============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 7 0.840 22.186 0.704 -8.755 -99.200 -91.000 HIS 9 0.900 20.176 1.813 -13.682 -99.200 -91.000 TYR 15 0.840 10.470 -6.249 -17.630 -99.200 -91.000 TYR 16 0.840 10.547 -1.567 -24.370 -99.200 -91.000 PHE 30 1.000 7.921 4.620 -17.448 -99.200 -91.000 PHE 32 1.000 13.544 5.382 -18.316 -99.200 -91.000 TRP 48 1.040 31.611 -3.188 -22.609 -99.200 -91.000 TRP6 48 1.020 29.594 -3.922 -21.609 -99.200 -91.000 PHE 67 1.000 3.435 0.673 -16.010 -99.200 -91.000 HIS 91 0.900 25.395 -11.840 -24.037 -99.200 -91.000 PHE 95 1.000 25.534 -7.626 -19.742 -99.200 -91.000 PHE 129 1.000 13.157 0.797 -8.394 -99.200 -91.000 HIS 132 0.900 9.656 -0.921 -4.149 -99.200 -91.000 PHE 142 1.000 6.646 -1.683 0.314 -99.200 -91.000 HIS 153 0.900 24.258 -13.508 6.165 -99.200 -91.000 TRP 157 1.040 23.018 -3.169 -7.034 -99.200 -91.000 TRP6 157 1.020 23.946 -5.070 -5.978 -99.200 -91.000 HIS 159 0.900 17.706 3.717 -9.849 -99.200 -91.000 PHE 162 1.000 11.947 12.420 -11.125 -99.200 -91.000 PHE 173 1.000 20.217 20.399 -7.080 -99.200 -91.000 TRP 175 1.040 14.983 10.239 -9.631 -99.200 -91.000 TRP6 175 1.020 15.848 10.015 -11.815 -99.200 -91.000 TYR 177 0.840 13.993 15.824 0.082 -99.200 -91.000 PHE 192 1.000 21.224 -0.412 7.962 -99.200 -91.000 TYR 195 0.840 16.052 -7.529 10.452 -99.200 -91.000 HIS 203 0.900 22.403 4.764 -8.954 -99.200 -91.000 HIS 204 0.900 22.590 8.777 -8.578 -99.200 -91.000 PHE 211 1.000 28.439 19.954 1.197 -99.200 -91.000 PHE 212 1.000 23.846 19.375 3.481 -99.200 -91.000 HIS 218 0.900 26.497 18.487 15.698 -99.200 -91.000 HIS 224 0.900 18.017 5.376 16.218 -99.200 -91.000 PHE 228 1.000 21.185 8.587 8.200 -99.200 -91.000 PHE 231 1.000 21.668 3.145 4.389 -99.200 -91.000 TYR 232 0.840 28.562 -2.501 2.286 -99.200 -91.000 TYR 250 0.840 28.869 9.335 6.889 -99.200 -91.000 TYR 251 0.840 28.514 6.451 2.979 -99.200 -91.000 HIS 255 0.900 30.533 0.053 4.460 -99.200 -91.000 PHE 258 1.000 33.543 1.937 -12.374 -99.200 -91.000 PHE 264 1.000 19.373 5.438 -17.481 -99.200 -91.000 PHE 293 1.000 38.723 2.203 -10.807 -99.200 -91.000 HIS 294 0.900 38.265 -7.262 -9.150 -99.200 -91.000 TYR 297 0.840 30.077 -7.299 -7.890 -99.200 -91.000 TYR 298 0.840 34.158 -9.978 -7.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ij6B1 LEU 2 HA -0.40 -0.07 0.21 -0.75 4.35 3.33 3ij6B1 LEU 2 HB2 -0.08 -0.01 -0.09 -0.04 1.64 1.42 3ij6B1 LEU 2 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.50 3ij6B1 LEU 2 HG -0.06 0.01 0.05 -0.04 1.64 1.60 3ij6B1 LEU 2 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 3ij6B1 LEU 2 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3ij6B1 THR 3 H -0.12 0.29 0.12 -0.55 8.28 8.02 3ij6B1 THR 3 HA 0.01 0.05 0.42 -0.75 4.39 4.11 3ij6B1 THR 3 HB 0.06 0.05 0.11 -0.04 4.32 4.50 3ij6B1 THR 3 HG23 0.22 -0.00 -0.14 -0.04 1.22 1.25 3ij6B1 LYS 4 H 0.03 0.58 0.28 -0.55 8.42 8.76 3ij6B1 LYS 4 HA 0.15 0.19 0.62 -0.75 4.32 4.53 3ij6B1 LYS 4 HB2 -0.00 0.01 0.15 -0.04 1.87 1.99 3ij6B1 LYS 4 HB3 -0.10 -0.05 -0.01 -0.04 1.79 1.59 3ij6B1 LYS 4 HG2 -0.68 0.02 -0.03 -0.04 1.46 0.72 3ij6B1 LYS 4 HG3 -0.32 -0.00 -0.02 -0.04 1.46 1.08 3ij6B1 LYS 4 HD2 -0.77 -0.03 -0.04 -0.04 1.69 0.80 3ij6B1 LYS 4 HD3 -0.93 -0.00 -0.04 -0.04 1.68 0.66 3ij6B1 LYS 4 HE2 -0.20 -0.02 -0.12 -0.04 2.99 2.61 3ij6B1 LYS 4 HE3 -0.10 0.01 -0.20 -0.04 2.99 2.66 3ij6B1 ILE 5 H 0.27 0.85 0.47 -0.55 8.25 9.29 3ij6B1 ILE 5 HA 0.10 0.25 1.08 -0.75 4.18 4.85 3ij6B1 ILE 5 HB -0.13 0.02 0.24 -0.04 1.89 1.97 3ij6B1 ILE 5 HG12 0.16 0.08 -0.00 -0.04 1.49 1.69 3ij6B1 ILE 5 HG13 -0.17 0.02 0.03 -0.04 1.21 1.04 3ij6B1 ILE 5 HG23 -0.77 -0.03 -0.26 -0.04 0.93 -0.16 3ij6B1 ILE 5 HD13 0.12 -0.00 -0.17 -0.04 0.88 0.79 3ij6B1 ASP 6 H 0.15 0.73 0.22 -0.55 8.40 8.94 3ij6B1 ASP 6 HA -0.39 -0.01 0.44 -0.75 4.63 3.91 3ij6B1 ASP 6 HB2 0.01 0.03 0.02 -0.04 2.71 2.73 3ij6B1 ASP 6 HB3 -0.02 0.05 0.22 -0.04 2.70 2.90 3ij6B1 ALA 7 H -0.11 0.75 0.31 -0.55 8.40 8.81 3ij6B1 ALA 7 HA -0.07 0.08 0.25 -0.75 4.34 3.85 3ij6B1 ALA 7 HB3 0.03 0.03 0.04 -0.04 1.41 1.48 3ij6B1 TYR 8 H -0.00 -0.12 -0.29 -0.55 8.29 7.33 3ij6B1 TYR 8 HA -0.01 0.36 0.76 -0.75 4.56 4.92 3ij6B1 TYR 8 HB2 -0.03 -0.01 -0.13 -0.04 3.06 2.85 3ij6B1 TYR 8 HB3 -0.02 -0.26 0.20 -0.04 2.98 2.86 3ij6B1 TYR 8 HD2 -0.33 0.01 -0.17 -0.04 7.15 6.62 3ij6B1 TYR 8 HE2 -0.17 0.07 -0.11 -0.04 6.85 6.60 3ij6B1 ALA 9 H -0.11 0.79 0.19 -0.55 8.40 8.73 3ij6B1 ALA 9 HA -0.12 -0.02 0.81 -0.75 4.34 4.26 3ij6B1 ALA 9 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.28 3ij6B1 HIS 10 H -0.07 0.73 0.27 -0.55 8.41 8.80 3ij6B1 HIS 10 HA -0.07 0.30 1.03 -0.75 4.63 5.13 3ij6B1 HIS 10 HB2 -0.09 -0.00 0.04 -0.04 3.26 3.17 3ij6B1 HIS 10 HB3 -0.02 -0.07 -0.03 -0.04 3.20 3.04 3ij6B1 HIS 10 HD2 -0.13 0.19 -0.40 -0.04 6.97 6.58 3ij6B1 HIS 10 HE1 -0.13 -0.07 -0.10 -0.04 7.75 7.41 3ij6B1 ILE 11 H 0.00 0.52 0.36 -0.55 8.25 8.59 3ij6B1 ILE 11 HA -0.05 0.20 0.76 -0.75 4.18 4.34 3ij6B1 ILE 11 HB -0.13 0.05 -0.28 -0.04 1.89 1.48 3ij6B1 ILE 11 HG12 -0.05 -0.11 -0.22 -0.04 1.49 1.07 3ij6B1 ILE 11 HG13 -0.03 0.16 0.04 -0.04 1.21 1.34 3ij6B1 ILE 11 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.52 3ij6B1 ILE 11 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.59 3ij6B1 LEU 12 H -0.03 0.77 0.15 -0.55 8.37 8.72 3ij6B1 LEU 12 HA 0.08 0.12 0.63 -0.75 4.35 4.43 3ij6B1 LEU 12 HB2 -0.04 0.02 -0.02 -0.04 1.64 1.56 3ij6B1 LEU 12 HB3 -0.11 -0.02 0.08 -0.04 1.64 1.55 3ij6B1 LEU 12 HG 0.11 -0.02 -0.02 -0.04 1.64 1.68 3ij6B1 LEU 12 HD13 0.17 -0.02 0.08 -0.04 0.93 1.12 3ij6B1 LEU 12 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.78 3ij6B1 PRO 13 HA 0.03 0.08 0.44 -0.51 4.44 4.48 3ij6B1 PRO 13 HB2 0.09 -0.16 0.06 -0.04 2.28 2.23 3ij6B1 PRO 13 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 3ij6B1 PRO 13 HG2 -0.10 0.08 0.01 -0.04 2.03 1.98 3ij6B1 PRO 13 HG3 -0.08 0.11 -0.05 -0.04 2.03 1.97 3ij6B1 PRO 13 HD2 0.08 0.07 0.10 -0.04 3.68 3.89 3ij6B1 PRO 13 HD3 -0.03 0.23 -0.34 -0.04 3.65 3.47 3ij6B1 ALA 14 H 0.06 0.15 0.23 -0.55 8.40 8.30 3ij6B1 ALA 14 HA 0.14 0.18 0.24 -0.75 4.34 4.14 3ij6B1 ALA 14 HB3 0.07 0.03 0.17 -0.04 1.41 1.64 3ij6B1 LYS 15 H 0.08 0.10 -0.05 -0.55 8.42 7.99 3ij6B1 LYS 15 HA 0.04 0.11 0.43 -0.75 4.32 4.16 3ij6B1 LYS 15 HB2 0.07 -0.01 0.05 -0.04 1.87 1.93 3ij6B1 LYS 15 HB3 0.04 0.05 -0.01 -0.04 1.79 1.84 3ij6B1 LYS 15 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 3ij6B1 LYS 15 HG3 0.05 -0.08 0.05 -0.04 1.46 1.44 3ij6B1 LYS 15 HD2 0.04 -0.00 0.02 -0.04 1.69 1.70 3ij6B1 LYS 15 HD3 0.03 0.03 -0.00 -0.04 1.68 1.70 3ij6B1 LYS 15 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 3ij6B1 LYS 15 HE3 0.03 -0.03 0.01 -0.04 2.99 2.97 3ij6B1 TYR 16 H 0.19 0.11 -0.20 -0.55 8.29 7.85 3ij6B1 TYR 16 HA 0.00 0.07 0.48 -0.75 4.56 4.36 3ij6B1 TYR 16 HB2 0.00 -0.00 0.06 -0.04 3.06 3.08 3ij6B1 TYR 16 HB3 0.03 0.09 0.10 -0.04 2.98 3.16 3ij6B1 TYR 16 HD2 0.02 0.03 -0.03 -0.04 7.15 7.14 3ij6B1 TYR 16 HE2 0.01 0.00 -0.02 -0.04 6.85 6.81 3ij6B1 TYR 17 H 0.24 0.66 -0.10 -0.55 8.29 8.54 3ij6B1 TYR 17 HA -0.25 0.02 0.46 -0.75 4.56 4.04 3ij6B1 TYR 17 HB2 0.04 0.03 -0.07 -0.04 3.06 3.02 3ij6B1 TYR 17 HB3 0.00 0.09 0.03 -0.04 2.98 3.06 3ij6B1 TYR 17 HD2 -0.04 0.00 -0.05 -0.04 7.15 7.02 3ij6B1 TYR 17 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 3ij6B1 GLN 18 H 0.01 0.59 -0.13 -0.55 8.47 8.41 3ij6B1 GLN 18 HA -0.26 0.02 0.47 -0.75 4.36 3.84 3ij6B1 GLN 18 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 3ij6B1 GLN 18 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.92 3ij6B1 GLN 18 HG2 0.06 0.19 0.10 -0.04 2.40 2.71 3ij6B1 GLN 18 HG3 0.01 -0.05 0.01 -0.04 2.39 2.33 3ij6B1 GLN 18 HE21 0.07 -0.00 -0.04 -0.04 6.97 6.96 3ij6B1 GLN 18 HE22 0.21 0.03 -0.02 -0.04 7.69 7.86 3ij6B1 LYS 19 H -0.13 0.38 -0.32 -0.55 8.42 7.80 3ij6B1 LYS 19 HA -0.11 0.05 0.64 -0.75 4.32 4.16 3ij6B1 LYS 19 HB2 -0.11 0.10 0.24 -0.04 1.87 2.05 3ij6B1 LYS 19 HB3 -0.10 -0.07 -0.01 -0.04 1.79 1.57 3ij6B1 LYS 19 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.39 3ij6B1 LYS 19 HG3 -0.02 0.13 0.04 -0.04 1.46 1.57 3ij6B1 LYS 19 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 3ij6B1 LYS 19 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 3ij6B1 LYS 19 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3ij6B1 LYS 19 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3ij6B1 MET 20 H -0.39 0.55 -0.11 -0.55 8.47 7.98 3ij6B1 MET 20 HA -0.29 -0.00 0.49 -0.75 4.52 3.96 3ij6B1 MET 20 HB2 -0.49 0.12 0.15 -0.04 2.15 1.89 3ij6B1 MET 20 HB3 -0.43 -0.06 -0.00 -0.04 2.03 1.50 3ij6B1 MET 20 HG2 -1.05 0.15 0.01 -0.04 2.63 1.70 3ij6B1 MET 20 HG3 -0.72 0.02 -0.07 -0.04 2.56 1.75 3ij6B1 MET 20 HE3 -0.19 -0.01 -0.23 -0.04 2.10 1.63 3ij6B1 LEU 21 H -0.40 0.43 -0.19 -0.55 8.37 7.67 3ij6B1 LEU 21 HA -0.27 0.16 0.48 -0.75 4.35 3.96 3ij6B1 LEU 21 HB2 -0.29 0.09 0.07 -0.04 1.64 1.48 3ij6B1 LEU 21 HB3 -0.21 -0.03 -0.02 -0.04 1.64 1.34 3ij6B1 LEU 21 HG -0.99 0.21 -0.01 -0.04 1.64 0.81 3ij6B1 LEU 21 HD13 -0.29 -0.02 -0.03 -0.04 0.93 0.55 3ij6B1 LEU 21 HD23 -0.33 -0.01 -0.00 -0.04 0.89 0.51 3ij6B1 SER 22 H -0.17 0.29 -0.38 -0.55 8.46 7.65 3ij6B1 SER 22 HA -0.08 0.05 0.46 -0.75 4.49 4.16 3ij6B1 SER 22 HB2 -0.09 0.14 0.09 -0.04 3.95 4.05 3ij6B1 SER 22 HB3 -0.06 -0.07 0.07 -0.04 3.93 3.83 3ij6B1 VAL 23 H -0.15 0.14 -0.53 -0.55 8.24 7.15 3ij6B1 VAL 23 HA -0.04 0.04 0.58 -0.75 4.13 3.96 3ij6B1 VAL 23 HB -0.18 0.12 0.14 -0.04 2.12 2.16 3ij6B1 VAL 23 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.73 3ij6B1 VAL 23 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.85 3ij6B1 GLU 24 H -0.19 0.58 -0.02 -0.55 8.60 8.43 3ij6B1 GLU 24 HA -0.03 0.19 0.51 -0.75 4.29 4.20 3ij6B1 GLU 24 HB2 0.07 0.12 -0.01 -0.04 2.09 2.22 3ij6B1 GLU 24 HB3 -0.20 -0.03 0.12 -0.04 1.99 1.83 3ij6B1 GLU 24 HG2 0.06 -0.14 -0.11 -0.04 2.34 2.10 3ij6B1 GLU 24 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 3ij6B1 PRO 25 HA -0.09 0.11 0.66 -0.51 4.44 4.61 3ij6B1 PRO 25 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.20 3ij6B1 PRO 25 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 3ij6B1 PRO 25 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.98 3ij6B1 PRO 25 HG3 -0.05 0.18 0.03 -0.04 2.03 2.15 3ij6B1 PRO 25 HD2 -0.02 0.02 0.12 -0.04 3.68 3.77 3ij6B1 PRO 25 HD3 -0.04 0.25 -0.10 -0.04 3.65 3.71 3ij6B1 ASN 26 H -0.00 0.11 -0.40 -0.55 8.53 7.69 3ij6B1 ASN 26 HA 0.01 0.17 0.69 -0.75 4.76 4.88 3ij6B1 ASN 26 HB2 0.04 0.03 0.01 -0.04 2.88 2.93 3ij6B1 ASN 26 HB3 0.03 -0.02 0.10 -0.04 2.79 2.86 3ij6B1 ASN 26 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 3ij6B1 ASN 26 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 3ij6B1 ILE 27 H -0.01 0.35 -0.34 -0.55 8.25 7.70 3ij6B1 ILE 27 HA 0.23 -0.00 0.46 -0.75 4.18 4.11 3ij6B1 ILE 27 HB -0.09 0.19 0.10 -0.04 1.89 2.04 3ij6B1 ILE 27 HG12 0.08 -0.07 -0.01 -0.04 1.49 1.46 3ij6B1 ILE 27 HG13 -0.10 -0.07 0.01 -0.04 1.21 1.01 3ij6B1 ILE 27 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 3ij6B1 ILE 27 HD13 -0.73 0.06 -0.02 -0.04 0.88 0.15 3ij6B1 PRO 28 HA 0.10 0.11 0.49 -0.51 4.44 4.63 3ij6B1 PRO 28 HB2 0.05 0.04 -0.09 -0.04 2.28 2.24 3ij6B1 PRO 28 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 3ij6B1 PRO 28 HG2 0.04 0.08 0.02 -0.04 2.03 2.13 3ij6B1 PRO 28 HG3 0.12 0.01 0.00 -0.04 2.03 2.13 3ij6B1 PRO 28 HD2 0.02 0.25 -0.12 -0.04 3.68 3.78 3ij6B1 PRO 28 HD3 -0.01 0.08 0.02 -0.04 3.65 3.69 3ij6B1 ASN 29 H 0.04 0.19 -0.51 -0.55 8.53 7.71 3ij6B1 ASN 29 HA 0.00 0.12 0.71 -0.75 4.76 4.83 3ij6B1 ASN 29 HB2 0.01 0.18 0.11 -0.04 2.88 3.14 3ij6B1 ASN 29 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 3ij6B1 ASN 29 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 3ij6B1 ASN 29 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 3ij6B1 MET 30 H 0.02 0.31 0.02 -0.55 8.47 8.27 3ij6B1 MET 30 HA -0.17 0.05 0.43 -0.75 4.52 4.08 3ij6B1 MET 30 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 3ij6B1 MET 30 HB3 -0.63 -0.05 0.02 -0.04 2.03 1.33 3ij6B1 MET 30 HG2 -0.11 -0.03 0.02 -0.04 2.63 2.48 3ij6B1 MET 30 HG3 -0.02 0.04 -0.02 -0.04 2.56 2.53 3ij6B1 MET 30 HE3 0.26 0.03 -0.25 -0.04 2.10 2.10 3ij6B1 PHE 31 H 0.04 0.39 -0.35 -0.55 8.34 7.87 3ij6B1 PHE 31 HA -0.21 0.18 0.93 -0.75 4.62 4.77 3ij6B1 PHE 31 HB2 -0.26 0.06 0.05 -0.04 3.15 2.96 3ij6B1 PHE 31 HB3 -1.09 -0.13 -0.05 -0.04 3.06 1.75 3ij6B1 PHE 31 HD2 0.09 0.05 -0.00 -0.04 7.28 7.37 3ij6B1 PHE 31 HE2 0.31 -0.01 0.01 -0.04 7.38 7.65 3ij6B1 PHE 31 HZ 0.37 -0.05 0.00 -0.04 7.32 7.60 3ij6B1 PRO 32 HA -0.01 0.21 0.36 -0.51 4.44 4.49 3ij6B1 PRO 32 HB2 0.08 -0.01 0.01 -0.04 2.28 2.32 3ij6B1 PRO 32 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 3ij6B1 PRO 32 HG2 0.22 -0.03 0.03 -0.04 2.03 2.21 3ij6B1 PRO 32 HG3 0.09 0.05 0.05 -0.04 2.03 2.19 3ij6B1 PRO 32 HD2 -0.04 0.04 0.19 -0.04 3.68 3.83 3ij6B1 PRO 32 HD3 -0.04 0.32 0.13 -0.04 3.65 4.02 3ij6B1 PHE 33 H -0.55 0.14 -0.25 -0.55 8.34 7.13 3ij6B1 PHE 33 HA 0.19 0.10 0.42 -0.75 4.62 4.57 3ij6B1 PHE 33 HB2 0.51 0.02 0.06 -0.04 3.15 3.70 3ij6B1 PHE 33 HB3 0.27 -0.01 0.02 -0.04 3.06 3.30 3ij6B1 PHE 33 HD2 0.19 0.02 -0.18 -0.04 7.28 7.27 3ij6B1 PHE 33 HE2 0.19 0.03 -0.12 -0.04 7.38 7.43 3ij6B1 PHE 33 HZ 0.10 0.14 -0.18 -0.04 7.32 7.33 3ij6B1 ILE 34 H -0.07 0.28 -0.47 -0.55 8.25 7.43 3ij6B1 ILE 34 HA 0.04 0.07 0.41 -0.75 4.18 3.94 3ij6B1 ILE 34 HB 0.00 0.23 0.07 -0.04 1.89 2.15 3ij6B1 ILE 34 HG12 0.15 -0.01 -0.07 -0.04 1.49 1.52 3ij6B1 ILE 34 HG13 -0.15 -0.01 -0.03 -0.04 1.21 0.98 3ij6B1 ILE 34 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 3ij6B1 ILE 34 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 3ij6B1 LYS 35 H 0.07 0.26 -0.23 -0.55 8.42 7.97 3ij6B1 LYS 35 HA 0.04 0.04 0.36 -0.75 4.32 4.01 3ij6B1 LYS 35 HB2 0.05 0.04 0.11 -0.04 1.87 2.04 3ij6B1 LYS 35 HB3 0.09 0.04 0.08 -0.04 1.79 1.96 3ij6B1 LYS 35 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.40 3ij6B1 LYS 35 HG3 0.05 -0.04 -0.17 -0.04 1.46 1.26 3ij6B1 LYS 35 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 3ij6B1 LYS 35 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 3ij6B1 LYS 35 HE2 0.03 -0.04 0.03 -0.04 2.99 2.98 3ij6B1 LYS 35 HE3 0.03 0.02 0.06 -0.04 2.99 3.07 3ij6B1 ILE 36 H 0.12 0.26 -0.48 -0.55 8.25 7.60 3ij6B1 ILE 36 HA 0.05 -0.01 0.40 -0.75 4.18 3.86 3ij6B1 ILE 36 HB 0.06 0.11 0.10 -0.04 1.89 2.13 3ij6B1 ILE 36 HG12 0.10 -0.00 -0.06 -0.04 1.49 1.49 3ij6B1 ILE 36 HG13 0.16 -0.05 -0.02 -0.04 1.21 1.26 3ij6B1 ILE 36 HG23 -0.04 -0.06 -0.13 -0.04 0.93 0.67 3ij6B1 ILE 36 HD13 0.30 0.00 -0.05 -0.04 0.88 1.09 3ij6B1 LYS 37 H 0.02 0.15 0.27 -0.55 8.42 8.30 3ij6B1 LYS 37 HA 0.00 0.14 0.27 -0.75 4.32 3.98 3ij6B1 LYS 37 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 3ij6B1 LYS 37 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 3ij6B1 LYS 37 HG2 0.02 0.18 0.18 -0.04 1.46 1.81 3ij6B1 LYS 37 HG3 0.02 -0.05 0.21 -0.04 1.46 1.60 3ij6B1 LYS 37 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 3ij6B1 LYS 37 HD3 0.02 0.01 0.06 -0.04 1.68 1.73 3ij6B1 LYS 37 HE2 0.02 -0.02 0.06 -0.04 2.99 3.01 3ij6B1 LYS 37 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 3ij6B1 THR 38 H -0.01 0.17 -0.01 -0.55 8.28 7.89 3ij6B1 THR 38 HA 0.01 0.04 0.35 -0.75 4.39 4.04 3ij6B1 THR 38 HB -0.01 0.03 0.06 -0.04 4.32 4.36 3ij6B1 THR 38 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 3ij6B1 LEU 39 H -0.04 0.24 -0.51 -0.55 8.37 7.51 3ij6B1 LEU 39 HA -0.08 0.16 0.62 -0.75 4.35 4.29 3ij6B1 LEU 39 HB2 -0.16 -0.07 0.02 -0.04 1.64 1.38 3ij6B1 LEU 39 HB3 -0.02 0.27 0.06 -0.04 1.64 1.90 3ij6B1 LEU 39 HG -0.01 -0.07 -0.21 -0.04 1.64 1.31 3ij6B1 LEU 39 HD13 -0.17 0.00 -0.20 -0.04 0.93 0.52 3ij6B1 LEU 39 HD23 0.22 -0.01 -0.15 -0.04 0.89 0.91 3ij6B1 MET 40 H -0.04 0.35 -0.10 -0.55 8.47 8.13 3ij6B1 MET 40 HA -0.11 0.16 0.46 -0.75 4.52 4.28 3ij6B1 MET 40 HB2 -0.05 0.04 0.08 -0.04 2.15 2.18 3ij6B1 MET 40 HB3 -0.16 -0.08 0.04 -0.04 2.03 1.79 3ij6B1 MET 40 HG2 -0.05 0.30 0.07 -0.04 2.63 2.91 3ij6B1 MET 40 HG3 -0.11 0.09 0.02 -0.04 2.56 2.51 3ij6B1 MET 40 HE3 -0.94 -0.01 -0.04 -0.04 2.10 1.08 3ij6B1 ASP 41 H -0.01 0.47 0.08 -0.55 8.40 8.40 3ij6B1 ASP 41 HA 0.02 0.08 0.74 -0.75 4.63 4.71 3ij6B1 ASP 41 HB2 0.01 0.07 0.01 -0.04 2.71 2.76 3ij6B1 ASP 41 HB3 0.01 0.08 0.14 -0.04 2.70 2.89 3ij6B1 LEU 42 H 0.03 0.19 0.18 -0.55 8.37 8.22 3ij6B1 LEU 42 HA 0.06 0.18 0.27 -0.75 4.35 4.10 3ij6B1 LEU 42 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 3ij6B1 LEU 42 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 3ij6B1 LEU 42 HG -0.10 -0.00 -0.16 -0.04 1.64 1.34 3ij6B1 LEU 42 HD13 0.11 0.02 -0.00 -0.04 0.93 1.02 3ij6B1 LEU 42 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.74 3ij6B1 ASP 43 H 0.02 0.07 -0.05 -0.55 8.40 7.89 3ij6B1 ASP 43 HA 0.00 0.14 0.45 -0.75 4.63 4.47 3ij6B1 ASP 43 HB2 0.02 0.05 -0.03 -0.04 2.71 2.71 3ij6B1 ASP 43 HB3 0.01 0.07 0.07 -0.04 2.70 2.82 3ij6B1 GLU 44 H 0.03 0.04 -0.31 -0.55 8.60 7.81 3ij6B1 GLU 44 HA 0.04 0.05 0.46 -0.75 4.29 4.08 3ij6B1 GLU 44 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 3ij6B1 GLU 44 HB3 0.03 0.21 -0.04 -0.04 1.99 2.15 3ij6B1 GLU 44 HG2 0.02 -0.14 -0.18 -0.04 2.34 2.00 3ij6B1 GLU 44 HG3 0.03 0.03 -0.13 -0.04 2.34 2.23 3ij6B1 ARG 45 H 0.06 0.54 -0.08 -0.55 8.46 8.43 3ij6B1 ARG 45 HA 0.10 -0.01 0.36 -0.75 4.34 4.03 3ij6B1 ARG 45 HB2 0.10 0.16 0.16 -0.04 1.90 2.28 3ij6B1 ARG 45 HB3 0.18 0.07 0.13 -0.04 1.80 2.14 3ij6B1 ARG 45 HG2 0.32 -0.03 -0.08 -0.04 1.67 1.84 3ij6B1 ARG 45 HG3 0.08 -0.01 0.04 -0.04 1.67 1.74 3ij6B1 ARG 45 HD2 0.22 0.02 -0.03 -0.04 3.22 3.39 3ij6B1 ARG 45 HD3 0.58 -0.02 -0.08 -0.04 3.22 3.66 3ij6B1 LEU 46 H 0.08 0.44 -0.16 -0.55 8.37 8.19 3ij6B1 LEU 46 HA 0.13 0.06 0.38 -0.75 4.35 4.17 3ij6B1 LEU 46 HB2 -0.04 -0.00 0.10 -0.04 1.64 1.66 3ij6B1 LEU 46 HB3 -0.15 -0.02 0.04 -0.04 1.64 1.47 3ij6B1 LEU 46 HG -0.08 0.15 0.05 -0.04 1.64 1.72 3ij6B1 LEU 46 HD13 -0.21 -0.04 -0.08 -0.04 0.93 0.56 3ij6B1 LEU 46 HD23 -0.54 0.00 -0.02 -0.04 0.89 0.29 3ij6B1 THR 47 H 0.06 0.49 -0.15 -0.55 8.28 8.14 3ij6B1 THR 47 HA 0.04 0.02 0.49 -0.75 4.39 4.19 3ij6B1 THR 47 HB 0.04 0.00 0.17 -0.04 4.32 4.50 3ij6B1 THR 47 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 3ij6B1 LYS 48 H 0.09 0.64 -0.06 -0.55 8.42 8.53 3ij6B1 LYS 48 HA 0.07 0.13 0.60 -0.75 4.32 4.36 3ij6B1 LYS 48 HB2 0.04 0.09 0.08 -0.04 1.87 2.05 3ij6B1 LYS 48 HB3 0.03 -0.08 0.15 -0.04 1.79 1.84 3ij6B1 LYS 48 HG2 0.03 -0.00 0.01 -0.04 1.46 1.45 3ij6B1 LYS 48 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.31 3ij6B1 LYS 48 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 3ij6B1 LYS 48 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 3ij6B1 LYS 48 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 3ij6B1 LYS 48 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 3ij6B1 TRP 49 H 0.28 0.26 -0.87 -0.55 7.97 7.08 3ij6B1 TRP 49 HA -0.01 0.09 0.41 -0.75 4.62 4.35 3ij6B1 TRP 49 HB2 -0.04 0.19 0.12 -0.04 3.23 3.46 3ij6B1 TRP 49 HB3 -0.03 -0.08 0.04 -0.04 3.23 3.12 3ij6B1 TRP 49 HD1 -0.02 -0.22 -0.40 -0.04 7.22 6.53 3ij6B1 TRP 49 HE1 -0.02 0.36 0.21 -0.04 10.20 10.71 3ij6B1 TRP 49 HE3 -0.07 0.19 -0.19 -0.04 7.59 7.48 3ij6B1 TRP 49 HZ2 -0.06 0.10 0.08 -0.04 7.44 7.52 3ij6B1 TRP 49 HZ3 -0.04 -0.06 -0.11 -0.04 7.13 6.87 3ij6B1 TRP 49 HH2 -0.09 -0.01 -0.04 -0.04 7.19 7.01 3ij6B1 PRO 50 HA -0.06 0.11 0.31 -0.51 4.44 4.29 3ij6B1 PRO 50 HB2 -0.13 -0.15 -0.02 -0.04 2.28 1.93 3ij6B1 PRO 50 HB3 -0.15 0.05 0.07 -0.04 2.02 1.95 3ij6B1 PRO 50 HG2 -0.54 -0.03 0.09 -0.04 2.03 1.51 3ij6B1 PRO 50 HG3 -0.41 0.14 0.12 -0.04 2.03 1.83 3ij6B1 PRO 50 HD2 -1.76 0.12 0.20 -0.04 3.68 2.20 3ij6B1 PRO 50 HD3 -0.51 0.21 0.27 -0.04 3.65 3.58 3ij6B1 ASP 51 H -0.21 0.32 -0.10 -0.55 8.40 7.86 3ij6B1 ASP 51 HA 0.07 0.12 0.61 -0.75 4.63 4.67 3ij6B1 ASP 51 HB2 -0.00 0.03 -0.27 -0.04 2.71 2.43 3ij6B1 ASP 51 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 3ij6B1 GLN 52 H 0.12 0.18 0.11 -0.55 8.47 8.34 3ij6B1 GLN 52 HA 0.23 0.00 0.52 -0.75 4.36 4.36 3ij6B1 GLN 52 HB2 0.04 0.00 0.10 -0.04 2.15 2.25 3ij6B1 GLN 52 HB3 0.08 0.00 0.11 -0.04 2.02 2.17 3ij6B1 GLN 52 HG2 0.05 -0.13 0.05 -0.04 2.40 2.32 3ij6B1 GLN 52 HG3 0.03 0.04 -0.02 -0.04 2.39 2.40 3ij6B1 GLN 52 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 3ij6B1 GLN 52 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 3ij6B1 ASN 53 H 0.07 -0.01 -0.24 -0.55 8.53 7.81 3ij6B1 ASN 53 HA 0.05 0.00 0.75 -0.75 4.76 4.80 3ij6B1 ASN 53 HB2 -0.03 0.00 0.03 -0.04 2.88 2.84 3ij6B1 ASN 53 HB3 -0.04 0.00 0.17 -0.04 2.79 2.88 3ij6B1 ASN 53 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.97 3ij6B1 ASN 53 HD22 -0.05 -0.02 -0.00 -0.04 7.74 7.63 3ij6B1 THR 54 H 0.23 0.33 -0.47 -0.55 8.28 7.82 3ij6B1 THR 54 HA 0.17 0.31 1.05 -0.75 4.39 5.17 3ij6B1 THR 54 HB 0.13 0.12 0.14 -0.04 4.32 4.67 3ij6B1 THR 54 HG23 0.14 -0.02 -0.22 -0.04 1.22 1.08 3ij6B1 LYS 55 H 0.20 0.65 0.30 -0.55 8.42 9.01 3ij6B1 LYS 55 HA 0.38 0.34 0.68 -0.75 4.32 4.97 3ij6B1 LYS 55 HB2 0.14 -0.02 -0.02 -0.04 1.87 1.93 3ij6B1 LYS 55 HB3 0.14 -0.10 -0.20 -0.04 1.79 1.59 3ij6B1 LYS 55 HG2 0.05 0.04 -0.52 -0.04 1.46 1.00 3ij6B1 LYS 55 HG3 0.12 -0.03 -0.31 -0.04 1.46 1.20 3ij6B1 LYS 55 HD2 0.07 -0.00 -0.13 -0.04 1.69 1.58 3ij6B1 LYS 55 HD3 0.14 -0.07 -0.16 -0.04 1.68 1.55 3ij6B1 LYS 55 HE2 0.11 -0.13 -0.30 -0.04 2.99 2.63 3ij6B1 LYS 55 HE3 0.06 0.13 -0.40 -0.04 2.99 2.74 3ij6B1 GLN 56 H 0.42 0.73 0.38 -0.55 8.47 9.45 3ij6B1 GLN 56 HA 0.07 0.14 1.01 -0.75 4.36 4.83 3ij6B1 GLN 56 HB2 0.53 0.05 0.03 -0.04 2.15 2.71 3ij6B1 GLN 56 HB3 0.09 -0.01 -0.09 -0.04 2.02 1.97 3ij6B1 GLN 56 HG2 -0.08 -0.10 -0.09 -0.04 2.40 2.09 3ij6B1 GLN 56 HG3 0.03 0.06 -0.18 -0.04 2.39 2.25 3ij6B1 GLN 56 HE21 -0.56 0.05 0.00 -0.04 6.97 6.42 3ij6B1 GLN 56 HE22 -0.57 -0.07 -0.02 -0.04 7.69 6.98 3ij6B1 VAL 57 H -0.06 0.81 0.26 -0.55 8.24 8.71 3ij6B1 VAL 57 HA -0.08 0.25 0.88 -0.75 4.13 4.42 3ij6B1 VAL 57 HB -0.06 -0.04 0.06 -0.04 2.12 2.04 3ij6B1 VAL 57 HG13 -0.24 -0.00 -0.33 -0.04 0.97 0.35 3ij6B1 VAL 57 HG23 -0.33 0.00 -0.23 -0.04 0.95 0.35 3ij6B1 ILE 58 H -0.22 0.55 0.25 -0.55 8.25 8.28 3ij6B1 ILE 58 HA -0.22 0.24 0.62 -0.75 4.18 4.08 3ij6B1 ILE 58 HB -0.32 -0.04 -0.15 -0.04 1.89 1.33 3ij6B1 ILE 58 HG12 -0.45 0.14 0.06 -0.04 1.49 1.19 3ij6B1 ILE 58 HG13 -0.35 -0.06 0.14 -0.04 1.21 0.89 3ij6B1 ILE 58 HG23 -0.26 -0.01 -0.31 -0.04 0.93 0.32 3ij6B1 ILE 58 HD13 -0.96 -0.02 -0.10 -0.04 0.88 -0.24 3ij6B1 SER 59 H -0.23 0.51 0.40 -0.55 8.46 8.59 3ij6B1 SER 59 HA -0.27 0.21 0.83 -0.75 4.49 4.51 3ij6B1 SER 59 HB2 -0.20 -0.01 0.06 -0.04 3.95 3.76 3ij6B1 SER 59 HB3 -0.49 0.02 -0.05 -0.04 3.93 3.37 3ij6B1 LEU 60 H -0.12 0.16 0.15 -0.55 8.37 8.02 3ij6B1 LEU 60 HA -0.05 0.24 0.65 -0.75 4.35 4.43 3ij6B1 LEU 60 HB2 -0.04 -0.07 0.13 -0.04 1.64 1.61 3ij6B1 LEU 60 HB3 -0.04 0.14 0.14 -0.04 1.64 1.84 3ij6B1 LEU 60 HG -0.20 0.01 0.09 -0.04 1.64 1.49 3ij6B1 LEU 60 HD13 -0.53 -0.02 0.06 -0.04 0.93 0.39 3ij6B1 LEU 60 HD23 -0.19 -0.00 -0.01 -0.04 0.89 0.64 3ij6B1 ALA 61 H 0.03 0.42 0.28 -0.55 8.40 8.58 3ij6B1 ALA 61 HA -0.20 0.08 0.59 -0.75 4.34 4.05 3ij6B1 ALA 61 HB3 -0.07 -0.00 -0.04 -0.04 1.41 1.25 3ij6B1 ASN 62 H -0.20 0.12 0.01 -0.55 8.53 7.91 3ij6B1 ASN 62 HA -0.01 0.14 0.22 -0.75 4.76 4.36 3ij6B1 ASN 62 HB2 0.03 0.06 0.09 -0.04 2.88 3.01 3ij6B1 ASN 62 HB3 0.06 -0.02 0.21 -0.04 2.79 3.00 3ij6B1 ASN 62 HD21 -0.48 -0.04 0.02 -0.04 7.03 6.50 3ij6B1 ASN 62 HD22 -0.09 0.04 0.08 -0.04 7.74 7.73 3ij6B1 ILE 63 H 0.05 0.68 -0.06 -0.55 8.25 8.38 3ij6B1 ILE 63 HA -0.09 0.11 0.41 -0.75 4.18 3.86 3ij6B1 ILE 63 HB 0.00 0.01 0.12 -0.04 1.89 1.98 3ij6B1 ILE 63 HG12 -1.48 0.07 -0.03 -0.04 1.49 0.00 3ij6B1 ILE 63 HG13 -0.13 -0.10 -0.45 -0.04 1.21 0.49 3ij6B1 ILE 63 HG23 -0.28 -0.00 -0.10 -0.04 0.93 0.50 3ij6B1 ILE 63 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 3ij6B1 SER 64 H 0.13 0.16 -0.08 -0.55 8.46 8.12 3ij6B1 SER 64 HA 0.17 0.27 0.80 -0.75 4.49 4.99 3ij6B1 SER 64 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 3ij6B1 SER 64 HB3 0.07 -0.03 0.08 -0.04 3.93 4.00 3ij6B1 PRO 65 HA 0.22 0.14 0.41 -0.51 4.44 4.70 3ij6B1 PRO 65 HB2 0.11 -0.02 0.02 -0.04 2.28 2.35 3ij6B1 PRO 65 HB3 0.12 0.06 0.05 -0.04 2.02 2.20 3ij6B1 PRO 65 HG2 0.19 0.06 -0.05 -0.04 2.03 2.19 3ij6B1 PRO 65 HG3 0.28 0.12 -0.00 -0.04 2.03 2.39 3ij6B1 PRO 65 HD2 0.14 0.07 0.17 -0.04 3.68 4.03 3ij6B1 PRO 65 HD3 0.29 0.30 0.24 -0.04 3.65 4.44 3ij6B1 GLU 66 H 0.11 0.15 -0.21 -0.55 8.60 8.10 3ij6B1 GLU 66 HA 0.07 0.12 0.38 -0.75 4.29 4.10 3ij6B1 GLU 66 HB2 0.06 -0.00 0.06 -0.04 2.09 2.16 3ij6B1 GLU 66 HB3 0.06 -0.09 0.11 -0.04 1.99 2.03 3ij6B1 GLU 66 HG2 0.06 -0.03 -0.06 -0.04 2.34 2.28 3ij6B1 GLU 66 HG3 0.05 0.05 -0.22 -0.04 2.34 2.19 3ij6B1 ASP 67 H 0.09 0.33 -0.47 -0.55 8.40 7.80 3ij6B1 ASP 67 HA -0.11 0.11 0.62 -0.75 4.63 4.50 3ij6B1 ASP 67 HB2 -0.22 0.16 0.05 -0.04 2.71 2.67 3ij6B1 ASP 67 HB3 -0.44 0.02 0.10 -0.04 2.70 2.35 3ij6B1 PHE 68 H 0.15 0.30 -0.23 -0.55 8.34 8.01 3ij6B1 PHE 68 HA 0.04 0.22 0.93 -0.75 4.62 5.05 3ij6B1 PHE 68 HB2 0.02 -0.03 0.00 -0.04 3.15 3.11 3ij6B1 PHE 68 HB3 0.02 0.02 -0.05 -0.04 3.06 3.01 3ij6B1 PHE 68 HD2 0.05 0.08 -0.08 -0.04 7.28 7.29 3ij6B1 PHE 68 HE2 0.12 -0.06 -0.07 -0.04 7.38 7.34 3ij6B1 PHE 68 HZ 0.57 0.00 -0.05 -0.04 7.32 7.80 3ij6B1 THR 69 H 0.13 0.39 0.19 -0.55 8.28 8.44 3ij6B1 THR 69 HA 0.08 0.26 0.96 -0.75 4.39 4.93 3ij6B1 THR 69 HB 0.05 -0.19 0.09 -0.04 4.32 4.23 3ij6B1 THR 69 HG23 0.06 0.03 -0.11 -0.04 1.22 1.15 3ij6B1 ASP 70 H 0.04 0.11 0.14 -0.55 8.40 8.14 3ij6B1 ASP 70 HA 0.03 0.23 0.52 -0.75 4.63 4.66 3ij6B1 ASP 70 HB2 0.02 -0.09 0.19 -0.04 2.71 2.79 3ij6B1 ASP 70 HB3 0.03 0.16 0.14 -0.04 2.70 2.99 3ij6B1 SER 71 H 0.03 0.21 0.17 -0.55 8.46 8.32 3ij6B1 SER 71 HA 0.04 0.00 0.19 -0.75 4.49 3.97 3ij6B1 SER 71 HB2 0.03 0.00 0.10 -0.04 3.95 4.03 3ij6B1 SER 71 HB3 0.03 0.00 0.20 -0.04 3.93 4.11 3ij6B1 LYS 72 H 0.02 0.13 -0.09 -0.55 8.42 7.93 3ij6B1 LYS 72 HA 0.02 0.14 0.44 -0.75 4.32 4.16 3ij6B1 LYS 72 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 3ij6B1 LYS 72 HB3 0.02 0.01 0.05 -0.04 1.79 1.82 3ij6B1 LYS 72 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 3ij6B1 LYS 72 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 3ij6B1 LYS 72 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 3ij6B1 LYS 72 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3ij6B1 LYS 72 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 3ij6B1 LYS 72 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 3ij6B1 THR 73 H 0.03 0.06 -0.20 -0.55 8.28 7.62 3ij6B1 THR 73 HA 0.02 0.12 0.39 -0.75 4.39 4.17 3ij6B1 THR 73 HB 0.04 0.01 0.02 -0.04 4.32 4.34 3ij6B1 THR 73 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 3ij6B1 SER 74 H 0.04 0.44 -0.31 -0.55 8.46 8.09 3ij6B1 SER 74 HA 0.07 0.04 0.36 -0.75 4.49 4.21 3ij6B1 SER 74 HB2 0.06 0.17 -0.22 -0.04 3.95 3.93 3ij6B1 SER 74 HB3 0.05 0.08 -0.05 -0.04 3.93 3.97 3ij6B1 ALA 75 H 0.03 0.40 -0.22 -0.55 8.40 8.07 3ij6B1 ALA 75 HA 0.02 0.03 0.46 -0.75 4.34 4.10 3ij6B1 ALA 75 HB3 0.02 0.05 0.13 -0.04 1.41 1.56 3ij6B1 GLU 76 H 0.03 0.39 -0.21 -0.55 8.60 8.26 3ij6B1 GLU 76 HA 0.02 0.06 0.48 -0.75 4.29 4.10 3ij6B1 GLU 76 HB2 0.02 0.09 0.16 -0.04 2.09 2.33 3ij6B1 GLU 76 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 3ij6B1 GLU 76 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 3ij6B1 GLU 76 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 3ij6B1 LEU 77 H 0.05 0.50 -0.13 -0.55 8.37 8.23 3ij6B1 LEU 77 HA 0.08 0.05 0.42 -0.75 4.35 4.15 3ij6B1 LEU 77 HB2 0.09 0.03 0.17 -0.04 1.64 1.88 3ij6B1 LEU 77 HB3 0.17 -0.03 -0.00 -0.04 1.64 1.73 3ij6B1 LEU 77 HG 0.04 0.02 0.01 -0.04 1.64 1.66 3ij6B1 LEU 77 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.78 3ij6B1 LEU 77 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 3ij6B1 CYS 78 H 0.05 0.50 -0.20 -0.55 8.50 8.30 3ij6B1 CYS 78 HA -0.00 0.01 0.49 -0.75 4.58 4.33 3ij6B1 CYS 78 HB2 0.02 0.07 0.11 -0.04 2.97 3.13 3ij6B1 CYS 78 HB3 -0.01 0.14 -0.09 -0.04 2.97 2.97 3ij6B1 GLN 79 H 0.01 0.53 -0.07 -0.55 8.47 8.39 3ij6B1 GLN 79 HA -0.02 0.06 0.48 -0.75 4.36 4.13 3ij6B1 GLN 79 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 3ij6B1 GLN 79 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 3ij6B1 GLN 79 HG2 -0.01 -0.03 -0.13 -0.04 2.40 2.19 3ij6B1 GLN 79 HG3 -0.01 0.02 0.04 -0.04 2.39 2.39 3ij6B1 GLN 79 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3ij6B1 GLN 79 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.64 3ij6B1 SER 80 H 0.02 0.53 -0.17 -0.55 8.46 8.30 3ij6B1 SER 80 HA 0.01 0.03 0.45 -0.75 4.49 4.22 3ij6B1 SER 80 HB2 0.03 0.09 0.13 -0.04 3.95 4.17 3ij6B1 SER 80 HB3 0.08 0.11 0.12 -0.04 3.93 4.19 3ij6B1 ALA 81 H 0.00 0.43 -0.23 -0.55 8.40 8.06 3ij6B1 ALA 81 HA -0.08 -0.05 0.50 -0.75 4.34 3.96 3ij6B1 ALA 81 HB3 -0.39 0.04 0.16 -0.04 1.41 1.18 3ij6B1 ASN 82 H -0.08 0.76 0.04 -0.55 8.53 8.70 3ij6B1 ASN 82 HA -0.11 -0.00 0.56 -0.75 4.76 4.44 3ij6B1 ASN 82 HB2 -0.05 0.12 0.21 -0.04 2.88 3.12 3ij6B1 ASN 82 HB3 -0.07 0.02 0.03 -0.04 2.79 2.73 3ij6B1 ASN 82 HD21 -0.06 0.31 0.07 -0.04 7.03 7.31 3ij6B1 ASN 82 HD22 -0.05 -0.05 -0.03 -0.04 7.74 7.57 3ij6B1 GLU 83 H -0.04 0.58 -0.14 -0.55 8.60 8.46 3ij6B1 GLU 83 HA -0.03 0.05 0.44 -0.75 4.29 3.99 3ij6B1 GLU 83 HB2 -0.01 0.23 0.19 -0.04 2.09 2.45 3ij6B1 GLU 83 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 3ij6B1 GLU 83 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 3ij6B1 GLU 83 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 3ij6B1 GLU 84 H -0.03 0.48 -0.16 -0.55 8.60 8.35 3ij6B1 GLU 84 HA -0.00 0.02 0.48 -0.75 4.29 4.03 3ij6B1 GLU 84 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 3ij6B1 GLU 84 HB3 -0.03 0.11 0.15 -0.04 1.99 2.19 3ij6B1 GLU 84 HG2 0.01 0.01 -0.05 -0.04 2.34 2.26 3ij6B1 GLU 84 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 3ij6B1 LEU 85 H -0.09 0.57 -0.14 -0.55 8.37 8.17 3ij6B1 LEU 85 HA -0.12 -0.02 0.41 -0.75 4.35 3.86 3ij6B1 LEU 85 HB2 -0.13 0.09 0.17 -0.04 1.64 1.72 3ij6B1 LEU 85 HB3 -0.17 0.01 -0.09 -0.04 1.64 1.36 3ij6B1 LEU 85 HG -0.17 0.03 0.03 -0.04 1.64 1.49 3ij6B1 LEU 85 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 3ij6B1 LEU 85 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.52 3ij6B1 SER 86 H -0.07 0.65 -0.14 -0.55 8.46 8.36 3ij6B1 SER 86 HA -0.05 0.04 0.38 -0.75 4.49 4.11 3ij6B1 SER 86 HB2 -0.05 0.08 0.08 -0.04 3.95 4.02 3ij6B1 SER 86 HB3 -0.03 0.10 0.14 -0.04 3.93 4.10 3ij6B1 ASN 87 H -0.02 0.50 -0.19 -0.55 8.53 8.27 3ij6B1 ASN 87 HA 0.00 0.02 0.47 -0.75 4.76 4.50 3ij6B1 ASN 87 HB2 0.00 0.06 0.14 -0.04 2.88 3.04 3ij6B1 ASN 87 HB3 0.01 0.09 0.16 -0.04 2.79 3.01 3ij6B1 ASN 87 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.93 3ij6B1 ASN 87 HD22 0.04 0.01 -0.11 -0.04 7.74 7.64 3ij6B1 LEU 88 H 0.01 0.49 -0.19 -0.55 8.37 8.13 3ij6B1 LEU 88 HA 0.23 -0.04 0.36 -0.75 4.35 4.14 3ij6B1 LEU 88 HB2 -0.09 0.20 0.14 -0.04 1.64 1.84 3ij6B1 LEU 88 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.49 3ij6B1 LEU 88 HG 0.01 0.13 0.06 -0.04 1.64 1.79 3ij6B1 LEU 88 HD13 -0.12 -0.04 -0.05 -0.04 0.93 0.67 3ij6B1 LEU 88 HD23 0.11 -0.03 0.01 -0.04 0.89 0.94 3ij6B1 VAL 89 H 0.03 0.37 -0.27 -0.55 8.24 7.83 3ij6B1 VAL 89 HA 0.27 0.08 0.48 -0.75 4.13 4.21 3ij6B1 VAL 89 HB 0.02 0.02 0.07 -0.04 2.12 2.19 3ij6B1 VAL 89 HG13 0.07 0.07 -0.22 -0.04 0.97 0.86 3ij6B1 VAL 89 HG23 -0.03 0.06 -0.14 -0.04 0.95 0.79 3ij6B1 ASP 90 H 0.03 0.46 -0.04 -0.55 8.40 8.30 3ij6B1 ASP 90 HA 0.01 0.03 0.46 -0.75 4.63 4.38 3ij6B1 ASP 90 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 3ij6B1 ASP 90 HB3 -0.00 0.07 0.19 -0.04 2.70 2.91 3ij6B1 GLN 91 H 0.02 0.56 -0.19 -0.55 8.47 8.32 3ij6B1 GLN 91 HA -0.16 0.04 0.34 -0.75 4.36 3.82 3ij6B1 GLN 91 HB2 -0.12 0.03 0.05 -0.04 2.15 2.07 3ij6B1 GLN 91 HB3 -0.44 -0.09 0.06 -0.04 2.02 1.51 3ij6B1 GLN 91 HG2 -0.02 0.24 0.05 -0.04 2.40 2.63 3ij6B1 GLN 91 HG3 -0.03 -0.12 -0.02 -0.04 2.39 2.18 3ij6B1 GLN 91 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 3ij6B1 GLN 91 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3ij6B1 HIS 92 H 0.09 0.33 -0.43 -0.55 8.41 7.86 3ij6B1 HIS 92 HA -0.10 0.14 0.92 -0.75 4.63 4.83 3ij6B1 HIS 92 HB2 -0.11 0.07 0.24 -0.04 3.26 3.43 3ij6B1 HIS 92 HB3 -0.33 -0.10 0.15 -0.04 3.20 2.88 3ij6B1 HIS 92 HD2 -0.12 -0.01 -0.02 -0.04 6.97 6.77 3ij6B1 HIS 92 HE1 0.06 -0.08 -0.04 -0.04 7.75 7.64 3ij6B1 PRO 93 HA 0.04 0.32 0.38 -0.51 4.44 4.67 3ij6B1 PRO 93 HB2 -0.00 -0.05 -0.01 -0.04 2.28 2.17 3ij6B1 PRO 93 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 3ij6B1 PRO 93 HG2 -0.03 -0.07 0.03 -0.04 2.03 1.92 3ij6B1 PRO 93 HG3 -0.02 0.32 0.06 -0.04 2.03 2.35 3ij6B1 PRO 93 HD2 -0.06 -0.03 0.06 -0.04 3.68 3.61 3ij6B1 PRO 93 HD3 -0.09 0.24 -0.41 -0.04 3.65 3.34 3ij6B1 GLY 94 H -0.10 0.07 -0.30 -0.55 8.43 7.55 3ij6B1 GLY 94 HA2 -0.05 0.18 0.72 -0.51 4.01 4.35 3ij6B1 GLY 94 HA3 -0.12 -0.03 0.27 -0.51 4.01 3.62 3ij6B1 LYS 95 H -0.24 0.29 -0.17 -0.55 8.42 7.75 3ij6B1 LYS 95 HA -0.51 0.25 1.00 -0.75 4.32 4.30 3ij6B1 LYS 95 HB2 -1.02 0.09 0.13 -0.04 1.87 1.03 3ij6B1 LYS 95 HB3 -1.77 -0.05 0.05 -0.04 1.79 -0.02 3ij6B1 LYS 95 HG2 -0.59 -0.11 -0.28 -0.04 1.46 0.44 3ij6B1 LYS 95 HG3 -0.78 -0.04 -0.02 -0.04 1.46 0.59 3ij6B1 LYS 95 HD2 -2.84 -0.03 0.03 -0.04 1.69 -1.18 3ij6B1 LYS 95 HD3 -1.40 0.16 0.03 -0.04 1.68 0.42 3ij6B1 LYS 95 HE2 -0.55 -0.01 -0.03 -0.04 2.99 2.36 3ij6B1 LYS 95 HE3 -0.59 -0.05 -0.00 -0.04 2.99 2.31 3ij6B1 PHE 96 H -0.12 0.56 0.25 -0.55 8.34 8.48 3ij6B1 PHE 96 HA 0.10 0.17 1.16 -0.75 4.62 5.29 3ij6B1 PHE 96 HB2 0.03 0.06 0.15 -0.04 3.15 3.35 3ij6B1 PHE 96 HB3 0.02 0.03 0.03 -0.04 3.06 3.10 3ij6B1 PHE 96 HD2 0.12 0.18 -0.09 -0.04 7.28 7.45 3ij6B1 PHE 96 HE2 0.08 -0.04 -0.09 -0.04 7.38 7.29 3ij6B1 PHE 96 HZ 0.05 -0.05 -0.08 -0.04 7.32 7.20 3ij6B1 ALA 97 H 0.16 0.26 0.03 -0.55 8.40 8.30 3ij6B1 ALA 97 HA 0.12 0.10 0.40 -0.75 4.34 4.21 3ij6B1 ALA 97 HB3 -0.02 -0.02 -0.14 -0.04 1.41 1.19 3ij6B1 GLY 98 H 0.06 0.26 0.04 -0.55 8.43 8.24 3ij6B1 GLY 98 HA2 0.02 0.15 0.40 -0.51 4.01 4.07 3ij6B1 GLY 98 HA3 0.03 0.09 0.36 -0.51 4.01 3.99 3ij6B1 ALA 99 H -0.13 0.69 0.42 -0.55 8.40 8.84 3ij6B1 ALA 99 HA -0.28 0.18 0.99 -0.75 4.34 4.48 3ij6B1 ALA 99 HB3 -0.19 -0.01 -0.08 -0.04 1.41 1.09 3ij6B1 VAL 100 H -0.41 0.73 0.33 -0.55 8.24 8.34 3ij6B1 VAL 100 HA -0.56 0.12 0.84 -0.75 4.13 3.78 3ij6B1 VAL 100 HB -0.64 -0.10 0.04 -0.04 2.12 1.37 3ij6B1 VAL 100 HG13 -0.63 -0.00 -0.41 -0.04 0.97 -0.12 3ij6B1 VAL 100 HG23 -1.83 0.03 -0.30 -0.04 0.95 -1.20 3ij6B1 ALA 101 H -0.25 0.83 0.34 -0.55 8.40 8.78 3ij6B1 ALA 101 HA -0.16 -0.02 0.41 -0.75 4.34 3.81 3ij6B1 ALA 101 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 3ij6B1 ILE 102 H -0.12 0.10 0.22 -0.55 8.25 7.90 3ij6B1 ILE 102 HA -0.02 0.12 0.80 -0.75 4.18 4.33 3ij6B1 ILE 102 HB -0.09 0.03 0.14 -0.04 1.89 1.92 3ij6B1 ILE 102 HG12 0.02 -0.05 -0.19 -0.04 1.49 1.24 3ij6B1 ILE 102 HG13 0.09 0.01 0.12 -0.04 1.21 1.38 3ij6B1 ILE 102 HG23 -0.12 -0.02 0.09 -0.04 0.93 0.84 3ij6B1 ILE 102 HD13 0.03 -0.03 0.05 -0.04 0.88 0.89 3ij6B1 LEU 103 H 0.04 0.22 0.22 -0.55 8.37 8.31 3ij6B1 LEU 103 HA -0.02 0.26 0.88 -0.75 4.35 4.71 3ij6B1 LEU 103 HB2 -0.04 0.02 0.12 -0.04 1.64 1.70 3ij6B1 LEU 103 HB3 -0.06 -0.05 -0.08 -0.04 1.64 1.41 3ij6B1 LEU 103 HG -0.03 0.01 -0.21 -0.04 1.64 1.36 3ij6B1 LEU 103 HD13 -0.03 0.05 -0.15 -0.04 0.93 0.76 3ij6B1 LEU 103 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 3ij6B1 PRO 104 HA 0.02 0.02 0.69 -0.51 4.44 4.67 3ij6B1 PRO 104 HB2 0.02 -0.07 0.05 -0.04 2.28 2.24 3ij6B1 PRO 104 HB3 0.03 0.09 -0.17 -0.04 2.02 1.93 3ij6B1 PRO 104 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 3ij6B1 PRO 104 HG3 0.01 0.09 0.00 -0.04 2.03 2.09 3ij6B1 PRO 104 HD2 -0.01 0.11 0.13 -0.04 3.68 3.86 3ij6B1 PRO 104 HD3 -0.01 0.29 0.12 -0.04 3.65 4.01 3ij6B1 MET 105 H -0.05 0.27 0.01 -0.55 8.47 8.15 3ij6B1 MET 105 HA -0.02 0.15 0.16 -0.75 4.52 4.06 3ij6B1 MET 105 HB2 -0.31 -0.04 0.03 -0.04 2.15 1.78 3ij6B1 MET 105 HB3 -0.30 0.05 -0.00 -0.04 2.03 1.73 3ij6B1 MET 105 HG2 -0.52 0.05 -0.09 -0.04 2.63 2.03 3ij6B1 MET 105 HG3 -1.73 0.02 -0.03 -0.04 2.56 0.78 3ij6B1 MET 105 HE3 -0.24 0.03 -0.03 -0.04 2.10 1.82 3ij6B1 ASN 106 H 0.05 0.00 -0.27 -0.55 8.53 7.76 3ij6B1 ASN 106 HA 0.10 0.23 0.78 -0.75 4.76 5.11 3ij6B1 ASN 106 HB2 0.05 -0.02 0.14 -0.04 2.88 3.02 3ij6B1 ASN 106 HB3 0.07 0.09 0.07 -0.04 2.79 2.98 3ij6B1 ASN 106 HD21 0.05 0.05 -0.28 -0.04 7.03 6.81 3ij6B1 ASN 106 HD22 0.05 0.08 -0.09 -0.04 7.74 7.74 3ij6B1 ASN 107 H 0.04 0.60 -0.48 -0.55 8.53 8.15 3ij6B1 ASN 107 HA 0.03 0.10 0.75 -0.75 4.76 4.88 3ij6B1 ASN 107 HB2 0.03 0.01 -0.12 -0.04 2.88 2.76 3ij6B1 ASN 107 HB3 0.02 0.03 0.21 -0.04 2.79 3.01 3ij6B1 ASN 107 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 3ij6B1 ASN 107 HD22 0.02 0.49 -0.05 -0.04 7.74 8.16 3ij6B1 ILE 108 H 0.03 0.21 0.02 -0.55 8.25 7.96 3ij6B1 ILE 108 HA 0.04 0.11 0.18 -0.75 4.18 3.75 3ij6B1 ILE 108 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 3ij6B1 ILE 108 HG12 0.03 -0.10 0.02 -0.04 1.49 1.41 3ij6B1 ILE 108 HG13 -0.01 0.11 0.08 -0.04 1.21 1.35 3ij6B1 ILE 108 HG23 0.02 0.03 -0.03 -0.04 0.93 0.90 3ij6B1 ILE 108 HD13 0.13 0.01 -0.01 -0.04 0.88 0.96 3ij6B1 GLU 109 H 0.01 0.08 -0.03 -0.55 8.60 8.11 3ij6B1 GLU 109 HA 0.00 0.13 0.45 -0.75 4.29 4.11 3ij6B1 GLU 109 HB2 0.01 0.00 0.12 -0.04 2.09 2.17 3ij6B1 GLU 109 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 3ij6B1 GLU 109 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 3ij6B1 GLU 109 HG3 0.00 0.05 0.04 -0.04 2.34 2.38 3ij6B1 SER 110 H 0.01 0.06 -0.25 -0.55 8.46 7.73 3ij6B1 SER 110 HA 0.00 0.07 0.37 -0.75 4.49 4.18 3ij6B1 SER 110 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 3ij6B1 SER 110 HB3 0.01 0.12 0.16 -0.04 3.93 4.17 3ij6B1 ALA 111 H 0.01 0.56 -0.04 -0.55 8.40 8.37 3ij6B1 ALA 111 HA -0.01 0.01 0.51 -0.75 4.34 4.09 3ij6B1 ALA 111 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.36 3ij6B1 CYS 112 H -0.00 0.58 -0.10 -0.55 8.50 8.43 3ij6B1 CYS 112 HA -0.01 0.06 0.55 -0.75 4.58 4.41 3ij6B1 CYS 112 HB2 -0.00 0.13 0.19 -0.04 2.97 3.25 3ij6B1 CYS 112 HB3 -0.01 -0.01 -0.02 -0.04 2.97 2.89 3ij6B1 LYS 113 H -0.01 0.38 -0.14 -0.55 8.42 8.10 3ij6B1 LYS 113 HA -0.01 0.04 0.46 -0.75 4.32 4.05 3ij6B1 LYS 113 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 3ij6B1 LYS 113 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 3ij6B1 LYS 113 HG2 -0.00 0.20 0.07 -0.04 1.46 1.69 3ij6B1 LYS 113 HG3 -0.00 -0.11 -0.03 -0.04 1.46 1.28 3ij6B1 LYS 113 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 3ij6B1 LYS 113 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3ij6B1 LYS 113 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3ij6B1 LYS 113 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 3ij6B1 VAL 114 H -0.01 0.41 -0.16 -0.55 8.24 7.92 3ij6B1 VAL 114 HA -0.03 0.01 0.44 -0.75 4.13 3.80 3ij6B1 VAL 114 HB -0.03 0.14 0.15 -0.04 2.12 2.35 3ij6B1 VAL 114 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3ij6B1 VAL 114 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 3ij6B1 ILE 115 H -0.02 0.38 -0.18 -0.55 8.25 7.87 3ij6B1 ILE 115 HA -0.03 0.05 0.31 -0.75 4.18 3.76 3ij6B1 ILE 115 HB -0.02 0.12 0.11 -0.04 1.89 2.05 3ij6B1 ILE 115 HG12 -0.02 0.23 0.12 -0.04 1.49 1.78 3ij6B1 ILE 115 HG13 -0.03 -0.00 0.03 -0.04 1.21 1.16 3ij6B1 ILE 115 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.59 3ij6B1 ILE 115 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 3ij6B1 SER 116 H -0.02 0.38 -0.22 -0.55 8.46 8.06 3ij6B1 SER 116 HA -0.01 0.09 0.45 -0.75 4.49 4.27 3ij6B1 SER 116 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 3ij6B1 SER 116 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 3ij6B1 SER 117 H -0.02 0.42 -0.30 -0.55 8.46 8.02 3ij6B1 SER 117 HA -0.02 0.01 0.45 -0.75 4.49 4.18 3ij6B1 SER 117 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.88 3ij6B1 SER 117 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97 3ij6B1 ILE 118 H -0.03 0.36 -0.45 -0.55 8.25 7.59 3ij6B1 ILE 118 HA -0.04 -0.01 0.43 -0.75 4.18 3.81 3ij6B1 ILE 118 HB -0.03 0.19 0.06 -0.04 1.89 2.07 3ij6B1 ILE 118 HG12 -0.07 -0.11 -0.08 -0.04 1.49 1.18 3ij6B1 ILE 118 HG13 -0.05 0.19 -0.01 -0.04 1.21 1.30 3ij6B1 ILE 118 HG23 -0.05 0.03 -0.26 -0.04 0.93 0.61 3ij6B1 ILE 118 HD13 -0.06 -0.06 -0.26 -0.04 0.88 0.46 3ij6B1 LYS 119 H -0.01 0.22 -0.19 -0.55 8.42 7.88 3ij6B1 LYS 119 HA -0.01 0.17 0.52 -0.75 4.32 4.25 3ij6B1 LYS 119 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.84 3ij6B1 LYS 119 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 3ij6B1 LYS 119 HG2 0.00 0.10 0.02 -0.04 1.46 1.54 3ij6B1 LYS 119 HG3 -0.00 0.05 0.10 -0.04 1.46 1.56 3ij6B1 LYS 119 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 3ij6B1 LYS 119 HD3 0.01 -0.11 0.05 -0.04 1.68 1.59 3ij6B1 LYS 119 HE2 0.00 -0.09 0.06 -0.04 2.99 2.92 3ij6B1 LYS 119 HE3 0.03 0.33 0.09 -0.04 2.99 3.39 3ij6B1 ASP 120 H -0.02 0.20 -0.47 -0.55 8.40 7.56 3ij6B1 ASP 120 HA -0.01 0.09 0.55 -0.75 4.63 4.50 3ij6B1 ASP 120 HB2 -0.01 0.12 0.08 -0.04 2.71 2.85 3ij6B1 ASP 120 HB3 -0.01 -0.10 0.15 -0.04 2.70 2.69 3ij6B1 ASP 121 H -0.02 0.48 -0.49 -0.55 8.40 7.82 3ij6B1 ASP 121 HA -0.02 0.02 0.87 -0.75 4.63 4.74 3ij6B1 ASP 121 HB2 -0.03 0.04 -0.12 -0.04 2.71 2.56 3ij6B1 ASP 121 HB3 -0.03 0.10 0.15 -0.04 2.70 2.87 3ij6B1 GLU 122 H -0.01 0.10 0.12 -0.55 8.60 8.26 3ij6B1 GLU 122 HA -0.00 0.22 0.40 -0.75 4.29 4.15 3ij6B1 GLU 122 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 3ij6B1 GLU 122 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 3ij6B1 GLU 122 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.31 3ij6B1 GLU 122 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 3ij6B1 ASN 123 H -0.01 -0.05 -0.17 -0.55 8.53 7.75 3ij6B1 ASN 123 HA 0.00 0.19 0.44 -0.75 4.76 4.63 3ij6B1 ASN 123 HB2 -0.03 -0.08 0.07 -0.04 2.88 2.80 3ij6B1 ASN 123 HB3 -0.02 -0.02 0.11 -0.04 2.79 2.82 3ij6B1 ASN 123 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.97 3ij6B1 ASN 123 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 3ij6B1 LEU 124 H -0.05 0.16 -0.28 -0.55 8.37 7.65 3ij6B1 LEU 124 HA -0.13 0.05 0.81 -0.75 4.35 4.33 3ij6B1 LEU 124 HB2 -0.06 0.16 0.18 -0.04 1.64 1.88 3ij6B1 LEU 124 HB3 -0.10 0.00 0.03 -0.04 1.64 1.53 3ij6B1 LEU 124 HG -0.07 -0.11 -0.05 -0.04 1.64 1.36 3ij6B1 LEU 124 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.76 3ij6B1 LEU 124 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.62 3ij6B1 VAL 125 H -0.22 0.60 0.46 -0.55 8.24 8.52 3ij6B1 VAL 125 HA -0.07 0.24 0.53 -0.75 4.13 4.08 3ij6B1 VAL 125 HB -0.14 -0.09 0.07 -0.04 2.12 1.92 3ij6B1 VAL 125 HG13 -0.13 -0.03 -0.20 -0.04 0.97 0.57 3ij6B1 VAL 125 HG23 0.04 0.04 -0.08 -0.04 0.95 0.90 3ij6B1 GLY 126 H -0.33 0.09 0.32 -0.55 8.43 7.97 3ij6B1 GLY 126 HA2 -0.04 0.19 0.38 -0.51 4.01 4.03 3ij6B1 GLY 126 HA3 -0.09 0.13 0.46 -0.51 4.01 4.00 3ij6B1 ALA 127 H 0.02 0.51 0.31 -0.55 8.40 8.70 3ij6B1 ALA 127 HA -0.14 0.13 0.87 -0.75 4.34 4.45 3ij6B1 ALA 127 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 3ij6B1 GLN 128 H -0.08 0.60 0.25 -0.55 8.47 8.69 3ij6B1 GLN 128 HA -0.01 0.27 1.04 -0.75 4.36 4.92 3ij6B1 GLN 128 HB2 -0.19 -0.02 -0.05 -0.04 2.15 1.85 3ij6B1 GLN 128 HB3 -0.09 -0.09 0.10 -0.04 2.02 1.90 3ij6B1 GLN 128 HG2 -0.67 -0.08 -0.25 -0.04 2.40 1.36 3ij6B1 GLN 128 HG3 -0.19 0.14 -0.01 -0.04 2.39 2.29 3ij6B1 GLN 128 HE21 0.01 0.50 -0.00 -0.04 6.97 7.43 3ij6B1 GLN 128 HE22 -0.00 -0.11 -0.04 -0.04 7.69 7.49 3ij6B1 ILE 129 H -0.02 0.78 0.35 -0.55 8.25 8.81 3ij6B1 ILE 129 HA 0.22 0.08 0.84 -0.75 4.18 4.57 3ij6B1 ILE 129 HB 0.14 0.00 0.04 -0.04 1.89 2.04 3ij6B1 ILE 129 HG12 0.06 0.11 -0.18 -0.04 1.49 1.43 3ij6B1 ILE 129 HG13 0.03 -0.13 -0.17 -0.04 1.21 0.90 3ij6B1 ILE 129 HG23 0.04 0.00 -0.19 -0.04 0.93 0.75 3ij6B1 ILE 129 HD13 0.08 0.01 -0.18 -0.04 0.88 0.75 3ij6B1 PHE 130 H 0.22 0.14 0.10 -0.55 8.34 8.24 3ij6B1 PHE 130 HA -0.07 0.34 1.00 -0.75 4.62 5.14 3ij6B1 PHE 130 HB2 -0.85 -0.01 -0.02 -0.04 3.15 2.23 3ij6B1 PHE 130 HB3 -0.26 -0.09 0.06 -0.04 3.06 2.74 3ij6B1 PHE 130 HD2 0.08 -0.00 -0.23 -0.04 7.28 7.09 3ij6B1 PHE 130 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 3ij6B1 PHE 130 HZ -0.09 0.08 -0.19 -0.04 7.32 7.08 3ij6B1 THR 131 H 0.04 0.30 0.23 -0.55 8.28 8.30 3ij6B1 THR 131 HA 0.00 0.09 0.38 -0.75 4.39 4.11 3ij6B1 THR 131 HB 0.00 0.06 0.02 -0.04 4.32 4.37 3ij6B1 THR 131 HG23 -0.03 0.06 -0.22 -0.04 1.22 0.99 3ij6B1 ARG 132 H -0.04 0.11 -0.09 -0.55 8.46 7.89 3ij6B1 ARG 132 HA 0.00 0.19 0.64 -0.75 4.34 4.42 3ij6B1 ARG 132 HB2 0.02 -0.06 -0.07 -0.04 1.90 1.76 3ij6B1 ARG 132 HB3 0.05 0.00 -0.19 -0.04 1.80 1.62 3ij6B1 ARG 132 HG2 0.05 0.05 -0.18 -0.04 1.67 1.55 3ij6B1 ARG 132 HG3 0.04 -0.08 -0.42 -0.04 1.67 1.17 3ij6B1 ARG 132 HD2 0.06 -0.00 -0.13 -0.04 3.22 3.10 3ij6B1 ARG 132 HD3 0.07 -0.06 -0.13 -0.04 3.22 3.06 3ij6B1 HIS 133 H 0.03 0.50 -0.02 -0.55 8.41 8.37 3ij6B1 HIS 133 HA -0.07 0.12 0.85 -0.75 4.63 4.78 3ij6B1 HIS 133 HB2 -1.04 0.07 0.00 -0.04 3.26 2.26 3ij6B1 HIS 133 HB3 -0.26 -0.04 -0.09 -0.04 3.20 2.77 3ij6B1 HIS 133 HD2 -0.48 0.10 -0.10 -0.04 6.97 6.44 3ij6B1 HIS 133 HE1 0.38 0.10 0.00 -0.04 7.75 8.18 3ij6B1 LEU 134 H 0.07 0.17 0.02 -0.55 8.37 8.08 3ij6B1 LEU 134 HA 0.06 0.07 0.27 -0.75 4.35 3.99 3ij6B1 LEU 134 HB2 0.21 0.14 0.03 -0.04 1.64 1.98 3ij6B1 LEU 134 HB3 0.10 0.06 0.13 -0.04 1.64 1.88 3ij6B1 LEU 134 HG 0.13 -0.16 -0.25 -0.04 1.64 1.32 3ij6B1 LEU 134 HD13 0.24 -0.01 -0.31 -0.04 0.93 0.82 3ij6B1 LEU 134 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.88 3ij6B1 GLY 135 H 0.07 0.03 -0.31 -0.55 8.43 7.67 3ij6B1 GLY 135 HA2 0.06 -0.06 0.19 -0.51 4.01 3.70 3ij6B1 GLY 135 HA3 0.06 0.12 0.41 -0.51 4.01 4.09 3ij6B1 LYS 136 H 0.18 0.36 -0.47 -0.55 8.42 7.94 3ij6B1 LYS 136 HA 0.12 0.16 0.85 -0.75 4.32 4.70 3ij6B1 LYS 136 HB2 0.40 0.15 0.02 -0.04 1.87 2.40 3ij6B1 LYS 136 HB3 0.20 -0.05 0.07 -0.04 1.79 1.98 3ij6B1 LYS 136 HG2 0.07 0.01 -0.02 -0.04 1.46 1.47 3ij6B1 LYS 136 HG3 0.11 0.10 -0.19 -0.04 1.46 1.43 3ij6B1 LYS 136 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3ij6B1 LYS 136 HD3 -0.06 -0.10 0.01 -0.04 1.68 1.49 3ij6B1 LYS 136 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.86 3ij6B1 LYS 136 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 3ij6B1 SER 137 H 0.13 0.12 0.14 -0.55 8.46 8.30 3ij6B1 SER 137 HA 0.10 0.19 0.62 -0.75 4.49 4.65 3ij6B1 SER 137 HB2 0.08 0.07 0.11 -0.04 3.95 4.17 3ij6B1 SER 137 HB3 0.11 -0.04 0.08 -0.04 3.93 4.03 3ij6B1 ILE 138 H 0.09 0.62 0.27 -0.55 8.25 8.68 3ij6B1 ILE 138 HA 0.16 0.02 0.46 -0.75 4.18 4.07 3ij6B1 ILE 138 HB 0.05 0.25 0.11 -0.04 1.89 2.26 3ij6B1 ILE 138 HG12 0.08 0.01 -0.10 -0.04 1.49 1.44 3ij6B1 ILE 138 HG13 0.10 0.01 -0.13 -0.04 1.21 1.15 3ij6B1 ILE 138 HG23 0.07 0.01 0.00 -0.04 0.93 0.97 3ij6B1 ILE 138 HD13 0.11 -0.02 0.02 -0.04 0.88 0.96 3ij6B1 ALA 139 H 0.13 -0.01 -0.33 -0.55 8.40 7.64 3ij6B1 ALA 139 HA 0.10 0.18 0.33 -0.75 4.34 4.20 3ij6B1 ALA 139 HB3 0.07 0.02 -0.19 -0.04 1.41 1.27 3ij6B1 ASP 140 H 0.21 0.29 -0.53 -0.55 8.40 7.82 3ij6B1 ASP 140 HA 0.03 0.03 0.45 -0.75 4.63 4.39 3ij6B1 ASP 140 HB2 0.14 0.03 0.13 -0.04 2.71 2.96 3ij6B1 ASP 140 HB3 -0.07 -0.01 0.00 -0.04 2.70 2.58 3ij6B1 LYS 141 H -0.03 0.14 0.18 -0.55 8.42 8.16 3ij6B1 LYS 141 HA -0.01 0.15 0.44 -0.75 4.32 4.14 3ij6B1 LYS 141 HB2 -0.03 0.04 0.08 -0.04 1.87 1.91 3ij6B1 LYS 141 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 3ij6B1 LYS 141 HG2 -0.04 -0.03 0.12 -0.04 1.46 1.47 3ij6B1 LYS 141 HG3 -0.08 -0.03 -0.04 -0.04 1.46 1.27 3ij6B1 LYS 141 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 3ij6B1 LYS 141 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 3ij6B1 LYS 141 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 3ij6B1 LYS 141 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3ij6B1 GLU 142 H -0.25 0.03 -0.29 -0.55 8.60 7.55 3ij6B1 GLU 142 HA -0.22 0.05 0.40 -0.75 4.29 3.77 3ij6B1 GLU 142 HB2 -0.39 -0.03 0.07 -0.04 2.09 1.69 3ij6B1 GLU 142 HB3 -1.32 0.04 -0.03 -0.04 1.99 0.64 3ij6B1 GLU 142 HG2 -0.58 0.05 -0.10 -0.04 2.34 1.66 3ij6B1 GLU 142 HG3 -0.24 -0.03 0.07 -0.04 2.34 2.09 3ij6B1 PHE 143 H -0.24 0.45 -0.36 -0.55 8.34 7.63 3ij6B1 PHE 143 HA -0.01 0.10 0.70 -0.75 4.62 4.65 3ij6B1 PHE 143 HB2 0.04 0.31 0.00 -0.04 3.15 3.46 3ij6B1 PHE 143 HB3 0.00 -0.08 0.09 -0.04 3.06 3.03 3ij6B1 PHE 143 HD2 0.02 0.11 -0.07 -0.04 7.28 7.31 3ij6B1 PHE 143 HE2 0.06 0.08 -0.14 -0.04 7.38 7.33 3ij6B1 PHE 143 HZ 0.09 0.15 -0.09 -0.04 7.32 7.43 3ij6B1 ARG 144 H 0.02 0.25 -0.20 -0.55 8.46 7.98 3ij6B1 ARG 144 HA 0.05 0.05 0.41 -0.75 4.34 4.10 3ij6B1 ARG 144 HB2 0.04 0.06 0.07 -0.04 1.90 2.02 3ij6B1 ARG 144 HB3 0.02 0.08 0.09 -0.04 1.80 1.95 3ij6B1 ARG 144 HG2 0.06 0.03 -0.02 -0.04 1.67 1.70 3ij6B1 ARG 144 HG3 0.08 -0.05 -0.12 -0.04 1.67 1.54 3ij6B1 ARG 144 HD2 0.13 0.06 -0.03 -0.04 3.22 3.33 3ij6B1 ARG 144 HD3 0.04 -0.11 0.04 -0.04 3.22 3.15 3ij6B1 PRO 145 HA -0.01 0.09 0.49 -0.51 4.44 4.49 3ij6B1 PRO 145 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.21 3ij6B1 PRO 145 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 3ij6B1 PRO 145 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 3ij6B1 PRO 145 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 3ij6B1 PRO 145 HD2 0.01 0.15 -0.23 -0.04 3.68 3.56 3ij6B1 PRO 145 HD3 -0.00 0.23 0.05 -0.04 3.65 3.89 3ij6B1 VAL 146 H 0.03 0.27 -0.35 -0.55 8.24 7.64 3ij6B1 VAL 146 HA -0.02 0.03 0.34 -0.75 4.13 3.73 3ij6B1 VAL 146 HB 0.05 0.20 0.10 -0.04 2.12 2.43 3ij6B1 VAL 146 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.75 3ij6B1 VAL 146 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 3ij6B1 LEU 147 H -0.01 0.37 -0.08 -0.55 8.37 8.11 3ij6B1 LEU 147 HA -0.08 0.06 0.43 -0.75 4.35 4.01 3ij6B1 LEU 147 HB2 -0.07 0.09 0.08 -0.04 1.64 1.70 3ij6B1 LEU 147 HB3 -0.10 0.01 -0.01 -0.04 1.64 1.50 3ij6B1 LEU 147 HG 0.05 0.13 -0.02 -0.04 1.64 1.75 3ij6B1 LEU 147 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 3ij6B1 LEU 147 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.74 3ij6B1 ALA 148 H -0.16 0.57 -0.17 -0.55 8.40 8.10 3ij6B1 ALA 148 HA -0.98 0.05 0.42 -0.75 4.34 3.08 3ij6B1 ALA 148 HB3 -0.14 0.01 0.08 -0.04 1.41 1.32 3ij6B1 GLN 149 H -0.12 0.54 -0.15 -0.55 8.47 8.20 3ij6B1 GLN 149 HA -0.08 0.00 0.46 -0.75 4.36 3.99 3ij6B1 GLN 149 HB2 -0.05 0.05 0.15 -0.04 2.15 2.27 3ij6B1 GLN 149 HB3 -0.05 0.09 0.14 -0.04 2.02 2.16 3ij6B1 GLN 149 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 3ij6B1 GLN 149 HG3 -0.03 0.02 -0.07 -0.04 2.39 2.27 3ij6B1 GLN 149 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3ij6B1 GLN 149 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 3ij6B1 ALA 150 H -0.11 0.42 -0.19 -0.55 8.40 7.97 3ij6B1 ALA 150 HA -0.05 -0.01 0.38 -0.75 4.34 3.91 3ij6B1 ALA 150 HB3 -0.05 0.09 0.07 -0.04 1.41 1.48 3ij6B1 ALA 151 H -0.24 0.36 -0.24 -0.55 8.40 7.73 3ij6B1 ALA 151 HA -0.15 0.09 0.49 -0.75 4.34 4.01 3ij6B1 ALA 151 HB3 -0.31 0.01 0.08 -0.04 1.41 1.15 3ij6B1 LYS 152 H -0.18 0.56 -0.05 -0.55 8.42 8.20 3ij6B1 LYS 152 HA -0.07 -0.01 0.40 -0.75 4.32 3.89 3ij6B1 LYS 152 HB2 -0.05 0.03 0.15 -0.04 1.87 1.96 3ij6B1 LYS 152 HB3 -0.05 0.07 0.19 -0.04 1.79 1.95 3ij6B1 LYS 152 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 3ij6B1 LYS 152 HG3 0.02 -0.02 0.05 -0.04 1.46 1.46 3ij6B1 LYS 152 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 3ij6B1 LYS 152 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3ij6B1 LYS 152 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 3ij6B1 LYS 152 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 3ij6B1 LEU 153 H -0.06 0.56 -0.12 -0.55 8.37 8.20 3ij6B1 LEU 153 HA 0.10 0.09 0.59 -0.75 4.35 4.38 3ij6B1 LEU 153 HB2 -0.01 0.05 0.01 -0.04 1.64 1.65 3ij6B1 LEU 153 HB3 0.03 -0.00 0.10 -0.04 1.64 1.72 3ij6B1 LEU 153 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 3ij6B1 LEU 153 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 3ij6B1 LEU 153 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 3ij6B1 HIS 154 H -0.18 0.23 -0.59 -0.55 8.41 7.33 3ij6B1 HIS 154 HA -0.01 0.06 0.29 -0.75 4.63 4.22 3ij6B1 HIS 154 HB2 -0.01 0.04 0.09 -0.04 3.26 3.34 3ij6B1 HIS 154 HB3 -0.01 0.09 0.22 -0.04 3.20 3.46 3ij6B1 HIS 154 HD2 0.00 -0.04 -0.23 -0.04 6.97 6.65 3ij6B1 HIS 154 HE1 0.02 -0.13 -0.00 -0.04 7.75 7.60 3ij6B1 VAL 155 H -0.00 0.19 -0.09 -0.55 8.24 7.79 3ij6B1 VAL 155 HA 0.03 0.28 0.79 -0.75 4.13 4.47 3ij6B1 VAL 155 HB -0.01 -0.18 0.11 -0.04 2.12 2.00 3ij6B1 VAL 155 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 3ij6B1 VAL 155 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 3ij6B1 PRO 156 HA 0.00 0.20 0.71 -0.51 4.44 4.85 3ij6B1 PRO 156 HB2 0.06 -0.15 -0.11 -0.04 2.28 2.03 3ij6B1 PRO 156 HB3 -0.11 0.14 0.05 -0.04 2.02 2.06 3ij6B1 PRO 156 HG2 0.32 -0.02 0.19 -0.04 2.03 2.48 3ij6B1 PRO 156 HG3 0.04 0.12 0.01 -0.04 2.03 2.15 3ij6B1 PRO 156 HD2 0.05 0.05 0.35 -0.04 3.68 4.09 3ij6B1 PRO 156 HD3 0.02 0.46 0.28 -0.04 3.65 4.37 3ij6B1 LEU 157 H 0.04 0.72 0.42 -0.55 8.37 9.00 3ij6B1 LEU 157 HA 0.22 0.20 1.06 -0.75 4.35 5.07 3ij6B1 LEU 157 HB2 0.07 -0.06 0.10 -0.04 1.64 1.71 3ij6B1 LEU 157 HB3 0.08 -0.08 -0.03 -0.04 1.64 1.57 3ij6B1 LEU 157 HG 0.03 0.23 -0.14 -0.04 1.64 1.72 3ij6B1 LEU 157 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 3ij6B1 LEU 157 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.70 3ij6B1 TRP 158 H 0.41 0.63 0.32 -0.55 7.97 8.79 3ij6B1 TRP 158 HA -0.12 0.19 0.84 -0.75 4.62 4.78 3ij6B1 TRP 158 HB2 -0.28 0.00 0.08 -0.04 3.23 2.99 3ij6B1 TRP 158 HB3 -0.44 -0.07 -0.06 -0.04 3.23 2.62 3ij6B1 TRP 158 HD1 -2.55 -0.14 -0.05 -0.04 7.22 4.44 3ij6B1 TRP 158 HE1 -0.53 0.91 0.18 -0.04 10.20 10.72 3ij6B1 TRP 158 HE3 -0.16 -0.10 -0.42 -0.04 7.59 6.86 3ij6B1 TRP 158 HZ2 -0.01 -0.02 -0.10 -0.04 7.44 7.28 3ij6B1 TRP 158 HZ3 -0.14 0.22 -0.24 -0.04 7.13 6.93 3ij6B1 TRP 158 HH2 -0.09 0.10 -0.18 -0.04 7.19 6.98 3ij6B1 MET 159 H 0.08 0.86 0.28 -0.55 8.47 9.14 3ij6B1 MET 159 HA 0.00 0.26 1.01 -0.75 4.52 5.04 3ij6B1 MET 159 HB2 0.08 0.04 -0.17 -0.04 2.15 2.06 3ij6B1 MET 159 HB3 0.03 -0.07 -0.01 -0.04 2.03 1.95 3ij6B1 MET 159 HG2 -0.03 -0.07 -0.39 -0.04 2.63 2.10 3ij6B1 MET 159 HG3 -0.00 0.01 -0.34 -0.04 2.56 2.18 3ij6B1 MET 159 HE3 -0.05 -0.03 -0.12 -0.04 2.10 1.87 3ij6B1 HIS 160 H -0.19 0.64 0.33 -0.55 8.41 8.64 3ij6B1 HIS 160 HA -0.25 0.14 0.91 -0.75 4.63 4.68 3ij6B1 HIS 160 HB2 -0.30 0.04 -0.11 -0.04 3.26 2.86 3ij6B1 HIS 160 HB3 -0.84 -0.04 0.03 -0.04 3.20 2.30 3ij6B1 HIS 160 HD2 -0.00 0.07 -0.07 -0.04 6.97 6.92 3ij6B1 HIS 160 HE1 -0.39 -0.05 -0.01 -0.04 7.75 7.26 3ij6B1 PRO 161 HA -0.14 0.00 0.76 -0.51 4.44 4.55 3ij6B1 PRO 161 HB2 -0.49 -0.07 -0.03 -0.04 2.28 1.64 3ij6B1 PRO 161 HB3 -0.14 0.16 0.12 -0.04 2.02 2.12 3ij6B1 PRO 161 HG2 -1.31 0.01 0.05 -0.04 2.03 0.74 3ij6B1 PRO 161 HG3 -0.31 0.04 -0.02 -0.04 2.03 1.69 3ij6B1 PRO 161 HD2 -1.67 0.10 0.23 -0.04 3.68 2.30 3ij6B1 PRO 161 HD3 -0.46 0.17 0.15 -0.04 3.65 3.48 3ij6B1 VAL 162 H 0.01 0.18 0.22 -0.55 8.24 8.10 3ij6B1 VAL 162 HA -0.01 0.13 0.45 -0.75 4.13 3.95 3ij6B1 VAL 162 HB 0.02 0.07 0.04 -0.04 2.12 2.21 3ij6B1 VAL 162 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 3ij6B1 VAL 162 HG23 0.10 0.06 0.08 -0.04 0.95 1.15 3ij6B1 PHE 163 H 0.42 0.15 0.05 -0.55 8.34 8.41 3ij6B1 PHE 163 HA 0.23 -0.00 0.49 -0.75 4.62 4.58 3ij6B1 PHE 163 HB2 0.16 0.03 0.05 -0.04 3.15 3.35 3ij6B1 PHE 163 HB3 0.06 0.09 -0.13 -0.04 3.06 3.04 3ij6B1 PHE 163 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 3ij6B1 PHE 163 HE2 -0.44 0.07 -0.07 -0.04 7.38 6.91 3ij6B1 PHE 163 HZ -0.95 -0.04 -0.29 -0.04 7.32 6.00 3ij6B1 ASP 164 H 0.26 0.16 0.12 -0.55 8.40 8.39 3ij6B1 ASP 164 HA 0.12 0.10 0.73 -0.75 4.63 4.84 3ij6B1 ASP 164 HB2 0.11 0.06 0.06 -0.04 2.71 2.90 3ij6B1 ASP 164 HB3 0.13 0.01 0.17 -0.04 2.70 2.97 3ij6B1 ALA 165 H 0.09 0.21 0.01 -0.55 8.40 8.16 3ij6B1 ALA 165 HA 0.03 0.12 0.30 -0.75 4.34 4.04 3ij6B1 ALA 165 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3ij6B1 ARG 166 H 0.05 -0.02 -0.30 -0.55 8.46 7.65 3ij6B1 ARG 166 HA 0.02 0.09 0.40 -0.75 4.34 4.11 3ij6B1 ARG 166 HB2 0.05 -0.03 -0.07 -0.04 1.90 1.81 3ij6B1 ARG 166 HB3 0.03 0.04 0.02 -0.04 1.80 1.86 3ij6B1 ARG 166 HG2 0.03 0.04 0.01 -0.04 1.67 1.71 3ij6B1 ARG 166 HG3 0.04 -0.11 0.01 -0.04 1.67 1.57 3ij6B1 ARG 166 HD2 0.04 0.02 -0.00 -0.04 3.22 3.23 3ij6B1 ARG 166 HD3 0.04 0.07 0.02 -0.04 3.22 3.31 3ij6B1 LYS 167 H 0.05 0.32 -0.44 -0.55 8.42 7.81 3ij6B1 LYS 167 HA 0.04 0.17 0.70 -0.75 4.32 4.48 3ij6B1 LYS 167 HB2 0.09 0.01 0.11 -0.04 1.87 2.05 3ij6B1 LYS 167 HB3 0.08 0.08 -0.01 -0.04 1.79 1.90 3ij6B1 LYS 167 HG2 0.09 0.06 -0.10 -0.04 1.46 1.47 3ij6B1 LYS 167 HG3 0.09 -0.13 -0.09 -0.04 1.46 1.30 3ij6B1 LYS 167 HD2 0.20 -0.09 0.00 -0.04 1.69 1.77 3ij6B1 LYS 167 HD3 0.25 0.05 -0.02 -0.04 1.68 1.91 3ij6B1 LYS 167 HE2 0.32 0.02 -0.04 -0.04 2.99 3.25 3ij6B1 LYS 167 HE3 0.13 0.03 -0.05 -0.04 2.99 3.05 3ij6B1 PRO 168 HA -0.03 0.07 0.51 -0.51 4.44 4.48 3ij6B1 PRO 168 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.21 3ij6B1 PRO 168 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 3ij6B1 PRO 168 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3ij6B1 PRO 168 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 3ij6B1 PRO 168 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 3ij6B1 PRO 168 HD3 0.01 0.28 0.33 -0.04 3.65 4.24 3ij6B1 ASP 169 H -0.06 0.13 0.16 -0.55 8.40 8.09 3ij6B1 ASP 169 HA -0.08 0.04 0.31 -0.75 4.63 4.16 3ij6B1 ASP 169 HB2 -0.03 0.10 0.04 -0.04 2.71 2.77 3ij6B1 ASP 169 HB3 -0.04 -0.03 0.13 -0.04 2.70 2.72 3ij6B1 ASN 170 H -0.13 0.14 -0.21 -0.55 8.53 7.79 3ij6B1 ASN 170 HA -0.09 -0.01 0.55 -0.75 4.76 4.46 3ij6B1 ASN 170 HB2 -0.43 0.02 0.05 -0.04 2.88 2.48 3ij6B1 ASN 170 HB3 -0.81 -0.10 -0.02 -0.04 2.79 1.82 3ij6B1 ASN 170 HD21 0.05 0.61 -0.03 -0.04 7.03 7.61 3ij6B1 ASN 170 HD22 -0.12 -0.11 -0.12 -0.04 7.74 7.35 3ij6B1 ASN 171 H -0.09 0.10 0.30 -0.55 8.53 8.30 3ij6B1 ASN 171 HA -0.27 0.22 0.69 -0.75 4.76 4.65 3ij6B1 ASN 171 HB2 -0.12 -0.08 0.14 -0.04 2.88 2.77 3ij6B1 ASN 171 HB3 -0.12 0.25 -0.16 -0.04 2.79 2.72 3ij6B1 ASN 171 HD21 0.06 -0.02 0.04 -0.04 7.03 7.07 3ij6B1 ASN 171 HD22 -0.04 0.46 -0.05 -0.04 7.74 8.07 3ij6B1 LEU 172 H -0.16 0.26 0.16 -0.55 8.37 8.09 3ij6B1 LEU 172 HA -0.43 0.07 0.35 -0.75 4.35 3.59 3ij6B1 LEU 172 HB2 -0.12 0.03 0.06 -0.04 1.64 1.57 3ij6B1 LEU 172 HB3 -0.14 0.06 0.09 -0.04 1.64 1.61 3ij6B1 LEU 172 HG -0.11 -0.03 0.06 -0.04 1.64 1.52 3ij6B1 LEU 172 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 3ij6B1 LEU 172 HD23 -0.19 0.00 -0.02 -0.04 0.89 0.64 3ij6B1 VAL 173 H -0.19 -0.00 -0.23 -0.55 8.24 7.26 3ij6B1 VAL 173 HA -0.32 0.20 0.56 -0.75 4.13 3.81 3ij6B1 VAL 173 HB -0.49 -0.04 0.08 -0.04 2.12 1.62 3ij6B1 VAL 173 HG13 -1.04 0.03 -0.05 -0.04 0.97 -0.13 3ij6B1 VAL 173 HG23 -0.21 0.00 0.02 -0.04 0.95 0.72 3ij6B1 PHE 174 H -0.06 -0.03 -0.02 -0.55 8.34 7.68 3ij6B1 PHE 174 HA 0.00 0.31 0.98 -0.75 4.62 5.15 3ij6B1 PHE 174 HB2 -0.03 0.02 -0.02 -0.04 3.15 3.09 3ij6B1 PHE 174 HB3 -0.01 0.01 -0.01 -0.04 3.06 3.01 3ij6B1 PHE 174 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.17 3ij6B1 PHE 174 HE2 -0.04 0.03 -0.05 -0.04 7.38 7.28 3ij6B1 PHE 174 HZ -0.04 0.03 -0.04 -0.04 7.32 7.22 3ij6B1 SER 175 H 0.08 0.20 0.14 -0.55 8.46 8.35 3ij6B1 SER 175 HA 0.23 0.13 0.38 -0.75 4.49 4.48 3ij6B1 SER 175 HB2 0.27 0.08 0.21 -0.04 3.95 4.47 3ij6B1 SER 175 HB3 0.23 0.07 0.13 -0.04 3.93 4.32 3ij6B1 TRP 176 H 0.06 0.24 -0.10 -0.55 7.97 7.62 3ij6B1 TRP 176 HA -0.04 0.07 0.29 -0.75 4.62 4.18 3ij6B1 TRP 176 HB2 -0.11 0.08 -0.03 -0.04 3.23 3.13 3ij6B1 TRP 176 HB3 -0.10 0.06 -0.09 -0.04 3.23 3.06 3ij6B1 TRP 176 HD1 -0.32 0.02 -0.48 -0.04 7.22 6.40 3ij6B1 TRP 176 HE1 -1.08 -0.25 -0.12 -0.04 10.20 8.71 3ij6B1 TRP 176 HE3 -0.17 0.06 -0.03 -0.04 7.59 7.41 3ij6B1 TRP 176 HZ2 -0.33 0.01 -0.02 -0.04 7.44 7.06 3ij6B1 TRP 176 HZ3 -0.18 0.03 -0.00 -0.04 7.13 6.93 3ij6B1 TRP 176 HH2 -0.17 0.00 -0.01 -0.04 7.19 6.97 3ij6B1 GLU 177 H 0.23 0.20 -0.48 -0.55 8.60 8.00 3ij6B1 GLU 177 HA 0.15 0.00 0.44 -0.75 4.29 4.13 3ij6B1 GLU 177 HB2 0.19 0.09 -0.03 -0.04 2.09 2.30 3ij6B1 GLU 177 HB3 0.12 0.00 0.04 -0.04 1.99 2.11 3ij6B1 GLU 177 HG2 0.14 0.00 -0.04 -0.04 2.34 2.41 3ij6B1 GLU 177 HG3 0.10 0.10 0.04 -0.04 2.34 2.53 3ij6B1 TYR 178 H 0.29 0.45 -0.07 -0.55 8.29 8.41 3ij6B1 TYR 178 HA 0.06 0.07 0.56 -0.75 4.56 4.49 3ij6B1 TYR 178 HB2 0.06 0.04 0.12 -0.04 3.06 3.23 3ij6B1 TYR 178 HB3 0.09 0.14 0.22 -0.04 2.98 3.39 3ij6B1 TYR 178 HD2 0.03 -0.01 0.03 -0.04 7.15 7.16 3ij6B1 TYR 178 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 3ij6B1 GLU 179 H 0.18 0.50 -0.13 -0.55 8.60 8.61 3ij6B1 GLU 179 HA -0.12 0.02 0.37 -0.75 4.29 3.81 3ij6B1 GLU 179 HB2 0.16 0.08 0.16 -0.04 2.09 2.45 3ij6B1 GLU 179 HB3 0.07 -0.06 0.06 -0.04 1.99 2.02 3ij6B1 GLU 179 HG2 0.22 0.15 0.02 -0.04 2.34 2.69 3ij6B1 GLU 179 HG3 0.24 0.15 0.08 -0.04 2.34 2.76 3ij6B1 LEU 180 H 0.06 0.39 -0.20 -0.55 8.37 8.07 3ij6B1 LEU 180 HA -0.02 0.02 0.39 -0.75 4.35 3.98 3ij6B1 LEU 180 HB2 0.05 0.02 0.12 -0.04 1.64 1.80 3ij6B1 LEU 180 HB3 -0.01 0.05 -0.09 -0.04 1.64 1.55 3ij6B1 LEU 180 HG -0.02 0.03 0.03 -0.04 1.64 1.65 3ij6B1 LEU 180 HD13 0.04 0.02 -0.10 -0.04 0.93 0.85 3ij6B1 LEU 180 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.62 3ij6B1 SER 181 H 0.02 0.38 -0.29 -0.55 8.46 8.02 3ij6B1 SER 181 HA 0.06 0.08 0.42 -0.75 4.49 4.30 3ij6B1 SER 181 HB2 0.06 0.11 0.21 -0.04 3.95 4.29 3ij6B1 SER 181 HB3 0.09 0.00 0.03 -0.04 3.93 4.01 3ij6B1 GLN 182 H -0.17 0.69 0.03 -0.55 8.47 8.47 3ij6B1 GLN 182 HA -0.05 0.02 0.47 -0.75 4.36 4.05 3ij6B1 GLN 182 HB2 -0.19 0.09 0.14 -0.04 2.15 2.15 3ij6B1 GLN 182 HB3 -0.12 -0.05 -0.02 -0.04 2.02 1.78 3ij6B1 GLN 182 HG2 -0.89 0.17 0.06 -0.04 2.40 1.70 3ij6B1 GLN 182 HG3 -0.73 -0.07 -0.06 -0.04 2.39 1.49 3ij6B1 GLN 182 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 3ij6B1 GLN 182 HE22 -0.11 -0.02 -0.03 -0.04 7.69 7.49 3ij6B1 ALA 183 H -0.03 0.48 -0.29 -0.55 8.40 8.01 3ij6B1 ALA 183 HA 0.03 -0.06 0.40 -0.75 4.34 3.96 3ij6B1 ALA 183 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 3ij6B1 MET 184 H -0.02 0.50 -0.09 -0.55 8.47 8.31 3ij6B1 MET 184 HA 0.04 0.04 0.44 -0.75 4.52 4.29 3ij6B1 MET 184 HB2 0.05 0.07 0.17 -0.04 2.15 2.40 3ij6B1 MET 184 HB3 -0.22 0.02 0.02 -0.04 2.03 1.81 3ij6B1 MET 184 HG2 -1.03 -0.02 0.01 -0.04 2.63 1.55 3ij6B1 MET 184 HG3 -0.26 0.16 0.07 -0.04 2.56 2.49 3ij6B1 MET 184 HE3 0.01 0.00 -0.13 -0.04 2.10 1.94 3ij6B1 LEU 185 H 0.15 0.57 -0.15 -0.55 8.37 8.39 3ij6B1 LEU 185 HA 0.27 0.03 0.39 -0.75 4.35 4.29 3ij6B1 LEU 185 HB2 0.34 0.02 0.09 -0.04 1.64 2.05 3ij6B1 LEU 185 HB3 0.14 0.10 0.17 -0.04 1.64 2.01 3ij6B1 LEU 185 HG 0.14 -0.02 -0.22 -0.04 1.64 1.51 3ij6B1 LEU 185 HD13 0.30 -0.01 0.00 -0.04 0.93 1.18 3ij6B1 LEU 185 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3ij6B1 GLN 186 H 0.07 0.64 -0.06 -0.55 8.47 8.57 3ij6B1 GLN 186 HA 0.07 0.01 0.42 -0.75 4.36 4.10 3ij6B1 GLN 186 HB2 0.05 0.11 0.18 -0.04 2.15 2.45 3ij6B1 GLN 186 HB3 0.06 -0.12 -0.01 -0.04 2.02 1.91 3ij6B1 GLN 186 HG2 0.05 -0.04 0.01 -0.04 2.40 2.38 3ij6B1 GLN 186 HG3 0.05 0.02 0.02 -0.04 2.39 2.44 3ij6B1 GLN 186 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.82 3ij6B1 GLN 186 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3ij6B1 LEU 187 H 0.08 0.65 -0.13 -0.55 8.37 8.42 3ij6B1 LEU 187 HA 0.04 0.02 0.46 -0.75 4.35 4.11 3ij6B1 LEU 187 HB2 0.19 0.12 0.13 -0.04 1.64 2.04 3ij6B1 LEU 187 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 3ij6B1 LEU 187 HG 0.09 0.06 -0.01 -0.04 1.64 1.74 3ij6B1 LEU 187 HD13 0.18 -0.01 -0.16 -0.04 0.93 0.90 3ij6B1 LEU 187 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 3ij6B1 VAL 188 H 0.04 0.72 -0.06 -0.55 8.24 8.39 3ij6B1 VAL 188 HA 0.10 -0.07 0.38 -0.75 4.13 3.79 3ij6B1 VAL 188 HB -0.17 0.06 0.18 -0.04 2.12 2.14 3ij6B1 VAL 188 HG13 0.16 0.00 -0.11 -0.04 0.97 0.98 3ij6B1 VAL 188 HG23 -0.38 0.03 -0.08 -0.04 0.95 0.48 3ij6B1 GLN 189 H 0.10 0.72 -0.05 -0.55 8.47 8.68 3ij6B1 GLN 189 HA 0.12 0.01 0.38 -0.75 4.36 4.12 3ij6B1 GLN 189 HB2 0.00 -0.07 0.11 -0.04 2.15 2.15 3ij6B1 GLN 189 HB3 0.09 0.03 0.11 -0.04 2.02 2.21 3ij6B1 GLN 189 HG2 0.07 0.14 0.08 -0.04 2.40 2.65 3ij6B1 GLN 189 HG3 0.04 -0.04 -0.19 -0.04 2.39 2.16 3ij6B1 GLN 189 HE21 0.05 -0.05 -0.07 -0.04 6.97 6.86 3ij6B1 GLN 189 HE22 0.05 -0.00 -0.04 -0.04 7.69 7.65 3ij6B1 SER 190 H 0.07 0.37 -0.45 -0.55 8.46 7.90 3ij6B1 SER 190 HA 0.05 0.09 0.76 -0.75 4.49 4.64 3ij6B1 SER 190 HB2 0.04 -0.07 0.18 -0.04 3.95 4.06 3ij6B1 SER 190 HB3 0.04 -0.01 0.11 -0.04 3.93 4.03 3ij6B1 ASP 191 H 0.12 0.37 -0.45 -0.55 8.40 7.89 3ij6B1 ASP 191 HA 0.07 0.06 0.30 -0.75 4.63 4.30 3ij6B1 ASP 191 HB2 0.04 0.16 -0.27 -0.04 2.71 2.60 3ij6B1 ASP 191 HB3 0.01 -0.10 0.17 -0.04 2.70 2.74 3ij6B1 LEU 192 H -0.03 0.48 -0.09 -0.55 8.37 8.18 3ij6B1 LEU 192 HA -0.02 0.08 0.35 -0.75 4.35 4.01 3ij6B1 LEU 192 HB2 -0.12 0.04 0.02 -0.04 1.64 1.54 3ij6B1 LEU 192 HB3 -0.37 -0.03 -0.05 -0.04 1.64 1.15 3ij6B1 LEU 192 HG -0.54 0.08 -0.29 -0.04 1.64 0.84 3ij6B1 LEU 192 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3ij6B1 LEU 192 HD23 -0.52 -0.01 -0.14 -0.04 0.89 0.18 3ij6B1 PHE 193 H -0.08 0.12 -0.12 -0.55 8.34 7.71 3ij6B1 PHE 193 HA -0.02 0.28 0.25 -0.75 4.62 4.37 3ij6B1 PHE 193 HB2 -0.11 -0.07 0.00 -0.04 3.15 2.94 3ij6B1 PHE 193 HB3 -0.09 0.07 0.07 -0.04 3.06 3.07 3ij6B1 PHE 193 HD2 -0.14 0.04 -0.01 -0.04 7.28 7.13 3ij6B1 PHE 193 HE2 -0.66 0.11 -0.10 -0.04 7.38 6.69 3ij6B1 PHE 193 HZ -0.76 -0.06 -0.14 -0.04 7.32 6.31 3ij6B1 GLN 194 H -0.01 0.03 -0.65 -0.55 8.47 7.30 3ij6B1 GLN 194 HA -0.04 0.13 0.64 -0.75 4.36 4.33 3ij6B1 GLN 194 HB2 -0.04 0.09 0.09 -0.04 2.15 2.25 3ij6B1 GLN 194 HB3 -0.05 -0.01 -0.00 -0.04 2.02 1.91 3ij6B1 GLN 194 HG2 -0.15 -0.04 -0.07 -0.04 2.40 2.10 3ij6B1 GLN 194 HG3 -0.11 -0.03 -0.02 -0.04 2.39 2.18 3ij6B1 GLN 194 HE21 -0.14 0.04 -0.12 -0.04 6.97 6.71 3ij6B1 GLN 194 HE22 -0.20 -0.02 -0.22 -0.04 7.69 7.21 3ij6B1 ASP 195 H -0.13 0.44 -0.09 -0.55 8.40 8.08 3ij6B1 ASP 195 HA -0.29 0.05 0.56 -0.75 4.63 4.19 3ij6B1 ASP 195 HB2 -0.54 0.10 0.12 -0.04 2.71 2.34 3ij6B1 ASP 195 HB3 -0.87 -0.07 0.04 -0.04 2.70 1.76 3ij6B1 TYR 196 H -0.09 0.47 -0.10 -0.55 8.29 8.02 3ij6B1 TYR 196 HA -0.01 0.18 0.83 -0.75 4.56 4.81 3ij6B1 TYR 196 HB2 -0.08 0.03 0.16 -0.04 3.06 3.12 3ij6B1 TYR 196 HB3 -0.04 -0.04 0.08 -0.04 2.98 2.93 3ij6B1 TYR 196 HD2 -0.07 0.08 -0.01 -0.04 7.15 7.10 3ij6B1 TYR 196 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 3ij6B1 PRO 197 HA 0.21 0.07 0.54 -0.51 4.44 4.76 3ij6B1 PRO 197 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 3ij6B1 PRO 197 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 3ij6B1 PRO 197 HG2 0.04 -0.02 0.02 -0.04 2.03 2.02 3ij6B1 PRO 197 HG3 0.01 0.01 0.01 -0.04 2.03 2.01 3ij6B1 PRO 197 HD2 0.01 0.16 -0.13 -0.04 3.68 3.68 3ij6B1 PRO 197 HD3 -0.00 0.25 -0.41 -0.04 3.65 3.44 3ij6B1 ASN 198 H 0.10 0.03 -0.32 -0.55 8.53 7.80 3ij6B1 ASN 198 HA 0.09 0.20 0.61 -0.75 4.76 4.90 3ij6B1 ASN 198 HB2 0.08 0.05 0.09 -0.04 2.88 3.06 3ij6B1 ASN 198 HB3 0.07 -0.09 0.00 -0.04 2.79 2.73 3ij6B1 ASN 198 HD21 -0.19 0.08 -0.03 -0.04 7.03 6.84 3ij6B1 ASN 198 HD22 0.12 -0.05 -0.01 -0.04 7.74 7.77 3ij6B1 LEU 199 H 0.17 0.23 -0.36 -0.55 8.37 7.86 3ij6B1 LEU 199 HA 0.02 0.07 0.44 -0.75 4.35 4.12 3ij6B1 LEU 199 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 3ij6B1 LEU 199 HB3 0.09 0.06 0.01 -0.04 1.64 1.76 3ij6B1 LEU 199 HG 0.05 -0.01 -0.44 -0.04 1.64 1.19 3ij6B1 LEU 199 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 3ij6B1 LEU 199 HD23 -0.18 -0.04 -0.13 -0.04 0.89 0.49 3ij6B1 LYS 200 H 0.03 0.22 0.10 -0.55 8.42 8.22 3ij6B1 LYS 200 HA 0.19 0.22 0.90 -0.75 4.32 4.89 3ij6B1 LYS 200 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.88 3ij6B1 LYS 200 HB3 -0.28 -0.06 -0.00 -0.04 1.79 1.41 3ij6B1 LYS 200 HG2 0.06 -0.02 -0.04 -0.04 1.46 1.42 3ij6B1 LYS 200 HG3 0.06 0.17 -0.13 -0.04 1.46 1.52 3ij6B1 LYS 200 HD2 -0.24 0.05 0.10 -0.04 1.69 1.56 3ij6B1 LYS 200 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 3ij6B1 LYS 200 HE2 0.06 -0.05 0.01 -0.04 2.99 2.96 3ij6B1 LYS 200 HE3 -0.02 -0.18 -0.12 -0.04 2.99 2.63 3ij6B1 ILE 201 H 0.22 0.32 0.12 -0.55 8.25 8.36 3ij6B1 ILE 201 HA 0.05 0.25 0.97 -0.75 4.18 4.70 3ij6B1 ILE 201 HB 0.42 -0.02 0.04 -0.04 1.89 2.29 3ij6B1 ILE 201 HG12 0.10 0.02 -0.13 -0.04 1.49 1.44 3ij6B1 ILE 201 HG13 0.13 0.03 -0.43 -0.04 1.21 0.90 3ij6B1 ILE 201 HG23 0.21 -0.04 -0.28 -0.04 0.93 0.78 3ij6B1 ILE 201 HD13 0.15 -0.02 -0.15 -0.04 0.88 0.81 3ij6B1 LEU 202 H -0.20 0.91 0.33 -0.55 8.37 8.87 3ij6B1 LEU 202 HA -0.08 0.23 0.82 -0.75 4.35 4.57 3ij6B1 LEU 202 HB2 -0.75 0.10 -0.08 -0.04 1.64 0.88 3ij6B1 LEU 202 HB3 -1.07 -0.04 0.11 -0.04 1.64 0.59 3ij6B1 LEU 202 HG -0.30 -0.13 -0.52 -0.04 1.64 0.66 3ij6B1 LEU 202 HD13 -0.21 0.01 -0.45 -0.04 0.93 0.24 3ij6B1 LEU 202 HD23 -1.17 -0.02 -0.19 -0.04 0.89 -0.52 3ij6B1 VAL 203 H -0.00 0.98 0.31 -0.55 8.24 8.98 3ij6B1 VAL 203 HA 0.02 0.07 0.81 -0.75 4.13 4.27 3ij6B1 VAL 203 HB -0.06 0.01 0.15 -0.04 2.12 2.18 3ij6B1 VAL 203 HG13 -0.08 0.03 -0.09 -0.04 0.97 0.79 3ij6B1 VAL 203 HG23 -0.06 0.05 -0.08 -0.04 0.95 0.82 3ij6B1 HIS 204 H 0.05 0.48 0.28 -0.55 8.41 8.67 3ij6B1 HIS 204 HA -0.23 -0.09 0.49 -0.75 4.63 4.05 3ij6B1 HIS 204 HB2 -0.39 0.35 0.30 -0.04 3.26 3.47 3ij6B1 HIS 204 HB3 -0.58 -0.05 0.08 -0.04 3.20 2.60 3ij6B1 HIS 204 HD2 -1.01 -0.02 0.05 -0.04 6.97 5.95 3ij6B1 HIS 204 HE1 -0.28 -0.10 0.04 -0.04 7.75 7.37 3ij6B1 HIS 205 H -0.28 0.01 0.12 -0.55 8.41 7.71 3ij6B1 HIS 205 HA -0.15 0.13 0.14 -0.75 4.63 3.99 3ij6B1 HIS 205 HB2 -0.11 0.04 -0.10 -0.04 3.26 3.05 3ij6B1 HIS 205 HB3 -0.09 0.03 0.10 -0.04 3.20 3.20 3ij6B1 HIS 205 HD2 -0.18 -0.06 -0.16 -0.04 6.97 6.52 3ij6B1 HIS 205 HE1 -0.38 -0.02 -0.00 -0.04 7.75 7.30 3ij6B1 ALA 206 H 0.02 0.08 -0.14 -0.55 8.40 7.81 3ij6B1 ALA 206 HA 0.02 0.27 0.30 -0.75 4.34 4.18 3ij6B1 ALA 206 HB3 0.08 0.01 -0.11 -0.04 1.41 1.35 3ij6B1 GLY 207 H 0.01 0.19 -0.43 -0.55 8.43 7.66 3ij6B1 GLY 207 HA2 0.03 0.02 0.20 -0.51 4.01 3.75 3ij6B1 GLY 207 HA3 0.23 0.15 0.44 -0.51 4.01 4.32 3ij6B1 ALA 208 H 0.09 0.48 -0.32 -0.55 8.40 8.09 3ij6B1 ALA 208 HA 0.09 0.09 0.32 -0.75 4.34 4.08 3ij6B1 ALA 208 HB3 0.09 0.02 -0.00 -0.04 1.41 1.48 3ij6B1 MET 209 H 0.11 0.12 0.20 -0.55 8.47 8.35 3ij6B1 MET 209 HA 0.18 0.14 0.49 -0.75 4.52 4.58 3ij6B1 MET 209 HB2 0.14 0.03 0.04 -0.04 2.15 2.32 3ij6B1 MET 209 HB3 0.30 -0.01 0.11 -0.04 2.03 2.38 3ij6B1 MET 209 HG2 0.15 0.01 -0.09 -0.04 2.63 2.66 3ij6B1 MET 209 HG3 0.15 0.01 -0.03 -0.04 2.56 2.64 3ij6B1 MET 209 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.98 3ij6B1 VAL 210 H 0.08 0.48 -0.19 -0.55 8.24 8.07 3ij6B1 VAL 210 HA -0.09 -0.02 0.24 -0.75 4.13 3.49 3ij6B1 VAL 210 HB 0.08 0.22 0.10 -0.04 2.12 2.48 3ij6B1 VAL 210 HG13 -0.39 0.02 -0.16 -0.04 0.97 0.39 3ij6B1 VAL 210 HG23 0.12 -0.04 0.03 -0.04 0.95 1.02 3ij6B1 PRO 211 HA -0.47 0.10 0.43 -0.51 4.44 3.99 3ij6B1 PRO 211 HB2 0.05 -0.03 -0.09 -0.04 2.28 2.17 3ij6B1 PRO 211 HB3 0.01 0.06 -0.18 -0.04 2.02 1.87 3ij6B1 PRO 211 HG2 0.20 0.21 0.04 -0.04 2.03 2.44 3ij6B1 PRO 211 HG3 0.13 0.06 0.01 -0.04 2.03 2.20 3ij6B1 PRO 211 HD2 0.08 0.21 -0.24 -0.04 3.68 3.69 3ij6B1 PRO 211 HD3 0.12 0.14 -0.00 -0.04 3.65 3.86 3ij6B1 PHE 212 H 0.08 0.20 -0.32 -0.55 8.34 7.74 3ij6B1 PHE 212 HA -0.24 0.09 0.46 -0.75 4.62 4.17 3ij6B1 PHE 212 HB2 -0.19 0.01 0.05 -0.04 3.15 2.98 3ij6B1 PHE 212 HB3 -0.53 0.05 0.01 -0.04 3.06 2.54 3ij6B1 PHE 212 HD2 -1.02 0.01 -0.07 -0.04 7.28 6.15 3ij6B1 PHE 212 HE2 -0.20 -0.02 -0.02 -0.04 7.38 7.11 3ij6B1 PHE 212 HZ -0.12 -0.02 -0.01 -0.04 7.32 7.14 3ij6B1 PHE 213 H 0.04 0.41 -0.25 -0.55 8.34 7.99 3ij6B1 PHE 213 HA -0.07 0.12 0.84 -0.75 4.62 4.75 3ij6B1 PHE 213 HB2 -0.02 0.22 0.10 -0.04 3.15 3.41 3ij6B1 PHE 213 HB3 -0.03 -0.13 0.20 -0.04 3.06 3.05 3ij6B1 PHE 213 HD2 0.05 0.07 0.04 -0.04 7.28 7.40 3ij6B1 PHE 213 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.35 3ij6B1 PHE 213 HZ 0.11 -0.01 -0.04 -0.04 7.32 7.34 3ij6B1 SER 214 H -0.17 0.37 -0.31 -0.55 8.46 7.81 3ij6B1 SER 214 HA -0.18 0.03 0.50 -0.75 4.49 4.08 3ij6B1 SER 214 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 3ij6B1 SER 214 HB3 -0.48 0.16 0.08 -0.04 3.93 3.64 3ij6B1 GLY 215 H -0.05 0.16 -0.28 -0.55 8.43 7.73 3ij6B1 GLY 215 HA2 0.10 0.10 0.38 -0.51 4.01 4.08 3ij6B1 GLY 215 HA3 0.02 0.05 0.23 -0.51 4.01 3.81 3ij6B1 ARG 216 H 0.08 0.18 -0.26 -0.55 8.46 7.91 3ij6B1 ARG 216 HA 0.07 0.08 0.49 -0.75 4.34 4.23 3ij6B1 ARG 216 HB2 0.06 0.22 0.16 -0.04 1.90 2.30 3ij6B1 ARG 216 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.69 3ij6B1 ARG 216 HG2 0.03 0.01 0.01 -0.04 1.67 1.67 3ij6B1 ARG 216 HG3 0.15 -0.03 0.03 -0.04 1.67 1.77 3ij6B1 ARG 216 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3ij6B1 ARG 216 HD3 -0.09 0.03 0.01 -0.04 3.22 3.13 3ij6B1 ILE 217 H -0.03 0.40 -0.03 -0.55 8.25 8.04 3ij6B1 ILE 217 HA -0.07 -0.03 0.44 -0.75 4.18 3.77 3ij6B1 ILE 217 HB -0.14 0.15 0.19 -0.04 1.89 2.04 3ij6B1 ILE 217 HG12 -0.47 -0.07 0.04 -0.04 1.49 0.95 3ij6B1 ILE 217 HG13 -0.21 0.10 0.08 -0.04 1.21 1.13 3ij6B1 ILE 217 HG23 -0.22 0.00 -0.07 -0.04 0.93 0.61 3ij6B1 ILE 217 HD13 -0.78 0.01 -0.02 -0.04 0.88 0.04 3ij6B1 ASP 218 H 0.02 0.52 -0.23 -0.55 8.40 8.16 3ij6B1 ASP 218 HA -0.02 0.01 0.30 -0.75 4.63 4.17 3ij6B1 ASP 218 HB2 -0.00 0.09 0.08 -0.04 2.71 2.83 3ij6B1 ASP 218 HB3 -0.19 -0.05 -0.00 -0.04 2.70 2.42 3ij6B1 HIS 219 H 0.13 0.24 -0.47 -0.55 8.41 7.76 3ij6B1 HIS 219 HA 0.01 0.14 0.75 -0.75 4.63 4.77 3ij6B1 HIS 219 HB2 0.00 0.05 0.12 -0.04 3.26 3.39 3ij6B1 HIS 219 HB3 0.00 -0.08 0.07 -0.04 3.20 3.15 3ij6B1 HIS 219 HD2 0.00 -0.04 0.01 -0.04 6.97 6.89 3ij6B1 HIS 219 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.62 3ij6B1 ILE 220 H 0.07 0.35 0.00 -0.55 8.25 8.12 3ij6B1 ILE 220 HA 0.05 0.12 0.90 -0.75 4.18 4.49 3ij6B1 ILE 220 HB 0.03 -0.00 0.09 -0.04 1.89 1.97 3ij6B1 ILE 220 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.40 3ij6B1 ILE 220 HG13 0.06 0.05 -0.09 -0.04 1.21 1.18 3ij6B1 ILE 220 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.83 3ij6B1 ILE 220 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.69 3ij6B1 LEU 221 H 0.05 0.56 0.16 -0.55 8.37 8.59 3ij6B1 LEU 221 HA 0.05 0.04 0.62 -0.75 4.35 4.31 3ij6B1 LEU 221 HB2 0.12 0.19 0.06 -0.04 1.64 1.97 3ij6B1 LEU 221 HB3 0.17 -0.12 -0.02 -0.04 1.64 1.63 3ij6B1 LEU 221 HG 0.10 -0.01 -0.06 -0.04 1.64 1.63 3ij6B1 LEU 221 HD13 0.07 -0.03 0.03 -0.04 0.93 0.95 3ij6B1 LEU 221 HD23 0.38 -0.00 -0.13 -0.04 0.89 1.09 3ij6B1 ASP 222 H 0.06 0.04 0.13 -0.55 8.40 8.08 3ij6B1 ASP 222 HA 0.05 0.24 0.56 -0.75 4.63 4.72 3ij6B1 ASP 222 HB2 0.07 -0.07 0.17 -0.04 2.71 2.83 3ij6B1 ASP 222 HB3 0.05 0.10 0.12 -0.04 2.70 2.93 3ij6B1 GLU 223 H 0.05 0.16 0.15 -0.55 8.60 8.40 3ij6B1 GLU 223 HA 0.03 0.16 0.30 -0.75 4.29 4.02 3ij6B1 GLU 223 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 3ij6B1 GLU 223 HB3 0.03 -0.07 0.16 -0.04 1.99 2.06 3ij6B1 GLU 223 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 3ij6B1 GLU 223 HG3 0.00 0.02 -0.27 -0.04 2.34 2.06 3ij6B1 LYS 224 H 0.07 0.07 -0.10 -0.55 8.42 7.90 3ij6B1 LYS 224 HA -0.02 0.13 0.28 -0.75 4.32 3.96 3ij6B1 LYS 224 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 3ij6B1 LYS 224 HB3 -0.18 0.08 -0.06 -0.04 1.79 1.60 3ij6B1 LYS 224 HG2 -0.03 0.08 0.01 -0.04 1.46 1.48 3ij6B1 LYS 224 HG3 0.00 -0.08 0.04 -0.04 1.46 1.38 3ij6B1 LYS 224 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 3ij6B1 LYS 224 HD3 -0.05 0.06 -0.01 -0.04 1.68 1.64 3ij6B1 LYS 224 HE2 0.00 -0.03 0.01 -0.04 2.99 2.92 3ij6B1 LYS 224 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3ij6B1 HIS 225 H 0.24 0.07 -0.27 -0.55 8.41 7.90 3ij6B1 HIS 225 HA 0.10 0.13 0.48 -0.75 4.63 4.59 3ij6B1 HIS 225 HB2 0.11 -0.02 0.03 -0.04 3.26 3.34 3ij6B1 HIS 225 HB3 0.15 0.02 -0.07 -0.04 3.20 3.26 3ij6B1 HIS 225 HD2 0.07 0.20 -0.13 -0.04 6.97 7.06 3ij6B1 HIS 225 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 3ij6B1 ALA 226 H 0.19 0.60 -0.15 -0.55 8.40 8.49 3ij6B1 ALA 226 HA 0.29 -0.00 0.41 -0.75 4.34 4.29 3ij6B1 ALA 226 HB3 0.08 0.04 -0.10 -0.04 1.41 1.40 3ij6B1 GLN 227 H 0.08 0.48 -0.20 -0.55 8.47 8.28 3ij6B1 GLN 227 HA 0.04 0.08 0.41 -0.75 4.36 4.13 3ij6B1 GLN 227 HB2 -0.01 0.07 0.05 -0.04 2.15 2.23 3ij6B1 GLN 227 HB3 -0.04 0.00 0.06 -0.04 2.02 2.00 3ij6B1 GLN 227 HG2 0.01 0.14 0.06 -0.04 2.40 2.57 3ij6B1 GLN 227 HG3 -0.02 -0.05 -0.00 -0.04 2.39 2.27 3ij6B1 GLN 227 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 3ij6B1 GLN 227 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.53 3ij6B1 ASP 228 H 0.10 0.19 -0.52 -0.55 8.40 7.62 3ij6B1 ASP 228 HA -0.12 0.11 0.48 -0.75 4.63 4.35 3ij6B1 ASP 228 HB2 0.08 0.13 0.16 -0.04 2.71 3.04 3ij6B1 ASP 228 HB3 0.09 -0.10 0.01 -0.04 2.70 2.66 3ij6B1 PHE 229 H 0.40 0.37 -0.35 -0.55 8.34 8.21 3ij6B1 PHE 229 HA 0.48 0.00 0.48 -0.75 4.62 4.83 3ij6B1 PHE 229 HB2 0.24 0.28 0.11 -0.04 3.15 3.74 3ij6B1 PHE 229 HB3 0.31 -0.04 -0.01 -0.04 3.06 3.29 3ij6B1 PHE 229 HD2 0.17 0.12 0.06 -0.04 7.28 7.59 3ij6B1 PHE 229 HE2 0.11 -0.05 -0.07 -0.04 7.38 7.34 3ij6B1 PHE 229 HZ 0.11 -0.10 -0.03 -0.04 7.32 7.26 3ij6B1 LYS 230 H 0.10 0.32 -0.47 -0.55 8.42 7.82 3ij6B1 LYS 230 HA 0.05 0.09 0.53 -0.75 4.32 4.24 3ij6B1 LYS 230 HB2 -0.17 0.18 0.09 -0.04 1.87 1.93 3ij6B1 LYS 230 HB3 -0.30 0.05 0.12 -0.04 1.79 1.61 3ij6B1 LYS 230 HG2 -0.82 -0.05 -0.08 -0.04 1.46 0.46 3ij6B1 LYS 230 HG3 -0.18 -0.06 0.03 -0.04 1.46 1.21 3ij6B1 LYS 230 HD2 -0.29 -0.07 0.03 -0.04 1.69 1.32 3ij6B1 LYS 230 HD3 -0.55 0.22 0.07 -0.04 1.68 1.38 3ij6B1 LYS 230 HE2 -0.39 0.01 0.04 -0.04 2.99 2.60 3ij6B1 LYS 230 HE3 -0.99 -0.04 -0.00 -0.04 2.99 1.92 3ij6B1 LYS 231 H -0.24 0.23 -0.38 -0.55 8.42 7.48 3ij6B1 LYS 231 HA -0.25 0.09 0.50 -0.75 4.32 3.91 3ij6B1 LYS 231 HB2 -1.55 0.03 0.10 -0.04 1.87 0.41 3ij6B1 LYS 231 HB3 -0.91 0.09 0.09 -0.04 1.79 1.02 3ij6B1 LYS 231 HG2 -0.34 -0.06 0.04 -0.04 1.46 1.06 3ij6B1 LYS 231 HG3 -0.66 -0.10 0.12 -0.04 1.46 0.78 3ij6B1 LYS 231 HD2 -0.30 0.19 0.15 -0.04 1.69 1.69 3ij6B1 LYS 231 HD3 -0.22 0.02 0.07 -0.04 1.68 1.50 3ij6B1 LYS 231 HE2 -0.08 -0.02 0.04 -0.04 2.99 2.89 3ij6B1 LYS 231 HE3 -0.13 -0.05 -0.02 -0.04 2.99 2.75 3ij6B1 PHE 232 H 0.09 0.08 -0.29 -0.55 8.34 7.67 3ij6B1 PHE 232 HA 0.09 0.02 0.52 -0.75 4.62 4.49 3ij6B1 PHE 232 HB2 0.23 0.08 0.04 -0.04 3.15 3.46 3ij6B1 PHE 232 HB3 0.06 0.03 0.03 -0.04 3.06 3.14 3ij6B1 PHE 232 HD2 0.17 0.16 0.05 -0.04 7.28 7.63 3ij6B1 PHE 232 HE2 0.03 -0.05 -0.05 -0.04 7.38 7.27 3ij6B1 PHE 232 HZ 0.14 -0.07 0.01 -0.04 7.32 7.36 3ij6B1 TYR 233 H 0.32 0.56 0.45 -0.55 8.29 9.07 3ij6B1 TYR 233 HA -0.04 0.24 0.92 -0.75 4.56 4.92 3ij6B1 TYR 233 HB2 -0.18 -0.07 0.07 -0.04 3.06 2.84 3ij6B1 TYR 233 HB3 -0.20 -0.01 0.05 -0.04 2.98 2.78 3ij6B1 TYR 233 HD2 -0.22 -0.06 0.07 -0.04 7.15 6.89 3ij6B1 TYR 233 HE2 -0.29 0.05 0.00 -0.04 6.85 6.58 3ij6B1 VAL 234 H -0.09 0.95 0.37 -0.55 8.24 8.92 3ij6B1 VAL 234 HA -0.08 0.11 0.96 -0.75 4.13 4.36 3ij6B1 VAL 234 HB -0.10 -0.22 0.07 -0.04 2.12 1.83 3ij6B1 VAL 234 HG13 -0.48 0.02 -0.34 -0.04 0.97 0.13 3ij6B1 VAL 234 HG23 -0.20 0.04 -0.15 -0.04 0.95 0.60 3ij6B1 ASP 235 H -0.01 0.37 0.14 -0.55 8.40 8.35 3ij6B1 ASP 235 HA 0.00 0.44 0.97 -0.75 4.63 5.29 3ij6B1 ASP 235 HB2 0.04 -0.07 0.05 -0.04 2.71 2.69 3ij6B1 ASP 235 HB3 0.05 0.14 -0.08 -0.04 2.70 2.76 3ij6B1 THR 236 H 0.01 0.14 0.19 -0.55 8.28 8.08 3ij6B1 THR 236 HA 0.05 0.25 0.78 -0.75 4.39 4.71 3ij6B1 THR 236 HB 0.08 -0.02 0.20 -0.04 4.32 4.54 3ij6B1 THR 236 HG23 0.06 0.09 -0.26 -0.04 1.22 1.07 3ij6B1 ALA 237 H 0.02 -0.03 -0.26 -0.55 8.40 7.59 3ij6B1 ALA 237 HA 0.03 0.16 0.40 -0.75 4.34 4.18 3ij6B1 ALA 237 HB3 -0.06 -0.05 -0.09 -0.04 1.41 1.17 3ij6B1 ILE 238 H 0.04 0.55 0.22 -0.55 8.25 8.52 3ij6B1 ILE 238 HA -0.03 0.16 0.67 -0.75 4.18 4.23 3ij6B1 ILE 238 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 3ij6B1 ILE 238 HG12 0.04 0.01 -0.20 -0.04 1.49 1.31 3ij6B1 ILE 238 HG13 0.03 0.07 -0.25 -0.04 1.21 1.01 3ij6B1 ILE 238 HG23 0.03 -0.02 -0.38 -0.04 0.93 0.51 3ij6B1 ILE 238 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 3ij6B1 LEU 239 H 0.03 0.07 0.06 -0.55 8.37 8.00 3ij6B1 LEU 239 HA 0.04 -0.01 0.32 -0.75 4.35 3.94 3ij6B1 LEU 239 HB2 -0.00 0.18 -0.15 -0.04 1.64 1.62 3ij6B1 LEU 239 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 3ij6B1 LEU 239 HG 0.01 -0.04 -0.22 -0.04 1.64 1.35 3ij6B1 LEU 239 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 3ij6B1 LEU 239 HD23 0.05 0.00 -0.02 -0.04 0.89 0.87 3ij6B1 GLY 240 H 0.05 0.12 -0.08 -0.55 8.43 7.97 3ij6B1 GLY 240 HA2 0.06 0.10 0.17 -0.51 4.01 3.82 3ij6B1 GLY 240 HA3 0.04 0.13 0.84 -0.51 4.01 4.51 3ij6B1 ASN 241 H 0.03 0.13 0.13 -0.55 8.53 8.27 3ij6B1 ASN 241 HA 0.02 -0.01 0.39 -0.75 4.76 4.42 3ij6B1 ASN 241 HB2 0.02 0.12 -0.27 -0.04 2.88 2.71 3ij6B1 ASN 241 HB3 0.03 0.07 -0.04 -0.04 2.79 2.81 3ij6B1 ASN 241 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 3ij6B1 ASN 241 HD22 0.00 0.10 -0.05 -0.04 7.74 7.75 3ij6B1 THR 242 H 0.03 0.10 0.10 -0.55 8.28 7.96 3ij6B1 THR 242 HA 0.03 0.18 0.36 -0.75 4.39 4.21 3ij6B1 THR 242 HB 0.03 -0.02 0.12 -0.04 4.32 4.40 3ij6B1 THR 242 HG23 0.03 0.06 -0.24 -0.04 1.22 1.03 3ij6B1 PRO 243 HA 0.03 0.09 0.46 -0.51 4.44 4.52 3ij6B1 PRO 243 HB2 0.04 0.06 -0.05 -0.04 2.28 2.28 3ij6B1 PRO 243 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 3ij6B1 PRO 243 HG2 0.03 0.02 -0.01 -0.04 2.03 2.04 3ij6B1 PRO 243 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 3ij6B1 PRO 243 HD2 0.03 -0.05 0.02 -0.04 3.68 3.63 3ij6B1 PRO 243 HD3 0.03 0.16 0.12 -0.04 3.65 3.91 3ij6B1 ALA 244 H 0.04 0.16 -0.39 -0.55 8.40 7.66 3ij6B1 ALA 244 HA 0.07 0.06 0.56 -0.75 4.34 4.27 3ij6B1 ALA 244 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 3ij6B1 LEU 245 H 0.05 0.52 -0.00 -0.55 8.37 8.38 3ij6B1 LEU 245 HA 0.07 0.06 0.56 -0.75 4.35 4.28 3ij6B1 LEU 245 HB2 0.04 0.13 0.13 -0.04 1.64 1.89 3ij6B1 LEU 245 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.59 3ij6B1 LEU 245 HG 0.05 0.19 0.06 -0.04 1.64 1.90 3ij6B1 LEU 245 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.77 3ij6B1 LEU 245 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 3ij6B1 GLN 246 H 0.04 0.43 -0.20 -0.55 8.47 8.20 3ij6B1 GLN 246 HA 0.04 0.03 0.47 -0.75 4.36 4.15 3ij6B1 GLN 246 HB2 0.03 0.01 0.07 -0.04 2.15 2.23 3ij6B1 GLN 246 HB3 0.03 0.11 0.14 -0.04 2.02 2.26 3ij6B1 GLN 246 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 3ij6B1 GLN 246 HG3 0.03 0.01 -0.20 -0.04 2.39 2.19 3ij6B1 GLN 246 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3ij6B1 GLN 246 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 3ij6B1 LEU 247 H 0.05 0.58 -0.04 -0.55 8.37 8.41 3ij6B1 LEU 247 HA 0.04 0.01 0.50 -0.75 4.35 4.14 3ij6B1 LEU 247 HB2 0.05 -0.00 0.13 -0.04 1.64 1.78 3ij6B1 LEU 247 HB3 0.08 0.11 0.18 -0.04 1.64 1.96 3ij6B1 LEU 247 HG 0.04 -0.01 -0.30 -0.04 1.64 1.34 3ij6B1 LEU 247 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.87 3ij6B1 LEU 247 HD23 0.14 -0.02 -0.15 -0.04 0.89 0.82 3ij6B1 ALA 248 H 0.10 0.52 -0.25 -0.55 8.40 8.23 3ij6B1 ALA 248 HA 0.23 0.00 0.40 -0.75 4.34 4.21 3ij6B1 ALA 248 HB3 0.19 0.05 0.08 -0.04 1.41 1.69 3ij6B1 ILE 249 H 0.10 0.39 -0.27 -0.55 8.25 7.92 3ij6B1 ILE 249 HA 0.13 0.09 0.30 -0.75 4.18 3.94 3ij6B1 ILE 249 HB 0.05 0.12 0.12 -0.04 1.89 2.15 3ij6B1 ILE 249 HG12 0.06 -0.02 -0.05 -0.04 1.49 1.44 3ij6B1 ILE 249 HG13 0.07 0.19 0.03 -0.04 1.21 1.46 3ij6B1 ILE 249 HG23 0.04 -0.04 -0.16 -0.04 0.93 0.73 3ij6B1 ILE 249 HD13 0.03 -0.05 -0.09 -0.04 0.88 0.73 3ij6B1 ASP 250 H 0.06 0.55 -0.14 -0.55 8.40 8.33 3ij6B1 ASP 250 HA 0.01 -0.04 0.38 -0.75 4.63 4.23 3ij6B1 ASP 250 HB2 0.04 0.17 0.19 -0.04 2.71 3.07 3ij6B1 ASP 250 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 3ij6B1 TYR 251 H 0.11 0.36 -0.30 -0.55 8.29 7.90 3ij6B1 TYR 251 HA -0.14 0.06 0.60 -0.75 4.56 4.33 3ij6B1 TYR 251 HB2 -0.16 -0.04 0.05 -0.04 3.06 2.87 3ij6B1 TYR 251 HB3 -0.32 0.04 0.10 -0.04 2.98 2.76 3ij6B1 TYR 251 HD2 -1.03 0.02 -0.12 -0.04 7.15 5.98 3ij6B1 TYR 251 HE2 -0.20 0.05 -0.18 -0.04 6.85 6.48 3ij6B1 TYR 252 H 0.13 0.58 0.06 -0.55 8.29 8.52 3ij6B1 TYR 252 HA -0.22 0.13 0.49 -0.75 4.56 4.19 3ij6B1 TYR 252 HB2 0.08 0.06 0.05 -0.04 3.06 3.20 3ij6B1 TYR 252 HB3 0.03 0.01 0.03 -0.04 2.98 3.01 3ij6B1 TYR 252 HD2 0.11 0.17 0.03 -0.04 7.15 7.42 3ij6B1 TYR 252 HE2 0.25 0.10 -0.02 -0.04 6.85 7.14 3ij6B1 GLY 253 H 0.02 0.44 -0.23 -0.55 8.43 8.11 3ij6B1 GLY 253 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 3ij6B1 GLY 253 HA3 -0.05 0.13 0.74 -0.51 4.01 4.33 3ij6B1 ILE 254 H 0.04 0.12 0.13 -0.55 8.25 7.99 3ij6B1 ILE 254 HA 0.07 0.09 0.41 -0.75 4.18 3.99 3ij6B1 ILE 254 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 3ij6B1 ILE 254 HG12 0.04 -0.14 0.07 -0.04 1.49 1.42 3ij6B1 ILE 254 HG13 0.05 0.06 0.04 -0.04 1.21 1.32 3ij6B1 ILE 254 HG23 0.05 0.00 0.02 -0.04 0.93 0.96 3ij6B1 ILE 254 HD13 0.03 0.03 0.02 -0.04 0.88 0.92 3ij6B1 ASP 255 H 0.10 0.11 -0.25 -0.55 8.40 7.81 3ij6B1 ASP 255 HA 0.11 0.04 0.33 -0.75 4.63 4.36 3ij6B1 ASP 255 HB2 0.21 0.11 -0.03 -0.04 2.71 2.96 3ij6B1 ASP 255 HB3 0.14 0.06 0.09 -0.04 2.70 2.95 3ij6B1 HIS 256 H 0.20 0.32 -0.58 -0.55 8.41 7.80 3ij6B1 HIS 256 HA 0.13 0.18 0.80 -0.75 4.63 4.99 3ij6B1 HIS 256 HB2 -0.00 0.15 -0.06 -0.04 3.26 3.31 3ij6B1 HIS 256 HB3 -0.18 -0.04 0.20 -0.04 3.20 3.14 3ij6B1 HIS 256 HD2 -0.10 -0.29 -0.36 -0.04 6.97 6.18 3ij6B1 HIS 256 HE1 -0.58 0.07 -0.01 -0.04 7.75 7.18 3ij6B1 VAL 257 H 0.11 0.30 -0.21 -0.55 8.24 7.89 3ij6B1 VAL 257 HA 0.03 0.27 0.87 -0.75 4.13 4.54 3ij6B1 VAL 257 HB 0.07 -0.00 0.07 -0.04 2.12 2.22 3ij6B1 VAL 257 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.70 3ij6B1 VAL 257 HG23 0.13 0.03 -0.26 -0.04 0.95 0.80 3ij6B1 LEU 258 H 0.02 0.60 0.33 -0.55 8.37 8.77 3ij6B1 LEU 258 HA 0.07 0.25 0.92 -0.75 4.35 4.83 3ij6B1 LEU 258 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.53 3ij6B1 LEU 258 HB3 0.03 0.06 -0.06 -0.04 1.64 1.63 3ij6B1 LEU 258 HG 0.04 -0.06 -0.27 -0.04 1.64 1.31 3ij6B1 LEU 258 HD13 0.01 0.01 -0.48 -0.04 0.93 0.43 3ij6B1 LEU 258 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.61 3ij6B1 PHE 259 H 0.20 0.87 0.29 -0.55 8.34 9.14 3ij6B1 PHE 259 HA -0.01 -0.08 0.56 -0.75 4.62 4.34 3ij6B1 PHE 259 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.03 3ij6B1 PHE 259 HB3 0.11 0.28 0.22 -0.04 3.06 3.63 3ij6B1 PHE 259 HD2 0.10 0.12 -0.31 -0.04 7.28 7.15 3ij6B1 PHE 259 HE2 0.11 -0.02 -0.18 -0.04 7.38 7.26 3ij6B1 PHE 259 HZ 0.08 -0.05 -0.08 -0.04 7.32 7.24 3ij6B1 GLY 260 H -0.27 0.33 0.26 -0.55 8.43 8.19 3ij6B1 GLY 260 HA2 -0.34 -0.06 0.55 -0.51 4.01 3.65 3ij6B1 GLY 260 HA3 -0.07 0.04 0.34 -0.51 4.01 3.81 3ij6B1 THR 261 H -0.14 0.21 0.18 -0.55 8.28 7.99 3ij6B1 THR 261 HA -0.07 0.28 1.10 -0.75 4.39 4.96 3ij6B1 THR 261 HB -0.03 -0.13 -0.10 -0.04 4.32 4.02 3ij6B1 THR 261 HG23 -0.28 0.02 -0.25 -0.04 1.22 0.68 3ij6B1 ASP 262 H 0.09 0.41 0.31 -0.55 8.40 8.66 3ij6B1 ASP 262 HA 0.31 0.13 0.34 -0.75 4.63 4.66 3ij6B1 ASP 262 HB2 0.15 -0.07 -0.17 -0.04 2.71 2.57 3ij6B1 ASP 262 HB3 0.21 0.08 0.32 -0.04 2.70 3.27 3ij6B1 ALA 263 H -0.00 0.02 0.03 -0.55 8.40 7.91 3ij6B1 ALA 263 HA -0.05 0.03 0.45 -0.75 4.34 4.01 3ij6B1 ALA 263 HB3 -0.13 0.04 0.10 -0.04 1.41 1.37 3ij6B1 PRO 264 HA -0.14 0.08 -0.04 -0.51 4.44 3.83 3ij6B1 PRO 264 HB2 -0.15 0.07 0.04 -0.04 2.28 2.20 3ij6B1 PRO 264 HB3 -0.16 0.11 -0.02 -0.04 2.02 1.91 3ij6B1 PRO 264 HG2 -0.44 -0.04 -0.11 -0.04 2.03 1.40 3ij6B1 PRO 264 HG3 -0.24 0.06 -0.17 -0.04 2.03 1.64 3ij6B1 PRO 264 HD2 -1.31 -0.00 0.11 -0.04 3.68 2.43 3ij6B1 PRO 264 HD3 -0.35 0.36 0.37 -0.04 3.65 3.99 3ij6B1 PHE 265 H -0.22 0.36 0.06 -0.55 8.34 7.99 3ij6B1 PHE 265 HA 0.06 0.02 0.17 -0.75 4.62 4.10 3ij6B1 PHE 265 HB2 0.08 0.17 0.11 -0.04 3.15 3.47 3ij6B1 PHE 265 HB3 0.09 -0.08 0.11 -0.04 3.06 3.13 3ij6B1 PHE 265 HD2 0.09 0.06 -0.04 -0.04 7.28 7.34 3ij6B1 PHE 265 HE2 -0.28 -0.00 -0.06 -0.04 7.38 6.99 3ij6B1 PHE 265 HZ -0.50 -0.04 -0.07 -0.04 7.32 6.66 3ij6B1 ALA 266 H 0.25 0.12 0.06 -0.55 8.40 8.28 3ij6B1 ALA 266 HA 0.11 0.01 0.37 -0.75 4.34 4.08 3ij6B1 ALA 266 HB3 0.10 0.05 -0.11 -0.04 1.41 1.41 3ij6B1 VAL 267 H 0.07 0.66 0.01 -0.55 8.24 8.43 3ij6B1 VAL 267 HA 0.04 0.16 0.93 -0.75 4.13 4.50 3ij6B1 VAL 267 HB 0.02 -0.13 -0.32 -0.04 2.12 1.65 3ij6B1 VAL 267 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3ij6B1 VAL 267 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.80 3ij6B1 MET 268 H 0.03 0.16 0.05 -0.55 8.47 8.17 3ij6B1 MET 268 HA 0.01 0.11 0.57 -0.75 4.52 4.46 3ij6B1 MET 268 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 3ij6B1 MET 268 HB3 0.02 0.03 0.05 -0.04 2.03 2.10 3ij6B1 MET 268 HG2 0.05 -0.00 -0.06 -0.04 2.63 2.57 3ij6B1 MET 268 HG3 0.04 0.02 -0.01 -0.04 2.56 2.57 3ij6B1 MET 268 HE3 0.08 0.00 -0.37 -0.04 2.10 1.78 3ij6B1 PRO 269 HA 0.01 -0.03 0.43 -0.51 4.44 4.34 3ij6B1 PRO 269 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 3ij6B1 PRO 269 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 3ij6B1 PRO 269 HG2 0.00 0.18 0.08 -0.04 2.03 2.25 3ij6B1 PRO 269 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 3ij6B1 PRO 269 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 3ij6B1 PRO 269 HD3 0.01 0.12 0.30 -0.04 3.65 4.04 3ij6B1 SER 270 H -0.03 0.19 -0.02 -0.55 8.46 8.05 3ij6B1 SER 270 HA -0.08 0.14 0.97 -0.75 4.49 4.77 3ij6B1 SER 270 HB2 -0.08 0.02 0.10 -0.04 3.95 3.94 3ij6B1 SER 270 HB3 -0.17 -0.05 0.21 -0.04 3.93 3.88 3ij6B1 GLY 271 H -0.03 0.72 0.18 -0.55 8.43 8.75 3ij6B1 GLY 271 HA2 -0.00 0.29 0.20 -0.51 4.01 4.00 3ij6B1 GLY 271 HA3 -0.06 -0.04 0.64 -0.51 4.01 4.04 3ij6B1 ALA 272 H 0.01 0.24 0.03 -0.55 8.40 8.14 3ij6B1 ALA 272 HA 0.03 0.16 0.36 -0.75 4.34 4.13 3ij6B1 ALA 272 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 3ij6B1 ASP 273 H -0.00 0.36 -0.42 -0.55 8.40 7.79 3ij6B1 ASP 273 HA 0.20 0.02 0.31 -0.75 4.63 4.41 3ij6B1 ASP 273 HB2 -0.04 0.08 0.01 -0.04 2.71 2.72 3ij6B1 ASP 273 HB3 0.00 0.07 -0.03 -0.04 2.70 2.70 3ij6B1 GLN 274 H 0.04 0.18 -0.18 -0.55 8.47 7.97 3ij6B1 GLN 274 HA 0.05 0.10 0.29 -0.75 4.36 4.04 3ij6B1 GLN 274 HB2 0.02 0.10 0.08 -0.04 2.15 2.31 3ij6B1 GLN 274 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 3ij6B1 GLN 274 HG2 0.03 -0.02 -0.26 -0.04 2.40 2.11 3ij6B1 GLN 274 HG3 0.02 0.01 0.00 -0.04 2.39 2.38 3ij6B1 GLN 274 HE21 0.01 0.02 -0.01 -0.04 6.97 6.96 3ij6B1 GLN 274 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 3ij6B1 ILE 275 H 0.06 0.12 -0.12 -0.55 8.25 7.76 3ij6B1 ILE 275 HA 0.05 0.10 0.36 -0.75 4.18 3.94 3ij6B1 ILE 275 HB 0.04 0.02 -0.01 -0.04 1.89 1.90 3ij6B1 ILE 275 HG12 0.05 -0.06 0.04 -0.04 1.49 1.48 3ij6B1 ILE 275 HG13 0.06 0.03 -0.07 -0.04 1.21 1.19 3ij6B1 ILE 275 HG23 0.03 0.01 0.01 -0.04 0.93 0.94 3ij6B1 ILE 275 HD13 0.04 0.05 -0.11 -0.04 0.88 0.82 3ij6B1 ILE 276 H 0.12 0.46 -0.22 -0.55 8.25 8.06 3ij6B1 ILE 276 HA 0.12 0.03 0.57 -0.75 4.18 4.14 3ij6B1 ILE 276 HB 0.28 0.10 0.09 -0.04 1.89 2.32 3ij6B1 ILE 276 HG12 0.09 -0.21 0.13 -0.04 1.49 1.46 3ij6B1 ILE 276 HG13 0.09 0.00 0.06 -0.04 1.21 1.33 3ij6B1 ILE 276 HG23 0.25 0.05 -0.01 -0.04 0.93 1.18 3ij6B1 ILE 276 HD13 0.05 0.02 0.11 -0.04 0.88 1.01 3ij6B1 THR 277 H 0.21 0.57 -0.02 -0.55 8.28 8.48 3ij6B1 THR 277 HA 0.30 0.03 0.42 -0.75 4.39 4.38 3ij6B1 THR 277 HB 0.06 0.08 0.15 -0.04 4.32 4.57 3ij6B1 THR 277 HG23 -0.13 -0.01 -0.10 -0.04 1.22 0.94 3ij6B1 GLN 278 H 0.09 0.52 -0.15 -0.55 8.47 8.38 3ij6B1 GLN 278 HA 0.07 0.05 0.48 -0.75 4.36 4.20 3ij6B1 GLN 278 HB2 0.05 0.05 0.11 -0.04 2.15 2.31 3ij6B1 GLN 278 HB3 0.06 0.07 0.11 -0.04 2.02 2.21 3ij6B1 GLN 278 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 3ij6B1 GLN 278 HG3 0.04 -0.02 -0.15 -0.04 2.39 2.21 3ij6B1 GLN 278 HE21 0.03 0.02 -0.01 -0.04 6.97 6.96 3ij6B1 GLN 278 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 3ij6B1 ALA 279 H 0.09 0.32 -0.35 -0.55 8.40 7.92 3ij6B1 ALA 279 HA 0.05 -0.00 0.38 -0.75 4.34 4.01 3ij6B1 ALA 279 HB3 0.06 0.01 -0.09 -0.04 1.41 1.35 3ij6B1 ILE 280 H 0.09 0.46 -0.17 -0.55 8.25 8.08 3ij6B1 ILE 280 HA -0.02 0.06 0.60 -0.75 4.18 4.07 3ij6B1 ILE 280 HB -0.06 0.08 0.13 -0.04 1.89 2.01 3ij6B1 ILE 280 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.34 3ij6B1 ILE 280 HG13 0.04 0.12 0.03 -0.04 1.21 1.36 3ij6B1 ILE 280 HG23 -0.53 -0.01 -0.06 -0.04 0.93 0.29 3ij6B1 ILE 280 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.61 3ij6B1 ASN 281 H 0.14 0.47 -0.11 -0.55 8.53 8.48 3ij6B1 ASN 281 HA 0.12 0.04 0.46 -0.75 4.76 4.62 3ij6B1 ASN 281 HB2 0.09 0.06 0.18 -0.04 2.88 3.16 3ij6B1 ASN 281 HB3 0.07 -0.05 0.04 -0.04 2.79 2.81 3ij6B1 ASN 281 HD21 -0.03 -0.08 -0.07 -0.04 7.03 6.81 3ij6B1 ASN 281 HD22 0.05 -0.07 -0.13 -0.04 7.74 7.56 3ij6B1 ASP 282 H 0.05 0.27 -0.37 -0.55 8.40 7.80 3ij6B1 ASP 282 HA 0.03 0.09 0.54 -0.75 4.63 4.54 3ij6B1 ASP 282 HB2 0.04 0.01 0.09 -0.04 2.71 2.80 3ij6B1 ASP 282 HB3 0.03 -0.09 0.11 -0.04 2.70 2.71 3ij6B1 LEU 283 H 0.03 0.35 -0.59 -0.55 8.37 7.62 3ij6B1 LEU 283 HA 0.02 -0.03 0.47 -0.75 4.35 4.05 3ij6B1 LEU 283 HB2 0.01 0.21 0.10 -0.04 1.64 1.92 3ij6B1 LEU 283 HB3 0.02 -0.10 -0.08 -0.04 1.64 1.43 3ij6B1 LEU 283 HG 0.02 0.17 0.11 -0.04 1.64 1.90 3ij6B1 LEU 283 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 3ij6B1 LEU 283 HD23 0.03 -0.04 -0.07 -0.04 0.89 0.77 3ij6B1 THR 284 H 0.02 0.10 0.09 -0.55 8.28 7.93 3ij6B1 THR 284 HA 0.02 0.19 0.62 -0.75 4.39 4.46 3ij6B1 THR 284 HB 0.02 -0.03 0.21 -0.04 4.32 4.48 3ij6B1 THR 284 HG23 0.01 -0.01 0.05 -0.04 1.22 1.24 3ij6B1 ILE 285 H 0.02 0.54 -0.41 -0.55 8.25 7.86 3ij6B1 ILE 285 HA 0.02 0.14 0.78 -0.75 4.18 4.37 3ij6B1 ILE 285 HB 0.02 -0.13 0.09 -0.04 1.89 1.83 3ij6B1 ILE 285 HG12 0.02 -0.03 -0.17 -0.04 1.49 1.26 3ij6B1 ILE 285 HG13 0.02 0.11 -0.21 -0.04 1.21 1.09 3ij6B1 ILE 285 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 3ij6B1 ILE 285 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.65 3ij6B1 SER 286 H 0.02 0.08 0.14 -0.55 8.46 8.15 3ij6B1 SER 286 HA 0.03 0.20 0.49 -0.75 4.49 4.46 3ij6B1 SER 286 HB2 0.02 0.00 0.20 -0.04 3.95 4.14 3ij6B1 SER 286 HB3 0.02 0.12 0.15 -0.04 3.93 4.18 3ij6B1 ASP 287 H 0.03 0.18 0.20 -0.55 8.40 8.26 3ij6B1 ASP 287 HA 0.06 0.19 0.57 -0.75 4.63 4.69 3ij6B1 ASP 287 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 3ij6B1 ASP 287 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 3ij6B1 LYS 288 H 0.04 0.07 -0.01 -0.55 8.42 7.97 3ij6B1 LYS 288 HA 0.05 0.15 0.53 -0.75 4.32 4.29 3ij6B1 LYS 288 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 3ij6B1 LYS 288 HB3 0.03 -0.08 0.09 -0.04 1.79 1.80 3ij6B1 LYS 288 HG2 0.05 0.01 -0.24 -0.04 1.46 1.24 3ij6B1 LYS 288 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 3ij6B1 LYS 288 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 3ij6B1 LYS 288 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 3ij6B1 LYS 288 HE2 0.03 0.02 -0.02 -0.04 2.99 2.99 3ij6B1 LYS 288 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 3ij6B1 ASP 289 H 0.04 0.01 -0.35 -0.55 8.40 7.55 3ij6B1 ASP 289 HA 0.05 0.09 0.39 -0.75 4.63 4.40 3ij6B1 ASP 289 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 3ij6B1 ASP 289 HB3 0.03 0.08 -0.01 -0.04 2.70 2.76 3ij6B1 LYS 290 H 0.05 0.41 -0.16 -0.55 8.42 8.16 3ij6B1 LYS 290 HA -0.04 0.06 0.50 -0.75 4.32 4.09 3ij6B1 LYS 290 HB2 0.11 0.03 0.13 -0.04 1.87 2.10 3ij6B1 LYS 290 HB3 0.22 -0.04 -0.03 -0.04 1.79 1.90 3ij6B1 LYS 290 HG2 0.01 0.04 -0.03 -0.04 1.46 1.43 3ij6B1 LYS 290 HG3 0.03 0.03 -0.04 -0.04 1.46 1.44 3ij6B1 LYS 290 HD2 0.07 -0.09 -0.05 -0.04 1.69 1.59 3ij6B1 LYS 290 HD3 0.13 -0.08 -0.01 -0.04 1.68 1.68 3ij6B1 LYS 290 HE2 0.05 0.13 0.11 -0.04 2.99 3.24 3ij6B1 LYS 290 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.95 3ij6B1 GLN 291 H 0.10 0.43 -0.30 -0.55 8.47 8.16 3ij6B1 GLN 291 HA 0.23 0.03 0.48 -0.75 4.36 4.34 3ij6B1 GLN 291 HB2 0.09 0.08 0.14 -0.04 2.15 2.43 3ij6B1 GLN 291 HB3 0.10 0.11 0.16 -0.04 2.02 2.34 3ij6B1 GLN 291 HG2 0.15 -0.08 -0.05 -0.04 2.40 2.37 3ij6B1 GLN 291 HG3 0.06 0.01 0.05 -0.04 2.39 2.47 3ij6B1 GLN 291 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 3ij6B1 GLN 291 HE22 0.11 -0.03 -0.03 -0.04 7.69 7.70 3ij6B1 LYS 292 H 0.09 0.49 -0.12 -0.55 8.42 8.33 3ij6B1 LYS 292 HA 0.13 -0.11 0.62 -0.75 4.32 4.22 3ij6B1 LYS 292 HB2 0.07 0.19 0.20 -0.04 1.87 2.29 3ij6B1 LYS 292 HB3 0.08 0.09 -0.00 -0.04 1.79 1.91 3ij6B1 LYS 292 HG2 0.09 -0.03 0.02 -0.04 1.46 1.50 3ij6B1 LYS 292 HG3 0.08 0.16 0.05 -0.04 1.46 1.71 3ij6B1 LYS 292 HD2 0.06 -0.09 -0.07 -0.04 1.69 1.54 3ij6B1 LYS 292 HD3 0.07 0.03 -0.12 -0.04 1.68 1.62 3ij6B1 LYS 292 HE2 0.06 0.05 -0.05 -0.04 2.99 3.01 3ij6B1 LYS 292 HE3 0.05 -0.05 -0.08 -0.04 2.99 2.87 3ij6B1 ILE 293 H 0.02 0.42 -0.11 -0.55 8.25 8.04 3ij6B1 ILE 293 HA 0.03 0.35 0.47 -0.75 4.18 4.29 3ij6B1 ILE 293 HB -0.27 0.05 0.17 -0.04 1.89 1.80 3ij6B1 ILE 293 HG12 -0.00 0.15 0.02 -0.04 1.49 1.62 3ij6B1 ILE 293 HG13 -0.01 0.15 0.15 -0.04 1.21 1.45 3ij6B1 ILE 293 HG23 -0.15 -0.04 -0.25 -0.04 0.93 0.46 3ij6B1 ILE 293 HD13 -0.06 -0.04 -0.05 -0.04 0.88 0.68 3ij6B1 PHE 294 H 0.05 0.62 -0.01 -0.55 8.34 8.45 3ij6B1 PHE 294 HA 0.05 -0.04 0.46 -0.75 4.62 4.33 3ij6B1 PHE 294 HB2 0.02 0.08 0.13 -0.04 3.15 3.34 3ij6B1 PHE 294 HB3 -0.02 -0.05 -0.01 -0.04 3.06 2.94 3ij6B1 PHE 294 HD2 -0.45 0.00 -0.06 -0.04 7.28 6.73 3ij6B1 PHE 294 HE2 -0.38 -0.04 -0.04 -0.04 7.38 6.87 3ij6B1 PHE 294 HZ -0.12 0.11 0.08 -0.04 7.32 7.35 3ij6B1 HIS 295 H 0.28 0.27 -0.35 -0.55 8.41 8.07 3ij6B1 HIS 295 HA 0.22 0.13 1.08 -0.75 4.63 5.30 3ij6B1 HIS 295 HB2 0.18 0.02 -0.13 -0.04 3.26 3.29 3ij6B1 HIS 295 HB3 0.18 0.06 0.18 -0.04 3.20 3.58 3ij6B1 HIS 295 HD2 0.19 -0.04 -0.12 -0.04 6.97 6.94 3ij6B1 HIS 295 HE1 0.20 0.01 -0.04 -0.04 7.75 7.88 3ij6B1 ASP 296 H 0.28 0.46 0.38 -0.55 8.40 8.97 3ij6B1 ASP 296 HA 0.27 0.05 0.23 -0.75 4.63 4.44 3ij6B1 ASP 296 HB2 0.16 -0.05 0.18 -0.04 2.71 2.95 3ij6B1 ASP 296 HB3 0.15 0.01 0.04 -0.04 2.70 2.86 3ij6B1 ASN 297 H 0.12 0.63 0.10 -0.55 8.53 8.84 3ij6B1 ASN 297 HA 0.06 0.03 0.39 -0.75 4.76 4.48 3ij6B1 ASN 297 HB2 0.08 0.09 -0.00 -0.04 2.88 3.01 3ij6B1 ASN 297 HB3 0.06 0.06 -0.18 -0.04 2.79 2.69 3ij6B1 ASN 297 HD21 0.08 0.10 -0.01 -0.04 7.03 7.16 3ij6B1 ASN 297 HD22 0.07 0.43 -0.12 -0.04 7.74 8.09 3ij6B1 TYR 298 H 0.11 0.19 -0.22 -0.55 8.29 7.82 3ij6B1 TYR 298 HA -0.16 0.05 0.47 -0.75 4.56 4.16 3ij6B1 TYR 298 HB2 -0.12 -0.02 0.07 -0.04 3.06 2.95 3ij6B1 TYR 298 HB3 -0.33 0.19 0.11 -0.04 2.98 2.92 3ij6B1 TYR 298 HD2 -0.79 -0.00 -0.07 -0.04 7.15 6.24 3ij6B1 TYR 298 HE2 -0.13 0.02 -0.14 -0.04 6.85 6.56 3ij6B1 TYR 299 H -0.04 0.27 -0.16 -0.55 8.29 7.81 3ij6B1 TYR 299 HA -0.34 0.08 0.39 -0.75 4.56 3.94 3ij6B1 TYR 299 HB2 -0.04 0.06 0.12 -0.04 3.06 3.16 3ij6B1 TYR 299 HB3 -0.06 -0.03 0.03 -0.04 2.98 2.88 3ij6B1 TYR 299 HD2 -0.19 0.04 -0.02 -0.04 7.15 6.94 3ij6B1 TYR 299 HE2 -0.24 0.02 -0.03 -0.04 6.85 6.56 3ij6B1 SER 300 H 0.03 0.41 -0.05 -0.55 8.46 8.30 3ij6B1 SER 300 HA -0.01 -0.00 0.56 -0.75 4.49 4.29 3ij6B1 SER 300 HB2 -0.01 0.15 0.14 -0.04 3.95 4.19 3ij6B1 SER 300 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 3ij6B1 LEU 301 H -0.20 0.41 -0.22 -0.55 8.37 7.81 3ij6B1 LEU 301 HA -0.38 0.02 0.31 -0.75 4.35 3.55 3ij6B1 LEU 301 HB2 -0.48 -0.01 0.08 -0.04 1.64 1.18 3ij6B1 LEU 301 HB3 -0.34 0.11 0.19 -0.04 1.64 1.56 3ij6B1 LEU 301 HG -0.33 0.10 -0.25 -0.04 1.64 1.12 3ij6B1 LEU 301 HD13 -0.88 -0.02 -0.07 -0.04 0.93 -0.08 3ij6B1 LEU 301 HD23 -0.65 -0.05 -0.13 -0.04 0.89 0.02 3ij6B1 ILE 302 H -0.29 0.27 -0.16 -0.55 8.25 7.52 3ij6B1 ILE 302 HA -0.08 0.19 0.49 -0.75 4.18 4.03 3ij6B1 ILE 302 HB -0.11 0.03 0.15 -0.04 1.89 1.91 3ij6B1 ILE 302 HG12 -0.65 0.12 0.05 -0.04 1.49 0.97 3ij6B1 ILE 302 HG13 -0.15 0.06 -0.13 -0.04 1.21 0.95 3ij6B1 ILE 302 HG23 -0.20 0.00 -0.03 -0.04 0.93 0.66 3ij6B1 ILE 302 HD13 -0.20 -0.04 -0.06 -0.04 0.88 0.54 3ij6B1 LYS 303 H -0.09 0.24 -0.32 -0.55 8.42 7.70 3ij6B1 LYS 303 HA -0.03 -0.13 0.50 -0.75 4.32 3.90 3ij6B1 LYS 303 HB2 -0.03 0.26 0.18 -0.04 1.87 2.23 3ij6B1 LYS 303 HB3 -0.03 -0.07 -0.02 -0.04 1.79 1.63 3ij6B1 LYS 303 HG2 -0.01 -0.14 0.06 -0.04 1.46 1.33 3ij6B1 LYS 303 HG3 -0.00 0.05 0.09 -0.04 1.46 1.55 3ij6B1 LYS 303 HD2 -0.00 0.08 0.09 -0.04 1.69 1.81 3ij6B1 LYS 303 HD3 -0.00 -0.10 0.02 -0.04 1.68 1.55 3ij6B1 LYS 303 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.84 3ij6B1 LYS 303 HE3 0.04 0.09 -0.13 -0.04 2.99 2.95 3ij6B1 GLU 304 H -0.03 -0.07 0.13 -0.55 8.60 8.08 3ij6B1 GLU 304 HA -0.01 0.43 0.51 -0.75 4.29 4.46 3ij6B1 GLU 304 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 3ij6B1 GLU 304 HB3 -0.03 -0.13 0.12 -0.04 1.99 1.91 3ij6B1 GLU 304 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 3ij6B1 GLU 304 HG3 0.02 0.25 0.02 -0.04 2.34 2.59