL 313 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3rubL1 VAL 313 HG23 -0.03 0.02 -0.31 -0.04 0.95 0.58 3rubL1 LEU 314 H -0.02 0.33 -0.16 -0.55 8.37 7.97 3rubL1 LEU 314 HA 0.27 -0.01 0.29 -0.75 4.35 4.15 3rubL1 LEU 314 HB2 -0.03 0.07 0.12 -0.04 1.64 1.76 3rubL1 LEU 314 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 3rubL1 LEU 314 HG 0.15 -0.05 -0.03 -0.04 1.64 1.67 3rubL1 LEU 314 HD13 0.34 0.01 -0.11 -0.04 0.93 1.12 3rubL1 LEU 314 HD23 0.17 0.01 -0.09 -0.04 0.89 0.95 3rubL1 ALA 315 H -0.48 0.41 -0.43 -0.55 8.40 7.34 3rubL1 ALA 315 HA -0.33 -0.01 0.43 -0.75 4.34 3.68 3rubL1 ALA 315 HB3 -0.61 0.03 0.02 -0.04 1.41 0.81 3rubL1 LYS 316 H -0.02 0.42 -0.18 -0.55 8.42 8.09 3rubL1 LYS 316 HA 0.17 0.15 0.27 -0.75 4.32 4.16 3rubL1 LYS 316 HB2 0.09 0.05 0.18 -0.04 1.87 2.15 3rubL1 LYS 316 HB3 0.23 -0.04 -0.04 -0.04 1.79 1.91 3rubL1 LYS 316 HG2 0.56 0.08 0.03 -0.04 1.46 2.09 3rubL1 LYS 316 HG3 0.17 0.14 0.11 -0.04 1.46 1.84 3rubL1 LYS 316 HD2 0.03 -0.12 0.07 -0.04 1.69 1.63 3rubL1 LYS 316 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 3rubL1 LYS 316 HE2 0.09 0.04 0.02 -0.04 2.99 3.11 3rubL1 LYS 316 HE3 0.12 -0.06 0.02 -0.04 2.99 3.03 3rubL1 ALA 317 H 0.06 0.47 -0.31 -0.55 8.40 8.07 3rubL1 ALA 317 HA -0.08 0.02 0.32 -0.75 4.34 3.85 3rubL1 ALA 317 HB3 -0.03 0.00 -0.00 -0.04 1.41 1.34 3rubL1 LEU 318 H 0.00 0.40 -0.33 -0.55 8.37 7.90 3rubL1 LEU 318 HA -0.08 -0.05 0.36 -0.75 4.35 3.83 3rubL1 LEU 318 HB2 -0.58 -0.00 0.03 -0.04 1.64 1.05 3rubL1 LEU 318 HB3 -0.28 0.16 0.03 -0.04 1.64 1.51 3rubL1 LEU 318 HG -0.73 -0.10 -0.12 -0.04 1.64 0.65 3rubL1 LEU 318 HD13 -0.25 0.01 -0.50 -0.04 0.93 0.15 3rubL1 LEU 318 HD23 -0.61 -0.04 -0.12 -0.04 0.89 0.08 3rubL1 ARG 319 H -0.17 0.57 -0.15 -0.55 8.46 8.15 3rubL1 ARG 319 HA -0.24 0.01 0.41 -0.75 4.34 3.78 3rubL1 ARG 319 HB2 -0.36 -0.04 0.11 -0.04 1.90 1.57 3rubL1 ARG 319 HB3 -0.51 0.07 0.11 -0.04 1.80 1.42 3rubL1 ARG 319 HG2 -0.60 -0.00 -0.04 -0.04 1.67 0.99 3rubL1 ARG 319 HG3 -0.42 -0.03 0.10 -0.04 1.67 1.28 3rubL1 ARG 319 HD2 -0.82 -0.00 0.16 -0.04 3.22 2.52 3rubL1 ARG 319 HD3 -2.42 -0.08 0.00 -0.04 3.22 0.68 3rubL1 MET 320 H -0.16 0.31 -0.38 -0.55 8.47 7.69 3rubL1 MET 320 HA -0.21 0.14 0.42 -0.75 4.52 4.11 3rubL1 MET 320 HB2 -0.35 0.00 0.12 -0.04 2.15 1.88 3rubL1 MET 320 HB3 -1.22 -0.11 -0.05 -0.04 2.03 0.61 3rubL1 MET 320 HG2 -0.44 0.02 -0.05 -0.04 2.63 2.12 3rubL1 MET 320 HG3 0.07 0.10 -0.06 -0.04 2.56 2.62 3rubL1 MET 320 HE3 -0.56 -0.02 -0.14 -0.04 2.10 1.34 3rubL1 SER 321 H -0.08 0.59 0.04 -0.55 8.46 8.46 3rubL1 SER 321 HA 0.11 -0.05 0.40 -0.75 4.49 4.20 3rubL1 SER 321 HB2 0.13 -0.08 0.12 -0.04 3.95 4.07 3rubL1 SER 321 HB3 0.12 0.02 0.08 -0.04 3.93 4.10 3rubL1 GLY 322 H -0.06 0.56 -0.19 -0.55 8.43 8.19 3rubL1 GLY 322 HA2 -0.08 0.08 -0.06 -0.51 4.01 3.44 3rubL1 GLY 322 HA3 -0.03 0.22 0.49 -0.51 4.01 4.17 3rubL1 GLY 323 H -0.11 0.45 0.12 -0.55 8.43 8.35 3rubL1 GLY 323 HA2 -0.10 0.00 0.41 -0.51 4.01 3.82 3rubL1 GLY 323 HA3 -0.16 0.01 0.28 -0.51 4.01 3.64 3rubL1 ASP 324 H -0.12 0.70 0.44 -0.55 8.40 8.86 3rubL1 ASP 324 HA -0.04 0.15 0.86 -0.75 4.63 4.85 3rubL1 ASP 324 HB2 -0.17 0.02 0.05 -0.04 2.71 2.57 3rubL1 ASP 324 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 3rubL1 HIS 325 H -0.15 0.38 0.36 -0.55 8.41 8.45 3rubL1 HIS 325 HA -0.16 0.37 0.93 -0.75 4.63 5.02 3rubL1 HIS 325 HB2 -0.43 -0.26 -0.02 -0.04 3.26 2.52 3rubL1 HIS 325 HB3 -0.28 0.04 -0.09 -0.04 3.20 2.83 3rubL1 HIS 325 HD2 -0.10 0.18 -0.33 -0.04 6.97 6.67 3rubL1 HIS 325 HE1 -1.10 0.00 -0.20 -0.04 7.75 6.40 3rubL1 ILE 326 H -0.13 0.58 0.12 -0.55 8.25 8.27 3rubL1 ILE 326 HA -0.21 0.16 0.81 -0.75 4.18 4.19 3rubL1 ILE 326 HB -0.17 0.06 -0.28 -0.04 1.89 1.46 3rubL1 ILE 326 HG12 0.07 0.21 -0.16 -0.04 1.49 1.56 3rubL1 ILE 326 HG13 -0.12 -0.11 -0.03 -0.04 1.21 0.92 3rubL1 ILE 326 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.66 3rubL1 ILE 326 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 3rubL1 HIS 327 H -0.03 0.30 0.21 -0.55 8.41 8.34 3rubL1 HIS 327 HA -0.16 0.18 0.68 -0.75 4.63 4.58 3rubL1 HIS 327 HB2 -0.37 -0.20 0.29 -0.04 3.26 2.95 3rubL1 HIS 327 HB3 -0.30 -0.05 0.11 -0.04 3.20 2.92 3rubL1 HIS 327 HD2 -0.29 0.25 0.03 -0.04 6.97 6.92 3rubL1 HIS 327 HE1 0.13 -0.02 -0.15 -0.04 7.75 7.66 3rubL1 SER 328 H -0.09 0.76 0.39 -0.55 8.46 8.97 3rubL1 SER 328 HA -0.08 0.16 0.85 -0.75 4.49 4.66 3rubL1 SER 328 HB2 0.09 0.06 -0.09 -0.04 3.95 3.97 3rubL1 SER 328 HB3 0.47 -0.02 0.11 -0.04 3.93 4.44 3rubL1 GLY 329 H -0.08 -0.03 0.09 -0.55 8.43 7.86 3rubL1 GLY 329 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 3rubL1 GLY 329 HA3 0.01 0.16 0.51 -0.51 4.01 4.18 3rubL1 THR 330 H 0.04 0.24 0.25 -0.55 8.28 8.26 3rubL1 THR 330 HA 0.09 0.08 0.74 -0.75 4.39 4.54 3rubL1 THR 330 HB -0.03 0.20 -0.24 -0.04 4.32 4.21 3rubL1 THR 330 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 3rubL1 VAL 331 H 0.13 0.09 0.12 -0.55 8.24 8.03 3rubL1 VAL 331 HA 0.02 0.21 0.73 -0.75 4.13 4.33 3rubL1 VAL 331 HB -0.06 -0.01 0.08 -0.04 2.12 2.09 3rubL1 VAL 331 HG13 -0.10 0.03 -0.12 -0.04 0.97 0.73 3rubL1 VAL 331 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 3rubL1 VAL 332 H 0.00 -0.06 0.00 -0.55 8.24 7.64 3rubL1 VAL 332 HA -0.02 -0.02 0.33 -0.75 4.13 3.67 3rubL1 VAL 332 HB -0.13 0.05 0.04 -0.04 2.12 2.05 3rubL1 VAL 332 HG13 -0.25 0.03 -0.20 -0.04 0.97 0.50 3rubL1 VAL 332 HG23 -0.30 -0.03 -0.00 -0.04 0.95 0.58 3rubL1 GLY 333 H 0.04 0.08 0.24 -0.55 8.43 8.24 3rubL1 GLY 333 HA2 0.06 -0.00 0.30 -0.51 4.01 3.86 3rubL1 GLY 333 HA3 0.05 0.06 0.47 -0.51 4.01 4.08 3rubL1 LYS 334 H 0.02 0.44 0.14 -0.55 8.42 8.47 3rubL1 LYS 334 HA 0.03 0.09 0.82 -0.75 4.32 4.51 3rubL1 LYS 334 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 3rubL1 LYS 334 HB3 0.02 -0.10 0.03 -0.04 1.79 1.70 3rubL1 LYS 334 HG2 0.02 0.04 -0.66 -0.04 1.46 0.82 3rubL1 LYS 334 HG3 0.03 0.05 -0.03 -0.04 1.46 1.47 3rubL1 LYS 334 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.61 3rubL1 LYS 334 HD3 0.03 0.04 -0.20 -0.04 1.68 1.52 3rubL1 LYS 334 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.94 3rubL1 LYS 334 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 3rubL1 LEU 335 H 0.03 0.13 0.17 -0.55 8.37 8.14 3rubL1 LEU 335 HA 0.02 0.13 0.45 -0.75 4.35 4.19 3rubL1 LEU 335 HB2 0.02 0.08 0.17 -0.04 1.64 1.87 3rubL1 LEU 335 HB3 0.02 -0.13 0.04 -0.04 1.64 1.52 3rubL1 LEU 335 HG 0.02 0.05 0.07 -0.04 1.64 1.73 3rubL1 LEU 335 HD13 0.02 0.01 0.14 -0.04 0.93 1.05 3rubL1 LEU 335 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 3rubL1 GLU 336 H 0.01 0.19 0.19 -0.55 8.60 8.45 3rubL1 GLU 336 HA -0.01 0.13 0.45 -0.75 4.29 4.11 3rubL1 GLU 336 HB2 -0.01 0.07 -0.01 -0.04 2.09 2.11 3rubL1 GLU 336 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 3rubL1 GLU 336 HG2 0.01 0.06 0.11 -0.04 2.34 2.48 3rubL1 GLU 336 HG3 0.01 -0.12 0.19 -0.04 2.34 2.37 3rubL1 GLY 337 H 0.01 0.09 -0.12 -0.55 8.43 7.86 3rubL1 GLY 337 HA2 0.00 0.15 0.36 -0.51 4.01 4.01 3rubL1 GLY 337 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 3rubL1 GLU 338 H 0.02 0.11 -0.47 -0.55 8.60 7.70 3rubL1 GLU 338 HA 0.06 0.11 0.57 -0.75 4.29 4.27 3rubL1 GLU 338 HB2 0.02 0.15 0.11 -0.04 2.09 2.33 3rubL1 GLU 338 HB3 0.05 0.04 0.03 -0.04 1.99 2.06 3rubL1 GLU 338 HG2 0.06 0.07 0.02 -0.04 2.34 2.45 3rubL1 GLU 338 HG3 0.04 -0.11 0.01 -0.04 2.34 2.24 3rubL1 ARG 339 H -0.01 0.59 0.02 -0.55 8.46 8.51 3rubL1 ARG 339 HA -0.07 0.01 0.35 -0.75 4.34 3.87 3rubL1 ARG 339 HB2 -0.05 0.00 0.08 -0.04 1.90 1.89 3rubL1 ARG 339 HB3 -0.03 0.01 0.15 -0.04 1.80 1.89 3rubL1 ARG 339 HG2 -0.08 0.06 -0.21 -0.04 1.67 1.40 3rubL1 ARG 339 HG3 -0.13 -0.02 0.01 -0.04 1.67 1.49 3rubL1 ARG 339 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.11 3rubL1 ARG 339 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 3rubL1 ASP 340 H -0.03 0.40 -0.54 -0.55 8.40 7.69 3rubL1 ASP 340 HA -0.07 0.02 0.38 -0.75 4.63 4.20 3rubL1 ASP 340 HB2 -0.02 0.06 0.09 -0.04 2.71 2.81 3rubL1 ASP 340 HB3 -0.02 0.11 -0.05 -0.04 2.70 2.70 3rubL1 ILE 341 H -0.00 0.31 -0.14 -0.55 8.25 7.87 3rubL1 ILE 341 HA 0.03 0.29 0.63 -0.75 4.18 4.37 3rubL1 ILE 341 HB 0.10 0.06 0.27 -0.04 1.89 2.27 3rubL1 ILE 341 HG12 0.04 0.03 -0.18 -0.04 1.49 1.34 3rubL1 ILE 341 HG13 0.04 0.18 0.07 -0.04 1.21 1.45 3rubL1 ILE 341 HG23 0.32 -0.02 -0.06 -0.04 0.93 1.13 3rubL1 ILE 341 HD13 0.11 -0.03 -0.00 -0.04 0.88 0.91 3rubL1 THR 342 H -0.10 0.46 -0.23 -0.55 8.28 7.86 3rubL1 THR 342 HA -1.06 0.01 0.32 -0.75 4.39 2.91 3rubL1 THR 342 HB -0.19 0.11 0.11 -0.04 4.32 4.32 3rubL1 THR 342 HG23 -0.21 -0.00 -0.22 -0.04 1.22 0.75 3rubL1 LEU 343 H -0.21 0.63 0.02 -0.55 8.37 8.26 3rubL1 LEU 343 HA -0.18 0.02 0.54 -0.75 4.35 3.98 3rubL1 LEU 343 HB2 -0.12 0.07 0.21 -0.04 1.64 1.76 3rubL1 LEU 343 HB3 -0.10 -0.02 0.06 -0.04 1.64 1.54 3rubL1 LEU 343 HG -0.26 0.00 0.08 -0.04 1.64 1.42 3rubL1 LEU 343 HD13 -0.14 -0.03 -0.03 -0.04 0.93 0.69 3rubL1 LEU 343 HD23 -0.26 -0.00 0.00 -0.04 0.89 0.59 3rubL1 GLY 344 H -0.11 0.41 -0.47 -0.55 8.43 7.72 3rubL1 GLY 344 HA2 0.00 -0.03 0.42 -0.51 4.01 3.89 3rubL1 GLY 344 HA3 0.01 0.24 0.32 -0.51 4.01 4.07 3rubL1 PHE 345 H -0.15 0.45 -0.11 -0.55 8.34 7.98 3rubL1 PHE 345 HA 0.10 0.04 0.52 -0.75 4.62 4.52 3rubL1 PHE 345 HB2 0.11 -0.05 0.10 -0.04 3.15 3.26 3rubL1 PHE 345 HB3 0.16 -0.02 0.08 -0.04 3.06 3.25 3rubL1 PHE 345 HD2 0.27 0.01 -0.16 -0.04 7.28 7.37 3rubL1 PHE 345 HE2 0.25 -0.03 -0.05 -0.04 7.38 7.51 3rubL1 PHE 345 HZ 0.09 0.07 -0.00 -0.04 7.32 7.44 3rubL1 VAL 346 H -0.19 0.55 -0.16 -0.55 8.24 7.88 3rubL1 VAL 346 HA 0.17 0.01 0.36 -0.75 4.13 3.91 3rubL1 VAL 346 HB -0.03 0.06 0.19 -0.04 2.12 2.30 3rubL1 VAL 346 HG13 0.12 0.00 -0.00 -0.04 0.97 1.05 3rubL1 VAL 346 HG23 0.07 0.02 -0.01 -0.04 0.95 0.99 3rubL1 ASP 347 H 0.04 0.56 -0.19 -0.55 8.40 8.26 3rubL1 ASP 347 HA 0.07 -0.01 0.37 -0.75 4.63 4.30 3rubL1 ASP 347 HB2 0.07 0.22 0.18 -0.04 2.71 3.14 3rubL1 ASP 347 HB3 0.09 -0.08 -0.03 -0.04 2.70 2.64 3rubL1 LEU 348 H 0.16 0.41 -0.26 -0.55 8.37 8.13 3rubL1 LEU 348 HA 0.38 0.02 0.44 -0.75 4.35 4.43 3rubL1 LEU 348 HB2 0.24 0.07 0.15 -0.04 1.64 2.06 3rubL1 LEU 348 HB3 0.32 -0.04 0.01 -0.04 1.64 1.88 3rubL1 LEU 348 HG 0.16 0.14 0.00 -0.04 1.64 1.91 3rubL1 LEU 348 HD13 0.18 -0.04 -0.03 -0.04 0.93 0.99 3rubL1 LEU 348 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 3rubL1 LEU 349 H 0.11 0.35 -0.48 -0.55 8.37 7.81 3rubL1 LEU 349 HA -0.16 0.04 0.56 -0.75 4.35 4.03 3rubL1 LEU 349 HB2 0.08 0.16 0.21 -0.04 1.64 2.05 3rubL1 LEU 349 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.53 3rubL1 LEU 349 HG 0.12 0.06 -0.09 -0.04 1.64 1.68 3rubL1 LEU 349 HD13 0.16 -0.05 -0.15 -0.04 0.93 0.86 3rubL1 LEU 349 HD23 -0.12 -0.03 -0.09 -0.04 0.89 0.61 3rubL1 ARG 350 H 0.02 0.46 0.14 -0.55 8.46 8.53 3rubL1 ARG 350 HA -0.07 0.03 0.96 -0.75 4.34 4.50 3rubL1 ARG 350 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 3rubL1 ARG 350 HB3 0.01 -0.12 0.03 -0.04 1.80 1.68 3rubL1 ARG 350 HG2 0.00 0.21 0.08 -0.04 1.67 1.92 3rubL1 ARG 350 HG3 0.05 0.19 0.15 -0.04 1.67 2.02 3rubL1 ARG 350 HD2 0.03 -0.14 0.06 -0.04 3.22 3.13 3rubL1 ARG 350 HD3 0.04 0.20 0.17 -0.04 3.22 3.58 3rubL1 ASP 351 H 0.07 0.61 0.09 -0.55 8.40 8.62 3rubL1 ASP 351 HA 0.08 0.05 0.74 -0.75 4.63 4.75 3rubL1 ASP 351 HB2 0.17 0.17 -0.05 -0.04 2.71 2.95 3rubL1 ASP 351 HB3 0.15 -0.18 0.06 -0.04 2.70 2.69 3rubL1 ASP 352 H 0.16 0.05 0.18 -0.55 8.40 8.24 3rubL1 ASP 352 HA 0.32 0.21 0.48 -0.75 4.63 4.88 3rubL1 ASP 352 HB2 0.13 0.09 0.07 -0.04 2.71 2.95 3rubL1 ASP 352 HB3 0.16 -0.02 0.12 -0.04 2.70 2.92 3rubL1 PHE 353 H 0.29 0.13 0.03 -0.55 8.34 8.23 3rubL1 PHE 353 HA 0.07 0.35 1.01 -0.75 4.62 5.29 3rubL1 PHE 353 HB2 0.07 -0.05 -0.23 -0.04 3.15 2.90 3rubL1 PHE 353 HB3 0.06 -0.03 0.06 -0.04 3.06 3.11 3rubL1 PHE 353 HD2 0.02 -0.04 -0.10 -0.04 7.28 7.12 3rubL1 PHE 353 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 3rubL1 PHE 353 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.18 3rubL1 VAL 354 H -0.37 0.85 0.27 -0.55 8.24 8.44 3rubL1 VAL 354 HA 0.05 0.09 0.84 -0.75 4.13 4.35 3rubL1 VAL 354 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 3rubL1 VAL 354 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 3rubL1 VAL 354 HG23 0.18 0.02 -0.42 -0.04 0.95 0.69 3rubL1 GLU 355 H 0.03 0.16 0.10 -0.55 8.60 8.35 3rubL1 GLU 355 HA -0.08 -0.03 0.53 -0.75 4.29 3.95 3rubL1 GLU 355 HB2 0.12 -0.01 0.08 -0.04 2.09 2.24 3rubL1 GLU 355 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 3rubL1 GLU 355 HG2 0.05 0.00 -0.00 -0.04 2.34 2.35 3rubL1 GLU 355 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 3rubL1 GLN 356 H -0.04 -0.00 0.06 -0.55 8.47 7.95 3rubL1 GLN 356 HA -0.04 0.14 -0.05 -0.75 4.36 3.66 3rubL1 GLN 356 HB2 -0.02 -0.10 -0.17 -0.04 2.15 1.83 3rubL1 GLN 356 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.92 3rubL1 GLN 356 HG2 -0.09 -0.06 -0.23 -0.04 2.40 1.98 3rubL1 GLN 356 HG3 -0.10 0.13 -0.34 -0.04 2.39 2.04 3rubL1 GLN 356 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.82 3rubL1 GLN 356 HE22 -0.10 0.23 -0.02 -0.04 7.69 7.76 3rubL1 ASP 357 H -0.10 0.89 0.10 -0.55 8.40 8.75 3rubL1 ASP 357 HA -0.07 -0.00 0.42 -0.75 4.63 4.23 3rubL1 ASP 357 HB2 -0.03 0.31 -0.12 -0.04 2.71 2.83 3rubL1 ASP 357 HB3 -0.03 0.01 0.06 -0.04 2.70 2.69 3rubL1 ARG 358 H -0.13 0.23 0.05 -0.55 8.46 8.06 3rubL1 ARG 358 HA -0.33 0.02 0.29 -0.75 4.34 3.55 3rubL1 ARG 358 HB2 -0.15 0.03 0.05 -0.04 1.90 1.80 3rubL1 ARG 358 HB3 -0.30 0.00 0.02 -0.04 1.80 1.49 3rubL1 ARG 358 HG2 -0.31 0.05 -0.14 -0.04 1.67 1.23 3rubL1 ARG 358 HG3 -0.16 0.03 0.01 -0.04 1.67 1.51 3rubL1 ARG 358 HD2 -0.33 0.06 -0.07 -0.04 3.22 2.84 3rubL1 ARG 358 HD3 -0.13 0.03 -0.04 -0.04 3.22 3.05 3rubL1 SER 359 H -0.08 0.10 -0.26 -0.55 8.46 7.67 3rubL1 SER 359 HA -0.05 0.07 0.31 -0.75 4.49 4.06 3rubL1 SER 359 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 3rubL1 SER 359 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.83 3rubL1 ARG 360 H -0.07 0.28 -0.45 -0.55 8.46 7.66 3rubL1 ARG 360 HA -0.03 0.18 0.67 -0.75 4.34 4.41 3rubL1 ARG 360 HB2 -0.03 0.02 0.04 -0.04 1.90 1.89 3rubL1 ARG 360 HB3 -0.02 0.00 0.15 -0.04 1.80 1.90 3rubL1 ARG 360 HG2 -0.03 0.07 -0.02 -0.04 1.67 1.64 3rubL1 ARG 360 HG3 -0.03 -0.12 -0.22 -0.04 1.67 1.25 3rubL1 ARG 360 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 3rubL1 ARG 360 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.06 3rubL1 GLY 361 H -0.11 0.24 -0.27 -0.55 8.43 7.74 3rubL1 GLY 361 HA2 -0.13 0.02 0.24 -0.51 4.01 3.63 3rubL1 GLY 361 HA3 -0.01 0.09 0.45 -0.51 4.01 4.03 3rubL1 ILE 362 H -0.09 0.42 -0.25 -0.55 8.25 7.77 3rubL1 ILE 362 HA 0.08 0.13 0.60 -0.75 4.18 4.23 3rubL1 ILE 362 HB -0.04 -0.08 0.09 -0.04 1.89 1.83 3rubL1 ILE 362 HG12 0.07 0.07 -0.16 -0.04 1.49 1.42 3rubL1 ILE 362 HG13 0.02 -0.01 -0.37 -0.04 1.21 0.81 3rubL1 ILE 362 HG23 0.01 0.02 -0.21 -0.04 0.93 0.70 3rubL1 ILE 362 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 3rubL1 TYR 363 H 0.30 0.30 -0.02 -0.55 8.29 8.32 3rubL1 TYR 363 HA -0.17 0.03 0.38 -0.75 4.56 4.04 3rubL1 TYR 363 HB2 -0.28 -0.00 -0.10 -0.04 3.06 2.63 3rubL1 TYR 363 HB3 -0.73 0.01 -0.15 -0.04 2.98 2.07 3rubL1 TYR 363 HD2 -0.10 0.12 -0.10 -0.04 7.15 7.03 3rubL1 TYR 363 HE2 -0.09 0.04 -0.08 -0.04 6.85 6.69 3rubL1 PHE 364 H 0.16 0.20 -0.18 -0.55 8.34 7.97 3rubL1 PHE 364 HA 0.04 0.14 0.67 -0.75 4.62 4.71 3rubL1 PHE 364 HB2 -0.01 0.02 -0.23 -0.04 3.15 2.89 3rubL1 PHE 364 HB3 -0.01 0.12 -0.06 -0.04 3.06 3.07 3rubL1 PHE 364 HD2 0.09 -0.01 -0.26 -0.04 7.28 7.06 3rubL1 PHE 364 HE2 0.18 0.00 -0.29 -0.04 7.38 7.23 3rubL1 PHE 364 HZ 0.21 0.06 -0.68 -0.04 7.32 6.88 3rubL1 THR 365 H 0.07 0.11 0.09 -0.55 8.28 8.00 3rubL1 THR 365 HA -0.14 0.22 0.61 -0.75 4.39 4.33 3rubL1 THR 365 HB -0.07 -0.00 0.12 -0.04 4.32 4.33 3rubL1 THR 365 HG23 -0.51 0.02 -0.23 -0.04 1.22 0.46 3rubL1 GLN 366 H -0.34 0.74 0.30 -0.55 8.47 8.62 3rubL1 GLN 366 HA -0.38 0.15 0.92 -0.75 4.36 4.29 3rubL1 GLN 366 HB2 -0.27 -0.00 -0.05 -0.04 2.15 1.79 3rubL1 GLN 366 HB3 -0.28 -0.03 0.13 -0.04 2.02 1.79 3rubL1 GLN 366 HG2 -1.08 0.04 -0.06 -0.04 2.40 1.26 3rubL1 GLN 366 HG3 -1.57 0.03 -0.43 -0.04 2.39 0.38 3rubL1 GLN 366 HE21 -0.56 0.38 0.24 -0.04 6.97 7.00 3rubL1 GLN 366 HE22 -0.94 0.24 -0.09 -0.04 7.69 6.86 3rubL1 ASP 367 H -0.37 0.26 0.14 -0.55 8.40 7.88 3rubL1 ASP 367 HA -0.03 0.17 0.99 -0.75 4.63 5.00 3rubL1 ASP 367 HB2 0.04 -0.03 0.02 -0.04 2.71 2.70 3rubL1 ASP 367 HB3 -0.03 0.05 0.21 -0.04 2.70 2.89 3rubL1 TRP 368 H 0.24 1.03 0.38 -0.55 7.97 9.07 3rubL1 TRP 368 HA 0.02 0.19 0.73 -0.75 4.62 4.80 3rubL1 TRP 368 HB2 0.05 0.01 0.19 -0.04 3.23 3.43 3rubL1 TRP 368 HB3 0.02 0.03 0.13 -0.04 3.23 3.37 3rubL1 TRP 368 HD1 0.02 0.01 -0.21 -0.04 7.22 7.01 3rubL1 TRP 368 HE1 -0.00 -0.04 0.01 -0.04 10.20 10.13 3rubL1 TRP 368 HE3 -0.04 -0.01 -0.00 -0.04 7.59 7.50 3rubL1 TRP 368 HZ2 -0.03 -0.06 0.01 -0.04 7.44 7.31 3rubL1 TRP 368 HZ3 -0.14 -0.05 -0.06 -0.04 7.13 6.83 3rubL1 TRP 368 HH2 -0.10 -0.11 0.02 -0.04 7.19 6.96 3rubL1 VAL 369 H 0.18 0.02 -0.17 -0.55 8.24 7.72 3rubL1 VAL 369 HA 0.13 -0.05 0.29 -0.75 4.13 3.75 3rubL1 VAL 369 HB 0.09 0.02 0.14 -0.04 2.12 2.33 3rubL1 VAL 369 HG13 0.08 -0.02 -0.01 -0.04 0.97 0.98 3rubL1 VAL 369 HG23 0.11 0.04 -0.18 -0.04 0.95 0.88 3rubL1 SER 370 H 0.17 -0.02 -0.23 -0.55 8.46 7.83 3rubL1 SER 370 HA 0.09 -0.03 0.18 -0.75 4.49 3.98 3rubL1 SER 370 HB2 0.07 0.27 -0.22 -0.04 3.95 4.03 3rubL1 SER 370 HB3 0.05 0.00 0.14 -0.04 3.93 4.08 3rubL1 LEU 371 H 0.17 0.51 -0.32 -0.55 8.37 8.18 3rubL1 LEU 371 HA 0.03 0.13 0.50 -0.75 4.35 4.26 3rubL1 LEU 371 HB2 0.18 0.07 0.10 -0.04 1.64 1.95 3rubL1 LEU 371 HB3 0.04 -0.09 0.05 -0.04 1.64 1.60 3rubL1 LEU 371 HG -0.07 0.10 0.04 -0.04 1.64 1.67 3rubL1 LEU 371 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 3rubL1 LEU 371 HD23 -0.05 -0.03 -0.09 -0.04 0.89 0.68 3rubL1 PRO 372 HA -0.03 -0.10 0.45 -0.51 4.44 4.25 3rubL1 PRO 372 HB2 -0.07 -0.04 -0.12 -0.04 2.28 2.00 3rubL1 PRO 372 HB3 -0.02 -0.08 0.16 -0.04 2.02 2.04 3rubL1 PRO 372 HG2 -0.04 0.22 -0.03 -0.04 2.03 2.13 3rubL1 PRO 372 HG3 -0.02 -0.01 0.11 -0.04 2.03 2.07 3rubL1 PRO 372 HD2 -0.04 0.16 0.24 -0.04 3.68 4.00 3rubL1 PRO 372 HD3 -0.01 0.17 0.31 -0.04 3.65 4.08 3rubL1 GLY 373 H -0.06 -0.09 0.26 -0.55 8.43 7.99 3rubL1 GLY 373 HA2 -0.23 0.37 0.63 -0.51 4.01 4.26 3rubL1 GLY 373 HA3 -0.09 0.08 0.44 -0.51 4.01 3.93 3rubL1 VAL 374 H -0.15 0.71 0.21 -0.55 8.24 8.46 3rubL1 VAL 374 HA -0.07 0.11 0.79 -0.75 4.13 4.21 3rubL1 VAL 374 HB -0.12 -0.03 -0.03 -0.04 2.12 1.90 3rubL1 VAL 374 HG13 -0.11 -0.04 -0.52 -0.04 0.97 0.27 3rubL1 VAL 374 HG23 -0.20 0.07 -0.05 -0.04 0.95 0.72 3rubL1 LEU 375 H -0.01 0.50 0.22 -0.55 8.37 8.53 3rubL1 LEU 375 HA -0.05 0.21 0.51 -0.75 4.35 4.27 3rubL1 LEU 375 HB2 -0.00 0.12 0.23 -0.04 1.64 1.95 3rubL1 LEU 375 HB3 -0.22 -0.14 -0.00 -0.04 1.64 1.24 3rubL1 LEU 375 HG -0.14 -0.03 -0.22 -0.04 1.64 1.20 3rubL1 LEU 375 HD13 -0.02 0.05 -0.17 -0.04 0.93 0.74 3rubL1 LEU 375 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3rubL1 PRO 376 HA -0.05 0.10 0.57 -0.51 4.44 4.55 3rubL1 PRO 376 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 3rubL1 PRO 376 HB3 0.10 0.05 0.09 -0.04 2.02 2.22 3rubL1 PRO 376 HG2 -0.06 -0.07 0.22 -0.04 2.03 2.08 3rubL1 PRO 376 HG3 0.10 0.06 0.16 -0.04 2.03 2.31 3rubL1 PRO 376 HD2 -0.04 0.32 0.37 -0.04 3.68 4.28 3rubL1 PRO 376 HD3 0.00 0.27 0.33 -0.04 3.65 4.20 3rubL1 VAL 377 H -0.17 0.66 0.36 -0.55 8.24 8.55 3rubL1 VAL 377 HA -0.31 0.28 0.95 -0.75 4.13 4.29 3rubL1 VAL 377 HB -0.47 -0.13 -0.13 -0.04 2.12 1.35 3rubL1 VAL 377 HG13 -0.46 -0.02 -0.29 -0.04 0.97 0.16 3rubL1 VAL 377 HG23 -0.27 0.02 -0.23 -0.04 0.95 0.43 3rubL1 ALA 378 H -0.41 0.68 0.25 -0.55 8.40 8.37 3rubL1 ALA 378 HA -0.22 0.42 0.90 -0.75 4.34 4.68 3rubL1 ALA 378 HB3 -0.57 -0.02 0.09 -0.04 1.41 0.86 3rubL1 SER 379 H -0.11 0.47 0.15 -0.55 8.46 8.43 3rubL1 SER 379 HA -0.18 0.25 0.75 -0.75 4.49 4.55 3rubL1 SER 379 HB2 -0.03 -0.12 0.02 -0.04 3.95 3.79 3rubL1 SER 379 HB3 -0.09 0.07 -0.20 -0.04 3.93 3.67 3rubL1 GLY 380 H -0.08 0.09 0.10 -0.55 8.43 8.00 3rubL1 GLY 380 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 3rubL1 GLY 380 HA3 -0.02 0.27 0.85 -0.51 4.01 4.60 3rubL1 GLY 381 H -0.05 0.04 0.16 -0.55 8.43 8.04 3rubL1 GLY 381 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 3rubL1 GLY 381 HA3 -0.01 0.17 0.37 -0.51 4.01 4.02 3rubL1 ILE 382 H -0.16 -0.06 -0.21 -0.55 8.25 7.27 3rubL1 ILE 382 HA -0.26 0.08 0.40 -0.75 4.18 3.65 3rubL1 ILE 382 HB -0.01 -0.04 0.01 -0.04 1.89 1.81 3rubL1 ILE 382 HG12 -0.11 0.01 -0.12 -0.04 1.49 1.22 3rubL1 ILE 382 HG13 -0.14 -0.11 -0.27 -0.04 1.21 0.65 3rubL1 ILE 382 HG23 0.23 0.01 -0.30 -0.04 0.93 0.84 3rubL1 ILE 382 HD13 -0.25 0.07 -0.17 -0.04 0.88 0.49 3rubL1 HIS 383 H 0.48 0.15 0.19 -0.55 8.41 8.68 3rubL1 HIS 383 HA -0.47 0.20 0.75 -0.75 4.63 4.35 3rubL1 HIS 383 HB2 -1.66 0.01 0.02 -0.04 3.26 1.59 3rubL1 HIS 383 HB3 -2.95 -0.03 0.07 -0.04 3.20 0.26 3rubL1 HIS 383 HD2 -0.35 0.01 0.02 -0.04 6.97 6.61 3rubL1 HIS 383 HE1 0.09 -0.04 -0.11 -0.04 7.75 7.65 3rubL1 VAL 384 H -0.63 0.27 0.10 -0.55 8.24 7.42 3rubL1 VAL 384 HA -0.38 0.14 0.50 -0.75 4.13 3.64 3rubL1 VAL 384 HB -0.28 0.06 0.02 -0.04 2.12 1.88 3rubL1 VAL 384 HG13 -0.33 0.03 -0.09 -0.04 0.97 0.54 3rubL1 VAL 384 HG23 -0.25 0.02 -0.00 -0.04 0.95 0.67 3rubL1 TRP 385 H -1.23 0.13 -0.18 -0.55 7.97 6.14 3rubL1 TRP 385 HA -0.59 0.14 0.33 -0.75 4.62 3.74 3rubL1 TRP 385 HB2 -1.05 0.04 0.10 -0.04 3.23 2.28 3rubL1 TRP 385 HB3 -2.39 0.04 0.04 -0.04 3.23 0.88 3rubL1 TRP 385 HD1 -0.46 0.02 -0.24 -0.04 7.22 6.50 3rubL1 TRP 385 HE1 -0.29 0.04 -0.07 -0.04 10.20 9.85 3rubL1 TRP 385 HE3 -0.81 0.02 0.01 -0.04 7.59 6.77 3rubL1 TRP 385 HZ2 -0.28 0.05 -0.03 -0.04 7.44 7.13 3rubL1 TRP 385 HZ3 -0.17 0.30 0.09 -0.04 7.13 7.30 3rubL1 TRP 385 HH2 -0.33 0.06 0.01 -0.04 7.19 6.89 3rubL1 HIS 386 H -0.69 0.31 -0.82 -0.55 8.41 6.68 3rubL1 HIS 386 HA 0.01 0.18 0.77 -0.75 4.63 4.84 3rubL1 HIS 386 HB2 -0.17 0.11 0.05 -0.04 3.26 3.22 3rubL1 HIS 386 HB3 -0.02 -0.07 0.11 -0.04 3.20 3.18 3rubL1 HIS 386 HD2 0.15 0.02 -0.04 -0.04 6.97 7.05 3rubL1 HIS 386 HE1 0.31 0.13 0.02 -0.04 7.75 8.16 3rubL1 MET 387 H -0.13 0.73 -0.17 -0.55 8.47 8.35 3rubL1 MET 387 HA 0.04 -0.02 0.29 -0.75 4.52 4.07 3rubL1 MET 387 HB2 -0.11 0.05 0.16 -0.04 2.15 2.21 3rubL1 MET 387 HB3 -0.05 0.05 0.00 -0.04 2.03 1.99 3rubL1 MET 387 HG2 -0.02 0.03 -0.32 -0.04 2.63 2.28 3rubL1 MET 387 HG3 0.03 -0.04 -0.05 -0.04 2.56 2.45 3rubL1 MET 387 HE3 -0.25 -0.01 0.01 -0.04 2.10 1.81 3rubL1 PRO 388 HA 0.05 0.10 0.38 -0.51 4.44 4.46 3rubL1 PRO 388 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 3rubL1 PRO 388 HB3 0.07 0.06 0.09 -0.04 2.02 2.20 3rubL1 PRO 388 HG2 0.08 0.07 -0.00 -0.04 2.03 2.13 3rubL1 PRO 388 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 3rubL1 PRO 388 HD2 0.03 0.18 -0.37 -0.04 3.68 3.48 3rubL1 PRO 388 HD3 -0.03 0.19 0.04 -0.04 3.65 3.80 3rubL1 ALA 389 H 0.09 0.22 -0.26 -0.55 8.40 7.91 3rubL1 ALA 389 HA 0.06 0.06 0.40 -0.75 4.34 4.11 3rubL1 ALA 389 HB3 0.09 0.03 0.00 -0.04 1.41 1.50 3rubL1 LEU 390 H 0.10 0.46 -0.13 -0.55 8.37 8.25 3rubL1 LEU 390 HA 0.23 -0.01 0.52 -0.75 4.35 4.33 3rubL1 LEU 390 HB2 0.11 0.12 0.07 -0.04 1.64 1.90 3rubL1 LEU 390 HB3 0.16 0.04 -0.06 -0.04 1.64 1.75 3rubL1 LEU 390 HG 0.12 -0.00 0.01 -0.04 1.64 1.72 3rubL1 LEU 390 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 3rubL1 LEU 390 HD23 0.27 -0.03 0.01 -0.04 0.89 1.09 3rubL1 THR 391 H 0.09 0.61 -0.13 -0.55 8.28 8.31 3rubL1 THR 391 HA 0.10 0.11 0.20 -0.75 4.39 4.04 3rubL1 THR 391 HB 0.06 0.04 0.05 -0.04 4.32 4.43 3rubL1 THR 391 HG23 0.05 0.00 -0.16 -0.04 1.22 1.07 3rubL1 GLU 392 H 0.06 0.29 -0.40 -0.55 8.60 8.00 3rubL1 GLU 392 HA 0.03 0.01 0.35 -0.75 4.29 3.93 3rubL1 GLU 392 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 3rubL1 GLU 392 HB3 0.03 0.10 0.23 -0.04 1.99 2.31 3rubL1 GLU 392 HG2 0.02 -0.11 -0.04 -0.04 2.34 2.17 3rubL1 GLU 392 HG3 -0.01 0.08 -0.25 -0.04 2.34 2.12 3rubL1 ILE 393 H -0.01 0.64 -0.08 -0.55 8.25 8.25 3rubL1 ILE 393 HA -0.12 0.03 0.44 -0.75 4.18 3.77 3rubL1 ILE 393 HB -0.27 -0.01 0.18 -0.04 1.89 1.75 3rubL1 ILE 393 HG12 -0.13 -0.04 0.01 -0.04 1.49 1.29 3rubL1 ILE 393 HG13 -0.06 -0.00 0.05 -0.04 1.21 1.16 3rubL1 ILE 393 HG23 -0.66 -0.03 -0.12 -0.04 0.93 0.09 3rubL1 ILE 393 HD13 -0.06 -0.05 -0.09 -0.04 0.88 0.64 3rubL1 PHE 394 H 0.10 0.62 -0.03 -0.55 8.34 8.47 3rubL1 PHE 394 HA -0.02 0.08 0.60 -0.75 4.62 4.53 3rubL1 PHE 394 HB2 -0.02 0.11 -0.05 -0.04 3.15 3.15 3rubL1 PHE 394 HB3 -0.02 0.03 -0.14 -0.04 3.06 2.88 3rubL1 PHE 394 HD2 -0.03 0.09 -0.01 -0.04 7.28 7.28 3rubL1 PHE 394 HE2 -0.04 -0.09 -0.08 -0.04 7.38 7.13 3rubL1 PHE 394 HZ -0.04 -0.06 -0.17 -0.04 7.32 7.00 3rubL1 GLY 395 H 0.11 0.46 -0.18 -0.55 8.43 8.28 3rubL1 GLY 395 HA2 0.06 0.11 0.30 -0.51 4.01 3.97 3rubL1 GLY 395 HA3 0.06 0.01 0.46 -0.51 4.01 4.03 3rubL1 ASP 396 H 0.05 0.11 0.08 -0.55 8.40 8.08 3rubL1 ASP 396 HA 0.04 0.07 0.29 -0.75 4.63 4.27 3rubL1 ASP 396 HB2 0.04 -0.01 0.06 -0.04 2.71 2.77 3rubL1 ASP 396 HB3 0.04 -0.01 -0.15 -0.04 2.70 2.54 3rubL1 ASP 397 H 0.05 0.13 -0.24 -0.55 8.40 7.79 3rubL1 ASP 397 HA 0.01 0.13 0.61 -0.75 4.63 4.62 3rubL1 ASP 397 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 3rubL1 ASP 397 HB3 0.01 0.01 0.06 -0.04 2.70 2.75 3rubL1 SER 398 H -0.03 0.57 0.23 -0.55 8.46 8.68 3rubL1 SER 398 HA -0.13 0.20 0.73 -0.75 4.49 4.53 3rubL1 SER 398 HB2 -0.38 -0.09 -0.10 -0.04 3.95 3.34 3rubL1 SER 398 HB3 -0.02 0.11 -0.48 -0.04 3.93 3.50 3rubL1 VAL 399 H -0.26 0.60 0.37 -0.55 8.24 8.40 3rubL1 VAL 399 HA -0.09 0.32 0.90 -0.75 4.13 4.50 3rubL1 VAL 399 HB -0.24 -0.10 0.04 -0.04 2.12 1.78 3rubL1 VAL 399 HG13 0.06 -0.04 -0.38 -0.04 0.97 0.57 3rubL1 VAL 399 HG23 -0.30 0.01 -0.22 -0.04 0.95 0.40 3rubL1 LEU 400 H -0.16 0.81 0.40 -0.55 8.37 8.87 3rubL1 LEU 400 HA -0.39 0.10 0.79 -0.75 4.35 4.10 3rubL1 LEU 400 HB2 -0.15 0.01 0.06 -0.04 1.64 1.52 3rubL1 LEU 400 HB3 -0.30 -0.08 -0.04 -0.04 1.64 1.18 3rubL1 LEU 400 HG -0.10 0.13 -0.19 -0.04 1.64 1.44 3rubL1 LEU 400 HD13 0.06 0.00 -0.14 -0.04 0.93 0.81 3rubL1 LEU 400 HD23 -0.26 0.02 -0.22 -0.04 0.89 0.39 3rubL1 GLN 401 H -0.50 0.85 0.35 -0.55 8.47 8.64 3rubL1 GLN 401 HA -0.39 0.27 0.69 -0.75 4.36 4.17 3rubL1 GLN 401 HB2 -0.23 0.04 -0.27 -0.04 2.15 1.65 3rubL1 GLN 401 HB3 -0.22 -0.04 0.06 -0.04 2.02 1.78 3rubL1 GLN 401 HG2 0.02 -0.04 -0.25 -0.04 2.40 2.09 3rubL1 GLN 401 HG3 0.01 -0.09 -0.30 -0.04 2.39 1.96 3rubL1 GLN 401 HE21 -0.05 0.05 -0.48 -0.04 6.97 6.45 3rubL1 GLN 401 HE22 -0.00 -0.07 -0.65 -0.04 7.69 6.92 3rubL1 PHE 402 H -0.19 0.75 0.30 -0.55 8.34 8.65 3rubL1 PHE 402 HA -0.10 0.04 0.96 -0.75 4.62 4.76 3rubL1 PHE 402 HB2 -0.08 0.05 -0.02 -0.04 3.15 3.06 3rubL1 PHE 402 HB3 -0.13 -0.11 -0.06 -0.04 3.06 2.71 3rubL1 PHE 402 HD2 -0.14 0.06 -0.17 -0.04 7.28 6.99 3rubL1 PHE 402 HE2 -0.11 0.02 -0.21 -0.04 7.38 7.04 3rubL1 PHE 402 HZ -0.09 0.07 -0.16 -0.04 7.32 7.10 3rubL1 GLY 403 H 0.04 0.06 0.17 -0.55 8.43 8.15 3rubL1 GLY 403 HA2 0.03 0.34 0.83 -0.51 4.01 4.70 3rubL1 GLY 403 HA3 0.03 0.03 0.35 -0.51 4.01 3.90 3rubL1 GLY 404 H 0.03 0.11 0.18 -0.55 8.43 8.20 3rubL1 GLY 404 HA2 0.05 0.13 0.40 -0.51 4.01 4.08 3rubL1 GLY 404 HA3 0.08 0.11 0.29 -0.51 4.01 3.99 3rubL1 MET 405 H 0.02 -0.08 -0.30 -0.55 8.47 7.56 3rubL1 THR 406 H 0.03 0.10 -0.42 -0.55 8.28 7.44 3rubL1 THR 406 HA -0.06 0.19 0.57 -0.75 4.39 4.34 3rubL1 THR 406 HB -0.02 0.07 -0.06 -0.04 4.32 4.27 3rubL1 THR 406 HG23 0.00 0.00 -0.19 -0.04 1.22 1.00 3rubL1 LEU 407 H 0.02 0.39 0.17 -0.55 8.37 8.41 3rubL1 LEU 407 HA 0.02 0.03 0.40 -0.75 4.35 4.04 3rubL1 LEU 407 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 3rubL1 LEU 407 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 3rubL1 LEU 407 HG -0.00 0.17 0.24 -0.04 1.64 2.01 3rubL1 LEU 407 HD13 -0.04 -0.01 0.15 -0.04 0.93 0.99 3rubL1 LEU 407 HD23 -0.01 -0.04 0.05 -0.04 0.89 0.85 3rubL1 GLY 408 H 0.05 -0.01 -0.37 -0.55 8.43 7.55 3rubL1 GLY 408 HA2 0.05 0.04 0.48 -0.51 4.01 4.07 3rubL1 GLY 408 HA3 0.06 0.13 0.34 -0.51 4.01 4.03 3rubL1 HIS 409 H 0.12 0.22 -0.68 -0.55 8.41 7.52 3rubL1 HIS 409 HA -0.05 0.10 0.47 -0.75 4.63 4.40 3rubL1 HIS 409 HB2 -0.08 0.14 0.11 -0.04 3.26 3.39 3rubL1 HIS 409 HB3 -0.02 0.15 0.04 -0.04 3.20 3.32 3rubL1 HIS 409 HD2 -0.20 0.02 0.05 -0.04 6.97 6.79 3rubL1 HIS 409 HE1 -1.31 -0.00 -0.04 -0.04 7.75 6.36 3rubL1 PRO 410 HA 0.08 0.10 0.36 -0.51 4.44 4.47 3rubL1 PRO 410 HB2 0.25 0.02 -0.04 -0.04 2.28 2.46 3rubL1 PRO 410 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 3rubL1 PRO 410 HG2 -1.04 -0.04 0.00 -0.04 2.03 0.91 3rubL1 PRO 410 HG3 -0.47 0.16 0.05 -0.04 2.03 1.73 3rubL1 PRO 410 HD2 -1.47 0.06 0.16 -0.04 3.68 2.38 3rubL1 PRO 410 HD3 -0.35 0.19 0.20 -0.04 3.65 3.65 3rubL1 TRP 411 H 0.72 0.06 -0.41 -0.55 7.97 7.79 3rubL1 TRP 411 HA 0.08 0.25 0.92 -0.75 4.62 5.11 3rubL1 TRP 411 HB2 0.19 -0.03 -0.01 -0.04 3.23 3.34 3rubL1 TRP 411 HB3 0.07 0.00 0.16 -0.04 3.23 3.42 3rubL1 TRP 411 HD1 0.03 0.05 -0.86 -0.04 7.22 6.40 3rubL1 TRP 411 HE1 0.01 0.02 -0.06 -0.04 10.20 10.12 3rubL1 TRP 411 HE3 0.04 -0.02 -0.01 -0.04 7.59 7.55 3rubL1 TRP 411 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.41 3rubL1 TRP 411 HZ3 0.02 -0.03 -0.09 -0.04 7.13 6.99 3rubL1 TRP 411 HH2 0.03 -0.02 -0.10 -0.04 7.19 7.05 3rubL1 GLY 412 H 0.26 0.48 -0.26 -0.55 8.43 8.37 3rubL1 GLY 412 HA2 0.09 0.11 0.29 -0.51 4.01 4.00 3rubL1 GLY 412 HA3 0.10 0.13 0.75 -0.51 4.01 4.48 3rubL1 ASN 413 H 0.02 0.14 0.12 -0.55 8.53 8.26 3rubL1 ASN 413 HA -0.02 0.12 0.21 -0.75 4.76 4.31 3rubL1 ASN 413 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.85 3rubL1 ASN 413 HB3 -0.05 0.04 -0.25 -0.04 2.79 2.48 3rubL1 ASN 413 HD21 -0.04 -0.03 0.07 -0.04 7.03 6.98 3rubL1 ASN 413 HD22 -0.04 0.24 0.12 -0.04 7.74 8.02 3rubL1 ALA 414 H -0.04 0.08 -0.16 -0.55 8.40 7.74 3rubL1 ALA 414 HA -0.10 0.25 0.38 -0.75 4.34 4.12 3rubL1 ALA 414 HB3 -0.07 0.03 0.03 -0.04 1.41 1.35 3rubL1 PRO 415 HA -0.10 0.04 0.48 -0.51 4.44 4.35 3rubL1 PRO 415 HB2 -0.15 0.02 -0.11 -0.04 2.28 2.00 3rubL1 PRO 415 HB3 0.25 -0.01 0.05 -0.04 2.02 2.26 3rubL1 PRO 415 HG2 0.25 0.33 -0.03 -0.04 2.03 2.54 3rubL1 PRO 415 HG3 0.14 0.03 0.02 -0.04 2.03 2.18 3rubL1 PRO 415 HD2 0.02 0.15 -0.65 -0.04 3.68 3.16 3rubL1 PRO 415 HD3 0.01 0.02 0.04 -0.04 3.65 3.67 3rubL1 GLY 416 H -0.25 0.54 -0.36 -0.55 8.43 7.81 3rubL1 GLY 416 HA2 -0.52 -0.04 0.39 -0.51 4.01 3.32 3rubL1 GLY 416 HA3 -0.16 0.20 0.39 -0.51 4.01 3.93 3rubL1 ALA 417 H -0.15 0.47 -0.41 -0.55 8.40 7.76 3rubL1 ALA 417 HA -0.12 -0.11 0.43 -0.75 4.34 3.78 3rubL1 ALA 417 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.35 3rubL1 VAL 418 H -0.14 0.50 0.08 -0.55 8.24 8.12 3rubL1 VAL 418 HA -0.07 0.18 0.50 -0.75 4.13 3.99 3rubL1 VAL 418 HB -0.12 -0.07 0.23 -0.04 2.12 2.12 3rubL1 VAL 418 HG13 -0.03 -0.04 0.01 -0.04 0.97 0.87 3rubL1 VAL 418 HG23 -0.05 0.13 0.12 -0.04 0.95 1.11 3rubL1 ALA 419 H -0.25 0.84 -0.22 -0.55 8.40 8.22 3rubL1 ALA 419 HA -0.21 -0.12 0.17 -0.75 4.34 3.42 3rubL1 ALA 419 HB3 -0.22 0.03 -0.04 -0.04 1.41 1.15 3rubL1 ASN 420 H -0.27 0.58 -0.16 -0.55 8.53 8.13 3rubL1 ASN 420 HA -0.36 -0.11 0.35 -0.75 4.76 3.89 3rubL1 ASN 420 HB2 -0.37 0.17 -0.02 -0.04 2.88 2.61 3rubL1 ASN 420 HB3 -0.66 -0.05 -0.12 -0.04 2.79 1.92 3rubL1 ASN 420 HD21 -0.45 -0.13 -0.21 -0.04 7.03 6.20 3rubL1 ASN 420 HD22 -0.36 0.48 -0.03 -0.04 7.74 7.78 3rubL1 ARG 421 H -0.14 0.61 -0.30 -0.55 8.46 8.08 3rubL1 ARG 421 HA -0.04 0.02 0.50 -0.75 4.34 4.07 3rubL1 ARG 421 HB2 -0.05 0.03 -0.02 -0.04 1.90 1.83 3rubL1 ARG 421 HB3 -0.05 0.10 0.18 -0.04 1.80 1.99 3rubL1 ARG 421 HG2 -0.01 0.04 0.04 -0.04 1.67 1.69 3rubL1 ARG 421 HG3 0.01 -0.10 -0.18 -0.04 1.67 1.36 3rubL1 ARG 421 HD2 -0.01 -0.15 0.08 -0.04 3.22 3.11 3rubL1 ARG 421 HD3 -0.03 0.28 0.09 -0.04 3.22 3.52 3rubL1 VAL 422 H -0.08 0.93 0.07 -0.55 8.24 8.61 3rubL1 VAL 422 HA 0.09 0.07 0.49 -0.75 4.13 4.03 3rubL1 VAL 422 HB 0.09 -0.02 0.07 -0.04 2.12 2.22 3rubL1 VAL 422 HG13 -0.02 0.10 0.03 -0.04 0.97 1.05 3rubL1 VAL 422 HG23 -0.32 -0.00 -0.12 -0.04 0.95 0.47 3rubL1 ALA 423 H -0.14 0.66 -0.09 -0.55 8.40 8.28 3rubL1 ALA 423 HA -0.09 -0.03 0.30 -0.75 4.34 3.77 3rubL1 ALA 423 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 3rubL1 LEU 424 H -0.06 0.74 -0.17 -0.55 8.37 8.33 3rubL1 LEU 424 HA 0.01 -0.09 0.35 -0.75 4.35 3.87 3rubL1 LEU 424 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 3rubL1 LEU 424 HB3 0.01 0.17 0.13 -0.04 1.64 1.90 3rubL1 LEU 424 HG 0.03 -0.01 -0.25 -0.04 1.64 1.36 3rubL1 LEU 424 HD13 0.05 -0.04 -0.00 -0.04 0.93 0.89 3rubL1 LEU 424 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 3rubL1 GLU 425 H 0.03 0.59 -0.23 -0.55 8.60 8.45 3rubL1 GLU 425 HA 0.05 0.04 0.53 -0.75 4.29 4.15 3rubL1 GLU 425 HB2 0.11 0.06 0.19 -0.04 2.09 2.41 3rubL1 GLU 425 HB3 0.08 -0.07 0.07 -0.04 1.99 2.03 3rubL1 GLU 425 HG2 0.03 -0.04 0.02 -0.04 2.34 2.32 3rubL1 GLU 425 HG3 0.03 0.32 0.09 -0.04 2.34 2.75 3rubL1 ALA 426 H 0.10 0.81 -0.02 -0.55 8.40 8.73 3rubL1 ALA 426 HA 0.16 -0.01 0.42 -0.75 4.34 4.15 3rubL1 ALA 426 HB3 0.13 0.04 0.08 -0.04 1.41 1.61 3rubL1 CYS 427 H 0.05 0.54 -0.20 -0.55 8.50 8.34 3rubL1 CYS 427 HA 0.06 -0.06 0.35 -0.75 4.58 4.17 3rubL1 CYS 427 HB2 0.04 0.25 0.04 -0.04 2.97 3.25 3rubL1 CYS 427 HB3 0.05 -0.07 -0.08 -0.04 2.97 2.83 3rubL1 VAL 428 H 0.05 0.45 -0.23 -0.55 8.24 7.96 3rubL1 VAL 428 HA 0.04 0.03 0.61 -0.75 4.13 4.05 3rubL1 VAL 428 HB 0.04 0.07 0.19 -0.04 2.12 2.39 3rubL1 VAL 428 HG13 0.03 0.02 -0.10 -0.04 0.97 0.89 3rubL1 VAL 428 HG23 0.04 0.01 0.08 -0.04 0.95 1.04 3rubL1 LYS 429 H 0.05 0.66 -0.02 -0.55 8.42 8.56 3rubL1 LYS 429 HA 0.03 0.06 0.53 -0.75 4.32 4.18 3rubL1 LYS 429 HB2 0.04 0.06 0.14 -0.04 1.87 2.06 3rubL1 LYS 429 HB3 0.06 0.06 0.21 -0.04 1.79 2.08 3rubL1 LYS 429 HG2 0.03 -0.03 -0.21 -0.04 1.46 1.20 3rubL1 LYS 429 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 3rubL1 LYS 429 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3rubL1 LYS 429 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3rubL1 LYS 429 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3rubL1 LYS 429 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 3rubL1 ALA 430 H 0.06 0.70 -0.06 -0.55 8.40 8.56 3rubL1 ALA 430 HA 0.05 -0.00 0.32 -0.75 4.34 3.95 3rubL1 ALA 430 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 3rubL1 ARG 431 H 0.04 0.55 -0.28 -0.55 8.46 8.22 3rubL1 ARG 431 HA 0.04 0.08 0.40 -0.75 4.34 4.09 3rubL1 ARG 431 HB2 0.04 -0.04 0.13 -0.04 1.90 1.99 3rubL1 ARG 431 HB3 0.04 0.14 0.18 -0.04 1.80 2.12 3rubL1 ARG 431 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 3rubL1 ARG 431 HG3 0.03 -0.09 0.02 -0.04 1.67 1.59 3rubL1 ARG 431 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 3rubL1 ARG 431 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.14 3rubL1 ASN 432 H 0.03 0.56 -0.25 -0.55 8.53 8.33 3rubL1 ASN 432 HA 0.02 -0.01 0.49 -0.75 4.76 4.51 3rubL1 ASN 432 HB2 0.02 0.08 0.24 -0.04 2.88 3.19 3rubL1 ASN 432 HB3 0.02 -0.09 0.09 -0.04 2.79 2.77 3rubL1 ASN 432 HD21 0.03 0.00 0.02 -0.04 7.03 7.05 3rubL1 ASN 432 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 3rubL1 GLU 433 H 0.03 0.52 -0.21 -0.55 8.60 8.39 3rubL1 GLU 433 HA 0.02 0.05 0.52 -0.75 4.29 4.12 3rubL1 GLU 433 HB2 0.03 0.03 0.14 -0.04 2.09 2.25 3rubL1 GLU 433 HB3 0.02 -0.09 0.14 -0.04 1.99 2.02 3rubL1 GLU 433 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.28 3rubL1 GLU 433 HG3 0.02 0.29 -0.00 -0.04 2.34 2.60 3rubL1 GLY 434 H 0.02 0.49 -0.60 -0.55 8.43 7.80 3rubL1 GLY 434 HA2 0.02 0.01 0.31 -0.51 4.01 3.85 3rubL1 GLY 434 HA3 0.02 0.08 0.83 -0.51 4.01 4.44 3rubL1 ARG 435 H 0.03 0.49 -0.10 -0.55 8.46 8.33 3rubL1 ARG 435 HA 0.03 0.06 0.44 -0.75 4.34 4.11 3rubL1 ARG 435 HB2 0.04 -0.02 -0.21 -0.04 1.90 1.67 3rubL1 ARG 435 HB3 0.05 -0.09 -0.11 -0.04 1.80 1.61 3rubL1 ARG 435 HG2 0.03 0.05 -0.12 -0.04 1.67 1.59 3rubL1 ARG 435 HG3 0.04 0.05 -0.01 -0.04 1.67 1.70 3rubL1 ARG 435 HD2 0.05 -0.07 -0.05 -0.04 3.22 3.11 3rubL1 ARG 435 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 3rubL1 ASP 436 H 0.04 0.13 0.10 -0.55 8.40 8.12 3rubL1 ASP 436 HA 0.03 0.21 0.70 -0.75 4.63 4.82 3rubL1 ASP 436 HB2 0.03 0.17 0.09 -0.04 2.71 2.96 3rubL1 ASP 436 HB3 0.04 -0.07 0.20 -0.04 2.70 2.82 3rubL1 LEU 437 H 0.04 0.34 0.14 -0.55 8.37 8.34 3rubL1 LEU 437 HA 0.06 0.07 0.30 -0.75 4.35 4.03 3rubL1 LEU 437 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 3rubL1 LEU 437 HB3 0.06 -0.02 0.00 -0.04 1.64 1.64 3rubL1 LEU 437 HG 0.04 0.09 0.01 -0.04 1.64 1.74 3rubL1 LEU 437 HD13 0.05 0.05 0.00 -0.04 0.93 0.98 3rubL1 LEU 437 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 3rubL1 ALA 438 H 0.04 0.12 -0.18 -0.55 8.40 7.84 3rubL1 ALA 438 HA 0.05 0.10 0.38 -0.75 4.34 4.12 3rubL1 ALA 438 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 3rubL1 GLN 439 H 0.05 0.04 -0.30 -0.55 8.47 7.71 3rubL1 GLN 439 HA 0.04 0.19 0.74 -0.75 4.36 4.58 3rubL1 GLN 439 HB2 0.04 -0.03 0.11 -0.04 2.15 2.24 3rubL1 GLN 439 HB3 0.04 0.03 -0.03 -0.04 2.02 2.03 3rubL1 GLN 439 HG2 0.03 0.05 0.02 -0.04 2.40 2.45 3rubL1 GLN 439 HG3 0.03 -0.07 -0.08 -0.04 2.39 2.23 3rubL1 GLN 439 HE21 0.02 0.02 0.00 -0.04 6.97 6.98 3rubL1 GLN 439 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 3rubL1 GLU 440 H 0.06 0.74 0.01 -0.55 8.60 8.87 3rubL1 GLU 440 HA 0.09 0.25 0.92 -0.75 4.29 4.79 3rubL1 GLU 440 HB2 0.07 0.10 -0.03 -0.04 2.09 2.19 3rubL1 GLU 440 HB3 0.08 -0.08 0.14 -0.04 1.99 2.09 3rubL1 GLU 440 HG2 0.06 0.05 -0.09 -0.04 2.34 2.32 3rubL1 GLU 440 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 3rubL1 GLY 441 H 0.10 0.31 -0.36 -0.55 8.43 7.93 3rubL1 GLY 441 HA2 0.11 0.03 0.34 -0.51 4.01 3.98 3rubL1 GLY 441 HA3 0.13 0.10 0.30 -0.51 4.01 4.03 3rubL1 ASN 442 H 0.21 0.20 -0.13 -0.55 8.53 8.27 3rubL1 ASN 442 HA 0.65 0.02 0.42 -0.75 4.76 5.10 3rubL1 ASN 442 HB2 0.21 0.05 0.06 -0.04 2.88 3.15 3rubL1 ASN 442 HB3 0.33 0.05 0.02 -0.04 2.79 3.15 3rubL1 ASN 442 HD21 0.08 0.01 0.01 -0.04 7.03 7.09 3rubL1 ASN 442 HD22 -0.03 0.06 0.02 -0.04 7.74 7.75 3rubL1 GLU 443 H 0.22 0.15 -0.37 -0.55 8.60 8.06 3rubL1 GLU 443 HA 0.19 0.08 0.30 -0.75 4.29 4.11 3rubL1 GLU 443 HB2 0.13 0.05 0.10 -0.04 2.09 2.32 3rubL1 GLU 443 HB3 0.10 0.02 -0.10 -0.04 1.99 1.97 3rubL1 GLU 443 HG2 0.13 0.01 -0.00 -0.04 2.34 2.44 3rubL1 GLU 443 HG3 0.08 0.02 -0.01 -0.04 2.34 2.39 3rubL1 ILE 444 H 0.15 0.54 -0.11 -0.55 8.25 8.28 3rubL1 ILE 444 HA 0.10 0.04 0.37 -0.75 4.18 3.94 3rubL1 ILE 444 HB 0.10 0.08 0.10 -0.04 1.89 2.14 3rubL1 ILE 444 HG12 0.08 0.00 -0.05 -0.04 1.49 1.48 3rubL1 ILE 444 HG13 0.09 0.01 -0.02 -0.04 1.21 1.24 3rubL1 ILE 444 HG23 0.08 0.00 -0.22 -0.04 0.93 0.75 3rubL1 ILE 444 HD13 0.07 -0.02 -0.26 -0.04 0.88 0.63 3rubL1 ILE 445 H 0.16 0.57 -0.12 -0.55 8.25 8.31 3rubL1 ILE 445 HA 0.01 0.02 0.29 -0.75 4.18 3.74 3rubL1 ILE 445 HB 0.25 0.09 0.15 -0.04 1.89 2.35 3rubL1 ILE 445 HG12 0.05 0.19 0.03 -0.04 1.49 1.72 3rubL1 ILE 445 HG13 -0.16 -0.11 -0.07 -0.04 1.21 0.83 3rubL1 ILE 445 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.42 3rubL1 ILE 445 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 3rubL1 ARG 446 H 0.36 0.64 -0.04 -0.55 8.46 8.86 3rubL1 ARG 446 HA 0.12 -0.06 0.33 -0.75 4.34 3.97 3rubL1 ARG 446 HB2 0.17 0.44 0.22 -0.04 1.90 2.68 3rubL1 ARG 446 HB3 -0.11 0.05 0.02 -0.04 1.80 1.72 3rubL1 ARG 446 HG2 -0.27 -0.07 0.04 -0.04 1.67 1.33 3rubL1 ARG 446 HG3 -1.59 -0.02 -0.02 -0.04 1.67 0.00 3rubL1 ARG 446 HD2 -0.31 0.00 -0.12 -0.04 3.22 2.76 3rubL1 ARG 446 HD3 -0.70 -0.00 -0.04 -0.04 3.22 2.44 3rubL1 GLU 447 H 0.07 0.63 -0.23 -0.55 8.60 8.52 3rubL1 GLU 447 HA 0.04 0.01 0.46 -0.75 4.29 4.04 3rubL1 GLU 447 HB2 0.15 0.06 0.03 -0.04 2.09 2.29 3rubL1 GLU 447 HB3 0.13 -0.07 0.05 -0.04 1.99 2.07 3rubL1 GLU 447 HG2 0.05 -0.09 0.01 -0.04 2.34 2.27 3rubL1 GLU 447 HG3 0.08 0.73 0.16 -0.04 2.34 3.27 3rubL1 ALA 448 H 0.02 0.62 -0.08 -0.55 8.40 8.41 3rubL1 ALA 448 HA -0.28 0.01 0.43 -0.75 4.34 3.75 3rubL1 ALA 448 HB3 -0.16 0.02 0.09 -0.04 1.41 1.31 3rubL1 CYS 449 H -0.14 0.50 -0.26 -0.55 8.50 8.05 3rubL1 CYS 449 HA -0.28 -0.05 0.24 -0.75 4.58 3.74 3rubL1 CYS 449 HB2 -0.05 0.22 -0.04 -0.04 2.97 3.06 3rubL1 CYS 449 HB3 -0.07 -0.08 -0.05 -0.04 2.97 2.72 3rubL1 LYS 450 H -0.12 0.38 -0.67 -0.55 8.42 7.46 3rubL1 LYS 450 HA -0.02 0.00 0.32 -0.75 4.32 3.87 3rubL1 LYS 450 HB2 0.12 0.33 0.18 -0.04 1.87 2.46 3rubL1 LYS 450 HB3 0.12 -0.06 -0.04 -0.04 1.79 1.77 3rubL1 LYS 450 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 3rubL1 LYS 450 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 3rubL1 LYS 450 HD2 0.08 0.08 0.08 -0.04 1.69 1.89 3rubL1 LYS 450 HD3 0.05 -0.05 0.02 -0.04 1.68 1.65 3rubL1 LYS 450 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 3rubL1 LYS 450 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.94 3rubL1 TRP 451 H -0.52 0.36 -0.25 -0.55 7.97 7.02 3rubL1 TRP 451 HA 0.02 0.18 0.82 -0.75 4.62 4.88 3rubL1 TRP 451 HB2 0.01 -0.03 0.16 -0.04 3.23 3.33 3rubL1 TRP 451 HB3 0.01 -0.01 -0.07 -0.04 3.23 3.12 3rubL1 TRP 451 HD1 0.01 0.05 0.01 -0.04 7.22 7.25 3rubL1 TRP 451 HE1 0.01 -0.05 -0.04 -0.04 10.20 10.07 3rubL1 TRP 451 HE3 0.01 -0.02 0.03 -0.04 7.59 7.56 3rubL1 TRP 451 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 3rubL1 TRP 451 HZ3 -0.00 -0.02 0.00 -0.04 7.13 7.07 3rubL1 TRP 451 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 3rubL1 SER 452 H -0.45 0.31 -0.24 -0.55 8.46 7.54 3rubL1 SER 452 HA -0.10 0.28 0.97 -0.75 4.49 4.88 3rubL1 SER 452 HB2 -0.72 0.16 0.03 -0.04 3.95 3.38 3rubL1 SER 452 HB3 -0.76 0.06 0.07 -0.04 3.93 3.25 3rubL1 PRO 453 HA 0.01 0.15 0.37 -0.51 4.44 4.46 3rubL1 PRO 453 HB2 0.35 0.02 -0.02 -0.04 2.28 2.58 3rubL1 PRO 453 HB3 0.28 0.07 0.07 -0.04 2.02 2.40 3rubL1 PRO 453 HG2 0.16 0.06 0.08 -0.04 2.03 2.29 3rubL1 PRO 453 HG3 0.13 0.11 0.05 -0.04 2.03 2.27 3rubL1 PRO 453 HD2 0.06 0.15 0.19 -0.04 3.68 4.04 3rubL1 PRO 453 HD3 0.07 0.27 -0.21 -0.04 3.65 3.74 3rubL1 GLU 454 H -0.05 0.20 -0.23 -0.55 8.60 7.97 3rubL1 GLU 454 HA -0.55 0.06 0.37 -0.75 4.29 3.42 3rubL1 GLU 454 HB2 -0.13 -0.00 0.05 -0.04 2.09 1.97 3rubL1 GLU 454 HB3 -0.24 0.11 0.06 -0.04 1.99 1.88 3rubL1 GLU 454 HG2 0.02 0.05 0.09 -0.04 2.34 2.46 3rubL1 GLU 454 HG3 0.24 -0.01 0.04 -0.04 2.34 2.57 3rubL1 LEU 455 H -0.23 0.07 -0.33 -0.55 8.37 7.34 3rubL1 LEU 455 HA -0.18 -0.02 0.32 -0.75 4.35 3.71 3rubL1 LEU 455 HB2 -0.30 -0.00 0.04 -0.04 1.64 1.34 3rubL1 LEU 455 HB3 -0.36 0.18 0.07 -0.04 1.64 1.49 3rubL1 LEU 455 HG -0.19 -0.00 -0.22 -0.04 1.64 1.18 3rubL1 LEU 455 HD13 -0.18 -0.01 0.01 -0.04 0.93 0.72 3rubL1 LEU 455 HD23 -0.31 0.01 -0.21 -0.04 0.89 0.34 3rubL1 ALA 456 H -0.19 0.88 -0.07 -0.55 8.40 8.47 3rubL1 ALA 456 HA -0.07 -0.05 0.38 -0.75 4.34 3.84 3rubL1 ALA 456 HB3 -0.07 0.08 0.11 -0.04 1.41 1.49 3rubL1 ALA 457 H -0.37 1.00 -0.02 -0.55 8.40 8.46 3rubL1 ALA 457 HA -0.23 -0.02 0.33 -0.75 4.34 3.67 3rubL1 ALA 457 HB3 -0.98 0.00 0.10 -0.04 1.41 0.49 3rubL1 ALA 458 H -0.17 0.40 -0.36 -0.55 8.40 7.73 3rubL1 ALA 458 HA -0.22 0.05 0.59 -0.75 4.34 4.00 3rubL1 ALA 458 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 3rubL1 CYS 459 H -0.02 0.58 -0.15 -0.55 8.50 8.36 3rubL1 CYS 459 HA 0.28 -0.00 0.71 -0.75 4.58 4.81 3rubL1 CYS 459 HB2 0.06 0.27 0.14 -0.04 2.97 3.40 3rubL1 CYS 459 HB3 0.33 -0.08 -0.02 -0.04 2.97 3.16 3rubL1 GLU 460 H 0.01 0.39 -0.16 -0.55 8.60 8.30 3rubL1 GLU 460 HA 0.04 0.05 0.41 -0.75 4.29 4.03 3rubL1 GLU 460 HB2 -0.02 0.15 0.13 -0.04 2.09 2.31 3rubL1 GLU 460 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 3rubL1 GLU 460 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 3rubL1 GLU 460 HG3 0.00 0.04 0.02 -0.04 2.34 2.35 3rubL1 VAL 461 H 0.01 0.21 -0.08 -0.55 8.24 7.84 3rubL1 VAL 461 HA -0.04 0.10 0.45 -0.75 4.13 3.89 3rubL1 VAL 461 HB -0.00 0.03 0.12 -0.04 2.12 2.23 3rubL1 VAL 461 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.76 3rubL1 VAL 461 HG23 -0.02 0.01 0.05 -0.04 0.95 0.94 3rubL1 TRP 462 H 0.00 0.16 -0.29 -0.55 7.97 7.30 3rubL1 TRP 462 HA -0.53 0.03 0.54 -0.75 4.62 3.90 3rubL1 TRP 462 HB2 -1.90 -0.05 0.07 -0.04 3.23 1.31 3rubL1 TRP 462 HB3 -0.57 0.15 0.13 -0.04 3.23 2.90 3rubL1 TRP 462 HD1 -1.45 0.00 0.00 -0.04 7.22 5.73 3rubL1 TRP 462 HE1 -0.32 0.02 -0.02 -0.04 10.20 9.84 3rubL1 TRP 462 HE3 -0.01 0.18 -0.01 -0.04 7.59 7.71 3rubL1 TRP 462 HZ2 0.09 -0.05 0.02 -0.04 7.44 7.46 3rubL1 TRP 462 HZ3 0.13 0.04 -0.07 -0.04 7.13 7.19 3rubL1 TRP 462 HH2 0.31 0.14 0.10 -0.04 7.19 7.70 3rubL1 LYS 463 H 0.11 0.67 0.03 -0.55 8.42 8.66 3rubL1 LYS 463 HA -0.31 -0.01 0.38 -0.75 4.32 3.63 3rubL1 LYS 463 HB2 0.04 0.11 0.11 -0.04 1.87 2.08 3rubL1 LYS 463 HB3 -0.03 0.02 -0.12 -0.04 1.79 1.61 3rubL1 LYS 463 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 3rubL1 LYS 463 HG3 0.26 -0.02 -0.02 -0.04 1.46 1.64 3rubL1 LYS 463 HD2 0.04 -0.00 -0.10 -0.04 1.69 1.58 3rubL1 LYS 463 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.56 3rubL1 LYS 463 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 3rubL1 LYS 463 HE3 0.07 -0.03 -0.07 -0.04 2.99 2.92 3rubL1 GLU 464 H -0.11 0.43 -0.25 -0.55 8.60 8.13 3rubL1 GLU 464 HA -0.09 0.06 0.37 -0.75 4.29 3.88 3rubL1 GLU 464 HB2 -0.10 0.04 0.06 -0.04 2.09 2.05 3rubL1 GLU 464 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.92 3rubL1 GLU 464 HG2 -0.06 0.05 0.10 -0.04 2.34 2.39 3rubL1 GLU 464 HG3 -0.05 -0.05 0.02 -0.04 2.34 2.22 3rubL1 ILE 465 H -0.25 0.29 -0.12 -0.55 8.25 7.63 3rubL1 ILE 465 HA -0.18 0.07 0.35 -0.75 4.18 3.67 3rubL1 ILE 465 HB -0.30 0.01 0.13 -0.04 1.89 1.69 3rubL1 ILE 465 HG12 -0.13 -0.01 0.02 -0.04 1.49 1.33 3rubL1 ILE 465 HG13 -0.15 0.12 0.10 -0.04 1.21 1.25 3rubL1 ILE 465 HG23 -0.20 -0.01 -0.17 -0.04 0.93 0.51 3rubL1 ILE 465 HD13 -0.09 -0.02 0.01 -0.04 0.88 0.74 3rubL1 VAL 466 H -0.63 0.47 -0.11 -0.55 8.24 7.42 3rubL1 VAL 466 HA -0.48 0.09 0.77 -0.75 4.13 3.75 3rubL1 VAL 466 HB -1.46 0.12 0.07 -0.04 2.12 0.80 3rubL1 VAL 466 HG13 -1.15 -0.02 -0.05 -0.04 0.97 -0.29 3rubL1 VAL 466 HG23 -0.55 -0.04 -0.07 -0.04 0.95 0.26 3rubL1 PHE 467 H -0.33 0.46 -0.18 -0.55 8.34 7.74 3rubL1 PHE 467 HA -0.19 0.15 0.67 -0.75 4.62 4.50 3rubL1 PHE 467 HB2 -0.29 0.18 0.12 -0.04 3.15 3.12 3rubL1 PHE 467 HB3 -0.17 -0.05 0.05 -0.04 3.06 2.85 3rubL1 PHE 467 HD2 -0.45 0.01 -0.01 -0.04 7.28 6.78 3rubL1 PHE 467 HE2 -0.46 -0.04 -0.07 -0.04 7.38 6.77 3rubL1 PHE 467 HZ 0.00 -0.11 -0.30 -0.04 7.32 6.87