============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 2 1.000 81.836 87.846 97.001 -99.200 -91.000 TYR 18 0.840 86.521 74.935 95.124 -99.200 -91.000 PHE 26 1.000 80.382 78.835 99.502 -99.200 -91.000 PHE 30 1.000 65.007 75.630 105.487 -99.200 -91.000 PHE 44 1.000 74.954 76.562 85.036 -99.200 -91.000 HIS 61 0.900 66.198 54.353 98.481 -99.200 -91.000 TYR 67 0.840 65.205 71.283 96.856 -99.200 -91.000 TYR 68 0.840 67.215 69.229 104.507 -99.200 -91.000 PHE 76 1.000 76.852 83.864 93.552 -99.200 -91.000 TYR 78 0.840 73.133 81.663 97.649 -99.200 -91.000 TYR 96 0.840 85.412 50.391 103.592 -99.200 -91.000 HIS 111 0.900 63.084 56.199 95.361 -99.200 -91.000 HIS 113 0.900 67.589 52.902 86.743 -99.200 -91.000 HIS 119 0.900 72.849 60.786 88.747 -99.200 -91.000 PHE 135 1.000 71.617 60.237 106.861 -99.200 -91.000 PHE 153 1.000 68.990 63.050 91.863 -99.200 -91.000 TRP 165 1.040 83.829 58.201 86.065 -99.200 -91.000 TRP6 165 1.020 84.353 56.359 87.526 -99.200 -91.000 PHE 190 1.000 79.792 51.397 80.833 -99.200 -91.000 PHE 196 1.000 77.590 48.169 92.268 -99.200 -91.000 TYR 197 0.840 87.827 46.758 89.043 -99.200 -91.000 TYR 198 0.840 86.876 55.309 92.524 -99.200 -91.000 HIS 205 0.900 86.568 53.520 84.499 -99.200 -91.000 PHE 207 1.000 85.015 49.629 80.290 -99.200 -91.000 TYR 211 0.840 96.936 60.396 80.376 -99.200 -91.000 PHE 222 1.000 84.763 43.912 80.932 -99.200 -91.000 HIS 231 0.900 90.987 41.608 102.719 -99.200 -91.000 HIS 249 0.900 80.522 47.694 72.791 -99.200 -91.000 HIS 263 0.900 75.604 38.571 91.101 -99.200 -91.000 PHE 266 1.000 74.787 43.604 96.173 -99.200 -91.000 TRP 267 1.040 71.488 36.007 97.056 -99.200 -91.000 TRP6 267 1.020 71.299 33.859 96.064 -99.200 -91.000 PHE 275 1.000 71.167 28.796 94.452 -99.200 -91.000 PHE 298 1.000 73.572 21.974 88.163 -99.200 -91.000 PHE 304 1.000 83.617 29.427 87.066 -99.200 -91.000 TRP 311 1.040 84.816 16.469 94.493 -99.200 -91.000 TRP6 311 1.020 84.384 15.455 96.618 -99.200 -91.000 PHE 315 1.000 86.583 19.136 100.990 -99.200 -91.000 PHE 319 1.000 84.991 16.571 104.132 -99.200 -91.000 TYR 324 0.840 79.916 11.262 98.390 -99.200 -91.000 HIS 325 0.900 80.978 9.264 90.039 -99.200 -91.000 TYR 340 0.840 72.581 22.116 106.848 -99.200 -91.000 HIS 341 0.900 69.870 15.497 106.433 -99.200 -91.000 HIS 342 0.900 74.010 12.227 107.677 -99.200 -91.000 PHE 343 1.000 78.352 21.113 112.116 -99.200 -91.000 PHE 361 1.000 78.383 22.744 106.527 -99.200 -91.000 TYR 362 0.840 78.615 30.015 101.655 -99.200 -91.000 TYR 364 0.840 85.747 22.607 106.300 -99.200 -91.000 PHE 365 1.000 81.761 21.697 102.591 -99.200 -91.000 PHE 369 1.000 86.466 22.520 96.403 -99.200 -91.000 TYR 377 0.840 72.792 33.474 90.544 -99.200 -91.000 PHE 393 1.000 67.061 29.587 98.011 -99.200 -91.000 TYR 395 0.840 64.090 34.729 88.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rioA1 ASN 8 HA -0.19 -0.00 0.19 -0.75 4.76 4.00 2rioA1 ASN 8 HB2 -1.00 -0.02 0.01 -0.04 2.88 1.82 2rioA1 ASN 8 HB3 -0.62 -0.01 -0.03 -0.04 2.79 2.10 2rioA1 ASN 8 HD21 -0.08 0.01 0.01 -0.04 7.03 6.94 2rioA1 ASN 8 HD22 -0.19 -0.01 0.02 -0.04 7.74 7.52 2rioA1 PHE 9 H 0.01 0.25 0.08 -0.55 8.34 8.12 2rioA1 PHE 9 HA 0.07 0.13 0.26 -0.75 4.62 4.33 2rioA1 PHE 9 HB2 0.07 0.06 0.03 -0.04 3.15 3.27 2rioA1 PHE 9 HB3 0.27 -0.05 0.09 -0.04 3.06 3.34 2rioA1 PHE 9 HD2 0.10 0.02 -0.02 -0.04 7.28 7.34 2rioA1 PHE 9 HE2 0.08 0.00 -0.02 -0.04 7.38 7.40 2rioA1 PHE 9 HZ 0.07 -0.00 -0.02 -0.04 7.32 7.32 2rioA1 GLU 10 H -0.00 0.23 -0.20 -0.55 8.60 8.07 2rioA1 GLU 10 HA 0.10 0.11 0.44 -0.75 4.29 4.18 2rioA1 GLU 10 HB2 -0.17 0.23 0.06 -0.04 2.09 2.17 2rioA1 GLU 10 HB3 -0.12 -0.02 0.06 -0.04 1.99 1.87 2rioA1 GLU 10 HG2 -0.41 0.02 -0.12 -0.04 2.34 1.79 2rioA1 GLU 10 HG3 -0.04 -0.21 -0.24 -0.04 2.34 1.81 2rioA1 GLN 11 H 0.02 0.10 -0.14 -0.55 8.47 7.91 2rioA1 GLN 11 HA -0.06 0.25 0.37 -0.75 4.36 4.17 2rioA1 GLN 11 HB2 -0.02 0.04 -0.03 -0.04 2.15 2.10 2rioA1 GLN 11 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 2rioA1 GLN 11 HG2 -0.06 0.09 -0.29 -0.04 2.40 2.09 2rioA1 GLN 11 HG3 -0.05 -0.13 -0.35 -0.04 2.39 1.83 2rioA1 GLN 11 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.81 2rioA1 GLN 11 HE22 -0.10 -0.05 -0.11 -0.04 7.69 7.39 2rioA1 SER 12 H 0.01 0.03 0.04 -0.55 8.46 7.99 2rioA1 SER 12 HA -0.01 0.25 0.76 -0.75 4.49 4.74 2rioA1 SER 12 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 2rioA1 SER 12 HB3 0.02 -0.02 0.19 -0.04 3.93 4.08 2rioA1 LEU 13 H -0.06 0.27 -0.54 -0.55 8.37 7.49 2rioA1 LEU 13 HA -0.04 0.04 0.51 -0.75 4.35 4.11 2rioA1 LEU 13 HB2 -0.13 0.29 -0.01 -0.04 1.64 1.74 2rioA1 LEU 13 HB3 -0.13 -0.10 -0.09 -0.04 1.64 1.28 2rioA1 LEU 13 HG -0.18 -0.18 -0.29 -0.04 1.64 0.94 2rioA1 LEU 13 HD13 -0.58 0.06 -0.14 -0.04 0.93 0.24 2rioA1 LEU 13 HD23 -0.27 -0.02 -0.14 -0.04 0.89 0.41 2rioA1 LYS 14 H -0.02 0.02 0.10 -0.55 8.42 7.97 2rioA1 LYS 14 HA -0.00 0.10 0.25 -0.75 4.32 3.92 2rioA1 LYS 14 HB2 0.03 -0.20 0.26 -0.04 1.87 1.92 2rioA1 LYS 14 HB3 0.02 0.05 0.11 -0.04 1.79 1.93 2rioA1 LYS 14 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 2rioA1 LYS 14 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 2rioA1 LYS 14 HD2 0.00 -0.10 0.19 -0.04 1.69 1.74 2rioA1 LYS 14 HD3 0.02 -0.00 0.12 -0.04 1.68 1.78 2rioA1 LYS 14 HE2 0.03 0.04 0.09 -0.04 2.99 3.10 2rioA1 LYS 14 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 2rioA1 ASN 15 H 0.06 -0.00 0.12 -0.55 8.53 8.17 2rioA1 ASN 15 HA 0.02 0.11 0.58 -0.75 4.76 4.72 2rioA1 ASN 15 HB2 0.29 -0.11 0.14 -0.04 2.88 3.17 2rioA1 ASN 15 HB3 0.20 0.19 0.18 -0.04 2.79 3.32 2rioA1 ASN 15 HD21 0.05 -0.01 0.02 -0.04 7.03 7.06 2rioA1 ASN 15 HD22 0.16 -0.01 0.06 -0.04 7.74 7.90 2rioA1 LEU 16 H 0.06 -0.18 -0.11 -0.55 8.37 7.59 2rioA1 LEU 16 HA 0.08 0.32 0.66 -0.75 4.35 4.65 2rioA1 LEU 16 HB2 -0.08 -0.15 -0.02 -0.04 1.64 1.36 2rioA1 LEU 16 HB3 -0.10 0.01 -0.22 -0.04 1.64 1.28 2rioA1 LEU 16 HG -0.07 -0.06 -0.14 -0.04 1.64 1.33 2rioA1 LEU 16 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.60 2rioA1 LEU 16 HD23 -0.03 0.04 -0.18 -0.04 0.89 0.69 2rioA1 VAL 17 H 0.00 0.58 0.27 -0.55 8.24 8.55 2rioA1 VAL 17 HA -0.06 0.15 0.78 -0.75 4.13 4.26 2rioA1 VAL 17 HB -0.02 -0.02 0.15 -0.04 2.12 2.18 2rioA1 VAL 17 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.72 2rioA1 VAL 17 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 2rioA1 VAL 18 H -0.09 0.35 0.07 -0.55 8.24 8.01 2rioA1 VAL 18 HA -0.03 0.10 0.87 -0.75 4.13 4.31 2rioA1 VAL 18 HB -0.16 0.06 0.17 -0.04 2.12 2.15 2rioA1 VAL 18 HG13 -0.15 0.03 -0.13 -0.04 0.97 0.68 2rioA1 VAL 18 HG23 -0.17 -0.01 -0.24 -0.04 0.95 0.50 2rioA1 SER 19 H -0.01 0.41 0.28 -0.55 8.46 8.60 2rioA1 SER 19 HA -0.05 0.08 0.56 -0.75 4.49 4.33 2rioA1 SER 19 HB2 0.00 -0.12 0.17 -0.04 3.95 3.96 2rioA1 SER 19 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2rioA1 GLU 20 H -0.00 0.09 0.16 -0.55 8.60 8.30 2rioA1 GLU 20 HA -0.01 0.19 0.61 -0.75 4.29 4.32 2rioA1 GLU 20 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 2rioA1 GLU 20 HB3 0.05 -0.01 0.08 -0.04 1.99 2.06 2rioA1 GLU 20 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 2rioA1 GLU 20 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.20 2rioA1 LYS 21 H 0.07 0.01 -0.11 -0.55 8.42 7.84 2rioA1 LYS 21 HA 0.07 0.05 0.57 -0.75 4.32 4.26 2rioA1 LYS 21 HB2 0.04 -0.02 0.11 -0.04 1.87 1.97 2rioA1 LYS 21 HB3 0.06 -0.04 0.13 -0.04 1.79 1.90 2rioA1 LYS 21 HG2 0.03 0.07 -0.29 -0.04 1.46 1.23 2rioA1 LYS 21 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 2rioA1 LYS 21 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 2rioA1 LYS 21 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 2rioA1 LYS 21 HE2 0.02 0.09 -0.04 -0.04 2.99 3.01 2rioA1 LYS 21 HE3 0.02 -0.01 0.00 -0.04 2.99 2.95 2rioA1 ILE 22 H 0.03 0.13 0.25 -0.55 8.25 8.11 2rioA1 ILE 22 HA -0.22 0.19 0.79 -0.75 4.18 4.19 2rioA1 ILE 22 HB -0.08 -0.04 0.16 -0.04 1.89 1.90 2rioA1 ILE 22 HG12 -0.49 0.01 -0.07 -0.04 1.49 0.90 2rioA1 ILE 22 HG13 0.09 0.17 -0.02 -0.04 1.21 1.41 2rioA1 ILE 22 HG23 -0.61 -0.01 -0.09 -0.04 0.93 0.18 2rioA1 ILE 22 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.80 2rioA1 LEU 23 H -0.22 1.03 0.50 -0.55 8.37 9.13 2rioA1 LEU 23 HA -0.05 0.15 0.81 -0.75 4.35 4.51 2rioA1 LEU 23 HB2 -0.09 -0.01 -0.08 -0.04 1.64 1.42 2rioA1 LEU 23 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.50 2rioA1 LEU 23 HG -0.01 -0.04 -0.25 -0.04 1.64 1.30 2rioA1 LEU 23 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 2rioA1 LEU 23 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 2rioA1 GLY 24 H -0.30 0.32 0.32 -0.55 8.43 8.23 2rioA1 GLY 24 HA2 -0.05 0.07 0.27 -0.51 4.01 3.79 2rioA1 GLY 24 HA3 -0.07 0.10 0.47 -0.51 4.01 4.00 2rioA1 TYR 25 H 0.13 0.23 0.21 -0.55 8.29 8.30 2rioA1 TYR 25 HA -0.10 0.16 0.94 -0.75 4.56 4.81 2rioA1 TYR 25 HB2 -0.04 -0.05 0.14 -0.04 3.06 3.08 2rioA1 TYR 25 HB3 -0.04 0.16 0.09 -0.04 2.98 3.15 2rioA1 TYR 25 HD2 -0.05 0.02 -0.00 -0.04 7.15 7.08 2rioA1 TYR 25 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 2rioA1 GLY 26 H 0.02 0.58 0.09 -0.55 8.43 8.58 2rioA1 GLY 26 HA2 0.00 0.22 0.88 -0.51 4.01 4.61 2rioA1 GLY 26 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.80 2rioA1 SER 27 H -0.04 0.15 0.14 -0.55 8.46 8.16 2rioA1 SER 27 HA 0.02 0.23 0.91 -0.75 4.49 4.90 2rioA1 SER 27 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2rioA1 SER 27 HB3 -0.00 0.09 -0.00 -0.04 3.93 3.98 2rioA1 SER 28 H 0.05 0.20 0.16 -0.55 8.46 8.32 2rioA1 SER 28 HA 0.11 0.06 0.34 -0.75 4.49 4.24 2rioA1 SER 28 HB2 0.21 0.07 0.06 -0.04 3.95 4.25 2rioA1 SER 28 HB3 0.37 0.01 0.22 -0.04 3.93 4.49 2rioA1 GLY 29 H 0.07 0.06 -0.54 -0.55 8.43 7.47 2rioA1 GLY 29 HA2 0.08 0.01 0.21 -0.51 4.01 3.81 2rioA1 GLY 29 HA3 0.12 0.10 0.64 -0.51 4.01 4.36 2rioA1 THR 30 H 0.01 0.45 -0.16 -0.55 8.28 8.04 2rioA1 THR 30 HA -0.04 0.34 0.56 -0.75 4.39 4.50 2rioA1 THR 30 HB -0.05 -0.23 0.10 -0.04 4.32 4.10 2rioA1 THR 30 HG23 -0.08 -0.00 -0.22 -0.04 1.22 0.87 2rioA1 VAL 31 H -0.15 0.58 0.42 -0.55 8.24 8.54 2rioA1 VAL 31 HA -0.37 0.13 0.92 -0.75 4.13 4.06 2rioA1 VAL 31 HB -0.39 -0.03 0.07 -0.04 2.12 1.72 2rioA1 VAL 31 HG13 -1.01 0.00 -0.06 -0.04 0.97 -0.14 2rioA1 VAL 31 HG23 -0.05 0.05 -0.21 -0.04 0.95 0.71 2rioA1 VAL 32 H -0.50 0.74 0.34 -0.55 8.24 8.27 2rioA1 VAL 32 HA -0.17 0.31 1.06 -0.75 4.13 4.58 2rioA1 VAL 32 HB -0.16 -0.08 0.04 -0.04 2.12 1.88 2rioA1 VAL 32 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.64 2rioA1 VAL 32 HG23 -0.09 -0.01 -0.27 -0.04 0.95 0.54 2rioA1 PHE 33 H 0.10 0.59 0.37 -0.55 8.34 8.85 2rioA1 PHE 33 HA -0.05 0.25 1.14 -0.75 4.62 5.20 2rioA1 PHE 33 HB2 0.01 -0.11 0.02 -0.04 3.15 3.02 2rioA1 PHE 33 HB3 -0.01 0.26 0.03 -0.04 3.06 3.30 2rioA1 PHE 33 HD2 -0.02 0.05 -0.18 -0.04 7.28 7.09 2rioA1 PHE 33 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.18 2rioA1 PHE 33 HZ -0.05 -0.04 -0.07 -0.04 7.32 7.13 2rioA1 GLN 34 H 0.11 0.46 0.20 -0.55 8.47 8.70 2rioA1 GLN 34 HA 0.05 0.14 0.91 -0.75 4.36 4.71 2rioA1 GLN 34 HB2 0.04 -0.00 0.07 -0.04 2.15 2.22 2rioA1 GLN 34 HB3 0.05 -0.08 0.13 -0.04 2.02 2.09 2rioA1 GLN 34 HG2 0.02 0.06 -0.09 -0.04 2.40 2.35 2rioA1 GLN 34 HG3 0.02 0.05 0.15 -0.04 2.39 2.57 2rioA1 GLN 34 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 2rioA1 GLN 34 HE22 0.00 0.07 0.03 -0.04 7.69 7.76 2rioA1 GLY 35 H 0.03 0.67 0.41 -0.55 8.43 9.00 2rioA1 GLY 35 HA2 0.01 0.03 0.85 -0.51 4.01 4.38 2rioA1 GLY 35 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 2rioA1 SER 36 H -0.00 0.57 0.32 -0.55 8.46 8.80 2rioA1 SER 36 HA -0.02 0.24 0.45 -0.75 4.49 4.41 2rioA1 SER 36 HB2 -0.03 0.05 -0.24 -0.04 3.95 3.69 2rioA1 SER 36 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.87 2rioA1 PHE 37 H 0.02 0.39 -0.15 -0.55 8.34 8.04 2rioA1 PHE 37 HA -0.09 0.17 0.74 -0.75 4.62 4.69 2rioA1 PHE 37 HB2 -0.17 -0.02 -0.22 -0.04 3.15 2.70 2rioA1 PHE 37 HB3 -0.22 -0.05 -0.06 -0.04 3.06 2.69 2rioA1 PHE 37 HD2 -0.08 0.06 -0.31 -0.04 7.28 6.91 2rioA1 PHE 37 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 2rioA1 PHE 37 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 2rioA1 GLN 38 H -0.92 -0.02 0.06 -0.55 8.47 7.04 2rioA1 GLN 38 HA -0.16 0.22 -0.10 -0.75 4.36 3.57 2rioA1 GLN 38 HB2 -0.36 -0.08 0.20 -0.04 2.15 1.86 2rioA1 GLN 38 HB3 -0.19 0.00 0.11 -0.04 2.02 1.90 2rioA1 GLN 38 HG2 -0.21 0.01 0.06 -0.04 2.40 2.21 2rioA1 GLN 38 HG3 -0.30 0.11 0.18 -0.04 2.39 2.34 2rioA1 GLN 38 HE21 -0.30 0.00 0.02 -0.04 6.97 6.65 2rioA1 GLN 38 HE22 -0.23 0.02 0.05 -0.04 7.69 7.49 2rioA1 GLY 39 H -0.08 0.14 0.04 -0.55 8.43 7.98 2rioA1 GLY 39 HA2 -0.09 0.09 0.23 -0.51 4.01 3.73 2rioA1 GLY 39 HA3 -0.15 -0.10 0.35 -0.51 4.01 3.61 2rioA1 ARG 40 H -0.12 0.05 0.06 -0.55 8.46 7.90 2rioA1 ARG 40 HA -0.08 0.11 0.46 -0.75 4.34 4.06 2rioA1 ARG 40 HB2 -0.27 -0.03 0.00 -0.04 1.90 1.56 2rioA1 ARG 40 HB3 -0.18 0.11 0.08 -0.04 1.80 1.78 2rioA1 ARG 40 HG2 -0.08 0.02 0.07 -0.04 1.67 1.64 2rioA1 ARG 40 HG3 -0.12 -0.15 0.12 -0.04 1.67 1.48 2rioA1 ARG 40 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 2rioA1 ARG 40 HD3 -0.14 0.01 -0.03 -0.04 3.22 3.03 2rioA1 PRO 41 HA -0.03 0.34 0.84 -0.51 4.44 5.08 2rioA1 PRO 41 HB2 -0.03 -0.05 0.05 -0.04 2.28 2.22 2rioA1 PRO 41 HB3 -0.02 0.06 0.18 -0.04 2.02 2.20 2rioA1 PRO 41 HG2 -0.04 -0.03 0.13 -0.04 2.03 2.05 2rioA1 PRO 41 HG3 -0.03 0.06 0.14 -0.04 2.03 2.15 2rioA1 PRO 41 HD2 -0.06 0.00 0.28 -0.04 3.68 3.86 2rioA1 PRO 41 HD3 -0.05 0.23 0.22 -0.04 3.65 4.01 2rioA1 VAL 42 H -0.01 0.50 0.13 -0.55 8.24 8.30 2rioA1 VAL 42 HA -0.00 0.02 0.58 -0.75 4.13 3.98 2rioA1 VAL 42 HB -0.01 0.07 0.04 -0.04 2.12 2.18 2rioA1 VAL 42 HG13 -0.34 -0.01 -0.36 -0.04 0.97 0.22 2rioA1 VAL 42 HG23 -0.03 -0.02 -0.43 -0.04 0.95 0.43 2rioA1 ALA 43 H 0.06 0.46 -0.07 -0.55 8.40 8.31 2rioA1 ALA 43 HA 0.05 0.22 0.91 -0.75 4.34 4.76 2rioA1 ALA 43 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 2rioA1 VAL 44 H 0.09 0.95 0.28 -0.55 8.24 9.01 2rioA1 VAL 44 HA 0.09 0.28 0.94 -0.75 4.13 4.69 2rioA1 VAL 44 HB 0.20 0.00 0.05 -0.04 2.12 2.33 2rioA1 VAL 44 HG13 0.25 -0.02 -0.33 -0.04 0.97 0.83 2rioA1 VAL 44 HG23 0.05 0.01 -0.32 -0.04 0.95 0.64 2rioA1 LYS 45 H 0.07 0.91 0.27 -0.55 8.42 9.12 2rioA1 LYS 45 HA -0.01 0.10 0.79 -0.75 4.32 4.45 2rioA1 LYS 45 HB2 0.03 0.01 0.05 -0.04 1.87 1.91 2rioA1 LYS 45 HB3 0.04 -0.07 0.22 -0.04 1.79 1.94 2rioA1 LYS 45 HG2 -0.03 -0.02 -0.27 -0.04 1.46 1.10 2rioA1 LYS 45 HG3 -0.04 0.02 -0.17 -0.04 1.46 1.23 2rioA1 LYS 45 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 2rioA1 LYS 45 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 2rioA1 LYS 45 HE2 -0.07 0.00 -0.10 -0.04 2.99 2.77 2rioA1 LYS 45 HE3 -0.05 0.01 -0.10 -0.04 2.99 2.81 2rioA1 ARG 46 H -0.00 0.68 0.40 -0.55 8.46 8.98 2rioA1 ARG 46 HA -0.20 0.25 1.02 -0.75 4.34 4.65 2rioA1 ARG 46 HB2 0.04 -0.01 0.02 -0.04 1.90 1.92 2rioA1 ARG 46 HB3 -0.05 0.01 0.19 -0.04 1.80 1.91 2rioA1 ARG 46 HG2 -0.73 0.02 -0.28 -0.04 1.67 0.64 2rioA1 ARG 46 HG3 -1.11 -0.04 -0.14 -0.04 1.67 0.34 2rioA1 ARG 46 HD2 -1.34 -0.04 -0.13 -0.04 3.22 1.66 2rioA1 ARG 46 HD3 -0.19 0.03 -0.08 -0.04 3.22 2.94 2rioA1 MET 47 H -0.10 0.57 0.34 -0.55 8.47 8.74 2rioA1 MET 47 HA 0.02 0.11 0.71 -0.75 4.52 4.62 2rioA1 MET 47 HB2 0.08 -0.05 -0.04 -0.04 2.15 2.11 2rioA1 MET 47 HB3 0.11 -0.00 0.02 -0.04 2.03 2.12 2rioA1 MET 47 HG2 -0.07 -0.01 -0.22 -0.04 2.63 2.30 2rioA1 MET 47 HG3 -0.02 0.14 -0.21 -0.04 2.56 2.42 2rioA1 MET 47 HE3 -0.32 -0.00 -0.05 -0.04 2.10 1.68 2rioA1 LEU 48 H 0.28 0.21 0.13 -0.55 8.37 8.45 2rioA1 LEU 48 HA 0.28 0.19 0.73 -0.75 4.35 4.79 2rioA1 LEU 48 HB2 0.24 0.08 0.24 -0.04 1.64 2.16 2rioA1 LEU 48 HB3 0.05 -0.09 0.14 -0.04 1.64 1.69 2rioA1 LEU 48 HG 0.08 0.01 0.10 -0.04 1.64 1.79 2rioA1 LEU 48 HD13 0.36 0.02 -0.05 -0.04 0.93 1.22 2rioA1 LEU 48 HD23 0.12 0.07 0.11 -0.04 0.89 1.16 2rioA1 ILE 49 H 0.01 0.71 0.42 -0.55 8.25 8.84 2rioA1 ILE 49 HA 0.06 -0.02 0.24 -0.75 4.18 3.71 2rioA1 ILE 49 HB -0.04 0.02 -0.54 -0.04 1.89 1.29 2rioA1 ILE 49 HG12 -0.00 0.27 -0.16 -0.04 1.49 1.55 2rioA1 ILE 49 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.08 2rioA1 ILE 49 HG23 -0.06 0.03 -0.10 -0.04 0.93 0.76 2rioA1 ILE 49 HD13 0.05 -0.05 -0.10 -0.04 0.88 0.74 2rioA1 ASP 50 H -0.06 0.08 -0.58 -0.55 8.40 7.30 2rioA1 ASP 50 HA -0.10 0.10 0.34 -0.75 4.63 4.22 2rioA1 ASP 50 HB2 -0.43 0.03 -0.04 -0.04 2.71 2.23 2rioA1 ASP 50 HB3 -0.27 0.02 0.07 -0.04 2.70 2.49 2rioA1 PHE 51 H 0.08 0.57 -0.26 -0.55 8.34 8.18 2rioA1 PHE 51 HA 0.00 0.14 0.72 -0.75 4.62 4.73 2rioA1 PHE 51 HB2 0.01 0.13 0.03 -0.04 3.15 3.28 2rioA1 PHE 51 HB3 0.01 -0.05 0.07 -0.04 3.06 3.05 2rioA1 PHE 51 HD2 0.01 -0.00 0.07 -0.04 7.28 7.31 2rioA1 PHE 51 HE2 0.01 0.10 0.05 -0.04 7.38 7.50 2rioA1 PHE 51 HZ 0.01 -0.02 0.02 -0.04 7.32 7.28 2rioA1 CYS 52 H 0.07 0.46 -0.35 -0.55 8.50 8.14 2rioA1 CYS 52 HA 0.08 0.01 0.25 -0.75 4.58 4.17 2rioA1 CYS 52 HB2 0.04 0.39 0.15 -0.04 2.97 3.51 2rioA1 CYS 52 HB3 0.03 -0.00 -0.10 -0.04 2.97 2.86 2rioA1 ASP 53 H 0.03 0.18 -0.22 -0.55 8.40 7.84 2rioA1 ASP 53 HA 0.02 0.11 0.55 -0.75 4.63 4.57 2rioA1 ASP 53 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2rioA1 ASP 53 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 2rioA1 ILE 54 H 0.07 0.13 -0.04 -0.55 8.25 7.85 2rioA1 ILE 54 HA 0.03 0.07 0.57 -0.75 4.18 4.10 2rioA1 ILE 54 HB 0.05 0.08 0.11 -0.04 1.89 2.09 2rioA1 ILE 54 HG12 0.22 -0.03 0.12 -0.04 1.49 1.76 2rioA1 ILE 54 HG13 0.14 0.03 -0.09 -0.04 1.21 1.25 2rioA1 ILE 54 HG23 0.05 -0.00 0.05 -0.04 0.93 0.99 2rioA1 ILE 54 HD13 0.27 0.01 0.02 -0.04 0.88 1.14 2rioA1 ALA 55 H 0.09 0.55 -0.26 -0.55 8.40 8.23 2rioA1 ALA 55 HA 0.02 0.02 0.43 -0.75 4.34 4.05 2rioA1 ALA 55 HB3 0.06 0.00 -0.03 -0.04 1.41 1.39 2rioA1 LEU 56 H 0.02 0.44 -0.35 -0.55 8.37 7.94 2rioA1 LEU 56 HA -0.01 -0.01 0.33 -0.75 4.35 3.90 2rioA1 LEU 56 HB2 0.01 0.22 0.18 -0.04 1.64 2.01 2rioA1 LEU 56 HB3 0.00 -0.04 -0.07 -0.04 1.64 1.50 2rioA1 LEU 56 HG 0.02 -0.05 0.01 -0.04 1.64 1.57 2rioA1 LEU 56 HD13 0.03 0.03 -0.05 -0.04 0.93 0.91 2rioA1 LEU 56 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2rioA1 MET 57 H 0.00 0.26 -0.09 -0.55 8.47 8.10 2rioA1 MET 57 HA -0.01 0.06 0.63 -0.75 4.52 4.44 2rioA1 MET 57 HB2 -0.00 0.11 0.06 -0.04 2.15 2.28 2rioA1 MET 57 HB3 -0.01 0.01 0.03 -0.04 2.03 2.03 2rioA1 MET 57 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 2rioA1 MET 57 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.51 2rioA1 MET 57 HE3 0.01 -0.04 -0.09 -0.04 2.10 1.94 2rioA1 GLU 58 H -0.01 0.43 -0.12 -0.55 8.60 8.35 2rioA1 GLU 58 HA 0.02 0.14 0.35 -0.75 4.29 4.04 2rioA1 GLU 58 HB2 -0.00 0.11 -0.01 -0.04 2.09 2.14 2rioA1 GLU 58 HB3 -0.01 0.08 0.18 -0.04 1.99 2.20 2rioA1 GLU 58 HG2 -0.03 0.00 -0.18 -0.04 2.34 2.09 2rioA1 GLU 58 HG3 0.06 -0.11 -0.35 -0.04 2.34 1.90 2rioA1 ILE 59 H -0.08 0.70 -0.07 -0.55 8.25 8.24 2rioA1 ILE 59 HA -0.32 -0.05 0.23 -0.75 4.18 3.29 2rioA1 ILE 59 HB -0.16 0.12 0.07 -0.04 1.89 1.88 2rioA1 ILE 59 HG12 -0.37 -0.05 -0.04 -0.04 1.49 0.98 2rioA1 ILE 59 HG13 -0.13 -0.05 0.01 -0.04 1.21 1.00 2rioA1 ILE 59 HG23 -0.68 -0.01 -0.20 -0.04 0.93 -0.01 2rioA1 ILE 59 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 2rioA1 LYS 60 H -0.09 0.35 -0.46 -0.55 8.42 7.68 2rioA1 LYS 60 HA -0.09 -0.01 0.43 -0.75 4.32 3.89 2rioA1 LYS 60 HB2 -0.04 0.03 0.15 -0.04 1.87 1.96 2rioA1 LYS 60 HB3 -0.03 0.13 0.19 -0.04 1.79 2.03 2rioA1 LYS 60 HG2 -0.02 -0.01 -0.11 -0.04 1.46 1.27 2rioA1 LYS 60 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 2rioA1 LYS 60 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2rioA1 LYS 60 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 2rioA1 LYS 60 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2rioA1 LYS 60 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2rioA1 LEU 61 H -0.03 0.52 -0.17 -0.55 8.37 8.14 2rioA1 LEU 61 HA 0.00 0.07 0.57 -0.75 4.35 4.24 2rioA1 LEU 61 HB2 0.09 0.10 0.03 -0.04 1.64 1.82 2rioA1 LEU 61 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 2rioA1 LEU 61 HG 0.00 0.15 -0.01 -0.04 1.64 1.74 2rioA1 LEU 61 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 2rioA1 LEU 61 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 2rioA1 LEU 62 H -0.11 0.47 -0.07 -0.55 8.37 8.11 2rioA1 LEU 62 HA -0.58 0.05 0.48 -0.75 4.35 3.54 2rioA1 LEU 62 HB2 -0.31 0.05 0.01 -0.04 1.64 1.35 2rioA1 LEU 62 HB3 -0.38 -0.00 0.01 -0.04 1.64 1.23 2rioA1 LEU 62 HG -1.14 -0.09 -0.07 -0.04 1.64 0.30 2rioA1 LEU 62 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.57 2rioA1 LEU 62 HD23 -0.65 0.02 -0.08 -0.04 0.89 0.14 2rioA1 THR 63 H -0.26 0.64 0.03 -0.55 8.28 8.14 2rioA1 THR 63 HA -0.06 -0.03 0.55 -0.75 4.39 4.09 2rioA1 THR 63 HB -0.12 0.13 0.22 -0.04 4.32 4.51 2rioA1 THR 63 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2rioA1 GLU 64 H -0.04 0.34 -0.39 -0.55 8.60 7.96 2rioA1 GLU 64 HA 0.01 0.01 0.36 -0.75 4.29 3.91 2rioA1 GLU 64 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.13 2rioA1 GLU 64 HB3 -0.00 0.08 0.18 -0.04 1.99 2.21 2rioA1 GLU 64 HG2 -0.00 0.05 -0.11 -0.04 2.34 2.23 2rioA1 GLU 64 HG3 0.00 -0.06 0.11 -0.04 2.34 2.35 2rioA1 SER 65 H -0.02 0.45 -0.41 -0.55 8.46 7.94 2rioA1 SER 65 HA 0.18 0.09 0.59 -0.75 4.49 4.60 2rioA1 SER 65 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 2rioA1 SER 65 HB3 0.24 -0.12 0.06 -0.04 3.93 4.07 2rioA1 ASP 66 H -0.00 0.33 -0.08 -0.55 8.40 8.09 2rioA1 ASP 66 HA -0.02 0.10 -0.11 -0.75 4.63 3.85 2rioA1 ASP 66 HB2 -0.10 0.19 -0.01 -0.04 2.71 2.74 2rioA1 ASP 66 HB3 -0.15 0.09 -0.04 -0.04 2.70 2.56 2rioA1 ASP 67 H 0.05 0.13 -0.31 -0.55 8.40 7.72 2rioA1 ASP 67 HA -0.02 0.07 0.63 -0.75 4.63 4.56 2rioA1 ASP 67 HB2 0.03 -0.00 0.05 -0.04 2.71 2.74 2rioA1 ASP 67 HB3 0.03 0.02 -0.05 -0.04 2.70 2.65 2rioA1 HIS 68 H -0.09 0.29 -0.12 -0.55 8.41 7.95 2rioA1 HIS 68 HA -0.28 0.08 0.45 -0.75 4.63 4.14 2rioA1 HIS 68 HB2 -1.49 0.04 0.11 -0.04 3.26 1.88 2rioA1 HIS 68 HB3 -0.33 0.03 0.09 -0.04 3.20 2.95 2rioA1 HIS 68 HD2 -0.31 0.01 0.02 -0.04 6.97 6.64 2rioA1 HIS 68 HE1 -0.07 -0.02 -0.18 -0.04 7.75 7.43 2rioA1 PRO 69 HA -0.16 0.13 0.50 -0.51 4.44 4.39 2rioA1 PRO 69 HB2 -0.20 0.02 -0.04 -0.04 2.28 2.01 2rioA1 PRO 69 HB3 -0.17 0.02 0.14 -0.04 2.02 1.97 2rioA1 PRO 69 HG2 -0.57 -0.02 0.02 -0.04 2.03 1.43 2rioA1 PRO 69 HG3 -0.32 0.03 0.07 -0.04 2.03 1.76 2rioA1 PRO 69 HD2 -1.17 0.03 0.24 -0.04 3.68 2.74 2rioA1 PRO 69 HD3 -0.35 0.18 0.22 -0.04 3.65 3.65 2rioA1 ASN 70 H 0.33 0.03 -0.48 -0.55 8.53 7.86 2rioA1 ASN 70 HA -0.06 0.48 0.88 -0.75 4.76 5.31 2rioA1 ASN 70 HB2 0.20 -0.09 0.08 -0.04 2.88 3.03 2rioA1 ASN 70 HB3 0.03 -0.07 0.15 -0.04 2.79 2.85 2rioA1 ASN 70 HD21 -0.06 -0.07 -0.02 -0.04 7.03 6.84 2rioA1 ASN 70 HD22 -0.08 0.46 0.11 -0.04 7.74 8.19 2rioA1 VAL 71 H 0.02 0.61 -0.28 -0.55 8.24 8.04 2rioA1 VAL 71 HA 0.10 0.04 0.91 -0.75 4.13 4.42 2rioA1 VAL 71 HB 0.07 0.12 0.03 -0.04 2.12 2.30 2rioA1 VAL 71 HG13 0.06 0.01 -0.18 -0.04 0.97 0.81 2rioA1 VAL 71 HG23 0.13 -0.05 -0.09 -0.04 0.95 0.90 2rioA1 ILE 72 H 0.06 0.65 0.11 -0.55 8.25 8.53 2rioA1 ILE 72 HA -0.01 0.03 0.46 -0.75 4.18 3.91 2rioA1 ILE 72 HB 0.05 0.03 -0.15 -0.04 1.89 1.78 2rioA1 ILE 72 HG12 0.04 0.01 -0.10 -0.04 1.49 1.40 2rioA1 ILE 72 HG13 0.05 -0.04 0.04 -0.04 1.21 1.22 2rioA1 ILE 72 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2rioA1 ILE 72 HD13 0.06 0.02 -0.10 -0.04 0.88 0.82 2rioA1 ARG 73 H -0.02 0.07 0.16 -0.55 8.46 8.13 2rioA1 ARG 73 HA -0.11 0.16 0.71 -0.75 4.34 4.36 2rioA1 ARG 73 HB2 -0.08 0.18 0.12 -0.04 1.90 2.07 2rioA1 ARG 73 HB3 -0.14 -0.18 0.14 -0.04 1.80 1.58 2rioA1 ARG 73 HG2 -1.11 -0.11 -0.32 -0.04 1.67 0.09 2rioA1 ARG 73 HG3 -0.33 0.10 -0.07 -0.04 1.67 1.33 2rioA1 ARG 73 HD2 -0.11 0.11 -0.02 -0.04 3.22 3.16 2rioA1 ARG 73 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2rioA1 TYR 74 H -0.03 0.24 0.12 -0.55 8.29 8.07 2rioA1 TYR 74 HA -0.11 0.12 0.80 -0.75 4.56 4.61 2rioA1 TYR 74 HB2 -0.15 -0.01 -0.00 -0.04 3.06 2.86 2rioA1 TYR 74 HB3 -0.14 0.03 0.10 -0.04 2.98 2.93 2rioA1 TYR 74 HD2 -0.06 0.02 -0.10 -0.04 7.15 6.96 2rioA1 TYR 74 HE2 -0.02 -0.02 -0.15 -0.04 6.85 6.62 2rioA1 TYR 75 H -0.23 0.58 0.17 -0.55 8.29 8.26 2rioA1 TYR 75 HA -0.22 0.22 0.88 -0.75 4.56 4.68 2rioA1 TYR 75 HB2 -0.30 -0.01 -0.13 -0.04 3.06 2.58 2rioA1 TYR 75 HB3 -0.37 -0.04 -0.16 -0.04 2.98 2.37 2rioA1 TYR 75 HD2 0.01 -0.01 -0.28 -0.04 7.15 6.83 2rioA1 TYR 75 HE2 0.05 -0.04 -0.14 -0.04 6.85 6.68 2rioA1 CYS 76 H -0.56 0.26 0.22 -0.55 8.50 7.88 2rioA1 CYS 76 HA -0.47 0.12 0.37 -0.75 4.58 3.84 2rioA1 CYS 76 HB2 -0.28 0.03 0.13 -0.04 2.97 2.82 2rioA1 CYS 76 HB3 -0.61 0.14 -0.06 -0.04 2.97 2.40 2rioA1 SER 77 H -0.05 0.29 0.23 -0.55 8.46 8.38 2rioA1 SER 77 HA 0.07 0.30 1.03 -0.75 4.49 5.13 2rioA1 SER 77 HB2 0.15 -0.03 0.04 -0.04 3.95 4.07 2rioA1 SER 77 HB3 0.12 -0.02 -0.11 -0.04 3.93 3.88 2rioA1 GLU 78 H 0.15 0.64 0.30 -0.55 8.60 9.14 2rioA1 GLU 78 HA 0.07 0.08 0.76 -0.75 4.29 4.45 2rioA1 GLU 78 HB2 0.01 -0.00 -0.22 -0.04 2.09 1.83 2rioA1 GLU 78 HB3 0.05 -0.01 0.04 -0.04 1.99 2.02 2rioA1 GLU 78 HG2 0.01 0.05 -0.05 -0.04 2.34 2.30 2rioA1 GLU 78 HG3 0.04 0.03 0.16 -0.04 2.34 2.52 2rioA1 THR 79 H 0.10 0.17 0.19 -0.55 8.28 8.20 2rioA1 THR 79 HA 0.17 0.15 0.86 -0.75 4.39 4.82 2rioA1 THR 79 HB 0.08 -0.04 0.12 -0.04 4.32 4.45 2rioA1 THR 79 HG23 0.06 0.03 -0.11 -0.04 1.22 1.17 2rioA1 THR 80 H 0.15 0.45 0.28 -0.55 8.28 8.62 2rioA1 THR 80 HA 0.10 0.15 0.64 -0.75 4.39 4.53 2rioA1 THR 80 HB 0.43 0.16 -0.01 -0.04 4.32 4.86 2rioA1 THR 80 HG23 0.18 -0.33 0.18 -0.04 1.22 1.20 2rioA1 ASP 81 H 0.04 0.17 0.14 -0.55 8.40 8.21 2rioA1 ASP 81 HA -0.01 0.13 0.65 -0.75 4.63 4.64 2rioA1 ASP 81 HB2 -0.03 0.04 0.10 -0.04 2.71 2.78 2rioA1 ASP 81 HB3 0.00 0.03 0.16 -0.04 2.70 2.85 2rioA1 ARG 82 H -0.08 -0.01 -0.06 -0.55 8.46 7.75 2rioA1 ARG 82 HA -0.27 0.18 0.49 -0.75 4.34 3.99 2rioA1 ARG 82 HB2 -0.52 0.00 0.11 -0.04 1.90 1.46 2rioA1 ARG 82 HB3 -1.20 0.03 -0.00 -0.04 1.80 0.59 2rioA1 ARG 82 HG2 -0.24 0.04 -0.07 -0.04 1.67 1.36 2rioA1 ARG 82 HG3 -0.16 -0.05 -0.03 -0.04 1.67 1.39 2rioA1 ARG 82 HD2 -0.31 0.01 -0.00 -0.04 3.22 2.87 2rioA1 ARG 82 HD3 -0.12 0.01 -0.00 -0.04 3.22 3.07 2rioA1 PHE 83 H 0.01 0.04 0.09 -0.55 8.34 7.92 2rioA1 PHE 83 HA -0.08 0.12 1.03 -0.75 4.62 4.93 2rioA1 PHE 83 HB2 -0.35 -0.05 -0.06 -0.04 3.15 2.64 2rioA1 PHE 83 HB3 -0.57 0.12 -0.14 -0.04 3.06 2.44 2rioA1 PHE 83 HD2 0.01 0.07 -0.15 -0.04 7.28 7.17 2rioA1 PHE 83 HE2 -0.04 0.03 -0.08 -0.04 7.38 7.25 2rioA1 PHE 83 HZ -0.20 0.01 -0.06 -0.04 7.32 7.03 2rioA1 LEU 84 H 0.08 0.54 0.11 -0.55 8.37 8.55 2rioA1 LEU 84 HA 0.12 0.18 0.97 -0.75 4.35 4.86 2rioA1 LEU 84 HB2 0.09 -0.02 -0.01 -0.04 1.64 1.65 2rioA1 LEU 84 HB3 0.08 -0.02 -0.00 -0.04 1.64 1.66 2rioA1 LEU 84 HG 0.08 0.02 -0.42 -0.04 1.64 1.29 2rioA1 LEU 84 HD13 0.11 0.02 -0.13 -0.04 0.93 0.88 2rioA1 LEU 84 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 2rioA1 TYR 85 H 0.33 0.74 0.27 -0.55 8.29 9.08 2rioA1 TYR 85 HA 0.06 0.26 0.82 -0.75 4.56 4.94 2rioA1 TYR 85 HB2 0.04 -0.05 0.13 -0.04 3.06 3.14 2rioA1 TYR 85 HB3 0.03 0.01 -0.14 -0.04 2.98 2.84 2rioA1 TYR 85 HD2 0.06 0.18 -0.12 -0.04 7.15 7.23 2rioA1 TYR 85 HE2 0.05 -0.03 -0.12 -0.04 6.85 6.71 2rioA1 ILE 86 H 0.11 0.64 0.20 -0.55 8.25 8.65 2rioA1 ILE 86 HA 0.12 0.17 1.02 -0.75 4.18 4.74 2rioA1 ILE 86 HB 0.09 -0.04 0.18 -0.04 1.89 2.09 2rioA1 ILE 86 HG12 0.17 0.02 -0.09 -0.04 1.49 1.55 2rioA1 ILE 86 HG13 0.11 -0.06 -0.43 -0.04 1.21 0.79 2rioA1 ILE 86 HG23 0.25 0.01 -0.17 -0.04 0.93 0.98 2rioA1 ILE 86 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 2rioA1 ALA 87 H -0.07 0.72 0.32 -0.55 8.40 8.83 2rioA1 ALA 87 HA 0.02 0.30 0.80 -0.75 4.34 4.70 2rioA1 ALA 87 HB3 -0.16 -0.04 -0.01 -0.04 1.41 1.16 2rioA1 LEU 88 H 0.09 0.55 0.35 -0.55 8.37 8.81 2rioA1 LEU 88 HA 0.14 0.23 0.92 -0.75 4.35 4.89 2rioA1 LEU 88 HB2 0.09 -0.03 -0.03 -0.04 1.64 1.62 2rioA1 LEU 88 HB3 0.09 0.03 0.04 -0.04 1.64 1.76 2rioA1 LEU 88 HG 0.09 -0.01 -0.55 -0.04 1.64 1.13 2rioA1 LEU 88 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2rioA1 LEU 88 HD23 0.13 0.01 -0.14 -0.04 0.89 0.85 2rioA1 GLU 89 H 0.16 0.43 0.20 -0.55 8.60 8.85 2rioA1 GLU 89 HA 0.36 0.05 0.58 -0.75 4.29 4.53 2rioA1 GLU 89 HB2 0.15 -0.05 0.05 -0.04 2.09 2.20 2rioA1 GLU 89 HB3 0.26 0.07 -0.12 -0.04 1.99 2.15 2rioA1 GLU 89 HG2 0.11 0.04 0.15 -0.04 2.34 2.59 2rioA1 GLU 89 HG3 0.17 -0.01 0.08 -0.04 2.34 2.53 2rioA1 LEU 90 H 0.11 0.21 0.14 -0.55 8.37 8.28 2rioA1 LEU 90 HA 0.07 0.04 0.55 -0.75 4.35 4.26 2rioA1 LEU 90 HB2 0.03 -0.06 -0.27 -0.04 1.64 1.29 2rioA1 LEU 90 HB3 0.04 -0.01 -0.00 -0.04 1.64 1.63 2rioA1 LEU 90 HG 0.04 0.03 -0.35 -0.04 1.64 1.31 2rioA1 LEU 90 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2rioA1 LEU 90 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2rioA1 CYS 91 H 0.06 0.17 0.10 -0.55 8.50 8.28 2rioA1 CYS 91 HA 0.11 0.08 0.75 -0.75 4.58 4.77 2rioA1 CYS 91 HB2 0.05 -0.01 -0.06 -0.04 2.97 2.91 2rioA1 CYS 91 HB3 0.06 0.10 -0.02 -0.04 2.97 3.07 2rioA1 ASN 92 H 0.06 0.57 0.48 -0.55 8.53 9.10 2rioA1 ASN 92 HA 0.03 0.12 0.61 -0.75 4.76 4.77 2rioA1 ASN 92 HB2 0.04 0.07 0.07 -0.04 2.88 3.02 2rioA1 ASN 92 HB3 0.03 0.02 0.04 -0.04 2.79 2.83 2rioA1 ASN 92 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 2rioA1 ASN 92 HD22 0.03 0.08 -0.00 -0.04 7.74 7.80 2rioA1 LEU 93 H 0.03 0.37 0.26 -0.55 8.37 8.49 2rioA1 LEU 93 HA 0.02 0.13 0.46 -0.75 4.35 4.21 2rioA1 LEU 93 HB2 0.02 -0.08 0.11 -0.04 1.64 1.64 2rioA1 LEU 93 HB3 0.02 0.19 -0.06 -0.04 1.64 1.75 2rioA1 LEU 93 HG 0.02 0.07 -0.25 -0.04 1.64 1.44 2rioA1 LEU 93 HD13 0.00 0.01 -0.21 -0.04 0.93 0.69 2rioA1 LEU 93 HD23 0.03 0.00 -0.19 -0.04 0.89 0.69 2rioA1 ASN 94 H 0.01 0.09 0.17 -0.55 8.53 8.25 2rioA1 ASN 94 HA 0.00 0.24 0.96 -0.75 4.76 5.20 2rioA1 ASN 94 HB2 -0.03 0.18 0.14 -0.04 2.88 3.13 2rioA1 ASN 94 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 2rioA1 ASN 94 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 2rioA1 ASN 94 HD22 -0.01 0.14 0.08 -0.04 7.74 7.91 2rioA1 LEU 95 H -0.03 0.75 0.38 -0.55 8.37 8.93 2rioA1 LEU 95 HA 0.05 0.04 0.29 -0.75 4.35 3.97 2rioA1 LEU 95 HB2 0.00 0.07 0.01 -0.04 1.64 1.68 2rioA1 LEU 95 HB3 -0.05 0.05 0.26 -0.04 1.64 1.86 2rioA1 LEU 95 HG 0.18 -0.02 -0.13 -0.04 1.64 1.62 2rioA1 LEU 95 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 2rioA1 LEU 95 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2rioA1 GLN 96 H 0.00 0.15 -0.24 -0.55 8.47 7.84 2rioA1 GLN 96 HA 0.32 0.14 0.43 -0.75 4.36 4.49 2rioA1 GLN 96 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.00 2rioA1 GLN 96 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.93 2rioA1 GLN 96 HG2 0.11 0.03 -0.28 -0.04 2.40 2.22 2rioA1 GLN 96 HG3 0.23 0.06 -0.01 -0.04 2.39 2.63 2rioA1 GLN 96 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 2rioA1 GLN 96 HE22 0.07 0.02 -0.07 -0.04 7.69 7.66 2rioA1 ASP 97 H 0.04 0.04 -0.20 -0.55 8.40 7.73 2rioA1 ASP 97 HA 0.04 0.05 0.48 -0.75 4.63 4.44 2rioA1 ASP 97 HB2 0.02 0.11 0.03 -0.04 2.71 2.83 2rioA1 ASP 97 HB3 0.02 0.02 -0.03 -0.04 2.70 2.66 2rioA1 LEU 98 H 0.04 0.34 -0.33 -0.55 8.37 7.87 2rioA1 LEU 98 HA -0.02 -0.05 0.41 -0.75 4.35 3.93 2rioA1 LEU 98 HB2 0.02 -0.09 -0.07 -0.04 1.64 1.45 2rioA1 LEU 98 HB3 0.04 0.09 0.02 -0.04 1.64 1.76 2rioA1 LEU 98 HG -0.04 0.14 -0.45 -0.04 1.64 1.26 2rioA1 LEU 98 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 2rioA1 LEU 98 HD23 0.10 -0.03 -0.15 -0.04 0.89 0.77 2rioA1 VAL 99 H 0.06 0.33 -0.23 -0.55 8.24 7.85 2rioA1 VAL 99 HA -0.06 0.10 0.26 -0.75 4.13 3.67 2rioA1 VAL 99 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2rioA1 VAL 99 HG13 -0.36 0.02 -0.20 -0.04 0.97 0.39 2rioA1 VAL 99 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 2rioA1 GLU 100 H 0.03 0.42 -0.17 -0.55 8.60 8.34 2rioA1 GLU 100 HA -0.01 0.00 0.43 -0.75 4.29 3.95 2rioA1 GLU 100 HB2 0.03 0.05 0.19 -0.04 2.09 2.32 2rioA1 GLU 100 HB3 0.01 -0.07 0.16 -0.04 1.99 2.05 2rioA1 GLU 100 HG2 0.03 -0.11 0.01 -0.04 2.34 2.24 2rioA1 GLU 100 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.31 2rioA1 SER 101 H -0.02 -0.02 0.09 -0.55 8.46 7.96 2rioA1 SER 101 HA -0.02 -0.07 0.24 -0.75 4.49 3.89 2rioA1 SER 101 HB2 0.00 -0.12 0.17 -0.04 3.95 3.96 2rioA1 SER 101 HB3 -0.01 0.09 0.30 -0.04 3.93 4.28 2rioA1 LYS 102 H -0.03 0.16 0.05 -0.55 8.42 8.05 2rioA1 LYS 102 HA -0.05 -0.02 -0.08 -0.75 4.32 3.42 2rioA1 LYS 102 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.79 2rioA1 LYS 102 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.75 2rioA1 LYS 102 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.36 2rioA1 LYS 102 HG3 -0.05 0.03 0.02 -0.04 1.46 1.42 2rioA1 LYS 102 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2rioA1 LYS 102 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 2rioA1 LYS 102 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2rioA1 LYS 102 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 2rioA1 TYR 115 HA 0.01 -0.13 0.27 -0.75 4.56 3.95 2rioA1 TYR 115 HB2 0.01 -0.01 1.35 -0.04 3.06 4.38 2rioA1 TYR 115 HB3 0.02 0.01 0.04 -0.04 2.98 3.01 2rioA1 TYR 115 HD2 0.01 -0.03 -0.15 -0.04 7.15 6.94 2rioA1 TYR 115 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 2rioA1 ASN 116 H -0.28 0.09 0.06 -0.55 8.53 7.85 2rioA1 ASN 116 HA -0.32 0.34 1.07 -0.75 4.76 5.09 2rioA1 ASN 116 HB2 -0.09 0.11 -0.04 -0.04 2.88 2.82 2rioA1 ASN 116 HB3 -0.11 -0.04 0.20 -0.04 2.79 2.80 2rioA1 ASN 116 HD21 -0.03 0.05 0.00 -0.04 7.03 7.01 2rioA1 ASN 116 HD22 -0.03 0.09 0.05 -0.04 7.74 7.81 2rioA1 PRO 117 HA -0.26 0.07 0.41 -0.51 4.44 4.15 2rioA1 PRO 117 HB2 -0.14 0.00 -0.10 -0.04 2.28 2.00 2rioA1 PRO 117 HB3 -0.15 0.14 0.01 -0.04 2.02 1.98 2rioA1 PRO 117 HG2 -0.18 -0.07 0.08 -0.04 2.03 1.82 2rioA1 PRO 117 HG3 -0.17 0.20 0.03 -0.04 2.03 2.05 2rioA1 PRO 117 HD2 -0.27 0.10 0.32 -0.04 3.68 3.79 2rioA1 PRO 117 HD3 -0.65 0.32 0.08 -0.04 3.65 3.36 2rioA1 ILE 118 H -0.15 0.19 -0.10 -0.55 8.25 7.63 2rioA1 ILE 118 HA -0.11 0.08 0.44 -0.75 4.18 3.84 2rioA1 ILE 118 HB -0.07 -0.01 0.08 -0.04 1.89 1.85 2rioA1 ILE 118 HG12 -0.21 0.02 0.01 -0.04 1.49 1.27 2rioA1 ILE 118 HG13 -0.14 -0.07 0.02 -0.04 1.21 0.98 2rioA1 ILE 118 HG23 -0.05 0.05 -0.11 -0.04 0.93 0.78 2rioA1 ILE 118 HD13 -0.13 0.04 0.04 -0.04 0.88 0.79 2rioA1 SER 119 H -0.07 0.13 -0.32 -0.55 8.46 7.66 2rioA1 SER 119 HA 0.02 0.10 0.40 -0.75 4.49 4.26 2rioA1 SER 119 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2rioA1 SER 119 HB3 -0.06 0.11 0.15 -0.04 3.93 4.09 2rioA1 LEU 120 H -0.08 0.31 -0.10 -0.55 8.37 7.96 2rioA1 LEU 120 HA -0.02 -0.00 0.45 -0.75 4.35 4.02 2rioA1 LEU 120 HB2 -0.05 0.14 0.17 -0.04 1.64 1.86 2rioA1 LEU 120 HB3 -0.01 -0.02 -0.09 -0.04 1.64 1.49 2rioA1 LEU 120 HG 0.05 -0.04 -0.06 -0.04 1.64 1.55 2rioA1 LEU 120 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 2rioA1 LEU 120 HD23 0.17 0.00 -0.10 -0.04 0.89 0.93 2rioA1 LEU 121 H -0.12 0.50 -0.19 -0.55 8.37 8.01 2rioA1 LEU 121 HA -0.37 -0.02 0.38 -0.75 4.35 3.58 2rioA1 LEU 121 HB2 -0.15 0.15 0.20 -0.04 1.64 1.79 2rioA1 LEU 121 HB3 -0.42 -0.00 -0.08 -0.04 1.64 1.09 2rioA1 LEU 121 HG -1.88 -0.05 0.03 -0.04 1.64 -0.30 2rioA1 LEU 121 HD13 -0.22 0.04 -0.02 -0.04 0.93 0.69 2rioA1 LEU 121 HD23 -0.39 -0.01 -0.04 -0.04 0.89 0.42 2rioA1 ARG 122 H 0.01 0.61 -0.06 -0.55 8.46 8.46 2rioA1 ARG 122 HA -0.61 0.01 0.39 -0.75 4.34 3.36 2rioA1 ARG 122 HB2 -0.12 0.05 0.12 -0.04 1.90 1.92 2rioA1 ARG 122 HB3 -0.08 0.11 0.15 -0.04 1.80 1.94 2rioA1 ARG 122 HG2 -0.22 -0.09 -0.08 -0.04 1.67 1.24 2rioA1 ARG 122 HG3 -0.52 0.04 0.05 -0.04 1.67 1.19 2rioA1 ARG 122 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.10 2rioA1 ARG 122 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 2rioA1 GLN 123 H -0.06 0.49 -0.23 -0.55 8.47 8.12 2rioA1 GLN 123 HA -0.03 0.04 0.42 -0.75 4.36 4.03 2rioA1 GLN 123 HB2 -0.02 0.08 0.16 -0.04 2.15 2.32 2rioA1 GLN 123 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.94 2rioA1 GLN 123 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 2rioA1 GLN 123 HG3 -0.03 0.17 0.03 -0.04 2.39 2.51 2rioA1 GLN 123 HE21 -0.01 0.48 0.11 -0.04 6.97 7.52 2rioA1 GLN 123 HE22 -0.02 -0.04 -0.16 -0.04 7.69 7.44 2rioA1 ILE 124 H 0.00 0.56 -0.05 -0.55 8.25 8.21 2rioA1 ILE 124 HA -0.00 0.00 0.51 -0.75 4.18 3.94 2rioA1 ILE 124 HB 0.24 0.14 0.12 -0.04 1.89 2.35 2rioA1 ILE 124 HG12 0.01 -0.09 -0.03 -0.04 1.49 1.35 2rioA1 ILE 124 HG13 0.03 0.11 0.05 -0.04 1.21 1.36 2rioA1 ILE 124 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.78 2rioA1 ILE 124 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 2rioA1 ALA 125 H 0.10 0.60 -0.11 -0.55 8.40 8.45 2rioA1 ALA 125 HA -0.00 -0.07 0.42 -0.75 4.34 3.94 2rioA1 ALA 125 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 2rioA1 SER 126 H -0.06 0.43 -0.35 -0.55 8.46 7.93 2rioA1 SER 126 HA -0.07 0.01 0.42 -0.75 4.49 4.10 2rioA1 SER 126 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 2rioA1 SER 126 HB3 0.03 0.11 0.22 -0.04 3.93 4.25 2rioA1 GLY 127 H -0.07 0.60 0.03 -0.55 8.43 8.44 2rioA1 GLY 127 HA2 -0.46 -0.02 0.47 -0.51 4.01 3.48 2rioA1 GLY 127 HA3 -0.09 0.17 0.32 -0.51 4.01 3.89 2rioA1 VAL 128 H -0.12 0.57 -0.11 -0.55 8.24 8.02 2rioA1 VAL 128 HA -0.18 -0.00 0.42 -0.75 4.13 3.61 2rioA1 VAL 128 HB -0.19 0.08 0.13 -0.04 2.12 2.10 2rioA1 VAL 128 HG13 -0.50 -0.03 -0.09 -0.04 0.97 0.31 2rioA1 VAL 128 HG23 -0.15 0.04 0.01 -0.04 0.95 0.81 2rioA1 ALA 129 H -0.15 0.85 0.02 -0.55 8.40 8.57 2rioA1 ALA 129 HA -0.10 -0.13 0.55 -0.75 4.34 3.91 2rioA1 ALA 129 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2rioA1 HIS 130 H -0.12 0.60 -0.23 -0.55 8.41 8.11 2rioA1 HIS 130 HA -0.06 0.00 0.61 -0.75 4.63 4.43 2rioA1 HIS 130 HB2 -0.56 0.06 0.17 -0.04 3.26 2.89 2rioA1 HIS 130 HB3 -0.26 0.17 0.17 -0.04 3.20 3.23 2rioA1 HIS 130 HD2 0.08 -0.03 0.04 -0.04 6.97 7.02 2rioA1 HIS 130 HE1 0.06 0.01 0.08 -0.04 7.75 7.86 2rioA1 LEU 131 H -0.01 0.48 0.04 -0.55 8.37 8.33 2rioA1 LEU 131 HA 0.00 0.03 0.54 -0.75 4.35 4.16 2rioA1 LEU 131 HB2 0.00 0.10 0.26 -0.04 1.64 1.95 2rioA1 LEU 131 HB3 0.13 0.18 -0.02 -0.04 1.64 1.89 2rioA1 LEU 131 HG 0.17 -0.05 -0.08 -0.04 1.64 1.64 2rioA1 LEU 131 HD13 0.29 0.05 -0.00 -0.04 0.93 1.23 2rioA1 LEU 131 HD23 0.01 -0.04 -0.07 -0.04 0.89 0.75 2rioA1 HIS 132 H 0.05 0.52 -0.14 -0.55 8.41 8.29 2rioA1 HIS 132 HA -0.03 0.05 0.35 -0.75 4.63 4.25 2rioA1 HIS 132 HB2 -0.02 0.11 0.20 -0.04 3.26 3.51 2rioA1 HIS 132 HB3 -0.01 -0.10 0.05 -0.04 3.20 3.10 2rioA1 HIS 132 HD2 -0.02 0.26 0.03 -0.04 6.97 7.20 2rioA1 HIS 132 HE1 -0.02 0.06 0.09 -0.04 7.75 7.84 2rioA1 SER 133 H 0.02 0.52 -0.13 -0.55 8.46 8.33 2rioA1 SER 133 HA 0.01 -0.02 0.63 -0.75 4.49 4.35 2rioA1 SER 133 HB2 -0.11 0.28 0.22 -0.04 3.95 4.30 2rioA1 SER 133 HB3 -0.07 -0.04 -0.12 -0.04 3.93 3.66 2rioA1 LEU 134 H -0.08 0.39 -0.27 -0.55 8.37 7.86 2rioA1 LEU 134 HA -0.05 0.06 0.56 -0.75 4.35 4.18 2rioA1 LEU 134 HB2 -0.07 0.08 0.12 -0.04 1.64 1.73 2rioA1 LEU 134 HB3 -0.05 -0.06 0.15 -0.04 1.64 1.64 2rioA1 LEU 134 HG -0.33 0.19 0.09 -0.04 1.64 1.55 2rioA1 LEU 134 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.61 2rioA1 LEU 134 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.72 2rioA1 LYS 135 H -0.01 0.24 -0.71 -0.55 8.42 7.38 2rioA1 LYS 135 HA -0.04 0.05 0.31 -0.75 4.32 3.89 2rioA1 LYS 135 HB2 -0.02 0.16 -0.05 -0.04 1.87 1.91 2rioA1 LYS 135 HB3 -0.03 -0.16 0.33 -0.04 1.79 1.89 2rioA1 LYS 135 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 2rioA1 LYS 135 HG3 -0.03 0.05 0.05 -0.04 1.46 1.49 2rioA1 LYS 135 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2rioA1 LYS 135 HD3 -0.02 0.06 -0.10 -0.04 1.68 1.59 2rioA1 LYS 135 HE2 -0.02 0.05 -0.12 -0.04 2.99 2.86 2rioA1 LYS 135 HE3 -0.01 0.08 -0.09 -0.04 2.99 2.92 2rioA1 ILE 136 H 0.02 0.67 -0.15 -0.55 8.25 8.24 2rioA1 ILE 136 HA 0.00 0.18 0.85 -0.75 4.18 4.46 2rioA1 ILE 136 HB 0.07 0.01 0.07 -0.04 1.89 1.99 2rioA1 ILE 136 HG12 0.02 -0.05 -0.16 -0.04 1.49 1.26 2rioA1 ILE 136 HG13 0.01 0.20 -0.27 -0.04 1.21 1.11 2rioA1 ILE 136 HG23 0.07 -0.04 -0.29 -0.04 0.93 0.63 2rioA1 ILE 136 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.84 2rioA1 ILE 137 H -0.02 0.77 0.29 -0.55 8.25 8.75 2rioA1 ILE 137 HA 0.08 0.06 0.90 -0.75 4.18 4.47 2rioA1 ILE 137 HB -0.04 0.07 0.11 -0.04 1.89 2.00 2rioA1 ILE 137 HG12 -0.15 -0.11 -0.15 -0.04 1.49 1.03 2rioA1 ILE 137 HG13 -0.10 0.01 -0.34 -0.04 1.21 0.73 2rioA1 ILE 137 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2rioA1 ILE 137 HD13 -0.06 0.04 -0.11 -0.04 0.88 0.71 2rioA1 HIS 138 H 0.13 0.12 0.10 -0.55 8.41 8.22 2rioA1 HIS 138 HA -0.24 0.12 0.26 -0.75 4.63 4.01 2rioA1 HIS 138 HB2 -0.20 0.09 0.03 -0.04 3.26 3.15 2rioA1 HIS 138 HB3 -0.11 -0.14 0.11 -0.04 3.20 3.02 2rioA1 HIS 138 HD2 -0.96 0.00 -0.18 -0.04 6.97 5.79 2rioA1 HIS 138 HE1 -0.15 0.18 -0.25 -0.04 7.75 7.49 2rioA1 ARG 139 H 0.11 0.01 0.06 -0.55 8.46 8.08 2rioA1 ARG 139 HA 0.03 0.01 0.30 -0.75 4.34 3.93 2rioA1 ARG 139 HB2 -0.10 0.46 -2.91 -0.04 1.90 -0.69 2rioA1 ARG 139 HB3 -0.03 -0.01 1.16 -0.04 1.80 2.87 2rioA1 ARG 139 HG2 -0.02 -0.04 -0.60 -0.04 1.67 0.97 2rioA1 ARG 139 HG3 -0.02 -0.20 -0.10 -0.04 1.67 1.31 2rioA1 ARG 139 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 2rioA1 ARG 139 HD3 -0.06 0.27 0.60 -0.04 3.22 3.99 2rioA1 ASP 140 H 0.53 -0.04 -0.47 -0.55 8.40 7.88 2rioA1 ASP 140 HA 0.07 0.21 0.56 -0.75 4.63 4.71 2rioA1 ASP 140 HB2 -0.05 0.07 -0.39 -0.04 2.71 2.30 2rioA1 ASP 140 HB3 0.05 0.04 -0.03 -0.04 2.70 2.72 2rioA1 LEU 141 H 0.06 0.04 -0.00 -0.55 8.37 7.91 2rioA1 LEU 141 HA -0.27 0.11 0.58 -0.75 4.35 4.01 2rioA1 LEU 141 HB2 -0.09 0.01 -0.03 -0.04 1.64 1.49 2rioA1 LEU 141 HB3 -0.21 0.02 -0.08 -0.04 1.64 1.33 2rioA1 LEU 141 HG -0.28 -0.20 0.02 -0.04 1.64 1.15 2rioA1 LEU 141 HD13 -0.11 0.01 0.06 -0.04 0.93 0.85 2rioA1 LEU 141 HD23 -0.67 0.04 -0.04 -0.04 0.89 0.18 2rioA1 LYS 142 H -0.31 0.28 0.17 -0.55 8.42 8.00 2rioA1 LYS 142 HA -0.94 0.15 0.36 -0.75 4.32 3.14 2rioA1 LYS 142 HB2 -1.73 -0.01 0.03 -0.04 1.87 0.11 2rioA1 LYS 142 HB3 -0.73 0.27 -0.12 -0.04 1.79 1.17 2rioA1 LYS 142 HG2 -0.26 0.15 -0.28 -0.04 1.46 1.02 2rioA1 LYS 142 HG3 -0.40 -0.30 -0.27 -0.04 1.46 0.44 2rioA1 LYS 142 HD2 -0.32 -0.03 -0.12 -0.04 1.69 1.17 2rioA1 LYS 142 HD3 -0.12 0.09 -0.23 -0.04 1.68 1.39 2rioA1 LYS 142 HE2 -0.08 0.05 -0.10 -0.04 2.99 2.83 2rioA1 LYS 142 HE3 -0.09 -0.09 -0.09 -0.04 2.99 2.68 2rioA1 PRO 143 HA -0.31 0.10 0.20 -0.51 4.44 3.93 2rioA1 PRO 143 HB2 -0.40 0.00 0.03 -0.04 2.28 1.87 2rioA1 PRO 143 HB3 -0.29 0.05 -0.08 -0.04 2.02 1.66 2rioA1 PRO 143 HG2 -1.55 0.12 0.01 -0.04 2.03 0.57 2rioA1 PRO 143 HG3 -1.13 0.10 0.01 -0.04 2.03 0.97 2rioA1 PRO 143 HD2 -1.51 0.11 0.11 -0.04 3.68 2.34 2rioA1 PRO 143 HD3 -2.65 0.19 0.15 -0.04 3.65 1.30 2rioA1 GLN 144 H -0.36 0.16 -0.26 -0.55 8.47 7.47 2rioA1 GLN 144 HA -0.09 -0.02 0.45 -0.75 4.36 3.94 2rioA1 GLN 144 HB2 -0.11 0.07 -0.01 -0.04 2.15 2.06 2rioA1 GLN 144 HB3 -0.06 0.04 0.09 -0.04 2.02 2.06 2rioA1 GLN 144 HG2 -0.04 0.07 0.00 -0.04 2.40 2.39 2rioA1 GLN 144 HG3 -0.06 -0.06 -0.01 -0.04 2.39 2.22 2rioA1 GLN 144 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.94 2rioA1 GLN 144 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 2rioA1 ASN 145 H -0.20 0.42 -0.24 -0.55 8.53 7.96 2rioA1 ASN 145 HA -0.04 0.12 0.67 -0.75 4.76 4.76 2rioA1 ASN 145 HB2 -0.13 0.01 0.13 -0.04 2.88 2.85 2rioA1 ASN 145 HB3 -0.01 0.11 0.10 -0.04 2.79 2.95 2rioA1 ASN 145 HD21 -0.01 -0.11 -0.01 -0.04 7.03 6.86 2rioA1 ASN 145 HD22 0.02 0.66 0.14 -0.04 7.74 8.52 2rioA1 ILE 146 H -0.11 0.34 -0.16 -0.55 8.25 7.77 2rioA1 ILE 146 HA -0.05 0.14 1.01 -0.75 4.18 4.53 2rioA1 ILE 146 HB -0.10 -0.04 0.08 -0.04 1.89 1.79 2rioA1 ILE 146 HG12 -0.10 0.03 -0.04 -0.04 1.49 1.34 2rioA1 ILE 146 HG13 -0.16 -0.01 -0.33 -0.04 1.21 0.67 2rioA1 ILE 146 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.67 2rioA1 ILE 146 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.53 2rioA1 LEU 147 H -0.00 0.66 0.25 -0.55 8.37 8.73 2rioA1 LEU 147 HA 0.01 0.12 0.68 -0.75 4.35 4.41 2rioA1 LEU 147 HB2 0.02 0.05 -0.01 -0.04 1.64 1.65 2rioA1 LEU 147 HB3 0.03 -0.04 0.02 -0.04 1.64 1.60 2rioA1 LEU 147 HG 0.02 0.02 -0.18 -0.04 1.64 1.46 2rioA1 LEU 147 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.79 2rioA1 LEU 147 HD23 0.00 0.00 -0.28 -0.04 0.89 0.57 2rioA1 VAL 148 H 0.03 0.51 0.32 -0.55 8.24 8.55 2rioA1 VAL 148 HA 0.02 0.40 0.98 -0.75 4.13 4.78 2rioA1 VAL 148 HB 0.03 -0.07 -0.05 -0.04 2.12 1.99 2rioA1 VAL 148 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 2rioA1 VAL 148 HG23 0.03 0.01 -0.38 -0.04 0.95 0.57 2rioA1 SER 149 H 0.06 0.88 0.32 -0.55 8.46 9.17 2rioA1 SER 149 HA 0.11 -0.01 0.82 -0.75 4.49 4.65 2rioA1 SER 149 HB2 0.24 0.06 0.05 -0.04 3.95 4.25 2rioA1 SER 149 HB3 0.33 0.10 0.11 -0.04 3.93 4.43 2rioA1 THR 150 H 0.08 0.13 0.12 -0.55 8.28 8.06 2rioA1 THR 150 HA 0.09 0.35 0.89 -0.75 4.39 4.97 2rioA1 THR 150 HB 0.05 0.10 0.16 -0.04 4.32 4.58 2rioA1 THR 150 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 2rioA1 SER 151 H 0.13 0.00 -0.12 -0.55 8.46 7.92 2rioA1 SER 151 HA -0.02 0.08 0.32 -0.75 4.49 4.12 2rioA1 SER 151 HB2 -0.07 0.08 0.11 -0.04 3.95 4.03 2rioA1 SER 151 HB3 -0.08 0.05 0.12 -0.04 3.93 3.98 2rioA1 SER 152 H -0.06 0.16 0.20 -0.55 8.46 8.21 2rioA1 SER 152 HA -0.00 0.11 0.56 -0.75 4.49 4.41 2rioA1 SER 152 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 2rioA1 SER 152 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 2rioA1 ARG 153 H -0.23 0.10 -0.14 -0.55 8.46 7.64 2rioA1 ARG 153 HA -0.09 0.09 0.60 -0.75 4.34 4.19 2rioA1 ARG 153 HB2 -0.76 0.02 -0.14 -0.04 1.90 0.99 2rioA1 ARG 153 HB3 -0.22 0.07 0.06 -0.04 1.80 1.67 2rioA1 ARG 153 HG2 -0.13 0.03 0.04 -0.04 1.67 1.57 2rioA1 ARG 153 HG3 -0.22 -0.11 0.05 -0.04 1.67 1.35 2rioA1 ARG 153 HD2 -0.13 -0.01 0.02 -0.04 3.22 3.06 2rioA1 ARG 153 HD3 -0.33 0.01 -0.01 -0.04 3.22 2.85 2rioA1 PHE 154 H -0.09 0.16 -0.52 -0.55 8.34 7.33 2rioA1 PHE 154 HA -0.00 0.26 0.96 -0.75 4.62 5.08 2rioA1 PHE 154 HB2 0.01 0.16 -0.07 -0.04 3.15 3.21 2rioA1 PHE 154 HB3 0.01 0.03 -0.06 -0.04 3.06 3.00 2rioA1 PHE 154 HD2 0.01 0.05 -0.09 -0.04 7.28 7.20 2rioA1 PHE 154 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 2rioA1 PHE 154 HZ 0.04 -0.03 -0.06 -0.04 7.32 7.23 2rioA1 THR 155 H 0.08 -0.08 0.04 -0.55 8.28 7.77 2rioA1 THR 155 HA 0.08 0.30 0.62 -0.75 4.39 4.64 2rioA1 THR 155 HB 0.06 0.21 0.08 -0.04 4.32 4.63 2rioA1 THR 155 HG23 0.12 0.03 -0.47 -0.04 1.22 0.85 2rioA1 ALA 156 H 0.03 0.17 0.10 -0.55 8.40 8.15 2rioA1 ALA 156 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2rioA1 ALA 156 HB3 0.01 -0.01 0.13 -0.04 1.41 1.49 2rioA1 ASP 157 H 0.03 0.12 -0.29 -0.55 8.40 7.71 2rioA1 ASP 157 HA 0.01 -0.01 0.59 -0.75 4.63 4.47 2rioA1 ASP 157 HB2 0.02 -0.00 0.03 -0.04 2.71 2.71 2rioA1 ASP 157 HB3 0.03 0.11 0.06 -0.04 2.70 2.85 2rioA1 GLN 158 H 0.01 0.16 0.19 -0.55 8.47 8.29 2rioA1 GLN 158 HA 0.01 0.43 0.65 -0.75 4.36 4.70 2rioA1 GLN 158 HB2 0.01 -0.00 0.05 -0.04 2.15 2.17 2rioA1 GLN 158 HB3 0.01 -0.11 0.01 -0.04 2.02 1.90 2rioA1 GLN 158 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 2rioA1 GLN 158 HG3 0.02 0.21 -0.13 -0.04 2.39 2.45 2rioA1 GLN 158 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2rioA1 GLN 158 HE22 0.01 -0.06 0.00 -0.04 7.69 7.60 2rioA1 GLN 159 H 0.01 0.16 -0.18 -0.55 8.47 7.91 2rioA1 GLN 159 HA 0.00 0.06 0.27 -0.75 4.36 3.93 2rioA1 GLN 159 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 2rioA1 GLN 159 HB3 0.00 -0.04 0.08 -0.04 2.02 2.03 2rioA1 GLN 159 HG2 0.00 -0.03 -0.05 -0.04 2.40 2.29 2rioA1 GLN 159 HG3 -0.00 0.10 -0.28 -0.04 2.39 2.17 2rioA1 GLN 159 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 2rioA1 GLN 159 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2rioA1 THR 160 H 0.00 0.01 -0.81 -0.55 8.28 6.93 2rioA1 THR 160 HA -0.00 0.13 0.54 -0.75 4.39 4.30 2rioA1 THR 160 HB -0.01 -0.06 -0.12 -0.04 4.32 4.09 2rioA1 THR 160 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 2rioA1 GLY 161 H 0.01 0.35 -0.25 -0.55 8.43 7.99 2rioA1 GLY 161 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 2rioA1 GLY 161 HA3 0.01 0.17 0.55 -0.51 4.01 4.23 2rioA1 ALA 162 H 0.01 0.09 0.13 -0.55 8.40 8.08 2rioA1 ALA 162 HA 0.02 0.13 0.62 -0.75 4.34 4.36 2rioA1 ALA 162 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 2rioA1 GLU 163 H 0.02 0.36 0.19 -0.55 8.60 8.63 2rioA1 GLU 163 HA 0.02 0.08 0.94 -0.75 4.29 4.57 2rioA1 GLU 163 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 2rioA1 GLU 163 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2rioA1 GLU 163 HG2 0.01 0.17 -0.30 -0.04 2.34 2.18 2rioA1 GLU 163 HG3 0.00 0.02 -0.08 -0.04 2.34 2.24 2rioA1 ASN 164 H 0.04 0.12 0.09 -0.55 8.53 8.23 2rioA1 ASN 164 HA 0.05 0.12 0.64 -0.75 4.76 4.82 2rioA1 ASN 164 HB2 0.08 -0.06 0.07 -0.04 2.88 2.92 2rioA1 ASN 164 HB3 0.08 0.01 -0.13 -0.04 2.79 2.71 2rioA1 ASN 164 HD21 0.06 0.04 -0.00 -0.04 7.03 7.08 2rioA1 ASN 164 HD22 0.11 0.01 -0.00 -0.04 7.74 7.82 2rioA1 LEU 165 H 0.05 0.16 -0.01 -0.55 8.37 8.03 2rioA1 LEU 165 HA 0.08 0.27 0.87 -0.75 4.35 4.81 2rioA1 LEU 165 HB2 0.08 -0.06 -0.03 -0.04 1.64 1.59 2rioA1 LEU 165 HB3 0.07 0.00 -0.14 -0.04 1.64 1.53 2rioA1 LEU 165 HG 0.11 -0.08 -0.41 -0.04 1.64 1.22 2rioA1 LEU 165 HD13 0.18 0.00 -0.17 -0.04 0.93 0.90 2rioA1 LEU 165 HD23 0.06 0.03 -0.14 -0.04 0.89 0.81 2rioA1 ARG 166 H 0.08 0.70 0.25 -0.55 8.46 8.93 2rioA1 ARG 166 HA -0.04 0.22 0.94 -0.75 4.34 4.70 2rioA1 ARG 166 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.86 2rioA1 ARG 166 HB3 -0.36 0.03 -0.23 -0.04 1.80 1.20 2rioA1 ARG 166 HG2 -0.04 0.04 -0.09 -0.04 1.67 1.54 2rioA1 ARG 166 HG3 -0.60 -0.03 -0.02 -0.04 1.67 0.97 2rioA1 ARG 166 HD2 -0.18 0.00 0.04 -0.04 3.22 3.04 2rioA1 ARG 166 HD3 -0.12 -0.01 0.01 -0.04 3.22 3.06 2rioA1 ILE 167 H -0.05 0.18 0.03 -0.55 8.25 7.86 2rioA1 ILE 167 HA -0.02 0.33 0.83 -0.75 4.18 4.56 2rioA1 ILE 167 HB -0.03 -0.02 0.03 -0.04 1.89 1.83 2rioA1 ILE 167 HG12 0.00 -0.08 -0.13 -0.04 1.49 1.24 2rioA1 ILE 167 HG13 -0.00 0.06 0.02 -0.04 1.21 1.25 2rioA1 ILE 167 HG23 -0.02 -0.02 -0.36 -0.04 0.93 0.50 2rioA1 ILE 167 HD13 0.01 0.04 -0.11 -0.04 0.88 0.79 2rioA1 LEU 168 H -0.02 0.50 0.08 -0.55 8.37 8.38 2rioA1 LEU 168 HA -0.04 0.23 0.49 -0.75 4.35 4.28 2rioA1 LEU 168 HB2 -0.00 -0.13 -0.12 -0.04 1.64 1.34 2rioA1 LEU 168 HB3 -0.01 0.01 -0.31 -0.04 1.64 1.28 2rioA1 LEU 168 HG -0.16 -0.06 -0.62 -0.04 1.64 0.75 2rioA1 LEU 168 HD13 -0.02 -0.05 -0.20 -0.04 0.93 0.63 2rioA1 LEU 168 HD23 -0.30 0.08 -0.20 -0.04 0.89 0.43 2rioA1 ILE 169 H 0.02 0.60 0.08 -0.55 8.25 8.40 2rioA1 ILE 169 HA -0.01 0.02 0.76 -0.75 4.18 4.20 2rioA1 ILE 169 HB 0.10 0.03 0.20 -0.04 1.89 2.18 2rioA1 ILE 169 HG12 -0.10 -0.06 0.04 -0.04 1.49 1.33 2rioA1 ILE 169 HG13 -0.03 -0.00 0.06 -0.04 1.21 1.20 2rioA1 ILE 169 HG23 -0.15 -0.01 -0.06 -0.04 0.93 0.67 2rioA1 ILE 169 HD13 -0.06 0.05 0.04 -0.04 0.88 0.87 2rioA1 SER 170 H 0.06 0.60 0.39 -0.55 8.46 8.96 2rioA1 SER 170 HA 0.34 0.20 0.75 -0.75 4.49 5.03 2rioA1 SER 170 HB2 0.12 -0.30 0.18 -0.04 3.95 3.91 2rioA1 SER 170 HB3 0.09 0.03 -0.04 -0.04 3.93 3.97 2rioA1 ASP 171 H 0.20 0.10 0.08 -0.55 8.40 8.23 2rioA1 ASP 171 HA 0.11 -0.04 0.34 -0.75 4.63 4.29 2rioA1 ASP 171 HB2 0.05 0.01 -0.09 -0.04 2.71 2.64 2rioA1 ASP 171 HB3 0.09 0.19 0.18 -0.04 2.70 3.13 2rioA1 PHE 172 H 0.35 0.10 -0.02 -0.55 8.34 8.21 2rioA1 PHE 172 HA -0.24 0.20 0.45 -0.75 4.62 4.27 2rioA1 PHE 172 HB2 -0.05 -0.04 -0.02 -0.04 3.15 3.00 2rioA1 PHE 172 HB3 -0.08 0.08 0.06 -0.04 3.06 3.08 2rioA1 PHE 172 HD2 0.01 -0.12 -0.37 -0.04 7.28 6.76 2rioA1 PHE 172 HE2 0.07 0.08 -0.28 -0.04 7.38 7.21 2rioA1 PHE 172 HZ 0.08 0.03 -0.11 -0.04 7.32 7.28 2rioA1 GLY 173 H -0.04 0.09 -0.62 -0.55 8.43 7.30 2rioA1 GLY 173 HA2 -0.04 -0.00 0.18 -0.51 4.01 3.64 2rioA1 GLY 173 HA3 -0.07 0.01 0.19 -0.51 4.01 3.62 2rioA1 LEU 174 H -0.20 0.11 -0.40 -0.55 8.37 7.34 2rioA1 LEU 174 HA -0.07 0.14 0.76 -0.75 4.35 4.43 2rioA1 LEU 174 HB2 -0.15 0.03 -0.15 -0.04 1.64 1.33 2rioA1 LEU 174 HB3 -0.08 0.02 0.03 -0.04 1.64 1.56 2rioA1 LEU 174 HG -0.07 -0.15 -0.25 -0.04 1.64 1.13 2rioA1 LEU 174 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.82 2rioA1 LEU 174 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.81 2rioA1 CYS 175 H -0.19 0.25 -0.17 -0.55 8.50 7.84 2rioA1 CYS 175 HA -0.21 0.29 0.29 -0.75 4.58 4.20 2rioA1 CYS 175 HB2 -0.19 -0.04 -0.12 -0.04 2.97 2.58 2rioA1 CYS 175 HB3 -0.53 -0.12 0.04 -0.04 2.97 2.32 2rioA1 LYS 176 H -0.06 0.62 0.32 -0.55 8.42 8.74 2rioA1 LYS 176 HA -0.03 0.11 0.89 -0.75 4.32 4.54 2rioA1 LYS 176 HB2 -0.04 0.13 -0.11 -0.04 1.87 1.81 2rioA1 LYS 176 HB3 -0.04 -0.08 0.00 -0.04 1.79 1.63 2rioA1 LYS 176 HG2 -0.03 0.10 -0.03 -0.04 1.46 1.46 2rioA1 LYS 176 HG3 -0.02 -0.01 0.09 -0.04 1.46 1.48 2rioA1 LYS 176 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 2rioA1 LYS 176 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 2rioA1 LYS 176 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 2rioA1 LYS 176 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2rioA1 LYS 177 H -0.02 0.12 0.12 -0.55 8.42 8.09 2rioA1 LYS 177 HA -0.02 0.26 0.71 -0.75 4.32 4.53 2rioA1 LYS 177 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.83 2rioA1 LYS 177 HB3 -0.01 -0.10 0.07 -0.04 1.79 1.71 2rioA1 LYS 177 HG2 -0.01 -0.11 -0.07 -0.04 1.46 1.24 2rioA1 LYS 177 HG3 -0.01 0.24 0.05 -0.04 1.46 1.69 2rioA1 LYS 177 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.57 2rioA1 LYS 177 HD3 -0.00 -0.11 -0.03 -0.04 1.68 1.50 2rioA1 LYS 177 HE2 -0.01 0.07 0.03 -0.04 2.99 3.03 2rioA1 LYS 177 HE3 -0.01 0.21 0.08 -0.04 2.99 3.22 2rioA1 LEU 178 H -0.03 0.57 0.34 -0.55 8.37 8.71 2rioA1 LEU 178 HA -0.03 0.01 0.83 -0.75 4.35 4.41 2rioA1 LEU 178 HB2 -0.04 0.04 0.15 -0.04 1.64 1.76 2rioA1 LEU 178 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 2rioA1 LEU 178 HG -0.06 0.07 0.08 -0.04 1.64 1.69 2rioA1 LEU 178 HD13 -0.07 -0.04 0.06 -0.04 0.93 0.84 2rioA1 LEU 178 HD23 -0.05 -0.02 0.07 -0.04 0.89 0.85 2rioA1 ASP 179 H -0.02 0.06 0.13 -0.55 8.40 8.02 2rioA1 ASP 179 HA -0.01 0.05 0.42 -0.75 4.63 4.34 2rioA1 ASP 179 HB2 -0.01 0.01 0.00 -0.04 2.71 2.67 2rioA1 ASP 179 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 2rioA1 SER 180 H -0.01 0.06 0.05 -0.55 8.46 8.02 2rioA1 SER 180 HA -0.01 0.00 0.18 -0.75 4.49 3.91 2rioA1 SER 180 HB2 -0.01 0.23 0.30 -0.04 3.95 4.42 2rioA1 SER 180 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 2rioA1 THR 195 HA 0.03 -0.03 0.20 -0.75 4.39 3.83 2rioA1 THR 195 HB 0.06 0.03 0.04 -0.04 4.32 4.41 2rioA1 THR 195 HG23 0.14 -0.16 -0.16 -0.04 1.22 1.00 2rioA1 SER 196 H 0.02 0.12 0.07 -0.55 8.46 8.12 2rioA1 SER 196 HA 0.07 0.26 0.83 -0.75 4.49 4.90 2rioA1 SER 196 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.95 2rioA1 SER 196 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 2rioA1 GLY 197 H 0.02 0.13 -0.23 -0.55 8.43 7.81 2rioA1 GLY 197 HA2 -0.18 0.03 0.26 -0.51 4.01 3.62 2rioA1 GLY 197 HA3 -0.27 0.04 0.21 -0.51 4.01 3.48 2rioA1 TRP 198 H 0.24 0.09 -0.60 -0.55 7.97 7.15 2rioA1 TRP 198 HA 0.25 0.22 0.87 -0.75 4.62 5.20 2rioA1 TRP 198 HB2 0.04 0.04 -0.05 -0.04 3.23 3.23 2rioA1 TRP 198 HB3 0.05 0.11 0.19 -0.04 3.23 3.54 2rioA1 TRP 198 HD1 0.01 0.02 -0.18 -0.04 7.22 7.03 2rioA1 TRP 198 HE1 -0.01 -0.02 -0.10 -0.04 10.20 10.02 2rioA1 TRP 198 HE3 -0.04 0.09 0.01 -0.04 7.59 7.61 2rioA1 TRP 198 HZ2 -0.10 -0.01 -0.07 -0.04 7.44 7.22 2rioA1 TRP 198 HZ3 -0.10 0.07 -0.43 -0.04 7.13 6.64 2rioA1 TRP 198 HH2 -0.24 0.07 -0.09 -0.04 7.19 6.89 2rioA1 ARG 199 H 0.10 0.28 -0.15 -0.55 8.46 8.13 2rioA1 ARG 199 HA 0.15 0.13 -0.02 -0.75 4.34 3.85 2rioA1 ARG 199 HB2 -0.05 0.03 0.08 -0.04 1.90 1.92 2rioA1 ARG 199 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.70 2rioA1 ARG 199 HG2 0.11 -0.25 -0.07 -0.04 1.67 1.42 2rioA1 ARG 199 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 2rioA1 ARG 199 HD2 0.05 0.03 -0.06 -0.04 3.22 3.20 2rioA1 ARG 199 HD3 0.09 -0.01 -0.08 -0.04 3.22 3.18 2rioA1 ALA 200 H -0.37 0.06 -0.05 -0.55 8.40 7.50 2rioA1 ALA 200 HA -2.24 0.18 0.32 -0.75 4.34 1.84 2rioA1 ALA 200 HB3 -0.34 0.05 0.18 -0.04 1.41 1.25 2rioA1 PRO 201 HA -0.20 0.01 0.29 -0.51 4.44 4.02 2rioA1 PRO 201 HB2 -0.32 0.05 0.09 -0.04 2.28 2.07 2rioA1 PRO 201 HB3 0.00 0.25 0.07 -0.04 2.02 2.30 2rioA1 PRO 201 HG2 -0.38 0.20 0.18 -0.04 2.03 2.00 2rioA1 PRO 201 HG3 -0.06 0.12 0.12 -0.04 2.03 2.17 2rioA1 PRO 201 HD2 -0.87 0.15 0.17 -0.04 3.68 3.10 2rioA1 PRO 201 HD3 -1.09 0.15 0.11 -0.04 3.65 2.78 2rioA1 GLU 202 H -0.26 0.16 -0.19 -0.55 8.60 7.76 2rioA1 GLU 202 HA -0.12 0.11 0.23 -0.75 4.29 3.76 2rioA1 GLU 202 HB2 -0.10 0.07 0.09 -0.04 2.09 2.11 2rioA1 GLU 202 HB3 -0.15 0.03 0.09 -0.04 1.99 1.92 2rioA1 GLU 202 HG2 -0.12 0.05 -0.25 -0.04 2.34 1.98 2rioA1 GLU 202 HG3 -0.10 -0.07 -0.05 -0.04 2.34 2.09 2rioA1 LEU 203 H -0.18 0.28 -0.44 -0.55 8.37 7.49 2rioA1 LEU 203 HA -0.07 0.17 0.82 -0.75 4.35 4.51 2rioA1 LEU 203 HB2 -0.11 0.09 -0.05 -0.04 1.64 1.52 2rioA1 LEU 203 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.52 2rioA1 LEU 203 HG -0.09 -0.10 -0.14 -0.04 1.64 1.27 2rioA1 LEU 203 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 2rioA1 LEU 203 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 2rioA1 LEU 204 H -0.12 0.36 -0.15 -0.55 8.37 7.91 2rioA1 LEU 204 HA -0.06 0.09 0.57 -0.75 4.35 4.20 2rioA1 LEU 204 HB2 -0.12 0.05 0.10 -0.04 1.64 1.63 2rioA1 LEU 204 HB3 -0.07 -0.04 -0.13 -0.04 1.64 1.37 2rioA1 LEU 204 HG -0.06 -0.07 -0.03 -0.04 1.64 1.43 2rioA1 LEU 204 HD13 -0.06 0.04 -0.07 -0.04 0.93 0.79 2rioA1 LEU 204 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.60 2rioA1 GLU 205 H -0.07 0.61 0.18 -0.55 8.60 8.77 2rioA1 GLU 205 HA -0.02 -0.10 0.40 -0.75 4.29 3.81 2rioA1 GLU 205 HB2 -0.06 0.14 0.06 -0.04 2.09 2.19 2rioA1 GLU 205 HB3 -0.05 0.05 -0.04 -0.04 1.99 1.90 2rioA1 GLU 205 HG2 -0.02 0.23 -0.17 -0.04 2.34 2.34 2rioA1 GLU 205 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 2rioA1 GLU 206 H -0.01 0.02 0.15 -0.55 8.60 8.20 2rioA1 GLU 206 HA -0.02 0.05 0.60 -0.75 4.29 4.17 2rioA1 GLU 206 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.15 2rioA1 GLU 206 HB3 -0.01 -0.04 0.17 -0.04 1.99 2.06 2rioA1 GLU 206 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.25 2rioA1 GLU 206 HG3 -0.01 0.17 -0.14 -0.04 2.34 2.32 2rioA1 SER 207 H -0.02 0.07 0.12 -0.55 8.46 8.09 2rioA1 SER 207 HA -0.02 0.11 0.49 -0.75 4.49 4.31 2rioA1 SER 207 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 2rioA1 SER 207 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 2rioA1 ASN 208 H -0.01 0.26 0.07 -0.55 8.53 8.31 2rioA1 ASN 208 HA -0.01 0.13 0.93 -0.75 4.76 5.06 2rioA1 ASN 208 HB2 -0.01 0.17 -0.09 -0.04 2.88 2.91 2rioA1 ASN 208 HB3 -0.01 0.06 0.13 -0.04 2.79 2.93 2rioA1 ASN 208 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 2rioA1 ASN 208 HD22 -0.00 0.09 -0.03 -0.04 7.74 7.76 2rioA1 ASN 209 H -0.01 0.19 0.09 -0.55 8.53 8.26 2rioA1 ASN 209 HA -0.01 0.12 0.39 -0.75 4.76 4.51 2rioA1 ASN 209 HB2 -0.00 -0.01 0.10 -0.04 2.88 2.92 2rioA1 ASN 209 HB3 -0.00 0.02 0.03 -0.04 2.79 2.80 2rioA1 ASN 209 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 2rioA1 ASN 209 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 2rioA1 LEU 210 H -0.00 0.03 -0.28 -0.55 8.37 7.58 2rioA1 LEU 210 HA -0.00 0.18 0.74 -0.75 4.35 4.51 2rioA1 LEU 210 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 2rioA1 LEU 210 HB3 -0.00 0.02 0.14 -0.04 1.64 1.76 2rioA1 LEU 210 HG -0.00 -0.11 -0.17 -0.04 1.64 1.32 2rioA1 LEU 210 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2rioA1 LEU 210 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2rioA1 GLN 211 H -0.01 0.46 -0.32 -0.55 8.47 8.06 2rioA1 GLN 211 HA -0.01 0.05 0.73 -0.75 4.36 4.38 2rioA1 GLN 211 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 2rioA1 GLN 211 HB3 -0.01 0.16 0.01 -0.04 2.02 2.14 2rioA1 GLN 211 HG2 -0.00 0.07 -0.03 -0.04 2.40 2.39 2rioA1 GLN 211 HG3 -0.00 -0.18 -0.55 -0.04 2.39 1.62 2rioA1 GLN 211 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 2rioA1 GLN 211 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 2rioA1 THR 212 H -0.01 0.07 0.09 -0.55 8.28 7.88 2rioA1 THR 212 HA -0.01 0.09 0.64 -0.75 4.39 4.35 2rioA1 THR 212 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 2rioA1 THR 212 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 2rioA1 LYS 213 H -0.02 0.02 0.08 -0.55 8.42 7.95 2rioA1 LYS 213 HA -0.02 0.13 -0.10 -0.75 4.32 3.57 2rioA1 LYS 213 HB2 -0.02 -0.09 0.04 -0.04 1.87 1.75 2rioA1 LYS 213 HB3 -0.02 -0.03 -0.41 -0.04 1.79 1.29 2rioA1 LYS 213 HG2 -0.02 0.00 -0.07 -0.04 1.46 1.33 2rioA1 LYS 213 HG3 -0.03 0.09 -0.01 -0.04 1.46 1.47 2rioA1 LYS 213 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 2rioA1 LYS 213 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.60 2rioA1 LYS 213 HE2 -0.02 0.01 -0.16 -0.04 2.99 2.78 2rioA1 LYS 213 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 2rioA1 ARG 214 H -0.03 0.01 0.09 -0.55 8.46 7.98 2rioA1 ARG 214 HA -0.02 0.01 0.30 -0.75 4.34 3.87 2rioA1 ARG 214 HB2 -0.03 -0.43 0.02 -0.04 1.90 1.42 2rioA1 ARG 214 HB3 -0.02 0.04 0.13 -0.04 1.80 1.91 2rioA1 ARG 214 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 2rioA1 ARG 214 HG3 -0.03 0.10 0.12 -0.04 1.67 1.83 2rioA1 ARG 214 HD2 -0.03 -0.07 -0.04 -0.04 3.22 3.03 2rioA1 ARG 214 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.19 2rioA1 ARG 215 H -0.03 0.19 -0.01 -0.55 8.46 8.06 2rioA1 ARG 215 HA -0.02 0.09 0.35 -0.75 4.34 4.01 2rioA1 ARG 215 HB2 -0.02 -0.15 0.20 -0.04 1.90 1.88 2rioA1 ARG 215 HB3 -0.02 0.09 0.01 -0.04 1.80 1.83 2rioA1 ARG 215 HG2 -0.02 0.06 0.04 -0.04 1.67 1.71 2rioA1 ARG 215 HG3 -0.02 0.04 0.11 -0.04 1.67 1.76 2rioA1 ARG 215 HD2 -0.02 -0.08 0.06 -0.04 3.22 3.14 2rioA1 ARG 215 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 2rioA1 LEU 216 H -0.03 -0.00 -0.17 -0.55 8.37 7.61 2rioA1 LEU 216 HA -0.04 -0.04 0.30 -0.75 4.35 3.81 2rioA1 LEU 216 HB2 -0.04 0.15 -0.19 -0.04 1.64 1.52 2rioA1 LEU 216 HB3 -0.05 -0.03 -0.09 -0.04 1.64 1.44 2rioA1 LEU 216 HG -0.04 -0.19 -0.42 -0.04 1.64 0.95 2rioA1 LEU 216 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.77 2rioA1 LEU 216 HD23 -0.06 0.02 -0.14 -0.04 0.89 0.68 2rioA1 THR 217 H -0.05 0.08 0.10 -0.55 8.28 7.87 2rioA1 THR 217 HA -0.06 0.35 0.86 -0.75 4.39 4.78 2rioA1 THR 217 HB -0.05 0.00 0.14 -0.04 4.32 4.37 2rioA1 THR 217 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.02 2rioA1 ARG 218 H -0.12 0.24 0.16 -0.55 8.46 8.18 2rioA1 ARG 218 HA -0.25 0.10 0.60 -0.75 4.34 4.03 2rioA1 ARG 218 HB2 -0.19 0.01 0.12 -0.04 1.90 1.80 2rioA1 ARG 218 HB3 -0.52 -0.02 0.07 -0.04 1.80 1.28 2rioA1 ARG 218 HG2 -1.28 0.05 0.07 -0.04 1.67 0.47 2rioA1 ARG 218 HG3 -0.37 0.01 0.04 -0.04 1.67 1.31 2rioA1 ARG 218 HD2 -0.16 -0.04 0.09 -0.04 3.22 3.08 2rioA1 ARG 218 HD3 -0.18 -0.06 0.07 -0.04 3.22 3.01 2rioA1 SER 219 H -0.04 0.03 -0.41 -0.55 8.46 7.49 2rioA1 SER 219 HA 0.05 0.12 0.30 -0.75 4.49 4.21 2rioA1 SER 219 HB2 0.03 0.21 0.12 -0.04 3.95 4.26 2rioA1 SER 219 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 2rioA1 ILE 220 H -0.01 0.26 -0.30 -0.55 8.25 7.64 2rioA1 ILE 220 HA 0.02 0.12 0.69 -0.75 4.18 4.25 2rioA1 ILE 220 HB -0.02 0.21 0.14 -0.04 1.89 2.18 2rioA1 ILE 220 HG12 -0.06 0.10 -0.00 -0.04 1.49 1.49 2rioA1 ILE 220 HG13 -0.07 -0.05 0.05 -0.04 1.21 1.10 2rioA1 ILE 220 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2rioA1 ILE 220 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 2rioA1 ASP 221 H 0.09 0.36 -0.02 -0.55 8.40 8.28 2rioA1 ASP 221 HA 0.08 0.09 0.77 -0.75 4.63 4.81 2rioA1 ASP 221 HB2 0.04 -0.01 0.18 -0.04 2.71 2.88 2rioA1 ASP 221 HB3 0.09 -0.14 0.06 -0.04 2.70 2.67 2rioA1 ILE 222 H 0.10 0.22 -0.28 -0.55 8.25 7.74 2rioA1 ILE 222 HA -0.06 -0.02 0.31 -0.75 4.18 3.67 2rioA1 ILE 222 HB 0.06 0.14 0.13 -0.04 1.89 2.19 2rioA1 ILE 222 HG12 0.16 0.01 -0.01 -0.04 1.49 1.60 2rioA1 ILE 222 HG13 0.08 0.20 -0.01 -0.04 1.21 1.44 2rioA1 ILE 222 HG23 -0.01 0.09 -0.07 -0.04 0.93 0.90 2rioA1 ILE 222 HD13 0.03 -0.06 -0.14 -0.04 0.88 0.68 2rioA1 PHE 223 H 0.18 0.31 -0.13 -0.55 8.34 8.14 2rioA1 PHE 223 HA -0.04 0.33 0.56 -0.75 4.62 4.72 2rioA1 PHE 223 HB2 -0.02 0.09 0.18 -0.04 3.15 3.35 2rioA1 PHE 223 HB3 -0.02 0.14 0.19 -0.04 3.06 3.34 2rioA1 PHE 223 HD2 0.00 0.18 -0.34 -0.04 7.28 7.08 2rioA1 PHE 223 HE2 -0.02 0.08 -0.23 -0.04 7.38 7.17 2rioA1 PHE 223 HZ -0.76 -0.03 -0.10 -0.04 7.32 6.39 2rioA1 SER 224 H 0.23 0.37 -0.10 -0.55 8.46 8.42 2rioA1 SER 224 HA 0.18 0.05 0.46 -0.75 4.49 4.42 2rioA1 SER 224 HB2 0.20 0.10 0.14 -0.04 3.95 4.34 2rioA1 SER 224 HB3 0.30 0.33 0.23 -0.04 3.93 4.75 2rioA1 MET 225 H -0.06 0.57 -0.16 -0.55 8.47 8.26 2rioA1 MET 225 HA -0.13 -0.06 0.38 -0.75 4.52 3.96 2rioA1 MET 225 HB2 -0.17 0.03 0.09 -0.04 2.15 2.06 2rioA1 MET 225 HB3 -0.28 0.13 0.09 -0.04 2.03 1.93 2rioA1 MET 225 HG2 -1.15 0.01 -0.20 -0.04 2.63 1.24 2rioA1 MET 225 HG3 -0.18 -0.08 -0.04 -0.04 2.56 2.22 2rioA1 MET 225 HE3 -0.12 0.01 -0.12 -0.04 2.10 1.83 2rioA1 GLY 226 H -0.28 0.51 -0.39 -0.55 8.43 7.72 2rioA1 GLY 226 HA2 -0.43 -0.03 0.49 -0.51 4.01 3.53 2rioA1 GLY 226 HA3 -0.30 0.14 0.27 -0.51 4.01 3.61 2rioA1 CYS 227 H -0.24 0.52 -0.17 -0.55 8.50 8.06 2rioA1 CYS 227 HA -0.15 -0.00 0.61 -0.75 4.58 4.28 2rioA1 CYS 227 HB2 0.19 0.24 0.18 -0.04 2.97 3.53 2rioA1 CYS 227 HB3 -0.26 -0.10 0.04 -0.04 2.97 2.61 2rioA1 VAL 228 H 0.09 0.49 -0.18 -0.55 8.24 8.09 2rioA1 VAL 228 HA 0.28 0.00 0.44 -0.75 4.13 4.09 2rioA1 VAL 228 HB 0.07 0.13 0.07 -0.04 2.12 2.34 2rioA1 VAL 228 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 2rioA1 VAL 228 HG23 -0.21 0.04 -0.12 -0.04 0.95 0.62 2rioA1 PHE 229 H 0.27 0.56 -0.18 -0.55 8.34 8.44 2rioA1 PHE 229 HA 0.06 -0.01 0.42 -0.75 4.62 4.34 2rioA1 PHE 229 HB2 0.02 0.14 0.15 -0.04 3.15 3.42 2rioA1 PHE 229 HB3 0.02 -0.05 -0.08 -0.04 3.06 2.91 2rioA1 PHE 229 HD2 0.02 -0.06 -0.04 -0.04 7.28 7.15 2rioA1 PHE 229 HE2 0.09 -0.03 -0.05 -0.04 7.38 7.35 2rioA1 PHE 229 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 2rioA1 TYR 230 H 0.28 0.46 -0.23 -0.55 8.29 8.25 2rioA1 TYR 230 HA 0.05 -0.02 0.41 -0.75 4.56 4.24 2rioA1 TYR 230 HB2 -0.04 0.08 0.08 -0.04 3.06 3.14 2rioA1 TYR 230 HB3 0.02 0.10 0.04 -0.04 2.98 3.09 2rioA1 TYR 230 HD2 0.01 0.02 -0.34 -0.04 7.15 6.81 2rioA1 TYR 230 HE2 0.00 0.05 -0.26 -0.04 6.85 6.61 2rioA1 TYR 231 H 0.40 0.56 -0.09 -0.55 8.29 8.62 2rioA1 TYR 231 HA 0.10 0.25 0.49 -0.75 4.56 4.65 2rioA1 TYR 231 HB2 0.45 0.09 0.15 -0.04 3.06 3.71 2rioA1 TYR 231 HB3 0.19 0.13 0.16 -0.04 2.98 3.43 2rioA1 TYR 231 HD2 0.23 0.09 -0.24 -0.04 7.15 7.20 2rioA1 TYR 231 HE2 0.13 0.02 -0.14 -0.04 6.85 6.83 2rioA1 ILE 232 H 0.21 0.54 -0.33 -0.55 8.25 8.12 2rioA1 ILE 232 HA -0.00 0.04 0.40 -0.75 4.18 3.87 2rioA1 ILE 232 HB 0.06 0.14 0.15 -0.04 1.89 2.20 2rioA1 ILE 232 HG12 0.13 -0.03 -0.05 -0.04 1.49 1.50 2rioA1 ILE 232 HG13 0.25 0.02 -0.02 -0.04 1.21 1.42 2rioA1 ILE 232 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 2rioA1 ILE 232 HD13 0.09 -0.03 -0.13 -0.04 0.88 0.77 2rioA1 LEU 233 H -0.05 0.54 0.02 -0.55 8.37 8.34 2rioA1 LEU 233 HA -0.10 0.03 0.44 -0.75 4.35 3.97 2rioA1 LEU 233 HB2 -0.11 0.06 0.02 -0.04 1.64 1.56 2rioA1 LEU 233 HB3 -0.10 -0.08 0.01 -0.04 1.64 1.42 2rioA1 LEU 233 HG -0.05 0.26 0.06 -0.04 1.64 1.86 2rioA1 LEU 233 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 2rioA1 LEU 233 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.60 2rioA1 SER 234 H -0.32 0.60 -0.30 -0.55 8.46 7.90 2rioA1 SER 234 HA -0.24 0.00 1.00 -0.75 4.49 4.49 2rioA1 SER 234 HB2 -0.34 0.04 0.17 -0.04 3.95 3.78 2rioA1 SER 234 HB3 -1.12 -0.09 -0.06 -0.04 3.93 2.62 2rioA1 LYS 235 H -0.18 0.31 -0.36 -0.55 8.42 7.64 2rioA1 LYS 235 HA -0.17 0.10 0.32 -0.75 4.32 3.83 2rioA1 LYS 235 HB2 -0.09 0.07 -0.05 -0.04 1.87 1.75 2rioA1 LYS 235 HB3 -0.09 0.08 0.20 -0.04 1.79 1.94 2rioA1 LYS 235 HG2 -0.04 0.09 -0.01 -0.04 1.46 1.45 2rioA1 LYS 235 HG3 -0.07 -0.08 -0.19 -0.04 1.46 1.08 2rioA1 LYS 235 HD2 -0.05 -0.16 -0.35 -0.04 1.69 1.08 2rioA1 LYS 235 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.51 2rioA1 LYS 235 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2rioA1 LYS 235 HE3 0.02 0.03 -0.13 -0.04 2.99 2.87 2rioA1 GLY 236 H -0.41 0.56 0.01 -0.55 8.43 8.04 2rioA1 GLY 236 HA2 -1.10 -0.07 0.25 -0.51 4.01 2.58 2rioA1 GLY 236 HA3 -0.25 0.21 0.87 -0.51 4.01 4.32 2rioA1 LYS 237 H -0.12 0.11 -0.12 -0.55 8.42 7.73 2rioA1 LYS 237 HA 0.16 0.15 0.84 -0.75 4.32 4.72 2rioA1 LYS 237 HB2 0.18 0.00 -0.16 -0.04 1.87 1.84 2rioA1 LYS 237 HB3 0.19 -0.08 0.06 -0.04 1.79 1.91 2rioA1 LYS 237 HG2 -0.06 0.19 -0.12 -0.04 1.46 1.43 2rioA1 LYS 237 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 2rioA1 LYS 237 HD2 0.07 -0.09 -0.04 -0.04 1.69 1.58 2rioA1 LYS 237 HD3 0.03 0.06 -0.24 -0.04 1.68 1.49 2rioA1 LYS 237 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2rioA1 LYS 237 HE3 0.04 -0.09 -0.03 -0.04 2.99 2.87 2rioA1 HIS 238 H 0.28 0.22 0.12 -0.55 8.41 8.49 2rioA1 HIS 238 HA 0.22 0.22 0.76 -0.75 4.63 5.07 2rioA1 HIS 238 HB2 -0.02 0.02 -0.20 -0.04 3.26 3.03 2rioA1 HIS 238 HB3 -0.02 0.06 0.10 -0.04 3.20 3.29 2rioA1 HIS 238 HD2 -2.26 -0.06 -0.07 -0.04 6.97 4.54 2rioA1 HIS 238 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2rioA1 PRO 239 HA -0.40 0.26 0.60 -0.51 4.44 4.39 2rioA1 PRO 239 HB2 -0.83 0.05 -0.06 -0.04 2.28 1.40 2rioA1 PRO 239 HB3 -0.70 0.03 0.01 -0.04 2.02 1.32 2rioA1 PRO 239 HG2 -0.34 0.07 0.01 -0.04 2.03 1.72 2rioA1 PRO 239 HG3 -0.37 0.04 0.04 -0.04 2.03 1.69 2rioA1 PRO 239 HD2 -0.60 0.08 0.25 -0.04 3.68 3.37 2rioA1 PRO 239 HD3 0.14 0.18 0.16 -0.04 3.65 4.09 2rioA1 PHE 240 H 0.75 0.03 -0.30 -0.55 8.34 8.28 2rioA1 PHE 240 HA 0.11 0.35 1.26 -0.75 4.62 5.59 2rioA1 PHE 240 HB2 0.13 -0.02 0.01 -0.04 3.15 3.23 2rioA1 PHE 240 HB3 0.07 -0.01 0.12 -0.04 3.06 3.19 2rioA1 PHE 240 HD2 0.09 0.05 -0.29 -0.04 7.28 7.10 2rioA1 PHE 240 HE2 -0.04 -0.01 -0.19 -0.04 7.38 7.10 2rioA1 PHE 240 HZ 0.21 0.20 -0.11 -0.04 7.32 7.59 2rioA1 GLY 241 H 0.05 -0.11 -0.15 -0.55 8.43 7.67 2rioA1 GLY 241 HA2 0.12 0.32 0.15 -0.51 4.01 4.10 2rioA1 GLY 241 HA3 0.07 0.04 0.21 -0.51 4.01 3.82 2rioA1 ASP 242 H 0.04 0.09 0.15 -0.55 8.40 8.13 2rioA1 ASP 242 HA -0.03 0.22 0.02 -0.75 4.63 4.09 2rioA1 ASP 242 HB2 0.03 -0.02 0.19 -0.04 2.71 2.86 2rioA1 ASP 242 HB3 0.06 0.11 0.12 -0.04 2.70 2.94 2rioA1 LYS 243 H -0.13 0.21 0.16 -0.55 8.42 8.10 2rioA1 LYS 243 HA -0.20 0.11 0.26 -0.75 4.32 3.73 2rioA1 LYS 243 HB2 -0.20 0.02 0.13 -0.04 1.87 1.78 2rioA1 LYS 243 HB3 -0.16 0.05 0.14 -0.04 1.79 1.78 2rioA1 LYS 243 HG2 -0.54 -0.06 0.04 -0.04 1.46 0.86 2rioA1 LYS 243 HG3 -0.87 0.03 -0.26 -0.04 1.46 0.32 2rioA1 LYS 243 HD2 -0.22 0.01 -0.00 -0.04 1.69 1.44 2rioA1 LYS 243 HD3 -0.17 0.03 0.02 -0.04 1.68 1.52 2rioA1 LYS 243 HE2 -0.28 -0.00 -0.01 -0.04 2.99 2.66 2rioA1 LYS 243 HE3 -0.52 -0.00 -0.04 -0.04 2.99 2.39 2rioA1 TYR 244 H -0.06 -0.02 -0.54 -0.55 8.29 7.12 2rioA1 TYR 244 HA -0.02 0.18 0.63 -0.75 4.56 4.60 2rioA1 TYR 244 HB2 -0.00 -0.03 -0.01 -0.04 3.06 2.97 2rioA1 TYR 244 HB3 -0.00 0.05 0.00 -0.04 2.98 2.99 2rioA1 TYR 244 HD2 0.00 0.00 0.01 -0.04 7.15 7.12 2rioA1 TYR 244 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 2rioA1 SER 245 H 0.05 0.25 -0.06 -0.55 8.46 8.14 2rioA1 SER 245 HA 0.05 0.18 0.77 -0.75 4.49 4.74 2rioA1 SER 245 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 2rioA1 SER 245 HB3 0.05 0.08 0.09 -0.04 3.93 4.12 2rioA1 ARG 246 H -0.06 0.21 -0.25 -0.55 8.46 7.81 2rioA1 ARG 246 HA -0.00 0.28 -0.11 -0.75 4.34 3.76 2rioA1 ARG 246 HB2 -0.20 0.07 -0.03 -0.04 1.90 1.69 2rioA1 ARG 246 HB3 -0.19 -0.08 -0.09 -0.04 1.80 1.39 2rioA1 ARG 246 HG2 -0.46 0.06 -0.11 -0.04 1.67 1.12 2rioA1 ARG 246 HG3 -0.52 0.06 -0.22 -0.04 1.67 0.96 2rioA1 ARG 246 HD2 -0.37 -0.11 -0.05 -0.04 3.22 2.64 2rioA1 ARG 246 HD3 -0.86 0.09 -0.02 -0.04 3.22 2.39 2rioA1 GLU 247 H -0.07 0.13 -0.18 -0.55 8.60 7.94 2rioA1 GLU 247 HA -0.09 0.10 0.38 -0.75 4.29 3.93 2rioA1 GLU 247 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 2rioA1 GLU 247 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 2rioA1 GLU 247 HG2 -0.06 0.10 -0.11 -0.04 2.34 2.22 2rioA1 GLU 247 HG3 -0.09 -0.06 -0.18 -0.04 2.34 1.97 2rioA1 SER 248 H -0.00 0.12 -0.25 -0.55 8.46 7.78 2rioA1 SER 248 HA -0.00 0.03 0.27 -0.75 4.49 4.04 2rioA1 SER 248 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2rioA1 SER 248 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 2rioA1 ASN 249 H 0.05 0.49 -0.23 -0.55 8.53 8.29 2rioA1 ASN 249 HA 0.12 -0.04 0.52 -0.75 4.76 4.60 2rioA1 ASN 249 HB2 0.18 0.16 0.26 -0.04 2.88 3.45 2rioA1 ASN 249 HB3 0.40 0.20 0.16 -0.04 2.79 3.50 2rioA1 ASN 249 HD21 0.07 -0.20 -0.06 -0.04 7.03 6.79 2rioA1 ASN 249 HD22 0.12 0.56 -0.04 -0.04 7.74 8.33 2rioA1 ILE 250 H -0.06 0.68 -0.01 -0.55 8.25 8.31 2rioA1 ILE 250 HA -0.58 0.05 0.51 -0.75 4.18 3.40 2rioA1 ILE 250 HB -0.20 0.06 0.12 -0.04 1.89 1.83 2rioA1 ILE 250 HG12 -1.19 -0.02 -0.05 -0.04 1.49 0.19 2rioA1 ILE 250 HG13 -0.35 0.28 0.04 -0.04 1.21 1.14 2rioA1 ILE 250 HG23 -0.34 -0.03 -0.20 -0.04 0.93 0.31 2rioA1 ILE 250 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.54 2rioA1 ILE 251 H -0.04 0.63 0.00 -0.55 8.25 8.30 2rioA1 ILE 251 HA 0.04 -0.03 0.42 -0.75 4.18 3.85 2rioA1 ILE 251 HB -0.00 0.04 0.13 -0.04 1.89 2.01 2rioA1 ILE 251 HG12 -0.03 -0.04 -0.06 -0.04 1.49 1.32 2rioA1 ILE 251 HG13 -0.05 0.05 0.03 -0.04 1.21 1.20 2rioA1 ILE 251 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 2rioA1 ILE 251 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 2rioA1 ARG 252 H 0.03 0.37 -0.39 -0.55 8.46 7.92 2rioA1 ARG 252 HA -0.09 0.12 0.71 -0.75 4.34 4.33 2rioA1 ARG 252 HB2 0.03 0.03 0.08 -0.04 1.90 1.99 2rioA1 ARG 252 HB3 -0.02 -0.07 0.10 -0.04 1.80 1.76 2rioA1 ARG 252 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 2rioA1 ARG 252 HG3 0.01 0.15 0.03 -0.04 1.67 1.81 2rioA1 ARG 252 HD2 0.00 -0.07 -0.03 -0.04 3.22 3.08 2rioA1 ARG 252 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 2rioA1 GLY 253 H 0.13 0.39 -0.10 -0.55 8.43 8.30 2rioA1 GLY 253 HA2 0.36 0.01 0.34 -0.51 4.01 4.20 2rioA1 GLY 253 HA3 -0.05 0.01 0.59 -0.51 4.01 4.06 2rioA1 ILE 254 H 0.25 0.56 0.05 -0.55 8.25 8.56 2rioA1 ILE 254 HA -0.09 0.19 0.99 -0.75 4.18 4.52 2rioA1 ILE 254 HB 0.09 -0.04 0.13 -0.04 1.89 2.03 2rioA1 ILE 254 HG12 -0.04 -0.02 -0.08 -0.04 1.49 1.31 2rioA1 ILE 254 HG13 -0.01 0.09 -0.38 -0.04 1.21 0.87 2rioA1 ILE 254 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.63 2rioA1 ILE 254 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 2rioA1 PHE 255 H -0.41 0.29 0.21 -0.55 8.34 7.88 2rioA1 PHE 255 HA -0.43 0.31 0.83 -0.75 4.62 4.58 2rioA1 PHE 255 HB2 -0.93 -0.03 -0.12 -0.04 3.15 2.03 2rioA1 PHE 255 HB3 -1.67 0.01 -0.46 -0.04 3.06 0.89 2rioA1 PHE 255 HD2 -0.18 -0.03 -0.37 -0.04 7.28 6.66 2rioA1 PHE 255 HE2 -0.04 -0.04 -0.09 -0.04 7.38 7.17 2rioA1 PHE 255 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.20 2rioA1 SER 256 H -0.12 0.67 0.36 -0.55 8.46 8.83 2rioA1 SER 256 HA -0.01 0.13 0.41 -0.75 4.49 4.27 2rioA1 SER 256 HB2 -0.04 -0.08 0.16 -0.04 3.95 3.95 2rioA1 SER 256 HB3 -0.06 0.09 -0.07 -0.04 3.93 3.85 2rioA1 LEU 257 H -0.03 0.15 0.09 -0.55 8.37 8.03 2rioA1 LEU 257 HA -0.63 0.23 0.85 -0.75 4.35 4.03 2rioA1 LEU 257 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 2rioA1 LEU 257 HB3 -0.07 0.01 0.12 -0.04 1.64 1.65 2rioA1 LEU 257 HG -0.06 -0.05 -0.40 -0.04 1.64 1.09 2rioA1 LEU 257 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.71 2rioA1 LEU 257 HD23 -0.72 0.05 -0.14 -0.04 0.89 0.03 2rioA1 ASP 258 H 0.05 0.13 -0.06 -0.55 8.40 7.97 2rioA1 ASP 258 HA 0.09 0.39 1.21 -0.75 4.63 5.57 2rioA1 ASP 258 HB2 0.03 0.04 0.26 -0.04 2.71 3.01 2rioA1 ASP 258 HB3 0.03 0.04 0.04 -0.04 2.70 2.78 2rioA1 GLU 259 H 0.29 0.19 -0.48 -0.55 8.60 8.05 2rioA1 GLU 259 HA 0.03 0.21 0.79 -0.75 4.29 4.57 2rioA1 GLU 259 HB2 0.09 -0.00 0.08 -0.04 2.09 2.21 2rioA1 GLU 259 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 2rioA1 GLU 259 HG2 0.05 0.13 -0.15 -0.04 2.34 2.33 2rioA1 GLU 259 HG3 0.10 -0.16 -0.41 -0.04 2.34 1.83 2rioA1 MET 260 H 0.02 0.19 -0.19 -0.55 8.47 7.94 2rioA1 MET 260 HA -0.16 0.20 0.64 -0.75 4.52 4.44 2rioA1 MET 260 HB2 -0.02 0.00 0.15 -0.04 2.15 2.24 2rioA1 MET 260 HB3 -0.07 -0.02 0.12 -0.04 2.03 2.02 2rioA1 MET 260 HG2 -0.06 0.01 -0.18 -0.04 2.63 2.36 2rioA1 MET 260 HG3 0.15 0.01 -0.09 -0.04 2.56 2.58 2rioA1 MET 260 HE3 0.21 0.04 -0.11 -0.04 2.10 2.19 2rioA1 LYS 261 H -0.10 0.37 -0.10 -0.55 8.42 8.03 2rioA1 LYS 261 HA -0.07 0.05 0.25 -0.75 4.32 3.79 2rioA1 LYS 261 HB2 -0.06 0.07 -0.12 -0.04 1.87 1.72 2rioA1 LYS 261 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 2rioA1 LYS 261 HG2 -0.02 -0.07 -0.03 -0.04 1.46 1.28 2rioA1 LYS 261 HG3 -0.06 0.12 -0.02 -0.04 1.46 1.46 2rioA1 LYS 261 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 2rioA1 LYS 261 HD3 -0.04 0.16 -0.01 -0.04 1.68 1.75 2rioA1 LYS 261 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.96 2rioA1 LYS 261 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2rioA1 CYS 262 H -0.12 0.44 -0.08 -0.55 8.50 8.19 2rioA1 CYS 262 HA -0.09 0.09 0.70 -0.75 4.58 4.53 2rioA1 CYS 262 HB2 -0.10 0.22 0.22 -0.04 2.97 3.27 2rioA1 CYS 262 HB3 -0.10 -0.14 -0.10 -0.04 2.97 2.60 2rioA1 LEU 263 H -0.21 0.50 -0.18 -0.55 8.37 7.93 2rioA1 LEU 263 HA -0.25 0.08 0.86 -0.75 4.35 4.29 2rioA1 LEU 263 HB2 -0.12 0.13 0.07 -0.04 1.64 1.68 2rioA1 LEU 263 HB3 -0.10 -0.09 -0.02 -0.04 1.64 1.38 2rioA1 LEU 263 HG -0.12 0.01 -0.10 -0.04 1.64 1.39 2rioA1 LEU 263 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2rioA1 LEU 263 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.71 2rioA1 HIS 264 H -0.08 -0.03 0.20 -0.55 8.41 7.96 2rioA1 HIS 264 HA -0.02 0.28 0.87 -0.75 4.63 5.00 2rioA1 HIS 264 HB2 -0.01 -0.05 0.04 -0.04 3.26 3.20 2rioA1 HIS 264 HB3 -0.01 -0.00 0.07 -0.04 3.20 3.21 2rioA1 HIS 264 HD2 -0.00 -0.04 0.03 -0.04 6.97 6.91 2rioA1 HIS 264 HE1 0.00 0.03 -0.05 -0.04 7.75 7.68 2rioA1 ASP 265 H 0.03 -0.01 0.15 -0.55 8.40 8.02 2rioA1 ASP 265 HA 0.02 0.14 0.67 -0.75 4.63 4.71 2rioA1 ASP 265 HB2 0.04 0.09 0.15 -0.04 2.71 2.96 2rioA1 ASP 265 HB3 0.02 -0.03 0.23 -0.04 2.70 2.87 2rioA1 ARG 266 H -0.01 0.30 0.22 -0.55 8.46 8.41 2rioA1 ARG 266 HA -0.02 0.12 0.48 -0.75 4.34 4.16 2rioA1 ARG 266 HB2 -0.04 0.07 0.19 -0.04 1.90 2.08 2rioA1 ARG 266 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.71 2rioA1 ARG 266 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 2rioA1 ARG 266 HG3 -0.02 0.08 0.02 -0.04 1.67 1.70 2rioA1 ARG 266 HD2 -0.06 0.06 0.07 -0.04 3.22 3.25 2rioA1 ARG 266 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 2rioA1 SER 267 H -0.01 0.16 -0.07 -0.55 8.46 7.99 2rioA1 SER 267 HA -0.00 0.39 0.66 -0.75 4.49 4.79 2rioA1 SER 267 HB2 0.04 -0.05 0.15 -0.04 3.95 4.05 2rioA1 SER 267 HB3 0.00 0.10 0.20 -0.04 3.93 4.18 2rioA1 LEU 268 H -0.00 0.20 -0.36 -0.55 8.37 7.66 2rioA1 LEU 268 HA -0.04 0.07 0.39 -0.75 4.35 4.01 2rioA1 LEU 268 HB2 -0.04 0.14 0.11 -0.04 1.64 1.81 2rioA1 LEU 268 HB3 -0.07 0.02 0.07 -0.04 1.64 1.61 2rioA1 LEU 268 HG 0.02 -0.11 0.01 -0.04 1.64 1.52 2rioA1 LEU 268 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.94 2rioA1 LEU 268 HD23 -0.05 0.02 0.02 -0.04 0.89 0.84 2rioA1 ILE 269 H -0.02 0.29 -0.31 -0.55 8.25 7.66 2rioA1 ILE 269 HA -0.03 0.05 0.53 -0.75 4.18 3.98 2rioA1 ILE 269 HB -0.02 0.19 0.18 -0.04 1.89 2.20 2rioA1 ILE 269 HG12 -0.05 -0.01 0.02 -0.04 1.49 1.41 2rioA1 ILE 269 HG13 -0.05 -0.00 -0.07 -0.04 1.21 1.06 2rioA1 ILE 269 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 2rioA1 ILE 269 HD13 -0.04 0.06 -0.15 -0.04 0.88 0.71 2rioA1 ALA 270 H -0.00 0.40 -0.20 -0.55 8.40 8.05 2rioA1 ALA 270 HA 0.05 0.03 0.35 -0.75 4.34 4.02 2rioA1 ALA 270 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 2rioA1 GLU 271 H -0.01 0.37 -0.17 -0.55 8.60 8.25 2rioA1 GLU 271 HA 0.06 0.02 0.54 -0.75 4.29 4.16 2rioA1 GLU 271 HB2 -0.08 0.07 0.13 -0.04 2.09 2.17 2rioA1 GLU 271 HB3 -0.06 -0.10 -0.02 -0.04 1.99 1.77 2rioA1 GLU 271 HG2 -0.11 -0.08 -0.03 -0.04 2.34 2.08 2rioA1 GLU 271 HG3 -0.01 0.11 0.08 -0.04 2.34 2.49 2rioA1 ALA 272 H -0.07 0.71 -0.02 -0.55 8.40 8.47 2rioA1 ALA 272 HA -0.14 -0.01 0.55 -0.75 4.34 3.98 2rioA1 ALA 272 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 2rioA1 THR 273 H 0.00 0.58 -0.26 -0.55 8.28 8.06 2rioA1 THR 273 HA 0.01 -0.01 0.47 -0.75 4.39 4.11 2rioA1 THR 273 HB 0.05 0.09 0.16 -0.04 4.32 4.58 2rioA1 THR 273 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 2rioA1 ASP 274 H 0.04 0.51 -0.10 -0.55 8.40 8.30 2rioA1 ASP 274 HA 0.05 0.01 0.44 -0.75 4.63 4.37 2rioA1 ASP 274 HB2 0.11 0.01 0.14 -0.04 2.71 2.93 2rioA1 ASP 274 HB3 0.13 0.09 0.19 -0.04 2.70 3.08 2rioA1 LEU 275 H -0.22 0.51 -0.10 -0.55 8.37 8.02 2rioA1 LEU 275 HA -0.31 0.04 0.33 -0.75 4.35 3.65 2rioA1 LEU 275 HB2 -1.16 -0.02 0.11 -0.04 1.64 0.53 2rioA1 LEU 275 HB3 -0.26 0.03 0.16 -0.04 1.64 1.53 2rioA1 LEU 275 HG -0.02 -0.02 -0.26 -0.04 1.64 1.30 2rioA1 LEU 275 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 2rioA1 LEU 275 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 2rioA1 ILE 276 H -0.09 0.60 -0.10 -0.55 8.25 8.11 2rioA1 ILE 276 HA -0.09 -0.00 0.35 -0.75 4.18 3.68 2rioA1 ILE 276 HB -0.05 0.15 0.11 -0.04 1.89 2.06 2rioA1 ILE 276 HG12 0.14 -0.04 0.04 -0.04 1.49 1.59 2rioA1 ILE 276 HG13 0.08 -0.02 0.06 -0.04 1.21 1.29 2rioA1 ILE 276 HG23 -0.21 -0.02 -0.20 -0.04 0.93 0.46 2rioA1 ILE 276 HD13 0.16 -0.02 -0.14 -0.04 0.88 0.84 2rioA1 SER 277 H -0.07 0.64 -0.12 -0.55 8.46 8.36 2rioA1 SER 277 HA -0.43 0.00 0.26 -0.75 4.49 3.57 2rioA1 SER 277 HB2 0.32 -0.05 0.02 -0.04 3.95 4.19 2rioA1 SER 277 HB3 0.11 -0.02 0.05 -0.04 3.93 4.03 2rioA1 GLN 278 H -0.03 0.36 -0.36 -0.55 8.47 7.90 2rioA1 GLN 278 HA 0.04 0.01 0.56 -0.75 4.36 4.22 2rioA1 GLN 278 HB2 0.02 0.13 0.17 -0.04 2.15 2.42 2rioA1 GLN 278 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 2rioA1 GLN 278 HG2 0.06 -0.07 0.01 -0.04 2.40 2.36 2rioA1 GLN 278 HG3 0.04 0.10 0.07 -0.04 2.39 2.56 2rioA1 GLN 278 HE21 0.19 -0.08 -0.07 -0.04 6.97 6.97 2rioA1 GLN 278 HE22 0.10 0.13 -0.05 -0.04 7.69 7.83 2rioA1 MET 279 H -0.08 0.49 0.06 -0.55 8.47 8.39 2rioA1 MET 279 HA -0.03 -0.02 0.38 -0.75 4.52 4.09 2rioA1 MET 279 HB2 -0.20 -0.02 0.15 -0.04 2.15 2.04 2rioA1 MET 279 HB3 -0.18 0.14 0.11 -0.04 2.03 2.06 2rioA1 MET 279 HG2 -0.07 -0.05 0.03 -0.04 2.63 2.50 2rioA1 MET 279 HG3 -0.09 0.37 0.07 -0.04 2.56 2.87 2rioA1 MET 279 HE3 -0.06 -0.00 -0.03 -0.04 2.10 1.97 2rioA1 ILE 280 H -0.19 0.39 -0.45 -0.55 8.25 7.46 2rioA1 ILE 280 HA -0.11 0.10 0.68 -0.75 4.18 4.09 2rioA1 ILE 280 HB -0.32 -0.08 0.04 -0.04 1.89 1.48 2rioA1 ILE 280 HG12 -0.55 0.29 -0.07 -0.04 1.49 1.11 2rioA1 ILE 280 HG13 -0.69 -0.00 -0.28 -0.04 1.21 0.20 2rioA1 ILE 280 HG23 -0.50 0.05 -0.16 -0.04 0.93 0.28 2rioA1 ILE 280 HD13 -1.22 -0.05 -0.18 -0.04 0.88 -0.60 2rioA1 ASP 281 H 0.07 0.43 -0.47 -0.55 8.40 7.88 2rioA1 ASP 281 HA 0.27 -0.02 0.48 -0.75 4.63 4.60 2rioA1 ASP 281 HB2 0.11 0.14 0.12 -0.04 2.71 3.04 2rioA1 ASP 281 HB3 0.11 0.04 -0.07 -0.04 2.70 2.74 2rioA1 HIS 282 H 0.38 0.12 0.18 -0.55 8.41 8.54 2rioA1 HIS 282 HA 0.13 0.09 0.53 -0.75 4.63 4.62 2rioA1 HIS 282 HB2 0.18 0.05 0.19 -0.04 3.26 3.65 2rioA1 HIS 282 HB3 0.10 -0.06 0.09 -0.04 3.20 3.28 2rioA1 HIS 282 HD2 0.05 0.10 0.09 -0.04 6.97 7.16 2rioA1 HIS 282 HE1 0.00 -0.05 -0.00 -0.04 7.75 7.66 2rioA1 ASP 283 H 0.12 0.07 -0.24 -0.55 8.40 7.80 2rioA1 ASP 283 HA -0.06 0.19 0.65 -0.75 4.63 4.66 2rioA1 ASP 283 HB2 0.06 0.05 0.03 -0.04 2.71 2.81 2rioA1 ASP 283 HB3 0.06 0.00 0.12 -0.04 2.70 2.84 2rioA1 PRO 284 HA 0.01 0.23 0.25 -0.51 4.44 4.43 2rioA1 PRO 284 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.13 2rioA1 PRO 284 HB3 -0.05 0.03 0.04 -0.04 2.02 2.01 2rioA1 PRO 284 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 2rioA1 PRO 284 HG3 -0.08 0.03 0.09 -0.04 2.03 2.03 2rioA1 PRO 284 HD2 -0.06 0.04 0.26 -0.04 3.68 3.87 2rioA1 PRO 284 HD3 -0.13 0.37 0.29 -0.04 3.65 4.14 2rioA1 LEU 285 H 0.00 0.08 -0.36 -0.55 8.37 7.54 2rioA1 LEU 285 HA 0.01 0.09 0.42 -0.75 4.35 4.11 2rioA1 LEU 285 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 2rioA1 LEU 285 HB3 0.01 0.03 0.08 -0.04 1.64 1.71 2rioA1 LEU 285 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 2rioA1 LEU 285 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 2rioA1 LEU 285 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2rioA1 LYS 286 H 0.03 0.34 -0.37 -0.55 8.42 7.87 2rioA1 LYS 286 HA 0.04 0.18 0.82 -0.75 4.32 4.61 2rioA1 LYS 286 HB2 0.06 0.09 0.03 -0.04 1.87 2.02 2rioA1 LYS 286 HB3 0.06 -0.01 0.11 -0.04 1.79 1.91 2rioA1 LYS 286 HG2 0.04 0.02 -0.08 -0.04 1.46 1.40 2rioA1 LYS 286 HG3 0.04 -0.13 -0.09 -0.04 1.46 1.25 2rioA1 LYS 286 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 2rioA1 LYS 286 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 2rioA1 LYS 286 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 2rioA1 LYS 286 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 2rioA1 ARG 287 H 0.04 0.14 -0.36 -0.55 8.46 7.73 2rioA1 ARG 287 HA 0.05 0.28 0.46 -0.75 4.34 4.38 2rioA1 ARG 287 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 2rioA1 ARG 287 HB3 0.05 0.01 0.01 -0.04 1.80 1.84 2rioA1 ARG 287 HG2 0.09 0.15 -0.08 -0.04 1.67 1.79 2rioA1 ARG 287 HG3 0.07 -0.09 -0.06 -0.04 1.67 1.56 2rioA1 ARG 287 HD2 0.09 -0.12 0.06 -0.04 3.22 3.21 2rioA1 ARG 287 HD3 0.17 0.29 0.08 -0.04 3.22 3.72 2rioA1 PRO 288 HA 0.07 0.05 0.48 -0.51 4.44 4.53 2rioA1 PRO 288 HB2 0.09 0.01 -0.10 -0.04 2.28 2.24 2rioA1 PRO 288 HB3 0.10 0.03 0.00 -0.04 2.02 2.12 2rioA1 PRO 288 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.98 2rioA1 PRO 288 HG3 0.06 0.06 -0.01 -0.04 2.03 2.09 2rioA1 PRO 288 HD2 0.02 0.09 -0.07 -0.04 3.68 3.67 2rioA1 PRO 288 HD3 0.04 0.15 -0.03 -0.04 3.65 3.76 2rioA1 THR 289 H 0.08 0.10 0.14 -0.55 8.28 8.04 2rioA1 THR 289 HA 0.08 0.13 0.62 -0.75 4.39 4.47 2rioA1 THR 289 HB 0.08 -0.04 0.14 -0.04 4.32 4.46 2rioA1 THR 289 HG23 0.05 0.05 0.07 -0.04 1.22 1.35 2rioA1 ALA 290 H 0.13 0.18 0.12 -0.55 8.40 8.29 2rioA1 ALA 290 HA 0.01 0.11 0.33 -0.75 4.34 4.05 2rioA1 ALA 290 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2rioA1 MET 291 H 0.07 0.00 -0.33 -0.55 8.47 7.66 2rioA1 MET 291 HA 0.05 0.14 0.32 -0.75 4.52 4.28 2rioA1 MET 291 HB2 0.06 -0.01 0.05 -0.04 2.15 2.20 2rioA1 MET 291 HB3 0.08 -0.01 0.01 -0.04 2.03 2.08 2rioA1 MET 291 HG2 0.06 0.03 -0.03 -0.04 2.63 2.65 2rioA1 MET 291 HG3 0.08 0.05 -0.07 -0.04 2.56 2.58 2rioA1 MET 291 HE3 0.04 -0.02 -0.05 -0.04 2.10 2.03 2rioA1 LYS 292 H 0.10 -0.03 -0.21 -0.55 8.42 7.73 2rioA1 LYS 292 HA 0.16 0.15 0.48 -0.75 4.32 4.36 2rioA1 LYS 292 HB2 0.12 -0.02 0.08 -0.04 1.87 2.00 2rioA1 LYS 292 HB3 0.16 0.06 -0.07 -0.04 1.79 1.90 2rioA1 LYS 292 HG2 0.19 0.10 0.00 -0.04 1.46 1.71 2rioA1 LYS 292 HG3 0.14 -0.08 0.01 -0.04 1.46 1.49 2rioA1 LYS 292 HD2 0.13 0.07 -0.00 -0.04 1.69 1.84 2rioA1 LYS 292 HD3 0.14 0.04 -0.00 -0.04 1.68 1.82 2rioA1 LYS 292 HE2 0.08 0.04 0.04 -0.04 2.99 3.11 2rioA1 LYS 292 HE3 0.09 -0.57 0.19 -0.04 2.99 2.65 2rioA1 VAL 293 H 0.10 0.52 -0.25 -0.55 8.24 8.06 2rioA1 VAL 293 HA 0.19 0.02 0.50 -0.75 4.13 4.09 2rioA1 VAL 293 HB 0.07 0.16 0.10 -0.04 2.12 2.42 2rioA1 VAL 293 HG13 0.28 -0.02 -0.19 -0.04 0.97 1.00 2rioA1 VAL 293 HG23 0.03 0.03 -0.08 -0.04 0.95 0.88 2rioA1 LEU 294 H 0.07 0.38 -0.21 -0.55 8.37 8.06 2rioA1 LEU 294 HA -0.22 -0.01 0.34 -0.75 4.35 3.70 2rioA1 LEU 294 HB2 0.03 0.12 0.10 -0.04 1.64 1.86 2rioA1 LEU 294 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.55 2rioA1 LEU 294 HG -0.05 0.08 0.01 -0.04 1.64 1.63 2rioA1 LEU 294 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 2rioA1 LEU 294 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 2rioA1 ARG 295 H 0.18 0.23 -0.47 -0.55 8.46 7.84 2rioA1 ARG 295 HA 0.31 0.14 0.64 -0.75 4.34 4.66 2rioA1 ARG 295 HB2 0.20 -0.01 0.08 -0.04 1.90 2.13 2rioA1 ARG 295 HB3 0.25 0.09 0.12 -0.04 1.80 2.22 2rioA1 ARG 295 HG2 0.15 0.03 -0.11 -0.04 1.67 1.70 2rioA1 ARG 295 HG3 0.13 0.06 -0.07 -0.04 1.67 1.76 2rioA1 ARG 295 HD2 0.18 -0.05 -0.07 -0.04 3.22 3.25 2rioA1 ARG 295 HD3 0.16 0.07 -0.08 -0.04 3.22 3.33 2rioA1 HIS 296 H 0.36 0.45 -0.38 -0.55 8.41 8.29 2rioA1 HIS 296 HA -0.18 0.09 0.44 -0.75 4.63 4.22 2rioA1 HIS 296 HB2 0.09 0.15 0.19 -0.04 3.26 3.65 2rioA1 HIS 296 HB3 0.02 -0.06 0.09 -0.04 3.20 3.21 2rioA1 HIS 296 HD2 0.03 0.06 -0.00 -0.04 6.97 7.01 2rioA1 HIS 296 HE1 -0.21 0.02 0.08 -0.04 7.75 7.60 2rioA1 PRO 297 HA -2.76 0.12 0.37 -0.51 4.44 1.65 2rioA1 PRO 297 HB2 -0.90 -0.04 -0.10 -0.04 2.28 1.20 2rioA1 PRO 297 HB3 -2.05 0.02 0.05 -0.04 2.02 0.01 2rioA1 PRO 297 HG2 -1.37 -0.02 0.05 -0.04 2.03 0.64 2rioA1 PRO 297 HG3 -2.36 0.03 0.03 -0.04 2.03 -0.30 2rioA1 PRO 297 HD2 -2.16 0.07 0.21 -0.04 3.68 1.76 2rioA1 PRO 297 HD3 -2.06 0.25 0.18 -0.04 3.65 1.98 2rioA1 LEU 298 H -0.10 0.12 -0.39 -0.55 8.37 7.44 2rioA1 LEU 298 HA -0.27 -0.03 0.39 -0.75 4.35 3.68 2rioA1 LEU 298 HB2 -0.27 -0.03 -0.10 -0.04 1.64 1.20 2rioA1 LEU 298 HB3 -0.89 0.12 -0.12 -0.04 1.64 0.70 2rioA1 LEU 298 HG -0.74 0.04 -0.15 -0.04 1.64 0.74 2rioA1 LEU 298 HD13 -0.22 -0.03 0.04 -0.04 0.93 0.67 2rioA1 LEU 298 HD23 -0.47 0.00 -0.06 -0.04 0.89 0.32 2rioA1 PHE 299 H -0.17 0.58 -0.35 -0.55 8.34 7.84 2rioA1 PHE 299 HA 0.02 0.04 0.58 -0.75 4.62 4.50 2rioA1 PHE 299 HB2 0.12 0.28 0.04 -0.04 3.15 3.55 2rioA1 PHE 299 HB3 0.07 -0.07 0.11 -0.04 3.06 3.13 2rioA1 PHE 299 HD2 0.02 0.10 -0.03 -0.04 7.28 7.33 2rioA1 PHE 299 HE2 -0.04 0.06 -0.07 -0.04 7.38 7.30 2rioA1 PHE 299 HZ -0.22 -0.06 -0.19 -0.04 7.32 6.80 2rioA1 TRP 300 H 0.04 0.31 -0.31 -0.55 7.97 7.47 2rioA1 TRP 300 HA 0.00 0.11 0.36 -0.75 4.62 4.34 2rioA1 TRP 300 HB2 -0.10 0.03 0.07 -0.04 3.23 3.19 2rioA1 TRP 300 HB3 -0.06 -0.08 0.02 -0.04 3.23 3.07 2rioA1 TRP 300 HD1 0.01 -0.01 -0.27 -0.04 7.22 6.91 2rioA1 TRP 300 HE1 -0.06 0.33 -0.17 -0.04 10.20 10.26 2rioA1 TRP 300 HE3 -0.15 -0.13 -0.14 -0.04 7.59 7.14 2rioA1 TRP 300 HZ2 -0.12 0.24 -0.03 -0.04 7.44 7.49 2rioA1 TRP 300 HZ3 -0.87 -0.09 -0.05 -0.04 7.13 6.08 2rioA1 TRP 300 HH2 -0.68 -0.08 -0.14 -0.04 7.19 6.25 2rioA1 PRO 301 HA 0.05 0.17 0.79 -0.51 4.44 4.94 2rioA1 PRO 301 HB2 0.01 -0.21 0.13 -0.04 2.28 2.16 2rioA1 PRO 301 HB3 0.03 0.12 0.19 -0.04 2.02 2.31 2rioA1 PRO 301 HG2 -0.02 -0.05 0.12 -0.04 2.03 2.04 2rioA1 PRO 301 HG3 0.01 0.14 0.11 -0.04 2.03 2.25 2rioA1 PRO 301 HD2 0.01 0.06 0.24 -0.04 3.68 3.96 2rioA1 PRO 301 HD3 0.10 0.35 0.20 -0.04 3.65 4.25 2rioA1 LYS 302 H -0.01 0.22 0.17 -0.55 8.42 8.24 2rioA1 LYS 302 HA -0.36 0.14 0.42 -0.75 4.32 3.76 2rioA1 LYS 302 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 2rioA1 LYS 302 HB3 -0.24 0.01 0.07 -0.04 1.79 1.59 2rioA1 LYS 302 HG2 0.00 0.05 0.04 -0.04 1.46 1.52 2rioA1 LYS 302 HG3 0.02 0.03 0.13 -0.04 1.46 1.60 2rioA1 LYS 302 HD2 0.12 -0.04 0.07 -0.04 1.69 1.81 2rioA1 LYS 302 HD3 0.31 0.02 0.06 -0.04 1.68 2.04 2rioA1 LYS 302 HE2 0.17 -0.02 0.02 -0.04 2.99 3.13 2rioA1 LYS 302 HE3 0.09 0.04 0.05 -0.04 2.99 3.12 2rioA1 SER 303 H -0.03 0.11 -0.27 -0.55 8.46 7.72 2rioA1 SER 303 HA -0.02 0.09 0.46 -0.75 4.49 4.27 2rioA1 SER 303 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 2rioA1 SER 303 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 2rioA1 LYS 304 H -0.02 0.21 -0.26 -0.55 8.42 7.80 2rioA1 LYS 304 HA 0.06 0.10 0.65 -0.75 4.32 4.38 2rioA1 LYS 304 HB2 -0.12 -0.00 0.08 -0.04 1.87 1.79 2rioA1 LYS 304 HB3 -0.04 0.17 0.15 -0.04 1.79 2.03 2rioA1 LYS 304 HG2 -0.64 0.02 -0.20 -0.04 1.46 0.60 2rioA1 LYS 304 HG3 -0.14 -0.07 0.02 -0.04 1.46 1.23 2rioA1 LYS 304 HD2 -0.46 -0.02 0.01 -0.04 1.69 1.18 2rioA1 LYS 304 HD3 -0.62 0.02 0.03 -0.04 1.68 1.07 2rioA1 LYS 304 HE2 -3.08 0.00 -0.02 -0.04 2.99 -0.14 2rioA1 LYS 304 HE3 -0.97 -0.10 0.01 -0.04 2.99 1.89 2rioA1 LYS 305 H 0.02 0.41 -0.15 -0.55 8.42 8.14 2rioA1 LYS 305 HA 0.43 0.06 0.39 -0.75 4.32 4.44 2rioA1 LYS 305 HB2 -0.63 0.02 0.10 -0.04 1.87 1.32 2rioA1 LYS 305 HB3 0.09 -0.06 -0.06 -0.04 1.79 1.72 2rioA1 LYS 305 HG2 0.22 -0.01 -0.03 -0.04 1.46 1.60 2rioA1 LYS 305 HG3 0.20 0.17 -0.10 -0.04 1.46 1.69 2rioA1 LYS 305 HD2 -0.10 -0.03 -0.19 -0.04 1.69 1.33 2rioA1 LYS 305 HD3 0.03 -0.10 -0.07 -0.04 1.68 1.50 2rioA1 LYS 305 HE2 -0.04 -0.15 -0.11 -0.04 2.99 2.65 2rioA1 LYS 305 HE3 -0.04 0.29 -0.05 -0.04 2.99 3.15 2rioA1 LEU 306 H -0.22 0.66 -0.08 -0.55 8.37 8.19 2rioA1 LEU 306 HA 0.27 0.02 0.48 -0.75 4.35 4.37 2rioA1 LEU 306 HB2 0.17 0.05 0.12 -0.04 1.64 1.93 2rioA1 LEU 306 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 2rioA1 LEU 306 HG -0.14 0.00 -0.29 -0.04 1.64 1.17 2rioA1 LEU 306 HD13 0.25 -0.01 -0.03 -0.04 0.93 1.10 2rioA1 LEU 306 HD23 0.15 0.01 0.02 -0.04 0.89 1.02 2rioA1 GLU 307 H 0.01 0.45 -0.33 -0.55 8.60 8.18 2rioA1 GLU 307 HA -0.12 -0.02 0.40 -0.75 4.29 3.80 2rioA1 GLU 307 HB2 0.05 0.24 0.20 -0.04 2.09 2.54 2rioA1 GLU 307 HB3 0.22 0.09 0.08 -0.04 1.99 2.34 2rioA1 GLU 307 HG2 0.14 0.01 -0.01 -0.04 2.34 2.44 2rioA1 GLU 307 HG3 0.28 -0.03 -0.10 -0.04 2.34 2.45 2rioA1 PHE 308 H 0.00 0.74 -0.11 -0.55 8.34 8.41 2rioA1 PHE 308 HA -1.07 -0.02 0.58 -0.75 4.62 3.37 2rioA1 PHE 308 HB2 -0.16 0.13 0.14 -0.04 3.15 3.21 2rioA1 PHE 308 HB3 0.04 0.15 0.15 -0.04 3.06 3.36 2rioA1 PHE 308 HD2 -0.40 -0.00 -0.03 -0.04 7.28 6.81 2rioA1 PHE 308 HE2 0.18 -0.01 -0.09 -0.04 7.38 7.42 2rioA1 PHE 308 HZ 0.18 0.01 -0.08 -0.04 7.32 7.39 2rioA1 LEU 309 H 0.11 0.57 -0.09 -0.55 8.37 8.42 2rioA1 LEU 309 HA -0.19 -0.03 0.45 -0.75 4.35 3.82 2rioA1 LEU 309 HB2 0.05 0.20 0.16 -0.04 1.64 2.01 2rioA1 LEU 309 HB3 -0.04 -0.06 0.00 -0.04 1.64 1.50 2rioA1 LEU 309 HG 0.29 0.23 0.07 -0.04 1.64 2.18 2rioA1 LEU 309 HD13 0.20 -0.03 -0.07 -0.04 0.93 0.99 2rioA1 LEU 309 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.87 2rioA1 LEU 310 H -0.16 0.52 -0.17 -0.55 8.37 8.02 2rioA1 LEU 310 HA -0.17 0.01 0.49 -0.75 4.35 3.93 2rioA1 LEU 310 HB2 -0.23 0.10 0.12 -0.04 1.64 1.59 2rioA1 LEU 310 HB3 -0.23 -0.04 -0.01 -0.04 1.64 1.32 2rioA1 LEU 310 HG -0.29 0.24 0.00 -0.04 1.64 1.55 2rioA1 LEU 310 HD13 -1.08 -0.02 -0.06 -0.04 0.93 -0.27 2rioA1 LEU 310 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.54 2rioA1 LYS 311 H -0.22 0.58 -0.09 -0.55 8.42 8.14 2rioA1 LYS 311 HA -0.12 0.02 0.57 -0.75 4.32 4.04 2rioA1 LYS 311 HB2 -0.34 0.13 0.10 -0.04 1.87 1.71 2rioA1 LYS 311 HB3 -0.09 -0.11 -0.05 -0.04 1.79 1.49 2rioA1 LYS 311 HG2 -0.09 0.25 0.11 -0.04 1.46 1.69 2rioA1 LYS 311 HG3 0.08 -0.02 -0.04 -0.04 1.46 1.44 2rioA1 LYS 311 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 2rioA1 LYS 311 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2rioA1 LYS 311 HE2 0.21 0.04 -0.04 -0.04 2.99 3.15 2rioA1 LYS 311 HE3 0.14 -0.02 -0.03 -0.04 2.99 3.04 2rioA1 VAL 312 H -0.38 0.63 -0.15 -0.55 8.24 7.80 2rioA1 VAL 312 HA -0.26 -0.01 0.45 -0.75 4.13 3.56 2rioA1 VAL 312 HB -0.34 0.09 0.12 -0.04 2.12 1.95 2rioA1 VAL 312 HG13 -0.24 -0.02 -0.14 -0.04 0.97 0.53 2rioA1 VAL 312 HG23 -0.79 0.06 -0.05 -0.04 0.95 0.13 2rioA1 SER 313 H -0.21 0.55 -0.21 -0.55 8.46 8.04 2rioA1 SER 313 HA -0.19 -0.04 0.22 -0.75 4.49 3.72 2rioA1 SER 313 HB2 -0.15 0.06 0.05 -0.04 3.95 3.87 2rioA1 SER 313 HB3 -0.14 0.15 0.19 -0.04 3.93 4.09 2rioA1 ASP 314 H -0.14 0.54 -0.17 -0.55 8.40 8.09 2rioA1 ASP 314 HA -0.10 -0.00 0.34 -0.75 4.63 4.11 2rioA1 ASP 314 HB2 -0.09 0.08 0.14 -0.04 2.71 2.80 2rioA1 ASP 314 HB3 -0.07 -0.05 -0.01 -0.04 2.70 2.53 2rioA1 ARG 315 H -0.13 0.53 -0.27 -0.55 8.46 8.04 2rioA1 ARG 315 HA -0.07 -0.02 0.45 -0.75 4.34 3.94 2rioA1 ARG 315 HB2 -0.09 -0.01 0.14 -0.04 1.90 1.90 2rioA1 ARG 315 HB3 -0.16 0.18 0.21 -0.04 1.80 2.00 2rioA1 ARG 315 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.54 2rioA1 ARG 315 HG3 -0.09 -0.01 -0.17 -0.04 1.67 1.36 2rioA1 ARG 315 HD2 -0.05 0.01 0.17 -0.04 3.22 3.31 2rioA1 ARG 315 HD3 -0.03 -0.04 0.07 -0.04 3.22 3.18 2rioA1 LEU 316 H -0.19 0.58 -0.17 -0.55 8.37 8.04 2rioA1 LEU 316 HA -0.16 0.00 0.44 -0.75 4.35 3.88 2rioA1 LEU 316 HB2 -0.25 0.15 0.04 -0.04 1.64 1.53 2rioA1 LEU 316 HB3 -0.25 -0.11 0.05 -0.04 1.64 1.29 2rioA1 LEU 316 HG -0.45 0.29 -0.00 -0.04 1.64 1.43 2rioA1 LEU 316 HD13 -0.94 -0.03 -0.07 -0.04 0.93 -0.16 2rioA1 LEU 316 HD23 -0.48 -0.03 -0.13 -0.04 0.89 0.22 2rioA1 GLU 317 H -0.11 0.38 -0.22 -0.55 8.60 8.11 2rioA1 GLU 317 HA -0.07 0.02 0.51 -0.75 4.29 3.99 2rioA1 GLU 317 HB2 -0.08 0.21 0.12 -0.04 2.09 2.30 2rioA1 GLU 317 HB3 -0.06 -0.02 -0.14 -0.04 1.99 1.73 2rioA1 GLU 317 HG2 -0.08 0.03 -0.02 -0.04 2.34 2.22 2rioA1 GLU 317 HG3 -0.07 -0.02 -0.01 -0.04 2.34 2.19 2rioA1 ILE 318 H -0.07 0.29 -0.24 -0.55 8.25 7.68 2rioA1 ILE 318 HA -0.03 0.04 0.49 -0.75 4.18 3.92 2rioA1 ILE 318 HB -0.05 0.32 0.16 -0.04 1.89 2.28 2rioA1 ILE 318 HG12 -0.03 -0.06 0.05 -0.04 1.49 1.41 2rioA1 ILE 318 HG13 -0.04 -0.00 0.03 -0.04 1.21 1.15 2rioA1 ILE 318 HG23 -0.02 -0.04 -0.08 -0.04 0.93 0.74 2rioA1 ILE 318 HD13 -0.04 -0.01 0.07 -0.04 0.88 0.87 2rioA1 GLU 319 H -0.06 0.25 -0.54 -0.55 8.60 7.70 2rioA1 GLU 319 HA -0.03 -0.04 0.34 -0.75 4.29 3.82 2rioA1 GLU 319 HB2 -0.06 0.30 0.13 -0.04 2.09 2.41 2rioA1 GLU 319 HB3 -0.03 -0.08 -0.00 -0.04 1.99 1.85 2rioA1 GLU 319 HG2 -0.07 0.09 0.06 -0.04 2.34 2.37 2rioA1 GLU 319 HG3 -0.05 -0.13 -0.00 -0.04 2.34 2.12 2rioA1 ASN 320 H -0.01 0.04 0.20 -0.55 8.53 8.22 2rioA1 ASN 320 HA -0.01 0.08 0.54 -0.75 4.76 4.61 2rioA1 ASN 320 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 2rioA1 ASN 320 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.76 2rioA1 ASN 320 HD21 -0.00 0.07 -0.05 -0.04 7.03 7.01 2rioA1 ASN 320 HD22 -0.00 -0.05 -0.01 -0.04 7.74 7.64 2rioA1 ARG 321 H -0.00 0.06 0.13 -0.55 8.46 8.10 2rioA1 ARG 321 HA -0.00 0.06 0.48 -0.75 4.34 4.12 2rioA1 ARG 321 HB2 -0.01 0.18 -0.00 -0.04 1.90 2.02 2rioA1 ARG 321 HB3 0.00 0.01 0.06 -0.04 1.80 1.82 2rioA1 ARG 321 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 2rioA1 ARG 321 HG3 0.02 -0.04 0.00 -0.04 1.67 1.62 2rioA1 ARG 321 HD2 -0.01 0.09 -0.02 -0.04 3.22 3.24 2rioA1 ARG 321 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 2rioA1 ASP 322 H 0.00 0.09 -0.18 -0.55 8.40 7.76 2rioA1 ASP 322 HA 0.00 0.12 0.78 -0.75 4.63 4.78 2rioA1 ASP 322 HB2 0.01 0.03 -0.27 -0.04 2.71 2.44 2rioA1 ASP 322 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 2rioA1 PRO 323 HA 0.00 0.15 0.30 -0.51 4.44 4.38 2rioA1 PRO 323 HB2 0.00 0.10 0.02 -0.04 2.28 2.35 2rioA1 PRO 323 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 2rioA1 PRO 323 HG2 0.00 0.04 -0.05 -0.04 2.03 1.97 2rioA1 PRO 323 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2rioA1 PRO 323 HD2 0.00 0.03 0.12 -0.04 3.68 3.79 2rioA1 PRO 323 HD3 0.00 0.12 0.36 -0.04 3.65 4.09 2rioA1 PRO 324 HA 0.00 0.22 0.35 -0.51 4.44 4.50 2rioA1 PRO 324 HB2 0.01 0.01 -0.07 -0.04 2.28 2.19 2rioA1 PRO 324 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2rioA1 PRO 324 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2rioA1 PRO 324 HG3 -0.01 0.01 0.05 -0.04 2.03 2.05 2rioA1 PRO 324 HD2 -0.00 0.05 0.15 -0.04 3.68 3.83 2rioA1 PRO 324 HD3 -0.01 0.27 0.14 -0.04 3.65 4.01 2rioA1 SER 325 H 0.00 0.42 0.19 -0.55 8.46 8.53 2rioA1 SER 325 HA 0.01 0.14 0.41 -0.75 4.49 4.30 2rioA1 SER 325 HB2 0.01 -0.06 0.21 -0.04 3.95 4.07 2rioA1 SER 325 HB3 0.00 0.10 0.20 -0.04 3.93 4.20 2rioA1 ALA 326 H 0.02 0.18 0.18 -0.55 8.40 8.23 2rioA1 ALA 326 HA 0.02 0.13 0.45 -0.75 4.34 4.18 2rioA1 ALA 326 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2rioA1 LEU 327 H 0.04 0.06 -0.10 -0.55 8.37 7.83 2rioA1 LEU 327 HA 0.10 0.13 0.35 -0.75 4.35 4.18 2rioA1 LEU 327 HB2 0.04 0.01 0.11 -0.04 1.64 1.77 2rioA1 LEU 327 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 2rioA1 LEU 327 HG 0.12 0.07 0.01 -0.04 1.64 1.79 2rioA1 LEU 327 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 2rioA1 LEU 327 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 2rioA1 LEU 328 H 0.04 0.08 -0.28 -0.55 8.37 7.66 2rioA1 LEU 328 HA 0.11 0.06 0.40 -0.75 4.35 4.18 2rioA1 LEU 328 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 2rioA1 LEU 328 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.53 2rioA1 LEU 328 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 2rioA1 LEU 328 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 2rioA1 LEU 328 HD23 -0.09 0.03 0.00 -0.04 0.89 0.79 2rioA1 MET 329 H 0.05 0.59 -0.19 -0.55 8.47 8.37 2rioA1 MET 329 HA 0.05 -0.03 0.64 -0.75 4.52 4.42 2rioA1 MET 329 HB2 0.03 0.08 0.14 -0.04 2.15 2.35 2rioA1 MET 329 HB3 0.02 -0.03 0.02 -0.04 2.03 1.99 2rioA1 MET 329 HG2 0.02 -0.07 0.03 -0.04 2.63 2.56 2rioA1 MET 329 HG3 0.02 0.02 -0.05 -0.04 2.56 2.50 2rioA1 MET 329 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 2rioA1 LYS 330 H 0.07 0.60 -0.17 -0.55 8.42 8.36 2rioA1 LYS 330 HA -0.02 0.02 0.41 -0.75 4.32 3.97 2rioA1 LYS 330 HB2 -0.00 0.10 0.05 -0.04 1.87 1.98 2rioA1 LYS 330 HB3 -0.10 -0.02 0.06 -0.04 1.79 1.70 2rioA1 LYS 330 HG2 0.03 0.32 0.11 -0.04 1.46 1.88 2rioA1 LYS 330 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 2rioA1 LYS 330 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 2rioA1 LYS 330 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2rioA1 LYS 330 HE2 -0.05 0.00 0.06 -0.04 2.99 2.96 2rioA1 LYS 330 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2rioA1 PHE 331 H 0.25 0.26 -0.41 -0.55 8.34 7.89 2rioA1 PHE 331 HA 0.00 0.11 0.53 -0.75 4.62 4.51 2rioA1 PHE 331 HB2 -0.01 0.10 0.16 -0.04 3.15 3.36 2rioA1 PHE 331 HB3 -0.01 -0.16 -0.03 -0.04 3.06 2.82 2rioA1 PHE 331 HD2 -0.02 0.12 -0.01 -0.04 7.28 7.33 2rioA1 PHE 331 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.22 2rioA1 PHE 331 HZ -0.05 0.01 -0.11 -0.04 7.32 7.12 2rioA1 ASP 332 H 0.12 0.51 -0.01 -0.55 8.40 8.48 2rioA1 ASP 332 HA 0.10 -0.11 0.58 -0.75 4.63 4.43 2rioA1 ASP 332 HB2 0.07 -0.00 0.13 -0.04 2.71 2.86 2rioA1 ASP 332 HB3 0.05 0.13 0.17 -0.04 2.70 3.00 2rioA1 ALA 333 H 0.03 0.58 -0.10 -0.55 8.40 8.35 2rioA1 ALA 333 HA 0.02 0.01 0.53 -0.75 4.34 4.15 2rioA1 ALA 333 HB3 -0.01 0.06 0.10 -0.04 1.41 1.51 2rioA1 GLY 334 H 0.02 0.33 -0.73 -0.55 8.43 7.50 2rioA1 GLY 334 HA2 0.05 0.11 0.72 -0.51 4.01 4.38 2rioA1 GLY 334 HA3 0.02 0.09 0.31 -0.51 4.01 3.91 2rioA1 SER 335 H 0.08 0.55 -0.08 -0.55 8.46 8.46 2rioA1 SER 335 HA 0.11 -0.00 0.54 -0.75 4.49 4.39 2rioA1 SER 335 HB2 0.09 0.09 0.14 -0.04 3.95 4.24 2rioA1 SER 335 HB3 0.13 0.26 0.19 -0.04 3.93 4.48 2rioA1 ASP 336 H 0.10 0.22 -0.19 -0.55 8.40 7.98 2rioA1 ASP 336 HA 0.09 0.09 0.32 -0.75 4.63 4.38 2rioA1 ASP 336 HB2 0.10 0.06 0.02 -0.04 2.71 2.84 2rioA1 ASP 336 HB3 0.08 -0.01 -0.06 -0.04 2.70 2.68 2rioA1 PHE 337 H 0.23 0.09 -0.29 -0.55 8.34 7.81 2rioA1 PHE 337 HA 0.04 0.06 0.38 -0.75 4.62 4.35 2rioA1 PHE 337 HB2 0.02 -0.02 0.10 -0.04 3.15 3.20 2rioA1 PHE 337 HB3 0.02 0.12 0.12 -0.04 3.06 3.28 2rioA1 PHE 337 HD2 0.03 -0.00 -0.02 -0.04 7.28 7.24 2rioA1 PHE 337 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 2rioA1 PHE 337 HZ 0.03 0.00 -0.03 -0.04 7.32 7.29 2rioA1 VAL 338 H 0.15 0.26 -0.24 -0.55 8.24 7.86 2rioA1 VAL 338 HA -0.10 0.03 0.50 -0.75 4.13 3.81 2rioA1 VAL 338 HB 0.07 -0.00 0.06 -0.04 2.12 2.20 2rioA1 VAL 338 HG13 0.02 -0.04 -0.15 -0.04 0.97 0.76 2rioA1 VAL 338 HG23 0.17 0.05 -0.11 -0.04 0.95 1.02 2rioA1 ILE 339 H 0.11 0.52 0.01 -0.55 8.25 8.35 2rioA1 ILE 339 HA 0.41 0.14 0.53 -0.75 4.18 4.50 2rioA1 ILE 339 HB 0.19 0.33 0.17 -0.04 1.89 2.54 2rioA1 ILE 339 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.26 2rioA1 ILE 339 HG13 0.07 -0.15 -0.16 -0.04 1.21 0.93 2rioA1 ILE 339 HG23 0.36 -0.07 -0.25 -0.04 0.93 0.93 2rioA1 ILE 339 HD13 0.21 -0.03 -0.21 -0.04 0.88 0.81 2rioA1 PRO 340 HA 0.06 0.24 0.11 -0.51 4.44 4.33 2rioA1 PRO 340 HB2 0.03 -0.07 0.22 -0.04 2.28 2.42 2rioA1 PRO 340 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 2rioA1 PRO 340 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 2rioA1 PRO 340 HG3 -0.04 0.10 0.02 -0.04 2.03 2.08 2rioA1 PRO 340 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 2rioA1 PRO 340 HD3 -0.00 0.14 -0.23 -0.04 3.65 3.52 2rioA1 SER 341 H 0.06 0.13 0.07 -0.55 8.46 8.17 2rioA1 SER 341 HA 0.03 0.05 0.24 -0.75 4.49 4.06 2rioA1 SER 341 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 2rioA1 SER 341 HB3 0.08 0.06 -0.99 -0.04 3.93 3.04 2rioA1 GLY 342 H 0.10 0.51 0.49 -0.55 8.43 8.98 2rioA1 GLY 342 HA2 0.08 0.01 0.39 -0.51 4.01 3.98 2rioA1 GLY 342 HA3 0.05 0.06 0.17 -0.51 4.01 3.78 2rioA1 ASP 343 H 0.11 0.22 -0.37 -0.55 8.40 7.81 2rioA1 ASP 343 HA -0.05 0.36 0.79 -0.75 4.63 4.97 2rioA1 ASP 343 HB2 -0.01 0.08 -0.25 -0.04 2.71 2.49 2rioA1 ASP 343 HB3 0.01 0.03 0.11 -0.04 2.70 2.80 2rioA1 TRP 344 H -0.11 0.49 0.20 -0.55 7.97 8.00 2rioA1 TRP 344 HA 0.35 0.25 0.33 -0.75 4.62 4.79 2rioA1 TRP 344 HB2 0.02 0.05 0.07 -0.04 3.23 3.33 2rioA1 TRP 344 HB3 -0.01 0.04 0.00 -0.04 3.23 3.22 2rioA1 TRP 344 HD1 0.05 0.09 -0.38 -0.04 7.22 6.94 2rioA1 TRP 344 HE1 0.12 -0.33 -0.04 -0.04 10.20 9.91 2rioA1 TRP 344 HE3 0.51 0.07 -0.40 -0.04 7.59 7.73 2rioA1 TRP 344 HZ2 0.26 -0.20 -0.27 -0.04 7.44 7.19 2rioA1 TRP 344 HZ3 0.05 0.08 -0.11 -0.04 7.13 7.11 2rioA1 TRP 344 HH2 -0.12 0.03 -0.10 -0.04 7.19 6.96 2rioA1 THR 345 H -0.26 0.05 -0.37 -0.55 8.28 7.15 2rioA1 THR 345 HA 0.19 0.09 0.30 -0.75 4.39 4.21 2rioA1 THR 345 HB -0.45 -0.06 0.06 -0.04 4.32 3.83 2rioA1 THR 345 HG23 -0.11 0.03 -0.12 -0.04 1.22 0.98 2rioA1 VAL 346 H 0.02 0.18 -0.29 -0.55 8.24 7.61 2rioA1 VAL 346 HA -0.02 0.02 0.34 -0.75 4.13 3.72 2rioA1 VAL 346 HB 0.01 0.23 0.08 -0.04 2.12 2.40 2rioA1 VAL 346 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.80 2rioA1 VAL 346 HG23 -0.02 -0.04 0.03 -0.04 0.95 0.87 2rioA1 LYS 347 H -0.02 0.29 -0.52 -0.55 8.42 7.61 2rioA1 LYS 347 HA -0.32 0.07 0.26 -0.75 4.32 3.58 2rioA1 LYS 347 HB2 -0.73 0.07 0.07 -0.04 1.87 1.24 2rioA1 LYS 347 HB3 -0.79 -0.04 0.14 -0.04 1.79 1.06 2rioA1 LYS 347 HG2 -0.20 -0.10 -0.05 -0.04 1.46 1.06 2rioA1 LYS 347 HG3 -0.78 0.07 0.04 -0.04 1.46 0.75 2rioA1 LYS 347 HD2 -0.51 -0.03 0.09 -0.04 1.69 1.20 2rioA1 LYS 347 HD3 -0.29 -0.06 -0.03 -0.04 1.68 1.26 2rioA1 LYS 347 HE2 -0.21 -0.09 0.03 -0.04 2.99 2.68 2rioA1 LYS 347 HE3 -0.44 0.11 0.07 -0.04 2.99 2.69 2rioA1 PHE 348 H -0.07 0.41 -0.20 -0.55 8.34 7.93 2rioA1 PHE 348 HA -0.27 0.11 0.78 -0.75 4.62 4.49 2rioA1 PHE 348 HB2 -0.14 0.06 0.01 -0.04 3.15 3.04 2rioA1 PHE 348 HB3 -0.87 -0.06 0.02 -0.04 3.06 2.11 2rioA1 PHE 348 HD2 -0.25 0.00 -0.03 -0.04 7.28 6.97 2rioA1 PHE 348 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 2rioA1 PHE 348 HZ 0.46 -0.04 -0.03 -0.04 7.32 7.68 2rioA1 ASP 349 H 0.09 0.09 0.06 -0.55 8.40 8.09 2rioA1 ASP 349 HA 0.06 0.09 0.45 -0.75 4.63 4.47 2rioA1 ASP 349 HB2 0.22 0.10 -0.24 -0.04 2.71 2.75 2rioA1 ASP 349 HB3 0.12 -0.38 0.02 -0.04 2.70 2.42 2rioA1 LYS 350 H 0.07 0.13 0.15 -0.55 8.42 8.21 2rioA1 LYS 350 HA 0.10 0.16 0.80 -0.75 4.32 4.63 2rioA1 LYS 350 HB2 0.04 -0.02 0.13 -0.04 1.87 1.98 2rioA1 LYS 350 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2rioA1 LYS 350 HG2 0.03 -0.00 0.05 -0.04 1.46 1.50 2rioA1 LYS 350 HG3 0.04 0.10 -0.00 -0.04 1.46 1.56 2rioA1 LYS 350 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 2rioA1 LYS 350 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2rioA1 LYS 350 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 2rioA1 LYS 350 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2rioA1 THR 351 H 0.09 0.04 -0.01 -0.55 8.28 7.85 2rioA1 THR 351 HA 0.06 0.20 0.63 -0.75 4.39 4.53 2rioA1 THR 351 HB 0.04 0.02 0.10 -0.04 4.32 4.44 2rioA1 THR 351 HG23 0.06 -0.01 0.07 -0.04 1.22 1.30 2rioA1 PHE 352 H 0.18 0.25 -1.10 -0.55 8.34 7.12 2rioA1 PHE 352 HA 0.02 0.10 0.54 -0.75 4.62 4.53 2rioA1 PHE 352 HB2 0.13 -0.14 -0.32 -0.04 3.15 2.77 2rioA1 PHE 352 HB3 0.12 0.21 -0.15 -0.04 3.06 3.20 2rioA1 PHE 352 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 2rioA1 PHE 352 HE2 -0.26 -0.02 -0.06 -0.04 7.38 6.99 2rioA1 PHE 352 HZ -0.11 -0.01 -0.08 -0.04 7.32 7.08 2rioA1 MET 353 H 0.14 0.08 0.07 -0.55 8.47 8.21 2rioA1 MET 353 HA -0.03 0.06 0.61 -0.75 4.52 4.40 2rioA1 MET 353 HB2 0.01 -0.00 0.10 -0.04 2.15 2.22 2rioA1 MET 353 HB3 0.04 -0.02 0.14 -0.04 2.03 2.15 2rioA1 MET 353 HG2 0.03 -0.05 0.07 -0.04 2.63 2.64 2rioA1 MET 353 HG3 0.06 0.28 0.24 -0.04 2.56 3.09 2rioA1 MET 353 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 2rioA1 ASP 354 H -0.02 0.25 -0.05 -0.55 8.40 8.04 2rioA1 ASP 354 HA -0.07 0.17 -0.01 -0.75 4.63 3.97 2rioA1 ASP 354 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 2rioA1 ASP 354 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2rioA1 ARG 360 HA -0.13 0.05 0.26 -0.75 4.34 3.76 2rioA1 ARG 360 HB2 -0.15 -0.06 0.07 -0.04 1.90 1.72 2rioA1 ARG 360 HB3 -0.07 -0.00 0.06 -0.04 1.80 1.75 2rioA1 ARG 360 HG2 -0.04 0.00 -0.02 -0.04 1.67 1.57 2rioA1 ARG 360 HG3 -0.11 -0.02 -0.29 -0.04 1.67 1.21 2rioA1 ARG 360 HD2 -0.12 -0.02 -0.02 -0.04 3.22 3.01 2rioA1 ARG 360 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.12 2rioA1 LYS 361 H -0.69 -0.00 0.05 -0.55 8.42 7.22 2rioA1 LYS 361 HA -0.30 0.07 0.33 -0.75 4.32 3.67 2rioA1 LYS 361 HB2 -1.14 -0.10 0.19 -0.04 1.87 0.78 2rioA1 LYS 361 HB3 -0.34 -0.05 0.05 -0.04 1.79 1.41 2rioA1 LYS 361 HG2 -1.05 0.06 -0.06 -0.04 1.46 0.37 2rioA1 LYS 361 HG3 -0.97 -0.02 0.01 -0.04 1.46 0.44 2rioA1 LYS 361 HD2 -0.23 0.03 0.02 -0.04 1.69 1.46 2rioA1 LYS 361 HD3 -0.21 0.07 -0.03 -0.04 1.68 1.46 2rioA1 LYS 361 HE2 -0.13 -0.05 -0.04 -0.04 2.99 2.74 2rioA1 LYS 361 HE3 -0.10 -0.08 -0.04 -0.04 2.99 2.73 2rioA1 TYR 362 H 0.04 0.31 0.01 -0.55 8.29 8.10 2rioA1 TYR 362 HA 0.11 -0.07 0.25 -0.75 4.56 4.10 2rioA1 TYR 362 HB2 0.10 0.11 0.10 -0.04 3.06 3.32 2rioA1 TYR 362 HB3 0.38 -0.01 -0.10 -0.04 2.98 3.21 2rioA1 TYR 362 HD2 0.21 0.06 0.05 -0.04 7.15 7.43 2rioA1 TYR 362 HE2 0.04 0.08 -0.03 -0.04 6.85 6.90 2rioA1 HIS 363 H 0.31 0.01 0.04 -0.55 8.41 8.23 2rioA1 HIS 363 HA 0.07 0.25 0.38 -0.75 4.63 4.57 2rioA1 HIS 363 HB2 0.17 -0.17 0.19 -0.04 3.26 3.41 2rioA1 HIS 363 HB3 0.09 0.02 0.08 -0.04 3.20 3.35 2rioA1 HIS 363 HD2 0.04 0.03 0.01 -0.04 6.97 7.01 2rioA1 HIS 363 HE1 0.01 0.07 -0.04 -0.04 7.75 7.74 2rioA1 SER 364 H 0.44 -0.03 0.04 -0.55 8.46 8.37 2rioA1 SER 364 HA -1.35 -0.01 0.30 -0.75 4.49 2.69 2rioA1 SER 364 HB2 -0.64 -0.12 0.12 -0.04 3.95 3.27 2rioA1 SER 364 HB3 -0.27 0.31 -0.05 -0.04 3.93 3.88 2rioA1 SER 365 H 0.11 0.13 -0.27 -0.55 8.46 7.89 2rioA1 SER 365 HA 0.12 0.37 0.68 -0.75 4.49 4.90 2rioA1 SER 365 HB2 0.09 -0.03 0.02 -0.04 3.95 3.99 2rioA1 SER 365 HB3 0.06 0.16 0.14 -0.04 3.93 4.25 2rioA1 LYS 366 H 0.39 -0.17 -0.05 -0.55 8.42 8.04 2rioA1 LYS 366 HA 0.18 0.21 0.28 -0.75 4.32 4.24 2rioA1 LYS 366 HB2 0.33 -0.15 0.14 -0.04 1.87 2.15 2rioA1 LYS 366 HB3 0.16 -0.08 -0.00 -0.04 1.79 1.82 2rioA1 LYS 366 HG2 0.06 0.11 -0.02 -0.04 1.46 1.57 2rioA1 LYS 366 HG3 0.08 -0.02 0.02 -0.04 1.46 1.50 2rioA1 LYS 366 HD2 -0.09 -0.03 0.02 -0.04 1.69 1.56 2rioA1 LYS 366 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2rioA1 LYS 366 HE2 -0.14 0.08 0.01 -0.04 2.99 2.90 2rioA1 LYS 366 HE3 -0.09 0.02 0.00 -0.04 2.99 2.89 2rioA1 LEU 367 H 0.12 0.24 0.19 -0.55 8.37 8.36 2rioA1 LEU 367 HA -0.04 0.16 0.50 -0.75 4.35 4.21 2rioA1 LEU 367 HB2 0.10 0.04 0.11 -0.04 1.64 1.85 2rioA1 LEU 367 HB3 0.13 0.01 -0.06 -0.04 1.64 1.68 2rioA1 LEU 367 HG 0.07 0.05 -0.07 -0.04 1.64 1.64 2rioA1 LEU 367 HD13 0.17 0.02 -0.12 -0.04 0.93 0.95 2rioA1 LEU 367 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2rioA1 MET 368 H 0.07 0.11 -0.09 -0.55 8.47 8.01 2rioA1 MET 368 HA -0.07 0.14 0.27 -0.75 4.52 4.11 2rioA1 MET 368 HB2 -0.00 0.05 0.06 -0.04 2.15 2.22 2rioA1 MET 368 HB3 0.03 -0.07 0.04 -0.04 2.03 1.99 2rioA1 MET 368 HG2 -0.06 -0.03 -0.15 -0.04 2.63 2.35 2rioA1 MET 368 HG3 -0.14 0.06 -0.02 -0.04 2.56 2.42 2rioA1 MET 368 HE3 -0.07 0.06 -0.09 -0.04 2.10 1.95 2rioA1 ASP 369 H 0.10 0.05 -0.43 -0.55 8.40 7.57 2rioA1 ASP 369 HA 0.09 0.14 0.50 -0.75 4.63 4.61 2rioA1 ASP 369 HB2 0.50 0.03 0.06 -0.04 2.71 3.26 2rioA1 ASP 369 HB3 0.66 0.02 -0.02 -0.04 2.70 3.33 2rioA1 LEU 370 H -0.36 0.39 -0.09 -0.55 8.37 7.77 2rioA1 LEU 370 HA -1.89 0.06 0.53 -0.75 4.35 2.29 2rioA1 LEU 370 HB2 -1.97 -0.02 0.09 -0.04 1.64 -0.31 2rioA1 LEU 370 HB3 -0.64 0.12 0.21 -0.04 1.64 1.29 2rioA1 LEU 370 HG -0.52 -0.01 -0.26 -0.04 1.64 0.81 2rioA1 LEU 370 HD13 -0.41 -0.00 0.02 -0.04 0.93 0.49 2rioA1 LEU 370 HD23 -0.87 0.01 -0.04 -0.04 0.89 -0.05 2rioA1 LEU 371 H -0.24 0.40 -0.34 -0.55 8.37 7.65 2rioA1 LEU 371 HA -0.23 0.04 0.25 -0.75 4.35 3.66 2rioA1 LEU 371 HB2 -0.14 0.08 0.05 -0.04 1.64 1.60 2rioA1 LEU 371 HB3 -0.14 0.14 0.09 -0.04 1.64 1.69 2rioA1 LEU 371 HG -0.15 0.02 0.01 -0.04 1.64 1.48 2rioA1 LEU 371 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 2rioA1 LEU 371 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 2rioA1 ARG 372 H -0.08 0.35 -0.07 -0.55 8.46 8.10 2rioA1 ARG 372 HA -0.04 0.04 0.52 -0.75 4.34 4.11 2rioA1 ARG 372 HB2 -0.05 0.07 0.10 -0.04 1.90 1.98 2rioA1 ARG 372 HB3 0.05 -0.06 0.19 -0.04 1.80 1.94 2rioA1 ARG 372 HG2 -0.10 -0.03 -0.03 -0.04 1.67 1.47 2rioA1 ARG 372 HG3 0.16 -0.01 -0.21 -0.04 1.67 1.57 2rioA1 ARG 372 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.13 2rioA1 ARG 372 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2rioA1 ALA 373 H 0.03 0.57 -0.15 -0.55 8.40 8.30 2rioA1 ALA 373 HA 0.04 0.01 0.55 -0.75 4.34 4.18 2rioA1 ALA 373 HB3 -0.20 0.04 0.08 -0.04 1.41 1.29 2rioA1 LEU 374 H -0.25 0.52 -0.11 -0.55 8.37 7.99 2rioA1 LEU 374 HA -0.59 0.06 0.51 -0.75 4.35 3.58 2rioA1 LEU 374 HB2 -0.83 0.03 0.10 -0.04 1.64 0.91 2rioA1 LEU 374 HB3 -0.34 0.15 0.14 -0.04 1.64 1.54 2rioA1 LEU 374 HG -1.08 -0.00 0.00 -0.04 1.64 0.52 2rioA1 LEU 374 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.52 2rioA1 LEU 374 HD23 -0.03 -0.02 -0.26 -0.04 0.89 0.54 2rioA1 ARG 375 H -0.08 0.46 -0.20 -0.55 8.46 8.09 2rioA1 ARG 375 HA 0.01 -0.01 0.31 -0.75 4.34 3.89 2rioA1 ARG 375 HB2 -0.08 0.09 0.13 -0.04 1.90 2.00 2rioA1 ARG 375 HB3 -0.02 0.11 0.14 -0.04 1.80 1.99 2rioA1 ARG 375 HG2 -0.06 -0.05 0.05 -0.04 1.67 1.56 2rioA1 ARG 375 HG3 -0.09 -0.01 0.02 -0.04 1.67 1.54 2rioA1 ARG 375 HD2 -0.06 0.01 -0.12 -0.04 3.22 3.01 2rioA1 ARG 375 HD3 -0.02 0.01 -0.61 -0.04 3.22 2.55 2rioA1 ASN 376 H 0.08 0.67 -0.01 -0.55 8.53 8.73 2rioA1 ASN 376 HA 0.15 0.03 0.80 -0.75 4.76 4.99 2rioA1 ASN 376 HB2 0.16 0.07 0.16 -0.04 2.88 3.23 2rioA1 ASN 376 HB3 0.25 -0.03 0.02 -0.04 2.79 2.99 2rioA1 ASN 376 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2rioA1 ASN 376 HD22 0.06 -0.02 0.01 -0.04 7.74 7.74 2rioA1 LYS 377 H 0.16 0.69 -0.11 -0.55 8.42 8.61 2rioA1 LYS 377 HA 0.21 0.02 0.51 -0.75 4.32 4.30 2rioA1 LYS 377 HB2 0.47 0.15 0.14 -0.04 1.87 2.59 2rioA1 LYS 377 HB3 0.53 -0.04 -0.05 -0.04 1.79 2.19 2rioA1 LYS 377 HG2 -0.06 0.08 0.05 -0.04 1.46 1.48 2rioA1 LYS 377 HG3 0.17 -0.03 -0.02 -0.04 1.46 1.53 2rioA1 LYS 377 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 2rioA1 LYS 377 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 2rioA1 LYS 377 HE2 -0.44 -0.06 -0.05 -0.04 2.99 2.39 2rioA1 LYS 377 HE3 -1.69 0.03 0.00 -0.04 2.99 1.30 2rioA1 TYR 378 H 0.44 0.48 -0.16 -0.55 8.29 8.50 2rioA1 TYR 378 HA -0.32 0.02 0.59 -0.75 4.56 4.10 2rioA1 TYR 378 HB2 -0.18 0.03 0.11 -0.04 3.06 2.97 2rioA1 TYR 378 HB3 -0.03 0.15 0.18 -0.04 2.98 3.24 2rioA1 TYR 378 HD2 -0.53 0.03 -0.10 -0.04 7.15 6.50 2rioA1 TYR 378 HE2 -0.18 -0.04 -0.03 -0.04 6.85 6.55 2rioA1 HIS 379 H 0.25 0.47 -0.17 -0.55 8.41 8.42 2rioA1 HIS 379 HA -0.10 0.01 0.27 -0.75 4.63 4.05 2rioA1 HIS 379 HB2 -0.01 0.16 0.19 -0.04 3.26 3.56 2rioA1 HIS 379 HB3 -0.37 0.04 0.12 -0.04 3.20 2.95 2rioA1 HIS 379 HD2 -0.47 0.00 -0.08 -0.04 6.97 6.37 2rioA1 HIS 379 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 2rioA1 HIS 380 H 0.04 0.56 -0.22 -0.55 8.41 8.24 2rioA1 HIS 380 HA -0.01 0.11 0.86 -0.75 4.63 4.83 2rioA1 HIS 380 HB2 0.05 0.12 0.05 -0.04 3.26 3.44 2rioA1 HIS 380 HB3 0.01 -0.10 0.15 -0.04 3.20 3.22 2rioA1 HIS 380 HD2 0.05 -0.02 -0.02 -0.04 6.97 6.94 2rioA1 HIS 380 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.76 2rioA1 PHE 381 H 0.07 0.48 -0.38 -0.55 8.34 7.96 2rioA1 PHE 381 HA 0.03 0.07 0.42 -0.75 4.62 4.38 2rioA1 PHE 381 HB2 -0.21 0.21 0.26 -0.04 3.15 3.37 2rioA1 PHE 381 HB3 -0.21 -0.07 0.06 -0.04 3.06 2.79 2rioA1 PHE 381 HD2 0.10 0.05 -0.05 -0.04 7.28 7.33 2rioA1 PHE 381 HE2 0.15 0.05 -0.04 -0.04 7.38 7.50 2rioA1 PHE 381 HZ 0.09 0.16 -0.09 -0.04 7.32 7.44 2rioA1 MET 382 H 0.02 0.11 -0.41 -0.55 8.47 7.64 2rioA1 MET 382 HA -0.01 0.08 0.37 -0.75 4.52 4.21 2rioA1 MET 382 HB2 -0.03 0.01 0.06 -0.04 2.15 2.14 2rioA1 MET 382 HB3 -0.01 0.01 -0.09 -0.04 2.03 1.90 2rioA1 MET 382 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.53 2rioA1 MET 382 HG3 -0.01 0.03 0.11 -0.04 2.56 2.64 2rioA1 MET 382 HE3 -0.04 -0.00 0.00 -0.04 2.10 2.02 2rioA1 ASP 383 H 0.02 0.24 -0.24 -0.55 8.40 7.86 2rioA1 ASP 383 HA -0.03 0.06 0.61 -0.75 4.63 4.52 2rioA1 ASP 383 HB2 0.02 0.09 0.05 -0.04 2.71 2.83 2rioA1 ASP 383 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.68 2rioA1 LEU 384 H -0.12 0.30 -0.32 -0.55 8.37 7.68 2rioA1 LEU 384 HA -0.09 0.03 0.34 -0.75 4.35 3.87 2rioA1 LEU 384 HB2 -0.41 0.12 0.11 -0.04 1.64 1.42 2rioA1 LEU 384 HB3 -0.21 -0.12 0.04 -0.04 1.64 1.32 2rioA1 LEU 384 HG -0.13 0.08 0.06 -0.04 1.64 1.62 2rioA1 LEU 384 HD13 -0.30 -0.02 -0.08 -0.04 0.93 0.49 2rioA1 LEU 384 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 2rioA1 PRO 385 HA -0.05 0.11 0.69 -0.51 4.44 4.68 2rioA1 PRO 385 HB2 -0.04 -0.16 0.11 -0.04 2.28 2.15 2rioA1 PRO 385 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 2rioA1 PRO 385 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 2rioA1 PRO 385 HG3 -0.03 0.09 0.12 -0.04 2.03 2.16 2rioA1 PRO 385 HD2 -0.06 0.05 0.22 -0.04 3.68 3.85 2rioA1 PRO 385 HD3 -0.05 0.23 0.18 -0.04 3.65 3.96 2rioA1 GLU 386 H -0.04 0.16 0.18 -0.55 8.60 8.35 2rioA1 GLU 386 HA -0.08 0.17 0.27 -0.75 4.29 3.90 2rioA1 GLU 386 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.09 2rioA1 GLU 386 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.91 2rioA1 GLU 386 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.31 2rioA1 GLU 386 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 2rioA1 ASP 387 H -0.03 0.04 -0.26 -0.55 8.40 7.60 2rioA1 ASP 387 HA -0.01 0.14 0.58 -0.75 4.63 4.59 2rioA1 ASP 387 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 2rioA1 ASP 387 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.70 2rioA1 ILE 388 H -0.05 0.11 -0.25 -0.55 8.25 7.52 2rioA1 ILE 388 HA -0.01 0.08 0.59 -0.75 4.18 4.09 2rioA1 ILE 388 HB -0.07 0.09 0.16 -0.04 1.89 2.02 2rioA1 ILE 388 HG12 0.01 0.13 0.06 -0.04 1.49 1.65 2rioA1 ILE 388 HG13 0.03 0.00 0.05 -0.04 1.21 1.25 2rioA1 ILE 388 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 2rioA1 ILE 388 HD13 -0.00 -0.05 0.01 -0.04 0.88 0.80 2rioA1 ALA 389 H -0.19 0.54 -0.06 -0.55 8.40 8.14 2rioA1 ALA 389 HA -0.49 0.05 0.36 -0.75 4.34 3.50 2rioA1 ALA 389 HB3 -0.40 0.04 0.01 -0.04 1.41 1.01 2rioA1 GLU 390 H -0.02 0.18 -0.67 -0.55 8.60 7.54 2rioA1 GLU 390 HA 0.10 0.07 0.46 -0.75 4.29 4.16 2rioA1 GLU 390 HB2 0.02 0.16 0.13 -0.04 2.09 2.35 2rioA1 GLU 390 HB3 0.04 0.01 -0.08 -0.04 1.99 1.92 2rioA1 GLU 390 HG2 0.06 0.00 0.02 -0.04 2.34 2.39 2rioA1 GLU 390 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 2rioA1 LEU 391 H 0.02 0.33 -0.07 -0.55 8.37 8.11 2rioA1 LEU 391 HA 0.09 0.06 0.70 -0.75 4.35 4.43 2rioA1 LEU 391 HB2 0.03 0.09 0.17 -0.04 1.64 1.90 2rioA1 LEU 391 HB3 0.14 -0.03 0.05 -0.04 1.64 1.76 2rioA1 LEU 391 HG 0.04 0.06 0.11 -0.04 1.64 1.82 2rioA1 LEU 391 HD13 0.06 -0.03 0.03 -0.04 0.93 0.95 2rioA1 LEU 391 HD23 0.06 -0.01 0.05 -0.04 0.89 0.95 2rioA1 MET 392 H 0.01 0.36 -0.37 -0.55 8.47 7.92 2rioA1 MET 392 HA -0.36 0.13 0.64 -0.75 4.52 4.18 2rioA1 MET 392 HB2 0.16 0.03 -0.02 -0.04 2.15 2.28 2rioA1 MET 392 HB3 0.04 -0.09 0.12 -0.04 2.03 2.06 2rioA1 MET 392 HG2 -1.15 -0.00 -0.12 -0.04 2.63 1.32 2rioA1 MET 392 HG3 -0.20 0.15 -0.07 -0.04 2.56 2.40 2rioA1 MET 392 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 2rioA1 GLY 393 H 0.17 0.44 -0.44 -0.55 8.43 8.06 2rioA1 GLY 393 HA2 0.25 -0.03 0.62 -0.51 4.01 4.33 2rioA1 GLY 393 HA3 0.35 0.14 0.18 -0.51 4.01 4.17 2rioA1 PRO 394 HA 0.16 0.16 0.38 -0.51 4.44 4.63 2rioA1 PRO 394 HB2 0.05 0.15 -0.01 -0.04 2.28 2.43 2rioA1 PRO 394 HB3 0.09 0.08 0.09 -0.04 2.02 2.23 2rioA1 PRO 394 HG2 0.08 -0.15 -0.05 -0.04 2.03 1.87 2rioA1 PRO 394 HG3 0.07 0.08 0.05 -0.04 2.03 2.19 2rioA1 PRO 394 HD2 0.11 -0.01 0.22 -0.04 3.68 3.96 2rioA1 PRO 394 HD3 0.09 0.18 0.30 -0.04 3.65 4.18 2rioA1 VAL 395 H -0.17 0.22 0.15 -0.55 8.24 7.90 2rioA1 VAL 395 HA -0.03 0.05 0.83 -0.75 4.13 4.23 2rioA1 VAL 395 HB -0.30 0.02 0.12 -0.04 2.12 1.91 2rioA1 VAL 395 HG13 -0.24 0.02 -0.04 -0.04 0.97 0.67 2rioA1 VAL 395 HG23 -1.15 0.03 0.09 -0.04 0.95 -0.11 2rioA1 PRO 396 HA 0.08 0.07 0.43 -0.51 4.44 4.50 2rioA1 PRO 396 HB2 0.07 -0.01 -0.11 -0.04 2.28 2.19 2rioA1 PRO 396 HB3 0.06 0.09 0.08 -0.04 2.02 2.20 2rioA1 PRO 396 HG2 0.04 -0.05 0.10 -0.04 2.03 2.08 2rioA1 PRO 396 HG3 0.02 0.07 0.09 -0.04 2.03 2.18 2rioA1 PRO 396 HD2 0.03 0.08 0.21 -0.04 3.68 3.95 2rioA1 PRO 396 HD3 0.01 0.18 0.31 -0.04 3.65 4.10 2rioA1 ASP 397 H 0.09 0.20 0.03 -0.55 8.40 8.18 2rioA1 ASP 397 HA 0.18 -0.03 0.21 -0.75 4.63 4.24 2rioA1 ASP 397 HB2 0.10 0.06 0.11 -0.04 2.71 2.94 2rioA1 ASP 397 HB3 0.12 0.05 0.02 -0.04 2.70 2.85 2rioA1 GLY 398 H 0.16 0.38 -0.05 -0.55 8.43 8.37 2rioA1 GLY 398 HA2 0.18 0.02 0.29 -0.51 4.01 3.99 2rioA1 GLY 398 HA3 0.18 0.17 -0.20 -0.51 4.01 3.64 2rioA1 PHE 399 H 0.34 0.30 -0.30 -0.55 8.34 8.13 2rioA1 PHE 399 HA 0.26 0.19 0.32 -0.75 4.62 4.64 2rioA1 PHE 399 HB2 -0.03 0.04 0.02 -0.04 3.15 3.14 2rioA1 PHE 399 HB3 0.14 -0.02 0.14 -0.04 3.06 3.28 2rioA1 PHE 399 HD2 0.21 0.08 -0.10 -0.04 7.28 7.43 2rioA1 PHE 399 HE2 0.24 0.01 -0.16 -0.04 7.38 7.43 2rioA1 PHE 399 HZ 0.26 0.11 -0.04 -0.04 7.32 7.61 2rioA1 TYR 400 H 0.51 0.51 -0.19 -0.55 8.29 8.57 2rioA1 TYR 400 HA 0.34 0.01 0.30 -0.75 4.56 4.46 2rioA1 TYR 400 HB2 0.23 0.03 0.06 -0.04 3.06 3.33 2rioA1 TYR 400 HB3 0.18 0.08 0.13 -0.04 2.98 3.33 2rioA1 TYR 400 HD2 0.15 0.02 -0.05 -0.04 7.15 7.23 2rioA1 TYR 400 HE2 0.11 0.02 -0.15 -0.04 6.85 6.78 2rioA1 ASP 401 H 0.31 0.63 -0.01 -0.55 8.40 8.78 2rioA1 ASP 401 HA 0.02 -0.11 0.46 -0.75 4.63 4.24 2rioA1 ASP 401 HB2 0.15 0.17 0.12 -0.04 2.71 3.11 2rioA1 ASP 401 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 2rioA1 TYR 402 H 0.21 0.51 -0.47 -0.55 8.29 7.99 2rioA1 TYR 402 HA -0.09 0.01 0.36 -0.75 4.56 4.09 2rioA1 TYR 402 HB2 -0.04 0.16 0.14 -0.04 3.06 3.28 2rioA1 TYR 402 HB3 -0.21 0.16 0.18 -0.04 2.98 3.06 2rioA1 TYR 402 HD2 -0.66 0.07 -0.04 -0.04 7.15 6.47 2rioA1 TYR 402 HE2 -0.18 -0.03 -0.07 -0.04 6.85 6.53 2rioA1 PHE 403 H 0.29 0.42 -0.05 -0.55 8.34 8.45 2rioA1 PHE 403 HA 0.11 0.14 0.76 -0.75 4.62 4.87 2rioA1 PHE 403 HB2 -0.03 0.08 0.16 -0.04 3.15 3.31 2rioA1 PHE 403 HB3 0.10 -0.07 0.04 -0.04 3.06 3.09 2rioA1 PHE 403 HD2 0.01 0.13 0.05 -0.04 7.28 7.43 2rioA1 PHE 403 HE2 -0.53 -0.01 -0.05 -0.04 7.38 6.76 2rioA1 PHE 403 HZ 0.19 0.03 -0.04 -0.04 7.32 7.46 2rioA1 THR 404 H -0.08 0.52 -0.06 -0.55 8.28 8.11 2rioA1 THR 404 HA -0.02 0.09 0.23 -0.75 4.39 3.94 2rioA1 THR 404 HB -0.26 0.14 0.12 -0.04 4.32 4.28 2rioA1 THR 404 HG23 -0.04 -0.03 -0.14 -0.04 1.22 0.97 2rioA1 LYS 405 H -0.11 0.79 -0.05 -0.55 8.42 8.50 2rioA1 LYS 405 HA -0.11 -0.07 0.68 -0.75 4.32 4.07 2rioA1 LYS 405 HB2 -0.09 -0.10 0.13 -0.04 1.87 1.77 2rioA1 LYS 405 HB3 -0.18 0.22 0.15 -0.04 1.79 1.94 2rioA1 LYS 405 HG2 -0.25 0.08 -0.36 -0.04 1.46 0.88 2rioA1 LYS 405 HG3 -0.15 -0.07 0.03 -0.04 1.46 1.23 2rioA1 LYS 405 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.53 2rioA1 LYS 405 HD3 -0.20 0.04 -0.01 -0.04 1.68 1.47 2rioA1 LYS 405 HE2 -0.12 0.00 0.00 -0.04 2.99 2.83 2rioA1 LYS 405 HE3 -0.09 -0.04 0.03 -0.04 2.99 2.85 2rioA1 ARG 406 H -0.27 0.24 -0.33 -0.55 8.46 7.55 2rioA1 ARG 406 HA -0.51 0.09 0.64 -0.75 4.34 3.82 2rioA1 ARG 406 HB2 -0.44 0.10 0.17 -0.04 1.90 1.70 2rioA1 ARG 406 HB3 -1.15 -0.05 0.08 -0.04 1.80 0.64 2rioA1 ARG 406 HG2 -0.61 -0.00 0.08 -0.04 1.67 1.09 2rioA1 ARG 406 HG3 -0.52 -0.07 0.03 -0.04 1.67 1.07 2rioA1 ARG 406 HD2 -0.68 -0.01 0.06 -0.04 3.22 2.54 2rioA1 ARG 406 HD3 -1.12 0.06 -0.04 -0.04 3.22 2.08 2rioA1 PHE 407 H -0.07 0.27 -0.10 -0.55 8.34 7.90 2rioA1 PHE 407 HA -0.07 0.24 0.78 -0.75 4.62 4.82 2rioA1 PHE 407 HB2 0.01 -0.05 0.18 -0.04 3.15 3.26 2rioA1 PHE 407 HB3 -0.01 -0.06 0.11 -0.04 3.06 3.06 2rioA1 PHE 407 HD2 0.06 0.19 0.03 -0.04 7.28 7.52 2rioA1 PHE 407 HE2 0.14 0.03 0.00 -0.04 7.38 7.51 2rioA1 PHE 407 HZ 0.24 0.22 0.13 -0.04 7.32 7.87 2rioA1 PRO 408 HA -0.01 0.02 0.48 -0.51 4.44 4.42 2rioA1 PRO 408 HB2 -0.04 0.02 -0.28 -0.04 2.28 1.93 2rioA1 PRO 408 HB3 -0.05 -0.07 0.02 -0.04 2.02 1.87 2rioA1 PRO 408 HG2 -0.08 0.02 -0.04 -0.04 2.03 1.89 2rioA1 PRO 408 HG3 -0.09 0.07 -0.01 -0.04 2.03 1.96 2rioA1 PRO 408 HD2 -0.11 0.23 0.02 -0.04 3.68 3.78 2rioA1 PRO 408 HD3 -0.14 0.31 -0.31 -0.04 3.65 3.48 2rioA1 ASN 409 H -0.04 0.27 -0.29 -0.55 8.53 7.92 2rioA1 ASN 409 HA -0.02 0.12 0.85 -0.75 4.76 4.96 2rioA1 ASN 409 HB2 -0.25 0.17 0.07 -0.04 2.88 2.83 2rioA1 ASN 409 HB3 -0.49 -0.09 -0.05 -0.04 2.79 2.13 2rioA1 ASN 409 HD21 -0.61 -0.07 0.02 -0.04 7.03 6.33 2rioA1 ASN 409 HD22 -0.80 0.57 0.13 -0.04 7.74 7.61 2rioA1 LEU 410 H 0.08 0.58 -0.14 -0.55 8.37 8.35 2rioA1 LEU 410 HA 0.09 0.02 0.28 -0.75 4.35 3.98 2rioA1 LEU 410 HB2 0.12 0.09 0.13 -0.04 1.64 1.93 2rioA1 LEU 410 HB3 0.08 0.04 0.16 -0.04 1.64 1.88 2rioA1 LEU 410 HG 0.06 -0.04 -0.20 -0.04 1.64 1.42 2rioA1 LEU 410 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 2rioA1 LEU 410 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 2rioA1 LEU 411 H 0.10 0.17 -0.13 -0.55 8.37 7.96 2rioA1 LEU 411 HA 0.21 0.08 0.19 -0.75 4.35 4.08 2rioA1 LEU 411 HB2 0.28 0.02 0.03 -0.04 1.64 1.92 2rioA1 LEU 411 HB3 0.13 0.01 0.05 -0.04 1.64 1.78 2rioA1 LEU 411 HG 0.22 0.01 -0.06 -0.04 1.64 1.77 2rioA1 LEU 411 HD13 -0.27 0.01 -0.27 -0.04 0.93 0.36 2rioA1 LEU 411 HD23 0.36 0.00 0.00 -0.04 0.89 1.22 2rioA1 ILE 412 H 0.09 0.13 -0.18 -0.55 8.25 7.74 2rioA1 ILE 412 HA 0.07 0.03 0.38 -0.75 4.18 3.90 2rioA1 ILE 412 HB 0.05 -0.01 -0.00 -0.04 1.89 1.88 2rioA1 ILE 412 HG12 0.13 0.11 -0.05 -0.04 1.49 1.64 2rioA1 ILE 412 HG13 0.15 -0.01 -0.06 -0.04 1.21 1.24 2rioA1 ILE 412 HG23 0.25 0.02 -0.06 -0.04 0.93 1.10 2rioA1 ILE 412 HD13 -0.03 -0.01 0.04 -0.04 0.88 0.83 2rioA1 GLY 413 H 0.26 0.63 -0.19 -0.55 8.43 8.59 2rioA1 GLY 413 HA2 0.17 0.00 0.43 -0.51 4.01 4.10 2rioA1 GLY 413 HA3 0.33 0.10 0.29 -0.51 4.01 4.22 2rioA1 VAL 414 H 0.18 0.63 -0.08 -0.55 8.24 8.42 2rioA1 VAL 414 HA 0.12 -0.03 0.46 -0.75 4.13 3.93 2rioA1 VAL 414 HB 0.22 0.17 0.15 -0.04 2.12 2.62 2rioA1 VAL 414 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.85 2rioA1 VAL 414 HG23 0.15 -0.01 0.01 -0.04 0.95 1.06 2rioA1 TYR 415 H 0.36 0.62 -0.00 -0.55 8.29 8.71 2rioA1 TYR 415 HA 0.38 -0.02 0.41 -0.75 4.56 4.58 2rioA1 TYR 415 HB2 -0.08 0.01 0.07 -0.04 3.06 3.02 2rioA1 TYR 415 HB3 -0.06 0.04 0.16 -0.04 2.98 3.08 2rioA1 TYR 415 HD2 -0.28 -0.01 -0.06 -0.04 7.15 6.76 2rioA1 TYR 415 HE2 -0.15 0.05 -0.04 -0.04 6.85 6.68 2rioA1 MET 416 H 0.12 0.81 -0.08 -0.55 8.47 8.77 2rioA1 MET 416 HA -0.17 0.01 0.47 -0.75 4.52 4.07 2rioA1 MET 416 HB2 -0.07 0.10 0.18 -0.04 2.15 2.32 2rioA1 MET 416 HB3 -0.10 -0.05 0.02 -0.04 2.03 1.85 2rioA1 MET 416 HG2 0.02 -0.03 0.03 -0.04 2.63 2.61 2rioA1 MET 416 HG3 0.12 0.04 0.06 -0.04 2.56 2.74 2rioA1 MET 416 HE3 -0.38 0.00 -0.07 -0.04 2.10 1.61 2rioA1 ILE 417 H -0.12 0.55 -0.06 -0.55 8.25 8.06 2rioA1 ILE 417 HA -0.24 -0.00 0.40 -0.75 4.18 3.59 2rioA1 ILE 417 HB -0.59 0.06 0.16 -0.04 1.89 1.48 2rioA1 ILE 417 HG12 -0.28 -0.01 0.01 -0.04 1.49 1.16 2rioA1 ILE 417 HG13 -0.20 0.12 0.13 -0.04 1.21 1.22 2rioA1 ILE 417 HG23 -1.22 -0.04 -0.19 -0.04 0.93 -0.56 2rioA1 ILE 417 HD13 -0.27 -0.04 0.01 -0.04 0.88 0.54 2rioA1 VAL 418 H -0.02 0.82 -0.08 -0.55 8.24 8.42 2rioA1 VAL 418 HA 0.12 -0.06 0.34 -0.75 4.13 3.77 2rioA1 VAL 418 HB 0.25 0.13 0.07 -0.04 2.12 2.53 2rioA1 VAL 418 HG13 0.19 -0.02 -0.24 -0.04 0.97 0.86 2rioA1 VAL 418 HG23 0.13 0.03 -0.04 -0.04 0.95 1.03 2rioA1 LYS 419 H -0.20 0.73 -0.09 -0.55 8.42 8.31 2rioA1 LYS 419 HA -0.08 -0.02 0.39 -0.75 4.32 3.86 2rioA1 LYS 419 HB2 -0.65 0.07 0.09 -0.04 1.87 1.34 2rioA1 LYS 419 HB3 -0.26 0.08 0.11 -0.04 1.79 1.67 2rioA1 LYS 419 HG2 -0.05 -0.03 -0.09 -0.04 1.46 1.26 2rioA1 LYS 419 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.26 2rioA1 LYS 419 HD2 -0.16 0.00 -0.04 -0.04 1.69 1.45 2rioA1 LYS 419 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2rioA1 LYS 419 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2rioA1 LYS 419 HE3 0.09 -0.01 -0.04 -0.04 2.99 2.99 2rioA1 GLU 420 H -0.10 0.57 -0.13 -0.55 8.60 8.39 2rioA1 GLU 420 HA -0.03 0.05 0.57 -0.75 4.29 4.13 2rioA1 GLU 420 HB2 -0.08 0.04 0.10 -0.04 2.09 2.11 2rioA1 GLU 420 HB3 -0.09 0.07 0.15 -0.04 1.99 2.08 2rioA1 GLU 420 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 2rioA1 GLU 420 HG3 -0.03 -0.04 -0.08 -0.04 2.34 2.15 2rioA1 ASN 421 H -0.02 0.39 -0.15 -0.55 8.53 8.20 2rioA1 ASN 421 HA 0.01 0.18 0.54 -0.75 4.76 4.73 2rioA1 ASN 421 HB2 0.03 0.08 -0.01 -0.04 2.88 2.94 2rioA1 ASN 421 HB3 0.05 -0.12 0.06 -0.04 2.79 2.74 2rioA1 ASN 421 HD21 -0.12 -0.05 -0.00 -0.04 7.03 6.81 2rioA1 ASN 421 HD22 -0.17 0.42 0.14 -0.04 7.74 8.09 2rioA1 LEU 422 H 0.05 0.79 0.06 -0.55 8.37 8.72 2rioA1 LEU 422 HA 0.07 0.15 1.02 -0.75 4.35 4.83 2rioA1 LEU 422 HB2 0.12 0.08 0.10 -0.04 1.64 1.90 2rioA1 LEU 422 HB3 0.09 -0.14 0.23 -0.04 1.64 1.79 2rioA1 LEU 422 HG 0.14 0.04 -0.29 -0.04 1.64 1.48 2rioA1 LEU 422 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.92 2rioA1 LEU 422 HD23 0.05 -0.01 0.07 -0.04 0.89 0.97 2rioA1 SER 423 H 0.08 0.27 -0.12 -0.55 8.46 8.14 2rioA1 SER 423 HA 0.17 0.11 0.47 -0.75 4.49 4.49 2rioA1 SER 423 HB2 0.33 -0.02 0.14 -0.04 3.95 4.36 2rioA1 SER 423 HB3 0.11 0.22 0.17 -0.04 3.93 4.39 2rioA1 ASP 424 H 0.09 0.01 -0.52 -0.55 8.40 7.43 2rioA1 ASP 424 HA 0.07 0.15 0.48 -0.75 4.63 4.58 2rioA1 ASP 424 HB2 0.04 -0.02 -0.02 -0.04 2.71 2.67 2rioA1 ASP 424 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 2rioA1 ASP 425 H 0.09 0.34 -0.22 -0.55 8.40 8.06 2rioA1 ASP 425 HA 0.05 0.04 0.57 -0.75 4.63 4.54 2rioA1 ASP 425 HB2 0.06 0.06 0.17 -0.04 2.71 2.96 2rioA1 ASP 425 HB3 0.09 0.04 0.17 -0.04 2.70 2.96 2rioA1 GLN 426 H 0.05 0.15 0.21 -0.55 8.47 8.33 2rioA1 GLN 426 HA 0.06 0.15 0.26 -0.75 4.36 4.08 2rioA1 GLN 426 HB2 0.03 -0.05 0.16 -0.04 2.15 2.25 2rioA1 GLN 426 HB3 0.03 0.03 -0.04 -0.04 2.02 2.01 2rioA1 GLN 426 HG2 0.03 0.03 0.04 -0.04 2.40 2.46 2rioA1 GLN 426 HG3 0.03 0.08 0.06 -0.04 2.39 2.52 2rioA1 GLN 426 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2rioA1 GLN 426 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 2rioA1 ILE 427 H 0.07 -0.00 -0.19 -0.55 8.25 7.58 2rioA1 ILE 427 HA 0.08 0.17 0.57 -0.75 4.18 4.25 2rioA1 ILE 427 HB 0.06 -0.06 0.10 -0.04 1.89 1.95 2rioA1 ILE 427 HG12 0.05 0.05 -0.00 -0.04 1.49 1.55 2rioA1 ILE 427 HG13 0.04 -0.06 -0.04 -0.04 1.21 1.10 2rioA1 ILE 427 HG23 0.12 0.02 -0.12 -0.04 0.93 0.91 2rioA1 ILE 427 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 2rioA1 LEU 428 H 0.13 0.02 -0.11 -0.55 8.37 7.86 2rioA1 LEU 428 HA 0.43 0.06 0.35 -0.75 4.35 4.43 2rioA1 LEU 428 HB2 0.15 0.13 0.06 -0.04 1.64 1.94 2rioA1 LEU 428 HB3 0.26 0.03 0.02 -0.04 1.64 1.91 2rioA1 LEU 428 HG 0.04 -0.10 0.00 -0.04 1.64 1.55 2rioA1 LEU 428 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 2rioA1 LEU 428 HD23 -0.13 0.01 -0.19 -0.04 0.89 0.55 2rioA1 ARG 429 H 0.17 0.56 -0.23 -0.55 8.46 8.41 2rioA1 ARG 429 HA 0.24 0.04 0.37 -0.75 4.34 4.24 2rioA1 ARG 429 HB2 0.14 0.05 -0.11 -0.04 1.90 1.94 2rioA1 ARG 429 HB3 0.23 -0.03 -0.18 -0.04 1.80 1.78 2rioA1 ARG 429 HG2 0.27 0.13 -0.08 -0.04 1.67 1.94 2rioA1 ARG 429 HG3 0.14 0.27 -0.35 -0.04 1.67 1.69 2rioA1 ARG 429 HD2 0.08 -0.05 -0.15 -0.04 3.22 3.06 2rioA1 ARG 429 HD3 0.11 -0.05 -0.08 -0.04 3.22 3.16 2rioA1 GLU 430 H 0.11 0.32 -0.43 -0.55 8.60 8.06 2rioA1 GLU 430 HA -0.03 0.04 0.32 -0.75 4.29 3.86 2rioA1 GLU 430 HB2 -0.21 0.10 0.09 -0.04 2.09 2.03 2rioA1 GLU 430 HB3 -0.30 -0.03 -0.01 -0.04 1.99 1.61 2rioA1 GLU 430 HG2 0.01 0.17 0.12 -0.04 2.34 2.59 2rioA1 GLU 430 HG3 -0.07 -0.06 0.06 -0.04 2.34 2.23 2rioA1 PHE 431 H 0.20 0.19 -0.23 -0.55 8.34 7.96 2rioA1 PHE 431 HA -0.38 0.07 0.47 -0.75 4.62 4.03 2rioA1 PHE 431 HB2 0.19 0.17 0.12 -0.04 3.15 3.59 2rioA1 PHE 431 HB3 -0.36 -0.02 -0.03 -0.04 3.06 2.61 2rioA1 PHE 431 HD2 -0.28 0.04 0.01 -0.04 7.28 7.01 2rioA1 PHE 431 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 2rioA1 PHE 431 HZ -0.03 -0.03 -0.15 -0.04 7.32 7.07 2rioA1 LEU 432 H 0.13 0.25 -0.13 -0.55 8.37 8.07 2rioA1 LEU 432 HA 0.20 0.09 0.42 -0.75 4.35 4.30 2rioA1 LEU 432 HB2 -0.23 -0.01 0.11 -0.04 1.64 1.48 2rioA1 LEU 432 HB3 -1.18 0.01 -0.05 -0.04 1.64 0.38 2rioA1 LEU 432 HG -0.23 -0.00 -0.02 -0.04 1.64 1.35 2rioA1 LEU 432 HD13 0.29 0.02 -0.11 -0.04 0.93 1.10 2rioA1 LEU 432 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.63 2rioA1 TYR 433 H 0.02 0.72 -0.05 -0.55 8.29 8.43 2rioA1 TYR 433 HA 0.11 0.16 0.69 -0.75 4.56 4.76 2rioA1 TYR 433 HB2 0.05 0.06 0.02 -0.04 3.06 3.15 2rioA1 TYR 433 HB3 0.05 -0.07 0.12 -0.04 2.98 3.05 2rioA1 TYR 433 HD2 0.08 0.00 -0.02 -0.04 7.15 7.18 2rioA1 TYR 433 HE2 0.07 0.07 0.01 -0.04 6.85 6.96 2rioA1 SER 434 H 0.01 0.32 -0.37 -0.55 8.46 7.87 2rioA1 SER 434 HA 0.03 0.15 0.70 -0.75 4.49 4.62 2rioA1 SER 434 HB2 -0.08 -0.10 0.06 -0.04 3.95 3.79 2rioA1 SER 434 HB3 -0.09 0.05 0.08 -0.04 3.93 3.94