============================================================================= 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. TRP 14 1.040 18.834 28.350 24.473 -99.200 -91.000 TRP6 14 1.020 19.217 29.884 26.216 -99.200 -91.000 PHE 26 1.000 20.035 16.727 9.486 -99.200 -91.000 PHE 35 1.000 27.877 12.570 28.820 -99.200 -91.000 TYR 36 0.840 20.797 12.086 28.033 -99.200 -91.000 HIS 42 0.900 10.356 17.197 11.428 -99.200 -91.000 TYR 45 0.840 11.270 9.435 9.848 -99.200 -91.000 PHE 50 1.000 21.647 12.686 13.551 -99.200 -91.000 HIS 69 0.900 30.140 17.617 21.880 -99.200 -91.000 HIS 77 0.900 6.721 9.499 21.910 -99.200 -91.000 PHE 80 1.000 7.469 11.047 13.635 -99.200 -91.000 TYR 85 0.840 5.477 15.906 10.023 -99.200 -91.000 PHE 87 1.000 2.296 10.924 21.046 -99.200 -91.000 PHE 100 1.000 27.057 22.606 29.805 -99.200 -91.000 TRP 114 1.040 6.341 28.239 37.426 -99.200 -91.000 TRP6 114 1.020 8.243 28.641 36.067 -99.200 -91.000 PHE 130 1.000 23.208 28.168 12.504 -99.200 -91.000 HIS 134 0.900 13.267 32.985 -0.107 -99.200 -91.000 TYR 150 0.840 3.562 30.758 24.351 -99.200 -91.000 PHE 162 1.000 -1.820 18.425 7.067 -99.200 -91.000 PHE 169 1.000 3.752 25.848 21.559 -99.200 -91.000 TYR 173 0.840 4.472 38.116 14.779 -99.200 -91.000 HIS 189 0.900 8.290 28.373 21.665 -99.200 -91.000 PHE 193 1.000 8.614 34.241 35.602 -99.200 -91.000 TYR 197 0.840 16.006 33.733 27.191 -99.200 -91.000 PHE 198 1.000 12.557 28.289 33.184 -99.200 -91.000 TRP 205 1.040 3.279 20.069 12.260 -99.200 -91.000 TRP6 205 1.020 1.213 20.910 11.480 -99.200 -91.000 TYR 215 0.840 -1.874 31.612 13.445 -99.200 -91.000 TYR 218 0.840 6.862 27.099 17.113 -99.200 -91.000 PHE 224 1.000 5.244 14.530 23.703 -99.200 -91.000 TRP 227 1.040 9.224 9.825 25.816 -99.200 -91.000 TRP6 227 1.020 10.776 10.874 24.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioeA1 ILE 16 HA 0.03 -0.12 0.08 -0.75 4.18 3.42 1ioeA1 ILE 16 HB 0.02 0.05 -0.08 -0.04 1.89 1.84 1ioeA1 ILE 16 HG12 0.01 -0.02 -0.23 -0.04 1.49 1.21 1ioeA1 ILE 16 HG13 -0.02 -0.02 -0.13 -0.04 1.21 1.01 1ioeA1 ILE 16 HG23 0.03 -0.01 -0.46 -0.04 0.93 0.44 1ioeA1 ILE 16 HD13 0.01 -0.05 -0.34 -0.04 0.88 0.45 1ioeA1 VAL 17 H 0.04 0.45 0.05 -0.55 8.24 8.23 1ioeA1 VAL 17 HA 0.05 0.32 0.75 -0.75 4.13 4.50 1ioeA1 VAL 17 HB 0.05 -0.28 0.00 -0.04 2.12 1.86 1ioeA1 VAL 17 HG13 0.06 0.09 -0.07 -0.04 0.97 1.00 1ioeA1 VAL 17 HG23 0.04 -0.01 -0.48 -0.04 0.95 0.46 1ioeA1 GLY 18 H 0.04 0.15 0.23 -0.55 8.43 8.30 1ioeA1 GLY 18 HA2 0.02 -0.04 0.38 -0.51 4.01 3.87 1ioeA1 GLY 18 HA3 0.02 0.03 0.66 -0.51 4.01 4.21 1ioeA1 GLY 19 H 0.02 -0.04 0.14 -0.55 8.43 8.01 1ioeA1 GLY 19 HA2 0.03 -0.14 0.43 -0.51 4.01 3.83 1ioeA1 GLY 19 HA3 0.03 0.17 0.35 -0.51 4.01 4.05 1ioeA1 GLN 20 H 0.02 0.23 0.24 -0.55 8.47 8.41 1ioeA1 GLN 20 HA 0.01 0.15 0.66 -0.75 4.36 4.43 1ioeA1 GLN 20 HB2 0.00 0.04 0.08 -0.04 2.15 2.23 1ioeA1 GLN 20 HB3 0.00 -0.05 0.20 -0.04 2.02 2.13 1ioeA1 GLN 20 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 1ioeA1 GLN 20 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 1ioeA1 GLN 20 HE21 0.01 0.02 -0.11 -0.04 6.97 6.85 1ioeA1 GLN 20 HE22 0.02 -0.16 -0.21 -0.04 7.69 7.30 1ioeA1 GLU 21 H -0.00 0.14 0.19 -0.55 8.60 8.38 1ioeA1 GLU 21 HA -0.01 0.31 0.92 -0.75 4.29 4.75 1ioeA1 GLU 21 HB2 0.01 0.00 -0.05 -0.04 2.09 2.01 1ioeA1 GLU 21 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.91 1ioeA1 GLU 21 HG2 0.00 0.05 -0.12 -0.04 2.34 2.24 1ioeA1 GLU 21 HG3 0.02 0.10 0.00 -0.04 2.34 2.42 1ioeA1 CYS 22 H -0.05 0.82 0.24 -0.55 8.50 8.96 1ioeA1 CYS 22 HA -0.07 -0.02 0.46 -0.75 4.58 4.19 1ioeA1 CYS 22 HB2 -0.10 0.07 0.12 -0.04 2.97 3.02 1ioeA1 CYS 22 HB3 -0.15 -0.08 -0.04 -0.04 2.97 2.66 1ioeA1 LYS 23 H -0.05 0.14 0.24 -0.55 8.42 8.19 1ioeA1 LYS 23 HA -0.03 0.08 0.45 -0.75 4.32 4.06 1ioeA1 LYS 23 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1ioeA1 LYS 23 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.81 1ioeA1 LYS 23 HG2 -0.02 0.09 0.13 -0.04 1.46 1.62 1ioeA1 LYS 23 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 1ioeA1 LYS 23 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 1ioeA1 LYS 23 HD3 -0.02 0.02 -0.14 -0.04 1.68 1.50 1ioeA1 LYS 23 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 1ioeA1 LYS 23 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1ioeA1 ASP 24 H -0.04 0.11 0.14 -0.55 8.40 8.07 1ioeA1 ASP 24 HA -0.06 0.04 0.35 -0.75 4.63 4.20 1ioeA1 ASP 24 HB2 -0.03 0.01 0.17 -0.04 2.71 2.82 1ioeA1 ASP 24 HB3 -0.03 0.01 0.10 -0.04 2.70 2.73 1ioeA1 GLY 25 H -0.11 0.14 0.15 -0.55 8.43 8.06 1ioeA1 GLY 25 HA2 -0.15 -0.11 0.37 -0.51 4.01 3.61 1ioeA1 GLY 25 HA3 -0.10 0.13 0.50 -0.51 4.01 4.04 1ioeA1 GLU 26 H -0.16 0.64 -0.32 -0.55 8.60 8.21 1ioeA1 GLU 26 HA -0.21 0.11 0.50 -0.75 4.29 3.93 1ioeA1 GLU 26 HB2 -0.15 0.01 0.02 -0.04 2.09 1.93 1ioeA1 GLU 26 HB3 -0.14 -0.04 -0.03 -0.04 1.99 1.73 1ioeA1 GLU 26 HG2 -0.07 0.01 -0.10 -0.04 2.34 2.14 1ioeA1 GLU 26 HG3 -0.08 0.12 -0.22 -0.04 2.34 2.12 1ioeA1 CYS 27 H -0.35 0.13 -0.20 -0.55 8.50 7.53 1ioeA1 CYS 27 HA -0.98 0.19 0.79 -0.75 4.58 3.84 1ioeA1 CYS 27 HB2 -0.32 0.04 0.12 -0.04 2.97 2.77 1ioeA1 CYS 27 HB3 -0.35 0.01 0.07 -0.04 2.97 2.66 1ioeA1 PRO 28 HA -0.36 0.17 0.26 -0.51 4.44 4.00 1ioeA1 PRO 28 HB2 -0.26 -0.08 -0.05 -0.04 2.28 1.84 1ioeA1 PRO 28 HB3 -0.31 -0.10 -0.01 -0.04 2.02 1.56 1ioeA1 PRO 28 HG2 -0.99 0.05 -0.15 -0.04 2.03 0.90 1ioeA1 PRO 28 HG3 -0.46 0.11 -0.05 -0.04 2.03 1.59 1ioeA1 PRO 28 HD2 -2.01 0.21 -0.23 -0.04 3.68 1.62 1ioeA1 PRO 28 HD3 -0.70 0.25 -0.71 -0.04 3.65 2.46 1ioeA1 TRP 29 H -1.73 0.03 -0.39 -0.55 7.97 5.33 1ioeA1 TRP 29 HA -0.10 0.45 0.86 -0.75 4.62 5.09 1ioeA1 TRP 29 HB2 -0.05 -0.13 0.11 -0.04 3.23 3.12 1ioeA1 TRP 29 HB3 -0.10 0.04 -0.10 -0.04 3.23 3.03 1ioeA1 TRP 29 HD1 -0.07 0.04 -0.18 -0.04 7.22 6.98 1ioeA1 TRP 29 HE1 -0.15 0.02 -0.09 -0.04 10.20 9.94 1ioeA1 TRP 29 HE3 -0.12 0.12 -0.45 -0.04 7.59 7.10 1ioeA1 TRP 29 HZ2 -0.88 0.00 -0.03 -0.04 7.44 6.49 1ioeA1 TRP 29 HZ3 -0.08 0.03 -0.07 -0.04 7.13 6.97 1ioeA1 TRP 29 HH2 -0.45 -0.03 -0.02 -0.04 7.19 6.65 1ioeA1 GLN 30 H -0.31 0.20 -0.23 -0.55 8.47 7.60 1ioeA1 GLN 30 HA 0.04 0.13 0.52 -0.75 4.36 4.29 1ioeA1 GLN 30 HB2 -0.17 -0.07 0.11 -0.04 2.15 1.98 1ioeA1 GLN 30 HB3 -0.19 0.10 0.10 -0.04 2.02 1.99 1ioeA1 GLN 30 HG2 -0.32 -0.03 -0.10 -0.04 2.40 1.91 1ioeA1 GLN 30 HG3 -0.10 0.04 -0.43 -0.04 2.39 1.86 1ioeA1 GLN 30 HE21 -0.07 -0.10 0.26 -0.04 6.97 7.02 1ioeA1 GLN 30 HE22 -0.06 0.70 0.28 -0.04 7.69 8.57 1ioeA1 ALA 31 H 0.02 0.32 0.31 -0.55 8.40 8.50 1ioeA1 ALA 31 HA 0.04 0.30 0.83 -0.75 4.34 4.76 1ioeA1 ALA 31 HB3 0.05 -0.06 -0.19 -0.04 1.41 1.17 1ioeA1 LEU 32 H 0.06 0.47 0.20 -0.55 8.37 8.56 1ioeA1 LEU 32 HA 0.00 0.25 1.02 -0.75 4.35 4.86 1ioeA1 LEU 32 HB2 0.23 0.02 -0.18 -0.04 1.64 1.66 1ioeA1 LEU 32 HB3 0.13 -0.07 0.06 -0.04 1.64 1.71 1ioeA1 LEU 32 HG 0.02 0.07 -0.26 -0.04 1.64 1.43 1ioeA1 LEU 32 HD13 0.29 0.09 0.02 -0.04 0.93 1.28 1ioeA1 LEU 32 HD23 0.05 -0.03 -0.11 -0.04 0.89 0.76 1ioeA1 LEU 33 H -0.19 0.32 -0.02 -0.55 8.37 7.94 1ioeA1 LEU 33 HA 0.05 0.23 0.71 -0.75 4.35 4.59 1ioeA1 LEU 33 HB2 -1.06 -0.14 0.04 -0.04 1.64 0.45 1ioeA1 LEU 33 HB3 -0.23 0.06 -0.04 -0.04 1.64 1.38 1ioeA1 LEU 33 HG -0.18 0.07 -0.23 -0.04 1.64 1.26 1ioeA1 LEU 33 HD13 -0.37 -0.02 -0.14 -0.04 0.93 0.36 1ioeA1 LEU 33 HD23 0.23 -0.02 -0.21 -0.04 0.89 0.85 1ioeA1 ILE 34 H 0.15 0.61 0.30 -0.55 8.25 8.76 1ioeA1 ILE 34 HA 0.10 0.36 1.03 -0.75 4.18 4.91 1ioeA1 ILE 34 HB 0.09 0.05 -0.32 -0.04 1.89 1.67 1ioeA1 ILE 34 HG12 0.10 0.01 -0.11 -0.04 1.49 1.45 1ioeA1 ILE 34 HG13 0.11 -0.09 -0.13 -0.04 1.21 1.06 1ioeA1 ILE 34 HG23 0.02 0.02 -0.36 -0.04 0.93 0.57 1ioeA1 ILE 34 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.74 1ioeA1 ASN 35 H 0.31 0.52 0.17 -0.55 8.53 8.98 1ioeA1 ASN 35 HA 0.31 0.26 0.80 -0.75 4.76 5.37 1ioeA1 ASN 35 HB2 0.07 -0.05 0.23 -0.04 2.88 3.09 1ioeA1 ASN 35 HB3 0.15 0.13 0.10 -0.04 2.79 3.13 1ioeA1 ASN 35 HD21 0.04 0.07 0.00 -0.04 7.03 7.11 1ioeA1 ASN 35 HD22 0.02 0.07 0.05 -0.04 7.74 7.83 1ioeA1 GLU 36 H 0.10 0.24 0.25 -0.55 8.60 8.65 1ioeA1 GLU 36 HA 0.06 0.12 0.38 -0.75 4.29 4.10 1ioeA1 GLU 36 HB2 0.04 0.05 0.06 -0.04 2.09 2.19 1ioeA1 GLU 36 HB3 0.05 0.04 0.15 -0.04 1.99 2.19 1ioeA1 GLU 36 HG2 0.04 0.00 0.01 -0.04 2.34 2.34 1ioeA1 GLU 36 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 1ioeA1 GLU 37 H 0.06 0.04 -0.23 -0.55 8.60 7.92 1ioeA1 GLU 37 HA 0.03 0.12 0.36 -0.75 4.29 4.05 1ioeA1 GLU 37 HB2 0.05 -0.06 0.01 -0.04 2.09 2.05 1ioeA1 GLU 37 HB3 0.03 0.07 0.14 -0.04 1.99 2.19 1ioeA1 GLU 37 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 1ioeA1 GLU 37 HG3 0.03 -0.11 0.05 -0.04 2.34 2.27 1ioeA1 ASN 38 H 0.06 0.34 -1.26 -0.55 8.53 7.13 1ioeA1 ASN 38 HA 0.06 0.08 0.20 -0.75 4.76 4.34 1ioeA1 ASN 38 HB2 0.02 0.17 -0.12 -0.04 2.88 2.91 1ioeA1 ASN 38 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 1ioeA1 ASN 38 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.91 1ioeA1 ASN 38 HD22 0.01 0.01 -0.15 -0.04 7.74 7.57 1ioeA1 GLU 39 H 0.08 -0.14 -0.86 -0.55 8.60 7.14 1ioeA1 GLU 39 HA 0.03 0.15 0.47 -0.75 4.29 4.19 1ioeA1 GLU 39 HB2 0.12 -0.12 -0.09 -0.04 2.09 1.96 1ioeA1 GLU 39 HB3 0.07 0.08 -0.01 -0.04 1.99 2.09 1ioeA1 GLU 39 HG2 0.03 0.08 -0.03 -0.04 2.34 2.39 1ioeA1 GLU 39 HG3 0.05 -0.00 -0.16 -0.04 2.34 2.18 1ioeA1 GLY 40 H 0.02 0.19 0.17 -0.55 8.43 8.26 1ioeA1 GLY 40 HA2 -0.00 0.29 0.87 -0.51 4.01 4.66 1ioeA1 GLY 40 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1ioeA1 PHE 41 H -0.30 0.35 0.30 -0.55 8.34 8.14 1ioeA1 PHE 41 HA 0.03 0.16 0.99 -0.75 4.62 5.04 1ioeA1 PHE 41 HB2 0.01 -0.05 0.10 -0.04 3.15 3.16 1ioeA1 PHE 41 HB3 0.01 -0.05 -0.11 -0.04 3.06 2.87 1ioeA1 PHE 41 HD2 -0.02 -0.08 -0.17 -0.04 7.28 6.97 1ioeA1 PHE 41 HE2 -0.12 0.04 -0.24 -0.04 7.38 7.02 1ioeA1 PHE 41 HZ -0.75 -0.02 -0.22 -0.04 7.32 6.28 1ioeA1 CYS 42 H -0.65 0.24 0.30 -0.55 8.50 7.84 1ioeA1 CYS 42 HA -0.06 0.24 0.80 -0.75 4.58 4.81 1ioeA1 CYS 42 HB2 -0.71 -0.05 -0.01 -0.04 2.97 2.16 1ioeA1 CYS 42 HB3 -0.21 0.10 0.11 -0.04 2.97 2.93 1ioeA1 GLY 43 H -0.08 0.89 0.41 -0.55 8.43 9.10 1ioeA1 GLY 43 HA2 -0.04 0.23 1.10 -0.51 4.01 4.79 1ioeA1 GLY 43 HA3 -0.03 0.01 0.40 -0.51 4.01 3.88 1ioeA1 GLY 44 H 0.00 0.34 0.32 -0.55 8.43 8.55 1ioeA1 GLY 44 HA2 0.03 0.35 0.57 -0.51 4.01 4.45 1ioeA1 GLY 44 HA3 0.03 -0.10 0.18 -0.51 4.01 3.61 1ioeA1 THR 45 H 0.08 0.17 0.24 -0.55 8.28 8.21 1ioeA1 THR 45 HA 0.14 0.28 0.90 -0.75 4.39 4.95 1ioeA1 THR 45 HB 0.09 -0.11 0.04 -0.04 4.32 4.30 1ioeA1 THR 45 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.22 1ioeA1 ILE 46 H 0.15 0.61 0.24 -0.55 8.25 8.70 1ioeA1 ILE 46 HA 0.09 0.11 0.76 -0.75 4.18 4.38 1ioeA1 ILE 46 HB 0.08 0.02 0.25 -0.04 1.89 2.20 1ioeA1 ILE 46 HG12 0.05 -0.04 -0.10 -0.04 1.49 1.35 1ioeA1 ILE 46 HG13 0.07 0.03 -0.15 -0.04 1.21 1.12 1ioeA1 ILE 46 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.74 1ioeA1 ILE 46 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 1ioeA1 LEU 47 H 0.13 0.55 0.41 -0.55 8.37 8.90 1ioeA1 LEU 47 HA 0.07 0.19 0.74 -0.75 4.35 4.58 1ioeA1 LEU 47 HB2 0.15 0.00 -0.01 -0.04 1.64 1.74 1ioeA1 LEU 47 HB3 0.09 -0.04 0.07 -0.04 1.64 1.71 1ioeA1 LEU 47 HG 0.11 0.09 -0.08 -0.04 1.64 1.72 1ioeA1 LEU 47 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.85 1ioeA1 LEU 47 HD23 0.08 -0.00 -0.16 -0.04 0.89 0.76 1ioeA1 SER 48 H 0.16 0.36 0.18 -0.55 8.46 8.61 1ioeA1 SER 48 HA 0.23 0.15 0.36 -0.75 4.49 4.48 1ioeA1 SER 48 HB2 0.25 -0.09 0.22 -0.04 3.95 4.29 1ioeA1 SER 48 HB3 0.18 0.29 0.05 -0.04 3.93 4.41 1ioeA1 GLU 49 H 0.29 0.20 0.16 -0.55 8.60 8.70 1ioeA1 GLU 49 HA 0.20 0.17 0.48 -0.75 4.29 4.39 1ioeA1 GLU 49 HB2 -0.41 0.05 0.18 -0.04 2.09 1.87 1ioeA1 GLU 49 HB3 -0.48 0.06 0.16 -0.04 1.99 1.69 1ioeA1 GLU 49 HG2 0.10 -0.08 0.13 -0.04 2.34 2.45 1ioeA1 GLU 49 HG3 -0.05 0.02 -0.14 -0.04 2.34 2.13 1ioeA1 PHE 50 H 0.25 -0.07 -0.34 -0.55 8.34 7.62 1ioeA1 PHE 50 HA -0.11 0.24 0.96 -0.75 4.62 4.95 1ioeA1 PHE 50 HB2 0.04 -0.06 -0.01 -0.04 3.15 3.08 1ioeA1 PHE 50 HB3 -0.34 0.05 -0.02 -0.04 3.06 2.71 1ioeA1 PHE 50 HD2 -0.07 -0.01 -0.05 -0.04 7.28 7.11 1ioeA1 PHE 50 HE2 -0.03 0.04 -0.20 -0.04 7.38 7.14 1ioeA1 PHE 50 HZ -0.03 0.01 -0.04 -0.04 7.32 7.23 1ioeA1 TYR 51 H 0.26 -0.01 -0.03 -0.55 8.29 7.96 1ioeA1 TYR 51 HA 0.09 0.52 1.26 -0.75 4.56 5.67 1ioeA1 TYR 51 HB2 0.08 -0.12 0.02 -0.04 3.06 3.01 1ioeA1 TYR 51 HB3 0.06 0.05 -0.09 -0.04 2.98 2.95 1ioeA1 TYR 51 HD2 0.06 -0.08 -0.20 -0.04 7.15 6.89 1ioeA1 TYR 51 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 1ioeA1 ILE 52 H 0.15 0.81 0.44 -0.55 8.25 9.10 1ioeA1 ILE 52 HA 0.12 0.28 1.13 -0.75 4.18 4.94 1ioeA1 ILE 52 HB 0.10 -0.09 0.05 -0.04 1.89 1.90 1ioeA1 ILE 52 HG12 0.04 0.01 -0.32 -0.04 1.49 1.18 1ioeA1 ILE 52 HG13 0.05 -0.01 -0.19 -0.04 1.21 1.01 1ioeA1 ILE 52 HG23 0.08 0.02 -0.17 -0.04 0.93 0.82 1ioeA1 ILE 52 HD13 0.04 0.05 -0.22 -0.04 0.88 0.71 1ioeA1 LEU 53 H 0.10 0.59 0.38 -0.55 8.37 8.89 1ioeA1 LEU 53 HA 0.13 0.22 1.13 -0.75 4.35 5.07 1ioeA1 LEU 53 HB2 0.12 -0.04 0.03 -0.04 1.64 1.71 1ioeA1 LEU 53 HB3 0.10 -0.02 0.22 -0.04 1.64 1.90 1ioeA1 LEU 53 HG 0.09 0.06 -0.22 -0.04 1.64 1.53 1ioeA1 LEU 53 HD13 0.17 0.03 -0.01 -0.04 0.93 1.07 1ioeA1 LEU 53 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 1ioeA1 THR 54 H 0.08 0.71 0.35 -0.55 8.28 8.87 1ioeA1 THR 54 HA 0.00 0.40 1.11 -0.75 4.39 5.15 1ioeA1 THR 54 HB 0.02 -0.05 -0.11 -0.04 4.32 4.14 1ioeA1 THR 54 HG23 -0.00 0.08 -0.21 -0.04 1.22 1.04 1ioeA1 ALA 55 H -0.15 0.13 0.21 -0.55 8.40 8.04 1ioeA1 ALA 55 HA -0.18 0.21 0.52 -0.75 4.34 4.14 1ioeA1 ALA 55 HB3 -0.36 0.00 0.13 -0.04 1.41 1.14 1ioeA1 ALA 56 H -0.44 0.12 0.01 -0.55 8.40 7.53 1ioeA1 ALA 56 HA -0.40 0.22 0.44 -0.75 4.34 3.84 1ioeA1 ALA 56 HB3 -1.09 0.03 0.10 -0.04 1.41 0.41 1ioeA1 HIS 57 H -0.59 0.08 -0.04 -0.55 8.41 7.31 1ioeA1 HIS 57 HA -0.79 0.19 0.42 -0.75 4.63 3.70 1ioeA1 HIS 57 HB2 -0.21 0.04 0.07 -0.04 3.26 3.13 1ioeA1 HIS 57 HB3 -0.53 0.01 0.04 -0.04 3.20 2.68 1ioeA1 HIS 57 HD2 0.02 -0.01 -0.24 -0.04 6.97 6.71 1ioeA1 HIS 57 HE1 0.06 0.13 0.21 -0.04 7.75 8.11 1ioeA1 CYS 58 H -0.62 0.05 -0.63 -0.55 8.50 6.75 1ioeA1 CYS 58 HA -0.06 0.08 0.37 -0.75 4.58 4.21 1ioeA1 CYS 58 HB2 -0.27 0.11 -0.08 -0.04 2.97 2.70 1ioeA1 CYS 58 HB3 -0.11 0.07 -0.05 -0.04 2.97 2.84 1ioeA1 LEU 59 H -0.27 0.27 -0.93 -0.55 8.37 6.89 1ioeA1 LEU 59 HA -0.06 0.19 0.57 -0.75 4.35 4.29 1ioeA1 LEU 59 HB2 -0.08 0.17 0.05 -0.04 1.64 1.74 1ioeA1 LEU 59 HB3 0.12 -0.00 0.09 -0.04 1.64 1.80 1ioeA1 LEU 59 HG -0.09 0.03 -0.24 -0.04 1.64 1.29 1ioeA1 LEU 59 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 1ioeA1 LEU 59 HD23 0.08 0.03 -0.24 -0.04 0.89 0.72 1ioeA1 TYR 60 H 0.06 0.06 -0.68 -0.55 8.29 7.19 1ioeA1 TYR 60 HA 0.01 0.19 0.75 -0.75 4.56 4.76 1ioeA1 TYR 60 HB2 0.05 0.12 0.11 -0.04 3.06 3.30 1ioeA1 TYR 60 HB3 0.03 -0.04 -0.02 -0.04 2.98 2.91 1ioeA1 TYR 60 HD2 0.08 0.28 -0.16 -0.04 7.15 7.31 1ioeA1 TYR 60 HE2 0.13 -0.05 -0.05 -0.04 6.85 6.84 1ioeA1 GLN 61 H 0.06 0.16 0.01 -0.55 8.47 8.15 1ioeA1 GLN 61 HA -0.06 0.04 0.35 -0.75 4.36 3.94 1ioeA1 GLN 61 HB2 -0.12 0.03 0.16 -0.04 2.15 2.17 1ioeA1 GLN 61 HB3 -0.24 -0.00 0.16 -0.04 2.02 1.89 1ioeA1 GLN 61 HG2 0.05 -0.00 0.05 -0.04 2.40 2.45 1ioeA1 GLN 61 HG3 0.03 0.01 0.03 -0.04 2.39 2.41 1ioeA1 GLN 61 HE21 0.23 0.02 0.04 -0.04 6.97 7.22 1ioeA1 GLN 61 HE22 0.16 -0.01 -0.04 -0.04 7.69 7.77 1ioeA1 ALA 61 H -0.09 0.82 0.41 -0.55 8.40 9.00 1ioeA1 ALA 61 HA -0.16 -0.08 0.25 -0.75 4.34 3.60 1ioeA1 ALA 61 HB3 -0.36 0.07 -0.05 -0.04 1.41 1.03 1ioeA1 LYS 62 H 0.02 0.02 0.11 -0.55 8.42 8.01 1ioeA1 LYS 62 HA 0.05 0.22 0.81 -0.75 4.32 4.64 1ioeA1 LYS 62 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 1ioeA1 LYS 62 HB3 0.04 -0.15 0.23 -0.04 1.79 1.87 1ioeA1 LYS 62 HG2 0.04 0.02 -0.14 -0.04 1.46 1.33 1ioeA1 LYS 62 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1ioeA1 LYS 62 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1ioeA1 LYS 62 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1ioeA1 LYS 62 HE2 0.02 -0.05 0.06 -0.04 2.99 2.98 1ioeA1 LYS 62 HE3 0.03 0.00 0.02 -0.04 2.99 2.99 1ioeA1 ARG 63 H 0.09 0.06 0.24 -0.55 8.46 8.31 1ioeA1 ARG 63 HA 0.12 0.25 0.84 -0.75 4.34 4.79 1ioeA1 ARG 63 HB2 0.05 0.03 -0.03 -0.04 1.90 1.90 1ioeA1 ARG 63 HB3 0.06 -0.09 0.09 -0.04 1.80 1.82 1ioeA1 ARG 63 HG2 -0.00 0.04 -0.04 -0.04 1.67 1.63 1ioeA1 ARG 63 HG3 -0.00 0.06 0.04 -0.04 1.67 1.73 1ioeA1 ARG 63 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1ioeA1 ARG 63 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 1ioeA1 PHE 64 H -0.10 0.30 0.15 -0.55 8.34 8.14 1ioeA1 PHE 64 HA 0.13 0.11 0.76 -0.75 4.62 4.86 1ioeA1 PHE 64 HB2 0.32 0.14 -0.09 -0.04 3.15 3.48 1ioeA1 PHE 64 HB3 0.28 -0.07 -0.34 -0.04 3.06 2.89 1ioeA1 PHE 64 HD2 0.11 0.05 -0.33 -0.04 7.28 7.07 1ioeA1 PHE 64 HE2 0.08 0.00 -0.21 -0.04 7.38 7.22 1ioeA1 PHE 64 HZ 0.08 -0.03 -0.19 -0.04 7.32 7.14 1ioeA1 LYS 65 H 0.22 0.63 0.31 -0.55 8.42 9.02 1ioeA1 LYS 65 HA -0.05 0.14 0.87 -0.75 4.32 4.53 1ioeA1 LYS 65 HB2 0.07 0.00 -0.01 -0.04 1.87 1.90 1ioeA1 LYS 65 HB3 0.04 0.06 0.06 -0.04 1.79 1.90 1ioeA1 LYS 65 HG2 0.04 -0.06 -0.19 -0.04 1.46 1.20 1ioeA1 LYS 65 HG3 0.02 0.00 -0.11 -0.04 1.46 1.33 1ioeA1 LYS 65 HD2 -0.01 0.04 -0.19 -0.04 1.69 1.48 1ioeA1 LYS 65 HD3 -0.05 0.03 -0.11 -0.04 1.68 1.52 1ioeA1 LYS 65 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.84 1ioeA1 LYS 65 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1ioeA1 VAL 66 H 0.07 0.65 0.30 -0.55 8.24 8.71 1ioeA1 VAL 66 HA 0.11 0.16 0.84 -0.75 4.13 4.50 1ioeA1 VAL 66 HB 0.12 -0.02 -0.18 -0.04 2.12 2.00 1ioeA1 VAL 66 HG13 0.08 0.05 -0.06 -0.04 0.97 1.01 1ioeA1 VAL 66 HG23 0.07 -0.00 -0.25 -0.04 0.95 0.73 1ioeA1 ARG 67 H 0.07 0.57 0.22 -0.55 8.46 8.77 1ioeA1 ARG 67 HA 0.11 0.31 1.16 -0.75 4.34 5.16 1ioeA1 ARG 67 HB2 0.05 -0.04 -0.08 -0.04 1.90 1.80 1ioeA1 ARG 67 HB3 0.06 0.06 0.08 -0.04 1.80 1.96 1ioeA1 ARG 67 HG2 0.06 -0.07 -0.19 -0.04 1.67 1.42 1ioeA1 ARG 67 HG3 0.05 0.04 0.04 -0.04 1.67 1.76 1ioeA1 ARG 67 HD2 0.01 -0.08 -0.11 -0.04 3.22 3.00 1ioeA1 ARG 67 HD3 0.02 0.01 -0.12 -0.04 3.22 3.10 1ioeA1 VAL 68 H 0.11 0.52 0.34 -0.55 8.24 8.66 1ioeA1 VAL 68 HA 0.06 0.20 0.94 -0.75 4.13 4.58 1ioeA1 VAL 68 HB 0.05 0.11 0.08 -0.04 2.12 2.32 1ioeA1 VAL 68 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 1ioeA1 VAL 68 HG23 0.16 0.03 -0.08 -0.04 0.95 1.01 1ioeA1 GLY 69 H 0.01 0.34 0.19 -0.55 8.43 8.43 1ioeA1 GLY 69 HA2 -0.01 0.32 0.40 -0.51 4.01 4.20 1ioeA1 GLY 69 HA3 0.02 0.31 0.59 -0.51 4.01 4.42 1ioeA1 ASP 70 H 0.07 0.01 -0.62 -0.55 8.40 7.32 1ioeA1 ASP 70 HA 0.05 -0.03 0.37 -0.75 4.63 4.26 1ioeA1 ASP 70 HB2 0.07 -0.00 -0.14 -0.04 2.71 2.60 1ioeA1 ASP 70 HB3 0.22 0.06 -0.17 -0.04 2.70 2.77 1ioeA1 ARG 71 H 0.07 -0.10 0.21 -0.55 8.46 8.09 1ioeA1 ARG 71 HA 0.21 0.21 0.78 -0.75 4.34 4.79 1ioeA1 ARG 71 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 1ioeA1 ARG 71 HB3 0.04 -0.01 0.08 -0.04 1.80 1.87 1ioeA1 ARG 71 HG2 -0.02 0.10 -0.06 -0.04 1.67 1.65 1ioeA1 ARG 71 HG3 -0.01 0.11 -0.26 -0.04 1.67 1.46 1ioeA1 ARG 71 HD2 -0.04 0.22 -0.02 -0.04 3.22 3.34 1ioeA1 ARG 71 HD3 -0.08 -0.14 -0.14 -0.04 3.22 2.82 1ioeA1 ASN 72 H 0.04 -0.10 0.13 -0.55 8.53 8.05 1ioeA1 ASN 72 HA 0.00 0.36 0.80 -0.75 4.76 5.17 1ioeA1 ASN 72 HB2 0.02 0.07 -0.07 -0.04 2.88 2.86 1ioeA1 ASN 72 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.90 1ioeA1 ASN 72 HD21 -0.03 0.11 -0.41 -0.04 7.03 6.65 1ioeA1 ASN 72 HD22 -0.04 -0.46 -0.54 -0.04 7.74 6.66 1ioeA1 THR 73 H -0.26 0.89 0.17 -0.55 8.28 8.53 1ioeA1 THR 73 HA -0.18 -0.01 0.39 -0.75 4.39 3.83 1ioeA1 THR 73 HB -0.22 -0.02 0.23 -0.04 4.32 4.28 1ioeA1 THR 73 HG23 -0.80 0.00 -0.05 -0.04 1.22 0.34 1ioeA1 GLU 74 H -0.06 0.38 -0.08 -0.55 8.60 8.29 1ioeA1 GLU 74 HA -0.04 0.02 0.24 -0.75 4.29 3.76 1ioeA1 GLU 74 HB2 -0.03 -0.05 0.20 -0.04 2.09 2.16 1ioeA1 GLU 74 HB3 -0.04 0.11 0.31 -0.04 1.99 2.33 1ioeA1 GLU 74 HG2 -0.04 0.00 -0.14 -0.04 2.34 2.12 1ioeA1 GLU 74 HG3 -0.07 -0.03 -1.11 -0.04 2.34 1.10 1ioeA1 GLN 75 H -0.03 0.27 0.13 -0.55 8.47 8.28 1ioeA1 GLN 75 HA -0.02 0.11 0.66 -0.75 4.36 4.36 1ioeA1 GLN 75 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.12 1ioeA1 GLN 75 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.98 1ioeA1 GLN 75 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.41 1ioeA1 GLN 75 HG3 -0.02 -0.03 -0.84 -0.04 2.39 1.46 1ioeA1 GLN 75 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.84 1ioeA1 GLN 75 HE22 -0.01 0.05 -0.10 -0.04 7.69 7.59 1ioeA1 GLU 76 H -0.01 0.19 0.06 -0.55 8.60 8.30 1ioeA1 GLU 76 HA -0.01 0.00 0.46 -0.75 4.29 3.98 1ioeA1 GLU 76 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1ioeA1 GLU 76 HB3 -0.01 0.04 0.20 -0.04 1.99 2.18 1ioeA1 GLU 76 HG2 -0.01 0.06 0.05 -0.04 2.34 2.41 1ioeA1 GLU 76 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1ioeA1 GLU 77 H -0.01 0.22 0.39 -0.55 8.60 8.66 1ioeA1 GLU 77 HA -0.01 0.15 0.54 -0.75 4.29 4.21 1ioeA1 GLU 77 HB2 0.00 -0.03 0.13 -0.04 2.09 2.14 1ioeA1 GLU 77 HB3 -0.00 0.02 0.21 -0.04 1.99 2.18 1ioeA1 GLU 77 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1ioeA1 GLU 77 HG3 -0.00 0.14 0.05 -0.04 2.34 2.49 1ioeA1 GLY 78 H -0.01 -0.05 -0.61 -0.55 8.43 7.22 1ioeA1 GLY 78 HA2 -0.01 0.01 0.29 -0.51 4.01 3.80 1ioeA1 GLY 78 HA3 -0.01 0.12 0.30 -0.51 4.01 3.92 1ioeA1 GLY 79 H -0.00 0.18 -0.87 -0.55 8.43 7.19 1ioeA1 GLY 79 HA2 0.00 0.19 0.73 -0.51 4.01 4.42 1ioeA1 GLY 79 HA3 0.00 0.03 0.31 -0.51 4.01 3.85 1ioeA1 GLU 80 H 0.00 -0.15 -0.40 -0.55 8.60 7.51 1ioeA1 GLU 80 HA 0.02 0.34 0.58 -0.75 4.29 4.49 1ioeA1 GLU 80 HB2 -0.00 -0.05 -0.08 -0.04 2.09 1.92 1ioeA1 GLU 80 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1ioeA1 GLU 80 HG2 0.00 -0.00 -0.07 -0.04 2.34 2.23 1ioeA1 GLU 80 HG3 0.02 0.12 -0.33 -0.04 2.34 2.10 1ioeA1 ALA 81 H 0.03 0.14 0.16 -0.55 8.40 8.18 1ioeA1 ALA 81 HA -0.05 -0.03 0.41 -0.75 4.34 3.92 1ioeA1 ALA 81 HB3 -0.02 0.09 -0.04 -0.04 1.41 1.40 1ioeA1 VAL 82 H -0.11 0.15 0.15 -0.55 8.24 7.88 1ioeA1 VAL 82 HA 0.02 0.26 1.04 -0.75 4.13 4.70 1ioeA1 VAL 82 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 1ioeA1 VAL 82 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.74 1ioeA1 VAL 82 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1ioeA1 HIS 83 H 0.12 0.67 0.38 -0.55 8.41 9.04 1ioeA1 HIS 83 HA -0.02 0.13 0.92 -0.75 4.63 4.90 1ioeA1 HIS 83 HB2 0.00 -0.01 0.09 -0.04 3.26 3.30 1ioeA1 HIS 83 HB3 -0.02 -0.02 0.10 -0.04 3.20 3.21 1ioeA1 HIS 83 HD2 0.01 0.07 -0.19 -0.04 6.97 6.81 1ioeA1 HIS 83 HE1 -0.08 0.19 -0.14 -0.04 7.75 7.67 1ioeA1 GLU 84 H 0.04 0.11 0.17 -0.55 8.60 8.37 1ioeA1 GLU 84 HA -0.03 0.14 0.72 -0.75 4.29 4.37 1ioeA1 GLU 84 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.05 1ioeA1 GLU 84 HB3 -0.03 0.04 0.10 -0.04 1.99 2.05 1ioeA1 GLU 84 HG2 -0.02 0.01 -0.10 -0.04 2.34 2.19 1ioeA1 GLU 84 HG3 -0.01 0.01 0.00 -0.04 2.34 2.29 1ioeA1 VAL 85 H -0.11 0.21 0.14 -0.55 8.24 7.93 1ioeA1 VAL 85 HA -0.05 0.15 0.84 -0.75 4.13 4.32 1ioeA1 VAL 85 HB -0.28 0.02 0.13 -0.04 2.12 1.94 1ioeA1 VAL 85 HG13 -0.07 0.01 -0.37 -0.04 0.97 0.49 1ioeA1 VAL 85 HG23 -0.28 -0.00 -0.17 -0.04 0.95 0.45 1ioeA1 GLU 86 H -0.03 0.40 0.18 -0.55 8.60 8.61 1ioeA1 GLU 86 HA -0.02 0.02 0.44 -0.75 4.29 3.97 1ioeA1 GLU 86 HB2 -0.01 -0.04 -0.13 -0.04 2.09 1.87 1ioeA1 GLU 86 HB3 -0.05 0.07 0.02 -0.04 1.99 2.00 1ioeA1 GLU 86 HG2 -0.03 -0.02 -0.16 -0.04 2.34 2.09 1ioeA1 GLU 86 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1ioeA1 VAL 87 H -0.03 0.37 0.19 -0.55 8.24 8.21 1ioeA1 VAL 87 HA 0.00 0.20 0.79 -0.75 4.13 4.38 1ioeA1 VAL 87 HB 0.01 0.00 0.05 -0.04 2.12 2.15 1ioeA1 VAL 87 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.71 1ioeA1 VAL 87 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1ioeA1 VAL 88 H 0.04 0.25 0.13 -0.55 8.24 8.11 1ioeA1 VAL 88 HA 0.09 0.16 0.97 -0.75 4.13 4.60 1ioeA1 VAL 88 HB 0.11 0.03 -0.13 -0.04 2.12 2.08 1ioeA1 VAL 88 HG13 0.10 0.00 0.07 -0.04 0.97 1.10 1ioeA1 VAL 88 HG23 0.18 -0.01 -0.21 -0.04 0.95 0.87 1ioeA1 ILE 89 H 0.11 0.52 0.13 -0.55 8.25 8.46 1ioeA1 ILE 89 HA 0.09 0.17 0.97 -0.75 4.18 4.66 1ioeA1 ILE 89 HB 0.02 -0.03 0.32 -0.04 1.89 2.16 1ioeA1 ILE 89 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.36 1ioeA1 ILE 89 HG13 0.05 0.02 -0.07 -0.04 1.21 1.17 1ioeA1 ILE 89 HG23 -0.07 0.00 -0.04 -0.04 0.93 0.78 1ioeA1 ILE 89 HD13 -0.07 -0.02 0.07 -0.04 0.88 0.82 1ioeA1 LYS 90 H 0.14 0.23 0.07 -0.55 8.42 8.31 1ioeA1 LYS 90 HA 0.15 0.08 0.73 -0.75 4.32 4.52 1ioeA1 LYS 90 HB2 0.11 0.00 0.01 -0.04 1.87 1.95 1ioeA1 LYS 90 HB3 0.14 0.01 0.03 -0.04 1.79 1.93 1ioeA1 LYS 90 HG2 0.14 0.16 -0.08 -0.04 1.46 1.64 1ioeA1 LYS 90 HG3 -0.06 -0.11 0.13 -0.04 1.46 1.39 1ioeA1 LYS 90 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1ioeA1 LYS 90 HD3 0.07 0.03 0.01 -0.04 1.68 1.74 1ioeA1 LYS 90 HE2 0.43 0.03 -0.02 -0.04 2.99 3.39 1ioeA1 LYS 90 HE3 0.20 -0.02 -0.02 -0.04 2.99 3.11 1ioeA1 HIS 91 H 0.08 0.24 0.28 -0.55 8.41 8.46 1ioeA1 HIS 91 HA 0.16 0.08 0.64 -0.75 4.63 4.75 1ioeA1 HIS 91 HB2 -0.49 0.27 0.24 -0.04 3.26 3.24 1ioeA1 HIS 91 HB3 -0.14 0.02 0.20 -0.04 3.20 3.24 1ioeA1 HIS 91 HD2 -1.68 0.03 -0.04 -0.04 6.97 5.23 1ioeA1 HIS 91 HE1 -0.23 0.02 0.04 -0.04 7.75 7.53 1ioeA1 ASN 92 H 0.06 0.15 0.22 -0.55 8.53 8.42 1ioeA1 ASN 92 HA 0.12 0.15 0.43 -0.75 4.76 4.71 1ioeA1 ASN 92 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 1ioeA1 ASN 92 HB3 0.06 0.03 0.09 -0.04 2.79 2.93 1ioeA1 ASN 92 HD21 0.09 0.05 0.05 -0.04 7.03 7.18 1ioeA1 ASN 92 HD22 0.07 -0.01 0.05 -0.04 7.74 7.81 1ioeA1 ARG 93 H 0.23 0.04 -0.04 -0.55 8.46 8.14 1ioeA1 ARG 93 HA -0.18 0.15 0.48 -0.75 4.34 4.04 1ioeA1 ARG 93 HB2 -1.83 -0.03 0.02 -0.04 1.90 0.02 1ioeA1 ARG 93 HB3 -1.06 -0.02 0.08 -0.04 1.80 0.76 1ioeA1 ARG 93 HG2 -0.20 0.01 -0.04 -0.04 1.67 1.39 1ioeA1 ARG 93 HG3 -0.40 -0.01 0.02 -0.04 1.67 1.25 1ioeA1 ARG 93 HD2 -0.22 0.03 0.01 -0.04 3.22 3.00 1ioeA1 ARG 93 HD3 -0.13 0.01 -0.01 -0.04 3.22 3.06 1ioeA1 PHE 94 H 0.13 0.18 -0.72 -0.55 8.34 7.38 1ioeA1 PHE 94 HA -0.02 0.24 0.46 -0.75 4.62 4.54 1ioeA1 PHE 94 HB2 -0.08 0.14 0.07 -0.04 3.15 3.24 1ioeA1 PHE 94 HB3 -0.02 0.26 0.08 -0.04 3.06 3.34 1ioeA1 PHE 94 HD2 -0.07 0.17 -0.27 -0.04 7.28 7.08 1ioeA1 PHE 94 HE2 -0.52 0.02 -0.19 -0.04 7.38 6.65 1ioeA1 PHE 94 HZ -0.50 -0.02 -0.22 -0.04 7.32 6.54 1ioeA1 THR 95 H -0.90 0.32 0.19 -0.55 8.28 7.35 1ioeA1 THR 95 HA -0.68 0.18 0.54 -0.75 4.39 3.68 1ioeA1 THR 95 HB -0.21 -0.18 0.09 -0.04 4.32 3.97 1ioeA1 THR 95 HG23 -0.14 0.08 -0.15 -0.04 1.22 0.97 1ioeA1 LYS 96 H -0.28 0.25 0.16 -0.55 8.42 7.99 1ioeA1 LYS 96 HA -0.12 0.11 0.52 -0.75 4.32 4.08 1ioeA1 LYS 96 HB2 0.11 0.07 -0.01 -0.04 1.87 2.00 1ioeA1 LYS 96 HB3 0.17 0.05 0.08 -0.04 1.79 2.04 1ioeA1 LYS 96 HG2 -0.03 -0.05 0.12 -0.04 1.46 1.46 1ioeA1 LYS 96 HG3 0.08 0.08 0.03 -0.04 1.46 1.61 1ioeA1 LYS 96 HD2 0.58 0.08 0.00 -0.04 1.69 2.32 1ioeA1 LYS 96 HD3 -0.22 -0.24 0.11 -0.04 1.68 1.29 1ioeA1 LYS 96 HE2 0.00 0.04 0.04 -0.04 2.99 3.02 1ioeA1 LYS 96 HE3 0.11 0.09 0.02 -0.04 2.99 3.17 1ioeA1 GLU 97 H -0.11 0.06 -0.11 -0.55 8.60 7.90 1ioeA1 GLU 97 HA -0.04 0.14 0.37 -0.75 4.29 3.99 1ioeA1 GLU 97 HB2 -0.04 0.06 -0.02 -0.04 2.09 2.05 1ioeA1 GLU 97 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 1ioeA1 GLU 97 HG2 -0.10 -0.10 -0.03 -0.04 2.34 2.06 1ioeA1 GLU 97 HG3 -0.05 0.08 -0.01 -0.04 2.34 2.32 1ioeA1 THR 98 H -0.08 -0.09 -0.46 -0.55 8.28 7.09 1ioeA1 THR 98 HA -0.14 0.27 0.90 -0.75 4.39 4.67 1ioeA1 THR 98 HB -0.01 0.01 0.05 -0.04 4.32 4.34 1ioeA1 THR 98 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 1ioeA1 TYR 99 H -0.03 0.22 0.10 -0.55 8.29 8.04 1ioeA1 TYR 99 HA 0.10 0.05 0.33 -0.75 4.56 4.29 1ioeA1 TYR 99 HB2 -0.70 0.30 -0.28 -0.04 3.06 2.33 1ioeA1 TYR 99 HB3 -0.28 -0.09 0.14 -0.04 2.98 2.71 1ioeA1 TYR 99 HD2 -0.17 0.04 -0.04 -0.04 7.15 6.94 1ioeA1 TYR 99 HE2 -0.29 0.03 0.02 -0.04 6.85 6.56 1ioeA1 ASP 100 H 0.07 -0.04 -0.39 -0.55 8.40 7.49 1ioeA1 ASP 100 HA 0.13 0.03 0.37 -0.75 4.63 4.40 1ioeA1 ASP 100 HB2 0.11 0.04 0.00 -0.04 2.71 2.83 1ioeA1 ASP 100 HB3 0.24 0.07 -0.02 -0.04 2.70 2.96 1ioeA1 PHE 101 H -0.09 0.09 0.10 -0.55 8.34 7.89 1ioeA1 PHE 101 HA -0.15 0.06 0.24 -0.75 4.62 4.01 1ioeA1 PHE 101 HB2 -0.13 0.30 -0.32 -0.04 3.15 2.96 1ioeA1 PHE 101 HB3 -0.79 -0.06 0.11 -0.04 3.06 2.28 1ioeA1 PHE 101 HD2 -0.55 0.01 -0.22 -0.04 7.28 6.47 1ioeA1 PHE 101 HE2 0.10 0.02 -0.02 -0.04 7.38 7.44 1ioeA1 PHE 101 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1ioeA1 ASP 102 H 0.01 0.14 -0.11 -0.55 8.40 7.90 1ioeA1 ASP 102 HA -0.35 -0.00 0.53 -0.75 4.63 4.05 1ioeA1 ASP 102 HB2 0.11 0.37 0.10 -0.04 2.71 3.25 1ioeA1 ASP 102 HB3 0.05 0.01 0.21 -0.04 2.70 2.92 1ioeA1 ILE 103 H -0.37 0.37 0.29 -0.55 8.25 7.99 1ioeA1 ILE 103 HA -0.18 0.19 0.56 -0.75 4.18 3.99 1ioeA1 ILE 103 HB -0.49 0.09 -0.22 -0.04 1.89 1.23 1ioeA1 ILE 103 HG12 0.00 0.02 -0.30 -0.04 1.49 1.17 1ioeA1 ILE 103 HG13 -0.02 0.07 0.03 -0.04 1.21 1.25 1ioeA1 ILE 103 HG23 -1.10 -0.01 -0.20 -0.04 0.93 -0.42 1ioeA1 ILE 103 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.62 1ioeA1 ALA 104 H 0.01 0.69 0.23 -0.55 8.40 8.79 1ioeA1 ALA 104 HA 0.34 0.23 0.69 -0.75 4.34 4.85 1ioeA1 ALA 104 HB3 0.02 -0.01 -0.26 -0.04 1.41 1.12 1ioeA1 VAL 105 H 0.26 0.62 0.27 -0.55 8.24 8.84 1ioeA1 VAL 105 HA 0.16 0.31 1.35 -0.75 4.13 5.20 1ioeA1 VAL 105 HB -0.02 -0.01 0.11 -0.04 2.12 2.16 1ioeA1 VAL 105 HG13 0.17 0.01 -0.25 -0.04 0.97 0.86 1ioeA1 VAL 105 HG23 0.23 -0.02 -0.17 -0.04 0.95 0.94 1ioeA1 LEU 106 H 0.15 0.79 0.37 -0.55 8.37 9.13 1ioeA1 LEU 106 HA 0.10 0.17 0.90 -0.75 4.35 4.76 1ioeA1 LEU 106 HB2 0.10 -0.11 0.12 -0.04 1.64 1.71 1ioeA1 LEU 106 HB3 0.08 0.06 -0.10 -0.04 1.64 1.64 1ioeA1 LEU 106 HG 0.15 -0.04 -0.18 -0.04 1.64 1.53 1ioeA1 LEU 106 HD13 0.20 -0.00 -0.19 -0.04 0.93 0.89 1ioeA1 LEU 106 HD23 0.23 0.01 -0.16 -0.04 0.89 0.93 1ioeA1 ARG 107 H -0.01 0.49 0.34 -0.55 8.46 8.72 1ioeA1 ARG 107 HA -0.56 0.29 1.07 -0.75 4.34 4.39 1ioeA1 ARG 107 HB2 -0.25 0.02 0.08 -0.04 1.90 1.71 1ioeA1 ARG 107 HB3 -0.11 -0.12 0.23 -0.04 1.80 1.76 1ioeA1 ARG 107 HG2 -0.22 0.05 -0.19 -0.04 1.67 1.27 1ioeA1 ARG 107 HG3 -0.65 0.07 0.05 -0.04 1.67 1.10 1ioeA1 ARG 107 HD2 -0.08 0.04 -0.00 -0.04 3.22 3.14 1ioeA1 ARG 107 HD3 -0.11 -0.06 -0.02 -0.04 3.22 2.99 1ioeA1 LEU 108 H -0.09 0.86 0.31 -0.55 8.37 8.91 1ioeA1 LEU 108 HA 0.01 0.10 0.58 -0.75 4.35 4.28 1ioeA1 LEU 108 HB2 0.02 0.00 0.03 -0.04 1.64 1.65 1ioeA1 LEU 108 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 1ioeA1 LEU 108 HG -0.05 0.03 -0.28 -0.04 1.64 1.30 1ioeA1 LEU 108 HD13 -0.30 0.02 -0.14 -0.04 0.93 0.47 1ioeA1 LEU 108 HD23 0.00 -0.02 -0.24 -0.04 0.89 0.59 1ioeA1 LYS 109 H 0.06 0.42 0.21 -0.55 8.42 8.55 1ioeA1 LYS 109 HA 0.07 0.12 0.56 -0.75 4.32 4.31 1ioeA1 LYS 109 HB2 0.02 -0.05 -0.13 -0.04 1.87 1.67 1ioeA1 LYS 109 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.74 1ioeA1 LYS 109 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1ioeA1 LYS 109 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 1ioeA1 LYS 109 HD2 0.04 0.05 0.15 -0.04 1.69 1.89 1ioeA1 LYS 109 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1ioeA1 LYS 109 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ioeA1 LYS 109 HE3 0.02 -0.00 -0.11 -0.04 2.99 2.86 1ioeA1 THR 110 H 0.12 0.14 -0.07 -0.55 8.28 7.92 1ioeA1 THR 110 HA 0.11 0.18 0.63 -0.75 4.39 4.56 1ioeA1 THR 110 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1ioeA1 THR 110 HG23 0.04 -0.03 -0.22 -0.04 1.22 0.97 1ioeA1 PRO 111 HA -0.97 0.19 0.39 -0.51 4.44 3.55 1ioeA1 PRO 111 HB2 -0.28 -0.00 -0.02 -0.04 2.28 1.94 1ioeA1 PRO 111 HB3 -0.53 0.00 0.00 -0.04 2.02 1.45 1ioeA1 PRO 111 HG2 -0.14 0.02 0.04 -0.04 2.03 1.90 1ioeA1 PRO 111 HG3 -1.14 0.03 0.02 -0.04 2.03 0.89 1ioeA1 PRO 111 HD2 -0.09 0.09 0.14 -0.04 3.68 3.78 1ioeA1 PRO 111 HD3 0.03 0.18 0.14 -0.04 3.65 3.96 1ioeA1 ILE 112 H -0.37 0.82 0.41 -0.55 8.25 8.56 1ioeA1 ILE 112 HA -0.14 0.06 0.46 -0.75 4.18 3.81 1ioeA1 ILE 112 HB 0.09 -0.14 0.15 -0.04 1.89 1.95 1ioeA1 ILE 112 HG12 -0.77 0.00 -0.06 -0.04 1.49 0.63 1ioeA1 ILE 112 HG13 -0.33 0.12 -0.01 -0.04 1.21 0.95 1ioeA1 ILE 112 HG23 0.19 -0.00 -0.32 -0.04 0.93 0.76 1ioeA1 ILE 112 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1ioeA1 THR 113 H 0.07 0.18 0.08 -0.55 8.28 8.06 1ioeA1 THR 113 HA -0.22 0.08 0.78 -0.75 4.39 4.28 1ioeA1 THR 113 HB -0.05 -0.00 0.02 -0.04 4.32 4.24 1ioeA1 THR 113 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.12 1ioeA1 PHE 114 H -0.40 0.10 0.08 -0.55 8.34 7.57 1ioeA1 PHE 114 HA -0.00 0.18 0.40 -0.75 4.62 4.44 1ioeA1 PHE 114 HB2 0.00 -0.11 0.12 -0.04 3.15 3.12 1ioeA1 PHE 114 HB3 0.01 0.14 0.19 -0.04 3.06 3.36 1ioeA1 PHE 114 HD2 0.00 0.00 -0.17 -0.04 7.28 7.07 1ioeA1 PHE 114 HE2 -0.00 -0.01 -0.14 -0.04 7.38 7.18 1ioeA1 PHE 114 HZ 0.02 -0.26 -0.19 -0.04 7.32 6.86 1ioeA1 ARG 115 H 0.12 0.41 0.30 -0.55 8.46 8.73 1ioeA1 ARG 115 HA 0.06 0.04 0.49 -0.75 4.34 4.17 1ioeA1 ARG 115 HB2 0.03 -0.15 0.19 -0.04 1.90 1.92 1ioeA1 ARG 115 HB3 0.04 0.12 -0.19 -0.04 1.80 1.73 1ioeA1 ARG 115 HG2 0.02 0.24 -0.17 -0.04 1.67 1.72 1ioeA1 ARG 115 HG3 0.02 -0.07 0.03 -0.04 1.67 1.61 1ioeA1 ARG 115 HD2 0.06 0.18 -0.09 -0.04 3.22 3.32 1ioeA1 ARG 115 HD3 0.06 -0.07 -0.09 -0.04 3.22 3.09 1ioeA1 MET 116 H 0.01 0.12 0.14 -0.55 8.47 8.19 1ioeA1 MET 116 HA -0.02 0.00 0.47 -0.75 4.52 4.21 1ioeA1 MET 116 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 1ioeA1 MET 116 HB3 -0.01 0.05 0.13 -0.04 2.03 2.16 1ioeA1 MET 116 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 1ioeA1 MET 116 HG3 -0.04 -0.00 -0.14 -0.04 2.56 2.33 1ioeA1 MET 116 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.96 1ioeA1 ASN 117 H -0.08 0.09 0.21 -0.55 8.53 8.20 1ioeA1 ASN 117 HA -0.14 -0.11 0.32 -0.75 4.76 4.07 1ioeA1 ASN 117 HB2 -0.03 0.37 0.17 -0.04 2.88 3.35 1ioeA1 ASN 117 HB3 -0.07 0.02 0.17 -0.04 2.79 2.88 1ioeA1 ASN 117 HD21 -0.04 -0.05 -0.08 -0.04 7.03 6.82 1ioeA1 ASN 117 HD22 -0.04 -0.00 -0.59 -0.04 7.74 7.07 1ioeA1 VAL 118 H -0.05 0.33 -0.27 -0.55 8.24 7.70 1ioeA1 VAL 118 HA -0.06 0.33 0.65 -0.75 4.13 4.31 1ioeA1 VAL 118 HB 0.08 -0.21 0.06 -0.04 2.12 2.00 1ioeA1 VAL 118 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.85 1ioeA1 VAL 118 HG23 0.02 0.02 -0.35 -0.04 0.95 0.60 1ioeA1 ALA 119 H -0.14 0.51 0.04 -0.55 8.40 8.27 1ioeA1 ALA 119 HA -0.51 0.11 0.68 -0.75 4.34 3.87 1ioeA1 ALA 119 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.24 1ioeA1 PRO 120 HA 0.02 0.20 0.82 -0.51 4.44 4.97 1ioeA1 PRO 120 HB2 -0.04 0.19 -0.28 -0.04 2.28 2.11 1ioeA1 PRO 120 HB3 -0.21 -0.08 -0.28 -0.04 2.02 1.40 1ioeA1 PRO 120 HG2 -0.13 0.04 -0.09 -0.04 2.03 1.81 1ioeA1 PRO 120 HG3 -0.25 -0.04 -0.07 -0.04 2.03 1.63 1ioeA1 PRO 120 HD2 -0.41 0.07 0.16 -0.04 3.68 3.46 1ioeA1 PRO 120 HD3 -1.80 0.11 0.02 -0.04 3.65 1.94 1ioeA1 ALA 121 H 0.02 0.56 0.27 -0.55 8.40 8.71 1ioeA1 ALA 121 HA -0.34 0.15 0.75 -0.75 4.34 4.14 1ioeA1 ALA 121 HB3 -0.54 -0.03 -0.06 -0.04 1.41 0.74 1ioeA1 CYS 122 H -0.33 0.34 0.21 -0.55 8.50 8.18 1ioeA1 CYS 122 HA -0.00 0.20 0.77 -0.75 4.58 4.79 1ioeA1 CYS 122 HB2 -0.27 -0.03 0.03 -0.04 2.97 2.66 1ioeA1 CYS 122 HB3 0.13 0.02 -0.05 -0.04 2.97 3.04 1ioeA1 LEU 123 H 0.10 0.21 0.19 -0.55 8.37 8.31 1ioeA1 LEU 123 HA 0.14 0.13 0.73 -0.75 4.35 4.60 1ioeA1 LEU 123 HB2 0.08 -0.03 0.20 -0.04 1.64 1.85 1ioeA1 LEU 123 HB3 0.09 0.03 0.04 -0.04 1.64 1.76 1ioeA1 LEU 123 HG 0.06 -0.02 0.01 -0.04 1.64 1.65 1ioeA1 LEU 123 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.98 1ioeA1 LEU 123 HD23 0.06 0.00 -0.03 -0.04 0.89 0.89 1ioeA1 PRO 124 HA 0.10 0.13 0.59 -0.51 4.44 4.75 1ioeA1 PRO 124 HB2 0.16 -0.02 0.06 -0.04 2.28 2.44 1ioeA1 PRO 124 HB3 -0.23 0.05 -0.00 -0.04 2.02 1.80 1ioeA1 PRO 124 HG2 0.07 -0.00 -0.11 -0.04 2.03 1.94 1ioeA1 PRO 124 HG3 0.05 0.00 -0.06 -0.04 2.03 1.99 1ioeA1 PRO 124 HD2 0.15 0.15 0.23 -0.04 3.68 4.17 1ioeA1 PRO 124 HD3 0.31 0.18 0.15 -0.04 3.65 4.26 1ioeA1 GLU 124 H 0.09 0.10 0.12 -0.55 8.60 8.36 1ioeA1 GLU 124 HA 0.04 0.16 0.57 -0.75 4.29 4.31 1ioeA1 GLU 124 HB2 -0.03 0.13 0.10 -0.04 2.09 2.25 1ioeA1 GLU 124 HB3 0.07 -0.08 0.08 -0.04 1.99 2.02 1ioeA1 GLU 124 HG2 0.02 -0.01 0.13 -0.04 2.34 2.44 1ioeA1 GLU 124 HG3 -0.00 0.11 0.04 -0.04 2.34 2.44 1ioeA1 ARG 125 H 0.04 0.17 0.17 -0.55 8.46 8.29 1ioeA1 ARG 125 HA 0.01 0.12 0.43 -0.75 4.34 4.15 1ioeA1 ARG 125 HB2 0.02 0.06 0.22 -0.04 1.90 2.16 1ioeA1 ARG 125 HB3 0.01 -0.12 0.24 -0.04 1.80 1.88 1ioeA1 ARG 125 HG2 -0.03 -0.03 -0.20 -0.04 1.67 1.37 1ioeA1 ARG 125 HG3 -0.02 0.09 0.04 -0.04 1.67 1.73 1ioeA1 ARG 125 HD2 -0.04 0.05 -0.03 -0.04 3.22 3.15 1ioeA1 ARG 125 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 1ioeA1 ASP 126 H 0.01 0.15 0.07 -0.55 8.40 8.09 1ioeA1 ASP 126 HA -0.04 0.09 0.35 -0.75 4.63 4.28 1ioeA1 ASP 126 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1ioeA1 ASP 126 HB3 -0.00 0.08 0.01 -0.04 2.70 2.75 1ioeA1 TRP 127 H 0.17 0.04 -0.41 -0.55 7.97 7.23 1ioeA1 TRP 127 HA -0.14 0.11 0.44 -0.75 4.62 4.27 1ioeA1 TRP 127 HB2 -0.11 0.00 0.04 -0.04 3.23 3.11 1ioeA1 TRP 127 HB3 -0.16 -0.01 0.01 -0.04 3.23 3.04 1ioeA1 TRP 127 HD1 -0.12 0.01 0.01 -0.04 7.22 7.07 1ioeA1 TRP 127 HE1 -0.14 0.04 -0.02 -0.04 10.20 10.04 1ioeA1 TRP 127 HE3 -0.36 -0.06 -0.11 -0.04 7.59 7.02 1ioeA1 TRP 127 HZ2 -0.04 0.04 -0.05 -0.04 7.44 7.35 1ioeA1 TRP 127 HZ3 -1.49 0.02 -0.06 -0.04 7.13 5.56 1ioeA1 TRP 127 HH2 -0.17 0.09 -0.05 -0.04 7.19 7.01 1ioeA1 ALA 128 H 0.02 0.48 -0.15 -0.55 8.40 8.21 1ioeA1 ALA 128 HA -0.47 0.01 0.49 -0.75 4.34 3.62 1ioeA1 ALA 128 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1ioeA1 GLU 129 H -0.15 0.57 0.03 -0.55 8.60 8.51 1ioeA1 GLU 129 HA -0.26 0.01 0.39 -0.75 4.29 3.68 1ioeA1 GLU 129 HB2 -0.13 0.06 0.05 -0.04 2.09 2.02 1ioeA1 GLU 129 HB3 -0.16 0.02 0.01 -0.04 1.99 1.82 1ioeA1 GLU 129 HG2 -0.14 -0.06 0.01 -0.04 2.34 2.12 1ioeA1 GLU 129 HG3 -0.09 0.14 -0.05 -0.04 2.34 2.29 1ioeA1 SER 130 H -0.24 0.33 -0.32 -0.55 8.46 7.68 1ioeA1 SER 130 HA -0.22 0.11 0.53 -0.75 4.49 4.15 1ioeA1 SER 130 HB2 -0.14 -0.01 0.09 -0.04 3.95 3.86 1ioeA1 SER 130 HB3 -0.21 -0.01 0.15 -0.04 3.93 3.81 1ioeA1 THR 131 H -0.64 0.50 0.00 -0.55 8.28 7.59 1ioeA1 THR 131 HA -0.45 0.24 0.97 -0.75 4.39 4.39 1ioeA1 THR 131 HB -1.37 -0.01 -0.03 -0.04 4.32 2.87 1ioeA1 THR 131 HG23 -0.46 -0.00 0.02 -0.04 1.22 0.74 1ioeA1 LEU 131 H -0.64 0.41 0.10 -0.55 8.37 7.70 1ioeA1 LEU 131 HA -0.44 0.14 0.77 -0.75 4.35 4.07 1ioeA1 LEU 131 HB2 -0.50 0.10 0.36 -0.04 1.64 1.56 1ioeA1 LEU 131 HB3 -0.25 -0.02 0.05 -0.04 1.64 1.38 1ioeA1 LEU 131 HG -0.16 -0.04 -0.02 -0.04 1.64 1.38 1ioeA1 LEU 131 HD13 -0.98 0.03 -0.15 -0.04 0.93 -0.21 1ioeA1 LEU 131 HD23 -0.26 -0.02 -0.03 -0.04 0.89 0.53 1ioeA1 MET 131 H -0.43 0.44 0.12 -0.55 8.47 8.06 1ioeA1 MET 131 HA -1.33 0.11 0.39 -0.75 4.52 2.93 1ioeA1 MET 131 HB2 -0.48 0.09 0.09 -0.04 2.15 1.81 1ioeA1 MET 131 HB3 -0.80 0.02 0.13 -0.04 2.03 1.33 1ioeA1 MET 131 HG2 -0.43 0.02 -0.03 -0.04 2.63 2.15 1ioeA1 MET 131 HG3 -0.32 -0.07 -0.02 -0.04 2.56 2.11 1ioeA1 MET 131 HE3 -0.58 0.01 -0.02 -0.04 2.10 1.47 1ioeA1 THR 132 H -0.44 0.00 -1.04 -0.55 8.28 6.25 1ioeA1 THR 132 HA -0.34 0.12 0.70 -0.75 4.39 4.11 1ioeA1 THR 132 HB -0.21 -0.09 0.08 -0.04 4.32 4.06 1ioeA1 THR 132 HG23 -0.27 -0.00 -0.09 -0.04 1.22 0.82 1ioeA1 GLN 133 H -0.32 0.34 -0.28 -0.55 8.47 7.66 1ioeA1 GLN 133 HA -0.09 -0.03 0.48 -0.75 4.36 3.96 1ioeA1 GLN 133 HB2 -0.15 0.13 0.27 -0.04 2.15 2.36 1ioeA1 GLN 133 HB3 0.08 0.09 0.07 -0.04 2.02 2.21 1ioeA1 GLN 133 HG2 0.04 -0.00 0.12 -0.04 2.40 2.51 1ioeA1 GLN 133 HG3 0.02 -0.23 0.17 -0.04 2.39 2.32 1ioeA1 GLN 133 HE21 0.21 -0.09 0.14 -0.04 6.97 7.18 1ioeA1 GLN 133 HE22 0.08 -0.03 0.15 -0.04 7.69 7.85 1ioeA1 LYS 134 H 0.01 0.03 0.16 -0.55 8.42 8.07 1ioeA1 LYS 134 HA 0.04 0.12 0.43 -0.75 4.32 4.15 1ioeA1 LYS 134 HB2 0.03 -0.12 0.22 -0.04 1.87 1.97 1ioeA1 LYS 134 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 1ioeA1 LYS 134 HG2 0.01 -0.00 0.14 -0.04 1.46 1.56 1ioeA1 LYS 134 HG3 0.02 -0.02 0.08 -0.04 1.46 1.49 1ioeA1 LYS 134 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1ioeA1 LYS 134 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1ioeA1 LYS 134 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1ioeA1 LYS 134 HE3 -0.02 0.05 -0.31 -0.04 2.99 2.67 1ioeA1 THR 135 H 0.05 0.02 0.05 -0.55 8.28 7.85 1ioeA1 THR 135 HA -0.08 0.18 0.81 -0.75 4.39 4.56 1ioeA1 THR 135 HB -0.06 -0.02 -0.16 -0.04 4.32 4.05 1ioeA1 THR 135 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 1ioeA1 GLY 136 H -0.20 0.29 0.09 -0.55 8.43 8.07 1ioeA1 GLY 136 HA2 -0.10 0.08 0.69 -0.51 4.01 4.17 1ioeA1 GLY 136 HA3 -0.38 0.04 0.20 -0.51 4.01 3.37 1ioeA1 ILE 137 H -0.26 0.65 0.28 -0.55 8.25 8.37 1ioeA1 ILE 137 HA -0.10 0.28 1.24 -0.75 4.18 4.84 1ioeA1 ILE 137 HB 0.10 -0.03 0.16 -0.04 1.89 2.08 1ioeA1 ILE 137 HG12 0.11 -0.05 -0.23 -0.04 1.49 1.27 1ioeA1 ILE 137 HG13 0.30 -0.02 -0.11 -0.04 1.21 1.33 1ioeA1 ILE 137 HG23 0.04 0.01 -0.24 -0.04 0.93 0.69 1ioeA1 ILE 137 HD13 0.05 0.04 -0.16 -0.04 0.88 0.78 1ioeA1 VAL 138 H -0.08 0.65 0.33 -0.55 8.24 8.60 1ioeA1 VAL 138 HA 0.01 0.34 1.00 -0.75 4.13 4.72 1ioeA1 VAL 138 HB 0.05 -0.05 -0.07 -0.04 2.12 2.01 1ioeA1 VAL 138 HG13 0.07 0.04 -0.12 -0.04 0.97 0.91 1ioeA1 VAL 138 HG23 0.25 0.00 -0.12 -0.04 0.95 1.04 1ioeA1 SER 139 H 0.05 0.41 0.32 -0.55 8.46 8.70 1ioeA1 SER 139 HA -0.03 0.21 0.94 -0.75 4.49 4.86 1ioeA1 SER 139 HB2 -0.10 0.13 0.18 -0.04 3.95 4.13 1ioeA1 SER 139 HB3 -0.01 -0.10 -0.18 -0.04 3.93 3.60 1ioeA1 GLY 140 H -0.14 0.62 0.38 -0.55 8.43 8.75 1ioeA1 GLY 140 HA2 -0.24 0.04 0.42 -0.51 4.01 3.72 1ioeA1 GLY 140 HA3 -0.07 0.03 0.63 -0.51 4.01 4.09 1ioeA1 PHE 141 H 0.01 0.17 0.09 -0.55 8.34 8.06 1ioeA1 PHE 141 HA -0.01 0.28 0.86 -0.75 4.62 5.00 1ioeA1 PHE 141 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.06 1ioeA1 PHE 141 HB3 -0.01 0.10 0.08 -0.04 3.06 3.19 1ioeA1 PHE 141 HD2 -0.02 0.16 -0.24 -0.04 7.28 7.14 1ioeA1 PHE 141 HE2 -0.02 -0.03 -0.48 -0.04 7.38 6.81 1ioeA1 PHE 141 HZ -0.03 -0.04 -0.56 -0.04 7.32 6.65 1ioeA1 GLY 142 H 0.06 -0.08 -0.28 -0.55 8.43 7.58 1ioeA1 GLY 142 HA2 0.07 -0.04 0.32 -0.51 4.01 3.85 1ioeA1 GLY 142 HA3 0.05 -0.08 0.10 -0.51 4.01 3.57 1ioeA1 ARG 143 H 0.02 0.36 0.05 -0.55 8.46 8.34 1ioeA1 ARG 143 HA -0.02 0.20 -0.04 -0.75 4.34 3.72 1ioeA1 ARG 143 HB2 -0.03 -0.07 -0.16 -0.04 1.90 1.59 1ioeA1 ARG 143 HB3 -0.12 -0.12 -0.13 -0.04 1.80 1.40 1ioeA1 ARG 143 HG2 -0.02 -0.05 -0.30 -0.04 1.67 1.26 1ioeA1 ARG 143 HG3 0.01 0.16 -0.01 -0.04 1.67 1.79 1ioeA1 ARG 143 HD2 0.01 -0.10 -0.04 -0.04 3.22 3.06 1ioeA1 ARG 143 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.14 1ioeA1 THR 144 H -0.12 -0.06 0.10 -0.55 8.28 7.65 1ioeA1 THR 144 HA 0.02 0.56 0.71 -0.75 4.39 4.93 1ioeA1 THR 144 HB 0.05 -0.12 -0.04 -0.04 4.32 4.17 1ioeA1 THR 144 HG23 0.04 0.01 0.11 -0.04 1.22 1.34 1ioeA1 HIS 145 H -0.26 0.16 0.08 -0.55 8.41 7.84 1ioeA1 HIS 145 HA 0.02 0.20 0.42 -0.75 4.63 4.51 1ioeA1 HIS 145 HB2 0.01 -0.01 0.08 -0.04 3.26 3.30 1ioeA1 HIS 145 HB3 0.01 0.14 -0.08 -0.04 3.20 3.23 1ioeA1 HIS 145 HD2 0.01 0.07 -0.10 -0.04 6.97 6.91 1ioeA1 HIS 145 HE1 0.01 0.21 -0.60 -0.04 7.75 7.33 1ioeA1 GLU 147 H 0.15 0.24 0.05 -0.55 8.60 8.49 1ioeA1 GLU 147 HA 0.04 0.04 0.25 -0.75 4.29 3.87 1ioeA1 GLU 147 HB2 0.07 0.11 0.16 -0.04 2.09 2.40 1ioeA1 GLU 147 HB3 0.10 -0.01 0.09 -0.04 1.99 2.13 1ioeA1 GLU 147 HG2 0.05 0.05 -0.15 -0.04 2.34 2.25 1ioeA1 GLU 147 HG3 0.04 -0.05 -0.07 -0.04 2.34 2.23 1ioeA1 LYS 148 H 0.39 0.06 -0.21 -0.55 8.42 8.11 1ioeA1 LYS 148 HA 0.04 0.21 0.73 -0.75 4.32 4.55 1ioeA1 LYS 148 HB2 0.24 -0.00 0.07 -0.04 1.87 2.14 1ioeA1 LYS 148 HB3 0.10 0.04 0.16 -0.04 1.79 2.05 1ioeA1 LYS 148 HG2 0.07 0.04 -0.05 -0.04 1.46 1.48 1ioeA1 LYS 148 HG3 0.12 -0.15 -0.04 -0.04 1.46 1.35 1ioeA1 LYS 148 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.70 1ioeA1 LYS 148 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 1ioeA1 LYS 148 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1ioeA1 LYS 148 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1ioeA1 GLY 149 H -0.40 0.44 -0.46 -0.55 8.43 7.46 1ioeA1 GLY 149 HA2 -0.28 0.14 0.54 -0.51 4.01 3.90 1ioeA1 GLY 149 HA3 -0.77 -0.13 0.36 -0.51 4.01 2.95 1ioeA1 ARG 150 H -0.12 0.15 0.17 -0.55 8.46 8.11 1ioeA1 ARG 150 HA -0.03 0.17 0.90 -0.75 4.34 4.63 1ioeA1 ARG 150 HB2 -0.01 0.03 0.06 -0.04 1.90 1.95 1ioeA1 ARG 150 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.68 1ioeA1 ARG 150 HG2 -0.00 -0.10 0.03 -0.04 1.67 1.55 1ioeA1 ARG 150 HG3 -0.01 0.09 -0.04 -0.04 1.67 1.67 1ioeA1 ARG 150 HD2 -0.00 0.12 -0.06 -0.04 3.22 3.23 1ioeA1 ARG 150 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1ioeA1 GLN 151 H 0.00 0.05 0.10 -0.55 8.47 8.08 1ioeA1 GLN 151 HA 0.03 0.02 0.18 -0.75 4.36 3.84 1ioeA1 GLN 151 HB2 0.02 -0.13 0.15 -0.04 2.15 2.15 1ioeA1 GLN 151 HB3 -0.00 0.04 -0.06 -0.04 2.02 1.95 1ioeA1 GLN 151 HG2 0.03 0.02 0.08 -0.04 2.40 2.48 1ioeA1 GLN 151 HG3 0.07 0.20 -0.02 -0.04 2.39 2.60 1ioeA1 GLN 151 HE21 0.10 -0.16 0.12 -0.04 6.97 6.98 1ioeA1 GLN 151 HE22 0.08 0.23 0.21 -0.04 7.69 8.18 1ioeA1 SER 152 H 0.08 0.93 0.22 -0.55 8.46 9.14 1ioeA1 SER 152 HA 0.03 0.00 0.65 -0.75 4.49 4.42 1ioeA1 SER 152 HB2 0.07 0.20 0.05 -0.04 3.95 4.23 1ioeA1 SER 152 HB3 0.19 0.04 0.10 -0.04 3.93 4.22 1ioeA1 THR 153 H 0.02 0.04 0.19 -0.55 8.28 7.99 1ioeA1 THR 153 HA -0.11 0.16 0.66 -0.75 4.39 4.34 1ioeA1 THR 153 HB -0.02 -0.05 -0.09 -0.04 4.32 4.12 1ioeA1 THR 153 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1ioeA1 ARG 154 H 0.07 0.01 0.11 -0.55 8.46 8.10 1ioeA1 ARG 154 HA 0.13 0.23 0.87 -0.75 4.34 4.83 1ioeA1 ARG 154 HB2 0.06 -0.02 0.07 -0.04 1.90 1.97 1ioeA1 ARG 154 HB3 0.07 0.07 0.07 -0.04 1.80 1.97 1ioeA1 ARG 154 HG2 0.03 -0.09 -0.05 -0.04 1.67 1.51 1ioeA1 ARG 154 HG3 0.03 -0.00 0.00 -0.04 1.67 1.66 1ioeA1 ARG 154 HD2 0.04 0.04 0.06 -0.04 3.22 3.32 1ioeA1 ARG 154 HD3 0.05 0.12 0.19 -0.04 3.22 3.53 1ioeA1 LEU 155 H 0.20 0.35 0.25 -0.55 8.37 8.62 1ioeA1 LEU 155 HA -0.14 0.21 0.70 -0.75 4.35 4.37 1ioeA1 LEU 155 HB2 -0.19 0.01 0.03 -0.04 1.64 1.45 1ioeA1 LEU 155 HB3 -0.06 -0.04 0.21 -0.04 1.64 1.71 1ioeA1 LEU 155 HG -0.24 -0.08 -0.27 -0.04 1.64 1.01 1ioeA1 LEU 155 HD13 -0.82 -0.00 -0.01 -0.04 0.93 0.06 1ioeA1 LEU 155 HD23 -0.32 0.00 -0.02 -0.04 0.89 0.51 1ioeA1 LYS 156 H -0.13 0.59 0.34 -0.55 8.42 8.66 1ioeA1 LYS 156 HA -0.03 0.08 1.13 -0.75 4.32 4.75 1ioeA1 LYS 156 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 1ioeA1 LYS 156 HB3 0.00 0.14 0.02 -0.04 1.79 1.91 1ioeA1 LYS 156 HG2 0.03 -0.08 -0.21 -0.04 1.46 1.15 1ioeA1 LYS 156 HG3 0.05 0.05 -0.12 -0.04 1.46 1.40 1ioeA1 LYS 156 HD2 0.04 -0.16 -0.03 -0.04 1.69 1.50 1ioeA1 LYS 156 HD3 0.03 0.20 -0.01 -0.04 1.68 1.86 1ioeA1 LYS 156 HE2 0.02 0.09 -0.09 -0.04 2.99 2.97 1ioeA1 LYS 156 HE3 0.03 -0.18 -0.10 -0.04 2.99 2.69 1ioeA1 MET 157 H -0.02 0.40 0.04 -0.55 8.47 8.35 1ioeA1 MET 157 HA -0.02 0.30 0.95 -0.75 4.52 4.99 1ioeA1 MET 157 HB2 -0.01 -0.00 -0.12 -0.04 2.15 1.98 1ioeA1 MET 157 HB3 -0.06 0.02 -0.17 -0.04 2.03 1.77 1ioeA1 MET 157 HG2 -0.05 -0.02 -0.31 -0.04 2.63 2.20 1ioeA1 MET 157 HG3 -0.02 -0.01 -0.17 -0.04 2.56 2.31 1ioeA1 MET 157 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.91 1ioeA1 LEU 158 H 0.01 0.90 0.31 -0.55 8.37 9.04 1ioeA1 LEU 158 HA 0.04 0.05 0.97 -0.75 4.35 4.66 1ioeA1 LEU 158 HB2 0.04 0.09 -0.29 -0.04 1.64 1.44 1ioeA1 LEU 158 HB3 0.05 -0.09 -0.12 -0.04 1.64 1.43 1ioeA1 LEU 158 HG 0.08 0.13 -0.24 -0.04 1.64 1.56 1ioeA1 LEU 158 HD13 0.12 -0.02 -0.43 -0.04 0.93 0.56 1ioeA1 LEU 158 HD23 0.14 0.00 -0.11 -0.04 0.89 0.88 1ioeA1 GLU 159 H 0.06 0.13 0.13 -0.55 8.60 8.37 1ioeA1 GLU 159 HA -0.01 0.25 0.78 -0.75 4.29 4.56 1ioeA1 GLU 159 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1ioeA1 GLU 159 HB3 0.09 -0.02 0.17 -0.04 1.99 2.18 1ioeA1 GLU 159 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.15 1ioeA1 GLU 159 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 1ioeA1 VAL 160 H -0.13 0.55 0.22 -0.55 8.24 8.33 1ioeA1 VAL 160 HA -0.18 0.25 0.98 -0.75 4.13 4.42 1ioeA1 VAL 160 HB -0.10 0.02 -0.23 -0.04 2.12 1.77 1ioeA1 VAL 160 HG13 0.04 0.01 -0.37 -0.04 0.97 0.61 1ioeA1 VAL 160 HG23 -0.24 0.00 -0.11 -0.04 0.95 0.56 1ioeA1 PRO 161 HA -0.11 0.02 0.40 -0.51 4.44 4.25 1ioeA1 PRO 161 HB2 -0.24 0.12 0.08 -0.04 2.28 2.20 1ioeA1 PRO 161 HB3 -0.08 0.02 0.09 -0.04 2.02 2.02 1ioeA1 PRO 161 HG2 -0.40 -0.00 0.08 -0.04 2.03 1.67 1ioeA1 PRO 161 HG3 -0.08 -0.03 0.03 -0.04 2.03 1.90 1ioeA1 PRO 161 HD2 -1.08 0.17 0.13 -0.04 3.68 2.86 1ioeA1 PRO 161 HD3 -0.41 0.26 0.12 -0.04 3.65 3.58 1ioeA1 TYR 162 H 0.06 0.61 0.37 -0.55 8.29 8.78 1ioeA1 TYR 162 HA -0.03 0.05 0.62 -0.75 4.56 4.45 1ioeA1 TYR 162 HB2 -0.09 0.25 0.23 -0.04 3.06 3.41 1ioeA1 TYR 162 HB3 -0.12 -0.06 -0.03 -0.04 2.98 2.74 1ioeA1 TYR 162 HD2 -0.17 0.15 -0.18 -0.04 7.15 6.92 1ioeA1 TYR 162 HE2 -0.55 -0.02 -0.15 -0.04 6.85 6.09 1ioeA1 VAL 163 H 0.10 0.38 0.10 -0.55 8.24 8.27 1ioeA1 VAL 163 HA -0.12 0.16 0.89 -0.75 4.13 4.31 1ioeA1 VAL 163 HB -0.18 -0.02 -0.34 -0.04 2.12 1.55 1ioeA1 VAL 163 HG13 -0.72 0.03 -0.27 -0.04 0.97 -0.03 1ioeA1 VAL 163 HG23 -0.25 0.01 -0.32 -0.04 0.95 0.36 1ioeA1 ASP 164 H -0.11 0.14 0.09 -0.55 8.40 7.97 1ioeA1 ASP 164 HA -0.06 0.09 0.39 -0.75 4.63 4.29 1ioeA1 ASP 164 HB2 -0.05 0.13 0.13 -0.04 2.71 2.88 1ioeA1 ASP 164 HB3 -0.07 -0.02 0.16 -0.04 2.70 2.73 1ioeA1 ARG 165 H -0.05 0.18 0.22 -0.55 8.46 8.26 1ioeA1 ARG 165 HA -0.01 0.10 0.39 -0.75 4.34 4.06 1ioeA1 ARG 165 HB2 -0.04 0.08 0.20 -0.04 1.90 2.10 1ioeA1 ARG 165 HB3 -0.03 -0.06 0.13 -0.04 1.80 1.80 1ioeA1 ARG 165 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1ioeA1 ARG 165 HG3 0.01 0.03 0.12 -0.04 1.67 1.79 1ioeA1 ARG 165 HD2 -0.03 0.04 0.07 -0.04 3.22 3.27 1ioeA1 ARG 165 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.15 1ioeA1 ASN 166 H -0.03 0.04 -0.23 -0.55 8.53 7.76 1ioeA1 ASN 166 HA 0.00 0.11 0.37 -0.75 4.76 4.49 1ioeA1 ASN 166 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.90 1ioeA1 ASN 166 HB3 -0.00 -0.00 0.03 -0.04 2.79 2.77 1ioeA1 ASN 166 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.02 1ioeA1 ASN 166 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.69 1ioeA1 SER 167 H -0.02 0.06 -0.08 -0.55 8.46 7.88 1ioeA1 SER 167 HA 0.04 0.02 0.33 -0.75 4.49 4.12 1ioeA1 SER 167 HB2 -0.11 0.10 -0.00 -0.04 3.95 3.90 1ioeA1 SER 167 HB3 0.04 0.03 -0.04 -0.04 3.93 3.92 1ioeA1 CYS 168 H -0.06 0.42 -0.59 -0.55 8.50 7.72 1ioeA1 CYS 168 HA 0.03 -0.07 0.20 -0.75 4.58 3.98 1ioeA1 CYS 168 HB2 -0.05 0.03 -0.02 -0.04 2.97 2.89 1ioeA1 CYS 168 HB3 0.01 0.46 0.22 -0.04 2.97 3.62 1ioeA1 LYS 169 H 0.04 0.39 0.07 -0.55 8.42 8.37 1ioeA1 LYS 169 HA 0.10 -0.04 0.41 -0.75 4.32 4.04 1ioeA1 LYS 169 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 1ioeA1 LYS 169 HB3 0.06 -0.04 0.03 -0.04 1.79 1.79 1ioeA1 LYS 169 HG2 0.05 -0.06 0.05 -0.04 1.46 1.46 1ioeA1 LYS 169 HG3 0.08 -0.06 0.13 -0.04 1.46 1.56 1ioeA1 LYS 169 HD2 0.04 0.04 0.22 -0.04 1.69 1.95 1ioeA1 LYS 169 HD3 0.03 -0.07 0.10 -0.04 1.68 1.70 1ioeA1 LYS 169 HE2 0.05 0.16 0.06 -0.04 2.99 3.22 1ioeA1 LYS 169 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.85 1ioeA1 LEU 170 H 0.06 0.31 -0.23 -0.55 8.37 7.97 1ioeA1 LEU 170 HA 0.05 0.01 0.47 -0.75 4.35 4.12 1ioeA1 LEU 170 HB2 0.06 0.02 0.22 -0.04 1.64 1.91 1ioeA1 LEU 170 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 1ioeA1 LEU 170 HG 0.03 -0.01 -0.07 -0.04 1.64 1.55 1ioeA1 LEU 170 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1ioeA1 LEU 170 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1ioeA1 SER 171 H 0.12 0.39 0.14 -0.55 8.46 8.56 1ioeA1 SER 171 HA 0.07 -0.05 0.37 -0.75 4.49 4.13 1ioeA1 SER 171 HB2 0.09 0.15 -0.07 -0.04 3.95 4.09 1ioeA1 SER 171 HB3 0.28 -0.16 0.02 -0.04 3.93 4.02 1ioeA1 SER 172 H 0.13 0.28 -0.66 -0.55 8.46 7.66 1ioeA1 SER 172 HA 0.15 -0.01 0.59 -0.75 4.49 4.47 1ioeA1 SER 172 HB2 0.20 -0.09 0.06 -0.04 3.95 4.08 1ioeA1 SER 172 HB3 0.17 0.17 0.11 -0.04 3.93 4.34 1ioeA1 SER 173 H 0.21 0.04 0.12 -0.55 8.46 8.29 1ioeA1 SER 173 HA -0.03 0.22 0.74 -0.75 4.49 4.66 1ioeA1 SER 173 HB2 -0.15 -0.04 0.18 -0.04 3.95 3.90 1ioeA1 SER 173 HB3 -0.02 0.11 -0.05 -0.04 3.93 3.93 1ioeA1 PHE 174 H 0.23 0.31 0.03 -0.55 8.34 8.35 1ioeA1 PHE 174 HA -0.01 0.12 0.60 -0.75 4.62 4.57 1ioeA1 PHE 174 HB2 0.16 -0.10 -0.09 -0.04 3.15 3.08 1ioeA1 PHE 174 HB3 -0.18 0.05 -0.11 -0.04 3.06 2.79 1ioeA1 PHE 174 HD2 -0.07 -0.08 -0.03 -0.04 7.28 7.05 1ioeA1 PHE 174 HE2 -0.13 -0.01 -0.00 -0.04 7.38 7.19 1ioeA1 PHE 174 HZ -0.16 -0.03 -0.00 -0.04 7.32 7.09 1ioeA1 ILE 175 H 0.20 0.15 0.08 -0.55 8.25 8.14 1ioeA1 ILE 175 HA 0.13 0.09 0.37 -0.75 4.18 4.01 1ioeA1 ILE 175 HB 0.09 -0.01 0.19 -0.04 1.89 2.12 1ioeA1 ILE 175 HG12 0.06 0.05 0.00 -0.04 1.49 1.56 1ioeA1 ILE 175 HG13 0.08 -0.01 0.08 -0.04 1.21 1.33 1ioeA1 ILE 175 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 1ioeA1 ILE 175 HD13 0.05 0.00 0.02 -0.04 0.88 0.90 1ioeA1 ILE 176 H 0.17 0.24 0.21 -0.55 8.25 8.32 1ioeA1 ILE 176 HA 0.31 0.04 0.44 -0.75 4.18 4.22 1ioeA1 ILE 176 HB 0.12 -0.03 0.18 -0.04 1.89 2.12 1ioeA1 ILE 176 HG12 0.25 0.19 0.02 -0.04 1.49 1.91 1ioeA1 ILE 176 HG13 0.12 -0.01 -0.22 -0.04 1.21 1.05 1ioeA1 ILE 176 HG23 0.09 0.00 -0.15 -0.04 0.93 0.83 1ioeA1 ILE 176 HD13 0.22 -0.02 -0.16 -0.04 0.88 0.88 1ioeA1 THR 177 H 0.16 0.23 0.16 -0.55 8.28 8.28 1ioeA1 THR 177 HA 0.06 0.14 0.33 -0.75 4.39 4.17 1ioeA1 THR 177 HB 0.02 -0.11 0.20 -0.04 4.32 4.39 1ioeA1 THR 177 HG23 0.08 0.08 0.04 -0.04 1.22 1.38 1ioeA1 GLN 178 H -0.01 0.12 0.18 -0.55 8.47 8.21 1ioeA1 GLN 178 HA -0.01 0.22 0.56 -0.75 4.36 4.37 1ioeA1 GLN 178 HB2 -0.06 0.03 0.15 -0.04 2.15 2.23 1ioeA1 GLN 178 HB3 -0.03 0.01 0.14 -0.04 2.02 2.11 1ioeA1 GLN 178 HG2 -0.16 0.04 -0.22 -0.04 2.40 2.02 1ioeA1 GLN 178 HG3 -0.08 0.03 0.00 -0.04 2.39 2.30 1ioeA1 GLN 178 HE21 0.03 0.02 0.03 -0.04 6.97 7.00 1ioeA1 GLN 178 HE22 -0.06 0.04 0.00 -0.04 7.69 7.63 1ioeA1 ASN 179 H -0.09 -0.02 -0.18 -0.55 8.53 7.70 1ioeA1 ASN 179 HA -0.20 0.19 0.67 -0.75 4.76 4.67 1ioeA1 ASN 179 HB2 -0.17 -0.09 0.07 -0.04 2.88 2.65 1ioeA1 ASN 179 HB3 0.08 0.00 0.17 -0.04 2.79 2.99 1ioeA1 ASN 179 HD21 -1.42 0.07 0.00 -0.04 7.03 5.64 1ioeA1 ASN 179 HD22 -0.87 -0.09 0.03 -0.04 7.74 6.76 1ioeA1 MET 180 H 0.05 0.36 -0.45 -0.55 8.47 7.89 1ioeA1 MET 180 HA 0.09 0.09 1.05 -0.75 4.52 5.00 1ioeA1 MET 180 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 1ioeA1 MET 180 HB3 0.14 -0.02 -0.09 -0.04 2.03 2.02 1ioeA1 MET 180 HG2 0.13 -0.27 -0.18 -0.04 2.63 2.28 1ioeA1 MET 180 HG3 0.14 0.27 -0.15 -0.04 2.56 2.78 1ioeA1 MET 180 HE3 0.23 0.01 -0.14 -0.04 2.10 2.16 1ioeA1 PHE 181 H -0.18 0.64 0.28 -0.55 8.34 8.53 1ioeA1 PHE 181 HA -0.02 0.06 0.55 -0.75 4.62 4.46 1ioeA1 PHE 181 HB2 -0.02 0.03 0.11 -0.04 3.15 3.22 1ioeA1 PHE 181 HB3 -0.03 0.03 -0.29 -0.04 3.06 2.73 1ioeA1 PHE 181 HD2 -0.03 0.19 -0.32 -0.04 7.28 7.08 1ioeA1 PHE 181 HE2 -0.33 0.03 -0.22 -0.04 7.38 6.82 1ioeA1 PHE 181 HZ -1.45 -0.06 -0.24 -0.04 7.32 5.53 1ioeA1 CYS 182 H 0.11 0.11 0.11 -0.55 8.50 8.28 1ioeA1 CYS 182 HA -0.06 0.25 0.57 -0.75 4.58 4.59 1ioeA1 CYS 182 HB2 -0.06 0.02 -0.02 -0.04 2.97 2.87 1ioeA1 CYS 182 HB3 -0.12 -0.04 -0.12 -0.04 2.97 2.65 1ioeA1 ALA 183 H 0.12 0.22 0.19 -0.55 8.40 8.39 1ioeA1 ALA 183 HA -0.00 0.06 0.49 -0.75 4.34 4.13 1ioeA1 ALA 183 HB3 -0.13 0.06 -0.10 -0.04 1.41 1.19 1ioeA1 GLY 184 H -0.10 0.64 0.08 -0.55 8.43 8.50 1ioeA1 GLY 184 HA2 -0.13 0.01 0.27 -0.51 4.01 3.65 1ioeA1 GLY 184 HA3 0.09 0.06 0.88 -0.51 4.01 4.53 1ioeA1 TYR 185 H 0.17 0.35 0.22 -0.55 8.29 8.47 1ioeA1 TYR 185 HA 0.15 0.11 0.87 -0.75 4.56 4.93 1ioeA1 TYR 185 HB2 0.04 0.24 0.00 -0.04 3.06 3.30 1ioeA1 TYR 185 HB3 0.04 -0.23 0.01 -0.04 2.98 2.76 1ioeA1 TYR 185 HD2 0.05 0.05 0.02 -0.04 7.15 7.23 1ioeA1 TYR 185 HE2 0.03 0.04 0.02 -0.04 6.85 6.90 1ioeA1 ASP 185 H 0.25 0.03 0.12 -0.55 8.40 8.25 1ioeA1 ASP 185 HA -0.23 0.21 0.59 -0.75 4.63 4.45 1ioeA1 ASP 185 HB2 0.20 0.03 0.08 -0.04 2.71 2.98 1ioeA1 ASP 185 HB3 0.10 -0.12 0.21 -0.04 2.70 2.84 1ioeA1 THR 185 H 0.07 -0.05 0.14 -0.55 8.28 7.89 1ioeA1 THR 185 HA -0.00 0.17 0.75 -0.75 4.39 4.55 1ioeA1 THR 185 HB -0.00 0.05 0.02 -0.04 4.32 4.35 1ioeA1 THR 185 HG23 0.02 -0.00 0.02 -0.04 1.22 1.21 1ioeA1 LYS 186 H 0.00 -0.09 0.08 -0.55 8.42 7.86 1ioeA1 LYS 186 HA -0.08 -0.01 0.32 -0.75 4.32 3.80 1ioeA1 LYS 186 HB2 -0.28 -0.08 0.14 -0.04 1.87 1.61 1ioeA1 LYS 186 HB3 -0.31 0.04 -0.02 -0.04 1.79 1.46 1ioeA1 LYS 186 HG2 -0.26 0.04 -0.09 -0.04 1.46 1.11 1ioeA1 LYS 186 HG3 -0.24 -0.01 0.06 -0.04 1.46 1.22 1ioeA1 LYS 186 HD2 -1.01 -0.03 0.02 -0.04 1.69 0.63 1ioeA1 LYS 186 HD3 -1.42 0.05 -0.03 -0.04 1.68 0.24 1ioeA1 LYS 186 HE2 -0.23 0.02 -0.02 -0.04 2.99 2.72 1ioeA1 LYS 186 HE3 -0.23 -0.02 0.01 -0.04 2.99 2.71 1ioeA1 GLN 187 H -0.05 0.05 0.09 -0.55 8.47 8.01 1ioeA1 GLN 187 HA 0.01 0.33 0.72 -0.75 4.36 4.68 1ioeA1 GLN 187 HB2 -0.01 -0.09 0.19 -0.04 2.15 2.20 1ioeA1 GLN 187 HB3 0.01 0.00 0.22 -0.04 2.02 2.21 1ioeA1 GLN 187 HG2 -0.01 0.04 0.01 -0.04 2.40 2.41 1ioeA1 GLN 187 HG3 -0.00 -0.07 0.06 -0.04 2.39 2.34 1ioeA1 GLN 187 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 1ioeA1 GLN 187 HE22 0.02 -0.06 0.03 -0.04 7.69 7.64 1ioeA1 GLU 188 H 0.08 0.48 -0.31 -0.55 8.60 8.31 1ioeA1 GLU 188 HA 0.07 0.50 0.73 -0.75 4.29 4.83 1ioeA1 GLU 188 HB2 0.21 -0.10 -0.02 -0.04 2.09 2.14 1ioeA1 GLU 188 HB3 0.14 0.04 -0.02 -0.04 1.99 2.11 1ioeA1 GLU 188 HG2 0.01 0.21 -0.05 -0.04 2.34 2.47 1ioeA1 GLU 188 HG3 -0.08 -0.18 -0.40 -0.04 2.34 1.64 1ioeA1 ASP 189 H 0.08 0.51 0.22 -0.55 8.40 8.66 1ioeA1 ASP 189 HA 0.10 0.03 0.47 -0.75 4.63 4.48 1ioeA1 ASP 189 HB2 0.06 0.08 -0.29 -0.04 2.71 2.53 1ioeA1 ASP 189 HB3 0.04 0.07 -0.11 -0.04 2.70 2.66 1ioeA1 ALA 190 H 0.02 0.04 0.01 -0.55 8.40 7.93 1ioeA1 ALA 190 HA 0.03 0.21 0.45 -0.75 4.34 4.28 1ioeA1 ALA 190 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 1ioeA1 CYS 191 H 0.00 0.20 0.02 -0.55 8.50 8.18 1ioeA1 CYS 191 HA 0.00 0.08 0.23 -0.75 4.58 4.13 1ioeA1 CYS 191 HB2 0.02 0.23 -0.56 -0.04 2.97 2.61 1ioeA1 CYS 191 HB3 0.01 0.20 -0.36 -0.04 2.97 2.78 1ioeA1 GLN 192 H 0.02 0.20 0.05 -0.55 8.47 8.19 1ioeA1 GLN 192 HA 0.06 0.04 0.45 -0.75 4.36 4.16 1ioeA1 GLN 192 HB2 0.04 0.05 0.14 -0.04 2.15 2.33 1ioeA1 GLN 192 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 1ioeA1 GLN 192 HG2 0.07 0.04 -0.03 -0.04 2.40 2.44 1ioeA1 GLN 192 HG3 0.07 -0.01 0.09 -0.04 2.39 2.49 1ioeA1 GLN 192 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1ioeA1 GLN 192 HE22 0.04 -0.03 0.03 -0.04 7.69 7.70 1ioeA1 GLY 193 H 0.10 0.15 0.23 -0.55 8.43 8.37 1ioeA1 GLY 193 HA2 0.10 0.40 0.44 -0.51 4.01 4.43 1ioeA1 GLY 193 HA3 0.07 0.13 0.60 -0.51 4.01 4.31 1ioeA1 ASP 194 H 0.05 0.43 -0.63 -0.55 8.40 7.70 1ioeA1 ASP 194 HA 0.02 -0.00 0.53 -0.75 4.63 4.43 1ioeA1 ASP 194 HB2 0.02 0.10 0.07 -0.04 2.71 2.86 1ioeA1 ASP 194 HB3 0.02 -0.01 0.01 -0.04 2.70 2.67 1ioeA1 SER 195 H 0.07 -0.04 -0.35 -0.55 8.46 7.59 1ioeA1 SER 195 HA 0.05 0.09 0.27 -0.75 4.49 4.15 1ioeA1 SER 195 HB2 0.12 0.02 0.10 -0.04 3.95 4.16 1ioeA1 SER 195 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 1ioeA1 GLY 196 H -0.03 0.64 0.28 -0.55 8.43 8.78 1ioeA1 GLY 196 HA2 -0.06 -0.09 0.43 -0.51 4.01 3.78 1ioeA1 GLY 196 HA3 -0.08 0.11 0.60 -0.51 4.01 4.13 1ioeA1 GLY 197 H 0.00 0.24 -1.00 -0.55 8.43 7.14 1ioeA1 GLY 197 HA2 0.02 -0.06 0.35 -0.51 4.01 3.81 1ioeA1 GLY 197 HA3 0.03 0.26 0.47 -0.51 4.01 4.25 1ioeA1 PRO 198 HA 0.13 0.22 1.09 -0.51 4.44 5.37 1ioeA1 PRO 198 HB2 0.15 -0.04 -0.07 -0.04 2.28 2.29 1ioeA1 PRO 198 HB3 0.15 0.07 0.01 -0.04 2.02 2.20 1ioeA1 PRO 198 HG2 0.17 -0.05 0.17 -0.04 2.03 2.28 1ioeA1 PRO 198 HG3 0.25 -0.01 0.05 -0.04 2.03 2.28 1ioeA1 PRO 198 HD2 0.03 0.19 0.32 -0.04 3.68 4.19 1ioeA1 PRO 198 HD3 0.06 0.33 0.29 -0.04 3.65 4.29 1ioeA1 HIS 199 H 0.20 0.51 0.34 -0.55 8.41 8.92 1ioeA1 HIS 199 HA 0.05 0.26 0.88 -0.75 4.63 5.07 1ioeA1 HIS 199 HB2 0.12 -0.06 -0.16 -0.04 3.26 3.11 1ioeA1 HIS 199 HB3 0.10 0.06 0.26 -0.04 3.20 3.57 1ioeA1 HIS 199 HD2 -1.34 -0.00 -0.23 -0.04 6.97 5.35 1ioeA1 HIS 199 HE1 -0.30 0.02 -0.24 -0.04 7.75 7.19 1ioeA1 VAL 200 H -0.10 0.78 0.33 -0.55 8.24 8.70 1ioeA1 VAL 200 HA 0.12 0.12 1.36 -0.75 4.13 4.97 1ioeA1 VAL 200 HB -0.04 0.01 0.01 -0.04 2.12 2.05 1ioeA1 VAL 200 HG13 -0.31 -0.02 -0.31 -0.04 0.97 0.29 1ioeA1 VAL 200 HG23 0.19 0.02 -0.05 -0.04 0.95 1.07 1ioeA1 THR 201 H 0.14 0.35 0.34 -0.55 8.28 8.57 1ioeA1 THR 201 HA 0.06 0.14 0.92 -0.75 4.39 4.76 1ioeA1 THR 201 HB 0.09 -0.05 0.04 -0.04 4.32 4.36 1ioeA1 THR 201 HG23 0.08 0.10 0.07 -0.04 1.22 1.44 1ioeA1 ARG 202 H 0.00 0.25 0.16 -0.55 8.46 8.32 1ioeA1 ARG 202 HA -0.31 0.20 0.92 -0.75 4.34 4.39 1ioeA1 ARG 202 HB2 -0.86 0.05 -0.11 -0.04 1.90 0.94 1ioeA1 ARG 202 HB3 -0.14 0.02 0.09 -0.04 1.80 1.73 1ioeA1 ARG 202 HG2 -0.17 -0.08 -0.45 -0.04 1.67 0.94 1ioeA1 ARG 202 HG3 -0.62 -0.06 -0.18 -0.04 1.67 0.77 1ioeA1 ARG 202 HD2 -0.11 0.07 -0.08 -0.04 3.22 3.05 1ioeA1 ARG 202 HD3 -0.05 0.03 -0.05 -0.04 3.22 3.10 1ioeA1 PHE 203 H 0.10 0.46 0.02 -0.55 8.34 8.37 1ioeA1 PHE 203 HA 0.00 0.13 0.88 -0.75 4.62 4.88 1ioeA1 PHE 203 HB2 0.03 0.03 -0.14 -0.04 3.15 3.03 1ioeA1 PHE 203 HB3 0.36 0.05 0.13 -0.04 3.06 3.56 1ioeA1 PHE 203 HD2 0.29 0.01 0.03 -0.04 7.28 7.57 1ioeA1 PHE 203 HE2 0.22 -0.01 -0.02 -0.04 7.38 7.53 1ioeA1 PHE 203 HZ 0.12 -0.01 -0.02 -0.04 7.32 7.36 1ioeA1 LYS 204 H -0.16 0.17 0.06 -0.55 8.42 7.94 1ioeA1 LYS 204 HA -0.18 0.04 0.31 -0.75 4.32 3.73 1ioeA1 LYS 204 HB2 -0.29 0.29 0.13 -0.04 1.87 1.96 1ioeA1 LYS 204 HB3 -0.20 0.01 0.21 -0.04 1.79 1.77 1ioeA1 LYS 204 HG2 -0.40 0.01 0.01 -0.04 1.46 1.03 1ioeA1 LYS 204 HG3 -1.33 -0.09 -0.23 -0.04 1.46 -0.23 1ioeA1 LYS 204 HD2 -0.70 0.03 -0.09 -0.04 1.69 0.89 1ioeA1 LYS 204 HD3 -0.24 0.01 -0.01 -0.04 1.68 1.40 1ioeA1 LYS 204 HE2 -0.42 -0.00 -0.03 -0.04 2.99 2.49 1ioeA1 LYS 204 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1ioeA1 ASP 205 H -0.11 0.02 -0.15 -0.55 8.40 7.60 1ioeA1 ASP 205 HA -0.05 -0.01 0.21 -0.75 4.63 4.02 1ioeA1 ASP 205 HB2 -0.01 0.31 0.09 -0.04 2.71 3.05 1ioeA1 ASP 205 HB3 0.04 0.00 0.18 -0.04 2.70 2.88 1ioeA1 THR 206 H -0.11 0.07 -0.52 -0.55 8.28 7.17 1ioeA1 THR 206 HA -0.02 0.15 0.74 -0.75 4.39 4.51 1ioeA1 THR 206 HB 0.01 0.07 0.06 -0.04 4.32 4.42 1ioeA1 THR 206 HG23 -0.34 0.00 -0.09 -0.04 1.22 0.75 1ioeA1 TYR 207 H 0.14 0.18 0.05 -0.55 8.29 8.10 1ioeA1 TYR 207 HA -0.13 0.19 0.73 -0.75 4.56 4.60 1ioeA1 TYR 207 HB2 -1.02 0.01 0.05 -0.04 3.06 2.06 1ioeA1 TYR 207 HB3 -0.53 0.03 -0.07 -0.04 2.98 2.37 1ioeA1 TYR 207 HD2 0.12 0.02 -0.18 -0.04 7.15 7.08 1ioeA1 TYR 207 HE2 0.13 0.02 -0.12 -0.04 6.85 6.85 1ioeA1 PHE 208 H 0.08 0.57 0.40 -0.55 8.34 8.84 1ioeA1 PHE 208 HA -0.07 0.21 1.03 -0.75 4.62 5.03 1ioeA1 PHE 208 HB2 0.04 -0.06 0.10 -0.04 3.15 3.18 1ioeA1 PHE 208 HB3 0.07 0.03 -0.02 -0.04 3.06 3.09 1ioeA1 PHE 208 HD2 0.12 0.03 -0.15 -0.04 7.28 7.23 1ioeA1 PHE 208 HE2 0.24 0.03 -0.07 -0.04 7.38 7.54 1ioeA1 PHE 208 HZ 0.12 -0.01 -0.07 -0.04 7.32 7.32 1ioeA1 VAL 209 H 0.11 0.80 0.25 -0.55 8.24 8.85 1ioeA1 VAL 209 HA 0.02 0.12 0.69 -0.75 4.13 4.22 1ioeA1 VAL 209 HB 0.08 -0.01 0.15 -0.04 2.12 2.30 1ioeA1 VAL 209 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 1ioeA1 VAL 209 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.69 1ioeA1 THR 210 H 0.17 0.38 0.45 -0.55 8.28 8.73 1ioeA1 THR 210 HA 0.09 0.07 0.79 -0.75 4.39 4.59 1ioeA1 THR 210 HB 0.07 0.01 -0.07 -0.04 4.32 4.29 1ioeA1 THR 210 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1ioeA1 GLY 211 H 0.22 0.54 0.26 -0.55 8.43 8.91 1ioeA1 GLY 211 HA2 0.19 0.17 0.83 -0.51 4.01 4.69 1ioeA1 GLY 211 HA3 0.14 0.02 0.21 -0.51 4.01 3.87 1ioeA1 ILE 212 H 0.12 0.39 0.22 -0.55 8.25 8.43 1ioeA1 ILE 212 HA 0.12 0.31 0.81 -0.75 4.18 4.66 1ioeA1 ILE 212 HB 0.04 -0.07 0.15 -0.04 1.89 1.96 1ioeA1 ILE 212 HG12 0.08 0.13 -0.14 -0.04 1.49 1.52 1ioeA1 ILE 212 HG13 0.10 -0.10 -0.13 -0.04 1.21 1.04 1ioeA1 ILE 212 HG23 0.00 0.09 -0.28 -0.04 0.93 0.69 1ioeA1 ILE 212 HD13 0.02 0.04 -0.04 -0.04 0.88 0.86 1ioeA1 VAL 213 H 0.11 0.48 -0.05 -0.55 8.24 8.23 1ioeA1 VAL 213 HA -0.11 0.02 0.30 -0.75 4.13 3.59 1ioeA1 VAL 213 HB 0.03 -0.01 0.05 -0.04 2.12 2.16 1ioeA1 VAL 213 HG13 -0.04 -0.04 -0.51 -0.04 0.97 0.34 1ioeA1 VAL 213 HG23 0.10 0.04 -0.16 -0.04 0.95 0.88 1ioeA1 SER 214 H -0.27 0.30 0.27 -0.55 8.46 8.22 1ioeA1 SER 214 HA 0.26 0.06 1.14 -0.75 4.49 5.20 1ioeA1 SER 214 HB2 0.09 0.03 -0.01 -0.04 3.95 4.01 1ioeA1 SER 214 HB3 -0.05 0.15 0.17 -0.04 3.93 4.16 1ioeA1 TRP 215 H -0.39 0.49 0.31 -0.55 7.97 7.82 1ioeA1 TRP 215 HA -0.09 0.14 0.73 -0.75 4.62 4.65 1ioeA1 TRP 215 HB2 -0.26 0.02 0.12 -0.04 3.23 3.06 1ioeA1 TRP 215 HB3 -0.06 0.03 -0.11 -0.04 3.23 3.05 1ioeA1 TRP 215 HD1 0.17 -0.07 -0.11 -0.04 7.22 7.17 1ioeA1 TRP 215 HE1 0.02 -0.01 -0.12 -0.04 10.20 10.05 1ioeA1 TRP 215 HE3 -0.18 0.03 -0.27 -0.04 7.59 7.13 1ioeA1 TRP 215 HZ2 -0.01 -0.01 -0.18 -0.04 7.44 7.20 1ioeA1 TRP 215 HZ3 0.06 -0.02 -0.15 -0.04 7.13 6.98 1ioeA1 TRP 215 HH2 0.08 0.02 -0.19 -0.04 7.19 7.05 1ioeA1 GLY 216 H 0.21 0.38 0.24 -0.55 8.43 8.72 1ioeA1 GLY 216 HA2 -0.17 0.11 0.50 -0.51 4.01 3.94 1ioeA1 GLY 216 HA3 -0.09 0.09 0.28 -0.51 4.01 3.78 1ioeA1 GLU 217 H 0.07 0.24 0.04 -0.55 8.60 8.41 1ioeA1 GLU 217 HA 0.13 0.10 0.81 -0.75 4.29 4.59 1ioeA1 GLU 217 HB2 0.10 0.04 0.18 -0.04 2.09 2.37 1ioeA1 GLU 217 HB3 0.10 0.03 0.05 -0.04 1.99 2.13 1ioeA1 GLU 217 HG2 0.32 0.03 -0.04 -0.04 2.34 2.60 1ioeA1 GLU 217 HG3 0.39 -0.09 -0.09 -0.04 2.34 2.51 1ioeA1 GLY 218 H 0.05 0.18 0.04 -0.55 8.43 8.16 1ioeA1 GLY 218 HA2 0.03 0.02 0.26 -0.51 4.01 3.82 1ioeA1 GLY 218 HA3 0.03 0.13 0.56 -0.51 4.01 4.21 1ioeA1 CYS 220 H 0.03 0.24 0.04 -0.55 8.50 8.26 1ioeA1 CYS 220 HA 0.01 0.14 0.57 -0.75 4.58 4.56 1ioeA1 CYS 220 HB2 0.04 -0.17 0.00 -0.04 2.97 2.80 1ioeA1 CYS 220 HB3 0.03 0.14 -0.16 -0.04 2.97 2.94 1ioeA1 ALA 221 H 0.01 0.18 -0.09 -0.55 8.40 7.96 1ioeA1 ALA 221 HA 0.03 0.13 0.11 -0.75 4.34 3.85 1ioeA1 ALA 221 HB3 0.04 0.03 -0.15 -0.04 1.41 1.29 1ioeA1 ARG 222 H -0.01 -0.04 -0.44 -0.55 8.46 7.42 1ioeA1 ARG 222 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1ioeA1 ARG 222 HB2 -0.02 0.05 -0.00 -0.04 1.90 1.88 1ioeA1 ARG 222 HB3 -0.01 0.08 -0.04 -0.04 1.80 1.78 1ioeA1 ARG 222 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 1ioeA1 ARG 222 HG3 0.01 -0.24 -0.04 -0.04 1.67 1.36 1ioeA1 ARG 222 HD2 0.02 0.32 -0.04 -0.04 3.22 3.48 1ioeA1 ARG 222 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1ioeA1 LYS 223 H -0.02 0.01 0.21 -0.55 8.42 8.06 1ioeA1 LYS 223 HA -0.05 0.57 0.61 -0.75 4.32 4.70 1ioeA1 LYS 223 HB2 -0.02 -0.07 0.18 -0.04 1.87 1.93 1ioeA1 LYS 223 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 1ioeA1 LYS 223 HG2 -0.01 -0.10 0.10 -0.04 1.46 1.40 1ioeA1 LYS 223 HG3 -0.01 0.14 0.17 -0.04 1.46 1.72 1ioeA1 LYS 223 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.63 1ioeA1 LYS 223 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.67 1ioeA1 LYS 223 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1ioeA1 LYS 223 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1ioeA1 GLY 223 H -0.12 0.13 0.21 -0.55 8.43 8.10 1ioeA1 GLY 223 HA2 -0.11 -0.12 0.34 -0.51 4.01 3.61 1ioeA1 GLY 223 HA3 -0.06 0.06 0.48 -0.51 4.01 3.98 1ioeA1 LYS 224 H -0.28 0.49 -0.03 -0.55 8.42 8.05 1ioeA1 LYS 224 HA -0.19 0.11 0.68 -0.75 4.32 4.16 1ioeA1 LYS 224 HB2 -0.08 0.16 -0.10 -0.04 1.87 1.81 1ioeA1 LYS 224 HB3 -0.06 -0.13 -0.02 -0.04 1.79 1.55 1ioeA1 LYS 224 HG2 -0.03 0.12 -0.35 -0.04 1.46 1.16 1ioeA1 LYS 224 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.35 1ioeA1 LYS 224 HD2 0.02 0.26 0.11 -0.04 1.69 2.04 1ioeA1 LYS 224 HD3 0.07 -0.04 0.07 -0.04 1.68 1.73 1ioeA1 LYS 224 HE2 0.10 -0.18 0.11 -0.04 2.99 2.97 1ioeA1 LYS 224 HE3 0.00 0.00 0.12 -0.04 2.99 3.08 1ioeA1 TYR 225 H -0.02 0.14 0.06 -0.55 8.29 7.92 1ioeA1 TYR 225 HA -0.01 0.31 0.85 -0.75 4.56 4.95 1ioeA1 TYR 225 HB2 -0.05 -0.01 -0.16 -0.04 3.06 2.79 1ioeA1 TYR 225 HB3 -0.01 -0.12 -0.12 -0.04 2.98 2.68 1ioeA1 TYR 225 HD2 0.00 0.02 -0.36 -0.04 7.15 6.77 1ioeA1 TYR 225 HE2 0.03 -0.03 -0.35 -0.04 6.85 6.45 1ioeA1 GLY 226 H 0.16 0.46 0.15 -0.55 8.43 8.65 1ioeA1 GLY 226 HA2 -0.23 0.06 0.67 -0.51 4.01 4.01 1ioeA1 GLY 226 HA3 -0.06 0.07 0.38 -0.51 4.01 3.89 1ioeA1 ILE 227 H -0.63 0.53 0.34 -0.55 8.25 7.94 1ioeA1 ILE 227 HA -0.44 0.13 0.70 -0.75 4.18 3.82 1ioeA1 ILE 227 HB -2.02 -0.05 0.19 -0.04 1.89 -0.04 1ioeA1 ILE 227 HG12 -1.10 0.11 0.10 -0.04 1.49 0.57 1ioeA1 ILE 227 HG13 -2.86 -0.05 -0.13 -0.04 1.21 -1.87 1ioeA1 ILE 227 HG23 -0.68 -0.01 -0.17 -0.04 0.93 0.03 1ioeA1 ILE 227 HD13 -0.36 -0.03 -0.35 -0.04 0.88 0.10 1ioeA1 TYR 228 H -0.39 0.81 0.31 -0.55 8.29 8.46 1ioeA1 TYR 228 HA -0.29 0.07 1.01 -0.75 4.56 4.59 1ioeA1 TYR 228 HB2 -1.56 0.05 -0.12 -0.04 3.06 1.39 1ioeA1 TYR 228 HB3 -0.41 -0.03 -0.23 -0.04 2.98 2.27 1ioeA1 TYR 228 HD2 -0.31 0.13 -0.25 -0.04 7.15 6.68 1ioeA1 TYR 228 HE2 -0.03 0.13 -0.07 -0.04 6.85 6.83 1ioeA1 THR 229 H -0.01 0.75 0.31 -0.55 8.28 8.78 1ioeA1 THR 229 HA 0.07 0.10 0.75 -0.75 4.39 4.56 1ioeA1 THR 229 HB 0.06 -0.19 0.20 -0.04 4.32 4.35 1ioeA1 THR 229 HG23 0.09 0.02 -0.12 -0.04 1.22 1.17 1ioeA1 LYS 230 H 0.17 0.78 0.22 -0.55 8.42 9.04 1ioeA1 LYS 230 HA 0.35 0.07 0.45 -0.75 4.32 4.44 1ioeA1 LYS 230 HB2 0.16 0.09 -0.31 -0.04 1.87 1.77 1ioeA1 LYS 230 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 1ioeA1 LYS 230 HG2 -0.03 -0.35 -0.11 -0.04 1.46 0.93 1ioeA1 LYS 230 HG3 0.00 0.03 -0.03 -0.04 1.46 1.43 1ioeA1 LYS 230 HD2 -0.00 0.15 -0.01 -0.04 1.69 1.79 1ioeA1 LYS 230 HD3 -0.08 0.13 0.11 -0.04 1.68 1.79 1ioeA1 LYS 230 HE2 -0.09 0.03 0.03 -0.04 2.99 2.92 1ioeA1 LYS 230 HE3 -0.10 -0.13 -0.03 -0.04 2.99 2.69 1ioeA1 VAL 231 H 0.18 0.59 0.38 -0.55 8.24 8.85 1ioeA1 VAL 231 HA 0.26 0.08 0.34 -0.75 4.13 4.05 1ioeA1 VAL 231 HB 0.12 0.16 0.02 -0.04 2.12 2.38 1ioeA1 VAL 231 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.92 1ioeA1 VAL 231 HG23 0.16 0.01 -0.29 -0.04 0.95 0.78 1ioeA1 THR 232 H 0.04 0.23 0.03 -0.55 8.28 8.03 1ioeA1 THR 232 HA 0.04 0.07 0.38 -0.75 4.39 4.12 1ioeA1 THR 232 HB -0.04 -0.06 0.05 -0.04 4.32 4.22 1ioeA1 THR 232 HG23 -0.06 0.03 0.05 -0.04 1.22 1.19 1ioeA1 ALA 233 H -0.05 0.18 -0.62 -0.55 8.40 7.36 1ioeA1 ALA 233 HA -0.17 0.06 0.50 -0.75 4.34 3.98 1ioeA1 ALA 233 HB3 -0.36 0.04 0.09 -0.04 1.41 1.14 1ioeA1 PHE 234 H 0.10 0.31 -0.51 -0.55 8.34 7.69 1ioeA1 PHE 234 HA 0.15 0.09 0.64 -0.75 4.62 4.75 1ioeA1 PHE 234 HB2 0.09 0.14 -0.03 -0.04 3.15 3.30 1ioeA1 PHE 234 HB3 0.19 -0.08 0.03 -0.04 3.06 3.15 1ioeA1 PHE 234 HD2 -0.02 0.07 -0.04 -0.04 7.28 7.25 1ioeA1 PHE 234 HE2 -0.06 -0.01 0.02 -0.04 7.38 7.29 1ioeA1 PHE 234 HZ -0.99 -0.16 0.02 -0.04 7.32 6.15 1ioeA1 LEU 235 H 0.16 0.23 0.09 -0.55 8.37 8.30 1ioeA1 LEU 235 HA 0.19 0.09 0.37 -0.75 4.35 4.24 1ioeA1 LEU 235 HB2 0.09 0.05 0.24 -0.04 1.64 1.98 1ioeA1 LEU 235 HB3 0.09 -0.01 0.03 -0.04 1.64 1.71 1ioeA1 LEU 235 HG 0.09 0.08 0.02 -0.04 1.64 1.79 1ioeA1 LEU 235 HD13 0.13 0.03 -0.07 -0.04 0.93 0.97 1ioeA1 LEU 235 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 1ioeA1 LYS 236 H 0.13 0.16 -0.07 -0.55 8.42 8.08 1ioeA1 LYS 236 HA 0.08 0.04 0.35 -0.75 4.32 4.03 1ioeA1 LYS 236 HB2 0.15 0.01 -0.00 -0.04 1.87 1.99 1ioeA1 LYS 236 HB3 0.10 0.05 0.01 -0.04 1.79 1.91 1ioeA1 LYS 236 HG2 0.05 0.02 0.06 -0.04 1.46 1.55 1ioeA1 LYS 236 HG3 0.07 -0.05 0.08 -0.04 1.46 1.51 1ioeA1 LYS 236 HD2 0.06 0.03 -0.00 -0.04 1.69 1.74 1ioeA1 LYS 236 HD3 0.05 0.04 0.01 -0.04 1.68 1.74 1ioeA1 LYS 236 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1ioeA1 LYS 236 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 1ioeA1 TRP 237 H 0.41 0.20 -0.62 -0.55 7.97 7.42 1ioeA1 TRP 237 HA 0.06 0.04 0.43 -0.75 4.62 4.39 1ioeA1 TRP 237 HB2 0.25 -0.09 0.06 -0.04 3.23 3.41 1ioeA1 TRP 237 HB3 0.27 0.25 0.15 -0.04 3.23 3.86 1ioeA1 TRP 237 HD1 0.02 -0.02 -0.02 -0.04 7.22 7.16 1ioeA1 TRP 237 HE1 -0.32 -0.01 -0.03 -0.04 10.20 9.80 1ioeA1 TRP 237 HE3 0.08 0.04 -0.28 -0.04 7.59 7.39 1ioeA1 TRP 237 HZ2 -0.16 0.06 -0.29 -0.04 7.44 7.01 1ioeA1 TRP 237 HZ3 -0.00 -0.03 -0.26 -0.04 7.13 6.80 1ioeA1 TRP 237 HH2 -0.02 0.12 -0.12 -0.04 7.19 7.13 1ioeA1 ILE 238 H 0.39 0.52 0.10 -0.55 8.25 8.70 1ioeA1 ILE 238 HA -0.02 0.02 0.33 -0.75 4.18 3.76 1ioeA1 ILE 238 HB 0.15 0.06 0.09 -0.04 1.89 2.15 1ioeA1 ILE 238 HG12 0.45 -0.02 -0.08 -0.04 1.49 1.80 1ioeA1 ILE 238 HG13 0.45 0.12 -0.23 -0.04 1.21 1.50 1ioeA1 ILE 238 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 1ioeA1 ILE 238 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.95 1ioeA1 ASP 239 H 0.01 0.45 -0.44 -0.55 8.40 7.88 1ioeA1 ASP 239 HA -0.11 0.06 0.52 -0.75 4.63 4.34 1ioeA1 ASP 239 HB2 -0.01 0.18 0.17 -0.04 2.71 3.01 1ioeA1 ASP 239 HB3 -0.05 -0.01 -0.02 -0.04 2.70 2.58 1ioeA1 ARG 240 H -0.10 0.55 0.08 -0.55 8.46 8.45 1ioeA1 ARG 240 HA -0.13 0.01 0.23 -0.75 4.34 3.70 1ioeA1 ARG 240 HB2 -0.06 -0.02 0.13 -0.04 1.90 1.91 1ioeA1 ARG 240 HB3 -0.21 0.07 0.06 -0.04 1.80 1.68 1ioeA1 ARG 240 HG2 -0.14 0.07 -0.01 -0.04 1.67 1.54 1ioeA1 ARG 240 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.55 1ioeA1 ARG 240 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1ioeA1 ARG 240 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 1ioeA1 SER 241 H -0.36 0.03 -1.44 -0.55 8.46 6.14 1ioeA1 SER 241 HA -0.41 0.02 0.66 -0.75 4.49 4.01 1ioeA1 SER 241 HB2 -1.21 0.17 -0.03 -0.04 3.95 2.84 1ioeA1 SER 241 HB3 -0.48 0.11 0.02 -0.04 3.93 3.54 1ioeA1 MET 242 H -0.34 0.42 0.11 -0.55 8.47 8.11 1ioeA1 MET 242 HA -1.32 0.07 0.55 -0.75 4.52 3.06 1ioeA1 MET 242 HB2 -0.32 0.03 0.21 -0.04 2.15 2.03 1ioeA1 MET 242 HB3 -0.60 -0.06 0.02 -0.04 2.03 1.35 1ioeA1 MET 242 HG2 -0.93 -0.06 -0.02 -0.04 2.63 1.58 1ioeA1 MET 242 HG3 -0.32 0.38 0.13 -0.04 2.56 2.71 1ioeA1 MET 242 HE3 -0.03 -0.00 -0.09 -0.04 2.10 1.94 1ioeA1 LYS 243 H -0.21 0.72 0.00 -0.55 8.42 8.38 1ioeA1 LYS 243 HA -0.09 0.01 0.41 -0.75 4.32 3.90 1ioeA1 LYS 243 HB2 -0.10 0.02 -0.12 -0.04 1.87 1.62 1ioeA1 LYS 243 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 1ioeA1 LYS 243 HG2 -0.09 -0.03 -0.05 -0.04 1.46 1.25 1ioeA1 LYS 243 HG3 -0.06 -0.06 -0.07 -0.04 1.46 1.24 1ioeA1 LYS 243 HD2 -0.04 0.04 0.03 -0.04 1.69 1.67 1ioeA1 LYS 243 HD3 -0.05 0.00 -0.04 -0.04 1.68 1.55 1ioeA1 LYS 243 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1ioeA1 LYS 243 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1ioeA1 THR 244 H -0.18 -0.17 -2.00 -0.55 8.28 5.39 1ioeA1 THR 244 HA -0.07 0.20 0.26 -0.75 4.39 4.02 1ioeA1 THR 244 HB -0.02 0.13 -0.16 -0.04 4.32 4.23 1ioeA1 THR 244 HG23 -0.02 -0.04 -0.15 -0.04 1.22 0.97 1ioeA1 ARG 245 H -0.13 0.07 0.09 -0.55 8.46 7.93 1ioeA1 ARG 245 HA -0.06 0.05 0.20 -0.75 4.34 3.78 1ioeA1 ARG 245 HB2 -0.08 0.24 -0.06 -0.04 1.90 1.96 1ioeA1 ARG 245 HB3 -0.14 0.18 -0.04 -0.04 1.80 1.75 1ioeA1 ARG 245 HG2 -0.05 -0.07 0.04 -0.04 1.67 1.55 1ioeA1 ARG 245 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1ioeA1 ARG 245 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 1ioeA1 ARG 245 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07