============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 24 0.900 -15.678 49.967 -9.581 -99.200 -91.000 PHE 29 1.000 -19.802 51.648 1.822 -99.200 -91.000 HIS 30 0.900 -21.355 46.737 6.987 -99.200 -91.000 PHE 31 1.000 -21.149 55.218 6.938 -99.200 -91.000 HIS 36 0.900 -18.232 53.535 21.466 -99.200 -91.000 TYR 68 0.840 -10.454 48.476 13.153 -99.200 -91.000 PHE 95 1.000 1.887 55.464 7.470 -99.200 -91.000 TYR 102 0.840 -3.167 60.820 7.590 -99.200 -91.000 TYR 118 0.840 -0.734 46.859 -3.224 -99.200 -91.000 HIS 119 0.900 -3.535 49.013 1.077 -99.200 -91.000 TYR 123 0.840 -7.337 39.776 5.251 -99.200 -91.000 TYR 133 0.840 2.739 28.472 4.514 -99.200 -91.000 HIS 167 0.900 15.036 -4.760 2.129 -99.200 -91.000 PHE 168 1.000 18.771 -12.823 0.985 -99.200 -91.000 TYR 171 0.840 21.067 -4.901 1.431 -99.200 -91.000 TRP 176 1.040 26.602 -10.362 -8.133 -99.200 -91.000 TRP6 176 1.020 27.551 -12.284 -7.145 -99.200 -91.000 TYR 195 0.840 16.277 -32.966 13.938 -99.200 -91.000 PHE 196 1.000 9.611 -24.217 12.526 -99.200 -91.000 TYR 199 0.840 9.205 -25.660 18.721 -99.200 -91.000 PHE 203 1.000 7.237 -28.259 21.679 -99.200 -91.000 HIS 205 0.900 0.204 -25.635 12.825 -99.200 -91.000 TYR 233 0.840 16.328 -17.743 0.603 -99.200 -91.000 PHE 238 1.000 14.591 -17.009 10.576 -99.200 -91.000 HIS 268 0.900 12.000 -29.868 18.333 -99.200 -91.000 HIS 293 0.900 21.996 -14.590 -11.558 -99.200 -91.000 TYR 306 0.840 23.000 -32.071 0.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5aA1 SER 16 HA 0.02 -0.02 0.20 -0.75 4.49 3.93 3i5aA1 SER 16 HB2 0.02 -0.06 0.08 -0.04 3.95 3.94 3i5aA1 SER 16 HB3 0.02 0.00 0.03 -0.04 3.93 3.95 3i5aA1 ALA 17 H 0.03 0.28 0.25 -0.55 8.40 8.41 3i5aA1 ALA 17 HA 0.03 0.08 0.58 -0.75 4.34 4.29 3i5aA1 ALA 17 HB3 0.04 0.00 -0.08 -0.04 1.41 1.33 3i5aA1 MET 18 H 0.02 0.15 0.12 -0.55 8.47 8.21 3i5aA1 MET 18 HA 0.04 0.26 0.85 -0.75 4.52 4.91 3i5aA1 MET 18 HB2 0.01 0.10 -0.12 -0.04 2.15 2.10 3i5aA1 MET 18 HB3 -0.01 -0.01 0.13 -0.04 2.03 2.11 3i5aA1 MET 18 HG2 -0.04 0.24 -0.31 -0.04 2.63 2.48 3i5aA1 MET 18 HG3 -0.04 -0.16 -0.42 -0.04 2.56 1.90 3i5aA1 MET 18 HE3 0.03 0.03 -0.05 -0.04 2.10 2.07 3i5aA1 VAL 19 H 0.07 0.71 0.25 -0.55 8.24 8.72 3i5aA1 VAL 19 HA -0.01 0.42 1.14 -0.75 4.13 4.93 3i5aA1 VAL 19 HB 0.07 0.02 -0.03 -0.04 2.12 2.14 3i5aA1 VAL 19 HG13 0.18 -0.03 0.01 -0.04 0.97 1.09 3i5aA1 VAL 19 HG23 0.15 -0.05 -0.32 -0.04 0.95 0.70 3i5aA1 LEU 20 H -0.07 0.41 0.24 -0.55 8.37 8.39 3i5aA1 LEU 20 HA -0.08 0.29 0.98 -0.75 4.35 4.79 3i5aA1 LEU 20 HB2 -0.14 0.05 0.01 -0.04 1.64 1.51 3i5aA1 LEU 20 HB3 -0.14 -0.05 0.14 -0.04 1.64 1.56 3i5aA1 LEU 20 HG -0.05 -0.05 -0.34 -0.04 1.64 1.16 3i5aA1 LEU 20 HD13 -0.09 0.07 -0.09 -0.04 0.93 0.78 3i5aA1 LEU 20 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 3i5aA1 LEU 21 H -0.06 0.46 0.16 -0.55 8.37 8.39 3i5aA1 LEU 21 HA 0.11 0.16 0.96 -0.75 4.35 4.82 3i5aA1 LEU 21 HB2 0.38 0.02 -0.03 -0.04 1.64 1.98 3i5aA1 LEU 21 HB3 0.42 -0.04 0.03 -0.04 1.64 2.02 3i5aA1 LEU 21 HG 0.53 -0.09 -0.32 -0.04 1.64 1.72 3i5aA1 LEU 21 HD13 0.14 -0.04 -0.10 -0.04 0.93 0.89 3i5aA1 LEU 21 HD23 0.15 -0.03 -0.23 -0.04 0.89 0.74 3i5aA1 VAL 22 H 0.10 0.49 0.20 -0.55 8.24 8.48 3i5aA1 VAL 22 HA -0.03 0.30 0.82 -0.75 4.13 4.47 3i5aA1 VAL 22 HB 0.06 -0.01 0.20 -0.04 2.12 2.33 3i5aA1 VAL 22 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3i5aA1 VAL 22 HG23 0.04 0.01 -0.28 -0.04 0.95 0.68 3i5aA1 ASP 23 H 0.03 0.42 0.02 -0.55 8.40 8.32 3i5aA1 ASP 23 HA 0.07 0.07 0.74 -0.75 4.63 4.75 3i5aA1 ASP 23 HB2 0.15 0.12 -0.25 -0.04 2.71 2.68 3i5aA1 ASP 23 HB3 0.38 -0.04 -0.15 -0.04 2.70 2.86 3i5aA1 ASP 24 H 0.05 0.17 0.21 -0.55 8.40 8.28 3i5aA1 ASP 24 HA 0.01 0.26 0.54 -0.75 4.63 4.69 3i5aA1 ASP 24 HB2 0.01 0.02 0.07 -0.04 2.71 2.78 3i5aA1 ASP 24 HB3 -0.01 0.01 0.23 -0.04 2.70 2.90 3i5aA1 GLN 25 H 0.09 0.05 -0.05 -0.55 8.47 8.01 3i5aA1 GLN 25 HA 0.07 0.17 0.57 -0.75 4.36 4.42 3i5aA1 GLN 25 HB2 0.03 -0.12 0.11 -0.04 2.15 2.14 3i5aA1 GLN 25 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 3i5aA1 GLN 25 HG2 0.03 0.03 0.00 -0.04 2.40 2.43 3i5aA1 GLN 25 HG3 0.03 -0.01 0.11 -0.04 2.39 2.49 3i5aA1 GLN 25 HE21 0.01 0.05 0.02 -0.04 6.97 7.01 3i5aA1 GLN 25 HE22 0.01 -0.01 0.04 -0.04 7.69 7.70 3i5aA1 ALA 26 H 0.10 0.29 0.23 -0.55 8.40 8.46 3i5aA1 ALA 26 HA 0.12 0.08 0.40 -0.75 4.34 4.18 3i5aA1 ALA 26 HB3 0.07 0.05 0.09 -0.04 1.41 1.58 3i5aA1 MET 27 H -0.00 0.05 -0.44 -0.55 8.47 7.53 3i5aA1 MET 27 HA -0.06 0.13 0.33 -0.75 4.52 4.17 3i5aA1 MET 27 HB2 -0.03 0.07 0.05 -0.04 2.15 2.20 3i5aA1 MET 27 HB3 -0.02 0.02 0.05 -0.04 2.03 2.04 3i5aA1 MET 27 HG2 -0.00 -0.07 -0.02 -0.04 2.63 2.50 3i5aA1 MET 27 HG3 -0.02 0.03 -0.24 -0.04 2.56 2.29 3i5aA1 MET 27 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 3i5aA1 ILE 28 H -0.05 0.36 -0.27 -0.55 8.25 7.73 3i5aA1 ILE 28 HA -0.08 0.15 0.69 -0.75 4.18 4.18 3i5aA1 ILE 28 HB 0.01 0.08 0.09 -0.04 1.89 2.02 3i5aA1 ILE 28 HG12 -0.00 0.02 -0.02 -0.04 1.49 1.45 3i5aA1 ILE 28 HG13 -0.03 0.05 -0.03 -0.04 1.21 1.15 3i5aA1 ILE 28 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.68 3i5aA1 ILE 28 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 3i5aA1 GLY 29 H -0.41 0.31 -0.08 -0.55 8.43 7.71 3i5aA1 GLY 29 HA2 -0.56 0.02 0.32 -0.51 4.01 3.27 3i5aA1 GLY 29 HA3 -2.05 0.07 0.24 -0.51 4.01 1.75 3i5aA1 GLU 30 H -0.28 0.22 -0.72 -0.55 8.60 7.28 3i5aA1 GLU 30 HA -0.21 0.09 0.46 -0.75 4.29 3.87 3i5aA1 GLU 30 HB2 -0.12 0.01 0.01 -0.04 2.09 1.95 3i5aA1 GLU 30 HB3 -0.13 0.04 0.09 -0.04 1.99 1.95 3i5aA1 GLU 30 HG2 -0.08 -0.02 -0.06 -0.04 2.34 2.14 3i5aA1 GLU 30 HG3 -0.11 0.02 -0.36 -0.04 2.34 1.86 3i5aA1 ALA 31 H -0.16 0.34 -0.09 -0.55 8.40 7.95 3i5aA1 ALA 31 HA -0.12 0.04 0.38 -0.75 4.34 3.88 3i5aA1 ALA 31 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 3i5aA1 VAL 32 H -0.24 0.50 -0.26 -0.55 8.24 7.70 3i5aA1 VAL 32 HA -0.19 0.03 0.34 -0.75 4.13 3.56 3i5aA1 VAL 32 HB -0.40 0.03 0.00 -0.04 2.12 1.72 3i5aA1 VAL 32 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.62 3i5aA1 VAL 32 HG23 -0.05 0.03 -0.07 -0.04 0.95 0.82 3i5aA1 ARG 33 H -0.80 0.41 -0.17 -0.55 8.46 7.35 3i5aA1 ARG 33 HA -0.95 0.00 0.32 -0.75 4.34 2.96 3i5aA1 ARG 33 HB2 -0.49 0.20 0.21 -0.04 1.90 1.79 3i5aA1 ARG 33 HB3 -0.27 0.09 0.11 -0.04 1.80 1.68 3i5aA1 ARG 33 HG2 -0.11 0.00 -0.01 -0.04 1.67 1.51 3i5aA1 ARG 33 HG3 0.08 -0.03 0.03 -0.04 1.67 1.70 3i5aA1 ARG 33 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 3i5aA1 ARG 33 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.11 3i5aA1 ARG 34 H -0.25 0.51 -0.45 -0.55 8.46 7.72 3i5aA1 ARG 34 HA -0.13 0.02 0.49 -0.75 4.34 3.97 3i5aA1 ARG 34 HB2 -0.14 0.15 0.15 -0.04 1.90 2.01 3i5aA1 ARG 34 HB3 -0.11 -0.04 -0.04 -0.04 1.80 1.58 3i5aA1 ARG 34 HG2 -0.09 -0.02 0.04 -0.04 1.67 1.56 3i5aA1 ARG 34 HG3 -0.10 0.00 -0.01 -0.04 1.67 1.52 3i5aA1 ARG 34 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 3i5aA1 ARG 34 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.08 3i5aA1 GLY 35 H -0.17 0.59 0.06 -0.55 8.43 8.36 3i5aA1 GLY 35 HA2 -0.10 -0.05 0.45 -0.51 4.01 3.80 3i5aA1 GLY 35 HA3 -0.09 -0.03 0.34 -0.51 4.01 3.71 3i5aA1 LEU 36 H -0.17 0.37 -0.56 -0.55 8.37 7.46 3i5aA1 LEU 36 HA -0.04 0.11 0.57 -0.75 4.35 4.25 3i5aA1 LEU 36 HB2 -0.11 0.06 -0.08 -0.04 1.64 1.46 3i5aA1 LEU 36 HB3 0.05 0.10 -0.03 -0.04 1.64 1.72 3i5aA1 LEU 36 HG 0.10 -0.00 -0.17 -0.04 1.64 1.53 3i5aA1 LEU 36 HD13 -0.04 0.04 -0.29 -0.04 0.93 0.60 3i5aA1 LEU 36 HD23 0.12 -0.02 -0.25 -0.04 0.89 0.70 3i5aA1 ALA 37 H -0.14 0.29 -0.16 -0.55 8.40 7.85 3i5aA1 ALA 37 HA -0.04 0.10 0.48 -0.75 4.34 4.13 3i5aA1 ALA 37 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 3i5aA1 GLY 38 H -0.22 0.19 -0.18 -0.55 8.43 7.67 3i5aA1 GLY 38 HA2 -0.07 0.07 0.42 -0.51 4.01 3.91 3i5aA1 GLY 38 HA3 -0.19 -0.02 0.32 -0.51 4.01 3.61 3i5aA1 HIS 39 H -0.03 0.52 -1.03 -0.55 8.41 7.32 3i5aA1 HIS 39 HA 0.01 0.04 0.83 -0.75 4.63 4.75 3i5aA1 HIS 39 HB2 0.01 0.22 0.13 -0.04 3.26 3.58 3i5aA1 HIS 39 HB3 0.02 -0.13 0.02 -0.04 3.20 3.06 3i5aA1 HIS 39 HD2 0.00 -0.03 -0.04 -0.04 6.97 6.86 3i5aA1 HIS 39 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.64 3i5aA1 GLU 40 H 0.09 0.11 0.07 -0.55 8.60 8.33 3i5aA1 GLU 40 HA 0.05 0.18 0.46 -0.75 4.29 4.23 3i5aA1 GLU 40 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 3i5aA1 GLU 40 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 3i5aA1 GLU 40 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 3i5aA1 GLU 40 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 3i5aA1 SER 41 H 0.05 -0.00 -0.08 -0.55 8.46 7.88 3i5aA1 SER 41 HA 0.03 0.06 0.37 -0.75 4.49 4.20 3i5aA1 SER 41 HB2 0.00 0.06 -0.04 -0.04 3.95 3.93 3i5aA1 SER 41 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 3i5aA1 ILE 42 H 0.08 0.20 -0.61 -0.55 8.25 7.37 3i5aA1 ILE 42 HA 0.05 0.23 1.03 -0.75 4.18 4.74 3i5aA1 ILE 42 HB 0.05 -0.02 -0.16 -0.04 1.89 1.72 3i5aA1 ILE 42 HG12 0.12 0.02 -0.32 -0.04 1.49 1.26 3i5aA1 ILE 42 HG13 0.10 0.16 -0.43 -0.04 1.21 1.00 3i5aA1 ILE 42 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 3i5aA1 ILE 42 HD13 0.09 -0.04 -0.19 -0.04 0.88 0.70 3i5aA1 ASP 43 H 0.07 0.64 0.28 -0.55 8.40 8.84 3i5aA1 ASP 43 HA 0.11 0.19 0.92 -0.75 4.63 5.10 3i5aA1 ASP 43 HB2 0.06 0.03 0.16 -0.04 2.71 2.91 3i5aA1 ASP 43 HB3 0.08 -0.03 0.12 -0.04 2.70 2.83 3i5aA1 PHE 44 H 0.21 0.19 0.21 -0.55 8.34 8.39 3i5aA1 PHE 44 HA 0.06 0.18 0.92 -0.75 4.62 5.02 3i5aA1 PHE 44 HB2 0.02 0.05 -0.12 -0.04 3.15 3.06 3i5aA1 PHE 44 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 3i5aA1 PHE 44 HD2 0.02 0.05 -0.09 -0.04 7.28 7.22 3i5aA1 PHE 44 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 3i5aA1 PHE 44 HZ -0.12 -0.10 0.02 -0.04 7.32 7.09 3i5aA1 HIS 45 H -0.68 0.41 0.24 -0.55 8.41 7.84 3i5aA1 HIS 45 HA -0.43 0.05 0.58 -0.75 4.63 4.08 3i5aA1 HIS 45 HB2 -0.15 0.11 -0.19 -0.04 3.26 2.99 3i5aA1 HIS 45 HB3 -0.20 -0.01 0.07 -0.04 3.20 3.01 3i5aA1 HIS 45 HD2 -0.06 0.04 -0.00 -0.04 6.97 6.90 3i5aA1 HIS 45 HE1 -0.09 -0.06 -0.08 -0.04 7.75 7.47 3i5aA1 PHE 46 H -0.49 0.16 0.12 -0.55 8.34 7.58 3i5aA1 PHE 46 HA -0.23 0.10 0.67 -0.75 4.62 4.40 3i5aA1 PHE 46 HB2 0.17 0.04 0.07 -0.04 3.15 3.40 3i5aA1 PHE 46 HB3 -0.06 0.02 0.10 -0.04 3.06 3.08 3i5aA1 PHE 46 HD2 0.07 0.05 -0.07 -0.04 7.28 7.29 3i5aA1 PHE 46 HE2 0.04 -0.04 -0.13 -0.04 7.38 7.21 3i5aA1 PHE 46 HZ 0.03 0.11 -0.37 -0.04 7.32 7.04 3i5aA1 CYS 47 H -0.26 0.44 0.15 -0.55 8.50 8.28 3i5aA1 CYS 47 HA -0.26 0.10 0.86 -0.75 4.58 4.52 3i5aA1 CYS 47 HB2 -0.00 0.09 -0.14 -0.04 2.97 2.87 3i5aA1 CYS 47 HB3 -0.08 0.10 0.21 -0.04 2.97 3.16 3i5aA1 ALA 48 H -0.63 0.20 0.00 -0.55 8.40 7.42 3i5aA1 ALA 48 HA -0.42 0.26 0.48 -0.75 4.34 3.90 3i5aA1 ALA 48 HB3 -0.28 0.01 0.06 -0.04 1.41 1.16 3i5aA1 ASP 49 H -0.18 0.07 -0.19 -0.55 8.40 7.55 3i5aA1 ASP 49 HA -0.09 0.24 0.76 -0.75 4.63 4.78 3i5aA1 ASP 49 HB2 -0.06 0.05 0.02 -0.04 2.71 2.69 3i5aA1 ASP 49 HB3 -0.05 0.00 0.09 -0.04 2.70 2.70 3i5aA1 PRO 50 HA -0.08 0.07 0.31 -0.51 4.44 4.23 3i5aA1 PRO 50 HB2 -0.23 0.04 -0.02 -0.04 2.28 2.03 3i5aA1 PRO 50 HB3 -0.12 0.04 0.02 -0.04 2.02 1.92 3i5aA1 PRO 50 HG2 -0.41 0.05 -0.02 -0.04 2.03 1.61 3i5aA1 PRO 50 HG3 -0.18 0.04 0.03 -0.04 2.03 1.87 3i5aA1 PRO 50 HD2 -0.13 0.08 0.33 -0.04 3.68 3.93 3i5aA1 PRO 50 HD3 -0.11 0.33 0.13 -0.04 3.65 3.95 3i5aA1 HIS 51 H -0.06 0.09 -0.75 -0.55 8.41 7.14 3i5aA1 HIS 51 HA -0.04 0.20 0.87 -0.75 4.63 4.91 3i5aA1 HIS 51 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.22 3i5aA1 HIS 51 HB3 -0.03 0.04 0.19 -0.04 3.20 3.36 3i5aA1 HIS 51 HD2 -0.04 0.06 -0.05 -0.04 6.97 6.90 3i5aA1 HIS 51 HE1 -0.02 0.06 0.00 -0.04 7.75 7.75 3i5aA1 GLN 52 H 0.01 0.14 -0.18 -0.55 8.47 7.89 3i5aA1 GLN 52 HA 0.02 0.13 0.40 -0.75 4.36 4.15 3i5aA1 GLN 52 HB2 -0.01 0.07 0.01 -0.04 2.15 2.18 3i5aA1 GLN 52 HB3 -0.00 -0.02 0.14 -0.04 2.02 2.09 3i5aA1 GLN 52 HG2 0.01 0.03 0.10 -0.04 2.40 2.49 3i5aA1 GLN 52 HG3 0.02 0.11 -0.36 -0.04 2.39 2.13 3i5aA1 GLN 52 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3i5aA1 GLN 52 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 3i5aA1 ALA 53 H 0.01 0.03 -0.12 -0.55 8.40 7.76 3i5aA1 ALA 53 HA 0.02 0.11 0.27 -0.75 4.34 3.98 3i5aA1 ALA 53 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 3i5aA1 ILE 54 H 0.02 0.14 -0.06 -0.55 8.25 7.80 3i5aA1 ILE 54 HA 0.19 0.15 0.38 -0.75 4.18 4.14 3i5aA1 ILE 54 HB 0.04 0.07 -0.08 -0.04 1.89 1.87 3i5aA1 ILE 54 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 3i5aA1 ILE 54 HG13 0.00 -0.04 -0.09 -0.04 1.21 1.04 3i5aA1 ILE 54 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 3i5aA1 ILE 54 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 3i5aA1 ALA 55 H 0.01 -0.01 -0.48 -0.55 8.40 7.38 3i5aA1 ALA 55 HA -0.00 0.07 0.38 -0.75 4.34 4.04 3i5aA1 ALA 55 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 3i5aA1 GLN 56 H -0.02 0.71 -0.03 -0.55 8.47 8.59 3i5aA1 GLN 56 HA -0.08 0.01 0.45 -0.75 4.36 3.99 3i5aA1 GLN 56 HB2 -0.06 0.12 0.09 -0.04 2.15 2.26 3i5aA1 GLN 56 HB3 -0.23 0.01 -0.08 -0.04 2.02 1.69 3i5aA1 GLN 56 HG2 -0.09 0.01 0.01 -0.04 2.40 2.28 3i5aA1 GLN 56 HG3 -0.03 -0.04 0.00 -0.04 2.39 2.28 3i5aA1 GLN 56 HE21 0.03 -0.07 0.01 -0.04 6.97 6.89 3i5aA1 GLN 56 HE22 0.04 0.01 -0.00 -0.04 7.69 7.70 3i5aA1 ALA 57 H -0.02 0.43 -0.25 -0.55 8.40 8.01 3i5aA1 ALA 57 HA -0.12 0.01 0.41 -0.75 4.34 3.89 3i5aA1 ALA 57 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 3i5aA1 VAL 58 H -0.02 0.46 -0.23 -0.55 8.24 7.90 3i5aA1 VAL 58 HA -0.01 0.11 0.44 -0.75 4.13 3.90 3i5aA1 VAL 58 HB -0.01 0.16 0.18 -0.04 2.12 2.40 3i5aA1 VAL 58 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3i5aA1 VAL 58 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 3i5aA1 GLN 59 H -0.05 0.24 -0.23 -0.55 8.47 7.87 3i5aA1 GLN 59 HA -0.03 0.04 0.31 -0.75 4.36 3.93 3i5aA1 GLN 59 HB2 -0.04 0.06 0.10 -0.04 2.15 2.24 3i5aA1 GLN 59 HB3 -0.07 0.01 0.07 -0.04 2.02 1.98 3i5aA1 GLN 59 HG2 -0.02 -0.08 -0.02 -0.04 2.40 2.25 3i5aA1 GLN 59 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.29 3i5aA1 GLN 59 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3i5aA1 GLN 59 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3i5aA1 ILE 60 H -0.12 0.55 -0.04 -0.55 8.25 8.09 3i5aA1 ILE 60 HA -0.06 0.12 0.56 -0.75 4.18 4.05 3i5aA1 ILE 60 HB -0.12 -0.04 -0.02 -0.04 1.89 1.67 3i5aA1 ILE 60 HG12 -0.19 0.23 0.01 -0.04 1.49 1.51 3i5aA1 ILE 60 HG13 -0.14 -0.00 -0.46 -0.04 1.21 0.56 3i5aA1 ILE 60 HG23 -0.34 -0.02 -0.05 -0.04 0.93 0.49 3i5aA1 ILE 60 HD13 -0.42 -0.06 -0.17 -0.04 0.88 0.19 3i5aA1 LYS 61 H -0.06 0.22 -0.37 -0.55 8.42 7.65 3i5aA1 LYS 61 HA -0.03 0.13 0.33 -0.75 4.32 4.00 3i5aA1 LYS 61 HB2 -0.00 0.08 -0.10 -0.04 1.87 1.81 3i5aA1 LYS 61 HB3 0.03 -0.04 0.14 -0.04 1.79 1.87 3i5aA1 LYS 61 HG2 0.01 0.06 0.03 -0.04 1.46 1.51 3i5aA1 LYS 61 HG3 -0.01 0.06 -0.18 -0.04 1.46 1.29 3i5aA1 LYS 61 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3i5aA1 LYS 61 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 3i5aA1 LYS 61 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 3i5aA1 LYS 61 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 3i5aA1 PRO 62 HA -0.07 0.05 0.41 -0.51 4.44 4.33 3i5aA1 PRO 62 HB2 -0.16 -0.07 -0.10 -0.04 2.28 1.92 3i5aA1 PRO 62 HB3 -0.13 -0.06 -0.09 -0.04 2.02 1.70 3i5aA1 PRO 62 HG2 -0.20 0.05 -0.03 -0.04 2.03 1.82 3i5aA1 PRO 62 HG3 -0.17 -0.08 0.00 -0.04 2.03 1.74 3i5aA1 PRO 62 HD2 -0.10 0.42 0.26 -0.04 3.68 4.22 3i5aA1 PRO 62 HD3 -0.13 -0.01 -0.01 -0.04 3.65 3.45 3i5aA1 THR 63 H -0.07 0.53 0.40 -0.55 8.28 8.60 3i5aA1 THR 63 HA -0.27 0.22 0.79 -0.75 4.39 4.37 3i5aA1 THR 63 HB 0.06 0.01 0.21 -0.04 4.32 4.55 3i5aA1 THR 63 HG23 0.15 0.06 -0.06 -0.04 1.22 1.33 3i5aA1 VAL 64 H -0.12 0.24 0.16 -0.55 8.24 7.97 3i5aA1 VAL 64 HA -0.17 0.28 0.39 -0.75 4.13 3.87 3i5aA1 VAL 64 HB -0.00 0.15 -0.06 -0.04 2.12 2.17 3i5aA1 VAL 64 HG13 0.00 -0.05 -0.12 -0.04 0.97 0.76 3i5aA1 VAL 64 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.69 3i5aA1 ILE 65 H -0.20 0.64 0.24 -0.55 8.25 8.39 3i5aA1 ILE 65 HA -0.11 0.18 1.14 -0.75 4.18 4.64 3i5aA1 ILE 65 HB -0.23 0.03 0.08 -0.04 1.89 1.73 3i5aA1 ILE 65 HG12 -0.73 0.04 -0.14 -0.04 1.49 0.62 3i5aA1 ILE 65 HG13 -0.25 -0.10 -0.17 -0.04 1.21 0.64 3i5aA1 ILE 65 HG23 -0.36 0.03 -0.18 -0.04 0.93 0.39 3i5aA1 ILE 65 HD13 -0.11 -0.00 -0.36 -0.04 0.88 0.36 3i5aA1 LEU 66 H -0.03 0.71 0.34 -0.55 8.37 8.84 3i5aA1 LEU 66 HA -0.06 0.36 1.02 -0.75 4.35 4.92 3i5aA1 LEU 66 HB2 0.05 -0.16 0.10 -0.04 1.64 1.59 3i5aA1 LEU 66 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.57 3i5aA1 LEU 66 HG 0.05 0.05 -0.17 -0.04 1.64 1.53 3i5aA1 LEU 66 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.79 3i5aA1 LEU 66 HD23 -0.03 0.00 -0.41 -0.04 0.89 0.41 3i5aA1 GLN 67 H -0.04 0.63 0.32 -0.55 8.47 8.84 3i5aA1 GLN 67 HA 0.04 0.24 1.17 -0.75 4.36 5.05 3i5aA1 GLN 67 HB2 0.08 0.05 -0.22 -0.04 2.15 2.02 3i5aA1 GLN 67 HB3 0.02 -0.06 0.01 -0.04 2.02 1.95 3i5aA1 GLN 67 HG2 0.10 -0.02 -0.10 -0.04 2.40 2.35 3i5aA1 GLN 67 HG3 0.03 0.15 -0.20 -0.04 2.39 2.34 3i5aA1 GLN 67 HE21 0.03 -0.09 -0.01 -0.04 6.97 6.87 3i5aA1 GLN 67 HE22 0.01 0.06 0.06 -0.04 7.69 7.78 3i5aA1 ASP 68 H 0.02 0.58 0.36 -0.55 8.40 8.81 3i5aA1 ASP 68 HA -0.03 0.35 0.88 -0.75 4.63 5.07 3i5aA1 ASP 68 HB2 0.03 0.02 0.33 -0.04 2.71 3.06 3i5aA1 ASP 68 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 3i5aA1 LEU 69 H -0.04 0.29 0.32 -0.55 8.37 8.39 3i5aA1 LEU 69 HA -0.01 0.10 0.57 -0.75 4.35 4.26 3i5aA1 LEU 69 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 3i5aA1 LEU 69 HB3 0.03 -0.07 0.05 -0.04 1.64 1.61 3i5aA1 LEU 69 HG 0.01 -0.00 -0.08 -0.04 1.64 1.52 3i5aA1 LEU 69 HD13 -0.16 0.01 -0.26 -0.04 0.93 0.47 3i5aA1 LEU 69 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 3i5aA1 VAL 70 H -0.01 0.15 0.09 -0.55 8.24 7.92 3i5aA1 VAL 70 HA -0.00 0.12 0.98 -0.75 4.13 4.47 3i5aA1 VAL 70 HB 0.01 -0.02 0.17 -0.04 2.12 2.24 3i5aA1 VAL 70 HG13 0.00 0.01 -0.02 -0.04 0.97 0.93 3i5aA1 VAL 70 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3i5aA1 MET 71 H -0.01 0.15 0.08 -0.55 8.47 8.14 3i5aA1 MET 71 HA -0.01 0.10 0.81 -0.75 4.52 4.67 3i5aA1 MET 71 HB2 -0.05 0.13 -0.03 -0.04 2.15 2.15 3i5aA1 MET 71 HB3 -0.04 0.05 0.17 -0.04 2.03 2.17 3i5aA1 MET 71 HG2 -0.01 -0.03 -0.27 -0.04 2.63 2.28 3i5aA1 MET 71 HG3 -0.02 -0.00 -0.50 -0.04 2.56 2.00 3i5aA1 MET 71 HE3 -0.05 -0.03 -0.11 -0.04 2.10 1.87 3i5aA1 PRO 72 HA -0.02 0.09 0.56 -0.51 4.44 4.56 3i5aA1 PRO 72 HB2 -0.04 0.07 0.19 -0.04 2.28 2.46 3i5aA1 PRO 72 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3i5aA1 PRO 72 HG2 -0.06 0.09 0.15 -0.04 2.03 2.17 3i5aA1 PRO 72 HG3 -0.02 0.02 0.14 -0.04 2.03 2.13 3i5aA1 PRO 72 HD2 -0.09 0.13 0.13 -0.04 3.68 3.81 3i5aA1 PRO 72 HD3 -0.04 0.03 0.25 -0.04 3.65 3.85 3i5aA1 GLY 73 H -0.01 0.30 0.25 -0.55 8.43 8.43 3i5aA1 GLY 73 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.79 3i5aA1 GLY 73 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 3i5aA1 LEU 74 H -0.03 0.08 -0.48 -0.55 8.37 7.39 3i5aA1 LEU 74 HA -0.01 0.08 0.32 -0.75 4.35 3.99 3i5aA1 LEU 74 HB2 -0.12 0.15 0.07 -0.04 1.64 1.70 3i5aA1 LEU 74 HB3 -0.16 -0.04 -0.15 -0.04 1.64 1.25 3i5aA1 LEU 74 HG -0.09 -0.02 -0.41 -0.04 1.64 1.08 3i5aA1 LEU 74 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 3i5aA1 LEU 74 HD23 -0.33 -0.01 -0.14 -0.04 0.89 0.37 3i5aA1 ASP 75 H -0.01 0.17 0.04 -0.55 8.40 8.06 3i5aA1 ASP 75 HA -0.01 0.04 0.35 -0.75 4.63 4.26 3i5aA1 ASP 75 HB2 -0.00 0.09 0.13 -0.04 2.71 2.89 3i5aA1 ASP 75 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 3i5aA1 GLY 76 H -0.01 0.39 0.30 -0.55 8.43 8.57 3i5aA1 GLY 76 HA2 -0.03 0.11 0.50 -0.51 4.01 4.08 3i5aA1 GLY 76 HA3 -0.01 0.17 0.44 -0.51 4.01 4.10 3i5aA1 LEU 77 H 0.00 0.11 -0.02 -0.55 8.37 7.91 3i5aA1 LEU 77 HA 0.01 0.14 0.45 -0.75 4.35 4.19 3i5aA1 LEU 77 HB2 0.02 -0.06 0.04 -0.04 1.64 1.59 3i5aA1 LEU 77 HB3 0.02 0.10 -0.06 -0.04 1.64 1.66 3i5aA1 LEU 77 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 3i5aA1 LEU 77 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 3i5aA1 LEU 77 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 3i5aA1 THR 78 H -0.02 0.05 -0.47 -0.55 8.28 7.29 3i5aA1 THR 78 HA -0.03 0.11 0.50 -0.75 4.39 4.22 3i5aA1 THR 78 HB -0.03 0.31 0.07 -0.04 4.32 4.63 3i5aA1 THR 78 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.05 3i5aA1 LEU 79 H -0.08 0.33 -0.35 -0.55 8.37 7.73 3i5aA1 LEU 79 HA -0.28 0.03 0.51 -0.75 4.35 3.85 3i5aA1 LEU 79 HB2 -0.12 0.06 0.13 -0.04 1.64 1.66 3i5aA1 LEU 79 HB3 -0.19 0.08 -0.01 -0.04 1.64 1.48 3i5aA1 LEU 79 HG -0.56 -0.01 -0.01 -0.04 1.64 1.01 3i5aA1 LEU 79 HD13 -0.21 -0.03 0.04 -0.04 0.93 0.68 3i5aA1 LEU 79 HD23 -0.07 -0.00 0.04 -0.04 0.89 0.82 3i5aA1 VAL 80 H -0.05 0.32 -0.04 -0.55 8.24 7.91 3i5aA1 VAL 80 HA 0.18 0.05 0.42 -0.75 4.13 4.02 3i5aA1 VAL 80 HB 0.02 0.06 0.02 -0.04 2.12 2.18 3i5aA1 VAL 80 HG13 0.05 0.08 -0.15 -0.04 0.97 0.90 3i5aA1 VAL 80 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 3i5aA1 ARG 81 H -0.05 0.18 -0.63 -0.55 8.46 7.40 3i5aA1 ARG 81 HA -0.00 0.18 0.48 -0.75 4.34 4.24 3i5aA1 ARG 81 HB2 -0.04 0.26 0.23 -0.04 1.90 2.30 3i5aA1 ARG 81 HB3 -0.02 -0.06 -0.00 -0.04 1.80 1.68 3i5aA1 ARG 81 HG2 0.00 -0.00 0.03 -0.04 1.67 1.65 3i5aA1 ARG 81 HG3 -0.00 0.15 0.07 -0.04 1.67 1.84 3i5aA1 ARG 81 HD2 -0.02 -0.08 0.11 -0.04 3.22 3.20 3i5aA1 ARG 81 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.14 3i5aA1 GLU 82 H -0.13 0.36 -0.01 -0.55 8.60 8.28 3i5aA1 GLU 82 HA -0.05 -0.00 0.38 -0.75 4.29 3.87 3i5aA1 GLU 82 HB2 -0.25 0.04 0.20 -0.04 2.09 2.04 3i5aA1 GLU 82 HB3 -0.14 -0.05 -0.01 -0.04 1.99 1.75 3i5aA1 GLU 82 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.26 3i5aA1 GLU 82 HG3 -0.07 0.04 0.06 -0.04 2.34 2.34 3i5aA1 TYR 83 H -0.28 0.59 -0.19 -0.55 8.29 7.87 3i5aA1 TYR 83 HA -0.02 -0.08 0.30 -0.75 4.56 4.01 3i5aA1 TYR 83 HB2 -0.03 0.11 0.04 -0.04 3.06 3.14 3i5aA1 TYR 83 HB3 -0.04 0.10 -0.14 -0.04 2.98 2.87 3i5aA1 TYR 83 HD2 -0.04 -0.02 -0.11 -0.04 7.15 6.94 3i5aA1 TYR 83 HE2 -0.04 -0.08 -0.22 -0.04 6.85 6.46 3i5aA1 ARG 84 H 0.09 0.41 -0.25 -0.55 8.46 8.16 3i5aA1 ARG 84 HA 0.06 0.13 0.51 -0.75 4.34 4.29 3i5aA1 ARG 84 HB2 0.04 0.11 0.11 -0.04 1.90 2.13 3i5aA1 ARG 84 HB3 0.04 -0.10 0.11 -0.04 1.80 1.81 3i5aA1 ARG 84 HG2 0.07 -0.07 0.04 -0.04 1.67 1.67 3i5aA1 ARG 84 HG3 0.04 0.03 0.14 -0.04 1.67 1.84 3i5aA1 ARG 84 HD2 0.04 -0.10 0.07 -0.04 3.22 3.20 3i5aA1 ARG 84 HD3 0.05 0.15 0.07 -0.04 3.22 3.45 3i5aA1 SER 85 H 0.03 0.18 -0.65 -0.55 8.46 7.47 3i5aA1 SER 85 HA 0.02 0.04 0.57 -0.75 4.49 4.37 3i5aA1 SER 85 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 3i5aA1 SER 85 HB3 -0.01 -0.05 0.26 -0.04 3.93 4.08 3i5aA1 ASN 86 H 0.02 0.59 0.19 -0.55 8.53 8.79 3i5aA1 ASN 86 HA 0.02 0.07 0.62 -0.75 4.76 4.71 3i5aA1 ASN 86 HB2 0.02 -0.04 0.11 -0.04 2.88 2.92 3i5aA1 ASN 86 HB3 0.05 0.08 0.11 -0.04 2.79 3.00 3i5aA1 ASN 86 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 3i5aA1 ASN 86 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 3i5aA1 PRO 87 HA 0.04 0.14 0.50 -0.51 4.44 4.61 3i5aA1 PRO 87 HB2 0.02 -0.00 0.00 -0.04 2.28 2.26 3i5aA1 PRO 87 HB3 0.02 0.05 0.13 -0.04 2.02 2.19 3i5aA1 PRO 87 HG2 0.02 -0.02 0.10 -0.04 2.03 2.08 3i5aA1 PRO 87 HG3 0.02 0.17 0.12 -0.04 2.03 2.30 3i5aA1 PRO 87 HD2 0.02 0.00 0.23 -0.04 3.68 3.89 3i5aA1 PRO 87 HD3 0.02 0.28 0.40 -0.04 3.65 4.30 3i5aA1 LEU 88 H 0.03 0.08 -0.36 -0.55 8.37 7.58 3i5aA1 LEU 88 HA 0.03 0.14 0.55 -0.75 4.35 4.32 3i5aA1 LEU 88 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.56 3i5aA1 LEU 88 HB3 0.02 0.07 0.09 -0.04 1.64 1.78 3i5aA1 LEU 88 HG 0.02 -0.06 0.00 -0.04 1.64 1.56 3i5aA1 LEU 88 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 3i5aA1 LEU 88 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 3i5aA1 THR 89 H 0.04 0.03 -0.45 -0.55 8.28 7.35 3i5aA1 THR 89 HA -0.01 0.18 0.74 -0.75 4.39 4.55 3i5aA1 THR 89 HB 0.01 -0.05 0.00 -0.04 4.32 4.24 3i5aA1 THR 89 HG23 0.04 -0.05 -0.28 -0.04 1.22 0.90 3i5aA1 ARG 90 H 0.05 -0.20 0.08 -0.55 8.46 7.83 3i5aA1 ARG 90 HA 0.05 0.19 0.34 -0.75 4.34 4.17 3i5aA1 ARG 90 HB2 0.04 -0.09 0.11 -0.04 1.90 1.92 3i5aA1 ARG 90 HB3 0.05 -0.01 0.07 -0.04 1.80 1.86 3i5aA1 ARG 90 HG2 0.04 -0.09 -0.05 -0.04 1.67 1.53 3i5aA1 ARG 90 HG3 0.04 0.01 -0.06 -0.04 1.67 1.63 3i5aA1 ARG 90 HD2 0.03 -0.06 0.05 -0.04 3.22 3.20 3i5aA1 ARG 90 HD3 0.04 0.32 -0.06 -0.04 3.22 3.47 3i5aA1 ASP 91 H 0.10 0.02 -0.63 -0.55 8.40 7.34 3i5aA1 ASP 91 HA 0.10 0.15 0.50 -0.75 4.63 4.62 3i5aA1 ASP 91 HB2 0.25 0.01 -0.06 -0.04 2.71 2.88 3i5aA1 ASP 91 HB3 0.18 -0.03 0.08 -0.04 2.70 2.89 3i5aA1 ILE 92 H -0.04 0.78 -0.11 -0.55 8.25 8.33 3i5aA1 ILE 92 HA -0.62 0.12 0.52 -0.75 4.18 3.45 3i5aA1 ILE 92 HB -0.25 -0.03 -0.00 -0.04 1.89 1.56 3i5aA1 ILE 92 HG12 -0.67 0.05 -0.06 -0.04 1.49 0.77 3i5aA1 ILE 92 HG13 -0.14 -0.02 0.03 -0.04 1.21 1.04 3i5aA1 ILE 92 HG23 -0.42 0.00 -0.31 -0.04 0.93 0.16 3i5aA1 ILE 92 HD13 -0.20 -0.01 -0.01 -0.04 0.88 0.63 3i5aA1 PRO 93 HA -0.01 0.08 0.46 -0.51 4.44 4.46 3i5aA1 PRO 93 HB2 0.01 -0.12 0.05 -0.04 2.28 2.18 3i5aA1 PRO 93 HB3 0.22 -0.03 0.11 -0.04 2.02 2.29 3i5aA1 PRO 93 HG2 0.10 0.23 0.11 -0.04 2.03 2.43 3i5aA1 PRO 93 HG3 0.14 0.03 0.18 -0.04 2.03 2.33 3i5aA1 PRO 93 HD2 -0.27 0.20 0.10 -0.04 3.68 3.68 3i5aA1 PRO 93 HD3 -0.23 0.20 0.35 -0.04 3.65 3.93 3i5aA1 ILE 94 H -0.10 0.20 0.17 -0.55 8.25 7.97 3i5aA1 ILE 94 HA -0.17 0.30 1.12 -0.75 4.18 4.68 3i5aA1 ILE 94 HB -0.07 0.02 0.10 -0.04 1.89 1.89 3i5aA1 ILE 94 HG12 -0.26 -0.05 -0.20 -0.04 1.49 0.95 3i5aA1 ILE 94 HG13 -0.13 0.30 -0.31 -0.04 1.21 1.03 3i5aA1 ILE 94 HG23 -0.05 -0.04 -0.27 -0.04 0.93 0.52 3i5aA1 ILE 94 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 3i5aA1 ILE 95 H -0.17 0.63 0.23 -0.55 8.25 8.39 3i5aA1 ILE 95 HA -0.18 0.05 0.92 -0.75 4.18 4.21 3i5aA1 ILE 95 HB -0.11 -0.03 0.07 -0.04 1.89 1.78 3i5aA1 ILE 95 HG12 -0.42 0.02 -0.18 -0.04 1.49 0.87 3i5aA1 ILE 95 HG13 -0.30 0.07 -0.17 -0.04 1.21 0.76 3i5aA1 ILE 95 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.55 3i5aA1 ILE 95 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.57 3i5aA1 VAL 96 H -0.14 0.58 0.16 -0.55 8.24 8.29 3i5aA1 VAL 96 HA -0.10 0.13 0.95 -0.75 4.13 4.36 3i5aA1 VAL 96 HB -0.15 -0.01 0.02 -0.04 2.12 1.93 3i5aA1 VAL 96 HG13 -0.05 0.00 -0.01 -0.04 0.97 0.87 3i5aA1 VAL 96 HG23 -0.13 0.16 0.30 -0.04 0.95 1.23 3i5aA1 LEU 97 H -0.10 0.80 0.21 -0.55 8.37 8.73 3i5aA1 LEU 97 HA -0.16 0.24 0.91 -0.75 4.35 4.59 3i5aA1 LEU 97 HB2 -0.04 -0.02 -0.14 -0.04 1.64 1.40 3i5aA1 LEU 97 HB3 -0.05 -0.07 -0.05 -0.04 1.64 1.43 3i5aA1 LEU 97 HG -0.04 -0.03 -0.12 -0.04 1.64 1.42 3i5aA1 LEU 97 HD13 -0.06 0.04 -0.30 -0.04 0.93 0.57 3i5aA1 LEU 97 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 3i5aA1 SER 98 H -0.28 0.90 0.39 -0.55 8.46 8.92 3i5aA1 SER 98 HA -0.12 0.08 1.20 -0.75 4.49 4.90 3i5aA1 SER 98 HB2 -0.55 0.01 -0.18 -0.04 3.95 3.18 3i5aA1 SER 98 HB3 -0.47 0.18 -0.09 -0.04 3.93 3.51 3i5aA1 THR 99 H -0.00 0.20 0.05 -0.55 8.28 7.98 3i5aA1 THR 99 HA 0.02 0.12 0.64 -0.75 4.39 4.42 3i5aA1 THR 99 HB -0.01 0.02 -0.06 -0.04 4.32 4.24 3i5aA1 THR 99 HG23 0.01 -0.01 0.13 -0.04 1.22 1.30 3i5aA1 LYS 100 H 0.06 -0.04 0.08 -0.55 8.42 7.97 3i5aA1 LYS 100 HA 0.05 0.13 0.31 -0.75 4.32 4.06 3i5aA1 GLU 101 H 0.08 -0.03 0.15 -0.55 8.60 8.26 3i5aA1 GLU 101 HA 0.21 0.24 0.75 -0.75 4.29 4.73 3i5aA1 GLU 101 HB2 0.06 -0.07 -0.13 -0.04 2.09 1.91 3i5aA1 GLU 101 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 3i5aA1 GLU 101 HG2 0.15 0.06 0.07 -0.04 2.34 2.57 3i5aA1 GLU 101 HG3 0.15 0.05 -0.22 -0.04 2.34 2.28 3i5aA1 ASP 102 H 0.07 -0.15 0.10 -0.55 8.40 7.87 3i5aA1 ASP 102 HA 0.02 0.10 0.44 -0.75 4.63 4.44 3i5aA1 ASP 102 HB2 0.04 -0.06 -0.05 -0.04 2.71 2.60 3i5aA1 ASP 102 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 3i5aA1 PRO 103 HA -0.05 0.24 0.35 -0.51 4.44 4.47 3i5aA1 PRO 103 HB2 -0.01 -0.10 0.24 -0.04 2.28 2.37 3i5aA1 PRO 103 HB3 -0.02 0.13 0.12 -0.04 2.02 2.21 3i5aA1 PRO 103 HG2 -0.00 0.09 0.14 -0.04 2.03 2.22 3i5aA1 PRO 103 HG3 -0.00 0.11 0.13 -0.04 2.03 2.23 3i5aA1 PRO 103 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 3i5aA1 PRO 103 HD3 0.01 0.09 0.26 -0.04 3.65 3.97 3i5aA1 LEU 104 H -0.00 0.22 0.16 -0.55 8.37 8.19 3i5aA1 LEU 104 HA -0.00 0.12 0.42 -0.75 4.35 4.13 3i5aA1 LEU 104 HB2 0.02 0.00 -0.01 -0.04 1.64 1.61 3i5aA1 LEU 104 HB3 0.01 0.07 0.09 -0.04 1.64 1.77 3i5aA1 LEU 104 HG 0.01 0.08 0.05 -0.04 1.64 1.74 3i5aA1 LEU 104 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.96 3i5aA1 LEU 104 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 3i5aA1 ILE 105 H 0.01 0.03 -0.84 -0.55 8.25 6.90 3i5aA1 ILE 105 HA 0.08 0.09 0.34 -0.75 4.18 3.94 3i5aA1 ILE 105 HB 0.09 0.04 -0.26 -0.04 1.89 1.72 3i5aA1 ILE 105 HG12 0.06 0.06 -0.09 -0.04 1.49 1.48 3i5aA1 ILE 105 HG13 0.04 -0.12 -0.16 -0.04 1.21 0.93 3i5aA1 ILE 105 HG23 0.23 0.01 -0.12 -0.04 0.93 1.02 3i5aA1 ILE 105 HD13 0.05 -0.00 -0.06 -0.04 0.88 0.82 3i5aA1 LYS 106 H -0.13 0.45 -0.17 -0.55 8.42 8.01 3i5aA1 LYS 106 HA -0.47 0.11 0.74 -0.75 4.32 3.94 3i5aA1 LYS 106 HB2 -0.49 0.20 0.15 -0.04 1.87 1.68 3i5aA1 LYS 106 HB3 -0.23 0.02 0.07 -0.04 1.79 1.61 3i5aA1 LYS 106 HG2 -0.24 -0.04 0.05 -0.04 1.46 1.20 3i5aA1 LYS 106 HG3 -1.27 -0.00 0.02 -0.04 1.46 0.17 3i5aA1 LYS 106 HD2 -0.18 0.03 0.02 -0.04 1.69 1.51 3i5aA1 LYS 106 HD3 -0.15 -0.01 -0.04 -0.04 1.68 1.43 3i5aA1 LYS 106 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3i5aA1 LYS 106 HE3 0.15 -0.01 0.04 -0.04 2.99 3.13 3i5aA1 SER 107 H -0.04 0.34 -0.02 -0.55 8.46 8.19 3i5aA1 SER 107 HA -0.01 0.11 0.43 -0.75 4.49 4.26 3i5aA1 SER 107 HB2 -0.03 0.04 0.06 -0.04 3.95 3.97 3i5aA1 SER 107 HB3 -0.04 0.02 0.08 -0.04 3.93 3.95 3i5aA1 ALA 108 H 0.06 0.84 -0.04 -0.55 8.40 8.71 3i5aA1 ALA 108 HA 0.08 0.06 0.56 -0.75 4.34 4.28 3i5aA1 ALA 108 HB3 0.06 -0.04 0.05 -0.04 1.41 1.43 3i5aA1 ALA 109 H 0.17 0.27 -0.45 -0.55 8.40 7.85 3i5aA1 ALA 109 HA 0.09 -0.05 0.37 -0.75 4.34 4.00 3i5aA1 ALA 109 HB3 0.26 0.12 0.11 -0.04 1.41 1.86 3i5aA1 PHE 110 H 0.54 0.30 -0.40 -0.55 8.34 8.23 3i5aA1 PHE 110 HA 0.05 0.29 0.44 -0.75 4.62 4.64 3i5aA1 PHE 110 HB2 0.02 0.04 0.05 -0.04 3.15 3.22 3i5aA1 PHE 110 HB3 0.03 0.02 -0.02 -0.04 3.06 3.05 3i5aA1 PHE 110 HD2 0.03 0.25 0.02 -0.04 7.28 7.54 3i5aA1 PHE 110 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 3i5aA1 PHE 110 HZ 0.06 -0.08 -0.14 -0.04 7.32 7.12 3i5aA1 ALA 111 H 0.18 0.39 -0.05 -0.55 8.40 8.37 3i5aA1 ALA 111 HA 0.09 0.04 0.50 -0.75 4.34 4.21 3i5aA1 ALA 111 HB3 0.06 -0.04 0.13 -0.04 1.41 1.52 3i5aA1 ALA 112 H 0.07 0.57 -0.42 -0.55 8.40 8.07 3i5aA1 ALA 112 HA 0.04 0.08 0.56 -0.75 4.34 4.26 3i5aA1 ALA 112 HB3 0.03 -0.04 -0.01 -0.04 1.41 1.35 3i5aA1 GLY 113 H 0.05 0.25 -0.36 -0.55 8.43 7.82 3i5aA1 GLY 113 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 3i5aA1 GLY 113 HA3 0.03 0.18 0.84 -0.51 4.01 4.55 3i5aA1 ALA 114 H -0.05 0.39 0.09 -0.55 8.40 8.29 3i5aA1 ALA 114 HA -0.11 0.00 0.45 -0.75 4.34 3.92 3i5aA1 ALA 114 HB3 -0.24 -0.07 -0.09 -0.04 1.41 0.97 3i5aA1 ASN 115 H -0.19 0.65 0.47 -0.55 8.53 8.92 3i5aA1 ASN 115 HA -0.07 0.21 0.91 -0.75 4.76 5.05 3i5aA1 ASN 115 HB2 -0.07 -0.06 0.03 -0.04 2.88 2.74 3i5aA1 ASN 115 HB3 0.17 -0.04 0.16 -0.04 2.79 3.04 3i5aA1 ASN 115 HD21 0.06 0.09 0.01 -0.04 7.03 7.15 3i5aA1 ASN 115 HD22 0.10 -0.07 0.05 -0.04 7.74 7.78 3i5aA1 ASP 116 H -0.27 0.23 0.34 -0.55 8.40 8.16 3i5aA1 ASP 116 HA 0.02 0.15 0.48 -0.75 4.63 4.53 3i5aA1 ASP 116 HB2 -0.15 -0.07 0.00 -0.04 2.71 2.45 3i5aA1 ASP 116 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.61 3i5aA1 TYR 117 H 0.17 0.24 0.04 -0.55 8.29 8.19 3i5aA1 TYR 117 HA -0.03 0.19 0.84 -0.75 4.56 4.81 3i5aA1 TYR 117 HB2 0.09 0.05 -0.11 -0.04 3.06 3.05 3i5aA1 TYR 117 HB3 0.17 -0.01 0.16 -0.04 2.98 3.26 3i5aA1 TYR 117 HD2 0.05 0.00 -0.07 -0.04 7.15 7.09 3i5aA1 TYR 117 HE2 0.04 0.13 -0.15 -0.04 6.85 6.83 3i5aA1 LEU 118 H -0.16 0.90 0.33 -0.55 8.37 8.88 3i5aA1 LEU 118 HA 0.06 0.17 0.94 -0.75 4.35 4.77 3i5aA1 LEU 118 HB2 -0.05 0.02 -0.02 -0.04 1.64 1.55 3i5aA1 LEU 118 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 3i5aA1 LEU 118 HG -0.01 0.02 -0.13 -0.04 1.64 1.48 3i5aA1 LEU 118 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3i5aA1 LEU 118 HD23 0.06 0.01 -0.26 -0.04 0.89 0.66 3i5aA1 VAL 119 H 0.03 0.15 0.15 -0.55 8.24 8.02 3i5aA1 VAL 119 HA -0.02 0.35 0.93 -0.75 4.13 4.63 3i5aA1 VAL 119 HB 0.03 -0.05 0.10 -0.04 2.12 2.16 3i5aA1 VAL 119 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 3i5aA1 VAL 119 HG23 0.09 0.05 -0.04 -0.04 0.95 1.00 3i5aA1 LYS 120 H -0.03 0.37 0.20 -0.55 8.42 8.41 3i5aA1 LYS 120 HA -0.02 -0.01 0.25 -0.75 4.32 3.78 3i5aA1 LYS 120 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.89 3i5aA1 LYS 120 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.72 3i5aA1 LYS 120 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 3i5aA1 LYS 120 HG3 -0.03 0.10 -0.01 -0.04 1.46 1.49 3i5aA1 LYS 120 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 3i5aA1 LYS 120 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 3i5aA1 LYS 120 HE2 -0.03 0.09 -0.14 -0.04 2.99 2.87 3i5aA1 LYS 120 HE3 -0.02 0.00 -0.17 -0.04 2.99 2.76 3i5aA1 LEU 121 H -0.01 0.19 0.18 -0.55 8.37 8.19 3i5aA1 LEU 121 HA -0.01 0.09 0.40 -0.75 4.35 4.07 3i5aA1 LEU 121 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 3i5aA1 LEU 121 HB3 -0.02 0.15 -0.01 -0.04 1.64 1.71 3i5aA1 LEU 121 HG -0.03 -0.14 -0.02 -0.04 1.64 1.41 3i5aA1 LEU 121 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 3i5aA1 LEU 121 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.75 3i5aA1 PRO 122 HA 0.00 0.10 0.59 -0.51 4.44 4.63 3i5aA1 PRO 122 HB2 0.01 -0.06 0.09 -0.04 2.28 2.28 3i5aA1 PRO 122 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 3i5aA1 PRO 122 HG2 0.01 0.01 -0.11 -0.04 2.03 1.90 3i5aA1 PRO 122 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 3i5aA1 PRO 122 HD2 -0.01 0.04 0.08 -0.04 3.68 3.76 3i5aA1 PRO 122 HD3 0.00 0.16 0.08 -0.04 3.65 3.85 3i5aA1 ASP 123 H 0.00 0.06 0.19 -0.55 8.40 8.10 3i5aA1 ASP 123 HA -0.01 0.23 0.51 -0.75 4.63 4.61 3i5aA1 ASP 123 HB2 0.00 -0.00 0.20 -0.04 2.71 2.87 3i5aA1 ASP 123 HB3 0.00 -0.08 0.10 -0.04 2.70 2.69 3i5aA1 ASN 124 H -0.00 0.23 0.14 -0.55 8.53 8.35 3i5aA1 ASN 124 HA 0.01 0.10 0.25 -0.75 4.76 4.37 3i5aA1 ASN 124 HB2 -0.00 -0.00 0.12 -0.04 2.88 2.96 3i5aA1 ASN 124 HB3 0.02 0.14 0.22 -0.04 2.79 3.13 3i5aA1 ASN 124 HD21 -0.06 0.03 0.01 -0.04 7.03 6.96 3i5aA1 ASN 124 HD22 -0.05 0.05 0.06 -0.04 7.74 7.75 3i5aA1 ILE 125 H 0.02 -0.04 -0.85 -0.55 8.25 6.83 3i5aA1 ILE 125 HA 0.04 0.28 0.90 -0.75 4.18 4.64 3i5aA1 ILE 125 HB 0.02 -0.08 0.07 -0.04 1.89 1.86 3i5aA1 ILE 125 HG12 0.02 0.03 -0.01 -0.04 1.49 1.49 3i5aA1 ILE 125 HG13 0.03 0.07 0.03 -0.04 1.21 1.29 3i5aA1 ILE 125 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 3i5aA1 ILE 125 HD13 0.03 0.03 -0.22 -0.04 0.88 0.69 3i5aA1 GLU 126 H 0.02 0.09 0.07 -0.55 8.60 8.24 3i5aA1 GLU 126 HA 0.02 0.09 0.47 -0.75 4.29 4.11 3i5aA1 GLU 126 HB2 0.01 0.02 0.14 -0.04 2.09 2.21 3i5aA1 GLU 126 HB3 0.01 0.00 0.10 -0.04 1.99 2.07 3i5aA1 GLU 126 HG2 0.02 0.00 -0.10 -0.04 2.34 2.23 3i5aA1 GLU 126 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 3i5aA1 LEU 127 H 0.02 0.37 -0.31 -0.55 8.37 7.91 3i5aA1 LEU 127 HA 0.03 0.05 0.28 -0.75 4.35 3.96 3i5aA1 LEU 127 HB2 0.01 0.09 -0.17 -0.04 1.64 1.53 3i5aA1 LEU 127 HB3 0.02 -0.04 -0.11 -0.04 1.64 1.47 3i5aA1 LEU 127 HG 0.02 0.05 -0.35 -0.04 1.64 1.33 3i5aA1 LEU 127 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3i5aA1 LEU 127 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.68 3i5aA1 VAL 128 H 0.05 0.17 -0.45 -0.55 8.24 7.46 3i5aA1 VAL 128 HA 0.05 0.08 0.46 -0.75 4.13 3.97 3i5aA1 VAL 128 HB -0.05 0.00 0.00 -0.04 2.12 2.04 3i5aA1 VAL 128 HG13 0.21 0.04 0.01 -0.04 0.97 1.19 3i5aA1 VAL 128 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.94 3i5aA1 ALA 129 H 0.03 0.65 -0.11 -0.55 8.40 8.42 3i5aA1 ALA 129 HA 0.03 0.04 0.36 -0.75 4.34 4.02 3i5aA1 ALA 129 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 3i5aA1 ARG 130 H 0.05 0.57 -0.09 -0.55 8.46 8.44 3i5aA1 ARG 130 HA 0.11 -0.01 0.33 -0.75 4.34 4.02 3i5aA1 ARG 130 HB2 0.07 0.10 0.07 -0.04 1.90 2.09 3i5aA1 ARG 130 HB3 0.12 -0.05 -0.06 -0.04 1.80 1.78 3i5aA1 ARG 130 HG2 0.03 -0.04 0.12 -0.04 1.67 1.74 3i5aA1 ARG 130 HG3 0.04 -0.07 -0.01 -0.04 1.67 1.59 3i5aA1 ARG 130 HD2 0.10 -0.00 -0.01 -0.04 3.22 3.27 3i5aA1 ARG 130 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 3i5aA1 ILE 131 H 0.08 0.43 -0.37 -0.55 8.25 7.84 3i5aA1 ILE 131 HA 0.10 -0.01 0.39 -0.75 4.18 3.91 3i5aA1 ILE 131 HB 0.06 0.08 0.15 -0.04 1.89 2.14 3i5aA1 ILE 131 HG12 0.04 -0.05 -0.09 -0.04 1.49 1.35 3i5aA1 ILE 131 HG13 0.05 0.01 -0.02 -0.04 1.21 1.21 3i5aA1 ILE 131 HG23 0.06 -0.00 -0.24 -0.04 0.93 0.70 3i5aA1 ILE 131 HD13 0.06 -0.03 -0.18 -0.04 0.88 0.69 3i5aA1 ARG 132 H 0.07 0.93 -0.02 -0.55 8.46 8.88 3i5aA1 ARG 132 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 3i5aA1 ARG 132 HB2 0.02 0.16 0.10 -0.04 1.90 2.14 3i5aA1 ARG 132 HB3 0.05 0.05 0.11 -0.04 1.80 1.97 3i5aA1 ARG 132 HG2 0.00 -0.06 -0.04 -0.04 1.67 1.53 3i5aA1 ARG 132 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 3i5aA1 ARG 132 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.10 3i5aA1 ARG 132 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 3i5aA1 TYR 133 H 0.19 0.53 -0.25 -0.55 8.29 8.20 3i5aA1 TYR 133 HA -0.03 0.02 0.41 -0.75 4.56 4.21 3i5aA1 TYR 133 HB2 -0.03 -0.02 0.04 -0.04 3.06 3.00 3i5aA1 TYR 133 HB3 -0.06 0.07 0.15 -0.04 2.98 3.10 3i5aA1 TYR 133 HD2 -0.36 0.01 -0.11 -0.04 7.15 6.65 3i5aA1 TYR 133 HE2 -0.15 0.00 -0.04 -0.04 6.85 6.62 3i5aA1 HIS 134 H 0.32 0.48 0.07 -0.55 8.41 8.73 3i5aA1 HIS 134 HA 0.07 -0.00 0.48 -0.75 4.63 4.42 3i5aA1 HIS 134 HB2 0.07 0.07 0.14 -0.04 3.26 3.49 3i5aA1 HIS 134 HB3 0.04 0.03 0.04 -0.04 3.20 3.26 3i5aA1 HIS 134 HD2 0.09 0.02 0.02 -0.04 6.97 7.05 3i5aA1 HIS 134 HE1 0.03 -0.07 -0.04 -0.04 7.75 7.63 3i5aA1 SER 135 H 0.12 0.59 -0.17 -0.55 8.46 8.45 3i5aA1 SER 135 HA 0.06 0.25 0.40 -0.75 4.49 4.45 3i5aA1 SER 135 HB2 0.06 0.33 0.08 -0.04 3.95 4.38 3i5aA1 SER 135 HB3 0.04 0.07 0.07 -0.04 3.93 4.07 3i5aA1 ARG 136 H -0.01 0.53 -0.12 -0.55 8.46 8.31 3i5aA1 ARG 136 HA -0.02 0.02 0.32 -0.75 4.34 3.91 3i5aA1 ARG 136 HB2 -0.03 0.09 0.20 -0.04 1.90 2.12 3i5aA1 ARG 136 HB3 -0.12 0.05 0.18 -0.04 1.80 1.87 3i5aA1 ARG 136 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.53 3i5aA1 ARG 136 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.66 3i5aA1 ARG 136 HD2 -0.06 -0.06 -0.01 -0.04 3.22 3.04 3i5aA1 ARG 136 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.10 3i5aA1 SER 137 H -0.15 0.50 -0.21 -0.55 8.46 8.05 3i5aA1 SER 137 HA -0.14 -0.03 0.55 -0.75 4.49 4.11 3i5aA1 SER 137 HB2 -0.18 -0.09 0.10 -0.04 3.95 3.74 3i5aA1 SER 137 HB3 -0.34 0.11 0.17 -0.04 3.93 3.83 3i5aA1 TYR 138 H 0.12 0.66 0.13 -0.55 8.29 8.65 3i5aA1 TYR 138 HA -0.03 -0.02 0.48 -0.75 4.56 4.24 3i5aA1 TYR 138 HB2 -0.01 0.06 0.33 -0.04 3.06 3.40 3i5aA1 TYR 138 HB3 -0.02 0.17 0.36 -0.04 2.98 3.45 3i5aA1 TYR 138 HD2 -0.02 0.13 0.03 -0.04 7.15 7.24 3i5aA1 TYR 138 HE2 -0.02 -0.07 -0.25 -0.04 6.85 6.47 3i5aA1 MET 139 H 0.08 0.70 -0.07 -0.55 8.47 8.63 3i5aA1 MET 139 HA -0.06 -0.00 0.42 -0.75 4.52 4.12 3i5aA1 MET 139 HB2 -0.01 0.12 0.20 -0.04 2.15 2.42 3i5aA1 MET 139 HB3 -0.03 -0.09 0.03 -0.04 2.03 1.90 3i5aA1 MET 139 HG2 0.07 0.06 0.03 -0.04 2.63 2.75 3i5aA1 MET 139 HG3 0.02 0.11 0.03 -0.04 2.56 2.68 3i5aA1 MET 139 HE3 0.10 -0.01 -0.02 -0.04 2.10 2.13 3i5aA1 THR 140 H -0.08 0.57 -0.07 -0.55 8.28 8.15 3i5aA1 THR 140 HA -0.09 -0.05 0.49 -0.75 4.39 3.99 3i5aA1 THR 140 HB -0.07 -0.11 0.15 -0.04 4.32 4.24 3i5aA1 THR 140 HG23 -0.07 0.15 0.15 -0.04 1.22 1.41 3i5aA1 LEU 141 H -0.15 0.63 -0.16 -0.55 8.37 8.14 3i5aA1 LEU 141 HA -0.15 -0.04 0.69 -0.75 4.35 4.10 3i5aA1 LEU 141 HB2 -0.11 -0.04 0.12 -0.04 1.64 1.58 3i5aA1 LEU 141 HB3 -0.28 0.26 0.28 -0.04 1.64 1.86 3i5aA1 LEU 141 HG -0.23 -0.01 -0.31 -0.04 1.64 1.05 3i5aA1 LEU 141 HD13 -0.11 -0.04 0.08 -0.04 0.93 0.81 3i5aA1 LEU 141 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 3i5aA1 LEU 142 H -0.33 0.73 0.02 -0.55 8.37 8.24 3i5aA1 LEU 142 HA -0.22 -0.01 0.49 -0.75 4.35 3.85 3i5aA1 LEU 142 HB2 -0.19 0.32 0.27 -0.04 1.64 2.00 3i5aA1 LEU 142 HB3 -0.14 -0.11 0.04 -0.04 1.64 1.39 3i5aA1 LEU 142 HG -0.67 0.13 -0.00 -0.04 1.64 1.05 3i5aA1 LEU 142 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3i5aA1 LEU 142 HD23 -0.37 -0.03 -0.01 -0.04 0.89 0.44 3i5aA1 GLN 143 H -0.13 0.45 -0.10 -0.55 8.47 8.14 3i5aA1 GLN 143 HA -0.07 0.00 0.36 -0.75 4.36 3.89 3i5aA1 GLN 143 HB2 -0.08 0.08 0.17 -0.04 2.15 2.28 3i5aA1 GLN 143 HB3 -0.06 -0.07 0.04 -0.04 2.02 1.89 3i5aA1 GLN 143 HG2 -0.06 -0.05 0.03 -0.04 2.40 2.29 3i5aA1 GLN 143 HG3 -0.08 0.45 0.05 -0.04 2.39 2.77 3i5aA1 GLN 143 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.83 3i5aA1 GLN 143 HE22 -0.04 0.06 -0.14 -0.04 7.69 7.53 3i5aA1 ARG 144 H -0.15 0.63 -0.10 -0.55 8.46 8.29 3i5aA1 ARG 144 HA -0.16 -0.02 0.49 -0.75 4.34 3.90 3i5aA1 ARG 144 HB2 -0.17 0.12 0.21 -0.04 1.90 2.01 3i5aA1 ARG 144 HB3 -0.27 0.11 0.16 -0.04 1.80 1.76 3i5aA1 ARG 144 HG2 -0.71 -0.09 0.02 -0.04 1.67 0.85 3i5aA1 ARG 144 HG3 -0.20 -0.03 0.06 -0.04 1.67 1.46 3i5aA1 ARG 144 HD2 -0.36 -0.05 -0.01 -0.04 3.22 2.76 3i5aA1 ARG 144 HD3 -0.20 0.02 0.02 -0.04 3.22 3.02 3i5aA1 ASP 145 H -0.20 0.54 -0.21 -0.55 8.40 7.99 3i5aA1 ASP 145 HA -0.20 -0.02 0.51 -0.75 4.63 4.16 3i5aA1 ASP 145 HB2 -0.12 0.19 0.21 -0.04 2.71 2.95 3i5aA1 ASP 145 HB3 -0.06 -0.06 0.02 -0.04 2.70 2.55 3i5aA1 GLU 146 H -0.08 0.76 0.02 -0.55 8.60 8.75 3i5aA1 GLU 146 HA -0.01 -0.03 0.48 -0.75 4.29 3.98 3i5aA1 GLU 146 HB2 -0.05 0.15 0.21 -0.04 2.09 2.37 3i5aA1 GLU 146 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 3i5aA1 GLU 146 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.29 3i5aA1 GLU 146 HG3 -0.03 0.06 0.06 -0.04 2.34 2.38 3i5aA1 ALA 147 H -0.03 0.69 -0.19 -0.55 8.40 8.33 3i5aA1 ALA 147 HA 0.04 -0.06 0.39 -0.75 4.34 3.96 3i5aA1 ALA 147 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 3i5aA1 TYR 148 H 0.15 0.68 -0.06 -0.55 8.29 8.51 3i5aA1 TYR 148 HA -0.01 -0.05 0.44 -0.75 4.56 4.18 3i5aA1 TYR 148 HB2 -0.02 0.19 0.26 -0.04 3.06 3.46 3i5aA1 TYR 148 HB3 -0.01 -0.06 0.02 -0.04 2.98 2.89 3i5aA1 TYR 148 HD2 -0.01 -0.06 -0.00 -0.04 7.15 7.04 3i5aA1 TYR 148 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.77 3i5aA1 ARG 149 H 0.10 0.57 -0.15 -0.55 8.46 8.43 3i5aA1 ARG 149 HA 0.04 -0.00 0.49 -0.75 4.34 4.11 3i5aA1 ARG 149 HB2 0.03 0.23 0.26 -0.04 1.90 2.37 3i5aA1 ARG 149 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 3i5aA1 ARG 149 HG2 0.03 -0.06 0.05 -0.04 1.67 1.65 3i5aA1 ARG 149 HG3 0.04 0.09 0.06 -0.04 1.67 1.81 3i5aA1 ARG 149 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 3i5aA1 ARG 149 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 3i5aA1 ALA 150 H 0.03 0.62 0.07 -0.55 8.40 8.58 3i5aA1 ALA 150 HA 0.01 -0.04 0.37 -0.75 4.34 3.93 3i5aA1 ALA 150 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3i5aA1 LEU 151 H 0.04 0.82 -0.13 -0.55 8.37 8.56 3i5aA1 LEU 151 HA 0.00 -0.04 0.54 -0.75 4.35 4.10 3i5aA1 LEU 151 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 3i5aA1 LEU 151 HB3 -0.00 0.13 0.12 -0.04 1.64 1.85 3i5aA1 LEU 151 HG -0.04 -0.00 -0.13 -0.04 1.64 1.42 3i5aA1 LEU 151 HD13 -0.01 -0.04 0.09 -0.04 0.93 0.93 3i5aA1 LEU 151 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 3i5aA1 ARG 152 H 0.00 0.62 -0.10 -0.55 8.46 8.42 3i5aA1 ARG 152 HA -0.03 -0.04 0.42 -0.75 4.34 3.94 3i5aA1 ARG 152 HB2 -0.02 0.18 0.22 -0.04 1.90 2.24 3i5aA1 ARG 152 HB3 -0.00 0.09 0.17 -0.04 1.80 2.02 3i5aA1 ARG 152 HG2 -0.01 -0.06 -0.00 -0.04 1.67 1.55 3i5aA1 ARG 152 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.63 3i5aA1 ARG 152 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 3i5aA1 ARG 152 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 3i5aA1 VAL 153 H 0.00 0.52 -0.17 -0.55 8.24 8.04 3i5aA1 VAL 153 HA -0.00 0.03 0.49 -0.75 4.13 3.89 3i5aA1 VAL 153 HB 0.00 0.16 0.22 -0.04 2.12 2.46 3i5aA1 VAL 153 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 3i5aA1 VAL 153 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 3i5aA1 SER 154 H 0.00 0.65 0.11 -0.55 8.46 8.67 3i5aA1 SER 154 HA -0.00 -0.03 0.41 -0.75 4.49 4.11 3i5aA1 SER 154 HB2 -0.00 0.14 0.24 -0.04 3.95 4.29 3i5aA1 SER 154 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.86 3i5aA1 GLN 155 H -0.01 0.78 -0.18 -0.55 8.47 8.52 3i5aA1 GLN 155 HA -0.01 -0.03 0.43 -0.75 4.36 3.99 3i5aA1 GLN 155 HB2 -0.02 0.14 0.14 -0.04 2.15 2.38 3i5aA1 GLN 155 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.92 3i5aA1 GLN 155 HG2 -0.02 -0.00 0.08 -0.04 2.40 2.43 3i5aA1 GLN 155 HG3 -0.03 -0.02 -0.03 -0.04 2.39 2.27 3i5aA1 GLN 155 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 3i5aA1 GLN 155 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 3i5aA1 GLN 156 H -0.01 0.57 -0.23 -0.55 8.47 8.25 3i5aA1 GLN 156 HA -0.01 0.02 0.78 -0.75 4.36 4.40 3i5aA1 GLN 156 HB2 -0.01 0.36 0.26 -0.04 2.15 2.72 3i5aA1 GLN 156 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.03 3i5aA1 GLN 156 HG2 -0.01 0.00 0.06 -0.04 2.40 2.42 3i5aA1 GLN 156 HG3 -0.01 -0.08 0.12 -0.04 2.39 2.39 3i5aA1 GLN 156 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 3i5aA1 GLN 156 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 3i5aA1 GLN 157 H -0.00 0.44 -0.24 -0.55 8.47 8.12 3i5aA1 GLN 157 HA -0.00 0.08 0.82 -0.75 4.36 4.51 3i5aA1 GLN 157 HB2 -0.00 0.04 0.07 -0.04 2.15 2.22 3i5aA1 GLN 157 HB3 -0.00 0.14 0.20 -0.04 2.02 2.32 3i5aA1 GLN 157 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 3i5aA1 GLN 157 HG3 -0.00 -0.05 -0.08 -0.04 2.39 2.21 3i5aA1 GLN 157 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 3i5aA1 GLN 157 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 3i5aA1 LEU 158 H -0.00 0.63 0.12 -0.55 8.37 8.57 3i5aA1 LEU 158 HA -0.00 0.01 0.52 -0.75 4.35 4.12 3i5aA1 LEU 158 HB2 -0.00 0.13 0.17 -0.04 1.64 1.89 3i5aA1 LEU 158 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.65 3i5aA1 LEU 158 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 3i5aA1 LEU 158 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 3i5aA1 LEU 158 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.84 3i5aA1 LEU 159 H -0.01 0.23 -0.40 -0.55 8.37 7.65 3i5aA1 LEU 159 HA -0.01 0.05 0.44 -0.75 4.35 4.08 3i5aA1 LEU 159 HB2 -0.01 0.14 0.33 -0.04 1.64 2.06 3i5aA1 LEU 159 HB3 -0.01 0.13 0.14 -0.04 1.64 1.86 3i5aA1 LEU 159 HG -0.01 0.01 0.05 -0.04 1.64 1.65 3i5aA1 LEU 159 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.93 3i5aA1 LEU 159 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 3i5aA1 ASP 160 H -0.00 0.35 -0.19 -0.55 8.40 8.01 3i5aA1 ASP 160 HA -0.00 0.03 0.43 -0.75 4.63 4.33 3i5aA1 ASP 160 HB2 -0.00 0.12 0.16 -0.04 2.71 2.94 3i5aA1 ASP 160 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 3i5aA1 THR 161 H -0.00 0.57 -0.16 -0.55 8.28 8.13 3i5aA1 THR 161 HA -0.00 -0.03 0.41 -0.75 4.39 4.01 3i5aA1 THR 161 HB -0.00 0.05 0.13 -0.04 4.32 4.46 3i5aA1 THR 161 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.11 3i5aA1 ASN 162 H -0.00 0.48 -0.56 -0.55 8.53 7.90 3i5aA1 ASN 162 HA -0.00 -0.01 0.41 -0.75 4.76 4.41 3i5aA1 ASN 162 HB2 -0.00 0.21 0.16 -0.04 2.88 3.21 3i5aA1 ASN 162 HB3 -0.00 -0.09 0.03 -0.04 2.79 2.68 3i5aA1 ASN 162 HD21 -0.00 -0.11 -0.03 -0.04 7.03 6.84 3i5aA1 ASN 162 HD22 -0.00 -0.04 -0.00 -0.04 7.74 7.65 3i5aA1 LEU 163 H -0.01 0.30 -0.05 -0.55 8.37 8.07 3i5aA1 LEU 163 HA -0.01 0.02 0.48 -0.75 4.35 4.09 3i5aA1 LEU 163 HB2 -0.00 0.09 0.24 -0.04 1.64 1.93 3i5aA1 LEU 163 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.60 3i5aA1 LEU 163 HG -0.00 0.09 0.07 -0.04 1.64 1.76 3i5aA1 LEU 163 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 3i5aA1 LEU 163 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3i5aA1 VAL 164 H -0.01 0.52 -0.04 -0.55 8.24 8.17 3i5aA1 VAL 164 HA -0.01 0.02 0.30 -0.75 4.13 3.68 3i5aA1 VAL 164 HB -0.00 0.13 0.14 -0.04 2.12 2.35 3i5aA1 VAL 164 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 3i5aA1 VAL 164 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 3i5aA1 LEU 165 H -0.01 0.47 -0.02 -0.55 8.37 8.27 3i5aA1 LEU 165 HA -0.01 -0.00 0.30 -0.75 4.35 3.89 3i5aA1 LEU 165 HB2 -0.00 0.10 0.06 -0.04 1.64 1.76 3i5aA1 LEU 165 HB3 -0.00 -0.06 0.12 -0.04 1.64 1.65 3i5aA1 LEU 165 HG -0.00 0.21 0.11 -0.04 1.64 1.92 3i5aA1 LEU 165 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 3i5aA1 LEU 165 HD23 -0.00 -0.04 -0.00 -0.04 0.89 0.81 3i5aA1 GLN 166 H -0.01 0.43 -0.64 -0.55 8.47 7.70 3i5aA1 GLN 166 HA -0.03 0.01 0.75 -0.75 4.36 4.34 3i5aA1 GLN 166 HB2 -0.01 0.46 0.29 -0.04 2.15 2.84 3i5aA1 GLN 166 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 3i5aA1 GLN 166 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.30 3i5aA1 GLN 166 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 3i5aA1 GLN 166 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.86 3i5aA1 GLN 166 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.64 3i5aA1 ARG 167 H -0.02 0.74 0.24 -0.55 8.46 8.87 3i5aA1 ARG 167 HA -0.03 0.02 0.41 -0.75 4.34 4.00 3i5aA1 ARG 167 HB2 -0.01 0.06 0.01 -0.04 1.90 1.91 3i5aA1 ARG 167 HB3 -0.01 -0.03 0.12 -0.04 1.80 1.83 3i5aA1 ARG 167 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.64 3i5aA1 ARG 167 HG3 -0.01 0.19 0.14 -0.04 1.67 1.94 3i5aA1 ARG 167 HD2 -0.01 -0.03 -0.18 -0.04 3.22 2.96 3i5aA1 ARG 167 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 3i5aA1 LEU 168 H -0.02 -0.08 -1.30 -0.55 8.37 6.41 3i5aA1 LEU 168 HA -0.01 0.21 0.90 -0.75 4.35 4.69 3i5aA1 LEU 168 HB2 -0.01 -0.02 -0.19 -0.04 1.64 1.39 3i5aA1 LEU 168 HB3 -0.01 0.18 -0.03 -0.04 1.64 1.73 3i5aA1 LEU 168 HG -0.00 -0.04 0.03 -0.04 1.64 1.59 3i5aA1 LEU 168 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 3i5aA1 LEU 168 HD23 -0.00 -0.01 -0.25 -0.04 0.89 0.58 3i5aA1 MET 169 H -0.02 0.45 0.08 -0.55 8.47 8.43 3i5aA1 MET 169 HA -0.01 0.02 0.53 -0.75 4.52 4.31 3i5aA1 MET 169 HB2 -0.01 0.71 0.42 -0.04 2.15 3.22 3i5aA1 MET 169 HB3 -0.02 -0.07 0.10 -0.04 2.03 2.00 3i5aA1 MET 169 HG2 0.00 -0.02 0.07 -0.04 2.63 2.64 3i5aA1 MET 169 HG3 0.01 -0.08 0.04 -0.04 2.56 2.49 3i5aA1 MET 169 HE3 0.01 -0.02 0.04 -0.04 2.10 2.08 3i5aA1 ASN 170 H -0.07 0.36 0.01 -0.55 8.53 8.29 3i5aA1 ASN 170 HA -0.08 0.02 0.71 -0.75 4.76 4.66 3i5aA1 ASN 170 HB2 -0.23 0.20 0.08 -0.04 2.88 2.89 3i5aA1 ASN 170 HB3 -0.77 -0.04 0.11 -0.04 2.79 2.05 3i5aA1 ASN 170 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.93 3i5aA1 ASN 170 HD22 -0.16 0.06 0.03 -0.04 7.74 7.62 3i5aA1 SER 171 H -0.04 0.13 -0.38 -0.55 8.46 7.62 3i5aA1 SER 171 HA -0.01 0.20 0.98 -0.75 4.49 4.90 3i5aA1 SER 171 HB2 -0.03 0.10 -0.16 -0.04 3.95 3.82 3i5aA1 SER 171 HB3 -0.01 0.06 -0.16 -0.04 3.93 3.78 3i5aA1 ASP 172 H 0.02 0.66 -0.05 -0.55 8.40 8.48 3i5aA1 ASP 172 HA 0.00 0.03 0.70 -0.75 4.63 4.61 3i5aA1 ASP 172 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.70 3i5aA1 ASP 172 HB3 0.03 0.27 -0.01 -0.04 2.70 2.95 3i5aA1 GLY 173 H 0.00 0.13 0.17 -0.55 8.43 8.19 3i5aA1 GLY 173 HA2 0.01 0.19 0.22 -0.51 4.01 3.91 3i5aA1 GLY 173 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 3i5aA1 LEU 174 H 0.02 -0.02 -0.11 -0.55 8.37 7.71 3i5aA1 LEU 174 HA 0.02 0.11 0.30 -0.75 4.35 4.03 3i5aA1 LEU 174 HB2 0.03 -0.04 0.09 -0.04 1.64 1.67 3i5aA1 LEU 174 HB3 0.03 -0.08 0.07 -0.04 1.64 1.61 3i5aA1 LEU 174 HG 0.05 0.09 -0.26 -0.04 1.64 1.48 3i5aA1 LEU 174 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 3i5aA1 LEU 174 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 3i5aA1 THR 175 H 0.04 -0.06 -0.16 -0.55 8.28 7.55 3i5aA1 THR 175 HA 0.04 0.24 0.81 -0.75 4.39 4.73 3i5aA1 THR 175 HB 0.11 0.07 0.06 -0.04 4.32 4.51 3i5aA1 THR 175 HG23 0.19 -0.01 -0.13 -0.04 1.22 1.22 3i5aA1 GLY 176 H 0.03 0.36 -0.03 -0.55 8.43 8.24 3i5aA1 GLY 176 HA2 0.01 0.08 0.31 -0.51 4.01 3.91 3i5aA1 GLY 176 HA3 0.01 0.11 0.57 -0.51 4.01 4.19 3i5aA1 LEU 177 H 0.05 -0.08 -0.58 -0.55 8.37 7.21 3i5aA1 LEU 177 HA 0.04 0.14 0.46 -0.75 4.35 4.23 3i5aA1 LEU 177 HB2 0.12 -0.15 -0.05 -0.04 1.64 1.51 3i5aA1 LEU 177 HB3 0.10 0.07 -0.14 -0.04 1.64 1.63 3i5aA1 LEU 177 HG 0.07 -0.01 -0.09 -0.04 1.64 1.58 3i5aA1 LEU 177 HD13 0.20 -0.02 -0.13 -0.04 0.93 0.93 3i5aA1 LEU 177 HD23 0.01 0.06 -0.04 -0.04 0.89 0.88 3i5aA1 SER 178 H 0.07 0.50 0.35 -0.55 8.46 8.84 3i5aA1 SER 178 HA 0.06 0.32 0.71 -0.75 4.49 4.82 3i5aA1 SER 178 HB2 0.17 -0.05 0.06 -0.04 3.95 4.09 3i5aA1 SER 178 HB3 0.33 -0.10 0.14 -0.04 3.93 4.26 3i5aA1 ASN 179 H 0.10 0.36 0.08 -0.55 8.53 8.53 3i5aA1 ASN 179 HA 0.03 0.23 0.92 -0.75 4.76 5.18 3i5aA1 ASN 179 HB2 0.01 -0.09 0.13 -0.04 2.88 2.88 3i5aA1 ASN 179 HB3 0.02 0.10 -0.32 -0.04 2.79 2.55 3i5aA1 ASN 179 HD21 0.04 0.43 0.10 -0.04 7.03 7.56 3i5aA1 ASN 179 HD22 0.01 -0.01 -0.72 -0.04 7.74 6.98 3i5aA1 ARG 180 H -0.01 0.17 0.15 -0.55 8.46 8.22 3i5aA1 ARG 180 HA 0.03 0.11 0.36 -0.75 4.34 4.07 3i5aA1 ARG 180 HB2 -0.17 0.21 0.12 -0.04 1.90 2.02 3i5aA1 ARG 180 HB3 -0.07 -0.07 0.18 -0.04 1.80 1.80 3i5aA1 ARG 180 HG2 -0.21 0.04 0.04 -0.04 1.67 1.50 3i5aA1 ARG 180 HG3 -0.06 -0.07 -0.21 -0.04 1.67 1.29 3i5aA1 ARG 180 HD2 -0.05 -0.16 0.09 -0.04 3.22 3.07 3i5aA1 ARG 180 HD3 -0.69 0.30 0.14 -0.04 3.22 2.92 3i5aA1 ARG 181 H 0.04 0.16 0.01 -0.55 8.46 8.12 3i5aA1 ARG 181 HA 0.06 0.05 0.37 -0.75 4.34 4.07 3i5aA1 ARG 181 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 3i5aA1 ARG 181 HB3 0.03 -0.00 0.13 -0.04 1.80 1.92 3i5aA1 ARG 181 HG2 0.05 0.07 0.05 -0.04 1.67 1.79 3i5aA1 ARG 181 HG3 0.10 0.04 -0.29 -0.04 1.67 1.48 3i5aA1 ARG 181 HD2 0.05 -0.06 -0.03 -0.04 3.22 3.13 3i5aA1 ARG 181 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 3i5aA1 HIS 182 H 0.19 0.07 -0.39 -0.55 8.41 7.73 3i5aA1 HIS 182 HA 0.07 0.09 0.56 -0.75 4.63 4.60 3i5aA1 HIS 182 HB2 0.05 0.02 0.17 -0.04 3.26 3.46 3i5aA1 HIS 182 HB3 0.07 0.06 0.12 -0.04 3.20 3.41 3i5aA1 HIS 182 HD2 0.07 -0.03 0.06 -0.04 6.97 7.03 3i5aA1 HIS 182 HE1 -0.05 0.07 0.00 -0.04 7.75 7.73 3i5aA1 PHE 183 H 0.28 0.54 -0.14 -0.55 8.34 8.47 3i5aA1 PHE 183 HA 0.01 0.03 0.39 -0.75 4.62 4.29 3i5aA1 PHE 183 HB2 0.08 0.06 -0.02 -0.04 3.15 3.23 3i5aA1 PHE 183 HB3 0.07 0.13 0.19 -0.04 3.06 3.41 3i5aA1 PHE 183 HD2 0.12 0.05 -0.16 -0.04 7.28 7.25 3i5aA1 PHE 183 HE2 0.13 -0.03 -0.10 -0.04 7.38 7.33 3i5aA1 PHE 183 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 3i5aA1 ASP 184 H 0.23 0.83 0.02 -0.55 8.40 8.93 3i5aA1 ASP 184 HA 0.05 -0.03 0.29 -0.75 4.63 4.18 3i5aA1 ASP 184 HB2 0.08 0.05 0.14 -0.04 2.71 2.94 3i5aA1 ASP 184 HB3 0.04 -0.02 -0.02 -0.04 2.70 2.66 3i5aA1 GLU 185 H 0.03 0.54 -0.25 -0.55 8.60 8.36 3i5aA1 GLU 185 HA -0.03 -0.00 0.48 -0.75 4.29 3.98 3i5aA1 GLU 185 HB2 0.02 -0.06 0.10 -0.04 2.09 2.11 3i5aA1 GLU 185 HB3 0.05 0.30 0.24 -0.04 1.99 2.54 3i5aA1 GLU 185 HG2 0.00 0.07 -0.42 -0.04 2.34 1.95 3i5aA1 GLU 185 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 3i5aA1 TYR 186 H -0.07 0.93 0.02 -0.55 8.29 8.63 3i5aA1 TYR 186 HA -0.16 0.00 0.49 -0.75 4.56 4.14 3i5aA1 TYR 186 HB2 -0.62 0.03 0.12 -0.04 3.06 2.55 3i5aA1 TYR 186 HB3 -0.33 0.02 0.16 -0.04 2.98 2.78 3i5aA1 TYR 186 HD2 -0.16 -0.03 -0.11 -0.04 7.15 6.81 3i5aA1 TYR 186 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 3i5aA1 LEU 187 H -0.21 0.91 -0.03 -0.55 8.37 8.50 3i5aA1 LEU 187 HA -0.13 0.02 0.41 -0.75 4.35 3.89 3i5aA1 LEU 187 HB2 -0.67 -0.02 0.05 -0.04 1.64 0.96 3i5aA1 LEU 187 HB3 -0.39 0.13 0.05 -0.04 1.64 1.39 3i5aA1 LEU 187 HG -0.10 -0.05 -0.31 -0.04 1.64 1.14 3i5aA1 LEU 187 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3i5aA1 LEU 187 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.61 3i5aA1 GLU 188 H -0.12 0.47 -0.30 -0.55 8.60 8.10 3i5aA1 GLU 188 HA -0.08 -0.06 0.49 -0.75 4.29 3.89 3i5aA1 GLU 188 HB2 -0.09 0.16 0.19 -0.04 2.09 2.31 3i5aA1 GLU 188 HB3 -0.07 0.14 0.13 -0.04 1.99 2.15 3i5aA1 GLU 188 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.24 3i5aA1 GLU 188 HG3 -0.06 -0.00 -0.03 -0.04 2.34 2.21 3i5aA1 LEU 189 H -0.14 0.48 -0.20 -0.55 8.37 7.96 3i5aA1 LEU 189 HA -0.07 0.01 0.48 -0.75 4.35 4.01 3i5aA1 LEU 189 HB2 -0.18 0.17 0.24 -0.04 1.64 1.82 3i5aA1 LEU 189 HB3 -0.31 0.05 0.09 -0.04 1.64 1.43 3i5aA1 LEU 189 HG -0.07 -0.00 0.05 -0.04 1.64 1.58 3i5aA1 LEU 189 HD13 -0.10 0.00 0.00 -0.04 0.93 0.80 3i5aA1 LEU 189 HD23 -0.07 -0.02 0.06 -0.04 0.89 0.82 3i5aA1 GLU 190 H -0.26 0.59 -0.05 -0.55 8.60 8.34 3i5aA1 GLU 190 HA -0.15 0.00 0.34 -0.75 4.29 3.73 3i5aA1 GLU 190 HB2 -0.16 0.07 0.15 -0.04 2.09 2.11 3i5aA1 GLU 190 HB3 -0.05 -0.07 0.00 -0.04 1.99 1.83 3i5aA1 GLU 190 HG2 -0.89 0.09 0.05 -0.04 2.34 1.54 3i5aA1 GLU 190 HG3 -0.10 0.05 0.01 -0.04 2.34 2.26 3i5aA1 TRP 191 H 0.14 0.50 -0.33 -0.55 7.97 7.73 3i5aA1 TRP 191 HA -0.07 0.00 0.50 -0.75 4.62 4.30 3i5aA1 TRP 191 HB2 -0.09 0.08 0.15 -0.04 3.23 3.33 3i5aA1 TRP 191 HB3 -0.11 0.18 0.19 -0.04 3.23 3.45 3i5aA1 TRP 191 HD1 -0.09 0.05 -0.09 -0.04 7.22 7.04 3i5aA1 TRP 191 HE1 -0.05 0.43 -0.03 -0.04 10.20 10.51 3i5aA1 TRP 191 HE3 -0.04 0.07 0.00 -0.04 7.59 7.58 3i5aA1 TRP 191 HZ2 0.00 -0.04 -0.44 -0.04 7.44 6.93 3i5aA1 TRP 191 HZ3 0.00 0.00 -0.05 -0.04 7.13 7.04 3i5aA1 TRP 191 HH2 0.01 -0.02 -0.17 -0.04 7.19 6.97 3i5aA1 ARG 192 H 0.11 0.45 -0.10 -0.55 8.46 8.37 3i5aA1 ARG 192 HA -0.04 -0.01 0.44 -0.75 4.34 3.97 3i5aA1 ARG 192 HB2 -0.01 0.17 0.20 -0.04 1.90 2.22 3i5aA1 ARG 192 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 3i5aA1 ARG 192 HG2 0.12 -0.08 0.06 -0.04 1.67 1.72 3i5aA1 ARG 192 HG3 0.06 0.21 0.14 -0.04 1.67 2.05 3i5aA1 ARG 192 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3i5aA1 ARG 192 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18 3i5aA1 ARG 193 H -0.06 0.56 -0.03 -0.55 8.46 8.38 3i5aA1 ARG 193 HA -0.07 0.02 0.47 -0.75 4.34 4.02 3i5aA1 ARG 193 HB2 -0.08 0.03 0.09 -0.04 1.90 1.89 3i5aA1 ARG 193 HB3 -0.08 0.06 0.11 -0.04 1.80 1.85 3i5aA1 ARG 193 HG2 -0.06 -0.01 -0.17 -0.04 1.67 1.39 3i5aA1 ARG 193 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 3i5aA1 ARG 193 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.09 3i5aA1 ARG 193 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3i5aA1 ALA 194 H -0.13 0.60 -0.26 -0.55 8.40 8.07 3i5aA1 ALA 194 HA -0.12 -0.06 0.35 -0.75 4.34 3.76 3i5aA1 ALA 194 HB3 -0.22 0.05 0.14 -0.04 1.41 1.34 3i5aA1 THR 195 H -0.30 0.52 -0.08 -0.55 8.28 7.87 3i5aA1 THR 195 HA -0.25 0.18 0.51 -0.75 4.39 4.08 3i5aA1 THR 195 HB -0.38 -0.05 -0.27 -0.04 4.32 3.58 3i5aA1 THR 195 HG23 -0.35 0.13 0.05 -0.04 1.22 1.01 3i5aA1 ARG 196 H -0.11 0.49 -0.17 -0.55 8.46 8.11 3i5aA1 ARG 196 HA -0.07 0.02 0.56 -0.75 4.34 4.11 3i5aA1 ARG 196 HB2 -0.06 -0.02 0.13 -0.04 1.90 1.91 3i5aA1 ARG 196 HB3 -0.06 0.08 0.11 -0.04 1.80 1.90 3i5aA1 ARG 196 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.55 3i5aA1 ARG 196 HG3 -0.04 -0.04 0.10 -0.04 1.67 1.66 3i5aA1 ARG 196 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.13 3i5aA1 ARG 196 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 3i5aA1 ASP 197 H -0.09 0.36 -0.24 -0.55 8.40 7.89 3i5aA1 ASP 197 HA -0.05 0.10 0.52 -0.75 4.63 4.44 3i5aA1 ASP 197 HB2 -0.07 -0.03 0.03 -0.04 2.71 2.61 3i5aA1 ASP 197 HB3 -0.05 -0.06 0.08 -0.04 2.70 2.64 3i5aA1 GLN 198 H -0.10 0.25 -0.49 -0.55 8.47 7.59 3i5aA1 GLN 198 HA -0.11 0.06 0.33 -0.75 4.36 3.88 3i5aA1 GLN 198 HB2 -0.05 0.05 -0.01 -0.04 2.15 2.09 3i5aA1 GLN 198 HB3 -0.06 -0.10 0.20 -0.04 2.02 2.02 3i5aA1 GLN 198 HG2 -0.07 0.12 -0.04 -0.04 2.40 2.38 3i5aA1 GLN 198 HG3 -0.05 -0.10 0.02 -0.04 2.39 2.22 3i5aA1 GLN 198 HE21 -0.12 0.20 0.23 -0.04 6.97 7.24 3i5aA1 GLN 198 HE22 -0.11 0.50 0.24 -0.04 7.69 8.29 3i5aA1 ALA 199 H -0.11 0.42 -0.02 -0.55 8.40 8.14 3i5aA1 ALA 199 HA -0.05 0.16 0.71 -0.75 4.34 4.40 3i5aA1 ALA 199 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.29 3i5aA1 GLN 200 H -0.04 0.13 0.07 -0.55 8.47 8.09 3i5aA1 GLN 200 HA -0.05 0.19 0.63 -0.75 4.36 4.37 3i5aA1 GLN 200 HB2 -0.02 -0.07 -0.05 -0.04 2.15 1.97 3i5aA1 GLN 200 HB3 -0.01 0.16 -0.19 -0.04 2.02 1.93 3i5aA1 GLN 200 HG2 -0.02 0.00 -0.18 -0.04 2.40 2.16 3i5aA1 GLN 200 HG3 -0.03 0.05 -0.16 -0.04 2.39 2.21 3i5aA1 GLN 200 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 3i5aA1 GLN 200 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 3i5aA1 LEU 201 H -0.05 0.86 0.36 -0.55 8.37 8.99 3i5aA1 LEU 201 HA 0.01 0.04 0.88 -0.75 4.35 4.52 3i5aA1 LEU 201 HB2 -0.07 0.02 0.09 -0.04 1.64 1.64 3i5aA1 LEU 201 HB3 0.00 0.00 0.24 -0.04 1.64 1.85 3i5aA1 LEU 201 HG 0.12 -0.00 -0.20 -0.04 1.64 1.51 3i5aA1 LEU 201 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 3i5aA1 LEU 201 HD23 0.16 0.01 -0.12 -0.04 0.89 0.90 3i5aA1 SER 202 H 0.04 0.56 0.24 -0.55 8.46 8.76 3i5aA1 SER 202 HA 0.05 0.19 1.21 -0.75 4.49 5.18 3i5aA1 SER 202 HB2 0.04 0.07 0.09 -0.04 3.95 4.10 3i5aA1 SER 202 HB3 0.04 -0.07 0.02 -0.04 3.93 3.87 3i5aA1 LEU 203 H 0.06 0.67 0.41 -0.55 8.37 8.96 3i5aA1 LEU 203 HA 0.10 0.20 0.98 -0.75 4.35 4.87 3i5aA1 LEU 203 HB2 0.12 -0.00 -0.19 -0.04 1.64 1.53 3i5aA1 LEU 203 HB3 0.09 0.01 -0.01 -0.04 1.64 1.68 3i5aA1 LEU 203 HG 0.06 0.01 -0.51 -0.04 1.64 1.16 3i5aA1 LEU 203 HD13 0.25 0.00 -0.07 -0.04 0.93 1.07 3i5aA1 LEU 203 HD23 0.13 -0.01 -0.20 -0.04 0.89 0.77 3i5aA1 LEU 204 H 0.07 0.54 0.27 -0.55 8.37 8.70 3i5aA1 LEU 204 HA 0.01 0.31 1.09 -0.75 4.35 5.01 3i5aA1 LEU 204 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 3i5aA1 LEU 204 HB3 0.01 -0.01 -0.13 -0.04 1.64 1.47 3i5aA1 LEU 204 HG 0.00 -0.00 -0.08 -0.04 1.64 1.52 3i5aA1 LEU 204 HD13 0.02 0.04 -0.22 -0.04 0.93 0.73 3i5aA1 LEU 204 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 3i5aA1 MET 205 H -0.02 0.73 0.35 -0.55 8.47 8.98 3i5aA1 MET 205 HA -0.13 0.18 1.00 -0.75 4.52 4.82 3i5aA1 MET 205 HB2 -0.09 -0.02 -0.04 -0.04 2.15 1.95 3i5aA1 MET 205 HB3 -0.06 -0.06 0.13 -0.04 2.03 2.00 3i5aA1 MET 205 HG2 -0.17 -0.05 -0.12 -0.04 2.63 2.26 3i5aA1 MET 205 HG3 -0.18 0.03 -0.08 -0.04 2.56 2.29 3i5aA1 MET 205 HE3 -0.16 0.00 -0.19 -0.04 2.10 1.72 3i5aA1 ILE 206 H -0.04 0.82 0.35 -0.55 8.25 8.83 3i5aA1 ILE 206 HA -0.01 0.29 1.12 -0.75 4.18 4.82 3i5aA1 ILE 206 HB 0.10 -0.08 0.02 -0.04 1.89 1.90 3i5aA1 ILE 206 HG12 -0.01 0.04 -0.24 -0.04 1.49 1.23 3i5aA1 ILE 206 HG13 -0.01 -0.20 -0.67 -0.04 1.21 0.30 3i5aA1 ILE 206 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 3i5aA1 ILE 206 HD13 0.00 0.01 -0.28 -0.04 0.88 0.56 3i5aA1 ASP 207 H -0.01 0.76 0.41 -0.55 8.40 9.02 3i5aA1 ASP 207 HA 0.00 0.28 1.02 -0.75 4.63 5.18 3i5aA1 ASP 207 HB2 -0.02 -0.02 -0.18 -0.04 2.71 2.45 3i5aA1 ASP 207 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.62 3i5aA1 VAL 208 H -0.06 0.29 0.23 -0.55 8.24 8.15 3i5aA1 VAL 208 HA -0.02 0.20 0.91 -0.75 4.13 4.48 3i5aA1 VAL 208 HB -0.17 -0.15 0.15 -0.04 2.12 1.92 3i5aA1 VAL 208 HG13 0.09 0.07 -0.10 -0.04 0.97 0.98 3i5aA1 VAL 208 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 3i5aA1 ASP 209 H -0.01 0.47 0.19 -0.55 8.40 8.51 3i5aA1 ASP 209 HA -0.17 -0.01 0.47 -0.75 4.63 4.17 3i5aA1 ASP 209 HB2 -0.06 0.06 0.01 -0.04 2.71 2.68 3i5aA1 ASP 209 HB3 -0.55 0.04 -0.01 -0.04 2.70 2.14 3i5aA1 TYR 210 H -0.22 0.12 0.18 -0.55 8.29 7.82 3i5aA1 TYR 210 HA 0.11 -0.04 0.35 -0.75 4.56 4.22 3i5aA1 TYR 210 HB2 -0.00 0.26 -0.10 -0.04 3.06 3.18 3i5aA1 TYR 210 HB3 -0.02 -0.08 0.09 -0.04 2.98 2.93 3i5aA1 TYR 210 HD2 -0.02 0.05 -0.15 -0.04 7.15 6.99 3i5aA1 TYR 210 HE2 -0.01 0.07 -0.03 -0.04 6.85 6.83 3i5aA1 PHE 211 H 0.29 0.15 -0.02 -0.55 8.34 8.20 3i5aA1 PHE 211 HA 0.20 0.24 0.52 -0.75 4.62 4.83 3i5aA1 PHE 211 HB2 0.05 0.19 -0.05 -0.04 3.15 3.30 3i5aA1 PHE 211 HB3 0.05 -0.05 0.09 -0.04 3.06 3.11 3i5aA1 PHE 211 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.18 3i5aA1 PHE 211 HE2 -0.09 0.04 -0.03 -0.04 7.38 7.26 3i5aA1 PHE 211 HZ 0.01 0.04 -0.13 -0.04 7.32 7.21 3i5aA1 LYS 212 H 0.18 0.12 0.05 -0.55 8.42 8.21 3i5aA1 LYS 212 HA -0.08 0.10 0.47 -0.75 4.32 4.05 3i5aA1 LYS 212 HB2 0.08 0.02 0.12 -0.04 1.87 2.04 3i5aA1 LYS 212 HB3 0.08 -0.02 0.05 -0.04 1.79 1.86 3i5aA1 LYS 212 HG2 0.01 0.03 -0.19 -0.04 1.46 1.27 3i5aA1 LYS 212 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3i5aA1 LYS 212 HD2 0.05 -0.00 0.00 -0.04 1.69 1.69 3i5aA1 LYS 212 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 3i5aA1 LYS 212 HE2 0.02 0.03 -0.04 -0.04 2.99 2.95 3i5aA1 LYS 212 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3i5aA1 ALA 213 H 0.17 0.02 -0.42 -0.55 8.40 7.63 3i5aA1 ALA 213 HA 0.07 0.09 0.36 -0.75 4.34 4.11 3i5aA1 ALA 213 HB3 0.17 0.06 -0.03 -0.04 1.41 1.57 3i5aA1 TYR 214 H 0.30 0.26 -0.26 -0.55 8.29 8.04 3i5aA1 TYR 214 HA 0.01 0.04 0.56 -0.75 4.56 4.41 3i5aA1 TYR 214 HB2 -0.40 0.13 0.17 -0.04 3.06 2.92 3i5aA1 TYR 214 HB3 -0.35 0.04 0.18 -0.04 2.98 2.81 3i5aA1 TYR 214 HD2 -0.70 -0.04 -0.16 -0.04 7.15 6.21 3i5aA1 TYR 214 HE2 -0.40 0.14 -0.29 -0.04 6.85 6.26 3i5aA1 ASN 215 H -0.25 0.73 -0.04 -0.55 8.53 8.42 3i5aA1 ASN 215 HA -0.15 0.02 0.22 -0.75 4.76 4.09 3i5aA1 ASN 215 HB2 -0.61 0.14 0.14 -0.04 2.88 2.51 3i5aA1 ASN 215 HB3 -0.30 0.06 0.01 -0.04 2.79 2.52 3i5aA1 ASN 215 HD21 -0.33 -0.03 0.01 -0.04 7.03 6.63 3i5aA1 ASN 215 HD22 -0.38 0.03 -0.04 -0.04 7.74 7.32 3i5aA1 ASP 216 H -0.08 0.33 -0.49 -0.55 8.40 7.61 3i5aA1 ASP 216 HA -0.09 0.03 0.33 -0.75 4.63 4.15 3i5aA1 ASP 216 HB2 -0.03 0.09 0.10 -0.04 2.71 2.82 3i5aA1 ASP 216 HB3 -0.04 -0.01 -0.02 -0.04 2.70 2.59 3i5aA1 ASN 217 H -0.13 0.30 -0.10 -0.55 8.53 8.05 3i5aA1 ASN 217 HA -0.16 0.24 1.06 -0.75 4.76 5.15 3i5aA1 ASN 217 HB2 -0.29 -0.01 0.13 -0.04 2.88 2.67 3i5aA1 ASN 217 HB3 -0.17 -0.03 -0.01 -0.04 2.79 2.53 3i5aA1 ASN 217 HD21 -0.02 -0.13 0.03 -0.04 7.03 6.86 3i5aA1 ASN 217 HD22 -0.08 0.11 0.15 -0.04 7.74 7.88 3i5aA1 PHE 218 H -0.11 0.28 -0.06 -0.55 8.34 7.90 3i5aA1 PHE 218 HA -0.16 0.19 0.93 -0.75 4.62 4.83 3i5aA1 PHE 218 HB2 -0.59 0.16 0.06 -0.04 3.15 2.74 3i5aA1 PHE 218 HB3 -0.29 -0.08 0.02 -0.04 3.06 2.68 3i5aA1 PHE 218 HD2 -0.58 0.08 0.11 -0.04 7.28 6.85 3i5aA1 PHE 218 HE2 -0.21 -0.11 0.01 -0.04 7.38 7.02 3i5aA1 PHE 218 HZ -0.08 -0.04 -0.19 -0.04 7.32 6.97 3i5aA1 GLY 219 H 0.00 0.28 -0.12 -0.55 8.43 8.04 3i5aA1 GLY 219 HA2 0.17 0.06 0.39 -0.51 4.01 4.11 3i5aA1 GLY 219 HA3 0.10 0.17 0.89 -0.51 4.01 4.66 3i5aA1 HIS 220 H 0.58 0.20 0.19 -0.55 8.41 8.83 3i5aA1 HIS 220 HA 0.03 0.08 0.39 -0.75 4.63 4.38 3i5aA1 HIS 220 HB2 0.03 0.01 0.12 -0.04 3.26 3.37 3i5aA1 HIS 220 HB3 0.04 0.02 0.08 -0.04 3.20 3.30 3i5aA1 HIS 220 HD2 0.02 -0.00 0.02 -0.04 6.97 6.97 3i5aA1 HIS 220 HE1 -0.01 0.07 0.03 -0.04 7.75 7.80 3i5aA1 LEU 221 H 0.14 0.12 -0.15 -0.55 8.37 7.93 3i5aA1 LEU 221 HA 0.10 0.11 0.52 -0.75 4.35 4.32 3i5aA1 LEU 221 HB2 0.07 0.05 0.04 -0.04 1.64 1.77 3i5aA1 LEU 221 HB3 0.06 0.06 0.05 -0.04 1.64 1.77 3i5aA1 LEU 221 HG 0.06 0.00 0.03 -0.04 1.64 1.68 3i5aA1 LEU 221 HD13 0.06 -0.03 0.08 -0.04 0.93 1.00 3i5aA1 LEU 221 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 3i5aA1 GLU 222 H 0.11 0.14 -0.23 -0.55 8.60 8.07 3i5aA1 GLU 222 HA 0.10 0.05 0.37 -0.75 4.29 4.06 3i5aA1 GLU 222 HB2 0.10 0.05 0.05 -0.04 2.09 2.25 3i5aA1 GLU 222 HB3 0.13 0.11 -0.21 -0.04 1.99 1.98 3i5aA1 GLU 222 HG2 0.08 0.07 0.03 -0.04 2.34 2.48 3i5aA1 GLU 222 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 3i5aA1 GLY 223 H 0.15 0.38 -0.42 -0.55 8.43 8.00 3i5aA1 GLY 223 HA2 0.26 0.07 0.48 -0.51 4.01 4.31 3i5aA1 GLY 223 HA3 0.15 0.03 0.22 -0.51 4.01 3.90 3i5aA1 ASP 224 H 0.15 0.38 -0.16 -0.55 8.40 8.22 3i5aA1 ASP 224 HA 0.13 -0.01 0.49 -0.75 4.63 4.48 3i5aA1 ASP 224 HB2 0.09 0.16 0.31 -0.04 2.71 3.24 3i5aA1 ASP 224 HB3 0.07 -0.01 0.01 -0.04 2.70 2.74 3i5aA1 GLU 225 H 0.09 0.61 -0.07 -0.55 8.60 8.68 3i5aA1 GLU 225 HA 0.04 0.05 0.46 -0.75 4.29 4.09 3i5aA1 GLU 225 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3i5aA1 GLU 225 HB3 0.06 0.12 0.10 -0.04 1.99 2.23 3i5aA1 GLU 225 HG2 0.03 -0.00 -0.00 -0.04 2.34 2.32 3i5aA1 GLU 225 HG3 0.02 0.02 -0.12 -0.04 2.34 2.21 3i5aA1 ALA 226 H 0.06 0.39 -0.34 -0.55 8.40 7.96 3i5aA1 ALA 226 HA -0.08 0.05 0.51 -0.75 4.34 4.06 3i5aA1 ALA 226 HB3 -0.24 0.05 0.12 -0.04 1.41 1.30 3i5aA1 LEU 227 H 0.07 0.71 -0.05 -0.55 8.37 8.56 3i5aA1 LEU 227 HA 0.02 -0.03 0.41 -0.75 4.35 4.00 3i5aA1 LEU 227 HB2 0.09 0.12 0.24 -0.04 1.64 2.04 3i5aA1 LEU 227 HB3 0.12 -0.04 -0.06 -0.04 1.64 1.62 3i5aA1 LEU 227 HG -0.04 0.03 0.02 -0.04 1.64 1.62 3i5aA1 LEU 227 HD13 -0.34 -0.02 0.02 -0.04 0.93 0.55 3i5aA1 LEU 227 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 3i5aA1 ARG 228 H 0.03 0.46 -0.42 -0.55 8.46 7.98 3i5aA1 ARG 228 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 3i5aA1 ARG 228 HB2 0.03 0.07 0.22 -0.04 1.90 2.17 3i5aA1 ARG 228 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 3i5aA1 ARG 228 HG2 0.00 -0.03 0.02 -0.04 1.67 1.61 3i5aA1 ARG 228 HG3 0.02 0.08 0.12 -0.04 1.67 1.85 3i5aA1 ARG 228 HD2 0.03 -0.05 0.00 -0.04 3.22 3.15 3i5aA1 ARG 228 HD3 0.02 -0.07 0.03 -0.04 3.22 3.16 3i5aA1 GLN 229 H -0.03 0.52 -0.00 -0.55 8.47 8.41 3i5aA1 GLN 229 HA -0.05 0.01 0.38 -0.75 4.36 3.95 3i5aA1 GLN 229 HB2 -0.06 0.06 0.11 -0.04 2.15 2.21 3i5aA1 GLN 229 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 3i5aA1 GLN 229 HG2 -0.02 -0.06 0.07 -0.04 2.40 2.35 3i5aA1 GLN 229 HG3 -0.02 0.36 0.22 -0.04 2.39 2.91 3i5aA1 GLN 229 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 3i5aA1 GLN 229 HE22 -0.01 0.04 -0.22 -0.04 7.69 7.45 3i5aA1 VAL 230 H -0.11 0.54 -0.20 -0.55 8.24 7.92 3i5aA1 VAL 230 HA -0.16 0.04 0.53 -0.75 4.13 3.78 3i5aA1 VAL 230 HB -0.21 0.10 0.10 -0.04 2.12 2.07 3i5aA1 VAL 230 HG13 -0.46 -0.03 -0.22 -0.04 0.97 0.22 3i5aA1 VAL 230 HG23 -0.12 0.01 -0.04 -0.04 0.95 0.76 3i5aA1 ALA 231 H -0.21 0.71 -0.09 -0.55 8.40 8.27 3i5aA1 ALA 231 HA -0.51 -0.08 0.42 -0.75 4.34 3.42 3i5aA1 ALA 231 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 3i5aA1 LYS 232 H -0.10 0.47 -0.26 -0.55 8.42 7.97 3i5aA1 LYS 232 HA -0.05 0.04 0.44 -0.75 4.32 4.00 3i5aA1 LYS 232 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 3i5aA1 LYS 232 HB3 -0.06 0.18 0.14 -0.04 1.79 2.01 3i5aA1 LYS 232 HG2 -0.04 -0.00 -0.23 -0.04 1.46 1.15 3i5aA1 LYS 232 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.38 3i5aA1 LYS 232 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 3i5aA1 LYS 232 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 3i5aA1 LYS 232 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3i5aA1 LYS 232 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3i5aA1 ALA 233 H -0.12 0.40 -0.18 -0.55 8.40 7.96 3i5aA1 ALA 233 HA -0.06 0.05 0.36 -0.75 4.34 3.94 3i5aA1 ALA 233 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 3i5aA1 ILE 234 H -0.18 0.49 -0.19 -0.55 8.25 7.82 3i5aA1 ILE 234 HA -0.09 -0.01 0.42 -0.75 4.18 3.74 3i5aA1 ILE 234 HB -0.22 0.18 0.14 -0.04 1.89 1.95 3i5aA1 ILE 234 HG12 -0.15 -0.07 -0.06 -0.04 1.49 1.17 3i5aA1 ILE 234 HG13 -0.23 0.02 -0.03 -0.04 1.21 0.93 3i5aA1 ILE 234 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.66 3i5aA1 ILE 234 HD13 -0.68 -0.01 -0.15 -0.04 0.88 0.01 3i5aA1 ARG 235 H -0.08 0.50 -0.18 -0.55 8.46 8.15 3i5aA1 ARG 235 HA -0.02 -0.04 0.35 -0.75 4.34 3.87 3i5aA1 ARG 235 HB2 -0.03 -0.05 0.11 -0.04 1.90 1.89 3i5aA1 ARG 235 HB3 -0.04 0.17 0.17 -0.04 1.80 2.06 3i5aA1 ARG 235 HG2 -0.02 0.00 -0.12 -0.04 1.67 1.49 3i5aA1 ARG 235 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.67 3i5aA1 ARG 235 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 3i5aA1 ARG 235 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3i5aA1 ASN 236 H -0.05 0.23 -0.69 -0.55 8.53 7.47 3i5aA1 ASN 236 HA -0.02 0.11 0.55 -0.75 4.76 4.64 3i5aA1 ASN 236 HB2 -0.03 0.08 0.06 -0.04 2.88 2.94 3i5aA1 ASN 236 HB3 -0.02 -0.09 0.05 -0.04 2.79 2.68 3i5aA1 ASN 236 HD21 -0.03 -0.11 -0.12 -0.04 7.03 6.74 3i5aA1 ASN 236 HD22 -0.04 -0.08 -0.13 -0.04 7.74 7.46 3i5aA1 SER 237 H -0.03 0.41 -0.19 -0.55 8.46 8.10 3i5aA1 SER 237 HA -0.02 0.03 0.49 -0.75 4.49 4.24 3i5aA1 SER 237 HB2 -0.02 -0.08 0.00 -0.04 3.95 3.81 3i5aA1 SER 237 HB3 -0.03 -0.00 0.07 -0.04 3.93 3.93 3i5aA1 CYS 238 H -0.01 0.30 -0.09 -0.55 8.50 8.15 3i5aA1 CYS 238 HA 0.00 0.04 0.65 -0.75 4.58 4.51 3i5aA1 CYS 238 HB2 0.01 -0.10 -0.03 -0.04 2.97 2.80 3i5aA1 CYS 238 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.81 3i5aA1 SER 239 H 0.00 0.03 0.07 -0.55 8.46 8.02 3i5aA1 SER 239 HA 0.00 0.22 0.54 -0.75 4.49 4.49 3i5aA1 SER 239 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 3i5aA1 SER 239 HB3 -0.00 0.20 -0.24 -0.04 3.93 3.85 3i5aA1 ARG 240 H 0.01 0.10 0.12 -0.55 8.46 8.14 3i5aA1 ARG 240 HA 0.01 0.28 0.94 -0.75 4.34 4.82 3i5aA1 ARG 240 HB2 0.02 -0.06 0.10 -0.04 1.90 1.91 3i5aA1 ARG 240 HB3 0.02 0.02 0.09 -0.04 1.80 1.88 3i5aA1 ARG 240 HG2 0.01 0.09 0.01 -0.04 1.67 1.74 3i5aA1 ARG 240 HG3 0.01 -0.09 -0.16 -0.04 1.67 1.39 3i5aA1 ARG 240 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3i5aA1 ARG 240 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 3i5aA1 PRO 241 HA 0.02 0.10 0.24 -0.51 4.44 4.29 3i5aA1 PRO 241 HB2 0.03 0.00 0.02 -0.04 2.28 2.30 3i5aA1 PRO 241 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 3i5aA1 PRO 241 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 3i5aA1 PRO 241 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 3i5aA1 PRO 241 HD2 0.02 0.07 0.16 -0.04 3.68 3.88 3i5aA1 PRO 241 HD3 0.01 0.19 0.25 -0.04 3.65 4.07 3i5aA1 SER 242 H 0.04 -0.04 -0.51 -0.55 8.46 7.41 3i5aA1 SER 242 HA 0.14 0.19 0.58 -0.75 4.49 4.65 3i5aA1 SER 242 HB2 0.14 -0.03 0.06 -0.04 3.95 4.07 3i5aA1 SER 242 HB3 0.08 -0.02 -0.05 -0.04 3.93 3.90 3i5aA1 ASP 243 H 0.04 0.29 -0.07 -0.55 8.40 8.11 3i5aA1 ASP 243 HA 0.05 0.18 0.70 -0.75 4.63 4.81 3i5aA1 ASP 243 HB2 0.01 0.11 0.07 -0.04 2.71 2.87 3i5aA1 ASP 243 HB3 0.02 0.01 -0.06 -0.04 2.70 2.62 3i5aA1 LEU 244 H 0.03 0.52 0.30 -0.55 8.37 8.67 3i5aA1 LEU 244 HA -0.08 0.28 0.88 -0.75 4.35 4.68 3i5aA1 LEU 244 HB2 -0.61 0.13 -0.13 -0.04 1.64 0.98 3i5aA1 LEU 244 HB3 -0.26 -0.13 0.14 -0.04 1.64 1.36 3i5aA1 LEU 244 HG -0.10 0.16 -0.12 -0.04 1.64 1.55 3i5aA1 LEU 244 HD13 -0.72 -0.01 -0.04 -0.04 0.93 0.13 3i5aA1 LEU 244 HD23 0.02 -0.07 -0.21 -0.04 0.89 0.58 3i5aA1 PRO 245 HA 0.08 0.18 0.90 -0.51 4.44 5.08 3i5aA1 PRO 245 HB2 0.03 -0.03 -0.02 -0.04 2.28 2.22 3i5aA1 PRO 245 HB3 0.01 0.06 -0.03 -0.04 2.02 2.02 3i5aA1 PRO 245 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 3i5aA1 PRO 245 HG3 0.00 0.12 -0.05 -0.04 2.03 2.06 3i5aA1 PRO 245 HD2 0.00 0.04 0.27 -0.04 3.68 3.95 3i5aA1 PRO 245 HD3 -0.02 0.31 0.10 -0.04 3.65 4.00 3i5aA1 ALA 246 H 0.11 0.71 0.33 -0.55 8.40 9.00 3i5aA1 ALA 246 HA 0.11 0.22 0.89 -0.75 4.34 4.80 3i5aA1 ALA 246 HB3 0.14 0.00 -0.30 -0.04 1.41 1.21 3i5aA1 ARG 247 H 0.05 0.69 0.13 -0.55 8.46 8.77 3i5aA1 ARG 247 HA -0.23 0.16 0.97 -0.75 4.34 4.49 3i5aA1 ARG 247 HB2 -0.00 0.03 0.12 -0.04 1.90 2.00 3i5aA1 ARG 247 HB3 -0.08 -0.08 0.23 -0.04 1.80 1.83 3i5aA1 ARG 247 HG2 -0.36 -0.15 -0.07 -0.04 1.67 1.05 3i5aA1 ARG 247 HG3 -0.72 0.14 0.02 -0.04 1.67 1.08 3i5aA1 ARG 247 HD2 -0.08 -0.01 0.03 -0.04 3.22 3.12 3i5aA1 ARG 247 HD3 -0.11 -0.08 0.06 -0.04 3.22 3.05 3i5aA1 TYR 248 H -0.15 0.33 0.08 -0.55 8.29 8.00 3i5aA1 TYR 248 HA -0.30 0.01 0.18 -0.75 4.56 3.69 3i5aA1 TYR 248 HB2 -0.35 -0.02 -0.34 -0.04 3.06 2.32 3i5aA1 TYR 248 HB3 -0.24 -0.01 -0.33 -0.04 2.98 2.37 3i5aA1 TYR 248 HD2 -0.53 -0.00 -0.15 -0.04 7.15 6.43 3i5aA1 TYR 248 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 3i5aA1 GLY 249 H -0.22 0.39 -0.24 -0.55 8.43 7.81 3i5aA1 GLY 249 HA2 -0.17 -0.00 0.28 -0.51 4.01 3.61 3i5aA1 GLY 249 HA3 -0.18 0.12 0.59 -0.51 4.01 4.03 3i5aA1 GLY 250 H -0.17 0.18 0.09 -0.55 8.43 7.98 3i5aA1 GLY 250 HA2 -0.10 0.06 0.36 -0.51 4.01 3.82 3i5aA1 GLY 250 HA3 -0.09 0.07 0.61 -0.51 4.01 4.09 3i5aA1 GLU 251 H -0.14 0.19 0.24 -0.55 8.60 8.35 3i5aA1 GLU 251 HA -0.50 0.17 0.63 -0.75 4.29 3.83 3i5aA1 GLU 251 HB2 -0.26 -0.05 0.19 -0.04 2.09 1.93 3i5aA1 GLU 251 HB3 -0.71 0.01 0.12 -0.04 1.99 1.36 3i5aA1 GLU 251 HG2 -0.03 -0.05 0.20 -0.04 2.34 2.42 3i5aA1 GLU 251 HG3 -0.05 0.06 0.04 -0.04 2.34 2.36 3i5aA1 GLU 252 H -0.25 0.14 -0.57 -0.55 8.60 7.38 3i5aA1 GLU 252 HA -0.10 0.38 1.01 -0.75 4.29 4.82 3i5aA1 GLU 252 HB2 -0.03 0.05 -0.01 -0.04 2.09 2.06 3i5aA1 GLU 252 HB3 0.02 0.02 -0.08 -0.04 1.99 1.91 3i5aA1 GLU 252 HG2 -0.03 0.08 -0.06 -0.04 2.34 2.29 3i5aA1 GLU 252 HG3 -0.03 -0.09 -0.08 -0.04 2.34 2.10 3i5aA1 PHE 253 H 0.07 0.87 0.43 -0.55 8.34 9.15 3i5aA1 PHE 253 HA -0.06 -0.04 1.13 -0.75 4.62 4.89 3i5aA1 PHE 253 HB2 -0.08 -0.03 0.05 -0.04 3.15 3.05 3i5aA1 PHE 253 HB3 -0.06 0.13 0.12 -0.04 3.06 3.21 3i5aA1 PHE 253 HD2 -0.08 0.06 -0.14 -0.04 7.28 7.08 3i5aA1 PHE 253 HE2 -0.13 -0.04 -0.07 -0.04 7.38 7.10 3i5aA1 PHE 253 HZ -0.11 0.01 -0.03 -0.04 7.32 7.16 3i5aA1 ALA 254 H 0.02 0.77 0.41 -0.55 8.40 9.06 3i5aA1 ALA 254 HA -0.09 0.35 0.98 -0.75 4.34 4.83 3i5aA1 ALA 254 HB3 -0.55 -0.04 0.02 -0.04 1.41 0.80 3i5aA1 MET 255 H 0.12 0.27 0.17 -0.55 8.47 8.48 3i5aA1 MET 255 HA 0.13 0.34 0.82 -0.75 4.52 5.06 3i5aA1 MET 255 HB2 0.04 0.09 -0.21 -0.04 2.15 2.03 3i5aA1 MET 255 HB3 0.05 -0.11 0.07 -0.04 2.03 1.99 3i5aA1 MET 255 HG2 0.05 0.01 -0.32 -0.04 2.63 2.33 3i5aA1 MET 255 HG3 0.04 0.04 -0.16 -0.04 2.56 2.44 3i5aA1 MET 255 HE3 -0.01 0.02 -0.08 -0.04 2.10 1.98 3i5aA1 VAL 256 H 0.20 0.51 0.30 -0.55 8.24 8.71 3i5aA1 VAL 256 HA 0.14 0.10 0.90 -0.75 4.13 4.52 3i5aA1 VAL 256 HB 0.08 -0.08 0.10 -0.04 2.12 2.18 3i5aA1 VAL 256 HG13 0.17 0.05 0.14 -0.04 0.97 1.29 3i5aA1 VAL 256 HG23 0.11 0.01 -0.07 -0.04 0.95 0.96 3i5aA1 LEU 257 H 0.08 0.68 0.27 -0.55 8.37 8.85 3i5aA1 LEU 257 HA 0.06 0.20 0.96 -0.75 4.35 4.82 3i5aA1 LEU 257 HB2 0.04 -0.11 0.14 -0.04 1.64 1.67 3i5aA1 LEU 257 HB3 0.03 0.03 -0.01 -0.04 1.64 1.66 3i5aA1 LEU 257 HG 0.05 0.09 -0.32 -0.04 1.64 1.42 3i5aA1 LEU 257 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 3i5aA1 LEU 257 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 3i5aA1 PRO 258 HA 0.02 -0.02 0.55 -0.51 4.44 4.48 3i5aA1 PRO 258 HB2 0.03 0.01 -0.10 -0.04 2.28 2.18 3i5aA1 PRO 258 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 3i5aA1 PRO 258 HG2 0.11 0.06 -0.02 -0.04 2.03 2.14 3i5aA1 PRO 258 HG3 0.09 -0.01 0.00 -0.04 2.03 2.07 3i5aA1 PRO 258 HD2 0.08 0.03 -0.19 -0.04 3.68 3.56 3i5aA1 PRO 258 HD3 0.12 0.21 -0.31 -0.04 3.65 3.64 3i5aA1 ASN 259 H -0.01 0.12 0.11 -0.55 8.53 8.21 3i5aA1 ASN 259 HA -0.01 -0.07 0.36 -0.75 4.76 4.29 3i5aA1 ASN 259 HB2 0.00 0.12 -0.28 -0.04 2.88 2.68 3i5aA1 ASN 259 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 3i5aA1 ASN 259 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 3i5aA1 ASN 259 HD22 0.00 0.02 -0.17 -0.04 7.74 7.55 3i5aA1 THR 260 H 0.00 0.47 -0.03 -0.55 8.28 8.18 3i5aA1 THR 260 HA 0.00 0.12 0.97 -0.75 4.39 4.73 3i5aA1 THR 260 HB 0.02 0.07 -0.00 -0.04 4.32 4.36 3i5aA1 THR 260 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 3i5aA1 SER 261 H 0.00 0.12 0.13 -0.55 8.46 8.17 3i5aA1 SER 261 HA -0.00 0.20 0.35 -0.75 4.49 4.28 3i5aA1 SER 261 HB2 -0.00 0.09 0.13 -0.04 3.95 4.13 3i5aA1 SER 261 HB3 -0.00 0.12 0.12 -0.04 3.93 4.13 3i5aA1 PRO 262 HA 0.01 0.09 0.37 -0.51 4.44 4.40 3i5aA1 PRO 262 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 3i5aA1 PRO 262 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 3i5aA1 PRO 262 HG2 0.00 0.09 0.07 -0.04 2.03 2.16 3i5aA1 PRO 262 HG3 0.01 0.11 0.05 -0.04 2.03 2.15 3i5aA1 PRO 262 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 3i5aA1 PRO 262 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 3i5aA1 GLY 263 H 0.00 0.16 -0.12 -0.55 8.43 7.93 3i5aA1 GLY 263 HA2 0.00 0.11 0.39 -0.51 4.01 4.00 3i5aA1 GLY 263 HA3 0.00 0.10 0.23 -0.51 4.01 3.83 3i5aA1 GLY 264 H 0.00 0.00 -0.39 -0.55 8.43 7.50 3i5aA1 GLY 264 HA2 0.00 0.11 0.48 -0.51 4.01 4.08 3i5aA1 GLY 264 HA3 0.00 0.03 0.25 -0.51 4.01 3.79 3i5aA1 ALA 265 H 0.01 0.79 -0.13 -0.55 8.40 8.53 3i5aA1 ALA 265 HA 0.01 0.05 0.32 -0.75 4.34 3.97 3i5aA1 ALA 265 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 3i5aA1 ARG 266 H 0.01 0.44 -0.36 -0.55 8.46 7.99 3i5aA1 ARG 266 HA 0.00 0.01 0.30 -0.75 4.34 3.89 3i5aA1 ARG 266 HB2 0.01 -0.01 0.03 -0.04 1.90 1.88 3i5aA1 ARG 266 HB3 0.00 0.08 0.10 -0.04 1.80 1.93 3i5aA1 ARG 266 HG2 0.00 0.02 -0.32 -0.04 1.67 1.34 3i5aA1 ARG 266 HG3 0.00 -0.04 -0.05 -0.04 1.67 1.54 3i5aA1 ARG 266 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 3i5aA1 ARG 266 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 3i5aA1 LEU 267 H 0.00 0.45 -0.20 -0.55 8.37 8.07 3i5aA1 LEU 267 HA -0.00 0.02 0.45 -0.75 4.35 4.06 3i5aA1 LEU 267 HB2 0.00 0.18 0.23 -0.04 1.64 2.00 3i5aA1 LEU 267 HB3 0.00 0.07 0.08 -0.04 1.64 1.75 3i5aA1 LEU 267 HG -0.00 -0.03 0.05 -0.04 1.64 1.62 3i5aA1 LEU 267 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 3i5aA1 LEU 267 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 3i5aA1 LEU 268 H 0.00 0.56 -0.20 -0.55 8.37 8.18 3i5aA1 LEU 268 HA -0.00 0.06 0.36 -0.75 4.35 4.01 3i5aA1 LEU 268 HB2 0.00 0.08 0.06 -0.04 1.64 1.75 3i5aA1 LEU 268 HB3 0.00 0.06 0.00 -0.04 1.64 1.67 3i5aA1 LEU 268 HG -0.00 -0.03 -0.17 -0.04 1.64 1.40 3i5aA1 LEU 268 HD13 -0.00 0.07 -0.01 -0.04 0.93 0.95 3i5aA1 LEU 268 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 3i5aA1 ALA 269 H -0.00 0.53 -0.24 -0.55 8.40 8.14 3i5aA1 ALA 269 HA -0.01 0.01 0.38 -0.75 4.34 3.97 3i5aA1 ALA 269 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 3i5aA1 GLU 270 H -0.01 0.55 -0.20 -0.55 8.60 8.40 3i5aA1 GLU 270 HA -0.01 -0.01 0.41 -0.75 4.29 3.93 3i5aA1 GLU 270 HB2 -0.00 0.03 0.11 -0.04 2.09 2.18 3i5aA1 GLU 270 HB3 -0.00 0.09 0.11 -0.04 1.99 2.14 3i5aA1 GLU 270 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 3i5aA1 GLU 270 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21 3i5aA1 LYS 271 H -0.01 0.52 -0.12 -0.55 8.42 8.25 3i5aA1 LYS 271 HA -0.01 0.02 0.47 -0.75 4.32 4.05 3i5aA1 LYS 271 HB2 -0.01 0.12 0.11 -0.04 1.87 2.05 3i5aA1 LYS 271 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 3i5aA1 LYS 271 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 3i5aA1 LYS 271 HG3 -0.01 0.16 0.07 -0.04 1.46 1.65 3i5aA1 LYS 271 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 3i5aA1 LYS 271 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3i5aA1 LYS 271 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 3i5aA1 LYS 271 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 3i5aA1 LEU 272 H -0.02 0.39 -0.34 -0.55 8.37 7.85 3i5aA1 LEU 272 HA -0.03 0.08 0.38 -0.75 4.35 4.02 3i5aA1 LEU 272 HB2 -0.03 0.06 0.05 -0.04 1.64 1.69 3i5aA1 LEU 272 HB3 -0.03 0.10 0.11 -0.04 1.64 1.79 3i5aA1 LEU 272 HG -0.06 -0.04 -0.36 -0.04 1.64 1.14 3i5aA1 LEU 272 HD13 -0.07 0.01 -0.18 -0.04 0.93 0.64 3i5aA1 LEU 272 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 3i5aA1 ARG 273 H -0.02 0.58 -0.05 -0.55 8.46 8.41 3i5aA1 ARG 273 HA -0.03 -0.03 0.35 -0.75 4.34 3.87 3i5aA1 ARG 273 HB2 -0.02 0.00 0.01 -0.04 1.90 1.85 3i5aA1 ARG 273 HB3 -0.01 0.06 0.10 -0.04 1.80 1.90 3i5aA1 ARG 273 HG2 -0.01 -0.03 -0.21 -0.04 1.67 1.38 3i5aA1 ARG 273 HG3 -0.02 0.08 -0.07 -0.04 1.67 1.62 3i5aA1 ARG 273 HD2 -0.01 0.27 -0.52 -0.04 3.22 2.91 3i5aA1 ARG 273 HD3 -0.01 -0.16 -0.18 -0.04 3.22 2.83 3i5aA1 GLN 274 H -0.02 0.56 -0.19 -0.55 8.47 8.28 3i5aA1 GLN 274 HA -0.01 0.00 0.42 -0.75 4.36 4.01 3i5aA1 GLN 274 HB2 -0.01 0.13 0.13 -0.04 2.15 2.36 3i5aA1 GLN 274 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.88 3i5aA1 GLN 274 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.35 3i5aA1 GLN 274 HG3 -0.01 0.12 0.09 -0.04 2.39 2.55 3i5aA1 GLN 274 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 3i5aA1 GLN 274 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 3i5aA1 SER 275 H -0.02 0.47 -0.30 -0.55 8.46 8.06 3i5aA1 SER 275 HA -0.02 -0.02 0.38 -0.75 4.49 4.08 3i5aA1 SER 275 HB2 -0.04 0.16 0.19 -0.04 3.95 4.22 3i5aA1 SER 275 HB3 -0.03 -0.08 -0.00 -0.04 3.93 3.77 3i5aA1 VAL 276 H -0.04 0.54 -0.11 -0.55 8.24 8.08 3i5aA1 VAL 276 HA -0.05 -0.01 0.36 -0.75 4.13 3.68 3i5aA1 VAL 276 HB -0.04 0.09 0.15 -0.04 2.12 2.28 3i5aA1 VAL 276 HG13 -0.05 0.02 -0.24 -0.04 0.97 0.66 3i5aA1 VAL 276 HG23 -0.09 0.02 -0.02 -0.04 0.95 0.83 3i5aA1 ALA 277 H -0.02 0.49 0.01 -0.55 8.40 8.34 3i5aA1 ALA 277 HA 0.01 0.14 0.44 -0.75 4.34 4.17 3i5aA1 ALA 277 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 3i5aA1 GLY 278 H -0.01 0.41 -0.62 -0.55 8.43 7.66 3i5aA1 GLY 278 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 3i5aA1 GLY 278 HA3 -0.01 0.03 0.27 -0.51 4.01 3.80 3i5aA1 MET 279 H -0.02 0.49 -0.07 -0.55 8.47 8.32 3i5aA1 MET 279 HA -0.01 -0.02 0.46 -0.75 4.52 4.20 3i5aA1 MET 279 HB2 -0.02 0.20 0.14 -0.04 2.15 2.43 3i5aA1 MET 279 HB3 -0.02 -0.10 -0.03 -0.04 2.03 1.84 3i5aA1 MET 279 HG2 -0.02 -0.05 0.04 -0.04 2.63 2.55 3i5aA1 MET 279 HG3 -0.03 0.16 0.06 -0.04 2.56 2.70 3i5aA1 MET 279 HE3 -0.06 0.04 -0.02 -0.04 2.10 2.01 3i5aA1 ASN 280 H 0.00 0.31 -0.59 -0.55 8.53 7.70 3i5aA1 ASN 280 HA 0.02 0.07 0.28 -0.75 4.76 4.38 3i5aA1 ASN 280 HB2 0.01 0.09 -0.16 -0.04 2.88 2.79 3i5aA1 ASN 280 HB3 0.01 0.06 0.18 -0.04 2.79 3.00 3i5aA1 ASN 280 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 3i5aA1 ASN 280 HD22 0.02 -0.01 0.08 -0.04 7.74 7.79 3i5aA1 ILE 281 H 0.01 0.15 -0.02 -0.55 8.25 7.83 3i5aA1 ILE 281 HA 0.01 0.24 0.74 -0.75 4.18 4.41 3i5aA1 ILE 281 HB -0.03 -0.06 0.14 -0.04 1.89 1.90 3i5aA1 ILE 281 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.42 3i5aA1 ILE 281 HG13 -0.02 0.05 -0.25 -0.04 1.21 0.94 3i5aA1 ILE 281 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 3i5aA1 ILE 281 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 3i5aA1 PRO 282 HA 0.10 0.20 0.40 -0.51 4.44 4.64 3i5aA1 PRO 282 HB2 0.05 -0.06 0.13 -0.04 2.28 2.36 3i5aA1 PRO 282 HB3 0.10 0.02 0.07 -0.04 2.02 2.17 3i5aA1 PRO 282 HG2 0.04 -0.03 0.12 -0.04 2.03 2.12 3i5aA1 PRO 282 HG3 0.05 0.10 0.11 -0.04 2.03 2.25 3i5aA1 PRO 282 HD2 -0.00 0.02 0.22 -0.04 3.68 3.87 3i5aA1 PRO 282 HD3 0.02 0.40 0.41 -0.04 3.65 4.44 3i5aA1 HIS 283 H 0.22 1.02 0.41 -0.55 8.41 9.51 3i5aA1 HIS 283 HA 0.27 0.09 0.72 -0.75 4.63 4.95 3i5aA1 HIS 283 HB2 0.19 0.02 -0.18 -0.04 3.26 3.25 3i5aA1 HIS 283 HB3 0.16 0.12 -0.24 -0.04 3.20 3.20 3i5aA1 HIS 283 HD2 0.25 0.04 -0.01 -0.04 6.97 7.20 3i5aA1 HIS 283 HE1 0.19 -0.05 -0.49 -0.04 7.75 7.36 3i5aA1 ILE 284 H 0.89 0.11 0.06 -0.55 8.25 8.76 3i5aA1 ILE 284 HA 0.11 0.15 0.90 -0.75 4.18 4.58 3i5aA1 ILE 284 HB 0.02 -0.01 0.07 -0.04 1.89 1.92 3i5aA1 ILE 284 HG12 -0.08 0.02 -0.04 -0.04 1.49 1.36 3i5aA1 ILE 284 HG13 0.31 -0.05 0.01 -0.04 1.21 1.43 3i5aA1 ILE 284 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 3i5aA1 ILE 284 HD13 0.01 0.01 -0.28 -0.04 0.88 0.58 3i5aA1 ALA 285 H -0.36 0.09 -0.14 -0.55 8.40 7.45 3i5aA1 ALA 285 HA -0.27 0.20 0.52 -0.75 4.34 4.03 3i5aA1 ALA 285 HB3 -0.56 0.01 -0.06 -0.04 1.41 0.75 3i5aA1 PRO 286 HA -0.62 -0.01 0.31 -0.51 4.44 3.60 3i5aA1 PRO 286 HB2 -0.18 0.04 -0.00 -0.04 2.28 2.10 3i5aA1 PRO 286 HB3 -0.45 -0.02 0.07 -0.04 2.02 1.59 3i5aA1 PRO 286 HG2 -0.07 0.06 -0.02 -0.04 2.03 1.96 3i5aA1 PRO 286 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 3i5aA1 PRO 286 HD2 -0.02 0.17 0.29 -0.04 3.68 4.08 3i5aA1 PRO 286 HD3 0.08 0.04 0.15 -0.04 3.65 3.89 3i5aA1 VAL 287 H -0.12 0.25 -0.27 -0.55 8.24 7.55 3i5aA1 VAL 287 HA -0.07 0.16 0.82 -0.75 4.13 4.28 3i5aA1 VAL 287 HB -0.05 -0.08 -0.24 -0.04 2.12 1.71 3i5aA1 VAL 287 HG13 -0.02 0.09 -0.26 -0.04 0.97 0.74 3i5aA1 VAL 287 HG23 -0.03 0.00 0.06 -0.04 0.95 0.95 3i5aA1 PRO 288 HA 0.01 0.02 0.62 -0.51 4.44 4.58 3i5aA1 PRO 288 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 3i5aA1 PRO 288 HB3 0.00 0.01 0.12 -0.04 2.02 2.10 3i5aA1 PRO 288 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 3i5aA1 PRO 288 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 3i5aA1 PRO 288 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 3i5aA1 PRO 288 HD3 -0.04 0.16 0.19 -0.04 3.65 3.92 3i5aA1 GLY 289 H 0.05 0.17 0.23 -0.55 8.43 8.33 3i5aA1 GLY 289 HA2 0.04 -0.02 0.33 -0.51 4.01 3.86 3i5aA1 GLY 289 HA3 0.03 0.09 0.56 -0.51 4.01 4.18 3i5aA1 SER 290 H 0.05 0.21 -0.20 -0.55 8.46 7.98 3i5aA1 SER 290 HA 0.05 0.04 0.40 -0.75 4.49 4.23 3i5aA1 SER 290 HB2 0.02 -0.04 -0.33 -0.04 3.95 3.56 3i5aA1 SER 290 HB3 0.05 0.06 -0.04 -0.04 3.93 3.96 3i5aA1 SER 291 H 0.07 0.16 0.17 -0.55 8.46 8.32 3i5aA1 SER 291 HA 0.13 0.21 0.90 -0.75 4.49 4.97 3i5aA1 SER 291 HB2 0.05 -0.11 -0.03 -0.04 3.95 3.82 3i5aA1 SER 291 HB3 0.06 0.03 -0.21 -0.04 3.93 3.77 3i5aA1 LEU 292 H 0.09 0.78 0.25 -0.55 8.37 8.94 3i5aA1 LEU 292 HA 0.20 -0.05 0.36 -0.75 4.35 4.11 3i5aA1 LEU 292 HB2 -0.02 0.07 0.11 -0.04 1.64 1.75 3i5aA1 LEU 292 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 3i5aA1 LEU 292 HG -0.03 0.03 -0.08 -0.04 1.64 1.52 3i5aA1 LEU 292 HD13 0.08 -0.03 0.02 -0.04 0.93 0.96 3i5aA1 LEU 292 HD23 -0.29 -0.01 -0.05 -0.04 0.89 0.49 3i5aA1 THR 293 H 0.12 0.09 0.28 -0.55 8.28 8.22 3i5aA1 THR 293 HA 0.02 0.26 0.96 -0.75 4.39 4.87 3i5aA1 THR 293 HB 0.01 -0.13 0.24 -0.04 4.32 4.41 3i5aA1 THR 293 HG23 0.05 0.11 0.02 -0.04 1.22 1.37 3i5aA1 VAL 294 H -0.01 0.31 0.25 -0.55 8.24 8.24 3i5aA1 VAL 294 HA -0.03 0.10 1.08 -0.75 4.13 4.54 3i5aA1 VAL 294 HB -0.04 -0.00 -0.27 -0.04 2.12 1.77 3i5aA1 VAL 294 HG13 -0.04 0.00 -0.20 -0.04 0.97 0.69 3i5aA1 VAL 294 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.76 3i5aA1 SER 295 H -0.04 0.58 0.37 -0.55 8.46 8.82 3i5aA1 SER 295 HA -0.03 0.19 0.99 -0.75 4.49 4.88 3i5aA1 SER 295 HB2 -0.06 -0.04 0.13 -0.04 3.95 3.94 3i5aA1 SER 295 HB3 -0.04 0.10 -0.03 -0.04 3.93 3.92 3i5aA1 ILE 296 H -0.02 0.56 0.31 -0.55 8.25 8.55 3i5aA1 ILE 296 HA -0.02 0.32 1.22 -0.75 4.18 4.95 3i5aA1 ILE 296 HB -0.01 -0.06 -0.01 -0.04 1.89 1.77 3i5aA1 ILE 296 HG12 -0.02 0.03 -0.28 -0.04 1.49 1.17 3i5aA1 ILE 296 HG13 -0.02 -0.03 -0.53 -0.04 1.21 0.59 3i5aA1 ILE 296 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 3i5aA1 ILE 296 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.69 3i5aA1 GLY 297 H -0.02 0.83 0.42 -0.55 8.43 9.11 3i5aA1 GLY 297 HA2 0.00 0.26 0.79 -0.51 4.01 4.56 3i5aA1 GLY 297 HA3 -0.00 0.14 0.47 -0.51 4.01 4.10 3i5aA1 VAL 298 H 0.01 0.50 0.30 -0.55 8.24 8.50 3i5aA1 VAL 298 HA 0.01 0.31 1.04 -0.75 4.13 4.75 3i5aA1 VAL 298 HB 0.01 -0.06 -0.06 -0.04 2.12 1.97 3i5aA1 VAL 298 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3i5aA1 VAL 298 HG23 0.01 0.01 -0.22 -0.04 0.95 0.70 3i5aA1 ALA 299 H 0.03 0.38 0.26 -0.55 8.40 8.53 3i5aA1 ALA 299 HA 0.03 0.00 0.53 -0.75 4.34 4.15 3i5aA1 ALA 299 HB3 0.04 0.04 -0.20 -0.04 1.41 1.25 3i5aA1 THR 300 H 0.04 0.22 0.15 -0.55 8.28 8.14 3i5aA1 THR 300 HA 0.06 0.32 1.06 -0.75 4.39 5.07 3i5aA1 THR 300 HB 0.03 0.13 -0.13 -0.04 4.32 4.30 3i5aA1 THR 300 HG23 0.02 -0.04 -0.25 -0.04 1.22 0.92 3i5aA1 VAL 301 H 0.05 0.91 0.36 -0.55 8.24 9.01 3i5aA1 VAL 301 HA 0.02 0.15 0.96 -0.75 4.13 4.51 3i5aA1 VAL 301 HB 0.13 0.00 -0.03 -0.04 2.12 2.18 3i5aA1 VAL 301 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.73 3i5aA1 VAL 301 HG23 0.16 -0.01 -0.30 -0.04 0.95 0.76 3i5aA1 THR 302 H -0.05 0.17 0.08 -0.55 8.28 7.94 3i5aA1 THR 302 HA -0.15 0.43 0.88 -0.75 4.39 4.79 3i5aA1 THR 302 HB -0.07 -0.08 0.13 -0.04 4.32 4.27 3i5aA1 THR 302 HG23 -0.10 0.04 -0.23 -0.04 1.22 0.89 3i5aA1 PRO 303 HA -0.44 -0.07 0.32 -0.51 4.44 3.75 3i5aA1 PRO 303 HB2 -0.81 0.01 -0.02 -0.04 2.28 1.42 3i5aA1 PRO 303 HB3 -2.00 0.00 -0.01 -0.04 2.02 -0.03 3i5aA1 PRO 303 HG2 -0.94 0.08 0.07 -0.04 2.03 1.20 3i5aA1 PRO 303 HG3 -1.61 -0.05 -0.03 -0.04 2.03 0.31 3i5aA1 PRO 303 HD2 -0.36 0.17 0.04 -0.04 3.68 3.49 3i5aA1 PRO 303 HD3 -0.33 0.37 -0.01 -0.04 3.65 3.64 3i5aA1 GLN 304 H -0.08 0.06 0.19 -0.55 8.47 8.10 3i5aA1 GLN 304 HA -0.09 0.21 0.88 -0.75 4.36 4.61 3i5aA1 GLN 304 HB2 0.02 -0.06 0.08 -0.04 2.15 2.15 3i5aA1 GLN 304 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 3i5aA1 GLN 304 HG2 -0.03 0.01 -0.00 -0.04 2.40 2.34 3i5aA1 GLN 304 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 3i5aA1 GLN 304 HE21 -0.07 -0.01 -0.12 -0.04 6.97 6.72 3i5aA1 GLN 304 HE22 -0.08 0.29 -0.19 -0.04 7.69 7.67 3i5aA1 VAL 305 H -0.03 0.16 0.15 -0.55 8.24 7.97 3i5aA1 VAL 305 HA 0.01 0.07 0.52 -0.75 4.13 3.97 3i5aA1 VAL 305 HB -0.00 0.00 0.13 -0.04 2.12 2.21 3i5aA1 VAL 305 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3i5aA1 VAL 305 HG23 -0.02 0.03 0.06 -0.04 0.95 0.97 3i5aA1 GLY 306 H 0.07 0.15 0.15 -0.55 8.43 8.26 3i5aA1 GLY 306 HA2 0.07 -0.01 0.35 -0.51 4.01 3.91 3i5aA1 GLY 306 HA3 0.06 0.12 0.52 -0.51 4.01 4.19 3i5aA1 GLN 307 H 0.15 0.39 -0.68 -0.55 8.47 7.78 3i5aA1 GLN 307 HA 0.19 0.02 0.49 -0.75 4.36 4.31 3i5aA1 GLN 307 HB2 0.17 0.03 0.04 -0.04 2.15 2.34 3i5aA1 GLN 307 HB3 0.38 0.08 0.10 -0.04 2.02 2.55 3i5aA1 GLN 307 HG2 0.66 -0.02 -0.17 -0.04 2.40 2.83 3i5aA1 GLN 307 HG3 0.24 -0.01 0.05 -0.04 2.39 2.62 3i5aA1 GLN 307 HE21 0.14 0.05 -0.06 -0.04 6.97 7.07 3i5aA1 GLN 307 HE22 0.26 -0.04 -0.06 -0.04 7.69 7.82 3i5aA1 HIS 308 H 0.19 0.13 0.19 -0.55 8.41 8.38 3i5aA1 HIS 308 HA -0.16 0.21 0.79 -0.75 4.63 4.72 3i5aA1 HIS 308 HB2 -0.05 0.15 0.07 -0.04 3.26 3.40 3i5aA1 HIS 308 HB3 -0.10 -0.05 0.16 -0.04 3.20 3.17 3i5aA1 HIS 308 HD2 -0.06 0.08 0.01 -0.04 6.97 6.95 3i5aA1 HIS 308 HE1 -0.16 0.05 -0.02 -0.04 7.75 7.58 3i5aA1 SER 309 H -1.26 0.26 0.16 -0.55 8.46 7.07 3i5aA1 SER 309 HA -3.32 0.08 0.17 -0.75 4.49 0.67 3i5aA1 SER 309 HB2 -0.74 0.02 0.04 -0.04 3.95 3.23 3i5aA1 SER 309 HB3 -1.83 0.09 0.11 -0.04 3.93 2.26 3i5aA1 ARG 310 H 0.38 0.08 -0.58 -0.55 8.46 7.79 3i5aA1 ARG 310 HA -0.06 0.04 0.33 -0.75 4.34 3.90 3i5aA1 ARG 310 HB2 -0.09 0.03 0.06 -0.04 1.90 1.85 3i5aA1 ARG 310 HB3 -0.16 0.01 0.04 -0.04 1.80 1.65 3i5aA1 ARG 310 HG2 -0.19 -0.02 -0.04 -0.04 1.67 1.39 3i5aA1 ARG 310 HG3 -0.11 0.02 -0.32 -0.04 1.67 1.21 3i5aA1 ARG 310 HD2 -0.18 0.03 -0.05 -0.04 3.22 2.98 3i5aA1 ARG 310 HD3 -0.27 0.01 -0.02 -0.04 3.22 2.89 3i5aA1 GLN 311 H -0.12 0.59 -0.18 -0.55 8.47 8.22 3i5aA1 GLN 311 HA -0.00 0.04 0.42 -0.75 4.36 4.06 3i5aA1 GLN 311 HB2 0.06 0.01 0.11 -0.04 2.15 2.29 3i5aA1 GLN 311 HB3 0.14 0.03 0.02 -0.04 2.02 2.16 3i5aA1 GLN 311 HG2 0.13 0.03 -0.04 -0.04 2.40 2.48 3i5aA1 GLN 311 HG3 0.13 -0.00 -0.23 -0.04 2.39 2.24 3i5aA1 GLN 311 HE21 0.03 0.02 -0.00 -0.04 6.97 6.98 3i5aA1 GLN 311 HE22 0.06 0.02 -0.03 -0.04 7.69 7.69 3i5aA1 LEU 312 H -0.07 0.36 -0.22 -0.55 8.37 7.89 3i5aA1 LEU 312 HA 0.13 0.03 0.30 -0.75 4.35 4.06 3i5aA1 LEU 312 HB2 0.43 -0.02 0.02 -0.04 1.64 2.03 3i5aA1 LEU 312 HB3 0.07 0.14 0.06 -0.04 1.64 1.87 3i5aA1 LEU 312 HG 0.12 -0.03 -0.30 -0.04 1.64 1.39 3i5aA1 LEU 312 HD13 0.15 0.01 -0.16 -0.04 0.93 0.89 3i5aA1 LEU 312 HD23 0.24 0.01 -0.20 -0.04 0.89 0.90 3i5aA1 ILE 313 H -0.02 0.26 -0.21 -0.55 8.25 7.73 3i5aA1 ILE 313 HA 0.02 0.05 0.36 -0.75 4.18 3.86 3i5aA1 ILE 313 HB 0.01 0.10 0.14 -0.04 1.89 2.10 3i5aA1 ILE 313 HG12 0.17 0.01 -0.05 -0.04 1.49 1.58 3i5aA1 ILE 313 HG13 0.12 -0.00 -0.06 -0.04 1.21 1.23 3i5aA1 ILE 313 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 3i5aA1 ILE 313 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 3i5aA1 LEU 314 H -0.01 0.65 -0.05 -0.55 8.37 8.42 3i5aA1 LEU 314 HA -0.01 0.00 0.40 -0.75 4.35 3.99 3i5aA1 LEU 314 HB2 -0.00 0.12 0.14 -0.04 1.64 1.85 3i5aA1 LEU 314 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.58 3i5aA1 LEU 314 HG -0.03 0.27 0.04 -0.04 1.64 1.89 3i5aA1 LEU 314 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 3i5aA1 LEU 314 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 3i5aA1 ASP 315 H 0.02 0.57 -0.20 -0.55 8.40 8.24 3i5aA1 ASP 315 HA 0.02 0.04 0.44 -0.75 4.63 4.38 3i5aA1 ASP 315 HB2 0.05 0.16 0.12 -0.04 2.71 3.00 3i5aA1 ASP 315 HB3 0.04 -0.13 0.05 -0.04 2.70 2.61 3i5aA1 ALA 316 H 0.02 0.45 -0.34 -0.55 8.40 7.98 3i5aA1 ALA 316 HA 0.01 0.06 0.22 -0.75 4.34 3.88 3i5aA1 ALA 316 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 3i5aA1 ASP 317 H -0.01 0.52 -0.14 -0.55 8.40 8.22 3i5aA1 ASP 317 HA -0.00 0.00 0.44 -0.75 4.63 4.31 3i5aA1 ASP 317 HB2 -0.01 0.13 0.16 -0.04 2.71 2.95 3i5aA1 ASP 317 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.60 3i5aA1 LYS 318 H 0.01 0.58 -0.08 -0.55 8.42 8.38 3i5aA1 LYS 318 HA 0.04 0.04 0.51 -0.75 4.32 4.16 3i5aA1 LYS 318 HB2 0.02 0.05 0.21 -0.04 1.87 2.12 3i5aA1 LYS 318 HB3 0.04 0.04 0.03 -0.04 1.79 1.85 3i5aA1 LYS 318 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.39 3i5aA1 LYS 318 HG3 -0.01 0.15 0.05 -0.04 1.46 1.61 3i5aA1 LYS 318 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3i5aA1 LYS 318 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 3i5aA1 LYS 318 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3i5aA1 LYS 318 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.80 3i5aA1 GLY 319 H 0.03 0.41 -0.18 -0.55 8.43 8.14 3i5aA1 GLY 319 HA2 0.04 0.03 0.04 -0.51 4.01 3.60 3i5aA1 GLY 319 HA3 0.02 0.06 0.40 -0.51 4.01 3.98 3i5aA1 LEU 320 H 0.02 0.58 -0.03 -0.55 8.37 8.40 3i5aA1 LEU 320 HA -0.00 0.04 0.17 -0.75 4.35 3.80 3i5aA1 LEU 320 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3i5aA1 LEU 320 HB3 0.02 0.03 0.14 -0.04 1.64 1.79 3i5aA1 LEU 320 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 3i5aA1 LEU 320 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.73 3i5aA1 LEU 320 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 3i5aA1 TYR 321 H 0.15 0.77 -0.18 -0.55 8.29 8.48 3i5aA1 TYR 321 HA -0.02 -0.06 0.38 -0.75 4.56 4.11 3i5aA1 TYR 321 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.07 3i5aA1 TYR 321 HB3 -0.01 0.15 0.21 -0.04 2.98 3.29 3i5aA1 TYR 321 HD2 -0.00 0.02 -0.09 -0.04 7.15 7.04 3i5aA1 TYR 321 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 3i5aA1 LEU 322 H 0.11 0.65 -0.18 -0.55 8.37 8.41 3i5aA1 LEU 322 HA -0.06 0.02 0.39 -0.75 4.35 3.95 3i5aA1 LEU 322 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 3i5aA1 LEU 322 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.49 3i5aA1 LEU 322 HG 0.13 0.14 -0.04 -0.04 1.64 1.83 3i5aA1 LEU 322 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 3i5aA1 LEU 322 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.89 3i5aA1 ALA 323 H -0.01 0.64 -0.07 -0.55 8.40 8.40 3i5aA1 ALA 323 HA -0.03 0.02 0.14 -0.75 4.34 3.71 3i5aA1 ALA 323 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3i5aA1 LYS 324 H -0.09 0.56 -0.36 -0.55 8.42 7.98 3i5aA1 LYS 324 HA -0.10 -0.12 0.51 -0.75 4.32 3.85 3i5aA1 LYS 324 HB2 -0.16 0.17 0.13 -0.04 1.87 1.97 3i5aA1 LYS 324 HB3 -0.13 -0.08 0.01 -0.04 1.79 1.54 3i5aA1 LYS 324 HG2 -0.09 -0.14 0.02 -0.04 1.46 1.21 3i5aA1 LYS 324 HG3 -0.06 0.24 0.00 -0.04 1.46 1.61 3i5aA1 LYS 324 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 3i5aA1 LYS 324 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.50 3i5aA1 LYS 324 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.85 3i5aA1 LYS 324 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.82 3i5aA1 ASN 325 H -0.27 0.63 -0.12 -0.55 8.53 8.23 3i5aA1 ASN 325 HA -0.14 0.01 0.60 -0.75 4.76 4.47 3i5aA1 ASN 325 HB2 -0.43 0.16 0.20 -0.04 2.88 2.77 3i5aA1 ASN 325 HB3 -0.18 -0.06 0.25 -0.04 2.79 2.75 3i5aA1 ASN 325 HD21 -0.63 -0.10 -0.00 -0.04 7.03 6.26 3i5aA1 ASN 325 HD22 -1.22 0.38 0.10 -0.04 7.74 6.96 3i5aA1 ASN 326 H -0.08 0.18 -0.76 -0.55 8.53 7.33 3i5aA1 ASN 326 HA -0.03 0.08 0.55 -0.75 4.76 4.60 3i5aA1 ASN 326 HB2 -0.04 0.04 -0.18 -0.04 2.88 2.66 3i5aA1 ASN 326 HB3 -0.03 0.05 -0.08 -0.04 2.79 2.68 3i5aA1 ASN 326 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.97 3i5aA1 ASN 326 HD22 -0.02 0.04 0.11 -0.04 7.74 7.83 3i5aA1 GLY 327 H -0.04 0.19 0.12 -0.55 8.43 8.15 3i5aA1 GLY 327 HA2 0.01 -0.07 0.28 -0.51 4.01 3.72 3i5aA1 GLY 327 HA3 -0.00 0.21 0.80 -0.51 4.01 4.51 3i5aA1 ARG 328 H -0.05 0.20 0.18 -0.55 8.46 8.24 3i5aA1 ARG 328 HA -0.08 -0.04 0.27 -0.75 4.34 3.75 3i5aA1 ARG 328 HB2 -0.03 0.25 0.09 -0.04 1.90 2.16 3i5aA1 ARG 328 HB3 -0.14 -0.22 0.13 -0.04 1.80 1.53 3i5aA1 ARG 328 HG2 -0.10 0.07 -0.07 -0.04 1.67 1.54 3i5aA1 ARG 328 HG3 -0.10 0.03 -0.16 -0.04 1.67 1.40 3i5aA1 ARG 328 HD2 -0.77 -0.11 0.01 -0.04 3.22 2.31 3i5aA1 ARG 328 HD3 -0.25 -0.04 0.05 -0.04 3.22 2.94 3i5aA1 ASN 329 H -0.05 -0.04 -0.03 -0.55 8.53 7.86 3i5aA1 ASN 329 HA -0.02 0.12 0.37 -0.75 4.76 4.47 3i5aA1 ASN 329 HB2 0.01 -0.09 0.06 -0.04 2.88 2.82 3i5aA1 ASN 329 HB3 0.01 0.18 -0.04 -0.04 2.79 2.90 3i5aA1 ASN 329 HD21 0.01 -0.01 0.08 -0.04 7.03 7.06 3i5aA1 ASN 329 HD22 0.01 0.04 0.12 -0.04 7.74 7.87 3i5aA1 GLN 330 H -0.03 0.06 -0.13 -0.55 8.47 7.82 3i5aA1 GLN 330 HA -0.01 0.11 0.65 -0.75 4.36 4.35 3i5aA1 GLN 330 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.11 3i5aA1 GLN 330 HB3 -0.01 0.21 -0.23 -0.04 2.02 1.96 3i5aA1 GLN 330 HG2 -0.03 -0.19 -0.27 -0.04 2.40 1.87 3i5aA1 GLN 330 HG3 -0.02 -0.09 -0.34 -0.04 2.39 1.89 3i5aA1 GLN 330 HE21 -0.01 0.24 -0.04 -0.04 6.97 7.11 3i5aA1 GLN 330 HE22 -0.01 -0.09 -0.08 -0.04 7.69 7.46 3i5aA1 VAL 331 H -0.01 0.21 0.17 -0.55 8.24 8.06 3i5aA1 VAL 331 HA -0.01 0.26 1.00 -0.75 4.13 4.63 3i5aA1 VAL 331 HB -0.01 0.00 0.07 -0.04 2.12 2.15 3i5aA1 VAL 331 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.70 3i5aA1 VAL 331 HG23 -0.01 -0.02 -0.26 -0.04 0.95 0.62 3i5aA1 ALA 332 H -0.00 0.55 0.31 -0.55 8.40 8.72 3i5aA1 ALA 332 HA 0.00 0.10 0.74 -0.75 4.34 4.42 3i5aA1 ALA 332 HB3 0.00 0.06 -0.01 -0.04 1.41 1.41 3i5aA1 ALA 333 H 0.01 0.19 0.15 -0.55 8.40 8.20 3i5aA1 ALA 333 HA 0.02 0.14 0.84 -0.75 4.34 4.58 3i5aA1 ALA 333 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 3i5aA1 GLY 334 H 0.02 0.61 0.36 -0.55 8.43 8.88 3i5aA1 GLY 334 HA2 0.03 0.15 0.41 -0.51 4.01 4.09 3i5aA1 GLY 334 HA3 0.03 0.09 0.37 -0.51 4.01 3.99