============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 26 1.000 -0.248 52.076 44.784 -99.200 -91.000 PHE 27 1.000 1.002 47.273 47.738 -99.200 -91.000 PHE 36 1.000 -2.929 52.991 60.211 -99.200 -91.000 HIS 43 0.900 -5.855 55.864 44.954 -99.200 -91.000 HIS 59 0.900 -1.390 62.803 60.251 -99.200 -91.000 TRP 61 1.040 -11.572 58.301 60.732 -99.200 -91.000 TRP6 61 1.020 -10.791 56.063 60.667 -99.200 -91.000 PHE 81 1.000 -4.871 64.924 41.678 -99.200 -91.000 TRP 82 1.040 -13.010 62.795 41.170 -99.200 -91.000 TRP6 82 1.020 -14.813 61.740 40.059 -99.200 -91.000 HIS 107 0.900 6.743 67.080 47.056 -99.200 -91.000 TYR 120 0.840 12.475 51.799 49.764 -99.200 -91.000 PHE 124 1.000 14.816 55.572 44.915 -99.200 -91.000 PHE 128 1.000 15.106 56.279 38.966 -99.200 -91.000 PHE 145 1.000 2.672 49.141 41.376 -99.200 -91.000 PHE 156 1.000 -17.791 45.227 25.690 -99.200 -91.000 TRP 159 1.040 -19.623 40.046 22.535 -99.200 -91.000 TRP6 159 1.020 -19.839 42.201 21.587 -99.200 -91.000 TYR 175 0.840 -21.421 47.099 23.470 -99.200 -91.000 PHE 178 1.000 -22.045 52.377 28.052 -99.200 -91.000 HIS 187 0.900 -19.049 57.022 31.050 -99.200 -91.000 TYR 197 0.840 -10.577 67.768 31.319 -99.200 -91.000 PHE 203 1.000 -30.806 66.438 27.796 -99.200 -91.000 TYR 206 0.840 -24.676 64.022 41.515 -99.200 -91.000 PHE 228 1.000 -17.042 67.405 38.625 -99.200 -91.000 TYR 240 0.840 -18.001 48.481 46.253 -99.200 -91.000 TYR 242 0.840 -20.552 52.680 41.636 -99.200 -91.000 PHE 243 1.000 -23.122 59.321 39.637 -99.200 -91.000 HIS 244 0.900 -18.763 65.326 42.190 -99.200 -91.000 PHE 267 1.000 -31.358 54.071 30.090 -99.200 -91.000 PHE 278 1.000 -21.486 47.362 28.665 -99.200 -91.000 PHE 289 1.000 1.105 43.707 42.868 -99.200 -91.000 TYR 307 0.840 -1.219 57.893 68.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqcA1 ALA 1 HA -0.05 0.03 0.19 -0.75 4.34 3.75 1iqcA1 ALA 1 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1iqcA1 ASN 2 H 0.02 0.20 0.00 -0.55 8.53 8.21 1iqcA1 ASN 2 HA 0.03 0.22 0.81 -0.75 4.76 5.07 1iqcA1 ASN 2 HB2 0.03 -0.04 0.06 -0.04 2.88 2.89 1iqcA1 ASN 2 HB3 0.04 -0.01 0.16 -0.04 2.79 2.94 1iqcA1 ASN 2 HD21 0.00 -0.02 -0.12 -0.04 7.03 6.85 1iqcA1 ASN 2 HD22 0.01 -0.02 -0.13 -0.04 7.74 7.56 1iqcA1 GLU 3 H 0.07 0.14 -0.08 -0.55 8.60 8.18 1iqcA1 GLU 3 HA 0.19 0.05 0.44 -0.75 4.29 4.22 1iqcA1 GLU 3 HB2 0.17 0.20 0.10 -0.04 2.09 2.52 1iqcA1 GLU 3 HB3 0.39 -0.09 0.11 -0.04 1.99 2.36 1iqcA1 GLU 3 HG2 0.09 0.01 0.05 -0.04 2.34 2.46 1iqcA1 GLU 3 HG3 0.24 0.01 0.03 -0.04 2.34 2.58 1iqcA1 PRO 4 HA 0.12 0.13 0.47 -0.51 4.44 4.66 1iqcA1 PRO 4 HB2 0.17 0.02 0.08 -0.04 2.28 2.51 1iqcA1 PRO 4 HB3 0.12 0.05 0.11 -0.04 2.02 2.26 1iqcA1 PRO 4 HG2 0.35 0.01 0.04 -0.04 2.03 2.39 1iqcA1 PRO 4 HG3 0.16 0.01 0.07 -0.04 2.03 2.24 1iqcA1 PRO 4 HD2 0.35 0.04 0.23 -0.04 3.68 4.26 1iqcA1 PRO 4 HD3 0.16 0.16 0.18 -0.04 3.65 4.11 1iqcA1 ILE 5 H 0.30 0.09 -0.37 -0.55 8.25 7.71 1iqcA1 ILE 5 HA 0.19 0.17 0.81 -0.75 4.18 4.59 1iqcA1 ILE 5 HB 0.51 -0.08 -0.06 -0.04 1.89 2.22 1iqcA1 ILE 5 HG12 0.26 0.08 -0.13 -0.04 1.49 1.66 1iqcA1 ILE 5 HG13 0.37 -0.12 -0.27 -0.04 1.21 1.14 1iqcA1 ILE 5 HG23 0.28 0.06 -0.21 -0.04 0.93 1.02 1iqcA1 ILE 5 HD13 0.25 -0.00 -0.11 -0.04 0.88 0.98 1iqcA1 GLN 6 H 0.12 0.19 -0.25 -0.55 8.47 7.98 1iqcA1 GLN 6 HA 0.06 0.21 0.81 -0.75 4.36 4.69 1iqcA1 GLN 6 HB2 0.05 -0.05 -0.05 -0.04 2.15 2.05 1iqcA1 GLN 6 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 1iqcA1 GLN 6 HG2 0.04 -0.00 -0.09 -0.04 2.40 2.31 1iqcA1 GLN 6 HG3 0.06 0.13 -0.31 -0.04 2.39 2.23 1iqcA1 GLN 6 HE21 0.09 0.09 -0.25 -0.04 6.97 6.86 1iqcA1 GLN 6 HE22 0.09 0.29 -0.56 -0.04 7.69 7.47 1iqcA1 PRO 7 HA 0.03 0.00 0.46 -0.51 4.44 4.42 1iqcA1 PRO 7 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.18 1iqcA1 PRO 7 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1iqcA1 PRO 7 HG2 -0.05 0.07 -0.01 -0.04 2.03 2.00 1iqcA1 PRO 7 HG3 -0.05 0.02 0.02 -0.04 2.03 1.97 1iqcA1 PRO 7 HD2 -0.00 0.10 0.13 -0.04 3.68 3.87 1iqcA1 PRO 7 HD3 -0.00 0.18 0.18 -0.04 3.65 3.97 1iqcA1 ILE 8 H 0.02 0.03 0.19 -0.55 8.25 7.93 1iqcA1 ILE 8 HA 0.00 0.15 0.65 -0.75 4.18 4.24 1iqcA1 ILE 8 HB 0.00 -0.11 0.03 -0.04 1.89 1.77 1iqcA1 ILE 8 HG12 0.01 0.03 -0.05 -0.04 1.49 1.43 1iqcA1 ILE 8 HG13 0.02 0.06 0.02 -0.04 1.21 1.28 1iqcA1 ILE 8 HG23 -0.01 -0.03 -0.31 -0.04 0.93 0.53 1iqcA1 ILE 8 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 1iqcA1 LYS 9 H -0.01 0.21 0.13 -0.55 8.42 8.20 1iqcA1 LYS 9 HA -0.01 0.11 0.97 -0.75 4.32 4.63 1iqcA1 LYS 9 HB2 -0.01 0.04 0.05 -0.04 1.87 1.90 1iqcA1 LYS 9 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 1iqcA1 LYS 9 HG2 -0.01 0.01 -0.26 -0.04 1.46 1.16 1iqcA1 LYS 9 HG3 -0.01 0.07 -0.17 -0.04 1.46 1.31 1iqcA1 LYS 9 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1iqcA1 LYS 9 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1iqcA1 LYS 9 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1iqcA1 LYS 9 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1iqcA1 ALA 10 H -0.01 0.07 0.12 -0.55 8.40 8.03 1iqcA1 ALA 10 HA -0.02 0.07 0.33 -0.75 4.34 3.97 1iqcA1 ALA 10 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1iqcA1 VAL 11 H -0.02 0.20 0.15 -0.55 8.24 8.02 1iqcA1 VAL 11 HA -0.02 0.17 1.00 -0.75 4.13 4.53 1iqcA1 VAL 11 HB -0.04 0.01 0.19 -0.04 2.12 2.24 1iqcA1 VAL 11 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 1iqcA1 VAL 11 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 1iqcA1 THR 12 H -0.02 0.18 0.05 -0.55 8.28 7.95 1iqcA1 THR 12 HA -0.01 0.15 0.69 -0.75 4.39 4.46 1iqcA1 THR 12 HB -0.01 0.04 -0.00 -0.04 4.32 4.30 1iqcA1 THR 12 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 1iqcA1 PRO 13 HA -0.02 0.04 0.32 -0.51 4.44 4.27 1iqcA1 PRO 13 HB2 -0.02 -0.13 -0.21 -0.04 2.28 1.88 1iqcA1 PRO 13 HB3 -0.02 0.04 -0.09 -0.04 2.02 1.91 1iqcA1 PRO 13 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1iqcA1 PRO 13 HG3 -0.01 0.14 0.07 -0.04 2.03 2.19 1iqcA1 PRO 13 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1iqcA1 PRO 13 HD3 -0.01 0.30 0.34 -0.04 3.65 4.24 1iqcA1 GLU 14 H -0.03 0.16 0.14 -0.55 8.60 8.33 1iqcA1 GLU 14 HA -0.02 0.12 0.43 -0.75 4.29 4.07 1iqcA1 GLU 14 HB2 -0.02 0.06 0.14 -0.04 2.09 2.22 1iqcA1 GLU 14 HB3 -0.03 -0.06 0.12 -0.04 1.99 1.98 1iqcA1 GLU 14 HG2 -0.03 -0.02 -0.20 -0.04 2.34 2.05 1iqcA1 GLU 14 HG3 -0.02 0.02 0.08 -0.04 2.34 2.37 1iqcA1 ASN 15 H -0.04 0.08 -0.31 -0.55 8.53 7.71 1iqcA1 ASN 15 HA -0.06 0.23 0.80 -0.75 4.76 4.98 1iqcA1 ASN 15 HB2 -0.08 0.10 -0.09 -0.04 2.88 2.77 1iqcA1 ASN 15 HB3 -0.09 -0.07 0.15 -0.04 2.79 2.74 1iqcA1 ASN 15 HD21 -0.19 0.17 0.08 -0.04 7.03 7.04 1iqcA1 ASN 15 HD22 -0.14 0.03 0.02 -0.04 7.74 7.60 1iqcA1 ALA 16 H -0.04 0.32 -0.02 -0.55 8.40 8.12 1iqcA1 ALA 16 HA -0.03 0.09 0.37 -0.75 4.34 4.01 1iqcA1 ALA 16 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1iqcA1 ASP 17 H -0.07 0.16 -0.11 -0.55 8.40 7.83 1iqcA1 ASP 17 HA -0.07 0.10 0.42 -0.75 4.63 4.32 1iqcA1 ASP 17 HB2 -0.10 0.02 0.04 -0.04 2.71 2.63 1iqcA1 ASP 17 HB3 -0.09 0.07 -0.07 -0.04 2.70 2.56 1iqcA1 MET 18 H -0.12 0.12 -0.35 -0.55 8.47 7.57 1iqcA1 MET 18 HA -0.20 0.07 0.42 -0.75 4.52 4.06 1iqcA1 MET 18 HB2 -0.26 0.02 0.07 -0.04 2.15 1.94 1iqcA1 MET 18 HB3 -0.11 0.13 0.10 -0.04 2.03 2.11 1iqcA1 MET 18 HG2 -0.04 -0.01 -0.12 -0.04 2.63 2.42 1iqcA1 MET 18 HG3 -0.19 -0.01 -0.00 -0.04 2.56 2.32 1iqcA1 MET 18 HE3 -0.27 0.01 -0.05 -0.04 2.10 1.75 1iqcA1 ALA 19 H -0.05 0.49 -0.13 -0.55 8.40 8.16 1iqcA1 ALA 19 HA 0.05 0.04 0.38 -0.75 4.34 4.06 1iqcA1 ALA 19 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1iqcA1 GLU 20 H -0.06 0.40 -0.27 -0.55 8.60 8.12 1iqcA1 GLU 20 HA -0.15 0.06 0.45 -0.75 4.29 3.90 1iqcA1 GLU 20 HB2 -0.07 0.08 0.13 -0.04 2.09 2.19 1iqcA1 GLU 20 HB3 -0.08 0.10 0.10 -0.04 1.99 2.07 1iqcA1 GLU 20 HG2 -0.07 -0.02 0.00 -0.04 2.34 2.22 1iqcA1 GLU 20 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.16 1iqcA1 LEU 21 H -0.09 0.43 -0.22 -0.55 8.37 7.94 1iqcA1 LEU 21 HA -0.02 0.04 0.45 -0.75 4.35 4.07 1iqcA1 LEU 21 HB2 -0.11 0.04 0.06 -0.04 1.64 1.58 1iqcA1 LEU 21 HB3 -0.13 0.13 0.16 -0.04 1.64 1.76 1iqcA1 LEU 21 HG -0.20 -0.03 -0.26 -0.04 1.64 1.11 1iqcA1 LEU 21 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1iqcA1 LEU 21 HD23 -0.81 -0.00 -0.12 -0.04 0.89 -0.09 1iqcA1 GLY 22 H -0.06 0.51 -0.21 -0.55 8.43 8.12 1iqcA1 GLY 22 HA2 0.01 -0.06 0.16 -0.51 4.01 3.62 1iqcA1 GLY 22 HA3 0.05 0.27 0.09 -0.51 4.01 3.90 1iqcA1 LYS 23 H -0.37 0.49 -0.31 -0.55 8.42 7.67 1iqcA1 LYS 23 HA -1.89 0.00 0.39 -0.75 4.32 2.07 1iqcA1 LYS 23 HB2 -1.06 0.07 0.13 -0.04 1.87 0.97 1iqcA1 LYS 23 HB3 -0.49 0.16 0.16 -0.04 1.79 1.58 1iqcA1 LYS 23 HG2 -0.58 -0.03 -0.23 -0.04 1.46 0.58 1iqcA1 LYS 23 HG3 -1.17 -0.03 -0.01 -0.04 1.46 0.20 1iqcA1 LYS 23 HD2 -0.43 -0.01 -0.03 -0.04 1.69 1.18 1iqcA1 LYS 23 HD3 -0.88 0.07 -0.06 -0.04 1.68 0.76 1iqcA1 LYS 23 HE2 -0.81 -0.01 -0.05 -0.04 2.99 2.09 1iqcA1 LYS 23 HE3 -0.38 0.04 -0.01 -0.04 2.99 2.60 1iqcA1 MET 24 H -0.14 0.43 -0.22 -0.55 8.47 7.98 1iqcA1 MET 24 HA 0.01 0.03 0.35 -0.75 4.52 4.16 1iqcA1 MET 24 HB2 0.16 0.10 0.13 -0.04 2.15 2.50 1iqcA1 MET 24 HB3 0.14 -0.05 -0.03 -0.04 2.03 2.05 1iqcA1 MET 24 HG2 -0.07 -0.05 -0.04 -0.04 2.63 2.43 1iqcA1 MET 24 HG3 -0.10 0.21 0.10 -0.04 2.56 2.74 1iqcA1 MET 24 HE3 -0.18 0.01 0.00 -0.04 2.10 1.89 1iqcA1 LEU 25 H 0.06 0.50 -0.18 -0.55 8.37 8.20 1iqcA1 LEU 25 HA 0.11 0.01 0.42 -0.75 4.35 4.14 1iqcA1 LEU 25 HB2 0.06 0.09 0.13 -0.04 1.64 1.89 1iqcA1 LEU 25 HB3 0.04 -0.07 0.01 -0.04 1.64 1.59 1iqcA1 LEU 25 HG 0.05 0.14 0.05 -0.04 1.64 1.84 1iqcA1 LEU 25 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.85 1iqcA1 LEU 25 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.64 1iqcA1 PHE 26 H 0.17 0.63 -0.16 -0.55 8.34 8.42 1iqcA1 PHE 26 HA 0.02 -0.07 0.43 -0.75 4.62 4.25 1iqcA1 PHE 26 HB2 0.10 0.10 0.14 -0.04 3.15 3.44 1iqcA1 PHE 26 HB3 0.00 0.19 0.11 -0.04 3.06 3.33 1iqcA1 PHE 26 HD2 -0.21 0.02 -0.12 -0.04 7.28 6.93 1iqcA1 PHE 26 HE2 -0.11 0.01 -0.04 -0.04 7.38 7.21 1iqcA1 PHE 26 HZ 0.02 0.10 -0.05 -0.04 7.32 7.35 1iqcA1 PHE 27 H 0.37 0.44 -0.42 -0.55 8.34 8.18 1iqcA1 PHE 27 HA 0.06 -0.03 0.77 -0.75 4.62 4.66 1iqcA1 PHE 27 HB2 0.05 0.14 0.08 -0.04 3.15 3.38 1iqcA1 PHE 27 HB3 0.07 -0.03 0.13 -0.04 3.06 3.18 1iqcA1 PHE 27 HD2 0.09 0.17 0.03 -0.04 7.28 7.53 1iqcA1 PHE 27 HE2 0.22 -0.02 -0.02 -0.04 7.38 7.52 1iqcA1 PHE 27 HZ 0.43 -0.02 -0.03 -0.04 7.32 7.66 1iqcA1 ASP 28 H 0.11 0.42 -0.33 -0.55 8.40 8.06 1iqcA1 ASP 28 HA 0.12 0.20 0.70 -0.75 4.63 4.89 1iqcA1 ASP 28 HB2 0.18 0.21 0.11 -0.04 2.71 3.17 1iqcA1 ASP 28 HB3 0.08 -0.05 0.19 -0.04 2.70 2.89 1iqcA1 PRO 29 HA -0.01 0.22 0.00 -0.51 4.44 4.14 1iqcA1 PRO 29 HB2 0.05 -0.01 -0.71 -0.04 2.28 1.57 1iqcA1 PRO 29 HB3 -0.03 0.01 -0.40 -0.04 2.02 1.56 1iqcA1 PRO 29 HG2 0.07 0.05 -0.09 -0.04 2.03 2.03 1iqcA1 PRO 29 HG3 0.06 0.06 -0.01 -0.04 2.03 2.10 1iqcA1 PRO 29 HD2 0.08 0.06 0.21 -0.04 3.68 3.99 1iqcA1 PRO 29 HD3 0.07 0.34 0.19 -0.04 3.65 4.21 1iqcA1 ARG 30 H 0.06 0.11 -0.48 -0.55 8.46 7.61 1iqcA1 ARG 30 HA 0.05 0.14 0.53 -0.75 4.34 4.30 1iqcA1 ARG 30 HB2 0.08 -0.01 -0.04 -0.04 1.90 1.88 1iqcA1 ARG 30 HB3 0.05 0.04 0.06 -0.04 1.80 1.91 1iqcA1 ARG 30 HG2 0.06 0.03 0.01 -0.04 1.67 1.73 1iqcA1 ARG 30 HG3 0.07 -0.03 -0.05 -0.04 1.67 1.63 1iqcA1 ARG 30 HD2 0.07 0.01 -0.02 -0.04 3.22 3.25 1iqcA1 ARG 30 HD3 0.07 -0.02 0.00 -0.04 3.22 3.23 1iqcA1 LEU 31 H 0.02 0.34 -0.40 -0.55 8.37 7.78 1iqcA1 LEU 31 HA 0.00 0.02 0.50 -0.75 4.35 4.12 1iqcA1 LEU 31 HB2 -0.01 0.11 0.07 -0.04 1.64 1.77 1iqcA1 LEU 31 HB3 -0.00 -0.10 0.06 -0.04 1.64 1.55 1iqcA1 LEU 31 HG 0.01 0.10 0.07 -0.04 1.64 1.77 1iqcA1 LEU 31 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.85 1iqcA1 LEU 31 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.77 1iqcA1 SER 32 H 0.02 0.30 -0.38 -0.55 8.46 7.85 1iqcA1 SER 32 HA 0.00 0.14 0.75 -0.75 4.49 4.63 1iqcA1 SER 32 HB2 0.04 0.05 0.26 -0.04 3.95 4.26 1iqcA1 SER 32 HB3 0.01 0.26 0.17 -0.04 3.93 4.33 1iqcA1 LYS 33 H -0.04 0.64 0.15 -0.55 8.42 8.61 1iqcA1 LYS 33 HA -0.02 0.07 0.38 -0.75 4.32 4.00 1iqcA1 LYS 33 HB2 -0.13 0.12 -0.04 -0.04 1.87 1.78 1iqcA1 LYS 33 HB3 -0.31 0.04 0.11 -0.04 1.79 1.59 1iqcA1 LYS 33 HG2 -0.07 0.11 -0.19 -0.04 1.46 1.26 1iqcA1 LYS 33 HG3 -0.05 -0.09 0.07 -0.04 1.46 1.35 1iqcA1 LYS 33 HD2 -0.12 -0.00 0.08 -0.04 1.69 1.61 1iqcA1 LYS 33 HD3 -0.35 0.07 0.05 -0.04 1.68 1.41 1iqcA1 LYS 33 HE2 0.00 0.06 -0.02 -0.04 2.99 2.98 1iqcA1 LYS 33 HE3 -0.02 -0.08 0.02 -0.04 2.99 2.86 1iqcA1 SER 34 H 0.12 0.11 -0.09 -0.55 8.46 8.06 1iqcA1 SER 34 HA 0.09 0.11 0.02 -0.75 4.49 3.96 1iqcA1 SER 34 HB2 0.06 0.04 0.06 -0.04 3.95 4.07 1iqcA1 SER 34 HB3 0.31 0.10 0.10 -0.04 3.93 4.40 1iqcA1 GLY 35 H 0.08 0.18 -0.44 -0.55 8.43 7.71 1iqcA1 GLY 35 HA2 0.07 0.19 0.14 -0.51 4.01 3.90 1iqcA1 GLY 35 HA3 0.07 0.05 0.43 -0.51 4.01 4.05 1iqcA1 PHE 36 H 0.19 -0.14 -0.27 -0.55 8.34 7.57 1iqcA1 PHE 36 HA 0.02 0.24 0.84 -0.75 4.62 4.96 1iqcA1 PHE 36 HB2 -0.01 0.08 -0.19 -0.04 3.15 2.99 1iqcA1 PHE 36 HB3 0.01 -0.06 -0.08 -0.04 3.06 2.89 1iqcA1 PHE 36 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 1iqcA1 PHE 36 HE2 0.10 0.00 -0.01 -0.04 7.38 7.43 1iqcA1 PHE 36 HZ 0.10 -0.00 -0.00 -0.04 7.32 7.37 1iqcA1 ILE 37 H 0.07 0.00 0.08 -0.55 8.25 7.85 1iqcA1 ILE 37 HA -0.19 0.21 0.96 -0.75 4.18 4.40 1iqcA1 ILE 37 HB 0.02 -0.09 0.11 -0.04 1.89 1.89 1iqcA1 ILE 37 HG12 -0.06 0.12 -0.15 -0.04 1.49 1.36 1iqcA1 ILE 37 HG13 0.13 -0.17 -0.25 -0.04 1.21 0.88 1iqcA1 ILE 37 HG23 -0.07 0.01 -0.22 -0.04 0.93 0.60 1iqcA1 ILE 37 HD13 0.07 0.03 -0.20 -0.04 0.88 0.74 1iqcA1 SER 38 H -0.16 0.14 0.09 -0.55 8.46 7.98 1iqcA1 SER 38 HA -0.10 0.28 0.66 -0.75 4.49 4.57 1iqcA1 SER 38 HB2 -0.13 0.12 -0.31 -0.04 3.95 3.59 1iqcA1 SER 38 HB3 -0.06 0.06 -0.52 -0.04 3.93 3.36 1iqcA1 CYS 39 H -0.34 0.40 0.15 -0.55 8.50 8.16 1iqcA1 CYS 39 HA -0.25 0.02 0.40 -0.75 4.58 4.00 1iqcA1 CYS 39 HB2 -2.03 0.16 0.17 -0.04 2.97 1.23 1iqcA1 CYS 39 HB3 -0.97 -0.02 0.05 -0.04 2.97 2.00 1iqcA1 ASN 40 H -0.61 0.36 -0.12 -0.55 8.53 7.61 1iqcA1 ASN 40 HA -0.14 0.26 0.21 -0.75 4.76 4.33 1iqcA1 ASN 40 HB2 -0.82 0.07 0.01 -0.04 2.88 2.10 1iqcA1 ASN 40 HB3 -0.34 0.02 -0.06 -0.04 2.79 2.38 1iqcA1 ASN 40 HD21 0.11 -0.09 -0.00 -0.04 7.03 7.01 1iqcA1 ASN 40 HD22 -0.02 0.07 -0.14 -0.04 7.74 7.62 1iqcA1 SER 41 H -0.22 0.21 -0.58 -0.55 8.46 7.32 1iqcA1 SER 41 HA -0.15 0.06 0.37 -0.75 4.49 4.02 1iqcA1 SER 41 HB2 -0.18 0.14 0.09 -0.04 3.95 3.96 1iqcA1 SER 41 HB3 -0.20 0.05 0.03 -0.04 3.93 3.77 1iqcA1 CYS 42 H -0.20 0.26 -0.25 -0.55 8.50 7.76 1iqcA1 CYS 42 HA -0.22 0.17 0.78 -0.75 4.58 4.57 1iqcA1 CYS 42 HB2 -0.35 0.05 -0.00 -0.04 2.97 2.62 1iqcA1 CYS 42 HB3 -0.36 -0.06 0.07 -0.04 2.97 2.58 1iqcA1 HIS 43 H -0.11 0.26 -0.38 -0.55 8.41 7.65 1iqcA1 HIS 43 HA 0.00 0.25 0.08 -0.75 4.63 4.21 1iqcA1 HIS 43 HB2 0.07 0.00 0.04 -0.04 3.26 3.32 1iqcA1 HIS 43 HB3 0.16 -0.08 0.09 -0.04 3.20 3.33 1iqcA1 HIS 43 HD2 -0.10 -0.02 -0.02 -0.04 6.97 6.78 1iqcA1 HIS 43 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 1iqcA1 ASN 44 H -0.01 0.53 -0.39 -0.55 8.53 8.12 1iqcA1 ASN 44 HA 0.04 0.10 0.50 -0.75 4.76 4.65 1iqcA1 ASN 44 HB2 -0.03 0.22 0.08 -0.04 2.88 3.12 1iqcA1 ASN 44 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.92 1iqcA1 ASN 44 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.96 1iqcA1 ASN 44 HD22 -0.02 0.14 0.04 -0.04 7.74 7.85 1iqcA1 LEU 45 H 0.15 0.27 0.29 -0.55 8.37 8.53 1iqcA1 LEU 45 HA 0.09 -0.01 0.43 -0.75 4.35 4.10 1iqcA1 LEU 45 HB2 0.37 0.02 0.09 -0.04 1.64 2.08 1iqcA1 LEU 45 HB3 0.18 0.04 0.14 -0.04 1.64 1.97 1iqcA1 LEU 45 HG 0.29 0.16 0.13 -0.04 1.64 2.19 1iqcA1 LEU 45 HD13 0.25 -0.00 -0.02 -0.04 0.93 1.13 1iqcA1 LEU 45 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1iqcA1 SER 46 H 0.08 0.06 -0.43 -0.55 8.46 7.63 1iqcA1 SER 46 HA 0.02 0.20 0.70 -0.75 4.49 4.65 1iqcA1 SER 46 HB2 0.06 0.01 -0.00 -0.04 3.95 3.97 1iqcA1 SER 46 HB3 0.04 0.03 0.08 -0.04 3.93 4.03 1iqcA1 MET 47 H 0.03 0.28 -0.17 -0.55 8.47 8.06 1iqcA1 MET 47 HA 0.02 0.22 0.95 -0.75 4.52 4.95 1iqcA1 MET 47 HB2 -0.01 0.06 0.06 -0.04 2.15 2.23 1iqcA1 MET 47 HB3 -0.01 0.07 0.13 -0.04 2.03 2.17 1iqcA1 MET 47 HG2 0.03 -0.17 -0.33 -0.04 2.63 2.11 1iqcA1 MET 47 HG3 0.01 0.04 -0.04 -0.04 2.56 2.53 1iqcA1 MET 47 HE3 0.07 0.01 -0.00 -0.04 2.10 2.14 1iqcA1 GLY 48 H 0.01 0.05 0.01 -0.55 8.43 7.95 1iqcA1 GLY 48 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.71 1iqcA1 GLY 48 HA3 -0.04 0.33 0.91 -0.51 4.01 4.70 1iqcA1 GLY 49 H 0.03 0.45 -0.04 -0.55 8.43 8.32 1iqcA1 GLY 49 HA2 0.11 0.03 -0.17 -0.51 4.01 3.47 1iqcA1 GLY 49 HA3 0.05 -0.06 0.41 -0.51 4.01 3.89 1iqcA1 THR 50 H -0.02 0.21 -0.24 -0.55 8.28 7.68 1iqcA1 THR 50 HA -0.02 0.36 0.82 -0.75 4.39 4.80 1iqcA1 THR 50 HB -0.05 0.11 0.14 -0.04 4.32 4.47 1iqcA1 THR 50 HG23 -0.01 0.04 -0.42 -0.04 1.22 0.79 1iqcA1 ASP 51 H -0.12 0.17 0.19 -0.55 8.40 8.09 1iqcA1 ASP 51 HA -0.10 0.19 0.89 -0.75 4.63 4.86 1iqcA1 ASP 51 HB2 -0.12 -0.01 0.17 -0.04 2.71 2.70 1iqcA1 ASP 51 HB3 -0.16 0.03 0.18 -0.04 2.70 2.71 1iqcA1 ASN 52 H -0.15 0.06 -0.07 -0.55 8.53 7.83 1iqcA1 ASN 52 HA -0.23 0.42 0.39 -0.75 4.76 4.58 1iqcA1 ASN 52 HB2 -0.05 0.03 -0.25 -0.04 2.88 2.57 1iqcA1 ASN 52 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.80 1iqcA1 ASN 52 HD21 -0.69 0.49 0.15 -0.04 7.03 6.94 1iqcA1 ASN 52 HD22 -1.28 0.26 -0.02 -0.04 7.74 6.66 1iqcA1 ILE 53 H -0.08 0.07 -0.20 -0.55 8.25 7.49 1iqcA1 ILE 53 HA -0.01 0.15 0.74 -0.75 4.18 4.30 1iqcA1 ILE 53 HB -0.03 -0.10 0.09 -0.04 1.89 1.81 1iqcA1 ILE 53 HG12 -0.09 0.04 -0.24 -0.04 1.49 1.16 1iqcA1 ILE 53 HG13 -0.08 -0.04 -0.36 -0.04 1.21 0.69 1iqcA1 ILE 53 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.85 1iqcA1 ILE 53 HD13 -0.14 -0.03 0.01 -0.04 0.88 0.67 1iqcA1 THR 54 H -0.01 0.09 0.10 -0.55 8.28 7.91 1iqcA1 THR 54 HA -0.03 0.08 0.34 -0.75 4.39 4.02 1iqcA1 THR 54 HB -0.02 0.11 -0.05 -0.04 4.32 4.32 1iqcA1 THR 54 HG23 -0.00 0.03 0.06 -0.04 1.22 1.26 1iqcA1 THR 55 H -0.03 0.20 -0.07 -0.55 8.28 7.83 1iqcA1 THR 55 HA -0.01 0.18 0.36 -0.75 4.39 4.16 1iqcA1 THR 55 HB -0.01 -0.15 -0.31 -0.04 4.32 3.81 1iqcA1 THR 55 HG23 -0.02 -0.02 -0.54 -0.04 1.22 0.60 1iqcA1 SER 56 H -0.03 0.22 0.10 -0.55 8.46 8.20 1iqcA1 SER 56 HA -0.13 0.09 0.44 -0.75 4.49 4.13 1iqcA1 SER 56 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.85 1iqcA1 SER 56 HB3 -0.12 0.09 -0.03 -0.04 3.93 3.84 1iqcA1 ILE 57 H -0.24 0.12 0.17 -0.55 8.25 7.76 1iqcA1 ILE 57 HA -0.35 0.26 0.61 -0.75 4.18 3.94 1iqcA1 ILE 57 HB -0.48 -0.04 0.17 -0.04 1.89 1.50 1iqcA1 ILE 57 HG12 -1.06 0.05 -0.01 -0.04 1.49 0.42 1iqcA1 ILE 57 HG13 -0.43 -0.01 0.03 -0.04 1.21 0.76 1iqcA1 ILE 57 HG23 -0.96 -0.01 -0.12 -0.04 0.93 -0.19 1iqcA1 ILE 57 HD13 -0.90 -0.01 0.02 -0.04 0.88 -0.04 1iqcA1 GLY 58 H -0.12 0.53 0.21 -0.55 8.43 8.51 1iqcA1 GLY 58 HA2 -0.04 0.09 0.88 -0.51 4.01 4.44 1iqcA1 GLY 58 HA3 -0.00 0.38 0.43 -0.51 4.01 4.31 1iqcA1 HIS 59 H 0.14 0.56 0.07 -0.55 8.41 8.64 1iqcA1 HIS 59 HA 0.06 -0.10 0.39 -0.75 4.63 4.22 1iqcA1 HIS 59 HB2 0.02 0.12 -0.00 -0.04 3.26 3.36 1iqcA1 HIS 59 HB3 0.03 0.08 0.01 -0.04 3.20 3.27 1iqcA1 HIS 59 HD2 0.03 0.00 -0.13 -0.04 6.97 6.83 1iqcA1 HIS 59 HE1 -0.02 0.12 -0.02 -0.04 7.75 7.79 1iqcA1 LYS 60 H -0.36 0.09 0.20 -0.55 8.42 7.81 1iqcA1 LYS 60 HA -0.07 0.02 0.35 -0.75 4.32 3.87 1iqcA1 LYS 60 HB2 -0.00 0.15 -0.18 -0.04 1.87 1.80 1iqcA1 LYS 60 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 1iqcA1 LYS 60 HG2 -0.19 0.06 0.09 -0.04 1.46 1.38 1iqcA1 LYS 60 HG3 -0.77 -0.06 -0.09 -0.04 1.46 0.50 1iqcA1 LYS 60 HD2 0.10 -0.02 -0.06 -0.04 1.69 1.67 1iqcA1 LYS 60 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 1iqcA1 LYS 60 HE2 0.24 -0.05 -0.12 -0.04 2.99 3.02 1iqcA1 LYS 60 HE3 0.11 0.03 -0.06 -0.04 2.99 3.03 1iqcA1 TRP 61 H 0.16 0.28 -0.18 -0.55 7.97 7.69 1iqcA1 TRP 61 HA 0.02 0.02 0.25 -0.75 4.62 4.16 1iqcA1 TRP 61 HB2 0.00 -0.09 -0.24 -0.04 3.23 2.86 1iqcA1 TRP 61 HB3 0.00 0.10 0.19 -0.04 3.23 3.48 1iqcA1 TRP 61 HD1 0.01 -0.01 0.07 -0.04 7.22 7.25 1iqcA1 TRP 61 HE1 0.02 -0.03 0.00 -0.04 10.20 10.15 1iqcA1 TRP 61 HE3 0.05 -0.01 -0.03 -0.04 7.59 7.56 1iqcA1 TRP 61 HZ2 0.03 -0.01 0.00 -0.04 7.44 7.41 1iqcA1 TRP 61 HZ3 0.12 -0.01 -0.02 -0.04 7.13 7.18 1iqcA1 TRP 61 HH2 0.05 -0.01 -0.00 -0.04 7.19 7.20 1iqcA1 GLN 62 H 0.07 0.34 -0.39 -0.55 8.47 7.94 1iqcA1 GLN 62 HA 0.09 0.03 0.46 -0.75 4.36 4.18 1iqcA1 GLN 62 HB2 0.04 -0.03 0.03 -0.04 2.15 2.15 1iqcA1 GLN 62 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.93 1iqcA1 GLN 62 HG2 0.07 -0.08 -0.01 -0.04 2.40 2.34 1iqcA1 GLN 62 HG3 0.09 0.26 -0.03 -0.04 2.39 2.66 1iqcA1 GLN 62 HE21 0.10 0.48 0.21 -0.04 6.97 7.71 1iqcA1 GLN 62 HE22 0.15 0.24 0.01 -0.04 7.69 8.05 1iqcA1 GLN 63 H 0.05 0.10 0.16 -0.55 8.47 8.23 1iqcA1 GLN 63 HA -0.04 0.09 0.57 -0.75 4.36 4.22 1iqcA1 GLN 63 HB2 0.06 0.00 0.09 -0.04 2.15 2.27 1iqcA1 GLN 63 HB3 0.04 -0.06 0.17 -0.04 2.02 2.13 1iqcA1 GLN 63 HG2 0.01 0.13 -0.17 -0.04 2.40 2.32 1iqcA1 GLN 63 HG3 -0.00 -0.00 -0.06 -0.04 2.39 2.29 1iqcA1 GLN 63 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 1iqcA1 GLN 63 HE22 0.01 0.02 -0.06 -0.04 7.69 7.63 1iqcA1 GLY 64 H -0.05 0.56 0.11 -0.55 8.43 8.49 1iqcA1 GLY 64 HA2 -0.01 0.02 0.33 -0.51 4.01 3.85 1iqcA1 GLY 64 HA3 -0.02 -0.04 0.32 -0.51 4.01 3.76 1iqcA1 PRO 65 HA 0.01 0.18 0.62 -0.51 4.44 4.73 1iqcA1 PRO 65 HB2 0.01 -0.04 0.06 -0.04 2.28 2.26 1iqcA1 PRO 65 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1iqcA1 PRO 65 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 1iqcA1 PRO 65 HG3 0.01 -0.00 0.05 -0.04 2.03 2.04 1iqcA1 PRO 65 HD2 0.01 0.07 0.20 -0.04 3.68 3.93 1iqcA1 PRO 65 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 1iqcA1 ILE 66 H 0.02 0.16 -0.03 -0.55 8.25 7.84 1iqcA1 ILE 66 HA -0.04 0.24 0.83 -0.75 4.18 4.45 1iqcA1 ILE 66 HB 0.01 -0.08 -0.33 -0.04 1.89 1.44 1iqcA1 ILE 66 HG12 -0.42 0.12 0.20 -0.04 1.49 1.35 1iqcA1 ILE 66 HG13 -0.19 0.12 0.19 -0.04 1.21 1.29 1iqcA1 ILE 66 HG23 0.19 0.00 -0.16 -0.04 0.93 0.92 1iqcA1 ILE 66 HD13 -0.34 -0.07 0.02 -0.04 0.88 0.45 1iqcA1 ASN 67 H -0.08 0.62 0.30 -0.55 8.53 8.82 1iqcA1 ASN 67 HA 0.05 0.10 0.51 -0.75 4.76 4.66 1iqcA1 ASN 67 HB2 -0.01 0.00 -0.08 -0.04 2.88 2.76 1iqcA1 ASN 67 HB3 0.20 -0.18 0.04 -0.04 2.79 2.81 1iqcA1 ASN 67 HD21 -0.04 0.04 -0.05 -0.04 7.03 6.94 1iqcA1 ASN 67 HD22 -0.01 0.38 0.08 -0.04 7.74 8.14 1iqcA1 ALA 68 H 0.06 0.11 0.15 -0.55 8.40 8.18 1iqcA1 ALA 68 HA 0.23 0.04 0.58 -0.75 4.34 4.43 1iqcA1 ALA 68 HB3 -0.08 -0.02 0.16 -0.04 1.41 1.42 1iqcA1 PRO 69 HA 0.05 0.11 0.49 -0.51 4.44 4.58 1iqcA1 PRO 69 HB2 -0.19 0.10 0.03 -0.04 2.28 2.18 1iqcA1 PRO 69 HB3 -0.43 -0.02 0.08 -0.04 2.02 1.61 1iqcA1 PRO 69 HG2 0.05 0.05 -0.03 -0.04 2.03 2.05 1iqcA1 PRO 69 HG3 -0.10 -0.14 0.05 -0.04 2.03 1.81 1iqcA1 PRO 69 HD2 0.27 0.00 0.25 -0.04 3.68 4.17 1iqcA1 PRO 69 HD3 0.37 0.25 0.27 -0.04 3.65 4.49 1iqcA1 THR 70 H -0.02 0.09 0.12 -0.55 8.28 7.92 1iqcA1 THR 70 HA 0.11 0.43 0.59 -0.75 4.39 4.75 1iqcA1 THR 70 HB -0.01 0.07 0.01 -0.04 4.32 4.35 1iqcA1 THR 70 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 1iqcA1 VAL 71 H 0.03 0.31 0.26 -0.55 8.24 8.29 1iqcA1 VAL 71 HA -0.14 0.09 0.59 -0.75 4.13 3.92 1iqcA1 VAL 71 HB -0.13 -0.07 0.09 -0.04 2.12 1.97 1iqcA1 VAL 71 HG13 -0.36 0.03 0.01 -0.04 0.97 0.60 1iqcA1 VAL 71 HG23 0.02 0.03 -0.00 -0.04 0.95 0.96 1iqcA1 LEU 72 H -0.04 0.07 -0.15 -0.55 8.37 7.70 1iqcA1 LEU 72 HA -0.09 0.22 0.52 -0.75 4.35 4.24 1iqcA1 LEU 72 HB2 -0.04 0.04 -0.00 -0.04 1.64 1.60 1iqcA1 LEU 72 HB3 -0.05 0.01 -0.08 -0.04 1.64 1.48 1iqcA1 LEU 72 HG -0.02 -0.09 -0.16 -0.04 1.64 1.33 1iqcA1 LEU 72 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.75 1iqcA1 LEU 72 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.72 1iqcA1 ASN 73 H -0.09 0.68 0.32 -0.55 8.53 8.89 1iqcA1 ASN 73 HA -0.07 -0.02 0.31 -0.75 4.76 4.23 1iqcA1 ASN 73 HB2 -0.05 0.29 -0.02 -0.04 2.88 3.06 1iqcA1 ASN 73 HB3 -0.04 -0.05 0.15 -0.04 2.79 2.81 1iqcA1 ASN 73 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.84 1iqcA1 ASN 73 HD22 -0.04 0.14 -0.24 -0.04 7.74 7.56 1iqcA1 SER 74 H -0.10 0.55 -0.54 -0.55 8.46 7.82 1iqcA1 SER 74 HA -0.09 0.08 0.30 -0.75 4.49 4.02 1iqcA1 SER 74 HB2 -0.13 -0.12 0.04 -0.04 3.95 3.70 1iqcA1 SER 74 HB3 -0.12 0.19 0.05 -0.04 3.93 4.01 1iqcA1 SER 75 H -0.09 0.12 -0.48 -0.55 8.46 7.47 1iqcA1 SER 75 HA -0.07 -0.02 0.35 -0.75 4.49 3.99 1iqcA1 SER 75 HB2 -0.06 -0.02 0.05 -0.04 3.95 3.89 1iqcA1 SER 75 HB3 -0.08 0.01 -0.03 -0.04 3.93 3.79 1iqcA1 MET 76 H -0.06 0.50 -0.49 -0.55 8.47 7.87 1iqcA1 MET 76 HA -0.04 0.12 0.65 -0.75 4.52 4.49 1iqcA1 MET 76 HB2 -0.04 0.15 0.05 -0.04 2.15 2.27 1iqcA1 MET 76 HB3 -0.02 -0.07 0.10 -0.04 2.03 2.00 1iqcA1 MET 76 HG2 -0.03 -0.01 -0.07 -0.04 2.63 2.49 1iqcA1 MET 76 HG3 -0.04 -0.07 -0.07 -0.04 2.56 2.34 1iqcA1 MET 76 HE3 -0.02 -0.03 -0.03 -0.04 2.10 1.98 1iqcA1 ASN 77 H -0.07 0.37 -0.29 -0.55 8.53 8.00 1iqcA1 ASN 77 HA -0.07 0.16 0.57 -0.75 4.76 4.66 1iqcA1 ASN 77 HB2 -0.09 0.02 0.07 -0.04 2.88 2.85 1iqcA1 ASN 77 HB3 -0.08 0.19 0.14 -0.04 2.79 2.99 1iqcA1 ASN 77 HD21 -0.13 -0.02 0.03 -0.04 7.03 6.87 1iqcA1 ASN 77 HD22 -0.13 -0.06 0.07 -0.04 7.74 7.58 1iqcA1 LEU 78 H -0.10 0.50 0.35 -0.55 8.37 8.57 1iqcA1 LEU 78 HA -0.06 0.07 0.46 -0.75 4.35 4.06 1iqcA1 LEU 78 HB2 -0.09 -0.05 0.10 -0.04 1.64 1.56 1iqcA1 LEU 78 HB3 -0.13 0.05 0.15 -0.04 1.64 1.67 1iqcA1 LEU 78 HG -0.21 0.01 -0.41 -0.04 1.64 0.99 1iqcA1 LEU 78 HD13 -0.46 0.00 -0.22 -0.04 0.93 0.21 1iqcA1 LEU 78 HD23 -0.36 -0.05 -0.15 -0.04 0.89 0.29 1iqcA1 ALA 79 H -0.06 0.25 -0.19 -0.55 8.40 7.85 1iqcA1 ALA 79 HA 0.00 0.20 0.36 -0.75 4.34 4.14 1iqcA1 ALA 79 HB3 0.12 0.03 -0.08 -0.04 1.41 1.44 1iqcA1 GLN 80 H 0.01 0.79 0.13 -0.55 8.47 8.85 1iqcA1 GLN 80 HA -0.11 0.24 0.93 -0.75 4.36 4.67 1iqcA1 GLN 80 HB2 -0.27 -0.09 -0.09 -0.04 2.15 1.66 1iqcA1 GLN 80 HB3 -0.44 -0.03 -0.05 -0.04 2.02 1.46 1iqcA1 GLN 80 HG2 -0.10 0.01 -0.49 -0.04 2.40 1.77 1iqcA1 GLN 80 HG3 -0.17 -0.09 -0.47 -0.04 2.39 1.62 1iqcA1 GLN 80 HE21 -0.10 0.49 -0.04 -0.04 6.97 7.28 1iqcA1 GLN 80 HE22 -0.08 -0.13 -0.24 -0.04 7.69 7.20 1iqcA1 PHE 81 H -0.15 0.19 0.07 -0.55 8.34 7.90 1iqcA1 PHE 81 HA 0.05 0.11 0.37 -0.75 4.62 4.39 1iqcA1 PHE 81 HB2 0.09 0.24 0.57 -0.04 3.15 4.02 1iqcA1 PHE 81 HB3 0.15 -0.11 0.13 -0.04 3.06 3.19 1iqcA1 PHE 81 HD2 0.09 -0.01 -0.04 -0.04 7.28 7.28 1iqcA1 PHE 81 HE2 0.07 0.04 -0.05 -0.04 7.38 7.39 1iqcA1 PHE 81 HZ 0.06 0.05 0.00 -0.04 7.32 7.39 1iqcA1 TRP 82 H 0.55 0.20 0.14 -0.55 7.97 8.31 1iqcA1 TRP 82 HA 0.23 0.17 0.39 -0.75 4.62 4.66 1iqcA1 TRP 82 HB2 0.21 -0.04 0.12 -0.04 3.23 3.48 1iqcA1 TRP 82 HB3 0.36 0.01 0.05 -0.04 3.23 3.61 1iqcA1 TRP 82 HD1 0.17 -0.06 0.08 -0.04 7.22 7.37 1iqcA1 TRP 82 HE1 0.11 0.65 0.11 -0.04 10.20 11.03 1iqcA1 TRP 82 HE3 0.07 -0.01 0.08 -0.04 7.59 7.69 1iqcA1 TRP 82 HZ2 0.08 0.15 -0.18 -0.04 7.44 7.45 1iqcA1 TRP 82 HZ3 0.04 0.04 0.05 -0.04 7.13 7.21 1iqcA1 TRP 82 HH2 0.12 -0.06 -0.10 -0.04 7.19 7.11 1iqcA1 ASP 83 H 0.35 0.02 -0.31 -0.55 8.40 7.92 1iqcA1 ASP 83 HA 0.14 0.20 0.71 -0.75 4.63 4.92 1iqcA1 ASP 83 HB2 -0.01 0.07 -0.15 -0.04 2.71 2.57 1iqcA1 ASP 83 HB3 0.08 -0.06 -0.14 -0.04 2.70 2.54 1iqcA1 GLY 84 H 0.30 0.40 -0.59 -0.55 8.43 8.00 1iqcA1 GLY 84 HA2 0.23 0.16 -0.00 -0.51 4.01 3.89 1iqcA1 GLY 84 HA3 0.37 0.05 0.17 -0.51 4.01 4.08 1iqcA1 ARG 85 H 0.24 -0.07 -0.29 -0.55 8.46 7.77 1iqcA1 ARG 85 HA 0.09 0.17 0.37 -0.75 4.34 4.22 1iqcA1 ARG 85 HB2 0.07 0.02 0.03 -0.04 1.90 1.98 1iqcA1 ARG 85 HB3 0.06 0.01 -0.06 -0.04 1.80 1.76 1iqcA1 ARG 85 HG2 0.16 -0.12 -0.02 -0.04 1.67 1.65 1iqcA1 ARG 85 HG3 0.27 0.02 -0.23 -0.04 1.67 1.69 1iqcA1 ARG 85 HD2 -0.04 0.04 -0.07 -0.04 3.22 3.10 1iqcA1 ARG 85 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.04 1iqcA1 ALA 86 H 0.26 0.37 -0.27 -0.55 8.40 8.21 1iqcA1 ALA 86 HA 0.13 0.14 0.82 -0.75 4.34 4.67 1iqcA1 ALA 86 HB3 0.09 -0.02 -0.08 -0.04 1.41 1.36 1iqcA1 LYS 87 H 0.05 0.11 0.12 -0.55 8.42 8.15 1iqcA1 LYS 87 HA 0.04 0.22 0.42 -0.75 4.32 4.25 1iqcA1 LYS 87 HB2 0.03 0.08 0.09 -0.04 1.87 2.03 1iqcA1 LYS 87 HB3 0.04 0.03 0.12 -0.04 1.79 1.93 1iqcA1 LYS 87 HG2 0.02 -0.17 0.07 -0.04 1.46 1.34 1iqcA1 LYS 87 HG3 0.01 0.02 -0.27 -0.04 1.46 1.18 1iqcA1 LYS 87 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 1iqcA1 LYS 87 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1iqcA1 LYS 87 HE2 0.01 -0.10 -0.02 -0.04 2.99 2.84 1iqcA1 LYS 87 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1iqcA1 ASP 88 H -0.00 0.03 -0.07 -0.55 8.40 7.81 1iqcA1 ASP 88 HA -0.04 0.35 0.44 -0.75 4.63 4.63 1iqcA1 ASP 88 HB2 -0.02 -0.10 0.13 -0.04 2.71 2.68 1iqcA1 ASP 88 HB3 -0.01 0.30 -0.05 -0.04 2.70 2.90 1iqcA1 LEU 89 H -0.05 0.31 0.08 -0.55 8.37 8.16 1iqcA1 LEU 89 HA -0.10 0.09 0.32 -0.75 4.35 3.91 1iqcA1 LEU 89 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 1iqcA1 LEU 89 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 1iqcA1 LEU 89 HG -0.07 0.07 -0.04 -0.04 1.64 1.55 1iqcA1 LEU 89 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 1iqcA1 LEU 89 HD23 -0.11 -0.00 -0.13 -0.04 0.89 0.61 1iqcA1 LYS 90 H -0.02 0.12 -0.18 -0.55 8.42 7.78 1iqcA1 LYS 90 HA -0.00 0.17 0.34 -0.75 4.32 4.07 1iqcA1 LYS 90 HB2 0.00 0.06 0.03 -0.04 1.87 1.92 1iqcA1 LYS 90 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 1iqcA1 LYS 90 HG2 -0.00 -0.00 -0.32 -0.04 1.46 1.09 1iqcA1 LYS 90 HG3 0.00 -0.02 -0.25 -0.04 1.46 1.15 1iqcA1 LYS 90 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1iqcA1 LYS 90 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 1iqcA1 LYS 90 HE2 -0.00 0.09 0.01 -0.04 2.99 3.04 1iqcA1 LYS 90 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1iqcA1 GLU 91 H -0.01 0.06 -0.24 -0.55 8.60 7.87 1iqcA1 GLU 91 HA 0.02 0.07 0.34 -0.75 4.29 3.96 1iqcA1 GLU 91 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1iqcA1 GLU 91 HB3 0.02 -0.04 0.09 -0.04 1.99 2.01 1iqcA1 GLU 91 HG2 0.08 0.05 -0.12 -0.04 2.34 2.30 1iqcA1 GLU 91 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 1iqcA1 GLN 92 H -0.05 0.45 -0.23 -0.55 8.47 8.10 1iqcA1 GLN 92 HA 0.02 0.01 0.34 -0.75 4.36 3.98 1iqcA1 GLN 92 HB2 -0.27 0.01 -0.02 -0.04 2.15 1.82 1iqcA1 GLN 92 HB3 -0.17 0.12 0.07 -0.04 2.02 1.99 1iqcA1 GLN 92 HG2 -1.28 -0.06 -0.06 -0.04 2.40 0.96 1iqcA1 GLN 92 HG3 -0.60 0.00 -0.10 -0.04 2.39 1.65 1iqcA1 GLN 92 HE21 0.06 0.01 -0.10 -0.04 6.97 6.91 1iqcA1 GLN 92 HE22 -0.10 -0.04 -0.06 -0.04 7.69 7.45 1iqcA1 ALA 93 H -0.02 0.51 -0.19 -0.55 8.40 8.15 1iqcA1 ALA 93 HA 0.02 0.02 0.32 -0.75 4.34 3.94 1iqcA1 ALA 93 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1iqcA1 ALA 94 H 0.03 0.35 -0.43 -0.55 8.40 7.81 1iqcA1 ALA 94 HA -0.04 0.00 0.43 -0.75 4.34 3.98 1iqcA1 ALA 94 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1iqcA1 GLY 95 H 0.16 0.52 -0.25 -0.55 8.43 8.31 1iqcA1 GLY 95 HA2 0.15 0.01 0.32 -0.51 4.01 3.98 1iqcA1 GLY 95 HA3 0.24 0.09 0.30 -0.51 4.01 4.13 1iqcA1 PRO 96 HA 0.08 -0.00 0.46 -0.51 4.44 4.47 1iqcA1 PRO 96 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 1iqcA1 PRO 96 HB3 0.12 0.04 0.07 -0.04 2.02 2.21 1iqcA1 PRO 96 HG2 0.06 0.07 0.04 -0.04 2.03 2.16 1iqcA1 PRO 96 HG3 0.08 0.06 0.02 -0.04 2.03 2.15 1iqcA1 PRO 96 HD2 0.14 0.20 -0.05 -0.04 3.68 3.93 1iqcA1 PRO 96 HD3 0.24 0.11 0.11 -0.04 3.65 4.06 1iqcA1 ILE 97 H 0.08 0.31 -0.34 -0.55 8.25 7.74 1iqcA1 ILE 97 HA 0.04 0.06 0.27 -0.75 4.18 3.79 1iqcA1 ILE 97 HB 0.15 0.09 -0.02 -0.04 1.89 2.07 1iqcA1 ILE 97 HG12 0.02 0.01 -0.02 -0.04 1.49 1.46 1iqcA1 ILE 97 HG13 0.04 0.10 0.03 -0.04 1.21 1.34 1iqcA1 ILE 97 HG23 0.10 0.01 -0.23 -0.04 0.93 0.76 1iqcA1 ILE 97 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1iqcA1 ALA 98 H 0.11 0.38 -0.33 -0.55 8.40 8.02 1iqcA1 ALA 98 HA -0.02 0.38 0.64 -0.75 4.34 4.59 1iqcA1 ALA 98 HB3 -0.15 -0.04 0.07 -0.04 1.41 1.25 1iqcA1 ASN 99 H 0.03 0.28 -0.26 -0.55 8.53 8.03 1iqcA1 ASN 99 HA -0.00 0.16 0.63 -0.75 4.76 4.79 1iqcA1 ASN 99 HB2 0.04 0.19 0.00 -0.04 2.88 3.07 1iqcA1 ASN 99 HB3 0.03 -0.12 0.24 -0.04 2.79 2.91 1iqcA1 ASN 99 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.95 1iqcA1 ASN 99 HD22 0.02 0.00 -0.09 -0.04 7.74 7.63 1iqcA1 PRO 100 HA -0.02 0.08 0.41 -0.51 4.44 4.39 1iqcA1 PRO 100 HB2 0.00 0.05 0.02 -0.04 2.28 2.32 1iqcA1 PRO 100 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1iqcA1 PRO 100 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.03 1iqcA1 PRO 100 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1iqcA1 PRO 100 HD2 -0.01 0.02 0.29 -0.04 3.68 3.94 1iqcA1 PRO 100 HD3 -0.02 0.32 0.31 -0.04 3.65 4.22 1iqcA1 LYS 101 H 0.01 0.02 -0.42 -0.55 8.42 7.48 1iqcA1 LYS 101 HA 0.04 0.21 0.60 -0.75 4.32 4.41 1iqcA1 LYS 101 HB2 0.01 -0.06 -0.04 -0.04 1.87 1.73 1iqcA1 LYS 101 HB3 0.01 0.05 0.01 -0.04 1.79 1.83 1iqcA1 LYS 101 HG2 0.02 0.07 -0.07 -0.04 1.46 1.43 1iqcA1 LYS 101 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.33 1iqcA1 LYS 101 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.59 1iqcA1 LYS 101 HD3 0.01 0.08 -0.03 -0.04 1.68 1.70 1iqcA1 LYS 101 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1iqcA1 LYS 101 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1iqcA1 GLU 102 H 0.02 0.37 -0.34 -0.55 8.60 8.11 1iqcA1 GLU 102 HA 0.01 0.21 0.92 -0.75 4.29 4.68 1iqcA1 GLU 102 HB2 0.03 -0.02 0.29 -0.04 2.09 2.35 1iqcA1 GLU 102 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1iqcA1 GLU 102 HG2 0.02 0.14 -0.28 -0.04 2.34 2.18 1iqcA1 GLU 102 HG3 0.02 -0.12 -0.20 -0.04 2.34 2.00 1iqcA1 MET 103 H 0.02 0.31 0.19 -0.55 8.47 8.45 1iqcA1 MET 103 HA 0.03 0.02 0.53 -0.75 4.52 4.35 1iqcA1 MET 103 HB2 0.01 0.22 0.09 -0.04 2.15 2.43 1iqcA1 MET 103 HB3 0.00 -0.05 0.05 -0.04 2.03 1.99 1iqcA1 MET 103 HG2 -0.01 0.01 -0.19 -0.04 2.63 2.40 1iqcA1 MET 103 HG3 0.00 -0.05 -0.14 -0.04 2.56 2.33 1iqcA1 MET 103 HE3 -0.06 0.01 -0.26 -0.04 2.10 1.76 1iqcA1 ALA 104 H -0.01 0.42 -0.16 -0.55 8.40 8.10 1iqcA1 ALA 104 HA -0.05 0.01 -0.10 -0.75 4.34 3.44 1iqcA1 ALA 104 HB3 -0.22 0.05 -0.02 -0.04 1.41 1.18 1iqcA1 SER 105 H -0.03 0.37 -0.17 -0.55 8.46 8.09 1iqcA1 SER 105 HA -0.05 0.14 0.81 -0.75 4.49 4.63 1iqcA1 SER 105 HB2 -0.02 -0.09 -0.06 -0.04 3.95 3.74 1iqcA1 SER 105 HB3 0.01 0.20 0.13 -0.04 3.93 4.22 1iqcA1 THR 106 H -0.00 0.19 0.20 -0.55 8.28 8.11 1iqcA1 THR 106 HA -0.07 0.26 0.74 -0.75 4.39 4.56 1iqcA1 THR 106 HB -0.06 -0.04 0.16 -0.04 4.32 4.34 1iqcA1 THR 106 HG23 -0.04 0.07 -0.17 -0.04 1.22 1.04 1iqcA1 HIS 107 H -0.11 0.24 0.15 -0.55 8.41 8.14 1iqcA1 HIS 107 HA -0.01 0.13 0.43 -0.75 4.63 4.42 1iqcA1 HIS 107 HB2 -0.01 0.00 0.14 -0.04 3.26 3.35 1iqcA1 HIS 107 HB3 -0.01 -0.06 0.07 -0.04 3.20 3.15 1iqcA1 HIS 107 HD2 -0.00 -0.02 -0.14 -0.04 6.97 6.76 1iqcA1 HIS 107 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1iqcA1 GLU 108 H 0.04 0.10 -0.12 -0.55 8.60 8.08 1iqcA1 GLU 108 HA 0.02 0.08 0.41 -0.75 4.29 4.04 1iqcA1 GLU 108 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 1iqcA1 GLU 108 HB3 -0.00 0.08 0.02 -0.04 1.99 2.04 1iqcA1 GLU 108 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 1iqcA1 GLU 108 HG3 0.01 0.00 0.04 -0.04 2.34 2.36 1iqcA1 ILE 109 H 0.01 0.05 -0.21 -0.55 8.25 7.55 1iqcA1 ILE 109 HA -0.01 0.09 0.45 -0.75 4.18 3.96 1iqcA1 ILE 109 HB -0.00 -0.06 0.14 -0.04 1.89 1.93 1iqcA1 ILE 109 HG12 -0.01 0.05 0.01 -0.04 1.49 1.51 1iqcA1 ILE 109 HG13 -0.01 -0.15 0.03 -0.04 1.21 1.04 1iqcA1 ILE 109 HG23 -0.00 0.05 -0.11 -0.04 0.93 0.82 1iqcA1 ILE 109 HD13 -0.02 0.03 0.00 -0.04 0.88 0.85 1iqcA1 ALA 110 H 0.02 0.49 -0.07 -0.55 8.40 8.29 1iqcA1 ALA 110 HA -0.01 0.14 0.39 -0.75 4.34 4.11 1iqcA1 ALA 110 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1iqcA1 GLU 111 H -0.02 0.42 -0.31 -0.55 8.60 8.14 1iqcA1 GLU 111 HA -0.11 -0.04 0.31 -0.75 4.29 3.70 1iqcA1 GLU 111 HB2 -0.04 0.18 0.18 -0.04 2.09 2.37 1iqcA1 GLU 111 HB3 -0.08 0.07 0.00 -0.04 1.99 1.95 1iqcA1 GLU 111 HG2 -0.08 -0.17 -0.16 -0.04 2.34 1.89 1iqcA1 GLU 111 HG3 -0.03 0.24 0.09 -0.04 2.34 2.60 1iqcA1 LYS 112 H -0.03 0.42 -0.11 -0.55 8.42 8.14 1iqcA1 LYS 112 HA -0.04 -0.01 0.42 -0.75 4.32 3.94 1iqcA1 LYS 112 HB2 -0.02 0.10 0.21 -0.04 1.87 2.12 1iqcA1 LYS 112 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 1iqcA1 LYS 112 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1iqcA1 LYS 112 HG3 -0.02 0.12 0.10 -0.04 1.46 1.61 1iqcA1 LYS 112 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1iqcA1 LYS 112 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 1iqcA1 LYS 112 HE2 -0.01 -0.04 -0.30 -0.04 2.99 2.60 1iqcA1 LYS 112 HE3 -0.01 0.06 0.02 -0.04 2.99 3.02 1iqcA1 VAL 113 H -0.03 0.63 -0.11 -0.55 8.24 8.18 1iqcA1 VAL 113 HA 0.00 0.03 0.43 -0.75 4.13 3.83 1iqcA1 VAL 113 HB -0.02 0.04 0.15 -0.04 2.12 2.25 1iqcA1 VAL 113 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 1iqcA1 VAL 113 HG23 0.00 0.09 0.01 -0.04 0.95 1.01 1iqcA1 VAL 114 H -0.08 0.58 -0.06 -0.55 8.24 8.13 1iqcA1 VAL 114 HA -0.08 0.03 0.38 -0.75 4.13 3.71 1iqcA1 VAL 114 HB -0.26 0.02 0.08 -0.04 2.12 1.92 1iqcA1 VAL 114 HG13 -0.57 -0.02 -0.12 -0.04 0.97 0.21 1iqcA1 VAL 114 HG23 -0.19 0.05 0.01 -0.04 0.95 0.78 1iqcA1 ALA 115 H -0.13 0.64 -0.12 -0.55 8.40 8.25 1iqcA1 ALA 115 HA -0.14 0.00 0.39 -0.75 4.34 3.85 1iqcA1 ALA 115 HB3 -0.12 -0.02 0.11 -0.04 1.41 1.34 1iqcA1 SER 116 H -0.01 0.42 -0.51 -0.55 8.46 7.81 1iqcA1 SER 116 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 1iqcA1 SER 116 HB2 0.01 -0.20 -0.19 -0.04 3.95 3.53 1iqcA1 SER 116 HB3 0.00 0.23 0.08 -0.04 3.93 4.20 1iqcA1 MET 117 H 0.07 0.42 -0.40 -0.55 8.47 8.02 1iqcA1 MET 117 HA 0.05 0.20 0.90 -0.75 4.52 4.90 1iqcA1 MET 117 HB2 0.27 0.10 0.18 -0.04 2.15 2.66 1iqcA1 MET 117 HB3 0.07 -0.15 0.02 -0.04 2.03 1.93 1iqcA1 MET 117 HG2 0.06 0.15 -0.04 -0.04 2.63 2.75 1iqcA1 MET 117 HG3 0.09 -0.01 -0.12 -0.04 2.56 2.48 1iqcA1 MET 117 HE3 0.16 -0.01 -0.08 -0.04 2.10 2.13 1iqcA1 PRO 118 HA 0.04 0.09 0.40 -0.51 4.44 4.45 1iqcA1 PRO 118 HB2 0.01 -0.01 0.08 -0.04 2.28 2.33 1iqcA1 PRO 118 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 1iqcA1 PRO 118 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1iqcA1 PRO 118 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 1iqcA1 PRO 118 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 1iqcA1 PRO 118 HD3 0.03 0.48 0.38 -0.04 3.65 4.50 1iqcA1 GLN 119 H 0.01 0.17 -0.18 -0.55 8.47 7.93 1iqcA1 GLN 119 HA 0.00 0.06 0.38 -0.75 4.36 4.05 1iqcA1 GLN 119 HB2 -0.13 0.03 0.03 -0.04 2.15 2.04 1iqcA1 GLN 119 HB3 -0.10 0.04 0.02 -0.04 2.02 1.95 1iqcA1 GLN 119 HG2 -0.06 0.05 0.03 -0.04 2.40 2.39 1iqcA1 GLN 119 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.34 1iqcA1 GLN 119 HE21 -0.01 0.06 0.04 -0.04 6.97 7.02 1iqcA1 GLN 119 HE22 -0.02 0.00 0.03 -0.04 7.69 7.67 1iqcA1 TYR 120 H 0.13 0.25 -0.27 -0.55 8.29 7.85 1iqcA1 TYR 120 HA 0.16 0.04 0.54 -0.75 4.56 4.54 1iqcA1 TYR 120 HB2 0.05 0.23 0.22 -0.04 3.06 3.51 1iqcA1 TYR 120 HB3 0.11 -0.03 -0.06 -0.04 2.98 2.96 1iqcA1 TYR 120 HD2 0.14 0.02 0.06 -0.04 7.15 7.32 1iqcA1 TYR 120 HE2 0.06 0.01 -0.04 -0.04 6.85 6.85 1iqcA1 ARG 121 H 0.14 0.59 0.02 -0.55 8.46 8.66 1iqcA1 ARG 121 HA 0.05 0.08 0.36 -0.75 4.34 4.08 1iqcA1 ARG 121 HB2 0.05 0.04 0.15 -0.04 1.90 2.10 1iqcA1 ARG 121 HB3 0.04 -0.08 0.03 -0.04 1.80 1.75 1iqcA1 ARG 121 HG2 -0.05 -0.06 0.09 -0.04 1.67 1.60 1iqcA1 ARG 121 HG3 0.02 0.16 -0.11 -0.04 1.67 1.69 1iqcA1 ARG 121 HD2 -0.01 -0.10 -0.01 -0.04 3.22 3.06 1iqcA1 ARG 121 HD3 -0.02 0.15 0.03 -0.04 3.22 3.34 1iqcA1 GLU 122 H 0.11 0.60 -0.30 -0.55 8.60 8.46 1iqcA1 GLU 122 HA 0.08 -0.01 0.37 -0.75 4.29 3.98 1iqcA1 GLU 122 HB2 0.05 0.18 0.12 -0.04 2.09 2.40 1iqcA1 GLU 122 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 1iqcA1 GLU 122 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 1iqcA1 GLU 122 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 1iqcA1 ARG 123 H 0.18 0.40 -0.20 -0.55 8.46 8.29 1iqcA1 ARG 123 HA 0.06 0.01 0.46 -0.75 4.34 4.11 1iqcA1 ARG 123 HB2 0.25 0.13 0.22 -0.04 1.90 2.46 1iqcA1 ARG 123 HB3 0.05 -0.07 -0.02 -0.04 1.80 1.72 1iqcA1 ARG 123 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 1iqcA1 ARG 123 HG3 0.04 0.12 0.09 -0.04 1.67 1.89 1iqcA1 ARG 123 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 1iqcA1 ARG 123 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.13 1iqcA1 PHE 124 H 0.51 0.66 -0.08 -0.55 8.34 8.88 1iqcA1 PHE 124 HA 0.29 -0.06 0.37 -0.75 4.62 4.46 1iqcA1 PHE 124 HB2 0.10 0.19 0.04 -0.04 3.15 3.44 1iqcA1 PHE 124 HB3 0.14 0.06 -0.14 -0.04 3.06 3.08 1iqcA1 PHE 124 HD2 0.03 0.18 -0.05 -0.04 7.28 7.40 1iqcA1 PHE 124 HE2 -0.15 -0.08 -0.13 -0.04 7.38 6.98 1iqcA1 PHE 124 HZ -0.12 -0.03 -0.11 -0.04 7.32 7.02 1iqcA1 LYS 125 H 0.22 0.39 -0.43 -0.55 8.42 8.04 1iqcA1 LYS 125 HA 0.16 0.29 -0.05 -0.75 4.32 3.97 1iqcA1 LYS 125 HB2 0.10 -0.09 -0.23 -0.04 1.87 1.62 1iqcA1 LYS 125 HB3 0.09 0.17 0.05 -0.04 1.79 2.06 1iqcA1 LYS 125 HG2 0.05 -0.01 -0.44 -0.04 1.46 1.02 1iqcA1 LYS 125 HG3 0.06 0.10 -0.26 -0.04 1.46 1.32 1iqcA1 LYS 125 HD2 0.05 -0.07 -0.08 -0.04 1.69 1.54 1iqcA1 LYS 125 HD3 0.05 0.02 -0.06 -0.04 1.68 1.64 1iqcA1 LYS 125 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.90 1iqcA1 LYS 125 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1iqcA1 LYS 126 H 0.06 0.46 -0.13 -0.55 8.42 8.26 1iqcA1 LYS 126 HA 0.01 0.04 0.43 -0.75 4.32 4.04 1iqcA1 LYS 126 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 1iqcA1 LYS 126 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 1iqcA1 LYS 126 HG2 -0.03 -0.06 0.00 -0.04 1.46 1.32 1iqcA1 LYS 126 HG3 -0.02 -0.01 0.16 -0.04 1.46 1.55 1iqcA1 LYS 126 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1iqcA1 LYS 126 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1iqcA1 LYS 126 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 1iqcA1 LYS 126 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1iqcA1 VAL 127 H -0.01 0.23 -0.73 -0.55 8.24 7.18 1iqcA1 VAL 127 HA -0.23 0.10 0.86 -0.75 4.13 4.10 1iqcA1 VAL 127 HB -0.36 0.08 0.11 -0.04 2.12 1.91 1iqcA1 VAL 127 HG13 -1.10 -0.04 -0.14 -0.04 0.97 -0.36 1iqcA1 VAL 127 HG23 -0.19 0.01 -0.22 -0.04 0.95 0.50 1iqcA1 PHE 128 H 0.14 0.95 0.21 -0.55 8.34 9.08 1iqcA1 PHE 128 HA 0.01 0.18 0.93 -0.75 4.62 4.99 1iqcA1 PHE 128 HB2 0.08 0.15 0.14 -0.04 3.15 3.49 1iqcA1 PHE 128 HB3 0.04 -0.09 0.22 -0.04 3.06 3.19 1iqcA1 PHE 128 HD2 0.01 0.13 0.07 -0.04 7.28 7.45 1iqcA1 PHE 128 HE2 -0.25 -0.01 -0.03 -0.04 7.38 7.05 1iqcA1 PHE 128 HZ -0.11 0.01 0.00 -0.04 7.32 7.18 1iqcA1 GLY 129 H 0.05 0.31 -0.32 -0.55 8.43 7.92 1iqcA1 GLY 129 HA2 0.05 0.05 0.37 -0.51 4.01 3.97 1iqcA1 GLY 129 HA3 0.07 -0.00 0.42 -0.51 4.01 3.99 1iqcA1 SER 130 H 0.16 0.36 -0.70 -0.55 8.46 7.73 1iqcA1 SER 130 HA 0.07 0.15 0.82 -0.75 4.49 4.77 1iqcA1 SER 130 HB2 0.06 0.04 0.03 -0.04 3.95 4.04 1iqcA1 SER 130 HB3 0.09 0.06 0.02 -0.04 3.93 4.06 1iqcA1 ASP 131 H 0.05 0.10 0.11 -0.55 8.40 8.12 1iqcA1 ASP 131 HA 0.14 0.25 0.69 -0.75 4.63 4.96 1iqcA1 ASP 131 HB2 0.06 0.04 0.05 -0.04 2.71 2.81 1iqcA1 ASP 131 HB3 0.06 0.00 -0.02 -0.04 2.70 2.70 1iqcA1 GLU 132 H 0.02 -0.02 -0.14 -0.55 8.60 7.92 1iqcA1 GLU 132 HA -0.08 0.13 0.54 -0.75 4.29 4.12 1iqcA1 GLU 132 HB2 -0.06 0.03 -0.08 -0.04 2.09 1.94 1iqcA1 GLU 132 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 1iqcA1 GLU 132 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 1iqcA1 GLU 132 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.24 1iqcA1 VAL 133 H -0.19 0.19 0.15 -0.55 8.24 7.84 1iqcA1 VAL 133 HA -0.41 0.15 0.85 -0.75 4.13 3.96 1iqcA1 VAL 133 HB -0.34 0.05 0.12 -0.04 2.12 1.91 1iqcA1 VAL 133 HG13 -0.61 -0.03 -0.17 -0.04 0.97 0.12 1iqcA1 VAL 133 HG23 -0.94 0.04 -0.19 -0.04 0.95 -0.18 1iqcA1 THR 134 H -0.11 0.20 0.19 -0.55 8.28 8.01 1iqcA1 THR 134 HA -0.09 0.28 0.91 -0.75 4.39 4.73 1iqcA1 THR 134 HB -0.06 -0.03 0.11 -0.04 4.32 4.29 1iqcA1 THR 134 HG23 -0.07 0.06 -0.23 -0.04 1.22 0.94 1iqcA1 ILE 135 H -0.06 0.26 0.15 -0.55 8.25 8.04 1iqcA1 ILE 135 HA -0.09 0.12 0.38 -0.75 4.18 3.84 1iqcA1 ILE 135 HB -0.11 0.07 0.14 -0.04 1.89 1.95 1iqcA1 ILE 135 HG12 -0.96 0.03 0.03 -0.04 1.49 0.55 1iqcA1 ILE 135 HG13 -0.30 -0.01 -0.05 -0.04 1.21 0.81 1iqcA1 ILE 135 HG23 -0.09 0.01 -0.02 -0.04 0.93 0.80 1iqcA1 ILE 135 HD13 -0.20 0.01 0.05 -0.04 0.88 0.70 1iqcA1 ASP 136 H -0.07 0.05 -0.36 -0.55 8.40 7.47 1iqcA1 ASP 136 HA -0.06 0.12 0.39 -0.75 4.63 4.33 1iqcA1 ASP 136 HB2 -0.05 0.03 0.05 -0.04 2.71 2.70 1iqcA1 ASP 136 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.58 1iqcA1 ARG 137 H -0.12 0.12 -0.14 -0.55 8.46 7.76 1iqcA1 ARG 137 HA -0.34 0.10 0.51 -0.75 4.34 3.85 1iqcA1 ARG 137 HB2 -0.08 -0.07 0.17 -0.04 1.90 1.88 1iqcA1 ARG 137 HB3 -0.77 0.07 0.03 -0.04 1.80 1.10 1iqcA1 ARG 137 HG2 -0.89 0.04 0.02 -0.04 1.67 0.79 1iqcA1 ARG 137 HG3 -0.30 -0.12 0.03 -0.04 1.67 1.24 1iqcA1 ARG 137 HD2 -0.16 0.07 0.05 -0.04 3.22 3.14 1iqcA1 ARG 137 HD3 -0.67 0.06 0.03 -0.04 3.22 2.60 1iqcA1 ILE 138 H 0.01 0.43 -0.16 -0.55 8.25 7.98 1iqcA1 ILE 138 HA 0.11 0.08 0.38 -0.75 4.18 4.00 1iqcA1 ILE 138 HB -0.02 0.02 0.13 -0.04 1.89 1.98 1iqcA1 ILE 138 HG12 0.19 0.04 -0.06 -0.04 1.49 1.62 1iqcA1 ILE 138 HG13 0.11 0.02 -0.07 -0.04 1.21 1.22 1iqcA1 ILE 138 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1iqcA1 ILE 138 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.56 1iqcA1 THR 139 H -0.03 0.57 -0.11 -0.55 8.28 8.16 1iqcA1 THR 139 HA 0.01 0.05 0.43 -0.75 4.39 4.13 1iqcA1 THR 139 HB -0.01 0.10 0.10 -0.04 4.32 4.47 1iqcA1 THR 139 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 1iqcA1 THR 140 H 0.00 0.44 -0.27 -0.55 8.28 7.90 1iqcA1 THR 140 HA 0.04 -0.03 0.41 -0.75 4.39 4.06 1iqcA1 THR 140 HB 0.09 0.06 0.18 -0.04 4.32 4.61 1iqcA1 THR 140 HG23 0.19 -0.01 -0.12 -0.04 1.22 1.24 1iqcA1 ALA 141 H 0.09 0.56 -0.25 -0.55 8.40 8.25 1iqcA1 ALA 141 HA 0.07 0.00 0.38 -0.75 4.34 4.04 1iqcA1 ALA 141 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1iqcA1 ILE 142 H 0.06 0.55 -0.09 -0.55 8.25 8.21 1iqcA1 ILE 142 HA 0.17 0.03 0.48 -0.75 4.18 4.11 1iqcA1 ILE 142 HB 0.08 0.03 0.15 -0.04 1.89 2.11 1iqcA1 ILE 142 HG12 0.14 0.03 0.06 -0.04 1.49 1.67 1iqcA1 ILE 142 HG13 0.07 0.22 0.12 -0.04 1.21 1.58 1iqcA1 ILE 142 HG23 0.23 -0.00 -0.10 -0.04 0.93 1.02 1iqcA1 ILE 142 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.77 1iqcA1 ALA 143 H 0.05 0.67 -0.17 -0.55 8.40 8.40 1iqcA1 ALA 143 HA 0.01 -0.00 0.28 -0.75 4.34 3.87 1iqcA1 ALA 143 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1iqcA1 GLN 144 H 0.04 0.46 -0.34 -0.55 8.47 8.09 1iqcA1 GLN 144 HA -0.00 -0.01 0.39 -0.75 4.36 3.98 1iqcA1 GLN 144 HB2 0.01 0.02 0.06 -0.04 2.15 2.21 1iqcA1 GLN 144 HB3 0.03 0.22 0.04 -0.04 2.02 2.27 1iqcA1 GLN 144 HG2 -0.03 -0.06 -0.11 -0.04 2.40 2.16 1iqcA1 GLN 144 HG3 0.01 0.01 -0.26 -0.04 2.39 2.10 1iqcA1 GLN 144 HE21 -0.02 -0.09 0.08 -0.04 6.97 6.90 1iqcA1 GLN 144 HE22 -0.02 0.09 0.03 -0.04 7.69 7.76 1iqcA1 PHE 145 H 0.15 0.48 -0.16 -0.55 8.34 8.26 1iqcA1 PHE 145 HA -0.09 -0.00 0.52 -0.75 4.62 4.29 1iqcA1 PHE 145 HB2 -0.07 -0.04 0.12 -0.04 3.15 3.12 1iqcA1 PHE 145 HB3 -0.06 0.17 0.13 -0.04 3.06 3.26 1iqcA1 PHE 145 HD2 -0.22 0.01 -0.03 -0.04 7.28 6.99 1iqcA1 PHE 145 HE2 -0.87 -0.01 -0.06 -0.04 7.38 6.40 1iqcA1 PHE 145 HZ -0.16 0.01 -0.06 -0.04 7.32 7.07 1iqcA1 GLU 146 H -0.04 0.58 -0.11 -0.55 8.60 8.48 1iqcA1 GLU 146 HA -0.52 0.03 0.37 -0.75 4.29 3.41 1iqcA1 GLU 146 HB2 -0.09 0.06 0.10 -0.04 2.09 2.12 1iqcA1 GLU 146 HB3 -0.16 -0.03 0.03 -0.04 1.99 1.79 1iqcA1 GLU 146 HG2 -0.20 -0.01 0.00 -0.04 2.34 2.09 1iqcA1 GLU 146 HG3 -0.01 0.11 -0.00 -0.04 2.34 2.40 1iqcA1 GLU 147 H -0.10 0.38 -0.45 -0.55 8.60 7.88 1iqcA1 GLU 147 HA -0.09 -0.01 0.43 -0.75 4.29 3.86 1iqcA1 GLU 147 HB2 -0.05 0.19 0.11 -0.04 2.09 2.30 1iqcA1 GLU 147 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 1iqcA1 GLU 147 HG2 -0.05 0.21 0.04 -0.04 2.34 2.50 1iqcA1 GLU 147 HG3 -0.03 -0.10 0.00 -0.04 2.34 2.17 1iqcA1 THR 148 H -0.19 0.48 -0.36 -0.55 8.28 7.66 1iqcA1 THR 148 HA -0.08 0.11 0.62 -0.75 4.39 4.29 1iqcA1 THR 148 HB -0.04 -0.02 0.19 -0.04 4.32 4.41 1iqcA1 THR 148 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 1iqcA1 LEU 149 H -0.26 0.33 -0.44 -0.55 8.37 7.45 1iqcA1 LEU 149 HA -0.15 0.17 0.59 -0.75 4.35 4.20 1iqcA1 LEU 149 HB2 -0.27 0.15 0.19 -0.04 1.64 1.67 1iqcA1 LEU 149 HB3 -0.20 -0.09 0.13 -0.04 1.64 1.43 1iqcA1 LEU 149 HG -0.85 0.12 -0.04 -0.04 1.64 0.83 1iqcA1 LEU 149 HD13 -0.64 -0.03 -0.06 -0.04 0.93 0.16 1iqcA1 LEU 149 HD23 -0.30 0.01 -0.09 -0.04 0.89 0.46 1iqcA1 VAL 150 H -0.08 0.39 -0.49 -0.55 8.24 7.51 1iqcA1 VAL 150 HA -0.06 -0.01 0.71 -0.75 4.13 4.01 1iqcA1 VAL 150 HB -0.04 -0.06 -0.04 -0.04 2.12 1.94 1iqcA1 VAL 150 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 1iqcA1 VAL 150 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.86 1iqcA1 THR 151 H -0.03 0.09 -0.01 -0.55 8.28 7.77 1iqcA1 THR 151 HA -0.03 0.44 1.06 -0.75 4.39 5.11 1iqcA1 THR 151 HB -0.02 -0.07 -0.13 -0.04 4.32 4.05 1iqcA1 THR 151 HG23 -0.04 0.04 -0.30 -0.04 1.22 0.88 1iqcA1 PRO 152 HA -0.00 0.04 0.52 -0.51 4.44 4.48 1iqcA1 PRO 152 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1iqcA1 PRO 152 HB3 -0.01 0.08 -0.28 -0.04 2.02 1.76 1iqcA1 PRO 152 HG2 -0.01 0.03 -0.06 -0.04 2.03 1.95 1iqcA1 PRO 152 HG3 -0.01 -0.04 -0.09 -0.04 2.03 1.85 1iqcA1 PRO 152 HD2 -0.02 0.31 0.06 -0.04 3.68 3.99 1iqcA1 PRO 152 HD3 -0.02 0.07 -0.39 -0.04 3.65 3.27 1iqcA1 GLY 153 H -0.00 0.15 0.18 -0.55 8.43 8.21 1iqcA1 GLY 153 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1iqcA1 GLY 153 HA3 -0.01 0.15 0.55 -0.51 4.01 4.19 1iqcA1 SER 154 H 0.01 0.06 -0.10 -0.55 8.46 7.89 1iqcA1 SER 154 HA 0.00 0.30 0.43 -0.75 4.49 4.47 1iqcA1 SER 154 HB2 0.00 0.18 -0.18 -0.04 3.95 3.91 1iqcA1 SER 154 HB3 0.00 0.08 -0.42 -0.04 3.93 3.55 1iqcA1 LYS 155 H 0.02 0.27 0.24 -0.55 8.42 8.39 1iqcA1 LYS 155 HA 0.04 0.06 0.46 -0.75 4.32 4.13 1iqcA1 LYS 155 HB2 0.03 -0.02 0.25 -0.04 1.87 2.09 1iqcA1 LYS 155 HB3 0.05 0.14 0.09 -0.04 1.79 2.02 1iqcA1 LYS 155 HG2 0.02 -0.01 0.12 -0.04 1.46 1.56 1iqcA1 LYS 155 HG3 0.01 0.04 0.17 -0.04 1.46 1.63 1iqcA1 LYS 155 HD2 0.01 0.16 0.13 -0.04 1.69 1.95 1iqcA1 LYS 155 HD3 0.00 -0.03 0.07 -0.04 1.68 1.69 1iqcA1 LYS 155 HE2 -0.02 0.05 0.08 -0.04 2.99 3.06 1iqcA1 LYS 155 HE3 -0.01 -0.04 0.09 -0.04 2.99 2.98 1iqcA1 PHE 156 H 0.15 0.61 -0.01 -0.55 8.34 8.54 1iqcA1 PHE 156 HA 0.04 0.02 0.32 -0.75 4.62 4.25 1iqcA1 PHE 156 HB2 -0.11 0.03 -0.07 -0.04 3.15 2.97 1iqcA1 PHE 156 HB3 -0.06 0.03 -0.06 -0.04 3.06 2.93 1iqcA1 PHE 156 HD2 -0.13 -0.00 -0.15 -0.04 7.28 6.95 1iqcA1 PHE 156 HE2 -0.75 0.01 -0.12 -0.04 7.38 6.47 1iqcA1 PHE 156 HZ -0.89 0.00 -0.07 -0.04 7.32 6.32 1iqcA1 ASP 157 H 0.09 0.17 -0.39 -0.55 8.40 7.72 1iqcA1 ASP 157 HA -0.09 0.08 0.38 -0.75 4.63 4.24 1iqcA1 ASP 157 HB2 0.02 0.11 0.09 -0.04 2.71 2.89 1iqcA1 ASP 157 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 1iqcA1 LYS 158 H 0.02 0.50 -0.23 -0.55 8.42 8.16 1iqcA1 LYS 158 HA -0.02 0.03 0.39 -0.75 4.32 3.96 1iqcA1 LYS 158 HB2 0.05 0.18 0.18 -0.04 1.87 2.24 1iqcA1 LYS 158 HB3 0.02 -0.10 0.04 -0.04 1.79 1.71 1iqcA1 LYS 158 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 1iqcA1 LYS 158 HG3 0.01 0.13 -0.08 -0.04 1.46 1.48 1iqcA1 LYS 158 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1iqcA1 LYS 158 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1iqcA1 LYS 158 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1iqcA1 LYS 158 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1iqcA1 TRP 159 H 0.12 0.42 -0.34 -0.55 7.97 7.63 1iqcA1 TRP 159 HA -0.09 0.14 0.38 -0.75 4.62 4.29 1iqcA1 TRP 159 HB2 -0.08 -0.06 0.01 -0.04 3.23 3.06 1iqcA1 TRP 159 HB3 -0.35 0.20 0.12 -0.04 3.23 3.15 1iqcA1 TRP 159 HD1 -0.02 -0.03 -0.02 -0.04 7.22 7.11 1iqcA1 TRP 159 HE1 0.02 0.01 -0.02 -0.04 10.20 10.16 1iqcA1 TRP 159 HE3 -0.83 0.11 -0.16 -0.04 7.59 6.67 1iqcA1 TRP 159 HZ2 0.09 -0.02 -0.05 -0.04 7.44 7.42 1iqcA1 TRP 159 HZ3 -0.08 0.01 -0.07 -0.04 7.13 6.95 1iqcA1 TRP 159 HH2 0.25 -0.01 -0.05 -0.04 7.19 7.35 1iqcA1 LEU 160 H -0.16 0.49 -0.11 -0.55 8.37 8.05 1iqcA1 LEU 160 HA -0.52 0.02 0.40 -0.75 4.35 3.49 1iqcA1 LEU 160 HB2 -0.18 0.07 0.10 -0.04 1.64 1.59 1iqcA1 LEU 160 HB3 -0.16 -0.00 0.04 -0.04 1.64 1.48 1iqcA1 LEU 160 HG -0.86 0.15 -0.03 -0.04 1.64 0.87 1iqcA1 LEU 160 HD13 -0.02 -0.01 -0.28 -0.04 0.93 0.57 1iqcA1 LEU 160 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.79 1iqcA1 GLU 161 H -0.16 0.29 -0.57 -0.55 8.60 7.62 1iqcA1 GLU 161 HA -0.14 0.16 0.70 -0.75 4.29 4.26 1iqcA1 GLU 161 HB2 -0.08 0.01 0.11 -0.04 2.09 2.09 1iqcA1 GLU 161 HB3 -0.07 -0.07 0.18 -0.04 1.99 1.99 1iqcA1 GLU 161 HG2 -0.07 -0.01 -0.07 -0.04 2.34 2.15 1iqcA1 GLU 161 HG3 -0.08 0.39 0.05 -0.04 2.34 2.66 1iqcA1 GLY 162 H -0.31 0.41 -0.49 -0.55 8.43 7.50 1iqcA1 GLY 162 HA2 -0.21 -0.00 0.28 -0.51 4.01 3.57 1iqcA1 GLY 162 HA3 -0.13 0.19 0.95 -0.51 4.01 4.52 1iqcA1 ASP 163 H -0.11 0.57 0.02 -0.55 8.40 8.33 1iqcA1 ASP 163 HA -0.03 0.08 0.66 -0.75 4.63 4.58 1iqcA1 ASP 163 HB2 -0.02 0.08 0.04 -0.04 2.71 2.78 1iqcA1 ASP 163 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 1iqcA1 LYS 164 H -0.04 0.37 0.23 -0.55 8.42 8.43 1iqcA1 LYS 164 HA 0.12 0.11 0.34 -0.75 4.32 4.13 1iqcA1 LYS 164 HB2 -0.01 0.06 0.17 -0.04 1.87 2.05 1iqcA1 LYS 164 HB3 0.07 -0.02 0.01 -0.04 1.79 1.82 1iqcA1 LYS 164 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1iqcA1 LYS 164 HG3 0.15 -0.03 0.08 -0.04 1.46 1.63 1iqcA1 LYS 164 HD2 -0.33 0.01 -0.10 -0.04 1.69 1.22 1iqcA1 LYS 164 HD3 -0.17 0.08 -0.01 -0.04 1.68 1.54 1iqcA1 LYS 164 HE2 -0.37 0.07 -0.03 -0.04 2.99 2.62 1iqcA1 LYS 164 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 1iqcA1 ASN 165 H 0.08 0.02 -0.56 -0.55 8.53 7.52 1iqcA1 ASN 165 HA 0.10 0.25 0.81 -0.75 4.76 5.17 1iqcA1 ASN 165 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.84 1iqcA1 ASN 165 HB3 0.04 0.01 0.05 -0.04 2.79 2.85 1iqcA1 ASN 165 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 1iqcA1 ASN 165 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1iqcA1 ALA 166 H 0.17 0.50 -0.16 -0.55 8.40 8.36 1iqcA1 ALA 166 HA 0.07 0.02 0.36 -0.75 4.34 4.04 1iqcA1 ALA 166 HB3 0.16 0.01 0.06 -0.04 1.41 1.60 1iqcA1 LEU 167 H 0.16 0.18 -0.41 -0.55 8.37 7.77 1iqcA1 LEU 167 HA -0.01 0.12 0.86 -0.75 4.35 4.57 1iqcA1 LEU 167 HB2 -0.25 0.05 -0.04 -0.04 1.64 1.36 1iqcA1 LEU 167 HB3 -0.17 -0.10 -0.08 -0.04 1.64 1.25 1iqcA1 LEU 167 HG -0.16 -0.00 -0.23 -0.04 1.64 1.20 1iqcA1 LEU 167 HD13 -1.02 0.01 -0.13 -0.04 0.93 -0.25 1iqcA1 LEU 167 HD23 0.04 0.02 -0.17 -0.04 0.89 0.73 1iqcA1 ASN 168 H -0.01 0.04 0.10 -0.55 8.53 8.11 1iqcA1 ASN 168 HA 0.02 0.30 0.71 -0.75 4.76 5.03 1iqcA1 ASN 168 HB2 0.00 -0.09 0.20 -0.04 2.88 2.95 1iqcA1 ASN 168 HB3 0.00 0.16 0.07 -0.04 2.79 2.99 1iqcA1 ASN 168 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 1iqcA1 ASN 168 HD22 -0.01 0.11 0.03 -0.04 7.74 7.84 1iqcA1 GLN 169 H 0.01 0.19 0.15 -0.55 8.47 8.27 1iqcA1 GLN 169 HA 0.00 0.16 0.39 -0.75 4.36 4.15 1iqcA1 GLN 169 HB2 0.01 0.07 0.15 -0.04 2.15 2.35 1iqcA1 GLN 169 HB3 0.00 -0.06 0.14 -0.04 2.02 2.06 1iqcA1 GLN 169 HG2 0.00 -0.03 -0.16 -0.04 2.40 2.17 1iqcA1 GLN 169 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 1iqcA1 GLN 169 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 1iqcA1 GLN 169 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.57 1iqcA1 ASP 170 H -0.01 0.12 -0.04 -0.55 8.40 7.92 1iqcA1 ASP 170 HA -0.02 0.10 0.43 -0.75 4.63 4.39 1iqcA1 ASP 170 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 1iqcA1 ASP 170 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 1iqcA1 GLU 171 H -0.02 0.04 -0.31 -0.55 8.60 7.76 1iqcA1 GLU 171 HA 0.01 0.11 0.35 -0.75 4.29 4.00 1iqcA1 GLU 171 HB2 -0.04 -0.06 0.09 -0.04 2.09 2.04 1iqcA1 GLU 171 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.98 1iqcA1 GLU 171 HG2 -0.03 0.21 -0.21 -0.04 2.34 2.27 1iqcA1 GLU 171 HG3 -0.02 -0.12 -0.05 -0.04 2.34 2.11 1iqcA1 LEU 172 H -0.07 0.50 -0.22 -0.55 8.37 8.04 1iqcA1 LEU 172 HA -0.22 0.07 0.41 -0.75 4.35 3.85 1iqcA1 LEU 172 HB2 -0.12 0.08 -0.01 -0.04 1.64 1.55 1iqcA1 LEU 172 HB3 -0.04 0.06 0.09 -0.04 1.64 1.71 1iqcA1 LEU 172 HG -0.00 -0.04 -0.22 -0.04 1.64 1.34 1iqcA1 LEU 172 HD13 -0.17 -0.00 0.00 -0.04 0.93 0.72 1iqcA1 LEU 172 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 1iqcA1 GLU 173 H -0.04 0.51 -0.10 -0.55 8.60 8.42 1iqcA1 GLU 173 HA -0.04 0.05 0.42 -0.75 4.29 3.96 1iqcA1 GLU 173 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 1iqcA1 GLU 173 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.91 1iqcA1 GLU 173 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1iqcA1 GLU 173 HG3 -0.01 0.52 0.15 -0.04 2.34 2.96 1iqcA1 GLY 174 H -0.05 0.49 -0.35 -0.55 8.43 7.98 1iqcA1 GLY 174 HA2 -0.07 -0.07 0.17 -0.51 4.01 3.54 1iqcA1 GLY 174 HA3 -0.01 0.30 0.06 -0.51 4.01 3.85 1iqcA1 TYR 175 H -0.16 0.50 -0.19 -0.55 8.29 7.88 1iqcA1 TYR 175 HA -1.46 0.02 0.43 -0.75 4.56 2.80 1iqcA1 TYR 175 HB2 -0.84 0.02 0.11 -0.04 3.06 2.31 1iqcA1 TYR 175 HB3 -0.45 0.16 0.17 -0.04 2.98 2.81 1iqcA1 TYR 175 HD2 -0.89 -0.00 -0.00 -0.04 7.15 6.21 1iqcA1 TYR 175 HE2 0.24 0.02 -0.04 -0.04 6.85 7.03 1iqcA1 ASN 176 H -0.17 0.53 -0.18 -0.55 8.53 8.15 1iqcA1 ASN 176 HA -0.34 0.03 0.41 -0.75 4.76 4.10 1iqcA1 ASN 176 HB2 -0.08 0.08 0.16 -0.04 2.88 2.99 1iqcA1 ASN 176 HB3 -0.08 -0.04 0.02 -0.04 2.79 2.65 1iqcA1 ASN 176 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.90 1iqcA1 ASN 176 HD22 -0.02 -0.08 -0.09 -0.04 7.74 7.50 1iqcA1 LEU 177 H -0.11 0.52 -0.25 -0.55 8.37 7.99 1iqcA1 LEU 177 HA -0.01 0.03 0.45 -0.75 4.35 4.06 1iqcA1 LEU 177 HB2 -0.09 0.15 0.17 -0.04 1.64 1.83 1iqcA1 LEU 177 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.42 1iqcA1 LEU 177 HG -0.03 0.10 0.01 -0.04 1.64 1.68 1iqcA1 LEU 177 HD13 -0.08 -0.05 -0.02 -0.04 0.93 0.75 1iqcA1 LEU 177 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.90 1iqcA1 PHE 178 H -0.05 0.54 -0.16 -0.55 8.34 8.12 1iqcA1 PHE 178 HA -0.05 -0.04 0.42 -0.75 4.62 4.20 1iqcA1 PHE 178 HB2 -0.20 0.05 0.14 -0.04 3.15 3.10 1iqcA1 PHE 178 HB3 -0.41 0.17 0.21 -0.04 3.06 2.99 1iqcA1 PHE 178 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.17 1iqcA1 PHE 178 HE2 0.07 0.09 -0.06 -0.04 7.38 7.44 1iqcA1 PHE 178 HZ 0.09 0.08 -0.06 -0.04 7.32 7.39 1iqcA1 LYS 179 H -0.21 0.68 -0.03 -0.55 8.42 8.31 1iqcA1 LYS 179 HA -0.10 -0.02 0.49 -0.75 4.32 3.94 1iqcA1 LYS 179 HB2 -0.41 0.08 0.14 -0.04 1.87 1.65 1iqcA1 LYS 179 HB3 -0.16 0.01 -0.08 -0.04 1.79 1.52 1iqcA1 LYS 179 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 1iqcA1 LYS 179 HG3 -0.61 0.02 0.02 -0.04 1.46 0.86 1iqcA1 LYS 179 HD2 -0.04 0.02 0.01 -0.04 1.69 1.63 1iqcA1 LYS 179 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 1iqcA1 LYS 179 HE2 -1.14 -0.01 -0.10 -0.04 2.99 1.70 1iqcA1 LYS 179 HE3 -0.30 0.02 -0.03 -0.04 2.99 2.64 1iqcA1 GLY 180 H -0.10 0.55 -0.17 -0.55 8.43 8.15 1iqcA1 GLY 180 HA2 -0.04 0.08 0.52 -0.51 4.01 4.05 1iqcA1 GLY 180 HA3 -0.04 0.03 0.33 -0.51 4.01 3.83 1iqcA1 SER 181 H -0.03 0.31 -0.25 -0.55 8.46 7.94 1iqcA1 SER 181 HA 0.01 0.15 0.71 -0.75 4.49 4.61 1iqcA1 SER 181 HB2 0.13 -0.01 0.10 -0.04 3.95 4.12 1iqcA1 SER 181 HB3 0.12 -0.05 0.04 -0.04 3.93 4.00 1iqcA1 GLY 182 H -0.08 0.15 -0.10 -0.55 8.43 7.85 1iqcA1 GLY 182 HA2 -0.03 0.05 0.23 -0.51 4.01 3.75 1iqcA1 GLY 182 HA3 -0.01 0.29 0.93 -0.51 4.01 4.70 1iqcA1 CYS 183 H -0.20 0.23 0.13 -0.55 8.50 8.10 1iqcA1 CYS 183 HA -0.11 0.06 0.38 -0.75 4.58 4.16 1iqcA1 CYS 183 HB2 -1.53 0.18 0.12 -0.04 2.97 1.69 1iqcA1 CYS 183 HB3 -1.08 -0.02 0.04 -0.04 2.97 1.87 1iqcA1 VAL 184 H -0.22 0.17 -0.17 -0.55 8.24 7.46 1iqcA1 VAL 184 HA 0.06 0.27 0.31 -0.75 4.13 4.02 1iqcA1 VAL 184 HB 0.11 0.01 0.05 -0.04 2.12 2.26 1iqcA1 VAL 184 HG13 0.15 0.03 -0.04 -0.04 0.97 1.06 1iqcA1 VAL 184 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1iqcA1 GLN 185 H -0.04 0.38 -0.69 -0.55 8.47 7.57 1iqcA1 GLN 185 HA 0.01 0.03 0.37 -0.75 4.36 4.01 1iqcA1 GLN 185 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1iqcA1 GLN 185 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 1iqcA1 GLN 185 HG2 0.00 -0.00 -0.17 -0.04 2.40 2.18 1iqcA1 GLN 185 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 1iqcA1 GLN 185 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1iqcA1 GLN 185 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1iqcA1 CYS 186 H -0.02 0.23 -0.15 -0.55 8.50 8.00 1iqcA1 CYS 186 HA -0.05 0.20 0.82 -0.75 4.58 4.79 1iqcA1 CYS 186 HB2 -0.25 0.04 -0.01 -0.04 2.97 2.71 1iqcA1 CYS 186 HB3 -0.17 -0.05 -0.01 -0.04 2.97 2.69 1iqcA1 HIS 187 H 0.08 0.44 0.04 -0.55 8.41 8.42 1iqcA1 HIS 187 HA 0.12 0.14 0.49 -0.75 4.63 4.63 1iqcA1 HIS 187 HB2 0.30 -0.03 0.06 -0.04 3.26 3.55 1iqcA1 HIS 187 HB3 0.34 0.07 -0.06 -0.04 3.20 3.52 1iqcA1 HIS 187 HD2 0.07 -0.00 0.03 -0.04 6.97 7.02 1iqcA1 HIS 187 HE1 0.14 0.01 -0.03 -0.04 7.75 7.82 1iqcA1 ASN 188 H 0.12 0.22 -0.12 -0.55 8.53 8.20 1iqcA1 ASN 188 HA 0.22 0.14 0.66 -0.75 4.76 5.03 1iqcA1 ASN 188 HB2 0.12 0.06 0.18 -0.04 2.88 3.20 1iqcA1 ASN 188 HB3 0.13 0.13 -0.15 -0.04 2.79 2.85 1iqcA1 ASN 188 HD21 0.03 0.03 -0.21 -0.04 7.03 6.83 1iqcA1 ASN 188 HD22 0.05 0.70 -0.27 -0.04 7.74 8.18 1iqcA1 GLY 189 H 0.12 0.70 0.34 -0.55 8.43 9.05 1iqcA1 GLY 189 HA2 0.07 0.10 0.40 -0.51 4.01 4.08 1iqcA1 GLY 189 HA3 0.06 0.11 0.58 -0.51 4.01 4.25 1iqcA1 PRO 190 HA 0.07 0.35 0.53 -0.51 4.44 4.88 1iqcA1 PRO 190 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 1iqcA1 PRO 190 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 1iqcA1 PRO 190 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 1iqcA1 PRO 190 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1iqcA1 PRO 190 HD2 0.03 0.14 0.27 -0.04 3.68 4.08 1iqcA1 PRO 190 HD3 0.04 0.12 0.19 -0.04 3.65 3.95 1iqcA1 ALA 191 H 0.04 0.17 -0.17 -0.55 8.40 7.90 1iqcA1 ALA 191 HA 0.02 0.14 0.72 -0.75 4.34 4.46 1iqcA1 ALA 191 HB3 0.00 0.06 0.01 -0.04 1.41 1.44 1iqcA1 VAL 192 H 0.09 0.32 -0.60 -0.55 8.24 7.51 1iqcA1 VAL 192 HA 0.19 0.03 -0.12 -0.75 4.13 3.47 1iqcA1 VAL 192 HB 0.03 -0.15 0.03 -0.04 2.12 1.99 1iqcA1 VAL 192 HG13 0.13 0.01 -0.09 -0.04 0.97 0.98 1iqcA1 VAL 192 HG23 0.04 0.02 -0.32 -0.04 0.95 0.65 1iqcA1 GLY 193 H 0.10 0.47 0.00 -0.55 8.43 8.45 1iqcA1 GLY 193 HA2 0.05 0.19 0.43 -0.51 4.01 4.16 1iqcA1 GLY 193 HA3 0.17 0.39 0.67 -0.51 4.01 4.72 1iqcA1 GLY 194 H -0.01 0.46 0.05 -0.55 8.43 8.38 1iqcA1 GLY 194 HA2 -0.07 0.13 0.40 -0.51 4.01 3.96 1iqcA1 GLY 194 HA3 -0.04 0.07 0.37 -0.51 4.01 3.89 1iqcA1 SER 195 H -0.04 0.09 -0.38 -0.55 8.46 7.58 1iqcA1 SER 195 HA -0.08 0.21 0.92 -0.75 4.49 4.79 1iqcA1 SER 195 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.01 1iqcA1 SER 195 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.92 1iqcA1 SER 196 H -0.13 0.14 -0.02 -0.55 8.46 7.91 1iqcA1 SER 196 HA -0.24 0.12 0.48 -0.75 4.49 4.10 1iqcA1 SER 196 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 1iqcA1 SER 196 HB3 -0.05 0.14 -0.21 -0.04 3.93 3.77 1iqcA1 TYR 197 H -0.01 0.20 0.14 -0.55 8.29 8.07 1iqcA1 TYR 197 HA 0.05 0.23 0.76 -0.75 4.56 4.86 1iqcA1 TYR 197 HB2 0.01 -0.02 0.03 -0.04 3.06 3.04 1iqcA1 TYR 197 HB3 0.01 0.00 -0.19 -0.04 2.98 2.76 1iqcA1 TYR 197 HD2 0.04 -0.01 -0.24 -0.04 7.15 6.90 1iqcA1 TYR 197 HE2 0.04 -0.01 -0.23 -0.04 6.85 6.60 1iqcA1 GLN 198 H 0.19 0.73 0.28 -0.55 8.47 9.12 1iqcA1 GLN 198 HA 0.07 0.16 0.85 -0.75 4.36 4.69 1iqcA1 GLN 198 HB2 0.07 -0.01 -0.06 -0.04 2.15 2.11 1iqcA1 GLN 198 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1iqcA1 GLN 198 HG2 0.03 -0.13 -0.82 -0.04 2.40 1.44 1iqcA1 GLN 198 HG3 -0.02 -0.02 -0.15 -0.04 2.39 2.16 1iqcA1 GLN 198 HE21 0.00 0.00 -0.06 -0.04 6.97 6.88 1iqcA1 GLN 198 HE22 -0.01 -0.03 -0.12 -0.04 7.69 7.49 1iqcA1 LYS 199 H 0.04 0.13 0.12 -0.55 8.42 8.16 1iqcA1 LYS 199 HA 0.06 0.15 0.51 -0.75 4.32 4.28 1iqcA1 LYS 199 HB2 0.01 0.02 0.02 -0.04 1.87 1.88 1iqcA1 LYS 199 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 1iqcA1 LYS 199 HG2 -0.00 0.04 -0.24 -0.04 1.46 1.22 1iqcA1 LYS 199 HG3 0.04 -0.13 -0.82 -0.04 1.46 0.51 1iqcA1 LYS 199 HD2 0.04 0.07 -0.12 -0.04 1.69 1.64 1iqcA1 LYS 199 HD3 -0.00 -0.00 -0.12 -0.04 1.68 1.52 1iqcA1 LYS 199 HE2 0.05 0.10 -0.18 -0.04 2.99 2.92 1iqcA1 LYS 199 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 1iqcA1 MET 200 H 0.16 0.81 0.33 -0.55 8.47 9.23 1iqcA1 MET 200 HA 0.06 0.03 0.77 -0.75 4.52 4.63 1iqcA1 MET 200 HB2 0.19 -0.03 0.10 -0.04 2.15 2.36 1iqcA1 MET 200 HB3 0.30 0.12 0.28 -0.04 2.03 2.69 1iqcA1 MET 200 HG2 -0.22 -0.09 0.03 -0.04 2.63 2.30 1iqcA1 MET 200 HG3 0.01 -0.01 -0.09 -0.04 2.56 2.43 1iqcA1 MET 200 HE3 -1.59 -0.03 -0.03 -0.04 2.10 0.41 1iqcA1 GLY 201 H 0.05 0.10 -0.00 -0.55 8.43 8.04 1iqcA1 GLY 201 HA2 0.08 0.02 0.33 -0.51 4.01 3.93 1iqcA1 GLY 201 HA3 0.09 0.07 0.91 -0.51 4.01 4.57 1iqcA1 VAL 202 H 0.08 0.09 0.17 -0.55 8.24 8.03 1iqcA1 VAL 202 HA -0.05 0.06 0.45 -0.75 4.13 3.83 1iqcA1 VAL 202 HB 0.11 0.08 0.33 -0.04 2.12 2.60 1iqcA1 VAL 202 HG13 -0.37 -0.01 -0.09 -0.04 0.97 0.47 1iqcA1 VAL 202 HG23 0.02 -0.02 0.11 -0.04 0.95 1.01 1iqcA1 PHE 203 H 0.27 0.64 0.20 -0.55 8.34 8.90 1iqcA1 PHE 203 HA 0.01 0.15 0.74 -0.75 4.62 4.77 1iqcA1 PHE 203 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 1iqcA1 PHE 203 HB3 0.00 -0.05 0.00 -0.04 3.06 2.98 1iqcA1 PHE 203 HD2 -0.00 -0.03 -0.25 -0.04 7.28 6.96 1iqcA1 PHE 203 HE2 -0.01 0.06 -0.11 -0.04 7.38 7.28 1iqcA1 PHE 203 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1iqcA1 LYS 204 H 0.14 0.18 0.00 -0.55 8.42 8.19 1iqcA1 LYS 204 HA 0.07 0.17 0.62 -0.75 4.32 4.42 1iqcA1 LYS 204 HB2 0.09 -0.10 -0.05 -0.04 1.87 1.76 1iqcA1 LYS 204 HB3 0.06 0.04 0.04 -0.04 1.79 1.89 1iqcA1 LYS 204 HG2 0.08 0.12 -0.00 -0.04 1.46 1.61 1iqcA1 LYS 204 HG3 0.12 -0.06 -0.49 -0.04 1.46 0.98 1iqcA1 LYS 204 HD2 0.04 -0.06 -0.11 -0.04 1.69 1.53 1iqcA1 LYS 204 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1iqcA1 LYS 204 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1iqcA1 LYS 204 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 1iqcA1 PRO 205 HA 0.08 0.19 0.59 -0.51 4.44 4.79 1iqcA1 PRO 205 HB2 0.03 0.04 -0.09 -0.04 2.28 2.22 1iqcA1 PRO 205 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 1iqcA1 PRO 205 HG2 0.02 -0.04 0.01 -0.04 2.03 1.98 1iqcA1 PRO 205 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 1iqcA1 PRO 205 HD2 0.04 0.05 0.19 -0.04 3.68 3.92 1iqcA1 PRO 205 HD3 0.03 0.18 0.10 -0.04 3.65 3.92 1iqcA1 TYR 206 H 0.17 0.29 0.15 -0.55 8.29 8.35 1iqcA1 TYR 206 HA -0.02 0.06 0.70 -0.75 4.56 4.54 1iqcA1 TYR 206 HB2 -0.07 -0.02 -0.04 -0.04 3.06 2.88 1iqcA1 TYR 206 HB3 0.00 0.07 0.14 -0.04 2.98 3.15 1iqcA1 TYR 206 HD2 -0.06 0.01 -0.04 -0.04 7.15 7.02 1iqcA1 TYR 206 HE2 -0.15 -0.08 -0.05 -0.04 6.85 6.52 1iqcA1 GLU 207 H -0.22 0.14 0.08 -0.55 8.60 8.06 1iqcA1 GLU 207 HA -0.15 0.09 0.45 -0.75 4.29 3.93 1iqcA1 GLU 207 HB2 -0.18 -0.04 0.08 -0.04 2.09 1.90 1iqcA1 GLU 207 HB3 -0.12 -0.00 -0.01 -0.04 1.99 1.82 1iqcA1 GLU 207 HG2 -0.06 0.04 -0.06 -0.04 2.34 2.22 1iqcA1 GLU 207 HG3 -0.06 0.05 0.05 -0.04 2.34 2.33 1iqcA1 THR 208 H -0.14 0.32 0.21 -0.55 8.28 8.13 1iqcA1 THR 208 HA -0.19 0.03 0.49 -0.75 4.39 3.97 1iqcA1 THR 208 HB -0.42 0.12 -0.14 -0.04 4.32 3.83 1iqcA1 THR 208 HG23 0.04 0.09 -0.08 -0.04 1.22 1.23 1iqcA1 LYS 209 H -0.06 0.14 0.14 -0.55 8.42 8.09 1iqcA1 LYS 209 HA -0.02 0.16 0.64 -0.75 4.32 4.35 1iqcA1 LYS 209 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.89 1iqcA1 LYS 209 HB3 -0.01 0.04 0.05 -0.04 1.79 1.82 1iqcA1 LYS 209 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 1iqcA1 LYS 209 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1iqcA1 LYS 209 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1iqcA1 LYS 209 HD3 -0.01 0.02 0.02 -0.04 1.68 1.68 1iqcA1 LYS 209 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1iqcA1 LYS 209 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1iqcA1 ASN 210 H -0.02 -0.07 -0.16 -0.55 8.53 7.73 1iqcA1 ASN 210 HA 0.01 0.15 0.50 -0.75 4.76 4.67 1iqcA1 ASN 210 HB2 -0.04 -0.03 0.12 -0.04 2.88 2.90 1iqcA1 ASN 210 HB3 0.07 -0.02 0.06 -0.04 2.79 2.85 1iqcA1 ASN 210 HD21 -0.00 0.53 0.25 -0.04 7.03 7.77 1iqcA1 ASN 210 HD22 -0.04 -0.06 0.09 -0.04 7.74 7.69 1iqcA1 PRO 211 HA 0.04 0.18 0.52 -0.51 4.44 4.68 1iqcA1 PRO 211 HB2 0.02 -0.04 0.06 -0.04 2.28 2.28 1iqcA1 PRO 211 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1iqcA1 PRO 211 HG2 0.02 -0.02 0.03 -0.04 2.03 2.01 1iqcA1 PRO 211 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1iqcA1 PRO 211 HD2 0.02 0.09 0.28 -0.04 3.68 4.03 1iqcA1 PRO 211 HD3 0.02 0.28 0.29 -0.04 3.65 4.20 1iqcA1 ALA 212 H 0.09 0.07 -0.25 -0.55 8.40 7.76 1iqcA1 ALA 212 HA 0.04 -0.04 0.36 -0.75 4.34 3.94 1iqcA1 ALA 212 HB3 0.08 0.00 0.03 -0.04 1.41 1.48 1iqcA1 ALA 213 H -0.00 0.06 0.22 -0.55 8.40 8.13 1iqcA1 ALA 213 HA -0.04 0.26 0.88 -0.75 4.34 4.69 1iqcA1 ALA 213 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 1iqcA1 GLY 214 H -0.08 0.01 -0.01 -0.55 8.43 7.81 1iqcA1 GLY 214 HA2 -0.32 0.00 0.24 -0.51 4.01 3.42 1iqcA1 GLY 214 HA3 -1.09 0.27 0.51 -0.51 4.01 3.19 1iqcA1 ARG 215 H -0.38 0.87 0.42 -0.55 8.46 8.81 1iqcA1 ARG 215 HA -0.19 0.10 0.43 -0.75 4.34 3.93 1iqcA1 ARG 215 HB2 -0.24 0.15 0.18 -0.04 1.90 1.94 1iqcA1 ARG 215 HB3 -0.25 -0.09 0.02 -0.04 1.80 1.44 1iqcA1 ARG 215 HG2 -0.29 0.08 -0.07 -0.04 1.67 1.35 1iqcA1 ARG 215 HG3 -0.50 -0.02 -0.11 -0.04 1.67 0.99 1iqcA1 ARG 215 HD2 -0.35 0.11 0.05 -0.04 3.22 2.99 1iqcA1 ARG 215 HD3 -1.24 -0.01 -0.20 -0.04 3.22 1.73 1iqcA1 MET 216 H -0.19 0.42 -0.46 -0.55 8.47 7.69 1iqcA1 MET 216 HA -0.09 -0.08 0.31 -0.75 4.52 3.91 1iqcA1 MET 216 HB2 -0.10 0.07 -0.38 -0.04 2.15 1.70 1iqcA1 MET 216 HB3 -0.10 0.02 -0.16 -0.04 2.03 1.75 1iqcA1 MET 216 HG2 -0.05 0.01 -0.28 -0.04 2.63 2.26 1iqcA1 MET 216 HG3 -0.06 -0.10 -0.47 -0.04 2.56 1.89 1iqcA1 MET 216 HE3 -0.03 0.00 -0.23 -0.04 2.10 1.80 1iqcA1 ASP 217 H -0.10 0.45 -0.36 -0.55 8.40 7.85 1iqcA1 ASP 217 HA -0.04 0.06 0.33 -0.75 4.63 4.22 1iqcA1 ASP 217 HB2 -0.04 0.13 0.03 -0.04 2.71 2.79 1iqcA1 ASP 217 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 1iqcA1 VAL 218 H -0.08 0.32 -0.57 -0.55 8.24 7.36 1iqcA1 VAL 218 HA -0.03 0.16 0.84 -0.75 4.13 4.35 1iqcA1 VAL 218 HB -0.10 0.10 0.11 -0.04 2.12 2.19 1iqcA1 VAL 218 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 1iqcA1 VAL 218 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 1iqcA1 THR 219 H -0.09 0.49 0.22 -0.55 8.28 8.36 1iqcA1 THR 219 HA -0.05 0.22 0.81 -0.75 4.39 4.62 1iqcA1 THR 219 HB -0.05 -0.02 0.07 -0.04 4.32 4.27 1iqcA1 THR 219 HG23 -0.10 0.04 -0.03 -0.04 1.22 1.08 1iqcA1 GLY 220 H -0.06 0.45 0.13 -0.55 8.43 8.40 1iqcA1 GLY 220 HA2 -0.04 0.10 0.29 -0.51 4.01 3.85 1iqcA1 GLY 220 HA3 -0.03 0.10 0.45 -0.51 4.01 4.01 1iqcA1 ASN 221 H -0.05 0.01 -0.61 -0.55 8.53 7.33 1iqcA1 ASN 221 HA -0.03 0.12 0.56 -0.75 4.76 4.66 1iqcA1 ASN 221 HB2 -0.05 -0.04 0.03 -0.04 2.88 2.78 1iqcA1 ASN 221 HB3 -0.04 -0.07 -0.01 -0.04 2.79 2.64 1iqcA1 ASN 221 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.99 1iqcA1 ASN 221 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.62 1iqcA1 GLU 222 H -0.03 0.23 0.19 -0.55 8.60 8.44 1iqcA1 GLU 222 HA -0.04 0.09 0.33 -0.75 4.29 3.91 1iqcA1 GLU 222 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 1iqcA1 GLU 222 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 1iqcA1 GLU 222 HG2 -0.02 0.02 0.06 -0.04 2.34 2.35 1iqcA1 GLU 222 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1iqcA1 ALA 223 H -0.03 0.02 -0.36 -0.55 8.40 7.48 1iqcA1 ALA 223 HA -0.03 0.12 0.35 -0.75 4.34 4.03 1iqcA1 ALA 223 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 1iqcA1 ASP 224 H -0.06 0.52 -0.50 -0.55 8.40 7.81 1iqcA1 ASP 224 HA -0.09 0.20 0.63 -0.75 4.63 4.62 1iqcA1 ASP 224 HB2 -0.10 0.08 -0.08 -0.04 2.71 2.57 1iqcA1 ASP 224 HB3 -0.15 -0.17 -0.05 -0.04 2.70 2.29 1iqcA1 ARG 225 H -0.07 0.50 -0.34 -0.55 8.46 7.99 1iqcA1 ARG 225 HA -0.12 0.01 0.56 -0.75 4.34 4.04 1iqcA1 ARG 225 HB2 -0.05 -0.06 0.15 -0.04 1.90 1.90 1iqcA1 ARG 225 HB3 -0.04 0.09 0.13 -0.04 1.80 1.94 1iqcA1 ARG 225 HG2 -0.03 0.06 -0.13 -0.04 1.67 1.53 1iqcA1 ARG 225 HG3 -0.04 -0.07 0.08 -0.04 1.67 1.60 1iqcA1 ARG 225 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1iqcA1 ARG 225 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 1iqcA1 ASN 226 H -0.22 0.45 0.29 -0.55 8.53 8.50 1iqcA1 ASN 226 HA -0.13 -0.02 0.23 -0.75 4.76 4.09 1iqcA1 ASN 226 HB2 0.02 0.31 0.03 -0.04 2.88 3.19 1iqcA1 ASN 226 HB3 0.14 0.02 0.29 -0.04 2.79 3.20 1iqcA1 ASN 226 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 1iqcA1 ASN 226 HD22 0.03 0.06 -0.11 -0.04 7.74 7.68 1iqcA1 VAL 227 H -0.39 0.35 -0.18 -0.55 8.24 7.46 1iqcA1 VAL 227 HA -0.02 0.21 0.69 -0.75 4.13 4.25 1iqcA1 VAL 227 HB -0.18 -0.02 0.12 -0.04 2.12 2.00 1iqcA1 VAL 227 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.54 1iqcA1 VAL 227 HG23 -0.06 0.03 -0.28 -0.04 0.95 0.60 1iqcA1 PHE 228 H 0.26 0.69 0.26 -0.55 8.34 9.01 1iqcA1 PHE 228 HA 0.18 0.15 1.04 -0.75 4.62 5.25 1iqcA1 PHE 228 HB2 0.27 0.03 -0.02 -0.04 3.15 3.38 1iqcA1 PHE 228 HB3 0.48 0.07 0.16 -0.04 3.06 3.73 1iqcA1 PHE 228 HD2 0.10 0.06 -0.14 -0.04 7.28 7.26 1iqcA1 PHE 228 HE2 -0.22 -0.00 -0.12 -0.04 7.38 6.99 1iqcA1 PHE 228 HZ -0.43 0.18 -0.24 -0.04 7.32 6.78 1iqcA1 LYS 229 H 0.48 0.52 0.26 -0.55 8.42 9.12 1iqcA1 LYS 229 HA 0.15 0.11 0.53 -0.75 4.32 4.35 1iqcA1 LYS 229 HB2 0.24 -0.01 -0.06 -0.04 1.87 1.99 1iqcA1 LYS 229 HB3 0.12 -0.07 0.04 -0.04 1.79 1.84 1iqcA1 LYS 229 HG2 -0.07 0.07 -0.32 -0.04 1.46 1.10 1iqcA1 LYS 229 HG3 -0.13 -0.01 -0.04 -0.04 1.46 1.24 1iqcA1 LYS 229 HD2 -0.10 -0.00 0.06 -0.04 1.69 1.61 1iqcA1 LYS 229 HD3 -0.03 -0.02 -0.11 -0.04 1.68 1.48 1iqcA1 LYS 229 HE2 -0.09 -0.01 0.00 -0.04 2.99 2.85 1iqcA1 LYS 229 HE3 -0.04 0.09 -0.21 -0.04 2.99 2.80 1iqcA1 VAL 230 H 0.00 0.53 0.34 -0.55 8.24 8.56 1iqcA1 VAL 230 HA 0.11 0.09 0.51 -0.75 4.13 4.09 1iqcA1 VAL 230 HB -0.06 -0.23 0.24 -0.04 2.12 2.03 1iqcA1 VAL 230 HG13 -0.25 0.09 -0.12 -0.04 0.97 0.64 1iqcA1 VAL 230 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.89 1iqcA1 PRO 231 HA -0.12 0.03 0.43 -0.51 4.44 4.27 1iqcA1 PRO 231 HB2 0.14 0.05 -0.05 -0.04 2.28 2.38 1iqcA1 PRO 231 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 1iqcA1 PRO 231 HG2 0.39 -0.08 0.07 -0.04 2.03 2.37 1iqcA1 PRO 231 HG3 -0.28 0.05 0.07 -0.04 2.03 1.83 1iqcA1 PRO 231 HD2 0.29 0.05 0.19 -0.04 3.68 4.16 1iqcA1 PRO 231 HD3 0.25 0.25 0.33 -0.04 3.65 4.43 1iqcA1 THR 232 H -0.05 0.07 0.11 -0.55 8.28 7.86 1iqcA1 THR 232 HA 0.06 0.18 0.24 -0.75 4.39 4.12 1iqcA1 THR 232 HB -0.02 -0.01 -0.02 -0.04 4.32 4.22 1iqcA1 THR 232 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 1iqcA1 LEU 233 H 0.04 0.48 0.21 -0.55 8.37 8.55 1iqcA1 LEU 233 HA -0.05 0.13 0.77 -0.75 4.35 4.44 1iqcA1 LEU 233 HB2 -0.10 0.05 0.09 -0.04 1.64 1.64 1iqcA1 LEU 233 HB3 -0.21 -0.16 0.12 -0.04 1.64 1.35 1iqcA1 LEU 233 HG -0.01 0.32 0.03 -0.04 1.64 1.94 1iqcA1 LEU 233 HD13 -0.38 -0.05 -0.02 -0.04 0.93 0.45 1iqcA1 LEU 233 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.59 1iqcA1 ARG 234 H -0.03 0.18 -0.14 -0.55 8.46 7.92 1iqcA1 ARG 234 HA -0.09 0.06 0.50 -0.75 4.34 4.06 1iqcA1 ARG 234 HB2 -0.03 0.02 0.02 -0.04 1.90 1.87 1iqcA1 ARG 234 HB3 -0.04 0.01 0.02 -0.04 1.80 1.75 1iqcA1 ARG 234 HG2 -0.01 0.06 -0.07 -0.04 1.67 1.61 1iqcA1 ARG 234 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1iqcA1 ARG 234 HD2 -0.02 0.02 0.08 -0.04 3.22 3.26 1iqcA1 ARG 234 HD3 -0.05 -0.08 -0.04 -0.04 3.22 3.01 1iqcA1 ASN 235 H -0.08 0.34 -0.06 -0.55 8.53 8.18 1iqcA1 ASN 235 HA -0.05 -0.08 0.27 -0.75 4.76 4.15 1iqcA1 ASN 235 HB2 -0.03 0.29 -0.08 -0.04 2.88 3.02 1iqcA1 ASN 235 HB3 -0.02 -0.03 0.14 -0.04 2.79 2.84 1iqcA1 ASN 235 HD21 -0.03 -0.01 -0.14 -0.04 7.03 6.80 1iqcA1 ASN 235 HD22 -0.04 0.15 -0.33 -0.04 7.74 7.48 1iqcA1 ILE 236 H -0.09 0.45 -0.47 -0.55 8.25 7.59 1iqcA1 ILE 236 HA 0.05 0.14 0.21 -0.75 4.18 3.84 1iqcA1 ILE 236 HB -0.10 0.15 0.03 -0.04 1.89 1.94 1iqcA1 ILE 236 HG12 -0.26 -0.06 -0.06 -0.04 1.49 1.07 1iqcA1 ILE 236 HG13 -0.19 -0.09 -0.11 -0.04 1.21 0.78 1iqcA1 ILE 236 HG23 -0.19 -0.01 -0.11 -0.04 0.93 0.57 1iqcA1 ILE 236 HD13 0.11 0.03 -0.04 -0.04 0.88 0.94 1iqcA1 GLU 237 H -0.04 0.07 -0.42 -0.55 8.60 7.67 1iqcA1 GLU 237 HA 0.10 -0.01 0.33 -0.75 4.29 3.96 1iqcA1 GLU 237 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.01 1iqcA1 GLU 237 HB3 -0.01 0.02 0.00 -0.04 1.99 1.97 1iqcA1 GLU 237 HG2 0.06 0.07 -0.09 -0.04 2.34 2.34 1iqcA1 GLU 237 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1iqcA1 LEU 238 H 0.04 0.52 -0.42 -0.55 8.37 7.96 1iqcA1 LEU 238 HA 0.17 0.15 0.86 -0.75 4.35 4.76 1iqcA1 LEU 238 HB2 -0.03 0.10 0.08 -0.04 1.64 1.75 1iqcA1 LEU 238 HB3 -0.00 0.18 0.16 -0.04 1.64 1.94 1iqcA1 LEU 238 HG 0.00 -0.13 -0.01 -0.04 1.64 1.47 1iqcA1 LEU 238 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.82 1iqcA1 LEU 238 HD23 0.05 -0.01 -0.18 -0.04 0.89 0.70 1iqcA1 THR 239 H 0.03 0.27 -0.26 -0.55 8.28 7.78 1iqcA1 THR 239 HA -0.37 0.27 1.01 -0.75 4.39 4.54 1iqcA1 THR 239 HB -0.07 -0.02 0.10 -0.04 4.32 4.29 1iqcA1 THR 239 HG23 -0.05 0.02 -0.19 -0.04 1.22 0.96 1iqcA1 TYR 240 H -0.66 0.07 -0.24 -0.55 8.29 6.91 1iqcA1 TYR 240 HA -1.48 -0.05 0.20 -0.75 4.56 2.47 1iqcA1 TYR 240 HB2 -0.30 0.05 0.05 -0.04 3.06 2.81 1iqcA1 TYR 240 HB3 -0.27 -0.09 0.03 -0.04 2.98 2.62 1iqcA1 TYR 240 HD2 -0.04 0.06 -0.17 -0.04 7.15 6.96 1iqcA1 TYR 240 HE2 -0.02 0.04 0.05 -0.04 6.85 6.88 1iqcA1 PRO 241 HA -0.37 0.03 0.32 -0.51 4.44 3.92 1iqcA1 PRO 241 HB2 -0.07 0.11 -0.16 -0.04 2.28 2.11 1iqcA1 PRO 241 HB3 -0.05 -0.07 -0.02 -0.04 2.02 1.84 1iqcA1 PRO 241 HG2 -0.08 0.06 -0.17 -0.04 2.03 1.80 1iqcA1 PRO 241 HG3 -0.04 -0.08 -0.25 -0.04 2.03 1.62 1iqcA1 PRO 241 HD2 -0.11 0.12 0.11 -0.04 3.68 3.76 1iqcA1 PRO 241 HD3 -0.01 0.10 -0.32 -0.04 3.65 3.38 1iqcA1 TYR 242 H -0.15 0.83 0.19 -0.55 8.29 8.61 1iqcA1 TYR 242 HA -0.06 0.39 1.00 -0.75 4.56 5.14 1iqcA1 TYR 242 HB2 -0.53 -0.09 0.02 -0.04 3.06 2.42 1iqcA1 TYR 242 HB3 -0.50 -0.07 0.06 -0.04 2.98 2.42 1iqcA1 TYR 242 HD2 -0.09 0.04 -0.27 -0.04 7.15 6.79 1iqcA1 TYR 242 HE2 -0.01 0.02 -0.24 -0.04 6.85 6.59 1iqcA1 PHE 243 H 0.16 0.18 0.11 -0.55 8.34 8.24 1iqcA1 PHE 243 HA 0.06 0.10 0.38 -0.75 4.62 4.40 1iqcA1 PHE 243 HB2 -0.08 0.10 0.29 -0.04 3.15 3.42 1iqcA1 PHE 243 HB3 -0.38 -0.03 0.17 -0.04 3.06 2.78 1iqcA1 PHE 243 HD2 0.05 0.02 -0.02 -0.04 7.28 7.28 1iqcA1 PHE 243 HE2 0.06 0.03 -0.04 -0.04 7.38 7.40 1iqcA1 PHE 243 HZ 0.02 0.14 0.07 -0.04 7.32 7.52 1iqcA1 HIS 244 H -0.38 0.17 0.16 -0.55 8.41 7.81 1iqcA1 HIS 244 HA -1.00 0.19 0.41 -0.75 4.63 3.48 1iqcA1 HIS 244 HB2 -1.74 -0.00 0.15 -0.04 3.26 1.63 1iqcA1 HIS 244 HB3 -2.34 0.04 0.15 -0.04 3.20 1.00 1iqcA1 HIS 244 HD2 -0.33 -0.01 -0.15 -0.04 6.97 6.44 1iqcA1 HIS 244 HE1 -0.09 0.09 -0.02 -0.04 7.75 7.68 1iqcA1 ASP 245 H -0.54 -0.00 -0.27 -0.55 8.40 7.04 1iqcA1 ASP 245 HA -0.20 0.25 0.85 -0.75 4.63 4.77 1iqcA1 ASP 245 HB2 -0.12 0.02 0.13 -0.04 2.71 2.71 1iqcA1 ASP 245 HB3 -0.39 0.00 0.04 -0.04 2.70 2.31 1iqcA1 GLY 246 H -0.08 0.38 -0.40 -0.55 8.43 7.79 1iqcA1 GLY 246 HA2 -0.02 0.15 -0.02 -0.51 4.01 3.61 1iqcA1 GLY 246 HA3 -0.03 0.12 0.36 -0.51 4.01 3.95 1iqcA1 GLY 247 H 0.09 -0.08 -0.30 -0.55 8.43 7.59 1iqcA1 GLY 247 HA2 0.05 0.11 0.30 -0.51 4.01 3.96 1iqcA1 GLY 247 HA3 0.14 -0.03 0.21 -0.51 4.01 3.83 1iqcA1 ALA 248 H 0.12 0.43 -0.16 -0.55 8.40 8.24 1iqcA1 ALA 248 HA 0.12 0.10 0.81 -0.75 4.34 4.62 1iqcA1 ALA 248 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 1iqcA1 ALA 249 H 0.06 0.18 0.12 -0.55 8.40 8.22 1iqcA1 ALA 249 HA 0.01 0.16 0.49 -0.75 4.34 4.25 1iqcA1 ALA 249 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1iqcA1 THR 250 H 0.09 0.01 -0.07 -0.55 8.28 7.76 1iqcA1 THR 250 HA 0.15 0.39 1.02 -0.75 4.39 5.20 1iqcA1 THR 250 HB 0.02 -0.05 0.12 -0.04 4.32 4.38 1iqcA1 THR 250 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 1iqcA1 LEU 251 H 0.04 0.26 0.14 -0.55 8.37 8.26 1iqcA1 LEU 251 HA -0.41 0.16 0.43 -0.75 4.35 3.77 1iqcA1 LEU 251 HB2 -0.09 -0.03 0.10 -0.04 1.64 1.59 1iqcA1 LEU 251 HB3 -0.18 0.01 -0.03 -0.04 1.64 1.40 1iqcA1 LEU 251 HG -0.06 0.05 -0.02 -0.04 1.64 1.57 1iqcA1 LEU 251 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.77 1iqcA1 LEU 251 HD23 -0.63 0.03 -0.12 -0.04 0.89 0.13 1iqcA1 GLU 252 H -0.03 0.11 -0.11 -0.55 8.60 8.03 1iqcA1 GLU 252 HA -0.03 0.10 0.33 -0.75 4.29 3.94 1iqcA1 GLU 252 HB2 0.00 -0.04 0.04 -0.04 2.09 2.06 1iqcA1 GLU 252 HB3 0.01 0.05 -0.05 -0.04 1.99 1.95 1iqcA1 GLU 252 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 1iqcA1 GLU 252 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 1iqcA1 GLN 253 H 0.02 0.05 -0.31 -0.55 8.47 7.69 1iqcA1 GLN 253 HA 0.07 0.07 0.37 -0.75 4.36 4.12 1iqcA1 GLN 253 HB2 0.06 -0.01 0.08 -0.04 2.15 2.25 1iqcA1 GLN 253 HB3 0.07 0.02 0.08 -0.04 2.02 2.14 1iqcA1 GLN 253 HG2 0.17 0.03 -0.22 -0.04 2.40 2.34 1iqcA1 GLN 253 HG3 0.11 0.01 0.04 -0.04 2.39 2.51 1iqcA1 GLN 253 HE21 0.10 0.14 0.04 -0.04 6.97 7.21 1iqcA1 GLN 253 HE22 0.17 -0.00 -0.04 -0.04 7.69 7.77 1iqcA1 ALA 254 H -0.05 0.41 -0.23 -0.55 8.40 7.98 1iqcA1 ALA 254 HA 0.08 0.02 0.37 -0.75 4.34 4.06 1iqcA1 ALA 254 HB3 -0.41 0.03 0.05 -0.04 1.41 1.05 1iqcA1 VAL 255 H -0.04 0.68 -0.11 -0.55 8.24 8.23 1iqcA1 VAL 255 HA 0.08 0.05 0.41 -0.75 4.13 3.92 1iqcA1 VAL 255 HB -0.03 0.05 0.14 -0.04 2.12 2.24 1iqcA1 VAL 255 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 1iqcA1 VAL 255 HG23 -0.07 0.03 -0.03 -0.04 0.95 0.83 1iqcA1 GLU 256 H 0.09 0.56 -0.12 -0.55 8.60 8.58 1iqcA1 GLU 256 HA 0.23 -0.02 0.42 -0.75 4.29 4.17 1iqcA1 GLU 256 HB2 0.11 0.07 0.14 -0.04 2.09 2.37 1iqcA1 GLU 256 HB3 0.11 -0.02 0.04 -0.04 1.99 2.08 1iqcA1 GLU 256 HG2 0.10 -0.08 0.01 -0.04 2.34 2.32 1iqcA1 GLU 256 HG3 0.06 0.53 0.14 -0.04 2.34 3.03 1iqcA1 THR 257 H 0.18 0.59 -0.11 -0.55 8.28 8.39 1iqcA1 THR 257 HA 0.14 0.01 0.43 -0.75 4.39 4.22 1iqcA1 THR 257 HB 0.38 0.11 0.15 -0.04 4.32 4.92 1iqcA1 THR 257 HG23 0.13 -0.01 -0.11 -0.04 1.22 1.19 1iqcA1 MET 258 H 0.24 0.57 -0.14 -0.55 8.47 8.60 1iqcA1 MET 258 HA 0.13 -0.01 0.43 -0.75 4.52 4.31 1iqcA1 MET 258 HB2 0.20 0.10 0.20 -0.04 2.15 2.61 1iqcA1 MET 258 HB3 0.19 -0.02 -0.03 -0.04 2.03 2.13 1iqcA1 MET 258 HG2 0.38 -0.02 0.05 -0.04 2.63 3.00 1iqcA1 MET 258 HG3 0.27 -0.01 -0.02 -0.04 2.56 2.76 1iqcA1 MET 258 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1iqcA1 GLY 259 H 0.24 0.58 -0.09 -0.55 8.43 8.61 1iqcA1 GLY 259 HA2 0.13 0.00 0.42 -0.51 4.01 4.05 1iqcA1 GLY 259 HA3 0.19 0.05 0.36 -0.51 4.01 4.09 1iqcA1 ARG 260 H 0.08 0.43 -0.18 -0.55 8.46 8.23 1iqcA1 ARG 260 HA -0.08 0.04 0.41 -0.75 4.34 3.96 1iqcA1 ARG 260 HB2 0.03 0.09 0.16 -0.04 1.90 2.14 1iqcA1 ARG 260 HB3 0.06 0.02 0.19 -0.04 1.80 2.02 1iqcA1 ARG 260 HG2 0.01 0.01 -0.17 -0.04 1.67 1.47 1iqcA1 ARG 260 HG3 -0.03 -0.04 -0.05 -0.04 1.67 1.51 1iqcA1 ARG 260 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.12 1iqcA1 ARG 260 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1iqcA1 ILE 261 H 0.08 0.64 0.14 -0.55 8.25 8.56 1iqcA1 ILE 261 HA 0.13 0.13 0.67 -0.75 4.18 4.36 1iqcA1 ILE 261 HB 0.11 0.12 0.14 -0.04 1.89 2.22 1iqcA1 ILE 261 HG12 0.07 0.31 0.07 -0.04 1.49 1.90 1iqcA1 ILE 261 HG13 0.07 -0.06 -0.19 -0.04 1.21 0.98 1iqcA1 ILE 261 HG23 0.09 0.01 -0.04 -0.04 0.93 0.95 1iqcA1 ILE 261 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1iqcA1 GLN 262 H 0.10 0.46 -0.11 -0.55 8.47 8.37 1iqcA1 GLN 262 HA 0.18 0.02 1.03 -0.75 4.36 4.83 1iqcA1 GLN 262 HB2 0.12 0.26 0.15 -0.04 2.15 2.63 1iqcA1 GLN 262 HB3 0.11 0.00 0.06 -0.04 2.02 2.15 1iqcA1 GLN 262 HG2 0.08 -0.05 0.08 -0.04 2.40 2.46 1iqcA1 GLN 262 HG3 0.11 -0.01 0.06 -0.04 2.39 2.52 1iqcA1 GLN 262 HE21 0.07 0.59 0.24 -0.04 6.97 7.83 1iqcA1 GLN 262 HE22 0.08 -0.02 0.04 -0.04 7.69 7.75 1iqcA1 LEU 263 H 0.04 0.22 0.02 -0.55 8.37 8.10 1iqcA1 LEU 263 HA 0.14 0.24 0.99 -0.75 4.35 4.97 1iqcA1 LEU 263 HB2 -0.10 0.05 0.11 -0.04 1.64 1.66 1iqcA1 LEU 263 HB3 -0.06 0.09 0.10 -0.04 1.64 1.73 1iqcA1 LEU 263 HG 0.07 -0.03 -0.16 -0.04 1.64 1.47 1iqcA1 LEU 263 HD13 0.05 0.02 -0.23 -0.04 0.93 0.73 1iqcA1 LEU 263 HD23 0.05 0.07 -0.26 -0.04 0.89 0.71 1iqcA1 ASN 264 H -0.24 0.15 -0.00 -0.55 8.53 7.89 1iqcA1 ASN 264 HA -0.43 0.14 0.39 -0.75 4.76 4.10 1iqcA1 ASN 264 HB2 -2.95 -0.04 -0.18 -0.04 2.88 -0.34 1iqcA1 ASN 264 HB3 -0.92 0.21 0.28 -0.04 2.79 2.33 1iqcA1 ASN 264 HD21 -0.17 -0.07 0.05 -0.04 7.03 6.81 1iqcA1 ASN 264 HD22 -0.33 0.03 0.08 -0.04 7.74 7.48 1iqcA1 ARG 265 H -0.26 0.66 0.03 -0.55 8.46 8.34 1iqcA1 ARG 265 HA -0.29 0.14 0.80 -0.75 4.34 4.23 1iqcA1 ARG 265 HB2 -0.31 0.16 -0.12 -0.04 1.90 1.58 1iqcA1 ARG 265 HB3 -0.48 -0.03 0.04 -0.04 1.80 1.29 1iqcA1 ARG 265 HG2 -1.10 -0.03 -0.11 -0.04 1.67 0.39 1iqcA1 ARG 265 HG3 -1.19 -0.12 -0.49 -0.04 1.67 -0.17 1iqcA1 ARG 265 HD2 -0.29 -0.04 -0.03 -0.04 3.22 2.82 1iqcA1 ARG 265 HD3 -0.24 0.12 -0.02 -0.04 3.22 3.04 1iqcA1 GLU 266 H -0.24 0.22 0.02 -0.55 8.60 8.05 1iqcA1 GLU 266 HA -0.13 0.15 0.79 -0.75 4.29 4.35 1iqcA1 GLU 266 HB2 -0.10 0.04 0.03 -0.04 2.09 2.01 1iqcA1 GLU 266 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.94 1iqcA1 GLU 266 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.23 1iqcA1 GLU 266 HG3 -0.04 0.04 -0.04 -0.04 2.34 2.25 1iqcA1 PHE 267 H -0.03 0.22 0.04 -0.55 8.34 8.03 1iqcA1 PHE 267 HA -0.01 0.07 0.55 -0.75 4.62 4.48 1iqcA1 PHE 267 HB2 0.01 0.00 0.05 -0.04 3.15 3.17 1iqcA1 PHE 267 HB3 0.01 -0.07 -0.06 -0.04 3.06 2.90 1iqcA1 PHE 267 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.20 1iqcA1 PHE 267 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 1iqcA1 PHE 267 HZ -0.02 0.06 -0.07 -0.04 7.32 7.25 1iqcA1 ASN 268 H 0.15 0.09 0.19 -0.55 8.53 8.42 1iqcA1 ASN 268 HA 0.06 0.22 0.59 -0.75 4.76 4.87 1iqcA1 ASN 268 HB2 0.04 -0.02 0.17 -0.04 2.88 3.02 1iqcA1 ASN 268 HB3 0.04 0.16 0.12 -0.04 2.79 3.08 1iqcA1 ASN 268 HD21 0.05 0.03 0.04 -0.04 7.03 7.10 1iqcA1 ASN 268 HD22 0.04 0.13 0.07 -0.04 7.74 7.94 1iqcA1 LYS 269 H 0.04 0.22 0.15 -0.55 8.42 8.27 1iqcA1 LYS 269 HA 0.03 0.10 0.31 -0.75 4.32 4.01 1iqcA1 LYS 269 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 1iqcA1 LYS 269 HB3 0.02 -0.00 0.09 -0.04 1.79 1.85 1iqcA1 LYS 269 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.27 1iqcA1 LYS 269 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 1iqcA1 LYS 269 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1iqcA1 LYS 269 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1iqcA1 LYS 269 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1iqcA1 LYS 269 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1iqcA1 ASP 270 H 0.02 0.09 -0.23 -0.55 8.40 7.74 1iqcA1 ASP 270 HA -0.00 0.11 0.45 -0.75 4.63 4.43 1iqcA1 ASP 270 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 1iqcA1 ASP 270 HB3 0.02 -0.01 0.04 -0.04 2.70 2.70 1iqcA1 GLU 271 H 0.03 0.11 -0.17 -0.55 8.60 8.02 1iqcA1 GLU 271 HA -0.04 0.08 0.39 -0.75 4.29 3.98 1iqcA1 GLU 271 HB2 0.13 0.03 0.11 -0.04 2.09 2.32 1iqcA1 GLU 271 HB3 -0.02 0.08 0.01 -0.04 1.99 2.02 1iqcA1 GLU 271 HG2 0.06 0.07 0.01 -0.04 2.34 2.43 1iqcA1 GLU 271 HG3 0.07 -0.12 0.06 -0.04 2.34 2.31 1iqcA1 VAL 272 H -0.01 0.49 -0.23 -0.55 8.24 7.94 1iqcA1 VAL 272 HA -0.20 0.06 0.32 -0.75 4.13 3.56 1iqcA1 VAL 272 HB -0.00 0.08 0.05 -0.04 2.12 2.22 1iqcA1 VAL 272 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 1iqcA1 VAL 272 HG23 0.07 0.05 -0.14 -0.04 0.95 0.89 1iqcA1 SER 273 H -0.03 0.50 -0.19 -0.55 8.46 8.20 1iqcA1 SER 273 HA -0.04 -0.02 0.35 -0.75 4.49 4.03 1iqcA1 SER 273 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.92 1iqcA1 SER 273 HB3 -0.02 0.10 0.15 -0.04 3.93 4.12 1iqcA1 LYS 274 H -0.05 0.42 -0.32 -0.55 8.42 7.92 1iqcA1 LYS 274 HA -0.03 -0.01 0.48 -0.75 4.32 4.01 1iqcA1 LYS 274 HB2 -0.06 0.12 0.14 -0.04 1.87 2.04 1iqcA1 LYS 274 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.71 1iqcA1 LYS 274 HG2 -0.02 -0.11 0.05 -0.04 1.46 1.34 1iqcA1 LYS 274 HG3 -0.02 0.13 0.05 -0.04 1.46 1.57 1iqcA1 LYS 274 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.51 1iqcA1 LYS 274 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1iqcA1 LYS 274 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1iqcA1 LYS 274 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1iqcA1 ILE 275 H -0.11 0.57 -0.03 -0.55 8.25 8.13 1iqcA1 ILE 275 HA 0.03 0.04 0.44 -0.75 4.18 3.94 1iqcA1 ILE 275 HB -0.16 0.05 0.14 -0.04 1.89 1.88 1iqcA1 ILE 275 HG12 -0.11 0.06 0.03 -0.04 1.49 1.44 1iqcA1 ILE 275 HG13 -0.23 0.09 0.09 -0.04 1.21 1.11 1iqcA1 ILE 275 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.83 1iqcA1 ILE 275 HD13 -0.79 -0.02 -0.12 -0.04 0.88 -0.08 1iqcA1 VAL 276 H -0.07 0.64 -0.15 -0.55 8.24 8.11 1iqcA1 VAL 276 HA -0.11 0.02 0.33 -0.75 4.13 3.61 1iqcA1 VAL 276 HB -0.06 0.11 0.11 -0.04 2.12 2.24 1iqcA1 VAL 276 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.69 1iqcA1 VAL 276 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.70 1iqcA1 ALA 277 H -0.05 0.52 -0.24 -0.55 8.40 8.10 1iqcA1 ALA 277 HA -0.06 0.00 0.38 -0.75 4.34 3.91 1iqcA1 ALA 277 HB3 -0.03 0.03 0.04 -0.04 1.41 1.42 1iqcA1 PHE 278 H 0.04 0.47 -0.28 -0.55 8.34 8.02 1iqcA1 PHE 278 HA -0.19 -0.04 0.46 -0.75 4.62 4.11 1iqcA1 PHE 278 HB2 -0.17 0.06 0.12 -0.04 3.15 3.12 1iqcA1 PHE 278 HB3 -0.19 0.15 0.13 -0.04 3.06 3.10 1iqcA1 PHE 278 HD2 -0.43 0.00 -0.04 -0.04 7.28 6.77 1iqcA1 PHE 278 HE2 -2.10 0.01 -0.09 -0.04 7.38 5.15 1iqcA1 PHE 278 HZ -0.90 0.04 -0.10 -0.04 7.32 6.32 1iqcA1 LEU 279 H -0.28 0.55 -0.09 -0.55 8.37 8.01 1iqcA1 LEU 279 HA -0.96 0.06 0.36 -0.75 4.35 3.06 1iqcA1 LEU 279 HB2 -0.26 0.08 0.13 -0.04 1.64 1.56 1iqcA1 LEU 279 HB3 -0.32 -0.04 0.00 -0.04 1.64 1.24 1iqcA1 LEU 279 HG -0.19 0.20 -0.02 -0.04 1.64 1.59 1iqcA1 LEU 279 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.61 1iqcA1 LEU 279 HD23 -0.50 0.00 -0.03 -0.04 0.89 0.33 1iqcA1 LYS 280 H -0.22 0.47 -0.28 -0.55 8.42 7.84 1iqcA1 LYS 280 HA -0.15 -0.03 0.48 -0.75 4.32 3.88 1iqcA1 LYS 280 HB2 -0.10 0.15 0.13 -0.04 1.87 2.01 1iqcA1 LYS 280 HB3 -0.08 -0.03 0.11 -0.04 1.79 1.75 1iqcA1 LYS 280 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.37 1iqcA1 LYS 280 HG3 -0.11 0.08 0.03 -0.04 1.46 1.42 1iqcA1 LYS 280 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 1iqcA1 LYS 280 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1iqcA1 LYS 280 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 1iqcA1 LYS 280 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1iqcA1 THR 281 H -0.29 0.50 -0.39 -0.55 8.28 7.56 1iqcA1 THR 281 HA -0.08 0.11 0.63 -0.75 4.39 4.30 1iqcA1 THR 281 HB 0.01 -0.17 0.17 -0.04 4.32 4.29 1iqcA1 THR 281 HG23 -0.06 0.06 0.08 -0.04 1.22 1.26 1iqcA1 LEU 282 H -0.28 0.44 -0.55 -0.55 8.37 7.43 1iqcA1 LEU 282 HA -0.10 0.05 0.68 -0.75 4.35 4.22 1iqcA1 LEU 282 HB2 -0.29 0.19 0.17 -0.04 1.64 1.66 1iqcA1 LEU 282 HB3 -0.20 -0.08 0.13 -0.04 1.64 1.45 1iqcA1 LEU 282 HG -0.90 0.09 -0.01 -0.04 1.64 0.78 1iqcA1 LEU 282 HD13 -0.58 -0.00 -0.10 -0.04 0.93 0.21 1iqcA1 LEU 282 HD23 -0.45 -0.02 -0.14 -0.04 0.89 0.24 1iqcA1 THR 283 H -0.09 0.33 -0.24 -0.55 8.28 7.72 1iqcA1 THR 283 HA -0.05 -0.05 0.65 -0.75 4.39 4.19 1iqcA1 THR 283 HB -0.04 0.04 0.19 -0.04 4.32 4.47 1iqcA1 THR 283 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 1iqcA1 GLY 284 H -0.03 0.10 0.11 -0.55 8.43 8.06 1iqcA1 GLY 284 HA2 -0.01 0.05 0.55 -0.51 4.01 4.09 1iqcA1 GLY 284 HA3 -0.02 0.26 0.19 -0.51 4.01 3.94 1iqcA1 ASP 285 H -0.01 0.63 -0.04 -0.55 8.40 8.43 1iqcA1 ASP 285 HA -0.02 -0.02 0.45 -0.75 4.63 4.29 1iqcA1 ASP 285 HB2 -0.02 0.02 0.11 -0.04 2.71 2.79 1iqcA1 ASP 285 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 1iqcA1 GLN 286 H -0.03 0.05 0.14 -0.55 8.47 8.09 1iqcA1 GLN 286 HA -0.03 0.10 0.46 -0.75 4.36 4.13 1iqcA1 GLN 286 HB2 -0.04 -0.04 0.05 -0.04 2.15 2.08 1iqcA1 GLN 286 HB3 -0.04 0.09 0.08 -0.04 2.02 2.11 1iqcA1 GLN 286 HG2 -0.02 0.02 0.04 -0.04 2.40 2.39 1iqcA1 GLN 286 HG3 -0.02 -0.00 -0.03 -0.04 2.39 2.30 1iqcA1 GLN 286 HE21 -0.02 -0.12 -0.15 -0.04 6.97 6.63 1iqcA1 GLN 286 HE22 -0.02 0.43 -0.16 -0.04 7.69 7.90 1iqcA1 PRO 287 HA -0.01 0.03 0.36 -0.51 4.44 4.31 1iqcA1 PRO 287 HB2 -0.25 0.01 0.06 -0.04 2.28 2.06 1iqcA1 PRO 287 HB3 0.17 0.00 0.02 -0.04 2.02 2.17 1iqcA1 PRO 287 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 1iqcA1 PRO 287 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 1iqcA1 PRO 287 HD2 -0.04 0.19 0.19 -0.04 3.68 3.98 1iqcA1 PRO 287 HD3 -0.03 0.10 0.17 -0.04 3.65 3.85 1iqcA1 ASP 288 H 0.00 0.17 0.09 -0.55 8.40 8.12 1iqcA1 ASP 288 HA -0.18 0.17 0.93 -0.75 4.63 4.80 1iqcA1 ASP 288 HB2 -0.05 0.10 -0.01 -0.04 2.71 2.71 1iqcA1 ASP 288 HB3 -0.00 -0.03 0.19 -0.04 2.70 2.82 1iqcA1 PHE 289 H -0.43 0.37 0.04 -0.55 8.34 7.77 1iqcA1 PHE 289 HA -0.01 0.06 0.51 -0.75 4.62 4.44 1iqcA1 PHE 289 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.16 1iqcA1 PHE 289 HB3 0.03 0.10 -0.09 -0.04 3.06 3.05 1iqcA1 PHE 289 HD2 0.00 0.15 -0.43 -0.04 7.28 6.96 1iqcA1 PHE 289 HE2 -0.01 -0.00 -0.11 -0.04 7.38 7.21 1iqcA1 PHE 289 HZ 0.47 -0.04 -0.07 -0.04 7.32 7.64 1iqcA1 LYS 290 H 0.16 0.09 0.09 -0.55 8.42 8.21 1iqcA1 LYS 290 HA 0.04 0.05 0.49 -0.75 4.32 4.14 1iqcA1 LYS 290 HB2 0.03 -0.01 0.02 -0.04 1.87 1.86 1iqcA1 LYS 290 HB3 0.01 0.08 -0.01 -0.04 1.79 1.84 1iqcA1 LYS 290 HG2 0.04 -0.05 0.04 -0.04 1.46 1.45 1iqcA1 LYS 290 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1iqcA1 LYS 290 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1iqcA1 LYS 290 HD3 0.01 0.01 -0.06 -0.04 1.68 1.61 1iqcA1 LYS 290 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1iqcA1 LYS 290 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1iqcA1 LEU 291 H 0.00 0.06 0.13 -0.55 8.37 8.02 1iqcA1 LEU 291 HA -0.08 0.09 0.38 -0.75 4.35 3.99 1iqcA1 LEU 291 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.69 1iqcA1 LEU 291 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.61 1iqcA1 LEU 291 HG -0.06 0.22 -0.20 -0.04 1.64 1.55 1iqcA1 LEU 291 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 1iqcA1 LEU 291 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 1iqcA1 PRO 292 HA -0.14 0.01 0.40 -0.51 4.44 4.20 1iqcA1 PRO 292 HB2 -0.19 0.00 -0.04 -0.04 2.28 2.01 1iqcA1 PRO 292 HB3 -0.19 -0.01 -0.06 -0.04 2.02 1.72 1iqcA1 PRO 292 HG2 -0.95 0.05 -0.03 -0.04 2.03 1.06 1iqcA1 PRO 292 HG3 -0.48 0.06 -0.02 -0.04 2.03 1.55 1iqcA1 PRO 292 HD2 -0.78 0.05 0.17 -0.04 3.68 3.07 1iqcA1 PRO 292 HD3 -0.41 0.15 0.19 -0.04 3.65 3.53 1iqcA1 ILE 293 H -0.08 0.16 0.12 -0.55 8.25 7.90 1iqcA1 ILE 293 HA -0.03 0.14 0.80 -0.75 4.18 4.33 1iqcA1 ILE 293 HB -0.05 -0.05 0.14 -0.04 1.89 1.89 1iqcA1 ILE 293 HG12 -0.04 0.10 -0.09 -0.04 1.49 1.42 1iqcA1 ILE 293 HG13 -0.03 -0.06 -0.02 -0.04 1.21 1.07 1iqcA1 ILE 293 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1iqcA1 ILE 293 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 1iqcA1 LEU 294 H -0.02 0.17 0.05 -0.55 8.37 8.02 1iqcA1 LEU 294 HA -0.11 0.15 0.71 -0.75 4.35 4.35 1iqcA1 LEU 294 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.59 1iqcA1 LEU 294 HB3 0.02 0.04 0.01 -0.04 1.64 1.66 1iqcA1 LEU 294 HG 0.03 0.02 -0.16 -0.04 1.64 1.48 1iqcA1 LEU 294 HD13 0.13 0.01 -0.13 -0.04 0.93 0.89 1iqcA1 LEU 294 HD23 0.06 0.00 -0.22 -0.04 0.89 0.69 1iqcA1 PRO 295 HA -0.08 0.10 0.49 -0.51 4.44 4.44 1iqcA1 PRO 295 HB2 -0.10 0.06 0.00 -0.04 2.28 2.20 1iqcA1 PRO 295 HB3 -0.18 -0.04 0.07 -0.04 2.02 1.84 1iqcA1 PRO 295 HG2 -0.32 0.06 0.03 -0.04 2.03 1.76 1iqcA1 PRO 295 HG3 -0.84 -0.05 -0.01 -0.04 2.03 1.09 1iqcA1 PRO 295 HD2 -0.43 0.07 0.17 -0.04 3.68 3.45 1iqcA1 PRO 295 HD3 -0.40 0.16 0.13 -0.04 3.65 3.50 1iqcA1 PRO 296 HA 0.02 0.07 0.54 -0.51 4.44 4.56 1iqcA1 PRO 296 HB2 0.01 0.16 0.06 -0.04 2.28 2.47 1iqcA1 PRO 296 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1iqcA1 PRO 296 HG2 0.00 -0.00 0.03 -0.04 2.03 2.02 1iqcA1 PRO 296 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 1iqcA1 PRO 296 HD2 -0.03 -0.01 0.21 -0.04 3.68 3.81 1iqcA1 PRO 296 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 1iqcA1 SER 297 H 0.03 0.08 0.17 -0.55 8.46 8.20 1iqcA1 SER 297 HA 0.05 0.08 0.52 -0.75 4.49 4.38 1iqcA1 SER 297 HB2 0.04 -0.04 0.07 -0.04 3.95 3.98 1iqcA1 SER 297 HB3 0.04 0.08 0.07 -0.04 3.93 4.08 1iqcA1 ASN 298 H 0.03 0.12 0.16 -0.55 8.53 8.29 1iqcA1 ASN 298 HA 0.02 0.24 0.82 -0.75 4.76 5.08 1iqcA1 ASN 298 HB2 0.01 -0.13 0.21 -0.04 2.88 2.93 1iqcA1 ASN 298 HB3 0.02 0.11 -0.02 -0.04 2.79 2.86 1iqcA1 ASN 298 HD21 0.03 0.60 0.08 -0.04 7.03 7.70 1iqcA1 ASN 298 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1iqcA1 ASN 299 H 0.01 0.16 0.15 -0.55 8.53 8.31 1iqcA1 ASN 299 HA 0.01 0.13 0.37 -0.75 4.76 4.52 1iqcA1 ASN 299 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1iqcA1 ASN 299 HB3 0.01 0.04 0.09 -0.04 2.79 2.88 1iqcA1 ASN 299 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1iqcA1 ASN 299 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1iqcA1 ASP 300 H 0.01 -0.01 -0.40 -0.55 8.40 7.46 1iqcA1 ASP 300 HA 0.01 0.14 0.63 -0.75 4.63 4.65 1iqcA1 ASP 300 HB2 0.01 0.05 0.05 -0.04 2.71 2.78 1iqcA1 ASP 300 HB3 0.01 0.02 0.10 -0.04 2.70 2.78 1iqcA1 THR 301 H 0.02 0.34 -0.24 -0.55 8.28 7.85 1iqcA1 THR 301 HA 0.02 0.16 0.56 -0.75 4.39 4.37 1iqcA1 THR 301 HB 0.03 0.05 0.08 -0.04 4.32 4.43 1iqcA1 THR 301 HG23 0.04 0.08 0.00 -0.04 1.22 1.30 1iqcA1 PRO 302 HA 0.01 -0.02 0.42 -0.51 4.44 4.34 1iqcA1 PRO 302 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1iqcA1 PRO 302 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 1iqcA1 PRO 302 HG2 -0.00 -0.04 -0.00 -0.04 2.03 1.95 1iqcA1 PRO 302 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1iqcA1 PRO 302 HD2 0.01 0.03 0.13 -0.04 3.68 3.81 1iqcA1 PRO 302 HD3 0.00 0.28 0.20 -0.04 3.65 4.09 1iqcA1 ARG 303 H 0.02 0.04 0.17 -0.55 8.46 8.13 1iqcA1 ARG 303 HA 0.03 0.08 0.59 -0.75 4.34 4.28 1iqcA1 ARG 303 HB2 0.02 -0.06 0.13 -0.04 1.90 1.95 1iqcA1 ARG 303 HB3 0.03 0.04 0.06 -0.04 1.80 1.89 1iqcA1 ARG 303 HG2 0.02 -0.01 0.00 -0.04 1.67 1.64 1iqcA1 ARG 303 HG3 0.02 0.15 0.04 -0.04 1.67 1.84 1iqcA1 ARG 303 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 1iqcA1 ARG 303 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1iqcA1 SER 304 H 0.03 0.05 0.15 -0.55 8.46 8.14 1iqcA1 SER 304 HA 0.03 0.14 0.32 -0.75 4.49 4.23 1iqcA1 SER 304 HB2 0.03 -0.09 0.07 -0.04 3.95 3.91 1iqcA1 SER 304 HB3 0.03 0.25 -0.17 -0.04 3.93 3.99 1iqcA1 GLN 305 H 0.03 0.79 0.23 -0.55 8.47 8.97 1iqcA1 GLN 305 HA 0.03 0.11 0.91 -0.75 4.36 4.65 1iqcA1 GLN 305 HB2 0.03 0.03 0.17 -0.04 2.15 2.34 1iqcA1 GLN 305 HB3 0.04 -0.20 0.11 -0.04 2.02 1.93 1iqcA1 GLN 305 HG2 0.02 0.05 -0.16 -0.04 2.40 2.27 1iqcA1 GLN 305 HG3 0.01 0.17 -0.06 -0.04 2.39 2.47 1iqcA1 GLN 305 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.86 1iqcA1 GLN 305 HE22 -0.00 0.08 0.01 -0.04 7.69 7.73 1iqcA1 PRO 306 HA -0.10 0.02 0.58 -0.51 4.44 4.43 1iqcA1 PRO 306 HB2 -1.06 0.01 -0.01 -0.04 2.28 1.18 1iqcA1 PRO 306 HB3 -0.29 0.13 0.12 -0.04 2.02 1.94 1iqcA1 PRO 306 HG2 -0.33 -0.07 0.06 -0.04 2.03 1.66 1iqcA1 PRO 306 HG3 -0.17 0.06 0.02 -0.04 2.03 1.90 1iqcA1 PRO 306 HD2 -0.02 0.20 -0.07 -0.04 3.68 3.76 1iqcA1 PRO 306 HD3 -0.04 0.22 -0.17 -0.04 3.65 3.61 1iqcA1 TYR 307 H -0.04 0.00 -0.12 -0.55 8.29 7.59 1iqcA1 TYR 307 HA -0.00 0.30 1.03 -0.75 4.56 5.14 1iqcA1 TYR 307 HB2 0.00 -0.03 -0.02 -0.04 3.06 2.97 1iqcA1 TYR 307 HB3 -0.01 0.02 0.05 -0.04 2.98 3.00 1iqcA1 TYR 307 HD2 -0.03 0.03 -0.03 -0.04 7.15 7.08 1iqcA1 TYR 307 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 1iqcA1 GLU 308 H 0.10 -0.05 -0.15 -0.55 8.60 7.96 1iqcA1 GLU 308 HA 0.08 0.15 0.37 -0.75 4.29 4.14 1iqcA1 GLU 308 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 1iqcA1 GLU 308 HB3 0.07 -0.04 0.05 -0.04 1.99 2.03 1iqcA1 GLU 308 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 1iqcA1 GLU 308 HG3 0.04 0.02 0.02 -0.04 2.34 2.39