============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 20 1.040 -8.729 -1.165 4.566 -99.200 -91.000 TRP6 20 1.020 -8.614 1.081 5.316 -99.200 -91.000 TYR 39 0.840 -6.554 -1.892 -12.209 -99.200 -91.000 HIS 41 0.900 0.987 -3.470 -7.722 -99.200 -91.000 HIS 46 0.900 -4.447 -13.008 8.007 -99.200 -91.000 TYR 48 0.840 -5.821 -4.514 3.399 -99.200 -91.000 PHE 73 1.000 5.546 -7.302 -7.904 -99.200 -91.000 TRP 79 1.040 -2.777 -7.135 12.256 -99.200 -91.000 TRP6 79 1.020 -2.679 -4.975 11.223 -99.200 -91.000 TYR 82 0.840 -0.016 -13.048 12.913 -99.200 -91.000 HIS 83 0.900 5.525 -6.074 13.499 -99.200 -91.000 TYR 103 0.840 5.723 -16.884 -7.240 -99.200 -91.000 TYR 107 0.840 4.472 -11.258 4.147 -99.200 -91.000 HIS 110 0.900 -1.038 -4.006 6.671 -99.200 -91.000 TRP 111 1.040 0.065 -0.515 10.251 -99.200 -91.000 TRP6 111 1.020 -0.081 1.847 9.899 -99.200 -91.000 PHE 115 1.000 -1.900 -5.699 17.092 -99.200 -91.000 PHE 121 1.000 -7.416 -9.659 11.889 -99.200 -91.000 PHE 122 1.000 -6.389 -2.519 14.611 -99.200 -91.000 TRP 141 1.040 15.280 -6.026 7.254 -99.200 -91.000 TRP6 141 1.020 13.695 -5.959 5.483 -99.200 -91.000 PHE 161 1.000 8.977 0.519 9.057 -99.200 -91.000 HIS 163 0.900 14.113 11.031 9.215 -99.200 -91.000 TYR 177 0.840 17.844 -11.376 0.771 -99.200 -91.000 HIS 187 0.900 -3.757 12.387 0.969 -99.200 -91.000 TYR 189 0.840 -6.033 18.464 -0.033 -99.200 -91.000 TYR 198 0.840 16.153 8.434 4.282 -99.200 -91.000 TYR 209 0.840 -1.255 3.896 3.192 -99.200 -91.000 TRP 219 1.040 -10.005 7.257 10.157 -99.200 -91.000 TRP6 219 1.020 -9.046 5.069 9.750 -99.200 -91.000 HIS 240 0.900 -4.924 17.834 -18.413 -99.200 -91.000 PHE 251 1.000 -0.026 14.815 -7.155 -99.200 -91.000 PHE 273 1.000 -4.700 -0.881 -16.322 -99.200 -91.000 PHE 276 1.000 -1.293 3.375 -17.659 -99.200 -91.000 PHE 278 1.000 -4.679 12.186 -17.362 -99.200 -91.000 TYR 291 0.840 -4.288 22.924 -4.725 -99.200 -91.000 TRP 295 1.040 -6.297 15.833 6.507 -99.200 -91.000 TRP6 295 1.020 -7.027 14.724 4.548 -99.200 -91.000 HIS 306 0.900 4.673 0.409 19.418 -99.200 -91.000 TYR 309 0.840 1.682 5.142 16.491 -99.200 -91.000 PHE 311 1.000 1.768 7.568 10.447 -99.200 -91.000 HIS 312 0.900 4.546 10.041 18.149 -99.200 -91.000 PHE 315 1.000 13.345 13.523 6.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieiA1 ALA 1 HA -0.05 -0.06 0.19 -0.75 4.34 3.67 1ieiA1 ALA 1 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 1ieiA1 SER 2 H -0.11 0.08 0.05 -0.55 8.46 7.93 1ieiA1 SER 2 HA -0.08 0.15 0.55 -0.75 4.49 4.35 1ieiA1 SER 2 HB2 -0.29 0.01 0.16 -0.04 3.95 3.79 1ieiA1 SER 2 HB3 -0.14 0.02 0.16 -0.04 3.93 3.93 1ieiA1 ARG 3 H -0.03 0.33 -0.45 -0.55 8.46 7.76 1ieiA1 ARG 3 HA -0.03 0.23 1.05 -0.75 4.34 4.83 1ieiA1 ARG 3 HB2 -0.03 -0.17 -0.47 -0.04 1.90 1.20 1ieiA1 ARG 3 HB3 -0.02 0.01 -0.21 -0.04 1.80 1.54 1ieiA1 ARG 3 HG2 -0.03 -0.02 -0.73 -0.04 1.67 0.85 1ieiA1 ARG 3 HG3 -0.01 0.02 -0.36 -0.04 1.67 1.28 1ieiA1 ARG 3 HD2 0.03 0.09 -0.19 -0.04 3.22 3.11 1ieiA1 ARG 3 HD3 0.00 -0.06 -0.16 -0.04 3.22 2.96 1ieiA1 LEU 4 H -0.05 0.39 0.15 -0.55 8.37 8.32 1ieiA1 LEU 4 HA -0.03 0.12 0.67 -0.75 4.35 4.36 1ieiA1 LEU 4 HB2 -0.05 0.03 -0.01 -0.04 1.64 1.56 1ieiA1 LEU 4 HB3 -0.04 0.01 -0.10 -0.04 1.64 1.47 1ieiA1 LEU 4 HG -0.03 -0.03 -0.13 -0.04 1.64 1.42 1ieiA1 LEU 4 HD13 -0.02 0.01 -0.26 -0.04 0.93 0.62 1ieiA1 LEU 4 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1ieiA1 LEU 5 H -0.02 0.14 0.12 -0.55 8.37 8.07 1ieiA1 LEU 5 HA -0.00 0.20 0.59 -0.75 4.35 4.39 1ieiA1 LEU 5 HB2 -0.01 0.00 0.12 -0.04 1.64 1.72 1ieiA1 LEU 5 HB3 -0.01 -0.03 0.17 -0.04 1.64 1.74 1ieiA1 LEU 5 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 1ieiA1 LEU 5 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1ieiA1 LEU 5 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 1ieiA1 LEU 6 H 0.02 0.75 0.21 -0.55 8.37 8.79 1ieiA1 LEU 6 HA 0.01 0.13 0.68 -0.75 4.35 4.42 1ieiA1 LEU 6 HB2 0.06 0.27 0.08 -0.04 1.64 2.01 1ieiA1 LEU 6 HB3 0.06 -0.37 -0.03 -0.04 1.64 1.26 1ieiA1 LEU 6 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 1ieiA1 LEU 6 HD13 0.08 0.01 -0.25 -0.04 0.93 0.73 1ieiA1 LEU 6 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 1ieiA1 ASN 7 H 0.03 0.21 0.22 -0.55 8.53 8.44 1ieiA1 ASN 7 HA 0.03 0.13 0.56 -0.75 4.76 4.72 1ieiA1 ASN 7 HB2 0.05 -0.01 0.15 -0.04 2.88 3.03 1ieiA1 ASN 7 HB3 0.03 0.08 0.17 -0.04 2.79 3.03 1ieiA1 ASN 7 HD21 0.10 0.13 -0.01 -0.04 7.03 7.22 1ieiA1 ASN 7 HD22 0.07 0.01 -0.25 -0.04 7.74 7.53 1ieiA1 ASN 8 H 0.05 -0.01 -0.44 -0.55 8.53 7.58 1ieiA1 ASN 8 HA 0.05 0.24 0.90 -0.75 4.76 5.20 1ieiA1 ASN 8 HB2 0.02 0.10 0.24 -0.04 2.88 3.20 1ieiA1 ASN 8 HB3 0.04 -0.07 0.11 -0.04 2.79 2.83 1ieiA1 ASN 8 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.95 1ieiA1 ASN 8 HD22 -0.01 0.47 0.24 -0.04 7.74 8.40 1ieiA1 GLY 9 H 0.03 0.33 -0.61 -0.55 8.43 7.63 1ieiA1 GLY 9 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1ieiA1 GLY 9 HA3 0.02 0.05 0.49 -0.51 4.01 4.05 1ieiA1 ALA 10 H 0.05 -0.12 -0.62 -0.55 8.40 7.17 1ieiA1 ALA 10 HA 0.05 0.29 0.76 -0.75 4.34 4.69 1ieiA1 ALA 10 HB3 0.11 -0.00 -0.00 -0.04 1.41 1.47 1ieiA1 LYS 11 H 0.14 0.20 0.08 -0.55 8.42 8.28 1ieiA1 LYS 11 HA 0.02 0.40 1.22 -0.75 4.32 5.20 1ieiA1 LYS 11 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 1ieiA1 LYS 11 HB3 0.03 0.01 -0.10 -0.04 1.79 1.69 1ieiA1 LYS 11 HG2 0.00 0.10 -0.27 -0.04 1.46 1.26 1ieiA1 LYS 11 HG3 0.02 0.02 -0.36 -0.04 1.46 1.11 1ieiA1 LYS 11 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1ieiA1 LYS 11 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 1ieiA1 LYS 11 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.89 1ieiA1 LYS 11 HE3 0.00 0.01 -0.11 -0.04 2.99 2.86 1ieiA1 MET 12 H -0.09 0.63 0.17 -0.55 8.47 8.64 1ieiA1 MET 12 HA -0.74 0.16 0.64 -0.75 4.52 3.83 1ieiA1 MET 12 HB2 -0.55 -0.06 -0.13 -0.04 2.15 1.37 1ieiA1 MET 12 HB3 -0.21 0.02 -0.01 -0.04 2.03 1.79 1ieiA1 MET 12 HG2 -0.25 0.06 -0.50 -0.04 2.63 1.90 1ieiA1 MET 12 HG3 -0.83 0.02 -0.17 -0.04 2.56 1.55 1ieiA1 MET 12 HE3 -0.55 -0.01 -0.20 -0.04 2.10 1.30 1ieiA1 PRO 13 HA -0.00 0.35 0.74 -0.51 4.44 5.03 1ieiA1 PRO 13 HB2 0.21 -0.05 0.04 -0.04 2.28 2.43 1ieiA1 PRO 13 HB3 0.10 0.08 0.17 -0.04 2.02 2.33 1ieiA1 PRO 13 HG2 0.14 -0.04 -0.07 -0.04 2.03 2.02 1ieiA1 PRO 13 HG3 0.07 0.15 0.01 -0.04 2.03 2.22 1ieiA1 PRO 13 HD2 -0.56 0.01 0.12 -0.04 3.68 3.21 1ieiA1 PRO 13 HD3 -0.30 0.26 0.23 -0.04 3.65 3.80 1ieiA1 ILE 14 H 0.05 0.59 0.19 -0.55 8.25 8.53 1ieiA1 ILE 14 HA 0.07 0.07 0.47 -0.75 4.18 4.04 1ieiA1 ILE 14 HB 0.03 -0.03 -0.15 -0.04 1.89 1.69 1ieiA1 ILE 14 HG12 0.04 -0.10 0.23 -0.04 1.49 1.61 1ieiA1 ILE 14 HG13 0.02 0.05 0.11 -0.04 1.21 1.35 1ieiA1 ILE 14 HG23 0.12 0.03 0.02 -0.04 0.93 1.06 1ieiA1 ILE 14 HD13 0.02 0.01 0.07 -0.04 0.88 0.94 1ieiA1 LEU 15 H 0.20 0.16 -0.49 -0.55 8.37 7.69 1ieiA1 LEU 15 HA 0.09 0.18 0.85 -0.75 4.35 4.71 1ieiA1 LEU 15 HB2 0.25 -0.04 0.01 -0.04 1.64 1.81 1ieiA1 LEU 15 HB3 0.24 -0.02 -0.00 -0.04 1.64 1.83 1ieiA1 LEU 15 HG 0.04 0.01 -0.13 -0.04 1.64 1.52 1ieiA1 LEU 15 HD13 -0.20 -0.00 -0.03 -0.04 0.93 0.66 1ieiA1 LEU 15 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 1ieiA1 GLY 16 H -0.05 0.65 0.25 -0.55 8.43 8.73 1ieiA1 GLY 16 HA2 0.30 0.19 0.68 -0.51 4.01 4.67 1ieiA1 GLY 16 HA3 -0.43 -0.02 0.22 -0.51 4.01 3.27 1ieiA1 LEU 17 H 0.11 0.39 0.24 -0.55 8.37 8.56 1ieiA1 LEU 17 HA 0.01 0.31 0.82 -0.75 4.35 4.74 1ieiA1 LEU 17 HB2 -0.83 -0.02 0.10 -0.04 1.64 0.85 1ieiA1 LEU 17 HB3 -0.28 0.00 0.22 -0.04 1.64 1.54 1ieiA1 LEU 17 HG -0.14 0.21 0.04 -0.04 1.64 1.72 1ieiA1 LEU 17 HD13 -0.37 -0.03 -0.04 -0.04 0.93 0.44 1ieiA1 LEU 17 HD23 -0.09 -0.06 -0.11 -0.04 0.89 0.59 1ieiA1 GLY 18 H 0.05 0.39 -0.07 -0.55 8.43 8.25 1ieiA1 GLY 18 HA2 0.09 0.01 0.74 -0.51 4.01 4.34 1ieiA1 GLY 18 HA3 0.07 0.02 0.13 -0.51 4.01 3.73 1ieiA1 THR 19 H 0.10 0.09 0.23 -0.55 8.28 8.15 1ieiA1 THR 19 HA -0.01 0.19 0.70 -0.75 4.39 4.52 1ieiA1 THR 19 HB 0.09 -0.09 0.11 -0.04 4.32 4.38 1ieiA1 THR 19 HG23 0.05 0.04 -0.20 -0.04 1.22 1.07 1ieiA1 TRP 20 H -0.05 0.04 0.12 -0.55 7.97 7.54 1ieiA1 TRP 20 HA -0.83 0.02 0.79 -0.75 4.62 3.85 1ieiA1 TRP 20 HB2 -1.03 -0.00 0.10 -0.04 3.23 2.26 1ieiA1 TRP 20 HB3 -0.31 0.01 0.09 -0.04 3.23 2.99 1ieiA1 TRP 20 HD1 -0.59 -0.06 0.09 -0.04 7.22 6.62 1ieiA1 TRP 20 HE1 -0.03 0.05 -0.04 -0.04 10.20 10.14 1ieiA1 TRP 20 HE3 -0.04 -0.04 -0.06 -0.04 7.59 7.40 1ieiA1 TRP 20 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.44 1ieiA1 TRP 20 HZ3 0.03 0.02 -0.07 -0.04 7.13 7.07 1ieiA1 TRP 20 HH2 -0.35 0.03 -0.03 -0.04 7.19 6.79 1ieiA1 LYS 21 H -0.39 0.16 0.11 -0.55 8.42 7.75 1ieiA1 LYS 21 HA -0.45 0.03 0.24 -0.75 4.32 3.39 1ieiA1 LYS 21 HB2 -0.62 0.19 0.19 -0.04 1.87 1.59 1ieiA1 LYS 21 HB3 -0.36 -0.02 0.12 -0.04 1.79 1.49 1ieiA1 LYS 21 HG2 -0.54 0.12 0.03 -0.04 1.46 1.03 1ieiA1 LYS 21 HG3 -0.50 -0.01 0.07 -0.04 1.46 0.98 1ieiA1 LYS 21 HD2 -1.14 0.03 -0.03 -0.04 1.69 0.50 1ieiA1 LYS 21 HD3 -2.61 -0.16 -0.27 -0.04 1.68 -1.39 1ieiA1 LYS 21 HE2 -0.91 0.07 -0.59 -0.04 2.99 1.52 1ieiA1 LYS 21 HE3 -2.44 -0.04 -0.19 -0.04 2.99 0.27 1ieiA1 SER 22 H -0.13 0.24 -0.18 -0.55 8.46 7.83 1ieiA1 SER 22 HA -0.09 0.17 0.10 -0.75 4.49 3.91 1ieiA1 SER 22 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.93 1ieiA1 SER 22 HB3 -0.05 0.01 -0.14 -0.04 3.93 3.71 1ieiA1 PRO 23 HA -0.00 0.16 0.17 -0.51 4.44 4.26 1ieiA1 PRO 23 HB2 -0.02 -0.16 0.12 -0.04 2.28 2.18 1ieiA1 PRO 23 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1ieiA1 PRO 23 HG2 -0.04 0.02 0.11 -0.04 2.03 2.08 1ieiA1 PRO 23 HG3 -0.05 0.15 0.13 -0.04 2.03 2.22 1ieiA1 PRO 23 HD2 -0.05 -0.01 0.17 -0.04 3.68 3.74 1ieiA1 PRO 23 HD3 -0.08 0.32 0.33 -0.04 3.65 4.18 1ieiA1 PRO 24 HA 0.02 0.04 0.62 -0.51 4.44 4.61 1ieiA1 PRO 24 HB2 0.02 0.01 0.11 -0.04 2.28 2.38 1ieiA1 PRO 24 HB3 0.03 0.03 0.17 -0.04 2.02 2.20 1ieiA1 PRO 24 HG2 0.04 0.09 0.13 -0.04 2.03 2.25 1ieiA1 PRO 24 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 1ieiA1 PRO 24 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1ieiA1 PRO 24 HD3 0.03 0.20 0.14 -0.04 3.65 3.98 1ieiA1 GLY 25 H 0.00 0.09 -0.25 -0.55 8.43 7.73 1ieiA1 GLY 25 HA2 0.00 0.09 0.53 -0.51 4.01 4.11 1ieiA1 GLY 25 HA3 -0.00 0.03 0.26 -0.51 4.01 3.79 1ieiA1 GLN 26 H -0.01 0.41 -0.16 -0.55 8.47 8.17 1ieiA1 GLN 26 HA -0.01 0.18 0.98 -0.75 4.36 4.76 1ieiA1 GLN 26 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 1ieiA1 GLN 26 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 1ieiA1 GLN 26 HG2 -0.03 0.04 0.05 -0.04 2.40 2.43 1ieiA1 GLN 26 HG3 -0.02 0.06 -0.05 -0.04 2.39 2.34 1ieiA1 GLN 26 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1ieiA1 GLN 26 HE22 -0.02 -0.00 -0.14 -0.04 7.69 7.49 1ieiA1 VAL 27 H -0.00 0.25 -0.20 -0.55 8.24 7.74 1ieiA1 VAL 27 HA -0.02 0.15 0.53 -0.75 4.13 4.03 1ieiA1 VAL 27 HB -0.00 0.19 -0.17 -0.04 2.12 2.10 1ieiA1 VAL 27 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1ieiA1 VAL 27 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 1ieiA1 THR 28 H -0.00 0.18 -0.02 -0.55 8.28 7.89 1ieiA1 THR 28 HA -0.01 0.13 0.74 -0.75 4.39 4.49 1ieiA1 THR 28 HB -0.00 -0.06 0.10 -0.04 4.32 4.32 1ieiA1 THR 28 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.11 1ieiA1 GLU 29 H -0.01 0.15 -0.16 -0.55 8.60 8.04 1ieiA1 GLU 29 HA -0.01 0.05 0.51 -0.75 4.29 4.09 1ieiA1 GLU 29 HB2 -0.01 0.09 0.06 -0.04 2.09 2.19 1ieiA1 GLU 29 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1ieiA1 GLU 29 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 1ieiA1 GLU 29 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1ieiA1 ALA 30 H -0.03 0.17 -0.55 -0.55 8.40 7.44 1ieiA1 ALA 30 HA -0.05 -0.02 -0.10 -0.75 4.34 3.42 1ieiA1 ALA 30 HB3 -0.05 0.06 0.11 -0.04 1.41 1.49 1ieiA1 VAL 31 H -0.04 0.46 -0.01 -0.55 8.24 8.10 1ieiA1 VAL 31 HA -0.10 0.03 0.55 -0.75 4.13 3.85 1ieiA1 VAL 31 HB -0.02 0.13 0.27 -0.04 2.12 2.45 1ieiA1 VAL 31 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 1ieiA1 VAL 31 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.94 1ieiA1 LYS 32 H -0.03 0.70 -0.01 -0.55 8.42 8.53 1ieiA1 LYS 32 HA -0.02 0.02 0.30 -0.75 4.32 3.87 1ieiA1 LYS 32 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.85 1ieiA1 LYS 32 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.67 1ieiA1 LYS 32 HG2 -0.01 0.06 0.00 -0.04 1.46 1.47 1ieiA1 LYS 32 HG3 -0.01 0.09 0.09 -0.04 1.46 1.58 1ieiA1 LYS 32 HD2 -0.01 -0.07 -0.14 -0.04 1.69 1.44 1ieiA1 LYS 32 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.58 1ieiA1 LYS 32 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 1ieiA1 LYS 32 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.82 1ieiA1 VAL 33 H -0.03 0.60 -0.09 -0.55 8.24 8.17 1ieiA1 VAL 33 HA -0.01 0.03 0.80 -0.75 4.13 4.19 1ieiA1 VAL 33 HB -0.03 0.21 0.09 -0.04 2.12 2.36 1ieiA1 VAL 33 HG13 -0.00 -0.04 -0.14 -0.04 0.97 0.75 1ieiA1 VAL 33 HG23 -0.00 -0.03 0.04 -0.04 0.95 0.92 1ieiA1 ALA 34 H -0.10 0.43 -0.15 -0.55 8.40 8.03 1ieiA1 ALA 34 HA -0.10 -0.00 0.50 -0.75 4.34 3.99 1ieiA1 ALA 34 HB3 -0.47 0.01 0.13 -0.04 1.41 1.04 1ieiA1 ILE 35 H -0.06 0.56 -0.02 -0.55 8.25 8.18 1ieiA1 ILE 35 HA -0.01 0.15 0.54 -0.75 4.18 4.10 1ieiA1 ILE 35 HB -0.01 0.01 0.06 -0.04 1.89 1.90 1ieiA1 ILE 35 HG12 0.01 0.10 -0.04 -0.04 1.49 1.52 1ieiA1 ILE 35 HG13 -0.03 0.01 -0.00 -0.04 1.21 1.14 1ieiA1 ILE 35 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1ieiA1 ILE 35 HD13 -0.00 -0.04 -0.13 -0.04 0.88 0.66 1ieiA1 ASP 36 H -0.01 0.57 -0.11 -0.55 8.40 8.29 1ieiA1 ASP 36 HA 0.01 0.05 0.30 -0.75 4.63 4.23 1ieiA1 ASP 36 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1ieiA1 ASP 36 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 1ieiA1 VAL 37 H 0.00 0.45 -0.26 -0.55 8.24 7.88 1ieiA1 VAL 37 HA 0.04 0.00 0.57 -0.75 4.13 3.99 1ieiA1 VAL 37 HB 0.03 0.10 0.17 -0.04 2.12 2.38 1ieiA1 VAL 37 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 1ieiA1 VAL 37 HG23 0.08 -0.05 0.01 -0.04 0.95 0.95 1ieiA1 GLY 38 H -0.09 0.54 -0.10 -0.55 8.43 8.24 1ieiA1 GLY 38 HA2 -0.03 0.00 0.27 -0.51 4.01 3.74 1ieiA1 GLY 38 HA3 -0.17 0.19 1.10 -0.51 4.01 4.62 1ieiA1 TYR 39 H -0.20 0.22 0.05 -0.55 8.29 7.81 1ieiA1 TYR 39 HA -0.21 0.08 0.77 -0.75 4.56 4.45 1ieiA1 TYR 39 HB2 -0.12 -0.06 0.02 -0.04 3.06 2.85 1ieiA1 TYR 39 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.96 1ieiA1 TYR 39 HD2 -0.24 0.03 0.01 -0.04 7.15 6.91 1ieiA1 TYR 39 HE2 0.02 0.04 -0.24 -0.04 6.85 6.62 1ieiA1 ARG 40 H 0.19 0.19 0.29 -0.55 8.46 8.57 1ieiA1 ARG 40 HA 0.11 0.29 1.10 -0.75 4.34 5.08 1ieiA1 ARG 40 HB2 0.14 -0.01 0.13 -0.04 1.90 2.11 1ieiA1 ARG 40 HB3 0.14 0.12 0.17 -0.04 1.80 2.19 1ieiA1 ARG 40 HG2 0.08 0.04 -0.07 -0.04 1.67 1.68 1ieiA1 ARG 40 HG3 0.07 -0.08 -0.10 -0.04 1.67 1.52 1ieiA1 ARG 40 HD2 0.06 0.03 -0.50 -0.04 3.22 2.77 1ieiA1 ARG 40 HD3 0.08 0.01 0.01 -0.04 3.22 3.28 1ieiA1 HIS 41 H 0.32 0.14 0.07 -0.55 8.41 8.39 1ieiA1 HIS 41 HA 0.19 0.28 0.85 -0.75 4.63 5.20 1ieiA1 HIS 41 HB2 0.10 0.02 0.02 -0.04 3.26 3.37 1ieiA1 HIS 41 HB3 0.17 0.19 0.13 -0.04 3.20 3.65 1ieiA1 HIS 41 HD2 -0.01 0.38 -0.32 -0.04 6.97 6.98 1ieiA1 HIS 41 HE1 0.08 -0.08 -0.32 -0.04 7.75 7.38 1ieiA1 ILE 42 H 0.42 0.56 0.32 -0.55 8.25 8.99 1ieiA1 ILE 42 HA 0.08 0.23 1.04 -0.75 4.18 4.77 1ieiA1 ILE 42 HB 0.10 -0.11 -0.14 -0.04 1.89 1.70 1ieiA1 ILE 42 HG12 0.09 0.07 -0.30 -0.04 1.49 1.31 1ieiA1 ILE 42 HG13 0.15 0.01 0.03 -0.04 1.21 1.36 1ieiA1 ILE 42 HG23 0.01 0.17 0.02 -0.04 0.93 1.09 1ieiA1 ILE 42 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.77 1ieiA1 ASP 43 H 0.08 0.50 -0.09 -0.55 8.40 8.34 1ieiA1 ASP 43 HA 0.17 0.23 1.10 -0.75 4.63 5.39 1ieiA1 ASP 43 HB2 0.19 0.05 -0.16 -0.04 2.71 2.74 1ieiA1 ASP 43 HB3 0.13 -0.05 0.01 -0.04 2.70 2.76 1ieiA1 CYS 44 H 0.13 0.68 0.19 -0.55 8.50 8.95 1ieiA1 CYS 44 HA 0.27 0.08 0.80 -0.75 4.58 4.98 1ieiA1 CYS 44 HB2 0.07 0.05 0.05 -0.04 2.97 3.11 1ieiA1 CYS 44 HB3 0.10 -0.18 0.14 -0.04 2.97 2.98 1ieiA1 ALA 45 H 0.01 0.19 0.21 -0.55 8.40 8.27 1ieiA1 ALA 45 HA -0.16 -0.03 0.40 -0.75 4.34 3.80 1ieiA1 ALA 45 HB3 -0.97 0.05 0.07 -0.04 1.41 0.51 1ieiA1 HIS 46 H 0.11 0.35 0.25 -0.55 8.41 8.58 1ieiA1 HIS 46 HA 0.06 0.09 0.60 -0.75 4.63 4.62 1ieiA1 HIS 46 HB2 0.14 0.10 0.19 -0.04 3.26 3.64 1ieiA1 HIS 46 HB3 0.21 -0.05 0.21 -0.04 3.20 3.53 1ieiA1 HIS 46 HD2 0.55 -0.05 -0.07 -0.04 6.97 7.35 1ieiA1 HIS 46 HE1 0.16 0.04 0.00 -0.04 7.75 7.91 1ieiA1 VAL 47 H -0.23 0.05 -0.07 -0.55 8.24 7.44 1ieiA1 VAL 47 HA -1.08 0.23 0.85 -0.75 4.13 3.38 1ieiA1 VAL 47 HB -1.25 -0.06 0.12 -0.04 2.12 0.89 1ieiA1 VAL 47 HG13 -0.57 0.01 -0.08 -0.04 0.97 0.28 1ieiA1 VAL 47 HG23 -2.15 0.03 0.09 -0.04 0.95 -1.12 1ieiA1 TYR 48 H -0.18 0.11 -0.31 -0.55 8.29 7.36 1ieiA1 TYR 48 HA 0.12 0.08 0.25 -0.75 4.56 4.26 1ieiA1 TYR 48 HB2 0.06 0.03 0.14 -0.04 3.06 3.25 1ieiA1 TYR 48 HB3 0.13 0.12 0.08 -0.04 2.98 3.27 1ieiA1 TYR 48 HD2 0.06 0.01 -0.13 -0.04 7.15 7.05 1ieiA1 TYR 48 HE2 -0.14 0.11 -0.16 -0.04 6.85 6.62 1ieiA1 GLN 49 H -0.01 0.13 -0.83 -0.55 8.47 7.21 1ieiA1 GLN 49 HA 0.03 0.08 0.26 -0.75 4.36 3.98 1ieiA1 GLN 49 HB2 0.12 0.16 -0.01 -0.04 2.15 2.38 1ieiA1 GLN 49 HB3 0.10 -0.05 0.23 -0.04 2.02 2.26 1ieiA1 GLN 49 HG2 0.29 -0.05 0.09 -0.04 2.40 2.69 1ieiA1 GLN 49 HG3 0.17 0.27 -0.01 -0.04 2.39 2.78 1ieiA1 GLN 49 HE21 0.13 -0.02 0.03 -0.04 6.97 7.07 1ieiA1 GLN 49 HE22 0.12 -0.02 0.07 -0.04 7.69 7.81 1ieiA1 ASN 50 H 0.13 -0.06 -0.49 -0.55 8.53 7.58 1ieiA1 ASN 50 HA 0.07 0.24 1.00 -0.75 4.76 5.32 1ieiA1 ASN 50 HB2 0.06 -0.07 0.07 -0.04 2.88 2.89 1ieiA1 ASN 50 HB3 0.07 0.15 -0.07 -0.04 2.79 2.90 1ieiA1 ASN 50 HD21 0.09 0.34 0.14 -0.04 7.03 7.56 1ieiA1 ASN 50 HD22 0.04 0.25 0.08 -0.04 7.74 8.08 1ieiA1 GLU 51 H 0.11 0.10 0.05 -0.55 8.60 8.31 1ieiA1 GLU 51 HA 0.09 0.04 0.43 -0.75 4.29 4.10 1ieiA1 GLU 51 HB2 0.11 0.01 0.12 -0.04 2.09 2.29 1ieiA1 GLU 51 HB3 0.10 0.09 -0.03 -0.04 1.99 2.11 1ieiA1 GLU 51 HG2 0.08 0.08 0.01 -0.04 2.34 2.47 1ieiA1 GLU 51 HG3 0.09 -0.12 0.06 -0.04 2.34 2.33 1ieiA1 ASN 52 H 0.07 0.09 -0.25 -0.55 8.53 7.90 1ieiA1 ASN 52 HA 0.04 0.40 0.39 -0.75 4.76 4.84 1ieiA1 ASN 52 HB2 0.06 -0.04 0.10 -0.04 2.88 2.96 1ieiA1 ASN 52 HB3 0.05 -0.02 0.01 -0.04 2.79 2.79 1ieiA1 ASN 52 HD21 0.03 0.00 0.06 -0.04 7.03 7.08 1ieiA1 ASN 52 HD22 0.05 -0.02 0.10 -0.04 7.74 7.82 1ieiA1 GLU 53 H 0.05 0.41 -0.26 -0.55 8.60 8.25 1ieiA1 GLU 53 HA 0.02 0.24 1.36 -0.75 4.29 5.16 1ieiA1 GLU 53 HB2 0.03 0.02 0.20 -0.04 2.09 2.30 1ieiA1 GLU 53 HB3 0.02 -0.03 0.17 -0.04 1.99 2.10 1ieiA1 GLU 53 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1ieiA1 GLU 53 HG3 0.03 0.04 -0.58 -0.04 2.34 1.78 1ieiA1 VAL 54 H 0.04 0.36 -0.02 -0.55 8.24 8.07 1ieiA1 VAL 54 HA 0.02 0.06 0.53 -0.75 4.13 3.99 1ieiA1 VAL 54 HB 0.05 0.09 0.18 -0.04 2.12 2.40 1ieiA1 VAL 54 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 1ieiA1 VAL 54 HG23 0.07 -0.00 -0.09 -0.04 0.95 0.88 1ieiA1 GLY 55 H 0.03 0.70 -0.09 -0.55 8.43 8.52 1ieiA1 GLY 55 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 1ieiA1 GLY 55 HA3 0.01 0.23 0.31 -0.51 4.01 4.06 1ieiA1 VAL 56 H 0.01 0.38 -0.09 -0.55 8.24 7.99 1ieiA1 VAL 56 HA 0.00 0.01 0.09 -0.75 4.13 3.48 1ieiA1 VAL 56 HB 0.00 -0.03 0.15 -0.04 2.12 2.19 1ieiA1 VAL 56 HG13 0.01 0.02 0.18 -0.04 0.97 1.14 1ieiA1 VAL 56 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.80 1ieiA1 ALA 57 H 0.00 0.32 -0.63 -0.55 8.40 7.55 1ieiA1 ALA 57 HA -0.00 -0.01 0.50 -0.75 4.34 4.08 1ieiA1 ALA 57 HB3 -0.01 0.00 0.20 -0.04 1.41 1.57 1ieiA1 ILE 58 H -0.00 0.37 0.10 -0.55 8.25 8.17 1ieiA1 ILE 58 HA -0.00 -0.03 0.44 -0.75 4.18 3.83 1ieiA1 ILE 58 HB -0.01 0.17 0.19 -0.04 1.89 2.20 1ieiA1 ILE 58 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.41 1ieiA1 ILE 58 HG13 -0.00 -0.06 0.03 -0.04 1.21 1.14 1ieiA1 ILE 58 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1ieiA1 ILE 58 HD13 0.01 0.08 -0.14 -0.04 0.88 0.79 1ieiA1 GLN 59 H -0.01 0.71 -0.08 -0.55 8.47 8.54 1ieiA1 GLN 59 HA -0.01 -0.02 0.57 -0.75 4.36 4.15 1ieiA1 GLN 59 HB2 -0.01 0.08 0.04 -0.04 2.15 2.22 1ieiA1 GLN 59 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1ieiA1 GLN 59 HG2 -0.00 -0.02 -0.13 -0.04 2.40 2.20 1ieiA1 GLN 59 HG3 -0.00 -0.04 0.07 -0.04 2.39 2.37 1ieiA1 GLN 59 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1ieiA1 GLN 59 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1ieiA1 GLU 60 H -0.00 0.81 0.06 -0.55 8.60 8.92 1ieiA1 GLU 60 HA 0.00 0.03 0.99 -0.75 4.29 4.55 1ieiA1 GLU 60 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 1ieiA1 GLU 60 HB3 -0.00 0.04 0.10 -0.04 1.99 2.08 1ieiA1 GLU 60 HG2 0.00 -0.12 0.25 -0.04 2.34 2.43 1ieiA1 GLU 60 HG3 0.00 -0.01 0.09 -0.04 2.34 2.38 1ieiA1 LYS 61 H -0.00 0.51 -0.17 -0.55 8.42 8.21 1ieiA1 LYS 61 HA 0.00 0.14 1.02 -0.75 4.32 4.73 1ieiA1 LYS 61 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1ieiA1 LYS 61 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 1ieiA1 LYS 61 HG2 -0.00 0.40 -0.05 -0.04 1.46 1.76 1ieiA1 LYS 61 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.28 1ieiA1 LYS 61 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 1ieiA1 LYS 61 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.48 1ieiA1 LYS 61 HE2 -0.01 0.14 0.09 -0.04 2.99 3.18 1ieiA1 LYS 61 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ieiA1 LEU 62 H -0.00 0.61 0.09 -0.55 8.37 8.52 1ieiA1 LEU 62 HA 0.00 0.18 0.58 -0.75 4.35 4.36 1ieiA1 LEU 62 HB2 -0.00 0.21 0.33 -0.04 1.64 2.13 1ieiA1 LEU 62 HB3 0.00 -0.07 0.04 -0.04 1.64 1.58 1ieiA1 LEU 62 HG -0.01 0.17 -0.08 -0.04 1.64 1.68 1ieiA1 LEU 62 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 1ieiA1 LEU 62 HD23 -0.00 -0.05 -0.04 -0.04 0.89 0.76 1ieiA1 ARG 63 H 0.00 0.67 0.12 -0.55 8.46 8.70 1ieiA1 ARG 63 HA 0.00 0.08 0.40 -0.75 4.34 4.08 1ieiA1 ARG 63 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 1ieiA1 ARG 63 HB3 0.00 0.16 0.19 -0.04 1.80 2.10 1ieiA1 ARG 63 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1ieiA1 ARG 63 HG3 0.00 -0.05 0.01 -0.04 1.67 1.59 1ieiA1 ARG 63 HD2 0.00 0.06 -0.04 -0.04 3.22 3.20 1ieiA1 ARG 63 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.08 1ieiA1 GLU 64 H 0.00 0.30 -0.05 -0.55 8.60 8.30 1ieiA1 GLU 64 HA 0.00 -0.03 0.66 -0.75 4.29 4.17 1ieiA1 GLU 64 HB2 0.00 0.61 0.33 -0.04 2.09 2.98 1ieiA1 GLU 64 HB3 0.00 -0.06 -0.08 -0.04 1.99 1.81 1ieiA1 GLU 64 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 1ieiA1 GLU 64 HG3 0.00 -0.06 0.09 -0.04 2.34 2.33 1ieiA1 GLN 65 H 0.01 0.32 -0.44 -0.55 8.47 7.81 1ieiA1 GLN 65 HA 0.01 0.21 0.31 -0.75 4.36 4.13 1ieiA1 GLN 65 HB2 0.01 0.26 0.40 -0.04 2.15 2.78 1ieiA1 GLN 65 HB3 0.01 -0.08 0.13 -0.04 2.02 2.03 1ieiA1 GLN 65 HG2 0.01 -0.08 0.08 -0.04 2.40 2.37 1ieiA1 GLN 65 HG3 0.01 -0.04 0.17 -0.04 2.39 2.49 1ieiA1 GLN 65 HE21 0.01 -0.05 0.01 -0.04 6.97 6.89 1ieiA1 GLN 65 HE22 0.01 -0.05 0.02 -0.04 7.69 7.62 1ieiA1 VAL 66 H 0.01 0.43 0.20 -0.55 8.24 8.33 1ieiA1 VAL 66 HA 0.01 0.08 0.35 -0.75 4.13 3.82 1ieiA1 VAL 66 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 1ieiA1 VAL 66 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1ieiA1 VAL 66 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.91 1ieiA1 VAL 67 H 0.01 0.26 -0.19 -0.55 8.24 7.77 1ieiA1 VAL 67 HA 0.02 0.22 0.94 -0.75 4.13 4.56 1ieiA1 VAL 67 HB 0.02 0.06 -0.39 -0.04 2.12 1.77 1ieiA1 VAL 67 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.62 1ieiA1 VAL 67 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 1ieiA1 LYS 68 H 0.02 0.18 0.08 -0.55 8.42 8.15 1ieiA1 LYS 68 HA 0.02 0.32 1.25 -0.75 4.32 5.14 1ieiA1 LYS 68 HB2 0.02 0.01 0.10 -0.04 1.87 1.97 1ieiA1 LYS 68 HB3 0.02 -0.11 -0.04 -0.04 1.79 1.63 1ieiA1 LYS 68 HG2 0.02 0.10 -0.01 -0.04 1.46 1.52 1ieiA1 LYS 68 HG3 0.02 0.05 -0.09 -0.04 1.46 1.39 1ieiA1 LYS 68 HD2 0.02 -0.04 0.00 -0.04 1.69 1.62 1ieiA1 LYS 68 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1ieiA1 LYS 68 HE2 0.01 0.04 -0.02 -0.04 2.99 2.99 1ieiA1 LYS 68 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1ieiA1 ARG 69 H 0.02 0.20 0.10 -0.55 8.46 8.21 1ieiA1 ARG 69 HA -0.00 0.05 0.43 -0.75 4.34 4.07 1ieiA1 ARG 69 HB2 0.03 -0.00 0.16 -0.04 1.90 2.05 1ieiA1 ARG 69 HB3 0.08 0.05 -0.00 -0.04 1.80 1.88 1ieiA1 ARG 69 HG2 -0.04 0.01 0.05 -0.04 1.67 1.65 1ieiA1 ARG 69 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 1ieiA1 ARG 69 HD2 -0.20 -0.01 0.01 -0.04 3.22 2.98 1ieiA1 ARG 69 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 1ieiA1 GLU 70 H 0.05 0.02 -0.20 -0.55 8.60 7.92 1ieiA1 GLU 70 HA 0.08 0.05 0.44 -0.75 4.29 4.11 1ieiA1 GLU 70 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 1ieiA1 GLU 70 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1ieiA1 GLU 70 HG2 0.04 0.11 -0.23 -0.04 2.34 2.21 1ieiA1 GLU 70 HG3 0.02 -0.02 0.02 -0.04 2.34 2.33 1ieiA1 GLU 71 H 0.04 0.53 -0.20 -0.55 8.60 8.42 1ieiA1 GLU 71 HA 0.06 0.13 0.64 -0.75 4.29 4.37 1ieiA1 GLU 71 HB2 0.04 -0.04 0.11 -0.04 2.09 2.17 1ieiA1 GLU 71 HB3 0.06 0.01 0.06 -0.04 1.99 2.07 1ieiA1 GLU 71 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1ieiA1 GLU 71 HG3 0.04 -0.10 -0.07 -0.04 2.34 2.16 1ieiA1 LEU 72 H 0.04 0.22 -0.04 -0.55 8.37 8.05 1ieiA1 LEU 72 HA 0.10 0.26 0.91 -0.75 4.35 4.87 1ieiA1 LEU 72 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 1ieiA1 LEU 72 HB3 -0.01 -0.18 -0.05 -0.04 1.64 1.36 1ieiA1 LEU 72 HG 0.04 -0.05 -0.03 -0.04 1.64 1.56 1ieiA1 LEU 72 HD13 0.05 0.05 -0.06 -0.04 0.93 0.94 1ieiA1 LEU 72 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.68 1ieiA1 PHE 73 H 0.20 0.80 0.33 -0.55 8.34 9.12 1ieiA1 PHE 73 HA -0.01 0.06 0.28 -0.75 4.62 4.19 1ieiA1 PHE 73 HB2 -0.03 0.19 -0.03 -0.04 3.15 3.24 1ieiA1 PHE 73 HB3 -0.13 -0.13 0.18 -0.04 3.06 2.94 1ieiA1 PHE 73 HD2 -0.08 0.07 -0.21 -0.04 7.28 7.02 1ieiA1 PHE 73 HE2 -0.04 -0.07 -0.31 -0.04 7.38 6.92 1ieiA1 PHE 73 HZ -0.03 -0.02 -0.26 -0.04 7.32 6.96 1ieiA1 ILE 74 H -0.10 0.18 -0.03 -0.55 8.25 7.76 1ieiA1 ILE 74 HA 0.16 0.23 1.36 -0.75 4.18 5.18 1ieiA1 ILE 74 HB 0.04 0.03 0.11 -0.04 1.89 2.02 1ieiA1 ILE 74 HG12 -0.13 0.08 0.04 -0.04 1.49 1.44 1ieiA1 ILE 74 HG13 -0.02 -0.12 -0.40 -0.04 1.21 0.63 1ieiA1 ILE 74 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.84 1ieiA1 ILE 74 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 1ieiA1 VAL 75 H 0.22 0.57 0.32 -0.55 8.24 8.80 1ieiA1 VAL 75 HA 0.14 0.20 0.86 -0.75 4.13 4.57 1ieiA1 VAL 75 HB 0.24 0.03 0.18 -0.04 2.12 2.53 1ieiA1 VAL 75 HG13 0.13 0.02 -0.10 -0.04 0.97 0.98 1ieiA1 VAL 75 HG23 0.34 0.02 -0.22 -0.04 0.95 1.04 1ieiA1 SER 76 H 0.14 0.37 0.22 -0.55 8.46 8.63 1ieiA1 SER 76 HA 0.00 0.37 0.36 -0.75 4.49 4.46 1ieiA1 SER 76 HB2 0.09 0.05 -0.12 -0.04 3.95 3.93 1ieiA1 SER 76 HB3 0.22 0.04 -0.09 -0.04 3.93 4.06 1ieiA1 LYS 77 H -0.05 0.08 0.22 -0.55 8.42 8.12 1ieiA1 LYS 77 HA -0.58 0.17 1.18 -0.75 4.32 4.34 1ieiA1 LYS 77 HB2 -0.41 -0.14 -0.15 -0.04 1.87 1.13 1ieiA1 LYS 77 HB3 -0.43 0.12 -0.05 -0.04 1.79 1.38 1ieiA1 LYS 77 HG2 -0.40 -0.02 -0.41 -0.04 1.46 0.59 1ieiA1 LYS 77 HG3 -1.16 -0.09 -0.04 -0.04 1.46 0.12 1ieiA1 LYS 77 HD2 -1.10 0.04 -0.10 -0.04 1.69 0.48 1ieiA1 LYS 77 HD3 -0.42 0.01 -0.21 -0.04 1.68 1.02 1ieiA1 LYS 77 HE2 -0.15 0.04 -0.14 -0.04 2.99 2.69 1ieiA1 LYS 77 HE3 -0.17 0.02 -0.21 -0.04 2.99 2.59 1ieiA1 LEU 78 H -0.73 0.57 0.26 -0.55 8.37 7.93 1ieiA1 LEU 78 HA 0.16 0.00 0.64 -0.75 4.35 4.39 1ieiA1 LEU 78 HB2 -0.30 0.18 0.20 -0.04 1.64 1.69 1ieiA1 LEU 78 HB3 -0.02 -0.18 0.22 -0.04 1.64 1.62 1ieiA1 LEU 78 HG 0.12 -0.01 -0.01 -0.04 1.64 1.70 1ieiA1 LEU 78 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 1ieiA1 LEU 78 HD23 0.24 0.08 -0.05 -0.04 0.89 1.12 1ieiA1 TRP 79 H 0.53 0.16 0.12 -0.55 7.97 8.24 1ieiA1 TRP 79 HA 0.04 0.07 0.78 -0.75 4.62 4.76 1ieiA1 TRP 79 HB2 0.27 -0.04 0.14 -0.04 3.23 3.55 1ieiA1 TRP 79 HB3 0.25 0.05 0.04 -0.04 3.23 3.53 1ieiA1 TRP 79 HD1 0.05 0.06 0.03 -0.04 7.22 7.31 1ieiA1 TRP 79 HE1 0.05 0.55 0.19 -0.04 10.20 10.95 1ieiA1 TRP 79 HE3 0.11 -0.06 -0.02 -0.04 7.59 7.57 1ieiA1 TRP 79 HZ2 -1.11 0.13 0.07 -0.04 7.44 6.49 1ieiA1 TRP 79 HZ3 -0.66 0.04 -0.04 -0.04 7.13 6.44 1ieiA1 TRP 79 HH2 -0.29 0.05 -0.01 -0.04 7.19 6.89 1ieiA1 CYS 80 H -3.00 0.17 0.19 -0.55 8.50 5.31 1ieiA1 CYS 80 HA -1.12 0.17 0.50 -0.75 4.58 3.37 1ieiA1 CYS 80 HB2 -3.01 0.00 0.16 -0.04 2.97 0.08 1ieiA1 CYS 80 HB3 -2.07 -0.00 0.06 -0.04 2.97 0.91 1ieiA1 THR 81 H -1.17 0.06 -0.23 -0.55 8.28 6.39 1ieiA1 THR 81 HA -0.26 0.30 0.33 -0.75 4.39 4.00 1ieiA1 THR 81 HB -0.63 -0.01 -0.01 -0.04 4.32 3.62 1ieiA1 THR 81 HG23 0.35 0.03 -0.11 -0.04 1.22 1.45 1ieiA1 TYR 82 H -0.09 0.46 -0.46 -0.55 8.29 7.65 1ieiA1 TYR 82 HA 0.05 0.02 0.29 -0.75 4.56 4.17 1ieiA1 TYR 82 HB2 0.07 0.02 -0.04 -0.04 3.06 3.07 1ieiA1 TYR 82 HB3 0.06 -0.03 0.07 -0.04 2.98 3.05 1ieiA1 TYR 82 HD2 0.10 0.11 -0.08 -0.04 7.15 7.24 1ieiA1 TYR 82 HE2 0.24 -0.06 -0.05 -0.04 6.85 6.94 1ieiA1 HIS 83 H 0.10 0.31 -0.06 -0.55 8.41 8.21 1ieiA1 HIS 83 HA 0.04 0.15 0.58 -0.75 4.63 4.64 1ieiA1 HIS 83 HB2 -0.06 0.08 0.08 -0.04 3.26 3.32 1ieiA1 HIS 83 HB3 0.00 -0.11 -0.05 -0.04 3.20 3.00 1ieiA1 HIS 83 HD2 -0.01 -0.05 -0.30 -0.04 6.97 6.56 1ieiA1 HIS 83 HE1 -0.15 -0.10 -0.07 -0.04 7.75 7.38 1ieiA1 GLU 84 H 0.13 0.12 -0.20 -0.55 8.60 8.10 1ieiA1 GLU 84 HA 0.08 0.03 0.49 -0.75 4.29 4.13 1ieiA1 GLU 84 HB2 0.12 0.11 0.07 -0.04 2.09 2.34 1ieiA1 GLU 84 HB3 0.11 -0.28 0.06 -0.04 1.99 1.83 1ieiA1 GLU 84 HG2 0.08 0.06 -0.01 -0.04 2.34 2.42 1ieiA1 GLU 84 HG3 0.06 -0.04 -0.02 -0.04 2.34 2.29 1ieiA1 LYS 85 H 0.05 0.17 0.24 -0.55 8.42 8.33 1ieiA1 LYS 85 HA 0.04 0.09 0.26 -0.75 4.32 3.96 1ieiA1 LYS 85 HB2 0.02 -0.08 0.23 -0.04 1.87 1.99 1ieiA1 LYS 85 HB3 0.04 0.22 0.32 -0.04 1.79 2.32 1ieiA1 LYS 85 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 1ieiA1 LYS 85 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1ieiA1 LYS 85 HD2 0.03 -0.05 0.15 -0.04 1.69 1.78 1ieiA1 LYS 85 HD3 0.02 0.00 0.06 -0.04 1.68 1.72 1ieiA1 LYS 85 HE2 0.02 -0.05 0.05 -0.04 2.99 2.97 1ieiA1 LYS 85 HE3 0.03 0.24 0.20 -0.04 2.99 3.42 1ieiA1 GLY 86 H 0.04 0.05 -0.19 -0.55 8.43 7.79 1ieiA1 GLY 86 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1ieiA1 GLY 86 HA3 0.03 0.02 0.25 -0.51 4.01 3.80 1ieiA1 LEU 87 H 0.07 0.17 -0.33 -0.55 8.37 7.74 1ieiA1 LEU 87 HA 0.03 0.15 0.96 -0.75 4.35 4.73 1ieiA1 LEU 87 HB2 0.19 0.02 0.07 -0.04 1.64 1.88 1ieiA1 LEU 87 HB3 0.16 -0.03 0.12 -0.04 1.64 1.86 1ieiA1 LEU 87 HG 0.10 -0.11 -0.03 -0.04 1.64 1.56 1ieiA1 LEU 87 HD13 0.21 0.01 0.06 -0.04 0.93 1.17 1ieiA1 LEU 87 HD23 0.08 0.01 -0.09 -0.04 0.89 0.84 1ieiA1 VAL 88 H 0.05 0.36 -0.14 -0.55 8.24 7.97 1ieiA1 VAL 88 HA 0.07 0.09 0.39 -0.75 4.13 3.92 1ieiA1 VAL 88 HB 0.02 -0.06 0.13 -0.04 2.12 2.17 1ieiA1 VAL 88 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 1ieiA1 VAL 88 HG23 0.05 0.02 -0.03 -0.04 0.95 0.94 1ieiA1 LYS 89 H -0.01 0.23 -0.09 -0.55 8.42 8.00 1ieiA1 LYS 89 HA -0.06 0.01 0.44 -0.75 4.32 3.97 1ieiA1 LYS 89 HB2 -0.03 0.03 0.09 -0.04 1.87 1.91 1ieiA1 LYS 89 HB3 -0.02 0.14 0.01 -0.04 1.79 1.87 1ieiA1 LYS 89 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.41 1ieiA1 LYS 89 HG3 -0.04 -0.02 -0.20 -0.04 1.46 1.16 1ieiA1 LYS 89 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 1ieiA1 LYS 89 HD3 -0.06 -0.06 -0.08 -0.04 1.68 1.44 1ieiA1 LYS 89 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1ieiA1 LYS 89 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1ieiA1 GLY 90 H -0.06 0.23 -0.13 -0.55 8.43 7.92 1ieiA1 GLY 90 HA2 -0.09 0.03 0.43 -0.51 4.01 3.88 1ieiA1 GLY 90 HA3 -0.10 0.05 0.36 -0.51 4.01 3.81 1ieiA1 ALA 91 H -0.18 0.60 -0.25 -0.55 8.40 8.03 1ieiA1 ALA 91 HA -0.39 -0.03 0.28 -0.75 4.34 3.44 1ieiA1 ALA 91 HB3 -0.29 0.02 0.14 -0.04 1.41 1.24 1ieiA1 CYS 92 H -0.11 0.47 -0.06 -0.55 8.50 8.25 1ieiA1 CYS 92 HA -0.31 -0.00 0.53 -0.75 4.58 4.05 1ieiA1 CYS 92 HB2 -0.33 0.01 0.02 -0.04 2.97 2.63 1ieiA1 CYS 92 HB3 -0.25 0.11 0.03 -0.04 2.97 2.82 1ieiA1 GLN 93 H -0.13 0.39 -0.23 -0.55 8.47 7.95 1ieiA1 GLN 93 HA -0.10 0.12 0.54 -0.75 4.36 4.16 1ieiA1 GLN 93 HB2 -0.08 0.10 0.13 -0.04 2.15 2.26 1ieiA1 GLN 93 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 1ieiA1 GLN 93 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.30 1ieiA1 GLN 93 HG3 -0.07 0.02 0.02 -0.04 2.39 2.33 1ieiA1 GLN 93 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1ieiA1 GLN 93 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.63 1ieiA1 LYS 94 H -0.11 0.60 0.05 -0.55 8.42 8.41 1ieiA1 LYS 94 HA -0.03 0.12 0.63 -0.75 4.32 4.29 1ieiA1 LYS 94 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 1ieiA1 LYS 94 HB3 -0.09 -0.00 0.01 -0.04 1.79 1.67 1ieiA1 LYS 94 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 1ieiA1 LYS 94 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1ieiA1 LYS 94 HD2 0.06 -0.00 -0.02 -0.04 1.69 1.69 1ieiA1 LYS 94 HD3 0.10 -0.05 -0.03 -0.04 1.68 1.67 1ieiA1 LYS 94 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1ieiA1 LYS 94 HE3 0.08 -0.00 -0.00 -0.04 2.99 3.02 1ieiA1 THR 95 H -0.08 0.33 -0.42 -0.55 8.28 7.56 1ieiA1 THR 95 HA 0.08 -0.00 0.61 -0.75 4.39 4.32 1ieiA1 THR 95 HB -0.03 0.20 0.17 -0.04 4.32 4.61 1ieiA1 THR 95 HG23 0.08 -0.03 -0.18 -0.04 1.22 1.05 1ieiA1 LEU 96 H -0.07 0.56 -0.09 -0.55 8.37 8.22 1ieiA1 LEU 96 HA -0.05 -0.02 0.47 -0.75 4.35 3.99 1ieiA1 LEU 96 HB2 -0.08 0.13 0.19 -0.04 1.64 1.84 1ieiA1 LEU 96 HB3 -0.06 0.21 0.04 -0.04 1.64 1.78 1ieiA1 LEU 96 HG -0.15 -0.11 -0.11 -0.04 1.64 1.24 1ieiA1 LEU 96 HD13 -0.12 0.04 -0.15 -0.04 0.93 0.66 1ieiA1 LEU 96 HD23 -0.11 -0.04 -0.43 -0.04 0.89 0.27 1ieiA1 SER 97 H -0.04 0.57 0.04 -0.55 8.46 8.48 1ieiA1 SER 97 HA -0.01 0.06 0.58 -0.75 4.49 4.37 1ieiA1 SER 97 HB2 -0.02 0.09 0.14 -0.04 3.95 4.11 1ieiA1 SER 97 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 1ieiA1 ASP 98 H 0.01 0.11 -0.93 -0.55 8.40 7.05 1ieiA1 ASP 98 HA 0.04 0.09 0.50 -0.75 4.63 4.51 1ieiA1 ASP 98 HB2 0.09 -0.01 0.21 -0.04 2.71 2.96 1ieiA1 ASP 98 HB3 0.08 -0.24 -0.04 -0.04 2.70 2.45 1ieiA1 LEU 99 H 0.02 0.60 0.05 -0.55 8.37 8.49 1ieiA1 LEU 99 HA 0.01 -0.02 0.56 -0.75 4.35 4.15 1ieiA1 LEU 99 HB2 -0.02 0.24 0.23 -0.04 1.64 2.04 1ieiA1 LEU 99 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 1ieiA1 LEU 99 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 1ieiA1 LEU 99 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.83 1ieiA1 LEU 99 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 1ieiA1 LYS 100 H -0.01 0.24 -0.57 -0.55 8.42 7.52 1ieiA1 LYS 100 HA -0.02 0.05 0.24 -0.75 4.32 3.84 1ieiA1 LYS 100 HB2 -0.01 0.04 0.12 -0.04 1.87 1.97 1ieiA1 LYS 100 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.83 1ieiA1 LYS 100 HG2 -0.00 0.09 0.01 -0.04 1.46 1.51 1ieiA1 LYS 100 HG3 0.00 0.12 -0.27 -0.04 1.46 1.27 1ieiA1 LYS 100 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 1ieiA1 LYS 100 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 1ieiA1 LYS 100 HE2 0.00 0.04 0.04 -0.04 2.99 3.03 1ieiA1 LYS 100 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 1ieiA1 LEU 101 H -0.05 0.21 -0.25 -0.55 8.37 7.73 1ieiA1 LEU 101 HA -0.06 0.33 1.09 -0.75 4.35 4.96 1ieiA1 LEU 101 HB2 -0.22 0.05 -0.05 -0.04 1.64 1.38 1ieiA1 LEU 101 HB3 -0.20 -0.02 0.11 -0.04 1.64 1.49 1ieiA1 LEU 101 HG -0.08 -0.04 -0.33 -0.04 1.64 1.16 1ieiA1 LEU 101 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.69 1ieiA1 LEU 101 HD23 -0.17 0.04 -0.08 -0.04 0.89 0.64 1ieiA1 ASP 102 H -0.04 0.13 0.12 -0.55 8.40 8.07 1ieiA1 ASP 102 HA -0.00 0.20 0.77 -0.75 4.63 4.85 1ieiA1 ASP 102 HB2 0.04 0.02 0.07 -0.04 2.71 2.81 1ieiA1 ASP 102 HB3 0.02 0.00 -0.11 -0.04 2.70 2.58 1ieiA1 TYR 103 H -0.15 0.05 0.03 -0.55 8.29 7.66 1ieiA1 TYR 103 HA -0.10 0.24 0.48 -0.75 4.56 4.42 1ieiA1 TYR 103 HB2 -0.10 0.09 0.07 -0.04 3.06 3.07 1ieiA1 TYR 103 HB3 -0.08 0.08 -0.17 -0.04 2.98 2.77 1ieiA1 TYR 103 HD2 -0.10 -0.01 -0.20 -0.04 7.15 6.80 1ieiA1 TYR 103 HE2 -0.10 0.00 -0.12 -0.04 6.85 6.59 1ieiA1 LEU 104 H 0.04 0.46 0.35 -0.55 8.37 8.68 1ieiA1 LEU 104 HA -0.21 0.08 0.78 -0.75 4.35 4.24 1ieiA1 LEU 104 HB2 -0.12 0.04 -0.33 -0.04 1.64 1.19 1ieiA1 LEU 104 HB3 -0.11 0.12 0.01 -0.04 1.64 1.61 1ieiA1 LEU 104 HG 0.01 -0.02 -0.16 -0.04 1.64 1.42 1ieiA1 LEU 104 HD13 -0.18 -0.02 -0.17 -0.04 0.93 0.52 1ieiA1 LEU 104 HD23 0.08 -0.03 -0.44 -0.04 0.89 0.46 1ieiA1 ASP 105 H -0.19 0.57 0.25 -0.55 8.40 8.49 1ieiA1 ASP 105 HA -0.16 0.17 0.67 -0.75 4.63 4.56 1ieiA1 ASP 105 HB2 -1.29 0.05 -0.05 -0.04 2.71 1.37 1ieiA1 ASP 105 HB3 -1.52 0.03 -0.00 -0.04 2.70 1.17 1ieiA1 LEU 106 H -0.02 0.20 -0.01 -0.55 8.37 7.99 1ieiA1 LEU 106 HA 0.09 0.21 0.38 -0.75 4.35 4.27 1ieiA1 LEU 106 HB2 0.34 0.12 -0.19 -0.04 1.64 1.86 1ieiA1 LEU 106 HB3 0.39 -0.02 -0.09 -0.04 1.64 1.88 1ieiA1 LEU 106 HG 0.13 -0.04 -0.49 -0.04 1.64 1.20 1ieiA1 LEU 106 HD13 0.11 -0.00 -0.31 -0.04 0.93 0.69 1ieiA1 LEU 106 HD23 0.13 -0.00 -0.21 -0.04 0.89 0.77 1ieiA1 TYR 107 H 0.13 0.66 0.26 -0.55 8.29 8.79 1ieiA1 TYR 107 HA 0.00 0.19 1.01 -0.75 4.56 5.00 1ieiA1 TYR 107 HB2 -0.03 -0.01 -0.11 -0.04 3.06 2.87 1ieiA1 TYR 107 HB3 -0.03 0.04 0.03 -0.04 2.98 2.97 1ieiA1 TYR 107 HD2 -0.03 0.01 -0.21 -0.04 7.15 6.88 1ieiA1 TYR 107 HE2 -0.02 -0.00 -0.25 -0.04 6.85 6.54 1ieiA1 LEU 108 H -0.36 0.54 0.34 -0.55 8.37 8.34 1ieiA1 LEU 108 HA -0.08 0.33 0.99 -0.75 4.35 4.83 1ieiA1 LEU 108 HB2 -0.24 -0.06 -0.09 -0.04 1.64 1.21 1ieiA1 LEU 108 HB3 -0.12 0.00 -0.17 -0.04 1.64 1.30 1ieiA1 LEU 108 HG -0.06 0.01 -0.25 -0.04 1.64 1.29 1ieiA1 LEU 108 HD13 0.01 -0.01 -0.55 -0.04 0.93 0.35 1ieiA1 LEU 108 HD23 -0.02 -0.04 -0.14 -0.04 0.89 0.65 1ieiA1 ILE 109 H -0.05 0.50 0.33 -0.55 8.25 8.48 1ieiA1 ILE 109 HA -0.12 0.17 1.35 -0.75 4.18 4.83 1ieiA1 ILE 109 HB 0.08 0.00 0.04 -0.04 1.89 1.97 1ieiA1 ILE 109 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 1ieiA1 ILE 109 HG13 0.08 0.15 0.10 -0.04 1.21 1.49 1ieiA1 ILE 109 HG23 -0.25 -0.00 -0.01 -0.04 0.93 0.63 1ieiA1 ILE 109 HD13 0.13 -0.01 -0.15 -0.04 0.88 0.82 1ieiA1 HIS 110 H 0.08 0.48 0.20 -0.55 8.41 8.62 1ieiA1 HIS 110 HA -0.15 -0.03 -0.15 -0.75 4.63 3.55 1ieiA1 HIS 110 HB2 0.13 0.06 -0.15 -0.04 3.26 3.26 1ieiA1 HIS 110 HB3 0.13 -0.04 0.06 -0.04 3.20 3.31 1ieiA1 HIS 110 HD2 -0.36 0.12 0.02 -0.04 6.97 6.70 1ieiA1 HIS 110 HE1 -0.50 -0.12 -0.06 -0.04 7.75 7.03 1ieiA1 TRP 111 H 0.13 0.05 0.01 -0.55 7.97 7.61 1ieiA1 TRP 111 HA -0.05 0.48 0.75 -0.75 4.62 5.04 1ieiA1 TRP 111 HB2 -0.44 -0.06 0.08 -0.04 3.23 2.78 1ieiA1 TRP 111 HB3 -0.31 0.05 0.03 -0.04 3.23 2.96 1ieiA1 TRP 111 HD1 -0.51 -0.14 -0.12 -0.04 7.22 6.40 1ieiA1 TRP 111 HE1 -0.11 -0.08 -0.09 -0.04 10.20 9.88 1ieiA1 TRP 111 HE3 -0.32 0.02 0.10 -0.04 7.59 7.35 1ieiA1 TRP 111 HZ2 0.06 -0.06 -0.06 -0.04 7.44 7.33 1ieiA1 TRP 111 HZ3 -0.00 -0.06 0.01 -0.04 7.13 7.03 1ieiA1 TRP 111 HH2 0.37 -0.14 -0.10 -0.04 7.19 7.27 1ieiA1 PRO 112 HA -0.25 0.08 0.59 -0.51 4.44 4.35 1ieiA1 PRO 112 HB2 -0.44 0.14 -0.05 -0.04 2.28 1.88 1ieiA1 PRO 112 HB3 -1.08 -0.07 0.06 -0.04 2.02 0.89 1ieiA1 PRO 112 HG2 -0.57 -0.07 0.11 -0.04 2.03 1.46 1ieiA1 PRO 112 HG3 -1.52 -0.08 -0.13 -0.04 2.03 0.26 1ieiA1 PRO 112 HD2 0.08 0.07 0.20 -0.04 3.68 4.00 1ieiA1 PRO 112 HD3 -0.28 0.64 0.02 -0.04 3.65 3.98 1ieiA1 THR 113 H 0.10 0.38 -0.78 -0.55 8.28 7.43 1ieiA1 THR 113 HA -0.26 0.07 0.86 -0.75 4.39 4.31 1ieiA1 THR 113 HB -0.17 -0.09 -0.14 -0.04 4.32 3.88 1ieiA1 THR 113 HG23 -0.42 -0.02 -0.22 -0.04 1.22 0.52 1ieiA1 GLY 114 H -0.17 0.20 0.13 -0.55 8.43 8.04 1ieiA1 GLY 114 HA2 -0.89 0.14 0.54 -0.51 4.01 3.30 1ieiA1 GLY 114 HA3 -0.13 -0.03 0.27 -0.51 4.01 3.61 1ieiA1 PHE 115 H -0.73 0.46 0.10 -0.55 8.34 7.61 1ieiA1 PHE 115 HA -0.11 0.25 0.26 -0.75 4.62 4.26 1ieiA1 PHE 115 HB2 -0.10 0.28 0.15 -0.04 3.15 3.44 1ieiA1 PHE 115 HB3 -0.21 -0.04 -0.25 -0.04 3.06 2.51 1ieiA1 PHE 115 HD2 -0.23 0.03 -0.50 -0.04 7.28 6.54 1ieiA1 PHE 115 HE2 -0.23 0.02 -0.08 -0.04 7.38 7.05 1ieiA1 PHE 115 HZ 0.34 0.57 -0.49 -0.04 7.32 7.70 1ieiA1 LYS 116 H 0.12 0.53 0.06 -0.55 8.42 8.57 1ieiA1 LYS 116 HA 0.08 0.04 0.44 -0.75 4.32 4.13 1ieiA1 LYS 116 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 1ieiA1 LYS 116 HB3 0.03 0.24 0.03 -0.04 1.79 2.06 1ieiA1 LYS 116 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 1ieiA1 LYS 116 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.40 1ieiA1 LYS 116 HD2 0.01 0.05 -0.18 -0.04 1.69 1.54 1ieiA1 LYS 116 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.57 1ieiA1 LYS 116 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1ieiA1 LYS 116 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.81 1ieiA1 PRO 117 HA 0.05 -0.01 0.55 -0.51 4.44 4.52 1ieiA1 PRO 117 HB2 0.07 -0.03 0.02 -0.04 2.28 2.30 1ieiA1 PRO 117 HB3 0.06 0.22 0.19 -0.04 2.02 2.46 1ieiA1 PRO 117 HG2 0.05 0.01 0.14 -0.04 2.03 2.19 1ieiA1 PRO 117 HG3 0.06 -0.06 0.11 -0.04 2.03 2.10 1ieiA1 PRO 117 HD2 0.06 0.02 0.25 -0.04 3.68 3.96 1ieiA1 PRO 117 HD3 0.04 0.20 0.26 -0.04 3.65 4.11 1ieiA1 GLY 118 H 0.08 0.36 0.22 -0.55 8.43 8.54 1ieiA1 GLY 118 HA2 0.06 0.06 0.21 -0.51 4.01 3.84 1ieiA1 GLY 118 HA3 0.04 0.03 0.48 -0.51 4.01 4.06 1ieiA1 LYS 119 H 0.03 0.13 0.12 -0.55 8.42 8.15 1ieiA1 LYS 119 HA 0.01 0.08 0.33 -0.75 4.32 3.98 1ieiA1 LYS 119 HB2 0.01 0.01 0.18 -0.04 1.87 2.02 1ieiA1 LYS 119 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.81 1ieiA1 LYS 119 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1ieiA1 LYS 119 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 1ieiA1 LYS 119 HD2 -0.14 -0.01 -0.09 -0.04 1.69 1.40 1ieiA1 LYS 119 HD3 -0.09 0.01 0.03 -0.04 1.68 1.59 1ieiA1 LYS 119 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.84 1ieiA1 LYS 119 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1ieiA1 GLU 120 H 0.02 0.05 -0.09 -0.55 8.60 8.03 1ieiA1 GLU 120 HA 0.02 0.05 0.43 -0.75 4.29 4.03 1ieiA1 GLU 120 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 1ieiA1 GLU 120 HB3 0.08 -0.02 -0.16 -0.04 1.99 1.85 1ieiA1 GLU 120 HG2 0.02 -0.05 0.05 -0.04 2.34 2.31 1ieiA1 GLU 120 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1ieiA1 PHE 121 H 0.07 0.26 0.30 -0.55 8.34 8.42 1ieiA1 PHE 121 HA 0.46 0.02 0.50 -0.75 4.62 4.83 1ieiA1 PHE 121 HB2 0.11 -0.00 0.06 -0.04 3.15 3.27 1ieiA1 PHE 121 HB3 -0.20 -0.03 0.11 -0.04 3.06 2.91 1ieiA1 PHE 121 HD2 0.07 -0.01 0.08 -0.04 7.28 7.38 1ieiA1 PHE 121 HE2 0.05 -0.01 0.03 -0.04 7.38 7.41 1ieiA1 PHE 121 HZ -0.35 0.12 0.10 -0.04 7.32 7.15 1ieiA1 PHE 122 H 0.19 0.08 -0.87 -0.55 8.34 7.19 1ieiA1 PHE 122 HA -0.55 0.10 0.48 -0.75 4.62 3.89 1ieiA1 PHE 122 HB2 0.05 -0.07 -0.03 -0.04 3.15 3.06 1ieiA1 PHE 122 HB3 -0.07 -0.01 -0.04 -0.04 3.06 2.90 1ieiA1 PHE 122 HD2 0.10 -0.04 -0.13 -0.04 7.28 7.17 1ieiA1 PHE 122 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 1ieiA1 PHE 122 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.30 1ieiA1 PRO 123 HA -0.10 -0.04 0.80 -0.51 4.44 4.58 1ieiA1 PRO 123 HB2 -0.13 0.02 0.10 -0.04 2.28 2.23 1ieiA1 PRO 123 HB3 -0.15 0.04 0.09 -0.04 2.02 1.96 1ieiA1 PRO 123 HG2 -0.42 0.02 0.23 -0.04 2.03 1.82 1ieiA1 PRO 123 HG3 -0.34 0.30 0.10 -0.04 2.03 2.05 1ieiA1 PRO 123 HD2 -2.25 0.03 0.11 -0.04 3.68 1.53 1ieiA1 PRO 123 HD3 -1.23 0.25 0.00 -0.04 3.65 2.63 1ieiA1 LEU 124 H -0.06 0.14 0.21 -0.55 8.37 8.12 1ieiA1 LEU 124 HA -0.07 0.22 1.17 -0.75 4.35 4.91 1ieiA1 LEU 124 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 1ieiA1 LEU 124 HB3 -0.04 0.10 -0.07 -0.04 1.64 1.59 1ieiA1 LEU 124 HG -0.02 0.06 -0.30 -0.04 1.64 1.34 1ieiA1 LEU 124 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 1ieiA1 LEU 124 HD23 -0.05 0.06 -0.20 -0.04 0.89 0.65 1ieiA1 ASP 125 H -0.05 0.54 0.04 -0.55 8.40 8.38 1ieiA1 ASP 125 HA -0.04 -0.00 0.23 -0.75 4.63 4.07 1ieiA1 ASP 125 HB2 -0.04 0.13 -0.52 -0.04 2.71 2.23 1ieiA1 ASP 125 HB3 -0.03 -0.15 -0.58 -0.04 2.70 1.89 1ieiA1 GLU 126 H -0.03 0.21 -0.25 -0.55 8.60 7.99 1ieiA1 GLU 126 HA -0.02 0.02 0.37 -0.75 4.29 3.90 1ieiA1 GLU 126 HB2 -0.02 0.07 0.36 -0.04 2.09 2.46 1ieiA1 GLU 126 HB3 -0.01 -0.04 0.10 -0.04 1.99 1.99 1ieiA1 GLU 126 HG2 -0.02 0.08 -0.15 -0.04 2.34 2.21 1ieiA1 GLU 126 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1ieiA1 SER 127 H -0.02 0.17 -0.46 -0.55 8.46 7.60 1ieiA1 SER 127 HA -0.02 0.18 0.33 -0.75 4.49 4.22 1ieiA1 SER 127 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1ieiA1 SER 127 HB3 -0.02 -0.08 0.19 -0.04 3.93 3.97 1ieiA1 GLY 128 H -0.03 0.10 0.06 -0.55 8.43 8.01 1ieiA1 GLY 128 HA2 -0.04 0.06 0.36 -0.51 4.01 3.88 1ieiA1 GLY 128 HA3 -0.04 0.01 0.34 -0.51 4.01 3.80 1ieiA1 ASN 129 H -0.05 0.03 0.01 -0.55 8.53 7.98 1ieiA1 VAL 130 H -0.07 0.36 0.19 -0.55 8.24 8.17 1ieiA1 VAL 130 HA -0.08 0.16 1.03 -0.75 4.13 4.49 1ieiA1 VAL 130 HB -0.03 -0.07 0.08 -0.04 2.12 2.07 1ieiA1 VAL 130 HG13 0.01 0.00 -0.31 -0.04 0.97 0.63 1ieiA1 VAL 130 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.83 1ieiA1 VAL 131 H -0.09 0.37 0.16 -0.55 8.24 8.13 1ieiA1 VAL 131 HA -0.02 0.06 0.57 -0.75 4.13 3.98 1ieiA1 VAL 131 HB -0.08 -0.08 0.16 -0.04 2.12 2.08 1ieiA1 VAL 131 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.87 1ieiA1 VAL 131 HG23 -0.06 0.05 -0.38 -0.04 0.95 0.51 1ieiA1 PRO 132 HA 0.14 0.21 0.57 -0.51 4.44 4.86 1ieiA1 PRO 132 HB2 0.01 -0.00 0.14 -0.04 2.28 2.38 1ieiA1 PRO 132 HB3 0.33 0.02 0.06 -0.04 2.02 2.39 1ieiA1 PRO 132 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.92 1ieiA1 PRO 132 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1ieiA1 PRO 132 HD2 -0.01 0.03 0.14 -0.04 3.68 3.80 1ieiA1 PRO 132 HD3 -0.01 0.35 0.41 -0.04 3.65 4.36 1ieiA1 SER 133 H 0.12 0.36 0.21 -0.55 8.46 8.61 1ieiA1 SER 133 HA 0.04 0.20 0.86 -0.75 4.49 4.83 1ieiA1 SER 133 HB2 0.04 -0.05 -0.10 -0.04 3.95 3.80 1ieiA1 SER 133 HB3 0.05 0.02 -0.81 -0.04 3.93 3.14 1ieiA1 ASP 134 H 0.02 0.15 0.08 -0.55 8.40 8.10 1ieiA1 ASP 134 HA -0.01 0.18 0.61 -0.75 4.63 4.66 1ieiA1 ASP 134 HB2 -0.01 0.03 0.07 -0.04 2.71 2.77 1ieiA1 ASP 134 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 1ieiA1 THR 135 H 0.05 -0.06 -0.32 -0.55 8.28 7.39 1ieiA1 THR 135 HA 0.06 0.04 0.23 -0.75 4.39 3.96 1ieiA1 THR 135 HB 0.11 0.07 -0.09 -0.04 4.32 4.38 1ieiA1 THR 135 HG23 0.07 -0.05 -0.14 -0.04 1.22 1.06 1ieiA1 ASN 136 H 0.10 0.22 0.00 -0.55 8.53 8.31 1ieiA1 ASN 136 HA 0.07 0.24 1.20 -0.75 4.76 5.52 1ieiA1 ASN 136 HB2 0.05 0.17 -0.43 -0.04 2.88 2.63 1ieiA1 ASN 136 HB3 0.06 -0.06 -0.06 -0.04 2.79 2.69 1ieiA1 ASN 136 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1ieiA1 ASN 136 HD22 0.03 0.17 -0.00 -0.04 7.74 7.90 1ieiA1 ILE 137 H 0.07 0.23 0.11 -0.55 8.25 8.11 1ieiA1 ILE 137 HA 0.12 0.08 0.25 -0.75 4.18 3.88 1ieiA1 ILE 137 HB 0.06 -0.11 0.20 -0.04 1.89 2.00 1ieiA1 ILE 137 HG12 0.06 -0.02 0.11 -0.04 1.49 1.61 1ieiA1 ILE 137 HG13 0.04 0.04 0.06 -0.04 1.21 1.31 1ieiA1 ILE 137 HG23 0.12 0.03 -0.05 -0.04 0.93 0.99 1ieiA1 ILE 137 HD13 0.10 0.04 0.01 -0.04 0.88 0.98 1ieiA1 LEU 138 H 0.07 0.15 0.01 -0.55 8.37 8.05 1ieiA1 LEU 138 HA 0.22 0.08 0.49 -0.75 4.35 4.38 1ieiA1 LEU 138 HB2 0.13 0.09 0.09 -0.04 1.64 1.91 1ieiA1 LEU 138 HB3 0.04 0.07 0.02 -0.04 1.64 1.72 1ieiA1 LEU 138 HG 0.04 -0.12 0.08 -0.04 1.64 1.60 1ieiA1 LEU 138 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1ieiA1 LEU 138 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1ieiA1 ASP 139 H 0.09 0.06 -0.44 -0.55 8.40 7.56 1ieiA1 ASP 139 HA 0.09 0.15 0.82 -0.75 4.63 4.94 1ieiA1 ASP 139 HB2 0.06 -0.01 0.05 -0.04 2.71 2.76 1ieiA1 ASP 139 HB3 0.05 -0.01 0.18 -0.04 2.70 2.87 1ieiA1 THR 140 H 0.17 0.13 -0.58 -0.55 8.28 7.46 1ieiA1 THR 140 HA 0.05 0.11 1.00 -0.75 4.39 4.80 1ieiA1 THR 140 HB -0.06 -0.06 0.05 -0.04 4.32 4.20 1ieiA1 THR 140 HG23 0.02 0.07 0.02 -0.04 1.22 1.28 1ieiA1 TRP 141 H 0.33 0.51 0.20 -0.55 7.97 8.46 1ieiA1 TRP 141 HA -0.03 0.09 0.63 -0.75 4.62 4.56 1ieiA1 TRP 141 HB2 -0.03 0.09 0.18 -0.04 3.23 3.42 1ieiA1 TRP 141 HB3 -0.01 0.26 0.27 -0.04 3.23 3.71 1ieiA1 TRP 141 HD1 0.00 0.04 0.03 -0.04 7.22 7.24 1ieiA1 TRP 141 HE1 0.01 0.16 0.01 -0.04 10.20 10.35 1ieiA1 TRP 141 HE3 -0.07 -0.03 0.02 -0.04 7.59 7.47 1ieiA1 TRP 141 HZ2 0.03 0.16 -0.33 -0.04 7.44 7.26 1ieiA1 TRP 141 HZ3 -0.08 0.03 -0.11 -0.04 7.13 6.93 1ieiA1 TRP 141 HH2 -0.03 0.05 -0.40 -0.04 7.19 6.76 1ieiA1 ALA 142 H 0.07 0.10 -0.35 -0.55 8.40 7.66 1ieiA1 ALA 142 HA -0.23 0.14 0.58 -0.75 4.34 4.07 1ieiA1 ALA 142 HB3 -0.00 0.05 0.05 -0.04 1.41 1.47 1ieiA1 ALA 143 H -0.01 0.11 -0.19 -0.55 8.40 7.75 1ieiA1 ALA 143 HA -0.04 0.07 0.42 -0.75 4.34 4.04 1ieiA1 ALA 143 HB3 0.00 0.06 0.17 -0.04 1.41 1.60 1ieiA1 MET 144 H -0.12 0.23 -0.66 -0.55 8.47 7.37 1ieiA1 MET 144 HA -0.09 0.05 0.87 -0.75 4.52 4.59 1ieiA1 MET 144 HB2 -0.06 -0.00 0.01 -0.04 2.15 2.06 1ieiA1 MET 144 HB3 0.01 -0.01 -0.07 -0.04 2.03 1.91 1ieiA1 MET 144 HG2 -0.24 -0.06 -0.24 -0.04 2.63 2.06 1ieiA1 MET 144 HG3 -0.60 0.08 -0.39 -0.04 2.56 1.60 1ieiA1 MET 144 HE3 0.09 -0.03 -0.16 -0.04 2.10 1.97 1ieiA1 GLU 145 H -0.33 0.34 -0.06 -0.55 8.60 8.00 1ieiA1 GLU 145 HA -0.21 0.10 0.71 -0.75 4.29 4.14 1ieiA1 GLU 145 HB2 -0.17 0.10 0.27 -0.04 2.09 2.25 1ieiA1 GLU 145 HB3 0.07 -0.03 0.09 -0.04 1.99 2.07 1ieiA1 GLU 145 HG2 -0.28 -0.03 0.06 -0.04 2.34 2.05 1ieiA1 GLU 145 HG3 -0.93 0.37 0.14 -0.04 2.34 1.88 1ieiA1 GLU 146 H -0.12 0.46 -0.11 -0.55 8.60 8.28 1ieiA1 GLU 146 HA -0.03 0.03 0.32 -0.75 4.29 3.86 1ieiA1 GLU 146 HB2 -0.06 0.03 0.03 -0.04 2.09 2.05 1ieiA1 GLU 146 HB3 -0.04 0.00 0.01 -0.04 1.99 1.92 1ieiA1 GLU 146 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.14 1ieiA1 GLU 146 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1ieiA1 LEU 147 H -0.10 0.16 -0.26 -0.55 8.37 7.62 1ieiA1 LEU 147 HA -0.09 0.02 0.38 -0.75 4.35 3.90 1ieiA1 LEU 147 HB2 -0.12 0.17 -0.02 -0.04 1.64 1.63 1ieiA1 LEU 147 HB3 -0.13 -0.01 -0.14 -0.04 1.64 1.32 1ieiA1 LEU 147 HG -0.07 0.13 0.11 -0.04 1.64 1.77 1ieiA1 LEU 147 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1ieiA1 LEU 147 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 1ieiA1 VAL 148 H -0.17 0.30 -0.64 -0.55 8.24 7.17 1ieiA1 VAL 148 HA -0.18 0.25 0.73 -0.75 4.13 4.17 1ieiA1 VAL 148 HB -0.45 0.14 0.18 -0.04 2.12 1.94 1ieiA1 VAL 148 HG13 -0.68 0.01 -0.11 -0.04 0.97 0.15 1ieiA1 VAL 148 HG23 -0.42 0.05 -0.07 -0.04 0.95 0.47 1ieiA1 ASP 149 H -0.01 0.37 0.03 -0.55 8.40 8.23 1ieiA1 ASP 149 HA 0.02 0.02 0.40 -0.75 4.63 4.32 1ieiA1 ASP 149 HB2 -0.01 0.16 0.17 -0.04 2.71 2.99 1ieiA1 ASP 149 HB3 0.00 -0.05 0.02 -0.04 2.70 2.64 1ieiA1 GLU 150 H -0.05 0.57 -0.19 -0.55 8.60 8.37 1ieiA1 GLU 150 HA -0.04 0.11 0.60 -0.75 4.29 4.21 1ieiA1 GLU 150 HB2 -0.06 -0.05 0.02 -0.04 2.09 1.96 1ieiA1 GLU 150 HB3 -0.05 -0.05 0.14 -0.04 1.99 1.98 1ieiA1 GLU 150 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 1ieiA1 GLU 150 HG3 -0.04 0.35 0.03 -0.04 2.34 2.64 1ieiA1 GLY 151 H -0.07 0.72 -0.59 -0.55 8.43 7.95 1ieiA1 GLY 151 HA2 -0.08 0.05 0.29 -0.51 4.01 3.76 1ieiA1 GLY 151 HA3 -0.06 0.20 0.51 -0.51 4.01 4.15 1ieiA1 LEU 152 H -0.07 0.18 -0.39 -0.55 8.37 7.55 1ieiA1 LEU 152 HA -0.04 0.12 0.50 -0.75 4.35 4.18 1ieiA1 LEU 152 HB2 -0.11 0.08 0.06 -0.04 1.64 1.62 1ieiA1 LEU 152 HB3 -0.14 -0.11 -0.08 -0.04 1.64 1.26 1ieiA1 LEU 152 HG -0.07 0.10 0.06 -0.04 1.64 1.69 1ieiA1 LEU 152 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 1ieiA1 LEU 152 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1ieiA1 VAL 153 H -0.10 0.40 -0.28 -0.55 8.24 7.72 1ieiA1 VAL 153 HA -0.03 0.11 1.03 -0.75 4.13 4.49 1ieiA1 VAL 153 HB -0.12 -0.01 -0.23 -0.04 2.12 1.72 1ieiA1 VAL 153 HG13 -0.02 -0.05 -0.19 -0.04 0.97 0.67 1ieiA1 VAL 153 HG23 -0.23 -0.04 -0.30 -0.04 0.95 0.34 1ieiA1 LYS 154 H -0.01 0.47 0.21 -0.55 8.42 8.54 1ieiA1 LYS 154 HA -0.10 0.14 0.26 -0.75 4.32 3.86 1ieiA1 LYS 154 HB2 -0.07 0.05 0.10 -0.04 1.87 1.90 1ieiA1 LYS 154 HB3 -0.09 -0.02 0.18 -0.04 1.79 1.82 1ieiA1 LYS 154 HG2 0.06 0.10 0.11 -0.04 1.46 1.70 1ieiA1 LYS 154 HG3 -0.07 -0.01 0.03 -0.04 1.46 1.36 1ieiA1 LYS 154 HD2 -0.22 0.03 -0.03 -0.04 1.69 1.43 1ieiA1 LYS 154 HD3 -0.29 0.01 -0.06 -0.04 1.68 1.29 1ieiA1 LYS 154 HE2 -0.79 -0.02 -0.06 -0.04 2.99 2.08 1ieiA1 LYS 154 HE3 -0.26 0.01 -0.00 -0.04 2.99 2.69 1ieiA1 ALA 155 H -0.06 0.07 -0.60 -0.55 8.40 7.26 1ieiA1 ALA 155 HA -0.11 0.10 0.54 -0.75 4.34 4.11 1ieiA1 ALA 155 HB3 0.04 0.05 0.00 -0.04 1.41 1.47 1ieiA1 ILE 156 H 0.05 0.25 0.22 -0.55 8.25 8.22 1ieiA1 ILE 156 HA 0.10 0.15 1.16 -0.75 4.18 4.83 1ieiA1 ILE 156 HB 0.03 0.02 -0.10 -0.04 1.89 1.80 1ieiA1 ILE 156 HG12 -0.35 0.11 -0.14 -0.04 1.49 1.07 1ieiA1 ILE 156 HG13 -0.17 -0.16 -0.09 -0.04 1.21 0.75 1ieiA1 ILE 156 HG23 -0.04 0.08 -0.19 -0.04 0.93 0.74 1ieiA1 ILE 156 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 1ieiA1 GLY 157 H 0.16 0.70 0.33 -0.55 8.43 9.08 1ieiA1 GLY 157 HA2 0.17 0.07 0.50 -0.51 4.01 4.24 1ieiA1 GLY 157 HA3 0.05 0.00 0.56 -0.51 4.01 4.12 1ieiA1 ILE 158 H -0.13 0.80 0.37 -0.55 8.25 8.75 1ieiA1 ILE 158 HA -0.16 0.09 1.30 -0.75 4.18 4.65 1ieiA1 ILE 158 HB -0.99 0.03 -0.16 -0.04 1.89 0.73 1ieiA1 ILE 158 HG12 -0.38 0.05 0.11 -0.04 1.49 1.23 1ieiA1 ILE 158 HG13 -0.34 -0.04 0.07 -0.04 1.21 0.86 1ieiA1 ILE 158 HG23 -0.80 -0.01 -0.21 -0.04 0.93 -0.14 1ieiA1 ILE 158 HD13 -0.85 -0.00 -0.09 -0.04 0.88 -0.10 1ieiA1 SER 159 H -0.02 0.59 0.13 -0.55 8.46 8.61 1ieiA1 SER 159 HA -0.00 0.45 2.79 -0.75 4.49 6.98 1ieiA1 SER 159 HB2 -0.11 -0.21 0.05 -0.04 3.95 3.64 1ieiA1 SER 159 HB3 -0.23 0.47 0.24 -0.04 3.93 4.37 1ieiA1 ASN 160 H 0.10 0.17 -0.08 -0.55 8.53 8.18 1ieiA1 ASN 160 HA 0.14 0.01 0.37 -0.75 4.76 4.53 1ieiA1 ASN 160 HB2 0.14 -0.16 0.16 -0.04 2.88 2.97 1ieiA1 ASN 160 HB3 0.11 0.51 0.22 -0.04 2.79 3.60 1ieiA1 ASN 160 HD21 -1.80 -0.11 -0.00 -0.04 7.03 5.07 1ieiA1 ASN 160 HD22 -0.67 0.18 -0.29 -0.04 7.74 6.91 1ieiA1 PHE 161 H -0.17 -0.06 0.08 -0.55 8.34 7.63 1ieiA1 PHE 161 HA -0.07 -0.06 0.35 -0.75 4.62 4.08 1ieiA1 PHE 161 HB2 -0.08 -0.02 -0.48 -0.04 3.15 2.53 1ieiA1 PHE 161 HB3 -0.05 0.06 -0.12 -0.04 3.06 2.90 1ieiA1 PHE 161 HD2 -0.11 0.05 -0.47 -0.04 7.28 6.70 1ieiA1 PHE 161 HE2 -0.10 0.04 -0.25 -0.04 7.38 7.03 1ieiA1 PHE 161 HZ -0.10 -0.03 -0.09 -0.04 7.32 7.06 1ieiA1 ASN 162 H 0.02 0.07 0.11 -0.55 8.53 8.18 1ieiA1 ASN 162 HA 0.15 0.26 0.51 -0.75 4.76 4.93 1ieiA1 ASN 162 HB2 0.07 0.20 0.07 -0.04 2.88 3.18 1ieiA1 ASN 162 HB3 0.07 0.09 0.03 -0.04 2.79 2.94 1ieiA1 ASN 162 HD21 -0.14 0.01 0.03 -0.04 7.03 6.89 1ieiA1 ASN 162 HD22 -0.11 0.18 0.27 -0.04 7.74 8.04 1ieiA1 HIS 163 H 0.12 0.57 0.10 -0.55 8.41 8.66 1ieiA1 HIS 163 HA -0.19 0.11 -0.03 -0.75 4.63 3.77 1ieiA1 HIS 163 HB2 -1.29 0.09 0.08 -0.04 3.26 2.10 1ieiA1 HIS 163 HB3 -0.35 0.02 0.13 -0.04 3.20 2.96 1ieiA1 HIS 163 HD2 -0.56 0.08 -0.03 -0.04 6.97 6.42 1ieiA1 HIS 163 HE1 -0.42 -0.04 0.09 -0.04 7.75 7.33 1ieiA1 LEU 164 H -1.68 0.11 0.08 -0.55 8.37 6.33 1ieiA1 LEU 164 HA -0.36 0.06 0.51 -0.75 4.35 3.81 1ieiA1 LEU 164 HB2 -0.40 -0.05 0.02 -0.04 1.64 1.16 1ieiA1 LEU 164 HB3 -0.20 0.04 -0.10 -0.04 1.64 1.35 1ieiA1 LEU 164 HG -0.18 0.03 -0.01 -0.04 1.64 1.45 1ieiA1 LEU 164 HD13 -0.38 0.00 0.07 -0.04 0.93 0.58 1ieiA1 LEU 164 HD23 -0.19 0.01 0.03 -0.04 0.89 0.70 1ieiA1 GLN 165 H -0.08 0.20 -0.29 -0.55 8.47 7.76 1ieiA1 GLN 165 HA 0.01 0.06 0.19 -0.75 4.36 3.86 1ieiA1 GLN 165 HB2 0.23 -0.07 0.08 -0.04 2.15 2.35 1ieiA1 GLN 165 HB3 0.44 0.00 0.00 -0.04 2.02 2.42 1ieiA1 GLN 165 HG2 -0.05 0.02 -0.05 -0.04 2.40 2.28 1ieiA1 GLN 165 HG3 -0.10 -0.05 -0.02 -0.04 2.39 2.18 1ieiA1 GLN 165 HE21 -0.31 0.07 -0.14 -0.04 6.97 6.56 1ieiA1 GLN 165 HE22 -0.14 -0.00 -0.03 -0.04 7.69 7.48 1ieiA1 VAL 166 H 0.09 0.54 -0.09 -0.55 8.24 8.23 1ieiA1 VAL 166 HA -0.18 -0.01 0.56 -0.75 4.13 3.76 1ieiA1 VAL 166 HB 0.20 0.14 0.03 -0.04 2.12 2.45 1ieiA1 VAL 166 HG13 0.14 0.01 -0.20 -0.04 0.97 0.88 1ieiA1 VAL 166 HG23 0.08 0.00 -0.17 -0.04 0.95 0.82 1ieiA1 GLU 167 H -0.02 0.77 -0.03 -0.55 8.60 8.78 1ieiA1 GLU 167 HA 0.09 0.02 0.27 -0.75 4.29 3.92 1ieiA1 GLU 167 HB2 0.12 -0.01 0.04 -0.04 2.09 2.20 1ieiA1 GLU 167 HB3 0.01 0.08 -0.01 -0.04 1.99 2.02 1ieiA1 GLU 167 HG2 -0.21 -0.13 -0.17 -0.04 2.34 1.79 1ieiA1 GLU 167 HG3 -0.08 0.09 -0.11 -0.04 2.34 2.19 1ieiA1 MET 168 H -0.05 0.41 -0.29 -0.55 8.47 7.99 1ieiA1 MET 168 HA -0.02 0.07 0.67 -0.75 4.52 4.49 1ieiA1 MET 168 HB2 -0.03 0.13 0.12 -0.04 2.15 2.33 1ieiA1 MET 168 HB3 -0.02 -0.10 -0.01 -0.04 2.03 1.86 1ieiA1 MET 168 HG2 -0.04 -0.04 0.02 -0.04 2.63 2.53 1ieiA1 MET 168 HG3 -0.05 0.43 0.08 -0.04 2.56 2.98 1ieiA1 MET 168 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.03 1ieiA1 ILE 169 H -0.13 0.39 -0.03 -0.55 8.25 7.93 1ieiA1 ILE 169 HA -0.13 -0.06 0.46 -0.75 4.18 3.69 1ieiA1 ILE 169 HB -0.42 0.23 0.24 -0.04 1.89 1.89 1ieiA1 ILE 169 HG12 -0.37 -0.14 0.00 -0.04 1.49 0.95 1ieiA1 ILE 169 HG13 -0.30 0.14 0.08 -0.04 1.21 1.08 1ieiA1 ILE 169 HG23 -1.00 -0.01 -0.07 -0.04 0.93 -0.19 1ieiA1 ILE 169 HD13 -1.17 -0.01 -0.04 -0.04 0.88 -0.38 1ieiA1 LEU 170 H -0.07 0.30 -0.26 -0.55 8.37 7.80 1ieiA1 LEU 170 HA 0.03 0.31 1.05 -0.75 4.35 4.98 1ieiA1 LEU 170 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 1ieiA1 LEU 170 HB3 -0.00 0.00 0.01 -0.04 1.64 1.60 1ieiA1 LEU 170 HG -0.02 0.15 -0.02 -0.04 1.64 1.70 1ieiA1 LEU 170 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 1ieiA1 LEU 170 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1ieiA1 ASN 171 H 0.00 0.24 -0.42 -0.55 8.53 7.81 1ieiA1 ASN 171 HA 0.02 0.12 0.80 -0.75 4.76 4.95 1ieiA1 ASN 171 HB2 0.01 0.10 0.19 -0.04 2.88 3.13 1ieiA1 ASN 171 HB3 0.01 -0.11 0.13 -0.04 2.79 2.77 1ieiA1 ASN 171 HD21 0.02 -0.10 0.01 -0.04 7.03 6.92 1ieiA1 ASN 171 HD22 0.01 -0.10 0.02 -0.04 7.74 7.62 1ieiA1 LYS 172 H 0.04 0.23 -0.30 -0.55 8.42 7.83 1ieiA1 LYS 172 HA 0.04 -0.02 0.42 -0.75 4.32 4.01 1ieiA1 LYS 172 HB2 0.09 -0.07 0.14 -0.04 1.87 1.99 1ieiA1 LYS 172 HB3 0.14 0.10 0.11 -0.04 1.79 2.10 1ieiA1 LYS 172 HG2 0.10 0.29 -0.26 -0.04 1.46 1.54 1ieiA1 LYS 172 HG3 0.10 -0.13 -0.00 -0.04 1.46 1.39 1ieiA1 LYS 172 HD2 0.32 -0.14 0.06 -0.04 1.69 1.89 1ieiA1 LYS 172 HD3 0.40 0.04 -0.01 -0.04 1.68 2.07 1ieiA1 LYS 172 HE2 0.15 -0.10 -0.06 -0.04 2.99 2.93 1ieiA1 LYS 172 HE3 0.09 0.10 -0.12 -0.04 2.99 3.02 1ieiA1 PRO 173 HA 0.02 0.06 0.70 -0.51 4.44 4.71 1ieiA1 PRO 173 HB2 0.02 -0.02 0.06 -0.04 2.28 2.29 1ieiA1 PRO 173 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1ieiA1 PRO 173 HG2 0.02 -0.02 0.09 -0.04 2.03 2.07 1ieiA1 PRO 173 HG3 0.02 0.14 0.08 -0.04 2.03 2.23 1ieiA1 PRO 173 HD2 0.03 0.01 0.20 -0.04 3.68 3.88 1ieiA1 PRO 173 HD3 0.03 0.18 0.27 -0.04 3.65 4.09 1ieiA1 GLY 174 H 0.01 0.13 0.14 -0.55 8.43 8.17 1ieiA1 GLY 174 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 1ieiA1 GLY 174 HA3 0.00 0.07 0.45 -0.51 4.01 4.02 1ieiA1 LEU 175 H 0.02 0.11 -0.27 -0.55 8.37 7.69 1ieiA1 LEU 175 HA 0.06 -0.05 0.32 -0.75 4.35 3.92 1ieiA1 LEU 175 HB2 0.09 0.42 -0.01 -0.04 1.64 2.09 1ieiA1 LEU 175 HB3 0.06 -0.05 0.09 -0.04 1.64 1.70 1ieiA1 LEU 175 HG 0.15 0.17 0.09 -0.04 1.64 2.01 1ieiA1 LEU 175 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.89 1ieiA1 LEU 175 HD23 0.41 -0.07 -0.04 -0.04 0.89 1.16 1ieiA1 LYS 176 H -0.07 0.19 0.30 -0.55 8.42 8.29 1ieiA1 LYS 176 HA -0.21 0.12 0.47 -0.75 4.32 3.94 1ieiA1 LYS 176 HB2 -0.35 -0.05 0.07 -0.04 1.87 1.50 1ieiA1 LYS 176 HB3 -0.48 -0.01 0.09 -0.04 1.79 1.34 1ieiA1 LYS 176 HG2 -0.13 0.00 0.05 -0.04 1.46 1.35 1ieiA1 LYS 176 HG3 -0.10 0.12 0.22 -0.04 1.46 1.66 1ieiA1 LYS 176 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 1ieiA1 LYS 176 HD3 -0.09 -0.05 0.00 -0.04 1.68 1.51 1ieiA1 LYS 176 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.87 1ieiA1 LYS 176 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1ieiA1 TYR 177 H 0.02 0.07 -0.13 -0.55 8.29 7.70 1ieiA1 TYR 177 HA 0.03 0.19 0.91 -0.75 4.56 4.94 1ieiA1 TYR 177 HB2 -0.23 -0.08 0.00 -0.04 3.06 2.71 1ieiA1 TYR 177 HB3 -0.03 0.05 -0.08 -0.04 2.98 2.89 1ieiA1 TYR 177 HD2 -0.11 -0.08 0.06 -0.04 7.15 6.98 1ieiA1 TYR 177 HE2 -0.06 -0.00 0.02 -0.04 6.85 6.76 1ieiA1 LYS 178 H 0.26 0.14 0.09 -0.55 8.42 8.35 1ieiA1 LYS 178 HA 0.31 0.47 1.53 -0.75 4.32 5.87 1ieiA1 LYS 178 HB2 0.12 -0.03 0.04 -0.04 1.87 1.95 1ieiA1 LYS 178 HB3 0.11 0.02 -0.04 -0.04 1.79 1.84 1ieiA1 LYS 178 HG2 0.06 0.06 0.05 -0.04 1.46 1.59 1ieiA1 LYS 178 HG3 0.10 0.04 -0.01 -0.04 1.46 1.54 1ieiA1 LYS 178 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 1ieiA1 LYS 178 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1ieiA1 LYS 178 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.88 1ieiA1 LYS 178 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1ieiA1 PRO 179 HA 0.28 0.22 0.79 -0.51 4.44 5.21 1ieiA1 PRO 179 HB2 -0.17 0.02 0.02 -0.04 2.28 2.11 1ieiA1 PRO 179 HB3 -0.39 -0.06 0.09 -0.04 2.02 1.63 1ieiA1 PRO 179 HG2 -0.20 0.03 0.03 -0.04 2.03 1.85 1ieiA1 PRO 179 HG3 -0.60 -0.00 0.03 -0.04 2.03 1.41 1ieiA1 PRO 179 HD2 0.00 0.06 0.14 -0.04 3.68 3.85 1ieiA1 PRO 179 HD3 0.04 0.18 0.10 -0.04 3.65 3.92 1ieiA1 ALA 180 H 0.13 0.67 0.50 -0.55 8.40 9.15 1ieiA1 ALA 180 HA 0.05 -0.00 0.63 -0.75 4.34 4.27 1ieiA1 ALA 180 HB3 0.08 -0.04 0.14 -0.04 1.41 1.55 1ieiA1 VAL 181 H 0.03 0.10 0.13 -0.55 8.24 7.95 1ieiA1 VAL 181 HA -0.01 0.38 0.92 -0.75 4.13 4.68 1ieiA1 VAL 181 HB 0.03 -0.10 -0.29 -0.04 2.12 1.72 1ieiA1 VAL 181 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.69 1ieiA1 VAL 181 HG23 0.00 0.01 -0.23 -0.04 0.95 0.70 1ieiA1 ASN 182 H -0.01 0.79 0.25 -0.55 8.53 9.01 1ieiA1 ASN 182 HA -0.05 0.21 1.00 -0.75 4.76 5.16 1ieiA1 ASN 182 HB2 -0.02 0.05 0.04 -0.04 2.88 2.91 1ieiA1 ASN 182 HB3 0.02 0.00 0.20 -0.04 2.79 2.97 1ieiA1 ASN 182 HD21 0.09 0.13 -0.02 -0.04 7.03 7.18 1ieiA1 ASN 182 HD22 0.06 0.03 -0.03 -0.04 7.74 7.76 1ieiA1 GLN 183 H 0.00 0.28 -0.00 -0.55 8.47 8.21 1ieiA1 GLN 183 HA 0.08 0.18 0.83 -0.75 4.36 4.69 1ieiA1 GLN 183 HB2 0.04 -0.05 0.00 -0.04 2.15 2.10 1ieiA1 GLN 183 HB3 0.04 -0.06 0.17 -0.04 2.02 2.13 1ieiA1 GLN 183 HG2 0.28 0.09 -0.12 -0.04 2.40 2.61 1ieiA1 GLN 183 HG3 0.13 0.01 -0.01 -0.04 2.39 2.47 1ieiA1 GLN 183 HE21 0.05 -0.04 -0.14 -0.04 6.97 6.81 1ieiA1 GLN 183 HE22 0.07 0.01 -0.14 -0.04 7.69 7.60 1ieiA1 ILE 184 H 0.05 0.35 0.28 -0.55 8.25 8.37 1ieiA1 ILE 184 HA 0.08 0.15 0.99 -0.75 4.18 4.64 1ieiA1 ILE 184 HB -0.07 0.03 -0.01 -0.04 1.89 1.80 1ieiA1 ILE 184 HG12 0.02 0.12 0.00 -0.04 1.49 1.59 1ieiA1 ILE 184 HG13 -0.04 -0.03 -0.15 -0.04 1.21 0.95 1ieiA1 ILE 184 HG23 0.09 -0.04 -0.10 -0.04 0.93 0.84 1ieiA1 ILE 184 HD13 -0.00 0.02 -0.15 -0.04 0.88 0.71 1ieiA1 GLU 185 H -0.54 0.06 0.10 -0.55 8.60 7.67 1ieiA1 GLU 185 HA -0.67 0.37 1.86 -0.75 4.29 5.10 1ieiA1 GLU 185 HB2 -0.50 0.19 -0.08 -0.04 2.09 1.67 1ieiA1 GLU 185 HB3 -1.90 -0.11 -0.05 -0.04 1.99 -0.11 1ieiA1 GLU 185 HG2 -0.39 -0.07 0.06 -0.04 2.34 1.90 1ieiA1 GLU 185 HG3 -0.40 0.05 -0.04 -0.04 2.34 1.91 1ieiA1 CYS 186 H -0.21 0.38 0.23 -0.55 8.50 8.35 1ieiA1 CYS 186 HA -0.37 0.03 0.12 -0.75 4.58 3.61 1ieiA1 CYS 186 HB2 -0.13 0.20 0.21 -0.04 2.97 3.21 1ieiA1 CYS 186 HB3 -0.13 -0.07 -0.31 -0.04 2.97 2.42 1ieiA1 HIS 187 H -0.02 0.46 0.13 -0.55 8.41 8.43 1ieiA1 HIS 187 HA 0.18 0.17 0.41 -0.75 4.63 4.64 1ieiA1 HIS 187 HB2 0.06 0.00 0.11 -0.04 3.26 3.39 1ieiA1 HIS 187 HB3 0.07 0.31 0.04 -0.04 3.20 3.57 1ieiA1 HIS 187 HD2 0.04 0.18 -0.11 -0.04 6.97 7.04 1ieiA1 HIS 187 HE1 0.26 0.19 -0.29 -0.04 7.75 7.86 1ieiA1 PRO 188 HA 0.24 0.17 0.43 -0.51 4.44 4.76 1ieiA1 PRO 188 HB2 -0.33 -0.08 0.05 -0.04 2.28 1.88 1ieiA1 PRO 188 HB3 -0.04 0.13 0.15 -0.04 2.02 2.22 1ieiA1 PRO 188 HG2 -0.29 -0.01 0.08 -0.04 2.03 1.77 1ieiA1 PRO 188 HG3 -0.47 0.12 0.03 -0.04 2.03 1.67 1ieiA1 PRO 188 HD2 -0.06 0.04 0.18 -0.04 3.68 3.79 1ieiA1 PRO 188 HD3 0.24 0.23 0.21 -0.04 3.65 4.28 1ieiA1 TYR 189 H 0.05 0.04 -0.29 -0.55 8.29 7.54 1ieiA1 TYR 189 HA 0.32 0.74 1.48 -0.75 4.56 6.35 1ieiA1 TYR 189 HB2 0.70 0.05 0.13 -0.04 3.06 3.89 1ieiA1 TYR 189 HB3 0.25 -0.15 0.36 -0.04 2.98 3.39 1ieiA1 TYR 189 HD2 -0.16 0.37 -0.14 -0.04 7.15 7.17 1ieiA1 TYR 189 HE2 -0.02 -0.09 -0.10 -0.04 6.85 6.60 1ieiA1 LEU 190 H 0.15 0.20 -0.16 -0.55 8.37 8.01 1ieiA1 LEU 190 HA 0.21 -0.07 -0.66 -0.75 4.35 3.08 1ieiA1 LEU 190 HB2 0.04 -0.12 -0.06 -0.04 1.64 1.45 1ieiA1 LEU 190 HB3 0.10 -0.04 0.08 -0.04 1.64 1.74 1ieiA1 LEU 190 HG -0.13 0.10 -0.08 -0.04 1.64 1.48 1ieiA1 LEU 190 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.64 1ieiA1 LEU 190 HD23 -0.33 0.01 -0.24 -0.04 0.89 0.30 1ieiA1 THR 191 H 0.13 0.10 0.03 -0.55 8.28 7.99 1ieiA1 THR 191 HA 0.09 0.24 0.41 -0.75 4.39 4.37 1ieiA1 THR 191 HB 0.08 0.03 0.01 -0.04 4.32 4.41 1ieiA1 THR 191 HG23 0.26 0.03 0.02 -0.04 1.22 1.48 1ieiA1 GLN 192 H 0.04 -0.03 -0.19 -0.55 8.47 7.74 1ieiA1 GLN 192 HA 0.02 -0.06 0.29 -0.75 4.36 3.86 1ieiA1 GLN 192 HB2 -0.00 0.06 0.15 -0.04 2.15 2.31 1ieiA1 GLN 192 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 1ieiA1 GLN 192 HG2 -0.02 -0.11 -0.26 -0.04 2.40 1.96 1ieiA1 GLN 192 HG3 -0.05 0.22 -0.41 -0.04 2.39 2.11 1ieiA1 GLN 192 HE21 -0.07 -0.15 -0.04 -0.04 6.97 6.67 1ieiA1 GLN 192 HE22 -0.14 0.48 0.03 -0.04 7.69 8.03 1ieiA1 GLU 193 H 0.01 0.09 -0.08 -0.55 8.60 8.07 1ieiA1 GLU 193 HA -0.04 0.20 0.32 -0.75 4.29 4.02 1ieiA1 GLU 193 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.09 1ieiA1 GLU 193 HB3 -0.04 0.04 -0.05 -0.04 1.99 1.90 1ieiA1 GLU 193 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1ieiA1 GLU 193 HG3 -0.00 0.07 0.00 -0.04 2.34 2.36 1ieiA1 LYS 194 H -0.09 -0.01 -0.30 -0.55 8.42 7.47 1ieiA1 LYS 194 HA -0.23 0.25 0.50 -0.75 4.32 4.10 1ieiA1 LYS 194 HB2 -0.83 -0.02 -0.04 -0.04 1.87 0.95 1ieiA1 LYS 194 HB3 -0.39 0.07 0.05 -0.04 1.79 1.48 1ieiA1 LYS 194 HG2 -0.11 0.06 -0.02 -0.04 1.46 1.34 1ieiA1 LYS 194 HG3 -0.09 -0.06 -0.00 -0.04 1.46 1.26 1ieiA1 LYS 194 HD2 -0.08 -0.05 -0.06 -0.04 1.69 1.47 1ieiA1 LYS 194 HD3 0.04 -0.00 -0.07 -0.04 1.68 1.61 1ieiA1 LYS 194 HE2 0.08 0.07 -0.09 -0.04 2.99 3.00 1ieiA1 LYS 194 HE3 0.03 0.06 -0.03 -0.04 2.99 3.01 1ieiA1 LEU 195 H -0.09 0.02 -0.09 -0.55 8.37 7.66 1ieiA1 LEU 195 HA 0.00 0.22 1.03 -0.75 4.35 4.84 1ieiA1 LEU 195 HB2 0.45 0.00 0.10 -0.04 1.64 2.15 1ieiA1 LEU 195 HB3 0.26 -0.17 0.10 -0.04 1.64 1.78 1ieiA1 LEU 195 HG 0.17 0.10 0.02 -0.04 1.64 1.89 1ieiA1 LEU 195 HD13 0.22 -0.04 -0.01 -0.04 0.93 1.06 1ieiA1 LEU 195 HD23 0.07 0.03 -0.15 -0.04 0.89 0.80 1ieiA1 ILE 196 H -0.05 0.44 -0.24 -0.55 8.25 7.85 1ieiA1 ILE 196 HA -0.03 0.10 0.78 -0.75 4.18 4.27 1ieiA1 ILE 196 HB -0.06 0.16 0.22 -0.04 1.89 2.17 1ieiA1 ILE 196 HG12 -0.05 -0.02 0.07 -0.04 1.49 1.44 1ieiA1 ILE 196 HG13 -0.07 -0.04 0.02 -0.04 1.21 1.08 1ieiA1 ILE 196 HG23 -0.06 -0.03 -0.04 -0.04 0.93 0.77 1ieiA1 ILE 196 HD13 -0.06 0.01 0.05 -0.04 0.88 0.83 1ieiA1 GLN 197 H -0.09 0.22 -0.04 -0.55 8.47 8.01 1ieiA1 GLN 197 HA -0.05 0.59 1.11 -0.75 4.36 5.25 1ieiA1 GLN 197 HB2 -0.07 -0.05 0.17 -0.04 2.15 2.16 1ieiA1 GLN 197 HB3 -0.05 -0.06 0.29 -0.04 2.02 2.16 1ieiA1 GLN 197 HG2 -0.04 -0.06 0.06 -0.04 2.40 2.31 1ieiA1 GLN 197 HG3 -0.05 0.19 -0.07 -0.04 2.39 2.43 1ieiA1 GLN 197 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 1ieiA1 GLN 197 HE22 -0.04 -0.03 0.04 -0.04 7.69 7.61 1ieiA1 TYR 198 H 0.04 0.09 -0.49 -0.55 8.29 7.38 1ieiA1 TYR 198 HA 0.04 0.09 0.21 -0.75 4.56 4.14 1ieiA1 TYR 198 HB2 0.12 0.06 0.13 -0.04 3.06 3.33 1ieiA1 TYR 198 HB3 0.17 -0.07 0.09 -0.04 2.98 3.13 1ieiA1 TYR 198 HD2 0.24 0.01 -0.02 -0.04 7.15 7.34 1ieiA1 TYR 198 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.85 1ieiA1 CYS 199 H -0.06 0.65 0.06 -0.55 8.50 8.60 1ieiA1 CYS 199 HA -0.13 0.31 1.04 -0.75 4.58 5.05 1ieiA1 CYS 199 HB2 0.11 0.15 -0.03 -0.04 2.97 3.16 1ieiA1 CYS 199 HB3 0.01 0.04 0.10 -0.04 2.97 3.09 1ieiA1 GLN 200 H -0.12 -0.00 0.23 -0.55 8.47 8.03 1ieiA1 GLN 200 HA -0.06 -0.04 0.21 -0.75 4.36 3.71 1ieiA1 GLN 200 HB2 -0.04 0.24 -0.13 -0.04 2.15 2.17 1ieiA1 GLN 200 HB3 -0.04 0.01 -0.02 -0.04 2.02 1.93 1ieiA1 GLN 200 HG2 -0.05 0.01 -0.07 -0.04 2.40 2.25 1ieiA1 GLN 200 HG3 -0.05 -0.07 -0.09 -0.04 2.39 2.14 1ieiA1 GLN 200 HE21 -0.05 0.23 0.08 -0.04 6.97 7.18 1ieiA1 GLN 200 HE22 -0.05 -0.11 -0.04 -0.04 7.69 7.45 1ieiA1 SER 201 H -0.09 -0.13 -0.14 -0.55 8.46 7.56 1ieiA1 SER 201 HA -0.07 0.01 0.09 -0.75 4.49 3.78 1ieiA1 SER 201 HB2 -0.06 -0.10 0.20 -0.04 3.95 3.94 1ieiA1 SER 201 HB3 -0.08 0.13 0.04 -0.04 3.93 3.97 1ieiA1 LYS 202 H -0.06 0.07 0.04 -0.55 8.42 7.92 1ieiA1 LYS 202 HA -0.07 0.09 0.37 -0.75 4.32 3.96 1ieiA1 LYS 202 HB2 -0.18 0.06 -0.23 -0.04 1.87 1.48 1ieiA1 LYS 202 HB3 -0.11 0.03 -0.11 -0.04 1.79 1.56 1ieiA1 LYS 202 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.32 1ieiA1 LYS 202 HG3 -0.05 0.14 -0.20 -0.04 1.46 1.32 1ieiA1 LYS 202 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1ieiA1 LYS 202 HD3 -0.04 0.08 -0.14 -0.04 1.68 1.54 1ieiA1 LYS 202 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 1ieiA1 LYS 202 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1ieiA1 GLY 203 H -0.07 0.20 0.01 -0.55 8.43 8.02 1ieiA1 GLY 203 HA2 -0.07 -0.10 -0.60 -0.51 4.01 2.73 1ieiA1 GLY 203 HA3 -0.04 0.07 0.23 -0.51 4.01 3.76 1ieiA1 ILE 204 H -0.07 0.02 -0.06 -0.55 8.25 7.58 1ieiA1 ILE 204 HA -0.02 0.14 0.82 -0.75 4.18 4.36 1ieiA1 ILE 204 HB -0.06 0.05 -0.10 -0.04 1.89 1.74 1ieiA1 ILE 204 HG12 -0.02 0.56 -0.02 -0.04 1.49 1.97 1ieiA1 ILE 204 HG13 -0.04 -0.28 -0.20 -0.04 1.21 0.65 1ieiA1 ILE 204 HG23 -0.03 0.03 -0.38 -0.04 0.93 0.50 1ieiA1 ILE 204 HD13 -0.07 -0.05 -0.10 -0.04 0.88 0.62 1ieiA1 VAL 205 H -0.01 0.73 0.46 -0.55 8.24 8.86 1ieiA1 VAL 205 HA -0.02 0.19 0.90 -0.75 4.13 4.44 1ieiA1 VAL 205 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1ieiA1 VAL 205 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 1ieiA1 VAL 205 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1ieiA1 VAL 206 H -0.02 0.29 0.19 -0.55 8.24 8.14 1ieiA1 VAL 206 HA 0.00 0.13 1.23 -0.75 4.13 4.74 1ieiA1 VAL 206 HB -0.03 0.02 0.12 -0.04 2.12 2.20 1ieiA1 VAL 206 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 1ieiA1 VAL 206 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 1ieiA1 THR 207 H 0.03 0.18 -0.01 -0.55 8.28 7.93 1ieiA1 THR 207 HA 0.04 0.25 1.07 -0.75 4.39 4.99 1ieiA1 THR 207 HB 0.10 -0.12 0.04 -0.04 4.32 4.30 1ieiA1 THR 207 HG23 0.12 -0.01 -0.41 -0.04 1.22 0.87 1ieiA1 ALA 208 H 0.02 0.49 0.23 -0.55 8.40 8.59 1ieiA1 ALA 208 HA -0.02 0.23 0.69 -0.75 4.34 4.48 1ieiA1 ALA 208 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1ieiA1 TYR 209 H 0.10 0.57 0.27 -0.55 8.29 8.69 1ieiA1 TYR 209 HA 0.09 0.19 1.17 -0.75 4.56 5.25 1ieiA1 TYR 209 HB2 0.15 -0.16 0.14 -0.04 3.06 3.15 1ieiA1 TYR 209 HB3 0.09 0.05 0.01 -0.04 2.98 3.09 1ieiA1 TYR 209 HD2 0.11 0.05 -0.33 -0.04 7.15 6.94 1ieiA1 TYR 209 HE2 0.07 0.05 -0.10 -0.04 6.85 6.84 1ieiA1 SER 210 H 0.43 0.09 0.11 -0.55 8.46 8.54 1ieiA1 SER 210 HA 0.25 -0.01 0.32 -0.75 4.49 4.30 1ieiA1 SER 210 HB2 0.26 0.13 0.06 -0.04 3.95 4.36 1ieiA1 SER 210 HB3 0.26 -0.11 -0.01 -0.04 3.93 4.03 1ieiA1 PRO 211 HA 0.16 0.32 0.19 -0.51 4.44 4.60 1ieiA1 PRO 211 HB2 0.11 0.06 -0.10 -0.04 2.28 2.30 1ieiA1 PRO 211 HB3 0.10 0.16 0.02 -0.04 2.02 2.25 1ieiA1 PRO 211 HG2 0.10 -0.06 -0.04 -0.04 2.03 1.99 1ieiA1 PRO 211 HG3 0.10 0.08 -0.13 -0.04 2.03 2.04 1ieiA1 PRO 211 HD2 0.14 -0.04 0.05 -0.04 3.68 3.79 1ieiA1 PRO 211 HD3 0.15 0.24 -0.08 -0.04 3.65 3.92 1ieiA1 LEU 212 H 0.11 -0.00 -0.54 -0.55 8.37 7.39 1ieiA1 LEU 212 HA 0.05 0.19 0.62 -0.75 4.35 4.46 1ieiA1 LEU 212 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 1ieiA1 LEU 212 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 1ieiA1 LEU 212 HG 0.07 -0.04 -0.11 -0.04 1.64 1.53 1ieiA1 LEU 212 HD13 0.04 0.01 0.00 -0.04 0.93 0.95 1ieiA1 LEU 212 HD23 0.05 0.04 -0.09 -0.04 0.89 0.85 1ieiA1 GLY 213 H 0.10 0.48 -0.44 -0.55 8.43 8.02 1ieiA1 GLY 213 HA2 -0.00 0.10 0.27 -0.51 4.01 3.87 1ieiA1 GLY 213 HA3 0.02 -0.04 0.48 -0.51 4.01 3.96 1ieiA1 SER 214 H 0.07 -0.08 -0.50 -0.55 8.46 7.41 1ieiA1 SER 214 HA -0.01 -0.03 0.31 -0.75 4.49 4.01 1ieiA1 SER 214 HB2 0.17 -0.07 -0.12 -0.04 3.95 3.88 1ieiA1 SER 214 HB3 0.05 0.16 0.12 -0.04 3.93 4.21 1ieiA1 PRO 215 HA -0.05 0.28 0.67 -0.51 4.44 4.83 1ieiA1 PRO 215 HB2 -0.03 0.04 0.07 -0.04 2.28 2.31 1ieiA1 PRO 215 HB3 0.00 0.05 0.02 -0.04 2.02 2.06 1ieiA1 PRO 215 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.94 1ieiA1 PRO 215 HG3 -0.01 -0.00 0.02 -0.04 2.03 2.00 1ieiA1 PRO 215 HD2 -0.04 0.03 0.12 -0.04 3.68 3.75 1ieiA1 PRO 215 HD3 0.00 0.23 -0.09 -0.04 3.65 3.76 1ieiA1 ASP 216 H -0.18 0.04 -0.18 -0.55 8.40 7.53 1ieiA1 ASP 216 HA -0.19 0.46 1.14 -0.75 4.63 5.29 1ieiA1 ASP 216 HB2 -0.22 0.04 0.19 -0.04 2.71 2.68 1ieiA1 ASP 216 HB3 -0.17 -0.02 0.04 -0.04 2.70 2.51 1ieiA1 ARG 217 H -0.34 0.28 -0.39 -0.55 8.46 7.46 1ieiA1 ARG 217 HA -0.75 0.08 0.57 -0.75 4.34 3.49 1ieiA1 ARG 217 HB2 -1.68 -0.05 -0.02 -0.04 1.90 0.11 1ieiA1 ARG 217 HB3 -0.48 -0.03 0.05 -0.04 1.80 1.30 1ieiA1 ARG 217 HG2 -0.27 0.43 0.17 -0.04 1.67 1.96 1ieiA1 ARG 217 HG3 -0.53 -0.09 -0.03 -0.04 1.67 0.98 1ieiA1 ARG 217 HD2 -0.91 -0.05 0.06 -0.04 3.22 2.28 1ieiA1 ARG 217 HD3 -0.08 0.01 0.10 -0.04 3.22 3.21 1ieiA1 PRO 218 HA -0.06 0.04 0.33 -0.51 4.44 4.24 1ieiA1 PRO 218 HB2 0.36 -0.03 -0.01 -0.04 2.28 2.57 1ieiA1 PRO 218 HB3 0.16 0.02 0.05 -0.04 2.02 2.21 1ieiA1 PRO 218 HG2 0.23 -0.02 0.06 -0.04 2.03 2.26 1ieiA1 PRO 218 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 1ieiA1 PRO 218 HD2 -0.45 -0.01 0.19 -0.04 3.68 3.37 1ieiA1 PRO 218 HD3 -0.41 0.41 0.35 -0.04 3.65 3.97 1ieiA1 TRP 219 H -0.14 0.07 -0.24 -0.55 7.97 7.11 1ieiA1 TRP 219 HA 0.04 0.08 0.75 -0.75 4.62 4.73 1ieiA1 TRP 219 HB2 0.05 -0.02 0.16 -0.04 3.23 3.38 1ieiA1 TRP 219 HB3 0.04 -0.06 0.08 -0.04 3.23 3.25 1ieiA1 TRP 219 HD1 0.08 -0.04 0.10 -0.04 7.22 7.33 1ieiA1 TRP 219 HE1 0.08 0.24 0.07 -0.04 10.20 10.54 1ieiA1 TRP 219 HE3 0.10 -0.06 -0.10 -0.04 7.59 7.50 1ieiA1 TRP 219 HZ2 0.23 0.08 0.34 -0.04 7.44 8.04 1ieiA1 TRP 219 HZ3 0.24 -0.04 -0.02 -0.04 7.13 7.27 1ieiA1 TRP 219 HH2 0.23 -0.06 0.05 -0.04 7.19 7.36 1ieiA1 ALA 220 H 0.02 0.24 -0.57 -0.55 8.40 7.54 1ieiA1 ALA 220 HA -0.07 0.12 0.25 -0.75 4.34 3.89 1ieiA1 ALA 220 HB3 -0.08 -0.01 -0.12 -0.04 1.41 1.15 1ieiA1 LYS 221 H 0.13 0.37 0.10 -0.55 8.42 8.46 1ieiA1 LYS 221 HA 0.04 0.56 1.39 -0.75 4.32 5.55 1ieiA1 LYS 221 HB2 0.06 -0.01 -0.14 -0.04 1.87 1.73 1ieiA1 LYS 221 HB3 0.06 -0.01 -0.08 -0.04 1.79 1.72 1ieiA1 LYS 221 HG2 0.14 -0.00 -0.07 -0.04 1.46 1.48 1ieiA1 LYS 221 HG3 0.11 0.04 0.03 -0.04 1.46 1.60 1ieiA1 LYS 221 HD2 0.08 -0.04 -0.07 -0.04 1.69 1.61 1ieiA1 LYS 221 HD3 0.09 -0.03 -0.03 -0.04 1.68 1.67 1ieiA1 LYS 221 HE2 0.06 0.08 -0.02 -0.04 2.99 3.08 1ieiA1 LYS 221 HE3 0.05 0.00 -0.07 -0.04 2.99 2.93 1ieiA1 PRO 222 HA 0.09 0.00 0.07 -0.51 4.44 4.09 1ieiA1 PRO 222 HB2 0.08 0.01 -0.33 -0.04 2.28 1.99 1ieiA1 PRO 222 HB3 0.11 0.05 -0.12 -0.04 2.02 2.02 1ieiA1 PRO 222 HG2 0.30 0.06 -0.03 -0.04 2.03 2.32 1ieiA1 PRO 222 HG3 0.25 0.00 0.05 -0.04 2.03 2.29 1ieiA1 PRO 222 HD2 0.14 0.16 -0.10 -0.04 3.68 3.84 1ieiA1 PRO 222 HD3 0.17 -0.02 0.22 -0.04 3.65 3.98 1ieiA1 GLU 223 H 0.02 0.36 0.21 -0.55 8.60 8.65 1ieiA1 GLU 223 HA 0.00 -0.13 0.44 -0.75 4.29 3.84 1ieiA1 GLU 223 HB2 0.01 0.08 0.36 -0.04 2.09 2.50 1ieiA1 GLU 223 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 1ieiA1 GLU 223 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.29 1ieiA1 GLU 223 HG3 -0.00 0.02 0.14 -0.04 2.34 2.46 1ieiA1 ASP 224 H -0.02 0.10 0.08 -0.55 8.40 8.01 1ieiA1 ASP 224 HA -0.07 -0.04 0.22 -0.75 4.63 3.99 1ieiA1 ASP 224 HB2 -0.06 -0.06 -0.07 -0.04 2.71 2.48 1ieiA1 ASP 224 HB3 -0.05 0.35 0.49 -0.04 2.70 3.45 1ieiA1 PRO 225 HA -0.17 -0.06 -0.18 -0.51 4.44 3.51 1ieiA1 PRO 225 HB2 -1.10 0.06 0.03 -0.04 2.28 1.23 1ieiA1 PRO 225 HB3 -0.60 -0.04 0.04 -0.04 2.02 1.37 1ieiA1 PRO 225 HG2 -0.86 0.08 0.06 -0.04 2.03 1.27 1ieiA1 PRO 225 HG3 -0.44 0.01 0.10 -0.04 2.03 1.66 1ieiA1 PRO 225 HD2 -0.09 0.15 -0.02 -0.04 3.68 3.69 1ieiA1 PRO 225 HD3 -0.14 0.15 0.14 -0.04 3.65 3.76 1ieiA1 SER 226 H -0.04 0.10 -0.16 -0.55 8.46 7.82 1ieiA1 SER 226 HA 0.02 0.38 1.25 -0.75 4.49 5.39 1ieiA1 SER 226 HB2 -0.02 -0.00 -0.03 -0.04 3.95 3.86 1ieiA1 SER 226 HB3 -0.00 -0.09 -0.04 -0.04 3.93 3.76 1ieiA1 LEU 227 H 0.02 0.29 0.03 -0.55 8.37 8.17 1ieiA1 LEU 227 HA -0.01 0.02 0.24 -0.75 4.35 3.85 1ieiA1 LEU 227 HB2 -0.04 0.08 -0.06 -0.04 1.64 1.58 1ieiA1 LEU 227 HB3 -0.05 0.04 -0.24 -0.04 1.64 1.35 1ieiA1 LEU 227 HG -0.34 -0.01 -0.04 -0.04 1.64 1.21 1ieiA1 LEU 227 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1ieiA1 LEU 227 HD23 -0.44 -0.02 -0.01 -0.04 0.89 0.38 1ieiA1 LEU 228 H 0.01 0.17 -0.19 -0.55 8.37 7.81 1ieiA1 LEU 228 HA 0.00 0.06 0.57 -0.75 4.35 4.23 1ieiA1 LEU 228 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 1ieiA1 LEU 228 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 1ieiA1 LEU 228 HG 0.01 0.09 0.02 -0.04 1.64 1.72 1ieiA1 LEU 228 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1ieiA1 LEU 228 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1ieiA1 GLU 229 H 0.00 0.21 -0.41 -0.55 8.60 7.85 1ieiA1 GLU 229 HA -0.00 0.18 0.72 -0.75 4.29 4.44 1ieiA1 GLU 229 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 1ieiA1 GLU 229 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1ieiA1 GLU 229 HG2 -0.00 -0.16 -0.13 -0.04 2.34 2.00 1ieiA1 GLU 229 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 1ieiA1 ASP 230 H 0.01 0.31 -0.37 -0.55 8.40 7.81 1ieiA1 ASP 230 HA 0.00 0.34 1.05 -0.75 4.63 5.27 1ieiA1 ASP 230 HB2 0.06 0.05 -0.21 -0.04 2.71 2.57 1ieiA1 ASP 230 HB3 0.06 0.07 0.09 -0.04 2.70 2.89 1ieiA1 PRO 231 HA -0.00 0.07 0.23 -0.51 4.44 4.23 1ieiA1 PRO 231 HB2 -0.02 -0.00 0.08 -0.04 2.28 2.30 1ieiA1 PRO 231 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1ieiA1 PRO 231 HG2 -0.04 0.05 0.09 -0.04 2.03 2.10 1ieiA1 PRO 231 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 1ieiA1 PRO 231 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 1ieiA1 PRO 231 HD3 -0.02 0.35 0.36 -0.04 3.65 4.30 1ieiA1 ARG 232 H 0.04 0.13 -0.20 -0.55 8.46 7.87 1ieiA1 ARG 232 HA 0.06 0.15 0.44 -0.75 4.34 4.24 1ieiA1 ARG 232 HB2 0.30 0.04 -0.03 -0.04 1.90 2.17 1ieiA1 ARG 232 HB3 0.22 0.03 0.08 -0.04 1.80 2.08 1ieiA1 ARG 232 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 1ieiA1 ARG 232 HG3 -0.01 -0.10 0.02 -0.04 1.67 1.53 1ieiA1 ARG 232 HD2 -0.15 0.04 -0.03 -0.04 3.22 3.04 1ieiA1 ARG 232 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.05 1ieiA1 ILE 233 H 0.08 0.28 -0.28 -0.55 8.25 7.79 1ieiA1 ILE 233 HA 0.02 0.09 0.75 -0.75 4.18 4.29 1ieiA1 ILE 233 HB 0.09 -0.05 0.05 -0.04 1.89 1.94 1ieiA1 ILE 233 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 1ieiA1 ILE 233 HG13 -0.06 0.00 0.03 -0.04 1.21 1.13 1ieiA1 ILE 233 HG23 0.02 0.12 0.13 -0.04 0.93 1.16 1ieiA1 ILE 233 HD13 -0.04 0.05 0.01 -0.04 0.88 0.86 1ieiA1 LYS 234 H 0.02 0.40 0.07 -0.55 8.42 8.35 1ieiA1 LYS 234 HA -0.01 -0.04 0.46 -0.75 4.32 3.97 1ieiA1 LYS 234 HB2 0.00 0.10 0.02 -0.04 1.87 1.95 1ieiA1 LYS 234 HB3 0.00 0.17 0.03 -0.04 1.79 1.96 1ieiA1 LYS 234 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1ieiA1 LYS 234 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1ieiA1 LYS 234 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.63 1ieiA1 LYS 234 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.56 1ieiA1 LYS 234 HE2 -0.00 -0.01 -0.37 -0.04 2.99 2.57 1ieiA1 LYS 234 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1ieiA1 ALA 235 H 0.01 0.28 -0.48 -0.55 8.40 7.66 1ieiA1 ALA 235 HA -0.03 0.09 0.76 -0.75 4.34 4.40 1ieiA1 ALA 235 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1ieiA1 ILE 236 H -0.00 0.28 0.03 -0.55 8.25 8.00 1ieiA1 ILE 236 HA -0.03 -0.01 0.54 -0.75 4.18 3.93 1ieiA1 ILE 236 HB 0.02 0.17 0.12 -0.04 1.89 2.16 1ieiA1 ILE 236 HG12 -0.01 0.09 0.36 -0.04 1.49 1.89 1ieiA1 ILE 236 HG13 -0.06 -0.04 0.11 -0.04 1.21 1.18 1ieiA1 ILE 236 HG23 0.14 -0.02 -0.06 -0.04 0.93 0.95 1ieiA1 ILE 236 HD13 -0.08 -0.03 0.09 -0.04 0.88 0.82 1ieiA1 ALA 237 H -0.00 0.31 -0.44 -0.55 8.40 7.72 1ieiA1 ALA 237 HA 0.00 -0.01 0.06 -0.75 4.34 3.64 1ieiA1 ALA 237 HB3 -0.02 0.05 -0.17 -0.04 1.41 1.23 1ieiA1 ALA 238 H -0.04 0.48 0.04 -0.55 8.40 8.33 1ieiA1 ALA 238 HA -0.05 0.04 0.65 -0.75 4.34 4.22 1ieiA1 ALA 238 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1ieiA1 LYS 239 H -0.13 0.65 -0.12 -0.55 8.42 8.26 1ieiA1 LYS 239 HA -0.14 0.00 0.35 -0.75 4.32 3.78 1ieiA1 LYS 239 HB2 -0.27 0.24 0.20 -0.04 1.87 1.99 1ieiA1 LYS 239 HB3 -0.60 -0.05 -0.02 -0.04 1.79 1.08 1ieiA1 LYS 239 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.30 1ieiA1 LYS 239 HG3 -0.14 -0.06 0.01 -0.04 1.46 1.23 1ieiA1 LYS 239 HD2 -0.13 0.03 0.11 -0.04 1.69 1.66 1ieiA1 LYS 239 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 1ieiA1 LYS 239 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1ieiA1 LYS 239 HE3 -0.08 -0.04 0.01 -0.04 2.99 2.84 1ieiA1 HIS 240 H -0.14 0.19 -0.58 -0.55 8.41 7.34 1ieiA1 HIS 240 HA -0.05 0.19 0.87 -0.75 4.63 4.89 1ieiA1 HIS 240 HB2 -0.26 -0.01 -0.00 -0.04 3.26 2.95 1ieiA1 HIS 240 HB3 -0.26 -0.02 0.10 -0.04 3.20 2.98 1ieiA1 HIS 240 HD2 0.07 0.03 -0.13 -0.04 6.97 6.89 1ieiA1 HIS 240 HE1 0.06 -0.07 0.03 -0.04 7.75 7.73 1ieiA1 ASN 241 H -0.07 0.34 -0.38 -0.55 8.53 7.88 1ieiA1 ASN 241 HA -0.07 0.08 0.31 -0.75 4.76 4.32 1ieiA1 ASN 241 HB2 -0.04 -0.01 0.05 -0.04 2.88 2.84 1ieiA1 ASN 241 HB3 -0.05 0.02 0.07 -0.04 2.79 2.79 1ieiA1 ASN 241 HD21 -0.03 -0.08 0.03 -0.04 7.03 6.91 1ieiA1 ASN 241 HD22 -0.04 0.07 0.09 -0.04 7.74 7.81 1ieiA1 LYS 242 H -0.15 0.22 -0.50 -0.55 8.42 7.44 1ieiA1 LYS 242 HA -0.19 0.15 0.91 -0.75 4.32 4.44 1ieiA1 LYS 242 HB2 -0.53 -0.06 -0.06 -0.04 1.87 1.17 1ieiA1 LYS 242 HB3 -0.43 -0.11 0.07 -0.04 1.79 1.28 1ieiA1 LYS 242 HG2 -1.10 0.06 -0.05 -0.04 1.46 0.33 1ieiA1 LYS 242 HG3 -1.78 -0.05 -0.04 -0.04 1.46 -0.44 1ieiA1 LYS 242 HD2 -0.26 0.15 -0.16 -0.04 1.69 1.38 1ieiA1 LYS 242 HD3 -0.32 -0.08 -0.04 -0.04 1.68 1.20 1ieiA1 LYS 242 HE2 -0.17 -0.05 0.12 -0.04 2.99 2.85 1ieiA1 LYS 242 HE3 -0.10 -0.03 0.04 -0.04 2.99 2.86 1ieiA1 THR 243 H -0.11 0.13 0.10 -0.55 8.28 7.85 1ieiA1 THR 243 HA -0.05 0.46 1.43 -0.75 4.39 5.48 1ieiA1 THR 243 HB -0.02 -0.17 0.19 -0.04 4.32 4.29 1ieiA1 THR 243 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.16 1ieiA1 THR 244 H -0.01 0.18 0.11 -0.55 8.28 8.01 1ieiA1 THR 244 HA 0.01 0.13 0.41 -0.75 4.39 4.18 1ieiA1 THR 244 HB 0.00 0.05 -0.03 -0.04 4.32 4.31 1ieiA1 THR 244 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 1ieiA1 ALA 245 H 0.01 0.12 -0.01 -0.55 8.40 7.97 1ieiA1 ALA 245 HA 0.04 0.08 0.55 -0.75 4.34 4.25 1ieiA1 ALA 245 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 1ieiA1 GLN 246 H 0.02 0.01 -0.34 -0.55 8.47 7.62 1ieiA1 GLN 246 HA 0.08 0.06 0.37 -0.75 4.36 4.11 1ieiA1 GLN 246 HB2 -0.03 0.18 0.03 -0.04 2.15 2.29 1ieiA1 GLN 246 HB3 0.16 0.06 0.02 -0.04 2.02 2.22 1ieiA1 GLN 246 HG2 0.03 0.11 -0.04 -0.04 2.40 2.45 1ieiA1 GLN 246 HG3 0.00 -0.21 0.01 -0.04 2.39 2.15 1ieiA1 GLN 246 HE21 -0.03 0.02 0.09 -0.04 6.97 7.01 1ieiA1 GLN 246 HE22 0.00 0.12 0.01 -0.04 7.69 7.79 1ieiA1 VAL 247 H 0.07 0.26 -0.43 -0.55 8.24 7.58 1ieiA1 VAL 247 HA 0.32 0.09 0.32 -0.75 4.13 4.11 1ieiA1 VAL 247 HB 0.05 0.01 0.10 -0.04 2.12 2.24 1ieiA1 VAL 247 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 1ieiA1 VAL 247 HG23 0.10 0.07 -0.23 -0.04 0.95 0.85 1ieiA1 LEU 248 H 0.07 0.44 -0.12 -0.55 8.37 8.20 1ieiA1 LEU 248 HA 0.09 -0.00 0.48 -0.75 4.35 4.17 1ieiA1 LEU 248 HB2 0.05 0.30 0.29 -0.04 1.64 2.23 1ieiA1 LEU 248 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 1ieiA1 LEU 248 HG 0.04 0.18 0.09 -0.04 1.64 1.91 1ieiA1 LEU 248 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.87 1ieiA1 LEU 248 HD23 0.00 -0.06 -0.19 -0.04 0.89 0.60 1ieiA1 ILE 249 H 0.08 0.54 -0.03 -0.55 8.25 8.29 1ieiA1 ILE 249 HA 0.06 0.00 0.48 -0.75 4.18 3.97 1ieiA1 ILE 249 HB 0.04 0.04 0.10 -0.04 1.89 2.03 1ieiA1 ILE 249 HG12 0.07 -0.04 -0.01 -0.04 1.49 1.46 1ieiA1 ILE 249 HG13 0.07 -0.06 -0.02 -0.04 1.21 1.15 1ieiA1 ILE 249 HG23 -0.03 0.04 -0.12 -0.04 0.93 0.77 1ieiA1 ILE 249 HD13 0.06 0.00 -0.13 -0.04 0.88 0.77 1ieiA1 ARG 250 H -0.00 0.40 0.01 -0.55 8.46 8.31 1ieiA1 ARG 250 HA -0.18 0.01 0.50 -0.75 4.34 3.92 1ieiA1 ARG 250 HB2 -0.31 0.06 0.17 -0.04 1.90 1.78 1ieiA1 ARG 250 HB3 -0.06 0.06 0.09 -0.04 1.80 1.85 1ieiA1 ARG 250 HG2 -0.69 -0.13 -0.08 -0.04 1.67 0.73 1ieiA1 ARG 250 HG3 -0.26 -0.06 -0.21 -0.04 1.67 1.09 1ieiA1 ARG 250 HD2 -0.47 0.01 0.13 -0.04 3.22 2.85 1ieiA1 ARG 250 HD3 -1.20 0.06 0.04 -0.04 3.22 2.08 1ieiA1 PHE 251 H 0.18 0.43 -0.38 -0.55 8.34 8.01 1ieiA1 PHE 251 HA -0.06 -0.08 0.41 -0.75 4.62 4.13 1ieiA1 PHE 251 HB2 -0.02 0.03 0.11 -0.04 3.15 3.22 1ieiA1 PHE 251 HB3 -0.01 0.24 0.13 -0.04 3.06 3.38 1ieiA1 PHE 251 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.22 1ieiA1 PHE 251 HE2 -0.00 -0.05 -0.23 -0.04 7.38 7.05 1ieiA1 PHE 251 HZ 0.00 0.03 -0.28 -0.04 7.32 7.03 1ieiA1 PRO 252 HA -0.33 0.04 0.62 -0.51 4.44 4.26 1ieiA1 PRO 252 HB2 -0.07 -0.02 -0.14 -0.04 2.28 2.01 1ieiA1 PRO 252 HB3 -0.11 -0.02 0.03 -0.04 2.02 1.88 1ieiA1 PRO 252 HG2 -0.01 0.12 0.09 -0.04 2.03 2.19 1ieiA1 PRO 252 HG3 0.03 -0.05 0.07 -0.04 2.03 2.04 1ieiA1 PRO 252 HD2 0.10 0.24 -0.01 -0.04 3.68 3.97 1ieiA1 PRO 252 HD3 0.10 0.05 0.12 -0.04 3.65 3.88 1ieiA1 MET 253 H -0.07 0.38 -0.16 -0.55 8.47 8.08 1ieiA1 MET 253 HA -0.05 0.22 0.23 -0.75 4.52 4.16 1ieiA1 MET 253 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1ieiA1 MET 253 HB3 -0.05 0.02 0.13 -0.04 2.03 2.09 1ieiA1 MET 253 HG2 -0.12 0.39 0.19 -0.04 2.63 3.05 1ieiA1 MET 253 HG3 -0.08 -0.07 -0.18 -0.04 2.56 2.19 1ieiA1 MET 253 HE3 -0.17 0.01 -0.10 -0.04 2.10 1.79 1ieiA1 GLN 254 H -0.12 0.39 -0.63 -0.55 8.47 7.57 1ieiA1 GLN 254 HA -0.07 0.10 0.45 -0.75 4.36 4.08 1ieiA1 GLN 254 HB2 -0.11 0.08 0.01 -0.04 2.15 2.09 1ieiA1 GLN 254 HB3 -0.06 0.03 0.00 -0.04 2.02 1.95 1ieiA1 GLN 254 HG2 -0.06 -0.03 0.10 -0.04 2.40 2.37 1ieiA1 GLN 254 HG3 -0.08 0.02 0.06 -0.04 2.39 2.35 1ieiA1 GLN 254 HE21 -0.06 0.26 0.07 -0.04 6.97 7.20 1ieiA1 GLN 254 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.57 1ieiA1 ARG 255 H -0.15 0.58 -0.20 -0.55 8.46 8.14 1ieiA1 ARG 255 HA -0.09 0.12 0.89 -0.75 4.34 4.50 1ieiA1 ARG 255 HB2 -0.25 0.10 0.15 -0.04 1.90 1.86 1ieiA1 ARG 255 HB3 -0.15 -0.05 0.15 -0.04 1.80 1.71 1ieiA1 ARG 255 HG2 -0.12 -0.06 0.01 -0.04 1.67 1.46 1ieiA1 ARG 255 HG3 -0.21 0.01 -0.15 -0.04 1.67 1.28 1ieiA1 ARG 255 HD2 -0.32 -0.06 -0.09 -0.04 3.22 2.72 1ieiA1 ARG 255 HD3 -0.66 0.04 -0.09 -0.04 3.22 2.47 1ieiA1 ASN 256 H -0.07 0.31 -0.31 -0.55 8.53 7.91 1ieiA1 ASN 256 HA -0.05 0.08 0.33 -0.75 4.76 4.36 1ieiA1 ASN 256 HB2 -0.05 0.01 -0.17 -0.04 2.88 2.63 1ieiA1 ASN 256 HB3 -0.04 -0.03 0.30 -0.04 2.79 2.97 1ieiA1 ASN 256 HD21 -0.03 -0.04 0.00 -0.04 7.03 6.93 1ieiA1 ASN 256 HD22 -0.03 -0.02 -0.00 -0.04 7.74 7.64 1ieiA1 LEU 257 H -0.07 0.24 0.00 -0.55 8.37 8.00 1ieiA1 LEU 257 HA -0.04 0.31 1.13 -0.75 4.35 5.01 1ieiA1 LEU 257 HB2 -0.09 0.12 -0.23 -0.04 1.64 1.40 1ieiA1 LEU 257 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.45 1ieiA1 LEU 257 HG -0.06 0.08 -0.09 -0.04 1.64 1.53 1ieiA1 LEU 257 HD13 -0.12 0.00 -0.25 -0.04 0.93 0.52 1ieiA1 LEU 257 HD23 -0.08 -0.04 -0.09 -0.04 0.89 0.64 1ieiA1 VAL 258 H -0.00 0.52 0.35 -0.55 8.24 8.55 1ieiA1 VAL 258 HA 0.03 0.36 0.94 -0.75 4.13 4.70 1ieiA1 VAL 258 HB 0.05 -0.16 -0.02 -0.04 2.12 1.95 1ieiA1 VAL 258 HG13 0.16 -0.00 -0.33 -0.04 0.97 0.76 1ieiA1 VAL 258 HG23 -0.00 0.03 -0.27 -0.04 0.95 0.67 1ieiA1 VAL 259 H 0.05 0.72 0.31 -0.55 8.24 8.77 1ieiA1 VAL 259 HA 0.05 0.20 0.80 -0.75 4.13 4.43 1ieiA1 VAL 259 HB 0.04 -0.07 0.21 -0.04 2.12 2.27 1ieiA1 VAL 259 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 1ieiA1 VAL 259 HG23 0.01 0.10 0.04 -0.04 0.95 1.05 1ieiA1 ILE 260 H 0.10 0.36 0.04 -0.55 8.25 8.19 1ieiA1 ILE 260 HA 0.04 0.67 1.60 -0.75 4.18 5.74 1ieiA1 ILE 260 HB 0.07 -0.12 0.05 -0.04 1.89 1.85 1ieiA1 ILE 260 HG12 0.11 0.05 -0.21 -0.04 1.49 1.40 1ieiA1 ILE 260 HG13 0.17 -0.03 0.10 -0.04 1.21 1.41 1ieiA1 ILE 260 HG23 -0.12 -0.00 -0.37 -0.04 0.93 0.40 1ieiA1 ILE 260 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.87 1ieiA1 PRO 261 HA 0.10 -0.10 0.74 -0.51 4.44 4.67 1ieiA1 PRO 261 HB2 0.12 0.00 -0.14 -0.04 2.28 2.23 1ieiA1 PRO 261 HB3 0.10 -0.04 0.03 -0.04 2.02 2.07 1ieiA1 PRO 261 HG2 0.25 0.04 -0.02 -0.04 2.03 2.26 1ieiA1 PRO 261 HG3 0.13 0.06 -0.02 -0.04 2.03 2.16 1ieiA1 PRO 261 HD2 0.10 0.52 0.06 -0.04 3.68 4.32 1ieiA1 PRO 261 HD3 0.09 0.04 -0.10 -0.04 3.65 3.64 1ieiA1 LYS 262 H 0.06 0.05 0.24 -0.55 8.42 8.22 1ieiA1 LYS 262 HA 0.01 0.42 1.15 -0.75 4.32 5.15 1ieiA1 LYS 262 HB2 0.03 -0.10 -0.07 -0.04 1.87 1.69 1ieiA1 LYS 262 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.76 1ieiA1 LYS 262 HG2 -0.05 0.15 -0.26 -0.04 1.46 1.26 1ieiA1 LYS 262 HG3 -0.07 -0.06 -0.35 -0.04 1.46 0.95 1ieiA1 LYS 262 HD2 -0.17 0.06 -0.07 -0.04 1.69 1.47 1ieiA1 LYS 262 HD3 -0.09 -0.10 -0.39 -0.04 1.68 1.06 1ieiA1 LYS 262 HE2 -0.10 -0.12 -0.39 -0.04 2.99 2.34 1ieiA1 LYS 262 HE3 -0.17 -0.01 -0.42 -0.04 2.99 2.35 1ieiA1 SER 263 H -0.03 0.45 0.12 -0.55 8.46 8.46 1ieiA1 SER 263 HA -0.04 0.07 -0.07 -0.75 4.49 3.69 1ieiA1 SER 263 HB2 -0.00 0.16 0.24 -0.04 3.95 4.31 1ieiA1 SER 263 HB3 0.01 0.06 -0.15 -0.04 3.93 3.81 1ieiA1 VAL 264 H -0.05 0.15 -0.01 -0.55 8.24 7.77 1ieiA1 VAL 264 HA -0.05 0.30 1.01 -0.75 4.13 4.63 1ieiA1 VAL 264 HB -0.04 0.05 0.19 -0.04 2.12 2.28 1ieiA1 VAL 264 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.76 1ieiA1 VAL 264 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.71 1ieiA1 THR 265 H -0.03 0.11 -0.37 -0.55 8.28 7.46 1ieiA1 THR 265 HA -0.02 0.33 0.63 -0.75 4.39 4.58 1ieiA1 THR 265 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 1ieiA1 THR 265 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 1ieiA1 PRO 266 HA -0.00 0.09 0.18 -0.51 4.44 4.20 1ieiA1 PRO 266 HB2 0.00 -0.05 0.13 -0.04 2.28 2.32 1ieiA1 PRO 266 HB3 -0.00 0.10 0.05 -0.04 2.02 2.13 1ieiA1 PRO 266 HG2 -0.01 0.05 0.07 -0.04 2.03 2.11 1ieiA1 PRO 266 HG3 -0.01 0.10 -0.01 -0.04 2.03 2.07 1ieiA1 PRO 266 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1ieiA1 PRO 266 HD3 -0.02 0.47 0.39 -0.04 3.65 4.45 1ieiA1 GLU 267 H 0.01 0.14 -0.01 -0.55 8.60 8.19 1ieiA1 GLU 267 HA 0.02 0.07 0.43 -0.75 4.29 4.06 1ieiA1 GLU 267 HB2 0.01 -0.08 -0.04 -0.04 2.09 1.94 1ieiA1 GLU 267 HB3 0.01 0.04 -0.11 -0.04 1.99 1.89 1ieiA1 GLU 267 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1ieiA1 GLU 267 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1ieiA1 ARG 268 H 0.02 0.43 -0.11 -0.55 8.46 8.25 1ieiA1 ARG 268 HA 0.05 0.08 0.79 -0.75 4.34 4.51 1ieiA1 ARG 268 HB2 0.03 -0.01 0.07 -0.04 1.90 1.96 1ieiA1 ARG 268 HB3 0.02 -0.01 -0.06 -0.04 1.80 1.71 1ieiA1 ARG 268 HG2 0.01 -0.03 0.05 -0.04 1.67 1.65 1ieiA1 ARG 268 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 1ieiA1 ARG 268 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1ieiA1 ARG 268 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1ieiA1 ILE 269 H 0.03 0.30 -0.17 -0.55 8.25 7.86 1ieiA1 ILE 269 HA 0.16 0.07 0.66 -0.75 4.18 4.31 1ieiA1 ILE 269 HB 0.01 0.06 0.00 -0.04 1.89 1.92 1ieiA1 ILE 269 HG12 -0.09 0.07 -0.08 -0.04 1.49 1.35 1ieiA1 ILE 269 HG13 -0.01 -0.18 -0.24 -0.04 1.21 0.74 1ieiA1 ILE 269 HG23 -0.12 0.05 -0.18 -0.04 0.93 0.64 1ieiA1 ILE 269 HD13 -0.07 0.07 -0.29 -0.04 0.88 0.54 1ieiA1 ALA 270 H 0.08 0.47 -0.09 -0.55 8.40 8.31 1ieiA1 ALA 270 HA 0.19 0.07 0.28 -0.75 4.34 4.12 1ieiA1 ALA 270 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 1ieiA1 GLU 271 H 0.08 0.54 0.02 -0.55 8.60 8.69 1ieiA1 GLU 271 HA 0.07 0.06 0.67 -0.75 4.29 4.34 1ieiA1 GLU 271 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 1ieiA1 GLU 271 HB3 0.05 0.22 0.16 -0.04 1.99 2.38 1ieiA1 GLU 271 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.19 1ieiA1 GLU 271 HG3 0.06 0.09 -0.02 -0.04 2.34 2.43 1ieiA1 ASN 272 H 0.13 0.74 -0.05 -0.55 8.53 8.80 1ieiA1 ASN 272 HA 0.07 -0.10 0.42 -0.75 4.76 4.40 1ieiA1 ASN 272 HB2 0.25 0.18 0.14 -0.04 2.88 3.41 1ieiA1 ASN 272 HB3 0.18 -0.05 -0.06 -0.04 2.79 2.82 1ieiA1 ASN 272 HD21 0.06 -0.13 -0.19 -0.04 7.03 6.73 1ieiA1 ASN 272 HD22 0.11 0.14 -0.35 -0.04 7.74 7.60 1ieiA1 PHE 273 H 0.27 0.54 -0.27 -0.55 8.34 8.33 1ieiA1 PHE 273 HA -0.23 0.09 0.69 -0.75 4.62 4.42 1ieiA1 PHE 273 HB2 -0.21 0.02 0.01 -0.04 3.15 2.92 1ieiA1 PHE 273 HB3 -0.01 0.13 -0.05 -0.04 3.06 3.09 1ieiA1 PHE 273 HD2 -0.50 0.02 -0.06 -0.04 7.28 6.69 1ieiA1 PHE 273 HE2 -0.07 0.03 0.01 -0.04 7.38 7.32 1ieiA1 PHE 273 HZ -0.04 0.10 -0.10 -0.04 7.32 7.24 1ieiA1 LYS 274 H 0.06 0.36 -0.45 -0.55 8.42 7.83 1ieiA1 LYS 274 HA -0.03 0.07 0.69 -0.75 4.32 4.30 1ieiA1 LYS 274 HB2 0.02 0.09 0.25 -0.04 1.87 2.19 1ieiA1 LYS 274 HB3 0.02 -0.09 0.20 -0.04 1.79 1.89 1ieiA1 LYS 274 HG2 0.10 -0.00 -0.01 -0.04 1.46 1.51 1ieiA1 LYS 274 HG3 0.10 0.29 0.15 -0.04 1.46 1.96 1ieiA1 LYS 274 HD2 0.04 -0.05 0.06 -0.04 1.69 1.69 1ieiA1 LYS 274 HD3 0.05 -0.04 0.02 -0.04 1.68 1.68 1ieiA1 LYS 274 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.91 1ieiA1 LYS 274 HE3 0.08 0.04 -0.09 -0.04 2.99 2.98 1ieiA1 VAL 275 H -0.63 0.49 -0.23 -0.55 8.24 7.31 1ieiA1 VAL 275 HA 0.01 0.21 0.98 -0.75 4.13 4.57 1ieiA1 VAL 275 HB -0.16 0.01 -0.27 -0.04 2.12 1.66 1ieiA1 VAL 275 HG13 -0.83 0.02 -0.08 -0.04 0.97 0.04 1ieiA1 VAL 275 HG23 -0.10 -0.03 0.11 -0.04 0.95 0.89 1ieiA1 PHE 276 H -0.17 0.08 -0.02 -0.55 8.34 7.69 1ieiA1 PHE 276 HA -0.14 0.36 1.07 -0.75 4.62 5.15 1ieiA1 PHE 276 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.02 1ieiA1 PHE 276 HB3 -0.11 0.03 0.09 -0.04 3.06 3.03 1ieiA1 PHE 276 HD2 -0.24 0.03 0.03 -0.04 7.28 7.06 1ieiA1 PHE 276 HE2 -0.80 0.07 0.03 -0.04 7.38 6.64 1ieiA1 PHE 276 HZ -0.41 -0.03 0.00 -0.04 7.32 6.85 1ieiA1 ASP 277 H 0.07 -0.03 -0.01 -0.55 8.40 7.89 1ieiA1 ASP 277 HA 0.07 0.07 0.48 -0.75 4.63 4.50 1ieiA1 ASP 277 HB2 0.07 0.01 0.04 -0.04 2.71 2.79 1ieiA1 ASP 277 HB3 0.07 -0.03 0.08 -0.04 2.70 2.78 1ieiA1 PHE 278 H 0.21 0.13 -0.29 -0.55 8.34 7.84 1ieiA1 PHE 278 HA -0.06 0.15 0.87 -0.75 4.62 4.82 1ieiA1 PHE 278 HB2 -0.19 -0.01 -0.02 -0.04 3.15 2.90 1ieiA1 PHE 278 HB3 -0.07 0.03 -0.13 -0.04 3.06 2.84 1ieiA1 PHE 278 HD2 -0.31 -0.05 -0.14 -0.04 7.28 6.74 1ieiA1 PHE 278 HE2 -0.13 -0.03 -0.08 -0.04 7.38 7.10 1ieiA1 PHE 278 HZ -0.07 0.14 -0.29 -0.04 7.32 7.06 1ieiA1 GLU 279 H -0.03 0.16 0.09 -0.55 8.60 8.28 1ieiA1 GLU 279 HA -0.24 0.21 0.76 -0.75 4.29 4.27 1ieiA1 GLU 279 HB2 -0.05 0.02 0.05 -0.04 2.09 2.06 1ieiA1 GLU 279 HB3 -0.04 -0.09 0.00 -0.04 1.99 1.82 1ieiA1 GLU 279 HG2 -0.04 -0.06 -0.04 -0.04 2.34 2.16 1ieiA1 GLU 279 HG3 -0.07 0.09 -0.06 -0.04 2.34 2.25 1ieiA1 LEU 280 H -0.25 0.21 -0.00 -0.55 8.37 7.78 1ieiA1 LEU 280 HA -0.14 0.13 0.89 -0.75 4.35 4.48 1ieiA1 LEU 280 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.58 1ieiA1 LEU 280 HB3 0.03 -0.10 0.03 -0.04 1.64 1.56 1ieiA1 LEU 280 HG -0.18 0.00 -0.06 -0.04 1.64 1.36 1ieiA1 LEU 280 HD13 0.02 0.03 -0.12 -0.04 0.93 0.81 1ieiA1 LEU 280 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.92 1ieiA1 SER 281 H 0.09 0.12 0.19 -0.55 8.46 8.31 1ieiA1 SER 281 HA 0.02 0.19 0.60 -0.75 4.49 4.55 1ieiA1 SER 281 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 1ieiA1 SER 281 HB3 0.09 0.15 0.17 -0.04 3.93 4.30 1ieiA1 SER 282 H 0.02 0.22 0.18 -0.55 8.46 8.33 1ieiA1 SER 282 HA 0.01 0.13 0.46 -0.75 4.49 4.34 1ieiA1 SER 282 HB2 0.01 0.09 0.16 -0.04 3.95 4.17 1ieiA1 SER 282 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 1ieiA1 GLN 283 H 0.03 0.03 -0.47 -0.55 8.47 7.51 1ieiA1 GLN 283 HA 0.01 0.20 0.80 -0.75 4.36 4.61 1ieiA1 GLN 283 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 1ieiA1 GLN 283 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 1ieiA1 GLN 283 HG2 0.01 0.03 -0.02 -0.04 2.40 2.37 1ieiA1 GLN 283 HG3 -0.00 -0.00 -0.06 -0.04 2.39 2.28 1ieiA1 GLN 283 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1ieiA1 GLN 283 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1ieiA1 ASP 284 H 0.04 0.15 0.02 -0.55 8.40 8.06 1ieiA1 ASP 284 HA -0.04 0.03 0.53 -0.75 4.63 4.40 1ieiA1 ASP 284 HB2 0.06 0.10 0.08 -0.04 2.71 2.91 1ieiA1 ASP 284 HB3 0.03 0.04 0.10 -0.04 2.70 2.82 1ieiA1 MET 285 H 0.03 0.37 -0.46 -0.55 8.47 7.86 1ieiA1 MET 285 HA 0.13 0.09 0.18 -0.75 4.52 4.17 1ieiA1 MET 285 HB2 0.04 0.11 -0.11 -0.04 2.15 2.14 1ieiA1 MET 285 HB3 0.04 0.03 -0.02 -0.04 2.03 2.04 1ieiA1 MET 285 HG2 0.03 0.06 -0.09 -0.04 2.63 2.59 1ieiA1 MET 285 HG3 0.11 -0.01 -0.06 -0.04 2.56 2.56 1ieiA1 MET 285 HE3 0.13 0.01 -0.11 -0.04 2.10 2.09 1ieiA1 THR 286 H 0.01 0.48 -0.10 -0.55 8.28 8.13 1ieiA1 THR 286 HA 0.02 0.03 0.43 -0.75 4.39 4.13 1ieiA1 THR 286 HB 0.00 0.03 0.21 -0.04 4.32 4.52 1ieiA1 THR 286 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1ieiA1 THR 287 H -0.06 0.34 -0.67 -0.55 8.28 7.33 1ieiA1 THR 287 HA -0.11 0.05 0.17 -0.75 4.39 3.75 1ieiA1 THR 287 HB -0.19 0.03 0.22 -0.04 4.32 4.34 1ieiA1 THR 287 HG23 -0.34 -0.02 -0.08 -0.04 1.22 0.73 1ieiA1 LEU 288 H -0.22 0.84 0.09 -0.55 8.37 8.53 1ieiA1 LEU 288 HA -0.61 -0.03 0.32 -0.75 4.35 3.29 1ieiA1 LEU 288 HB2 -0.45 0.24 0.14 -0.04 1.64 1.53 1ieiA1 LEU 288 HB3 -1.19 -0.02 0.07 -0.04 1.64 0.46 1ieiA1 LEU 288 HG -0.36 -0.06 0.07 -0.04 1.64 1.25 1ieiA1 LEU 288 HD13 -0.30 -0.00 -0.01 -0.04 0.93 0.58 1ieiA1 LEU 288 HD23 -0.40 -0.02 0.00 -0.04 0.89 0.43 1ieiA1 LEU 289 H -0.02 0.29 -0.69 -0.55 8.37 7.41 1ieiA1 LEU 289 HA 0.21 0.14 0.92 -0.75 4.35 4.87 1ieiA1 LEU 289 HB2 0.08 0.10 0.03 -0.04 1.64 1.81 1ieiA1 LEU 289 HB3 0.10 -0.12 0.06 -0.04 1.64 1.64 1ieiA1 LEU 289 HG 0.21 0.33 -0.00 -0.04 1.64 2.14 1ieiA1 LEU 289 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 1ieiA1 LEU 289 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.01 1ieiA1 SER 290 H -0.02 0.45 -0.08 -0.55 8.46 8.27 1ieiA1 SER 290 HA 0.12 0.04 0.56 -0.75 4.49 4.45 1ieiA1 SER 290 HB2 0.15 -0.07 0.16 -0.04 3.95 4.14 1ieiA1 SER 290 HB3 0.08 0.01 0.15 -0.04 3.93 4.13 1ieiA1 TYR 291 H 0.22 0.27 -0.23 -0.55 8.29 8.00 1ieiA1 TYR 291 HA 0.09 0.06 0.51 -0.75 4.56 4.46 1ieiA1 TYR 291 HB2 0.13 0.16 0.05 -0.04 3.06 3.36 1ieiA1 TYR 291 HB3 0.51 -0.10 0.03 -0.04 2.98 3.38 1ieiA1 TYR 291 HD2 0.10 -0.10 -0.31 -0.04 7.15 6.80 1ieiA1 TYR 291 HE2 0.01 -0.07 -0.12 -0.04 6.85 6.63 1ieiA1 ASN 292 H 0.24 0.25 -0.54 -0.55 8.53 7.93 1ieiA1 ASN 292 HA 0.33 0.20 0.36 -0.75 4.76 4.90 1ieiA1 ASN 292 HB2 0.16 0.10 0.16 -0.04 2.88 3.26 1ieiA1 ASN 292 HB3 0.14 0.06 0.20 -0.04 2.79 3.15 1ieiA1 ASN 292 HD21 0.11 -0.01 0.00 -0.04 7.03 7.09 1ieiA1 ASN 292 HD22 0.10 0.12 0.03 -0.04 7.74 7.95 1ieiA1 ARG 293 H 0.35 0.31 0.49 -0.55 8.46 9.06 1ieiA1 ARG 293 HA 0.10 0.19 0.91 -0.75 4.34 4.79 1ieiA1 ARG 293 HB2 0.14 -0.02 0.20 -0.04 1.90 2.17 1ieiA1 ARG 293 HB3 0.01 -0.03 0.21 -0.04 1.80 1.94 1ieiA1 ARG 293 HG2 -0.11 0.03 -0.08 -0.04 1.67 1.48 1ieiA1 ARG 293 HG3 -0.33 0.12 0.17 -0.04 1.67 1.59 1ieiA1 ARG 293 HD2 -0.24 -0.02 0.03 -0.04 3.22 2.95 1ieiA1 ARG 293 HD3 -0.43 -0.01 0.01 -0.04 3.22 2.74 1ieiA1 ASN 294 H 0.20 -0.02 -0.25 -0.55 8.53 7.91 1ieiA1 ASN 294 HA 0.14 -0.14 0.36 -0.75 4.76 4.37 1ieiA1 ASN 294 HB2 0.12 0.18 0.21 -0.04 2.88 3.36 1ieiA1 ASN 294 HB3 0.10 -0.06 0.26 -0.04 2.79 3.05 1ieiA1 ASN 294 HD21 0.07 -0.03 -0.04 -0.04 7.03 6.99 1ieiA1 ASN 294 HD22 0.08 0.07 -0.07 -0.04 7.74 7.78 1ieiA1 TRP 295 H 0.45 0.70 -0.04 -0.55 7.97 8.53 1ieiA1 TRP 295 HA 0.09 0.12 0.47 -0.75 4.62 4.54 1ieiA1 TRP 295 HB2 0.10 0.08 -0.09 -0.04 3.23 3.29 1ieiA1 TRP 295 HB3 0.23 0.02 0.07 -0.04 3.23 3.51 1ieiA1 TRP 295 HD1 0.08 -0.00 -0.04 -0.04 7.22 7.22 1ieiA1 TRP 295 HE1 0.12 -0.00 -0.04 -0.04 10.20 10.23 1ieiA1 TRP 295 HE3 0.39 -0.08 -0.06 -0.04 7.59 7.80 1ieiA1 TRP 295 HZ2 0.11 0.07 -0.03 -0.04 7.44 7.55 1ieiA1 TRP 295 HZ3 -0.36 -0.11 -0.07 -0.04 7.13 6.55 1ieiA1 TRP 295 HH2 0.01 0.08 -0.04 -0.04 7.19 7.19 1ieiA1 ARG 296 H -0.15 0.25 0.22 -0.55 8.46 8.23 1ieiA1 ARG 296 HA -0.37 -0.00 0.57 -0.75 4.34 3.78 1ieiA1 ARG 296 HB2 -0.24 0.10 0.15 -0.04 1.90 1.87 1ieiA1 ARG 296 HB3 -0.21 0.05 0.05 -0.04 1.80 1.64 1ieiA1 ARG 296 HG2 -0.29 -0.15 0.02 -0.04 1.67 1.21 1ieiA1 ARG 296 HG3 -0.44 -0.07 0.10 -0.04 1.67 1.21 1ieiA1 ARG 296 HD2 -0.41 0.12 0.05 -0.04 3.22 2.94 1ieiA1 ARG 296 HD3 -1.54 -0.04 0.04 -0.04 3.22 1.65 1ieiA1 VAL 297 H -0.22 -0.02 0.17 -0.55 8.24 7.63 1ieiA1 VAL 297 HA -0.07 0.24 0.82 -0.75 4.13 4.36 1ieiA1 VAL 297 HB -0.14 -0.05 0.01 -0.04 2.12 1.90 1ieiA1 VAL 297 HG13 0.17 0.02 -0.10 -0.04 0.97 1.02 1ieiA1 VAL 297 HG23 -0.35 0.06 0.01 -0.04 0.95 0.63 1ieiA1 CYS 298 H 0.10 -0.07 0.11 -0.55 8.50 8.09 1ieiA1 CYS 298 HA 0.93 0.33 1.21 -0.75 4.58 6.29 1ieiA1 CYS 298 HB2 0.53 -0.03 0.09 -0.04 2.97 3.51 1ieiA1 CYS 298 HB3 0.68 0.03 -0.00 -0.04 2.97 3.64 1ieiA1 ALA 299 H 0.09 0.04 0.04 -0.55 8.40 8.02 1ieiA1 ALA 299 HA 0.21 0.04 0.40 -0.75 4.34 4.23 1ieiA1 ALA 299 HB3 -0.07 0.03 -0.34 -0.04 1.41 0.99 1ieiA1 LEU 300 H -0.54 0.37 0.16 -0.55 8.37 7.81 1ieiA1 LEU 300 HA -0.40 -0.05 0.48 -0.75 4.35 3.63 1ieiA1 LEU 300 HB2 -0.33 0.11 0.08 -0.04 1.64 1.47 1ieiA1 LEU 300 HB3 -0.17 -0.02 -0.09 -0.04 1.64 1.32 1ieiA1 LEU 300 HG -0.33 -0.03 0.06 -0.04 1.64 1.30 1ieiA1 LEU 300 HD13 -0.20 0.02 -0.05 -0.04 0.93 0.66 1ieiA1 LEU 300 HD23 -0.13 -0.02 -0.28 -0.04 0.89 0.42 1ieiA1 LEU 301 H -0.20 0.04 0.18 -0.55 8.37 7.84 1ieiA1 LEU 301 HA -0.08 0.44 1.27 -0.75 4.35 5.22 1ieiA1 LEU 301 HB2 -0.10 -0.02 0.04 -0.04 1.64 1.53 1ieiA1 LEU 301 HB3 -0.06 0.01 0.08 -0.04 1.64 1.63 1ieiA1 LEU 301 HG -0.04 -0.00 -0.10 -0.04 1.64 1.45 1ieiA1 LEU 301 HD13 0.05 0.07 -0.05 -0.04 0.93 0.96 1ieiA1 LEU 301 HD23 -0.16 -0.07 -0.33 -0.04 0.89 0.29 1ieiA1 SER 302 H -0.13 0.07 0.14 -0.55 8.46 7.99 1ieiA1 SER 302 HA -0.11 0.19 0.91 -0.75 4.49 4.73 1ieiA1 SER 302 HB2 -0.08 0.01 0.23 -0.04 3.95 4.06 1ieiA1 SER 302 HB3 -0.09 0.09 0.09 -0.04 3.93 3.98 1ieiA1 CYS 303 H -0.19 0.21 -0.57 -0.55 8.50 7.40 1ieiA1 CYS 303 HA -0.21 0.19 0.94 -0.75 4.58 4.74 1ieiA1 CYS 303 HB2 -0.05 0.11 -0.06 -0.04 2.97 2.93 1ieiA1 CYS 303 HB3 -0.10 0.02 0.08 -0.04 2.97 2.92 1ieiA1 THR 304 H -0.31 0.45 -0.10 -0.55 8.28 7.78 1ieiA1 THR 304 HA -1.18 0.12 0.01 -0.75 4.39 2.59 1ieiA1 THR 304 HB 0.02 0.01 0.08 -0.04 4.32 4.39 1ieiA1 THR 304 HG23 0.01 -0.01 0.13 -0.04 1.22 1.30 1ieiA1 SER 305 H -0.21 0.01 -0.36 -0.55 8.46 7.36 1ieiA1 SER 305 HA -0.07 0.20 0.76 -0.75 4.49 4.62 1ieiA1 SER 305 HB2 -0.07 -0.00 -0.00 -0.04 3.95 3.83 1ieiA1 SER 305 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.85 1ieiA1 HIS 306 H -0.18 0.23 -0.22 -0.55 8.41 7.69 1ieiA1 HIS 306 HA -0.09 -0.05 0.42 -0.75 4.63 4.16 1ieiA1 HIS 306 HB2 -0.13 -0.01 0.09 -0.04 3.26 3.17 1ieiA1 HIS 306 HB3 -0.04 0.14 -0.03 -0.04 3.20 3.24 1ieiA1 HIS 306 HD2 -0.03 0.05 -0.01 -0.04 6.97 6.94 1ieiA1 HIS 306 HE1 -0.03 0.04 0.10 -0.04 7.75 7.82 1ieiA1 LYS 307 H -0.49 0.07 0.14 -0.55 8.42 7.59 1ieiA1 LYS 307 HA -0.10 0.12 0.30 -0.75 4.32 3.88 1ieiA1 LYS 307 HB2 -0.12 0.02 0.13 -0.04 1.87 1.86 1ieiA1 LYS 307 HB3 -0.26 -0.02 0.21 -0.04 1.79 1.68 1ieiA1 LYS 307 HG2 -0.17 -0.01 0.06 -0.04 1.46 1.30 1ieiA1 LYS 307 HG3 -0.07 0.03 -0.19 -0.04 1.46 1.19 1ieiA1 LYS 307 HD2 -0.07 0.00 0.02 -0.04 1.69 1.60 1ieiA1 LYS 307 HD3 -0.08 0.01 0.04 -0.04 1.68 1.61 1ieiA1 LYS 307 HE2 -0.03 0.04 0.04 -0.04 2.99 3.00 1ieiA1 LYS 307 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.87 1ieiA1 ASP 308 H 0.26 0.03 -0.19 -0.55 8.40 7.95 1ieiA1 ASP 308 HA -0.01 0.16 1.05 -0.75 4.63 5.07 1ieiA1 ASP 308 HB2 0.17 -0.01 0.22 -0.04 2.71 3.04 1ieiA1 ASP 308 HB3 -0.09 0.04 0.14 -0.04 2.70 2.76 1ieiA1 TYR 309 H -0.01 0.46 -0.00 -0.55 8.29 8.18 1ieiA1 TYR 309 HA -0.20 0.18 0.89 -0.75 4.56 4.68 1ieiA1 TYR 309 HB2 -0.19 0.47 -0.13 -0.04 3.06 3.16 1ieiA1 TYR 309 HB3 -0.17 -0.09 -0.12 -0.04 2.98 2.56 1ieiA1 TYR 309 HD2 0.05 -0.00 -0.20 -0.04 7.15 6.96 1ieiA1 TYR 309 HE2 -0.13 0.02 -0.05 -0.04 6.85 6.64 1ieiA1 PRO 310 HA -0.33 -0.03 0.22 -0.51 4.44 3.80 1ieiA1 PRO 310 HB2 -0.53 0.03 -0.10 -0.04 2.28 1.63 1ieiA1 PRO 310 HB3 -0.44 -0.27 0.31 -0.04 2.02 1.59 1ieiA1 PRO 310 HG2 -2.60 0.01 0.08 -0.04 2.03 -0.53 1ieiA1 PRO 310 HG3 -0.45 0.27 0.23 -0.04 2.03 2.04 1ieiA1 PRO 310 HD2 -1.73 0.13 0.16 -0.04 3.68 2.20 1ieiA1 PRO 310 HD3 -0.74 0.25 0.16 -0.04 3.65 3.27 1ieiA1 PHE 311 H -0.59 0.16 -0.37 -0.55 8.34 6.99 1ieiA1 PHE 311 HA 0.05 0.11 0.26 -0.75 4.62 4.28 1ieiA1 PHE 311 HB2 0.08 0.07 0.14 -0.04 3.15 3.39 1ieiA1 PHE 311 HB3 0.04 0.05 0.08 -0.04 3.06 3.19 1ieiA1 PHE 311 HD2 0.04 0.09 -0.11 -0.04 7.28 7.26 1ieiA1 PHE 311 HE2 0.14 -0.02 -0.12 -0.04 7.38 7.34 1ieiA1 PHE 311 HZ 0.44 0.08 -0.03 -0.04 7.32 7.77 1ieiA1 HIS 312 H 0.17 0.20 0.07 -0.55 8.41 8.30 1ieiA1 HIS 312 HA 0.10 0.33 1.17 -0.75 4.63 5.48 1ieiA1 HIS 312 HB2 0.05 0.04 0.01 -0.04 3.26 3.32 1ieiA1 HIS 312 HB3 0.04 -0.05 0.06 -0.04 3.20 3.21 1ieiA1 HIS 312 HD2 0.04 -0.08 0.04 -0.04 6.97 6.92 1ieiA1 HIS 312 HE1 0.12 0.04 0.07 -0.04 7.75 7.94 1ieiA1 GLU 313 H 0.10 0.03 0.17 -0.55 8.60 8.35 1ieiA1 GLU 313 HA 0.07 0.24 0.90 -0.75 4.29 4.75 1ieiA1 GLU 313 HB2 0.02 0.01 0.17 -0.04 2.09 2.26 1ieiA1 GLU 313 HB3 0.07 -0.08 0.12 -0.04 1.99 2.07 1ieiA1 GLU 313 HG2 0.09 -0.04 0.10 -0.04 2.34 2.45 1ieiA1 GLU 313 HG3 0.05 0.01 0.16 -0.04 2.34 2.52 1ieiA1 GLU 314 H 0.07 0.04 0.13 -0.55 8.60 8.29 1ieiA1 GLU 314 HA 0.11 0.26 0.80 -0.75 4.29 4.71 1ieiA1 GLU 314 HB2 0.09 0.09 0.04 -0.04 2.09 2.26 1ieiA1 GLU 314 HB3 0.11 -0.05 0.12 -0.04 1.99 2.13 1ieiA1 GLU 314 HG2 0.21 -0.06 -0.32 -0.04 2.34 2.13 1ieiA1 GLU 314 HG3 0.12 0.01 -0.11 -0.04 2.34 2.32 1ieiA1 PHE 315 H 0.08 0.11 0.04 -0.55 8.34 8.01 1ieiA1 PHE 315 HA 0.05 0.52 1.20 -0.75 4.62 5.63 1ieiA1 PHE 315 HB2 0.02 0.07 0.05 -0.04 3.15 3.24 1ieiA1 PHE 315 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.98 1ieiA1 PHE 315 HD2 -0.09 -0.01 -0.02 -0.04 7.28 7.11 1ieiA1 PHE 315 HE2 -0.21 0.06 -0.01 -0.04 7.38 7.18 1ieiA1 PHE 315 HZ -0.22 0.06 -0.01 -0.04 7.32 7.11