============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 6 1.000 96.627 -3.851 15.636 -99.200 -91.000 HIS 48 0.900 95.322 7.072 6.648 -99.200 -91.000 PHE 51 1.000 87.396 -0.153 8.902 -99.200 -91.000 PHE 57 1.000 81.304 -5.911 11.953 -99.200 -91.000 TYR 59 0.840 72.363 -13.482 15.313 -99.200 -91.000 TRP 62 1.040 75.607 -6.742 19.887 -99.200 -91.000 TRP6 62 1.020 77.267 -5.209 20.573 -99.200 -91.000 HIS 82 0.900 86.877 -0.756 1.880 -99.200 -91.000 TRP 91 1.040 71.328 -9.117 14.318 -99.200 -91.000 TRP6 91 1.020 73.447 -9.246 13.287 -99.200 -91.000 TRP 92 1.040 68.360 -6.937 7.438 -99.200 -91.000 TRP6 92 1.020 69.269 -7.322 5.299 -99.200 -91.000 PHE 106 1.000 78.094 -2.146 9.918 -99.200 -91.000 PHE 107 1.000 82.152 3.961 11.295 -99.200 -91.000 HIS 110 0.900 77.956 8.291 18.810 -99.200 -91.000 PHE 130 1.000 79.020 5.668 8.217 -99.200 -91.000 TYR 137 0.840 84.752 22.954 12.184 -99.200 -91.000 HIS 156 0.900 60.863 -1.132 9.356 -99.200 -91.000 PHE 161 1.000 75.700 8.880 5.241 -99.200 -91.000 TYR 168 0.840 80.969 24.995 10.837 -99.200 -91.000 TYR 177 0.840 72.103 1.139 -4.780 -99.200 -91.000 TYR 192 0.840 77.352 21.800 0.598 -99.200 -91.000 PHE 193 1.000 73.288 13.715 0.772 -99.200 -91.000 TYR 197 0.840 71.461 6.602 -7.600 -99.200 -91.000 HIS 202 0.900 61.071 4.959 4.815 -99.200 -91.000 PHE 222 1.000 69.431 17.340 2.963 -99.200 -91.000 TYR 251 0.840 65.582 19.244 1.103 -99.200 -91.000 TYR 262 0.840 52.705 11.790 1.671 -99.200 -91.000 TYR 270 0.840 57.447 11.441 12.171 -99.200 -91.000 PHE 286 1.000 61.514 23.562 2.701 -99.200 -91.000 HIS 292 0.900 62.831 20.927 -11.998 -99.200 -91.000 TRP 314 1.040 58.391 27.526 4.328 -99.200 -91.000 TRP6 314 1.020 57.150 25.549 4.071 -99.200 -91.000 TRP 316 1.040 58.822 25.695 -1.612 -99.200 -91.000 TRP6 316 1.020 57.145 24.027 -1.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ia5A1 ALA 1 HA 0.00 -0.07 0.24 -0.75 4.34 3.76 1ia5A1 ALA 1 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.37 1ia5A1 THR 2 H -0.00 0.09 0.20 -0.55 8.28 8.02 1ia5A1 THR 2 HA -0.02 0.18 0.94 -0.75 4.39 4.74 1ia5A1 THR 2 HB -0.02 0.02 0.06 -0.04 4.32 4.35 1ia5A1 THR 2 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 1ia5A1 THR 3 H -0.04 0.24 0.19 -0.55 8.28 8.13 1ia5A1 THR 3 HA -0.06 0.21 1.07 -0.75 4.39 4.87 1ia5A1 THR 3 HB -0.06 -0.02 0.11 -0.04 4.32 4.30 1ia5A1 THR 3 HG23 -0.09 -0.01 -0.12 -0.04 1.22 0.96 1ia5A1 CYS 4 H -0.11 0.86 0.37 -0.55 8.50 9.07 1ia5A1 CYS 4 HA -0.26 0.18 1.05 -0.75 4.58 4.80 1ia5A1 CYS 4 HB2 -0.21 -0.01 0.11 -0.04 2.97 2.81 1ia5A1 CYS 4 HB3 -0.75 0.00 -0.04 -0.04 2.97 2.15 1ia5A1 THR 5 H -0.42 0.23 0.16 -0.55 8.28 7.70 1ia5A1 THR 5 HA -0.25 0.27 1.09 -0.75 4.39 4.74 1ia5A1 THR 5 HB -0.16 -0.02 0.12 -0.04 4.32 4.22 1ia5A1 THR 5 HG23 -0.08 -0.01 -0.10 -0.04 1.22 1.00 1ia5A1 PHE 6 H -0.08 0.83 0.42 -0.55 8.34 8.96 1ia5A1 PHE 6 HA -0.02 0.14 0.88 -0.75 4.62 4.86 1ia5A1 PHE 6 HB2 -0.04 -0.01 0.07 -0.04 3.15 3.12 1ia5A1 PHE 6 HB3 -0.03 -0.04 0.15 -0.04 3.06 3.11 1ia5A1 PHE 6 HD2 -0.03 0.00 -0.07 -0.04 7.28 7.14 1ia5A1 PHE 6 HE2 -0.02 0.03 -0.14 -0.04 7.38 7.22 1ia5A1 PHE 6 HZ -0.01 0.06 -0.19 -0.04 7.32 7.13 1ia5A1 SER 7 H 0.12 0.23 0.20 -0.55 8.46 8.47 1ia5A1 SER 7 HA 0.05 0.18 0.74 -0.75 4.49 4.70 1ia5A1 SER 7 HB2 0.02 0.14 0.13 -0.04 3.95 4.20 1ia5A1 SER 7 HB3 0.02 -0.02 -0.37 -0.04 3.93 3.51 1ia5A1 GLY 8 H 0.02 0.47 0.02 -0.55 8.43 8.39 1ia5A1 GLY 8 HA2 0.01 0.23 0.48 -0.51 4.01 4.22 1ia5A1 GLY 8 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 1ia5A1 SER 9 H 0.00 0.17 0.28 -0.55 8.46 8.36 1ia5A1 SER 9 HA -0.01 0.21 0.44 -0.75 4.49 4.36 1ia5A1 SER 9 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 1ia5A1 SER 9 HB3 -0.00 0.00 0.18 -0.04 3.93 4.06 1ia5A1 ASN 10 H 0.00 0.14 -0.06 -0.55 8.53 8.06 1ia5A1 ASN 10 HA -0.02 0.29 1.12 -0.75 4.76 5.40 1ia5A1 ASN 10 HB2 -0.00 -0.02 0.06 -0.04 2.88 2.87 1ia5A1 ASN 10 HB3 0.00 0.02 0.13 -0.04 2.79 2.89 1ia5A1 ASN 10 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 1ia5A1 ASN 10 HD22 -0.00 0.01 0.05 -0.04 7.74 7.76 1ia5A1 GLY 11 H 0.00 0.41 -0.33 -0.55 8.43 7.97 1ia5A1 GLY 11 HA2 0.06 0.01 0.43 -0.51 4.01 3.99 1ia5A1 GLY 11 HA3 0.04 0.06 0.13 -0.51 4.01 3.72 1ia5A1 ALA 12 H -0.03 0.22 -0.22 -0.55 8.40 7.82 1ia5A1 ALA 12 HA -0.08 0.06 0.28 -0.75 4.34 3.85 1ia5A1 ALA 12 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 1ia5A1 SER 13 H -0.06 0.12 -0.31 -0.55 8.46 7.66 1ia5A1 SER 13 HA -0.08 0.10 0.46 -0.75 4.49 4.22 1ia5A1 SER 13 HB2 -0.05 0.00 0.11 -0.04 3.95 3.98 1ia5A1 SER 13 HB3 -0.05 0.07 0.13 -0.04 3.93 4.04 1ia5A1 SER 14 H -0.11 0.40 -0.05 -0.55 8.46 8.15 1ia5A1 SER 14 HA -0.14 0.04 0.45 -0.75 4.49 4.09 1ia5A1 SER 14 HB2 -0.13 0.03 0.15 -0.04 3.95 3.96 1ia5A1 SER 14 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1ia5A1 ALA 15 H -0.52 0.61 -0.19 -0.55 8.40 7.74 1ia5A1 ALA 15 HA -1.53 -0.00 0.31 -0.75 4.34 2.36 1ia5A1 ALA 15 HB3 -0.33 0.01 0.01 -0.04 1.41 1.06 1ia5A1 SER 16 H -0.21 0.43 -0.22 -0.55 8.46 7.90 1ia5A1 SER 16 HA -0.09 0.15 0.41 -0.75 4.49 4.21 1ia5A1 SER 16 HB2 -0.07 -0.03 0.22 -0.04 3.95 4.02 1ia5A1 SER 16 HB3 -0.09 0.06 0.22 -0.04 3.93 4.09 1ia5A1 LYS 17 H -0.15 0.42 -0.19 -0.55 8.42 7.96 1ia5A1 LYS 17 HA -0.04 0.09 0.57 -0.75 4.32 4.19 1ia5A1 LYS 17 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.85 1ia5A1 LYS 17 HB3 -0.06 0.06 0.13 -0.04 1.79 1.87 1ia5A1 LYS 17 HG2 -0.06 0.01 0.07 -0.04 1.46 1.44 1ia5A1 LYS 17 HG3 -0.02 0.01 -0.18 -0.04 1.46 1.22 1ia5A1 LYS 17 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 1ia5A1 LYS 17 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 1ia5A1 LYS 17 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1ia5A1 LYS 17 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1ia5A1 SER 18 H -0.15 0.50 -0.18 -0.55 8.46 8.08 1ia5A1 SER 18 HA 0.02 0.18 0.90 -0.75 4.49 4.84 1ia5A1 SER 18 HB2 0.10 0.10 0.00 -0.04 3.95 4.11 1ia5A1 SER 18 HB3 0.20 -0.09 0.06 -0.04 3.93 4.07 1ia5A1 LYS 19 H -0.05 0.44 -0.12 -0.55 8.42 8.14 1ia5A1 LYS 19 HA 0.09 -0.04 0.27 -0.75 4.32 3.88 1ia5A1 LYS 19 HB2 0.03 -0.07 0.05 -0.04 1.87 1.83 1ia5A1 LYS 19 HB3 -0.03 0.12 0.13 -0.04 1.79 1.97 1ia5A1 LYS 19 HG2 -0.02 0.13 0.08 -0.04 1.46 1.60 1ia5A1 LYS 19 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.32 1ia5A1 LYS 19 HD2 0.01 0.02 -0.14 -0.04 1.69 1.53 1ia5A1 LYS 19 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 1ia5A1 LYS 19 HE2 -0.03 0.02 0.19 -0.04 2.99 3.13 1ia5A1 LYS 19 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.93 1ia5A1 THR 20 H 0.02 0.15 -0.37 -0.55 8.28 7.54 1ia5A1 THR 20 HA 0.03 0.13 0.50 -0.75 4.39 4.30 1ia5A1 THR 20 HB 0.02 -0.03 0.17 -0.04 4.32 4.43 1ia5A1 THR 20 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1ia5A1 SER 21 H 0.05 0.59 -0.30 -0.55 8.46 8.26 1ia5A1 SER 21 HA 0.03 0.17 0.90 -0.75 4.49 4.83 1ia5A1 SER 21 HB2 0.06 0.08 0.02 -0.04 3.95 4.07 1ia5A1 SER 21 HB3 0.03 -0.07 0.15 -0.04 3.93 4.01 1ia5A1 CYS 22 H 0.06 0.41 -0.19 -0.55 8.50 8.23 1ia5A1 CYS 22 HA 0.03 0.06 0.80 -0.75 4.58 4.71 1ia5A1 CYS 22 HB2 0.10 0.12 0.03 -0.04 2.97 3.18 1ia5A1 CYS 22 HB3 0.05 0.06 -0.17 -0.04 2.97 2.86 1ia5A1 SER 23 H 0.01 0.18 0.25 -0.55 8.46 8.35 1ia5A1 SER 23 HA 0.03 0.12 0.62 -0.75 4.49 4.52 1ia5A1 SER 23 HB2 0.01 0.11 0.21 -0.04 3.95 4.24 1ia5A1 SER 23 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 1ia5A1 THR 24 H 0.00 0.41 0.28 -0.55 8.28 8.43 1ia5A1 THR 24 HA 0.04 0.29 1.06 -0.75 4.39 5.03 1ia5A1 THR 24 HB -0.05 -0.09 0.20 -0.04 4.32 4.33 1ia5A1 THR 24 HG23 -0.14 -0.02 -0.18 -0.04 1.22 0.84 1ia5A1 ILE 25 H 0.03 0.85 0.40 -0.55 8.25 8.98 1ia5A1 ILE 25 HA -0.02 0.22 1.19 -0.75 4.18 4.81 1ia5A1 ILE 25 HB 0.22 0.00 0.07 -0.04 1.89 2.15 1ia5A1 ILE 25 HG12 0.05 0.03 -0.01 -0.04 1.49 1.51 1ia5A1 ILE 25 HG13 0.00 -0.13 0.01 -0.04 1.21 1.05 1ia5A1 ILE 25 HG23 0.09 0.03 -0.13 -0.04 0.93 0.88 1ia5A1 ILE 25 HD13 0.20 0.01 -0.19 -0.04 0.88 0.85 1ia5A1 VAL 26 H -0.12 0.99 0.43 -0.55 8.24 8.99 1ia5A1 VAL 26 HA -0.07 0.30 1.33 -0.75 4.13 4.93 1ia5A1 VAL 26 HB -0.07 0.01 0.09 -0.04 2.12 2.11 1ia5A1 VAL 26 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 1ia5A1 VAL 26 HG23 -0.05 -0.03 -0.15 -0.04 0.95 0.68 1ia5A1 LEU 27 H -0.10 0.77 0.35 -0.55 8.37 8.84 1ia5A1 LEU 27 HA 0.02 0.17 0.87 -0.75 4.35 4.66 1ia5A1 LEU 27 HB2 -0.37 0.02 0.24 -0.04 1.64 1.49 1ia5A1 LEU 27 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.46 1ia5A1 LEU 27 HG -0.10 0.00 -0.30 -0.04 1.64 1.21 1ia5A1 LEU 27 HD13 -0.46 0.00 -0.11 -0.04 0.93 0.32 1ia5A1 LEU 27 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1ia5A1 SER 28 H 0.03 0.82 0.35 -0.55 8.46 9.12 1ia5A1 SER 28 HA 0.05 0.23 0.89 -0.75 4.49 4.90 1ia5A1 SER 28 HB2 0.00 -0.00 -0.11 -0.04 3.95 3.80 1ia5A1 SER 28 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1ia5A1 ASN 29 H 0.07 0.56 0.21 -0.55 8.53 8.82 1ia5A1 ASN 29 HA 0.05 0.29 0.38 -0.75 4.76 4.72 1ia5A1 ASN 29 HB2 0.03 0.04 -0.10 -0.04 2.88 2.81 1ia5A1 ASN 29 HB3 0.02 0.01 0.27 -0.04 2.79 3.06 1ia5A1 ASN 29 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 1ia5A1 ASN 29 HD22 0.03 0.02 -0.17 -0.04 7.74 7.58 1ia5A1 VAL 30 H 0.04 0.08 -0.29 -0.55 8.24 7.53 1ia5A1 VAL 30 HA 0.00 0.13 0.49 -0.75 4.13 3.99 1ia5A1 VAL 30 HB 0.02 -0.01 -0.01 -0.04 2.12 2.08 1ia5A1 VAL 30 HG13 -0.03 0.00 -0.27 -0.04 0.97 0.63 1ia5A1 VAL 30 HG23 0.03 -0.03 -0.25 -0.04 0.95 0.66 1ia5A1 ALA 31 H -0.03 0.44 0.06 -0.55 8.40 8.33 1ia5A1 ALA 31 HA -0.11 0.14 0.86 -0.75 4.34 4.48 1ia5A1 ALA 31 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.30 1ia5A1 VAL 32 H -0.27 0.97 0.31 -0.55 8.24 8.70 1ia5A1 VAL 32 HA -0.04 0.01 0.51 -0.75 4.13 3.86 1ia5A1 VAL 32 HB 0.08 -0.04 0.18 -0.04 2.12 2.30 1ia5A1 VAL 32 HG13 0.10 0.03 -0.11 -0.04 0.97 0.96 1ia5A1 VAL 32 HG23 -0.20 0.03 0.00 -0.04 0.95 0.74 1ia5A1 PRO 33 HA -0.01 -0.03 0.48 -0.51 4.44 4.37 1ia5A1 PRO 33 HB2 -0.06 0.13 -0.06 -0.04 2.28 2.24 1ia5A1 PRO 33 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.06 1ia5A1 PRO 33 HG2 -0.04 0.01 0.08 -0.04 2.03 2.03 1ia5A1 PRO 33 HG3 -0.03 0.10 0.17 -0.04 2.03 2.23 1ia5A1 PRO 33 HD2 -0.01 0.07 0.16 -0.04 3.68 3.85 1ia5A1 PRO 33 HD3 -0.03 0.20 0.34 -0.04 3.65 4.12 1ia5A1 SER 34 H -0.02 0.05 0.16 -0.55 8.46 8.10 1ia5A1 SER 34 HA 0.02 0.20 0.25 -0.75 4.49 4.20 1ia5A1 SER 34 HB2 -0.07 0.18 -0.29 -0.04 3.95 3.73 1ia5A1 SER 34 HB3 -0.00 -0.12 -0.00 -0.04 3.93 3.77 1ia5A1 GLY 35 H -0.36 0.19 0.02 -0.55 8.43 7.74 1ia5A1 GLY 35 HA2 -2.24 -0.05 0.21 -0.51 4.01 1.42 1ia5A1 GLY 35 HA3 -0.75 0.02 0.16 -0.51 4.01 2.93 1ia5A1 THR 36 H -0.28 0.31 -0.41 -0.55 8.28 7.35 1ia5A1 THR 36 HA -0.31 0.16 0.96 -0.75 4.39 4.44 1ia5A1 THR 36 HB -0.08 -0.04 0.01 -0.04 4.32 4.17 1ia5A1 THR 36 HG23 -0.17 0.08 -0.33 -0.04 1.22 0.77 1ia5A1 THR 37 H 0.11 0.10 0.06 -0.55 8.28 8.01 1ia5A1 THR 37 HA 0.24 0.28 0.75 -0.75 4.39 4.90 1ia5A1 THR 37 HB 0.09 -0.11 -0.06 -0.04 4.32 4.20 1ia5A1 THR 37 HG23 0.02 0.00 -0.53 -0.04 1.22 0.67 1ia5A1 LEU 38 H 0.15 0.77 0.27 -0.55 8.37 9.02 1ia5A1 LEU 38 HA 0.04 0.01 0.63 -0.75 4.35 4.27 1ia5A1 LEU 38 HB2 0.20 0.12 0.22 -0.04 1.64 2.14 1ia5A1 LEU 38 HB3 0.12 -0.11 0.28 -0.04 1.64 1.89 1ia5A1 LEU 38 HG 0.06 -0.05 -0.02 -0.04 1.64 1.60 1ia5A1 LEU 38 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.07 1ia5A1 LEU 38 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.69 1ia5A1 ASP 39 H -0.00 0.25 0.10 -0.55 8.40 8.20 1ia5A1 ASP 39 HA -0.00 0.06 0.53 -0.75 4.63 4.46 1ia5A1 ASP 39 HB2 0.01 0.07 0.01 -0.04 2.71 2.76 1ia5A1 ASP 39 HB3 -0.01 0.02 0.22 -0.04 2.70 2.88 1ia5A1 LEU 40 H -0.01 0.64 0.33 -0.55 8.37 8.79 1ia5A1 LEU 40 HA 0.01 0.19 0.75 -0.75 4.35 4.54 1ia5A1 LEU 40 HB2 0.02 0.13 0.12 -0.04 1.64 1.87 1ia5A1 LEU 40 HB3 0.05 -0.09 0.23 -0.04 1.64 1.80 1ia5A1 LEU 40 HG 0.04 -0.01 -0.03 -0.04 1.64 1.59 1ia5A1 LEU 40 HD13 -0.02 -0.01 -0.25 -0.04 0.93 0.62 1ia5A1 LEU 40 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.76 1ia5A1 THR 41 H 0.01 0.03 -0.33 -0.55 8.28 7.43 1ia5A1 THR 41 HA 0.03 -0.06 0.64 -0.75 4.39 4.24 1ia5A1 THR 41 HB 0.03 -0.01 -0.04 -0.04 4.32 4.25 1ia5A1 THR 41 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.99 1ia5A1 LYS 42 H 0.04 0.07 0.11 -0.55 8.42 8.09 1ia5A1 LYS 42 HA 0.03 -0.01 0.26 -0.75 4.32 3.86 1ia5A1 LYS 42 HB2 0.02 0.18 -0.16 -0.04 1.87 1.87 1ia5A1 LYS 42 HB3 0.02 -0.02 0.11 -0.04 1.79 1.87 1ia5A1 LYS 42 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 1ia5A1 LYS 42 HG3 0.03 -0.11 -0.22 -0.04 1.46 1.12 1ia5A1 LYS 42 HD2 0.02 0.04 -0.10 -0.04 1.69 1.60 1ia5A1 LYS 42 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 1ia5A1 LYS 42 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.88 1ia5A1 LYS 42 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1ia5A1 LEU 43 H 0.04 0.35 0.07 -0.55 8.37 8.29 1ia5A1 LEU 43 HA 0.03 0.09 0.53 -0.75 4.35 4.26 1ia5A1 LEU 43 HB2 0.05 -0.06 0.05 -0.04 1.64 1.63 1ia5A1 LEU 43 HB3 0.05 0.05 0.05 -0.04 1.64 1.75 1ia5A1 LEU 43 HG 0.05 0.22 0.01 -0.04 1.64 1.88 1ia5A1 LEU 43 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.86 1ia5A1 LEU 43 HD23 0.03 0.00 -0.14 -0.04 0.89 0.75 1ia5A1 ASN 44 H 0.03 0.15 0.13 -0.55 8.53 8.30 1ia5A1 ASN 44 HA 0.03 0.01 0.54 -0.75 4.76 4.58 1ia5A1 ASN 44 HB2 0.03 0.06 0.10 -0.04 2.88 3.04 1ia5A1 ASN 44 HB3 0.02 0.00 0.11 -0.04 2.79 2.89 1ia5A1 ASN 44 HD21 0.02 0.07 0.17 -0.04 7.03 7.26 1ia5A1 ASN 44 HD22 0.03 0.04 0.05 -0.04 7.74 7.82 1ia5A1 ASP 45 H 0.02 0.03 0.20 -0.55 8.40 8.10 1ia5A1 ASP 45 HA 0.02 0.21 0.55 -0.75 4.63 4.66 1ia5A1 ASP 45 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 1ia5A1 ASP 45 HB3 0.01 0.02 0.00 -0.04 2.70 2.70 1ia5A1 GLY 46 H 0.02 0.38 0.19 -0.55 8.43 8.48 1ia5A1 GLY 46 HA2 0.02 0.37 0.51 -0.51 4.01 4.39 1ia5A1 GLY 46 HA3 0.02 -0.05 0.45 -0.51 4.01 3.92 1ia5A1 THR 47 H 0.04 0.31 -0.27 -0.55 8.28 7.81 1ia5A1 THR 47 HA 0.06 0.24 0.60 -0.75 4.39 4.54 1ia5A1 THR 47 HB 0.06 -0.13 0.04 -0.04 4.32 4.25 1ia5A1 THR 47 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.09 1ia5A1 HIS 48 H 0.14 0.57 0.49 -0.55 8.41 9.07 1ia5A1 HIS 48 HA 0.04 0.26 1.08 -0.75 4.63 5.26 1ia5A1 HIS 48 HB2 0.02 0.08 0.12 -0.04 3.26 3.44 1ia5A1 HIS 48 HB3 0.01 -0.09 0.24 -0.04 3.20 3.32 1ia5A1 HIS 48 HD2 0.03 0.11 -0.28 -0.04 6.97 6.79 1ia5A1 HIS 48 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.61 1ia5A1 VAL 49 H 0.22 0.74 0.46 -0.55 8.24 9.11 1ia5A1 VAL 49 HA 0.06 0.25 1.11 -0.75 4.13 4.80 1ia5A1 VAL 49 HB 0.15 -0.07 0.20 -0.04 2.12 2.36 1ia5A1 VAL 49 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 1ia5A1 VAL 49 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 1ia5A1 ILE 50 H -0.03 0.73 0.40 -0.55 8.25 8.80 1ia5A1 ILE 50 HA 0.11 0.30 1.08 -0.75 4.18 4.92 1ia5A1 ILE 50 HB -0.06 -0.05 0.13 -0.04 1.89 1.87 1ia5A1 ILE 50 HG12 -0.02 0.00 -0.14 -0.04 1.49 1.29 1ia5A1 ILE 50 HG13 -0.12 -0.02 -0.45 -0.04 1.21 0.58 1ia5A1 ILE 50 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.61 1ia5A1 ILE 50 HD13 -0.27 -0.01 -0.12 -0.04 0.88 0.44 1ia5A1 PHE 51 H 0.21 0.69 0.41 -0.55 8.34 9.10 1ia5A1 PHE 51 HA 0.06 0.13 0.90 -0.75 4.62 4.95 1ia5A1 PHE 51 HB2 -0.11 0.00 0.20 -0.04 3.15 3.20 1ia5A1 PHE 51 HB3 0.12 0.02 -0.03 -0.04 3.06 3.13 1ia5A1 PHE 51 HD2 0.14 0.07 -0.05 -0.04 7.28 7.40 1ia5A1 PHE 51 HE2 0.22 0.00 -0.09 -0.04 7.38 7.47 1ia5A1 PHE 51 HZ 0.18 0.01 -0.10 -0.04 7.32 7.37 1ia5A1 SER 52 H 0.12 0.85 0.46 -0.55 8.46 9.35 1ia5A1 SER 52 HA 0.14 0.08 0.84 -0.75 4.49 4.79 1ia5A1 SER 52 HB2 0.03 0.00 -0.26 -0.04 3.95 3.69 1ia5A1 SER 52 HB3 0.03 0.05 -0.06 -0.04 3.93 3.91 1ia5A1 GLY 53 H 0.13 0.19 0.13 -0.55 8.43 8.32 1ia5A1 GLY 53 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 1ia5A1 GLY 53 HA3 0.08 -0.04 0.60 -0.51 4.01 4.14 1ia5A1 GLU 54 H 0.07 0.12 0.26 -0.55 8.60 8.50 1ia5A1 GLU 54 HA 0.11 0.35 1.16 -0.75 4.29 5.16 1ia5A1 GLU 54 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 1ia5A1 GLU 54 HB3 0.05 -0.04 0.15 -0.04 1.99 2.11 1ia5A1 GLU 54 HG2 0.07 0.11 -0.29 -0.04 2.34 2.18 1ia5A1 GLU 54 HG3 0.07 -0.01 0.00 -0.04 2.34 2.37 1ia5A1 THR 55 H 0.15 0.57 0.40 -0.55 8.28 8.85 1ia5A1 THR 55 HA 0.01 0.24 0.88 -0.75 4.39 4.77 1ia5A1 THR 55 HB 0.21 -0.12 0.22 -0.04 4.32 4.59 1ia5A1 THR 55 HG23 -0.11 0.02 -0.03 -0.04 1.22 1.06 1ia5A1 THR 56 H -0.20 0.63 0.41 -0.55 8.28 8.57 1ia5A1 THR 56 HA 0.02 0.33 0.86 -0.75 4.39 4.85 1ia5A1 THR 56 HB 0.05 0.02 0.10 -0.04 4.32 4.45 1ia5A1 THR 56 HG23 0.04 0.00 -0.25 -0.04 1.22 0.98 1ia5A1 PHE 57 H 0.24 0.31 0.19 -0.55 8.34 8.53 1ia5A1 PHE 57 HA 0.08 0.21 0.96 -0.75 4.62 5.12 1ia5A1 PHE 57 HB2 0.15 0.04 0.05 -0.04 3.15 3.34 1ia5A1 PHE 57 HB3 0.12 0.09 0.03 -0.04 3.06 3.27 1ia5A1 PHE 57 HD2 0.05 0.14 -0.03 -0.04 7.28 7.40 1ia5A1 PHE 57 HE2 0.13 0.01 -0.25 -0.04 7.38 7.24 1ia5A1 PHE 57 HZ 0.19 -0.05 -0.18 -0.04 7.32 7.23 1ia5A1 GLY 58 H 0.15 0.65 0.11 -0.55 8.43 8.80 1ia5A1 GLY 58 HA2 0.11 0.04 0.59 -0.51 4.01 4.23 1ia5A1 GLY 58 HA3 0.08 -0.10 0.34 -0.51 4.01 3.82 1ia5A1 TYR 59 H 0.13 0.08 0.19 -0.55 8.29 8.14 1ia5A1 TYR 59 HA -0.04 0.16 0.59 -0.75 4.56 4.52 1ia5A1 TYR 59 HB2 -0.34 0.03 0.11 -0.04 3.06 2.82 1ia5A1 TYR 59 HB3 -0.19 -0.05 0.14 -0.04 2.98 2.84 1ia5A1 TYR 59 HD2 -1.10 -0.02 -0.10 -0.04 7.15 5.89 1ia5A1 TYR 59 HE2 -1.06 -0.01 -0.19 -0.04 6.85 5.55 1ia5A1 LYS 60 H -0.10 0.37 0.25 -0.55 8.42 8.38 1ia5A1 LYS 60 HA -0.32 0.06 0.38 -0.75 4.32 3.69 1ia5A1 LYS 60 HB2 -0.16 0.08 -0.11 -0.04 1.87 1.64 1ia5A1 LYS 60 HB3 -0.13 -0.10 -0.08 -0.04 1.79 1.44 1ia5A1 LYS 60 HG2 -0.20 -0.02 -0.31 -0.04 1.46 0.89 1ia5A1 LYS 60 HG3 -0.04 -0.04 -0.03 -0.04 1.46 1.30 1ia5A1 LYS 60 HD2 -0.12 0.01 -0.00 -0.04 1.69 1.54 1ia5A1 LYS 60 HD3 -0.27 -0.02 -0.18 -0.04 1.68 1.17 1ia5A1 LYS 60 HE2 -0.20 0.01 -0.05 -0.04 2.99 2.71 1ia5A1 LYS 60 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.90 1ia5A1 GLU 61 H -0.06 0.13 0.09 -0.55 8.60 8.22 1ia5A1 GLU 61 HA 0.35 0.40 0.99 -0.75 4.29 5.29 1ia5A1 GLU 61 HB2 0.09 -0.06 0.23 -0.04 2.09 2.31 1ia5A1 GLU 61 HB3 0.16 -0.08 0.17 -0.04 1.99 2.20 1ia5A1 GLU 61 HG2 0.23 0.16 0.05 -0.04 2.34 2.74 1ia5A1 GLU 61 HG3 -0.09 -0.10 -0.07 -0.04 2.34 2.04 1ia5A1 TRP 62 H 0.32 0.51 0.04 -0.55 7.97 8.29 1ia5A1 TRP 62 HA -0.00 0.11 0.45 -0.75 4.62 4.42 1ia5A1 TRP 62 HB2 -0.02 -0.05 0.08 -0.04 3.23 3.20 1ia5A1 TRP 62 HB3 -0.01 0.09 -0.26 -0.04 3.23 3.00 1ia5A1 TRP 62 HD1 0.04 0.21 -0.27 -0.04 7.22 7.17 1ia5A1 TRP 62 HE1 -0.02 0.07 -0.07 -0.04 10.20 10.14 1ia5A1 TRP 62 HE3 -0.03 0.01 -0.06 -0.04 7.59 7.46 1ia5A1 TRP 62 HZ2 -0.07 0.15 -0.34 -0.04 7.44 7.14 1ia5A1 TRP 62 HZ3 -0.04 0.06 -0.23 -0.04 7.13 6.88 1ia5A1 TRP 62 HH2 -0.06 0.11 -0.55 -0.04 7.19 6.65 1ia5A1 SER 63 H -0.02 0.18 0.05 -0.55 8.46 8.13 1ia5A1 SER 63 HA -0.36 0.33 0.31 -0.75 4.49 4.02 1ia5A1 SER 63 HB2 -0.15 0.01 0.07 -0.04 3.95 3.84 1ia5A1 SER 63 HB3 -0.07 -0.03 -0.07 -0.04 3.93 3.71 1ia5A1 GLY 64 H -2.33 0.01 -0.25 -0.55 8.43 5.32 1ia5A1 GLY 64 HA2 -1.91 0.10 -0.03 -0.51 4.01 1.66 1ia5A1 GLY 64 HA3 -0.85 0.11 0.55 -0.51 4.01 3.31 1ia5A1 PRO 65 HA -0.44 0.29 0.30 -0.51 4.44 4.08 1ia5A1 PRO 65 HB2 -0.21 0.13 -0.20 -0.04 2.28 1.96 1ia5A1 PRO 65 HB3 -0.20 -0.05 -0.13 -0.04 2.02 1.60 1ia5A1 PRO 65 HG2 -0.11 -0.00 -0.20 -0.04 2.03 1.68 1ia5A1 PRO 65 HG3 -0.16 -0.01 -0.02 -0.04 2.03 1.80 1ia5A1 PRO 65 HD2 -0.06 0.08 0.16 -0.04 3.68 3.81 1ia5A1 PRO 65 HD3 -0.13 0.08 0.13 -0.04 3.65 3.68 1ia5A1 LEU 66 H -0.44 0.51 0.25 -0.55 8.37 8.15 1ia5A1 LEU 66 HA -0.04 0.10 0.53 -0.75 4.35 4.19 1ia5A1 LEU 66 HB2 -0.91 0.10 0.29 -0.04 1.64 1.07 1ia5A1 LEU 66 HB3 -1.03 -0.06 0.00 -0.04 1.64 0.52 1ia5A1 LEU 66 HG -1.62 -0.04 0.01 -0.04 1.64 -0.05 1ia5A1 LEU 66 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 1ia5A1 LEU 66 HD23 -1.37 0.02 -0.03 -0.04 0.89 -0.53 1ia5A1 ILE 67 H -0.22 0.54 0.21 -0.55 8.25 8.23 1ia5A1 ILE 67 HA -0.02 0.19 0.95 -0.75 4.18 4.55 1ia5A1 ILE 67 HB -0.40 -0.03 0.08 -0.04 1.89 1.50 1ia5A1 ILE 67 HG12 0.29 0.03 -0.05 -0.04 1.49 1.72 1ia5A1 ILE 67 HG13 0.14 -0.05 -0.41 -0.04 1.21 0.84 1ia5A1 ILE 67 HG23 -0.34 -0.00 -0.19 -0.04 0.93 0.35 1ia5A1 ILE 67 HD13 0.45 -0.02 -0.12 -0.04 0.88 1.15 1ia5A1 SER 68 H -0.10 0.68 0.24 -0.55 8.46 8.73 1ia5A1 SER 68 HA -0.22 0.20 1.01 -0.75 4.49 4.73 1ia5A1 SER 68 HB2 -0.10 0.02 -0.22 -0.04 3.95 3.61 1ia5A1 SER 68 HB3 -0.05 -0.07 -0.00 -0.04 3.93 3.77 1ia5A1 VAL 69 H -0.05 0.66 0.29 -0.55 8.24 8.59 1ia5A1 VAL 69 HA 0.03 0.24 0.61 -0.75 4.13 4.25 1ia5A1 VAL 69 HB 0.21 -0.04 -0.06 -0.04 2.12 2.19 1ia5A1 VAL 69 HG13 0.13 0.04 -0.08 -0.04 0.97 1.02 1ia5A1 VAL 69 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.66 1ia5A1 SER 70 H 0.06 0.47 0.28 -0.55 8.46 8.73 1ia5A1 SER 70 HA 0.09 0.21 0.49 -0.75 4.49 4.53 1ia5A1 SER 70 HB2 0.08 0.18 0.21 -0.04 3.95 4.38 1ia5A1 SER 70 HB3 0.07 0.03 -0.17 -0.04 3.93 3.81 1ia5A1 GLY 71 H 0.07 0.62 0.43 -0.55 8.43 9.00 1ia5A1 GLY 71 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 1ia5A1 GLY 71 HA3 0.05 0.22 0.82 -0.51 4.01 4.59 1ia5A1 SER 72 H 0.04 0.28 0.17 -0.55 8.46 8.40 1ia5A1 SER 72 HA 0.04 0.30 1.21 -0.75 4.49 5.30 1ia5A1 SER 72 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1ia5A1 SER 72 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 1ia5A1 ASP 73 H 0.02 0.58 0.29 -0.55 8.40 8.74 1ia5A1 ASP 73 HA 0.00 0.41 0.53 -0.75 4.63 4.82 1ia5A1 ASP 73 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.60 1ia5A1 ASP 73 HB3 -0.00 0.02 0.27 -0.04 2.70 2.95 1ia5A1 LEU 74 H 0.03 0.01 -0.39 -0.55 8.37 7.47 1ia5A1 LEU 74 HA 0.02 0.36 0.76 -0.75 4.35 4.74 1ia5A1 LEU 74 HB2 0.06 -0.14 -0.13 -0.04 1.64 1.39 1ia5A1 LEU 74 HB3 0.06 0.07 -0.12 -0.04 1.64 1.61 1ia5A1 LEU 74 HG 0.05 -0.12 -0.49 -0.04 1.64 1.04 1ia5A1 LEU 74 HD13 0.08 0.01 -0.30 -0.04 0.93 0.68 1ia5A1 LEU 74 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 1ia5A1 THR 75 H -0.04 0.61 0.31 -0.55 8.28 8.61 1ia5A1 THR 75 HA -0.08 0.14 0.92 -0.75 4.39 4.62 1ia5A1 THR 75 HB -0.66 -0.02 0.20 -0.04 4.32 3.80 1ia5A1 THR 75 HG23 -0.34 -0.02 -0.08 -0.04 1.22 0.73 1ia5A1 ILE 76 H 0.02 0.71 0.36 -0.55 8.25 8.79 1ia5A1 ILE 76 HA 0.15 0.33 1.08 -0.75 4.18 4.99 1ia5A1 ILE 76 HB 0.25 0.02 0.19 -0.04 1.89 2.31 1ia5A1 ILE 76 HG12 0.23 -0.12 0.02 -0.04 1.49 1.57 1ia5A1 ILE 76 HG13 0.36 0.07 -0.26 -0.04 1.21 1.33 1ia5A1 ILE 76 HG23 0.18 0.02 -0.17 -0.04 0.93 0.92 1ia5A1 ILE 76 HD13 0.63 -0.01 -0.10 -0.04 0.88 1.35 1ia5A1 THR 77 H 0.22 0.76 0.44 -0.55 8.28 9.15 1ia5A1 THR 77 HA 0.10 0.36 1.13 -0.75 4.39 5.22 1ia5A1 THR 77 HB 0.09 0.05 0.15 -0.04 4.32 4.56 1ia5A1 THR 77 HG23 0.04 -0.02 -0.25 -0.04 1.22 0.95 1ia5A1 GLY 78 H 0.01 0.36 0.24 -0.55 8.43 8.50 1ia5A1 GLY 78 HA2 -0.36 0.09 1.04 -0.51 4.01 4.27 1ia5A1 GLY 78 HA3 -0.72 0.07 0.32 -0.51 4.01 3.17 1ia5A1 ALA 79 H -0.14 0.69 0.33 -0.55 8.40 8.74 1ia5A1 ALA 79 HA 0.03 0.06 0.68 -0.75 4.34 4.35 1ia5A1 ALA 79 HB3 0.04 -0.02 0.13 -0.04 1.41 1.53 1ia5A1 SER 80 H 0.07 0.10 0.18 -0.55 8.46 8.26 1ia5A1 SER 80 HA 0.12 0.06 0.52 -0.75 4.49 4.42 1ia5A1 SER 80 HB2 0.06 0.04 0.16 -0.04 3.95 4.16 1ia5A1 SER 80 HB3 0.05 -0.02 0.18 -0.04 3.93 4.10 1ia5A1 GLY 81 H 0.09 0.15 0.24 -0.55 8.43 8.36 1ia5A1 GLY 81 HA2 0.04 -0.00 0.37 -0.51 4.01 3.91 1ia5A1 GLY 81 HA3 0.06 0.04 0.47 -0.51 4.01 4.06 1ia5A1 HIS 82 H 0.29 0.43 -0.22 -0.55 8.41 8.37 1ia5A1 HIS 82 HA 0.07 0.08 0.58 -0.75 4.63 4.61 1ia5A1 HIS 82 HB2 0.14 0.01 -0.08 -0.04 3.26 3.28 1ia5A1 HIS 82 HB3 0.10 -0.02 0.11 -0.04 3.20 3.35 1ia5A1 HIS 82 HD2 0.12 0.01 -0.26 -0.04 6.97 6.79 1ia5A1 HIS 82 HE1 0.06 0.50 0.23 -0.04 7.75 8.49 1ia5A1 SER 83 H 0.09 0.64 0.42 -0.55 8.46 9.07 1ia5A1 SER 83 HA -0.35 0.15 0.41 -0.75 4.49 3.94 1ia5A1 SER 83 HB2 -0.04 -0.06 0.02 -0.04 3.95 3.83 1ia5A1 SER 83 HB3 -0.09 0.10 -0.03 -0.04 3.93 3.87 1ia5A1 ILE 84 H -0.02 0.80 0.36 -0.55 8.25 8.85 1ia5A1 ILE 84 HA 0.21 0.11 0.98 -0.75 4.18 4.73 1ia5A1 ILE 84 HB -0.01 -0.01 0.21 -0.04 1.89 2.05 1ia5A1 ILE 84 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 1ia5A1 ILE 84 HG13 0.15 -0.07 -0.35 -0.04 1.21 0.90 1ia5A1 ILE 84 HG23 0.45 -0.00 -0.12 -0.04 0.93 1.21 1ia5A1 ILE 84 HD13 -0.41 -0.01 -0.10 -0.04 0.88 0.32 1ia5A1 ASN 85 H 0.25 0.76 0.23 -0.55 8.53 9.22 1ia5A1 ASN 85 HA 0.18 0.07 0.85 -0.75 4.76 5.10 1ia5A1 ASN 85 HB2 0.11 -0.04 -0.04 -0.04 2.88 2.86 1ia5A1 ASN 85 HB3 0.15 0.14 0.19 -0.04 2.79 3.23 1ia5A1 ASN 85 HD21 0.06 -0.02 -0.02 -0.04 7.03 7.01 1ia5A1 ASN 85 HD22 0.07 0.03 -0.02 -0.04 7.74 7.79 1ia5A1 GLY 86 H 0.30 0.61 0.30 -0.55 8.43 9.09 1ia5A1 GLY 86 HA2 0.26 0.08 0.51 -0.51 4.01 4.35 1ia5A1 GLY 86 HA3 0.35 0.03 0.31 -0.51 4.01 4.19 1ia5A1 ASP 87 H 0.14 0.02 -0.11 -0.55 8.40 7.90 1ia5A1 ASP 87 HA -0.01 -0.10 0.32 -0.75 4.63 4.09 1ia5A1 ASP 87 HB2 0.10 0.01 -0.08 -0.04 2.71 2.70 1ia5A1 ASP 87 HB3 0.14 0.18 0.02 -0.04 2.70 3.01 1ia5A1 GLY 88 H -0.19 0.23 -0.05 -0.55 8.43 7.87 1ia5A1 GLY 88 HA2 0.07 0.14 0.16 -0.51 4.01 3.86 1ia5A1 GLY 88 HA3 -0.60 0.11 -0.13 -0.51 4.01 2.88 1ia5A1 SER 89 H -0.86 0.02 -0.36 -0.55 8.46 6.71 1ia5A1 SER 89 HA -0.57 0.08 0.35 -0.75 4.49 3.60 1ia5A1 SER 89 HB2 0.02 0.09 0.06 -0.04 3.95 4.09 1ia5A1 SER 89 HB3 -0.23 -0.09 0.02 -0.04 3.93 3.59 1ia5A1 ARG 90 H -0.21 0.37 -0.38 -0.55 8.46 7.68 1ia5A1 ARG 90 HA -0.29 0.04 0.47 -0.75 4.34 3.80 1ia5A1 ARG 90 HB2 -0.55 0.10 0.09 -0.04 1.90 1.51 1ia5A1 ARG 90 HB3 -0.90 -0.05 0.06 -0.04 1.80 0.87 1ia5A1 ARG 90 HG2 -0.31 -0.05 0.05 -0.04 1.67 1.31 1ia5A1 ARG 90 HG3 -0.19 -0.02 0.08 -0.04 1.67 1.50 1ia5A1 ARG 90 HD2 -0.36 -0.07 0.05 -0.04 3.22 2.79 1ia5A1 ARG 90 HD3 -0.15 -0.08 0.05 -0.04 3.22 3.00 1ia5A1 TRP 91 H 0.23 0.49 -0.11 -0.55 7.97 8.03 1ia5A1 TRP 91 HA 0.16 0.15 0.83 -0.75 4.62 5.00 1ia5A1 TRP 91 HB2 -0.01 0.06 0.09 -0.04 3.23 3.34 1ia5A1 TRP 91 HB3 0.11 -0.03 -0.03 -0.04 3.23 3.23 1ia5A1 TRP 91 HD1 0.06 0.06 -0.03 -0.04 7.22 7.26 1ia5A1 TRP 91 HE1 -0.19 0.39 0.24 -0.04 10.20 10.60 1ia5A1 TRP 91 HE3 -0.12 0.01 0.08 -0.04 7.59 7.52 1ia5A1 TRP 91 HZ2 -0.03 -0.08 0.18 -0.04 7.44 7.47 1ia5A1 TRP 91 HZ3 -0.01 0.31 -0.01 -0.04 7.13 7.37 1ia5A1 TRP 91 HH2 0.07 0.07 -0.05 -0.04 7.19 7.24 1ia5A1 TRP 92 H 0.10 0.21 -0.00 -0.55 7.97 7.73 1ia5A1 TRP 92 HA 0.15 -0.06 0.26 -0.75 4.62 4.23 1ia5A1 TRP 92 HB2 0.10 0.08 0.12 -0.04 3.23 3.49 1ia5A1 TRP 92 HB3 0.09 -0.06 -0.24 -0.04 3.23 2.98 1ia5A1 TRP 92 HD1 0.13 0.10 0.03 -0.04 7.22 7.43 1ia5A1 TRP 92 HE1 0.06 0.37 0.05 -0.04 10.20 10.64 1ia5A1 TRP 92 HE3 0.07 0.23 -0.09 -0.04 7.59 7.76 1ia5A1 TRP 92 HZ2 0.07 0.01 -0.11 -0.04 7.44 7.36 1ia5A1 TRP 92 HZ3 0.06 0.04 -0.36 -0.04 7.13 6.83 1ia5A1 TRP 92 HH2 0.06 -0.15 -0.11 -0.04 7.19 6.94 1ia5A1 ASP 93 H 0.26 -0.05 0.29 -0.55 8.40 8.35 1ia5A1 ASP 93 HA 0.14 0.22 0.80 -0.75 4.63 5.03 1ia5A1 ASP 93 HB2 0.09 -0.05 0.20 -0.04 2.71 2.91 1ia5A1 ASP 93 HB3 0.15 0.20 -0.12 -0.04 2.70 2.87 1ia5A1 GLY 94 H 0.11 0.36 0.22 -0.55 8.43 8.58 1ia5A1 GLY 94 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 1ia5A1 GLY 94 HA3 -0.02 0.12 0.57 -0.51 4.01 4.18 1ia5A1 GLU 95 H 0.05 0.02 -0.28 -0.55 8.60 7.84 1ia5A1 GLU 95 HA -0.18 0.24 0.81 -0.75 4.29 4.40 1ia5A1 GLU 95 HB2 0.05 0.19 -0.30 -0.04 2.09 1.99 1ia5A1 GLU 95 HB3 0.02 -0.15 -0.19 -0.04 1.99 1.62 1ia5A1 GLU 95 HG2 0.01 0.16 -0.26 -0.04 2.34 2.22 1ia5A1 GLU 95 HG3 0.02 -0.08 -0.21 -0.04 2.34 2.04 1ia5A1 GLY 96 H 0.14 -0.02 -0.00 -0.55 8.43 8.00 1ia5A1 GLY 96 HA2 0.17 0.17 0.31 -0.51 4.01 4.15 1ia5A1 GLY 96 HA3 0.29 -0.11 0.11 -0.51 4.01 3.79 1ia5A1 GLY 97 H 0.10 0.02 0.10 -0.55 8.43 8.11 1ia5A1 GLY 97 HA2 0.03 0.20 0.57 -0.51 4.01 4.31 1ia5A1 GLY 97 HA3 0.03 -0.06 0.36 -0.51 4.01 3.83 1ia5A1 ASN 98 H 0.11 0.61 -0.24 -0.55 8.53 8.46 1ia5A1 ASN 98 HA 0.05 0.12 0.60 -0.75 4.76 4.78 1ia5A1 ASN 98 HB2 0.06 0.13 0.07 -0.04 2.88 3.10 1ia5A1 ASN 98 HB3 0.05 -0.05 0.02 -0.04 2.79 2.77 1ia5A1 ASN 98 HD21 0.21 -0.08 -0.04 -0.04 7.03 7.08 1ia5A1 ASN 98 HD22 0.14 0.05 -0.02 -0.04 7.74 7.87 1ia5A1 GLY 99 H 0.06 0.32 -0.18 -0.55 8.43 8.08 1ia5A1 GLY 99 HA2 0.04 0.11 0.33 -0.51 4.01 3.98 1ia5A1 GLY 99 HA3 0.03 -0.05 0.26 -0.51 4.01 3.74 1ia5A1 GLY 100 H 0.04 0.06 0.07 -0.55 8.43 8.05 1ia5A1 GLY 100 HA2 0.06 -0.01 0.31 -0.51 4.01 3.85 1ia5A1 GLY 100 HA3 0.08 0.02 0.49 -0.51 4.01 4.09 1ia5A1 LYS 101 H 0.14 0.09 0.14 -0.55 8.42 8.23 1ia5A1 LYS 101 HA 0.13 -0.02 0.40 -0.75 4.32 4.07 1ia5A1 LYS 101 HB2 0.29 0.08 0.04 -0.04 1.87 2.24 1ia5A1 LYS 101 HB3 0.31 0.08 -0.01 -0.04 1.79 2.12 1ia5A1 LYS 101 HG2 0.16 -0.05 0.05 -0.04 1.46 1.57 1ia5A1 LYS 101 HG3 0.14 -0.10 0.07 -0.04 1.46 1.52 1ia5A1 LYS 101 HD2 0.21 0.21 0.08 -0.04 1.69 2.14 1ia5A1 LYS 101 HD3 0.24 -0.01 0.06 -0.04 1.68 1.93 1ia5A1 LYS 101 HE2 0.08 -0.09 0.02 -0.04 2.99 2.97 1ia5A1 LYS 101 HE3 0.07 -0.07 0.01 -0.04 2.99 2.96 1ia5A1 THR 102 H 0.13 0.04 0.10 -0.55 8.28 8.00 1ia5A1 THR 102 HA 0.06 0.13 0.61 -0.75 4.39 4.43 1ia5A1 THR 102 HB 0.12 -0.09 -0.18 -0.04 4.32 4.13 1ia5A1 THR 102 HG23 0.01 0.03 -0.33 -0.04 1.22 0.90 1ia5A1 LYS 103 H -0.04 0.18 0.06 -0.55 8.42 8.07 1ia5A1 LYS 103 HA -0.42 0.17 0.80 -0.75 4.32 4.12 1ia5A1 LYS 103 HB2 -0.10 -0.08 -0.11 -0.04 1.87 1.54 1ia5A1 LYS 103 HB3 -0.30 -0.04 -0.18 -0.04 1.79 1.23 1ia5A1 LYS 103 HG2 0.26 -0.01 -0.32 -0.04 1.46 1.35 1ia5A1 LYS 103 HG3 0.11 0.31 -0.28 -0.04 1.46 1.56 1ia5A1 LYS 103 HD2 0.12 -0.04 -0.14 -0.04 1.69 1.59 1ia5A1 LYS 103 HD3 0.24 0.02 -0.17 -0.04 1.68 1.73 1ia5A1 LYS 103 HE2 0.26 -0.37 0.04 -0.04 2.99 2.88 1ia5A1 LYS 103 HE3 0.31 0.27 -0.05 -0.04 2.99 3.48 1ia5A1 PRO 104 HA -0.64 0.06 0.26 -0.51 4.44 3.62 1ia5A1 PRO 104 HB2 -0.91 0.04 -0.19 -0.04 2.28 1.19 1ia5A1 PRO 104 HB3 -1.53 -0.10 -0.28 -0.04 2.02 0.07 1ia5A1 PRO 104 HG2 -0.99 -0.02 0.07 -0.04 2.03 1.05 1ia5A1 PRO 104 HG3 -0.51 0.04 0.05 -0.04 2.03 1.57 1ia5A1 PRO 104 HD2 -1.65 0.00 0.19 -0.04 3.68 2.19 1ia5A1 PRO 104 HD3 -0.84 0.23 0.28 -0.04 3.65 3.28 1ia5A1 LYS 105 H -0.40 0.44 0.13 -0.55 8.42 8.04 1ia5A1 LYS 105 HA -0.21 0.07 0.51 -0.75 4.32 3.94 1ia5A1 LYS 105 HB2 -0.23 0.03 0.07 -0.04 1.87 1.70 1ia5A1 LYS 105 HB3 -0.13 -0.06 -0.06 -0.04 1.79 1.50 1ia5A1 LYS 105 HG2 -0.12 -0.09 0.04 -0.04 1.46 1.25 1ia5A1 LYS 105 HG3 -0.18 0.14 0.10 -0.04 1.46 1.48 1ia5A1 LYS 105 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.55 1ia5A1 LYS 105 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.47 1ia5A1 LYS 105 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 1ia5A1 LYS 105 HE3 -0.07 0.06 -0.00 -0.04 2.99 2.94 1ia5A1 PHE 106 H -0.04 0.44 0.21 -0.55 8.34 8.40 1ia5A1 PHE 106 HA -0.35 0.08 0.46 -0.75 4.62 4.05 1ia5A1 PHE 106 HB2 -0.25 0.13 0.18 -0.04 3.15 3.17 1ia5A1 PHE 106 HB3 -0.26 0.04 0.21 -0.04 3.06 3.01 1ia5A1 PHE 106 HD2 -0.19 -0.02 -0.15 -0.04 7.28 6.88 1ia5A1 PHE 106 HE2 -0.07 -0.03 -0.10 -0.04 7.38 7.15 1ia5A1 PHE 106 HZ 0.05 -0.01 -0.33 -0.04 7.32 6.99 1ia5A1 PHE 107 H 0.04 0.59 0.21 -0.55 8.34 8.63 1ia5A1 PHE 107 HA -0.03 0.26 0.92 -0.75 4.62 5.01 1ia5A1 PHE 107 HB2 -0.45 -0.06 -0.19 -0.04 3.15 2.41 1ia5A1 PHE 107 HB3 -0.61 -0.07 0.07 -0.04 3.06 2.40 1ia5A1 PHE 107 HD2 0.02 -0.04 -0.37 -0.04 7.28 6.84 1ia5A1 PHE 107 HE2 0.13 0.00 -0.19 -0.04 7.38 7.29 1ia5A1 PHE 107 HZ 0.25 0.01 -0.16 -0.04 7.32 7.38 1ia5A1 ALA 108 H -0.19 0.70 0.27 -0.55 8.40 8.62 1ia5A1 ALA 108 HA -0.11 0.12 0.88 -0.75 4.34 4.48 1ia5A1 ALA 108 HB3 -0.53 -0.01 0.14 -0.04 1.41 0.97 1ia5A1 ALA 109 H 0.31 0.56 0.21 -0.55 8.40 8.93 1ia5A1 ALA 109 HA 0.30 0.21 0.84 -0.75 4.34 4.93 1ia5A1 ALA 109 HB3 0.37 -0.03 0.05 -0.04 1.41 1.76 1ia5A1 HIS 110 H 0.12 0.41 -0.10 -0.55 8.41 8.29 1ia5A1 HIS 110 HA 0.08 0.36 1.08 -0.75 4.63 5.40 1ia5A1 HIS 110 HB2 0.05 0.01 -0.02 -0.04 3.26 3.27 1ia5A1 HIS 110 HB3 0.05 -0.01 -0.00 -0.04 3.20 3.19 1ia5A1 HIS 110 HD2 0.10 0.05 -0.73 -0.04 6.97 6.34 1ia5A1 HIS 110 HE1 0.01 0.00 -0.09 -0.04 7.75 7.63 1ia5A1 SER 111 H 0.11 0.40 0.19 -0.55 8.46 8.62 1ia5A1 SER 111 HA 0.07 0.32 0.42 -0.75 4.49 4.55 1ia5A1 SER 111 HB2 0.09 0.07 0.00 -0.04 3.95 4.08 1ia5A1 SER 111 HB3 0.07 -0.04 0.23 -0.04 3.93 4.14 1ia5A1 LEU 112 H 0.10 0.08 -0.17 -0.55 8.37 7.84 1ia5A1 LEU 112 HA 0.09 0.28 0.93 -0.75 4.35 4.89 1ia5A1 LEU 112 HB2 0.11 -0.07 -0.08 -0.04 1.64 1.55 1ia5A1 LEU 112 HB3 0.09 -0.02 -0.15 -0.04 1.64 1.53 1ia5A1 LEU 112 HG 0.14 0.19 -0.37 -0.04 1.64 1.56 1ia5A1 LEU 112 HD13 0.19 -0.01 -0.20 -0.04 0.93 0.88 1ia5A1 LEU 112 HD23 0.11 0.01 -0.22 -0.04 0.89 0.75 1ia5A1 THR 113 H 0.07 0.58 0.34 -0.55 8.28 8.72 1ia5A1 THR 113 HA 0.11 0.27 1.06 -0.75 4.39 5.07 1ia5A1 THR 113 HB 0.05 -0.06 0.15 -0.04 4.32 4.42 1ia5A1 THR 113 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.22 1ia5A1 ASN 114 H 0.15 0.66 0.46 -0.55 8.53 9.25 1ia5A1 ASN 114 HA 0.08 0.21 0.61 -0.75 4.76 4.90 1ia5A1 ASN 114 HB2 -0.03 -0.04 0.02 -0.04 2.88 2.79 1ia5A1 ASN 114 HB3 -0.00 -0.06 0.16 -0.04 2.79 2.84 1ia5A1 ASN 114 HD21 -0.06 -0.00 0.08 -0.04 7.03 7.01 1ia5A1 ASN 114 HD22 -0.04 -0.04 0.13 -0.04 7.74 7.75 1ia5A1 SER 115 H 0.06 0.26 0.11 -0.55 8.46 8.35 1ia5A1 SER 115 HA 0.02 0.33 1.05 -0.75 4.49 5.13 1ia5A1 SER 115 HB2 0.06 -0.09 -0.14 -0.04 3.95 3.74 1ia5A1 SER 115 HB3 0.05 0.13 0.03 -0.04 3.93 4.09 1ia5A1 VAL 116 H 0.00 0.72 0.38 -0.55 8.24 8.79 1ia5A1 VAL 116 HA -0.01 0.19 1.11 -0.75 4.13 4.67 1ia5A1 VAL 116 HB -0.04 -0.02 0.16 -0.04 2.12 2.18 1ia5A1 VAL 116 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1ia5A1 VAL 116 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 1ia5A1 ILE 117 H -0.03 0.74 0.37 -0.55 8.25 8.77 1ia5A1 ILE 117 HA 0.04 0.29 0.94 -0.75 4.18 4.69 1ia5A1 ILE 117 HB -0.11 -0.05 0.21 -0.04 1.89 1.90 1ia5A1 ILE 117 HG12 0.12 0.06 -0.07 -0.04 1.49 1.56 1ia5A1 ILE 117 HG13 0.04 -0.04 -0.32 -0.04 1.21 0.84 1ia5A1 ILE 117 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.73 1ia5A1 ILE 117 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1ia5A1 SER 118 H 0.03 0.76 0.38 -0.55 8.46 9.10 1ia5A1 SER 118 HA -0.01 0.32 1.24 -0.75 4.49 5.29 1ia5A1 SER 118 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 1ia5A1 SER 118 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 1ia5A1 GLY 119 H 0.03 0.63 0.26 -0.55 8.43 8.81 1ia5A1 GLY 119 HA2 0.07 0.28 0.49 -0.51 4.01 4.34 1ia5A1 GLY 119 HA3 0.08 -0.00 0.46 -0.51 4.01 4.03 1ia5A1 LEU 120 H 0.08 0.02 -0.33 -0.55 8.37 7.59 1ia5A1 LEU 120 HA 0.32 0.08 0.50 -0.75 4.35 4.50 1ia5A1 LEU 120 HB2 0.09 -0.06 -0.06 -0.04 1.64 1.58 1ia5A1 LEU 120 HB3 0.07 0.01 -0.12 -0.04 1.64 1.55 1ia5A1 LEU 120 HG 0.07 -0.00 -0.21 -0.04 1.64 1.45 1ia5A1 LEU 120 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 1ia5A1 LEU 120 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63 1ia5A1 LYS 121 H 0.12 0.18 0.16 -0.55 8.42 8.33 1ia5A1 LYS 121 HA -0.01 0.25 1.01 -0.75 4.32 4.82 1ia5A1 LYS 121 HB2 -0.10 0.07 0.06 -0.04 1.87 1.86 1ia5A1 LYS 121 HB3 -0.37 0.07 0.24 -0.04 1.79 1.70 1ia5A1 LYS 121 HG2 -0.05 -0.01 -0.12 -0.04 1.46 1.24 1ia5A1 LYS 121 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.41 1ia5A1 LYS 121 HD2 -0.11 0.08 0.04 -0.04 1.69 1.66 1ia5A1 LYS 121 HD3 -0.10 -0.04 0.02 -0.04 1.68 1.51 1ia5A1 LYS 121 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1ia5A1 LYS 121 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1ia5A1 ILE 122 H -0.04 0.85 0.42 -0.55 8.25 8.93 1ia5A1 ILE 122 HA -0.12 0.30 1.11 -0.75 4.18 4.72 1ia5A1 ILE 122 HB -0.19 -0.01 0.16 -0.04 1.89 1.81 1ia5A1 ILE 122 HG12 -0.67 0.01 -0.08 -0.04 1.49 0.70 1ia5A1 ILE 122 HG13 -0.24 0.05 -0.14 -0.04 1.21 0.83 1ia5A1 ILE 122 HG23 -0.58 -0.02 -0.18 -0.04 0.93 0.11 1ia5A1 ILE 122 HD13 -0.06 -0.00 -0.22 -0.04 0.88 0.56 1ia5A1 VAL 123 H -0.01 0.72 0.38 -0.55 8.24 8.79 1ia5A1 VAL 123 HA 0.04 0.17 1.04 -0.75 4.13 4.64 1ia5A1 VAL 123 HB 0.07 -0.01 0.11 -0.04 2.12 2.24 1ia5A1 VAL 123 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.98 1ia5A1 VAL 123 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 1ia5A1 ASN 124 H 0.15 0.54 0.25 -0.55 8.53 8.91 1ia5A1 ASN 124 HA 0.44 0.07 0.41 -0.75 4.76 4.92 1ia5A1 ASN 124 HB2 0.10 -0.00 -0.15 -0.04 2.88 2.78 1ia5A1 ASN 124 HB3 -0.05 -0.19 0.15 -0.04 2.79 2.65 1ia5A1 ASN 124 HD21 0.14 0.04 -0.01 -0.04 7.03 7.17 1ia5A1 ASN 124 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.74 1ia5A1 SER 125 H 0.17 0.03 -0.09 -0.55 8.46 8.02 1ia5A1 SER 125 HA 0.35 0.14 0.59 -0.75 4.49 4.82 1ia5A1 SER 125 HB2 0.27 0.09 -0.06 -0.04 3.95 4.21 1ia5A1 SER 125 HB3 -0.04 -0.11 -0.03 -0.04 3.93 3.71 1ia5A1 PRO 126 HA 0.03 0.01 0.49 -0.51 4.44 4.46 1ia5A1 PRO 126 HB2 -0.56 0.14 -0.01 -0.04 2.28 1.80 1ia5A1 PRO 126 HB3 -0.96 0.01 0.07 -0.04 2.02 1.10 1ia5A1 PRO 126 HG2 -1.16 0.12 0.10 -0.04 2.03 1.04 1ia5A1 PRO 126 HG3 -0.91 0.07 0.07 -0.04 2.03 1.22 1ia5A1 PRO 126 HD2 -0.22 0.14 0.15 -0.04 3.68 3.70 1ia5A1 PRO 126 HD3 -0.12 0.09 0.23 -0.04 3.65 3.81 1ia5A1 VAL 127 H -0.06 0.17 -0.28 -0.55 8.24 7.52 1ia5A1 VAL 127 HA 0.05 0.10 0.28 -0.75 4.13 3.80 1ia5A1 VAL 127 HB -0.03 0.07 -0.49 -0.04 2.12 1.62 1ia5A1 VAL 127 HG13 -0.18 0.04 -0.34 -0.04 0.97 0.45 1ia5A1 VAL 127 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1ia5A1 GLN 128 H -0.06 0.10 0.09 -0.55 8.47 8.05 1ia5A1 GLN 128 HA -0.06 0.02 0.32 -0.75 4.36 3.89 1ia5A1 GLN 128 HB2 -0.05 -0.03 0.02 -0.04 2.15 2.04 1ia5A1 GLN 128 HB3 -0.03 0.02 -0.14 -0.04 2.02 1.83 1ia5A1 GLN 128 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.25 1ia5A1 GLN 128 HG3 -0.06 -0.04 0.01 -0.04 2.39 2.26 1ia5A1 GLN 128 HE21 -0.03 0.04 0.04 -0.04 6.97 6.98 1ia5A1 GLN 128 HE22 -0.03 -0.07 0.01 -0.04 7.69 7.56 1ia5A1 VAL 129 H -0.10 0.62 0.11 -0.55 8.24 8.32 1ia5A1 VAL 129 HA -0.12 0.06 0.81 -0.75 4.13 4.12 1ia5A1 VAL 129 HB -0.25 0.14 0.35 -0.04 2.12 2.31 1ia5A1 VAL 129 HG13 -0.69 -0.03 -0.05 -0.04 0.97 0.16 1ia5A1 VAL 129 HG23 -0.15 0.02 -0.07 -0.04 0.95 0.71 1ia5A1 PHE 130 H -0.05 0.66 0.28 -0.55 8.34 8.68 1ia5A1 PHE 130 HA 0.08 0.26 0.90 -0.75 4.62 5.11 1ia5A1 PHE 130 HB2 -0.10 0.08 0.30 -0.04 3.15 3.39 1ia5A1 PHE 130 HB3 0.11 -0.01 -0.05 -0.04 3.06 3.07 1ia5A1 PHE 130 HD2 -0.37 0.09 -0.02 -0.04 7.28 6.94 1ia5A1 PHE 130 HE2 -1.01 -0.00 -0.12 -0.04 7.38 6.20 1ia5A1 PHE 130 HZ -0.46 -0.02 -0.13 -0.04 7.32 6.66 1ia5A1 SER 131 H 0.20 0.64 0.29 -0.55 8.46 9.05 1ia5A1 SER 131 HA 0.16 0.18 0.91 -0.75 4.49 4.99 1ia5A1 SER 131 HB2 0.11 -0.03 -0.03 -0.04 3.95 3.96 1ia5A1 SER 131 HB3 0.18 -0.01 0.12 -0.04 3.93 4.18 1ia5A1 VAL 132 H 0.17 0.83 0.27 -0.55 8.24 8.97 1ia5A1 VAL 132 HA 0.25 0.33 0.99 -0.75 4.13 4.95 1ia5A1 VAL 132 HB 0.10 -0.07 0.15 -0.04 2.12 2.26 1ia5A1 VAL 132 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 1ia5A1 VAL 132 HG23 0.18 -0.01 -0.15 -0.04 0.95 0.93 1ia5A1 ALA 133 H 0.14 0.56 0.25 -0.55 8.40 8.81 1ia5A1 ALA 133 HA -0.06 0.42 0.78 -0.75 4.34 4.72 1ia5A1 ALA 133 HB3 -0.51 -0.00 -0.14 -0.04 1.41 0.71 1ia5A1 GLY 134 H -0.04 0.41 0.19 -0.55 8.43 8.45 1ia5A1 GLY 134 HA2 -0.01 0.20 0.50 -0.51 4.01 4.20 1ia5A1 GLY 134 HA3 -0.01 -0.05 0.35 -0.51 4.01 3.79 1ia5A1 SER 135 H 0.02 0.11 0.01 -0.55 8.46 8.06 1ia5A1 SER 135 HA 0.06 0.27 0.89 -0.75 4.49 4.96 1ia5A1 SER 135 HB2 0.05 -0.09 -0.02 -0.04 3.95 3.85 1ia5A1 SER 135 HB3 0.07 0.06 -0.02 -0.04 3.93 4.00 1ia5A1 ASP 136 H 0.08 0.68 0.41 -0.55 8.40 9.02 1ia5A1 ASP 136 HA -0.02 0.23 1.01 -0.75 4.63 5.10 1ia5A1 ASP 136 HB2 0.16 -0.01 0.16 -0.04 2.71 2.98 1ia5A1 ASP 136 HB3 0.15 -0.01 0.04 -0.04 2.70 2.85 1ia5A1 TYR 137 H -0.21 0.47 0.29 -0.55 8.29 8.28 1ia5A1 TYR 137 HA 0.06 0.28 0.58 -0.75 4.56 4.73 1ia5A1 TYR 137 HB2 -0.01 -0.06 0.36 -0.04 3.06 3.30 1ia5A1 TYR 137 HB3 -0.03 0.01 0.25 -0.04 2.98 3.17 1ia5A1 TYR 137 HD2 -0.09 0.01 -0.11 -0.04 7.15 6.92 1ia5A1 TYR 137 HE2 -0.45 -0.00 -0.00 -0.04 6.85 6.35 1ia5A1 LEU 138 H 0.03 0.39 0.19 -0.55 8.37 8.43 1ia5A1 LEU 138 HA 0.05 0.25 0.94 -0.75 4.35 4.84 1ia5A1 LEU 138 HB2 0.05 -0.00 -0.21 -0.04 1.64 1.43 1ia5A1 LEU 138 HB3 0.01 -0.07 0.03 -0.04 1.64 1.57 1ia5A1 LEU 138 HG -0.02 -0.01 -0.37 -0.04 1.64 1.19 1ia5A1 LEU 138 HD13 0.05 0.05 -0.18 -0.04 0.93 0.80 1ia5A1 LEU 138 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 1ia5A1 THR 139 H 0.00 0.64 0.33 -0.55 8.28 8.70 1ia5A1 THR 139 HA -0.05 0.24 1.17 -0.75 4.39 5.00 1ia5A1 THR 139 HB -0.02 -0.03 0.21 -0.04 4.32 4.44 1ia5A1 THR 139 HG23 -0.05 -0.02 -0.16 -0.04 1.22 0.95 1ia5A1 LEU 140 H -0.13 0.81 0.41 -0.55 8.37 8.91 1ia5A1 LEU 140 HA -0.14 0.31 1.13 -0.75 4.35 4.90 1ia5A1 LEU 140 HB2 -0.33 -0.06 0.23 -0.04 1.64 1.44 1ia5A1 LEU 140 HB3 -0.29 -0.02 0.07 -0.04 1.64 1.37 1ia5A1 LEU 140 HG -0.15 0.02 -0.36 -0.04 1.64 1.11 1ia5A1 LEU 140 HD13 -0.18 0.01 -0.12 -0.04 0.93 0.61 1ia5A1 LEU 140 HD23 -0.46 -0.00 -0.06 -0.04 0.89 0.33 1ia5A1 LYS 141 H -0.08 0.73 0.38 -0.55 8.42 8.90 1ia5A1 LYS 141 HA -0.10 0.30 1.33 -0.75 4.32 5.09 1ia5A1 LYS 141 HB2 -0.06 0.01 0.07 -0.04 1.87 1.85 1ia5A1 LYS 141 HB3 -0.06 -0.04 -0.19 -0.04 1.79 1.46 1ia5A1 LYS 141 HG2 -0.03 -0.02 0.13 -0.04 1.46 1.50 1ia5A1 LYS 141 HG3 -0.02 0.01 -0.21 -0.04 1.46 1.20 1ia5A1 LYS 141 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.51 1ia5A1 LYS 141 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 1ia5A1 LYS 141 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 1ia5A1 LYS 141 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1ia5A1 ASP 142 H -0.06 0.68 0.34 -0.55 8.40 8.81 1ia5A1 ASP 142 HA -0.01 0.28 0.40 -0.75 4.63 4.54 1ia5A1 ASP 142 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 1ia5A1 ASP 142 HB3 0.02 0.02 0.26 -0.04 2.70 2.96 1ia5A1 ILE 143 H 0.01 0.08 -0.21 -0.55 8.25 7.59 1ia5A1 ILE 143 HA 0.06 0.25 0.77 -0.75 4.18 4.52 1ia5A1 ILE 143 HB 0.17 -0.09 -0.01 -0.04 1.89 1.92 1ia5A1 ILE 143 HG12 -0.06 -0.04 -0.33 -0.04 1.49 1.02 1ia5A1 ILE 143 HG13 -0.15 -0.01 -0.13 -0.04 1.21 0.88 1ia5A1 ILE 143 HG23 0.16 0.01 -0.24 -0.04 0.93 0.82 1ia5A1 ILE 143 HD13 -0.00 0.02 -0.21 -0.04 0.88 0.65 1ia5A1 THR 144 H 0.07 0.78 0.36 -0.55 8.28 8.94 1ia5A1 THR 144 HA 0.09 0.24 1.14 -0.75 4.39 5.10 1ia5A1 THR 144 HB 0.04 -0.02 0.24 -0.04 4.32 4.54 1ia5A1 THR 144 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.17 1ia5A1 ILE 145 H 0.09 0.76 0.42 -0.55 8.25 8.98 1ia5A1 ILE 145 HA -0.01 0.24 1.06 -0.75 4.18 4.71 1ia5A1 ILE 145 HB 0.00 -0.05 0.25 -0.04 1.89 2.05 1ia5A1 ILE 145 HG12 -0.08 0.03 -0.06 -0.04 1.49 1.33 1ia5A1 ILE 145 HG13 0.03 -0.02 -0.37 -0.04 1.21 0.81 1ia5A1 ILE 145 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1ia5A1 ILE 145 HD13 -0.24 0.00 -0.02 -0.04 0.88 0.58 1ia5A1 ASP 146 H 0.04 0.79 0.35 -0.55 8.40 9.03 1ia5A1 ASP 146 HA 0.20 0.15 1.16 -0.75 4.63 5.39 1ia5A1 ASP 146 HB2 0.07 0.08 0.03 -0.04 2.71 2.85 1ia5A1 ASP 146 HB3 0.04 0.02 0.30 -0.04 2.70 3.03 1ia5A1 ASN 147 H 0.13 0.86 0.26 -0.55 8.53 9.23 1ia5A1 ASN 147 HA 0.20 0.05 1.10 -0.75 4.76 5.35 1ia5A1 ASN 147 HB2 0.03 0.25 0.26 -0.04 2.88 3.38 1ia5A1 ASN 147 HB3 0.01 -0.06 0.22 -0.04 2.79 2.92 1ia5A1 ASN 147 HD21 0.02 0.07 -0.06 -0.04 7.03 7.02 1ia5A1 ASN 147 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1ia5A1 SER 148 H 0.05 0.14 -0.19 -0.55 8.46 7.91 1ia5A1 SER 148 HA 0.02 0.13 0.26 -0.75 4.49 4.15 1ia5A1 SER 148 HB2 -0.06 0.06 0.06 -0.04 3.95 3.97 1ia5A1 SER 148 HB3 -0.14 0.03 0.10 -0.04 3.93 3.88 1ia5A1 ASP 149 H 0.13 0.08 -0.33 -0.55 8.40 7.73 1ia5A1 ASP 149 HA 0.09 0.12 0.37 -0.75 4.63 4.45 1ia5A1 ASP 149 HB2 0.43 -0.04 -0.03 -0.04 2.71 3.02 1ia5A1 ASP 149 HB3 0.32 0.07 0.00 -0.04 2.70 3.05 1ia5A1 GLY 150 H -0.13 0.55 -0.43 -0.55 8.43 7.88 1ia5A1 GLY 150 HA2 -1.06 0.06 0.31 -0.51 4.01 2.81 1ia5A1 GLY 150 HA3 -1.06 0.06 0.23 -0.51 4.01 2.74 1ia5A1 ASP 151 H -0.11 0.39 -0.39 -0.55 8.40 7.74 1ia5A1 ASP 151 HA -0.10 0.09 0.29 -0.75 4.63 4.16 1ia5A1 ASP 151 HB2 -0.02 0.05 0.12 -0.04 2.71 2.81 1ia5A1 ASP 151 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 1ia5A1 ASP 152 H -0.02 0.19 -0.21 -0.55 8.40 7.81 1ia5A1 ASP 152 HA -0.01 0.23 0.89 -0.75 4.63 4.98 1ia5A1 ASP 152 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 1ia5A1 ASP 152 HB3 0.02 0.02 0.20 -0.04 2.70 2.89 1ia5A1 ASN 153 H -0.07 0.29 -0.46 -0.55 8.53 7.74 1ia5A1 ASN 153 HA 0.10 0.22 0.80 -0.75 4.76 5.13 1ia5A1 ASN 153 HB2 0.27 0.09 0.03 -0.04 2.88 3.23 1ia5A1 ASN 153 HB3 0.39 -0.01 0.16 -0.04 2.79 3.29 1ia5A1 ASN 153 HD21 0.10 -0.07 -0.08 -0.04 7.03 6.94 1ia5A1 ASN 153 HD22 0.14 0.49 -0.00 -0.04 7.74 8.32 1ia5A1 GLY 154 H -0.04 0.21 -0.06 -0.55 8.43 7.99 1ia5A1 GLY 154 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 1ia5A1 GLY 154 HA3 0.09 0.09 0.32 -0.51 4.01 4.00 1ia5A1 GLY 155 H -0.54 0.30 -0.11 -0.55 8.43 7.53 1ia5A1 GLY 155 HA2 -1.14 0.08 0.44 -0.51 4.01 2.88 1ia5A1 GLY 155 HA3 -0.99 -0.06 0.23 -0.51 4.01 2.69 1ia5A1 HIS 156 H -0.13 0.35 0.14 -0.55 8.41 8.22 1ia5A1 HIS 156 HA -0.12 0.12 0.56 -0.75 4.63 4.44 1ia5A1 HIS 156 HB2 -0.05 0.17 -0.47 -0.04 3.26 2.87 1ia5A1 HIS 156 HB3 -0.01 -0.14 -0.18 -0.04 3.20 2.83 1ia5A1 HIS 156 HD2 0.01 -0.06 -0.47 -0.04 6.97 6.40 1ia5A1 HIS 156 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.73 1ia5A1 ASN 157 H -0.57 0.26 0.01 -0.55 8.53 7.69 1ia5A1 ASN 157 HA -0.25 -0.02 0.26 -0.75 4.76 4.00 1ia5A1 ASN 157 HB2 -0.03 0.16 -0.03 -0.04 2.88 2.94 1ia5A1 ASN 157 HB3 -0.07 0.02 0.22 -0.04 2.79 2.92 1ia5A1 ASN 157 HD21 -0.13 0.10 -0.02 -0.04 7.03 6.93 1ia5A1 ASN 157 HD22 -0.26 -0.06 0.05 -0.04 7.74 7.43 1ia5A1 THR 158 H -0.18 0.02 -0.53 -0.55 8.28 7.04 1ia5A1 THR 158 HA -0.05 0.41 0.16 -0.75 4.39 4.16 1ia5A1 THR 158 HB -0.03 0.04 0.02 -0.04 4.32 4.30 1ia5A1 THR 158 HG23 -0.02 0.05 -0.30 -0.04 1.22 0.90 1ia5A1 ASP 159 H -0.11 0.14 -0.72 -0.55 8.40 7.17 1ia5A1 ASP 159 HA -0.11 0.11 0.13 -0.75 4.63 4.01 1ia5A1 ASP 159 HB2 -0.05 -0.03 -0.13 -0.04 2.71 2.46 1ia5A1 ASP 159 HB3 -0.04 0.06 -0.30 -0.04 2.70 2.37 1ia5A1 ALA 160 H -0.08 0.44 0.19 -0.55 8.40 8.41 1ia5A1 ALA 160 HA -0.24 0.05 0.57 -0.75 4.34 3.96 1ia5A1 ALA 160 HB3 -0.21 0.08 0.17 -0.04 1.41 1.40 1ia5A1 PHE 161 H 0.08 0.32 -0.01 -0.55 8.34 8.18 1ia5A1 PHE 161 HA 0.13 0.25 0.98 -0.75 4.62 5.22 1ia5A1 PHE 161 HB2 0.04 -0.06 0.20 -0.04 3.15 3.28 1ia5A1 PHE 161 HB3 0.03 0.02 -0.05 -0.04 3.06 3.02 1ia5A1 PHE 161 HD2 -0.02 0.12 0.00 -0.04 7.28 7.35 1ia5A1 PHE 161 HE2 -0.29 -0.02 -0.08 -0.04 7.38 6.95 1ia5A1 PHE 161 HZ -0.07 -0.01 -0.10 -0.04 7.32 7.10 1ia5A1 ASP 162 H 0.14 0.84 0.21 -0.55 8.40 9.05 1ia5A1 ASP 162 HA 0.06 0.16 0.98 -0.75 4.63 5.08 1ia5A1 ASP 162 HB2 0.07 0.08 0.22 -0.04 2.71 3.04 1ia5A1 ASP 162 HB3 0.04 0.03 0.02 -0.04 2.70 2.74 1ia5A1 ILE 163 H 0.04 0.68 0.36 -0.55 8.25 8.79 1ia5A1 ILE 163 HA 0.05 0.31 1.15 -0.75 4.18 4.94 1ia5A1 ILE 163 HB 0.01 -0.05 0.13 -0.04 1.89 1.93 1ia5A1 ILE 163 HG12 0.04 0.03 -0.13 -0.04 1.49 1.39 1ia5A1 ILE 163 HG13 0.10 -0.11 -0.53 -0.04 1.21 0.62 1ia5A1 ILE 163 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1ia5A1 ILE 163 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1ia5A1 GLY 164 H 0.00 0.76 0.41 -0.55 8.43 9.06 1ia5A1 GLY 164 HA2 -0.02 0.15 0.74 -0.51 4.01 4.36 1ia5A1 GLY 164 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 1ia5A1 THR 165 H -0.03 0.17 0.07 -0.55 8.28 7.94 1ia5A1 THR 165 HA -0.03 0.04 0.30 -0.75 4.39 3.94 1ia5A1 THR 165 HB -0.02 0.05 0.22 -0.04 4.32 4.53 1ia5A1 THR 165 HG23 -0.03 0.01 0.05 -0.04 1.22 1.22 1ia5A1 SER 166 H -0.04 0.18 -0.05 -0.55 8.46 8.00 1ia5A1 SER 166 HA -0.02 0.29 1.03 -0.75 4.49 5.04 1ia5A1 SER 166 HB2 -0.03 -0.07 -0.11 -0.04 3.95 3.70 1ia5A1 SER 166 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 1ia5A1 THR 167 H -0.05 0.55 0.42 -0.55 8.28 8.65 1ia5A1 THR 167 HA -0.18 0.35 0.97 -0.75 4.39 4.78 1ia5A1 THR 167 HB -0.25 0.02 0.16 -0.04 4.32 4.21 1ia5A1 THR 167 HG23 -0.06 -0.03 -0.16 -0.04 1.22 0.93 1ia5A1 TYR 168 H -0.52 0.47 0.42 -0.55 8.29 8.12 1ia5A1 TYR 168 HA -0.17 0.25 0.55 -0.75 4.56 4.43 1ia5A1 TYR 168 HB2 -0.94 -0.14 0.09 -0.04 3.06 2.03 1ia5A1 TYR 168 HB3 -0.36 -0.00 0.27 -0.04 2.98 2.85 1ia5A1 TYR 168 HD2 -0.36 -0.02 -0.03 -0.04 7.15 6.71 1ia5A1 TYR 168 HE2 -0.05 -0.00 0.01 -0.04 6.85 6.77 1ia5A1 VAL 169 H -0.10 0.24 0.03 -0.55 8.24 7.86 1ia5A1 VAL 169 HA -0.02 0.34 1.30 -0.75 4.13 4.99 1ia5A1 VAL 169 HB -0.03 0.02 0.09 -0.04 2.12 2.16 1ia5A1 VAL 169 HG13 -0.05 0.00 -0.20 -0.04 0.97 0.68 1ia5A1 VAL 169 HG23 -0.08 -0.02 -0.20 -0.04 0.95 0.61 1ia5A1 THR 170 H -0.04 0.72 0.43 -0.55 8.28 8.84 1ia5A1 THR 170 HA 0.01 0.20 1.08 -0.75 4.39 4.91 1ia5A1 THR 170 HB -0.03 -0.04 0.15 -0.04 4.32 4.36 1ia5A1 THR 170 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.05 1ia5A1 ILE 171 H -0.09 0.94 0.48 -0.55 8.25 9.03 1ia5A1 ILE 171 HA -0.24 0.35 1.09 -0.75 4.18 4.62 1ia5A1 ILE 171 HB -0.14 -0.06 0.25 -0.04 1.89 1.90 1ia5A1 ILE 171 HG12 -0.35 0.06 -0.11 -0.04 1.49 1.04 1ia5A1 ILE 171 HG13 -0.18 -0.00 -0.29 -0.04 1.21 0.71 1ia5A1 ILE 171 HG23 -0.62 -0.01 -0.00 -0.04 0.93 0.26 1ia5A1 ILE 171 HD13 -0.52 -0.01 -0.08 -0.04 0.88 0.22 1ia5A1 SER 172 H -0.19 0.58 0.38 -0.55 8.46 8.68 1ia5A1 SER 172 HA -0.31 0.38 1.09 -0.75 4.49 4.90 1ia5A1 SER 172 HB2 -0.09 0.03 0.06 -0.04 3.95 3.90 1ia5A1 SER 172 HB3 -0.08 -0.00 -0.07 -0.04 3.93 3.74 1ia5A1 GLY 173 H -0.20 0.50 0.28 -0.55 8.43 8.46 1ia5A1 GLY 173 HA2 -0.08 0.33 0.45 -0.51 4.01 4.20 1ia5A1 GLY 173 HA3 -0.07 -0.04 0.52 -0.51 4.01 3.91 1ia5A1 ALA 174 H -0.23 0.02 -0.27 -0.55 8.40 7.37 1ia5A1 ALA 174 HA 0.05 0.22 0.64 -0.75 4.34 4.49 1ia5A1 ALA 174 HB3 0.12 -0.02 0.00 -0.04 1.41 1.47 1ia5A1 THR 175 H 0.09 0.69 0.42 -0.55 8.28 8.93 1ia5A1 THR 175 HA 0.10 0.16 1.00 -0.75 4.39 4.89 1ia5A1 THR 175 HB 0.07 -0.05 0.24 -0.04 4.32 4.54 1ia5A1 THR 175 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1ia5A1 VAL 176 H 0.01 0.74 0.38 -0.55 8.24 8.81 1ia5A1 VAL 176 HA 0.05 0.23 1.16 -0.75 4.13 4.82 1ia5A1 VAL 176 HB 0.03 -0.05 0.23 -0.04 2.12 2.29 1ia5A1 VAL 176 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1ia5A1 VAL 176 HG23 0.18 0.00 -0.17 -0.04 0.95 0.92 1ia5A1 TYR 177 H 0.19 0.73 0.42 -0.55 8.29 9.08 1ia5A1 TYR 177 HA 0.04 0.38 1.00 -0.75 4.56 5.22 1ia5A1 TYR 177 HB2 0.04 -0.25 0.34 -0.04 3.06 3.15 1ia5A1 TYR 177 HB3 0.03 0.04 0.10 -0.04 2.98 3.10 1ia5A1 TYR 177 HD2 0.07 0.05 0.01 -0.04 7.15 7.23 1ia5A1 TYR 177 HE2 0.09 0.02 -0.06 -0.04 6.85 6.86 1ia5A1 ASN 178 H 0.03 0.59 0.20 -0.55 8.53 8.80 1ia5A1 ASN 178 HA -0.02 0.11 0.60 -0.75 4.76 4.69 1ia5A1 ASN 178 HB2 -0.07 0.10 0.04 -0.04 2.88 2.91 1ia5A1 ASN 178 HB3 -0.02 0.02 -0.41 -0.04 2.79 2.34 1ia5A1 ASN 178 HD21 -0.09 0.16 -0.54 -0.04 7.03 6.51 1ia5A1 ASN 178 HD22 -0.10 0.43 -0.19 -0.04 7.74 7.85 1ia5A1 GLN 179 H -0.14 0.06 -0.08 -0.55 8.47 7.76 1ia5A1 GLN 179 HA -0.10 0.47 0.81 -0.75 4.36 4.79 1ia5A1 GLN 179 HB2 -0.19 -0.19 -0.30 -0.04 2.15 1.42 1ia5A1 GLN 179 HB3 -0.12 0.09 0.07 -0.04 2.02 2.02 1ia5A1 GLN 179 HG2 -0.18 0.24 -0.24 -0.04 2.40 2.18 1ia5A1 GLN 179 HG3 -0.10 0.15 -0.26 -0.04 2.39 2.14 1ia5A1 GLN 179 HE21 -0.14 0.36 -0.18 -0.04 6.97 6.97 1ia5A1 GLN 179 HE22 -0.11 0.06 -0.32 -0.04 7.69 7.28 1ia5A1 ASP 180 H -0.22 0.17 -0.18 -0.55 8.40 7.62 1ia5A1 ASP 180 HA -1.13 0.26 0.44 -0.75 4.63 3.45 1ia5A1 ASP 180 HB2 -0.33 -0.20 -0.25 -0.04 2.71 1.89 1ia5A1 ASP 180 HB3 -0.22 0.06 -0.15 -0.04 2.70 2.35 1ia5A1 ASP 181 H -0.17 0.18 -0.00 -0.55 8.40 7.86 1ia5A1 ASP 181 HA -0.05 0.02 0.21 -0.75 4.63 4.05 1ia5A1 ASP 181 HB2 -0.06 -0.07 -0.10 -0.04 2.71 2.45 1ia5A1 ASP 181 HB3 -0.05 0.18 -0.39 -0.04 2.70 2.40 1ia5A1 CYS 182 H -0.07 0.48 0.27 -0.55 8.50 8.63 1ia5A1 CYS 182 HA -0.00 0.02 0.69 -0.75 4.58 4.52 1ia5A1 CYS 182 HB2 -0.06 -0.08 0.09 -0.04 2.97 2.88 1ia5A1 CYS 182 HB3 -0.12 0.05 0.02 -0.04 2.97 2.89 1ia5A1 VAL 183 H -0.10 0.33 0.22 -0.55 8.24 8.15 1ia5A1 VAL 183 HA 0.13 0.26 0.67 -0.75 4.13 4.44 1ia5A1 VAL 183 HB -0.11 -0.11 0.06 -0.04 2.12 1.92 1ia5A1 VAL 183 HG13 0.07 0.03 -0.19 -0.04 0.97 0.84 1ia5A1 VAL 183 HG23 -0.18 -0.01 -0.15 -0.04 0.95 0.58 1ia5A1 ALA 184 H 0.05 0.73 0.26 -0.55 8.40 8.89 1ia5A1 ALA 184 HA -0.02 0.30 0.69 -0.75 4.34 4.55 1ia5A1 ALA 184 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 1ia5A1 VAL 185 H 0.01 0.56 0.23 -0.55 8.24 8.50 1ia5A1 VAL 185 HA -0.00 0.16 1.03 -0.75 4.13 4.57 1ia5A1 VAL 185 HB -0.00 -0.06 0.17 -0.04 2.12 2.19 1ia5A1 VAL 185 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.66 1ia5A1 VAL 185 HG23 0.01 0.02 -0.11 -0.04 0.95 0.84 1ia5A1 ASN 186 H -0.01 0.77 0.31 -0.55 8.53 9.05 1ia5A1 ASN 186 HA -0.03 0.04 0.35 -0.75 4.76 4.36 1ia5A1 ASN 186 HB2 -0.01 0.05 0.13 -0.04 2.88 3.00 1ia5A1 ASN 186 HB3 -0.02 0.03 0.04 -0.04 2.79 2.80 1ia5A1 ASN 186 HD21 -0.00 -0.07 -0.08 -0.04 7.03 6.84 1ia5A1 ASN 186 HD22 0.00 0.08 -0.12 -0.04 7.74 7.66 1ia5A1 SER 187 H -0.03 0.36 0.18 -0.55 8.46 8.43 1ia5A1 SER 187 HA -0.03 0.15 0.18 -0.75 4.49 4.03 1ia5A1 SER 187 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.91 1ia5A1 SER 187 HB3 -0.02 0.26 0.01 -0.04 3.93 4.14 1ia5A1 GLY 188 H -0.05 0.60 0.37 -0.55 8.43 8.82 1ia5A1 GLY 188 HA2 -0.06 0.01 0.46 -0.51 4.01 3.91 1ia5A1 GLY 188 HA3 -0.07 0.14 0.72 -0.51 4.01 4.30 1ia5A1 GLU 189 H -0.13 0.51 0.42 -0.55 8.60 8.86 1ia5A1 GLU 189 HA -0.13 0.41 1.12 -0.75 4.29 4.94 1ia5A1 GLU 189 HB2 -0.18 -0.06 0.09 -0.04 2.09 1.90 1ia5A1 GLU 189 HB3 -0.15 0.03 0.12 -0.04 1.99 1.95 1ia5A1 GLU 189 HG2 -0.07 0.07 -0.20 -0.04 2.34 2.10 1ia5A1 GLU 189 HG3 -0.07 -0.08 -0.21 -0.04 2.34 1.93 1ia5A1 ASN 190 H -0.18 0.62 0.46 -0.55 8.53 8.88 1ia5A1 ASN 190 HA -0.21 0.14 0.54 -0.75 4.76 4.47 1ia5A1 ASN 190 HB2 -0.95 -0.22 0.33 -0.04 2.88 2.00 1ia5A1 ASN 190 HB3 -0.66 0.02 0.22 -0.04 2.79 2.34 1ia5A1 ASN 190 HD21 -0.31 0.03 -0.05 -0.04 7.03 6.66 1ia5A1 ASN 190 HD22 -0.91 -0.04 -0.08 -0.04 7.74 6.67 1ia5A1 ILE 191 H -0.16 0.55 0.37 -0.55 8.25 8.46 1ia5A1 ILE 191 HA -0.12 0.26 0.98 -0.75 4.18 4.55 1ia5A1 ILE 191 HB -0.22 -0.10 0.09 -0.04 1.89 1.61 1ia5A1 ILE 191 HG12 -0.14 0.01 -0.35 -0.04 1.49 0.96 1ia5A1 ILE 191 HG13 -0.12 -0.02 -0.20 -0.04 1.21 0.82 1ia5A1 ILE 191 HG23 -0.17 0.00 -0.15 -0.04 0.93 0.57 1ia5A1 ILE 191 HD13 -0.12 0.02 -0.35 -0.04 0.88 0.39 1ia5A1 TYR 192 H -0.03 0.70 0.40 -0.55 8.29 8.82 1ia5A1 TYR 192 HA -0.21 0.21 1.08 -0.75 4.56 4.89 1ia5A1 TYR 192 HB2 -0.11 -0.00 -0.18 -0.04 3.06 2.73 1ia5A1 TYR 192 HB3 -0.10 -0.06 0.13 -0.04 2.98 2.91 1ia5A1 TYR 192 HD2 -0.10 -0.02 -0.12 -0.04 7.15 6.86 1ia5A1 TYR 192 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.63 1ia5A1 PHE 193 H -0.51 0.78 0.42 -0.55 8.34 8.48 1ia5A1 PHE 193 HA -0.23 0.32 1.15 -0.75 4.62 5.11 1ia5A1 PHE 193 HB2 -0.35 -0.02 -0.04 -0.04 3.15 2.70 1ia5A1 PHE 193 HB3 -0.41 -0.03 0.27 -0.04 3.06 2.85 1ia5A1 PHE 193 HD2 -0.08 -0.03 -0.07 -0.04 7.28 7.07 1ia5A1 PHE 193 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 1ia5A1 PHE 193 HZ 0.03 -0.02 -0.14 -0.04 7.32 7.15 1ia5A1 SER 194 H -0.48 0.71 0.52 -0.55 8.46 8.66 1ia5A1 SER 194 HA -0.21 0.39 1.06 -0.75 4.49 4.97 1ia5A1 SER 194 HB2 -0.07 0.02 0.12 -0.04 3.95 3.98 1ia5A1 SER 194 HB3 -0.25 0.00 -0.10 -0.04 3.93 3.54 1ia5A1 GLY 195 H -0.09 0.50 0.35 -0.55 8.43 8.64 1ia5A1 GLY 195 HA2 -0.04 0.27 0.56 -0.51 4.01 4.29 1ia5A1 GLY 195 HA3 -0.09 -0.07 0.49 -0.51 4.01 3.83 1ia5A1 GLY 196 H -0.13 0.09 -0.12 -0.55 8.43 7.72 1ia5A1 GLY 196 HA2 -0.07 0.30 0.68 -0.51 4.01 4.42 1ia5A1 GLY 196 HA3 -0.06 -0.07 0.22 -0.51 4.01 3.59 1ia5A1 TYR 197 H 0.17 0.61 0.29 -0.55 8.29 8.81 1ia5A1 TYR 197 HA 0.01 0.15 0.96 -0.75 4.56 4.92 1ia5A1 TYR 197 HB2 -0.02 0.06 -0.02 -0.04 3.06 3.03 1ia5A1 TYR 197 HB3 -0.06 -0.03 0.29 -0.04 2.98 3.14 1ia5A1 TYR 197 HD2 -0.16 -0.03 -0.05 -0.04 7.15 6.87 1ia5A1 TYR 197 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.62 1ia5A1 CYS 198 H -0.25 0.85 0.35 -0.55 8.50 8.90 1ia5A1 CYS 198 HA -0.08 0.18 1.08 -0.75 4.58 5.01 1ia5A1 CYS 198 HB2 -0.11 0.00 0.25 -0.04 2.97 3.07 1ia5A1 CYS 198 HB3 -0.08 -0.09 0.00 -0.04 2.97 2.77 1ia5A1 SER 199 H -0.19 0.80 0.46 -0.55 8.46 8.98 1ia5A1 SER 199 HA -0.15 0.38 1.09 -0.75 4.49 5.06 1ia5A1 SER 199 HB2 -0.19 -0.05 -0.08 -0.04 3.95 3.59 1ia5A1 SER 199 HB3 -0.26 0.01 0.20 -0.04 3.93 3.84 1ia5A1 GLY 200 H -0.03 0.58 0.21 -0.55 8.43 8.64 1ia5A1 GLY 200 HA2 0.02 0.33 0.61 -0.51 4.01 4.46 1ia5A1 GLY 200 HA3 0.03 0.00 0.44 -0.51 4.01 3.97 1ia5A1 GLY 201 H -0.03 -0.02 -0.47 -0.55 8.43 7.36 1ia5A1 GLY 201 HA2 -0.06 0.12 0.37 -0.51 4.01 3.93 1ia5A1 GLY 201 HA3 -0.07 0.12 0.17 -0.51 4.01 3.72 1ia5A1 HIS 202 H -0.02 0.38 -0.34 -0.55 8.41 7.90 1ia5A1 HIS 202 HA -0.04 0.03 0.79 -0.75 4.63 4.65 1ia5A1 HIS 202 HB2 -0.06 -0.09 -0.27 -0.04 3.26 2.81 1ia5A1 HIS 202 HB3 -0.03 0.05 0.01 -0.04 3.20 3.19 1ia5A1 HIS 202 HD2 -0.04 0.10 -0.74 -0.04 6.97 6.25 1ia5A1 HIS 202 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 1ia5A1 GLY 203 H -0.02 -0.03 -0.14 -0.55 8.43 7.70 1ia5A1 GLY 203 HA2 -0.09 0.05 0.25 -0.51 4.01 3.71 1ia5A1 GLY 203 HA3 -0.08 0.33 0.39 -0.51 4.01 4.13 1ia5A1 LEU 204 H -0.19 0.60 0.19 -0.55 8.37 8.42 1ia5A1 LEU 204 HA -0.34 -0.01 0.87 -0.75 4.35 4.12 1ia5A1 LEU 204 HB2 -0.36 0.04 0.16 -0.04 1.64 1.44 1ia5A1 LEU 204 HB3 -1.36 0.03 0.00 -0.04 1.64 0.26 1ia5A1 LEU 204 HG -0.27 -0.07 -0.16 -0.04 1.64 1.10 1ia5A1 LEU 204 HD13 -0.17 0.01 -0.13 -0.04 0.93 0.59 1ia5A1 LEU 204 HD23 -0.68 -0.01 -0.08 -0.04 0.89 0.07 1ia5A1 SER 205 H -0.17 0.60 0.23 -0.55 8.46 8.57 1ia5A1 SER 205 HA -0.13 0.38 0.89 -0.75 4.49 4.88 1ia5A1 SER 205 HB2 -0.08 0.03 0.10 -0.04 3.95 3.96 1ia5A1 SER 205 HB3 -0.11 0.05 -0.26 -0.04 3.93 3.57 1ia5A1 ILE 206 H -0.06 0.64 0.44 -0.55 8.25 8.72 1ia5A1 ILE 206 HA -0.00 0.06 0.89 -0.75 4.18 4.38 1ia5A1 ILE 206 HB -0.09 -0.10 0.28 -0.04 1.89 1.93 1ia5A1 ILE 206 HG12 0.09 0.05 0.01 -0.04 1.49 1.59 1ia5A1 ILE 206 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.09 1ia5A1 ILE 206 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.76 1ia5A1 ILE 206 HD13 0.15 0.01 -0.13 -0.04 0.88 0.87 1ia5A1 GLY 207 H -0.05 0.59 0.02 -0.55 8.43 8.44 1ia5A1 GLY 207 HA2 -0.09 0.03 0.16 -0.51 4.01 3.61 1ia5A1 GLY 207 HA3 -0.15 0.20 1.15 -0.51 4.01 4.70 1ia5A1 SER 208 H -0.11 0.06 0.02 -0.55 8.46 7.88 1ia5A1 SER 208 HA -0.18 0.31 0.45 -0.75 4.49 4.31 1ia5A1 SER 208 HB2 -0.05 0.03 -0.19 -0.04 3.95 3.70 1ia5A1 SER 208 HB3 -0.38 -0.05 -0.06 -0.04 3.93 3.40 1ia5A1 VAL 209 H -0.06 0.41 0.35 -0.55 8.24 8.39 1ia5A1 VAL 209 HA -0.02 0.27 0.87 -0.75 4.13 4.50 1ia5A1 VAL 209 HB -0.03 -0.07 0.13 -0.04 2.12 2.11 1ia5A1 VAL 209 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1ia5A1 VAL 209 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.78 1ia5A1 GLY 210 H -0.00 0.19 0.17 -0.55 8.43 8.24 1ia5A1 GLY 210 HA2 0.00 0.12 0.36 -0.51 4.01 3.99 1ia5A1 GLY 210 HA3 0.01 0.15 0.63 -0.51 4.01 4.30 1ia5A1 GLY 211 H 0.01 0.20 0.19 -0.55 8.43 8.28 1ia5A1 GLY 211 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1ia5A1 GLY 211 HA3 0.02 0.15 0.52 -0.51 4.01 4.18 1ia5A1 ARG 212 H 0.00 0.15 -0.12 -0.55 8.46 7.94 1ia5A1 ARG 212 HA 0.00 0.22 0.73 -0.75 4.34 4.53 1ia5A1 ARG 212 HB2 -0.00 -0.05 -0.10 -0.04 1.90 1.70 1ia5A1 ARG 212 HB3 -0.00 -0.03 0.13 -0.04 1.80 1.85 1ia5A1 ARG 212 HG2 0.00 0.06 -0.14 -0.04 1.67 1.55 1ia5A1 ARG 212 HG3 0.00 0.04 -0.35 -0.04 1.67 1.31 1ia5A1 ARG 212 HD2 -0.01 0.15 0.00 -0.04 3.22 3.32 1ia5A1 ARG 212 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.09 1ia5A1 SER 213 H -0.00 0.17 0.11 -0.55 8.46 8.20 1ia5A1 SER 213 HA -0.00 0.13 0.43 -0.75 4.49 4.29 1ia5A1 SER 213 HB2 -0.00 0.03 0.11 -0.04 3.95 4.04 1ia5A1 SER 213 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 1ia5A1 ASP 214 H -0.01 0.05 -0.29 -0.55 8.40 7.61 1ia5A1 ASP 214 HA -0.01 0.12 0.82 -0.75 4.63 4.80 1ia5A1 ASP 214 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.70 1ia5A1 ASP 214 HB3 -0.01 0.03 0.06 -0.04 2.70 2.73 1ia5A1 ASN 215 H -0.01 0.21 0.08 -0.55 8.53 8.27 1ia5A1 ASN 215 HA -0.01 0.27 1.04 -0.75 4.76 5.30 1ia5A1 ASN 215 HB2 -0.00 0.00 0.36 -0.04 2.88 3.20 1ia5A1 ASN 215 HB3 -0.00 -0.08 -0.03 -0.04 2.79 2.64 1ia5A1 ASN 215 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 1ia5A1 ASN 215 HD22 -0.00 0.62 0.06 -0.04 7.74 8.38 1ia5A1 THR 216 H -0.02 0.08 0.08 -0.55 8.28 7.88 1ia5A1 THR 216 HA -0.01 0.26 1.15 -0.75 4.39 5.03 1ia5A1 THR 216 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 1ia5A1 THR 216 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 1ia5A1 VAL 217 H -0.02 0.79 0.38 -0.55 8.24 8.84 1ia5A1 VAL 217 HA -0.05 0.22 0.90 -0.75 4.13 4.45 1ia5A1 VAL 217 HB -0.03 -0.00 0.18 -0.04 2.12 2.23 1ia5A1 VAL 217 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 1ia5A1 VAL 217 HG23 -0.04 -0.01 -0.31 -0.04 0.95 0.55 1ia5A1 LYS 218 H -0.06 0.58 0.28 -0.55 8.42 8.66 1ia5A1 LYS 218 HA -0.03 0.37 0.97 -0.75 4.32 4.88 1ia5A1 LYS 218 HB2 -0.04 -0.05 -0.24 -0.04 1.87 1.51 1ia5A1 LYS 218 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 1ia5A1 LYS 218 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1ia5A1 LYS 218 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1ia5A1 LYS 218 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1ia5A1 LYS 218 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.58 1ia5A1 LYS 218 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1ia5A1 LYS 218 HE3 -0.02 -0.01 -0.14 -0.04 2.99 2.79 1ia5A1 ASN 219 H -0.03 0.55 0.37 -0.55 8.53 8.87 1ia5A1 ASN 219 HA -0.04 0.31 0.63 -0.75 4.76 4.90 1ia5A1 ASN 219 HB2 -0.05 0.01 0.05 -0.04 2.88 2.84 1ia5A1 ASN 219 HB3 -0.11 -0.06 0.15 -0.04 2.79 2.73 1ia5A1 ASN 219 HD21 -0.07 0.03 0.05 -0.04 7.03 6.99 1ia5A1 ASN 219 HD22 -0.13 -0.03 0.11 -0.04 7.74 7.65 1ia5A1 VAL 220 H -0.08 0.44 0.33 -0.55 8.24 8.38 1ia5A1 VAL 220 HA -0.19 0.29 1.03 -0.75 4.13 4.50 1ia5A1 VAL 220 HB -0.34 0.01 0.03 -0.04 2.12 1.78 1ia5A1 VAL 220 HG13 -0.11 -0.01 -0.32 -0.04 0.97 0.49 1ia5A1 VAL 220 HG23 -0.13 -0.01 -0.14 -0.04 0.95 0.63 1ia5A1 THR 221 H -0.37 0.64 0.35 -0.55 8.28 8.36 1ia5A1 THR 221 HA -0.23 0.28 1.17 -0.75 4.39 4.86 1ia5A1 THR 221 HB -0.27 -0.06 0.16 -0.04 4.32 4.10 1ia5A1 THR 221 HG23 -0.13 -0.01 -0.17 -0.04 1.22 0.87 1ia5A1 PHE 222 H -0.22 0.78 0.43 -0.55 8.34 8.79 1ia5A1 PHE 222 HA -0.14 0.25 1.03 -0.75 4.62 5.01 1ia5A1 PHE 222 HB2 -0.55 -0.05 0.21 -0.04 3.15 2.72 1ia5A1 PHE 222 HB3 -0.16 -0.02 0.04 -0.04 3.06 2.88 1ia5A1 PHE 222 HD2 -0.94 0.04 -0.07 -0.04 7.28 6.27 1ia5A1 PHE 222 HE2 -0.46 -0.02 -0.19 -0.04 7.38 6.67 1ia5A1 PHE 222 HZ -0.23 0.04 -0.29 -0.04 7.32 6.80 1ia5A1 VAL 223 H -0.02 0.60 0.38 -0.55 8.24 8.64 1ia5A1 VAL 223 HA 0.00 0.44 1.02 -0.75 4.13 4.83 1ia5A1 VAL 223 HB -0.11 -0.01 -0.21 -0.04 2.12 1.74 1ia5A1 VAL 223 HG13 -0.27 0.01 -0.02 -0.04 0.97 0.65 1ia5A1 VAL 223 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 1ia5A1 ASP 224 H 0.02 0.53 0.42 -0.55 8.40 8.81 1ia5A1 ASP 224 HA 0.02 0.25 0.60 -0.75 4.63 4.74 1ia5A1 ASP 224 HB2 -0.01 0.00 -0.18 -0.04 2.71 2.48 1ia5A1 ASP 224 HB3 -0.00 0.00 0.33 -0.04 2.70 2.99 1ia5A1 SER 225 H 0.05 0.32 0.20 -0.55 8.46 8.49 1ia5A1 SER 225 HA 0.07 0.33 1.04 -0.75 4.49 5.18 1ia5A1 SER 225 HB2 0.16 -0.06 -0.14 -0.04 3.95 3.87 1ia5A1 SER 225 HB3 0.26 0.03 -0.01 -0.04 3.93 4.18 1ia5A1 THR 226 H 0.05 0.63 0.38 -0.55 8.28 8.79 1ia5A1 THR 226 HA -0.03 0.26 1.10 -0.75 4.39 4.96 1ia5A1 THR 226 HB -0.05 -0.03 0.19 -0.04 4.32 4.39 1ia5A1 THR 226 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.88 1ia5A1 ILE 227 H -0.09 0.76 0.38 -0.55 8.25 8.75 1ia5A1 ILE 227 HA -0.18 0.26 0.98 -0.75 4.18 4.48 1ia5A1 ILE 227 HB -0.09 -0.04 0.20 -0.04 1.89 1.92 1ia5A1 ILE 227 HG12 -0.11 -0.04 -0.07 -0.04 1.49 1.23 1ia5A1 ILE 227 HG13 -0.07 -0.04 -0.38 -0.04 1.21 0.67 1ia5A1 ILE 227 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.73 1ia5A1 ILE 227 HD13 -0.11 0.02 -0.08 -0.04 0.88 0.67 1ia5A1 ILE 228 H -0.22 0.74 0.33 -0.55 8.25 8.55 1ia5A1 ILE 228 HA -0.08 0.31 1.05 -0.75 4.18 4.70 1ia5A1 ILE 228 HB -0.15 -0.03 -0.17 -0.04 1.89 1.50 1ia5A1 ILE 228 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.30 1ia5A1 ILE 228 HG13 -0.02 0.01 0.02 -0.04 1.21 1.17 1ia5A1 ILE 228 HG23 -0.33 0.01 -0.06 -0.04 0.93 0.50 1ia5A1 ILE 228 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.83 1ia5A1 ASN 229 H -0.04 0.58 0.26 -0.55 8.53 8.78 1ia5A1 ASN 229 HA -0.01 0.24 0.46 -0.75 4.76 4.69 1ia5A1 ASN 229 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 1ia5A1 ASN 229 HB3 0.01 0.03 0.24 -0.04 2.79 3.03 1ia5A1 ASN 229 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 1ia5A1 ASN 229 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.70 1ia5A1 SER 230 H -0.03 0.21 -0.12 -0.55 8.46 7.97 1ia5A1 SER 230 HA 0.01 0.31 0.71 -0.75 4.49 4.77 1ia5A1 SER 230 HB2 -0.05 -0.01 -0.30 -0.04 3.95 3.54 1ia5A1 SER 230 HB3 -0.02 -0.02 -0.23 -0.04 3.93 3.63 1ia5A1 ASP 231 H 0.03 0.62 0.21 -0.55 8.40 8.72 1ia5A1 ASP 231 HA -0.06 -0.02 0.40 -0.75 4.63 4.19 1ia5A1 ASP 231 HB2 -0.20 0.01 0.09 -0.04 2.71 2.58 1ia5A1 ASP 231 HB3 -0.17 -0.02 -0.08 -0.04 2.70 2.39 1ia5A1 ASN 232 H -0.02 0.14 -0.17 -0.55 8.53 7.93 1ia5A1 ASN 232 HA 0.01 0.29 0.80 -0.75 4.76 5.10 1ia5A1 ASN 232 HB2 -0.03 0.17 -0.31 -0.04 2.88 2.68 1ia5A1 ASN 232 HB3 0.01 0.05 -0.14 -0.04 2.79 2.68 1ia5A1 ASN 232 HD21 -0.11 -0.04 -0.13 -0.04 7.03 6.70 1ia5A1 ASN 232 HD22 -0.00 0.41 0.01 -0.04 7.74 8.12 1ia5A1 GLY 233 H -0.05 0.53 0.07 -0.55 8.43 8.43 1ia5A1 GLY 233 HA2 -0.09 0.04 0.76 -0.51 4.01 4.21 1ia5A1 GLY 233 HA3 -0.10 0.07 0.41 -0.51 4.01 3.87 1ia5A1 VAL 234 H -0.20 0.47 0.30 -0.55 8.24 8.26 1ia5A1 VAL 234 HA -0.37 0.17 0.79 -0.75 4.13 3.97 1ia5A1 VAL 234 HB -0.37 -0.04 0.20 -0.04 2.12 1.87 1ia5A1 VAL 234 HG13 -0.91 0.00 -0.17 -0.04 0.97 -0.15 1ia5A1 VAL 234 HG23 -0.52 -0.01 -0.04 -0.04 0.95 0.34 1ia5A1 ARG 235 H -0.22 0.48 0.23 -0.55 8.46 8.41 1ia5A1 ARG 235 HA -0.15 0.37 0.98 -0.75 4.34 4.78 1ia5A1 ARG 235 HB2 -0.09 0.01 -0.35 -0.04 1.90 1.43 1ia5A1 ARG 235 HB3 -0.11 -0.02 -0.21 -0.04 1.80 1.42 1ia5A1 ARG 235 HG2 -0.13 -0.06 -0.45 -0.04 1.67 0.99 1ia5A1 ARG 235 HG3 -0.11 0.11 -0.14 -0.04 1.67 1.49 1ia5A1 ARG 235 HD2 -0.06 -0.04 -0.19 -0.04 3.22 2.88 1ia5A1 ARG 235 HD3 -0.04 -0.01 -0.17 -0.04 3.22 2.96 1ia5A1 ILE 236 H -0.15 0.59 0.35 -0.55 8.25 8.49 1ia5A1 ILE 236 HA -0.14 0.28 0.97 -0.75 4.18 4.53 1ia5A1 ILE 236 HB -0.23 -0.08 0.17 -0.04 1.89 1.71 1ia5A1 ILE 236 HG12 -0.24 0.03 -0.05 -0.04 1.49 1.20 1ia5A1 ILE 236 HG13 -0.40 -0.08 -0.30 -0.04 1.21 0.40 1ia5A1 ILE 236 HG23 -0.16 0.01 -0.16 -0.04 0.93 0.57 1ia5A1 ILE 236 HD13 -1.01 0.00 -0.11 -0.04 0.88 -0.27 1ia5A1 LYS 237 H -0.15 0.82 0.32 -0.55 8.42 8.85 1ia5A1 LYS 237 HA -0.10 0.18 1.09 -0.75 4.32 4.73 1ia5A1 LYS 237 HB2 -0.60 -0.08 -0.04 -0.04 1.87 1.11 1ia5A1 LYS 237 HB3 -0.53 -0.02 0.02 -0.04 1.79 1.21 1ia5A1 LYS 237 HG2 -0.27 -0.01 -0.27 -0.04 1.46 0.88 1ia5A1 LYS 237 HG3 -0.26 0.15 -0.14 -0.04 1.46 1.17 1ia5A1 LYS 237 HD2 -0.87 -0.05 -0.20 -0.04 1.69 0.53 1ia5A1 LYS 237 HD3 -0.53 -0.01 -0.17 -0.04 1.68 0.93 1ia5A1 LYS 237 HE2 -0.16 -0.01 -0.28 -0.04 2.99 2.50 1ia5A1 LYS 237 HE3 -0.20 0.09 -0.62 -0.04 2.99 2.22 1ia5A1 THR 238 H 0.00 0.67 0.33 -0.55 8.28 8.74 1ia5A1 THR 238 HA -0.02 0.04 0.97 -0.75 4.39 4.62 1ia5A1 THR 238 HB 0.01 0.11 0.07 -0.04 4.32 4.47 1ia5A1 THR 238 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.97 1ia5A1 ASN 239 H 0.04 0.67 0.15 -0.55 8.53 8.84 1ia5A1 ASN 239 HA 0.15 0.10 0.30 -0.75 4.76 4.56 1ia5A1 ASN 239 HB2 0.05 -0.02 -0.07 -0.04 2.88 2.79 1ia5A1 ASN 239 HB3 0.06 0.09 -0.14 -0.04 2.79 2.75 1ia5A1 ASN 239 HD21 0.06 -0.09 -0.27 -0.04 7.03 6.69 1ia5A1 ASN 239 HD22 0.04 0.39 -0.33 -0.04 7.74 7.80 1ia5A1 ILE 240 H 0.05 0.51 0.13 -0.55 8.25 8.39 1ia5A1 ILE 240 HA 0.02 0.05 0.48 -0.75 4.18 3.99 1ia5A1 ILE 240 HB 0.01 -0.03 -0.02 -0.04 1.89 1.82 1ia5A1 ILE 240 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.38 1ia5A1 ILE 240 HG13 0.01 -0.07 0.14 -0.04 1.21 1.25 1ia5A1 ILE 240 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1ia5A1 ILE 240 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 1ia5A1 ASP 241 H 0.01 0.07 0.21 -0.55 8.40 8.14 1ia5A1 ASP 241 HA 0.01 -0.05 0.34 -0.75 4.63 4.17 1ia5A1 ASP 241 HB2 0.01 0.24 -0.17 -0.04 2.71 2.74 1ia5A1 ASP 241 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 1ia5A1 THR 242 H 0.02 0.31 -0.34 -0.55 8.28 7.72 1ia5A1 THR 242 HA 0.01 0.22 0.99 -0.75 4.39 4.85 1ia5A1 THR 242 HB 0.01 -0.22 0.12 -0.04 4.32 4.19 1ia5A1 THR 242 HG23 0.02 0.09 -0.39 -0.04 1.22 0.90 1ia5A1 THR 243 H 0.01 0.12 0.19 -0.55 8.28 8.05 1ia5A1 THR 243 HA 0.01 0.28 0.84 -0.75 4.39 4.76 1ia5A1 THR 243 HB 0.01 0.12 0.16 -0.04 4.32 4.57 1ia5A1 THR 243 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 1ia5A1 GLY 244 H 0.01 0.77 0.39 -0.55 8.43 9.05 1ia5A1 GLY 244 HA2 0.00 -0.04 0.34 -0.51 4.01 3.80 1ia5A1 GLY 244 HA3 0.00 0.13 0.59 -0.51 4.01 4.22 1ia5A1 SER 245 H -0.00 0.50 0.42 -0.55 8.46 8.83 1ia5A1 SER 245 HA 0.01 0.19 0.39 -0.75 4.49 4.34 1ia5A1 SER 245 HB2 0.02 0.03 0.13 -0.04 3.95 4.08 1ia5A1 SER 245 HB3 0.01 0.13 0.06 -0.04 3.93 4.09 1ia5A1 VAL 246 H 0.02 0.80 0.29 -0.55 8.24 8.80 1ia5A1 VAL 246 HA -0.02 0.25 0.96 -0.75 4.13 4.57 1ia5A1 VAL 246 HB -0.02 0.00 0.17 -0.04 2.12 2.22 1ia5A1 VAL 246 HG13 -0.08 -0.03 -0.11 -0.04 0.97 0.71 1ia5A1 VAL 246 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 1ia5A1 SER 247 H -0.01 0.63 0.33 -0.55 8.46 8.87 1ia5A1 SER 247 HA 0.05 0.46 0.98 -0.75 4.49 5.23 1ia5A1 SER 247 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1ia5A1 SER 247 HB3 0.04 0.01 -0.19 -0.04 3.93 3.75 1ia5A1 ASP 248 H 0.06 0.43 0.34 -0.55 8.40 8.69 1ia5A1 ASP 248 HA 0.05 0.26 0.54 -0.75 4.63 4.72 1ia5A1 ASP 248 HB2 0.00 0.00 0.05 -0.04 2.71 2.72 1ia5A1 ASP 248 HB3 0.01 0.00 0.29 -0.04 2.70 2.96 1ia5A1 VAL 249 H 0.09 0.31 0.14 -0.55 8.24 8.23 1ia5A1 VAL 249 HA 0.01 0.23 1.03 -0.75 4.13 4.64 1ia5A1 VAL 249 HB 0.09 -0.05 0.03 -0.04 2.12 2.16 1ia5A1 VAL 249 HG13 0.19 -0.00 -0.19 -0.04 0.97 0.92 1ia5A1 VAL 249 HG23 -0.02 -0.01 -0.26 -0.04 0.95 0.61 1ia5A1 THR 250 H -0.01 0.70 0.41 -0.55 8.28 8.83 1ia5A1 THR 250 HA 0.11 0.31 1.12 -0.75 4.39 5.17 1ia5A1 THR 250 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 1ia5A1 THR 250 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1ia5A1 TYR 251 H 0.21 0.69 0.39 -0.55 8.29 9.03 1ia5A1 TYR 251 HA 0.08 0.28 0.99 -0.75 4.56 5.15 1ia5A1 TYR 251 HB2 -0.13 -0.05 0.19 -0.04 3.06 3.03 1ia5A1 TYR 251 HB3 -0.08 -0.02 0.00 -0.04 2.98 2.84 1ia5A1 TYR 251 HD2 0.02 0.01 -0.14 -0.04 7.15 6.99 1ia5A1 TYR 251 HE2 -0.33 0.03 -0.08 -0.04 6.85 6.43 1ia5A1 LYS 252 H 0.05 0.67 0.32 -0.55 8.42 8.90 1ia5A1 LYS 252 HA -0.00 0.28 1.01 -0.75 4.32 4.86 1ia5A1 LYS 252 HB2 0.01 -0.02 -0.20 -0.04 1.87 1.61 1ia5A1 LYS 252 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.83 1ia5A1 LYS 252 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.24 1ia5A1 LYS 252 HG3 0.01 0.13 0.11 -0.04 1.46 1.67 1ia5A1 LYS 252 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1ia5A1 LYS 252 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1ia5A1 LYS 252 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 1ia5A1 LYS 252 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1ia5A1 ASP 253 H 0.01 0.64 0.40 -0.55 8.40 8.90 1ia5A1 ASP 253 HA 0.05 0.23 0.58 -0.75 4.63 4.74 1ia5A1 ASP 253 HB2 0.02 -0.07 0.21 -0.04 2.71 2.83 1ia5A1 ASP 253 HB3 0.03 -0.01 0.31 -0.04 2.70 2.99 1ia5A1 ILE 254 H 0.02 0.37 0.19 -0.55 8.25 8.28 1ia5A1 ILE 254 HA 0.03 0.27 1.03 -0.75 4.18 4.76 1ia5A1 ILE 254 HB -0.03 -0.10 0.02 -0.04 1.89 1.74 1ia5A1 ILE 254 HG12 0.06 -0.08 -0.55 -0.04 1.49 0.88 1ia5A1 ILE 254 HG13 0.14 -0.04 -0.18 -0.04 1.21 1.08 1ia5A1 ILE 254 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.65 1ia5A1 ILE 254 HD13 0.10 0.01 -0.27 -0.04 0.88 0.67 1ia5A1 THR 255 H 0.01 0.60 0.40 -0.55 8.28 8.74 1ia5A1 THR 255 HA 0.03 0.30 1.10 -0.75 4.39 5.06 1ia5A1 THR 255 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 1ia5A1 THR 255 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1ia5A1 LEU 256 H -0.01 0.82 0.47 -0.55 8.37 9.10 1ia5A1 LEU 256 HA -0.06 0.25 1.03 -0.75 4.35 4.82 1ia5A1 LEU 256 HB2 -0.05 0.02 0.04 -0.04 1.64 1.62 1ia5A1 LEU 256 HB3 -0.05 -0.02 -0.08 -0.04 1.64 1.45 1ia5A1 LEU 256 HG -0.08 0.01 -0.03 -0.04 1.64 1.50 1ia5A1 LEU 256 HD13 -0.09 0.00 -0.22 -0.04 0.93 0.58 1ia5A1 LEU 256 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 1ia5A1 THR 257 H -0.05 0.79 0.40 -0.55 8.28 8.87 1ia5A1 THR 257 HA -0.02 0.08 1.12 -0.75 4.39 4.83 1ia5A1 THR 257 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 1ia5A1 THR 257 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 1ia5A1 SER 258 H -0.01 0.16 0.15 -0.55 8.46 8.21 1ia5A1 SER 258 HA -0.02 0.04 0.22 -0.75 4.49 3.98 1ia5A1 SER 258 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1ia5A1 SER 258 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 1ia5A1 ILE 259 H -0.03 0.52 0.02 -0.55 8.25 8.20 1ia5A1 ILE 259 HA -0.04 0.23 0.61 -0.75 4.18 4.22 1ia5A1 ILE 259 HB -0.04 -0.06 -0.14 -0.04 1.89 1.61 1ia5A1 ILE 259 HG12 -0.04 0.05 -0.26 -0.04 1.49 1.19 1ia5A1 ILE 259 HG13 -0.05 -0.02 -0.22 -0.04 1.21 0.88 1ia5A1 ILE 259 HG23 -0.04 0.01 -0.60 -0.04 0.93 0.25 1ia5A1 ILE 259 HD13 -0.06 0.02 -0.37 -0.04 0.88 0.43 1ia5A1 ALA 260 H -0.05 0.60 0.24 -0.55 8.40 8.64 1ia5A1 ALA 260 HA -0.06 0.01 0.30 -0.75 4.34 3.84 1ia5A1 ALA 260 HB3 -0.05 -0.00 -0.05 -0.04 1.41 1.27 1ia5A1 LYS 261 H -0.10 0.50 0.17 -0.55 8.42 8.43 1ia5A1 LYS 261 HA -0.28 0.24 1.10 -0.75 4.32 4.62 1ia5A1 LYS 261 HB2 -0.15 0.13 0.10 -0.04 1.87 1.91 1ia5A1 LYS 261 HB3 -0.49 -0.04 -0.06 -0.04 1.79 1.16 1ia5A1 LYS 261 HG2 -0.18 0.05 -0.08 -0.04 1.46 1.20 1ia5A1 LYS 261 HG3 -0.13 -0.08 -0.30 -0.04 1.46 0.91 1ia5A1 LYS 261 HD2 -0.13 -0.06 -0.06 -0.04 1.69 1.40 1ia5A1 LYS 261 HD3 -0.08 -0.01 -0.08 -0.04 1.68 1.47 1ia5A1 LYS 261 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1ia5A1 LYS 261 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.84 1ia5A1 TYR 262 H -0.03 0.48 0.22 -0.55 8.29 8.40 1ia5A1 TYR 262 HA -0.02 0.45 0.89 -0.75 4.56 5.13 1ia5A1 TYR 262 HB2 -0.04 -0.06 -0.08 -0.04 3.06 2.84 1ia5A1 TYR 262 HB3 -0.02 0.04 -0.37 -0.04 2.98 2.59 1ia5A1 TYR 262 HD2 -0.01 -0.01 -0.19 -0.04 7.15 6.89 1ia5A1 TYR 262 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.67 1ia5A1 GLY 263 H 0.06 0.58 0.16 -0.55 8.43 8.68 1ia5A1 GLY 263 HA2 -0.03 -0.07 0.37 -0.51 4.01 3.77 1ia5A1 GLY 263 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 1ia5A1 ILE 264 H 0.03 0.54 0.19 -0.55 8.25 8.47 1ia5A1 ILE 264 HA -0.12 0.22 0.91 -0.75 4.18 4.44 1ia5A1 ILE 264 HB -0.01 -0.02 0.13 -0.04 1.89 1.94 1ia5A1 ILE 264 HG12 -0.34 -0.01 -0.06 -0.04 1.49 1.04 1ia5A1 ILE 264 HG13 -0.19 -0.04 -0.42 -0.04 1.21 0.51 1ia5A1 ILE 264 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.65 1ia5A1 ILE 264 HD13 -0.50 0.00 -0.11 -0.04 0.88 0.22 1ia5A1 VAL 265 H -0.08 0.75 0.23 -0.55 8.24 8.59 1ia5A1 VAL 265 HA -0.07 0.31 0.92 -0.75 4.13 4.53 1ia5A1 VAL 265 HB -0.29 -0.01 -0.16 -0.04 2.12 1.61 1ia5A1 VAL 265 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1ia5A1 VAL 265 HG23 -0.34 -0.01 -0.18 -0.04 0.95 0.38 1ia5A1 VAL 266 H 0.02 0.65 0.31 -0.55 8.24 8.66 1ia5A1 VAL 266 HA -0.05 0.24 1.06 -0.75 4.13 4.62 1ia5A1 VAL 266 HB 0.24 -0.10 0.17 -0.04 2.12 2.39 1ia5A1 VAL 266 HG13 0.15 0.01 -0.16 -0.04 0.97 0.93 1ia5A1 VAL 266 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.77 1ia5A1 GLN 267 H -0.02 0.75 0.32 -0.55 8.47 8.97 1ia5A1 GLN 267 HA 0.02 0.20 1.22 -0.75 4.36 5.04 1ia5A1 GLN 267 HB2 0.07 -0.00 0.15 -0.04 2.15 2.32 1ia5A1 GLN 267 HB3 0.05 -0.10 -0.04 -0.04 2.02 1.89 1ia5A1 GLN 267 HG2 -0.06 0.06 -0.13 -0.04 2.40 2.22 1ia5A1 GLN 267 HG3 -0.08 -0.06 -0.44 -0.04 2.39 1.78 1ia5A1 GLN 267 HE21 0.00 0.00 -0.10 -0.04 6.97 6.84 1ia5A1 GLN 267 HE22 -0.05 0.05 -0.09 -0.04 7.69 7.56 1ia5A1 GLN 268 H 0.03 0.73 0.32 -0.55 8.47 9.00 1ia5A1 GLN 268 HA 0.04 0.18 0.89 -0.75 4.36 4.72 1ia5A1 GLN 268 HB2 0.03 0.05 0.21 -0.04 2.15 2.40 1ia5A1 GLN 268 HB3 0.03 0.10 0.22 -0.04 2.02 2.33 1ia5A1 GLN 268 HG2 0.04 0.06 -0.03 -0.04 2.40 2.43 1ia5A1 GLN 268 HG3 0.07 -0.05 -0.15 -0.04 2.39 2.22 1ia5A1 GLN 268 HE21 0.06 0.15 -0.02 -0.04 6.97 7.12 1ia5A1 GLN 268 HE22 0.06 0.21 0.03 -0.04 7.69 7.95 1ia5A1 ASN 269 H 0.04 0.02 -0.16 -0.55 8.53 7.88 1ia5A1 ASN 269 HA 0.02 0.19 0.83 -0.75 4.76 5.05 1ia5A1 ASN 269 HB2 -0.00 0.15 -0.03 -0.04 2.88 2.96 1ia5A1 ASN 269 HB3 0.01 -0.01 -0.26 -0.04 2.79 2.49 1ia5A1 ASN 269 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.97 1ia5A1 ASN 269 HD22 -0.01 0.67 0.07 -0.04 7.74 8.43 1ia5A1 TYR 270 H 0.15 0.39 -0.25 -0.55 8.29 8.02 1ia5A1 TYR 270 HA -0.01 -0.02 0.35 -0.75 4.56 4.12 1ia5A1 TYR 270 HB2 -0.02 0.01 0.05 -0.04 3.06 3.06 1ia5A1 TYR 270 HB3 -0.01 0.09 -0.33 -0.04 2.98 2.69 1ia5A1 TYR 270 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.89 1ia5A1 TYR 270 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.74 1ia5A1 GLY 271 H -0.84 0.11 0.06 -0.55 8.43 7.21 1ia5A1 GLY 271 HA2 -0.30 0.02 0.36 -0.51 4.01 3.58 1ia5A1 GLY 271 HA3 -0.10 0.22 0.82 -0.51 4.01 4.44 1ia5A1 ASP 272 H -0.09 0.56 -0.47 -0.55 8.40 7.84 1ia5A1 ASP 272 HA -0.07 0.07 0.58 -0.75 4.63 4.45 1ia5A1 ASP 272 HB2 -0.04 0.12 -0.16 -0.04 2.71 2.59 1ia5A1 ASP 272 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 1ia5A1 THR 273 H -0.07 0.14 0.03 -0.55 8.28 7.83 1ia5A1 THR 273 HA -0.02 0.19 0.30 -0.75 4.39 4.10 1ia5A1 THR 273 HB -0.01 0.04 0.08 -0.04 4.32 4.39 1ia5A1 THR 273 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 1ia5A1 SER 274 H -0.02 -0.01 -0.44 -0.55 8.46 7.45 1ia5A1 SER 274 HA -0.01 0.16 0.74 -0.75 4.49 4.63 1ia5A1 SER 274 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1ia5A1 SER 274 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.85 1ia5A1 SER 275 H -0.02 0.53 -0.18 -0.55 8.46 8.25 1ia5A1 SER 275 HA -0.01 0.18 0.97 -0.75 4.49 4.88 1ia5A1 SER 275 HB2 -0.01 0.09 0.02 -0.04 3.95 4.00 1ia5A1 SER 275 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 1ia5A1 THR 276 H -0.01 0.06 0.11 -0.55 8.28 7.90 1ia5A1 THR 276 HA -0.01 0.15 0.47 -0.75 4.39 4.24 1ia5A1 THR 276 HB -0.01 0.04 0.06 -0.04 4.32 4.38 1ia5A1 THR 276 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.20 1ia5A1 PRO 277 HA 0.01 0.06 0.19 -0.51 4.44 4.18 1ia5A1 PRO 277 HB2 -0.00 -0.04 -0.48 -0.04 2.28 1.72 1ia5A1 PRO 277 HB3 0.01 -0.04 -0.23 -0.04 2.02 1.71 1ia5A1 PRO 277 HG2 -0.01 0.11 -0.35 -0.04 2.03 1.74 1ia5A1 PRO 277 HG3 0.00 -0.03 -0.10 -0.04 2.03 1.87 1ia5A1 PRO 277 HD2 -0.01 0.06 0.11 -0.04 3.68 3.80 1ia5A1 PRO 277 HD3 -0.00 0.23 0.17 -0.04 3.65 4.00 1ia5A1 THR 278 H 0.01 0.32 0.21 -0.55 8.28 8.26 1ia5A1 THR 278 HA 0.00 0.20 0.84 -0.75 4.39 4.67 1ia5A1 THR 278 HB 0.01 -0.11 0.21 -0.04 4.32 4.39 1ia5A1 THR 278 HG23 0.00 0.05 0.05 -0.04 1.22 1.28 1ia5A1 THR 279 H 0.00 0.15 0.16 -0.55 8.28 8.05 1ia5A1 THR 279 HA 0.01 0.19 0.69 -0.75 4.39 4.53 1ia5A1 THR 279 HB -0.00 0.07 0.04 -0.04 4.32 4.38 1ia5A1 THR 279 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1ia5A1 GLY 280 H 0.01 0.06 -0.02 -0.55 8.43 7.93 1ia5A1 GLY 280 HA2 0.01 0.06 0.48 -0.51 4.01 4.05 1ia5A1 GLY 280 HA3 0.01 0.17 0.36 -0.51 4.01 4.04 1ia5A1 VAL 281 H 0.02 0.05 -0.36 -0.55 8.24 7.40 1ia5A1 VAL 281 HA 0.01 0.35 0.92 -0.75 4.13 4.66 1ia5A1 VAL 281 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 1ia5A1 VAL 281 HG13 0.00 -0.03 -0.32 -0.04 0.97 0.59 1ia5A1 VAL 281 HG23 0.01 0.00 -0.41 -0.04 0.95 0.52 1ia5A1 PRO 282 HA 0.05 0.27 0.48 -0.51 4.44 4.73 1ia5A1 PRO 282 HB2 0.05 -0.05 -0.07 -0.04 2.28 2.17 1ia5A1 PRO 282 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1ia5A1 PRO 282 HG2 0.03 -0.07 0.18 -0.04 2.03 2.12 1ia5A1 PRO 282 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1ia5A1 PRO 282 HD2 0.02 0.53 0.32 -0.04 3.68 4.51 1ia5A1 PRO 282 HD3 0.02 0.16 -0.18 -0.04 3.65 3.60 1ia5A1 ILE 283 H 0.14 0.65 0.39 -0.55 8.25 8.88 1ia5A1 ILE 283 HA 0.09 0.30 1.04 -0.75 4.18 4.85 1ia5A1 ILE 283 HB 0.36 -0.05 0.27 -0.04 1.89 2.43 1ia5A1 ILE 283 HG12 -0.01 -0.04 -0.06 -0.04 1.49 1.34 1ia5A1 ILE 283 HG13 0.07 0.23 -0.19 -0.04 1.21 1.28 1ia5A1 ILE 283 HG23 -0.05 -0.04 -0.11 -0.04 0.93 0.69 1ia5A1 ILE 283 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 1ia5A1 THR 284 H 0.13 0.68 0.35 -0.55 8.28 8.89 1ia5A1 THR 284 HA 0.38 0.38 1.10 -0.75 4.39 5.50 1ia5A1 THR 284 HB 0.14 -0.03 0.10 -0.04 4.32 4.48 1ia5A1 THR 284 HG23 0.10 -0.02 -0.21 -0.04 1.22 1.05 1ia5A1 ASP 285 H 0.26 0.39 0.35 -0.55 8.40 8.86 1ia5A1 ASP 285 HA 0.17 0.26 0.51 -0.75 4.63 4.81 1ia5A1 ASP 285 HB2 0.09 -0.11 0.17 -0.04 2.71 2.82 1ia5A1 ASP 285 HB3 0.08 -0.01 0.30 -0.04 2.70 3.04 1ia5A1 PHE 286 H 0.21 0.21 -0.04 -0.55 8.34 8.17 1ia5A1 PHE 286 HA -0.10 0.26 0.89 -0.75 4.62 4.91 1ia5A1 PHE 286 HB2 -0.44 0.03 -0.14 -0.04 3.15 2.56 1ia5A1 PHE 286 HB3 -1.34 -0.06 0.01 -0.04 3.06 1.63 1ia5A1 PHE 286 HD2 -1.41 0.09 -0.09 -0.04 7.28 5.83 1ia5A1 PHE 286 HE2 -0.14 -0.02 -0.19 -0.04 7.38 6.99 1ia5A1 PHE 286 HZ -0.43 -0.03 -0.19 -0.04 7.32 6.62 1ia5A1 VAL 287 H 0.07 0.78 0.40 -0.55 8.24 8.93 1ia5A1 VAL 287 HA -0.08 0.32 1.12 -0.75 4.13 4.74 1ia5A1 VAL 287 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 1ia5A1 VAL 287 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 1ia5A1 VAL 287 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.76 1ia5A1 LEU 288 H -0.26 0.56 0.40 -0.55 8.37 8.53 1ia5A1 LEU 288 HA -0.26 0.28 0.98 -0.75 4.35 4.60 1ia5A1 LEU 288 HB2 -0.92 -0.07 0.17 -0.04 1.64 0.77 1ia5A1 LEU 288 HB3 -0.60 -0.02 0.05 -0.04 1.64 1.03 1ia5A1 LEU 288 HG -1.63 -0.01 -0.16 -0.04 1.64 -0.20 1ia5A1 LEU 288 HD13 -1.59 -0.01 -0.08 -0.04 0.93 -0.79 1ia5A1 LEU 288 HD23 -0.49 0.03 -0.10 -0.04 0.89 0.29 1ia5A1 ASP 289 H -0.10 0.64 0.28 -0.55 8.40 8.66 1ia5A1 ASP 289 HA -0.06 0.28 0.97 -0.75 4.63 5.07 1ia5A1 ASP 289 HB2 -0.02 0.01 -0.13 -0.04 2.71 2.52 1ia5A1 ASP 289 HB3 -0.01 -0.03 0.15 -0.04 2.70 2.76 1ia5A1 ASN 290 H -0.07 0.64 0.27 -0.55 8.53 8.83 1ia5A1 ASN 290 HA 0.03 0.31 0.53 -0.75 4.76 4.88 1ia5A1 ASN 290 HB2 0.05 -0.03 -0.13 -0.04 2.88 2.72 1ia5A1 ASN 290 HB3 0.05 -0.11 0.50 -0.04 2.79 3.18 1ia5A1 ASN 290 HD21 0.04 0.02 0.06 -0.04 7.03 7.10 1ia5A1 ASN 290 HD22 0.05 -0.04 0.14 -0.04 7.74 7.85 1ia5A1 VAL 291 H -0.35 0.28 0.09 -0.55 8.24 7.72 1ia5A1 VAL 291 HA -0.11 0.20 0.94 -0.75 4.13 4.41 1ia5A1 VAL 291 HB -0.36 -0.05 0.06 -0.04 2.12 1.72 1ia5A1 VAL 291 HG13 -0.23 0.00 -0.19 -0.04 0.97 0.51 1ia5A1 VAL 291 HG23 -0.17 -0.03 -0.23 -0.04 0.95 0.49 1ia5A1 HIS 292 H -0.01 0.68 0.35 -0.55 8.41 8.89 1ia5A1 HIS 292 HA -0.06 0.30 1.11 -0.75 4.63 5.23 1ia5A1 HIS 292 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.29 1ia5A1 HIS 292 HB3 -0.03 0.02 0.06 -0.04 3.20 3.21 1ia5A1 HIS 292 HD2 -0.03 0.11 -0.34 -0.04 6.97 6.66 1ia5A1 HIS 292 HE1 -0.01 -0.05 -0.19 -0.04 7.75 7.45 1ia5A1 GLY 293 H 0.01 0.65 0.53 -0.55 8.43 9.08 1ia5A1 GLY 293 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1ia5A1 GLY 293 HA3 -0.01 0.10 1.05 -0.51 4.01 4.64 1ia5A1 SER 294 H -0.01 0.53 0.33 -0.55 8.46 8.77 1ia5A1 SER 294 HA -0.00 0.41 1.10 -0.75 4.49 5.24 1ia5A1 SER 294 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 1ia5A1 SER 294 HB3 0.00 0.03 -0.00 -0.04 3.93 3.91 1ia5A1 VAL 295 H -0.01 0.64 0.30 -0.55 8.24 8.63 1ia5A1 VAL 295 HA -0.03 0.14 0.68 -0.75 4.13 4.18 1ia5A1 VAL 295 HB -0.01 -0.17 -0.24 -0.04 2.12 1.66 1ia5A1 VAL 295 HG13 -0.04 0.11 -0.53 -0.04 0.97 0.47 1ia5A1 VAL 295 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 1ia5A1 VAL 296 H -0.03 0.62 0.05 -0.55 8.24 8.33 1ia5A1 VAL 296 HA -0.02 0.07 0.47 -0.75 4.13 3.89 1ia5A1 VAL 296 HB -0.02 -0.05 0.08 -0.04 2.12 2.09 1ia5A1 VAL 296 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 1ia5A1 VAL 296 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.76 1ia5A1 SER 297 H -0.02 0.09 0.14 -0.55 8.46 8.13 1ia5A1 SER 297 HA -0.01 0.41 0.35 -0.75 4.49 4.48 1ia5A1 SER 297 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1ia5A1 SER 297 HB3 -0.01 0.03 0.18 -0.04 3.93 4.08 1ia5A1 SER 298 H -0.03 -0.04 -0.37 -0.55 8.46 7.47 1ia5A1 SER 298 HA -0.03 0.15 0.66 -0.75 4.49 4.52 1ia5A1 SER 298 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1ia5A1 SER 298 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.87 1ia5A1 GLY 299 H -0.05 0.42 -0.32 -0.55 8.43 7.93 1ia5A1 GLY 299 HA2 -0.15 0.15 0.71 -0.51 4.01 4.21 1ia5A1 GLY 299 HA3 -0.11 0.00 0.11 -0.51 4.01 3.50 1ia5A1 THR 300 H -0.20 0.85 0.20 -0.55 8.28 8.58 1ia5A1 THR 300 HA 0.00 0.18 0.85 -0.75 4.39 4.67 1ia5A1 THR 300 HB 0.06 0.03 0.05 -0.04 4.32 4.43 1ia5A1 THR 300 HG23 0.15 -0.04 -0.18 -0.04 1.22 1.11 1ia5A1 ASN 301 H 0.04 0.65 0.10 -0.55 8.53 8.77 1ia5A1 ASN 301 HA 0.03 -0.05 0.31 -0.75 4.76 4.30 1ia5A1 ASN 301 HB2 0.06 0.05 0.15 -0.04 2.88 3.10 1ia5A1 ASN 301 HB3 0.04 0.01 -0.09 -0.04 2.79 2.71 1ia5A1 ASN 301 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 1ia5A1 ASN 301 HD22 0.03 0.02 -0.12 -0.04 7.74 7.62 1ia5A1 ILE 302 H 0.10 0.24 0.07 -0.55 8.25 8.12 1ia5A1 ILE 302 HA 0.12 0.24 0.92 -0.75 4.18 4.71 1ia5A1 ILE 302 HB 0.15 0.05 0.15 -0.04 1.89 2.20 1ia5A1 ILE 302 HG12 0.08 0.00 -0.08 -0.04 1.49 1.45 1ia5A1 ILE 302 HG13 0.08 -0.13 -0.53 -0.04 1.21 0.59 1ia5A1 ILE 302 HG23 0.30 0.02 -0.14 -0.04 0.93 1.07 1ia5A1 ILE 302 HD13 0.23 0.01 -0.02 -0.04 0.88 1.05 1ia5A1 LEU 303 H 0.06 0.73 0.28 -0.55 8.37 8.90 1ia5A1 LEU 303 HA 0.05 0.10 0.73 -0.75 4.35 4.48 1ia5A1 LEU 303 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.58 1ia5A1 LEU 303 HB3 -0.41 -0.02 0.13 -0.04 1.64 1.30 1ia5A1 LEU 303 HG -0.11 -0.03 -0.36 -0.04 1.64 1.10 1ia5A1 LEU 303 HD13 0.01 0.00 -0.13 -0.04 0.93 0.78 1ia5A1 LEU 303 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 1ia5A1 ILE 304 H 0.05 0.17 -0.00 -0.55 8.25 7.92 1ia5A1 ILE 304 HA 0.12 0.20 0.95 -0.75 4.18 4.70 1ia5A1 ILE 304 HB 0.06 -0.07 0.06 -0.04 1.89 1.90 1ia5A1 ILE 304 HG12 0.49 0.04 -0.12 -0.04 1.49 1.86 1ia5A1 ILE 304 HG13 0.28 -0.06 -0.45 -0.04 1.21 0.94 1ia5A1 ILE 304 HG23 0.05 0.02 -0.17 -0.04 0.93 0.80 1ia5A1 ILE 304 HD13 0.11 -0.00 -0.24 -0.04 0.88 0.71 1ia5A1 SER 305 H 0.03 0.81 0.21 -0.55 8.46 8.96 1ia5A1 SER 305 HA -0.00 0.15 1.07 -0.75 4.49 4.95 1ia5A1 SER 305 HB2 0.00 -0.19 0.34 -0.04 3.95 4.06 1ia5A1 SER 305 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 1ia5A1 CYS 306 H -0.02 0.55 -0.01 -0.55 8.50 8.48 1ia5A1 CYS 306 HA 0.02 0.05 0.77 -0.75 4.58 4.66 1ia5A1 CYS 306 HB2 -0.10 0.25 0.03 -0.04 2.97 3.11 1ia5A1 CYS 306 HB3 -0.07 0.05 -0.03 -0.04 2.97 2.88 1ia5A1 GLY 307 H 0.00 0.14 0.03 -0.55 8.43 8.05 1ia5A1 GLY 307 HA2 -0.02 0.19 0.37 -0.51 4.01 4.04 1ia5A1 GLY 307 HA3 -0.01 0.13 -0.02 -0.51 4.01 3.60 1ia5A1 SER 308 H -0.02 0.19 0.04 -0.55 8.46 8.12 1ia5A1 SER 308 HA -0.05 0.05 0.47 -0.75 4.49 4.20 1ia5A1 SER 308 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 1ia5A1 SER 308 HB3 -0.02 0.00 0.18 -0.04 3.93 4.04 1ia5A1 GLY 309 H -0.07 0.20 0.21 -0.55 8.43 8.23 1ia5A1 GLY 309 HA2 -0.06 0.01 0.35 -0.51 4.01 3.79 1ia5A1 GLY 309 HA3 -0.04 0.14 0.55 -0.51 4.01 4.14 1ia5A1 SER 310 H -0.04 0.30 -0.61 -0.55 8.46 7.56 1ia5A1 SER 310 HA 0.00 0.19 0.42 -0.75 4.49 4.34 1ia5A1 SER 310 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.91 1ia5A1 SER 310 HB3 0.00 0.10 -0.06 -0.04 3.93 3.93 1ia5A1 CYS 311 H -0.10 0.15 -0.34 -0.55 8.50 7.66 1ia5A1 CYS 311 HA 0.12 0.31 0.92 -0.75 4.58 5.17 1ia5A1 CYS 311 HB2 -0.39 0.08 0.15 -0.04 2.97 2.77 1ia5A1 CYS 311 HB3 -0.77 -0.04 0.04 -0.04 2.97 2.16 1ia5A1 SER 312 H 0.13 0.57 0.27 -0.55 8.46 8.88 1ia5A1 SER 312 HA -0.28 0.05 0.77 -0.75 4.49 4.28 1ia5A1 SER 312 HB2 -0.04 -0.07 0.10 -0.04 3.95 3.90 1ia5A1 SER 312 HB3 -0.08 0.14 -0.11 -0.04 3.93 3.83 1ia5A1 ASP 313 H -0.04 0.14 0.21 -0.55 8.40 8.16 1ia5A1 ASP 313 HA 0.09 0.09 0.40 -0.75 4.63 4.45 1ia5A1 ASP 313 HB2 0.16 0.13 0.03 -0.04 2.71 2.99 1ia5A1 ASP 313 HB3 0.13 0.01 0.29 -0.04 2.70 3.09 1ia5A1 TRP 314 H 0.17 -0.01 0.02 -0.55 7.97 7.60 1ia5A1 TRP 314 HA 0.09 0.28 1.00 -0.75 4.62 5.23 1ia5A1 TRP 314 HB2 -0.22 -0.15 -0.05 -0.04 3.23 2.78 1ia5A1 TRP 314 HB3 -0.16 0.10 -0.10 -0.04 3.23 3.03 1ia5A1 TRP 314 HD1 0.11 0.01 -0.83 -0.04 7.22 6.47 1ia5A1 TRP 314 HE1 0.11 0.44 -0.05 -0.04 10.20 10.66 1ia5A1 TRP 314 HE3 -0.51 -0.02 -0.15 -0.04 7.59 6.87 1ia5A1 TRP 314 HZ2 0.05 0.05 -0.02 -0.04 7.44 7.49 1ia5A1 TRP 314 HZ3 0.14 -0.03 -0.11 -0.04 7.13 7.08 1ia5A1 TRP 314 HH2 0.10 -0.02 -0.08 -0.04 7.19 7.14 1ia5A1 THR 315 H 0.19 0.63 0.26 -0.55 8.28 8.82 1ia5A1 THR 315 HA 0.14 0.16 0.91 -0.75 4.39 4.85 1ia5A1 THR 315 HB 0.09 -0.03 0.10 -0.04 4.32 4.44 1ia5A1 THR 315 HG23 0.08 0.01 -0.09 -0.04 1.22 1.17 1ia5A1 TRP 316 H 0.25 0.31 0.09 -0.55 7.97 8.07 1ia5A1 TRP 316 HA -0.12 0.16 0.98 -0.75 4.62 4.88 1ia5A1 TRP 316 HB2 -0.00 0.29 0.19 -0.04 3.23 3.68 1ia5A1 TRP 316 HB3 -0.05 -0.04 0.06 -0.04 3.23 3.15 1ia5A1 TRP 316 HD1 -0.24 0.08 -0.71 -0.04 7.22 6.30 1ia5A1 TRP 316 HE1 -0.88 0.01 -0.22 -0.04 10.20 9.07 1ia5A1 TRP 316 HE3 -0.00 0.05 0.02 -0.04 7.59 7.61 1ia5A1 TRP 316 HZ2 0.20 -0.00 -0.15 -0.04 7.44 7.45 1ia5A1 TRP 316 HZ3 0.04 0.17 0.05 -0.04 7.13 7.35 1ia5A1 TRP 316 HH2 0.13 0.00 -0.11 -0.04 7.19 7.17 1ia5A1 THR 317 H 0.01 0.82 0.31 -0.55 8.28 8.87 1ia5A1 THR 317 HA 0.06 0.13 0.85 -0.75 4.39 4.68 1ia5A1 THR 317 HB 0.01 0.01 0.27 -0.04 4.32 4.57 1ia5A1 THR 317 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1ia5A1 ASP 318 H 0.03 0.20 0.17 -0.55 8.40 8.26 1ia5A1 ASP 318 HA 0.04 0.08 0.36 -0.75 4.63 4.36 1ia5A1 ASP 318 HB2 0.03 0.01 -0.03 -0.04 2.71 2.68 1ia5A1 ASP 318 HB3 0.13 0.01 0.24 -0.04 2.70 3.04 1ia5A1 VAL 319 H -0.03 0.16 -0.04 -0.55 8.24 7.78 1ia5A1 VAL 319 HA -0.40 0.27 0.94 -0.75 4.13 4.18 1ia5A1 VAL 319 HB -0.04 0.01 -0.01 -0.04 2.12 2.03 1ia5A1 VAL 319 HG13 -0.35 -0.00 -0.15 -0.04 0.97 0.43 1ia5A1 VAL 319 HG23 -0.35 -0.03 -0.29 -0.04 0.95 0.25 1ia5A1 SER 320 H -0.37 0.71 0.30 -0.55 8.46 8.55 1ia5A1 SER 320 HA -0.02 0.08 0.58 -0.75 4.49 4.38 1ia5A1 SER 320 HB2 0.06 0.10 0.01 -0.04 3.95 4.08 1ia5A1 SER 320 HB3 0.19 -0.03 -0.05 -0.04 3.93 4.00 1ia5A1 VAL 321 H -0.02 0.24 0.07 -0.55 8.24 7.98 1ia5A1 VAL 321 HA -0.02 0.29 0.97 -0.75 4.13 4.61 1ia5A1 VAL 321 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1ia5A1 VAL 321 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1ia5A1 VAL 321 HG23 -0.13 -0.02 -0.25 -0.04 0.95 0.51 1ia5A1 SER 322 H 0.00 0.59 0.38 -0.55 8.46 8.89 1ia5A1 SER 322 HA 0.01 0.20 0.89 -0.75 4.49 4.83 1ia5A1 SER 322 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1ia5A1 SER 322 HB3 0.02 0.04 -0.14 -0.04 3.93 3.80 1ia5A1 GLY 323 H 0.01 0.24 0.12 -0.55 8.43 8.25 1ia5A1 GLY 323 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 1ia5A1 GLY 323 HA3 -0.00 0.24 0.85 -0.51 4.01 4.58 1ia5A1 GLY 324 H -0.00 -0.05 -0.31 -0.55 8.43 7.52 1ia5A1 GLY 324 HA2 -0.01 0.28 0.46 -0.51 4.01 4.22 1ia5A1 GLY 324 HA3 -0.01 -0.05 -0.04 -0.51 4.01 3.40 1ia5A1 LYS 325 H -0.01 0.70 0.24 -0.55 8.42 8.79 1ia5A1 LYS 325 HA 0.01 0.04 0.58 -0.75 4.32 4.20 1ia5A1 LYS 325 HB2 0.01 -0.10 -0.02 -0.04 1.87 1.72 1ia5A1 LYS 325 HB3 0.01 0.02 0.05 -0.04 1.79 1.82 1ia5A1 LYS 325 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1ia5A1 LYS 325 HG3 -0.02 0.32 0.07 -0.04 1.46 1.80 1ia5A1 LYS 325 HD2 -0.00 -0.09 -0.04 -0.04 1.69 1.52 1ia5A1 LYS 325 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 1ia5A1 LYS 325 HE2 -0.03 0.10 -0.04 -0.04 2.99 2.98 1ia5A1 LYS 325 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.81 1ia5A1 THR 326 H 0.02 0.15 0.21 -0.55 8.28 8.11 1ia5A1 THR 326 HA 0.04 0.10 0.86 -0.75 4.39 4.63 1ia5A1 THR 326 HB 0.02 -0.02 0.15 -0.04 4.32 4.42 1ia5A1 THR 326 HG23 0.03 0.09 0.00 -0.04 1.22 1.30 1ia5A1 SER 327 H 0.06 0.21 0.23 -0.55 8.46 8.41 1ia5A1 SER 327 HA 0.05 0.14 0.58 -0.75 4.49 4.50 1ia5A1 SER 327 HB2 0.10 0.07 0.10 -0.04 3.95 4.18 1ia5A1 SER 327 HB3 0.07 0.11 0.24 -0.04 3.93 4.31 1ia5A1 SER 328 H 0.03 0.18 0.19 -0.55 8.46 8.32 1ia5A1 SER 328 HA 0.01 0.21 0.91 -0.75 4.49 4.87 1ia5A1 SER 328 HB2 0.01 0.02 0.21 -0.04 3.95 4.15 1ia5A1 SER 328 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 1ia5A1 LYS 329 H 0.03 0.01 -0.02 -0.55 8.42 7.88 1ia5A1 LYS 329 HA 0.01 0.31 0.92 -0.75 4.32 4.80 1ia5A1 LYS 329 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1ia5A1 LYS 329 HB3 0.01 0.05 0.15 -0.04 1.79 1.97 1ia5A1 LYS 329 HG2 0.02 0.04 -0.00 -0.04 1.46 1.48 1ia5A1 LYS 329 HG3 0.01 0.11 -0.05 -0.04 1.46 1.48 1ia5A1 LYS 329 HD2 0.02 -0.02 -0.23 -0.04 1.69 1.42 1ia5A1 LYS 329 HD3 0.03 -0.09 -0.00 -0.04 1.68 1.58 1ia5A1 LYS 329 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1ia5A1 LYS 329 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1ia5A1 CYS 330 H 0.01 0.04 -0.24 -0.55 8.50 7.77 1ia5A1 CYS 330 HA 0.00 0.16 0.56 -0.75 4.58 4.54 1ia5A1 CYS 330 HB2 -0.00 -0.00 0.04 -0.04 2.97 2.97 1ia5A1 CYS 330 HB3 -0.01 0.07 0.01 -0.04 2.97 3.01 1ia5A1 THR 331 H -0.02 0.58 0.45 -0.55 8.28 8.74 1ia5A1 THR 331 HA -0.04 0.16 1.01 -0.75 4.39 4.77 1ia5A1 THR 331 HB -0.03 -0.01 0.04 -0.04 4.32 4.28 1ia5A1 THR 331 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 1ia5A1 ASN 332 H -0.06 0.15 0.11 -0.55 8.53 8.19 1ia5A1 ASN 332 HA -0.10 0.03 0.28 -0.75 4.76 4.21 1ia5A1 ASN 332 HB2 -0.08 0.19 -0.38 -0.04 2.88 2.56 1ia5A1 ASN 332 HB3 -0.11 -0.07 0.05 -0.04 2.79 2.62 1ia5A1 ASN 332 HD21 -0.04 -0.05 -0.11 -0.04 7.03 6.79 1ia5A1 ASN 332 HD22 -0.04 0.57 -0.25 -0.04 7.74 7.98 1ia5A1 VAL 333 H -0.13 0.02 -0.23 -0.55 8.24 7.35 1ia5A1 VAL 333 HA -0.31 0.10 0.41 -0.75 4.13 3.57 1ia5A1 VAL 333 HB -0.15 -0.01 -0.04 -0.04 2.12 1.88 1ia5A1 VAL 333 HG13 -0.26 0.05 -0.34 -0.04 0.97 0.38 1ia5A1 VAL 333 HG23 -0.08 -0.03 -0.20 -0.04 0.95 0.60 1ia5A1 PRO 334 HA -0.34 0.13 0.57 -0.51 4.44 4.29 1ia5A1 PRO 334 HB2 -0.60 -0.17 -0.08 -0.04 2.28 1.39 1ia5A1 PRO 334 HB3 -0.60 0.04 0.09 -0.04 2.02 1.52 1ia5A1 PRO 334 HG2 -2.62 -0.03 -0.07 -0.04 2.03 -0.74 1ia5A1 PRO 334 HG3 -1.44 0.16 -0.13 -0.04 2.03 0.59 1ia5A1 PRO 334 HD2 -0.88 0.00 0.10 -0.04 3.68 2.86 1ia5A1 PRO 334 HD3 -0.82 0.28 0.23 -0.04 3.65 3.30 1ia5A1 SER 335 H -0.21 0.11 0.20 -0.55 8.46 8.02 1ia5A1 SER 335 HA -0.14 0.12 0.35 -0.75 4.49 4.07 1ia5A1 SER 335 HB2 -0.10 0.02 0.19 -0.04 3.95 4.02 1ia5A1 SER 335 HB3 -0.10 -0.08 0.18 -0.04 3.93 3.89 1ia5A1 GLY 336 H -0.17 -0.04 -0.19 -0.55 8.43 7.48 1ia5A1 GLY 336 HA2 -0.07 0.13 0.52 -0.51 4.01 4.08 1ia5A1 GLY 336 HA3 -0.07 0.05 0.36 -0.51 4.01 3.84 1ia5A1 ALA 337 H -0.33 0.58 -0.38 -0.55 8.40 7.72 1ia5A1 ALA 337 HA -0.61 0.17 0.80 -0.75 4.34 3.95 1ia5A1 ALA 337 HB3 -1.37 -0.03 -0.12 -0.04 1.41 -0.15 1ia5A1 SER 338 H -0.35 0.27 0.14 -0.55 8.46 7.97 1ia5A1 SER 338 HA -0.09 0.10 0.53 -0.75 4.49 4.28 1ia5A1 SER 338 HB2 -0.03 0.21 -0.13 -0.04 3.95 3.96 1ia5A1 SER 338 HB3 0.06 -0.02 -0.15 -0.04 3.93 3.78 1ia5A1 CYS 339 H 0.01 0.20 0.03 -0.55 8.50 8.19 1ia5A1 CYS 339 HA 0.14 0.20 0.75 -0.75 4.58 4.91 1ia5A1 CYS 339 HB2 0.03 0.08 0.13 -0.04 2.97 3.16 1ia5A1 CYS 339 HB3 0.06 0.03 0.17 -0.04 2.97 3.19