============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 40.893 -0.495 16.147 -99.200 -91.000 PHE 7 1.000 42.364 15.831 14.556 -99.200 -91.000 PHE 68 1.000 40.604 19.828 18.275 -99.200 -91.000 PHE 79 1.000 44.585 10.427 5.603 -99.200 -91.000 PHE 94 1.000 56.733 18.774 41.038 -99.200 -91.000 TYR 102 0.840 43.569 34.871 38.489 -99.200 -91.000 TRP 105 1.040 44.968 28.402 38.301 -99.200 -91.000 TRP6 105 1.020 44.021 26.236 38.608 -99.200 -91.000 TRP 107 1.040 50.927 26.671 28.654 -99.200 -91.000 TRP6 107 1.020 52.749 25.794 29.861 -99.200 -91.000 HIS 114 0.900 39.120 25.818 28.072 -99.200 -91.000 PHE 123 1.000 37.393 15.526 14.633 -99.200 -91.000 HIS 140 0.900 36.786 3.544 22.280 -99.200 -91.000 PHE 150 1.000 41.540 6.947 38.780 -99.200 -91.000 TYR 159 0.840 49.597 16.694 34.484 -99.200 -91.000 PHE 164 1.000 41.269 14.076 40.828 -99.200 -91.000 HIS 174 0.900 32.325 4.006 28.900 -99.200 -91.000 TYR 175 0.840 29.063 5.259 32.686 -99.200 -91.000 TYR 180 0.840 23.726 8.915 20.168 -99.200 -91.000 HIS 194 0.900 66.218 9.861 31.187 -99.200 -91.000 PHE 196 1.000 63.108 5.116 35.819 -99.200 -91.000 HIS 217 0.900 37.885 4.531 35.066 -99.200 -91.000 PHE 219 1.000 43.119 2.357 36.165 -99.200 -91.000 HIS 221 0.900 52.438 3.101 32.880 -99.200 -91.000 HIS 224 0.900 50.948 4.277 39.016 -99.200 -91.000 PHE 232 1.000 39.790 3.954 43.950 -99.200 -91.000 TYR 239 0.840 30.820 8.035 52.394 -99.200 -91.000 TYR 242 0.840 28.252 13.258 59.434 -99.200 -91.000 TYR 248 0.840 19.362 7.904 56.494 -99.200 -91.000 PHE 254 1.000 14.938 10.128 43.756 -99.200 -91.000 PHE 257 1.000 13.917 4.247 40.760 -99.200 -91.000 PHE 262 1.000 26.772 5.607 37.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ioyB1 PHE 4 HA -0.01 -0.07 0.13 -0.75 4.62 3.92 3ioyB1 PHE 4 HB2 -0.02 -0.05 0.06 -0.04 3.15 3.10 3ioyB1 PHE 4 HB3 -0.02 0.08 -0.17 -0.04 3.06 2.91 3ioyB1 PHE 4 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 3ioyB1 PHE 4 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 3ioyB1 PHE 4 HZ -0.08 -0.03 -0.05 -0.04 7.32 7.12 3ioyB1 ALA 5 H 0.12 0.07 0.09 -0.55 8.40 8.14 3ioyB1 ALA 5 HA 0.05 0.08 0.31 -0.75 4.34 4.03 3ioyB1 ALA 5 HB3 0.03 -0.02 0.12 -0.04 1.41 1.49 3ioyB1 GLY 6 H -0.00 0.44 0.22 -0.55 8.43 8.54 3ioyB1 GLY 6 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.83 3ioyB1 GLY 6 HA3 -0.01 0.03 0.50 -0.51 4.01 4.03 3ioyB1 ARG 7 H 0.01 0.52 -0.37 -0.55 8.46 8.07 3ioyB1 ARG 7 HA -0.01 0.12 0.76 -0.75 4.34 4.45 3ioyB1 ARG 7 HB2 -0.02 0.07 -0.00 -0.04 1.90 1.91 3ioyB1 ARG 7 HB3 -0.04 -0.12 -0.04 -0.04 1.80 1.57 3ioyB1 ARG 7 HG2 -0.05 -0.00 -0.04 -0.04 1.67 1.53 3ioyB1 ARG 7 HG3 -0.06 0.13 -0.17 -0.04 1.67 1.53 3ioyB1 ARG 7 HD2 -0.32 -0.03 -0.07 -0.04 3.22 2.76 3ioyB1 ARG 7 HD3 -0.15 -0.09 -0.12 -0.04 3.22 2.82 3ioyB1 THR 8 H 0.01 0.22 0.19 -0.55 8.28 8.16 3ioyB1 THR 8 HA 0.01 0.34 0.94 -0.75 4.39 4.93 3ioyB1 THR 8 HB 0.08 0.08 -0.09 -0.04 4.32 4.35 3ioyB1 THR 8 HG23 0.23 -0.03 -0.28 -0.04 1.22 1.10 3ioyB1 ALA 9 H 0.06 0.79 0.38 -0.55 8.40 9.09 3ioyB1 ALA 9 HA 0.03 0.25 1.01 -0.75 4.34 4.88 3ioyB1 ALA 9 HB3 0.06 -0.02 -0.06 -0.04 1.41 1.35 3ioyB1 PHE 10 H 0.09 0.63 0.35 -0.55 8.34 8.86 3ioyB1 PHE 10 HA 0.02 0.13 0.90 -0.75 4.62 4.91 3ioyB1 PHE 10 HB2 -0.21 0.08 -0.06 -0.04 3.15 2.91 3ioyB1 PHE 10 HB3 -0.30 -0.04 0.21 -0.04 3.06 2.88 3ioyB1 PHE 10 HD2 0.14 0.00 -0.16 -0.04 7.28 7.22 3ioyB1 PHE 10 HE2 0.09 -0.02 -0.21 -0.04 7.38 7.20 3ioyB1 PHE 10 HZ -0.09 -0.07 -0.16 -0.04 7.32 6.96 3ioyB1 VAL 11 H -0.24 0.83 0.30 -0.55 8.24 8.58 3ioyB1 VAL 11 HA 0.08 0.28 1.28 -0.75 4.13 5.01 3ioyB1 VAL 11 HB -0.04 -0.03 0.16 -0.04 2.12 2.16 3ioyB1 VAL 11 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 3ioyB1 VAL 11 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 3ioyB1 THR 12 H 0.16 0.52 0.33 -0.55 8.28 8.74 3ioyB1 THR 12 HA -0.03 0.26 1.02 -0.75 4.39 4.89 3ioyB1 THR 12 HB 0.10 -0.13 0.18 -0.04 4.32 4.43 3ioyB1 THR 12 HG23 0.35 0.05 0.02 -0.04 1.22 1.60 3ioyB1 GLY 13 H 0.02 0.09 0.28 -0.55 8.43 8.27 3ioyB1 GLY 13 HA2 0.02 -0.12 0.45 -0.51 4.01 3.84 3ioyB1 GLY 13 HA3 0.03 0.10 0.47 -0.51 4.01 4.10 3ioyB1 GLY 14 H -0.03 0.46 -0.13 -0.55 8.43 8.19 3ioyB1 GLY 14 HA2 -0.01 0.07 0.08 -0.51 4.01 3.64 3ioyB1 GLY 14 HA3 -0.04 0.15 0.19 -0.51 4.01 3.80 3ioyB1 ALA 15 H -0.01 -0.06 -0.50 -0.55 8.40 7.28 3ioyB1 ALA 15 HA -0.01 0.20 0.20 -0.75 4.34 3.97 3ioyB1 ALA 15 HB3 -0.01 -0.01 -0.20 -0.04 1.41 1.15 3ioyB1 ASN 16 H 0.00 0.12 -0.13 -0.55 8.53 7.99 3ioyB1 ASN 16 HA 0.00 0.19 0.11 -0.75 4.76 4.31 3ioyB1 ASN 16 HB2 0.00 -0.26 0.22 -0.04 2.88 2.80 3ioyB1 ASN 16 HB3 -0.00 0.19 0.22 -0.04 2.79 3.16 3ioyB1 ASN 16 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 3ioyB1 ASN 16 HD22 -0.00 0.11 -0.06 -0.04 7.74 7.75 3ioyB1 GLY 17 H 0.00 0.18 0.12 -0.55 8.43 8.20 3ioyB1 GLY 17 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 3ioyB1 GLY 17 HA3 0.02 0.04 0.54 -0.51 4.01 4.09 3ioyB1 VAL 18 H 0.03 0.18 0.21 -0.55 8.24 8.11 3ioyB1 VAL 18 HA 0.03 0.01 0.44 -0.75 4.13 3.86 3ioyB1 VAL 18 HB 0.04 0.07 0.14 -0.04 2.12 2.33 3ioyB1 VAL 18 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 3ioyB1 VAL 18 HG23 0.06 0.00 0.06 -0.04 0.95 1.03 3ioyB1 GLY 19 H 0.02 0.25 -0.08 -0.55 8.43 8.07 3ioyB1 GLY 19 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 3ioyB1 GLY 19 HA3 0.01 0.34 0.27 -0.51 4.01 4.12 3ioyB1 ILE 20 H 0.01 0.14 -0.56 -0.55 8.25 7.28 3ioyB1 ILE 20 HA -0.00 0.19 0.44 -0.75 4.18 4.05 3ioyB1 ILE 20 HB -0.00 -0.02 -0.40 -0.04 1.89 1.43 3ioyB1 ILE 20 HG12 -0.00 0.01 -0.02 -0.04 1.49 1.44 3ioyB1 ILE 20 HG13 -0.00 -0.04 -0.05 -0.04 1.21 1.07 3ioyB1 ILE 20 HG23 0.00 0.03 -0.20 -0.04 0.93 0.73 3ioyB1 ILE 20 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 3ioyB1 GLY 21 H 0.01 0.29 -0.40 -0.55 8.43 7.79 3ioyB1 GLY 21 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 3ioyB1 GLY 21 HA3 0.01 0.05 0.07 -0.51 4.01 3.63 3ioyB1 LEU 22 H 0.01 0.62 -0.08 -0.55 8.37 8.37 3ioyB1 LEU 22 HA 0.00 -0.00 0.37 -0.75 4.35 3.97 3ioyB1 LEU 22 HB2 0.02 0.13 0.07 -0.04 1.64 1.82 3ioyB1 LEU 22 HB3 0.02 0.00 -0.08 -0.04 1.64 1.55 3ioyB1 LEU 22 HG 0.02 0.05 -0.06 -0.04 1.64 1.62 3ioyB1 LEU 22 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 3ioyB1 LEU 22 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.77 3ioyB1 VAL 23 H 0.00 0.59 -0.14 -0.55 8.24 8.14 3ioyB1 VAL 23 HA 0.01 0.02 0.31 -0.75 4.13 3.71 3ioyB1 VAL 23 HB -0.00 0.04 0.12 -0.04 2.12 2.24 3ioyB1 VAL 23 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.74 3ioyB1 VAL 23 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.94 3ioyB1 ARG 24 H -0.01 0.55 -0.22 -0.55 8.46 8.23 3ioyB1 ARG 24 HA -0.01 0.08 0.31 -0.75 4.34 3.96 3ioyB1 ARG 24 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 3ioyB1 ARG 24 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 3ioyB1 ARG 24 HG2 -0.02 -0.03 -0.22 -0.04 1.67 1.36 3ioyB1 ARG 24 HG3 -0.02 0.04 -0.01 -0.04 1.67 1.64 3ioyB1 ARG 24 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 3ioyB1 ARG 24 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 3ioyB1 GLN 25 H -0.02 0.47 -0.22 -0.55 8.47 8.15 3ioyB1 GLN 25 HA -0.05 0.03 0.32 -0.75 4.36 3.90 3ioyB1 GLN 25 HB2 -0.04 0.05 -0.03 -0.04 2.15 2.09 3ioyB1 GLN 25 HB3 -0.08 0.00 -0.15 -0.04 2.02 1.75 3ioyB1 GLN 25 HG2 -0.02 0.15 0.07 -0.04 2.40 2.55 3ioyB1 GLN 25 HG3 -0.04 -0.12 -0.11 -0.04 2.39 2.08 3ioyB1 GLN 25 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 3ioyB1 GLN 25 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 3ioyB1 LEU 26 H -0.02 0.59 -0.24 -0.55 8.37 8.15 3ioyB1 LEU 26 HA -0.05 0.03 0.39 -0.75 4.35 3.96 3ioyB1 LEU 26 HB2 0.02 0.18 0.11 -0.04 1.64 1.90 3ioyB1 LEU 26 HB3 0.04 0.02 -0.17 -0.04 1.64 1.49 3ioyB1 LEU 26 HG 0.11 0.00 -0.14 -0.04 1.64 1.57 3ioyB1 LEU 26 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.94 3ioyB1 LEU 26 HD23 0.05 -0.02 -0.22 -0.04 0.89 0.66 3ioyB1 LEU 27 H -0.01 0.70 -0.14 -0.55 8.37 8.37 3ioyB1 LEU 27 HA -0.02 0.22 0.41 -0.75 4.35 4.20 3ioyB1 LEU 27 HB2 -0.02 0.08 0.15 -0.04 1.64 1.81 3ioyB1 LEU 27 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 3ioyB1 LEU 27 HG -0.00 0.02 -0.00 -0.04 1.64 1.62 3ioyB1 LEU 27 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 3ioyB1 LEU 27 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.79 3ioyB1 ASN 28 H -0.04 0.42 -0.35 -0.55 8.53 8.01 3ioyB1 ASN 28 HA -0.04 0.06 0.45 -0.75 4.76 4.48 3ioyB1 ASN 28 HB2 -0.06 0.04 0.11 -0.04 2.88 2.94 3ioyB1 ASN 28 HB3 -0.05 -0.08 0.11 -0.04 2.79 2.73 3ioyB1 ASN 28 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 3ioyB1 ASN 28 HD22 -0.03 -0.08 -0.05 -0.04 7.74 7.54 3ioyB1 GLN 29 H -0.07 0.42 -0.51 -0.55 8.47 7.76 3ioyB1 GLN 29 HA -0.09 0.10 0.83 -0.75 4.36 4.46 3ioyB1 GLN 29 HB2 -0.08 0.07 -0.03 -0.04 2.15 2.07 3ioyB1 GLN 29 HB3 -0.20 -0.06 0.10 -0.04 2.02 1.82 3ioyB1 GLN 29 HG2 -0.29 0.22 0.02 -0.04 2.40 2.31 3ioyB1 GLN 29 HG3 -0.94 -0.08 -0.04 -0.04 2.39 1.29 3ioyB1 GLN 29 HE21 -0.14 -0.10 -0.14 -0.04 6.97 6.55 3ioyB1 GLN 29 HE22 -0.15 0.39 -0.12 -0.04 7.69 7.77 3ioyB1 GLY 30 H -0.02 0.49 -0.21 -0.55 8.43 8.13 3ioyB1 GLY 30 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 3ioyB1 GLY 30 HA3 0.00 -0.01 0.65 -0.51 4.01 4.15 3ioyB1 CYS 31 H 0.02 0.29 -0.15 -0.55 8.50 8.11 3ioyB1 CYS 31 HA 0.00 0.16 0.69 -0.75 4.58 4.69 3ioyB1 CYS 31 HB2 0.04 -0.13 -0.34 -0.04 2.97 2.50 3ioyB1 CYS 31 HB3 0.03 0.09 -0.15 -0.04 2.97 2.90 3ioyB1 LYS 32 H -0.10 0.55 0.29 -0.55 8.42 8.60 3ioyB1 LYS 32 HA -0.31 0.24 0.90 -0.75 4.32 4.39 3ioyB1 LYS 32 HB2 -0.29 0.03 0.14 -0.04 1.87 1.71 3ioyB1 LYS 32 HB3 -1.25 -0.06 0.01 -0.04 1.79 0.44 3ioyB1 LYS 32 HG2 -0.85 -0.00 0.07 -0.04 1.46 0.64 3ioyB1 LYS 32 HG3 -0.33 -0.02 -0.01 -0.04 1.46 1.07 3ioyB1 LYS 32 HD2 -0.17 -0.07 0.01 -0.04 1.69 1.42 3ioyB1 LYS 32 HD3 -0.16 0.08 -0.06 -0.04 1.68 1.50 3ioyB1 LYS 32 HE2 -0.09 0.22 0.11 -0.04 2.99 3.19 3ioyB1 LYS 32 HE3 -0.39 -0.07 0.05 -0.04 2.99 2.53 3ioyB1 VAL 33 H -0.04 0.71 0.32 -0.55 8.24 8.68 3ioyB1 VAL 33 HA 0.08 0.21 1.04 -0.75 4.13 4.71 3ioyB1 VAL 33 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 3ioyB1 VAL 33 HG13 0.01 -0.06 -0.27 -0.04 0.97 0.61 3ioyB1 VAL 33 HG23 0.01 0.05 -0.40 -0.04 0.95 0.57 3ioyB1 ALA 34 H 0.11 0.70 0.30 -0.55 8.40 8.97 3ioyB1 ALA 34 HA 0.02 0.23 0.95 -0.75 4.34 4.79 3ioyB1 ALA 34 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.30 3ioyB1 ILE 35 H -0.06 0.83 0.32 -0.55 8.25 8.79 3ioyB1 ILE 35 HA -0.13 0.16 0.88 -0.75 4.18 4.33 3ioyB1 ILE 35 HB -0.06 -0.02 0.19 -0.04 1.89 1.97 3ioyB1 ILE 35 HG12 -0.03 0.06 -0.09 -0.04 1.49 1.38 3ioyB1 ILE 35 HG13 -0.02 0.08 -0.08 -0.04 1.21 1.16 3ioyB1 ILE 35 HG23 -0.05 -0.08 -0.37 -0.04 0.93 0.38 3ioyB1 ILE 35 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 3ioyB1 ALA 36 H -0.28 0.80 0.27 -0.55 8.40 8.64 3ioyB1 ALA 36 HA -0.18 0.40 1.12 -0.75 4.34 4.92 3ioyB1 ALA 36 HB3 -0.37 -0.02 -0.05 -0.04 1.41 0.93 3ioyB1 ASP 37 H -0.07 0.57 0.28 -0.55 8.40 8.63 3ioyB1 ASP 37 HA -0.02 -0.00 0.64 -0.75 4.63 4.49 3ioyB1 ASP 37 HB2 -0.03 0.07 -0.27 -0.04 2.71 2.43 3ioyB1 ASP 37 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 3ioyB1 ILE 38 H 0.02 0.09 0.25 -0.55 8.25 8.06 3ioyB1 ILE 38 HA 0.01 0.18 0.46 -0.75 4.18 4.08 3ioyB1 ILE 38 HB 0.05 -0.02 0.25 -0.04 1.89 2.13 3ioyB1 ILE 38 HG12 0.04 0.01 -0.00 -0.04 1.49 1.50 3ioyB1 ILE 38 HG13 0.03 0.00 0.04 -0.04 1.21 1.24 3ioyB1 ILE 38 HG23 0.06 -0.00 0.04 -0.04 0.93 0.99 3ioyB1 ILE 38 HD13 0.08 -0.02 0.06 -0.04 0.88 0.97 3ioyB1 ARG 39 H 0.01 0.03 -0.10 -0.55 8.46 7.85 3ioyB1 ARG 39 HA 0.01 0.22 0.85 -0.75 4.34 4.67 3ioyB1 ARG 39 HB2 0.02 -0.01 0.14 -0.04 1.90 2.00 3ioyB1 ARG 39 HB3 0.01 -0.13 0.01 -0.04 1.80 1.65 3ioyB1 ARG 39 HG2 0.02 0.08 0.02 -0.04 1.67 1.74 3ioyB1 ARG 39 HG3 0.03 -0.00 -0.06 -0.04 1.67 1.60 3ioyB1 ARG 39 HD2 0.02 0.02 0.01 -0.04 3.22 3.24 3ioyB1 ARG 39 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3ioyB1 GLN 40 H 0.00 0.26 0.16 -0.55 8.47 8.35 3ioyB1 GLN 40 HA -0.01 0.10 0.30 -0.75 4.36 3.99 3ioyB1 GLN 40 HB2 -0.00 0.06 0.13 -0.04 2.15 2.30 3ioyB1 GLN 40 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 3ioyB1 GLN 40 HG2 -0.01 0.07 -0.00 -0.04 2.40 2.42 3ioyB1 GLN 40 HG3 -0.01 0.01 -0.15 -0.04 2.39 2.19 3ioyB1 GLN 40 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.93 3ioyB1 GLN 40 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 3ioyB1 ASP 41 H -0.00 0.09 -0.12 -0.55 8.40 7.83 3ioyB1 ASP 41 HA -0.00 0.16 0.47 -0.75 4.63 4.50 3ioyB1 ASP 41 HB2 -0.00 0.09 0.07 -0.04 2.71 2.82 3ioyB1 ASP 41 HB3 -0.00 0.02 0.06 -0.04 2.70 2.75 3ioyB1 SER 42 H -0.00 0.05 -0.28 -0.55 8.46 7.68 3ioyB1 SER 42 HA -0.00 0.10 0.43 -0.75 4.49 4.27 3ioyB1 SER 42 HB2 0.00 0.13 0.10 -0.04 3.95 4.14 3ioyB1 SER 42 HB3 0.00 0.00 -0.06 -0.04 3.93 3.83 3ioyB1 ILE 43 H -0.01 0.32 -0.19 -0.55 8.25 7.83 3ioyB1 ILE 43 HA -0.02 0.04 0.35 -0.75 4.18 3.80 3ioyB1 ILE 43 HB -0.02 0.21 0.12 -0.04 1.89 2.16 3ioyB1 ILE 43 HG12 -0.04 0.01 -0.14 -0.04 1.49 1.28 3ioyB1 ILE 43 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.06 3ioyB1 ILE 43 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.74 3ioyB1 ILE 43 HD13 -0.03 -0.03 -0.24 -0.04 0.88 0.54 3ioyB1 ASP 44 H -0.01 0.35 -0.17 -0.55 8.40 8.02 3ioyB1 ASP 44 HA -0.01 0.05 0.27 -0.75 4.63 4.19 3ioyB1 ASP 44 HB2 -0.00 0.02 0.16 -0.04 2.71 2.84 3ioyB1 ASP 44 HB3 -0.00 0.01 0.02 -0.04 2.70 2.69 3ioyB1 LYS 45 H -0.00 0.55 -0.13 -0.55 8.42 8.28 3ioyB1 LYS 45 HA -0.00 0.02 0.52 -0.75 4.32 4.10 3ioyB1 LYS 45 HB2 -0.00 0.09 0.22 -0.04 1.87 2.14 3ioyB1 LYS 45 HB3 -0.00 0.03 0.00 -0.04 1.79 1.78 3ioyB1 LYS 45 HG2 -0.00 0.00 0.06 -0.04 1.46 1.47 3ioyB1 LYS 45 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 3ioyB1 LYS 45 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 3ioyB1 LYS 45 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 3ioyB1 LYS 45 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3ioyB1 LYS 45 HE3 -0.00 0.09 -0.12 -0.04 2.99 2.92 3ioyB1 ALA 46 H -0.01 0.52 -0.08 -0.55 8.40 8.29 3ioyB1 ALA 46 HA -0.00 0.01 0.47 -0.75 4.34 4.06 3ioyB1 ALA 46 HB3 -0.01 0.05 0.15 -0.04 1.41 1.57 3ioyB1 LEU 47 H -0.00 0.62 -0.05 -0.55 8.37 8.38 3ioyB1 LEU 47 HA 0.00 0.07 0.40 -0.75 4.35 4.07 3ioyB1 LEU 47 HB2 -0.00 0.03 0.07 -0.04 1.64 1.70 3ioyB1 LEU 47 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 3ioyB1 LEU 47 HG -0.01 0.05 -0.07 -0.04 1.64 1.57 3ioyB1 LEU 47 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.72 3ioyB1 LEU 47 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 3ioyB1 ALA 48 H -0.00 0.40 -0.31 -0.55 8.40 7.95 3ioyB1 ALA 48 HA 0.00 0.03 0.48 -0.75 4.34 4.09 3ioyB1 ALA 48 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3ioyB1 THR 49 H -0.00 0.57 0.05 -0.55 8.28 8.35 3ioyB1 THR 49 HA -0.00 -0.01 0.42 -0.75 4.39 4.04 3ioyB1 THR 49 HB -0.00 0.11 0.09 -0.04 4.32 4.47 3ioyB1 THR 49 HG23 -0.00 -0.03 -0.00 -0.04 1.22 1.15 3ioyB1 LEU 50 H 0.00 0.36 -0.39 -0.55 8.37 7.79 3ioyB1 LEU 50 HA -0.00 0.05 0.38 -0.75 4.35 4.02 3ioyB1 LEU 50 HB2 0.01 0.04 0.09 -0.04 1.64 1.73 3ioyB1 LEU 50 HB3 0.00 0.06 0.02 -0.04 1.64 1.68 3ioyB1 LEU 50 HG -0.00 0.14 0.05 -0.04 1.64 1.79 3ioyB1 LEU 50 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.76 3ioyB1 LEU 50 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 3ioyB1 GLU 51 H 0.01 0.50 0.00 -0.55 8.60 8.56 3ioyB1 GLU 51 HA 0.01 0.12 0.52 -0.75 4.29 4.19 3ioyB1 GLU 51 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 3ioyB1 GLU 51 HB3 0.01 0.01 0.13 -0.04 1.99 2.09 3ioyB1 GLU 51 HG2 0.01 -0.07 -0.00 -0.04 2.34 2.23 3ioyB1 GLU 51 HG3 0.01 0.00 -0.10 -0.04 2.34 2.20 3ioyB1 ALA 52 H 0.00 0.52 -0.20 -0.55 8.40 8.18 3ioyB1 ALA 52 HA 0.00 -0.04 0.36 -0.75 4.34 3.91 3ioyB1 ALA 52 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 3ioyB1 GLU 53 H -0.00 0.29 -1.22 -0.55 8.60 7.13 3ioyB1 GLU 53 HA -0.00 0.05 0.65 -0.75 4.29 4.24 3ioyB1 GLU 53 HB2 -0.00 0.19 0.12 -0.04 2.09 2.35 3ioyB1 GLU 53 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.94 3ioyB1 GLU 53 HG2 -0.00 -0.08 -0.05 -0.04 2.34 2.17 3ioyB1 GLU 53 HG3 -0.00 0.07 -0.31 -0.04 2.34 2.06 3ioyB1 SER 55 HA 0.00 -0.14 0.36 -0.75 4.49 3.96 3ioyB1 SER 55 HB2 -0.01 0.00 0.12 -0.04 3.95 4.03 3ioyB1 SER 55 HB3 -0.01 0.05 0.04 -0.04 3.93 3.98 3ioyB1 GLY 56 H 0.01 0.10 0.24 -0.55 8.43 8.23 3ioyB1 GLY 56 HA2 0.03 0.16 0.78 -0.51 4.01 4.47 3ioyB1 GLY 56 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 3ioyB1 PRO 57 HA 0.09 0.11 0.65 -0.51 4.44 4.78 3ioyB1 PRO 57 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 3ioyB1 PRO 57 HB3 0.04 0.03 0.14 -0.04 2.02 2.18 3ioyB1 PRO 57 HG2 0.01 0.08 0.13 -0.04 2.03 2.20 3ioyB1 PRO 57 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 3ioyB1 PRO 57 HD2 0.02 -0.59 0.34 -0.04 3.68 3.41 3ioyB1 PRO 57 HD3 0.03 0.17 0.06 -0.04 3.65 3.87 3ioyB1 GLU 58 H 0.01 0.02 -0.48 -0.55 8.60 7.60 3ioyB1 GLU 58 HA -0.28 0.27 0.95 -0.75 4.29 4.48 3ioyB1 GLU 58 HB2 -0.18 0.11 0.12 -0.04 2.09 2.10 3ioyB1 GLU 58 HB3 -0.11 -0.03 -0.10 -0.04 1.99 1.71 3ioyB1 GLU 58 HG2 -0.03 -0.12 -0.14 -0.04 2.34 2.01 3ioyB1 GLU 58 HG3 -0.04 0.00 -0.21 -0.04 2.34 2.06 3ioyB1 VAL 59 H 0.10 0.25 -0.12 -0.55 8.24 7.92 3ioyB1 VAL 59 HA 0.20 0.33 1.13 -0.75 4.13 5.04 3ioyB1 VAL 59 HB 0.04 0.02 -0.05 -0.04 2.12 2.08 3ioyB1 VAL 59 HG13 0.04 -0.04 0.02 -0.04 0.97 0.95 3ioyB1 VAL 59 HG23 0.05 -0.01 0.02 -0.04 0.95 0.96 3ioyB1 MET 60 H 0.21 0.62 0.40 -0.55 8.47 9.16 3ioyB1 MET 60 HA 0.01 0.14 0.74 -0.75 4.52 4.66 3ioyB1 MET 60 HB2 -0.17 -0.04 0.11 -0.04 2.15 2.00 3ioyB1 MET 60 HB3 -0.27 0.12 -0.15 -0.04 2.03 1.68 3ioyB1 MET 60 HG2 -0.11 0.04 -0.09 -0.04 2.63 2.43 3ioyB1 MET 60 HG3 -0.16 -0.09 -0.27 -0.04 2.56 2.00 3ioyB1 MET 60 HE3 -0.18 0.00 -0.16 -0.04 2.10 1.71 3ioyB1 GLY 61 H -0.05 0.22 0.19 -0.55 8.43 8.25 3ioyB1 GLY 61 HA2 -0.07 0.28 1.02 -0.51 4.01 4.74 3ioyB1 GLY 61 HA3 -0.04 -0.06 0.30 -0.51 4.01 3.69 3ioyB1 VAL 62 H -0.10 0.68 0.29 -0.55 8.24 8.56 3ioyB1 VAL 62 HA -0.04 0.07 0.64 -0.75 4.13 4.04 3ioyB1 VAL 62 HB -0.04 0.10 -0.15 -0.04 2.12 1.99 3ioyB1 VAL 62 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.71 3ioyB1 VAL 62 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 3ioyB1 GLN 63 H -0.03 0.15 0.09 -0.55 8.47 8.14 3ioyB1 GLN 63 HA -0.03 0.21 0.63 -0.75 4.36 4.41 3ioyB1 GLN 63 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.17 3ioyB1 GLN 63 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3ioyB1 GLN 63 HG2 -0.01 0.02 -0.12 -0.04 2.40 2.25 3ioyB1 GLN 63 HG3 -0.00 -0.09 -0.00 -0.04 2.39 2.26 3ioyB1 GLN 63 HE21 0.01 -0.16 -0.05 -0.04 6.97 6.73 3ioyB1 GLN 63 HE22 0.01 0.95 0.25 -0.04 7.69 8.86 3ioyB1 LEU 64 H -0.03 0.58 0.13 -0.55 8.37 8.51 3ioyB1 LEU 64 HA -0.03 0.10 0.56 -0.75 4.35 4.23 3ioyB1 LEU 64 HB2 -0.07 0.19 -0.30 -0.04 1.64 1.43 3ioyB1 LEU 64 HB3 -0.09 -0.10 -0.15 -0.04 1.64 1.26 3ioyB1 LEU 64 HG -0.20 -0.19 -0.67 -0.04 1.64 0.54 3ioyB1 LEU 64 HD13 -0.17 0.03 -0.31 -0.04 0.93 0.43 3ioyB1 LEU 64 HD23 -0.71 0.02 -0.15 -0.04 0.89 0.01 3ioyB1 ASP 65 H -0.00 0.25 0.04 -0.55 8.40 8.14 3ioyB1 ASP 65 HA 0.04 0.10 0.83 -0.75 4.63 4.85 3ioyB1 ASP 65 HB2 0.04 0.09 0.10 -0.04 2.71 2.90 3ioyB1 ASP 65 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 3ioyB1 VAL 66 H 0.06 0.17 -0.01 -0.55 8.24 7.90 3ioyB1 VAL 66 HA 0.04 0.13 0.17 -0.75 4.13 3.71 3ioyB1 VAL 66 HB 0.38 0.12 0.12 -0.04 2.12 2.69 3ioyB1 VAL 66 HG13 0.03 -0.00 0.00 -0.04 0.97 0.95 3ioyB1 VAL 66 HG23 0.13 0.02 -0.01 -0.04 0.95 1.06 3ioyB1 ALA 67 H 0.13 -0.05 -0.47 -0.55 8.40 7.45 3ioyB1 ALA 67 HA 0.17 0.20 0.44 -0.75 4.34 4.39 3ioyB1 ALA 67 HB3 0.12 -0.02 -0.10 -0.04 1.41 1.37 3ioyB1 SER 68 H 0.11 0.53 -0.29 -0.55 8.46 8.27 3ioyB1 SER 68 HA 0.06 0.14 0.82 -0.75 4.49 4.76 3ioyB1 SER 68 HB2 0.05 0.04 0.06 -0.04 3.95 4.06 3ioyB1 SER 68 HB3 0.06 0.13 0.22 -0.04 3.93 4.30 3ioyB1 ARG 69 H 0.05 0.24 0.16 -0.55 8.46 8.36 3ioyB1 ARG 69 HA 0.10 0.16 0.44 -0.75 4.34 4.28 3ioyB1 ARG 69 HB2 0.01 -0.05 0.10 -0.04 1.90 1.93 3ioyB1 ARG 69 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 3ioyB1 ARG 69 HG2 0.02 0.06 0.01 -0.04 1.67 1.72 3ioyB1 ARG 69 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 3ioyB1 ARG 69 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 3ioyB1 ARG 69 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.21 3ioyB1 GLU 70 H 0.03 0.07 -0.09 -0.55 8.60 8.07 3ioyB1 GLU 70 HA 0.02 0.17 0.55 -0.75 4.29 4.27 3ioyB1 GLU 70 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 3ioyB1 GLU 70 HB3 0.02 -0.07 0.07 -0.04 1.99 1.98 3ioyB1 GLU 70 HG2 0.01 -0.00 -0.26 -0.04 2.34 2.04 3ioyB1 GLU 70 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 3ioyB1 GLY 71 H 0.05 -0.01 -0.25 -0.55 8.43 7.68 3ioyB1 GLY 71 HA2 0.03 0.07 0.39 -0.51 4.01 3.99 3ioyB1 GLY 71 HA3 0.03 0.00 0.29 -0.51 4.01 3.83 3ioyB1 PHE 72 H 0.19 0.57 -0.20 -0.55 8.34 8.34 3ioyB1 PHE 72 HA 0.05 -0.03 0.31 -0.75 4.62 4.20 3ioyB1 PHE 72 HB2 0.01 0.13 0.06 -0.04 3.15 3.30 3ioyB1 PHE 72 HB3 -0.06 0.11 -0.08 -0.04 3.06 2.98 3ioyB1 PHE 72 HD2 -0.05 0.08 -0.05 -0.04 7.28 7.22 3ioyB1 PHE 72 HE2 0.02 0.03 0.03 -0.04 7.38 7.42 3ioyB1 PHE 72 HZ 0.22 -0.03 0.01 -0.04 7.32 7.48 3ioyB1 LYS 73 H 0.09 0.41 -0.19 -0.55 8.42 8.18 3ioyB1 LYS 73 HA -0.08 0.07 0.45 -0.75 4.32 4.00 3ioyB1 LYS 73 HB2 -0.03 0.05 0.14 -0.04 1.87 1.99 3ioyB1 LYS 73 HB3 -0.00 0.05 0.18 -0.04 1.79 1.97 3ioyB1 LYS 73 HG2 -0.03 -0.02 -0.23 -0.04 1.46 1.14 3ioyB1 LYS 73 HG3 -0.07 0.03 0.03 -0.04 1.46 1.40 3ioyB1 LYS 73 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 3ioyB1 LYS 73 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 3ioyB1 LYS 73 HE2 -0.05 0.05 -0.01 -0.04 2.99 2.93 3ioyB1 LYS 73 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3ioyB1 MET 74 H 0.02 0.48 -0.16 -0.55 8.47 8.26 3ioyB1 MET 74 HA 0.00 0.04 0.39 -0.75 4.52 4.20 3ioyB1 MET 74 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 3ioyB1 MET 74 HB3 0.01 -0.03 -0.00 -0.04 2.03 1.97 3ioyB1 MET 74 HG2 0.00 0.00 0.02 -0.04 2.63 2.62 3ioyB1 MET 74 HG3 0.01 0.05 0.03 -0.04 2.56 2.60 3ioyB1 MET 74 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 3ioyB1 ALA 75 H 0.04 0.56 -0.11 -0.55 8.40 8.34 3ioyB1 ALA 75 HA 0.09 0.00 0.46 -0.75 4.34 4.14 3ioyB1 ALA 75 HB3 0.13 0.01 0.03 -0.04 1.41 1.55 3ioyB1 ALA 76 H 0.01 0.63 -0.12 -0.55 8.40 8.37 3ioyB1 ALA 76 HA 0.17 -0.00 0.38 -0.75 4.34 4.14 3ioyB1 ALA 76 HB3 -0.59 0.04 0.05 -0.04 1.41 0.87 3ioyB1 ASP 77 H -0.02 0.47 -0.21 -0.55 8.40 8.09 3ioyB1 ASP 77 HA 0.01 0.05 0.44 -0.75 4.63 4.37 3ioyB1 ASP 77 HB2 -0.00 0.06 0.18 -0.04 2.71 2.91 3ioyB1 ASP 77 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.61 3ioyB1 GLU 78 H 0.04 0.52 -0.12 -0.55 8.60 8.49 3ioyB1 GLU 78 HA 0.01 0.01 0.39 -0.75 4.29 3.95 3ioyB1 GLU 78 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 3ioyB1 GLU 78 HB3 0.05 0.06 0.14 -0.04 1.99 2.20 3ioyB1 GLU 78 HG2 -0.03 0.02 -0.08 -0.04 2.34 2.20 3ioyB1 GLU 78 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3ioyB1 VAL 79 H 0.14 0.57 -0.11 -0.55 8.24 8.29 3ioyB1 VAL 79 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 3ioyB1 VAL 79 HB 0.40 0.09 0.09 -0.04 2.12 2.65 3ioyB1 VAL 79 HG13 0.28 0.01 -0.20 -0.04 0.97 1.02 3ioyB1 VAL 79 HG23 0.20 -0.01 -0.05 -0.04 0.95 1.05 3ioyB1 GLU 80 H 0.13 0.53 -0.22 -0.55 8.60 8.50 3ioyB1 GLU 80 HA 0.15 0.27 0.28 -0.75 4.29 4.23 3ioyB1 GLU 80 HB2 0.09 0.05 0.05 -0.04 2.09 2.23 3ioyB1 GLU 80 HB3 0.09 -0.06 -0.14 -0.04 1.99 1.85 3ioyB1 GLU 80 HG2 0.21 0.13 -0.04 -0.04 2.34 2.59 3ioyB1 GLU 80 HG3 0.28 0.11 0.04 -0.04 2.34 2.73 3ioyB1 ALA 81 H 0.04 0.49 -0.24 -0.55 8.40 8.15 3ioyB1 ALA 81 HA 0.03 0.02 0.53 -0.75 4.34 4.17 3ioyB1 ALA 81 HB3 0.01 -0.02 0.08 -0.04 1.41 1.45 3ioyB1 ARG 82 H -0.02 0.38 -0.19 -0.55 8.46 8.08 3ioyB1 ARG 82 HA 0.02 0.13 0.87 -0.75 4.34 4.60 3ioyB1 ARG 82 HB2 -0.11 -0.09 0.05 -0.04 1.90 1.71 3ioyB1 ARG 82 HB3 -0.30 0.02 0.11 -0.04 1.80 1.59 3ioyB1 ARG 82 HG2 -0.19 0.08 -0.30 -0.04 1.67 1.21 3ioyB1 ARG 82 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.63 3ioyB1 ARG 82 HD2 -0.12 -0.08 -0.01 -0.04 3.22 2.97 3ioyB1 ARG 82 HD3 -0.42 -0.04 -0.06 -0.04 3.22 2.67 3ioyB1 PHE 83 H 0.09 0.67 0.15 -0.55 8.34 8.69 3ioyB1 PHE 83 HA 0.03 0.14 0.67 -0.75 4.62 4.71 3ioyB1 PHE 83 HB2 0.06 0.05 -0.01 -0.04 3.15 3.21 3ioyB1 PHE 83 HB3 0.04 -0.00 -0.04 -0.04 3.06 3.02 3ioyB1 PHE 83 HD2 0.03 0.05 -0.29 -0.04 7.28 7.03 3ioyB1 PHE 83 HE2 0.01 0.04 -0.25 -0.04 7.38 7.14 3ioyB1 PHE 83 HZ 0.01 0.01 -0.63 -0.04 7.32 6.67 3ioyB1 GLY 84 H 0.15 0.15 -0.12 -0.55 8.43 8.06 3ioyB1 GLY 84 HA2 0.09 0.06 0.30 -0.51 4.01 3.96 3ioyB1 GLY 84 HA3 0.09 0.21 0.76 -0.51 4.01 4.56 3ioyB1 PRO 85 HA 0.10 -0.09 0.39 -0.51 4.44 4.33 3ioyB1 PRO 85 HB2 0.04 0.07 0.00 -0.04 2.28 2.35 3ioyB1 PRO 85 HB3 0.05 0.00 0.02 -0.04 2.02 2.05 3ioyB1 PRO 85 HG2 0.03 0.09 0.08 -0.04 2.03 2.19 3ioyB1 PRO 85 HG3 0.04 -0.01 0.06 -0.04 2.03 2.07 3ioyB1 PRO 85 HD2 0.05 0.14 0.22 -0.04 3.68 4.06 3ioyB1 PRO 85 HD3 0.06 0.11 0.12 -0.04 3.65 3.89 3ioyB1 VAL 86 H 0.15 0.01 0.14 -0.55 8.24 7.99 3ioyB1 VAL 86 HA 0.03 0.20 0.56 -0.75 4.13 4.17 3ioyB1 VAL 86 HB -0.09 -0.07 0.09 -0.04 2.12 2.02 3ioyB1 VAL 86 HG13 -0.44 -0.02 -0.20 -0.04 0.97 0.28 3ioyB1 VAL 86 HG23 0.13 0.00 -0.15 -0.04 0.95 0.89 3ioyB1 SER 87 H -0.02 0.49 0.36 -0.55 8.46 8.75 3ioyB1 SER 87 HA -0.03 0.17 0.92 -0.75 4.49 4.80 3ioyB1 SER 87 HB2 -0.04 0.08 0.22 -0.04 3.95 4.18 3ioyB1 SER 87 HB3 -0.02 0.05 -0.02 -0.04 3.93 3.90 3ioyB1 ILE 88 H -0.04 0.32 0.25 -0.55 8.25 8.22 3ioyB1 ILE 88 HA 0.00 0.33 1.03 -0.75 4.18 4.79 3ioyB1 ILE 88 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 3ioyB1 ILE 88 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.37 3ioyB1 ILE 88 HG13 -0.07 0.00 -0.43 -0.04 1.21 0.67 3ioyB1 ILE 88 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.68 3ioyB1 ILE 88 HD13 -0.07 0.01 -0.15 -0.04 0.88 0.63 3ioyB1 LEU 89 H 0.00 0.75 0.32 -0.55 8.37 8.90 3ioyB1 LEU 89 HA -0.01 0.17 1.06 -0.75 4.35 4.82 3ioyB1 LEU 89 HB2 -0.22 0.05 -0.08 -0.04 1.64 1.34 3ioyB1 LEU 89 HB3 -0.03 0.03 0.17 -0.04 1.64 1.77 3ioyB1 LEU 89 HG 0.06 -0.11 -0.31 -0.04 1.64 1.25 3ioyB1 LEU 89 HD13 0.05 0.03 -0.04 -0.04 0.93 0.92 3ioyB1 LEU 89 HD23 0.04 -0.03 -0.20 -0.04 0.89 0.65 3ioyB1 CYS 90 H 0.12 0.74 0.33 -0.55 8.50 9.14 3ioyB1 CYS 90 HA 0.08 0.32 1.10 -0.75 4.58 5.33 3ioyB1 CYS 90 HB2 0.07 -0.08 0.23 -0.04 2.97 3.15 3ioyB1 CYS 90 HB3 0.07 -0.02 -0.00 -0.04 2.97 2.98 3ioyB1 ASN 91 H 0.09 0.50 0.13 -0.55 8.53 8.70 3ioyB1 ASN 91 HA 0.19 -0.06 0.76 -0.75 4.76 4.90 3ioyB1 ASN 91 HB2 0.07 0.04 0.25 -0.04 2.88 3.20 3ioyB1 ASN 91 HB3 0.10 -0.01 0.07 -0.04 2.79 2.92 3ioyB1 ASN 91 HD21 0.03 -0.00 -0.11 -0.04 7.03 6.92 3ioyB1 ASN 91 HD22 0.04 0.04 -0.04 -0.04 7.74 7.73 3ioyB1 ASN 92 H 0.11 0.09 0.16 -0.55 8.53 8.35 3ioyB1 ASN 92 HA 0.05 0.20 0.94 -0.75 4.76 5.20 3ioyB1 ASN 92 HB2 0.05 -0.02 -0.21 -0.04 2.88 2.67 3ioyB1 ASN 92 HB3 0.05 0.44 0.03 -0.04 2.79 3.28 3ioyB1 ASN 92 HD21 0.03 -0.26 0.10 -0.04 7.03 6.86 3ioyB1 ASN 92 HD22 0.03 0.26 -0.01 -0.04 7.74 7.98 3ioyB1 ALA 93 H 0.09 -0.06 -0.07 -0.55 8.40 7.81 3ioyB1 ALA 93 HA 0.05 -0.00 0.51 -0.75 4.34 4.14 3ioyB1 ALA 93 HB3 0.08 -0.04 0.07 -0.04 1.41 1.48 3ioyB1 GLY 94 H 0.04 0.16 0.25 -0.55 8.43 8.33 3ioyB1 GLY 94 HA2 -0.00 0.05 0.46 -0.51 4.01 4.01 3ioyB1 GLY 94 HA3 0.04 0.16 0.28 -0.51 4.01 3.98 3ioyB1 VAL 95 H -0.09 0.24 0.19 -0.55 8.24 8.04 3ioyB1 VAL 95 HA -0.05 0.18 0.76 -0.75 4.13 4.26 3ioyB1 VAL 95 HB -0.55 0.07 0.10 -0.04 2.12 1.70 3ioyB1 VAL 95 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 3ioyB1 VAL 95 HG23 -0.96 -0.02 -0.07 -0.04 0.95 -0.14 3ioyB1 ASN 96 H -0.09 0.19 0.17 -0.55 8.53 8.25 3ioyB1 ASN 96 HA -0.07 0.20 0.91 -0.75 4.76 5.05 3ioyB1 ASN 96 HB2 -0.26 0.04 -0.11 -0.04 2.88 2.51 3ioyB1 ASN 96 HB3 -0.15 0.01 -0.01 -0.04 2.79 2.60 3ioyB1 ASN 96 HD21 -0.92 0.02 -0.02 -0.04 7.03 6.08 3ioyB1 ASN 96 HD22 -0.62 0.03 -0.04 -0.04 7.74 7.07 3ioyB1 LEU 97 H -0.09 0.20 0.08 -0.55 8.37 8.01 3ioyB1 LEU 97 HA 0.09 0.11 0.54 -0.75 4.35 4.34 3ioyB1 LEU 97 HB2 0.05 0.11 -0.18 -0.04 1.64 1.57 3ioyB1 LEU 97 HB3 -0.04 -0.10 0.08 -0.04 1.64 1.54 3ioyB1 LEU 97 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 3ioyB1 LEU 97 HD13 0.23 0.01 0.03 -0.04 0.93 1.16 3ioyB1 LEU 97 HD23 0.19 -0.01 -0.03 -0.04 0.89 1.01 3ioyB1 PHE 98 H 0.16 0.22 0.05 -0.55 8.34 8.22 3ioyB1 PHE 98 HA -0.05 0.07 0.69 -0.75 4.62 4.57 3ioyB1 PHE 98 HB2 -0.05 -0.01 0.04 -0.04 3.15 3.08 3ioyB1 PHE 98 HB3 -0.02 0.05 0.19 -0.04 3.06 3.24 3ioyB1 PHE 98 HD2 -0.04 -0.00 -0.05 -0.04 7.28 7.15 3ioyB1 PHE 98 HE2 -0.01 0.04 -0.11 -0.04 7.38 7.26 3ioyB1 PHE 98 HZ -0.00 0.02 -0.07 -0.04 7.32 7.23 3ioyB1 GLN 99 H -0.26 0.35 0.36 -0.55 8.47 8.37 3ioyB1 GLN 99 HA -0.10 0.20 0.76 -0.75 4.36 4.47 3ioyB1 GLN 99 HB2 -0.10 -0.10 -0.12 -0.04 2.15 1.79 3ioyB1 GLN 99 HB3 -0.08 0.16 -0.11 -0.04 2.02 1.96 3ioyB1 GLN 99 HG2 0.01 0.11 -0.08 -0.04 2.40 2.40 3ioyB1 GLN 99 HG3 0.03 -0.13 -0.62 -0.04 2.39 1.62 3ioyB1 GLN 99 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 3ioyB1 GLN 99 HE22 0.05 0.02 -0.06 -0.04 7.69 7.66 3ioyB1 PRO 100 HA -0.14 0.30 0.83 -0.51 4.44 4.92 3ioyB1 PRO 100 HB2 -0.05 -0.07 0.05 -0.04 2.28 2.16 3ioyB1 PRO 100 HB3 -0.08 0.09 0.05 -0.04 2.02 2.03 3ioyB1 PRO 100 HG2 -0.04 -0.06 0.03 -0.04 2.03 1.91 3ioyB1 PRO 100 HG3 -0.04 0.12 0.05 -0.04 2.03 2.12 3ioyB1 PRO 100 HD2 -0.06 0.15 0.22 -0.04 3.68 3.95 3ioyB1 PRO 100 HD3 -0.11 0.17 0.11 -0.04 3.65 3.79 3ioyB1 ILE 101 H -0.06 0.27 0.24 -0.55 8.25 8.16 3ioyB1 ILE 101 HA -0.11 0.04 0.38 -0.75 4.18 3.73 3ioyB1 ILE 101 HB 0.05 0.03 0.17 -0.04 1.89 2.11 3ioyB1 ILE 101 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.32 3ioyB1 ILE 101 HG13 -0.08 -0.17 0.09 -0.04 1.21 1.02 3ioyB1 ILE 101 HG23 0.29 0.03 -0.11 -0.04 0.93 1.10 3ioyB1 ILE 101 HD13 0.14 0.07 -0.03 -0.04 0.88 1.02 3ioyB1 GLU 102 H 0.00 0.08 -0.09 -0.55 8.60 8.04 3ioyB1 GLU 102 HA 0.03 0.12 0.27 -0.75 4.29 3.95 3ioyB1 GLU 102 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3ioyB1 GLU 102 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 3ioyB1 GLU 102 HG2 -0.00 0.06 -0.25 -0.04 2.34 2.11 3ioyB1 GLU 102 HG3 0.00 0.04 -0.03 -0.04 2.34 2.32 3ioyB1 GLU 103 H -0.02 0.09 -0.57 -0.55 8.60 7.55 3ioyB1 GLU 103 HA -0.00 0.18 0.79 -0.75 4.29 4.50 3ioyB1 GLU 103 HB2 -0.03 0.02 0.05 -0.04 2.09 2.10 3ioyB1 GLU 103 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.09 3ioyB1 GLU 103 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 3ioyB1 GLU 103 HG3 -0.01 -0.11 -0.15 -0.04 2.34 2.04 3ioyB1 SER 104 H -0.01 0.70 -0.14 -0.55 8.46 8.45 3ioyB1 SER 104 HA -0.04 0.10 0.91 -0.75 4.49 4.71 3ioyB1 SER 104 HB2 -0.20 0.07 0.09 -0.04 3.95 3.87 3ioyB1 SER 104 HB3 -0.25 -0.11 -0.01 -0.04 3.93 3.52 3ioyB1 SER 105 H 0.02 0.05 0.18 -0.55 8.46 8.16 3ioyB1 SER 105 HA 0.01 0.28 0.61 -0.75 4.49 4.64 3ioyB1 SER 105 HB2 0.09 -0.02 0.18 -0.04 3.95 4.16 3ioyB1 SER 105 HB3 0.05 0.17 0.09 -0.04 3.93 4.19 3ioyB1 TYR 106 H 0.10 0.24 0.18 -0.55 8.29 8.27 3ioyB1 TYR 106 HA 0.34 0.12 0.56 -0.75 4.56 4.83 3ioyB1 TYR 106 HB2 0.10 -0.01 0.16 -0.04 3.06 3.28 3ioyB1 TYR 106 HB3 0.11 0.04 0.04 -0.04 2.98 3.13 3ioyB1 TYR 106 HD2 0.05 -0.03 0.07 -0.04 7.15 7.19 3ioyB1 TYR 106 HE2 -0.05 0.03 0.01 -0.04 6.85 6.81 3ioyB1 ASP 107 H 0.21 0.12 -0.11 -0.55 8.40 8.08 3ioyB1 ASP 107 HA 0.19 0.11 0.41 -0.75 4.63 4.58 3ioyB1 ASP 107 HB2 0.10 -0.03 0.06 -0.04 2.71 2.80 3ioyB1 ASP 107 HB3 0.08 0.05 -0.01 -0.04 2.70 2.78 3ioyB1 ASP 108 H 0.16 0.07 -0.31 -0.55 8.40 7.77 3ioyB1 ASP 108 HA 0.27 0.06 0.43 -0.75 4.63 4.63 3ioyB1 ASP 108 HB2 -0.04 0.23 0.09 -0.04 2.71 2.95 3ioyB1 ASP 108 HB3 -0.04 -0.01 -0.02 -0.04 2.70 2.59 3ioyB1 TRP 109 H 0.30 0.47 -0.10 -0.55 7.97 8.09 3ioyB1 TRP 109 HA 0.09 -0.01 0.46 -0.75 4.62 4.41 3ioyB1 TRP 109 HB2 0.18 0.09 0.20 -0.04 3.23 3.66 3ioyB1 TRP 109 HB3 0.13 0.01 -0.01 -0.04 3.23 3.32 3ioyB1 TRP 109 HD1 -0.00 0.04 -0.24 -0.04 7.22 6.97 3ioyB1 TRP 109 HE1 -0.04 0.08 -0.06 -0.04 10.20 10.14 3ioyB1 TRP 109 HE3 0.04 -0.04 0.03 -0.04 7.59 7.58 3ioyB1 TRP 109 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 3ioyB1 TRP 109 HZ3 -0.00 0.03 0.01 -0.04 7.13 7.13 3ioyB1 TRP 109 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.17 3ioyB1 ASP 110 H 0.35 0.62 -0.11 -0.55 8.40 8.71 3ioyB1 ASP 110 HA 0.26 0.02 0.29 -0.75 4.63 4.45 3ioyB1 ASP 110 HB2 0.21 0.05 0.15 -0.04 2.71 3.08 3ioyB1 ASP 110 HB3 0.17 -0.02 0.02 -0.04 2.70 2.83 3ioyB1 TRP 111 H 0.39 0.55 -0.13 -0.55 7.97 8.24 3ioyB1 TRP 111 HA 0.08 0.02 0.49 -0.75 4.62 4.46 3ioyB1 TRP 111 HB2 0.06 0.04 0.12 -0.04 3.23 3.42 3ioyB1 TRP 111 HB3 0.05 0.07 0.16 -0.04 3.23 3.47 3ioyB1 TRP 111 HD1 0.06 -0.03 0.07 -0.04 7.22 7.28 3ioyB1 TRP 111 HE1 0.04 -0.03 -0.01 -0.04 10.20 10.16 3ioyB1 TRP 111 HE3 0.01 -0.00 -0.01 -0.04 7.59 7.55 3ioyB1 TRP 111 HZ2 0.03 -0.02 0.02 -0.04 7.44 7.43 3ioyB1 TRP 111 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 3ioyB1 TRP 111 HH2 0.02 0.04 0.05 -0.04 7.19 7.26 3ioyB1 LEU 112 H 0.10 0.55 -0.08 -0.55 8.37 8.38 3ioyB1 LEU 112 HA -0.45 0.01 0.46 -0.75 4.35 3.61 3ioyB1 LEU 112 HB2 -0.13 0.18 0.10 -0.04 1.64 1.75 3ioyB1 LEU 112 HB3 -0.13 0.01 -0.11 -0.04 1.64 1.37 3ioyB1 LEU 112 HG -0.35 0.07 -0.06 -0.04 1.64 1.27 3ioyB1 LEU 112 HD13 -0.72 0.00 -0.21 -0.04 0.93 -0.04 3ioyB1 LEU 112 HD23 -0.11 -0.04 -0.12 -0.04 0.89 0.57 3ioyB1 LEU 113 H 0.16 0.73 0.01 -0.55 8.37 8.73 3ioyB1 LEU 113 HA 0.06 0.01 0.51 -0.75 4.35 4.18 3ioyB1 LEU 113 HB2 0.27 0.14 0.11 -0.04 1.64 2.12 3ioyB1 LEU 113 HB3 0.18 -0.04 0.00 -0.04 1.64 1.75 3ioyB1 LEU 113 HG 0.46 0.02 0.09 -0.04 1.64 2.16 3ioyB1 LEU 113 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.04 3ioyB1 LEU 113 HD23 0.16 -0.01 0.00 -0.04 0.89 1.01 3ioyB1 GLY 114 H 0.19 0.48 -0.34 -0.55 8.43 8.21 3ioyB1 GLY 114 HA2 0.31 0.01 0.35 -0.51 4.01 4.18 3ioyB1 GLY 114 HA3 0.19 0.11 0.33 -0.51 4.01 4.13 3ioyB1 VAL 115 H 0.01 0.49 -0.04 -0.55 8.24 8.15 3ioyB1 VAL 115 HA 0.09 -0.03 0.52 -0.75 4.13 3.95 3ioyB1 VAL 115 HB -0.16 0.05 0.11 -0.04 2.12 2.08 3ioyB1 VAL 115 HG13 0.01 0.01 -0.31 -0.04 0.97 0.64 3ioyB1 VAL 115 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 3ioyB1 ASN 116 H -0.05 0.63 0.02 -0.55 8.53 8.59 3ioyB1 ASN 116 HA -0.02 0.19 0.29 -0.75 4.76 4.45 3ioyB1 ASN 116 HB2 -0.09 0.08 0.13 -0.04 2.88 2.96 3ioyB1 ASN 116 HB3 -0.12 0.04 0.04 -0.04 2.79 2.71 3ioyB1 ASN 116 HD21 0.02 0.53 0.25 -0.04 7.03 7.79 3ioyB1 ASN 116 HD22 -0.17 -0.04 0.08 -0.04 7.74 7.57 3ioyB1 LEU 117 H -0.02 0.32 -0.03 -0.55 8.37 8.09 3ioyB1 LEU 117 HA -0.06 0.25 0.96 -0.75 4.35 4.74 3ioyB1 LEU 117 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 3ioyB1 LEU 117 HB3 -0.19 0.04 0.22 -0.04 1.64 1.67 3ioyB1 LEU 117 HG -0.29 -0.01 -0.22 -0.04 1.64 1.08 3ioyB1 LEU 117 HD13 -0.07 -0.01 -0.00 -0.04 0.93 0.81 3ioyB1 LEU 117 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 3ioyB1 HIS 118 H -0.04 0.71 0.19 -0.55 8.41 8.72 3ioyB1 HIS 118 HA 0.03 -0.01 0.42 -0.75 4.63 4.32 3ioyB1 HIS 118 HB2 0.07 0.22 0.27 -0.04 3.26 3.78 3ioyB1 HIS 118 HB3 0.06 0.00 0.09 -0.04 3.20 3.31 3ioyB1 HIS 118 HD2 0.08 -0.08 -0.49 -0.04 6.97 6.43 3ioyB1 HIS 118 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 3ioyB1 GLY 119 H 0.14 0.29 -0.37 -0.55 8.43 7.94 3ioyB1 GLY 119 HA2 0.27 0.12 0.30 -0.51 4.01 4.19 3ioyB1 GLY 119 HA3 0.17 0.19 0.19 -0.51 4.01 4.05 3ioyB1 VAL 120 H 0.04 0.33 -0.49 -0.55 8.24 7.58 3ioyB1 VAL 120 HA 0.04 0.01 0.43 -0.75 4.13 3.86 3ioyB1 VAL 120 HB -0.01 0.13 0.18 -0.04 2.12 2.38 3ioyB1 VAL 120 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 3ioyB1 VAL 120 HG23 0.02 0.01 0.04 -0.04 0.95 0.99 3ioyB1 VAL 121 H -0.01 0.60 0.06 -0.55 8.24 8.34 3ioyB1 VAL 121 HA -0.03 0.03 0.38 -0.75 4.13 3.75 3ioyB1 VAL 121 HB 0.05 0.03 0.16 -0.04 2.12 2.32 3ioyB1 VAL 121 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3ioyB1 VAL 121 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 3ioyB1 ASN 122 H -0.01 0.71 -0.25 -0.55 8.53 8.43 3ioyB1 ASN 122 HA -0.15 -0.01 0.33 -0.75 4.76 4.18 3ioyB1 ASN 122 HB2 0.04 0.15 0.10 -0.04 2.88 3.13 3ioyB1 ASN 122 HB3 -0.09 -0.11 -0.07 -0.04 2.79 2.48 3ioyB1 ASN 122 HD21 0.11 -0.04 -0.22 -0.04 7.03 6.84 3ioyB1 ASN 122 HD22 0.22 0.37 -0.29 -0.04 7.74 8.00 3ioyB1 GLY 123 H -0.33 0.49 -0.16 -0.55 8.43 7.89 3ioyB1 GLY 123 HA2 -1.33 -0.01 0.45 -0.51 4.01 2.61 3ioyB1 GLY 123 HA3 -0.24 0.05 0.32 -0.51 4.01 3.62 3ioyB1 VAL 124 H -0.13 0.68 -0.09 -0.55 8.24 8.15 3ioyB1 VAL 124 HA -0.03 0.01 0.43 -0.75 4.13 3.78 3ioyB1 VAL 124 HB -0.06 0.10 0.13 -0.04 2.12 2.26 3ioyB1 VAL 124 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.75 3ioyB1 VAL 124 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.87 3ioyB1 THR 125 H -0.13 0.64 -0.06 -0.55 8.28 8.18 3ioyB1 THR 125 HA -0.08 0.02 0.40 -0.75 4.39 3.98 3ioyB1 THR 125 HB -0.12 0.01 0.11 -0.04 4.32 4.28 3ioyB1 THR 125 HG23 -0.07 -0.02 -0.05 -0.04 1.22 1.03 3ioyB1 THR 126 H -0.29 0.54 -0.25 -0.55 8.28 7.73 3ioyB1 THR 126 HA -0.23 -0.01 0.43 -0.75 4.39 3.82 3ioyB1 THR 126 HB -0.56 0.06 0.15 -0.04 4.32 3.94 3ioyB1 THR 126 HG23 -0.56 -0.01 -0.14 -0.04 1.22 0.45 3ioyB1 PHE 127 H -0.07 0.47 -0.09 -0.55 8.34 8.09 3ioyB1 PHE 127 HA -0.10 0.13 0.51 -0.75 4.62 4.40 3ioyB1 PHE 127 HB2 -0.13 0.13 0.10 -0.04 3.15 3.20 3ioyB1 PHE 127 HB3 -0.08 0.02 -0.13 -0.04 3.06 2.83 3ioyB1 PHE 127 HD2 -0.16 0.06 0.02 -0.04 7.28 7.17 3ioyB1 PHE 127 HE2 -0.56 -0.03 -0.03 -0.04 7.38 6.72 3ioyB1 PHE 127 HZ -0.49 -0.02 -0.02 -0.04 7.32 6.75 3ioyB1 VAL 128 H 0.01 0.54 0.13 -0.55 8.24 8.37 3ioyB1 VAL 128 HA 0.00 0.05 0.36 -0.75 4.13 3.79 3ioyB1 VAL 128 HB -0.03 0.16 0.10 -0.04 2.12 2.30 3ioyB1 VAL 128 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3ioyB1 VAL 128 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 3ioyB1 PRO 129 HA -0.08 0.03 0.48 -0.51 4.44 4.35 3ioyB1 PRO 129 HB2 -0.07 0.08 -0.02 -0.04 2.28 2.23 3ioyB1 PRO 129 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.95 3ioyB1 PRO 129 HG2 -0.06 0.13 0.08 -0.04 2.03 2.14 3ioyB1 PRO 129 HG3 -0.05 -0.05 0.03 -0.04 2.03 1.92 3ioyB1 PRO 129 HD2 -0.07 0.24 -0.34 -0.04 3.68 3.47 3ioyB1 PRO 129 HD3 -0.05 0.18 0.11 -0.04 3.65 3.85 3ioyB1 ARG 130 H -0.04 0.30 -0.45 -0.55 8.46 7.71 3ioyB1 ARG 130 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 3ioyB1 ARG 130 HB2 0.05 0.23 0.16 -0.04 1.90 2.30 3ioyB1 ARG 130 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 3ioyB1 ARG 130 HG2 -0.06 -0.10 0.04 -0.04 1.67 1.50 3ioyB1 ARG 130 HG3 -0.09 0.20 0.15 -0.04 1.67 1.89 3ioyB1 ARG 130 HD2 -0.10 -0.02 0.03 -0.04 3.22 3.10 3ioyB1 ARG 130 HD3 -0.04 -0.06 -0.00 -0.04 3.22 3.08 3ioyB1 MET 131 H -0.00 0.47 -0.03 -0.55 8.47 8.37 3ioyB1 MET 131 HA -0.01 0.07 0.43 -0.75 4.52 4.25 3ioyB1 MET 131 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 3ioyB1 MET 131 HB3 -0.04 0.02 -0.03 -0.04 2.03 1.94 3ioyB1 MET 131 HG2 0.02 0.14 0.05 -0.04 2.63 2.80 3ioyB1 MET 131 HG3 0.04 0.06 -0.08 -0.04 2.56 2.54 3ioyB1 MET 131 HE3 -0.06 0.00 -0.33 -0.04 2.10 1.67 3ioyB1 VAL 132 H -0.12 0.46 -0.25 -0.55 8.24 7.78 3ioyB1 VAL 132 HA -0.37 0.07 0.40 -0.75 4.13 3.48 3ioyB1 VAL 132 HB -0.22 0.05 0.17 -0.04 2.12 2.07 3ioyB1 VAL 132 HG13 -0.63 -0.02 -0.12 -0.04 0.97 0.17 3ioyB1 VAL 132 HG23 -0.35 0.02 -0.02 -0.04 0.95 0.56 3ioyB1 GLU 133 H -0.12 0.54 -0.02 -0.55 8.60 8.46 3ioyB1 GLU 133 HA -0.08 -0.01 0.54 -0.75 4.29 3.98 3ioyB1 GLU 133 HB2 -0.05 0.14 0.17 -0.04 2.09 2.30 3ioyB1 GLU 133 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.87 3ioyB1 GLU 133 HG2 -0.07 -0.07 0.07 -0.04 2.34 2.22 3ioyB1 GLU 133 HG3 -0.06 0.18 0.08 -0.04 2.34 2.49 3ioyB1 ARG 134 H -0.05 0.53 -0.25 -0.55 8.46 8.14 3ioyB1 ARG 134 HA -0.02 -0.01 0.51 -0.75 4.34 4.06 3ioyB1 ARG 134 HB2 -0.02 0.16 0.11 -0.04 1.90 2.11 3ioyB1 ARG 134 HB3 -0.01 -0.05 -0.13 -0.04 1.80 1.57 3ioyB1 ARG 134 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.53 3ioyB1 ARG 134 HG3 -0.01 0.05 0.05 -0.04 1.67 1.72 3ioyB1 ARG 134 HD2 0.01 0.05 -0.11 -0.04 3.22 3.13 3ioyB1 ARG 134 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 3ioyB1 VAL 135 H -0.07 0.63 -0.05 -0.55 8.24 8.20 3ioyB1 VAL 135 HA -0.01 0.21 0.65 -0.75 4.13 4.23 3ioyB1 VAL 135 HB -0.09 0.00 0.23 -0.04 2.12 2.22 3ioyB1 VAL 135 HG13 0.10 0.00 0.01 -0.04 0.97 1.04 3ioyB1 VAL 135 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.94 3ioyB1 LYS 136 H -0.07 0.68 -0.04 -0.55 8.42 8.43 3ioyB1 LYS 136 HA 0.03 0.01 0.36 -0.75 4.32 3.97 3ioyB1 LYS 136 HB2 -0.04 0.10 0.20 -0.04 1.87 2.09 3ioyB1 LYS 136 HB3 0.00 -0.09 0.05 -0.04 1.79 1.71 3ioyB1 LYS 136 HG2 0.08 -0.05 0.05 -0.04 1.46 1.49 3ioyB1 LYS 136 HG3 -0.12 0.17 0.09 -0.04 1.46 1.56 3ioyB1 LYS 136 HD2 -0.10 -0.03 -0.13 -0.04 1.69 1.39 3ioyB1 LYS 136 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 3ioyB1 LYS 136 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.02 3ioyB1 LYS 136 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 3ioyB1 ALA 137 H -0.02 0.34 -0.36 -0.55 8.40 7.81 3ioyB1 ALA 137 HA -0.00 0.04 0.54 -0.75 4.34 4.16 3ioyB1 ALA 137 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 3ioyB1 GLY 138 H 0.00 0.55 -0.42 -0.55 8.43 8.02 3ioyB1 GLY 138 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 3ioyB1 GLY 138 HA3 0.00 -0.03 0.54 -0.51 4.01 4.01 3ioyB1 GLU 139 H -0.00 0.36 -0.15 -0.55 8.60 8.27 3ioyB1 GLU 139 HA 0.00 0.11 0.69 -0.75 4.29 4.33 3ioyB1 GLU 139 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.08 3ioyB1 GLU 139 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 3ioyB1 GLU 139 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 3ioyB1 GLU 139 HG3 -0.00 0.07 -0.12 -0.04 2.34 2.25 3ioyB1 GLN 140 H -0.00 0.33 -0.14 -0.55 8.47 8.11 3ioyB1 GLN 140 HA -0.01 0.15 0.71 -0.75 4.36 4.46 3ioyB1 GLN 140 HB2 -0.01 -0.04 -0.17 -0.04 2.15 1.90 3ioyB1 GLN 140 HB3 -0.01 -0.09 -0.21 -0.04 2.02 1.67 3ioyB1 GLN 140 HG2 -0.02 0.10 -0.25 -0.04 2.40 2.19 3ioyB1 GLN 140 HG3 -0.01 0.02 -0.00 -0.04 2.39 2.35 3ioyB1 GLN 140 HE21 -0.02 -0.16 0.05 -0.04 6.97 6.80 3ioyB1 GLN 140 HE22 -0.02 0.57 0.10 -0.04 7.69 8.29 3ioyB1 LYS 141 H -0.01 0.22 0.06 -0.55 8.42 8.13 3ioyB1 LYS 141 HA -0.00 0.18 0.77 -0.75 4.32 4.51 3ioyB1 LYS 141 HB2 -0.00 -0.04 -0.01 -0.04 1.87 1.78 3ioyB1 LYS 141 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 3ioyB1 LYS 141 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 3ioyB1 LYS 141 HG3 0.00 0.02 0.12 -0.04 1.46 1.56 3ioyB1 LYS 141 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 3ioyB1 LYS 141 HD3 0.00 -0.08 0.00 -0.04 1.68 1.56 3ioyB1 LYS 141 HE2 0.01 -0.08 0.04 -0.04 2.99 2.92 3ioyB1 LYS 141 HE3 0.01 -0.02 0.07 -0.04 2.99 3.01 3ioyB1 GLY 142 H -0.00 0.15 0.05 -0.55 8.43 8.07 3ioyB1 GLY 142 HA2 -0.02 0.40 0.49 -0.51 4.01 4.37 3ioyB1 GLY 142 HA3 -0.03 0.02 0.51 -0.51 4.01 4.00 3ioyB1 GLY 143 H -0.03 0.30 0.36 -0.55 8.43 8.51 3ioyB1 GLY 143 HA2 -0.05 0.12 0.53 -0.51 4.01 4.10 3ioyB1 GLY 143 HA3 -0.03 0.02 0.40 -0.51 4.01 3.89 3ioyB1 HIS 144 H 0.01 0.70 0.44 -0.55 8.41 9.02 3ioyB1 HIS 144 HA -0.04 0.29 0.69 -0.75 4.63 4.82 3ioyB1 HIS 144 HB2 -0.08 0.05 -0.23 -0.04 3.26 2.97 3ioyB1 HIS 144 HB3 -0.03 -0.12 -0.06 -0.04 3.20 2.95 3ioyB1 HIS 144 HD2 0.01 -0.08 -0.48 -0.04 6.97 6.37 3ioyB1 HIS 144 HE1 0.01 0.04 0.03 -0.04 7.75 7.79 3ioyB1 VAL 145 H -0.30 0.68 0.25 -0.55 8.24 8.33 3ioyB1 VAL 145 HA 0.03 0.20 0.99 -0.75 4.13 4.60 3ioyB1 VAL 145 HB -0.07 0.03 0.16 -0.04 2.12 2.20 3ioyB1 VAL 145 HG13 0.00 -0.04 -0.14 -0.04 0.97 0.75 3ioyB1 VAL 145 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 3ioyB1 VAL 146 H 0.09 0.69 0.33 -0.55 8.24 8.80 3ioyB1 VAL 146 HA 0.10 0.32 1.03 -0.75 4.13 4.82 3ioyB1 VAL 146 HB 0.08 -0.08 0.10 -0.04 2.12 2.17 3ioyB1 VAL 146 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 3ioyB1 VAL 146 HG23 0.13 0.02 -0.21 -0.04 0.95 0.85 3ioyB1 ASN 147 H 0.02 0.73 0.34 -0.55 8.53 9.07 3ioyB1 ASN 147 HA 0.04 0.16 1.05 -0.75 4.76 5.25 3ioyB1 ASN 147 HB2 -0.01 0.01 0.15 -0.04 2.88 2.98 3ioyB1 ASN 147 HB3 -0.00 0.04 0.03 -0.04 2.79 2.82 3ioyB1 ASN 147 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.89 3ioyB1 ASN 147 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.65 3ioyB1 THR 148 H 0.03 0.66 0.29 -0.55 8.28 8.71 3ioyB1 THR 148 HA 0.02 0.03 0.85 -0.75 4.39 4.54 3ioyB1 THR 148 HB 0.03 0.04 0.26 -0.04 4.32 4.61 3ioyB1 THR 148 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 3ioyB1 ALA 149 H -0.01 0.43 0.19 -0.55 8.40 8.46 3ioyB1 ALA 149 HA -0.07 0.15 0.86 -0.75 4.34 4.53 3ioyB1 ALA 149 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 3ioyB1 SER 150 H -0.01 0.39 0.26 -0.55 8.46 8.55 3ioyB1 SER 150 HA 0.05 0.23 0.70 -0.75 4.49 4.72 3ioyB1 SER 150 HB2 0.07 0.23 -0.45 -0.04 3.95 3.76 3ioyB1 SER 150 HB3 0.03 -0.14 -0.17 -0.04 3.93 3.60 3ioyB1 MET 151 H -0.01 0.64 0.07 -0.55 8.47 8.63 3ioyB1 MET 151 HA 0.15 0.14 0.63 -0.75 4.52 4.68 3ioyB1 MET 151 HB2 -0.23 0.02 0.09 -0.04 2.15 1.99 3ioyB1 MET 151 HB3 -0.29 -0.02 0.06 -0.04 2.03 1.75 3ioyB1 MET 151 HG2 -0.16 0.12 -0.41 -0.04 2.63 2.14 3ioyB1 MET 151 HG3 -0.95 -0.11 -0.06 -0.04 2.56 1.40 3ioyB1 MET 151 HE3 -0.24 -0.02 0.00 -0.04 2.10 1.79 3ioyB1 ALA 152 H 0.09 0.09 -0.34 -0.55 8.40 7.70 3ioyB1 ALA 152 HA 0.14 0.33 0.41 -0.75 4.34 4.46 3ioyB1 ALA 152 HB3 0.22 0.00 0.01 -0.04 1.41 1.60 3ioyB1 ALA 153 H -0.04 0.43 -0.62 -0.55 8.40 7.63 3ioyB1 ALA 153 HA -0.50 0.05 0.33 -0.75 4.34 3.47 3ioyB1 ALA 153 HB3 -0.36 0.01 0.01 -0.04 1.41 1.03 3ioyB1 PHE 154 H 0.02 0.28 -0.42 -0.55 8.34 7.66 3ioyB1 PHE 154 HA -0.17 0.21 0.82 -0.75 4.62 4.72 3ioyB1 PHE 154 HB2 -0.06 0.03 0.08 -0.04 3.15 3.16 3ioyB1 PHE 154 HB3 -0.07 -0.04 -0.05 -0.04 3.06 2.86 3ioyB1 PHE 154 HD2 0.12 -0.02 -0.04 -0.04 7.28 7.30 3ioyB1 PHE 154 HE2 0.12 -0.00 -0.07 -0.04 7.38 7.38 3ioyB1 PHE 154 HZ -0.33 0.01 -0.06 -0.04 7.32 6.89 3ioyB1 LEU 155 H 0.16 0.46 0.12 -0.55 8.37 8.56 3ioyB1 LEU 155 HA 0.14 0.14 0.68 -0.75 4.35 4.56 3ioyB1 LEU 155 HB2 0.07 -0.04 0.08 -0.04 1.64 1.71 3ioyB1 LEU 155 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 3ioyB1 LEU 155 HG 0.04 0.00 -0.10 -0.04 1.64 1.54 3ioyB1 LEU 155 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3ioyB1 LEU 155 HD23 -0.01 0.04 -0.18 -0.04 0.89 0.70 3ioyB1 ALA 156 H 0.18 0.27 0.00 -0.55 8.40 8.31 3ioyB1 ALA 156 HA 0.14 0.12 0.85 -0.75 4.34 4.70 3ioyB1 ALA 156 HB3 0.10 0.04 -0.04 -0.04 1.41 1.47 3ioyB1 ALA 157 H 0.06 0.16 -0.03 -0.55 8.40 8.04 3ioyB1 ALA 157 HA 0.03 0.19 0.71 -0.75 4.34 4.52 3ioyB1 ALA 157 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3ioyB1 GLY 158 H -0.01 0.13 0.11 -0.55 8.43 8.12 3ioyB1 GLY 158 HA2 -0.04 0.07 0.39 -0.51 4.01 3.93 3ioyB1 GLY 158 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 3ioyB1 SER 159 H -0.12 0.16 -0.14 -0.55 8.46 7.82 3ioyB1 SER 159 HA -0.31 0.04 0.80 -0.75 4.49 4.27 3ioyB1 SER 159 HB2 -0.66 0.04 -0.05 -0.04 3.95 3.23 3ioyB1 SER 159 HB3 -1.55 -0.01 -0.17 -0.04 3.93 2.16 3ioyB1 PRO 160 HA -0.35 0.15 0.51 -0.51 4.44 4.24 3ioyB1 PRO 160 HB2 -0.06 -0.13 0.17 -0.04 2.28 2.21 3ioyB1 PRO 160 HB3 -0.19 0.06 0.13 -0.04 2.02 1.99 3ioyB1 PRO 160 HG2 0.03 -0.02 0.15 -0.04 2.03 2.15 3ioyB1 PRO 160 HG3 -0.10 0.04 0.05 -0.04 2.03 1.98 3ioyB1 PRO 160 HD2 0.04 0.12 0.30 -0.04 3.68 4.10 3ioyB1 PRO 160 HD3 0.03 0.15 0.11 -0.04 3.65 3.90 3ioyB1 GLY 161 H -0.19 0.45 0.39 -0.55 8.43 8.53 3ioyB1 GLY 161 HA2 -0.07 0.21 0.24 -0.51 4.01 3.88 3ioyB1 GLY 161 HA3 -0.11 -0.02 0.40 -0.51 4.01 3.77 3ioyB1 ILE 162 H -0.32 0.15 -0.00 -0.55 8.25 7.53 3ioyB1 ILE 162 HA -0.63 0.14 0.54 -0.75 4.18 3.47 3ioyB1 ILE 162 HB -0.43 -0.02 0.03 -0.04 1.89 1.43 3ioyB1 ILE 162 HG12 -2.94 0.05 -0.01 -0.04 1.49 -1.44 3ioyB1 ILE 162 HG13 -0.86 -0.03 -0.01 -0.04 1.21 0.27 3ioyB1 ILE 162 HG23 -0.47 0.03 -0.13 -0.04 0.93 0.32 3ioyB1 ILE 162 HD13 -0.88 0.02 -0.21 -0.04 0.88 -0.23 3ioyB1 TYR 163 H -0.04 0.07 -0.17 -0.55 8.29 7.61 3ioyB1 TYR 163 HA -0.11 0.06 0.43 -0.75 4.56 4.19 3ioyB1 TYR 163 HB2 -0.11 -0.14 0.17 -0.04 3.06 2.94 3ioyB1 TYR 163 HB3 -0.07 0.18 0.13 -0.04 2.98 3.17 3ioyB1 TYR 163 HD2 -0.05 0.11 0.01 -0.04 7.15 7.18 3ioyB1 TYR 163 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 3ioyB1 ASN 164 H 0.08 0.55 -0.18 -0.55 8.53 8.43 3ioyB1 ASN 164 HA 0.10 0.01 0.28 -0.75 4.76 4.40 3ioyB1 ASN 164 HB2 0.02 0.07 0.06 -0.04 2.88 2.99 3ioyB1 ASN 164 HB3 0.10 0.05 -0.04 -0.04 2.79 2.86 3ioyB1 ASN 164 HD21 0.04 -0.10 -0.31 -0.04 7.03 6.62 3ioyB1 ASN 164 HD22 0.01 0.10 -0.21 -0.04 7.74 7.60 3ioyB1 THR 165 H 0.01 0.41 -0.24 -0.55 8.28 7.91 3ioyB1 THR 165 HA 0.03 0.04 0.40 -0.75 4.39 4.11 3ioyB1 THR 165 HB 0.20 0.07 0.23 -0.04 4.32 4.78 3ioyB1 THR 165 HG23 0.25 -0.02 -0.07 -0.04 1.22 1.34 3ioyB1 THR 166 H -0.02 0.54 -0.12 -0.55 8.28 8.13 3ioyB1 THR 166 HA 0.01 -0.01 0.35 -0.75 4.39 3.99 3ioyB1 THR 166 HB -0.08 -0.06 -0.06 -0.04 4.32 4.08 3ioyB1 THR 166 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 3ioyB1 LYS 167 H -0.13 0.44 -0.29 -0.55 8.42 7.88 3ioyB1 LYS 167 HA -0.14 0.10 0.54 -0.75 4.32 4.06 3ioyB1 LYS 167 HB2 -0.12 0.11 -0.13 -0.04 1.87 1.69 3ioyB1 LYS 167 HB3 -0.15 -0.13 -0.12 -0.04 1.79 1.35 3ioyB1 LYS 167 HG2 -0.82 0.23 -0.02 -0.04 1.46 0.81 3ioyB1 LYS 167 HG3 -0.62 -0.12 -0.17 -0.04 1.46 0.50 3ioyB1 LYS 167 HD2 -0.19 -0.10 -0.06 -0.04 1.69 1.30 3ioyB1 LYS 167 HD3 -0.24 0.03 -0.09 -0.04 1.68 1.34 3ioyB1 LYS 167 HE2 -0.43 -0.08 -0.02 -0.04 2.99 2.42 3ioyB1 LYS 167 HE3 -0.59 -0.09 -0.08 -0.04 2.99 2.19 3ioyB1 PHE 168 H 0.27 0.70 0.02 -0.55 8.34 8.78 3ioyB1 PHE 168 HA -0.11 0.09 0.62 -0.75 4.62 4.46 3ioyB1 PHE 168 HB2 -0.03 0.12 0.16 -0.04 3.15 3.36 3ioyB1 PHE 168 HB3 -0.03 -0.05 -0.04 -0.04 3.06 2.89 3ioyB1 PHE 168 HD2 -0.04 0.07 0.04 -0.04 7.28 7.31 3ioyB1 PHE 168 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.15 3ioyB1 PHE 168 HZ 0.04 0.04 -0.22 -0.04 7.32 7.14 3ioyB1 ALA 169 H 0.09 0.46 -0.29 -0.55 8.40 8.11 3ioyB1 ALA 169 HA 0.04 0.01 0.36 -0.75 4.34 4.00 3ioyB1 ALA 169 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3ioyB1 VAL 170 H -0.04 0.53 -0.05 -0.55 8.24 8.13 3ioyB1 VAL 170 HA -0.03 -0.02 0.43 -0.75 4.13 3.75 3ioyB1 VAL 170 HB -0.07 0.05 0.19 -0.04 2.12 2.25 3ioyB1 VAL 170 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.73 3ioyB1 VAL 170 HG23 -0.05 0.05 0.15 -0.04 0.95 1.06 3ioyB1 ARG 171 H -0.09 0.53 -0.24 -0.55 8.46 8.11 3ioyB1 ARG 171 HA -0.07 0.00 0.43 -0.75 4.34 3.95 3ioyB1 ARG 171 HB2 -0.24 -0.08 0.12 -0.04 1.90 1.67 3ioyB1 ARG 171 HB3 -0.25 0.14 0.26 -0.04 1.80 1.91 3ioyB1 ARG 171 HG2 -0.16 0.03 -0.18 -0.04 1.67 1.32 3ioyB1 ARG 171 HG3 -0.04 -0.09 -0.06 -0.04 1.67 1.44 3ioyB1 ARG 171 HD2 -0.07 -0.04 -0.04 -0.04 3.22 3.03 3ioyB1 ARG 171 HD3 -0.39 -0.07 -0.03 -0.04 3.22 2.69 3ioyB1 GLY 172 H -0.03 0.59 -0.11 -0.55 8.43 8.34 3ioyB1 GLY 172 HA2 0.02 0.00 0.39 -0.51 4.01 3.92 3ioyB1 GLY 172 HA3 0.02 0.04 0.29 -0.51 4.01 3.85 3ioyB1 LEU 173 H -0.01 0.64 -0.01 -0.55 8.37 8.44 3ioyB1 LEU 173 HA 0.00 0.00 0.60 -0.75 4.35 4.20 3ioyB1 LEU 173 HB2 -0.01 0.02 0.11 -0.04 1.64 1.71 3ioyB1 LEU 173 HB3 -0.02 0.11 0.14 -0.04 1.64 1.82 3ioyB1 LEU 173 HG -0.01 -0.03 -0.00 -0.04 1.64 1.55 3ioyB1 LEU 173 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.77 3ioyB1 LEU 173 HD23 -0.02 -0.01 -0.26 -0.04 0.89 0.57 3ioyB1 SER 174 H -0.03 0.71 -0.12 -0.55 8.46 8.48 3ioyB1 SER 174 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 3ioyB1 SER 174 HB2 -0.06 0.07 0.12 -0.04 3.95 4.03 3ioyB1 SER 174 HB3 -0.06 -0.02 -0.14 -0.04 3.93 3.67 3ioyB1 GLU 175 H -0.01 0.59 -0.11 -0.55 8.60 8.52 3ioyB1 GLU 175 HA -0.11 0.05 0.37 -0.75 4.29 3.85 3ioyB1 GLU 175 HB2 0.09 0.06 0.16 -0.04 2.09 2.35 3ioyB1 GLU 175 HB3 0.21 -0.04 0.02 -0.04 1.99 2.14 3ioyB1 GLU 175 HG2 -0.05 -0.04 0.00 -0.04 2.34 2.22 3ioyB1 GLU 175 HG3 0.02 0.18 0.07 -0.04 2.34 2.57 3ioyB1 SER 176 H 0.06 0.50 -0.19 -0.55 8.46 8.28 3ioyB1 SER 176 HA 0.16 -0.01 0.34 -0.75 4.49 4.22 3ioyB1 SER 176 HB2 0.03 0.11 0.20 -0.04 3.95 4.25 3ioyB1 SER 176 HB3 0.04 -0.08 0.04 -0.04 3.93 3.89 3ioyB1 LEU 177 H 0.02 0.61 -0.11 -0.55 8.37 8.35 3ioyB1 LEU 177 HA 0.02 -0.04 0.33 -0.75 4.35 3.91 3ioyB1 LEU 177 HB2 -0.00 0.01 0.06 -0.04 1.64 1.66 3ioyB1 LEU 177 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 3ioyB1 LEU 177 HG -0.03 0.05 -0.16 -0.04 1.64 1.46 3ioyB1 LEU 177 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 3ioyB1 LEU 177 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3ioyB1 HIS 178 H 0.00 0.62 -0.17 -0.55 8.41 8.32 3ioyB1 HIS 178 HA -0.18 0.02 0.46 -0.75 4.63 4.17 3ioyB1 HIS 178 HB2 -0.26 0.05 0.12 -0.04 3.26 3.14 3ioyB1 HIS 178 HB3 -0.51 0.11 0.20 -0.04 3.20 2.97 3ioyB1 HIS 178 HD2 -1.25 -0.06 -0.14 -0.04 6.97 5.48 3ioyB1 HIS 178 HE1 -0.10 0.36 0.02 -0.04 7.75 7.98 3ioyB1 TYR 179 H -0.02 0.43 -0.15 -0.55 8.29 8.00 3ioyB1 TYR 179 HA 0.04 0.10 0.43 -0.75 4.56 4.38 3ioyB1 TYR 179 HB2 0.08 0.05 0.13 -0.04 3.06 3.28 3ioyB1 TYR 179 HB3 0.09 -0.07 0.03 -0.04 2.98 2.99 3ioyB1 TYR 179 HD2 0.16 0.05 -0.03 -0.04 7.15 7.29 3ioyB1 TYR 179 HE2 0.17 -0.02 -0.06 -0.04 6.85 6.90 3ioyB1 SER 180 H 0.09 0.49 -0.01 -0.55 8.46 8.48 3ioyB1 SER 180 HA 0.04 0.03 0.55 -0.75 4.49 4.35 3ioyB1 SER 180 HB2 0.05 -0.07 0.06 -0.04 3.95 3.95 3ioyB1 SER 180 HB3 0.05 -0.03 0.08 -0.04 3.93 3.99 3ioyB1 LEU 181 H -0.02 0.73 -0.16 -0.55 8.37 8.36 3ioyB1 LEU 181 HA 0.12 0.06 0.81 -0.75 4.35 4.59 3ioyB1 LEU 181 HB2 -0.08 0.20 0.05 -0.04 1.64 1.78 3ioyB1 LEU 181 HB3 0.01 -0.08 0.10 -0.04 1.64 1.64 3ioyB1 LEU 181 HG 0.01 0.07 -0.02 -0.04 1.64 1.66 3ioyB1 LEU 181 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 3ioyB1 LEU 181 HD23 0.11 -0.03 -0.12 -0.04 0.89 0.82 3ioyB1 LEU 182 H -0.09 0.33 -0.34 -0.55 8.37 7.72 3ioyB1 LEU 182 HA -0.13 0.10 0.31 -0.75 4.35 3.87 3ioyB1 LEU 182 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 3ioyB1 LEU 182 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.50 3ioyB1 LEU 182 HG -0.26 0.34 0.17 -0.04 1.64 1.85 3ioyB1 LEU 182 HD13 0.13 -0.01 0.06 -0.04 0.93 1.07 3ioyB1 LEU 182 HD23 -0.20 -0.01 0.04 -0.04 0.89 0.68 3ioyB1 LYS 183 H -0.19 0.22 -0.39 -0.55 8.42 7.50 3ioyB1 LYS 183 HA -0.15 0.08 0.36 -0.75 4.32 3.85 3ioyB1 LYS 183 HB2 -0.24 -0.04 0.10 -0.04 1.87 1.66 3ioyB1 LYS 183 HB3 -0.23 0.02 0.08 -0.04 1.79 1.61 3ioyB1 LYS 183 HG2 -1.29 0.05 -0.16 -0.04 1.46 0.02 3ioyB1 LYS 183 HG3 -0.82 -0.02 -0.16 -0.04 1.46 0.41 3ioyB1 LYS 183 HD2 -0.52 0.06 0.01 -0.04 1.69 1.20 3ioyB1 LYS 183 HD3 -0.38 -0.06 -0.02 -0.04 1.68 1.17 3ioyB1 LYS 183 HE2 -0.12 -0.08 0.02 -0.04 2.99 2.77 3ioyB1 LYS 183 HE3 -0.18 -0.03 0.03 -0.04 2.99 2.77 3ioyB1 TYR 184 H -0.12 0.48 -0.36 -0.55 8.29 7.74 3ioyB1 TYR 184 HA -0.03 0.16 0.80 -0.75 4.56 4.75 3ioyB1 TYR 184 HB2 -0.04 0.06 0.04 -0.04 3.06 3.08 3ioyB1 TYR 184 HB3 -0.03 -0.01 0.11 -0.04 2.98 3.01 3ioyB1 TYR 184 HD2 -0.03 0.05 -0.00 -0.04 7.15 7.14 3ioyB1 TYR 184 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 3ioyB1 GLU 185 H -0.03 0.35 -0.34 -0.55 8.60 8.03 3ioyB1 GLU 185 HA -0.04 0.10 0.29 -0.75 4.29 3.89 3ioyB1 GLU 185 HB2 0.01 0.05 0.03 -0.04 2.09 2.13 3ioyB1 GLU 185 HB3 -0.01 -0.04 0.19 -0.04 1.99 2.09 3ioyB1 GLU 185 HG2 -0.02 0.13 0.02 -0.04 2.34 2.43 3ioyB1 GLU 185 HG3 -0.00 -0.01 -0.28 -0.04 2.34 2.01 3ioyB1 ILE 186 H 0.01 0.28 -0.33 -0.55 8.25 7.65 3ioyB1 ILE 186 HA -0.05 0.18 0.83 -0.75 4.18 4.38 3ioyB1 ILE 186 HB -0.00 -0.06 -0.01 -0.04 1.89 1.78 3ioyB1 ILE 186 HG12 -0.02 0.05 -0.28 -0.04 1.49 1.20 3ioyB1 ILE 186 HG13 0.03 0.17 -0.37 -0.04 1.21 1.00 3ioyB1 ILE 186 HG23 -0.08 -0.02 -0.36 -0.04 0.93 0.43 3ioyB1 ILE 186 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 3ioyB1 GLY 187 H -0.14 0.59 0.24 -0.55 8.43 8.57 3ioyB1 GLY 187 HA2 -0.28 0.11 0.42 -0.51 4.01 3.76 3ioyB1 GLY 187 HA3 -0.36 0.06 0.34 -0.51 4.01 3.54 3ioyB1 VAL 188 H -0.20 0.31 0.16 -0.55 8.24 7.97 3ioyB1 VAL 188 HA -0.28 0.24 0.99 -0.75 4.13 4.33 3ioyB1 VAL 188 HB -0.01 -0.05 0.08 -0.04 2.12 2.10 3ioyB1 VAL 188 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.74 3ioyB1 VAL 188 HG23 -0.13 0.00 -0.39 -0.04 0.95 0.40 3ioyB1 SER 189 H 0.06 0.58 0.40 -0.55 8.46 8.95 3ioyB1 SER 189 HA -0.03 0.34 1.00 -0.75 4.49 5.05 3ioyB1 SER 189 HB2 0.14 -0.17 -0.02 -0.04 3.95 3.86 3ioyB1 SER 189 HB3 0.03 -0.05 -0.15 -0.04 3.93 3.72 3ioyB1 VAL 190 H -0.15 0.86 0.36 -0.55 8.24 8.77 3ioyB1 VAL 190 HA -0.03 0.25 1.07 -0.75 4.13 4.67 3ioyB1 VAL 190 HB -0.07 0.01 0.06 -0.04 2.12 2.08 3ioyB1 VAL 190 HG13 -0.10 0.01 0.08 -0.04 0.97 0.92 3ioyB1 VAL 190 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 3ioyB1 LEU 191 H -0.00 0.69 0.25 -0.55 8.37 8.76 3ioyB1 LEU 191 HA -0.02 0.10 0.62 -0.75 4.35 4.30 3ioyB1 LEU 191 HB2 0.02 0.05 -0.07 -0.04 1.64 1.60 3ioyB1 LEU 191 HB3 0.02 -0.00 0.09 -0.04 1.64 1.71 3ioyB1 LEU 191 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 3ioyB1 LEU 191 HD13 0.05 0.02 -0.07 -0.04 0.93 0.88 3ioyB1 LEU 191 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 3ioyB1 CYS 192 H -0.02 0.72 0.16 -0.55 8.50 8.81 3ioyB1 CYS 192 HA 0.05 0.11 0.71 -0.75 4.58 4.69 3ioyB1 CYS 192 HB2 0.06 0.01 0.03 -0.04 2.97 3.03 3ioyB1 CYS 192 HB3 0.22 -0.06 -0.25 -0.04 2.97 2.84 3ioyB1 PRO 193 HA 0.05 -0.02 0.60 -0.51 4.44 4.56 3ioyB1 PRO 193 HB2 0.03 0.18 -0.08 -0.04 2.28 2.37 3ioyB1 PRO 193 HB3 0.15 -0.01 -0.01 -0.04 2.02 2.11 3ioyB1 PRO 193 HG2 0.04 0.07 0.03 -0.04 2.03 2.12 3ioyB1 PRO 193 HG3 0.07 0.04 -0.04 -0.04 2.03 2.05 3ioyB1 PRO 193 HD2 0.04 0.12 0.01 -0.04 3.68 3.82 3ioyB1 PRO 193 HD3 0.04 0.19 -0.50 -0.04 3.65 3.34 3ioyB1 GLY 194 H -1.28 0.05 0.08 -0.55 8.43 6.73 3ioyB1 GLY 194 HA2 -0.14 0.12 0.72 -0.51 4.01 4.20 3ioyB1 GLY 194 HA3 -0.22 -0.03 0.41 -0.51 4.01 3.67 3ioyB1 LEU 195 H 0.05 0.11 0.11 -0.55 8.37 8.09 3ioyB1 LEU 195 HA 0.03 0.09 0.32 -0.75 4.35 4.03 3ioyB1 LEU 195 HB2 0.14 -0.02 0.11 -0.04 1.64 1.83 3ioyB1 LEU 195 HB3 0.02 0.07 -0.13 -0.04 1.64 1.56 3ioyB1 LEU 195 HG 0.08 -0.06 -0.01 -0.04 1.64 1.61 3ioyB1 LEU 195 HD13 0.11 0.01 -0.04 -0.04 0.93 0.96 3ioyB1 LEU 195 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 3ioyB1 VAL 196 H 0.04 0.18 0.20 -0.55 8.24 8.11 3ioyB1 VAL 196 HA 0.11 0.16 0.76 -0.75 4.13 4.41 3ioyB1 VAL 196 HB 0.04 -0.01 0.08 -0.04 2.12 2.18 3ioyB1 VAL 196 HG13 0.04 0.04 -0.05 -0.04 0.97 0.96 3ioyB1 VAL 196 HG23 0.10 0.03 -0.08 -0.04 0.95 0.96 3ioyB1 LYS 197 H 0.03 0.56 -0.20 -0.55 8.42 8.25 3ioyB1 LYS 197 HA -0.03 0.09 0.22 -0.75 4.32 3.85 3ioyB1 LYS 197 HB2 0.01 0.18 -0.30 -0.04 1.87 1.72 3ioyB1 LYS 197 HB3 0.00 -0.10 0.01 -0.04 1.79 1.67 3ioyB1 LYS 197 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.39 3ioyB1 LYS 197 HG3 -0.00 0.16 0.11 -0.04 1.46 1.69 3ioyB1 LYS 197 HD2 0.01 -0.10 -0.02 -0.04 1.69 1.53 3ioyB1 LYS 197 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3ioyB1 LYS 197 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 3ioyB1 LYS 197 HE3 0.01 0.28 -0.17 -0.04 2.99 3.07 3ioyB1 HIS 230 HA -0.31 0.01 1.13 -0.75 4.63 4.71 3ioyB1 HIS 230 HB2 -0.11 -0.00 -0.25 -0.04 3.26 2.86 3ioyB1 HIS 230 HB3 -0.13 0.01 0.13 -0.04 3.20 3.17 3ioyB1 HIS 230 HD2 -0.04 0.00 0.01 -0.04 6.97 6.89 3ioyB1 HIS 230 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.68 3ioyB1 GLU 231 H -0.39 0.25 0.16 -0.55 8.60 8.08 3ioyB1 GLU 231 HA 0.07 0.16 0.80 -0.75 4.29 4.56 3ioyB1 GLU 231 HB2 0.09 0.03 0.13 -0.04 2.09 2.29 3ioyB1 GLU 231 HB3 0.10 0.00 0.07 -0.04 1.99 2.12 3ioyB1 GLU 231 HG2 0.07 0.00 0.07 -0.04 2.34 2.44 3ioyB1 GLU 231 HG3 0.32 0.03 -0.21 -0.04 2.34 2.44 3ioyB1 PHE 232 H -0.74 0.10 -0.02 -0.55 8.34 7.12 3ioyB1 PHE 232 HA 0.01 0.27 0.84 -0.75 4.62 4.99 3ioyB1 PHE 232 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.21 3ioyB1 PHE 232 HB3 -0.01 0.03 -0.03 -0.04 3.06 3.01 3ioyB1 PHE 232 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.09 3ioyB1 PHE 232 HE2 -0.07 -0.02 -0.01 -0.04 7.38 7.24 3ioyB1 PHE 232 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.22 3ioyB1 GLY 233 H -0.22 0.02 -0.41 -0.55 8.43 7.27 3ioyB1 GLY 233 HA2 0.05 0.09 0.19 -0.51 4.01 3.83 3ioyB1 GLY 233 HA3 -0.04 0.06 -0.67 -0.51 4.01 2.85 3ioyB1 MET 234 H 0.14 0.61 0.21 -0.55 8.47 8.88 3ioyB1 MET 234 HA -0.01 0.07 0.27 -0.75 4.52 4.10 3ioyB1 MET 234 HB2 -0.25 0.01 0.07 -0.04 2.15 1.94 3ioyB1 MET 234 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.04 3ioyB1 MET 234 HG2 -0.05 0.10 -0.23 -0.04 2.63 2.41 3ioyB1 MET 234 HG3 -0.10 -0.02 0.01 -0.04 2.56 2.41 3ioyB1 MET 234 HE3 -0.46 0.04 -0.00 -0.04 2.10 1.63 3ioyB1 GLU 235 H -0.01 0.15 0.15 -0.55 8.60 8.35 3ioyB1 GLU 235 HA 0.01 0.16 0.52 -0.75 4.29 4.22 3ioyB1 GLU 235 HB2 -0.01 -0.04 0.18 -0.04 2.09 2.18 3ioyB1 GLU 235 HB3 -0.00 -0.08 0.08 -0.04 1.99 1.94 3ioyB1 GLU 235 HG2 0.00 0.06 0.10 -0.04 2.34 2.46 3ioyB1 GLU 235 HG3 -0.00 0.05 0.07 -0.04 2.34 2.41 3ioyB1 PRO 236 HA 0.02 0.06 0.45 -0.51 4.44 4.46 3ioyB1 PRO 236 HB2 0.01 0.06 -0.00 -0.04 2.28 2.30 3ioyB1 PRO 236 HB3 0.02 0.11 -0.05 -0.04 2.02 2.05 3ioyB1 PRO 236 HG2 0.01 0.08 0.03 -0.04 2.03 2.10 3ioyB1 PRO 236 HG3 0.02 -0.01 -0.07 -0.04 2.03 1.93 3ioyB1 PRO 236 HD2 0.00 0.12 0.22 -0.04 3.68 3.99 3ioyB1 PRO 236 HD3 0.01 0.20 0.25 -0.04 3.65 4.07 3ioyB1 ASP 237 H -0.00 0.15 -0.17 -0.55 8.40 7.83 3ioyB1 ASP 237 HA -0.01 0.17 0.42 -0.75 4.63 4.45 3ioyB1 ASP 237 HB2 -0.01 -0.06 0.03 -0.04 2.71 2.63 3ioyB1 ASP 237 HB3 -0.01 0.09 -0.06 -0.04 2.70 2.68 3ioyB1 VAL 238 H -0.01 0.05 -0.30 -0.55 8.24 7.43 3ioyB1 VAL 238 HA -0.02 0.12 0.50 -0.75 4.13 3.99 3ioyB1 VAL 238 HB -0.02 0.04 0.10 -0.04 2.12 2.20 3ioyB1 VAL 238 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.81 3ioyB1 VAL 238 HG23 -0.02 0.00 0.02 -0.04 0.95 0.91 3ioyB1 ILE 239 H 0.00 0.43 -0.16 -0.55 8.25 7.97 3ioyB1 ILE 239 HA 0.02 0.03 0.38 -0.75 4.18 3.85 3ioyB1 ILE 239 HB 0.04 0.08 0.10 -0.04 1.89 2.06 3ioyB1 ILE 239 HG12 0.12 -0.07 -0.07 -0.04 1.49 1.43 3ioyB1 ILE 239 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 3ioyB1 ILE 239 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.78 3ioyB1 ILE 239 HD13 0.12 -0.01 -0.17 -0.04 0.88 0.78 3ioyB1 GLY 240 H 0.00 0.59 -0.25 -0.55 8.43 8.22 3ioyB1 GLY 240 HA2 0.00 -0.01 0.24 -0.51 4.01 3.73 3ioyB1 GLY 240 HA3 -0.01 0.14 0.05 -0.51 4.01 3.68 3ioyB1 ALA 241 H -0.02 0.59 -0.16 -0.55 8.40 8.26 3ioyB1 ALA 241 HA -0.06 0.07 0.43 -0.75 4.34 4.02 3ioyB1 ALA 241 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 3ioyB1 ARG 242 H -0.01 0.53 -0.19 -0.55 8.46 8.24 3ioyB1 ARG 242 HA -0.01 0.03 0.44 -0.75 4.34 4.05 3ioyB1 ARG 242 HB2 0.01 0.05 0.09 -0.04 1.90 2.02 3ioyB1 ARG 242 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.70 3ioyB1 ARG 242 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 3ioyB1 ARG 242 HG3 -0.01 0.09 0.05 -0.04 1.67 1.77 3ioyB1 ARG 242 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 3ioyB1 ARG 242 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 3ioyB1 VAL 243 H -0.00 0.52 -0.25 -0.55 8.24 7.96 3ioyB1 VAL 243 HA -0.00 -0.03 0.36 -0.75 4.13 3.70 3ioyB1 VAL 243 HB 0.00 0.14 0.09 -0.04 2.12 2.31 3ioyB1 VAL 243 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 3ioyB1 VAL 243 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 3ioyB1 ILE 244 H -0.05 0.61 -0.15 -0.55 8.25 8.12 3ioyB1 ILE 244 HA -0.01 0.02 0.37 -0.75 4.18 3.80 3ioyB1 ILE 244 HB -0.14 0.10 0.12 -0.04 1.89 1.93 3ioyB1 ILE 244 HG12 -0.36 0.02 -0.09 -0.04 1.49 1.02 3ioyB1 ILE 244 HG13 -0.09 -0.06 -0.06 -0.04 1.21 0.96 3ioyB1 ILE 244 HG23 -0.45 0.01 -0.17 -0.04 0.93 0.27 3ioyB1 ILE 244 HD13 -0.17 -0.02 -0.29 -0.04 0.88 0.36 3ioyB1 GLU 245 H -0.04 0.40 -0.19 -0.55 8.60 8.23 3ioyB1 GLU 245 HA -0.01 0.05 0.38 -0.75 4.29 3.96 3ioyB1 GLU 245 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 3ioyB1 GLU 245 HB3 -0.01 0.07 0.08 -0.04 1.99 2.10 3ioyB1 GLU 245 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 3ioyB1 GLU 245 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.23 3ioyB1 ALA 246 H -0.01 0.47 -0.24 -0.55 8.40 8.08 3ioyB1 ALA 246 HA 0.01 0.01 0.36 -0.75 4.34 3.97 3ioyB1 ALA 246 HB3 0.00 0.00 0.00 -0.04 1.41 1.38 3ioyB1 MET 247 H -0.06 0.66 -0.15 -0.55 8.47 8.37 3ioyB1 MET 247 HA -0.47 -0.02 0.39 -0.75 4.52 3.66 3ioyB1 MET 247 HB2 0.02 0.21 0.12 -0.04 2.15 2.45 3ioyB1 MET 247 HB3 -0.39 -0.01 -0.07 -0.04 2.03 1.52 3ioyB1 MET 247 HG2 -0.61 -0.08 -0.11 -0.04 2.63 1.79 3ioyB1 MET 247 HG3 -0.14 0.12 -0.06 -0.04 2.56 2.44 3ioyB1 MET 247 HE3 0.02 0.00 -0.13 -0.04 2.10 1.95 3ioyB1 LYS 248 H 0.04 0.41 -0.27 -0.55 8.42 8.03 3ioyB1 LYS 248 HA 0.06 0.05 0.37 -0.75 4.32 4.05 3ioyB1 LYS 248 HB2 0.06 0.14 0.13 -0.04 1.87 2.16 3ioyB1 LYS 248 HB3 0.07 -0.05 0.02 -0.04 1.79 1.78 3ioyB1 LYS 248 HG2 0.22 0.01 0.03 -0.04 1.46 1.67 3ioyB1 LYS 248 HG3 0.32 0.07 0.03 -0.04 1.46 1.84 3ioyB1 LYS 248 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 3ioyB1 LYS 248 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.67 3ioyB1 LYS 248 HE2 0.34 0.05 -0.04 -0.04 2.99 3.29 3ioyB1 LYS 248 HE3 -0.13 -0.07 -0.12 -0.04 2.99 2.63 3ioyB1 ALA 249 H 0.03 0.25 -0.36 -0.55 8.40 7.77 3ioyB1 ALA 249 HA 0.04 0.16 0.81 -0.75 4.34 4.60 3ioyB1 ALA 249 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 3ioyB1 ASN 250 H 0.09 0.44 -0.39 -0.55 8.53 8.12 3ioyB1 ASN 250 HA 0.31 -0.03 0.28 -0.75 4.76 4.56 3ioyB1 ASN 250 HB2 0.08 0.02 0.02 -0.04 2.88 2.95 3ioyB1 ASN 250 HB3 0.08 0.19 0.27 -0.04 2.79 3.29 3ioyB1 ASN 250 HD21 -0.52 -0.03 0.07 -0.04 7.03 6.52 3ioyB1 ASN 250 HD22 -0.13 0.09 0.07 -0.04 7.74 7.72 3ioyB1 ARG 251 H 0.07 0.43 -0.14 -0.55 8.46 8.27 3ioyB1 ARG 251 HA 0.03 0.07 0.50 -0.75 4.34 4.19 3ioyB1 ARG 251 HB2 0.04 0.05 0.01 -0.04 1.90 1.96 3ioyB1 ARG 251 HB3 0.02 -0.10 -0.07 -0.04 1.80 1.61 3ioyB1 ARG 251 HG2 0.01 0.02 -0.10 -0.04 1.67 1.56 3ioyB1 ARG 251 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 3ioyB1 ARG 251 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.11 3ioyB1 ARG 251 HD3 0.07 -0.06 0.01 -0.04 3.22 3.20 3ioyB1 LEU 252 H -0.13 0.11 0.16 -0.55 8.37 7.97 3ioyB1 LEU 252 HA -0.41 0.28 0.41 -0.75 4.35 3.89 3ioyB1 LEU 252 HB2 -0.49 0.10 0.19 -0.04 1.64 1.39 3ioyB1 LEU 252 HB3 -0.49 -0.14 0.12 -0.04 1.64 1.08 3ioyB1 LEU 252 HG -1.35 0.11 0.06 -0.04 1.64 0.42 3ioyB1 LEU 252 HD13 -0.20 -0.02 0.00 -0.04 0.93 0.67 3ioyB1 LEU 252 HD23 -0.51 0.00 -0.07 -0.04 0.89 0.27 3ioyB1 HIS 253 H -0.13 0.10 0.02 -0.55 8.41 7.86 3ioyB1 HIS 253 HA -0.22 0.27 0.96 -0.75 4.63 4.89 3ioyB1 HIS 253 HB2 -0.27 -0.03 0.07 -0.04 3.26 2.99 3ioyB1 HIS 253 HB3 -0.89 -0.03 -0.07 -0.04 3.20 2.17 3ioyB1 HIS 253 HD2 0.09 -0.00 -0.05 -0.04 6.97 6.96 3ioyB1 HIS 253 HE1 0.11 0.03 -0.03 -0.04 7.75 7.81 3ioyB1 ILE 254 H -0.18 0.78 0.18 -0.55 8.25 8.49 3ioyB1 ILE 254 HA -0.07 0.20 0.74 -0.75 4.18 4.30 3ioyB1 ILE 254 HB -0.03 -0.15 0.10 -0.04 1.89 1.76 3ioyB1 ILE 254 HG12 -0.02 0.06 -0.24 -0.04 1.49 1.26 3ioyB1 ILE 254 HG13 -0.04 0.10 -0.37 -0.04 1.21 0.85 3ioyB1 ILE 254 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.62 3ioyB1 ILE 254 HD13 0.00 -0.00 -0.18 -0.04 0.88 0.66 3ioyB1 PHE 255 H 0.02 0.34 -0.11 -0.55 8.34 8.04 3ioyB1 PHE 255 HA 0.08 0.13 0.74 -0.75 4.62 4.82 3ioyB1 PHE 255 HB2 0.04 0.06 0.11 -0.04 3.15 3.31 3ioyB1 PHE 255 HB3 0.04 0.02 0.04 -0.04 3.06 3.13 3ioyB1 PHE 255 HD2 -0.00 0.05 -0.03 -0.04 7.28 7.26 3ioyB1 PHE 255 HE2 -0.21 0.01 -0.06 -0.04 7.38 7.08 3ioyB1 PHE 255 HZ -0.65 0.03 -0.07 -0.04 7.32 6.59 3ioyB1 SER 256 H 0.19 0.25 -0.19 -0.55 8.46 8.17 3ioyB1 SER 256 HA 0.11 0.14 0.26 -0.75 4.49 4.25 3ioyB1 SER 256 HB2 0.12 -0.01 -0.04 -0.04 3.95 3.98 3ioyB1 SER 256 HB3 0.12 0.08 -0.04 -0.04 3.93 4.04 3ioyB1 HIS 257 H 0.38 0.07 -0.35 -0.55 8.41 7.97 3ioyB1 HIS 257 HA 0.08 0.26 0.69 -0.75 4.63 4.90 3ioyB1 HIS 257 HB2 0.23 0.01 0.12 -0.04 3.26 3.58 3ioyB1 HIS 257 HB3 0.11 -0.11 0.04 -0.04 3.20 3.20 3ioyB1 HIS 257 HD2 0.10 0.03 0.06 -0.04 6.97 7.12 3ioyB1 HIS 257 HE1 0.07 0.09 -0.21 -0.04 7.75 7.66 3ioyB1 PRO 258 HA 0.04 0.16 0.59 -0.51 4.44 4.72 3ioyB1 PRO 258 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 3ioyB1 PRO 258 HB3 0.00 0.06 0.11 -0.04 2.02 2.16 3ioyB1 PRO 258 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 3ioyB1 PRO 258 HG3 0.02 0.12 0.05 -0.04 2.03 2.18 3ioyB1 PRO 258 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 3ioyB1 PRO 258 HD3 0.00 0.34 0.25 -0.04 3.65 4.20 3ioyB1 ASP 259 H 0.08 0.04 -0.39 -0.55 8.40 7.59 3ioyB1 ASP 259 HA -0.09 0.08 0.16 -0.75 4.63 4.03 3ioyB1 ASP 259 HB2 -0.53 -0.04 0.03 -0.04 2.71 2.12 3ioyB1 ASP 259 HB3 -0.38 0.04 -0.00 -0.04 2.70 2.31 3ioyB1 HIS 260 H 0.06 0.22 -0.27 -0.55 8.41 7.87 3ioyB1 HIS 260 HA -0.06 0.18 0.53 -0.75 4.63 4.52 3ioyB1 HIS 260 HB2 -0.15 0.10 -0.01 -0.04 3.26 3.17 3ioyB1 HIS 260 HB3 -0.11 -0.02 0.11 -0.04 3.20 3.13 3ioyB1 HIS 260 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.91 3ioyB1 HIS 260 HE1 -0.08 -0.13 0.07 -0.04 7.75 7.56 3ioyB1 LYS 261 H -0.08 0.52 -0.12 -0.55 8.42 8.19 3ioyB1 LYS 261 HA -0.25 0.06 0.20 -0.75 4.32 3.58 3ioyB1 LYS 261 HB2 -0.11 0.10 0.14 -0.04 1.87 1.97 3ioyB1 LYS 261 HB3 -0.08 -0.01 0.13 -0.04 1.79 1.79 3ioyB1 LYS 261 HG2 -0.10 -0.03 -0.17 -0.04 1.46 1.12 3ioyB1 LYS 261 HG3 -0.16 0.01 0.03 -0.04 1.46 1.30 3ioyB1 LYS 261 HD2 -0.06 0.04 0.02 -0.04 1.69 1.65 3ioyB1 LYS 261 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 3ioyB1 LYS 261 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3ioyB1 LYS 261 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 3ioyB1 GLU 262 H -0.08 0.18 -0.08 -0.55 8.60 8.07 3ioyB1 GLU 262 HA -0.07 0.10 0.43 -0.75 4.29 4.00 3ioyB1 GLU 262 HB2 -0.05 0.00 0.09 -0.04 2.09 2.09 3ioyB1 GLU 262 HB3 -0.04 0.03 0.02 -0.04 1.99 1.96 3ioyB1 GLU 262 HG2 -0.05 0.00 0.05 -0.04 2.34 2.30 3ioyB1 GLU 262 HG3 -0.04 0.04 0.02 -0.04 2.34 2.33 3ioyB1 GLU 263 H -0.07 0.11 -0.18 -0.55 8.60 7.92 3ioyB1 GLU 263 HA -0.05 0.04 0.44 -0.75 4.29 3.97 3ioyB1 GLU 263 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.12 3ioyB1 GLU 263 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 3ioyB1 GLU 263 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 3ioyB1 GLU 263 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 3ioyB1 LEU 264 H -0.18 0.65 -0.10 -0.55 8.37 8.19 3ioyB1 LEU 264 HA -0.37 0.01 0.46 -0.75 4.35 3.70 3ioyB1 LEU 264 HB2 -0.41 -0.02 0.05 -0.04 1.64 1.22 3ioyB1 LEU 264 HB3 -0.48 0.11 0.07 -0.04 1.64 1.31 3ioyB1 LEU 264 HG -1.52 -0.00 -0.11 -0.04 1.64 -0.03 3ioyB1 LEU 264 HD13 -0.58 -0.01 -0.01 -0.04 0.93 0.29 3ioyB1 LEU 264 HD23 -0.89 0.00 -0.05 -0.04 0.89 -0.10 3ioyB1 ARG 265 H -0.20 0.57 -0.08 -0.55 8.46 8.19 3ioyB1 ARG 265 HA -0.06 0.02 0.44 -0.75 4.34 3.98 3ioyB1 ARG 265 HB2 -0.07 0.02 0.13 -0.04 1.90 1.95 3ioyB1 ARG 265 HB3 -0.07 0.11 0.21 -0.04 1.80 2.00 3ioyB1 ARG 265 HG2 0.00 -0.02 -0.20 -0.04 1.67 1.41 3ioyB1 ARG 265 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 3ioyB1 ARG 265 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3ioyB1 ARG 265 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 3ioyB1 GLU 266 H -0.08 0.44 -0.23 -0.55 8.60 8.19 3ioyB1 GLU 266 HA 0.00 0.02 0.46 -0.75 4.29 4.01 3ioyB1 GLU 266 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 3ioyB1 GLU 266 HB3 -0.04 0.15 0.19 -0.04 1.99 2.25 3ioyB1 GLU 266 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 3ioyB1 GLU 266 HG3 0.00 -0.00 -0.22 -0.04 2.34 2.08 3ioyB1 VAL 267 H -0.11 0.51 -0.03 -0.55 8.24 8.07 3ioyB1 VAL 267 HA 0.03 -0.01 0.46 -0.75 4.13 3.86 3ioyB1 VAL 267 HB -0.21 0.10 0.18 -0.04 2.12 2.16 3ioyB1 VAL 267 HG13 0.12 0.01 -0.09 -0.04 0.97 0.97 3ioyB1 VAL 267 HG23 -0.02 0.03 0.03 -0.04 0.95 0.96 3ioyB1 PHE 268 H -0.10 0.60 -0.10 -0.55 8.34 8.18 3ioyB1 PHE 268 HA 0.06 0.01 0.44 -0.75 4.62 4.38 3ioyB1 PHE 268 HB2 -0.00 0.14 0.16 -0.04 3.15 3.40 3ioyB1 PHE 268 HB3 0.02 -0.04 -0.01 -0.04 3.06 2.99 3ioyB1 PHE 268 HD2 0.02 -0.03 -0.03 -0.04 7.28 7.20 3ioyB1 PHE 268 HE2 0.05 -0.00 -0.03 -0.04 7.38 7.36 3ioyB1 PHE 268 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 3ioyB1 ASP 269 H 0.13 0.51 -0.14 -0.55 8.40 8.35 3ioyB1 ASP 269 HA 0.09 0.00 0.50 -0.75 4.63 4.47 3ioyB1 ASP 269 HB2 0.05 0.11 0.21 -0.04 2.71 3.03 3ioyB1 ASP 269 HB3 0.05 -0.05 0.03 -0.04 2.70 2.68 3ioyB1 GLU 270 H 0.08 0.56 -0.11 -0.55 8.60 8.58 3ioyB1 GLU 270 HA 0.06 0.01 0.47 -0.75 4.29 4.07 3ioyB1 GLU 270 HB2 0.07 0.12 0.18 -0.04 2.09 2.42 3ioyB1 GLU 270 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 3ioyB1 GLU 270 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 3ioyB1 GLU 270 HG3 0.04 0.19 0.10 -0.04 2.34 2.63 3ioyB1 ILE 271 H 0.14 0.55 -0.08 -0.55 8.25 8.32 3ioyB1 ILE 271 HA 0.10 0.01 0.53 -0.75 4.18 4.06 3ioyB1 ILE 271 HB 0.19 0.09 0.18 -0.04 1.89 2.31 3ioyB1 ILE 271 HG12 0.13 -0.06 0.04 -0.04 1.49 1.56 3ioyB1 ILE 271 HG13 0.16 0.13 0.09 -0.04 1.21 1.55 3ioyB1 ILE 271 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.89 3ioyB1 ILE 271 HD13 0.29 -0.02 -0.03 -0.04 0.88 1.07 3ioyB1 ILE 272 H 0.13 0.60 -0.03 -0.55 8.25 8.40 3ioyB1 ILE 272 HA 0.25 -0.01 0.49 -0.75 4.18 4.16 3ioyB1 ILE 272 HB 0.07 0.11 0.17 -0.04 1.89 2.20 3ioyB1 ILE 272 HG12 0.08 0.16 0.11 -0.04 1.49 1.81 3ioyB1 ILE 272 HG13 0.02 -0.05 0.02 -0.04 1.21 1.17 3ioyB1 ILE 272 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.82 3ioyB1 ILE 272 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 3ioyB1 ALA 273 H 0.09 0.44 -0.28 -0.55 8.40 8.11 3ioyB1 ALA 273 HA 0.06 0.01 0.42 -0.75 4.34 4.08 3ioyB1 ALA 273 HB3 0.05 0.00 0.13 -0.04 1.41 1.55 3ioyB1 GLU 274 H 0.09 0.38 -0.46 -0.55 8.60 8.07 3ioyB1 GLU 274 HA 0.01 0.03 0.56 -0.75 4.29 4.14 3ioyB1 GLU 274 HB2 0.01 0.24 0.15 -0.04 2.09 2.45 3ioyB1 GLU 274 HB3 -0.03 -0.13 0.08 -0.04 1.99 1.87 3ioyB1 GLU 274 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 3ioyB1 GLU 274 HG3 0.04 0.23 0.04 -0.04 2.34 2.60 3ioyB1 TYR 275 H 0.23 0.39 -0.24 -0.55 8.29 8.13 3ioyB1 TYR 275 HA -0.00 -0.05 0.51 -0.75 4.56 4.27 3ioyB1 TYR 275 HB2 0.00 0.28 0.16 -0.04 3.06 3.46 3ioyB1 TYR 275 HB3 -0.01 -0.06 -0.10 -0.04 2.98 2.77 3ioyB1 TYR 275 HD2 0.03 0.07 0.09 -0.04 7.15 7.30 3ioyB1 TYR 275 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.82 3ioyB1 GLN 276 H -0.10 0.12 0.22 -0.55 8.47 8.16 3ioyB1 GLN 276 HA -0.18 0.18 0.77 -0.75 4.36 4.38 3ioyB1 GLN 276 HB2 -1.46 -0.07 0.12 -0.04 2.15 0.69 3ioyB1 GLN 276 HB3 -0.75 -0.02 -0.03 -0.04 2.02 1.18 3ioyB1 GLN 276 HG2 -0.18 0.16 -0.02 -0.04 2.40 2.31 3ioyB1 GLN 276 HG3 -0.20 -0.07 0.00 -0.04 2.39 2.07 3ioyB1 GLN 276 HE21 -0.04 -0.05 -0.04 -0.04 6.97 6.80 3ioyB1 GLN 276 HE22 -0.06 0.33 -0.05 -0.04 7.69 7.87 3ioyB1 ASP 277 H -0.12 0.19 0.07 -0.55 8.40 7.99 3ioyB1 ASP 277 HA -0.01 0.12 0.60 -0.75 4.63 4.58 3ioyB1 ASP 277 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 3ioyB1 ASP 277 HB3 -0.03 -0.03 0.19 -0.04 2.70 2.79 3ioyB1 TYR 278 H -0.00 0.49 0.08 -0.55 8.29 8.30 3ioyB1 TYR 278 HA 0.01 0.05 0.31 -0.75 4.56 4.18 3ioyB1 TYR 278 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 3ioyB1 TYR 278 HB3 0.02 0.09 0.02 -0.04 2.98 3.08 3ioyB1 TYR 278 HD2 0.04 0.02 0.03 -0.04 7.15 7.20 3ioyB1 TYR 278 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 3ioyB1 PRO 279 HA -0.02 0.06 0.51 -0.51 4.44 4.48 3ioyB1 PRO 279 HB2 -0.01 0.08 -0.10 -0.04 2.28 2.22 3ioyB1 PRO 279 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 3ioyB1 PRO 279 HG2 0.03 0.00 0.02 -0.04 2.03 2.04 3ioyB1 PRO 279 HG3 0.04 0.03 0.05 -0.04 2.03 2.12 3ioyB1 PRO 279 HD2 0.26 0.05 0.21 -0.04 3.68 4.16 3ioyB1 PRO 279 HD3 0.13 0.17 0.16 -0.04 3.65 4.06 3ioyB1 LYS 280 H -0.15 0.10 0.13 -0.55 8.42 7.95 3ioyB1 LYS 280 HA -0.35 0.04 0.57 -0.75 4.32 3.83 3ioyB1 LYS 280 HB2 -0.18 -0.02 0.16 -0.04 1.87 1.79 3ioyB1 LYS 280 HB3 -0.27 -0.04 0.05 -0.04 1.79 1.49 3ioyB1 LYS 280 HG2 -1.67 0.03 0.03 -0.04 1.46 -0.18 3ioyB1 LYS 280 HG3 -0.42 0.03 0.09 -0.04 1.46 1.11 3ioyB1 LYS 280 HD2 -0.17 -0.01 0.03 -0.04 1.69 1.51 3ioyB1 LYS 280 HD3 -0.23 -0.08 -0.00 -0.04 1.68 1.33 3ioyB1 LYS 280 HE2 -0.30 0.04 -0.01 -0.04 2.99 2.67 3ioyB1 LYS 280 HE3 -0.13 0.02 0.01 -0.04 2.99 2.85 3ioyB1 ASP 281 H 0.08 0.10 0.21 -0.55 8.40 8.24 3ioyB1 ASP 281 HA 0.01 0.17 0.64 -0.75 4.63 4.69 3ioyB1 ASP 281 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 3ioyB1 ASP 281 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 3ioyB1 PRO 282 HA 0.04 -0.01 0.51 -0.51 4.44 4.47 3ioyB1 PRO 282 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 3ioyB1 PRO 282 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 3ioyB1 PRO 282 HG2 0.01 0.04 0.15 -0.04 2.03 2.18 3ioyB1 PRO 282 HG3 0.00 0.07 0.11 -0.04 2.03 2.16 3ioyB1 PRO 282 HD2 0.01 0.10 0.23 -0.04 3.68 3.99 3ioyB1 PRO 282 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 3ioyB1 GLY 283 H 0.06 0.13 0.22 -0.55 8.43 8.29 3ioyB1 GLY 283 HA2 0.03 -0.01 0.37 -0.51 4.01 3.88 3ioyB1 GLY 283 HA3 0.02 0.25 0.68 -0.51 4.01 4.45 3ioyB1 TYR 284 H 0.18 0.49 -0.16 -0.55 8.29 8.24 3ioyB1 TYR 284 HA 0.03 0.07 0.29 -0.75 4.56 4.19 3ioyB1 TYR 284 HB2 0.03 0.09 0.13 -0.04 3.06 3.27 3ioyB1 TYR 284 HB3 0.02 -0.04 0.11 -0.04 2.98 3.03 3ioyB1 TYR 284 HD2 0.04 -0.02 -0.15 -0.04 7.15 6.97 3ioyB1 TYR 284 HE2 0.05 0.04 -0.05 -0.04 6.85 6.86 3ioyB1 ASP 285 H 0.20 0.07 -0.14 -0.55 8.40 7.98 3ioyB1 ASP 285 HA 0.10 0.12 0.43 -0.75 4.63 4.53 3ioyB1 ASP 285 HB2 0.09 -0.06 0.10 -0.04 2.71 2.80 3ioyB1 ASP 285 HB3 0.07 0.07 -0.01 -0.04 2.70 2.78 3ioyB1 GLN 286 H 0.03 0.07 -0.10 -0.55 8.47 7.92 3ioyB1 GLN 286 HA 0.01 0.07 0.48 -0.75 4.36 4.18 3ioyB1 GLN 286 HB2 -0.01 0.08 0.18 -0.04 2.15 2.35 3ioyB1 GLN 286 HB3 -0.02 0.03 0.02 -0.04 2.02 2.01 3ioyB1 GLN 286 HG2 0.00 0.03 0.05 -0.04 2.40 2.44 3ioyB1 GLN 286 HG3 0.01 -0.09 0.07 -0.04 2.39 2.35 3ioyB1 GLN 286 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 3ioyB1 GLN 286 HE22 -0.02 0.01 0.02 -0.04 7.69 7.65 3ioyB1 ARG 287 H -0.03 0.63 -0.00 -0.55 8.46 8.51 3ioyB1 ARG 287 HA 0.01 0.01 0.38 -0.75 4.34 3.98 3ioyB1 ARG 287 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 3ioyB1 ARG 287 HB3 -0.09 0.05 0.05 -0.04 1.80 1.77 3ioyB1 ARG 287 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.44 3ioyB1 ARG 287 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 3ioyB1 ARG 287 HD2 0.01 0.00 -0.03 -0.04 3.22 3.15 3ioyB1 ARG 287 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.12 3ioyB1 VAL 288 H -0.20 0.61 -0.16 -0.55 8.24 7.94 3ioyB1 VAL 288 HA -0.09 0.02 0.49 -0.75 4.13 3.80 3ioyB1 VAL 288 HB -0.31 0.09 0.13 -0.04 2.12 1.98 3ioyB1 VAL 288 HG13 -0.07 -0.01 -0.02 -0.04 0.97 0.83 3ioyB1 VAL 288 HG23 -0.75 0.01 0.04 -0.04 0.95 0.21 3ioyB1 ALA 289 H -0.01 0.42 -0.18 -0.55 8.40 8.09 3ioyB1 ALA 289 HA 0.03 0.03 0.54 -0.75 4.34 4.18 3ioyB1 ALA 289 HB3 0.04 0.04 0.16 -0.04 1.41 1.61 3ioyB1 PHE 290 H 0.18 0.56 -0.03 -0.55 8.34 8.50 3ioyB1 PHE 290 HA 0.02 0.03 0.54 -0.75 4.62 4.45 3ioyB1 PHE 290 HB2 -0.03 0.02 0.12 -0.04 3.15 3.21 3ioyB1 PHE 290 HB3 -0.01 0.14 0.15 -0.04 3.06 3.30 3ioyB1 PHE 290 HD2 -0.04 0.02 -0.05 -0.04 7.28 7.16 3ioyB1 PHE 290 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.31 3ioyB1 PHE 290 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 3ioyB1 GLU 291 H 0.13 0.54 -0.06 -0.55 8.60 8.66 3ioyB1 GLU 291 HA 0.02 -0.00 0.50 -0.75 4.29 4.05 3ioyB1 GLU 291 HB2 0.02 0.07 0.16 -0.04 2.09 2.29 3ioyB1 GLU 291 HB3 0.03 -0.03 0.04 -0.04 1.99 2.00 3ioyB1 GLU 291 HG2 0.14 0.16 0.10 -0.04 2.34 2.70 3ioyB1 GLU 291 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.32 3ioyB1 LYS 292 H 0.02 0.53 -0.19 -0.55 8.42 8.23 3ioyB1 LYS 292 HA -0.01 0.01 0.49 -0.75 4.32 4.06 3ioyB1 PHE 293 H 0.08 0.37 -0.30 -0.55 8.34 7.92 3ioyB1 PHE 293 HA -0.10 0.02 0.48 -0.75 4.62 4.27 3ioyB1 PHE 293 HB2 -0.14 0.06 0.18 -0.04 3.15 3.20 3ioyB1 PHE 293 HB3 -0.42 0.20 0.26 -0.04 3.06 3.06 3ioyB1 PHE 293 HD2 -0.24 0.01 -0.03 -0.04 7.28 6.98 3ioyB1 PHE 293 HE2 -0.07 0.00 -0.01 -0.04 7.38 7.26 3ioyB1 PHE 293 HZ -0.04 0.01 -0.00 -0.04 7.32 7.24 3ioyB1 ARG 294 H -0.17 0.49 0.07 -0.55 8.46 8.30 3ioyB1 ARG 294 HA -0.23 0.04 0.58 -0.75 4.34 3.97 3ioyB1 ARG 294 HB2 -0.10 -0.02 0.11 -0.04 1.90 1.85 3ioyB1 ARG 294 HB3 -0.21 -0.00 0.12 -0.04 1.80 1.67 3ioyB1 ARG 294 HG2 -0.09 -0.01 0.05 -0.04 1.67 1.57 3ioyB1 ARG 294 HG3 -0.06 0.14 0.13 -0.04 1.67 1.84 3ioyB1 ARG 294 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.02 3ioyB1 ARG 294 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3ioyB1 ALA 295 H -0.06 0.68 -0.17 -0.55 8.40 8.30 3ioyB1 ALA 295 HA 0.06 -0.01 0.47 -0.75 4.34 4.10 3ioyB1 ALA 295 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3ioyB1 ASP 296 H -0.14 0.39 -0.39 -0.55 8.40 7.71 3ioyB1 ASP 296 HA -0.10 -0.00 0.35 -0.75 4.63 4.13 3ioyB1 ASP 296 HB2 -0.28 0.18 0.27 -0.04 2.71 2.84 3ioyB1 ASP 296 HB3 -0.17 -0.06 0.01 -0.04 2.70 2.44 3ioyB1 SER 297 H -0.31 0.43 0.06 -0.55 8.46 8.10 3ioyB1 SER 297 HA -0.14 0.02 0.57 -0.75 4.49 4.18 3ioyB1 SER 297 HB2 -0.30 -0.01 0.15 -0.04 3.95 3.74 3ioyB1 SER 297 HB3 -0.21 0.09 0.23 -0.04 3.93 3.99 3ioyB1 PHE 298 H 0.04 0.66 -0.11 -0.55 8.34 8.37 3ioyB1 PHE 298 HA -0.17 -0.01 0.38 -0.75 4.62 4.07 3ioyB1 PHE 298 HB2 -0.13 0.02 0.13 -0.04 3.15 3.13 3ioyB1 PHE 298 HB3 -0.12 0.06 0.16 -0.04 3.06 3.12 3ioyB1 PHE 298 HD2 -0.21 -0.01 0.05 -0.04 7.28 7.06 3ioyB1 PHE 298 HE2 -0.70 0.01 -0.02 -0.04 7.38 6.63 3ioyB1 PHE 298 HZ -0.17 0.00 -0.03 -0.04 7.32 7.08 3ioyB1 ALA 299 H -0.07 0.77 -0.04 -0.55 8.40 8.51 3ioyB1 ALA 299 HA -0.27 -0.03 0.47 -0.75 4.34 3.75 3ioyB1 ALA 299 HB3 -0.10 0.01 0.13 -0.04 1.41 1.40 3ioyB1 GLU 300 H -0.08 0.53 -0.18 -0.55 8.60 8.32 3ioyB1 GLU 300 HA -0.05 -0.02 0.55 -0.75 4.29 4.02 3ioyB1 GLU 300 HB2 -0.07 -0.04 0.14 -0.04 2.09 2.08 3ioyB1 GLU 300 HB3 -0.07 0.20 0.32 -0.04 1.99 2.40 3ioyB1 GLU 300 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.21 3ioyB1 GLU 300 HG3 -0.03 0.04 -0.23 -0.04 2.34 2.07 3ioyB1 ALA 301 H -0.03 0.58 0.07 -0.55 8.40 8.48 3ioyB1 ALA 301 HA 0.03 0.02 0.51 -0.75 4.34 4.15 3ioyB1 ALA 301 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 3ioyB1 ARG 302 H -0.16 0.50 -0.17 -0.55 8.46 8.07 3ioyB1 ARG 302 HA 0.19 0.05 0.50 -0.75 4.34 4.32 3ioyB1 ARG 302 HB2 -0.21 0.09 0.14 -0.04 1.90 1.88 3ioyB1 ARG 302 HB3 -0.08 -0.07 0.02 -0.04 1.80 1.64 3ioyB1 ARG 302 HG2 -0.41 -0.03 0.02 -0.04 1.67 1.20 3ioyB1 ARG 302 HG3 -0.94 0.25 0.03 -0.04 1.67 0.97 3ioyB1 ARG 302 HD2 -0.17 -0.03 0.00 -0.04 3.22 2.98 3ioyB1 ARG 302 HD3 -0.94 -0.05 -0.03 -0.04 3.22 2.16 3ioyB1 ARG 303 H -0.05 0.55 -0.02 -0.55 8.46 8.39 3ioyB1 ARG 303 HA -0.00 -0.03 0.54 -0.75 4.34 4.09 3ioyB1 ARG 303 HB2 -0.04 0.11 0.22 -0.04 1.90 2.15 3ioyB1 ARG 303 HB3 -0.02 0.04 0.14 -0.04 1.80 1.92 3ioyB1 ARG 303 HG2 -0.01 0.03 0.02 -0.04 1.67 1.68 3ioyB1 ARG 303 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 3ioyB1 ARG 303 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 3ioyB1 ARG 303 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.13 3ioyB1 GLN 304 H 0.01 0.57 -0.07 -0.55 8.47 8.43 3ioyB1 GLN 304 HA 0.01 -0.02 0.42 -0.75 4.36 4.03 3ioyB1 GLN 304 HB2 0.04 0.12 0.11 -0.04 2.15 2.38 3ioyB1 GLN 304 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 3ioyB1 GLN 304 HG2 0.00 0.52 0.12 -0.04 2.40 3.00 3ioyB1 GLN 304 HG3 0.00 -0.10 -0.01 -0.04 2.39 2.24 3ioyB1 GLN 304 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 3ioyB1 GLN 304 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 3ioyB1 SER 305 H 0.10 0.40 -0.16 -0.55 8.46 8.26 3ioyB1 SER 305 HA 0.06 0.01 0.50 -0.75 4.49 4.30 3ioyB1 SER 305 HB2 0.27 -0.01 0.17 -0.04 3.95 4.33 3ioyB1 SER 305 HB3 0.22 0.06 0.21 -0.04 3.93 4.37 3ioyB1 ARG 306 H 0.05 0.28 -0.39 -0.55 8.46 7.86 3ioyB1 ARG 306 HA 0.06 0.12 0.27 -0.75 4.34 4.03 3ioyB1 ARG 306 HB2 0.03 0.10 0.16 -0.04 1.90 2.15 3ioyB1 ARG 306 HB3 0.03 -0.11 0.09 -0.04 1.80 1.77 3ioyB1 ARG 306 HG2 0.05 -0.05 -0.01 -0.04 1.67 1.61 3ioyB1 ARG 306 HG3 0.05 0.21 0.02 -0.04 1.67 1.91 3ioyB1 ARG 306 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 3ioyB1 ARG 306 HD3 0.03 -0.08 -0.02 -0.04 3.22 3.10