============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 7 0.840 81.728 125.510 -87.967 -99.200 -91.000 TYR 18 0.840 81.334 113.155 -87.569 -99.200 -91.000 TRP 19 1.040 78.184 111.622 -92.805 -99.200 -91.000 TRP6 19 1.020 76.764 110.413 -94.209 -99.200 -91.000 TYR 21 0.840 71.315 109.075 -87.676 -99.200 -91.000 TRP 28 1.040 74.149 97.288 -76.294 -99.200 -91.000 TRP6 28 1.020 72.340 98.763 -76.112 -99.200 -91.000 TYR 34 0.840 77.280 103.113 -64.603 -99.200 -91.000 TYR 45 0.840 60.225 112.056 -78.068 -99.200 -91.000 PHE 49 1.000 64.606 106.911 -62.555 -99.200 -91.000 HIS 100 0.900 62.859 90.519 -68.773 -99.200 -91.000 PHE 108 1.000 73.584 111.682 -71.220 -99.200 -91.000 TYR 110 0.840 74.736 114.972 -60.165 -99.200 -91.000 PHE 116 1.000 64.026 127.858 -66.987 -99.200 -91.000 TYR 120 0.840 68.648 130.734 -66.583 -99.200 -91.000 TYR 126 0.840 82.135 138.435 -65.728 -99.200 -91.000 TYR 130 0.840 81.669 131.819 -66.913 -99.200 -91.000 TYR 131 0.840 76.836 130.508 -65.556 -99.200 -91.000 TYR 133 0.840 83.434 133.531 -74.421 -99.200 -91.000 TYR 141 0.840 83.095 120.079 -80.075 -99.200 -91.000 HIS 143 0.900 75.821 125.273 -84.313 -99.200 -91.000 HIS 149 0.900 70.645 121.046 -78.155 -99.200 -91.000 HIS 155 0.900 62.761 124.606 -69.713 -99.200 -91.000 HIS 161 0.900 76.145 130.896 -60.132 -99.200 -91.000 TRP 171 1.040 73.659 116.976 -76.832 -99.200 -91.000 TRP6 171 1.020 74.572 118.647 -78.217 -99.200 -91.000 PHE 176 1.000 75.688 113.112 -87.451 -99.200 -91.000 TYR 177 0.840 73.878 122.165 -92.918 -99.200 -91.000 HIS 178 0.900 74.478 115.052 -93.770 -99.200 -91.000 TYR 183 0.840 68.438 118.767 -91.895 -99.200 -91.000 TYR 191 0.840 56.589 128.520 -74.377 -99.200 -91.000 PHE 192 1.000 63.254 128.658 -75.183 -99.200 -91.000 TYR 204 0.840 65.795 122.776 -89.460 -99.200 -91.000 TYR 206 0.840 75.938 123.830 -88.677 -99.200 -91.000 TRP 211 1.040 64.084 132.341 -82.930 -99.200 -91.000 TRP6 211 1.020 63.508 134.469 -83.739 -99.200 -91.000 PHE 217 1.000 71.760 138.010 -74.297 -99.200 -91.000 PHE 222 1.000 65.376 142.923 -73.055 -99.200 -91.000 PHE 227 1.000 61.692 138.895 -75.578 -99.200 -91.000 PHE 228 1.000 60.193 136.318 -79.568 -99.200 -91.000 TYR 229 0.840 52.877 132.042 -72.246 -99.200 -91.000 HIS 231 0.900 47.156 130.012 -78.687 -99.200 -91.000 HIS 234 0.900 49.259 128.277 -87.938 -99.200 -91.000 TYR 252 0.840 62.365 134.254 -93.006 -99.200 -91.000 TYR 256 0.840 65.886 132.624 -97.055 -99.200 -91.000 HIS 271 0.900 50.746 142.785 -84.819 -99.200 -91.000 TRP 276 1.040 66.057 144.319 -79.926 -99.200 -91.000 TRP6 276 1.020 64.746 142.396 -79.820 -99.200 -91.000 PHE 279 1.000 60.198 143.507 -75.178 -99.200 -91.000 HIS 286 0.900 69.797 143.741 -62.451 -99.200 -91.000 PHE 295 1.000 75.130 137.725 -78.143 -99.200 -91.000 TYR 302 0.840 60.592 138.282 -88.567 -99.200 -91.000 HIS 304 0.900 67.607 130.668 -92.776 -99.200 -91.000 HIS 316 0.900 78.014 142.176 -79.430 -99.200 -91.000 TYR 318 0.840 76.144 140.392 -72.937 -99.200 -91.000 PHE 319 1.000 79.130 136.859 -75.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ds5B1 MET 6 HA 0.12 -0.04 0.14 -0.75 4.52 3.98 1ds5B1 MET 6 HB2 0.14 0.07 0.09 -0.04 2.15 2.41 1ds5B1 MET 6 HB3 0.26 -0.04 0.13 -0.04 2.03 2.33 1ds5B1 MET 6 HG2 0.03 -0.06 0.04 -0.04 2.63 2.61 1ds5B1 MET 6 HG3 -0.00 0.01 0.05 -0.04 2.56 2.58 1ds5B1 MET 6 HE3 -0.02 -0.03 0.04 -0.04 2.10 2.05 1ds5B1 SER 7 H 0.14 0.24 0.16 -0.55 8.46 8.45 1ds5B1 SER 7 HA 0.27 0.16 0.99 -0.75 4.49 5.16 1ds5B1 SER 7 HB2 0.36 -0.05 -0.11 -0.04 3.95 4.11 1ds5B1 SER 7 HB3 0.09 0.12 0.02 -0.04 3.93 4.11 1ds5B1 LYS 8 H 0.18 0.49 0.23 -0.55 8.42 8.76 1ds5B1 LYS 8 HA 0.19 -0.03 0.52 -0.75 4.32 4.24 1ds5B1 LYS 8 HB2 0.10 0.11 -0.04 -0.04 1.87 2.01 1ds5B1 LYS 8 HB3 0.11 0.03 -0.02 -0.04 1.79 1.86 1ds5B1 LYS 8 HG2 0.15 0.09 0.05 -0.04 1.46 1.71 1ds5B1 LYS 8 HG3 0.15 -0.09 0.13 -0.04 1.46 1.61 1ds5B1 LYS 8 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 1ds5B1 LYS 8 HD3 0.08 0.03 -0.03 -0.04 1.68 1.71 1ds5B1 LYS 8 HE2 0.10 -0.00 0.00 -0.04 2.99 3.05 1ds5B1 LYS 8 HE3 0.11 -0.03 0.01 -0.04 2.99 3.04 1ds5B1 ALA 9 H 0.20 0.09 0.13 -0.55 8.40 8.27 1ds5B1 ALA 9 HA -0.05 -0.00 0.46 -0.75 4.34 3.99 1ds5B1 ALA 9 HB3 -0.42 0.02 0.07 -0.04 1.41 1.03 1ds5B1 ARG 10 H 0.04 0.12 0.15 -0.55 8.46 8.22 1ds5B1 ARG 10 HA 0.04 0.30 1.04 -0.75 4.34 4.96 1ds5B1 ARG 10 HB2 0.03 0.02 0.20 -0.04 1.90 2.11 1ds5B1 ARG 10 HB3 0.05 0.05 0.05 -0.04 1.80 1.92 1ds5B1 ARG 10 HG2 0.04 -0.08 0.04 -0.04 1.67 1.62 1ds5B1 ARG 10 HG3 0.00 -0.06 -0.06 -0.04 1.67 1.52 1ds5B1 ARG 10 HD2 0.03 -0.04 0.07 -0.04 3.22 3.24 1ds5B1 ARG 10 HD3 0.05 0.02 0.11 -0.04 3.22 3.35 1ds5B1 VAL 11 H 0.05 0.19 -0.30 -0.55 8.24 7.63 1ds5B1 VAL 11 HA -0.15 0.11 0.55 -0.75 4.13 3.89 1ds5B1 VAL 11 HB -0.14 -0.07 -0.01 -0.04 2.12 1.86 1ds5B1 VAL 11 HG13 -0.87 0.00 0.01 -0.04 0.97 0.07 1ds5B1 VAL 11 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.60 1ds5B1 TYR 12 H -0.12 0.19 0.14 -0.55 8.29 7.94 1ds5B1 TYR 12 HA 0.04 0.04 0.40 -0.75 4.56 4.29 1ds5B1 TYR 12 HB2 -0.33 0.23 -0.05 -0.04 3.06 2.87 1ds5B1 TYR 12 HB3 -0.09 0.11 0.23 -0.04 2.98 3.19 1ds5B1 TYR 12 HD2 -0.28 -0.01 -0.04 -0.04 7.15 6.78 1ds5B1 TYR 12 HE2 -0.06 -0.01 0.07 -0.04 6.85 6.81 1ds5B1 ALA 13 H 0.17 0.11 -0.16 -0.55 8.40 7.97 1ds5B1 ALA 13 HA 0.44 0.14 0.45 -0.75 4.34 4.61 1ds5B1 ALA 13 HB3 0.20 0.02 0.04 -0.04 1.41 1.64 1ds5B1 ASP 14 H 0.19 -0.00 -0.16 -0.55 8.40 7.88 1ds5B1 ASP 14 HA 0.11 0.23 0.83 -0.75 4.63 5.04 1ds5B1 ASP 14 HB2 0.10 0.03 0.07 -0.04 2.71 2.86 1ds5B1 ASP 14 HB3 0.08 -0.00 0.12 -0.04 2.70 2.86 1ds5B1 VAL 15 H 0.23 0.12 -0.38 -0.55 8.24 7.66 1ds5B1 VAL 15 HA 0.08 0.01 0.07 -0.75 4.13 3.54 1ds5B1 VAL 15 HB 0.20 0.05 0.04 -0.04 2.12 2.37 1ds5B1 VAL 15 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1ds5B1 VAL 15 HG23 0.10 -0.05 0.12 -0.04 0.95 1.09 1ds5B1 ASN 16 H 0.08 -0.06 -0.60 -0.55 8.53 7.40 1ds5B1 ASN 16 HA 0.21 0.22 1.06 -0.75 4.76 5.50 1ds5B1 ASN 16 HB2 -0.25 0.09 0.10 -0.04 2.88 2.77 1ds5B1 ASN 16 HB3 -0.50 -0.05 -0.04 -0.04 2.79 2.16 1ds5B1 ASN 16 HD21 0.47 0.03 0.10 -0.04 7.03 7.58 1ds5B1 ASN 16 HD22 -0.04 0.39 0.14 -0.04 7.74 8.19 1ds5B1 VAL 17 H 0.04 0.14 0.24 -0.55 8.24 8.11 1ds5B1 VAL 17 HA 0.00 0.04 0.44 -0.75 4.13 3.86 1ds5B1 VAL 17 HB 0.05 -0.08 0.28 -0.04 2.12 2.33 1ds5B1 VAL 17 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.79 1ds5B1 VAL 17 HG23 -0.00 -0.00 0.12 -0.04 0.95 1.02 1ds5B1 LEU 18 H 0.07 0.18 -0.12 -0.55 8.37 7.95 1ds5B1 LEU 18 HA 0.06 0.03 0.34 -0.75 4.35 4.04 1ds5B1 LEU 18 HB2 0.04 0.05 -0.10 -0.04 1.64 1.59 1ds5B1 LEU 18 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.61 1ds5B1 LEU 18 HG 0.06 -0.05 -0.03 -0.04 1.64 1.58 1ds5B1 LEU 18 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1ds5B1 LEU 18 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.81 1ds5B1 ARG 19 H 0.11 0.08 -0.53 -0.55 8.46 7.56 1ds5B1 ARG 19 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1ds5B1 ARG 19 HB2 0.11 0.07 0.09 -0.04 1.90 2.13 1ds5B1 ARG 19 HB3 -0.08 -0.03 0.07 -0.04 1.80 1.72 1ds5B1 ARG 19 HG2 -0.14 -0.08 -0.02 -0.04 1.67 1.39 1ds5B1 ARG 19 HG3 -0.12 0.06 0.02 -0.04 1.67 1.58 1ds5B1 ARG 19 HD2 -1.64 0.03 0.04 -0.04 3.22 1.60 1ds5B1 ARG 19 HD3 -0.59 -0.07 0.03 -0.04 3.22 2.56 1ds5B1 PRO 20 HA 0.02 0.03 0.45 -0.51 4.44 4.43 1ds5B1 PRO 20 HB2 -0.04 -0.11 0.03 -0.04 2.28 2.11 1ds5B1 PRO 20 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 1ds5B1 PRO 20 HG2 0.06 -0.04 0.06 -0.04 2.03 2.07 1ds5B1 PRO 20 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1ds5B1 PRO 20 HD2 -0.03 0.11 0.22 -0.04 3.68 3.95 1ds5B1 PRO 20 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 1ds5B1 LYS 21 H -0.08 0.11 0.20 -0.55 8.42 8.10 1ds5B1 LYS 21 HA -0.82 0.21 0.41 -0.75 4.32 3.37 1ds5B1 LYS 21 HB2 -0.09 0.08 0.18 -0.04 1.87 1.99 1ds5B1 LYS 21 HB3 -0.27 -0.06 0.16 -0.04 1.79 1.59 1ds5B1 LYS 21 HG2 -0.76 -0.05 -0.12 -0.04 1.46 0.49 1ds5B1 LYS 21 HG3 -0.74 0.03 0.04 -0.04 1.46 0.76 1ds5B1 LYS 21 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 1ds5B1 LYS 21 HD3 -0.15 -0.01 0.03 -0.04 1.68 1.50 1ds5B1 LYS 21 HE2 -0.08 0.00 0.00 -0.04 2.99 2.88 1ds5B1 LYS 21 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.72 1ds5B1 GLU 22 H -0.27 0.08 -0.16 -0.55 8.60 7.70 1ds5B1 GLU 22 HA -0.41 0.06 0.24 -0.75 4.29 3.43 1ds5B1 GLU 22 HB2 -0.15 0.05 -0.00 -0.04 2.09 1.95 1ds5B1 GLU 22 HB3 -0.17 -0.03 0.05 -0.04 1.99 1.80 1ds5B1 GLU 22 HG2 -0.08 0.10 -0.30 -0.04 2.34 2.03 1ds5B1 GLU 22 HG3 -0.07 0.02 -0.08 -0.04 2.34 2.17 1ds5B1 TYR 23 H -0.18 0.32 -0.63 -0.55 8.29 7.24 1ds5B1 TYR 23 HA -0.09 0.00 0.27 -0.75 4.56 4.00 1ds5B1 TYR 23 HB2 -0.03 -0.10 0.05 -0.04 3.06 2.93 1ds5B1 TYR 23 HB3 -0.04 0.22 -0.01 -0.04 2.98 3.10 1ds5B1 TYR 23 HD2 0.17 -0.04 -0.10 -0.04 7.15 7.14 1ds5B1 TYR 23 HE2 0.22 0.05 -0.00 -0.04 6.85 7.07 1ds5B1 TRP 24 H -1.09 0.36 -0.14 -0.55 7.97 6.56 1ds5B1 TRP 24 HA -1.67 0.23 1.00 -0.75 4.62 3.43 1ds5B1 TRP 24 HB2 -0.72 -0.10 0.07 -0.04 3.23 2.44 1ds5B1 TRP 24 HB3 -0.69 0.06 -0.04 -0.04 3.23 2.53 1ds5B1 TRP 24 HD1 0.18 -0.01 -0.02 -0.04 7.22 7.33 1ds5B1 TRP 24 HE1 0.05 0.31 -0.08 -0.04 10.20 10.44 1ds5B1 TRP 24 HE3 -0.15 -0.10 -0.52 -0.04 7.59 6.78 1ds5B1 TRP 24 HZ2 -0.04 0.01 0.02 -0.04 7.44 7.39 1ds5B1 TRP 24 HZ3 -0.19 -0.08 -0.05 -0.04 7.13 6.77 1ds5B1 TRP 24 HH2 -0.11 -0.05 -0.01 -0.04 7.19 6.98 1ds5B1 ASP 25 H -1.00 0.57 -0.01 -0.55 8.40 7.42 1ds5B1 ASP 25 HA -0.18 0.05 0.66 -0.75 4.63 4.41 1ds5B1 ASP 25 HB2 -1.09 0.03 0.04 -0.04 2.71 1.65 1ds5B1 ASP 25 HB3 -0.68 0.05 -0.03 -0.04 2.70 1.99 1ds5B1 TYR 26 H -0.04 0.47 -0.09 -0.55 8.29 8.08 1ds5B1 TYR 26 HA -0.03 0.15 0.18 -0.75 4.56 4.11 1ds5B1 TYR 26 HB2 0.10 0.03 -0.16 -0.04 3.06 2.99 1ds5B1 TYR 26 HB3 0.25 0.11 -0.04 -0.04 2.98 3.27 1ds5B1 TYR 26 HD2 0.32 0.09 -0.21 -0.04 7.15 7.30 1ds5B1 TYR 26 HE2 0.26 0.02 0.03 -0.04 6.85 7.12 1ds5B1 GLU 27 H -0.38 0.12 -0.25 -0.55 8.60 7.55 1ds5B1 GLU 27 HA 0.10 0.08 0.61 -0.75 4.29 4.32 1ds5B1 GLU 27 HB2 -0.07 0.05 -0.06 -0.04 2.09 1.97 1ds5B1 GLU 27 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 1ds5B1 GLU 27 HG2 -0.47 -0.01 0.02 -0.04 2.34 1.84 1ds5B1 GLU 27 HG3 -0.27 0.01 0.02 -0.04 2.34 2.06 1ds5B1 ALA 28 H -0.11 0.22 -0.36 -0.55 8.40 7.61 1ds5B1 ALA 28 HA -0.05 0.05 0.40 -0.75 4.34 3.99 1ds5B1 ALA 28 HB3 -0.13 0.07 0.07 -0.04 1.41 1.39 1ds5B1 LEU 29 H 0.01 0.21 -0.77 -0.55 8.37 7.28 1ds5B1 LEU 29 HA -0.03 0.02 0.33 -0.75 4.35 3.91 1ds5B1 LEU 29 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 1ds5B1 LEU 29 HB3 0.03 0.01 0.02 -0.04 1.64 1.67 1ds5B1 LEU 29 HG -0.01 0.04 -0.01 -0.04 1.64 1.61 1ds5B1 LEU 29 HD13 -0.08 -0.06 -0.24 -0.04 0.93 0.51 1ds5B1 LEU 29 HD23 -0.06 -0.06 -0.07 -0.04 0.89 0.66 1ds5B1 THR 30 H -0.04 0.19 0.01 -0.55 8.28 7.89 1ds5B1 THR 30 HA 0.01 0.13 0.70 -0.75 4.39 4.48 1ds5B1 THR 30 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 1ds5B1 THR 30 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 1ds5B1 VAL 31 H -0.07 0.15 -0.05 -0.55 8.24 7.72 1ds5B1 VAL 31 HA -0.33 0.04 0.35 -0.75 4.13 3.43 1ds5B1 VAL 31 HB -0.49 0.00 0.07 -0.04 2.12 1.66 1ds5B1 VAL 31 HG13 -2.45 -0.03 -0.30 -0.04 0.97 -1.85 1ds5B1 VAL 31 HG23 -0.38 0.01 -0.06 -0.04 0.95 0.48 1ds5B1 GLN 32 H -0.31 0.15 0.13 -0.55 8.47 7.90 1ds5B1 GLN 32 HA -0.05 0.14 0.75 -0.75 4.36 4.45 1ds5B1 GLN 32 HB2 -0.11 -0.04 0.24 -0.04 2.15 2.20 1ds5B1 GLN 32 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 1ds5B1 GLN 32 HG2 -0.07 0.12 -0.23 -0.04 2.40 2.18 1ds5B1 GLN 32 HG3 -0.09 0.01 0.09 -0.04 2.39 2.36 1ds5B1 GLN 32 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1ds5B1 GLN 32 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 1ds5B1 TRP 33 H 0.04 0.21 -0.06 -0.55 7.97 7.61 1ds5B1 TRP 33 HA 0.00 0.07 0.28 -0.75 4.62 4.21 1ds5B1 TRP 33 HB2 0.01 0.02 0.06 -0.04 3.23 3.28 1ds5B1 TRP 33 HB3 0.01 -0.13 0.07 -0.04 3.23 3.15 1ds5B1 TRP 33 HD1 0.00 0.03 0.08 -0.04 7.22 7.29 1ds5B1 TRP 33 HE1 0.00 0.08 0.01 -0.04 10.20 10.25 1ds5B1 TRP 33 HE3 0.01 -0.15 -0.50 -0.04 7.59 6.91 1ds5B1 TRP 33 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 1ds5B1 TRP 33 HZ3 0.01 0.03 -0.25 -0.04 7.13 6.87 1ds5B1 TRP 33 HH2 0.01 0.04 -0.07 -0.04 7.19 7.13 1ds5B1 GLY 34 H 0.16 0.41 0.31 -0.55 8.43 8.76 1ds5B1 GLY 34 HA2 0.09 0.18 0.72 -0.51 4.01 4.49 1ds5B1 GLY 34 HA3 0.10 0.01 0.40 -0.51 4.01 4.00 1ds5B1 GLU 35 H 0.06 0.18 0.10 -0.55 8.60 8.39 1ds5B1 GLU 35 HA 0.06 0.14 0.61 -0.75 4.29 4.35 1ds5B1 GLU 35 HB2 -0.00 0.07 0.08 -0.04 2.09 2.20 1ds5B1 GLU 35 HB3 -0.05 0.03 0.17 -0.04 1.99 2.09 1ds5B1 GLU 35 HG2 -0.04 0.08 -0.10 -0.04 2.34 2.24 1ds5B1 GLU 35 HG3 -0.03 -0.24 -0.39 -0.04 2.34 1.64 1ds5B1 GLN 36 H 0.08 0.21 0.16 -0.55 8.47 8.37 1ds5B1 GLN 36 HA 0.17 0.10 0.37 -0.75 4.36 4.24 1ds5B1 GLN 36 HB2 0.05 -0.06 0.22 -0.04 2.15 2.32 1ds5B1 GLN 36 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1ds5B1 GLN 36 HG2 0.05 0.01 0.00 -0.04 2.40 2.42 1ds5B1 GLN 36 HG3 0.08 0.10 0.05 -0.04 2.39 2.58 1ds5B1 GLN 36 HE21 0.00 -0.21 0.09 -0.04 6.97 6.81 1ds5B1 GLN 36 HE22 0.01 0.07 0.04 -0.04 7.69 7.77 1ds5B1 ASP 37 H 0.02 0.08 -0.04 -0.55 8.40 7.90 1ds5B1 ASP 37 HA -0.00 0.08 0.32 -0.75 4.63 4.28 1ds5B1 ASP 37 HB2 -0.01 -0.09 0.00 -0.04 2.71 2.57 1ds5B1 ASP 37 HB3 -0.03 0.06 -0.15 -0.04 2.70 2.54 1ds5B1 ASP 38 H -0.09 0.16 -1.55 -0.55 8.40 6.37 1ds5B1 ASP 38 HA -0.24 -0.04 0.55 -0.75 4.63 4.15 1ds5B1 ASP 38 HB2 -0.32 0.65 0.18 -0.04 2.71 3.18 1ds5B1 ASP 38 HB3 -1.40 -0.08 -0.05 -0.04 2.70 1.13 1ds5B1 TYR 39 H 0.02 0.81 0.15 -0.55 8.29 8.72 1ds5B1 TYR 39 HA 0.01 0.20 1.00 -0.75 4.56 5.02 1ds5B1 TYR 39 HB2 0.02 -0.07 -0.05 -0.04 3.06 2.91 1ds5B1 TYR 39 HB3 0.02 -0.02 0.09 -0.04 2.98 3.02 1ds5B1 TYR 39 HD2 0.02 0.03 -0.20 -0.04 7.15 6.96 1ds5B1 TYR 39 HE2 0.02 -0.04 -0.13 -0.04 6.85 6.65 1ds5B1 GLU 40 H 0.15 0.46 0.31 -0.55 8.60 8.97 1ds5B1 GLU 40 HA 0.04 0.14 0.81 -0.75 4.29 4.53 1ds5B1 GLU 40 HB2 0.04 -0.03 -0.02 -0.04 2.09 2.04 1ds5B1 GLU 40 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 1ds5B1 GLU 40 HG2 0.02 0.11 -0.26 -0.04 2.34 2.17 1ds5B1 GLU 40 HG3 0.03 -0.07 -0.38 -0.04 2.34 1.88 1ds5B1 VAL 41 H -0.00 0.13 0.10 -0.55 8.24 7.92 1ds5B1 VAL 41 HA 0.04 0.15 1.09 -0.75 4.13 4.66 1ds5B1 VAL 41 HB -0.07 0.02 -0.02 -0.04 2.12 2.01 1ds5B1 VAL 41 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.87 1ds5B1 VAL 41 HG23 -0.13 -0.00 -0.08 -0.04 0.95 0.70 1ds5B1 VAL 42 H 0.10 0.58 0.38 -0.55 8.24 8.75 1ds5B1 VAL 42 HA 0.05 0.26 1.15 -0.75 4.13 4.83 1ds5B1 VAL 42 HB 0.04 -0.00 -0.14 -0.04 2.12 1.98 1ds5B1 VAL 42 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.91 1ds5B1 VAL 42 HG23 0.03 0.03 -0.29 -0.04 0.95 0.68 1ds5B1 ARG 43 H 0.16 0.35 0.33 -0.55 8.46 8.74 1ds5B1 ARG 43 HA 0.13 0.10 0.59 -0.75 4.34 4.41 1ds5B1 ARG 43 HB2 0.05 0.12 0.10 -0.04 1.90 2.13 1ds5B1 ARG 43 HB3 0.06 0.12 -0.06 -0.04 1.80 1.88 1ds5B1 ARG 43 HG2 0.06 0.00 -0.12 -0.04 1.67 1.57 1ds5B1 ARG 43 HG3 0.08 -0.14 0.09 -0.04 1.67 1.66 1ds5B1 ARG 43 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 1ds5B1 ARG 43 HD3 0.04 0.06 -0.01 -0.04 3.22 3.27 1ds5B1 LYS 44 H 0.06 0.13 0.17 -0.55 8.42 8.23 1ds5B1 LYS 44 HA -0.61 0.10 0.87 -0.75 4.32 3.92 1ds5B1 LYS 44 HB2 -0.18 -0.01 0.13 -0.04 1.87 1.76 1ds5B1 LYS 44 HB3 -0.16 0.01 0.07 -0.04 1.79 1.66 1ds5B1 LYS 44 HG2 -0.46 -0.06 0.15 -0.04 1.46 1.05 1ds5B1 LYS 44 HG3 -1.55 0.01 0.04 -0.04 1.46 -0.08 1ds5B1 LYS 44 HD2 -0.25 -0.00 -0.00 -0.04 1.69 1.40 1ds5B1 LYS 44 HD3 -0.13 -0.01 -0.01 -0.04 1.68 1.48 1ds5B1 LYS 44 HE2 -0.15 -0.04 -0.14 -0.04 2.99 2.62 1ds5B1 LYS 44 HE3 -0.14 0.03 -0.10 -0.04 2.99 2.75 1ds5B1 VAL 45 H -0.27 0.68 0.54 -0.55 8.24 8.64 1ds5B1 VAL 45 HA -0.04 0.19 0.91 -0.75 4.13 4.42 1ds5B1 VAL 45 HB -0.00 -0.02 -0.13 -0.04 2.12 1.93 1ds5B1 VAL 45 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 1ds5B1 VAL 45 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 1ds5B1 GLY 46 H -0.19 0.43 0.43 -0.55 8.43 8.56 1ds5B1 GLY 46 HA2 -0.06 0.13 0.47 -0.51 4.01 4.05 1ds5B1 GLY 46 HA3 -0.05 0.03 0.35 -0.51 4.01 3.83 1ds5B1 ARG 47 H -0.04 0.24 -0.01 -0.55 8.46 8.10 1ds5B1 ARG 47 HA -0.04 -0.03 0.74 -0.75 4.34 4.25 1ds5B1 ARG 47 HB2 -0.03 0.15 0.16 -0.04 1.90 2.13 1ds5B1 ARG 47 HB3 -0.08 0.06 0.13 -0.04 1.80 1.88 1ds5B1 ARG 47 HG2 -0.06 -0.11 -0.17 -0.04 1.67 1.29 1ds5B1 ARG 47 HG3 -0.04 0.02 0.13 -0.04 1.67 1.74 1ds5B1 ARG 47 HD2 -0.02 0.05 -0.00 -0.04 3.22 3.20 1ds5B1 ARG 47 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 1ds5B1 GLY 48 H -0.01 0.04 -0.01 -0.55 8.43 7.90 1ds5B1 GLY 48 HA2 -0.05 0.11 0.63 -0.51 4.01 4.20 1ds5B1 GLY 48 HA3 -0.03 -0.06 0.29 -0.51 4.01 3.70 1ds5B1 LYS 49 H -0.13 0.11 0.14 -0.55 8.42 7.98 1ds5B1 LYS 49 HA -0.22 0.10 0.36 -0.75 4.32 3.81 1ds5B1 LYS 49 HB2 -0.28 -0.02 0.16 -0.04 1.87 1.69 1ds5B1 LYS 49 HB3 -0.68 -0.05 0.12 -0.04 1.79 1.13 1ds5B1 LYS 49 HG2 -0.89 0.05 -0.09 -0.04 1.46 0.49 1ds5B1 LYS 49 HG3 -0.32 0.01 0.06 -0.04 1.46 1.16 1ds5B1 LYS 49 HD2 -0.22 -0.03 0.02 -0.04 1.69 1.42 1ds5B1 LYS 49 HD3 -0.43 0.01 -0.01 -0.04 1.68 1.21 1ds5B1 LYS 49 HE2 -0.16 0.02 -0.02 -0.04 2.99 2.79 1ds5B1 LYS 49 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.81 1ds5B1 TYR 50 H -0.11 -0.03 -0.15 -0.55 8.29 7.45 1ds5B1 TYR 50 HA 0.02 0.27 0.70 -0.75 4.56 4.79 1ds5B1 TYR 50 HB2 0.01 -0.07 -0.03 -0.04 3.06 2.93 1ds5B1 TYR 50 HB3 0.02 0.07 0.07 -0.04 2.98 3.10 1ds5B1 TYR 50 HD2 -0.00 0.04 -0.06 -0.04 7.15 7.09 1ds5B1 TYR 50 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 1ds5B1 SER 51 H 0.04 0.23 -0.35 -0.55 8.46 7.83 1ds5B1 SER 51 HA 0.11 0.22 0.81 -0.75 4.49 4.88 1ds5B1 SER 51 HB2 0.12 -0.04 -0.13 -0.04 3.95 3.85 1ds5B1 SER 51 HB3 0.12 0.05 -0.31 -0.04 3.93 3.76 1ds5B1 GLU 52 H 0.12 0.37 0.19 -0.55 8.60 8.74 1ds5B1 GLU 52 HA 0.01 0.11 0.97 -0.75 4.29 4.62 1ds5B1 GLU 52 HB2 0.12 0.07 -0.03 -0.04 2.09 2.20 1ds5B1 GLU 52 HB3 0.27 -0.04 0.20 -0.04 1.99 2.38 1ds5B1 GLU 52 HG2 0.33 -0.04 -0.06 -0.04 2.34 2.53 1ds5B1 GLU 52 HG3 -0.13 0.08 0.11 -0.04 2.34 2.37 1ds5B1 VAL 53 H -0.09 0.54 0.17 -0.55 8.24 8.31 1ds5B1 VAL 53 HA 0.14 0.36 1.29 -0.75 4.13 5.16 1ds5B1 VAL 53 HB -0.04 -0.09 0.06 -0.04 2.12 2.01 1ds5B1 VAL 53 HG13 0.07 0.02 -0.20 -0.04 0.97 0.81 1ds5B1 VAL 53 HG23 0.03 -0.03 -0.22 -0.04 0.95 0.70 1ds5B1 PHE 54 H 0.30 1.02 0.52 -0.55 8.34 9.63 1ds5B1 PHE 54 HA 0.05 0.14 1.28 -0.75 4.62 5.34 1ds5B1 PHE 54 HB2 0.05 -0.06 0.01 -0.04 3.15 3.11 1ds5B1 PHE 54 HB3 0.04 0.09 0.06 -0.04 3.06 3.21 1ds5B1 PHE 54 HD2 0.04 0.04 -0.25 -0.04 7.28 7.07 1ds5B1 PHE 54 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 1ds5B1 PHE 54 HZ 0.03 0.02 -0.07 -0.04 7.32 7.26 1ds5B1 GLU 55 H 0.17 0.53 0.38 -0.55 8.60 9.13 1ds5B1 GLU 55 HA 0.18 0.17 0.87 -0.75 4.29 4.76 1ds5B1 GLU 55 HB2 0.17 -0.00 0.12 -0.04 2.09 2.34 1ds5B1 GLU 55 HB3 0.10 -0.06 0.24 -0.04 1.99 2.22 1ds5B1 GLU 55 HG2 -0.02 0.06 -0.12 -0.04 2.34 2.22 1ds5B1 GLU 55 HG3 -0.10 0.04 0.13 -0.04 2.34 2.37 1ds5B1 GLY 56 H 0.08 0.77 0.31 -0.55 8.43 9.05 1ds5B1 GLY 56 HA2 0.07 0.05 0.93 -0.51 4.01 4.54 1ds5B1 GLY 56 HA3 0.06 0.01 0.31 -0.51 4.01 3.88 1ds5B1 ILE 57 H 0.11 0.39 0.29 -0.55 8.25 8.49 1ds5B1 ILE 57 HA 0.07 0.22 0.67 -0.75 4.18 4.38 1ds5B1 ILE 57 HB 0.02 0.05 -0.43 -0.04 1.89 1.49 1ds5B1 ILE 57 HG12 0.04 0.02 -0.37 -0.04 1.49 1.15 1ds5B1 ILE 57 HG13 0.03 0.05 -0.25 -0.04 1.21 1.01 1ds5B1 ILE 57 HG23 0.05 0.01 -0.24 -0.04 0.93 0.70 1ds5B1 ILE 57 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 1ds5B1 ASN 58 H 0.12 0.50 0.12 -0.55 8.53 8.72 1ds5B1 ASN 58 HA 0.16 0.33 0.89 -0.75 4.76 5.38 1ds5B1 ASN 58 HB2 0.25 0.17 0.09 -0.04 2.88 3.35 1ds5B1 ASN 58 HB3 0.09 -0.32 0.24 -0.04 2.79 2.76 1ds5B1 ASN 58 HD21 0.06 0.02 0.03 -0.04 7.03 7.10 1ds5B1 ASN 58 HD22 0.33 0.08 -0.01 -0.04 7.74 8.10 1ds5B1 VAL 59 H -0.06 0.53 0.19 -0.55 8.24 8.35 1ds5B1 VAL 59 HA -0.00 0.06 0.27 -0.75 4.13 3.71 1ds5B1 VAL 59 HB -0.03 0.00 -0.01 -0.04 2.12 2.04 1ds5B1 VAL 59 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 1ds5B1 VAL 59 HG23 -0.09 0.08 0.03 -0.04 0.95 0.94 1ds5B1 ASN 60 H -0.09 0.10 -0.12 -0.55 8.53 7.88 1ds5B1 ASN 60 HA -0.03 0.11 0.47 -0.75 4.76 4.56 1ds5B1 ASN 60 HB2 -0.07 -0.08 0.16 -0.04 2.88 2.85 1ds5B1 ASN 60 HB3 -0.03 0.05 0.03 -0.04 2.79 2.79 1ds5B1 ASN 60 HD21 -0.09 -0.01 0.03 -0.04 7.03 6.91 1ds5B1 ASN 60 HD22 -0.09 0.01 0.05 -0.04 7.74 7.67 1ds5B1 ASN 61 H -0.01 0.01 -0.03 -0.55 8.53 7.95 1ds5B1 ASN 61 HA 0.01 0.20 0.62 -0.75 4.76 4.84 1ds5B1 ASN 61 HB2 0.02 0.04 0.09 -0.04 2.88 2.99 1ds5B1 ASN 61 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 1ds5B1 ASN 61 HD21 0.10 0.03 0.01 -0.04 7.03 7.13 1ds5B1 ASN 61 HD22 0.04 0.02 0.02 -0.04 7.74 7.79 1ds5B1 ASN 62 H 0.01 0.41 -0.29 -0.55 8.53 8.12 1ds5B1 ASN 62 HA 0.02 0.14 0.28 -0.75 4.76 4.45 1ds5B1 ASN 62 HB2 0.01 0.19 -0.02 -0.04 2.88 3.02 1ds5B1 ASN 62 HB3 0.01 -0.09 0.22 -0.04 2.79 2.89 1ds5B1 ASN 62 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.96 1ds5B1 ASN 62 HD22 0.00 -0.06 -0.00 -0.04 7.74 7.64 1ds5B1 GLU 63 H 0.05 0.02 -0.05 -0.55 8.60 8.07 1ds5B1 GLU 63 HA 0.02 0.19 0.94 -0.75 4.29 4.69 1ds5B1 GLU 63 HB2 0.07 -0.10 0.04 -0.04 2.09 2.07 1ds5B1 GLU 63 HB3 0.06 0.09 -0.00 -0.04 1.99 2.09 1ds5B1 GLU 63 HG2 0.04 0.09 -0.13 -0.04 2.34 2.30 1ds5B1 GLU 63 HG3 0.04 0.01 -0.25 -0.04 2.34 2.10 1ds5B1 LYS 64 H -0.02 0.10 0.17 -0.55 8.42 8.11 1ds5B1 LYS 64 HA -0.08 0.18 0.45 -0.75 4.32 4.12 1ds5B1 LYS 64 HB2 -0.20 -0.00 0.15 -0.04 1.87 1.78 1ds5B1 LYS 64 HB3 -0.52 -0.05 -0.00 -0.04 1.79 1.17 1ds5B1 LYS 64 HG2 -0.40 0.07 0.13 -0.04 1.46 1.22 1ds5B1 LYS 64 HG3 -0.21 0.02 0.04 -0.04 1.46 1.27 1ds5B1 LYS 64 HD2 -1.45 -0.04 -0.04 -0.04 1.69 0.12 1ds5B1 LYS 64 HD3 -0.36 0.00 -0.01 -0.04 1.68 1.27 1ds5B1 LYS 64 HE2 -0.16 -0.01 -0.02 -0.04 2.99 2.76 1ds5B1 LYS 64 HE3 -0.15 0.03 -0.01 -0.04 2.99 2.82 1ds5B1 CYS 65 H -0.01 0.47 0.22 -0.55 8.50 8.64 1ds5B1 CYS 65 HA 0.18 0.04 0.39 -0.75 4.58 4.44 1ds5B1 CYS 65 HB2 0.00 0.27 0.02 -0.04 2.97 3.22 1ds5B1 CYS 65 HB3 0.06 0.11 -0.24 -0.04 2.97 2.86 1ds5B1 ILE 66 H 0.18 0.55 -0.09 -0.55 8.25 8.34 1ds5B1 ILE 66 HA 0.20 0.19 1.07 -0.75 4.18 4.89 1ds5B1 ILE 66 HB 0.24 -0.02 -0.00 -0.04 1.89 2.07 1ds5B1 ILE 66 HG12 0.30 -0.10 -0.32 -0.04 1.49 1.33 1ds5B1 ILE 66 HG13 0.06 -0.01 -0.08 -0.04 1.21 1.14 1ds5B1 ILE 66 HG23 0.16 -0.01 -0.25 -0.04 0.93 0.80 1ds5B1 ILE 66 HD13 0.23 0.02 -0.06 -0.04 0.88 1.03 1ds5B1 ILE 67 H 0.17 1.11 0.38 -0.55 8.25 9.36 1ds5B1 ILE 67 HA 0.04 0.18 0.88 -0.75 4.18 4.53 1ds5B1 ILE 67 HB 0.17 -0.03 0.06 -0.04 1.89 2.04 1ds5B1 ILE 67 HG12 -0.07 0.04 -0.17 -0.04 1.49 1.24 1ds5B1 ILE 67 HG13 -0.01 -0.06 -0.31 -0.04 1.21 0.79 1ds5B1 ILE 67 HG23 0.05 -0.01 -0.30 -0.04 0.93 0.64 1ds5B1 ILE 67 HD13 0.01 -0.00 -0.25 -0.04 0.88 0.60 1ds5B1 LYS 68 H 0.13 0.75 0.34 -0.55 8.42 9.09 1ds5B1 LYS 68 HA 0.19 0.16 0.84 -0.75 4.32 4.76 1ds5B1 LYS 68 HB2 0.33 -0.01 -0.04 -0.04 1.87 2.11 1ds5B1 LYS 68 HB3 0.30 -0.02 0.24 -0.04 1.79 2.27 1ds5B1 LYS 68 HG2 0.17 0.03 -0.34 -0.04 1.46 1.27 1ds5B1 LYS 68 HG3 0.15 -0.05 -0.15 -0.04 1.46 1.37 1ds5B1 LYS 68 HD2 0.40 -0.01 -0.06 -0.04 1.69 1.98 1ds5B1 LYS 68 HD3 0.27 0.00 -0.08 -0.04 1.68 1.83 1ds5B1 LYS 68 HE2 0.14 0.08 -0.14 -0.04 2.99 3.03 1ds5B1 LYS 68 HE3 0.11 -0.03 -0.12 -0.04 2.99 2.90 1ds5B1 ILE 69 H 0.20 0.61 0.25 -0.55 8.25 8.76 1ds5B1 ILE 69 HA 0.11 0.17 0.94 -0.75 4.18 4.64 1ds5B1 ILE 69 HB 0.20 -0.02 0.25 -0.04 1.89 2.28 1ds5B1 ILE 69 HG12 0.07 0.05 -0.13 -0.04 1.49 1.43 1ds5B1 ILE 69 HG13 0.18 -0.05 -0.21 -0.04 1.21 1.08 1ds5B1 ILE 69 HG23 0.09 0.04 -0.20 -0.04 0.93 0.82 1ds5B1 ILE 69 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.71 1ds5B1 LEU 70 H 0.11 0.27 0.17 -0.55 8.37 8.38 1ds5B1 LEU 70 HA 0.12 -0.05 0.50 -0.75 4.35 4.17 1ds5B1 LEU 70 HB2 0.10 0.05 0.10 -0.04 1.64 1.85 1ds5B1 LEU 70 HB3 0.10 0.07 0.03 -0.04 1.64 1.80 1ds5B1 LEU 70 HG 0.11 0.01 0.01 -0.04 1.64 1.73 1ds5B1 LEU 70 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1ds5B1 LEU 70 HD23 0.13 -0.04 -0.13 -0.04 0.89 0.80 1ds5B1 LYS 71 H 0.13 0.51 0.43 -0.55 8.42 8.93 1ds5B1 LYS 71 HA 0.09 0.01 0.40 -0.75 4.32 4.06 1ds5B1 LYS 71 HB2 0.14 0.09 -0.14 -0.04 1.87 1.92 1ds5B1 LYS 71 HB3 0.10 0.03 0.02 -0.04 1.79 1.90 1ds5B1 LYS 71 HG2 0.06 -0.04 -0.02 -0.04 1.46 1.42 1ds5B1 LYS 71 HG3 0.08 -0.09 -0.17 -0.04 1.46 1.24 1ds5B1 LYS 71 HD2 0.02 -0.04 -0.27 -0.04 1.69 1.36 1ds5B1 LYS 71 HD3 0.02 0.04 0.04 -0.04 1.68 1.75 1ds5B1 LYS 71 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.86 1ds5B1 LYS 71 HE3 0.03 -0.08 -0.13 -0.04 2.99 2.77 1ds5B1 PRO 72 HA 0.06 0.01 0.40 -0.51 4.44 4.41 1ds5B1 PRO 72 HB2 0.07 -0.01 0.14 -0.04 2.28 2.44 1ds5B1 PRO 72 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 1ds5B1 PRO 72 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 1ds5B1 PRO 72 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1ds5B1 PRO 72 HD2 0.07 0.09 0.20 -0.04 3.68 4.00 1ds5B1 PRO 72 HD3 0.07 0.17 0.19 -0.04 3.65 4.03 1ds5B1 VAL 73 H 0.05 0.30 0.21 -0.55 8.24 8.26 1ds5B1 VAL 73 HA 0.03 0.08 0.60 -0.75 4.13 4.09 1ds5B1 VAL 73 HB -0.08 -0.08 -0.00 -0.04 2.12 1.91 1ds5B1 VAL 73 HG13 0.01 0.02 -0.21 -0.04 0.97 0.76 1ds5B1 VAL 73 HG23 0.02 0.10 -0.16 -0.04 0.95 0.86 1ds5B1 LYS 74 H -0.00 0.16 0.12 -0.55 8.42 8.15 1ds5B1 LYS 74 HA 0.03 0.05 0.39 -0.75 4.32 4.04 1ds5B1 LYS 74 HB2 0.01 -0.05 0.12 -0.04 1.87 1.92 1ds5B1 LYS 74 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 1ds5B1 LYS 74 HG2 0.02 0.04 0.10 -0.04 1.46 1.58 1ds5B1 LYS 74 HG3 -0.00 0.05 0.13 -0.04 1.46 1.59 1ds5B1 LYS 74 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1ds5B1 LYS 74 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1ds5B1 LYS 74 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 1ds5B1 LYS 74 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 1ds5B1 LYS 75 H 0.05 0.18 0.24 -0.55 8.42 8.33 1ds5B1 LYS 75 HA 0.07 0.14 0.48 -0.75 4.32 4.26 1ds5B1 LYS 75 HB2 0.06 -0.02 0.19 -0.04 1.87 2.05 1ds5B1 LYS 75 HB3 0.08 0.05 0.11 -0.04 1.79 1.99 1ds5B1 LYS 75 HG2 0.08 0.05 0.11 -0.04 1.46 1.67 1ds5B1 LYS 75 HG3 0.05 -0.01 0.19 -0.04 1.46 1.65 1ds5B1 LYS 75 HD2 0.07 0.02 0.06 -0.04 1.69 1.80 1ds5B1 LYS 75 HD3 0.05 0.05 0.06 -0.04 1.68 1.79 1ds5B1 LYS 75 HE2 0.04 -0.02 0.08 -0.04 2.99 3.05 1ds5B1 LYS 75 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 1ds5B1 LYS 76 H 0.06 0.09 -0.26 -0.55 8.42 7.75 1ds5B1 LYS 76 HA 0.14 0.10 0.36 -0.75 4.32 4.16 1ds5B1 LYS 76 HB2 0.20 0.03 0.08 -0.04 1.87 2.15 1ds5B1 LYS 76 HB3 0.09 0.04 0.10 -0.04 1.79 1.97 1ds5B1 LYS 76 HG2 0.06 -0.12 -0.00 -0.04 1.46 1.37 1ds5B1 LYS 76 HG3 0.11 0.06 -0.14 -0.04 1.46 1.45 1ds5B1 LYS 76 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 1ds5B1 LYS 76 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 1ds5B1 LYS 76 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1ds5B1 LYS 76 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 1ds5B1 LYS 77 H 0.04 0.66 -0.46 -0.55 8.42 8.11 1ds5B1 LYS 77 HA -0.01 0.13 0.57 -0.75 4.32 4.25 1ds5B1 LYS 77 HB2 -0.03 -0.11 0.06 -0.04 1.87 1.75 1ds5B1 LYS 77 HB3 -0.06 0.10 -0.02 -0.04 1.79 1.77 1ds5B1 LYS 77 HG2 -0.10 0.05 0.14 -0.04 1.46 1.52 1ds5B1 LYS 77 HG3 -0.15 -0.02 0.06 -0.04 1.46 1.31 1ds5B1 LYS 77 HD2 -0.23 -0.02 -0.04 -0.04 1.69 1.36 1ds5B1 LYS 77 HD3 -0.12 -0.06 0.08 -0.04 1.68 1.54 1ds5B1 LYS 77 HE2 -0.19 0.34 0.15 -0.04 2.99 3.25 1ds5B1 LYS 77 HE3 -0.49 -0.04 0.04 -0.04 2.99 2.46 1ds5B1 ILE 78 H 0.03 0.50 -0.26 -0.55 8.25 7.98 1ds5B1 ILE 78 HA -0.00 0.15 0.89 -0.75 4.18 4.47 1ds5B1 ILE 78 HB 0.06 0.16 0.16 -0.04 1.89 2.22 1ds5B1 ILE 78 HG12 0.03 0.01 -0.19 -0.04 1.49 1.29 1ds5B1 ILE 78 HG13 0.04 0.13 -0.19 -0.04 1.21 1.15 1ds5B1 ILE 78 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 1ds5B1 ILE 78 HD13 0.09 0.01 -0.06 -0.04 0.88 0.87 1ds5B1 LYS 79 H 0.05 0.45 0.12 -0.55 8.42 8.49 1ds5B1 LYS 79 HA -0.00 -0.02 0.31 -0.75 4.32 3.85 1ds5B1 LYS 79 HB2 0.15 -0.02 0.11 -0.04 1.87 2.06 1ds5B1 LYS 79 HB3 0.15 0.27 0.09 -0.04 1.79 2.25 1ds5B1 LYS 79 HG2 0.03 -0.07 -0.05 -0.04 1.46 1.33 1ds5B1 LYS 79 HG3 0.05 -0.08 0.01 -0.04 1.46 1.40 1ds5B1 LYS 79 HD2 0.08 -0.15 -0.08 -0.04 1.69 1.50 1ds5B1 LYS 79 HD3 0.09 0.09 0.11 -0.04 1.68 1.93 1ds5B1 LYS 79 HE2 0.05 -0.02 0.06 -0.04 2.99 3.03 1ds5B1 LYS 79 HE3 0.04 0.61 0.02 -0.04 2.99 3.61 1ds5B1 ARG 80 H -0.08 0.09 -0.80 -0.55 8.46 7.12 1ds5B1 ARG 80 HA -0.51 0.06 0.29 -0.75 4.34 3.43 1ds5B1 ARG 80 HB2 -0.75 0.06 0.05 -0.04 1.90 1.22 1ds5B1 ARG 80 HB3 -0.24 0.03 -0.03 -0.04 1.80 1.51 1ds5B1 ARG 80 HG2 -0.27 0.14 -0.29 -0.04 1.67 1.20 1ds5B1 ARG 80 HG3 -0.60 -0.09 -0.05 -0.04 1.67 0.88 1ds5B1 ARG 80 HD2 -0.23 -0.11 0.06 -0.04 3.22 2.90 1ds5B1 ARG 80 HD3 -0.41 -0.06 0.02 -0.04 3.22 2.72 1ds5B1 GLU 81 H -0.09 0.21 -0.29 -0.55 8.60 7.89 1ds5B1 GLU 81 HA -0.01 0.14 0.16 -0.75 4.29 3.82 1ds5B1 GLU 81 HB2 -0.00 0.14 0.15 -0.04 2.09 2.33 1ds5B1 GLU 81 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.92 1ds5B1 GLU 81 HG2 0.12 -0.09 -0.41 -0.04 2.34 1.91 1ds5B1 GLU 81 HG3 0.02 0.11 -0.12 -0.04 2.34 2.32 1ds5B1 ILE 82 H -0.04 0.47 -0.16 -0.55 8.25 7.98 1ds5B1 ILE 82 HA -0.07 -0.07 0.20 -0.75 4.18 3.49 1ds5B1 ILE 82 HB -0.07 0.09 0.03 -0.04 1.89 1.90 1ds5B1 ILE 82 HG12 -0.06 -0.11 -0.01 -0.04 1.49 1.26 1ds5B1 ILE 82 HG13 -0.06 0.25 -0.15 -0.04 1.21 1.21 1ds5B1 ILE 82 HG23 -0.15 -0.02 -0.17 -0.04 0.93 0.55 1ds5B1 ILE 82 HD13 -0.20 -0.03 -0.09 -0.04 0.88 0.51 1ds5B1 LYS 83 H -0.04 0.63 -0.21 -0.55 8.42 8.25 1ds5B1 LYS 83 HA -0.03 -0.05 0.38 -0.75 4.32 3.87 1ds5B1 LYS 83 HB2 0.08 0.06 0.16 -0.04 1.87 2.13 1ds5B1 LYS 83 HB3 0.12 0.04 0.15 -0.04 1.79 2.06 1ds5B1 LYS 83 HG2 0.14 -0.02 -0.12 -0.04 1.46 1.41 1ds5B1 LYS 83 HG3 0.14 0.08 -0.13 -0.04 1.46 1.52 1ds5B1 LYS 83 HD2 -0.02 -0.11 0.07 -0.04 1.69 1.59 1ds5B1 LYS 83 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1ds5B1 LYS 83 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 1ds5B1 LYS 83 HE3 -0.03 -0.08 -0.05 -0.04 2.99 2.78 1ds5B1 ILE 84 H -0.12 0.88 0.01 -0.55 8.25 8.48 1ds5B1 ILE 84 HA -0.25 0.02 0.27 -0.75 4.18 3.46 1ds5B1 ILE 84 HB -0.11 0.19 0.12 -0.04 1.89 2.04 1ds5B1 ILE 84 HG12 -0.33 0.20 -0.04 -0.04 1.49 1.28 1ds5B1 ILE 84 HG13 -0.21 0.02 -0.26 -0.04 1.21 0.72 1ds5B1 ILE 84 HG23 -0.17 -0.04 -0.24 -0.04 0.93 0.43 1ds5B1 ILE 84 HD13 -0.83 -0.04 -0.17 -0.04 0.88 -0.20 1ds5B1 LEU 85 H -0.11 0.68 -0.27 -0.55 8.37 8.12 1ds5B1 LEU 85 HA -0.33 -0.04 0.37 -0.75 4.35 3.60 1ds5B1 LEU 85 HB2 -0.06 0.14 0.04 -0.04 1.64 1.72 1ds5B1 LEU 85 HB3 -0.05 -0.12 -0.04 -0.04 1.64 1.39 1ds5B1 LEU 85 HG -0.00 0.10 -0.10 -0.04 1.64 1.60 1ds5B1 LEU 85 HD13 0.27 -0.07 -0.18 -0.04 0.93 0.91 1ds5B1 LEU 85 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.56 1ds5B1 GLN 86 H -0.08 0.76 0.10 -0.55 8.47 8.70 1ds5B1 GLN 86 HA -0.06 -0.03 0.45 -0.75 4.36 3.97 1ds5B1 GLN 86 HB2 -0.05 0.11 0.16 -0.04 2.15 2.34 1ds5B1 GLN 86 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.95 1ds5B1 GLN 86 HG2 -0.08 -0.09 -0.01 -0.04 2.40 2.18 1ds5B1 GLN 86 HG3 -0.08 0.37 0.01 -0.04 2.39 2.65 1ds5B1 GLN 86 HE21 -0.11 -0.05 -0.05 -0.04 6.97 6.72 1ds5B1 GLN 86 HE22 -0.11 -0.03 -0.07 -0.04 7.69 7.44 1ds5B1 ASN 87 H -0.06 0.77 -0.12 -0.55 8.53 8.57 1ds5B1 ASN 87 HA 0.07 -0.05 0.35 -0.75 4.76 4.38 1ds5B1 ASN 87 HB2 -0.08 0.15 0.17 -0.04 2.88 3.08 1ds5B1 ASN 87 HB3 0.09 -0.05 0.00 -0.04 2.79 2.80 1ds5B1 ASN 87 HD21 -0.05 0.16 -0.00 -0.04 7.03 7.09 1ds5B1 ASN 87 HD22 0.13 -0.13 -0.18 -0.04 7.74 7.51 1ds5B1 LEU 88 H -0.16 0.45 -0.09 -0.55 8.37 8.02 1ds5B1 LEU 88 HA 0.10 0.07 0.71 -0.75 4.35 4.47 1ds5B1 LEU 88 HB2 -0.42 0.00 0.11 -0.04 1.64 1.29 1ds5B1 LEU 88 HB3 -0.21 -0.13 0.00 -0.04 1.64 1.26 1ds5B1 LEU 88 HG -0.30 0.38 0.05 -0.04 1.64 1.72 1ds5B1 LEU 88 HD13 -0.95 -0.06 -0.11 -0.04 0.93 -0.23 1ds5B1 LEU 88 HD23 -0.24 0.01 -0.08 -0.04 0.89 0.53 1ds5B1 CYS 89 H -0.08 0.64 0.01 -0.55 8.50 8.52 1ds5B1 CYS 89 HA -0.05 -0.13 0.37 -0.75 4.58 4.01 1ds5B1 CYS 89 HB2 -0.04 0.07 0.23 -0.04 2.97 3.19 1ds5B1 CYS 89 HB3 -0.02 0.06 0.09 -0.04 2.97 3.06 1ds5B1 GLY 90 H -0.04 0.08 0.09 -0.55 8.43 8.01 1ds5B1 GLY 90 HA2 -0.06 -0.09 0.35 -0.51 4.01 3.70 1ds5B1 GLY 90 HA3 -0.06 0.16 0.69 -0.51 4.01 4.29 1ds5B1 GLY 91 H -0.10 0.83 -0.33 -0.55 8.43 8.28 1ds5B1 GLY 91 HA2 -1.05 0.03 0.38 -0.51 4.01 2.86 1ds5B1 GLY 91 HA3 -0.71 -0.00 0.30 -0.51 4.01 3.09 1ds5B1 PRO 92 HA -0.11 0.00 0.48 -0.51 4.44 4.30 1ds5B1 PRO 92 HB2 -0.09 -0.01 -0.04 -0.04 2.28 2.10 1ds5B1 PRO 92 HB3 -0.12 0.04 0.14 -0.04 2.02 2.03 1ds5B1 PRO 92 HG2 -0.13 0.06 0.08 -0.04 2.03 2.00 1ds5B1 PRO 92 HG3 -0.15 0.02 0.10 -0.04 2.03 1.96 1ds5B1 PRO 92 HD2 -1.25 0.07 0.27 -0.04 3.68 2.73 1ds5B1 PRO 92 HD3 -0.39 0.16 0.22 -0.04 3.65 3.59 1ds5B1 ASN 93 H -0.03 0.12 0.18 -0.55 8.53 8.25 1ds5B1 ASN 93 HA 0.01 0.13 0.40 -0.75 4.76 4.54 1ds5B1 ASN 93 HB2 -0.02 0.11 -0.26 -0.04 2.88 2.67 1ds5B1 ASN 93 HB3 -0.00 -0.12 0.07 -0.04 2.79 2.69 1ds5B1 ASN 93 HD21 -0.07 -0.06 -0.00 -0.04 7.03 6.86 1ds5B1 ASN 93 HD22 -0.08 0.40 -0.06 -0.04 7.74 7.95 1ds5B1 ILE 94 H -0.02 0.52 -0.45 -0.55 8.25 7.75 1ds5B1 ILE 94 HA 0.17 0.03 0.90 -0.75 4.18 4.53 1ds5B1 ILE 94 HB -0.04 0.17 -0.06 -0.04 1.89 1.92 1ds5B1 ILE 94 HG12 0.07 0.16 -0.41 -0.04 1.49 1.26 1ds5B1 ILE 94 HG13 0.13 -0.04 -0.08 -0.04 1.21 1.18 1ds5B1 ILE 94 HG23 -0.23 0.05 -0.20 -0.04 0.93 0.50 1ds5B1 ILE 94 HD13 0.26 0.00 -0.13 -0.04 0.88 0.97 1ds5B1 VAL 95 H 0.26 0.46 0.25 -0.55 8.24 8.66 1ds5B1 VAL 95 HA 0.07 -0.01 0.26 -0.75 4.13 3.69 1ds5B1 VAL 95 HB 0.12 0.25 0.08 -0.04 2.12 2.53 1ds5B1 VAL 95 HG13 0.07 -0.05 -0.21 -0.04 0.97 0.74 1ds5B1 VAL 95 HG23 -0.05 -0.04 -0.06 -0.04 0.95 0.75 1ds5B1 LYS 96 H 0.13 0.07 0.14 -0.55 8.42 8.20 1ds5B1 LYS 96 HA 0.06 0.25 1.11 -0.75 4.32 5.00 1ds5B1 LYS 96 HB2 0.03 0.09 -0.01 -0.04 1.87 1.94 1ds5B1 LYS 96 HB3 0.07 -0.04 0.14 -0.04 1.79 1.91 1ds5B1 LYS 96 HG2 0.07 -0.15 -0.11 -0.04 1.46 1.22 1ds5B1 LYS 96 HG3 0.03 0.15 -0.46 -0.04 1.46 1.14 1ds5B1 LYS 96 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1ds5B1 LYS 96 HD3 0.03 0.02 -0.08 -0.04 1.68 1.61 1ds5B1 LYS 96 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1ds5B1 LYS 96 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1ds5B1 LEU 97 H 0.05 0.27 0.09 -0.55 8.37 8.22 1ds5B1 LEU 97 HA -0.29 -0.03 0.42 -0.75 4.35 3.70 1ds5B1 LEU 97 HB2 -0.10 -0.04 -0.02 -0.04 1.64 1.45 1ds5B1 LEU 97 HB3 -0.08 0.10 0.04 -0.04 1.64 1.66 1ds5B1 LEU 97 HG -0.16 0.02 -0.42 -0.04 1.64 1.04 1ds5B1 LEU 97 HD13 -0.50 0.02 -0.09 -0.04 0.93 0.31 1ds5B1 LEU 97 HD23 -0.15 0.00 -0.12 -0.04 0.89 0.58 1ds5B1 LEU 98 H -0.18 0.45 0.31 -0.55 8.37 8.39 1ds5B1 LEU 98 HA -0.02 0.17 0.62 -0.75 4.35 4.37 1ds5B1 LEU 98 HB2 -0.05 0.31 0.18 -0.04 1.64 2.03 1ds5B1 LEU 98 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 1ds5B1 LEU 98 HG 0.05 -0.04 -0.02 -0.04 1.64 1.59 1ds5B1 LEU 98 HD13 0.03 -0.00 -0.23 -0.04 0.93 0.68 1ds5B1 LEU 98 HD23 0.06 -0.03 -0.25 -0.04 0.89 0.63 1ds5B1 ASP 99 H -0.17 0.22 0.04 -0.55 8.40 7.94 1ds5B1 ASP 99 HA -0.04 0.08 0.43 -0.75 4.63 4.35 1ds5B1 ASP 99 HB2 0.08 0.46 -0.20 -0.04 2.71 3.02 1ds5B1 ASP 99 HB3 0.05 -0.08 -0.25 -0.04 2.70 2.37 1ds5B1 ILE 100 H -0.07 0.25 0.16 -0.55 8.25 8.04 1ds5B1 ILE 100 HA -0.09 0.22 0.99 -0.75 4.18 4.55 1ds5B1 ILE 100 HB -0.18 0.05 0.11 -0.04 1.89 1.83 1ds5B1 ILE 100 HG12 -0.65 -0.03 -0.11 -0.04 1.49 0.66 1ds5B1 ILE 100 HG13 -0.41 -0.08 -0.14 -0.04 1.21 0.54 1ds5B1 ILE 100 HG23 -0.20 0.01 -0.14 -0.04 0.93 0.56 1ds5B1 ILE 100 HD13 -0.50 0.05 -0.28 -0.04 0.88 0.10 1ds5B1 VAL 101 H 0.13 0.48 0.25 -0.55 8.24 8.54 1ds5B1 VAL 101 HA 0.40 0.13 0.98 -0.75 4.13 4.88 1ds5B1 VAL 101 HB 0.18 -0.01 -0.02 -0.04 2.12 2.23 1ds5B1 VAL 101 HG13 0.20 -0.01 -0.50 -0.04 0.97 0.62 1ds5B1 VAL 101 HG23 0.12 0.03 -0.12 -0.04 0.95 0.93 1ds5B1 ARG 102 H 0.25 0.12 0.03 -0.55 8.46 8.31 1ds5B1 ARG 102 HA -0.11 0.14 0.32 -0.75 4.34 3.93 1ds5B1 ARG 102 HB2 -1.72 0.03 -0.03 -0.04 1.90 0.14 1ds5B1 ARG 102 HB3 -0.53 0.02 -0.01 -0.04 1.80 1.23 1ds5B1 ARG 102 HG2 -0.55 -0.01 -0.01 -0.04 1.67 1.06 1ds5B1 ARG 102 HG3 -0.67 0.01 -0.04 -0.04 1.67 0.92 1ds5B1 ARG 102 HD2 -0.80 0.07 -0.03 -0.04 3.22 2.42 1ds5B1 ARG 102 HD3 -2.43 0.02 -0.06 -0.04 3.22 0.71 1ds5B1 ASP 103 H -0.23 0.17 -0.03 -0.55 8.40 7.76 1ds5B1 ASP 103 HA -0.03 0.06 0.59 -0.75 4.63 4.49 1ds5B1 ASP 103 HB2 -0.00 0.25 -0.13 -0.04 2.71 2.79 1ds5B1 ASP 103 HB3 -0.03 -0.07 -0.14 -0.04 2.70 2.41 1ds5B1 GLN 104 H -0.04 0.14 0.07 -0.55 8.47 8.10 1ds5B1 GLN 104 HA -0.09 0.07 0.35 -0.75 4.36 3.94 1ds5B1 GLN 104 HB2 -0.02 -0.03 0.16 -0.04 2.15 2.21 1ds5B1 GLN 104 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 1ds5B1 GLN 104 HG2 -0.04 0.06 0.02 -0.04 2.40 2.40 1ds5B1 GLN 104 HG3 -0.03 0.01 0.06 -0.04 2.39 2.38 1ds5B1 GLN 104 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1ds5B1 GLN 104 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 1ds5B1 HIS 105 H 0.06 -0.07 -0.35 -0.55 8.41 7.51 1ds5B1 HIS 105 HA -0.04 0.19 0.63 -0.75 4.63 4.65 1ds5B1 HIS 105 HB2 -0.03 -0.01 0.07 -0.04 3.26 3.25 1ds5B1 HIS 105 HB3 -0.03 -0.15 0.18 -0.04 3.20 3.16 1ds5B1 HIS 105 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1ds5B1 HIS 105 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.64 1ds5B1 SER 106 H 0.27 0.03 0.06 -0.55 8.46 8.28 1ds5B1 SER 106 HA 0.16 0.09 0.33 -0.75 4.49 4.32 1ds5B1 SER 106 HB2 0.08 0.08 0.05 -0.04 3.95 4.11 1ds5B1 SER 106 HB3 0.16 -0.04 0.08 -0.04 3.93 4.09 1ds5B1 LYS 107 H -0.07 0.36 -0.68 -0.55 8.42 7.47 1ds5B1 LYS 107 HA -0.20 -0.17 0.27 -0.75 4.32 3.46 1ds5B1 LYS 107 HB2 -0.13 0.08 -0.00 -0.04 1.87 1.78 1ds5B1 LYS 107 HB3 -0.07 0.17 0.11 -0.04 1.79 1.96 1ds5B1 LYS 107 HG2 -0.10 -0.00 0.00 -0.04 1.46 1.32 1ds5B1 LYS 107 HG3 -0.22 -0.08 0.02 -0.04 1.46 1.14 1ds5B1 LYS 107 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 1ds5B1 LYS 107 HD3 -0.05 0.02 0.04 -0.04 1.68 1.64 1ds5B1 LYS 107 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 1ds5B1 LYS 107 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 1ds5B1 THR 108 H -0.10 -0.11 -0.12 -0.55 8.28 7.41 1ds5B1 THR 108 HA 0.02 0.26 0.71 -0.75 4.39 4.62 1ds5B1 THR 108 HB 0.01 -0.15 -0.05 -0.04 4.32 4.10 1ds5B1 THR 108 HG23 0.05 0.03 -0.27 -0.04 1.22 0.99 1ds5B1 PRO 109 HA 0.36 0.31 0.52 -0.51 4.44 5.13 1ds5B1 PRO 109 HB2 0.29 -0.00 -0.06 -0.04 2.28 2.47 1ds5B1 PRO 109 HB3 0.63 -0.05 0.03 -0.04 2.02 2.60 1ds5B1 PRO 109 HG2 0.14 0.07 0.08 -0.04 2.03 2.28 1ds5B1 PRO 109 HG3 0.18 0.02 0.03 -0.04 2.03 2.23 1ds5B1 PRO 109 HD2 0.08 0.21 0.13 -0.04 3.68 4.06 1ds5B1 PRO 109 HD3 0.08 0.11 0.06 -0.04 3.65 3.85 1ds5B1 SER 110 H 0.21 0.42 0.43 -0.55 8.46 8.98 1ds5B1 SER 110 HA 0.10 0.08 1.10 -0.75 4.49 5.01 1ds5B1 SER 110 HB2 0.08 0.00 0.08 -0.04 3.95 4.07 1ds5B1 SER 110 HB3 0.05 -0.03 -0.06 -0.04 3.93 3.84 1ds5B1 LEU 111 H 0.06 0.73 0.42 -0.55 8.37 9.04 1ds5B1 LEU 111 HA -0.19 0.16 1.09 -0.75 4.35 4.65 1ds5B1 LEU 111 HB2 0.05 -0.06 0.15 -0.04 1.64 1.74 1ds5B1 LEU 111 HB3 -0.56 0.01 0.03 -0.04 1.64 1.08 1ds5B1 LEU 111 HG 0.05 -0.03 -0.20 -0.04 1.64 1.41 1ds5B1 LEU 111 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.91 1ds5B1 LEU 111 HD23 -0.09 0.08 -0.08 -0.04 0.89 0.75 1ds5B1 ILE 112 H -0.29 0.56 0.25 -0.55 8.25 8.22 1ds5B1 ILE 112 HA -0.13 0.29 1.14 -0.75 4.18 4.72 1ds5B1 ILE 112 HB -0.29 0.01 0.12 -0.04 1.89 1.69 1ds5B1 ILE 112 HG12 -0.54 0.00 -0.18 -0.04 1.49 0.74 1ds5B1 ILE 112 HG13 -0.35 -0.00 -0.16 -0.04 1.21 0.65 1ds5B1 ILE 112 HG23 -0.63 0.01 -0.22 -0.04 0.93 0.04 1ds5B1 ILE 112 HD13 -0.07 -0.01 -0.49 -0.04 0.88 0.26 1ds5B1 PHE 113 H 0.17 0.42 0.19 -0.55 8.34 8.57 1ds5B1 PHE 113 HA -0.00 0.04 0.77 -0.75 4.62 4.68 1ds5B1 PHE 113 HB2 0.04 -0.01 0.02 -0.04 3.15 3.16 1ds5B1 PHE 113 HB3 0.03 -0.01 0.13 -0.04 3.06 3.17 1ds5B1 PHE 113 HD2 0.03 0.07 -0.31 -0.04 7.28 7.03 1ds5B1 PHE 113 HE2 0.05 0.02 -0.12 -0.04 7.38 7.28 1ds5B1 PHE 113 HZ 0.07 -0.03 -0.10 -0.04 7.32 7.22 1ds5B1 GLU 114 H 0.25 0.32 0.27 -0.55 8.60 8.90 1ds5B1 GLU 114 HA 0.12 0.11 0.54 -0.75 4.29 4.31 1ds5B1 GLU 114 HB2 0.09 0.04 0.11 -0.04 2.09 2.29 1ds5B1 GLU 114 HB3 0.10 0.10 0.19 -0.04 1.99 2.34 1ds5B1 GLU 114 HG2 0.11 -0.16 0.00 -0.04 2.34 2.25 1ds5B1 GLU 114 HG3 0.07 0.16 -0.51 -0.04 2.34 2.02 1ds5B1 TYR 115 H 0.22 0.21 0.10 -0.55 8.29 8.27 1ds5B1 TYR 115 HA 0.06 0.08 0.54 -0.75 4.56 4.49 1ds5B1 TYR 115 HB2 0.05 -0.02 -0.46 -0.04 3.06 2.60 1ds5B1 TYR 115 HB3 0.05 0.04 -0.07 -0.04 2.98 2.95 1ds5B1 TYR 115 HD2 0.05 -0.01 -0.29 -0.04 7.15 6.86 1ds5B1 TYR 115 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.68 1ds5B1 VAL 116 H -0.61 0.20 0.03 -0.55 8.24 7.31 1ds5B1 VAL 116 HA -0.14 0.27 0.74 -0.75 4.13 4.25 1ds5B1 VAL 116 HB -0.19 -0.08 -0.18 -0.04 2.12 1.64 1ds5B1 VAL 116 HG13 -0.06 0.08 -0.36 -0.04 0.97 0.58 1ds5B1 VAL 116 HG23 -0.06 0.02 -0.30 -0.04 0.95 0.57 1ds5B1 ASN 117 H -0.06 0.17 0.01 -0.55 8.53 8.10 1ds5B1 ASN 117 HA -0.16 0.17 0.82 -0.75 4.76 4.84 1ds5B1 ASN 117 HB2 0.15 0.02 0.07 -0.04 2.88 3.07 1ds5B1 ASN 117 HB3 0.05 -0.09 0.07 -0.04 2.79 2.78 1ds5B1 ASN 117 HD21 0.09 0.03 -0.02 -0.04 7.03 7.08 1ds5B1 ASN 117 HD22 0.11 -0.01 -0.02 -0.04 7.74 7.78 1ds5B1 ASN 118 H -0.07 0.23 0.12 -0.55 8.53 8.27 1ds5B1 ASN 118 HA -0.02 0.39 0.72 -0.75 4.76 5.10 1ds5B1 ASN 118 HB2 -0.06 -0.17 0.01 -0.04 2.88 2.63 1ds5B1 ASN 118 HB3 -0.10 0.02 -0.26 -0.04 2.79 2.41 1ds5B1 ASN 118 HD21 -0.04 -0.03 -0.21 -0.04 7.03 6.72 1ds5B1 ASN 118 HD22 -0.05 -0.19 0.13 -0.04 7.74 7.59 1ds5B1 THR 119 H -0.02 0.33 0.21 -0.55 8.28 8.25 1ds5B1 THR 119 HA -0.03 0.17 0.87 -0.75 4.39 4.65 1ds5B1 THR 119 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 1ds5B1 THR 119 HG23 -0.04 0.03 -0.17 -0.04 1.22 1.00 1ds5B1 ASP 120 H -0.07 0.17 0.09 -0.55 8.40 8.04 1ds5B1 ASP 120 HA -0.08 0.09 0.35 -0.75 4.63 4.22 1ds5B1 ASP 120 HB2 -0.12 0.12 0.13 -0.04 2.71 2.80 1ds5B1 ASP 120 HB3 -0.19 -0.05 0.08 -0.04 2.70 2.50 1ds5B1 PHE 121 H 0.08 0.17 0.17 -0.55 8.34 8.21 1ds5B1 PHE 121 HA -0.79 0.10 0.44 -0.75 4.62 3.62 1ds5B1 PHE 121 HB2 -2.43 0.05 0.02 -0.04 3.15 0.75 1ds5B1 PHE 121 HB3 -1.22 0.09 0.13 -0.04 3.06 2.02 1ds5B1 PHE 121 HD2 -0.38 0.06 -0.05 -0.04 7.28 6.87 1ds5B1 PHE 121 HE2 -0.74 0.04 -0.02 -0.04 7.38 6.62 1ds5B1 PHE 121 HZ -0.42 0.05 -0.02 -0.04 7.32 6.88 1ds5B1 LYS 122 H -1.44 0.05 -0.20 -0.55 8.42 6.28 1ds5B1 LYS 122 HA -0.38 0.11 0.23 -0.75 4.32 3.53 1ds5B1 LYS 122 HB2 -0.53 -0.02 0.00 -0.04 1.87 1.28 1ds5B1 LYS 122 HB3 -0.37 0.09 0.06 -0.04 1.79 1.53 1ds5B1 LYS 122 HG2 -1.71 -0.03 -0.01 -0.04 1.46 -0.32 1ds5B1 LYS 122 HG3 -1.85 -0.08 0.03 -0.04 1.46 -0.48 1ds5B1 LYS 122 HD2 -0.30 0.08 -0.01 -0.04 1.69 1.43 1ds5B1 LYS 122 HD3 -0.31 0.01 -0.03 -0.04 1.68 1.31 1ds5B1 LYS 122 HE2 -0.27 -0.04 -0.02 -0.04 2.99 2.62 1ds5B1 LYS 122 HE3 -0.37 -0.02 -0.01 -0.04 2.99 2.55 1ds5B1 VAL 123 H -0.25 0.26 -0.52 -0.55 8.24 7.18 1ds5B1 VAL 123 HA -0.09 0.23 0.98 -0.75 4.13 4.49 1ds5B1 VAL 123 HB -0.10 -0.04 0.03 -0.04 2.12 1.98 1ds5B1 VAL 123 HG13 -0.04 0.00 0.00 -0.04 0.97 0.90 1ds5B1 VAL 123 HG23 -0.12 -0.02 -0.15 -0.04 0.95 0.62 1ds5B1 LEU 124 H -0.14 0.41 0.00 -0.55 8.37 8.10 1ds5B1 LEU 124 HA -0.01 0.05 0.42 -0.75 4.35 4.06 1ds5B1 LEU 124 HB2 -0.03 -0.09 -0.06 -0.04 1.64 1.41 1ds5B1 LEU 124 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.55 1ds5B1 LEU 124 HG 0.03 0.06 -0.50 -0.04 1.64 1.20 1ds5B1 LEU 124 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1ds5B1 LEU 124 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1ds5B1 TYR 125 H 0.06 0.30 0.13 -0.55 8.29 8.22 1ds5B1 TYR 125 HA -0.02 -0.05 0.25 -0.75 4.56 3.99 1ds5B1 TYR 125 HB2 0.06 0.10 0.01 -0.04 3.06 3.19 1ds5B1 TYR 125 HB3 0.02 0.04 -0.09 -0.04 2.98 2.91 1ds5B1 TYR 125 HD2 0.03 -0.00 -0.05 -0.04 7.15 7.09 1ds5B1 TYR 125 HE2 -0.14 -0.00 -0.01 -0.04 6.85 6.65 1ds5B1 PRO 126 HA 0.07 0.07 0.38 -0.51 4.44 4.45 1ds5B1 PRO 126 HB2 0.03 -0.00 0.06 -0.04 2.28 2.33 1ds5B1 PRO 126 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1ds5B1 PRO 126 HG2 0.00 0.11 0.03 -0.04 2.03 2.14 1ds5B1 PRO 126 HG3 0.05 -0.02 0.04 -0.04 2.03 2.06 1ds5B1 PRO 126 HD2 0.03 0.19 -0.67 -0.04 3.68 3.19 1ds5B1 PRO 126 HD3 0.08 0.06 -0.12 -0.04 3.65 3.63 1ds5B1 THR 127 H 0.04 0.15 -0.27 -0.55 8.28 7.65 1ds5B1 THR 127 HA 0.04 -0.09 0.29 -0.75 4.39 3.88 1ds5B1 THR 127 HB 0.00 0.46 0.17 -0.04 4.32 4.91 1ds5B1 THR 127 HG23 0.05 -0.07 -0.04 -0.04 1.22 1.12 1ds5B1 LEU 128 H 0.05 0.89 -0.43 -0.55 8.37 8.34 1ds5B1 LEU 128 HA 0.05 -0.03 0.48 -0.75 4.35 4.10 1ds5B1 LEU 128 HB2 0.02 0.03 -0.02 -0.04 1.64 1.64 1ds5B1 LEU 128 HB3 0.07 -0.23 0.05 -0.04 1.64 1.49 1ds5B1 LEU 128 HG 0.06 0.32 0.04 -0.04 1.64 2.01 1ds5B1 LEU 128 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.71 1ds5B1 LEU 128 HD23 -0.10 -0.05 -0.17 -0.04 0.89 0.53 1ds5B1 THR 129 H 0.09 -0.02 0.22 -0.55 8.28 8.03 1ds5B1 THR 129 HA 0.13 0.32 0.84 -0.75 4.39 4.93 1ds5B1 THR 129 HB 0.09 0.06 0.13 -0.04 4.32 4.56 1ds5B1 THR 129 HG23 0.09 0.05 0.08 -0.04 1.22 1.41 1ds5B1 ASP 130 H 0.11 0.27 0.14 -0.55 8.40 8.38 1ds5B1 ASP 130 HA -0.01 0.10 0.34 -0.75 4.63 4.30 1ds5B1 ASP 130 HB2 0.04 0.31 0.25 -0.04 2.71 3.26 1ds5B1 ASP 130 HB3 0.05 -0.13 0.20 -0.04 2.70 2.78 1ds5B1 TYR 131 H 0.11 0.05 -0.29 -0.55 8.29 7.61 1ds5B1 TYR 131 HA -0.12 0.05 0.35 -0.75 4.56 4.08 1ds5B1 TYR 131 HB2 -0.07 0.02 0.08 -0.04 3.06 3.06 1ds5B1 TYR 131 HB3 -0.05 -0.04 0.06 -0.04 2.98 2.90 1ds5B1 TYR 131 HD2 -0.12 0.00 -0.06 -0.04 7.15 6.92 1ds5B1 TYR 131 HE2 -0.20 -0.01 -0.09 -0.04 6.85 6.51 1ds5B1 ASP 132 H 0.11 0.01 -0.04 -0.55 8.40 7.93 1ds5B1 ASP 132 HA -0.04 0.02 0.36 -0.75 4.63 4.22 1ds5B1 ASP 132 HB2 0.09 -0.09 0.26 -0.04 2.71 2.93 1ds5B1 ASP 132 HB3 0.15 0.05 0.02 -0.04 2.70 2.88 1ds5B1 ILE 133 H 0.01 0.49 -0.35 -0.55 8.25 7.85 1ds5B1 ILE 133 HA 0.07 -0.05 0.24 -0.75 4.18 3.69 1ds5B1 ILE 133 HB 0.05 0.15 0.10 -0.04 1.89 2.15 1ds5B1 ILE 133 HG12 -0.02 -0.10 -0.11 -0.04 1.49 1.22 1ds5B1 ILE 133 HG13 -0.01 0.08 -0.27 -0.04 1.21 0.96 1ds5B1 ILE 133 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 1ds5B1 ILE 133 HD13 -0.13 0.02 -0.17 -0.04 0.88 0.56 1ds5B1 ARG 134 H -0.12 0.61 0.10 -0.55 8.46 8.49 1ds5B1 ARG 134 HA -0.02 -0.07 0.29 -0.75 4.34 3.79 1ds5B1 ARG 134 HB2 -0.55 0.05 0.18 -0.04 1.90 1.54 1ds5B1 ARG 134 HB3 -0.72 -0.07 0.02 -0.04 1.80 1.00 1ds5B1 ARG 134 HG2 -1.84 -0.09 0.06 -0.04 1.67 -0.24 1ds5B1 ARG 134 HG3 -0.37 0.46 0.18 -0.04 1.67 1.90 1ds5B1 ARG 134 HD2 -0.30 -0.09 -0.02 -0.04 3.22 2.76 1ds5B1 ARG 134 HD3 -0.64 0.06 0.05 -0.04 3.22 2.65 1ds5B1 TYR 135 H -0.30 0.77 -0.28 -0.55 8.29 7.92 1ds5B1 TYR 135 HA -0.16 -0.05 0.37 -0.75 4.56 3.96 1ds5B1 TYR 135 HB2 -0.65 -0.07 0.04 -0.04 3.06 2.34 1ds5B1 TYR 135 HB3 -0.50 0.23 0.20 -0.04 2.98 2.87 1ds5B1 TYR 135 HD2 -0.52 -0.03 -0.01 -0.04 7.15 6.55 1ds5B1 TYR 135 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 1ds5B1 TYR 136 H -0.20 0.66 0.15 -0.55 8.29 8.35 1ds5B1 TYR 136 HA -0.35 -0.01 0.30 -0.75 4.56 3.75 1ds5B1 TYR 136 HB2 -0.06 0.09 0.07 -0.04 3.06 3.12 1ds5B1 TYR 136 HB3 -0.08 -0.07 -0.05 -0.04 2.98 2.74 1ds5B1 TYR 136 HD2 -0.08 -0.02 -0.13 -0.04 7.15 6.89 1ds5B1 TYR 136 HE2 0.17 -0.00 -0.21 -0.04 6.85 6.77 1ds5B1 ILE 137 H 0.11 0.69 -0.32 -0.55 8.25 8.18 1ds5B1 ILE 137 HA 0.00 0.01 0.56 -0.75 4.18 3.99 1ds5B1 ILE 137 HB 0.32 0.13 -0.02 -0.04 1.89 2.28 1ds5B1 ILE 137 HG12 0.15 0.19 -0.08 -0.04 1.49 1.72 1ds5B1 ILE 137 HG13 0.23 -0.03 -0.10 -0.04 1.21 1.26 1ds5B1 ILE 137 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1ds5B1 ILE 137 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 1ds5B1 TYR 138 H 0.17 0.65 0.03 -0.55 8.29 8.59 1ds5B1 TYR 138 HA -0.78 -0.01 0.47 -0.75 4.56 3.48 1ds5B1 TYR 138 HB2 0.05 0.02 0.14 -0.04 3.06 3.24 1ds5B1 TYR 138 HB3 -0.14 0.16 0.17 -0.04 2.98 3.13 1ds5B1 TYR 138 HD2 -0.53 -0.00 -0.09 -0.04 7.15 6.48 1ds5B1 TYR 138 HE2 -0.09 0.12 -0.01 -0.04 6.85 6.83 1ds5B1 GLU 139 H -0.19 0.62 -0.20 -0.55 8.60 8.28 1ds5B1 GLU 139 HA -0.18 0.03 0.40 -0.75 4.29 3.79 1ds5B1 GLU 139 HB2 -0.19 0.04 0.12 -0.04 2.09 2.02 1ds5B1 GLU 139 HB3 -0.11 -0.04 -0.05 -0.04 1.99 1.75 1ds5B1 GLU 139 HG2 -0.76 0.07 -0.10 -0.04 2.34 1.51 1ds5B1 GLU 139 HG3 -0.68 0.03 -0.08 -0.04 2.34 1.57 1ds5B1 LEU 140 H -0.10 0.78 -0.02 -0.55 8.37 8.48 1ds5B1 LEU 140 HA -0.08 0.00 0.27 -0.75 4.35 3.78 1ds5B1 LEU 140 HB2 -0.06 0.08 0.11 -0.04 1.64 1.72 1ds5B1 LEU 140 HB3 -0.08 0.07 0.14 -0.04 1.64 1.73 1ds5B1 LEU 140 HG -0.10 -0.03 -0.17 -0.04 1.64 1.30 1ds5B1 LEU 140 HD13 -0.12 -0.02 0.02 -0.04 0.93 0.77 1ds5B1 LEU 140 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1ds5B1 LEU 141 H -0.25 0.43 -0.79 -0.55 8.37 7.21 1ds5B1 LEU 141 HA -0.15 -0.09 0.39 -0.75 4.35 3.74 1ds5B1 LEU 141 HB2 -0.48 0.24 0.20 -0.04 1.64 1.56 1ds5B1 LEU 141 HB3 -0.47 -0.01 -0.09 -0.04 1.64 1.04 1ds5B1 LEU 141 HG -0.14 -0.15 -0.01 -0.04 1.64 1.30 1ds5B1 LEU 141 HD13 -0.14 -0.02 -0.14 -0.04 0.93 0.59 1ds5B1 LEU 141 HD23 -0.41 -0.02 -0.21 -0.04 0.89 0.20 1ds5B1 LYS 142 H -0.30 0.54 -0.11 -0.55 8.42 7.99 1ds5B1 LYS 142 HA -0.17 -0.05 0.31 -0.75 4.32 3.66 1ds5B1 LYS 142 HB2 -0.15 0.18 0.07 -0.04 1.87 1.93 1ds5B1 LYS 142 HB3 -0.11 -0.05 -0.05 -0.04 1.79 1.54 1ds5B1 LYS 142 HG2 -0.18 -0.05 0.03 -0.04 1.46 1.21 1ds5B1 LYS 142 HG3 -0.48 0.08 0.07 -0.04 1.46 1.09 1ds5B1 LYS 142 HD2 -0.12 0.01 -0.07 -0.04 1.69 1.46 1ds5B1 LYS 142 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.54 1ds5B1 LYS 142 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1ds5B1 LYS 142 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ds5B1 ALA 143 H -0.09 0.33 -0.46 -0.55 8.40 7.64 1ds5B1 ALA 143 HA 0.06 0.31 0.43 -0.75 4.34 4.39 1ds5B1 ALA 143 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1ds5B1 LEU 144 H -0.09 0.46 -0.02 -0.55 8.37 8.18 1ds5B1 LEU 144 HA -0.22 -0.03 0.22 -0.75 4.35 3.57 1ds5B1 LEU 144 HB2 -0.12 0.09 0.11 -0.04 1.64 1.68 1ds5B1 LEU 144 HB3 -0.33 -0.12 -0.00 -0.04 1.64 1.14 1ds5B1 LEU 144 HG -0.13 0.22 0.07 -0.04 1.64 1.77 1ds5B1 LEU 144 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1ds5B1 LEU 144 HD23 -0.18 -0.04 -0.02 -0.04 0.89 0.61 1ds5B1 ASP 145 H -0.09 0.79 -0.19 -0.55 8.40 8.37 1ds5B1 ASP 145 HA 0.05 -0.14 0.34 -0.75 4.63 4.13 1ds5B1 ASP 145 HB2 0.01 -0.16 -0.01 -0.04 2.71 2.51 1ds5B1 ASP 145 HB3 -0.02 0.16 0.02 -0.04 2.70 2.83 1ds5B1 TYR 146 H 0.06 0.57 -0.22 -0.55 8.29 8.15 1ds5B1 TYR 146 HA -0.09 -0.02 0.44 -0.75 4.56 4.14 1ds5B1 TYR 146 HB2 -0.06 0.02 0.23 -0.04 3.06 3.20 1ds5B1 TYR 146 HB3 -0.07 0.16 0.34 -0.04 2.98 3.37 1ds5B1 TYR 146 HD2 -0.07 -0.04 0.05 -0.04 7.15 7.05 1ds5B1 TYR 146 HE2 -0.08 0.01 0.05 -0.04 6.85 6.79 1ds5B1 CYS 147 H -0.02 0.48 0.04 -0.55 8.50 8.45 1ds5B1 CYS 147 HA -0.54 0.04 0.16 -0.75 4.58 3.48 1ds5B1 CYS 147 HB2 -0.06 -0.02 -0.00 -0.04 2.97 2.85 1ds5B1 CYS 147 HB3 0.09 0.10 0.05 -0.04 2.97 3.17 1ds5B1 HIS 148 H -0.27 0.55 -0.37 -0.55 8.41 7.77 1ds5B1 HIS 148 HA -0.17 0.38 0.60 -0.75 4.63 4.69 1ds5B1 HIS 148 HB2 -0.28 0.11 0.23 -0.04 3.26 3.28 1ds5B1 HIS 148 HB3 -0.83 -0.14 0.04 -0.04 3.20 2.23 1ds5B1 HIS 148 HD2 0.02 -0.17 -0.08 -0.04 6.97 6.70 1ds5B1 HIS 148 HE1 0.17 -0.21 0.15 -0.04 7.75 7.82 1ds5B1 SER 149 H -0.55 0.75 0.15 -0.55 8.46 8.26 1ds5B1 SER 149 HA -2.34 -0.16 0.44 -0.75 4.49 1.67 1ds5B1 SER 149 HB2 -0.43 -0.16 0.19 -0.04 3.95 3.51 1ds5B1 SER 149 HB3 -0.51 0.15 0.32 -0.04 3.93 3.85 1ds5B1 GLN 150 H -0.36 0.28 -0.96 -0.55 8.47 6.88 1ds5B1 GLN 150 HA -0.10 0.15 0.84 -0.75 4.36 4.50 1ds5B1 GLN 150 HB2 -0.27 0.04 0.02 -0.04 2.15 1.90 1ds5B1 GLN 150 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1ds5B1 GLN 150 HG2 -0.65 -0.00 -0.30 -0.04 2.40 1.40 1ds5B1 GLN 150 HG3 -0.91 0.02 -0.12 -0.04 2.39 1.34 1ds5B1 GLN 150 HE21 0.03 -0.06 0.02 -0.04 6.97 6.92 1ds5B1 GLN 150 HE22 0.07 0.14 0.02 -0.04 7.69 7.88 1ds5B1 GLY 151 H -0.05 0.61 -0.17 -0.55 8.43 8.27 1ds5B1 GLY 151 HA2 0.38 -0.04 0.36 -0.51 4.01 4.20 1ds5B1 GLY 151 HA3 0.35 0.09 0.38 -0.51 4.01 4.32 1ds5B1 ILE 152 H 0.17 0.43 -0.12 -0.55 8.25 8.18 1ds5B1 ILE 152 HA 0.17 0.20 1.13 -0.75 4.18 4.92 1ds5B1 ILE 152 HB 0.05 0.09 -0.07 -0.04 1.89 1.91 1ds5B1 ILE 152 HG12 -0.49 -0.05 -0.26 -0.04 1.49 0.66 1ds5B1 ILE 152 HG13 0.11 0.18 -0.35 -0.04 1.21 1.11 1ds5B1 ILE 152 HG23 0.09 -0.04 -0.28 -0.04 0.93 0.67 1ds5B1 ILE 152 HD13 -0.30 -0.01 -0.09 -0.04 0.88 0.45 1ds5B1 MET 153 H 0.12 0.79 0.32 -0.55 8.47 9.15 1ds5B1 MET 153 HA 0.40 0.05 0.74 -0.75 4.52 4.95 1ds5B1 MET 153 HB2 0.02 0.09 0.14 -0.04 2.15 2.36 1ds5B1 MET 153 HB3 0.06 -0.16 -0.05 -0.04 2.03 1.84 1ds5B1 MET 153 HG2 -0.13 -0.09 -0.21 -0.04 2.63 2.17 1ds5B1 MET 153 HG3 -0.01 0.17 -0.18 -0.04 2.56 2.49 1ds5B1 MET 153 HE3 -0.24 0.04 -0.18 -0.04 2.10 1.67 1ds5B1 HIS 154 H 0.26 0.16 0.10 -0.55 8.41 8.39 1ds5B1 HIS 154 HA -0.08 0.16 0.42 -0.75 4.63 4.37 1ds5B1 HIS 154 HB2 -0.37 0.09 -0.01 -0.04 3.26 2.93 1ds5B1 HIS 154 HB3 -0.20 -0.07 0.02 -0.04 3.20 2.90 1ds5B1 HIS 154 HD2 -3.18 0.01 -0.14 -0.04 6.97 3.62 1ds5B1 HIS 154 HE1 -0.38 0.52 -0.15 -0.04 7.75 7.71 1ds5B1 ARG 155 H 0.06 -0.02 -0.45 -0.55 8.46 7.50 1ds5B1 ARG 155 HA -0.01 -0.07 0.17 -0.75 4.34 3.68 1ds5B1 ARG 155 HB2 -0.06 0.30 -0.38 -0.04 1.90 1.72 1ds5B1 ARG 155 HB3 -0.05 -0.08 0.12 -0.04 1.80 1.75 1ds5B1 ARG 155 HG2 -0.02 -0.12 -0.07 -0.04 1.67 1.42 1ds5B1 ARG 155 HG3 0.00 0.09 -0.24 -0.04 1.67 1.48 1ds5B1 ARG 155 HD2 0.17 -0.04 -0.05 -0.04 3.22 3.26 1ds5B1 ARG 155 HD3 0.12 -0.01 -0.09 -0.04 3.22 3.20 1ds5B1 ASP 156 H 0.35 0.10 -0.48 -0.55 8.40 7.82 1ds5B1 ASP 156 HA -0.03 -0.06 0.29 -0.75 4.63 4.07 1ds5B1 ASP 156 HB2 -0.08 0.10 0.21 -0.04 2.71 2.90 1ds5B1 ASP 156 HB3 -0.17 0.06 -0.00 -0.04 2.70 2.54 1ds5B1 VAL 157 H -0.05 0.12 0.04 -0.55 8.24 7.81 1ds5B1 VAL 157 HA -0.33 0.14 0.53 -0.75 4.13 3.72 1ds5B1 VAL 157 HB -0.06 -0.01 0.12 -0.04 2.12 2.12 1ds5B1 VAL 157 HG13 -0.14 0.02 -0.26 -0.04 0.97 0.54 1ds5B1 VAL 157 HG23 -0.31 -0.01 -0.03 -0.04 0.95 0.56 1ds5B1 LYS 158 H -0.28 0.33 0.07 -0.55 8.42 7.98 1ds5B1 LYS 158 HA -0.75 0.12 0.31 -0.75 4.32 3.25 1ds5B1 LYS 158 HB2 -0.73 -0.09 -0.07 -0.04 1.87 0.94 1ds5B1 LYS 158 HB3 -2.87 0.08 0.14 -0.04 1.79 -0.90 1ds5B1 LYS 158 HG2 -0.51 0.14 -0.70 -0.04 1.46 0.35 1ds5B1 LYS 158 HG3 -0.36 -0.00 -0.56 -0.04 1.46 0.49 1ds5B1 LYS 158 HD2 -0.45 -0.05 -0.14 -0.04 1.69 1.00 1ds5B1 LYS 158 HD3 -0.32 -0.04 -0.16 -0.04 1.68 1.12 1ds5B1 LYS 158 HE2 -0.19 0.11 -0.21 -0.04 2.99 2.66 1ds5B1 LYS 158 HE3 -0.23 -0.05 -0.16 -0.04 2.99 2.52 1ds5B1 PRO 159 HA -0.15 0.11 0.43 -0.51 4.44 4.32 1ds5B1 PRO 159 HB2 -1.83 -0.08 0.10 -0.04 2.28 0.42 1ds5B1 PRO 159 HB3 -1.26 0.03 0.08 -0.04 2.02 0.83 1ds5B1 PRO 159 HG2 -0.52 0.07 0.05 -0.04 2.03 1.59 1ds5B1 PRO 159 HG3 -0.02 0.12 0.09 -0.04 2.03 2.17 1ds5B1 PRO 159 HD2 -0.06 0.10 0.11 -0.04 3.68 3.79 1ds5B1 PRO 159 HD3 0.15 0.16 0.16 -0.04 3.65 4.08 1ds5B1 HIS 160 H 0.04 0.08 -0.20 -0.55 8.41 7.78 1ds5B1 HIS 160 HA 0.02 0.01 0.33 -0.75 4.63 4.24 1ds5B1 HIS 160 HB2 -0.04 0.05 -0.11 -0.04 3.26 3.12 1ds5B1 HIS 160 HB3 0.07 -0.00 0.09 -0.04 3.20 3.31 1ds5B1 HIS 160 HD2 0.18 0.02 -0.00 -0.04 6.97 7.13 1ds5B1 HIS 160 HE1 0.25 0.03 -0.04 -0.04 7.75 7.94 1ds5B1 ASN 161 H -0.08 0.64 -0.28 -0.55 8.53 8.26 1ds5B1 ASN 161 HA -0.06 0.15 0.96 -0.75 4.76 5.05 1ds5B1 ASN 161 HB2 -0.15 -0.03 0.14 -0.04 2.88 2.80 1ds5B1 ASN 161 HB3 -0.11 0.10 0.15 -0.04 2.79 2.89 1ds5B1 ASN 161 HD21 -0.09 -0.07 -0.11 -0.04 7.03 6.72 1ds5B1 ASN 161 HD22 -0.08 -0.01 -0.11 -0.04 7.74 7.50 1ds5B1 VAL 162 H -0.08 0.85 0.00 -0.55 8.24 8.46 1ds5B1 VAL 162 HA -0.07 0.22 1.07 -0.75 4.13 4.60 1ds5B1 VAL 162 HB -0.10 -0.01 0.04 -0.04 2.12 2.01 1ds5B1 VAL 162 HG13 -0.11 0.02 -0.08 -0.04 0.97 0.76 1ds5B1 VAL 162 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.72 1ds5B1 MET 163 H -0.05 0.44 0.14 -0.55 8.47 8.45 1ds5B1 MET 163 HA -0.06 0.05 0.55 -0.75 4.52 4.31 1ds5B1 MET 163 HB2 -0.05 0.00 0.01 -0.04 2.15 2.07 1ds5B1 MET 163 HB3 -0.08 -0.00 -0.22 -0.04 2.03 1.69 1ds5B1 MET 163 HG2 -0.08 -0.00 -0.15 -0.04 2.63 2.35 1ds5B1 MET 163 HG3 -0.11 -0.01 -0.15 -0.04 2.56 2.26 1ds5B1 MET 163 HE3 -0.06 -0.01 -0.13 -0.04 2.10 1.85 1ds5B1 ILE 164 H -0.06 0.14 0.15 -0.55 8.25 7.94 1ds5B1 ILE 164 HA -0.08 0.39 0.99 -0.75 4.18 4.72 1ds5B1 ILE 164 HB -0.13 -0.06 0.08 -0.04 1.89 1.73 1ds5B1 ILE 164 HG12 -0.26 0.12 -0.24 -0.04 1.49 1.07 1ds5B1 ILE 164 HG13 -0.11 0.02 -0.57 -0.04 1.21 0.51 1ds5B1 ILE 164 HG23 -0.53 -0.01 -0.24 -0.04 0.93 0.11 1ds5B1 ILE 164 HD13 -0.48 -0.01 -0.12 -0.04 0.88 0.23 1ds5B1 ASP 165 H 0.04 0.71 0.11 -0.55 8.40 8.71 1ds5B1 ASP 165 HA 0.05 0.26 0.82 -0.75 4.63 5.01 1ds5B1 ASP 165 HB2 0.02 0.06 0.10 -0.04 2.71 2.86 1ds5B1 ASP 165 HB3 0.07 -0.09 0.22 -0.04 2.70 2.85 1ds5B1 HIS 166 H 0.18 0.30 -0.15 -0.55 8.41 8.19 1ds5B1 HIS 166 HA 0.23 0.09 0.39 -0.75 4.63 4.58 1ds5B1 HIS 166 HB2 0.08 0.03 0.04 -0.04 3.26 3.37 1ds5B1 HIS 166 HB3 0.09 0.03 -0.02 -0.04 3.20 3.26 1ds5B1 HIS 166 HD2 0.09 0.02 -0.08 -0.04 6.97 6.96 1ds5B1 HIS 166 HE1 0.20 -0.03 0.00 -0.04 7.75 7.88 1ds5B1 GLU 167 H 0.08 0.07 -0.25 -0.55 8.60 7.96 1ds5B1 GLU 167 HA -0.04 0.09 0.34 -0.75 4.29 3.93 1ds5B1 GLU 167 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 1ds5B1 GLU 167 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 1ds5B1 GLU 167 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 1ds5B1 GLU 167 HG3 0.02 0.04 -0.08 -0.04 2.34 2.28 1ds5B1 LEU 168 H 0.06 0.28 -0.55 -0.55 8.37 7.61 1ds5B1 LEU 168 HA 0.03 0.22 0.84 -0.75 4.35 4.69 1ds5B1 LEU 168 HB2 0.07 -0.05 0.03 -0.04 1.64 1.65 1ds5B1 LEU 168 HB3 0.05 0.04 0.13 -0.04 1.64 1.82 1ds5B1 LEU 168 HG 0.05 -0.13 -0.19 -0.04 1.64 1.34 1ds5B1 LEU 168 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1ds5B1 LEU 168 HD23 0.03 0.05 -0.11 -0.04 0.89 0.81 1ds5B1 ARG 169 H 0.08 0.40 -0.13 -0.55 8.46 8.26 1ds5B1 ARG 169 HA 0.47 -0.05 0.27 -0.75 4.34 4.28 1ds5B1 ARG 169 HB2 0.15 0.08 0.11 -0.04 1.90 2.19 1ds5B1 ARG 169 HB3 0.20 -0.06 0.12 -0.04 1.80 2.02 1ds5B1 ARG 169 HG2 -0.01 -0.01 -0.37 -0.04 1.67 1.24 1ds5B1 ARG 169 HG3 -0.11 0.00 -0.06 -0.04 1.67 1.46 1ds5B1 ARG 169 HD2 -0.06 0.18 0.13 -0.04 3.22 3.43 1ds5B1 ARG 169 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.04 1ds5B1 LYS 170 H 0.18 0.20 -0.37 -0.55 8.42 7.88 1ds5B1 LYS 170 HA 0.15 0.19 0.74 -0.75 4.32 4.65 1ds5B1 LYS 170 HB2 0.08 0.12 -0.00 -0.04 1.87 2.03 1ds5B1 LYS 170 HB3 0.08 -0.14 0.04 -0.04 1.79 1.73 1ds5B1 LYS 170 HG2 0.04 -0.08 -0.52 -0.04 1.46 0.85 1ds5B1 LYS 170 HG3 0.05 0.02 -0.07 -0.04 1.46 1.43 1ds5B1 LYS 170 HD2 0.05 0.04 -0.05 -0.04 1.69 1.68 1ds5B1 LYS 170 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1ds5B1 LYS 170 HE2 0.02 -0.08 -0.17 -0.04 2.99 2.71 1ds5B1 LYS 170 HE3 0.03 0.04 -0.11 -0.04 2.99 2.91 1ds5B1 LEU 171 H 0.06 0.26 0.15 -0.55 8.37 8.29 1ds5B1 LEU 171 HA -0.00 0.29 1.10 -0.75 4.35 4.99 1ds5B1 LEU 171 HB2 0.06 -0.04 -0.39 -0.04 1.64 1.24 1ds5B1 LEU 171 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.53 1ds5B1 LEU 171 HG -0.07 0.11 -0.10 -0.04 1.64 1.53 1ds5B1 LEU 171 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 1ds5B1 LEU 171 HD23 -0.04 -0.02 -0.39 -0.04 0.89 0.40 1ds5B1 ARG 172 H -0.02 0.62 0.25 -0.55 8.46 8.76 1ds5B1 ARG 172 HA 0.03 0.33 0.86 -0.75 4.34 4.80 1ds5B1 ARG 172 HB2 -0.01 -0.12 -0.08 -0.04 1.90 1.65 1ds5B1 ARG 172 HB3 0.03 0.03 -0.22 -0.04 1.80 1.60 1ds5B1 ARG 172 HG2 0.01 -0.07 -0.66 -0.04 1.67 0.91 1ds5B1 ARG 172 HG3 0.01 -0.04 -0.27 -0.04 1.67 1.32 1ds5B1 ARG 172 HD2 0.04 -0.07 -0.40 -0.04 3.22 2.75 1ds5B1 ARG 172 HD3 0.03 0.09 -0.38 -0.04 3.22 2.92 1ds5B1 LEU 173 H 0.12 0.59 0.30 -0.55 8.37 8.83 1ds5B1 LEU 173 HA -0.06 0.09 0.77 -0.75 4.35 4.40 1ds5B1 LEU 173 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1ds5B1 LEU 173 HB3 0.32 0.05 0.21 -0.04 1.64 2.18 1ds5B1 LEU 173 HG -0.27 0.05 -0.15 -0.04 1.64 1.23 1ds5B1 LEU 173 HD13 -0.45 0.00 0.03 -0.04 0.93 0.47 1ds5B1 LEU 173 HD23 -0.26 -0.02 -0.08 -0.04 0.89 0.49 1ds5B1 ILE 174 H -0.08 0.67 0.32 -0.55 8.25 8.61 1ds5B1 ILE 174 HA 0.26 0.11 0.78 -0.75 4.18 4.58 1ds5B1 ILE 174 HB -0.17 -0.13 0.07 -0.04 1.89 1.61 1ds5B1 ILE 174 HG12 -0.08 0.53 0.07 -0.04 1.49 1.96 1ds5B1 ILE 174 HG13 -0.11 -0.04 -0.33 -0.04 1.21 0.70 1ds5B1 ILE 174 HG23 -0.05 0.03 -0.35 -0.04 0.93 0.52 1ds5B1 ILE 174 HD13 -0.09 -0.00 -0.10 -0.04 0.88 0.65 1ds5B1 ASP 175 H -0.11 0.08 0.08 -0.55 8.40 7.91 1ds5B1 ASP 175 HA -0.05 -0.04 0.35 -0.75 4.63 4.14 1ds5B1 ASP 175 HB2 -0.09 -0.02 0.01 -0.04 2.71 2.57 1ds5B1 ASP 175 HB3 -0.16 0.22 0.10 -0.04 2.70 2.83 1ds5B1 TRP 176 H 0.29 0.14 -0.02 -0.55 7.97 7.84 1ds5B1 TRP 176 HA -0.34 0.20 0.53 -0.75 4.62 4.25 1ds5B1 TRP 176 HB2 -0.05 -0.00 0.00 -0.04 3.23 3.14 1ds5B1 TRP 176 HB3 -0.14 0.08 0.08 -0.04 3.23 3.21 1ds5B1 TRP 176 HD1 -0.04 -0.15 -0.14 -0.04 7.22 6.84 1ds5B1 TRP 176 HE1 0.01 0.17 -0.18 -0.04 10.20 10.17 1ds5B1 TRP 176 HE3 -0.09 -0.01 -0.12 -0.04 7.59 7.32 1ds5B1 TRP 176 HZ2 0.05 0.02 -0.09 -0.04 7.44 7.39 1ds5B1 TRP 176 HZ3 0.03 -0.02 -0.22 -0.04 7.13 6.88 1ds5B1 TRP 176 HH2 0.02 0.01 -0.14 -0.04 7.19 7.04 1ds5B1 GLY 177 H -0.05 -0.09 -1.02 -0.55 8.43 6.72 1ds5B1 GLY 177 HA2 -0.02 0.09 0.31 -0.51 4.01 3.89 1ds5B1 GLY 177 HA3 -0.01 -0.04 0.19 -0.51 4.01 3.64 1ds5B1 LEU 178 H -0.24 0.05 -0.46 -0.55 8.37 7.18 1ds5B1 LEU 178 HA -0.08 0.22 0.95 -0.75 4.35 4.68 1ds5B1 LEU 178 HB2 -0.19 0.02 -0.08 -0.04 1.64 1.35 1ds5B1 LEU 178 HB3 -0.10 0.00 -0.06 -0.04 1.64 1.45 1ds5B1 LEU 178 HG -0.03 -0.11 -0.26 -0.04 1.64 1.20 1ds5B1 LEU 178 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.84 1ds5B1 LEU 178 HD23 -0.01 0.06 0.05 -0.04 0.89 0.96 1ds5B1 ALA 179 H -0.24 -0.18 -0.17 -0.55 8.40 7.26 1ds5B1 ALA 179 HA -0.08 0.12 0.35 -0.75 4.34 3.97 1ds5B1 ALA 179 HB3 0.11 -0.01 0.02 -0.04 1.41 1.50 1ds5B1 GLU 180 H -0.02 0.46 0.35 -0.55 8.60 8.84 1ds5B1 GLU 180 HA -0.12 0.08 0.60 -0.75 4.29 4.10 1ds5B1 GLU 180 HB2 0.02 0.14 -0.12 -0.04 2.09 2.09 1ds5B1 GLU 180 HB3 -0.03 -0.08 -0.03 -0.04 1.99 1.80 1ds5B1 GLU 180 HG2 0.19 -0.08 -0.02 -0.04 2.34 2.39 1ds5B1 GLU 180 HG3 0.13 0.27 -0.19 -0.04 2.34 2.51 1ds5B1 PHE 181 H 0.22 0.11 0.15 -0.55 8.34 8.27 1ds5B1 PHE 181 HA 0.10 0.17 0.56 -0.75 4.62 4.70 1ds5B1 PHE 181 HB2 0.30 -0.09 0.13 -0.04 3.15 3.45 1ds5B1 PHE 181 HB3 -0.10 0.09 -0.06 -0.04 3.06 2.95 1ds5B1 PHE 181 HD2 0.35 0.01 0.04 -0.04 7.28 7.64 1ds5B1 PHE 181 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 1ds5B1 PHE 181 HZ -0.18 0.04 -0.03 -0.04 7.32 7.11 1ds5B1 TYR 182 H 0.22 1.27 0.47 -0.55 8.29 9.69 1ds5B1 TYR 182 HA -0.01 0.08 0.81 -0.75 4.56 4.68 1ds5B1 TYR 182 HB2 -0.43 -0.10 -0.05 -0.04 3.06 2.44 1ds5B1 TYR 182 HB3 -0.06 0.09 0.09 -0.04 2.98 3.06 1ds5B1 TYR 182 HD2 -0.10 0.07 -0.03 -0.04 7.15 7.05 1ds5B1 TYR 182 HE2 0.02 0.13 0.04 -0.04 6.85 7.00 1ds5B1 HIS 183 H -0.47 0.23 0.16 -0.55 8.41 7.78 1ds5B1 HIS 183 HA -0.36 0.19 0.78 -0.75 4.63 4.49 1ds5B1 HIS 183 HB2 -0.32 -0.06 0.07 -0.04 3.26 2.92 1ds5B1 HIS 183 HB3 -0.34 0.05 0.02 -0.04 3.20 2.90 1ds5B1 HIS 183 HD2 -0.03 0.02 -0.14 -0.04 6.97 6.78 1ds5B1 HIS 183 HE1 -1.68 0.02 -0.10 -0.04 7.75 5.95 1ds5B1 PRO 184 HA 0.05 -0.10 0.48 -0.51 4.44 4.36 1ds5B1 PRO 184 HB2 0.02 0.06 0.06 -0.04 2.28 2.37 1ds5B1 PRO 184 HB3 0.14 -0.05 0.16 -0.04 2.02 2.23 1ds5B1 PRO 184 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 1ds5B1 PRO 184 HG3 0.18 0.31 0.21 -0.04 2.03 2.69 1ds5B1 PRO 184 HD2 -0.08 0.10 0.14 -0.04 3.68 3.81 1ds5B1 PRO 184 HD3 -0.08 0.16 0.30 -0.04 3.65 3.99 1ds5B1 GLY 185 H 0.09 0.06 0.27 -0.55 8.43 8.30 1ds5B1 GLY 185 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 1ds5B1 GLY 185 HA3 -0.03 0.03 0.43 -0.51 4.01 3.93 1ds5B1 LYS 186 H -0.19 0.46 -0.35 -0.55 8.42 7.79 1ds5B1 LYS 186 HA -0.26 0.03 0.45 -0.75 4.32 3.78 1ds5B1 LYS 186 HB2 -0.31 0.03 0.04 -0.04 1.87 1.59 1ds5B1 LYS 186 HB3 -0.71 -0.04 0.08 -0.04 1.79 1.08 1ds5B1 LYS 186 HG2 -0.91 0.05 -0.25 -0.04 1.46 0.31 1ds5B1 LYS 186 HG3 -0.39 -0.03 0.01 -0.04 1.46 1.02 1ds5B1 LYS 186 HD2 -0.19 -0.01 -0.02 -0.04 1.69 1.44 1ds5B1 LYS 186 HD3 -0.57 0.01 -0.03 -0.04 1.68 1.05 1ds5B1 LYS 186 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ds5B1 LYS 186 HE3 -0.25 0.04 -0.03 -0.04 2.99 2.70 1ds5B1 GLU 187 H -0.27 0.12 0.15 -0.55 8.60 8.06 1ds5B1 GLU 187 HA -0.17 0.08 0.47 -0.75 4.29 3.92 1ds5B1 GLU 187 HB2 -0.14 -0.04 0.20 -0.04 2.09 2.08 1ds5B1 GLU 187 HB3 -0.11 0.02 0.01 -0.04 1.99 1.88 1ds5B1 GLU 187 HG2 -0.07 -0.09 -0.04 -0.04 2.34 2.10 1ds5B1 GLU 187 HG3 -0.09 0.10 -0.02 -0.04 2.34 2.29 1ds5B1 TYR 188 H -0.19 0.70 0.15 -0.55 8.29 8.40 1ds5B1 TYR 188 HA -0.15 0.14 0.71 -0.75 4.56 4.51 1ds5B1 TYR 188 HB2 -1.17 0.06 0.07 -0.04 3.06 1.97 1ds5B1 TYR 188 HB3 -0.33 -0.16 0.15 -0.04 2.98 2.61 1ds5B1 TYR 188 HD2 -0.28 0.03 0.03 -0.04 7.15 6.89 1ds5B1 TYR 188 HE2 -0.08 0.05 0.02 -0.04 6.85 6.80 1ds5B1 ASN 189 H 0.16 0.17 0.13 -0.55 8.53 8.44 1ds5B1 ASN 189 HA 0.07 0.16 0.76 -0.75 4.76 5.00 1ds5B1 ASN 189 HB2 0.07 0.05 0.03 -0.04 2.88 2.98 1ds5B1 ASN 189 HB3 0.11 0.06 0.10 -0.04 2.79 3.02 1ds5B1 ASN 189 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 1ds5B1 ASN 189 HD22 0.05 0.04 0.01 -0.04 7.74 7.80 1ds5B1 VAL 190 H 0.09 0.18 0.12 -0.55 8.24 8.08 1ds5B1 VAL 190 HA 0.22 0.20 0.60 -0.75 4.13 4.40 1ds5B1 VAL 190 HB 0.04 0.07 0.24 -0.04 2.12 2.44 1ds5B1 VAL 190 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.94 1ds5B1 VAL 190 HG23 0.05 0.00 0.00 -0.04 0.95 0.96 1ds5B1 ARG 191 H 0.07 0.06 -0.31 -0.55 8.46 7.72 1ds5B1 ARG 191 HA 0.01 0.11 0.65 -0.75 4.34 4.36 1ds5B1 ARG 191 HB2 0.04 -0.03 0.15 -0.04 1.90 2.02 1ds5B1 ARG 191 HB3 0.03 0.03 0.15 -0.04 1.80 1.97 1ds5B1 ARG 191 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 1ds5B1 ARG 191 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.62 1ds5B1 ARG 191 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1ds5B1 ARG 191 HD3 0.02 -0.04 0.02 -0.04 3.22 3.19 1ds5B1 VAL 192 H 0.01 0.41 -0.16 -0.55 8.24 7.94 1ds5B1 VAL 192 HA 0.01 0.17 0.74 -0.75 4.13 4.30 1ds5B1 VAL 192 HB -0.03 -0.02 0.16 -0.04 2.12 2.20 1ds5B1 VAL 192 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.85 1ds5B1 VAL 192 HG23 -0.04 -0.07 -0.22 -0.04 0.95 0.59 1ds5B1 ALA 193 H -0.03 0.38 0.24 -0.55 8.40 8.44 1ds5B1 ALA 193 HA -0.04 0.00 0.38 -0.75 4.34 3.93 1ds5B1 ALA 193 HB3 0.02 -0.00 -0.12 -0.04 1.41 1.26 1ds5B1 SER 194 H 0.03 0.18 0.02 -0.55 8.46 8.14 1ds5B1 SER 194 HA -0.05 0.21 0.80 -0.75 4.49 4.69 1ds5B1 SER 194 HB2 -0.08 -0.03 -0.03 -0.04 3.95 3.76 1ds5B1 SER 194 HB3 -0.09 -0.02 -0.01 -0.04 3.93 3.78 1ds5B1 ARG 195 H -0.11 0.17 0.04 -0.55 8.46 8.01 1ds5B1 ARG 195 HA -0.04 0.07 0.25 -0.75 4.34 3.88 1ds5B1 ARG 195 HB2 -0.38 0.03 0.11 -0.04 1.90 1.62 1ds5B1 ARG 195 HB3 -0.56 -0.17 0.12 -0.04 1.80 1.15 1ds5B1 ARG 195 HG2 -0.08 -0.01 -0.11 -0.04 1.67 1.43 1ds5B1 ARG 195 HG3 -0.16 0.04 -0.06 -0.04 1.67 1.45 1ds5B1 ARG 195 HD2 -0.04 -0.02 -0.27 -0.04 3.22 2.85 1ds5B1 ARG 195 HD3 -0.08 -0.25 -0.55 -0.04 3.22 2.30 1ds5B1 TYR 196 H -0.54 0.09 -0.00 -0.55 8.29 7.28 1ds5B1 TYR 196 HA 0.14 0.10 0.44 -0.75 4.56 4.49 1ds5B1 TYR 196 HB2 0.37 -0.07 -0.02 -0.04 3.06 3.31 1ds5B1 TYR 196 HB3 -0.12 0.02 0.07 -0.04 2.98 2.92 1ds5B1 TYR 196 HD2 0.23 -0.06 0.08 -0.04 7.15 7.36 1ds5B1 TYR 196 HE2 0.02 0.18 0.01 -0.04 6.85 7.02 1ds5B1 PHE 197 H 0.57 0.46 -0.40 -0.55 8.34 8.41 1ds5B1 PHE 197 HA 0.31 0.25 1.04 -0.75 4.62 5.48 1ds5B1 PHE 197 HB2 0.10 -0.09 0.12 -0.04 3.15 3.24 1ds5B1 PHE 197 HB3 0.13 -0.05 0.25 -0.04 3.06 3.35 1ds5B1 PHE 197 HD2 0.11 0.02 -0.03 -0.04 7.28 7.35 1ds5B1 PHE 197 HE2 0.14 -0.02 -0.02 -0.04 7.38 7.44 1ds5B1 PHE 197 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.29 1ds5B1 LYS 198 H 0.26 0.68 -0.04 -0.55 8.42 8.76 1ds5B1 LYS 198 HA 0.07 -0.04 0.47 -0.75 4.32 4.07 1ds5B1 LYS 198 HB2 0.04 -0.02 -0.04 -0.04 1.87 1.81 1ds5B1 LYS 198 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1ds5B1 LYS 198 HG2 0.02 0.07 -0.20 -0.04 1.46 1.31 1ds5B1 LYS 198 HG3 0.06 0.13 -0.29 -0.04 1.46 1.33 1ds5B1 LYS 198 HD2 -0.01 -0.13 -0.08 -0.04 1.69 1.43 1ds5B1 LYS 198 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.63 1ds5B1 LYS 198 HE2 -0.01 0.67 -0.13 -0.04 2.99 3.47 1ds5B1 LYS 198 HE3 -0.03 -0.27 -0.16 -0.04 2.99 2.50 1ds5B1 GLY 199 H -0.14 0.03 0.13 -0.55 8.43 7.90 1ds5B1 GLY 199 HA2 -1.92 0.27 0.60 -0.51 4.01 2.45 1ds5B1 GLY 199 HA3 -0.62 -0.02 0.31 -0.51 4.01 3.18 1ds5B1 PRO 200 HA -0.30 0.07 0.32 -0.51 4.44 4.02 1ds5B1 PRO 200 HB2 -0.50 0.11 0.11 -0.04 2.28 1.96 1ds5B1 PRO 200 HB3 -0.25 0.03 0.02 -0.04 2.02 1.78 1ds5B1 PRO 200 HG2 -0.89 0.07 -0.04 -0.04 2.03 1.13 1ds5B1 PRO 200 HG3 -0.83 0.06 -0.02 -0.04 2.03 1.20 1ds5B1 PRO 200 HD2 -1.27 0.17 0.16 -0.04 3.68 2.69 1ds5B1 PRO 200 HD3 -3.67 0.19 0.14 -0.04 3.65 0.27 1ds5B1 GLU 201 H -0.24 0.16 -0.19 -0.55 8.60 7.79 1ds5B1 GLU 201 HA 0.07 0.09 0.25 -0.75 4.29 3.95 1ds5B1 GLU 201 HB2 -0.08 0.17 0.02 -0.04 2.09 2.16 1ds5B1 GLU 201 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 1ds5B1 GLU 201 HG2 -0.21 -0.04 -0.08 -0.04 2.34 1.97 1ds5B1 GLU 201 HG3 -0.20 0.01 -0.04 -0.04 2.34 2.07 1ds5B1 LEU 202 H -0.18 0.17 -0.33 -0.55 8.37 7.49 1ds5B1 LEU 202 HA 0.00 0.02 0.38 -0.75 4.35 4.00 1ds5B1 LEU 202 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.56 1ds5B1 LEU 202 HB3 -0.04 0.22 0.17 -0.04 1.64 1.96 1ds5B1 LEU 202 HG -0.24 -0.14 0.05 -0.04 1.64 1.27 1ds5B1 LEU 202 HD13 -0.11 0.00 -0.04 -0.04 0.93 0.74 1ds5B1 LEU 202 HD23 -0.39 0.00 -0.06 -0.04 0.89 0.40 1ds5B1 LEU 203 H -0.09 0.36 -0.31 -0.55 8.37 7.78 1ds5B1 LEU 203 HA 0.00 0.08 0.55 -0.75 4.35 4.23 1ds5B1 LEU 203 HB2 -0.05 0.04 -0.01 -0.04 1.64 1.58 1ds5B1 LEU 203 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 1ds5B1 LEU 203 HG -0.10 0.18 -0.20 -0.04 1.64 1.48 1ds5B1 LEU 203 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1ds5B1 LEU 203 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 1ds5B1 VAL 204 H 0.01 0.38 -0.30 -0.55 8.24 7.78 1ds5B1 VAL 204 HA 0.03 0.11 0.74 -0.75 4.13 4.26 1ds5B1 VAL 204 HB 0.04 -0.02 -0.01 -0.04 2.12 2.09 1ds5B1 VAL 204 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.76 1ds5B1 VAL 204 HG23 0.14 0.11 -0.23 -0.04 0.95 0.93 1ds5B1 ASP 205 H 0.02 0.20 -0.34 -0.55 8.40 7.74 1ds5B1 ASP 205 HA 0.03 0.01 0.28 -0.75 4.63 4.21 1ds5B1 ASP 205 HB2 0.02 0.05 -0.66 -0.04 2.71 2.08 1ds5B1 ASP 205 HB3 0.01 -0.01 0.26 -0.04 2.70 2.93 1ds5B1 LEU 206 H 0.03 0.56 -0.06 -0.55 8.37 8.35 1ds5B1 LEU 206 HA -0.02 0.21 0.72 -0.75 4.35 4.51 1ds5B1 LEU 206 HB2 -0.04 0.04 -0.10 -0.04 1.64 1.50 1ds5B1 LEU 206 HB3 -0.04 -0.15 0.12 -0.04 1.64 1.53 1ds5B1 LEU 206 HG -0.10 0.14 -0.04 -0.04 1.64 1.61 1ds5B1 LEU 206 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 1ds5B1 LEU 206 HD23 -0.16 -0.05 -0.31 -0.04 0.89 0.33 1ds5B1 GLN 207 H 0.00 0.31 -0.09 -0.55 8.47 8.14 1ds5B1 GLN 207 HA 0.06 0.02 0.21 -0.75 4.36 3.90 1ds5B1 GLN 207 HB2 -0.03 0.01 0.08 -0.04 2.15 2.16 1ds5B1 GLN 207 HB3 -0.06 0.09 0.02 -0.04 2.02 2.03 1ds5B1 GLN 207 HG2 0.03 -0.01 0.00 -0.04 2.40 2.38 1ds5B1 GLN 207 HG3 0.02 -0.04 -0.14 -0.04 2.39 2.19 1ds5B1 GLN 207 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 1ds5B1 GLN 207 HE22 0.01 0.01 0.01 -0.04 7.69 7.69 1ds5B1 ASP 208 H -0.03 0.14 -0.21 -0.55 8.40 7.74 1ds5B1 ASP 208 HA -0.06 0.41 0.97 -0.75 4.63 5.20 1ds5B1 ASP 208 HB2 0.03 -0.04 0.06 -0.04 2.71 2.71 1ds5B1 ASP 208 HB3 -0.04 0.06 -0.11 -0.04 2.70 2.56 1ds5B1 TYR 209 H -0.29 0.31 -0.22 -0.55 8.29 7.54 1ds5B1 TYR 209 HA -0.26 0.09 0.50 -0.75 4.56 4.13 1ds5B1 TYR 209 HB2 -0.19 -0.20 0.10 -0.04 3.06 2.72 1ds5B1 TYR 209 HB3 -0.17 0.15 -0.06 -0.04 2.98 2.86 1ds5B1 TYR 209 HD2 -0.11 0.05 -0.29 -0.04 7.15 6.76 1ds5B1 TYR 209 HE2 -0.15 0.03 -0.28 -0.04 6.85 6.41 1ds5B1 ASP 210 H 0.02 0.03 0.08 -0.55 8.40 7.98 1ds5B1 ASP 210 HA -0.09 0.28 0.52 -0.75 4.63 4.59 1ds5B1 ASP 210 HB2 -0.84 -0.05 0.19 -0.04 2.71 1.97 1ds5B1 ASP 210 HB3 -0.12 0.18 -0.26 -0.04 2.70 2.46 1ds5B1 TYR 211 H -0.99 0.25 0.13 -0.55 8.29 7.14 1ds5B1 TYR 211 HA -0.17 0.04 0.51 -0.75 4.56 4.19 1ds5B1 TYR 211 HB2 -0.43 -0.02 0.05 -0.04 3.06 2.63 1ds5B1 TYR 211 HB3 -1.67 0.03 0.09 -0.04 2.98 1.38 1ds5B1 TYR 211 HD2 -0.10 -0.04 0.07 -0.04 7.15 7.04 1ds5B1 TYR 211 HE2 -0.01 0.08 -0.20 -0.04 6.85 6.68 1ds5B1 SER 212 H -0.01 0.09 -0.24 -0.55 8.46 7.76 1ds5B1 SER 212 HA 0.08 0.15 0.37 -0.75 4.49 4.33 1ds5B1 SER 212 HB2 0.19 0.03 0.03 -0.04 3.95 4.15 1ds5B1 SER 212 HB3 0.14 0.19 0.04 -0.04 3.93 4.25 1ds5B1 LEU 213 H -0.04 0.35 -0.49 -0.55 8.37 7.65 1ds5B1 LEU 213 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 1ds5B1 LEU 213 HB2 -0.36 -0.01 0.10 -0.04 1.64 1.32 1ds5B1 LEU 213 HB3 -0.15 0.06 0.13 -0.04 1.64 1.64 1ds5B1 LEU 213 HG -0.08 -0.02 -0.26 -0.04 1.64 1.24 1ds5B1 LEU 213 HD13 -0.29 0.00 0.03 -0.04 0.93 0.63 1ds5B1 LEU 213 HD23 -0.43 0.01 -0.05 -0.04 0.89 0.37 1ds5B1 ASP 214 H 0.08 0.50 0.06 -0.55 8.40 8.49 1ds5B1 ASP 214 HA 0.08 -0.03 0.33 -0.75 4.63 4.25 1ds5B1 ASP 214 HB2 0.32 0.15 0.15 -0.04 2.71 3.28 1ds5B1 ASP 214 HB3 0.10 0.01 0.05 -0.04 2.70 2.82 1ds5B1 MET 215 H 0.13 0.30 -0.46 -0.55 8.47 7.89 1ds5B1 MET 215 HA 0.07 -0.04 0.26 -0.75 4.52 4.05 1ds5B1 MET 215 HB2 0.12 0.21 0.22 -0.04 2.15 2.66 1ds5B1 MET 215 HB3 0.06 0.03 0.03 -0.04 2.03 2.11 1ds5B1 MET 215 HG2 0.11 -0.13 -0.05 -0.04 2.63 2.52 1ds5B1 MET 215 HG3 0.07 0.40 -0.04 -0.04 2.56 2.95 1ds5B1 MET 215 HE3 0.09 0.01 -0.34 -0.04 2.10 1.82 1ds5B1 TRP 216 H 0.28 0.40 -0.03 -0.55 7.97 8.08 1ds5B1 TRP 216 HA 0.01 0.10 0.42 -0.75 4.62 4.40 1ds5B1 TRP 216 HB2 0.01 0.06 0.11 -0.04 3.23 3.37 1ds5B1 TRP 216 HB3 0.01 0.04 0.15 -0.04 3.23 3.39 1ds5B1 TRP 216 HD1 0.08 0.13 -0.62 -0.04 7.22 6.76 1ds5B1 TRP 216 HE1 0.06 0.25 -0.11 -0.04 10.20 10.35 1ds5B1 TRP 216 HE3 -0.01 0.12 -0.03 -0.04 7.59 7.63 1ds5B1 TRP 216 HZ2 -0.47 0.02 -0.07 -0.04 7.44 6.88 1ds5B1 TRP 216 HZ3 -0.14 0.02 -0.57 -0.04 7.13 6.39 1ds5B1 TRP 216 HH2 -0.34 0.01 -0.12 -0.04 7.19 6.70 1ds5B1 SER 217 H 0.24 0.38 -0.17 -0.55 8.46 8.37 1ds5B1 SER 217 HA 0.30 0.06 0.38 -0.75 4.49 4.48 1ds5B1 SER 217 HB2 0.07 0.00 0.20 -0.04 3.95 4.19 1ds5B1 SER 217 HB3 0.13 0.10 0.09 -0.04 3.93 4.21 1ds5B1 LEU 218 H 0.04 0.66 -0.08 -0.55 8.37 8.44 1ds5B1 LEU 218 HA -0.00 -0.11 0.19 -0.75 4.35 3.67 1ds5B1 LEU 218 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.58 1ds5B1 LEU 218 HB3 -0.05 0.23 0.06 -0.04 1.64 1.84 1ds5B1 LEU 218 HG -0.06 -0.02 -0.16 -0.04 1.64 1.35 1ds5B1 LEU 218 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 1ds5B1 LEU 218 HD23 0.01 0.00 -0.10 -0.04 0.89 0.77 1ds5B1 GLY 219 H -0.09 0.40 -0.58 -0.55 8.43 7.61 1ds5B1 GLY 219 HA2 -0.28 -0.08 0.34 -0.51 4.01 3.49 1ds5B1 GLY 219 HA3 -0.37 0.04 0.28 -0.51 4.01 3.44 1ds5B1 CYS 220 H -0.37 0.60 0.09 -0.55 8.50 8.26 1ds5B1 CYS 220 HA -0.37 -0.04 0.37 -0.75 4.58 3.79 1ds5B1 CYS 220 HB2 -0.30 -0.04 0.11 -0.04 2.97 2.69 1ds5B1 CYS 220 HB3 -0.34 -0.16 0.08 -0.04 2.97 2.50 1ds5B1 MET 221 H 0.08 0.63 -0.10 -0.55 8.47 8.53 1ds5B1 MET 221 HA 0.12 -0.11 0.27 -0.75 4.52 4.04 1ds5B1 MET 221 HB2 0.23 -0.11 -0.02 -0.04 2.15 2.20 1ds5B1 MET 221 HB3 0.07 0.13 0.02 -0.04 2.03 2.20 1ds5B1 MET 221 HG2 0.01 0.06 -0.26 -0.04 2.63 2.40 1ds5B1 MET 221 HG3 0.02 -0.06 -0.16 -0.04 2.56 2.32 1ds5B1 MET 221 HE3 -0.04 0.01 -0.11 -0.04 2.10 1.93 1ds5B1 PHE 222 H 0.02 0.75 -0.09 -0.55 8.34 8.47 1ds5B1 PHE 222 HA -0.21 -0.05 0.41 -0.75 4.62 4.02 1ds5B1 PHE 222 HB2 -0.11 -0.04 0.07 -0.04 3.15 3.03 1ds5B1 PHE 222 HB3 -0.29 0.21 0.16 -0.04 3.06 3.10 1ds5B1 PHE 222 HD2 -0.29 0.01 -0.04 -0.04 7.28 6.92 1ds5B1 PHE 222 HE2 -0.32 0.04 -0.01 -0.04 7.38 7.05 1ds5B1 PHE 222 HZ -1.03 -0.09 0.04 -0.04 7.32 6.20 1ds5B1 ALA 223 H -0.37 0.79 0.06 -0.55 8.40 8.33 1ds5B1 ALA 223 HA -0.86 -0.05 0.37 -0.75 4.34 3.04 1ds5B1 ALA 223 HB3 -0.97 0.02 0.11 -0.04 1.41 0.52 1ds5B1 GLY 224 H -0.46 0.80 -0.12 -0.55 8.43 8.10 1ds5B1 GLY 224 HA2 -0.34 0.03 0.04 -0.51 4.01 3.23 1ds5B1 GLY 224 HA3 -0.22 -0.04 0.12 -0.51 4.01 3.35 1ds5B1 MET 225 H -0.37 0.37 -0.45 -0.55 8.47 7.48 1ds5B1 MET 225 HA -0.12 0.04 0.47 -0.75 4.52 4.16 1ds5B1 MET 225 HB2 -0.28 0.06 0.17 -0.04 2.15 2.05 1ds5B1 MET 225 HB3 -0.25 -0.03 -0.02 -0.04 2.03 1.68 1ds5B1 MET 225 HG2 -0.29 -0.09 -0.04 -0.04 2.63 2.17 1ds5B1 MET 225 HG3 -0.12 0.21 0.02 -0.04 2.56 2.63 1ds5B1 MET 225 HE3 -0.57 -0.01 -0.08 -0.04 2.10 1.40 1ds5B1 ILE 226 H -0.72 0.56 0.04 -0.55 8.25 7.59 1ds5B1 ILE 226 HA -0.40 0.04 0.37 -0.75 4.18 3.44 1ds5B1 ILE 226 HB -0.66 -0.07 -0.15 -0.04 1.89 0.97 1ds5B1 ILE 226 HG12 -1.32 0.26 0.14 -0.04 1.49 0.54 1ds5B1 ILE 226 HG13 -2.30 -0.02 -0.36 -0.04 1.21 -1.52 1ds5B1 ILE 226 HG23 -1.07 0.03 -0.00 -0.04 0.93 -0.14 1ds5B1 ILE 226 HD13 -1.40 -0.05 -0.11 -0.04 0.88 -0.72 1ds5B1 PHE 227 H -0.45 0.39 -0.24 -0.55 8.34 7.48 1ds5B1 PHE 227 HA -0.13 0.10 0.63 -0.75 4.62 4.47 1ds5B1 PHE 227 HB2 -0.41 0.04 -0.09 -0.04 3.15 2.65 1ds5B1 PHE 227 HB3 -0.11 0.05 -0.04 -0.04 3.06 2.92 1ds5B1 PHE 227 HD2 -0.44 0.06 -0.15 -0.04 7.28 6.71 1ds5B1 PHE 227 HE2 -0.16 -0.07 -0.15 -0.04 7.38 6.96 1ds5B1 PHE 227 HZ 0.06 -0.12 -0.14 -0.04 7.32 7.08 1ds5B1 ARG 228 H -0.12 0.23 -0.57 -0.55 8.46 7.45 1ds5B1 ARG 228 HA -0.02 0.02 0.34 -0.75 4.34 3.93 1ds5B1 ARG 228 HB2 0.02 0.11 0.09 -0.04 1.90 2.08 1ds5B1 ARG 228 HB3 0.01 -0.10 0.12 -0.04 1.80 1.79 1ds5B1 ARG 228 HG2 -0.04 0.12 -0.03 -0.04 1.67 1.68 1ds5B1 ARG 228 HG3 -0.06 0.04 -0.40 -0.04 1.67 1.22 1ds5B1 ARG 228 HD2 0.04 -0.04 -0.16 -0.04 3.22 3.02 1ds5B1 ARG 228 HD3 0.03 -0.08 -0.03 -0.04 3.22 3.10 1ds5B1 LYS 229 H -0.03 0.25 -0.06 -0.55 8.42 8.02 1ds5B1 LYS 229 HA -0.02 0.12 0.46 -0.75 4.32 4.12 1ds5B1 LYS 229 HB2 0.03 0.19 -0.41 -0.04 1.87 1.64 1ds5B1 LYS 229 HB3 0.07 -0.11 -0.15 -0.04 1.79 1.57 1ds5B1 LYS 229 HG2 -0.07 0.09 -0.06 -0.04 1.46 1.38 1ds5B1 LYS 229 HG3 -0.04 -0.01 -0.00 -0.04 1.46 1.36 1ds5B1 LYS 229 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 1ds5B1 LYS 229 HD3 -0.02 -0.10 0.04 -0.04 1.68 1.55 1ds5B1 LYS 229 HE2 -0.21 0.12 0.07 -0.04 2.99 2.93 1ds5B1 LYS 229 HE3 -0.09 -0.06 0.01 -0.04 2.99 2.80 1ds5B1 GLU 230 H 0.00 0.12 -0.03 -0.55 8.60 8.15 1ds5B1 GLU 230 HA -0.05 -0.07 0.47 -0.75 4.29 3.88 1ds5B1 GLU 230 HB2 0.17 -0.01 -0.04 -0.04 2.09 2.17 1ds5B1 GLU 230 HB3 0.09 -0.03 0.01 -0.04 1.99 2.02 1ds5B1 GLU 230 HG2 0.07 0.04 0.06 -0.04 2.34 2.47 1ds5B1 GLU 230 HG3 0.25 -0.05 -0.04 -0.04 2.34 2.46 1ds5B1 PRO 231 HA -0.14 -0.06 0.32 -0.51 4.44 4.05 1ds5B1 PRO 231 HB2 -0.37 0.08 -0.21 -0.04 2.28 1.74 1ds5B1 PRO 231 HB3 -0.41 -0.03 0.01 -0.04 2.02 1.55 1ds5B1 PRO 231 HG2 -0.87 0.02 -0.00 -0.04 2.03 1.13 1ds5B1 PRO 231 HG3 -0.09 -0.06 -0.05 -0.04 2.03 1.79 1ds5B1 PRO 231 HD2 -0.32 0.11 0.25 -0.04 3.68 3.68 1ds5B1 PRO 231 HD3 -0.10 0.13 -0.33 -0.04 3.65 3.31 1ds5B1 PHE 232 H -0.17 -0.01 0.05 -0.55 8.34 7.66 1ds5B1 PHE 232 HA -0.37 0.34 0.46 -0.75 4.62 4.29 1ds5B1 PHE 232 HB2 -0.47 -0.06 0.08 -0.04 3.15 2.66 1ds5B1 PHE 232 HB3 -0.84 -0.11 0.12 -0.04 3.06 2.19 1ds5B1 PHE 232 HD2 -0.92 0.05 -0.06 -0.04 7.28 6.31 1ds5B1 PHE 232 HE2 -0.63 0.02 -0.09 -0.04 7.38 6.63 1ds5B1 PHE 232 HZ -1.12 0.01 -0.09 -0.04 7.32 6.07 1ds5B1 PHE 233 H -0.17 0.08 0.00 -0.55 8.34 7.69 1ds5B1 PHE 233 HA -0.12 0.18 0.60 -0.75 4.62 4.52 1ds5B1 PHE 233 HB2 0.09 0.06 0.16 -0.04 3.15 3.42 1ds5B1 PHE 233 HB3 0.08 0.00 -0.11 -0.04 3.06 2.99 1ds5B1 PHE 233 HD2 -0.05 0.11 -0.07 -0.04 7.28 7.22 1ds5B1 PHE 233 HE2 -0.27 0.01 -0.05 -0.04 7.38 7.03 1ds5B1 PHE 233 HZ 0.14 0.01 -0.06 -0.04 7.32 7.37 1ds5B1 TYR 234 H 0.19 0.28 -0.06 -0.55 8.29 8.14 1ds5B1 TYR 234 HA -0.08 0.05 0.63 -0.75 4.56 4.41 1ds5B1 TYR 234 HB2 -0.14 0.21 -0.11 -0.04 3.06 2.98 1ds5B1 TYR 234 HB3 -0.02 -0.00 0.13 -0.04 2.98 3.05 1ds5B1 TYR 234 HD2 -0.28 -0.03 -0.02 -0.04 7.15 6.78 1ds5B1 TYR 234 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.74 1ds5B1 GLY 235 H 0.38 0.16 -0.08 -0.55 8.43 8.35 1ds5B1 GLY 235 HA2 0.14 0.14 0.43 -0.51 4.01 4.22 1ds5B1 GLY 235 HA3 0.13 -0.03 0.10 -0.51 4.01 3.69 1ds5B1 HIS 236 H 0.25 0.11 0.16 -0.55 8.41 8.39 1ds5B1 HIS 236 HA -0.12 0.23 0.80 -0.75 4.63 4.79 1ds5B1 HIS 236 HB2 -0.05 0.03 0.12 -0.04 3.26 3.32 1ds5B1 HIS 236 HB3 -0.07 0.08 0.06 -0.04 3.20 3.23 1ds5B1 HIS 236 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.90 1ds5B1 HIS 236 HE1 0.03 0.03 0.01 -0.04 7.75 7.78 1ds5B1 ASP 237 H -0.11 0.02 0.07 -0.55 8.40 7.83 1ds5B1 ASP 237 HA -0.16 0.23 0.65 -0.75 4.63 4.59 1ds5B1 ASP 237 HB2 -0.27 0.16 0.04 -0.04 2.71 2.60 1ds5B1 ASP 237 HB3 -0.80 0.01 -0.35 -0.04 2.70 1.52 1ds5B1 ASN 238 H -0.12 0.25 0.11 -0.55 8.53 8.22 1ds5B1 ASN 238 HA -0.03 0.08 0.27 -0.75 4.76 4.33 1ds5B1 ASN 238 HB2 -0.14 -0.04 0.15 -0.04 2.88 2.80 1ds5B1 ASN 238 HB3 -0.04 0.13 0.03 -0.04 2.79 2.87 1ds5B1 ASN 238 HD21 -0.06 0.04 0.03 -0.04 7.03 7.00 1ds5B1 ASN 238 HD22 -0.07 0.04 0.03 -0.04 7.74 7.69 1ds5B1 HIS 239 H -0.14 0.09 -0.15 -0.55 8.41 7.66 1ds5B1 HIS 239 HA -0.02 0.14 0.39 -0.75 4.63 4.39 1ds5B1 HIS 239 HB2 -0.05 -0.08 0.06 -0.04 3.26 3.15 1ds5B1 HIS 239 HB3 -0.01 0.07 -0.06 -0.04 3.20 3.15 1ds5B1 HIS 239 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.89 1ds5B1 HIS 239 HE1 -0.01 0.05 0.02 -0.04 7.75 7.77 1ds5B1 ASP 240 H 0.00 0.01 -0.18 -0.55 8.40 7.69 1ds5B1 ASP 240 HA 0.11 0.09 0.31 -0.75 4.63 4.38 1ds5B1 ASP 240 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 1ds5B1 ASP 240 HB3 0.06 -0.30 0.21 -0.04 2.70 2.64 1ds5B1 GLN 241 H 0.04 0.58 -0.34 -0.55 8.47 8.20 1ds5B1 GLN 241 HA 0.11 -0.04 0.20 -0.75 4.36 3.88 1ds5B1 GLN 241 HB2 0.06 -0.15 -0.14 -0.04 2.15 1.88 1ds5B1 GLN 241 HB3 0.04 0.18 0.05 -0.04 2.02 2.25 1ds5B1 GLN 241 HG2 0.11 0.10 -0.19 -0.04 2.40 2.37 1ds5B1 GLN 241 HG3 0.09 -0.00 -0.27 -0.04 2.39 2.17 1ds5B1 GLN 241 HE21 0.38 0.12 0.22 -0.04 6.97 7.65 1ds5B1 GLN 241 HE22 0.32 0.08 -0.03 -0.04 7.69 8.02 1ds5B1 LEU 242 H 0.04 0.44 -0.08 -0.55 8.37 8.22 1ds5B1 LEU 242 HA -0.01 -0.01 0.22 -0.75 4.35 3.79 1ds5B1 LEU 242 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 1ds5B1 LEU 242 HB3 0.03 0.16 0.12 -0.04 1.64 1.91 1ds5B1 LEU 242 HG 0.02 -0.02 -0.27 -0.04 1.64 1.33 1ds5B1 LEU 242 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 1ds5B1 LEU 242 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1ds5B1 VAL 243 H 0.05 0.42 -0.32 -0.55 8.24 7.84 1ds5B1 VAL 243 HA 0.04 0.00 0.36 -0.75 4.13 3.77 1ds5B1 VAL 243 HB 0.07 -0.04 0.16 -0.04 2.12 2.27 1ds5B1 VAL 243 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 1ds5B1 VAL 243 HG23 0.06 0.01 -0.19 -0.04 0.95 0.80 1ds5B1 LYS 244 H 0.06 0.81 0.02 -0.55 8.42 8.76 1ds5B1 LYS 244 HA 0.02 -0.00 0.28 -0.75 4.32 3.86 1ds5B1 LYS 244 HB2 0.11 0.08 0.01 -0.04 1.87 2.03 1ds5B1 LYS 244 HB3 0.17 -0.07 -0.12 -0.04 1.79 1.74 1ds5B1 LYS 244 HG2 0.16 0.06 -0.22 -0.04 1.46 1.42 1ds5B1 LYS 244 HG3 0.10 0.02 0.01 -0.04 1.46 1.55 1ds5B1 LYS 244 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1ds5B1 LYS 244 HD3 0.09 0.03 0.01 -0.04 1.68 1.76 1ds5B1 LYS 244 HE2 0.13 0.02 0.02 -0.04 2.99 3.11 1ds5B1 LYS 244 HE3 0.09 0.03 0.01 -0.04 2.99 3.08 1ds5B1 ILE 245 H -0.05 0.48 -0.54 -0.55 8.25 7.59 1ds5B1 ILE 245 HA -0.50 0.04 0.40 -0.75 4.18 3.36 1ds5B1 ILE 245 HB -0.04 0.11 0.05 -0.04 1.89 1.96 1ds5B1 ILE 245 HG12 -0.98 -0.03 -0.08 -0.04 1.49 0.35 1ds5B1 ILE 245 HG13 -0.17 0.22 -0.18 -0.04 1.21 1.03 1ds5B1 ILE 245 HG23 -0.12 -0.04 -0.11 -0.04 0.93 0.62 1ds5B1 ILE 245 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 1ds5B1 ALA 246 H 0.02 0.70 0.00 -0.55 8.40 8.58 1ds5B1 ALA 246 HA 0.22 -0.08 0.33 -0.75 4.34 4.06 1ds5B1 ALA 246 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 1ds5B1 LYS 247 H -0.12 0.56 -0.16 -0.55 8.42 8.15 1ds5B1 LYS 247 HA -0.29 -0.00 0.30 -0.75 4.32 3.58 1ds5B1 LYS 247 HB2 -0.14 0.12 0.05 -0.04 1.87 1.86 1ds5B1 LYS 247 HB3 -0.20 -0.02 0.14 -0.04 1.79 1.67 1ds5B1 LYS 247 HG2 -1.41 -0.03 0.02 -0.04 1.46 -0.00 1ds5B1 LYS 247 HG3 -0.66 0.05 -0.02 -0.04 1.46 0.80 1ds5B1 LYS 247 HD2 -0.11 -0.02 -0.08 -0.04 1.69 1.43 1ds5B1 LYS 247 HD3 -0.13 -0.02 0.01 -0.04 1.68 1.49 1ds5B1 LYS 247 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 1ds5B1 LYS 247 HE3 0.04 0.10 -0.00 -0.04 2.99 3.08 1ds5B1 VAL 248 H 0.01 0.14 -1.05 -0.55 8.24 6.79 1ds5B1 VAL 248 HA -0.04 0.21 1.10 -0.75 4.13 4.64 1ds5B1 VAL 248 HB 0.27 0.03 0.05 -0.04 2.12 2.44 1ds5B1 VAL 248 HG13 0.11 -0.01 -0.05 -0.04 0.97 0.97 1ds5B1 VAL 248 HG23 0.09 0.05 -0.18 -0.04 0.95 0.87 1ds5B1 LEU 249 H 0.02 0.64 0.25 -0.55 8.37 8.73 1ds5B1 LEU 249 HA -0.12 0.14 0.80 -0.75 4.35 4.41 1ds5B1 LEU 249 HB2 -0.25 0.07 0.08 -0.04 1.64 1.50 1ds5B1 LEU 249 HB3 -0.22 -0.10 0.11 -0.04 1.64 1.39 1ds5B1 LEU 249 HG 0.02 0.03 0.09 -0.04 1.64 1.74 1ds5B1 LEU 249 HD13 0.19 0.00 -0.14 -0.04 0.93 0.95 1ds5B1 LEU 249 HD23 -0.16 0.00 -0.06 -0.04 0.89 0.63 1ds5B1 GLY 250 H 0.05 0.56 -0.15 -0.55 8.43 8.35 1ds5B1 GLY 250 HA2 0.10 0.15 -0.14 -0.51 4.01 3.61 1ds5B1 GLY 250 HA3 0.07 -0.11 0.02 -0.51 4.01 3.48 1ds5B1 THR 251 H 0.13 0.45 0.18 -0.55 8.28 8.49 1ds5B1 THR 251 HA 0.05 -0.01 0.37 -0.75 4.39 4.04 1ds5B1 THR 251 HB 0.02 0.00 0.12 -0.04 4.32 4.42 1ds5B1 THR 251 HG23 0.13 0.18 0.00 -0.04 1.22 1.49 1ds5B1 ASP 252 H 0.05 0.23 -0.12 -0.55 8.40 8.01 1ds5B1 ASP 252 HA 0.02 0.04 0.37 -0.75 4.63 4.30 1ds5B1 ASP 252 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 1ds5B1 ASP 252 HB3 0.04 0.04 0.07 -0.04 2.70 2.80 1ds5B1 GLY 253 H 0.10 0.37 -0.51 -0.55 8.43 7.85 1ds5B1 GLY 253 HA2 0.09 0.13 0.93 -0.51 4.01 4.65 1ds5B1 GLY 253 HA3 0.24 0.15 0.31 -0.51 4.01 4.19 1ds5B1 LEU 254 H -0.18 0.22 0.04 -0.55 8.37 7.91 1ds5B1 LEU 254 HA -1.10 -0.00 0.35 -0.75 4.35 2.84 1ds5B1 LEU 254 HB2 -0.56 0.02 0.06 -0.04 1.64 1.12 1ds5B1 LEU 254 HB3 -0.17 0.10 0.18 -0.04 1.64 1.71 1ds5B1 LEU 254 HG -0.12 -0.00 -0.17 -0.04 1.64 1.31 1ds5B1 LEU 254 HD13 -0.23 -0.01 0.00 -0.04 0.93 0.64 1ds5B1 LEU 254 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1ds5B1 ASN 255 H -0.06 0.42 -0.40 -0.55 8.53 7.94 1ds5B1 ASN 255 HA -0.03 0.10 0.47 -0.75 4.76 4.54 1ds5B1 ASN 255 HB2 -0.01 0.05 0.03 -0.04 2.88 2.91 1ds5B1 ASN 255 HB3 -0.01 0.01 -0.12 -0.04 2.79 2.63 1ds5B1 ASN 255 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.90 1ds5B1 ASN 255 HD22 -0.03 0.20 -0.03 -0.04 7.74 7.84 1ds5B1 VAL 256 H 0.01 0.24 -0.16 -0.55 8.24 7.78 1ds5B1 VAL 256 HA 0.01 0.03 0.40 -0.75 4.13 3.81 1ds5B1 VAL 256 HB 0.08 0.06 0.16 -0.04 2.12 2.37 1ds5B1 VAL 256 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 1ds5B1 VAL 256 HG23 0.03 0.06 0.19 -0.04 0.95 1.19 1ds5B1 TYR 257 H 0.12 0.52 -0.44 -0.55 8.29 7.93 1ds5B1 TYR 257 HA 0.08 -0.02 0.31 -0.75 4.56 4.17 1ds5B1 TYR 257 HB2 0.01 -0.06 -0.00 -0.04 3.06 2.97 1ds5B1 TYR 257 HB3 -0.15 0.24 0.08 -0.04 2.98 3.11 1ds5B1 TYR 257 HD2 0.05 0.02 -0.13 -0.04 7.15 7.04 1ds5B1 TYR 257 HE2 0.01 -0.09 -0.15 -0.04 6.85 6.58 1ds5B1 LEU 258 H 0.06 0.52 -0.08 -0.55 8.37 8.32 1ds5B1 LEU 258 HA -0.20 -0.05 0.32 -0.75 4.35 3.67 1ds5B1 LEU 258 HB2 -0.02 0.07 0.19 -0.04 1.64 1.84 1ds5B1 LEU 258 HB3 -0.04 0.14 -0.00 -0.04 1.64 1.70 1ds5B1 LEU 258 HG 0.07 0.29 0.11 -0.04 1.64 2.07 1ds5B1 LEU 258 HD13 -0.02 -0.05 -0.08 -0.04 0.93 0.74 1ds5B1 LEU 258 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.65 1ds5B1 ASN 259 H -0.03 0.51 -0.23 -0.55 8.53 8.23 1ds5B1 ASN 259 HA -0.04 0.06 0.52 -0.75 4.76 4.55 1ds5B1 ASN 259 HB2 -0.03 0.07 0.14 -0.04 2.88 3.02 1ds5B1 ASN 259 HB3 -0.04 -0.03 0.02 -0.04 2.79 2.70 1ds5B1 ASN 259 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.88 1ds5B1 ASN 259 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 1ds5B1 LYS 260 H -0.08 0.54 -0.03 -0.55 8.42 8.29 1ds5B1 LYS 260 HA -0.17 -0.04 0.35 -0.75 4.32 3.71 1ds5B1 LYS 260 HB2 -0.15 -0.02 0.16 -0.04 1.87 1.82 1ds5B1 LYS 260 HB3 -0.24 0.14 0.18 -0.04 1.79 1.83 1ds5B1 LYS 260 HG2 -1.30 0.04 -0.22 -0.04 1.46 -0.06 1ds5B1 LYS 260 HG3 -0.39 -0.03 0.05 -0.04 1.46 1.05 1ds5B1 LYS 260 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.53 1ds5B1 LYS 260 HD3 -0.19 -0.08 -0.02 -0.04 1.68 1.34 1ds5B1 LYS 260 HE2 -0.17 0.02 0.00 -0.04 2.99 2.80 1ds5B1 LYS 260 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1ds5B1 TYR 261 H -0.09 0.35 -0.38 -0.55 8.29 7.62 1ds5B1 TYR 261 HA -0.06 0.22 0.88 -0.75 4.56 4.84 1ds5B1 TYR 261 HB2 -0.31 -0.03 0.02 -0.04 3.06 2.70 1ds5B1 TYR 261 HB3 -0.10 0.00 0.11 -0.04 2.98 2.95 1ds5B1 TYR 261 HD2 -0.25 0.12 -0.08 -0.04 7.15 6.90 1ds5B1 TYR 261 HE2 0.05 0.10 -0.10 -0.04 6.85 6.87 1ds5B1 ARG 262 H -0.05 0.64 -0.32 -0.55 8.46 8.18 1ds5B1 ARG 262 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 1ds5B1 ARG 262 HB2 0.00 0.09 0.17 -0.04 1.90 2.12 1ds5B1 ARG 262 HB3 -0.01 -0.11 0.18 -0.04 1.80 1.81 1ds5B1 ARG 262 HG2 -0.02 -0.08 -0.01 -0.04 1.67 1.52 1ds5B1 ARG 262 HG3 -0.03 0.11 -0.24 -0.04 1.67 1.48 1ds5B1 ARG 262 HD2 -0.00 -0.09 -0.02 -0.04 3.22 3.07 1ds5B1 ARG 262 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 1ds5B1 ILE 263 H -0.04 0.27 -0.23 -0.55 8.25 7.70 1ds5B1 ILE 263 HA -0.02 0.11 0.55 -0.75 4.18 4.07 1ds5B1 ILE 263 HB -0.10 -0.10 0.00 -0.04 1.89 1.65 1ds5B1 ILE 263 HG12 -0.03 0.04 -0.16 -0.04 1.49 1.30 1ds5B1 ILE 263 HG13 -0.10 -0.11 -0.12 -0.04 1.21 0.83 1ds5B1 ILE 263 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1ds5B1 ILE 263 HD13 -0.01 0.04 -0.06 -0.04 0.88 0.80 1ds5B1 GLU 264 H -0.01 0.22 0.13 -0.55 8.60 8.39 1ds5B1 GLU 264 HA -0.02 0.19 1.09 -0.75 4.29 4.79 1ds5B1 GLU 264 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1ds5B1 GLU 264 HB3 -0.01 0.01 -0.12 -0.04 1.99 1.83 1ds5B1 GLU 264 HG2 -0.02 0.06 -0.20 -0.04 2.34 2.14 1ds5B1 GLU 264 HG3 -0.01 0.11 -0.17 -0.04 2.34 2.22 1ds5B1 LEU 265 H -0.02 0.12 0.04 -0.55 8.37 7.96 1ds5B1 LEU 265 HA -0.02 0.06 0.38 -0.75 4.35 4.02 1ds5B1 LEU 265 HB2 -0.03 -0.00 0.07 -0.04 1.64 1.64 1ds5B1 LEU 265 HB3 -0.04 -0.05 -0.11 -0.04 1.64 1.40 1ds5B1 LEU 265 HG -0.05 -0.01 -0.05 -0.04 1.64 1.49 1ds5B1 LEU 265 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1ds5B1 LEU 265 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 1ds5B1 ASP 266 H -0.02 0.08 0.21 -0.55 8.40 8.12 1ds5B1 ASP 266 HA -0.01 0.09 0.44 -0.75 4.63 4.41 1ds5B1 ASP 266 HB2 -0.05 -0.20 0.12 -0.04 2.71 2.54 1ds5B1 ASP 266 HB3 0.00 0.07 0.15 -0.04 2.70 2.88 1ds5B1 PRO 267 HA -0.03 0.04 0.38 -0.51 4.44 4.32 1ds5B1 PRO 267 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 1ds5B1 PRO 267 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1ds5B1 PRO 267 HG2 -0.01 0.04 0.07 -0.04 2.03 2.10 1ds5B1 PRO 267 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 1ds5B1 PRO 267 HD2 -0.01 0.06 0.15 -0.04 3.68 3.85 1ds5B1 PRO 267 HD3 -0.01 0.17 0.27 -0.04 3.65 4.04 1ds5B1 GLN 268 H -0.03 0.11 0.09 -0.55 8.47 8.09 1ds5B1 GLN 268 HA -0.02 0.05 0.37 -0.75 4.36 4.00 1ds5B1 GLN 268 HB2 -0.01 -0.01 -0.11 -0.04 2.15 1.98 1ds5B1 GLN 268 HB3 -0.03 0.53 0.52 -0.04 2.02 3.00 1ds5B1 GLN 268 HG2 -0.04 -0.00 -0.22 -0.04 2.40 2.10 1ds5B1 GLN 268 HG3 0.00 -0.06 -0.04 -0.04 2.39 2.25 1ds5B1 GLN 268 HE21 0.06 0.02 -0.02 -0.04 6.97 6.99 1ds5B1 GLN 268 HE22 0.11 -0.04 -0.05 -0.04 7.69 7.67 1ds5B1 LEU 269 H -0.15 0.67 -0.61 -0.55 8.37 7.74 1ds5B1 LEU 269 HA -0.36 0.01 0.34 -0.75 4.35 3.59 1ds5B1 LEU 269 HB2 -0.58 -0.01 0.10 -0.04 1.64 1.10 1ds5B1 LEU 269 HB3 -0.17 0.10 0.06 -0.04 1.64 1.58 1ds5B1 LEU 269 HG -0.13 -0.01 -0.15 -0.04 1.64 1.31 1ds5B1 LEU 269 HD13 -0.46 0.01 0.05 -0.04 0.93 0.49 1ds5B1 LEU 269 HD23 -0.05 0.01 0.01 -0.04 0.89 0.81 1ds5B1 GLU 270 H -0.08 0.40 -0.30 -0.55 8.60 8.07 1ds5B1 GLU 270 HA -0.04 0.07 0.19 -0.75 4.29 3.76 1ds5B1 GLU 270 HB2 -0.03 0.13 -0.02 -0.04 2.09 2.12 1ds5B1 GLU 270 HB3 -0.03 -0.31 0.08 -0.04 1.99 1.68 1ds5B1 GLU 270 HG2 -0.02 0.00 -0.27 -0.04 2.34 2.01 1ds5B1 GLU 270 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.24 1ds5B1 ALA 271 H -0.04 -0.28 -0.36 -0.55 8.40 7.17 1ds5B1 ALA 271 HA -0.02 0.02 0.26 -0.75 4.34 3.85 1ds5B1 ALA 271 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1ds5B1 LEU 272 H -0.02 0.53 0.01 -0.55 8.37 8.33 1ds5B1 LEU 272 HA 0.03 -0.04 0.22 -0.75 4.35 3.80 1ds5B1 LEU 272 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 1ds5B1 LEU 272 HB3 0.04 -0.05 -0.09 -0.04 1.64 1.50 1ds5B1 LEU 272 HG 0.05 -0.00 0.03 -0.04 1.64 1.67 1ds5B1 LEU 272 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 1ds5B1 LEU 272 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.84 1ds5B1 VAL 273 H -0.00 0.51 -0.48 -0.55 8.24 7.71 1ds5B1 VAL 273 HA 0.09 -0.09 0.46 -0.75 4.13 3.84 1ds5B1 VAL 273 HB 0.01 0.08 0.19 -0.04 2.12 2.36 1ds5B1 VAL 273 HG13 0.06 0.01 -0.05 -0.04 0.97 0.96 1ds5B1 VAL 273 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 1ds5B1 GLY 274 H 0.01 0.37 0.19 -0.55 8.43 8.45 1ds5B1 GLY 274 HA2 -0.04 -0.07 0.35 -0.51 4.01 3.75 1ds5B1 GLY 274 HA3 -0.07 0.15 0.70 -0.51 4.01 4.28 1ds5B1 ARG 275 H -0.17 0.14 0.16 -0.55 8.46 8.05 1ds5B1 ARG 275 HA -0.05 0.07 0.79 -0.75 4.34 4.40 1ds5B1 ARG 275 HB2 -0.11 0.01 0.13 -0.04 1.90 1.90 1ds5B1 ARG 275 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.67 1ds5B1 ARG 275 HG2 -0.04 0.00 -0.14 -0.04 1.67 1.44 1ds5B1 ARG 275 HG3 -0.05 0.01 -0.00 -0.04 1.67 1.59 1ds5B1 ARG 275 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1ds5B1 ARG 275 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1ds5B1 HIS 276 H 0.05 0.14 0.19 -0.55 8.41 8.24 1ds5B1 HIS 276 HA -0.00 0.15 0.68 -0.75 4.63 4.70 1ds5B1 HIS 276 HB2 0.02 -0.17 -0.17 -0.04 3.26 2.91 1ds5B1 HIS 276 HB3 0.01 0.19 -0.11 -0.04 3.20 3.25 1ds5B1 HIS 276 HD2 0.02 -0.01 -0.37 -0.04 6.97 6.57 1ds5B1 HIS 276 HE1 0.01 -0.06 0.03 -0.04 7.75 7.68 1ds5B1 SER 277 H 0.09 0.21 0.13 -0.55 8.46 8.34 1ds5B1 SER 277 HA 0.03 0.02 0.69 -0.75 4.49 4.48 1ds5B1 SER 277 HB2 -0.00 0.13 -0.07 -0.04 3.95 3.97 1ds5B1 SER 277 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 1ds5B1 ARG 278 H 0.00 0.04 0.09 -0.55 8.46 8.04 1ds5B1 ARG 278 HA -0.04 0.11 0.09 -0.75 4.34 3.75 1ds5B1 ARG 278 HB2 -0.02 0.35 -0.33 -0.04 1.90 1.86 1ds5B1 ARG 278 HB3 -0.02 -0.14 0.04 -0.04 1.80 1.64 1ds5B1 ARG 278 HG2 -0.14 -0.12 -0.59 -0.04 1.67 0.78 1ds5B1 ARG 278 HG3 -0.23 0.29 -0.29 -0.04 1.67 1.40 1ds5B1 ARG 278 HD2 -0.07 0.09 -0.00 -0.04 3.22 3.19 1ds5B1 ARG 278 HD3 -0.05 -0.09 -0.06 -0.04 3.22 2.98 1ds5B1 LYS 279 H -0.17 0.63 0.17 -0.55 8.42 8.50 1ds5B1 LYS 279 HA -0.18 0.10 0.77 -0.75 4.32 4.25 1ds5B1 LYS 279 HB2 -0.17 0.11 0.28 -0.04 1.87 2.05 1ds5B1 LYS 279 HB3 -0.35 -0.04 -0.01 -0.04 1.79 1.34 1ds5B1 LYS 279 HG2 -0.14 0.03 0.01 -0.04 1.46 1.33 1ds5B1 LYS 279 HG3 -0.26 -0.01 0.03 -0.04 1.46 1.18 1ds5B1 LYS 279 HD2 -0.26 -0.02 0.04 -0.04 1.69 1.41 1ds5B1 LYS 279 HD3 -0.18 0.07 0.17 -0.04 1.68 1.70 1ds5B1 LYS 279 HE2 -0.13 -0.01 0.02 -0.04 2.99 2.82 1ds5B1 LYS 279 HE3 -0.11 -0.05 0.02 -0.04 2.99 2.81 1ds5B1 PRO 280 HA -0.44 0.05 0.51 -0.51 4.44 4.06 1ds5B1 PRO 280 HB2 -0.07 -0.08 0.01 -0.04 2.28 2.11 1ds5B1 PRO 280 HB3 -0.11 0.07 0.07 -0.04 2.02 2.01 1ds5B1 PRO 280 HG2 -0.13 -0.07 0.10 -0.04 2.03 1.88 1ds5B1 PRO 280 HG3 -0.09 0.05 0.07 -0.04 2.03 2.02 1ds5B1 PRO 280 HD2 -0.18 0.10 0.25 -0.04 3.68 3.81 1ds5B1 PRO 280 HD3 -0.14 0.25 0.17 -0.04 3.65 3.90 1ds5B1 TRP 281 H -0.46 0.16 0.16 -0.55 7.97 7.28 1ds5B1 TRP 281 HA 0.14 0.15 0.22 -0.75 4.62 4.38 1ds5B1 TRP 281 HB2 0.13 -0.06 0.06 -0.04 3.23 3.32 1ds5B1 TRP 281 HB3 0.28 0.01 0.01 -0.04 3.23 3.49 1ds5B1 TRP 281 HD1 0.08 -0.03 0.05 -0.04 7.22 7.27 1ds5B1 TRP 281 HE1 0.06 0.04 0.06 -0.04 10.20 10.32 1ds5B1 TRP 281 HE3 0.27 -0.02 -0.02 -0.04 7.59 7.78 1ds5B1 TRP 281 HZ2 0.05 0.11 0.02 -0.04 7.44 7.58 1ds5B1 TRP 281 HZ3 0.40 -0.00 -0.07 -0.04 7.13 7.42 1ds5B1 TRP 281 HH2 0.15 -0.00 -0.05 -0.04 7.19 7.25 1ds5B1 LEU 282 H 0.14 0.05 -0.32 -0.55 8.37 7.69 1ds5B1 LEU 282 HA 0.16 0.03 0.37 -0.75 4.35 4.16 1ds5B1 LEU 282 HB2 0.03 0.03 -0.00 -0.04 1.64 1.65 1ds5B1 LEU 282 HB3 0.04 0.04 0.05 -0.04 1.64 1.73 1ds5B1 LEU 282 HG 0.08 0.03 -0.00 -0.04 1.64 1.70 1ds5B1 LEU 282 HD13 0.12 0.01 -0.02 -0.04 0.93 1.00 1ds5B1 LEU 282 HD23 0.18 -0.03 -0.04 -0.04 0.89 0.95 1ds5B1 LYS 283 H -0.19 0.86 -0.27 -0.55 8.42 8.26 1ds5B1 LYS 283 HA -0.16 0.09 0.58 -0.75 4.32 4.08 1ds5B1 LYS 283 HB2 -0.48 0.12 0.02 -0.04 1.87 1.49 1ds5B1 LYS 283 HB3 -0.39 -0.02 0.18 -0.04 1.79 1.52 1ds5B1 LYS 283 HG2 -0.14 -0.02 0.00 -0.04 1.46 1.26 1ds5B1 LYS 283 HG3 -0.17 -0.02 0.03 -0.04 1.46 1.25 1ds5B1 LYS 283 HD2 -0.19 0.02 0.04 -0.04 1.69 1.52 1ds5B1 LYS 283 HD3 -0.17 -0.00 0.04 -0.04 1.68 1.51 1ds5B1 LYS 283 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.86 1ds5B1 LYS 283 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 1ds5B1 PHE 284 H -0.11 0.14 -0.76 -0.55 8.34 7.07 1ds5B1 PHE 284 HA -0.16 0.18 0.73 -0.75 4.62 4.62 1ds5B1 PHE 284 HB2 -1.20 0.13 -0.03 -0.04 3.15 2.01 1ds5B1 PHE 284 HB3 -0.87 -0.04 0.03 -0.04 3.06 2.13 1ds5B1 PHE 284 HD2 -0.11 -0.01 -0.03 -0.04 7.28 7.09 1ds5B1 PHE 284 HE2 -0.08 -0.00 -0.08 -0.04 7.38 7.17 1ds5B1 PHE 284 HZ -0.24 0.01 -0.07 -0.04 7.32 6.98 1ds5B1 MET 285 H 0.05 0.34 -0.02 -0.55 8.47 8.30 1ds5B1 MET 285 HA 0.26 0.06 0.60 -0.75 4.52 4.68 1ds5B1 MET 285 HB2 0.23 -0.08 0.10 -0.04 2.15 2.35 1ds5B1 MET 285 HB3 0.10 0.09 0.26 -0.04 2.03 2.45 1ds5B1 MET 285 HG2 0.08 0.00 -0.11 -0.04 2.63 2.56 1ds5B1 MET 285 HG3 0.12 0.01 0.02 -0.04 2.56 2.68 1ds5B1 MET 285 HE3 0.06 -0.01 0.02 -0.04 2.10 2.13 1ds5B1 ASN 286 H 0.13 0.21 0.19 -0.55 8.53 8.51 1ds5B1 ASN 286 HA 0.05 0.18 0.66 -0.75 4.76 4.89 1ds5B1 ASN 286 HB2 0.05 -0.08 0.17 -0.04 2.88 2.97 1ds5B1 ASN 286 HB3 0.07 0.21 0.02 -0.04 2.79 3.05 1ds5B1 ASN 286 HD21 0.06 0.08 0.06 -0.04 7.03 7.19 1ds5B1 ASN 286 HD22 0.05 -0.15 0.13 -0.04 7.74 7.73 1ds5B1 ALA 287 H 0.04 0.17 0.17 -0.55 8.40 8.24 1ds5B1 ALA 287 HA 0.05 0.14 0.45 -0.75 4.34 4.23 1ds5B1 ALA 287 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1ds5B1 ASP 288 H 0.05 0.08 0.04 -0.55 8.40 8.03 1ds5B1 ASP 288 HA 0.08 0.10 0.43 -0.75 4.63 4.48 1ds5B1 ASP 288 HB2 0.05 0.01 0.11 -0.04 2.71 2.85 1ds5B1 ASP 288 HB3 0.05 -0.06 0.14 -0.04 2.70 2.78 1ds5B1 ASN 289 H 0.08 0.02 -0.52 -0.55 8.53 7.56 1ds5B1 ASN 289 HA -0.04 0.29 1.05 -0.75 4.76 5.30 1ds5B1 ASN 289 HB2 -0.05 0.29 0.09 -0.04 2.88 3.17 1ds5B1 ASN 289 HB3 0.05 0.03 -0.09 -0.04 2.79 2.74 1ds5B1 ASN 289 HD21 0.30 0.37 0.40 -0.04 7.03 8.06 1ds5B1 ASN 289 HD22 0.18 0.39 0.18 -0.04 7.74 8.46 1ds5B1 GLN 290 H 0.09 0.26 -0.18 -0.55 8.47 8.09 1ds5B1 GLN 290 HA 0.05 -0.02 0.40 -0.75 4.36 4.02 1ds5B1 GLN 290 HB2 0.07 0.17 0.18 -0.04 2.15 2.53 1ds5B1 GLN 290 HB3 0.09 0.17 0.19 -0.04 2.02 2.43 1ds5B1 GLN 290 HG2 0.06 -0.02 0.08 -0.04 2.40 2.48 1ds5B1 GLN 290 HG3 0.05 -0.03 0.02 -0.04 2.39 2.39 1ds5B1 GLN 290 HE21 0.06 -0.03 -0.11 -0.04 6.97 6.85 1ds5B1 GLN 290 HE22 0.06 0.01 -0.12 -0.04 7.69 7.59 1ds5B1 HIS 291 H 0.28 0.16 -0.42 -0.55 8.41 7.88 1ds5B1 HIS 291 HA 0.01 0.11 0.51 -0.75 4.63 4.51 1ds5B1 HIS 291 HB2 0.00 -0.08 0.14 -0.04 3.26 3.28 1ds5B1 HIS 291 HB3 0.01 -0.01 0.09 -0.04 3.20 3.24 1ds5B1 HIS 291 HD2 0.00 -0.21 0.00 -0.04 6.97 6.72 1ds5B1 HIS 291 HE1 0.00 0.16 0.12 -0.04 7.75 7.98 1ds5B1 LEU 292 H -0.26 0.62 -0.15 -0.55 8.37 8.03 1ds5B1 LEU 292 HA -0.11 0.02 0.85 -0.75 4.35 4.35 1ds5B1 LEU 292 HB2 -0.33 0.24 0.15 -0.04 1.64 1.66 1ds5B1 LEU 292 HB3 -0.23 -0.13 0.10 -0.04 1.64 1.33 1ds5B1 LEU 292 HG -1.02 -0.02 0.01 -0.04 1.64 0.57 1ds5B1 LEU 292 HD13 -0.26 0.06 0.03 -0.04 0.93 0.72 1ds5B1 LEU 292 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.60 1ds5B1 VAL 293 H -0.11 0.20 -0.02 -0.55 8.24 7.76 1ds5B1 VAL 293 HA -0.18 -0.04 0.54 -0.75 4.13 3.69 1ds5B1 VAL 293 HB 0.02 0.07 0.11 -0.04 2.12 2.29 1ds5B1 VAL 293 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.86 1ds5B1 VAL 293 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 1ds5B1 SER 294 H -0.03 0.13 0.22 -0.55 8.46 8.24 1ds5B1 SER 294 HA 0.04 0.30 0.86 -0.75 4.49 4.93 1ds5B1 SER 294 HB2 0.05 0.02 0.06 -0.04 3.95 4.04 1ds5B1 SER 294 HB3 0.04 0.24 -0.36 -0.04 3.93 3.82 1ds5B1 PRO 295 HA 0.08 0.07 0.35 -0.51 4.44 4.43 1ds5B1 PRO 295 HB2 0.06 0.02 0.00 -0.04 2.28 2.32 1ds5B1 PRO 295 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 1ds5B1 PRO 295 HG2 0.04 0.09 0.09 -0.04 2.03 2.21 1ds5B1 PRO 295 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 1ds5B1 PRO 295 HD2 0.05 0.07 0.14 -0.04 3.68 3.90 1ds5B1 PRO 295 HD3 0.04 0.24 0.26 -0.04 3.65 4.16 1ds5B1 GLU 296 H 0.09 0.10 -0.42 -0.55 8.60 7.82 1ds5B1 GLU 296 HA 0.20 0.11 0.58 -0.75 4.29 4.42 1ds5B1 GLU 296 HB2 0.19 0.02 0.02 -0.04 2.09 2.28 1ds5B1 GLU 296 HB3 0.26 -0.07 -0.14 -0.04 1.99 2.00 1ds5B1 GLU 296 HG2 0.10 0.09 -0.26 -0.04 2.34 2.24 1ds5B1 GLU 296 HG3 0.14 0.01 -0.05 -0.04 2.34 2.40 1ds5B1 ALA 297 H 0.10 0.13 0.04 -0.55 8.40 8.13 1ds5B1 ALA 297 HA -0.61 0.03 0.39 -0.75 4.34 3.39 1ds5B1 ALA 297 HB3 -0.09 -0.02 0.19 -0.04 1.41 1.44 1ds5B1 ILE 298 H -0.02 0.52 -0.37 -0.55 8.25 7.83 1ds5B1 ILE 298 HA -0.19 0.03 0.29 -0.75 4.18 3.56 1ds5B1 ILE 298 HB 0.08 0.17 0.02 -0.04 1.89 2.11 1ds5B1 ILE 298 HG12 0.02 -0.04 -0.10 -0.04 1.49 1.33 1ds5B1 ILE 298 HG13 0.13 -0.00 -0.18 -0.04 1.21 1.12 1ds5B1 ILE 298 HG23 0.19 -0.01 -0.08 -0.04 0.93 0.99 1ds5B1 ILE 298 HD13 0.28 -0.01 -0.15 -0.04 0.88 0.96 1ds5B1 ASP 299 H 0.06 0.29 -0.05 -0.55 8.40 8.16 1ds5B1 ASP 299 HA 0.10 0.02 0.34 -0.75 4.63 4.34 1ds5B1 ASP 299 HB2 0.18 0.07 0.21 -0.04 2.71 3.13 1ds5B1 ASP 299 HB3 0.44 -0.06 0.16 -0.04 2.70 3.21 1ds5B1 PHE 300 H -0.13 0.63 -0.03 -0.55 8.34 8.25 1ds5B1 PHE 300 HA -0.36 0.01 0.38 -0.75 4.62 3.89 1ds5B1 PHE 300 HB2 -1.39 -0.14 0.07 -0.04 3.15 1.64 1ds5B1 PHE 300 HB3 -0.70 0.12 0.13 -0.04 3.06 2.57 1ds5B1 PHE 300 HD2 -0.87 -0.01 -0.01 -0.04 7.28 6.35 1ds5B1 PHE 300 HE2 -0.51 -0.03 -0.05 -0.04 7.38 6.76 1ds5B1 PHE 300 HZ -0.14 0.00 -0.11 -0.04 7.32 7.04 1ds5B1 LEU 301 H -0.18 0.80 0.01 -0.55 8.37 8.45 1ds5B1 LEU 301 HA -0.47 -0.03 0.32 -0.75 4.35 3.41 1ds5B1 LEU 301 HB2 -0.30 0.01 0.09 -0.04 1.64 1.39 1ds5B1 LEU 301 HB3 -0.63 0.01 0.19 -0.04 1.64 1.16 1ds5B1 LEU 301 HG -1.19 0.01 -0.22 -0.04 1.64 0.21 1ds5B1 LEU 301 HD13 -0.47 -0.03 0.03 -0.04 0.93 0.41 1ds5B1 LEU 301 HD23 -0.83 -0.01 -0.02 -0.04 0.89 -0.01 1ds5B1 ASP 302 H -0.45 0.63 -0.06 -0.55 8.40 7.97 1ds5B1 ASP 302 HA -0.07 -0.05 0.31 -0.75 4.63 4.07 1ds5B1 ASP 302 HB2 0.10 -0.05 0.14 -0.04 2.71 2.85 1ds5B1 ASP 302 HB3 0.06 0.15 0.13 -0.04 2.70 3.00 1ds5B1 LYS 303 H -0.12 0.54 -0.30 -0.55 8.42 7.98 1ds5B1 LYS 303 HA 0.04 0.09 0.66 -0.75 4.32 4.36 1ds5B1 LYS 303 HB2 -0.00 0.06 0.13 -0.04 1.87 2.01 1ds5B1 LYS 303 HB3 0.05 -0.09 0.13 -0.04 1.79 1.84 1ds5B1 LYS 303 HG2 0.09 -0.03 -0.00 -0.04 1.46 1.48 1ds5B1 LYS 303 HG3 0.09 0.17 0.01 -0.04 1.46 1.69 1ds5B1 LYS 303 HD2 0.27 -0.06 -0.14 -0.04 1.69 1.72 1ds5B1 LYS 303 HD3 0.17 -0.05 -0.03 -0.04 1.68 1.73 1ds5B1 LYS 303 HE2 0.12 -0.06 -0.04 -0.04 2.99 2.97 1ds5B1 LYS 303 HE3 0.10 0.01 -0.02 -0.04 2.99 3.03 1ds5B1 LEU 304 H -0.26 0.88 -0.06 -0.55 8.37 8.38 1ds5B1 LEU 304 HA -0.12 -0.05 0.74 -0.75 4.35 4.17 1ds5B1 LEU 304 HB2 -0.43 0.20 0.25 -0.04 1.64 1.62 1ds5B1 LEU 304 HB3 -0.26 -0.06 0.00 -0.04 1.64 1.27 1ds5B1 LEU 304 HG -0.76 0.04 -0.10 -0.04 1.64 0.78 1ds5B1 LEU 304 HD13 -0.92 -0.03 -0.17 -0.04 0.93 -0.23 1ds5B1 LEU 304 HD23 -0.16 0.01 0.00 -0.04 0.89 0.71 1ds5B1 LEU 305 H -0.17 0.42 0.04 -0.55 8.37 8.10 1ds5B1 LEU 305 HA 0.01 0.10 0.58 -0.75 4.35 4.28 1ds5B1 LEU 305 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 1ds5B1 LEU 305 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1ds5B1 LEU 305 HG -0.44 -0.03 -0.07 -0.04 1.64 1.06 1ds5B1 LEU 305 HD13 -0.24 -0.00 -0.12 -0.04 0.93 0.52 1ds5B1 LEU 305 HD23 -1.39 -0.00 -0.09 -0.04 0.89 -0.63 1ds5B1 ARG 306 H 0.30 0.40 -0.11 -0.55 8.46 8.50 1ds5B1 ARG 306 HA 0.17 0.22 0.94 -0.75 4.34 4.91 1ds5B1 ARG 306 HB2 0.14 0.01 -0.29 -0.04 1.90 1.72 1ds5B1 ARG 306 HB3 0.14 -0.05 -0.03 -0.04 1.80 1.82 1ds5B1 ARG 306 HG2 0.13 -0.09 -0.63 -0.04 1.67 1.04 1ds5B1 ARG 306 HG3 0.12 0.05 -0.46 -0.04 1.67 1.34 1ds5B1 ARG 306 HD2 0.09 0.08 -0.08 -0.04 3.22 3.27 1ds5B1 ARG 306 HD3 0.10 -0.05 -0.14 -0.04 3.22 3.09 1ds5B1 TYR 307 H 0.15 0.18 0.07 -0.55 8.29 8.14 1ds5B1 TYR 307 HA -0.44 0.04 0.23 -0.75 4.56 3.63 1ds5B1 TYR 307 HB2 -0.17 -0.01 0.06 -0.04 3.06 2.90 1ds5B1 TYR 307 HB3 -0.99 -0.01 -0.03 -0.04 2.98 1.91 1ds5B1 TYR 307 HD2 -0.20 -0.02 -0.08 -0.04 7.15 6.82 1ds5B1 TYR 307 HE2 -0.03 0.12 -0.11 -0.04 6.85 6.79 1ds5B1 ASP 308 H 0.13 0.07 -0.30 -0.55 8.40 7.75 1ds5B1 ASP 308 HA 0.34 0.09 0.39 -0.75 4.63 4.69 1ds5B1 ASP 308 HB2 0.31 0.05 0.04 -0.04 2.71 3.06 1ds5B1 ASP 308 HB3 0.15 0.01 0.12 -0.04 2.70 2.93 1ds5B1 HIS 309 H 0.20 0.22 0.20 -0.55 8.41 8.48 1ds5B1 HIS 309 HA 0.08 0.15 0.30 -0.75 4.63 4.41 1ds5B1 HIS 309 HB2 0.03 -0.12 -0.01 -0.04 3.26 3.12 1ds5B1 HIS 309 HB3 0.00 0.01 0.06 -0.04 3.20 3.23 1ds5B1 HIS 309 HD2 0.03 -0.03 -0.16 -0.04 6.97 6.76 1ds5B1 HIS 309 HE1 -0.89 0.11 -0.06 -0.04 7.75 6.86 1ds5B1 GLN 310 H -0.40 0.04 -0.39 -0.55 8.47 7.17 1ds5B1 GLN 310 HA 0.04 0.02 0.42 -0.75 4.36 4.09 1ds5B1 GLN 310 HB2 -0.05 -0.06 0.06 -0.04 2.15 2.06 1ds5B1 GLN 310 HB3 0.03 0.05 -0.05 -0.04 2.02 2.02 1ds5B1 GLN 310 HG2 0.08 0.06 0.02 -0.04 2.40 2.52 1ds5B1 GLN 310 HG3 0.06 0.01 0.04 -0.04 2.39 2.45 1ds5B1 GLN 310 HE21 0.23 -0.13 0.16 -0.04 6.97 7.18 1ds5B1 GLN 310 HE22 0.20 0.10 0.09 -0.04 7.69 8.04 1ds5B1 GLU 311 H 0.05 0.09 -0.19 -0.55 8.60 8.00 1ds5B1 GLU 311 HA 0.06 0.18 0.67 -0.75 4.29 4.45 1ds5B1 GLU 311 HB2 0.09 -0.02 0.07 -0.04 2.09 2.19 1ds5B1 GLU 311 HB3 0.08 0.01 0.12 -0.04 1.99 2.16 1ds5B1 GLU 311 HG2 0.06 0.02 0.01 -0.04 2.34 2.39 1ds5B1 GLU 311 HG3 0.06 -0.05 -0.11 -0.04 2.34 2.19 1ds5B1 ARG 312 H 0.09 0.15 -0.63 -0.55 8.46 7.50 1ds5B1 ARG 312 HA 0.08 0.25 0.58 -0.75 4.34 4.49 1ds5B1 ARG 312 HB2 0.11 -0.04 0.11 -0.04 1.90 2.04 1ds5B1 ARG 312 HB3 0.08 -0.02 0.20 -0.04 1.80 2.02 1ds5B1 ARG 312 HG2 0.16 -0.01 -0.09 -0.04 1.67 1.68 1ds5B1 ARG 312 HG3 0.14 -0.03 -0.11 -0.04 1.67 1.63 1ds5B1 ARG 312 HD2 0.18 -0.07 0.07 -0.04 3.22 3.37 1ds5B1 ARG 312 HD3 0.26 0.22 0.06 -0.04 3.22 3.72 1ds5B1 LEU 313 H 0.02 0.26 0.26 -0.55 8.37 8.36 1ds5B1 LEU 313 HA 0.06 0.06 0.52 -0.75 4.35 4.24 1ds5B1 LEU 313 HB2 0.05 -0.03 0.01 -0.04 1.64 1.63 1ds5B1 LEU 313 HB3 0.11 -0.12 0.06 -0.04 1.64 1.64 1ds5B1 LEU 313 HG 0.01 0.24 -0.07 -0.04 1.64 1.77 1ds5B1 LEU 313 HD13 0.25 -0.03 -0.07 -0.04 0.93 1.04 1ds5B1 LEU 313 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.91 1ds5B1 THR 314 H 0.06 0.03 0.15 -0.55 8.28 7.97 1ds5B1 THR 314 HA 0.05 0.14 0.48 -0.75 4.39 4.31 1ds5B1 THR 314 HB 0.03 -0.28 0.03 -0.04 4.32 4.05 1ds5B1 THR 314 HG23 0.00 -0.05 0.08 -0.04 1.22 1.21 1ds5B1 ALA 315 H 0.13 0.16 0.08 -0.55 8.40 8.22 1ds5B1 ALA 315 HA 0.06 0.15 0.36 -0.75 4.34 4.15 1ds5B1 ALA 315 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 1ds5B1 LEU 316 H 0.06 0.09 -0.02 -0.55 8.37 7.96 1ds5B1 LEU 316 HA -0.00 0.14 0.25 -0.75 4.35 3.98 1ds5B1 LEU 316 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 1ds5B1 LEU 316 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.56 1ds5B1 LEU 316 HG 0.01 0.03 -0.06 -0.04 1.64 1.57 1ds5B1 LEU 316 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1ds5B1 LEU 316 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1ds5B1 GLU 317 H 0.04 -0.03 -0.40 -0.55 8.60 7.66 1ds5B1 GLU 317 HA 0.06 0.11 0.33 -0.75 4.29 4.03 1ds5B1 GLU 317 HB2 0.08 -0.05 0.09 -0.04 2.09 2.17 1ds5B1 GLU 317 HB3 0.08 0.08 0.01 -0.04 1.99 2.13 1ds5B1 GLU 317 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 1ds5B1 GLU 317 HG3 0.02 -0.13 0.06 -0.04 2.34 2.25 1ds5B1 ALA 318 H 0.09 0.48 -0.39 -0.55 8.40 8.04 1ds5B1 ALA 318 HA 0.32 -0.01 0.44 -0.75 4.34 4.34 1ds5B1 ALA 318 HB3 0.36 0.04 0.09 -0.04 1.41 1.86 1ds5B1 MET 319 H -0.00 0.35 -0.45 -0.55 8.47 7.82 1ds5B1 MET 319 HA -0.30 0.04 0.43 -0.75 4.52 3.93 1ds5B1 MET 319 HB2 -0.04 0.11 0.06 -0.04 2.15 2.23 1ds5B1 MET 319 HB3 -0.16 -0.03 0.15 -0.04 2.03 1.96 1ds5B1 MET 319 HG2 -0.31 -0.02 -0.16 -0.04 2.63 2.10 1ds5B1 MET 319 HG3 -0.14 -0.12 -0.26 -0.04 2.56 2.00 1ds5B1 MET 319 HE3 -0.13 -0.00 -0.03 -0.04 2.10 1.89 1ds5B1 THR 320 H 0.17 0.09 -0.86 -0.55 8.28 7.13 1ds5B1 THR 320 HA 0.13 0.16 0.75 -0.75 4.39 4.67 1ds5B1 THR 320 HB 0.06 -0.07 0.08 -0.04 4.32 4.35 1ds5B1 THR 320 HG23 0.06 0.06 -0.27 -0.04 1.22 1.03 1ds5B1 HIS 321 H 0.33 0.24 0.02 -0.55 8.41 8.44 1ds5B1 HIS 321 HA 0.10 0.16 0.39 -0.75 4.63 4.52 1ds5B1 HIS 321 HB2 0.21 0.09 0.20 -0.04 3.26 3.73 1ds5B1 HIS 321 HB3 0.06 -0.02 0.18 -0.04 3.20 3.37 1ds5B1 HIS 321 HD2 0.21 0.09 -0.02 -0.04 6.97 7.20 1ds5B1 HIS 321 HE1 0.05 -0.07 0.05 -0.04 7.75 7.74 1ds5B1 PRO 322 HA -0.00 0.09 0.39 -0.51 4.44 4.41 1ds5B1 PRO 322 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.24 1ds5B1 PRO 322 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1ds5B1 PRO 322 HG2 -0.21 0.04 0.09 -0.04 2.03 1.91 1ds5B1 PRO 322 HG3 -0.11 0.10 0.12 -0.04 2.03 2.10 1ds5B1 PRO 322 HD2 -1.43 0.07 0.22 -0.04 3.68 2.50 1ds5B1 PRO 322 HD3 -0.28 0.27 0.22 -0.04 3.65 3.82 1ds5B1 TYR 323 H 0.76 0.07 -0.61 -0.55 8.29 7.95 1ds5B1 TYR 323 HA -0.21 -0.01 0.32 -0.75 4.56 3.91 1ds5B1 TYR 323 HB2 -0.53 -0.04 -0.08 -0.04 3.06 2.37 1ds5B1 TYR 323 HB3 -1.32 0.07 0.01 -0.04 2.98 1.70 1ds5B1 TYR 323 HD2 -1.25 -0.05 -0.07 -0.04 7.15 5.73 1ds5B1 TYR 323 HE2 -0.17 0.05 -0.00 -0.04 6.85 6.68 1ds5B1 PHE 324 H -0.12 0.54 -0.15 -0.55 8.34 8.05 1ds5B1 PHE 324 HA -0.26 0.05 0.40 -0.75 4.62 4.05 1ds5B1 PHE 324 HB2 -0.01 0.15 -0.13 -0.04 3.15 3.11 1ds5B1 PHE 324 HB3 -0.26 -0.07 0.03 -0.04 3.06 2.72 1ds5B1 PHE 324 HD2 -0.09 0.03 0.03 -0.04 7.28 7.21 1ds5B1 PHE 324 HE2 -0.81 0.07 0.02 -0.04 7.38 6.63 1ds5B1 PHE 324 HZ -0.64 -0.02 -0.14 -0.04 7.32 6.48 1ds5B1 GLN 325 H -0.02 0.31 -0.48 -0.55 8.47 7.73 1ds5B1 GLN 325 HA -0.01 0.07 0.18 -0.75 4.36 3.84 1ds5B1 GLN 325 HB2 -0.02 -0.01 -0.03 -0.04 2.15 2.04 1ds5B1 GLN 325 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1ds5B1 GLN 325 HG2 -0.04 0.52 0.11 -0.04 2.40 2.95 1ds5B1 GLN 325 HG3 -0.06 -0.51 0.07 -0.04 2.39 1.86 1ds5B1 GLN 325 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1ds5B1 GLN 325 HE22 -0.03 0.05 0.03 -0.04 7.69 7.70 1ds5B1 GLN 326 H -0.08 0.20 -0.23 -0.55 8.47 7.82 1ds5B1 GLN 326 HA -0.03 0.04 0.30 -0.75 4.36 3.92 1ds5B1 GLN 326 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 1ds5B1 GLN 326 HB3 0.09 -0.04 0.09 -0.04 2.02 2.12 1ds5B1 GLN 326 HG2 0.06 0.00 -0.15 -0.04 2.40 2.28 1ds5B1 GLN 326 HG3 -0.04 0.00 0.04 -0.04 2.39 2.36 1ds5B1 GLN 326 HE21 -0.17 -0.01 0.00 -0.04 6.97 6.74 1ds5B1 GLN 326 HE22 -0.22 0.01 -0.01 -0.04 7.69 7.43 1ds5B1 VAL 327 H -0.07 0.10 -0.13 -0.55 8.24 7.59 1ds5B1 VAL 327 HA 0.11 -0.01 0.33 -0.75 4.13 3.81 1ds5B1 VAL 327 HB -0.23 0.08 0.10 -0.04 2.12 2.03 1ds5B1 VAL 327 HG13 -0.19 0.01 -0.26 -0.04 0.97 0.49 1ds5B1 VAL 327 HG23 -0.33 -0.01 -0.09 -0.04 0.95 0.48 1ds5B1 ARG 328 H -0.28 0.78 -0.08 -0.55 8.46 8.32 1ds5B1 ARG 328 HA -0.38 -0.02 0.32 -0.75 4.34 3.50 1ds5B1 ARG 328 HB2 -0.25 0.01 -0.07 -0.04 1.90 1.55 1ds5B1 ARG 328 HB3 -0.08 0.04 -0.07 -0.04 1.80 1.65 1ds5B1 ARG 328 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.62 1ds5B1 ARG 328 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1ds5B1 ARG 328 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 1ds5B1 ARG 328 HD3 0.10 0.01 0.02 -0.04 3.22 3.31 1ds5B1 ALA 329 H -0.07 0.51 -0.59 -0.55 8.40 7.70 1ds5B1 ALA 329 HA -0.03 -0.03 0.45 -0.75 4.34 3.97 1ds5B1 ALA 329 HB3 -0.03 0.02 0.17 -0.04 1.41 1.53 1ds5B1 ALA 330 H -0.03 0.37 0.12 -0.55 8.40 8.33 1ds5B1 ALA 330 HA -0.03 -0.06 0.31 -0.75 4.34 3.80 1ds5B1 ALA 330 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1ds5B1 GLU 331 H -0.02 0.27 -0.59 -0.55 8.60 7.71 1ds5B1 GLU 331 HA 0.02 0.06 0.65 -0.75 4.29 4.27 1ds5B1 GLU 331 HB2 0.03 0.06 0.07 -0.04 2.09 2.20 1ds5B1 GLU 331 HB3 0.05 -0.05 0.00 -0.04 1.99 1.96 1ds5B1 GLU 331 HG2 0.10 -0.04 -0.06 -0.04 2.34 2.30 1ds5B1 GLU 331 HG3 -0.01 0.09 -0.06 -0.04 2.34 2.32 1ds5B1 ASN 332 H -0.01 0.32 0.11 -0.55 8.53 8.41 1ds5B1 ASN 332 HA 0.01 -0.04 0.43 -0.75 4.76 4.40 1ds5B1 ASN 332 HB2 0.00 -0.09 0.14 -0.04 2.88 2.89 1ds5B1 ASN 332 HB3 -0.01 0.16 0.32 -0.04 2.79 3.21 1ds5B1 ASN 332 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 1ds5B1 ASN 332 HD22 -0.02 0.06 0.17 -0.04 7.74 7.91 1ds5B1 SER 333 H -0.01 0.38 -0.15 -0.55 8.46 8.14 1ds5B1 SER 333 HA -0.02 -0.01 0.04 -0.75 4.49 3.74 1ds5B1 SER 333 HB2 -0.01 0.20 -0.32 -0.04 3.95 3.78 1ds5B1 SER 333 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.86