============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 17 1.000 49.004 43.114 64.866 -99.200 -91.000 HIS 26 0.900 43.784 44.791 50.356 -99.200 -91.000 TYR 28 0.840 52.405 43.855 54.580 -99.200 -91.000 TYR 31 0.840 49.843 50.354 59.413 -99.200 -91.000 TYR 41 0.840 58.336 65.452 54.492 -99.200 -91.000 HIS 43 0.900 61.613 69.836 54.333 -99.200 -91.000 PHE 68 1.000 56.865 57.563 67.612 -99.200 -91.000 PHE 91 1.000 60.218 31.186 69.431 -99.200 -91.000 PHE 106 1.000 52.258 23.889 63.445 -99.200 -91.000 HIS 126 0.900 62.637 15.732 55.359 -99.200 -91.000 HIS 127 0.900 61.568 24.035 54.746 -99.200 -91.000 TYR 134 0.840 69.773 20.117 61.246 -99.200 -91.000 PHE 135 1.000 64.544 28.247 66.496 -99.200 -91.000 PHE 138 1.000 68.867 25.102 59.330 -99.200 -91.000 TYR 165 0.840 78.477 19.560 36.637 -99.200 -91.000 PHE 173 1.000 82.878 32.899 49.859 -99.200 -91.000 HIS 189 0.900 77.942 20.329 31.668 -99.200 -91.000 PHE 192 1.000 70.192 23.994 32.022 -99.200 -91.000 HIS 204 0.900 67.787 15.578 39.959 -99.200 -91.000 HIS 214 0.900 78.950 10.624 54.709 -99.200 -91.000 PHE 215 1.000 79.468 20.720 52.162 -99.200 -91.000 PHE 227 1.000 70.187 20.352 47.660 -99.200 -91.000 TYR 242 0.840 83.454 23.065 61.654 -99.200 -91.000 HIS 244 0.900 73.967 19.537 61.321 -99.200 -91.000 TYR 257 0.840 77.531 30.317 36.034 -99.200 -91.000 TYR 258 0.840 79.837 33.919 33.171 -99.200 -91.000 TYR 263 0.840 69.343 39.086 40.800 -99.200 -91.000 PHE 264 1.000 70.366 34.738 42.678 -99.200 -91.000 PHE 270 1.000 77.346 46.409 41.319 -99.200 -91.000 HIS 277 0.900 75.910 53.711 33.094 -99.200 -91.000 PHE 283 1.000 72.911 47.870 26.270 -99.200 -91.000 TYR 288 0.840 65.933 34.811 34.501 -99.200 -91.000 PHE 312 1.000 80.378 45.413 36.020 -99.200 -91.000 TYR 314 0.840 77.321 43.193 26.047 -99.200 -91.000 TRP 317 1.040 78.956 51.852 34.928 -99.200 -91.000 TRP6 317 1.020 78.094 50.899 36.895 -99.200 -91.000 TYR 319 0.840 85.109 42.640 36.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9icwA1 GLU 9 HA 0.02 0.00 0.17 -0.75 4.29 3.72 9icwA1 GLU 9 HB2 0.00 -0.01 0.02 -0.04 2.09 2.07 9icwA1 GLU 9 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 9icwA1 GLU 9 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 9icwA1 GLU 9 HG3 0.01 0.10 0.03 -0.04 2.34 2.44 9icwA1 THR 10 H 0.02 -0.24 0.24 -0.55 8.28 7.75 9icwA1 THR 10 HA 0.02 0.04 0.47 -0.75 4.39 4.17 9icwA1 THR 10 HB 0.01 0.12 -0.24 -0.04 4.32 4.17 9icwA1 THR 10 HG23 0.01 -0.00 -0.23 -0.04 1.22 0.96 9icwA1 LEU 11 H 0.02 0.01 0.23 -0.55 8.37 8.09 9icwA1 LEU 11 HA 0.04 0.22 0.94 -0.75 4.35 4.79 9icwA1 LEU 11 HB2 0.02 -0.03 0.07 -0.04 1.64 1.67 9icwA1 LEU 11 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 9icwA1 LEU 11 HG 0.00 0.20 -0.12 -0.04 1.64 1.68 9icwA1 LEU 11 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.65 9icwA1 LEU 11 HD23 -0.00 -0.04 0.11 -0.04 0.89 0.91 9icwA1 ASN 12 H 0.04 0.13 -0.09 -0.55 8.53 8.06 9icwA1 ASN 12 HA 0.08 0.20 0.89 -0.75 4.76 5.18 9icwA1 ASN 12 HB2 0.08 0.21 -0.03 -0.04 2.88 3.09 9icwA1 ASN 12 HB3 0.08 -0.15 0.14 -0.04 2.79 2.82 9icwA1 ASN 12 HD21 0.22 0.47 0.14 -0.04 7.03 7.81 9icwA1 ASN 12 HD22 0.16 0.33 0.06 -0.04 7.74 8.25 9icwA1 GLY 13 H 0.04 0.20 -0.42 -0.55 8.43 7.70 9icwA1 GLY 13 HA2 0.02 0.14 0.20 -0.51 4.01 3.85 9icwA1 GLY 13 HA3 0.04 0.15 0.18 -0.51 4.01 3.86 9icwA1 GLY 14 H 0.08 0.21 -0.10 -0.55 8.43 8.08 9icwA1 GLY 14 HA2 0.01 0.09 0.38 -0.51 4.01 3.99 9icwA1 GLY 14 HA3 0.15 0.12 0.26 -0.51 4.01 4.04 9icwA1 ILE 15 H -0.04 0.13 -0.30 -0.55 8.25 7.50 9icwA1 ILE 15 HA -0.42 -0.01 0.26 -0.75 4.18 3.26 9icwA1 ILE 15 HB -0.01 0.20 0.07 -0.04 1.89 2.11 9icwA1 ILE 15 HG12 -0.04 -0.05 -0.01 -0.04 1.49 1.35 9icwA1 ILE 15 HG13 -0.02 -0.05 -0.02 -0.04 1.21 1.09 9icwA1 ILE 15 HG23 -0.06 -0.01 -0.30 -0.04 0.93 0.52 9icwA1 ILE 15 HD13 0.09 0.02 0.01 -0.04 0.88 0.96 9icwA1 THR 16 H -0.04 0.68 -0.11 -0.55 8.28 8.27 9icwA1 THR 16 HA -0.03 -0.03 0.39 -0.75 4.39 3.97 9icwA1 THR 16 HB -0.00 -0.04 -0.01 -0.04 4.32 4.23 9icwA1 THR 16 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 9icwA1 ASP 17 H -0.08 0.33 -0.55 -0.55 8.40 7.55 9icwA1 ASP 17 HA -0.04 0.17 0.90 -0.75 4.63 4.91 9icwA1 ASP 17 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.75 9icwA1 ASP 17 HB3 -0.02 -0.07 0.03 -0.04 2.70 2.60 9icwA1 MET 18 H -0.23 0.89 0.12 -0.55 8.47 8.70 9icwA1 MET 18 HA -0.13 0.01 0.39 -0.75 4.52 4.03 9icwA1 MET 18 HB2 -0.29 -0.01 0.03 -0.04 2.15 1.84 9icwA1 MET 18 HB3 -0.49 0.16 0.09 -0.04 2.03 1.74 9icwA1 MET 18 HG2 -0.20 0.08 -0.54 -0.04 2.63 1.93 9icwA1 MET 18 HG3 -0.17 -0.10 -0.14 -0.04 2.56 2.10 9icwA1 MET 18 HE3 -0.27 0.02 -0.12 -0.04 2.10 1.69 9icwA1 LEU 19 H -0.15 0.57 -0.16 -0.55 8.37 8.09 9icwA1 LEU 19 HA -0.19 -0.09 0.30 -0.75 4.35 3.62 9icwA1 LEU 19 HB2 -0.05 0.20 0.11 -0.04 1.64 1.87 9icwA1 LEU 19 HB3 0.02 0.06 -0.02 -0.04 1.64 1.66 9icwA1 LEU 19 HG 0.15 -0.08 0.04 -0.04 1.64 1.71 9icwA1 LEU 19 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.84 9icwA1 LEU 19 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.68 9icwA1 THR 20 H -0.06 0.41 -0.48 -0.55 8.28 7.60 9icwA1 THR 20 HA 0.01 -0.04 0.55 -0.75 4.39 4.17 9icwA1 THR 20 HB 0.03 -0.08 0.10 -0.04 4.32 4.33 9icwA1 THR 20 HG23 0.00 0.17 0.06 -0.04 1.22 1.42 9icwA1 GLU 21 H -0.06 0.59 -0.02 -0.55 8.60 8.56 9icwA1 GLU 21 HA 0.01 0.03 0.34 -0.75 4.29 3.92 9icwA1 GLU 21 HB2 -0.09 0.12 0.20 -0.04 2.09 2.28 9icwA1 GLU 21 HB3 -0.04 -0.07 -0.02 -0.04 1.99 1.81 9icwA1 GLU 21 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 9icwA1 GLU 21 HG3 -0.04 0.08 -0.01 -0.04 2.34 2.33 9icwA1 LEU 22 H -0.18 0.68 -0.14 -0.55 8.37 8.17 9icwA1 LEU 22 HA -0.15 -0.02 0.35 -0.75 4.35 3.77 9icwA1 LEU 22 HB2 -0.62 0.15 0.14 -0.04 1.64 1.27 9icwA1 LEU 22 HB3 -1.72 -0.05 -0.06 -0.04 1.64 -0.24 9icwA1 LEU 22 HG -0.58 -0.06 -0.06 -0.04 1.64 0.90 9icwA1 LEU 22 HD13 -0.21 -0.03 -0.07 -0.04 0.93 0.58 9icwA1 LEU 22 HD23 -0.24 0.02 -0.19 -0.04 0.89 0.45 9icwA1 ALA 23 H -0.13 0.85 0.02 -0.55 8.40 8.59 9icwA1 ALA 23 HA 0.45 -0.09 0.41 -0.75 4.34 4.36 9icwA1 ALA 23 HB3 0.11 0.03 0.13 -0.04 1.41 1.64 9icwA1 ASN 24 H 0.13 0.75 -0.21 -0.55 8.53 8.65 9icwA1 ASN 24 HA 0.19 -0.03 0.28 -0.75 4.76 4.44 9icwA1 ASN 24 HB2 0.10 0.15 0.16 -0.04 2.88 3.25 9icwA1 ASN 24 HB3 0.10 -0.03 -0.07 -0.04 2.79 2.74 9icwA1 ASN 24 HD21 0.08 -0.05 -0.02 -0.04 7.03 7.00 9icwA1 ASN 24 HD22 0.07 0.00 -0.07 -0.04 7.74 7.70 9icwA1 PHE 25 H 0.26 0.57 -0.21 -0.55 8.34 8.41 9icwA1 PHE 25 HA 0.03 0.01 0.46 -0.75 4.62 4.35 9icwA1 PHE 25 HB2 0.01 0.04 0.10 -0.04 3.15 3.26 9icwA1 PHE 25 HB3 0.00 0.21 0.23 -0.04 3.06 3.46 9icwA1 PHE 25 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 9icwA1 PHE 25 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 9icwA1 PHE 25 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.25 9icwA1 GLU 26 H 0.27 0.56 -0.13 -0.55 8.60 8.75 9icwA1 GLU 26 HA -0.15 -0.11 0.36 -0.75 4.29 3.64 9icwA1 GLU 26 HB2 0.34 0.11 0.08 -0.04 2.09 2.58 9icwA1 GLU 26 HB3 0.15 -0.13 0.00 -0.04 1.99 1.98 9icwA1 GLU 26 HG2 0.45 0.22 -0.04 -0.04 2.34 2.94 9icwA1 GLU 26 HG3 0.38 -0.11 -0.11 -0.04 2.34 2.46 9icwA1 LYS 27 H 0.07 0.43 -0.19 -0.55 8.42 8.18 9icwA1 LYS 27 HA -0.22 -0.07 0.11 -0.75 4.32 3.38 9icwA1 LYS 27 HB2 -1.33 -0.11 -0.04 -0.04 1.87 0.35 9icwA1 LYS 27 HB3 -0.26 0.24 0.09 -0.04 1.79 1.82 9icwA1 LYS 27 HG2 -0.37 -0.02 -0.02 -0.04 1.46 1.01 9icwA1 LYS 27 HG3 -0.24 0.19 -0.19 -0.04 1.46 1.18 9icwA1 LYS 27 HD2 -0.31 0.00 -0.23 -0.04 1.69 1.12 9icwA1 LYS 27 HD3 -0.77 -0.08 -0.08 -0.04 1.68 0.71 9icwA1 LYS 27 HE2 -0.25 0.01 -0.06 -0.04 2.99 2.65 9icwA1 LYS 27 HE3 -0.16 0.02 -0.08 -0.04 2.99 2.73 9icwA1 ASN 28 H -0.12 0.59 -0.05 -0.55 8.53 8.41 9icwA1 ASN 28 HA -0.11 -0.02 0.50 -0.75 4.76 4.38 9icwA1 ASN 28 HB2 -0.03 0.10 0.07 -0.04 2.88 2.98 9icwA1 ASN 28 HB3 -0.03 -0.04 -0.11 -0.04 2.79 2.57 9icwA1 ASN 28 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 9icwA1 ASN 28 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 9icwA1 VAL 29 H -0.34 0.63 0.08 -0.55 8.24 8.06 9icwA1 VAL 29 HA -0.13 0.12 0.86 -0.75 4.13 4.23 9icwA1 VAL 29 HB -0.98 -0.02 0.14 -0.04 2.12 1.22 9icwA1 VAL 29 HG13 -0.06 -0.04 -0.16 -0.04 0.97 0.67 9icwA1 VAL 29 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.91 9icwA1 SER 30 H -0.54 0.24 0.17 -0.55 8.46 7.78 9icwA1 SER 30 HA -0.13 0.05 0.56 -0.75 4.49 4.22 9icwA1 SER 30 HB2 -0.11 -0.27 0.16 -0.04 3.95 3.70 9icwA1 SER 30 HB3 -0.08 -0.06 0.19 -0.04 3.93 3.94 9icwA1 GLN 31 H -0.06 0.05 0.15 -0.55 8.47 8.06 9icwA1 GLN 31 HA -0.10 0.60 1.22 -0.75 4.36 5.33 9icwA1 GLN 31 HB2 -0.06 0.11 -0.10 -0.04 2.15 2.05 9icwA1 GLN 31 HB3 -0.04 -0.09 0.10 -0.04 2.02 1.94 9icwA1 GLN 31 HG2 -0.06 -0.13 0.17 -0.04 2.40 2.34 9icwA1 GLN 31 HG3 -0.08 0.10 0.16 -0.04 2.39 2.54 9icwA1 GLN 31 HE21 -0.04 0.01 0.02 -0.04 6.97 6.92 9icwA1 GLN 31 HE22 -0.04 -0.06 0.04 -0.04 7.69 7.60 9icwA1 ALA 32 H -0.05 0.10 -0.26 -0.55 8.40 7.64 9icwA1 ALA 32 HA -0.01 0.11 0.79 -0.75 4.34 4.47 9icwA1 ALA 32 HB3 0.06 -0.02 0.12 -0.04 1.41 1.52 9icwA1 ILE 33 H -0.08 0.73 0.43 -0.55 8.25 8.78 9icwA1 ILE 33 HA 0.12 0.07 0.33 -0.75 4.18 3.95 9icwA1 ILE 33 HB -0.11 0.13 0.14 -0.04 1.89 2.02 9icwA1 ILE 33 HG12 -0.21 0.02 -0.02 -0.04 1.49 1.24 9icwA1 ILE 33 HG13 -0.15 -0.05 -0.26 -0.04 1.21 0.71 9icwA1 ILE 33 HG23 -0.31 0.04 0.16 -0.04 0.93 0.78 9icwA1 ILE 33 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 9icwA1 HIS 34 H -0.19 0.10 -0.23 -0.55 8.41 7.55 9icwA1 HIS 34 HA 0.03 0.15 0.42 -0.75 4.63 4.47 9icwA1 HIS 34 HB2 0.01 -0.06 0.06 -0.04 3.26 3.24 9icwA1 HIS 34 HB3 -0.01 0.05 -0.05 -0.04 3.20 3.15 9icwA1 HIS 34 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 9icwA1 HIS 34 HE1 0.01 0.05 -0.03 -0.04 7.75 7.73 9icwA1 LYS 35 H 0.11 0.10 -0.15 -0.55 8.42 7.93 9icwA1 LYS 35 HA -0.09 0.05 0.47 -0.75 4.32 4.00 9icwA1 LYS 35 HB2 0.10 0.01 0.18 -0.04 1.87 2.12 9icwA1 LYS 35 HB3 0.14 0.04 -0.04 -0.04 1.79 1.88 9icwA1 LYS 35 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 9icwA1 LYS 35 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 9icwA1 LYS 35 HD2 0.08 -0.03 0.04 -0.04 1.69 1.74 9icwA1 LYS 35 HD3 0.13 0.02 0.03 -0.04 1.68 1.82 9icwA1 LYS 35 HE2 0.09 -0.01 0.00 -0.04 2.99 3.03 9icwA1 LYS 35 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 9icwA1 TYR 36 H 0.21 1.01 -0.02 -0.55 8.29 8.94 9icwA1 TYR 36 HA 0.19 0.03 0.51 -0.75 4.56 4.53 9icwA1 TYR 36 HB2 0.05 -0.15 -0.02 -0.04 3.06 2.90 9icwA1 TYR 36 HB3 0.00 0.03 -0.04 -0.04 2.98 2.93 9icwA1 TYR 36 HD2 0.04 0.27 -0.02 -0.04 7.15 7.40 9icwA1 TYR 36 HE2 0.02 0.00 -0.13 -0.04 6.85 6.71 9icwA1 ASN 37 H 0.01 0.64 -0.26 -0.55 8.53 8.36 9icwA1 ASN 37 HA -0.47 0.03 0.43 -0.75 4.76 3.99 9icwA1 ASN 37 HB2 0.04 0.20 0.18 -0.04 2.88 3.26 9icwA1 ASN 37 HB3 -0.03 -0.05 -0.04 -0.04 2.79 2.64 9icwA1 ASN 37 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.03 9icwA1 ASN 37 HD22 0.09 -0.01 -0.03 -0.04 7.74 7.76 9icwA1 ALA 38 H -0.14 0.18 -0.63 -0.55 8.40 7.25 9icwA1 ALA 38 HA -0.13 0.05 0.56 -0.75 4.34 4.07 9icwA1 ALA 38 HB3 -0.28 0.06 0.21 -0.04 1.41 1.35 9icwA1 TYR 39 H -0.27 0.54 0.06 -0.55 8.29 8.06 9icwA1 TYR 39 HA -0.04 -0.04 0.40 -0.75 4.56 4.12 9icwA1 TYR 39 HB2 -0.06 0.09 0.20 -0.04 3.06 3.24 9icwA1 TYR 39 HB3 -0.03 0.15 0.10 -0.04 2.98 3.16 9icwA1 TYR 39 HD2 0.03 0.02 -0.06 -0.04 7.15 7.10 9icwA1 TYR 39 HE2 0.05 -0.04 -0.09 -0.04 6.85 6.73 9icwA1 ARG 40 H -0.15 0.31 -0.40 -0.55 8.46 7.67 9icwA1 ARG 40 HA -0.02 0.08 0.72 -0.75 4.34 4.37 9icwA1 ARG 40 HB2 -0.05 -0.00 0.04 -0.04 1.90 1.84 9icwA1 ARG 40 HB3 -0.10 0.00 0.04 -0.04 1.80 1.70 9icwA1 ARG 40 HG2 -0.52 0.17 0.12 -0.04 1.67 1.41 9icwA1 ARG 40 HG3 -0.18 0.10 0.07 -0.04 1.67 1.62 9icwA1 ARG 40 HD2 -0.14 -0.00 -0.03 -0.04 3.22 3.00 9icwA1 ARG 40 HD3 -0.10 -0.01 -0.00 -0.04 3.22 3.07 9icwA1 LYS 41 H -0.07 0.46 -0.03 -0.55 8.42 8.22 9icwA1 LYS 41 HA -0.02 0.08 0.54 -0.75 4.32 4.17 9icwA1 LYS 41 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.92 9icwA1 LYS 41 HB3 -0.04 0.06 0.17 -0.04 1.79 1.94 9icwA1 LYS 41 HG2 -0.03 0.01 -0.18 -0.04 1.46 1.23 9icwA1 LYS 41 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 9icwA1 LYS 41 HD2 -0.07 0.14 0.30 -0.04 1.69 2.03 9icwA1 LYS 41 HD3 -0.05 -0.01 0.11 -0.04 1.68 1.69 9icwA1 LYS 41 HE2 -0.04 -0.20 0.15 -0.04 2.99 2.86 9icwA1 LYS 41 HE3 -0.06 -0.05 0.10 -0.04 2.99 2.94 9icwA1 ALA 42 H -0.03 0.44 -0.25 -0.55 8.40 8.02 9icwA1 ALA 42 HA -0.02 0.08 0.32 -0.75 4.34 3.97 9icwA1 ALA 42 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 9icwA1 ALA 43 H 0.02 0.60 -0.01 -0.55 8.40 8.47 9icwA1 ALA 43 HA 0.01 -0.04 0.37 -0.75 4.34 3.92 9icwA1 ALA 43 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 9icwA1 SER 44 H 0.00 0.50 -0.41 -0.55 8.46 8.00 9icwA1 SER 44 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 9icwA1 SER 44 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 9icwA1 SER 44 HB3 -0.00 0.14 0.29 -0.04 3.93 4.31 9icwA1 VAL 45 H 0.00 0.63 -0.05 -0.55 8.24 8.27 9icwA1 VAL 45 HA 0.03 0.05 0.68 -0.75 4.13 4.13 9icwA1 VAL 45 HB 0.01 -0.07 0.12 -0.04 2.12 2.14 9icwA1 VAL 45 HG13 -0.01 0.11 0.09 -0.04 0.97 1.12 9icwA1 VAL 45 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 9icwA1 ILE 46 H 0.01 0.61 -0.01 -0.55 8.25 8.31 9icwA1 ILE 46 HA 0.04 0.03 0.46 -0.75 4.18 3.95 9icwA1 ILE 46 HB 0.03 -0.06 0.10 -0.04 1.89 1.91 9icwA1 ILE 46 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.39 9icwA1 ILE 46 HG13 0.05 0.15 -0.53 -0.04 1.21 0.83 9icwA1 ILE 46 HG23 -0.01 0.05 -0.07 -0.04 0.93 0.86 9icwA1 ILE 46 HD13 0.03 0.02 -0.01 -0.04 0.88 0.87 9icwA1 ALA 47 H 0.04 0.46 -0.37 -0.55 8.40 7.99 9icwA1 ALA 47 HA 0.04 -0.07 0.33 -0.75 4.34 3.90 9icwA1 ALA 47 HB3 0.03 0.09 0.10 -0.04 1.41 1.59 9icwA1 LYS 48 H 0.06 0.29 -0.14 -0.55 8.42 8.07 9icwA1 LYS 48 HA 0.03 0.03 0.48 -0.75 4.32 4.10 9icwA1 LYS 48 HB2 0.06 0.07 0.15 -0.04 1.87 2.11 9icwA1 LYS 48 HB3 0.04 -0.07 0.04 -0.04 1.79 1.77 9icwA1 LYS 48 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 9icwA1 LYS 48 HG3 0.03 0.11 0.08 -0.04 1.46 1.63 9icwA1 LYS 48 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 9icwA1 LYS 48 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 9icwA1 LYS 48 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 9icwA1 LYS 48 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 9icwA1 TYR 49 H 0.18 0.25 -0.44 -0.55 8.29 7.73 9icwA1 TYR 49 HA -0.02 0.01 0.50 -0.75 4.56 4.30 9icwA1 TYR 49 HB2 0.02 0.08 0.16 -0.04 3.06 3.27 9icwA1 TYR 49 HB3 0.02 0.23 0.25 -0.04 2.98 3.43 9icwA1 TYR 49 HD2 0.05 0.07 -0.00 -0.04 7.15 7.22 9icwA1 TYR 49 HE2 0.12 -0.04 -0.19 -0.04 6.85 6.70 9icwA1 PRO 50 HA -0.32 0.10 0.40 -0.51 4.44 4.10 9icwA1 PRO 50 HB2 -1.25 -0.04 -0.05 -0.04 2.28 0.90 9icwA1 PRO 50 HB3 -0.38 0.02 0.15 -0.04 2.02 1.77 9icwA1 PRO 50 HG2 -0.50 -0.03 0.00 -0.04 2.03 1.46 9icwA1 PRO 50 HG3 -0.15 0.02 0.07 -0.04 2.03 1.92 9icwA1 PRO 50 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 9icwA1 PRO 50 HD3 -0.04 0.28 0.17 -0.04 3.65 4.02 9icwA1 HIS 51 H -1.24 0.13 -0.36 -0.55 8.41 6.39 9icwA1 HIS 51 HA -0.18 0.35 1.18 -0.75 4.63 5.22 9icwA1 HIS 51 HB2 -0.17 -0.02 -0.11 -0.04 3.26 2.92 9icwA1 HIS 51 HB3 -0.09 -0.10 0.15 -0.04 3.20 3.11 9icwA1 HIS 51 HD2 -0.40 -0.00 -0.14 -0.04 6.97 6.38 9icwA1 HIS 51 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.61 9icwA1 LYS 52 H 0.11 0.14 0.11 -0.55 8.42 8.22 9icwA1 LYS 52 HA 0.09 0.23 0.74 -0.75 4.32 4.63 9icwA1 LYS 52 HB2 0.06 -0.04 0.14 -0.04 1.87 1.98 9icwA1 LYS 52 HB3 0.07 -0.00 -0.03 -0.04 1.79 1.79 9icwA1 LYS 52 HG2 0.07 0.24 0.18 -0.04 1.46 1.90 9icwA1 LYS 52 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 9icwA1 LYS 52 HD2 0.04 -0.05 0.03 -0.04 1.69 1.67 9icwA1 LYS 52 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 9icwA1 LYS 52 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 9icwA1 LYS 52 HE3 0.06 0.11 0.11 -0.04 2.99 3.22 9icwA1 ILE 53 H 0.18 0.26 0.13 -0.55 8.25 8.27 9icwA1 ILE 53 HA 0.20 -0.02 0.45 -0.75 4.18 4.06 9icwA1 ILE 53 HB 0.13 0.02 0.16 -0.04 1.89 2.15 9icwA1 ILE 53 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.42 9icwA1 ILE 53 HG13 0.48 0.13 -0.07 -0.04 1.21 1.71 9icwA1 ILE 53 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 9icwA1 ILE 53 HD13 -0.02 0.00 0.02 -0.04 0.88 0.85 9icwA1 LYS 54 H 0.09 0.11 0.24 -0.55 8.42 8.30 9icwA1 LYS 54 HA 0.06 0.24 0.83 -0.75 4.32 4.70 9icwA1 LYS 54 HB2 0.05 0.05 0.12 -0.04 1.87 2.05 9icwA1 LYS 54 HB3 0.04 -0.05 0.06 -0.04 1.79 1.79 9icwA1 LYS 54 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 9icwA1 LYS 54 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 9icwA1 LYS 54 HD2 0.05 0.10 -0.11 -0.04 1.69 1.69 9icwA1 LYS 54 HD3 0.06 0.10 -0.25 -0.04 1.68 1.55 9icwA1 LYS 54 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 9icwA1 LYS 54 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 9icwA1 SER 55 H 0.05 0.16 0.01 -0.55 8.46 8.14 9icwA1 SER 55 HA 0.04 0.22 0.47 -0.75 4.49 4.47 9icwA1 SER 55 HB2 0.02 -0.15 0.11 -0.04 3.95 3.89 9icwA1 SER 55 HB3 0.03 0.28 -0.13 -0.04 3.93 4.06 9icwA1 GLY 56 H 0.03 0.23 0.12 -0.55 8.43 8.26 9icwA1 GLY 56 HA2 0.02 0.13 0.48 -0.51 4.01 4.13 9icwA1 GLY 56 HA3 0.02 0.16 0.37 -0.51 4.01 4.05 9icwA1 ALA 57 H 0.01 0.13 0.00 -0.55 8.40 8.00 9icwA1 ALA 57 HA -0.00 0.07 0.27 -0.75 4.34 3.93 9icwA1 ALA 57 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 9icwA1 GLU 58 H 0.01 -0.03 -0.71 -0.55 8.60 7.33 9icwA1 GLU 58 HA -0.00 0.11 0.38 -0.75 4.29 4.02 9icwA1 GLU 58 HB2 0.03 -0.04 0.02 -0.04 2.09 2.05 9icwA1 GLU 58 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 9icwA1 GLU 58 HG2 -0.01 0.08 -0.30 -0.04 2.34 2.07 9icwA1 GLU 58 HG3 0.04 0.04 0.01 -0.04 2.34 2.38 9icwA1 ALA 59 H -0.02 0.31 -0.08 -0.55 8.40 8.06 9icwA1 ALA 59 HA -0.17 0.08 0.43 -0.75 4.34 3.92 9icwA1 ALA 59 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.46 9icwA1 LYS 60 H -0.03 0.62 -0.05 -0.55 8.42 8.41 9icwA1 LYS 60 HA -0.03 0.01 0.22 -0.75 4.32 3.76 9icwA1 LYS 60 HB2 -0.01 -0.11 -0.09 -0.04 1.87 1.62 9icwA1 LYS 60 HB3 -0.02 0.10 -0.09 -0.04 1.79 1.74 9icwA1 LYS 60 HG2 -0.02 0.12 -0.07 -0.04 1.46 1.45 9icwA1 LYS 60 HG3 -0.01 0.01 -0.30 -0.04 1.46 1.11 9icwA1 LYS 60 HD2 -0.00 -0.09 -0.11 -0.04 1.69 1.44 9icwA1 LYS 60 HD3 -0.01 0.05 -0.08 -0.04 1.68 1.60 9icwA1 LYS 60 HE2 -0.01 -0.20 -0.25 -0.04 2.99 2.49 9icwA1 LYS 60 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 9icwA1 LYS 61 H -0.05 0.26 -0.71 -0.55 8.42 7.37 9icwA1 LYS 61 HA -0.03 -0.07 0.29 -0.75 4.32 3.77 9icwA1 LYS 61 HB2 -0.07 0.32 0.04 -0.04 1.87 2.13 9icwA1 LYS 61 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.68 9icwA1 LYS 61 HG2 -0.01 -0.11 0.05 -0.04 1.46 1.35 9icwA1 LYS 61 HG3 -0.02 0.22 0.13 -0.04 1.46 1.75 9icwA1 LYS 61 HD2 -0.00 0.07 0.07 -0.04 1.69 1.78 9icwA1 LYS 61 HD3 0.00 -0.05 0.02 -0.04 1.68 1.62 9icwA1 LYS 61 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.85 9icwA1 LYS 61 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 9icwA1 LEU 62 H -0.08 0.82 -0.45 -0.55 8.37 8.11 9icwA1 LEU 62 HA -0.06 0.12 0.87 -0.75 4.35 4.53 9icwA1 LEU 62 HB2 -0.14 0.47 0.19 -0.04 1.64 2.12 9icwA1 LEU 62 HB3 -0.08 -0.06 -0.11 -0.04 1.64 1.34 9icwA1 LEU 62 HG -0.10 -0.00 -0.02 -0.04 1.64 1.48 9icwA1 LEU 62 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.73 9icwA1 LEU 62 HD23 -0.47 -0.03 -0.02 -0.04 0.89 0.33 9icwA1 PRO 63 HA -0.02 0.06 0.50 -0.51 4.44 4.47 9icwA1 PRO 63 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.18 9icwA1 PRO 63 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 9icwA1 PRO 63 HG2 -0.01 0.03 0.12 -0.04 2.03 2.14 9icwA1 PRO 63 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 9icwA1 PRO 63 HD2 -0.03 0.11 0.28 -0.04 3.68 4.00 9icwA1 PRO 63 HD3 -0.02 0.25 0.21 -0.04 3.65 4.06 9icwA1 GLY 64 H -0.03 0.17 0.10 -0.55 8.43 8.13 9icwA1 GLY 64 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.76 9icwA1 GLY 64 HA3 -0.03 0.24 0.71 -0.51 4.01 4.42 9icwA1 VAL 65 H -0.04 0.36 -0.64 -0.55 8.24 7.38 9icwA1 VAL 65 HA -0.03 0.12 1.78 -0.75 4.13 5.24 9icwA1 VAL 65 HB -0.02 -0.13 -0.05 -0.04 2.12 1.88 9icwA1 VAL 65 HG13 -0.05 0.04 -0.32 -0.04 0.97 0.60 9icwA1 VAL 65 HG23 -0.03 0.03 -0.33 -0.04 0.95 0.58 9icwA1 GLY 66 H -0.03 0.10 0.16 -0.55 8.43 8.12 9icwA1 GLY 66 HA2 -0.02 0.31 0.71 -0.51 4.01 4.50 9icwA1 GLY 66 HA3 -0.03 -0.04 0.37 -0.51 4.01 3.80 9icwA1 THR 67 H -0.01 0.22 0.18 -0.55 8.28 8.13 9icwA1 THR 67 HA 0.00 0.12 0.55 -0.75 4.39 4.31 9icwA1 THR 67 HB -0.00 0.10 0.10 -0.04 4.32 4.48 9icwA1 THR 67 HG23 -0.01 0.01 0.14 -0.04 1.22 1.32 9icwA1 LYS 68 H -0.00 0.11 -0.05 -0.55 8.42 7.92 9icwA1 LYS 68 HA 0.03 0.19 0.62 -0.75 4.32 4.40 9icwA1 LYS 68 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 9icwA1 LYS 68 HB3 0.04 0.06 -0.01 -0.04 1.79 1.83 9icwA1 LYS 68 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 9icwA1 LYS 68 HG3 0.02 -0.04 -0.10 -0.04 1.46 1.29 9icwA1 LYS 68 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 9icwA1 LYS 68 HD3 0.01 0.04 -0.01 -0.04 1.68 1.69 9icwA1 LYS 68 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 9icwA1 LYS 68 HE3 -0.01 -0.11 0.05 -0.04 2.99 2.88 9icwA1 ILE 69 H 0.01 0.08 -0.21 -0.55 8.25 7.58 9icwA1 ILE 69 HA 0.10 0.13 0.49 -0.75 4.18 4.15 9icwA1 ILE 69 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 9icwA1 ILE 69 HG12 0.21 0.03 -0.01 -0.04 1.49 1.68 9icwA1 ILE 69 HG13 -0.01 -0.10 -0.03 -0.04 1.21 1.03 9icwA1 ILE 69 HG23 0.04 0.03 -0.23 -0.04 0.93 0.73 9icwA1 ILE 69 HD13 -0.06 0.02 -0.01 -0.04 0.88 0.79 9icwA1 ALA 70 H 0.01 0.38 -0.26 -0.55 8.40 7.98 9icwA1 ALA 70 HA 0.01 0.06 0.38 -0.75 4.34 4.04 9icwA1 ALA 70 HB3 0.00 0.04 0.03 -0.04 1.41 1.45 9icwA1 GLU 71 H 0.03 0.37 -0.49 -0.55 8.60 7.96 9icwA1 GLU 71 HA 0.03 0.01 0.40 -0.75 4.29 3.97 9icwA1 GLU 71 HB2 0.02 0.20 0.19 -0.04 2.09 2.46 9icwA1 GLU 71 HB3 0.04 0.20 0.11 -0.04 1.99 2.29 9icwA1 GLU 71 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 9icwA1 GLU 71 HG3 0.03 -0.04 0.10 -0.04 2.34 2.38 9icwA1 LYS 72 H 0.05 0.32 -0.29 -0.55 8.42 7.95 9icwA1 LYS 72 HA 0.06 0.00 0.55 -0.75 4.32 4.17 9icwA1 LYS 72 HB2 0.07 0.09 0.21 -0.04 1.87 2.20 9icwA1 LYS 72 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.76 9icwA1 LYS 72 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 9icwA1 LYS 72 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 9icwA1 LYS 72 HD2 0.14 -0.00 -0.02 -0.04 1.69 1.76 9icwA1 LYS 72 HD3 0.07 -0.06 -0.02 -0.04 1.68 1.63 9icwA1 LYS 72 HE2 0.06 -0.06 0.01 -0.04 2.99 2.96 9icwA1 LYS 72 HE3 0.08 0.59 0.08 -0.04 2.99 3.71 9icwA1 ILE 73 H 0.05 0.60 -0.13 -0.55 8.25 8.22 9icwA1 ILE 73 HA 0.08 0.03 0.36 -0.75 4.18 3.89 9icwA1 ILE 73 HB 0.04 0.04 0.10 -0.04 1.89 2.04 9icwA1 ILE 73 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 9icwA1 ILE 73 HG13 0.02 0.17 0.02 -0.04 1.21 1.38 9icwA1 ILE 73 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 9icwA1 ILE 73 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 9icwA1 ASP 74 H 0.06 0.43 -0.32 -0.55 8.40 8.02 9icwA1 ASP 74 HA 0.06 0.03 0.50 -0.75 4.63 4.47 9icwA1 ASP 74 HB2 0.04 0.13 0.21 -0.04 2.71 3.05 9icwA1 ASP 74 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 9icwA1 GLU 75 H 0.06 0.38 0.03 -0.55 8.60 8.53 9icwA1 GLU 75 HA 0.03 -0.01 0.38 -0.75 4.29 3.93 9icwA1 GLU 75 HB2 0.04 -0.02 0.19 -0.04 2.09 2.26 9icwA1 GLU 75 HB3 0.07 0.03 0.19 -0.04 1.99 2.24 9icwA1 GLU 75 HG2 0.04 0.31 -0.05 -0.04 2.34 2.60 9icwA1 GLU 75 HG3 0.02 -0.01 0.08 -0.04 2.34 2.39 9icwA1 PHE 76 H 0.22 0.38 -0.38 -0.55 8.34 8.00 9icwA1 PHE 76 HA -0.00 0.47 0.73 -0.75 4.62 5.06 9icwA1 PHE 76 HB2 -0.00 -0.13 -0.02 -0.04 3.15 2.95 9icwA1 PHE 76 HB3 0.01 0.02 0.11 -0.04 3.06 3.15 9icwA1 PHE 76 HD2 0.00 -0.01 -0.26 -0.04 7.28 6.97 9icwA1 PHE 76 HE2 0.01 -0.02 -0.14 -0.04 7.38 7.19 9icwA1 PHE 76 HZ 0.01 -0.06 -0.08 -0.04 7.32 7.14 9icwA1 LEU 77 H 0.21 0.60 0.01 -0.55 8.37 8.64 9icwA1 LEU 77 HA -0.03 -0.03 0.37 -0.75 4.35 3.91 9icwA1 LEU 77 HB2 0.10 0.09 0.20 -0.04 1.64 1.99 9icwA1 LEU 77 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.58 9icwA1 LEU 77 HG 0.10 0.01 -0.01 -0.04 1.64 1.70 9icwA1 LEU 77 HD13 0.26 -0.02 -0.05 -0.04 0.93 1.08 9icwA1 LEU 77 HD23 0.08 0.04 -0.37 -0.04 0.89 0.59 9icwA1 ALA 78 H 0.02 1.09 0.14 -0.55 8.40 9.10 9icwA1 ALA 78 HA -0.02 -0.05 0.35 -0.75 4.34 3.87 9icwA1 ALA 78 HB3 0.00 -0.07 0.04 -0.04 1.41 1.34 9icwA1 THR 79 H -0.09 0.64 -0.31 -0.55 8.28 7.97 9icwA1 THR 79 HA -0.09 0.10 0.85 -0.75 4.39 4.50 9icwA1 THR 79 HB -0.05 -0.05 0.06 -0.04 4.32 4.25 9icwA1 THR 79 HG23 -0.02 0.09 -0.05 -0.04 1.22 1.20 9icwA1 GLY 80 H -0.13 0.09 0.12 -0.55 8.43 7.96 9icwA1 GLY 80 HA2 -0.44 0.11 0.31 -0.51 4.01 3.48 9icwA1 GLY 80 HA3 -0.16 -0.05 0.40 -0.51 4.01 3.69 9icwA1 LYS 81 H -0.12 0.64 -0.61 -0.55 8.42 7.77 9icwA1 LYS 81 HA 0.09 0.13 0.73 -0.75 4.32 4.52 9icwA1 LYS 81 HB2 -0.01 -0.04 -0.25 -0.04 1.87 1.53 9icwA1 LYS 81 HB3 0.02 -0.16 -0.02 -0.04 1.79 1.58 9icwA1 LYS 81 HG2 -0.00 0.55 -0.26 -0.04 1.46 1.71 9icwA1 LYS 81 HG3 -0.01 -0.05 -0.21 -0.04 1.46 1.15 9icwA1 LYS 81 HD2 0.02 -0.12 0.02 -0.04 1.69 1.58 9icwA1 LYS 81 HD3 0.04 0.06 0.05 -0.04 1.68 1.78 9icwA1 LYS 81 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 9icwA1 LYS 81 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 9icwA1 LEU 82 H 0.06 0.25 0.08 -0.55 8.37 8.22 9icwA1 LEU 82 HA 0.06 0.15 0.66 -0.75 4.35 4.47 9icwA1 LEU 82 HB2 0.17 0.16 -0.24 -0.04 1.64 1.69 9icwA1 LEU 82 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 9icwA1 LEU 82 HG 0.01 -0.18 -0.05 -0.04 1.64 1.38 9icwA1 LEU 82 HD13 0.07 0.03 0.04 -0.04 0.93 1.04 9icwA1 LEU 82 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 9icwA1 ARG 83 H 0.02 0.23 0.09 -0.55 8.46 8.24 9icwA1 ARG 83 HA -0.00 0.13 0.37 -0.75 4.34 4.09 9icwA1 ARG 83 HB2 0.00 0.08 0.08 -0.04 1.90 2.03 9icwA1 ARG 83 HB3 0.00 0.00 0.14 -0.04 1.80 1.90 9icwA1 ARG 83 HG2 -0.01 -0.02 -0.21 -0.04 1.67 1.40 9icwA1 ARG 83 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.53 9icwA1 ARG 83 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 9icwA1 ARG 83 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 9icwA1 LYS 84 H -0.01 0.13 -0.05 -0.55 8.42 7.93 9icwA1 LYS 84 HA -0.05 0.07 0.31 -0.75 4.32 3.90 9icwA1 LYS 84 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 9icwA1 LYS 84 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.68 9icwA1 LYS 84 HG2 -0.17 0.02 -0.09 -0.04 1.46 1.19 9icwA1 LYS 84 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 9icwA1 LYS 84 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 9icwA1 LYS 84 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.56 9icwA1 LYS 84 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 9icwA1 LYS 84 HE3 0.06 0.01 -0.01 -0.04 2.99 3.00 9icwA1 LEU 85 H -0.05 0.08 -0.38 -0.55 8.37 7.47 9icwA1 LEU 85 HA -0.14 0.05 0.39 -0.75 4.35 3.89 9icwA1 LEU 85 HB2 -0.03 -0.11 0.08 -0.04 1.64 1.54 9icwA1 LEU 85 HB3 -0.02 0.10 -0.05 -0.04 1.64 1.63 9icwA1 LEU 85 HG -0.05 0.06 -0.01 -0.04 1.64 1.60 9icwA1 LEU 85 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 9icwA1 LEU 85 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 9icwA1 GLU 86 H -0.03 0.45 -0.13 -0.55 8.60 8.36 9icwA1 GLU 86 HA -0.02 0.08 0.54 -0.75 4.29 4.13 9icwA1 GLU 86 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 9icwA1 GLU 86 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.96 9icwA1 GLU 86 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 9icwA1 GLU 86 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 9icwA1 LYS 87 H -0.04 0.46 -0.10 -0.55 8.42 8.19 9icwA1 LYS 87 HA -0.02 0.02 0.43 -0.75 4.32 4.00 9icwA1 LYS 87 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 9icwA1 LYS 87 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 9icwA1 LYS 87 HG2 -0.04 0.01 -0.07 -0.04 1.46 1.31 9icwA1 LYS 87 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.31 9icwA1 LYS 87 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 9icwA1 LYS 87 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 9icwA1 LYS 87 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 9icwA1 LYS 87 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 9icwA1 ILE 88 H -0.15 0.57 -0.01 -0.55 8.25 8.12 9icwA1 ILE 88 HA -0.12 -0.07 0.36 -0.75 4.18 3.60 9icwA1 ILE 88 HB -0.23 0.11 0.19 -0.04 1.89 1.92 9icwA1 ILE 88 HG12 -1.30 -0.05 0.02 -0.04 1.49 0.12 9icwA1 ILE 88 HG13 -0.50 0.03 0.07 -0.04 1.21 0.77 9icwA1 ILE 88 HG23 -0.16 0.01 -0.23 -0.04 0.93 0.50 9icwA1 ILE 88 HD13 -0.76 -0.02 -0.09 -0.04 0.88 -0.04 9icwA1 ARG 89 H -0.06 0.55 -0.21 -0.55 8.46 8.19 9icwA1 ARG 89 HA -0.00 0.00 0.31 -0.75 4.34 3.89 9icwA1 ARG 89 HB2 -0.01 0.11 0.05 -0.04 1.90 2.01 9icwA1 ARG 89 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 9icwA1 ARG 89 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 9icwA1 ARG 89 HG3 -0.03 0.22 0.07 -0.04 1.67 1.89 9icwA1 ARG 89 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 9icwA1 ARG 89 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 9icwA1 GLN 90 H -0.01 0.32 -0.55 -0.55 8.47 7.68 9icwA1 GLN 90 HA 0.00 0.12 0.74 -0.75 4.36 4.47 9icwA1 GLN 90 HB2 -0.00 0.05 0.24 -0.04 2.15 2.40 9icwA1 GLN 90 HB3 0.00 -0.10 -0.05 -0.04 2.02 1.83 9icwA1 GLN 90 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.30 9icwA1 GLN 90 HG3 -0.01 0.18 -0.00 -0.04 2.39 2.51 9icwA1 GLN 90 HE21 -0.00 -0.08 -0.07 -0.04 6.97 6.77 9icwA1 GLN 90 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 9icwA1 ASP 91 H 0.00 0.39 0.15 -0.55 8.40 8.39 9icwA1 ASP 91 HA 0.02 -0.05 0.40 -0.75 4.63 4.25 9icwA1 ASP 91 HB2 0.03 0.12 0.14 -0.04 2.71 2.96 9icwA1 ASP 91 HB3 0.06 0.07 0.17 -0.04 2.70 2.96 9icwA1 ASP 92 H 0.02 0.11 0.19 -0.55 8.40 8.17 9icwA1 ASP 92 HA 0.02 0.30 0.63 -0.75 4.63 4.82 9icwA1 ASP 92 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 9icwA1 ASP 92 HB3 -0.00 0.09 0.13 -0.04 2.70 2.88 9icwA1 THR 93 H 0.04 0.04 -0.12 -0.55 8.28 7.69 9icwA1 THR 93 HA 0.04 0.14 0.41 -0.75 4.39 4.22 9icwA1 THR 93 HB 0.05 -0.05 0.08 -0.04 4.32 4.36 9icwA1 THR 93 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 9icwA1 SER 94 H 0.09 0.05 -0.27 -0.55 8.46 7.78 9icwA1 SER 94 HA 0.12 0.05 0.37 -0.75 4.49 4.27 9icwA1 SER 94 HB2 0.28 -0.10 0.08 -0.04 3.95 4.17 9icwA1 SER 94 HB3 0.11 0.16 0.12 -0.04 3.93 4.28 9icwA1 SER 95 H 0.06 0.49 -0.25 -0.55 8.46 8.21 9icwA1 SER 95 HA 0.09 0.01 0.34 -0.75 4.49 4.17 9icwA1 SER 95 HB2 0.02 -0.01 -0.02 -0.04 3.95 3.91 9icwA1 SER 95 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 9icwA1 SER 96 H 0.05 0.60 -0.13 -0.55 8.46 8.43 9icwA1 SER 96 HA 0.09 0.06 0.61 -0.75 4.49 4.50 9icwA1 SER 96 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 9icwA1 SER 96 HB3 0.05 -0.03 0.21 -0.04 3.93 4.11 9icwA1 ILE 97 H 0.09 0.45 -0.23 -0.55 8.25 8.01 9icwA1 ILE 97 HA 0.09 0.00 0.49 -0.75 4.18 4.01 9icwA1 ILE 97 HB 0.06 0.11 0.08 -0.04 1.89 2.09 9icwA1 ILE 97 HG12 0.05 -0.04 -0.13 -0.04 1.49 1.34 9icwA1 ILE 97 HG13 0.05 0.18 0.06 -0.04 1.21 1.47 9icwA1 ILE 97 HG23 0.02 0.02 -0.06 -0.04 0.93 0.86 9icwA1 ILE 97 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 9icwA1 ASN 98 H 0.11 0.45 -0.15 -0.55 8.53 8.39 9icwA1 ASN 98 HA 0.07 0.04 0.40 -0.75 4.76 4.52 9icwA1 ASN 98 HB2 0.12 0.09 0.09 -0.04 2.88 3.13 9icwA1 ASN 98 HB3 0.09 -0.04 -0.00 -0.04 2.79 2.81 9icwA1 ASN 98 HD21 0.13 -0.10 -0.08 -0.04 7.03 6.95 9icwA1 ASN 98 HD22 0.11 0.02 -0.11 -0.04 7.74 7.72 9icwA1 PHE 99 H 0.26 0.28 -0.52 -0.55 8.34 7.80 9icwA1 PHE 99 HA 0.08 0.11 0.66 -0.75 4.62 4.72 9icwA1 PHE 99 HB2 0.04 0.06 0.08 -0.04 3.15 3.29 9icwA1 PHE 99 HB3 0.03 0.13 0.18 -0.04 3.06 3.36 9icwA1 PHE 99 HD2 0.03 0.04 -0.17 -0.04 7.28 7.13 9icwA1 PHE 99 HE2 -0.06 -0.06 -0.07 -0.04 7.38 7.15 9icwA1 PHE 99 HZ -0.21 -0.05 -0.02 -0.04 7.32 7.00 9icwA1 LEU 100 H 0.27 0.75 0.11 -0.55 8.37 8.96 9icwA1 LEU 100 HA 0.13 -0.03 0.33 -0.75 4.35 4.03 9icwA1 LEU 100 HB2 0.15 0.16 0.17 -0.04 1.64 2.08 9icwA1 LEU 100 HB3 0.14 -0.05 -0.10 -0.04 1.64 1.60 9icwA1 LEU 100 HG 0.06 -0.05 -0.12 -0.04 1.64 1.49 9icwA1 LEU 100 HD13 0.24 -0.01 -0.25 -0.04 0.93 0.86 9icwA1 LEU 100 HD23 0.13 0.03 -0.11 -0.04 0.89 0.90 9icwA1 THR 101 H 0.06 0.33 -0.42 -0.55 8.28 7.70 9icwA1 THR 101 HA 0.03 0.09 0.18 -0.75 4.39 3.93 9icwA1 THR 101 HB 0.03 0.17 -0.13 -0.04 4.32 4.35 9icwA1 THR 101 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.96 9icwA1 ARG 102 H -0.09 0.54 -0.65 -0.55 8.46 7.71 9icwA1 ARG 102 HA -0.07 0.01 0.44 -0.75 4.34 3.97 9icwA1 ARG 102 HB2 -0.13 0.04 0.04 -0.04 1.90 1.80 9icwA1 ARG 102 HB3 -0.22 -0.07 0.10 -0.04 1.80 1.57 9icwA1 ARG 102 HG2 -0.08 -0.07 0.01 -0.04 1.67 1.50 9icwA1 ARG 102 HG3 -0.11 0.12 0.08 -0.04 1.67 1.72 9icwA1 ARG 102 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.11 9icwA1 ARG 102 HD3 -0.16 -0.03 0.09 -0.04 3.22 3.08 9icwA1 VAL 103 H 0.06 0.67 -0.25 -0.55 8.24 8.17 9icwA1 VAL 103 HA 0.18 0.08 0.54 -0.75 4.13 4.18 9icwA1 VAL 103 HB 0.08 -0.00 -0.02 -0.04 2.12 2.14 9icwA1 VAL 103 HG13 0.12 0.07 -0.30 -0.04 0.97 0.81 9icwA1 VAL 103 HG23 0.19 -0.01 -0.03 -0.04 0.95 1.06 9icwA1 SER 104 H 0.15 0.20 0.14 -0.55 8.46 8.40 9icwA1 SER 104 HA 0.06 0.13 0.48 -0.75 4.49 4.40 9icwA1 SER 104 HB2 0.23 0.12 0.09 -0.04 3.95 4.35 9icwA1 SER 104 HB3 0.37 -0.07 0.09 -0.04 3.93 4.27 9icwA1 GLY 105 H -0.13 0.23 0.09 -0.55 8.43 8.06 9icwA1 GLY 105 HA2 -0.75 -0.05 0.25 -0.51 4.01 2.95 9icwA1 GLY 105 HA3 -0.51 0.08 0.64 -0.51 4.01 3.71 9icwA1 ILE 106 H -0.03 0.58 -0.32 -0.55 8.25 7.93 9icwA1 ILE 106 HA 0.03 0.03 0.88 -0.75 4.18 4.36 9icwA1 ILE 106 HB 0.06 0.30 -0.00 -0.04 1.89 2.20 9icwA1 ILE 106 HG12 0.23 -0.06 -0.17 -0.04 1.49 1.45 9icwA1 ILE 106 HG13 0.08 -0.04 -0.35 -0.04 1.21 0.86 9icwA1 ILE 106 HG23 0.13 -0.04 -0.36 -0.04 0.93 0.63 9icwA1 ILE 106 HD13 0.07 0.01 -0.14 -0.04 0.88 0.79 9icwA1 GLY 107 H -0.02 -0.03 0.11 -0.55 8.43 7.95 9icwA1 GLY 107 HA2 -0.02 0.32 0.75 -0.51 4.01 4.54 9icwA1 GLY 107 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 9icwA1 PRO 108 HA -0.01 0.16 0.44 -0.51 4.44 4.51 9icwA1 PRO 108 HB2 -0.06 0.05 0.04 -0.04 2.28 2.26 9icwA1 PRO 108 HB3 -0.06 0.22 0.18 -0.04 2.02 2.32 9icwA1 PRO 108 HG2 -0.07 0.02 0.10 -0.04 2.03 2.03 9icwA1 PRO 108 HG3 -0.06 0.09 0.07 -0.04 2.03 2.09 9icwA1 PRO 108 HD2 -0.04 0.06 0.24 -0.04 3.68 3.90 9icwA1 PRO 108 HD3 -0.03 0.25 0.18 -0.04 3.65 4.00 9icwA1 SER 109 H -0.05 0.13 -0.04 -0.55 8.46 7.95 9icwA1 SER 109 HA -0.06 0.16 0.39 -0.75 4.49 4.23 9icwA1 SER 109 HB2 -0.06 0.06 0.12 -0.04 3.95 4.03 9icwA1 SER 109 HB3 -0.06 -0.08 0.10 -0.04 3.93 3.85 9icwA1 ALA 110 H -0.06 0.03 -0.22 -0.55 8.40 7.61 9icwA1 ALA 110 HA -0.22 0.06 0.43 -0.75 4.34 3.85 9icwA1 ALA 110 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 9icwA1 ALA 111 H 0.01 0.38 -0.30 -0.55 8.40 7.95 9icwA1 ALA 111 HA 0.20 -0.01 0.32 -0.75 4.34 4.09 9icwA1 ALA 111 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 9icwA1 ARG 112 H -0.02 0.70 -0.12 -0.55 8.46 8.46 9icwA1 ARG 112 HA 0.01 -0.00 0.41 -0.75 4.34 4.01 9icwA1 ARG 112 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.87 9icwA1 ARG 112 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.76 9icwA1 ARG 112 HG2 -0.02 0.00 0.15 -0.04 1.67 1.76 9icwA1 ARG 112 HG3 -0.05 0.04 0.17 -0.04 1.67 1.79 9icwA1 ARG 112 HD2 -0.05 -0.13 0.00 -0.04 3.22 3.00 9icwA1 ARG 112 HD3 -0.05 0.04 0.07 -0.04 3.22 3.24 9icwA1 LYS 113 H -0.11 0.41 -0.01 -0.55 8.42 8.15 9icwA1 LYS 113 HA -0.07 -0.01 0.41 -0.75 4.32 3.90 9icwA1 LYS 113 HB2 -0.13 -0.04 0.11 -0.04 1.87 1.77 9icwA1 LYS 113 HB3 -0.26 0.08 0.20 -0.04 1.79 1.76 9icwA1 LYS 113 HG2 -0.34 0.05 -0.26 -0.04 1.46 0.87 9icwA1 LYS 113 HG3 -0.14 -0.04 -0.02 -0.04 1.46 1.22 9icwA1 LYS 113 HD2 -0.19 -0.04 0.00 -0.04 1.69 1.42 9icwA1 LYS 113 HD3 -0.36 -0.02 0.04 -0.04 1.68 1.29 9icwA1 LYS 113 HE2 -0.79 0.03 -0.03 -0.04 2.99 2.17 9icwA1 LYS 113 HE3 -0.19 -0.01 -0.00 -0.04 2.99 2.74 9icwA1 PHE 114 H -0.16 0.60 -0.15 -0.55 8.34 8.07 9icwA1 PHE 114 HA 0.00 -0.01 0.32 -0.75 4.62 4.18 9icwA1 PHE 114 HB2 0.01 0.14 0.13 -0.04 3.15 3.39 9icwA1 PHE 114 HB3 0.01 -0.01 -0.03 -0.04 3.06 2.99 9icwA1 PHE 114 HD2 0.00 -0.03 -0.11 -0.04 7.28 7.10 9icwA1 PHE 114 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.24 9icwA1 PHE 114 HZ -0.00 0.13 -0.04 -0.04 7.32 7.37 9icwA1 VAL 115 H 0.13 0.65 -0.04 -0.55 8.24 8.44 9icwA1 VAL 115 HA 0.08 0.11 0.51 -0.75 4.13 4.08 9icwA1 VAL 115 HB 0.05 0.11 0.17 -0.04 2.12 2.40 9icwA1 VAL 115 HG13 0.04 -0.04 -0.08 -0.04 0.97 0.84 9icwA1 VAL 115 HG23 0.09 0.08 0.05 -0.04 0.95 1.13 9icwA1 ASP 116 H 0.04 0.66 -0.19 -0.55 8.40 8.36 9icwA1 ASP 116 HA 0.02 0.03 0.63 -0.75 4.63 4.56 9icwA1 ASP 116 HB2 0.00 0.10 0.13 -0.04 2.71 2.89 9icwA1 ASP 116 HB3 0.01 -0.09 0.11 -0.04 2.70 2.69 9icwA1 GLU 117 H 0.08 0.39 -0.45 -0.55 8.60 8.07 9icwA1 GLU 117 HA 0.03 0.14 0.92 -0.75 4.29 4.63 9icwA1 GLU 117 HB2 0.12 0.00 0.05 -0.04 2.09 2.22 9icwA1 GLU 117 HB3 0.06 -0.08 0.15 -0.04 1.99 2.08 9icwA1 GLU 117 HG2 0.02 -0.06 -0.11 -0.04 2.34 2.15 9icwA1 GLU 117 HG3 0.05 0.52 -0.01 -0.04 2.34 2.86 9icwA1 GLY 118 H 0.05 0.28 -0.81 -0.55 8.43 7.40 9icwA1 GLY 118 HA2 0.02 0.03 0.26 -0.51 4.01 3.81 9icwA1 GLY 118 HA3 0.02 0.06 0.56 -0.51 4.01 4.14 9icwA1 ILE 119 H 0.08 0.81 0.03 -0.55 8.25 8.62 9icwA1 ILE 119 HA -0.03 -0.03 0.70 -0.75 4.18 4.06 9icwA1 ILE 119 HB -0.03 -0.04 -0.04 -0.04 1.89 1.73 9icwA1 ILE 119 HG12 0.03 -0.02 -0.41 -0.04 1.49 1.05 9icwA1 ILE 119 HG13 0.16 0.16 0.01 -0.04 1.21 1.51 9icwA1 ILE 119 HG23 -0.20 0.01 -0.22 -0.04 0.93 0.48 9icwA1 ILE 119 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 9icwA1 LYS 120 H -0.04 -0.04 0.18 -0.55 8.42 7.96 9icwA1 LYS 120 HA 0.03 0.26 0.86 -0.75 4.32 4.71 9icwA1 LYS 120 HB2 -0.05 -0.04 -0.09 -0.04 1.87 1.65 9icwA1 LYS 120 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.82 9icwA1 LYS 120 HG2 0.02 0.12 -0.34 -0.04 1.46 1.21 9icwA1 LYS 120 HG3 -0.00 0.01 -0.75 -0.04 1.46 0.68 9icwA1 LYS 120 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 9icwA1 LYS 120 HD3 -0.00 -0.04 -0.08 -0.04 1.68 1.51 9icwA1 LYS 120 HE2 0.02 0.11 -0.05 -0.04 2.99 3.03 9icwA1 LYS 120 HE3 0.01 0.06 -0.08 -0.04 2.99 2.94 9icwA1 THR 121 H -0.06 -0.04 0.20 -0.55 8.28 7.83 9icwA1 THR 121 HA -0.17 0.39 0.96 -0.75 4.39 4.81 9icwA1 THR 121 HB -0.18 0.06 0.17 -0.04 4.32 4.32 9icwA1 THR 121 HG23 -0.11 0.06 -0.19 -0.04 1.22 0.94 9icwA1 LEU 122 H -0.11 0.25 0.17 -0.55 8.37 8.13 9icwA1 LEU 122 HA -0.09 0.18 0.39 -0.75 4.35 4.07 9icwA1 LEU 122 HB2 -0.10 0.02 0.17 -0.04 1.64 1.69 9icwA1 LEU 122 HB3 -0.12 0.04 -0.03 -0.04 1.64 1.49 9icwA1 LEU 122 HG -0.29 0.05 0.03 -0.04 1.64 1.39 9icwA1 LEU 122 HD13 -0.47 0.02 0.01 -0.04 0.93 0.45 9icwA1 LEU 122 HD23 -0.17 0.01 0.02 -0.04 0.89 0.70 9icwA1 GLU 123 H -0.09 0.09 -0.05 -0.55 8.60 8.00 9icwA1 GLU 123 HA -0.07 0.13 0.46 -0.75 4.29 4.05 9icwA1 GLU 123 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.05 9icwA1 GLU 123 HB3 -0.06 0.07 0.04 -0.04 1.99 2.00 9icwA1 GLU 123 HG2 -0.06 0.04 -0.02 -0.04 2.34 2.26 9icwA1 GLU 123 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.22 9icwA1 ASP 124 H -0.08 -0.07 -0.43 -0.55 8.40 7.27 9icwA1 ASP 124 HA -0.06 0.07 0.31 -0.75 4.63 4.19 9icwA1 ASP 124 HB2 -0.09 0.32 0.22 -0.04 2.71 3.12 9icwA1 ASP 124 HB3 -0.08 0.10 0.09 -0.04 2.70 2.78 9icwA1 LEU 125 H -0.11 0.52 -0.20 -0.55 8.37 8.03 9icwA1 LEU 125 HA -0.22 0.04 0.24 -0.75 4.35 3.66 9icwA1 LEU 125 HB2 -0.13 0.10 0.12 -0.04 1.64 1.69 9icwA1 LEU 125 HB3 -0.16 0.01 -0.13 -0.04 1.64 1.32 9icwA1 LEU 125 HG -0.19 0.00 -0.10 -0.04 1.64 1.31 9icwA1 LEU 125 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.66 9icwA1 LEU 125 HD23 -0.53 0.00 -0.13 -0.04 0.89 0.19 9icwA1 ARG 126 H -0.09 0.44 -0.12 -0.55 8.46 8.13 9icwA1 ARG 126 HA -0.08 0.02 0.31 -0.75 4.34 3.84 9icwA1 ARG 126 HB2 -0.06 0.01 0.06 -0.04 1.90 1.87 9icwA1 ARG 126 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.71 9icwA1 ARG 126 HG2 -0.09 -0.00 0.01 -0.04 1.67 1.55 9icwA1 ARG 126 HG3 -0.09 0.21 0.10 -0.04 1.67 1.85 9icwA1 ARG 126 HD2 -0.06 -0.07 -0.02 -0.04 3.22 3.03 9icwA1 ARG 126 HD3 -0.06 -0.00 -0.00 -0.04 3.22 3.11 9icwA1 LYS 127 H -0.07 0.56 -0.17 -0.55 8.42 8.19 9icwA1 LYS 127 HA -0.04 -0.01 0.41 -0.75 4.32 3.93 9icwA1 LYS 127 HB2 -0.05 0.17 0.11 -0.04 1.87 2.06 9icwA1 LYS 127 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 9icwA1 LYS 127 HG2 -0.05 0.11 -0.02 -0.04 1.46 1.46 9icwA1 LYS 127 HG3 -0.03 -0.06 -0.00 -0.04 1.46 1.32 9icwA1 LYS 127 HD2 -0.03 0.02 0.05 -0.04 1.69 1.68 9icwA1 LYS 127 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.50 9icwA1 LYS 127 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 9icwA1 LYS 127 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 9icwA1 ASN 128 H -0.08 0.50 -0.39 -0.55 8.53 8.01 9icwA1 ASN 128 HA -0.02 0.11 0.99 -0.75 4.76 5.08 9icwA1 ASN 128 HB2 -0.10 0.10 0.08 -0.04 2.88 2.91 9icwA1 ASN 128 HB3 -0.01 -0.11 0.14 -0.04 2.79 2.77 9icwA1 ASN 128 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.84 9icwA1 ASN 128 HD22 -0.07 0.19 -0.02 -0.04 7.74 7.80 9icwA1 GLU 129 H -0.04 0.45 -0.35 -0.55 8.60 8.10 9icwA1 GLU 129 HA -0.05 0.09 0.32 -0.75 4.29 3.89 9icwA1 GLU 129 HB2 -0.04 0.23 0.16 -0.04 2.09 2.39 9icwA1 GLU 129 HB3 -0.02 -0.05 -0.11 -0.04 1.99 1.77 9icwA1 GLU 129 HG2 -0.04 -0.03 0.07 -0.04 2.34 2.30 9icwA1 GLU 129 HG3 -0.06 0.01 0.03 -0.04 2.34 2.27 9icwA1 ASP 130 H -0.01 0.06 -0.55 -0.55 8.40 7.35 9icwA1 ASP 130 HA 0.02 0.12 0.48 -0.75 4.63 4.50 9icwA1 ASP 130 HB2 0.02 -0.01 0.02 -0.04 2.71 2.69 9icwA1 ASP 130 HB3 0.01 -0.01 0.06 -0.04 2.70 2.71 9icwA1 LYS 131 H 0.04 0.38 -0.21 -0.55 8.42 8.08 9icwA1 LYS 131 HA 0.08 0.09 0.59 -0.75 4.32 4.33 9icwA1 LYS 131 HB2 0.35 0.00 0.05 -0.04 1.87 2.23 9icwA1 LYS 131 HB3 0.15 -0.05 0.12 -0.04 1.79 1.97 9icwA1 LYS 131 HG2 0.06 -0.10 -0.01 -0.04 1.46 1.37 9icwA1 LYS 131 HG3 0.06 0.21 0.11 -0.04 1.46 1.79 9icwA1 LYS 131 HD2 0.08 0.02 0.01 -0.04 1.69 1.75 9icwA1 LYS 131 HD3 0.17 -0.02 0.00 -0.04 1.68 1.80 9icwA1 LYS 131 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 9icwA1 LYS 131 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.95 9icwA1 LEU 132 H 0.06 0.43 -0.68 -0.55 8.37 7.64 9icwA1 LEU 132 HA 0.21 0.11 0.90 -0.75 4.35 4.82 9icwA1 LEU 132 HB2 0.02 0.13 -0.06 -0.04 1.64 1.69 9icwA1 LEU 132 HB3 0.05 -0.13 -0.16 -0.04 1.64 1.36 9icwA1 LEU 132 HG -0.05 0.13 -0.14 -0.04 1.64 1.55 9icwA1 LEU 132 HD13 -0.09 -0.02 -0.20 -0.04 0.93 0.58 9icwA1 LEU 132 HD23 -0.10 -0.00 -0.30 -0.04 0.89 0.45 9icwA1 ASN 133 H 0.09 0.04 0.07 -0.55 8.53 8.19 9icwA1 ASN 133 HA 0.08 0.29 0.63 -0.75 4.76 5.00 9icwA1 ASN 133 HB2 0.09 -0.11 0.21 -0.04 2.88 3.03 9icwA1 ASN 133 HB3 0.06 0.10 0.08 -0.04 2.79 2.98 9icwA1 ASN 133 HD21 0.03 0.05 0.06 -0.04 7.03 7.13 9icwA1 ASN 133 HD22 0.05 0.10 0.08 -0.04 7.74 7.93 9icwA1 HIS 134 H 0.18 0.15 0.16 -0.55 8.41 8.36 9icwA1 HIS 134 HA 0.04 0.14 0.41 -0.75 4.63 4.46 9icwA1 HIS 134 HB2 0.03 0.03 0.18 -0.04 3.26 3.46 9icwA1 HIS 134 HB3 0.05 -0.03 0.21 -0.04 3.20 3.39 9icwA1 HIS 134 HD2 0.01 0.10 0.07 -0.04 6.97 7.11 9icwA1 HIS 134 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 9icwA1 HIS 135 H 0.23 0.10 0.01 -0.55 8.41 8.20 9icwA1 HIS 135 HA -0.04 0.07 0.38 -0.75 4.63 4.29 9icwA1 HIS 135 HB2 0.04 0.08 0.15 -0.04 3.26 3.50 9icwA1 HIS 135 HB3 0.03 -0.08 0.12 -0.04 3.20 3.23 9icwA1 HIS 135 HD2 0.04 0.06 -0.50 -0.04 6.97 6.53 9icwA1 HIS 135 HE1 -0.02 0.01 -0.09 -0.04 7.75 7.60 9icwA1 GLN 136 H 0.11 -0.01 -0.20 -0.55 8.47 7.82 9icwA1 GLN 136 HA 0.08 0.32 0.34 -0.75 4.36 4.35 9icwA1 GLN 136 HB2 0.07 -0.13 0.02 -0.04 2.15 2.07 9icwA1 GLN 136 HB3 0.06 0.06 -0.14 -0.04 2.02 1.96 9icwA1 GLN 136 HG2 0.06 0.04 -0.34 -0.04 2.40 2.12 9icwA1 GLN 136 HG3 -0.04 -0.07 -0.08 -0.04 2.39 2.16 9icwA1 GLN 136 HE21 0.04 -0.06 0.04 -0.04 6.97 6.95 9icwA1 GLN 136 HE22 0.01 0.49 0.03 -0.04 7.69 8.18 9icwA1 ARG 137 H 0.02 0.63 -0.40 -0.55 8.46 8.15 9icwA1 ARG 137 HA -0.05 0.02 0.42 -0.75 4.34 3.97 9icwA1 ARG 137 HB2 -0.07 0.06 0.14 -0.04 1.90 1.99 9icwA1 ARG 137 HB3 -0.08 -0.10 -0.01 -0.04 1.80 1.57 9icwA1 ARG 137 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 9icwA1 ARG 137 HG3 0.02 0.16 -0.26 -0.04 1.67 1.55 9icwA1 ARG 137 HD2 0.04 -0.12 -0.12 -0.04 3.22 2.98 9icwA1 ARG 137 HD3 -0.00 -0.10 -0.03 -0.04 3.22 3.05 9icwA1 ILE 138 H -0.15 0.64 0.04 -0.55 8.25 8.23 9icwA1 ILE 138 HA -0.27 0.00 0.40 -0.75 4.18 3.55 9icwA1 ILE 138 HB 0.00 0.06 0.15 -0.04 1.89 2.06 9icwA1 ILE 138 HG12 -0.49 0.24 0.13 -0.04 1.49 1.33 9icwA1 ILE 138 HG13 -0.36 -0.06 -0.08 -0.04 1.21 0.67 9icwA1 ILE 138 HG23 0.13 -0.03 -0.16 -0.04 0.93 0.83 9icwA1 ILE 138 HD13 -0.21 -0.03 -0.05 -0.04 0.88 0.56 9icwA1 GLY 139 H 0.12 0.77 -0.02 -0.55 8.43 8.76 9icwA1 GLY 139 HA2 0.25 -0.06 0.26 -0.51 4.01 3.96 9icwA1 GLY 139 HA3 0.20 0.25 0.30 -0.51 4.01 4.24 9icwA1 LEU 140 H -0.04 0.41 -0.71 -0.55 8.37 7.48 9icwA1 LEU 140 HA 0.06 -0.00 0.60 -0.75 4.35 4.26 9icwA1 LEU 140 HB2 -0.04 -0.06 0.01 -0.04 1.64 1.52 9icwA1 LEU 140 HB3 -0.07 0.21 0.16 -0.04 1.64 1.90 9icwA1 LEU 140 HG -0.11 0.02 -0.34 -0.04 1.64 1.17 9icwA1 LEU 140 HD13 -0.11 -0.04 -0.03 -0.04 0.93 0.72 9icwA1 LEU 140 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.61 9icwA1 LYS 141 H -0.24 0.57 0.13 -0.55 8.42 8.32 9icwA1 LYS 141 HA -0.26 -0.03 0.47 -0.75 4.32 3.74 9icwA1 LYS 141 HB2 -0.35 0.04 0.19 -0.04 1.87 1.71 9icwA1 LYS 141 HB3 -0.75 0.16 0.26 -0.04 1.79 1.42 9icwA1 LYS 141 HG2 -1.07 -0.03 -0.13 -0.04 1.46 0.19 9icwA1 LYS 141 HG3 -0.38 -0.05 0.07 -0.04 1.46 1.07 9icwA1 LYS 141 HD2 -0.27 -0.02 0.00 -0.04 1.69 1.37 9icwA1 LYS 141 HD3 -0.49 0.01 -0.01 -0.04 1.68 1.14 9icwA1 LYS 141 HE2 -0.41 -0.01 -0.06 -0.04 2.99 2.47 9icwA1 LYS 141 HE3 -0.19 -0.02 -0.02 -0.04 2.99 2.72 9icwA1 TYR 142 H -0.45 0.54 -0.33 -0.55 8.29 7.50 9icwA1 TYR 142 HA -0.27 0.12 0.91 -0.75 4.56 4.56 9icwA1 TYR 142 HB2 -1.53 0.10 -0.06 -0.04 3.06 1.52 9icwA1 TYR 142 HB3 -1.05 -0.10 0.17 -0.04 2.98 1.96 9icwA1 TYR 142 HD2 -0.33 -0.00 -0.11 -0.04 7.15 6.67 9icwA1 TYR 142 HE2 -0.50 -0.01 -0.10 -0.04 6.85 6.20 9icwA1 PHE 143 H 0.04 0.49 -0.36 -0.55 8.34 7.96 9icwA1 PHE 143 HA -0.07 0.15 0.42 -0.75 4.62 4.37 9icwA1 PHE 143 HB2 -0.08 0.15 0.24 -0.04 3.15 3.42 9icwA1 PHE 143 HB3 -0.05 -0.09 0.11 -0.04 3.06 2.98 9icwA1 PHE 143 HD2 -0.03 -0.01 -0.17 -0.04 7.28 7.03 9icwA1 PHE 143 HE2 -0.13 -0.02 -0.17 -0.04 7.38 7.03 9icwA1 PHE 143 HZ -0.44 0.01 -0.05 -0.04 7.32 6.80 9icwA1 GLY 144 H 0.14 0.09 -0.21 -0.55 8.43 7.91 9icwA1 GLY 144 HA2 0.13 0.12 0.50 -0.51 4.01 4.24 9icwA1 GLY 144 HA3 0.11 0.02 0.31 -0.51 4.01 3.93 9icwA1 ASP 145 H 0.05 0.06 -0.02 -0.55 8.40 7.93 9icwA1 ASP 145 HA 0.07 -0.01 0.39 -0.75 4.63 4.33 9icwA1 ASP 145 HB2 -0.05 0.06 0.20 -0.04 2.71 2.88 9icwA1 ASP 145 HB3 0.10 0.35 0.19 -0.04 2.70 3.29 9icwA1 PHE 146 H -0.03 0.59 -0.28 -0.55 8.34 8.08 9icwA1 PHE 146 HA -0.05 0.06 0.47 -0.75 4.62 4.35 9icwA1 PHE 146 HB2 -0.11 0.13 0.03 -0.04 3.15 3.16 9icwA1 PHE 146 HB3 -0.09 -0.07 0.09 -0.04 3.06 2.94 9icwA1 PHE 146 HD2 -0.02 0.06 -0.09 -0.04 7.28 7.20 9icwA1 PHE 146 HE2 -0.06 -0.07 -0.28 -0.04 7.38 6.94 9icwA1 PHE 146 HZ 0.03 -0.07 -0.20 -0.04 7.32 7.05 9icwA1 GLU 147 H 0.01 0.62 -0.28 -0.55 8.60 8.40 9icwA1 GLU 147 HA -0.05 0.17 1.00 -0.75 4.29 4.66 9icwA1 GLU 147 HB2 -0.06 0.04 0.16 -0.04 2.09 2.19 9icwA1 GLU 147 HB3 -0.06 -0.13 0.16 -0.04 1.99 1.91 9icwA1 GLU 147 HG2 -0.29 0.00 -0.02 -0.04 2.34 1.99 9icwA1 GLU 147 HG3 -0.54 0.37 0.13 -0.04 2.34 2.27 9icwA1 LYS 148 H 0.04 0.35 -0.18 -0.55 8.42 8.08 9icwA1 LYS 148 HA 0.02 -0.08 0.56 -0.75 4.32 4.06 9icwA1 LYS 148 HB2 0.05 0.20 0.23 -0.04 1.87 2.31 9icwA1 LYS 148 HB3 0.04 0.03 0.03 -0.04 1.79 1.85 9icwA1 LYS 148 HG2 0.03 -0.06 0.02 -0.04 1.46 1.42 9icwA1 LYS 148 HG3 0.04 0.10 -0.03 -0.04 1.46 1.53 9icwA1 LYS 148 HD2 0.05 0.00 0.04 -0.04 1.69 1.74 9icwA1 LYS 148 HD3 0.04 -0.03 0.02 -0.04 1.68 1.66 9icwA1 LYS 148 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 9icwA1 LYS 148 HE3 0.05 0.00 -0.07 -0.04 2.99 2.93 9icwA1 ARG 149 H 0.01 0.01 0.17 -0.55 8.46 8.10 9icwA1 ARG 149 HA -0.00 0.13 0.33 -0.75 4.34 4.05 9icwA1 ARG 149 HB2 0.01 -0.06 -0.05 -0.04 1.90 1.76 9icwA1 ARG 149 HB3 0.01 -0.09 -0.04 -0.04 1.80 1.63 9icwA1 ARG 149 HG2 0.01 0.08 0.10 -0.04 1.67 1.82 9icwA1 ARG 149 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 9icwA1 ARG 149 HD2 -0.00 0.07 -0.09 -0.04 3.22 3.16 9icwA1 ARG 149 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 9icwA1 ILE 150 H -0.01 0.90 0.37 -0.55 8.25 8.96 9icwA1 ILE 150 HA -0.00 0.26 0.93 -0.75 4.18 4.61 9icwA1 ILE 150 HB -0.04 -0.19 0.06 -0.04 1.89 1.68 9icwA1 ILE 150 HG12 -0.02 0.18 -0.16 -0.04 1.49 1.45 9icwA1 ILE 150 HG13 -0.04 0.18 -0.13 -0.04 1.21 1.18 9icwA1 ILE 150 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 9icwA1 ILE 150 HD13 -0.07 -0.05 -0.15 -0.04 0.88 0.57 9icwA1 PRO 151 HA 0.02 0.21 0.69 -0.51 4.44 4.86 9icwA1 PRO 151 HB2 0.03 -0.10 0.08 -0.04 2.28 2.25 9icwA1 PRO 151 HB3 0.03 0.10 0.13 -0.04 2.02 2.23 9icwA1 PRO 151 HG2 0.04 -0.07 0.11 -0.04 2.03 2.07 9icwA1 PRO 151 HG3 0.05 0.13 0.10 -0.04 2.03 2.27 9icwA1 PRO 151 HD2 -0.00 -0.01 0.16 -0.04 3.68 3.79 9icwA1 PRO 151 HD3 0.02 0.37 0.29 -0.04 3.65 4.29 9icwA1 ARG 152 H 0.04 1.11 0.39 -0.55 8.46 9.45 9icwA1 ARG 152 HA 0.05 -0.01 0.11 -0.75 4.34 3.74 9icwA1 ARG 152 HB2 0.26 -0.09 0.17 -0.04 1.90 2.19 9icwA1 ARG 152 HB3 0.18 0.09 0.03 -0.04 1.80 2.07 9icwA1 ARG 152 HG2 0.08 0.05 0.25 -0.04 1.67 2.01 9icwA1 ARG 152 HG3 0.07 -0.11 0.05 -0.04 1.67 1.63 9icwA1 ARG 152 HD2 0.04 -0.06 0.03 -0.04 3.22 3.19 9icwA1 ARG 152 HD3 0.12 -0.15 -0.01 -0.04 3.22 3.14 9icwA1 GLU 153 H 0.03 0.12 -0.35 -0.55 8.60 7.86 9icwA1 GLU 153 HA 0.04 0.09 0.43 -0.75 4.29 4.09 9icwA1 GLU 153 HB2 0.03 0.04 -0.01 -0.04 2.09 2.11 9icwA1 GLU 153 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 9icwA1 GLU 153 HG2 0.03 -0.05 0.00 -0.04 2.34 2.28 9icwA1 GLU 153 HG3 0.04 0.04 0.01 -0.04 2.34 2.38 9icwA1 GLU 154 H -0.01 0.76 -0.21 -0.55 8.60 8.60 9icwA1 GLU 154 HA -0.09 0.10 0.62 -0.75 4.29 4.17 9icwA1 GLU 154 HB2 -0.05 0.16 0.11 -0.04 2.09 2.27 9icwA1 GLU 154 HB3 -0.14 -0.03 -0.06 -0.04 1.99 1.72 9icwA1 GLU 154 HG2 -0.22 0.00 0.03 -0.04 2.34 2.11 9icwA1 GLU 154 HG3 0.03 -0.06 -0.02 -0.04 2.34 2.25 9icwA1 MET 155 H -0.06 0.41 -0.08 -0.55 8.47 8.19 9icwA1 MET 155 HA -0.22 -0.00 0.31 -0.75 4.52 3.85 9icwA1 MET 155 HB2 -0.06 0.14 0.15 -0.04 2.15 2.34 9icwA1 MET 155 HB3 -0.66 0.01 -0.05 -0.04 2.03 1.29 9icwA1 MET 155 HG2 -0.11 0.01 -0.23 -0.04 2.63 2.25 9icwA1 MET 155 HG3 -0.09 0.03 -0.21 -0.04 2.56 2.24 9icwA1 MET 155 HE3 -0.09 0.00 -0.22 -0.04 2.10 1.75 9icwA1 LEU 156 H 0.01 0.56 -0.24 -0.55 8.37 8.15 9icwA1 LEU 156 HA 0.10 0.01 0.32 -0.75 4.35 4.03 9icwA1 LEU 156 HB2 0.05 0.08 0.02 -0.04 1.64 1.74 9icwA1 LEU 156 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 9icwA1 LEU 156 HG 0.22 0.13 0.05 -0.04 1.64 1.99 9icwA1 LEU 156 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 9icwA1 LEU 156 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.04 9icwA1 GLN 157 H -0.05 0.25 -0.38 -0.55 8.47 7.74 9icwA1 GLN 157 HA -0.05 0.06 0.51 -0.75 4.36 4.13 9icwA1 GLN 157 HB2 -0.11 0.07 0.09 -0.04 2.15 2.15 9icwA1 GLN 157 HB3 -0.06 -0.03 0.09 -0.04 2.02 1.97 9icwA1 GLN 157 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 9icwA1 GLN 157 HG3 -0.03 0.19 0.17 -0.04 2.39 2.67 9icwA1 GLN 157 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 9icwA1 GLN 157 HE22 -0.01 0.27 0.04 -0.04 7.69 7.95 9icwA1 MET 158 H -0.10 0.54 -0.19 -0.55 8.47 8.18 9icwA1 MET 158 HA -0.10 0.04 0.44 -0.75 4.52 4.14 9icwA1 MET 158 HB2 -0.11 0.07 0.12 -0.04 2.15 2.19 9icwA1 MET 158 HB3 0.13 -0.06 -0.04 -0.04 2.03 2.02 9icwA1 MET 158 HG2 -0.00 -0.04 -0.08 -0.04 2.63 2.46 9icwA1 MET 158 HG3 -0.10 0.33 -0.19 -0.04 2.56 2.56 9icwA1 MET 158 HE3 -0.12 -0.02 -0.23 -0.04 2.10 1.69 9icwA1 GLN 159 H -0.15 0.82 0.05 -0.55 8.47 8.64 9icwA1 GLN 159 HA -0.10 -0.05 0.29 -0.75 4.36 3.74 9icwA1 GLN 159 HB2 -0.10 -0.02 0.05 -0.04 2.15 2.04 9icwA1 GLN 159 HB3 -0.02 0.13 0.11 -0.04 2.02 2.20 9icwA1 GLN 159 HG2 0.02 0.04 -0.70 -0.04 2.40 1.72 9icwA1 GLN 159 HG3 0.05 -0.10 -0.04 -0.04 2.39 2.26 9icwA1 GLN 159 HE21 0.16 -0.02 -0.03 -0.04 6.97 7.04 9icwA1 GLN 159 HE22 0.08 0.08 -0.07 -0.04 7.69 7.73 9icwA1 ASP 160 H -0.07 0.38 -0.55 -0.55 8.40 7.60 9icwA1 ASP 160 HA -0.04 -0.01 0.32 -0.75 4.63 4.14 9icwA1 ASP 160 HB2 -0.03 0.09 0.13 -0.04 2.71 2.86 9icwA1 ASP 160 HB3 -0.07 0.14 0.11 -0.04 2.70 2.83 9icwA1 ILE 161 H -0.21 0.48 -0.20 -0.55 8.25 7.77 9icwA1 ILE 161 HA -0.16 0.02 0.50 -0.75 4.18 3.79 9icwA1 ILE 161 HB -0.69 0.04 0.16 -0.04 1.89 1.35 9icwA1 ILE 161 HG12 -0.13 -0.08 0.02 -0.04 1.49 1.27 9icwA1 ILE 161 HG13 -0.19 0.53 0.23 -0.04 1.21 1.74 9icwA1 ILE 161 HG23 -0.29 -0.02 -0.09 -0.04 0.93 0.49 9icwA1 ILE 161 HD13 -0.08 -0.03 0.01 -0.04 0.88 0.74 9icwA1 VAL 162 H -0.37 0.63 -0.05 -0.55 8.24 7.91 9icwA1 VAL 162 HA -0.25 -0.01 0.35 -0.75 4.13 3.47 9icwA1 VAL 162 HB -0.15 0.05 0.04 -0.04 2.12 2.02 9icwA1 VAL 162 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.63 9icwA1 VAL 162 HG23 -0.34 0.04 -0.07 -0.04 0.95 0.54 9icwA1 LEU 163 H -0.09 0.58 -0.15 -0.55 8.37 8.16 9icwA1 LEU 163 HA -0.03 -0.04 0.37 -0.75 4.35 3.90 9icwA1 LEU 163 HB2 -0.02 0.10 0.04 -0.04 1.64 1.72 9icwA1 LEU 163 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 9icwA1 LEU 163 HG -0.02 0.40 0.10 -0.04 1.64 2.08 9icwA1 LEU 163 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.88 9icwA1 LEU 163 HD23 -0.00 -0.06 -0.18 -0.04 0.89 0.60 9icwA1 ASN 164 H -0.07 0.45 -0.25 -0.55 8.53 8.11 9icwA1 ASN 164 HA -0.02 0.03 0.51 -0.75 4.76 4.52 9icwA1 ASN 164 HB2 -0.06 0.11 0.14 -0.04 2.88 3.03 9icwA1 ASN 164 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.71 9icwA1 ASN 164 HD21 -0.03 -0.07 0.01 -0.04 7.03 6.90 9icwA1 ASN 164 HD22 -0.04 -0.03 -0.00 -0.04 7.74 7.62 9icwA1 GLU 165 H -0.09 0.64 -0.09 -0.55 8.60 8.51 9icwA1 GLU 165 HA -0.04 0.05 0.59 -0.75 4.29 4.14 9icwA1 GLU 165 HB2 -0.10 0.04 0.04 -0.04 2.09 2.03 9icwA1 GLU 165 HB3 -0.06 -0.09 -0.01 -0.04 1.99 1.79 9icwA1 GLU 165 HG2 -0.10 0.27 0.05 -0.04 2.34 2.52 9icwA1 GLU 165 HG3 -0.08 -0.03 -0.07 -0.04 2.34 2.11 9icwA1 VAL 166 H -0.07 0.62 -0.04 -0.55 8.24 8.20 9icwA1 VAL 166 HA -0.11 -0.04 0.34 -0.75 4.13 3.57 9icwA1 VAL 166 HB -0.03 0.10 0.02 -0.04 2.12 2.17 9icwA1 VAL 166 HG13 -0.15 -0.00 -0.18 -0.04 0.97 0.60 9icwA1 VAL 166 HG23 -0.15 0.03 -0.06 -0.04 0.95 0.74 9icwA1 LYS 167 H 0.00 0.40 -0.44 -0.55 8.42 7.84 9icwA1 LYS 167 HA 0.08 0.11 0.34 -0.75 4.32 4.10 9icwA1 LYS 167 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 9icwA1 LYS 167 HB3 0.01 0.09 0.14 -0.04 1.79 2.00 9icwA1 LYS 167 HG2 0.03 -0.04 -0.21 -0.04 1.46 1.20 9icwA1 LYS 167 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 9icwA1 LYS 167 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 9icwA1 LYS 167 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 9icwA1 LYS 167 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 9icwA1 LYS 167 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 9icwA1 LYS 168 H 0.01 0.44 -0.16 -0.55 8.42 8.15 9icwA1 LYS 168 HA 0.02 -0.00 0.26 -0.75 4.32 3.85 9icwA1 LYS 168 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.77 9icwA1 LYS 168 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 9icwA1 LYS 168 HG2 -0.01 0.40 0.22 -0.04 1.46 2.03 9icwA1 LYS 168 HG3 -0.01 0.00 0.16 -0.04 1.46 1.58 9icwA1 LYS 168 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 9icwA1 LYS 168 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 9icwA1 LYS 168 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 9icwA1 LYS 168 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 9icwA1 VAL 169 H 0.05 0.43 -0.20 -0.55 8.24 7.98 9icwA1 VAL 169 HA 0.06 -0.03 0.37 -0.75 4.13 3.78 9icwA1 VAL 169 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 9icwA1 VAL 169 HG13 0.18 0.02 0.04 -0.04 0.97 1.17 9icwA1 VAL 169 HG23 0.14 -0.05 -0.12 -0.04 0.95 0.87 9icwA1 ASP 170 H 0.21 0.67 -0.28 -0.55 8.40 8.45 9icwA1 ASP 170 HA 0.04 0.03 0.61 -0.75 4.63 4.55 9icwA1 ASP 170 HB2 0.02 0.19 -0.13 -0.04 2.71 2.74 9icwA1 ASP 170 HB3 -0.33 -0.05 -0.02 -0.04 2.70 2.26 9icwA1 SER 171 H 0.01 0.14 0.16 -0.55 8.46 8.22 9icwA1 SER 171 HA 0.03 0.19 0.53 -0.75 4.49 4.49 9icwA1 SER 171 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.01 9icwA1 SER 171 HB3 -0.02 -0.01 -0.09 -0.04 3.93 3.77 9icwA1 GLU 172 H -0.10 -0.02 -0.27 -0.55 8.60 7.67 9icwA1 GLU 172 HA -0.15 0.15 0.58 -0.75 4.29 4.12 9icwA1 GLU 172 HB2 -0.18 -0.04 0.09 -0.04 2.09 1.92 9icwA1 GLU 172 HB3 -0.84 -0.03 -0.04 -0.04 1.99 1.04 9icwA1 GLU 172 HG2 -0.28 -0.08 0.07 -0.04 2.34 2.01 9icwA1 GLU 172 HG3 -0.27 0.03 0.15 -0.04 2.34 2.21 9icwA1 TYR 173 H 0.01 0.40 -0.30 -0.55 8.29 7.84 9icwA1 TYR 173 HA -0.04 0.08 0.58 -0.75 4.56 4.44 9icwA1 TYR 173 HB2 0.02 0.21 -0.01 -0.04 3.06 3.24 9icwA1 TYR 173 HB3 0.02 -0.09 -0.13 -0.04 2.98 2.74 9icwA1 TYR 173 HD2 0.09 0.33 0.10 -0.04 7.15 7.63 9icwA1 TYR 173 HE2 0.03 -0.04 -0.11 -0.04 6.85 6.68 9icwA1 ILE 174 H 0.12 0.40 0.22 -0.55 8.25 8.44 9icwA1 ILE 174 HA 0.04 0.24 0.92 -0.75 4.18 4.62 9icwA1 ILE 174 HB -0.31 -0.12 0.09 -0.04 1.89 1.50 9icwA1 ILE 174 HG12 -0.02 0.15 -0.12 -0.04 1.49 1.46 9icwA1 ILE 174 HG13 -0.11 0.10 -0.29 -0.04 1.21 0.87 9icwA1 ILE 174 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 9icwA1 ILE 174 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 9icwA1 ALA 175 H 0.08 0.23 0.10 -0.55 8.40 8.27 9icwA1 ALA 175 HA 0.17 0.42 1.23 -0.75 4.34 5.41 9icwA1 ALA 175 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.32 9icwA1 THR 176 H 0.15 0.43 0.30 -0.55 8.28 8.61 9icwA1 THR 176 HA 0.13 0.14 0.76 -0.75 4.39 4.67 9icwA1 THR 176 HB 0.04 -0.07 0.02 -0.04 4.32 4.27 9icwA1 THR 176 HG23 0.09 0.01 -0.12 -0.04 1.22 1.16 9icwA1 VAL 177 H 0.14 0.21 0.10 -0.55 8.24 8.15 9icwA1 VAL 177 HA 0.07 0.20 1.06 -0.75 4.13 4.71 9icwA1 VAL 177 HB 0.31 -0.01 0.12 -0.04 2.12 2.49 9icwA1 VAL 177 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 9icwA1 VAL 177 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.74 9icwA1 CYS 178 H 0.06 0.43 0.26 -0.55 8.50 8.69 9icwA1 CYS 178 HA 0.11 0.19 0.72 -0.75 4.58 4.84 9icwA1 CYS 178 HB2 0.06 0.02 -0.01 -0.04 2.97 3.00 9icwA1 CYS 178 HB3 0.12 -0.03 -0.08 -0.04 2.97 2.95 9icwA1 GLY 179 H 0.09 0.23 0.04 -0.55 8.43 8.25 9icwA1 GLY 179 HA2 0.06 0.19 0.39 -0.51 4.01 4.15 9icwA1 GLY 179 HA3 0.07 0.08 0.76 -0.51 4.01 4.41 9icwA1 SER 180 H 0.06 0.16 0.21 -0.55 8.46 8.34 9icwA1 SER 180 HA 0.03 0.16 0.44 -0.75 4.49 4.37 9icwA1 SER 180 HB2 0.04 0.01 0.06 -0.04 3.95 4.01 9icwA1 SER 180 HB3 0.03 0.04 0.16 -0.04 3.93 4.12 9icwA1 PHE 181 H 0.21 0.10 -0.32 -0.55 8.34 7.78 9icwA1 PHE 181 HA -0.01 0.15 0.17 -0.75 4.62 4.18 9icwA1 PHE 181 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.05 9icwA1 PHE 181 HB3 -0.00 0.09 -0.17 -0.04 3.06 2.94 9icwA1 PHE 181 HD2 -0.00 0.11 -0.10 -0.04 7.28 7.25 9icwA1 PHE 181 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.25 9icwA1 PHE 181 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 9icwA1 ARG 182 H 0.13 0.23 -0.58 -0.55 8.46 7.68 9icwA1 ARG 182 HA -0.33 0.05 0.49 -0.75 4.34 3.79 9icwA1 ARG 182 HB2 0.08 0.31 0.10 -0.04 1.90 2.35 9icwA1 ARG 182 HB3 0.05 0.23 -0.01 -0.04 1.80 2.03 9icwA1 ARG 182 HG2 0.03 0.02 -0.05 -0.04 1.67 1.63 9icwA1 ARG 182 HG3 -0.04 -0.09 0.10 -0.04 1.67 1.60 9icwA1 ARG 182 HD2 0.04 0.02 0.07 -0.04 3.22 3.30 9icwA1 ARG 182 HD3 0.08 -0.04 -0.04 -0.04 3.22 3.18 9icwA1 ARG 183 H -0.02 0.17 -0.35 -0.55 8.46 7.71 9icwA1 ARG 183 HA -0.07 0.10 0.35 -0.75 4.34 3.96 9icwA1 ARG 183 HB2 -0.01 -0.08 0.12 -0.04 1.90 1.88 9icwA1 ARG 183 HB3 -0.05 -0.04 0.17 -0.04 1.80 1.85 9icwA1 ARG 183 HG2 -0.06 0.14 -0.08 -0.04 1.67 1.64 9icwA1 ARG 183 HG3 -0.00 0.13 -0.07 -0.04 1.67 1.68 9icwA1 ARG 183 HD2 -0.05 -0.09 -0.22 -0.04 3.22 2.83 9icwA1 ARG 183 HD3 0.00 0.14 -0.36 -0.04 3.22 2.96 9icwA1 GLY 184 H -0.14 0.21 -0.83 -0.55 8.43 7.13 9icwA1 GLY 184 HA2 -0.11 0.00 0.27 -0.51 4.01 3.66 9icwA1 GLY 184 HA3 -0.07 0.10 0.75 -0.51 4.01 4.28 9icwA1 ALA 185 H -0.01 0.15 -0.28 -0.55 8.40 7.71 9icwA1 ALA 185 HA 0.01 -0.09 0.35 -0.75 4.34 3.86 9icwA1 ALA 185 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.34 9icwA1 GLU 186 H 0.02 0.08 0.16 -0.55 8.60 8.32 9icwA1 GLU 186 HA 0.04 0.19 0.71 -0.75 4.29 4.49 9icwA1 GLU 186 HB2 0.02 -0.00 0.14 -0.04 2.09 2.20 9icwA1 GLU 186 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 9icwA1 GLU 186 HG2 0.01 0.07 -0.06 -0.04 2.34 2.32 9icwA1 GLU 186 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 9icwA1 SER 187 H 0.04 0.27 0.01 -0.55 8.46 8.23 9icwA1 SER 187 HA 0.03 0.19 0.92 -0.75 4.49 4.87 9icwA1 SER 187 HB2 0.02 0.02 -0.23 -0.04 3.95 3.71 9icwA1 SER 187 HB3 0.02 -0.02 -0.28 -0.04 3.93 3.61 9icwA1 SER 188 H 0.00 0.71 0.40 -0.55 8.46 9.03 9icwA1 SER 188 HA 0.01 0.16 0.83 -0.75 4.49 4.73 9icwA1 SER 188 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.90 9icwA1 SER 188 HB3 0.03 -0.09 0.16 -0.04 3.93 3.99 9icwA1 GLY 189 H -0.01 0.08 0.20 -0.55 8.43 8.15 9icwA1 GLY 189 HA2 -0.03 0.15 0.48 -0.51 4.01 4.10 9icwA1 GLY 189 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 9icwA1 ASP 190 H -0.06 0.09 0.14 -0.55 8.40 8.03 9icwA1 ASP 190 HA -0.10 0.17 0.60 -0.75 4.63 4.56 9icwA1 ASP 190 HB2 -0.13 0.13 -0.00 -0.04 2.71 2.66 9icwA1 ASP 190 HB3 -0.15 0.10 -0.07 -0.04 2.70 2.55 9icwA1 MET 191 H -0.09 0.71 0.30 -0.55 8.47 8.84 9icwA1 MET 191 HA -0.09 0.16 1.03 -0.75 4.52 4.86 9icwA1 MET 191 HB2 -0.10 0.01 -0.05 -0.04 2.15 1.97 9icwA1 MET 191 HB3 -0.04 0.06 0.09 -0.04 2.03 2.10 9icwA1 MET 191 HG2 0.01 -0.06 -0.17 -0.04 2.63 2.37 9icwA1 MET 191 HG3 -0.05 0.03 -0.39 -0.04 2.56 2.11 9icwA1 MET 191 HE3 -0.22 0.01 -0.08 -0.04 2.10 1.77 9icwA1 ASP 192 H -0.05 0.24 0.13 -0.55 8.40 8.16 9icwA1 ASP 192 HA -0.08 0.23 0.97 -0.75 4.63 5.00 9icwA1 ASP 192 HB2 -0.09 -0.01 -0.02 -0.04 2.71 2.55 9icwA1 ASP 192 HB3 -0.07 -0.08 0.12 -0.04 2.70 2.63 9icwA1 VAL 193 H -0.02 0.78 0.36 -0.55 8.24 8.80 9icwA1 VAL 193 HA 0.01 0.26 1.02 -0.75 4.13 4.68 9icwA1 VAL 193 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 9icwA1 VAL 193 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 9icwA1 VAL 193 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.73 9icwA1 LEU 194 H 0.04 0.62 0.39 -0.55 8.37 8.87 9icwA1 LEU 194 HA 0.05 0.13 0.79 -0.75 4.35 4.56 9icwA1 LEU 194 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 9icwA1 LEU 194 HB3 -0.14 0.01 -0.04 -0.04 1.64 1.43 9icwA1 LEU 194 HG 0.05 -0.01 -0.11 -0.04 1.64 1.53 9icwA1 LEU 194 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 9icwA1 LEU 194 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.78 9icwA1 LEU 195 H 0.18 0.75 0.38 -0.55 8.37 9.13 9icwA1 LEU 195 HA 0.21 0.37 1.34 -0.75 4.35 5.52 9icwA1 LEU 195 HB2 0.05 -0.08 -0.21 -0.04 1.64 1.36 9icwA1 LEU 195 HB3 0.10 -0.06 -0.07 -0.04 1.64 1.57 9icwA1 LEU 195 HG 0.09 0.07 -0.14 -0.04 1.64 1.62 9icwA1 LEU 195 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.78 9icwA1 LEU 195 HD23 -0.16 -0.02 -0.16 -0.04 0.89 0.50 9icwA1 THR 196 H 0.06 0.51 0.38 -0.55 8.28 8.68 9icwA1 THR 196 HA 0.23 0.19 0.99 -0.75 4.39 5.04 9icwA1 THR 196 HB -0.02 0.01 -0.08 -0.04 4.32 4.19 9icwA1 THR 196 HG23 -1.01 0.01 -0.07 -0.04 1.22 0.11 9icwA1 HIS 197 H 0.18 0.37 0.28 -0.55 8.41 8.70 9icwA1 HIS 197 HA -0.02 0.28 0.57 -0.75 4.63 4.70 9icwA1 HIS 197 HB2 0.12 0.14 -0.30 -0.04 3.26 3.19 9icwA1 HIS 197 HB3 0.10 -0.06 -0.13 -0.04 3.20 3.07 9icwA1 HIS 197 HD2 -1.40 0.05 -0.11 -0.04 6.97 5.47 9icwA1 HIS 197 HE1 -0.11 0.01 0.01 -0.04 7.75 7.62 9icwA1 PRO 198 HA 0.00 0.07 0.50 -0.51 4.44 4.50 9icwA1 PRO 198 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 9icwA1 PRO 198 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 9icwA1 PRO 198 HG2 -0.31 0.03 0.12 -0.04 2.03 1.82 9icwA1 PRO 198 HG3 -0.19 0.11 0.13 -0.04 2.03 2.04 9icwA1 PRO 198 HD2 -1.71 0.06 0.18 -0.04 3.68 2.17 9icwA1 PRO 198 HD3 -0.46 0.40 0.24 -0.04 3.65 3.80 9icwA1 SER 199 H 0.50 0.15 -0.14 -0.55 8.46 8.42 9icwA1 SER 199 HA 0.11 0.10 0.43 -0.75 4.49 4.37 9icwA1 SER 199 HB2 0.19 0.01 0.07 -0.04 3.95 4.18 9icwA1 SER 199 HB3 0.19 -0.01 -0.00 -0.04 3.93 4.06 9icwA1 PHE 200 H 0.20 0.33 -0.81 -0.55 8.34 7.51 9icwA1 PHE 200 HA 0.03 0.11 0.65 -0.75 4.62 4.66 9icwA1 PHE 200 HB2 0.02 0.11 -0.20 -0.04 3.15 3.04 9icwA1 PHE 200 HB3 0.08 -0.02 -0.06 -0.04 3.06 3.03 9icwA1 PHE 200 HD2 0.06 0.09 -0.19 -0.04 7.28 7.20 9icwA1 PHE 200 HE2 0.07 -0.04 -0.44 -0.04 7.38 6.92 9icwA1 PHE 200 HZ 0.06 0.04 -0.16 -0.04 7.32 7.22 9icwA1 THR 201 H -0.21 0.37 0.12 -0.55 8.28 8.02 9icwA1 THR 201 HA -0.49 -0.05 0.61 -0.75 4.39 3.71 9icwA1 THR 201 HB -0.10 0.09 0.03 -0.04 4.32 4.31 9icwA1 THR 201 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 9icwA1 SER 202 H -0.19 0.09 0.12 -0.55 8.46 7.94 9icwA1 SER 202 HA -0.12 0.08 0.35 -0.75 4.49 4.03 9icwA1 SER 202 HB2 -0.07 -0.07 0.14 -0.04 3.95 3.91 9icwA1 SER 202 HB3 -0.06 0.02 0.03 -0.04 3.93 3.89 9icwA1 GLU 203 H -0.06 -0.06 -0.17 -0.55 8.60 7.76 9icwA1 GLU 203 HA -0.02 0.13 0.70 -0.75 4.29 4.34 9icwA1 GLU 203 HB2 -0.02 -0.09 0.11 -0.04 2.09 2.06 9icwA1 GLU 203 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 9icwA1 GLU 203 HG2 -0.01 0.03 0.00 -0.04 2.34 2.31 9icwA1 GLU 203 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.26 9icwA1 SER 204 H -0.02 -0.08 0.07 -0.55 8.46 7.87 9icwA1 SER 204 HA 0.03 -0.04 0.34 -0.75 4.49 4.06 9icwA1 SER 204 HB2 0.06 0.10 0.01 -0.04 3.95 4.09 9icwA1 SER 204 HB3 -0.02 -0.10 0.18 -0.04 3.93 3.95 9icwA1 THR 205 H 0.04 0.05 0.17 -0.55 8.28 7.99 9icwA1 THR 205 HA 0.07 0.26 0.95 -0.75 4.39 4.92 9icwA1 THR 205 HB 0.03 0.03 0.14 -0.04 4.32 4.48 9icwA1 THR 205 HG23 0.02 -0.02 0.14 -0.04 1.22 1.33 9icwA1 LYS 206 H 0.16 0.25 0.24 -0.55 8.42 8.52 9icwA1 LYS 206 HA 0.21 0.04 0.28 -0.75 4.32 4.10 9icwA1 LYS 206 HB2 0.04 0.08 -0.29 -0.04 1.87 1.66 9icwA1 LYS 206 HB3 0.01 -0.20 0.07 -0.04 1.79 1.63 9icwA1 LYS 206 HG2 0.07 0.01 0.01 -0.04 1.46 1.51 9icwA1 LYS 206 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 9icwA1 LYS 206 HD2 0.09 -0.05 0.03 -0.04 1.69 1.72 9icwA1 LYS 206 HD3 0.22 0.11 0.09 -0.04 1.68 2.06 9icwA1 LYS 206 HE2 0.09 0.03 0.01 -0.04 2.99 3.08 9icwA1 LYS 206 HE3 0.07 -0.05 -0.01 -0.04 2.99 2.96 9icwA1 GLN 207 H -0.05 0.10 -0.10 -0.55 8.47 7.87 9icwA1 GLN 207 HA -0.05 0.07 0.44 -0.75 4.36 4.06 9icwA1 GLN 207 HB2 -0.00 0.26 -0.13 -0.04 2.15 2.23 9icwA1 GLN 207 HB3 -0.12 -0.13 0.08 -0.04 2.02 1.80 9icwA1 GLN 207 HG2 -0.06 -0.13 0.11 -0.04 2.40 2.28 9icwA1 GLN 207 HG3 -0.03 0.18 0.19 -0.04 2.39 2.70 9icwA1 GLN 207 HE21 -0.10 0.02 -0.01 -0.04 6.97 6.83 9icwA1 GLN 207 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.58 9icwA1 PRO 208 HA -0.02 0.25 0.64 -0.51 4.44 4.79 9icwA1 PRO 208 HB2 -0.30 0.05 0.00 -0.04 2.28 2.00 9icwA1 PRO 208 HB3 -0.06 0.06 0.14 -0.04 2.02 2.12 9icwA1 PRO 208 HG2 -0.11 0.08 0.09 -0.04 2.03 2.05 9icwA1 PRO 208 HG3 -0.05 0.08 0.08 -0.04 2.03 2.09 9icwA1 PRO 208 HD2 -0.07 0.14 0.22 -0.04 3.68 3.93 9icwA1 PRO 208 HD3 -0.04 0.14 0.13 -0.04 3.65 3.84 9icwA1 LYS 209 H -0.10 0.20 -0.00 -0.55 8.42 7.97 9icwA1 LYS 209 HA -0.06 0.05 0.32 -0.75 4.32 3.88 9icwA1 LYS 209 HB2 -0.06 0.02 0.06 -0.04 1.87 1.85 9icwA1 LYS 209 HB3 -0.03 0.07 -0.07 -0.04 1.79 1.72 9icwA1 LYS 209 HG2 -0.08 0.02 0.04 -0.04 1.46 1.39 9icwA1 LYS 209 HG3 -0.05 0.07 0.01 -0.04 1.46 1.45 9icwA1 LYS 209 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 9icwA1 LYS 209 HD3 -0.21 -0.08 -0.09 -0.04 1.68 1.26 9icwA1 LYS 209 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.82 9icwA1 LYS 209 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.92 9icwA1 LEU 210 H -0.07 0.09 -0.66 -0.55 8.37 7.19 9icwA1 LEU 210 HA 0.05 0.04 0.19 -0.75 4.35 3.87 9icwA1 LEU 210 HB2 -0.18 0.30 0.02 -0.04 1.64 1.75 9icwA1 LEU 210 HB3 -0.02 -0.00 -0.17 -0.04 1.64 1.41 9icwA1 LEU 210 HG -0.16 -0.08 -0.04 -0.04 1.64 1.32 9icwA1 LEU 210 HD13 -0.19 0.03 -0.16 -0.04 0.93 0.57 9icwA1 LEU 210 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 9icwA1 LEU 211 H 0.03 0.38 -0.22 -0.55 8.37 8.02 9icwA1 LEU 211 HA -0.06 0.12 0.61 -0.75 4.35 4.27 9icwA1 LEU 211 HB2 -0.04 -0.01 -0.06 -0.04 1.64 1.49 9icwA1 LEU 211 HB3 0.03 0.11 -0.00 -0.04 1.64 1.73 9icwA1 LEU 211 HG -0.16 -0.04 -0.39 -0.04 1.64 1.02 9icwA1 LEU 211 HD13 -0.06 -0.00 -0.18 -0.04 0.93 0.65 9icwA1 LEU 211 HD23 -0.04 0.01 -0.36 -0.04 0.89 0.46 9icwA1 HIS 212 H 0.27 0.39 -0.03 -0.55 8.41 8.49 9icwA1 HIS 212 HA -0.07 -0.00 0.36 -0.75 4.63 4.16 9icwA1 HIS 212 HB2 -0.03 -0.01 -0.00 -0.04 3.26 3.18 9icwA1 HIS 212 HB3 -0.03 -0.00 -0.00 -0.04 3.20 3.12 9icwA1 HIS 212 HD2 -0.01 0.00 -0.06 -0.04 6.97 6.86 9icwA1 HIS 212 HE1 -0.01 -0.09 -0.09 -0.04 7.75 7.53 9icwA1 GLN 213 H 0.06 0.83 -0.14 -0.55 8.47 8.67 9icwA1 GLN 213 HA 0.01 0.03 0.36 -0.75 4.36 4.01 9icwA1 GLN 213 HB2 0.08 0.09 0.01 -0.04 2.15 2.29 9icwA1 GLN 213 HB3 0.05 0.01 -0.13 -0.04 2.02 1.91 9icwA1 GLN 213 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.36 9icwA1 GLN 213 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.33 9icwA1 GLN 213 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 9icwA1 GLN 213 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 9icwA1 VAL 214 H -0.08 0.29 -0.32 -0.55 8.24 7.58 9icwA1 VAL 214 HA -0.12 0.08 0.43 -0.75 4.13 3.76 9icwA1 VAL 214 HB -0.25 -0.03 0.02 -0.04 2.12 1.82 9icwA1 VAL 214 HG13 -0.53 0.06 0.03 -0.04 0.97 0.49 9icwA1 VAL 214 HG23 -0.23 0.03 -0.13 -0.04 0.95 0.58 9icwA1 VAL 215 H -0.19 0.49 -0.09 -0.55 8.24 7.90 9icwA1 VAL 215 HA -0.34 0.00 0.29 -0.75 4.13 3.33 9icwA1 VAL 215 HB -0.27 0.04 0.05 -0.04 2.12 1.90 9icwA1 VAL 215 HG13 -0.45 -0.01 -0.18 -0.04 0.97 0.30 9icwA1 VAL 215 HG23 -0.64 0.03 -0.06 -0.04 0.95 0.24 9icwA1 GLU 216 H -0.09 0.49 -0.40 -0.55 8.60 8.05 9icwA1 GLU 216 HA -0.06 -0.01 0.33 -0.75 4.29 3.80 9icwA1 GLU 216 HB2 -0.02 0.22 0.16 -0.04 2.09 2.40 9icwA1 GLU 216 HB3 -0.03 0.24 0.14 -0.04 1.99 2.30 9icwA1 GLU 216 HG2 -0.02 -0.01 -0.08 -0.04 2.34 2.18 9icwA1 GLU 216 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 9icwA1 GLN 217 H -0.07 0.51 -0.09 -0.55 8.47 8.27 9icwA1 GLN 217 HA -0.04 0.00 0.49 -0.75 4.36 4.06 9icwA1 GLN 217 HB2 -0.04 0.06 0.14 -0.04 2.15 2.27 9icwA1 GLN 217 HB3 -0.07 0.06 0.14 -0.04 2.02 2.11 9icwA1 GLN 217 HG2 -0.03 0.07 0.01 -0.04 2.40 2.42 9icwA1 GLN 217 HG3 -0.04 -0.05 -0.12 -0.04 2.39 2.14 9icwA1 GLN 217 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 9icwA1 GLN 217 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.62 9icwA1 LEU 218 H -0.08 0.64 -0.13 -0.55 8.37 8.25 9icwA1 LEU 218 HA 0.00 0.01 0.36 -0.75 4.35 3.97 9icwA1 LEU 218 HB2 -0.09 0.18 0.08 -0.04 1.64 1.77 9icwA1 LEU 218 HB3 0.08 -0.10 -0.05 -0.04 1.64 1.53 9icwA1 LEU 218 HG 0.08 -0.05 -0.05 -0.04 1.64 1.57 9icwA1 LEU 218 HD13 -0.09 0.03 -0.09 -0.04 0.93 0.74 9icwA1 LEU 218 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.64 9icwA1 GLN 219 H -0.06 0.38 -0.40 -0.55 8.47 7.85 9icwA1 GLN 219 HA -0.02 0.12 0.85 -0.75 4.36 4.56 9icwA1 GLN 219 HB2 -0.04 0.01 -0.09 -0.04 2.15 1.98 9icwA1 GLN 219 HB3 -0.01 0.09 0.05 -0.04 2.02 2.12 9icwA1 GLN 219 HG2 -0.04 -0.09 -0.10 -0.04 2.40 2.13 9icwA1 GLN 219 HG3 -0.07 0.26 0.12 -0.04 2.39 2.67 9icwA1 GLN 219 HE21 0.03 -0.07 -0.13 -0.04 6.97 6.76 9icwA1 GLN 219 HE22 0.03 0.09 -0.15 -0.04 7.69 7.62 9icwA1 LYS 220 H -0.08 0.43 -0.09 -0.55 8.42 8.13 9icwA1 LYS 220 HA -0.13 -0.02 0.43 -0.75 4.32 3.84 9icwA1 LYS 220 HB2 -0.06 0.06 0.23 -0.04 1.87 2.06 9icwA1 LYS 220 HB3 -0.06 0.04 0.27 -0.04 1.79 2.00 9icwA1 LYS 220 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.32 9icwA1 LYS 220 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 9icwA1 LYS 220 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 9icwA1 LYS 220 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 9icwA1 LYS 220 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 9icwA1 LYS 220 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 9icwA1 VAL 221 H -0.07 0.53 -0.05 -0.55 8.24 8.10 9icwA1 VAL 221 HA -0.06 0.07 0.37 -0.75 4.13 3.76 9icwA1 VAL 221 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 9icwA1 VAL 221 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 9icwA1 VAL 221 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 9icwA1 HIS 222 H -0.21 0.26 -0.88 -0.55 8.41 7.03 9icwA1 HIS 222 HA 0.04 0.17 0.36 -0.75 4.63 4.44 9icwA1 HIS 222 HB2 0.05 0.08 0.31 -0.04 3.26 3.67 9icwA1 HIS 222 HB3 0.04 -0.10 0.23 -0.04 3.20 3.33 9icwA1 HIS 222 HD2 0.03 0.04 -0.17 -0.04 6.97 6.83 9icwA1 HIS 222 HE1 0.03 -0.10 0.03 -0.04 7.75 7.66 9icwA1 PHE 223 H 0.18 0.45 0.04 -0.55 8.34 8.45 9icwA1 PHE 223 HA 0.01 0.28 0.79 -0.75 4.62 4.95 9icwA1 PHE 223 HB2 -0.02 0.03 -0.03 -0.04 3.15 3.10 9icwA1 PHE 223 HB3 -0.03 0.02 0.11 -0.04 3.06 3.12 9icwA1 PHE 223 HD2 -0.05 0.07 -0.14 -0.04 7.28 7.13 9icwA1 PHE 223 HE2 -0.08 -0.03 -0.15 -0.04 7.38 7.08 9icwA1 PHE 223 HZ -0.09 -0.05 -0.12 -0.04 7.32 7.02 9icwA1 ILE 224 H 0.08 0.32 -0.05 -0.55 8.25 8.05 9icwA1 ILE 224 HA -0.15 0.13 0.83 -0.75 4.18 4.23 9icwA1 ILE 224 HB 0.01 -0.02 -0.13 -0.04 1.89 1.71 9icwA1 ILE 224 HG12 0.10 -0.00 -0.10 -0.04 1.49 1.45 9icwA1 ILE 224 HG13 0.07 -0.05 -0.21 -0.04 1.21 0.97 9icwA1 ILE 224 HG23 0.10 -0.00 -0.26 -0.04 0.93 0.73 9icwA1 ILE 224 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.53 9icwA1 THR 225 H -0.01 0.93 0.40 -0.55 8.28 9.05 9icwA1 THR 225 HA 0.09 0.25 0.99 -0.75 4.39 4.97 9icwA1 THR 225 HB 0.16 -0.05 -0.04 -0.04 4.32 4.35 9icwA1 THR 225 HG23 0.05 0.02 -0.28 -0.04 1.22 0.97 9icwA1 ASP 226 H 0.10 0.28 0.25 -0.55 8.40 8.49 9icwA1 ASP 226 HA 0.14 0.16 0.62 -0.75 4.63 4.80 9icwA1 ASP 226 HB2 0.14 -0.07 -0.15 -0.04 2.71 2.58 9icwA1 ASP 226 HB3 0.15 0.03 -0.01 -0.04 2.70 2.83 9icwA1 THR 227 H 0.20 0.24 0.11 -0.55 8.28 8.28 9icwA1 THR 227 HA 0.05 0.12 0.89 -0.75 4.39 4.70 9icwA1 THR 227 HB 0.10 0.02 0.01 -0.04 4.32 4.41 9icwA1 THR 227 HG23 0.18 -0.01 -0.19 -0.04 1.22 1.16 9icwA1 LEU 228 H -0.25 0.82 0.45 -0.55 8.37 8.85 9icwA1 LEU 228 HA -0.11 0.05 0.66 -0.75 4.35 4.19 9icwA1 LEU 228 HB2 -0.32 0.18 -0.09 -0.04 1.64 1.37 9icwA1 LEU 228 HB3 -0.34 -0.06 -0.02 -0.04 1.64 1.17 9icwA1 LEU 228 HG -0.99 -0.06 -0.03 -0.04 1.64 0.51 9icwA1 LEU 228 HD13 -0.12 0.01 -0.22 -0.04 0.93 0.55 9icwA1 LEU 228 HD23 -0.27 0.03 -0.15 -0.04 0.89 0.46 9icwA1 SER 229 H -0.30 0.42 0.37 -0.55 8.46 8.40 9icwA1 SER 229 HA -0.02 0.13 0.68 -0.75 4.49 4.53 9icwA1 SER 229 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 9icwA1 SER 229 HB3 -0.01 0.10 -0.18 -0.04 3.93 3.80 9icwA1 LYS 230 H 0.01 0.24 0.10 -0.55 8.42 8.21 9icwA1 LYS 230 HA 0.06 0.21 1.29 -0.75 4.32 5.12 9icwA1 LYS 230 HB2 0.18 -0.03 -0.09 -0.04 1.87 1.88 9icwA1 LYS 230 HB3 0.05 0.00 0.16 -0.04 1.79 1.96 9icwA1 LYS 230 HG2 -0.11 0.20 -0.16 -0.04 1.46 1.34 9icwA1 LYS 230 HG3 0.20 -0.04 0.00 -0.04 1.46 1.58 9icwA1 LYS 230 HD2 -0.21 -0.00 -0.09 -0.04 1.69 1.34 9icwA1 LYS 230 HD3 -0.28 -0.03 -0.08 -0.04 1.68 1.25 9icwA1 LYS 230 HE2 0.10 -0.02 -0.07 -0.04 2.99 2.96 9icwA1 LYS 230 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 9icwA1 GLY 231 H 0.02 0.70 0.26 -0.55 8.43 8.88 9icwA1 GLY 231 HA2 0.06 0.25 0.96 -0.51 4.01 4.76 9icwA1 GLY 231 HA3 0.04 -0.04 0.44 -0.51 4.01 3.94 9icwA1 GLU 232 H 0.07 0.18 0.16 -0.55 8.60 8.47 9icwA1 GLU 232 HA 0.23 0.39 1.16 -0.75 4.29 5.31 9icwA1 GLU 232 HB2 0.09 -0.04 0.26 -0.04 2.09 2.36 9icwA1 GLU 232 HB3 0.14 0.03 0.07 -0.04 1.99 2.19 9icwA1 GLU 232 HG2 0.06 -0.04 0.08 -0.04 2.34 2.40 9icwA1 GLU 232 HG3 0.05 0.04 -0.10 -0.04 2.34 2.29 9icwA1 THR 233 H 0.05 -0.21 -0.16 -0.55 8.28 7.41 9icwA1 THR 233 HA 0.01 0.20 0.74 -0.75 4.39 4.58 9icwA1 THR 233 HB 0.11 0.13 0.15 -0.04 4.32 4.67 9icwA1 THR 233 HG23 0.05 -0.00 -0.17 -0.04 1.22 1.05 9icwA1 LYS 234 H 0.04 -0.16 0.04 -0.55 8.42 7.79 9icwA1 LYS 234 HA 0.06 0.25 0.90 -0.75 4.32 4.77 9icwA1 LYS 234 HB2 0.05 0.06 -0.17 -0.04 1.87 1.77 9icwA1 LYS 234 HB3 0.03 -0.09 0.03 -0.04 1.79 1.72 9icwA1 LYS 234 HG2 -0.02 -0.00 -0.28 -0.04 1.46 1.12 9icwA1 LYS 234 HG3 0.01 0.07 -0.00 -0.04 1.46 1.50 9icwA1 LYS 234 HD2 0.04 0.04 -0.06 -0.04 1.69 1.66 9icwA1 LYS 234 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.53 9icwA1 LYS 234 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 9icwA1 LYS 234 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.87 9icwA1 PHE 235 H 0.14 0.77 0.39 -0.55 8.34 9.09 9icwA1 PHE 235 HA -0.06 0.25 1.20 -0.75 4.62 5.26 9icwA1 PHE 235 HB2 -0.11 -0.01 -0.01 -0.04 3.15 2.98 9icwA1 PHE 235 HB3 -0.07 0.13 0.17 -0.04 3.06 3.24 9icwA1 PHE 235 HD2 -0.07 -0.10 -0.03 -0.04 7.28 7.04 9icwA1 PHE 235 HE2 -0.04 -0.01 -0.17 -0.04 7.38 7.13 9icwA1 PHE 235 HZ -0.03 0.04 -0.06 -0.04 7.32 7.22 9icwA1 MET 236 H -0.69 0.77 0.45 -0.55 8.47 8.46 9icwA1 MET 236 HA -0.46 0.18 0.98 -0.75 4.52 4.47 9icwA1 MET 236 HB2 -0.27 -0.11 0.20 -0.04 2.15 1.93 9icwA1 MET 236 HB3 -0.29 0.07 0.05 -0.04 2.03 1.83 9icwA1 MET 236 HG2 -0.17 0.06 0.01 -0.04 2.63 2.49 9icwA1 MET 236 HG3 -0.17 -0.06 -0.30 -0.04 2.56 1.99 9icwA1 MET 236 HE3 -0.06 -0.00 -0.07 -0.04 2.10 1.93 9icwA1 GLY 237 H -0.39 1.11 0.44 -0.55 8.43 9.04 9icwA1 GLY 237 HA2 -0.27 -0.01 1.08 -0.51 4.01 4.31 9icwA1 GLY 237 HA3 -0.10 0.05 0.47 -0.51 4.01 3.92 9icwA1 VAL 238 H 0.07 0.48 0.34 -0.55 8.24 8.59 9icwA1 VAL 238 HA -0.05 0.36 0.86 -0.75 4.13 4.54 9icwA1 VAL 238 HB 0.08 -0.15 0.10 -0.04 2.12 2.12 9icwA1 VAL 238 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.76 9icwA1 VAL 238 HG23 0.16 -0.02 -0.39 -0.04 0.95 0.67 9icwA1 CYS 239 H -0.15 0.58 0.38 -0.55 8.50 8.75 9icwA1 CYS 239 HA -0.31 0.24 1.43 -0.75 4.58 5.19 9icwA1 CYS 239 HB2 -1.84 0.06 0.05 -0.04 2.97 1.20 9icwA1 CYS 239 HB3 -0.53 -0.11 -0.19 -0.04 2.97 2.10 9icwA1 GLN 240 H -0.70 0.69 0.29 -0.55 8.47 8.20 9icwA1 GLN 240 HA -0.30 0.00 0.65 -0.75 4.36 3.96 9icwA1 GLN 240 HB2 -0.45 -0.02 -0.30 -0.04 2.15 1.34 9icwA1 GLN 240 HB3 -0.20 0.05 -0.06 -0.04 2.02 1.77 9icwA1 GLN 240 HG2 -0.10 0.09 -0.47 -0.04 2.40 1.88 9icwA1 GLN 240 HG3 -0.31 0.17 -0.11 -0.04 2.39 2.10 9icwA1 GLN 240 HE21 -0.16 -0.14 -0.05 -0.04 6.97 6.58 9icwA1 GLN 240 HE22 -0.25 0.83 0.03 -0.04 7.69 8.26 9icwA1 LEU 241 H -0.16 0.13 0.09 -0.55 8.37 7.88 9icwA1 LEU 241 HA 0.10 0.08 0.43 -0.75 4.35 4.21 9icwA1 LEU 241 HB2 -0.70 -0.06 0.15 -0.04 1.64 0.99 9icwA1 LEU 241 HB3 -0.30 0.10 -0.07 -0.04 1.64 1.33 9icwA1 LEU 241 HG -0.16 -0.05 0.01 -0.04 1.64 1.39 9icwA1 LEU 241 HD13 -0.69 -0.00 0.01 -0.04 0.93 0.21 9icwA1 LEU 241 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 9icwA1 PRO 242 HA 0.06 0.01 0.36 -0.51 4.44 4.36 9icwA1 PRO 242 HB2 0.06 0.05 -0.14 -0.04 2.28 2.22 9icwA1 PRO 242 HB3 0.07 0.11 0.12 -0.04 2.02 2.28 9icwA1 PRO 242 HG2 0.06 -0.03 0.01 -0.04 2.03 2.03 9icwA1 PRO 242 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 9icwA1 PRO 242 HD2 0.04 0.04 0.01 -0.04 3.68 3.73 9icwA1 PRO 242 HD3 0.13 0.18 0.28 -0.04 3.65 4.20 9icwA1 SER 243 H 0.06 0.14 0.21 -0.55 8.46 8.32 9icwA1 SER 243 HA 0.07 0.07 0.72 -0.75 4.49 4.60 9icwA1 SER 243 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 9icwA1 SER 243 HB3 -0.04 0.01 0.05 -0.04 3.93 3.92 9icwA1 LYS 244 H 0.06 0.17 0.16 -0.55 8.42 8.26 9icwA1 LYS 244 HA 0.04 0.11 0.27 -0.75 4.32 3.98 9icwA1 LYS 244 HB2 0.01 -0.23 0.16 -0.04 1.87 1.77 9icwA1 LYS 244 HB3 0.03 0.06 0.11 -0.04 1.79 1.95 9icwA1 LYS 244 HG2 0.09 0.07 0.17 -0.04 1.46 1.75 9icwA1 LYS 244 HG3 0.04 -0.01 0.07 -0.04 1.46 1.52 9icwA1 LYS 244 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 9icwA1 LYS 244 HD3 0.10 0.08 0.02 -0.04 1.68 1.83 9icwA1 LYS 244 HE2 0.26 0.03 0.03 -0.04 2.99 3.26 9icwA1 LYS 244 HE3 0.11 -0.04 0.01 -0.04 2.99 3.03 9icwA1 ASN 245 H 0.01 0.15 -0.01 -0.55 8.53 8.13 9icwA1 ASN 245 HA 0.00 0.16 0.67 -0.75 4.76 4.84 9icwA1 ASN 245 HB2 -0.00 0.04 0.13 -0.04 2.88 3.00 9icwA1 ASN 245 HB3 0.00 0.05 0.06 -0.04 2.79 2.86 9icwA1 ASN 245 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 9icwA1 ASN 245 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 9icwA1 ASP 246 H -0.01 0.36 -0.41 -0.55 8.40 7.79 9icwA1 ASP 246 HA -0.03 -0.21 0.15 -0.75 4.63 3.79 9icwA1 ASP 246 HB2 -0.01 0.09 -0.00 -0.04 2.71 2.75 9icwA1 ASP 246 HB3 -0.01 0.03 -0.08 -0.04 2.70 2.59 9icwA1 GLU 247 H -0.04 -0.01 -0.02 -0.55 8.60 7.98 9icwA1 GLU 247 HA -0.02 0.06 0.40 -0.75 4.29 3.98 9icwA1 GLU 247 HB2 -0.03 0.04 -0.04 -0.04 2.09 2.02 9icwA1 GLU 247 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 9icwA1 GLU 247 HG2 -0.01 0.36 0.33 -0.04 2.34 2.98 9icwA1 GLU 247 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 9icwA1 LYS 248 H -0.07 0.18 0.05 -0.55 8.42 8.02 9icwA1 LYS 248 HA -0.10 0.24 1.05 -0.75 4.32 4.75 9icwA1 LYS 248 HB2 -0.18 0.10 0.02 -0.04 1.87 1.76 9icwA1 LYS 248 HB3 -0.10 0.00 -0.05 -0.04 1.79 1.61 9icwA1 LYS 248 HG2 -0.27 -0.01 0.08 -0.04 1.46 1.22 9icwA1 LYS 248 HG3 -0.17 0.03 -0.01 -0.04 1.46 1.27 9icwA1 LYS 248 HD2 -0.07 -0.09 0.03 -0.04 1.69 1.53 9icwA1 LYS 248 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 9icwA1 LYS 248 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.88 9icwA1 LYS 248 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.94 9icwA1 GLU 249 H -0.11 0.21 0.12 -0.55 8.60 8.28 9icwA1 GLU 249 HA -0.13 0.10 0.85 -0.75 4.29 4.35 9icwA1 GLU 249 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 9icwA1 GLU 249 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.95 9icwA1 GLU 249 HG2 -0.00 0.09 -0.15 -0.04 2.34 2.24 9icwA1 GLU 249 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 9icwA1 TYR 250 H 0.10 0.20 0.11 -0.55 8.29 8.15 9icwA1 TYR 250 HA -0.03 0.20 0.97 -0.75 4.56 4.95 9icwA1 TYR 250 HB2 -0.10 0.04 0.10 -0.04 3.06 3.06 9icwA1 TYR 250 HB3 -0.07 0.08 0.12 -0.04 2.98 3.07 9icwA1 TYR 250 HD2 -0.03 0.21 0.01 -0.04 7.15 7.31 9icwA1 TYR 250 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 9icwA1 PRO 251 HA 0.07 0.01 0.44 -0.51 4.44 4.46 9icwA1 PRO 251 HB2 0.06 0.17 -0.07 -0.04 2.28 2.40 9icwA1 PRO 251 HB3 0.07 -0.02 0.16 -0.04 2.02 2.19 9icwA1 PRO 251 HG2 0.09 0.05 0.08 -0.04 2.03 2.21 9icwA1 PRO 251 HG3 0.07 0.03 0.11 -0.04 2.03 2.19 9icwA1 PRO 251 HD2 0.33 0.06 0.24 -0.04 3.68 4.27 9icwA1 PRO 251 HD3 0.08 0.19 0.25 -0.04 3.65 4.13 9icwA1 HIS 252 H 0.13 0.03 0.20 -0.55 8.41 8.22 9icwA1 HIS 252 HA -0.16 0.23 0.74 -0.75 4.63 4.69 9icwA1 HIS 252 HB2 -0.73 -0.08 0.13 -0.04 3.26 2.54 9icwA1 HIS 252 HB3 -0.64 -0.02 -0.03 -0.04 3.20 2.48 9icwA1 HIS 252 HD2 -0.26 -0.04 -0.16 -0.04 6.97 6.47 9icwA1 HIS 252 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.70 9icwA1 ARG 253 H -0.10 0.55 0.32 -0.55 8.46 8.67 9icwA1 ARG 253 HA 0.02 0.25 0.97 -0.75 4.34 4.83 9icwA1 ARG 253 HB2 -0.10 -0.02 -0.00 -0.04 1.90 1.74 9icwA1 ARG 253 HB3 -0.09 -0.04 -0.02 -0.04 1.80 1.61 9icwA1 ARG 253 HG2 -0.04 0.04 -0.06 -0.04 1.67 1.58 9icwA1 ARG 253 HG3 0.01 0.21 -0.32 -0.04 1.67 1.53 9icwA1 ARG 253 HD2 -0.05 0.15 -0.23 -0.04 3.22 3.06 9icwA1 ARG 253 HD3 -0.07 -0.13 -0.11 -0.04 3.22 2.88 9icwA1 ARG 254 H -0.21 0.29 0.24 -0.55 8.46 8.22 9icwA1 ARG 254 HA -0.28 0.20 0.80 -0.75 4.34 4.32 9icwA1 ARG 254 HB2 -0.31 0.04 0.23 -0.04 1.90 1.83 9icwA1 ARG 254 HB3 -0.29 -0.05 -0.07 -0.04 1.80 1.35 9icwA1 ARG 254 HG2 -1.44 0.03 0.02 -0.04 1.67 0.24 9icwA1 ARG 254 HG3 -0.66 0.03 0.03 -0.04 1.67 1.03 9icwA1 ARG 254 HD2 -0.47 0.16 0.06 -0.04 3.22 2.92 9icwA1 ARG 254 HD3 -0.83 -0.02 -0.05 -0.04 3.22 2.28 9icwA1 ILE 255 H -0.13 0.55 0.24 -0.55 8.25 8.36 9icwA1 ILE 255 HA -0.07 0.28 1.24 -0.75 4.18 4.87 9icwA1 ILE 255 HB -0.03 -0.00 -0.30 -0.04 1.89 1.52 9icwA1 ILE 255 HG12 0.05 0.06 0.03 -0.04 1.49 1.59 9icwA1 ILE 255 HG13 0.04 -0.06 -0.03 -0.04 1.21 1.12 9icwA1 ILE 255 HG23 0.14 -0.02 -0.33 -0.04 0.93 0.68 9icwA1 ILE 255 HD13 0.18 -0.02 -0.24 -0.04 0.88 0.76 9icwA1 ASP 256 H -0.02 0.80 0.40 -0.55 8.40 9.03 9icwA1 ASP 256 HA -0.02 0.20 1.11 -0.75 4.63 5.17 9icwA1 ASP 256 HB2 -0.09 -0.04 0.09 -0.04 2.71 2.63 9icwA1 ASP 256 HB3 -0.07 0.03 -0.00 -0.04 2.70 2.61 9icwA1 ILE 257 H 0.23 0.61 0.34 -0.55 8.25 8.87 9icwA1 ILE 257 HA 0.04 0.27 0.95 -0.75 4.18 4.69 9icwA1 ILE 257 HB 0.18 -0.05 0.10 -0.04 1.89 2.08 9icwA1 ILE 257 HG12 0.03 0.04 -0.16 -0.04 1.49 1.36 9icwA1 ILE 257 HG13 0.19 -0.09 -0.44 -0.04 1.21 0.82 9icwA1 ILE 257 HG23 -0.04 0.00 -0.24 -0.04 0.93 0.62 9icwA1 ILE 257 HD13 -0.22 0.00 -0.16 -0.04 0.88 0.46 9icwA1 ARG 258 H 0.03 0.52 0.28 -0.55 8.46 8.74 9icwA1 ARG 258 HA 0.06 0.08 0.94 -0.75 4.34 4.66 9icwA1 ARG 258 HB2 0.08 0.15 0.09 -0.04 1.90 2.18 9icwA1 ARG 258 HB3 0.02 -0.09 -0.00 -0.04 1.80 1.69 9icwA1 ARG 258 HG2 0.03 0.00 0.30 -0.04 1.67 1.96 9icwA1 ARG 258 HG3 0.07 0.01 -0.03 -0.04 1.67 1.68 9icwA1 ARG 258 HD2 -0.11 -0.03 -0.15 -0.04 3.22 2.88 9icwA1 ARG 258 HD3 -0.25 -0.02 -0.13 -0.04 3.22 2.79 9icwA1 LEU 259 H 0.06 0.33 0.18 -0.55 8.37 8.40 9icwA1 LEU 259 HA 0.13 0.16 0.55 -0.75 4.35 4.44 9icwA1 LEU 259 HB2 -0.03 -0.09 0.03 -0.04 1.64 1.52 9icwA1 LEU 259 HB3 -0.03 -0.01 0.18 -0.04 1.64 1.74 9icwA1 LEU 259 HG -0.64 -0.02 -0.19 -0.04 1.64 0.74 9icwA1 LEU 259 HD13 0.10 0.02 -0.14 -0.04 0.93 0.87 9icwA1 LEU 259 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.52 9icwA1 ILE 260 H 0.34 0.65 0.46 -0.55 8.25 9.14 9icwA1 ILE 260 HA 0.36 0.16 0.86 -0.75 4.18 4.81 9icwA1 ILE 260 HB 0.38 -0.07 -0.06 -0.04 1.89 2.10 9icwA1 ILE 260 HG12 0.24 0.06 -0.11 -0.04 1.49 1.63 9icwA1 ILE 260 HG13 0.17 -0.05 -0.06 -0.04 1.21 1.23 9icwA1 ILE 260 HG23 0.19 0.04 -0.10 -0.04 0.93 1.03 9icwA1 ILE 260 HD13 0.22 0.09 -0.28 -0.04 0.88 0.87 9icwA1 PRO 261 HA -0.89 0.15 0.20 -0.51 4.44 3.39 9icwA1 PRO 261 HB2 -0.22 -0.21 0.01 -0.04 2.28 1.82 9icwA1 PRO 261 HB3 -0.66 -0.03 -0.03 -0.04 2.02 1.26 9icwA1 PRO 261 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 9icwA1 PRO 261 HG3 -0.14 0.10 0.03 -0.04 2.03 1.98 9icwA1 PRO 261 HD2 0.16 0.15 0.19 -0.04 3.68 4.14 9icwA1 PRO 261 HD3 0.00 0.16 0.03 -0.04 3.65 3.81 9icwA1 LYS 262 H -0.04 0.93 0.54 -0.55 8.42 9.30 9icwA1 LYS 262 HA -0.00 0.01 0.43 -0.75 4.32 4.00 9icwA1 LYS 262 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.79 9icwA1 LYS 262 HB3 0.00 0.13 0.25 -0.04 1.79 2.13 9icwA1 LYS 262 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 9icwA1 LYS 262 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.37 9icwA1 LYS 262 HD2 -0.10 -0.02 -0.05 -0.04 1.69 1.48 9icwA1 LYS 262 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 9icwA1 LYS 262 HE2 0.11 0.01 0.00 -0.04 2.99 3.07 9icwA1 LYS 262 HE3 0.12 -0.05 0.01 -0.04 2.99 3.03 9icwA1 ASP 263 H -0.05 0.02 -0.12 -0.55 8.40 7.71 9icwA1 ASP 263 HA 0.06 0.13 0.45 -0.75 4.63 4.52 9icwA1 ASP 263 HB2 0.02 0.09 0.22 -0.04 2.71 3.00 9icwA1 ASP 263 HB3 0.00 0.00 0.14 -0.04 2.70 2.80 9icwA1 GLN 264 H 0.07 0.49 -0.52 -0.55 8.47 7.97 9icwA1 GLN 264 HA 0.10 0.15 0.76 -0.75 4.36 4.62 9icwA1 GLN 264 HB2 0.15 -0.10 0.36 -0.04 2.15 2.52 9icwA1 GLN 264 HB3 0.10 0.31 0.25 -0.04 2.02 2.64 9icwA1 GLN 264 HG2 0.02 -0.24 -0.27 -0.04 2.40 1.87 9icwA1 GLN 264 HG3 0.11 0.04 -0.00 -0.04 2.39 2.49 9icwA1 GLN 264 HE21 -0.15 -0.01 -0.01 -0.04 6.97 6.75 9icwA1 GLN 264 HE22 0.01 -0.00 0.00 -0.04 7.69 7.67 9icwA1 TYR 265 H 0.15 0.44 0.07 -0.55 8.29 8.40 9icwA1 TYR 265 HA -0.05 0.10 0.39 -0.75 4.56 4.25 9icwA1 TYR 265 HB2 -0.16 0.13 0.15 -0.04 3.06 3.13 9icwA1 TYR 265 HB3 -0.73 -0.10 0.13 -0.04 2.98 2.23 9icwA1 TYR 265 HD2 -0.76 0.00 -0.16 -0.04 7.15 6.19 9icwA1 TYR 265 HE2 -0.03 -0.01 -0.42 -0.04 6.85 6.35 9icwA1 TYR 266 H -0.03 0.24 -0.08 -0.55 8.29 7.87 9icwA1 TYR 266 HA -0.02 0.05 0.30 -0.75 4.56 4.14 9icwA1 TYR 266 HB2 0.04 0.08 -0.29 -0.04 3.06 2.85 9icwA1 TYR 266 HB3 0.03 -0.05 -0.22 -0.04 2.98 2.69 9icwA1 TYR 266 HD2 0.11 0.06 -0.12 -0.04 7.15 7.16 9icwA1 TYR 266 HE2 0.16 0.08 -0.06 -0.04 6.85 6.98 9icwA1 CYS 267 H 0.07 0.20 -0.55 -0.55 8.50 7.67 9icwA1 CYS 267 HA 0.01 0.05 0.39 -0.75 4.58 4.27 9icwA1 CYS 267 HB2 -0.01 0.18 -0.28 -0.04 2.97 2.83 9icwA1 CYS 267 HB3 -0.06 0.12 -0.25 -0.04 2.97 2.74 9icwA1 GLY 268 H -0.04 0.25 -0.20 -0.55 8.43 7.89 9icwA1 GLY 268 HA2 -0.12 0.10 0.59 -0.51 4.01 4.07 9icwA1 GLY 268 HA3 -0.02 0.06 0.41 -0.51 4.01 3.95 9icwA1 VAL 269 H -0.19 0.77 0.06 -0.55 8.24 8.34 9icwA1 VAL 269 HA -0.01 -0.01 0.24 -0.75 4.13 3.59 9icwA1 VAL 269 HB -0.07 -0.03 -0.03 -0.04 2.12 1.96 9icwA1 VAL 269 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.76 9icwA1 VAL 269 HG23 -0.77 0.04 -0.15 -0.04 0.95 0.02 9icwA1 LEU 270 H 0.05 0.34 -0.56 -0.55 8.37 7.65 9icwA1 LEU 270 HA 0.15 0.02 0.37 -0.75 4.35 4.14 9icwA1 LEU 270 HB2 0.07 0.06 0.15 -0.04 1.64 1.88 9icwA1 LEU 270 HB3 0.05 0.01 0.16 -0.04 1.64 1.81 9icwA1 LEU 270 HG 0.05 0.02 -0.28 -0.04 1.64 1.38 9icwA1 LEU 270 HD13 0.30 -0.00 -0.02 -0.04 0.93 1.16 9icwA1 LEU 270 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 9icwA1 TYR 271 H 0.11 0.49 -0.17 -0.55 8.29 8.16 9icwA1 TYR 271 HA -0.11 -0.03 0.30 -0.75 4.56 3.97 9icwA1 TYR 271 HB2 -0.24 0.13 0.16 -0.04 3.06 3.06 9icwA1 TYR 271 HB3 -0.35 0.19 0.32 -0.04 2.98 3.10 9icwA1 TYR 271 HD2 -0.95 0.02 -0.03 -0.04 7.15 6.15 9icwA1 TYR 271 HE2 -0.56 -0.02 -0.04 -0.04 6.85 6.19 9icwA1 PHE 272 H -0.02 0.77 0.01 -0.55 8.34 8.55 9icwA1 PHE 272 HA -0.28 -0.02 0.37 -0.75 4.62 3.94 9icwA1 PHE 272 HB2 0.01 0.11 0.00 -0.04 3.15 3.23 9icwA1 PHE 272 HB3 -0.01 -0.12 -0.06 -0.04 3.06 2.83 9icwA1 PHE 272 HD2 -0.00 0.01 0.00 -0.04 7.28 7.24 9icwA1 PHE 272 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.39 9icwA1 PHE 272 HZ 0.12 -0.02 -0.03 -0.04 7.32 7.34 9icwA1 THR 273 H 0.07 0.44 -0.53 -0.55 8.28 7.72 9icwA1 THR 273 HA 0.08 -0.27 0.56 -0.75 4.39 4.00 9icwA1 THR 273 HB 0.11 0.27 0.12 -0.04 4.32 4.78 9icwA1 THR 273 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 9icwA1 GLY 274 H -0.05 0.43 -0.20 -0.55 8.43 8.06 9icwA1 GLY 274 HA2 0.03 0.07 0.18 -0.51 4.01 3.77 9icwA1 GLY 274 HA3 0.02 -0.21 0.25 -0.51 4.01 3.56 9icwA1 SER 275 H 0.09 0.44 0.20 -0.55 8.46 8.65 9icwA1 SER 275 HA 0.04 0.09 0.37 -0.75 4.49 4.24 9icwA1 SER 275 HB2 0.05 -0.16 0.24 -0.04 3.95 4.04 9icwA1 SER 275 HB3 0.04 0.08 0.25 -0.04 3.93 4.26 9icwA1 ASP 276 H 0.03 0.18 0.19 -0.55 8.40 8.25 9icwA1 ASP 276 HA -0.01 0.12 0.46 -0.75 4.63 4.44 9icwA1 ASP 276 HB2 0.03 0.01 0.15 -0.04 2.71 2.85 9icwA1 ASP 276 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 9icwA1 ILE 277 H 0.07 0.11 -0.06 -0.55 8.25 7.82 9icwA1 ILE 277 HA 0.06 0.03 0.37 -0.75 4.18 3.88 9icwA1 ILE 277 HB 0.09 0.06 0.07 -0.04 1.89 2.06 9icwA1 ILE 277 HG12 0.13 0.24 0.14 -0.04 1.49 1.97 9icwA1 ILE 277 HG13 0.08 -0.03 -0.01 -0.04 1.21 1.20 9icwA1 ILE 277 HG23 0.05 -0.01 0.05 -0.04 0.93 0.98 9icwA1 ILE 277 HD13 0.06 -0.06 0.08 -0.04 0.88 0.92 9icwA1 PHE 278 H 0.23 0.15 -0.47 -0.55 8.34 7.70 9icwA1 PHE 278 HA 0.11 0.02 0.33 -0.75 4.62 4.33 9icwA1 PHE 278 HB2 0.07 0.49 0.01 -0.04 3.15 3.68 9icwA1 PHE 278 HB3 0.05 0.10 -0.30 -0.04 3.06 2.86 9icwA1 PHE 278 HD2 0.14 0.04 -0.13 -0.04 7.28 7.28 9icwA1 PHE 278 HE2 0.33 -0.03 -0.08 -0.04 7.38 7.56 9icwA1 PHE 278 HZ 0.81 -0.05 -0.08 -0.04 7.32 7.96 9icwA1 ASN 279 H 0.08 0.47 -0.14 -0.55 8.53 8.38 9icwA1 ASN 279 HA -0.30 0.03 0.26 -0.75 4.76 4.00 9icwA1 ASN 279 HB2 -0.03 0.12 0.18 -0.04 2.88 3.12 9icwA1 ASN 279 HB3 -0.03 -0.07 -0.05 -0.04 2.79 2.61 9icwA1 ASN 279 HD21 0.03 0.11 -0.12 -0.04 7.03 7.00 9icwA1 ASN 279 HD22 -0.10 -0.07 -0.09 -0.04 7.74 7.44 9icwA1 LYS 280 H -0.02 0.47 -0.11 -0.55 8.42 8.21 9icwA1 LYS 280 HA -0.04 0.02 0.39 -0.75 4.32 3.93 9icwA1 LYS 280 HB2 0.02 0.04 0.15 -0.04 1.87 2.03 9icwA1 LYS 280 HB3 0.00 -0.00 0.04 -0.04 1.79 1.79 9icwA1 LYS 280 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 9icwA1 LYS 280 HG3 0.01 0.30 0.08 -0.04 1.46 1.81 9icwA1 LYS 280 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 9icwA1 LYS 280 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 9icwA1 LYS 280 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 9icwA1 LYS 280 HE3 0.02 -0.04 -0.11 -0.04 2.99 2.82 9icwA1 ASN 281 H 0.01 0.46 -0.07 -0.55 8.53 8.38 9icwA1 ASN 281 HA 0.02 -0.04 0.34 -0.75 4.76 4.31 9icwA1 ASN 281 HB2 0.14 0.22 0.16 -0.04 2.88 3.36 9icwA1 ASN 281 HB3 0.21 -0.03 0.02 -0.04 2.79 2.94 9icwA1 ASN 281 HD21 0.08 -0.02 0.02 -0.04 7.03 7.06 9icwA1 ASN 281 HD22 0.10 -0.02 0.05 -0.04 7.74 7.83 9icwA1 MET 282 H -0.26 0.60 -0.38 -0.55 8.47 7.88 9icwA1 MET 282 HA -0.71 0.01 0.44 -0.75 4.52 3.51 9icwA1 MET 282 HB2 -0.74 0.01 0.00 -0.04 2.15 1.38 9icwA1 MET 282 HB3 -0.49 0.09 0.09 -0.04 2.03 1.68 9icwA1 MET 282 HG2 -0.42 -0.04 -0.22 -0.04 2.63 1.90 9icwA1 MET 282 HG3 -0.68 -0.04 -0.03 -0.04 2.56 1.77 9icwA1 MET 282 HE3 -0.78 -0.01 -0.17 -0.04 2.10 1.10 9icwA1 ARG 283 H -0.20 1.12 0.15 -0.55 8.46 8.98 9icwA1 ARG 283 HA -0.16 -0.08 0.36 -0.75 4.34 3.71 9icwA1 ARG 283 HB2 -0.08 0.09 0.21 -0.04 1.90 2.08 9icwA1 ARG 283 HB3 -0.07 -0.07 0.04 -0.04 1.80 1.66 9icwA1 ARG 283 HG2 -0.11 -0.10 -0.04 -0.04 1.67 1.39 9icwA1 ARG 283 HG3 -0.12 0.48 -0.04 -0.04 1.67 1.94 9icwA1 ARG 283 HD2 -0.03 -0.08 -0.16 -0.04 3.22 2.92 9icwA1 ARG 283 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.15 9icwA1 ALA 284 H -0.09 0.85 -0.01 -0.55 8.40 8.61 9icwA1 ALA 284 HA -0.06 0.01 0.47 -0.75 4.34 4.00 9icwA1 ALA 284 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.38 9icwA1 HIS 285 H -0.14 0.73 -0.11 -0.55 8.41 8.34 9icwA1 HIS 285 HA -0.13 0.00 0.56 -0.75 4.63 4.31 9icwA1 HIS 285 HB2 -0.16 -0.06 0.12 -0.04 3.26 3.13 9icwA1 HIS 285 HB3 -0.85 0.10 0.18 -0.04 3.20 2.59 9icwA1 HIS 285 HD2 -0.74 -0.03 -0.20 -0.04 6.97 5.95 9icwA1 HIS 285 HE1 0.16 -0.04 0.05 -0.04 7.75 7.87 9icwA1 ALA 286 H -0.24 0.67 -0.10 -0.55 8.40 8.19 9icwA1 ALA 286 HA -0.09 0.00 0.24 -0.75 4.34 3.74 9icwA1 ALA 286 HB3 -0.09 0.03 -0.11 -0.04 1.41 1.19 9icwA1 LEU 287 H -0.11 0.35 -0.47 -0.55 8.37 7.59 9icwA1 LEU 287 HA -0.07 0.25 0.51 -0.75 4.35 4.29 9icwA1 LEU 287 HB2 -0.07 0.11 0.22 -0.04 1.64 1.85 9icwA1 LEU 287 HB3 -0.08 0.02 0.05 -0.04 1.64 1.58 9icwA1 LEU 287 HG -0.05 -0.09 0.05 -0.04 1.64 1.51 9icwA1 LEU 287 HD13 -0.07 0.02 0.14 -0.04 0.93 0.99 9icwA1 LEU 287 HD23 -0.04 0.02 0.10 -0.04 0.89 0.92 9icwA1 GLU 288 H -0.20 0.40 -0.08 -0.55 8.60 8.17 9icwA1 GLU 288 HA -0.12 0.00 0.56 -0.75 4.29 3.98 9icwA1 GLU 288 HB2 -0.34 0.12 0.27 -0.04 2.09 2.11 9icwA1 GLU 288 HB3 -0.16 -0.05 0.04 -0.04 1.99 1.77 9icwA1 GLU 288 HG2 -0.06 0.02 0.09 -0.04 2.34 2.35 9icwA1 GLU 288 HG3 -0.04 -0.07 0.07 -0.04 2.34 2.25 9icwA1 LYS 289 H -0.41 0.55 0.01 -0.55 8.42 8.02 9icwA1 LYS 289 HA -0.13 -0.02 0.32 -0.75 4.32 3.74 9icwA1 LYS 289 HB2 0.02 -0.03 0.07 -0.04 1.87 1.90 9icwA1 LYS 289 HB3 0.12 -0.01 0.14 -0.04 1.79 2.00 9icwA1 LYS 289 HG2 -1.00 -0.04 0.06 -0.04 1.46 0.44 9icwA1 LYS 289 HG3 0.21 0.52 0.09 -0.04 1.46 2.23 9icwA1 LYS 289 HD2 0.11 -0.01 0.02 -0.04 1.69 1.77 9icwA1 LYS 289 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 9icwA1 LYS 289 HE2 -0.04 -0.05 -0.08 -0.04 2.99 2.78 9icwA1 LYS 289 HE3 -0.26 -0.00 0.01 -0.04 2.99 2.69 9icwA1 GLY 290 H -0.20 0.27 -1.13 -0.55 8.43 6.83 9icwA1 GLY 290 HA2 -0.26 0.06 0.35 -0.51 4.01 3.65 9icwA1 GLY 290 HA3 -0.43 -0.01 0.63 -0.51 4.01 3.69 9icwA1 PHE 291 H -0.12 0.33 0.16 -0.55 8.34 8.16 9icwA1 PHE 291 HA -0.09 0.18 0.81 -0.75 4.62 4.76 9icwA1 PHE 291 HB2 -0.12 0.28 -0.14 -0.04 3.15 3.13 9icwA1 PHE 291 HB3 -0.10 -0.22 -0.10 -0.04 3.06 2.60 9icwA1 PHE 291 HD2 -0.10 0.06 -0.40 -0.04 7.28 6.80 9icwA1 PHE 291 HE2 -0.11 0.05 -0.14 -0.04 7.38 7.15 9icwA1 PHE 291 HZ -0.15 -0.06 -0.06 -0.04 7.32 7.00 9icwA1 THR 292 H 0.23 0.25 0.17 -0.55 8.28 8.39 9icwA1 THR 292 HA 0.01 0.15 0.65 -0.75 4.39 4.44 9icwA1 THR 292 HB -0.00 0.18 -0.07 -0.04 4.32 4.39 9icwA1 THR 292 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 9icwA1 ILE 293 H -0.04 0.31 0.22 -0.55 8.25 8.19 9icwA1 ILE 293 HA -0.05 0.43 1.18 -0.75 4.18 4.99 9icwA1 ILE 293 HB -0.10 -0.02 -0.14 -0.04 1.89 1.59 9icwA1 ILE 293 HG12 -0.08 -0.01 -0.09 -0.04 1.49 1.26 9icwA1 ILE 293 HG13 -0.16 0.05 -0.17 -0.04 1.21 0.90 9icwA1 ILE 293 HG23 -0.11 0.01 -0.05 -0.04 0.93 0.74 9icwA1 ILE 293 HD13 -0.11 0.06 -0.48 -0.04 0.88 0.30 9icwA1 ASN 294 H -0.08 0.55 0.36 -0.55 8.53 8.82 9icwA1 ASN 294 HA -0.16 0.17 0.61 -0.75 4.76 4.63 9icwA1 ASN 294 HB2 -0.14 -0.10 0.18 -0.04 2.88 2.77 9icwA1 ASN 294 HB3 -0.06 0.16 -0.05 -0.04 2.79 2.80 9icwA1 ASN 294 HD21 0.12 0.01 -0.09 -0.04 7.03 7.03 9icwA1 ASN 294 HD22 0.06 0.05 -0.05 -0.04 7.74 7.75 9icwA1 GLU 295 H -0.54 0.16 0.13 -0.55 8.60 7.80 9icwA1 GLU 295 HA -0.77 0.16 0.33 -0.75 4.29 3.26 9icwA1 GLU 295 HB2 -1.10 0.04 0.04 -0.04 2.09 1.04 9icwA1 GLU 295 HB3 -1.78 0.03 0.11 -0.04 1.99 0.31 9icwA1 GLU 295 HG2 -1.02 -0.01 0.01 -0.04 2.34 1.29 9icwA1 GLU 295 HG3 -0.60 0.03 0.02 -0.04 2.34 1.76 9icwA1 TYR 296 H -0.13 -0.03 -0.37 -0.55 8.29 7.21 9icwA1 TYR 296 HA -0.06 0.35 1.28 -0.75 4.56 5.38 9icwA1 TYR 296 HB2 -0.04 -0.00 -0.14 -0.04 3.06 2.83 9icwA1 TYR 296 HB3 -0.03 0.00 0.10 -0.04 2.98 3.02 9icwA1 TYR 296 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 9icwA1 TYR 296 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.74 9icwA1 THR 297 H 0.02 0.19 0.08 -0.55 8.28 8.02 9icwA1 THR 297 HA 0.04 0.13 0.53 -0.75 4.39 4.34 9icwA1 THR 297 HB 0.03 0.05 0.10 -0.04 4.32 4.45 9icwA1 THR 297 HG23 0.06 -0.00 -0.28 -0.04 1.22 0.96 9icwA1 ILE 298 H 0.00 0.32 0.21 -0.55 8.25 8.23 9icwA1 ILE 298 HA -0.04 0.64 1.14 -0.75 4.18 5.17 9icwA1 ILE 298 HB -0.07 -0.07 -0.10 -0.04 1.89 1.61 9icwA1 ILE 298 HG12 -0.26 0.04 -0.14 -0.04 1.49 1.09 9icwA1 ILE 298 HG13 -0.18 0.00 -0.11 -0.04 1.21 0.88 9icwA1 ILE 298 HG23 0.01 -0.02 0.00 -0.04 0.93 0.89 9icwA1 ILE 298 HD13 -0.48 -0.00 -0.12 -0.04 0.88 0.24 9icwA1 ARG 299 H 0.04 0.50 0.27 -0.55 8.46 8.71 9icwA1 ARG 299 HA 0.03 0.22 0.97 -0.75 4.34 4.80 9icwA1 ARG 299 HB2 0.03 0.00 -0.03 -0.04 1.90 1.86 9icwA1 ARG 299 HB3 0.02 0.09 -0.17 -0.04 1.80 1.70 9icwA1 ARG 299 HG2 0.00 -0.03 -0.38 -0.04 1.67 1.22 9icwA1 ARG 299 HG3 0.01 -0.10 -0.55 -0.04 1.67 0.99 9icwA1 ARG 299 HD2 -0.00 -0.21 -0.01 -0.04 3.22 2.95 9icwA1 ARG 299 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 9icwA1 PRO 300 HA -0.06 0.19 0.47 -0.51 4.44 4.53 9icwA1 PRO 300 HB2 -0.05 -0.01 -0.12 -0.04 2.28 2.05 9icwA1 PRO 300 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 9icwA1 PRO 300 HG2 -0.01 0.11 -0.02 -0.04 2.03 2.07 9icwA1 PRO 300 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 9icwA1 PRO 300 HD2 0.02 -0.12 -0.17 -0.04 3.68 3.38 9icwA1 PRO 300 HD3 0.03 0.15 0.24 -0.04 3.65 4.02 9icwA1 LEU 301 H -0.37 0.82 0.24 -0.55 8.37 8.53 9icwA1 LEU 301 HA -0.08 0.15 1.06 -0.75 4.35 4.74 9icwA1 LEU 301 HB2 -0.11 -0.04 -0.28 -0.04 1.64 1.17 9icwA1 LEU 301 HB3 -0.15 0.00 -0.07 -0.04 1.64 1.37 9icwA1 LEU 301 HG -0.07 0.19 -0.07 -0.04 1.64 1.65 9icwA1 LEU 301 HD13 -0.04 -0.11 0.04 -0.04 0.93 0.78 9icwA1 LEU 301 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 9icwA1 GLY 302 H -0.06 0.08 -0.11 -0.55 8.43 7.79 9icwA1 GLY 302 HA2 -0.07 0.07 0.32 -0.51 4.01 3.81 9icwA1 GLY 302 HA3 -0.05 -0.03 0.22 -0.51 4.01 3.64 9icwA1 VAL 303 H -0.05 0.03 0.13 -0.55 8.24 7.81 9icwA1 VAL 303 HA -0.05 0.39 0.99 -0.75 4.13 4.70 9icwA1 VAL 303 HB -0.06 0.14 -0.01 -0.04 2.12 2.15 9icwA1 VAL 303 HG13 -0.04 -0.01 0.05 -0.04 0.97 0.92 9icwA1 VAL 303 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.89 9icwA1 THR 304 H -0.03 0.05 0.03 -0.55 8.28 7.78 9icwA1 THR 304 HA -0.02 0.04 0.35 -0.75 4.39 4.00 9icwA1 THR 304 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 9icwA1 THR 304 HG23 -0.02 -0.02 0.09 -0.04 1.22 1.23 9icwA1 GLY 305 H -0.03 0.08 -1.52 -0.55 8.43 6.41 9icwA1 GLY 305 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 9icwA1 GLY 305 HA3 -0.02 0.05 0.68 -0.51 4.01 4.21 9icwA1 VAL 306 H -0.03 0.13 -0.16 -0.55 8.24 7.63 9icwA1 VAL 306 HA -0.04 0.34 0.83 -0.75 4.13 4.51 9icwA1 VAL 306 HB -0.02 0.05 0.08 -0.04 2.12 2.19 9icwA1 VAL 306 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.73 9icwA1 VAL 306 HG23 -0.02 -0.03 -0.16 -0.04 0.95 0.71 9icwA1 ALA 307 H -0.03 0.29 0.12 -0.55 8.40 8.24 9icwA1 ALA 307 HA -0.02 -0.04 0.30 -0.75 4.34 3.83 9icwA1 ALA 307 HB3 -0.03 -0.01 0.23 -0.04 1.41 1.56 9icwA1 GLY 308 H -0.02 0.06 0.09 -0.55 8.43 8.02 9icwA1 GLY 308 HA2 -0.01 0.31 0.87 -0.51 4.01 4.68 9icwA1 GLY 308 HA3 -0.01 -0.10 0.33 -0.51 4.01 3.72 9icwA1 GLU 309 H -0.01 0.05 0.07 -0.55 8.60 8.16 9icwA1 GLU 309 HA -0.01 0.01 0.38 -0.75 4.29 3.92 9icwA1 GLU 309 HB2 -0.01 0.23 0.24 -0.04 2.09 2.51 9icwA1 GLU 309 HB3 -0.01 0.03 0.26 -0.04 1.99 2.22 9icwA1 GLU 309 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 9icwA1 GLU 309 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.31 9icwA1 PRO 310 HA -0.00 0.07 0.45 -0.51 4.44 4.44 9icwA1 PRO 310 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 9icwA1 PRO 310 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 9icwA1 PRO 310 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 9icwA1 PRO 310 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 9icwA1 PRO 310 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 9icwA1 PRO 310 HD3 -0.01 -0.03 0.18 -0.04 3.65 3.75 9icwA1 LEU 311 H -0.04 0.49 0.47 -0.55 8.37 8.75 9icwA1 LEU 311 HA -0.05 0.08 0.54 -0.75 4.35 4.16 9icwA1 LEU 311 HB2 -0.21 0.19 0.21 -0.04 1.64 1.79 9icwA1 LEU 311 HB3 -0.36 -0.05 -0.05 -0.04 1.64 1.14 9icwA1 LEU 311 HG -0.37 -0.02 0.07 -0.04 1.64 1.28 9icwA1 LEU 311 HD13 -0.05 0.01 0.08 -0.04 0.93 0.94 9icwA1 LEU 311 HD23 -0.43 -0.01 -0.08 -0.04 0.89 0.32 9icwA1 PRO 312 HA 0.09 0.10 0.80 -0.51 4.44 4.92 9icwA1 PRO 312 HB2 0.07 -0.03 -0.01 -0.04 2.28 2.27 9icwA1 PRO 312 HB3 0.05 0.03 0.07 -0.04 2.02 2.14 9icwA1 PRO 312 HG2 0.07 -0.01 0.13 -0.04 2.03 2.19 9icwA1 PRO 312 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 9icwA1 PRO 312 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 9icwA1 PRO 312 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 9icwA1 VAL 313 H 0.11 0.26 0.18 -0.55 8.24 8.23 9icwA1 VAL 313 HA -0.03 0.05 0.65 -0.75 4.13 4.05 9icwA1 VAL 313 HB 0.13 0.04 0.12 -0.04 2.12 2.37 9icwA1 VAL 313 HG13 0.03 -0.05 -0.22 -0.04 0.97 0.68 9icwA1 VAL 313 HG23 0.13 0.06 -0.16 -0.04 0.95 0.94 9icwA1 ASP 314 H -0.11 0.11 0.18 -0.55 8.40 8.03 9icwA1 ASP 314 HA -0.00 0.25 0.92 -0.75 4.63 5.04 9icwA1 ASP 314 HB2 -0.05 0.02 0.06 -0.04 2.71 2.69 9icwA1 ASP 314 HB3 -0.09 0.00 0.06 -0.04 2.70 2.63 9icwA1 SER 315 H -0.30 0.21 0.11 -0.55 8.46 7.93 9icwA1 SER 315 HA -1.48 0.20 0.37 -0.75 4.49 2.82 9icwA1 SER 315 HB2 -0.33 0.30 0.12 -0.04 3.95 4.00 9icwA1 SER 315 HB3 -0.24 -0.12 -0.02 -0.04 3.93 3.51 9icwA1 GLU 316 H -0.16 0.29 0.11 -0.55 8.60 8.29 9icwA1 GLU 316 HA 0.03 0.12 0.30 -0.75 4.29 3.98 9icwA1 GLU 316 HB2 -0.16 0.03 -0.06 -0.04 2.09 1.85 9icwA1 GLU 316 HB3 0.17 0.09 0.06 -0.04 1.99 2.27 9icwA1 GLU 316 HG2 0.23 -0.00 -0.01 -0.04 2.34 2.51 9icwA1 GLU 316 HG3 0.16 -0.02 0.03 -0.04 2.34 2.46 9icwA1 LYS 317 H -0.24 -0.03 -0.58 -0.55 8.42 7.02 9icwA1 LYS 317 HA -0.31 0.13 0.39 -0.75 4.32 3.78 9icwA1 LYS 317 HB2 -0.19 0.04 0.02 -0.04 1.87 1.70 9icwA1 LYS 317 HB3 -0.16 -0.09 0.03 -0.04 1.79 1.54 9icwA1 LYS 317 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 9icwA1 LYS 317 HG3 -0.07 0.03 -0.21 -0.04 1.46 1.17 9icwA1 LYS 317 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.57 9icwA1 LYS 317 HD3 0.14 0.02 -0.02 -0.04 1.68 1.77 9icwA1 LYS 317 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 9icwA1 LYS 317 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 9icwA1 ASP 318 H -0.21 0.04 -0.10 -0.55 8.40 7.59 9icwA1 ASP 318 HA -0.37 0.09 0.29 -0.75 4.63 3.88 9icwA1 ASP 318 HB2 -0.24 0.02 0.18 -0.04 2.71 2.63 9icwA1 ASP 318 HB3 -0.50 0.19 0.07 -0.04 2.70 2.42 9icwA1 ILE 319 H -0.18 0.11 -0.59 -0.55 8.25 7.04 9icwA1 ILE 319 HA -0.19 0.06 0.25 -0.75 4.18 3.55 9icwA1 ILE 319 HB -0.16 0.13 0.01 -0.04 1.89 1.83 9icwA1 ILE 319 HG12 -0.03 0.02 -0.14 -0.04 1.49 1.29 9icwA1 ILE 319 HG13 -0.05 -0.08 -0.13 -0.04 1.21 0.91 9icwA1 ILE 319 HG23 -0.24 0.02 -0.26 -0.04 0.93 0.41 9icwA1 ILE 319 HD13 -0.01 -0.02 -0.25 -0.04 0.88 0.57 9icwA1 PHE 320 H 0.07 0.38 -0.05 -0.55 8.34 8.19 9icwA1 PHE 320 HA 0.13 0.03 0.20 -0.75 4.62 4.22 9icwA1 PHE 320 HB2 -0.01 0.02 0.09 -0.04 3.15 3.21 9icwA1 PHE 320 HB3 0.21 0.06 -0.33 -0.04 3.06 2.95 9icwA1 PHE 320 HD2 0.24 0.20 -0.08 -0.04 7.28 7.60 9icwA1 PHE 320 HE2 0.45 0.01 -0.05 -0.04 7.38 7.74 9icwA1 PHE 320 HZ 0.62 0.07 -0.04 -0.04 7.32 7.93 9icwA1 ASP 321 H 0.08 0.55 -0.21 -0.55 8.40 8.26 9icwA1 ASP 321 HA 0.12 -0.01 0.28 -0.75 4.63 4.27 9icwA1 ASP 321 HB2 -0.23 0.14 0.05 -0.04 2.71 2.62 9icwA1 ASP 321 HB3 -0.03 0.01 -0.08 -0.04 2.70 2.56 9icwA1 TYR 322 H -0.20 0.56 -0.19 -0.55 8.29 7.91 9icwA1 TYR 322 HA -0.05 -0.03 0.34 -0.75 4.56 4.06 9icwA1 TYR 322 HB2 -0.30 0.32 0.20 -0.04 3.06 3.24 9icwA1 TYR 322 HB3 -0.72 -0.03 -0.07 -0.04 2.98 2.11 9icwA1 TYR 322 HD2 -0.15 -0.05 -0.05 -0.04 7.15 6.87 9icwA1 TYR 322 HE2 -0.05 -0.07 -0.21 -0.04 6.85 6.48 9icwA1 ILE 323 H 0.00 0.37 -0.15 -0.55 8.25 7.92 9icwA1 ILE 323 HA 0.21 0.14 0.51 -0.75 4.18 4.28 9icwA1 ILE 323 HB 0.05 -0.03 0.02 -0.04 1.89 1.89 9icwA1 ILE 323 HG12 -0.16 0.06 -0.06 -0.04 1.49 1.29 9icwA1 ILE 323 HG13 -0.03 0.11 -0.19 -0.04 1.21 1.06 9icwA1 ILE 323 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 9icwA1 ILE 323 HD13 -0.53 -0.05 -0.10 -0.04 0.88 0.16 9icwA1 GLN 324 H 0.20 0.47 -0.99 -0.55 8.47 7.60 9icwA1 GLN 324 HA 0.22 -0.04 0.37 -0.75 4.36 4.16 9icwA1 GLN 324 HB2 0.20 -0.15 0.10 -0.04 2.15 2.26 9icwA1 GLN 324 HB3 0.18 0.02 0.05 -0.04 2.02 2.24 9icwA1 GLN 324 HG2 0.23 0.04 -0.56 -0.04 2.40 2.06 9icwA1 GLN 324 HG3 0.32 0.05 0.18 -0.04 2.39 2.90 9icwA1 GLN 324 HE21 0.10 -0.08 0.01 -0.04 6.97 6.96 9icwA1 GLN 324 HE22 0.14 0.01 0.01 -0.04 7.69 7.80 9icwA1 TRP 325 H 0.39 0.17 -0.23 -0.55 7.97 7.76 9icwA1 TRP 325 HA 0.05 0.17 0.74 -0.75 4.62 4.82 9icwA1 TRP 325 HB2 0.16 0.13 -0.36 -0.04 3.23 3.12 9icwA1 TRP 325 HB3 0.41 -0.07 -0.31 -0.04 3.23 3.21 9icwA1 TRP 325 HD1 -0.27 0.25 0.12 -0.04 7.22 7.27 9icwA1 TRP 325 HE1 -0.64 -0.02 0.02 -0.04 10.20 9.51 9icwA1 TRP 325 HE3 0.48 -0.04 -0.11 -0.04 7.59 7.88 9icwA1 TRP 325 HZ2 -0.05 -0.01 -0.04 -0.04 7.44 7.29 9icwA1 TRP 325 HZ3 0.19 -0.02 -0.07 -0.04 7.13 7.19 9icwA1 TRP 325 HH2 0.05 -0.01 -0.14 -0.04 7.19 7.05 9icwA1 LYS 326 H -0.40 0.16 0.04 -0.55 8.42 7.67 9icwA1 LYS 326 HA -0.03 0.06 0.51 -0.75 4.32 4.10 9icwA1 LYS 326 HB2 -0.16 0.01 0.00 -0.04 1.87 1.69 9icwA1 LYS 326 HB3 -0.26 0.01 0.06 -0.04 1.79 1.56 9icwA1 LYS 326 HG2 -0.53 -0.01 0.02 -0.04 1.46 0.90 9icwA1 LYS 326 HG3 -0.27 0.05 -0.39 -0.04 1.46 0.81 9icwA1 LYS 326 HD2 -0.19 -0.00 -0.05 -0.04 1.69 1.40 9icwA1 LYS 326 HD3 -0.28 0.00 -0.02 -0.04 1.68 1.35 9icwA1 LYS 326 HE2 -0.27 0.01 -0.05 -0.04 2.99 2.64 9icwA1 LYS 326 HE3 -0.21 -0.00 -0.09 -0.04 2.99 2.65 9icwA1 TYR 327 H -0.00 0.11 0.12 -0.55 8.29 7.97 9icwA1 TYR 327 HA -1.01 0.04 0.35 -0.75 4.56 3.19 9icwA1 TYR 327 HB2 -0.20 -0.00 0.06 -0.04 3.06 2.87 9icwA1 TYR 327 HB3 -0.19 -0.02 0.08 -0.04 2.98 2.80 9icwA1 TYR 327 HD2 -0.43 -0.08 -0.04 -0.04 7.15 6.56 9icwA1 TYR 327 HE2 -0.07 0.12 -0.09 -0.04 6.85 6.77 9icwA1 ARG 328 H -0.68 0.15 0.14 -0.55 8.46 7.52 9icwA1 ARG 328 HA -0.26 0.07 0.81 -0.75 4.34 4.20 9icwA1 ARG 328 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 9icwA1 ARG 328 HB3 -0.18 0.09 -0.23 -0.04 1.80 1.44 9icwA1 ARG 328 HG2 -0.21 -0.02 -0.18 -0.04 1.67 1.21 9icwA1 ARG 328 HG3 -0.03 0.14 -0.02 -0.04 1.67 1.71 9icwA1 ARG 328 HD2 0.13 -0.02 -0.09 -0.04 3.22 3.21 9icwA1 ARG 328 HD3 -0.17 0.05 -0.17 -0.04 3.22 2.89 9icwA1 GLU 329 H -0.29 0.11 0.10 -0.55 8.60 7.98 9icwA1 GLU 329 HA -0.31 0.11 0.38 -0.75 4.29 3.71 9icwA1 GLU 329 HB2 -0.21 -0.01 0.12 -0.04 2.09 1.95 9icwA1 GLU 329 HB3 -0.17 -0.06 0.04 -0.04 1.99 1.76 9icwA1 GLU 329 HG2 -0.37 0.03 0.01 -0.04 2.34 1.97 9icwA1 GLU 329 HG3 -0.28 0.02 0.02 -0.04 2.34 2.06 9icwA1 PRO 330 HA -0.06 0.13 0.38 -0.51 4.44 4.38 9icwA1 PRO 330 HB2 -0.07 0.11 0.20 -0.04 2.28 2.47 9icwA1 PRO 330 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 9icwA1 PRO 330 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 9icwA1 PRO 330 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 9icwA1 PRO 330 HD2 -0.08 0.03 0.24 -0.04 3.68 3.83 9icwA1 PRO 330 HD3 0.06 0.20 0.17 -0.04 3.65 4.04 9icwA1 LYS 331 H -0.11 0.06 -0.28 -0.55 8.42 7.53 9icwA1 LYS 331 HA -0.09 0.23 0.21 -0.75 4.32 3.92 9icwA1 LYS 331 HB2 -0.09 0.04 -0.01 -0.04 1.87 1.76 9icwA1 LYS 331 HB3 -0.11 -0.09 0.00 -0.04 1.79 1.54 9icwA1 LYS 331 HG2 -0.09 0.03 -0.96 -0.04 1.46 0.40 9icwA1 LYS 331 HG3 -0.07 -0.00 -0.09 -0.04 1.46 1.25 9icwA1 LYS 331 HD2 -0.11 -0.09 -0.08 -0.04 1.69 1.37 9icwA1 LYS 331 HD3 -0.09 -0.02 -0.14 -0.04 1.68 1.39 9icwA1 LYS 331 HE2 -0.09 0.00 -0.03 -0.04 2.99 2.84 9icwA1 LYS 331 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 9icwA1 ASP 332 H -0.15 0.23 -0.26 -0.55 8.40 7.67 9icwA1 ASP 332 HA -0.11 0.13 0.87 -0.75 4.63 4.77 9icwA1 ASP 332 HB2 -0.12 -0.02 0.21 -0.04 2.71 2.75 9icwA1 ASP 332 HB3 -0.10 -0.01 0.06 -0.04 2.70 2.61 9icwA1 ARG 333 H -0.22 0.62 -0.56 -0.55 8.46 7.74 9icwA1 ARG 333 HA -0.98 0.05 0.52 -0.75 4.34 3.18 9icwA1 ARG 333 HB2 -0.27 0.15 0.10 -0.04 1.90 1.83 9icwA1 ARG 333 HB3 -0.85 0.13 0.23 -0.04 1.80 1.26 9icwA1 ARG 333 HG2 -0.46 -0.13 -0.33 -0.04 1.67 0.71 9icwA1 ARG 333 HG3 -0.21 -0.00 0.06 -0.04 1.67 1.48 9icwA1 ARG 333 HD2 -0.06 0.08 -0.03 -0.04 3.22 3.17 9icwA1 ARG 333 HD3 -0.67 -0.07 -0.07 -0.04 3.22 2.37 9icwA1 SER 334 H -0.13 0.06 -0.65 -0.55 8.46 7.20 9icwA1 SER 334 HA -0.02 0.00 0.48 -0.75 4.49 4.20 9icwA1 SER 334 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.99 9icwA1 SER 334 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 9icwA1 GLU 335 H 0.03 0.16 -0.16 -0.55 8.60 8.09 9icwA1 GLU 335 HA 0.17 0.16 0.51 -0.75 4.29 4.38 9icwA1 GLU 335 HB2 0.10 0.04 -0.02 -0.04 2.09 2.16 9icwA1 GLU 335 HB3 0.08 -0.00 -0.11 -0.04 1.99 1.91 9icwA1 GLU 335 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.24 9icwA1 GLU 335 HG3 0.05 -0.00 -0.02 -0.04 2.34 2.32