============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 -5.718 11.104 -13.647 -99.200 -91.000 PHE 34 1.000 -1.779 14.303 -14.075 -99.200 -91.000 PHE 62 1.000 -5.586 18.994 -20.510 -99.200 -91.000 PHE 66 1.000 -2.660 8.900 -19.263 -99.200 -91.000 TYR 69 0.840 -15.520 5.631 -14.986 -99.200 -91.000 TYR 91 0.840 -9.383 12.176 -26.801 -99.200 -91.000 TYR 115 0.840 -7.602 -5.214 -17.156 -99.200 -91.000 PHE 130 1.000 -21.384 1.308 10.447 -99.200 -91.000 TYR 139 0.840 -14.390 1.337 4.315 -99.200 -91.000 PHE 153 1.000 -3.305 4.704 -2.485 -99.200 -91.000 PHE 160 1.000 -2.685 5.749 -13.746 -99.200 -91.000 PHE 193 1.000 6.171 -3.607 3.173 -99.200 -91.000 TYR 197 0.840 9.391 -12.021 10.903 -99.200 -91.000 PHE 221 1.000 -25.335 -4.433 -2.864 -99.200 -91.000 TYR 229 0.840 -30.223 -3.849 7.236 -99.200 -91.000 HIS 237 0.900 -17.543 1.011 7.706 -99.200 -91.000 HIS 265 0.900 6.330 11.045 -9.421 -99.200 -91.000 PHE 277 1.000 14.549 11.274 8.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iqeE1 THR 2 HA 0.01 -0.06 0.20 -0.75 4.39 3.79 3iqeE1 THR 2 HB -0.01 -0.04 -0.02 -0.04 4.32 4.21 3iqeE1 THR 2 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 3iqeE1 VAL 3 H -0.02 0.17 0.06 -0.55 8.24 7.89 3iqeE1 VAL 3 HA -0.03 0.16 0.51 -0.75 4.13 4.01 3iqeE1 VAL 3 HB -0.05 -0.06 0.12 -0.04 2.12 2.08 3iqeE1 VAL 3 HG13 -0.08 -0.03 -0.40 -0.04 0.97 0.42 3iqeE1 VAL 3 HG23 -0.04 0.01 0.03 -0.04 0.95 0.90 3iqeE1 ALA 4 H -0.01 0.68 0.07 -0.55 8.40 8.60 3iqeE1 ALA 4 HA 0.02 0.11 0.65 -0.75 4.34 4.37 3iqeE1 ALA 4 HB3 0.12 -0.00 0.08 -0.04 1.41 1.56 3iqeE1 LYS 5 H -0.06 0.18 0.28 -0.55 8.42 8.27 3iqeE1 LYS 5 HA -0.00 0.37 1.04 -0.75 4.32 4.97 3iqeE1 LYS 5 HB2 -0.30 0.05 0.08 -0.04 1.87 1.65 3iqeE1 LYS 5 HB3 -0.60 -0.04 -0.06 -0.04 1.79 1.05 3iqeE1 LYS 5 HG2 -0.36 -0.05 -0.08 -0.04 1.46 0.93 3iqeE1 LYS 5 HG3 -0.20 0.01 -0.45 -0.04 1.46 0.77 3iqeE1 LYS 5 HD2 -0.95 0.15 -0.04 -0.04 1.69 0.81 3iqeE1 LYS 5 HD3 -0.33 -0.09 -0.06 -0.04 1.68 1.15 3iqeE1 LYS 5 HE2 -0.18 -0.00 0.02 -0.04 2.99 2.78 3iqeE1 LYS 5 HE3 -0.30 0.17 0.04 -0.04 2.99 2.85 3iqeE1 ALA 6 H 0.32 0.52 0.38 -0.55 8.40 9.07 3iqeE1 ALA 6 HA -0.39 0.26 0.86 -0.75 4.34 4.31 3iqeE1 ALA 6 HB3 -0.79 0.00 -0.12 -0.04 1.41 0.46 3iqeE1 ILE 7 H -0.28 0.47 0.38 -0.55 8.25 8.27 3iqeE1 ILE 7 HA -0.04 0.23 1.05 -0.75 4.18 4.67 3iqeE1 ILE 7 HB -0.13 -0.00 0.11 -0.04 1.89 1.82 3iqeE1 ILE 7 HG12 -0.19 -0.02 -0.03 -0.04 1.49 1.21 3iqeE1 ILE 7 HG13 0.06 -0.05 -0.31 -0.04 1.21 0.87 3iqeE1 ILE 7 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 3iqeE1 ILE 7 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.71 3iqeE1 PHE 8 H 0.10 0.61 0.43 -0.55 8.34 8.92 3iqeE1 PHE 8 HA -0.09 0.22 1.01 -0.75 4.62 5.00 3iqeE1 PHE 8 HB2 -0.17 0.01 0.20 -0.04 3.15 3.16 3iqeE1 PHE 8 HB3 -0.15 -0.02 -0.01 -0.04 3.06 2.84 3iqeE1 PHE 8 HD2 -0.28 0.04 -0.12 -0.04 7.28 6.89 3iqeE1 PHE 8 HE2 -1.24 0.02 -0.20 -0.04 7.38 5.92 3iqeE1 PHE 8 HZ -0.86 0.07 -0.18 -0.04 7.32 6.30 3iqeE1 ILE 9 H 0.03 0.84 0.49 -0.55 8.25 9.06 3iqeE1 ILE 9 HA 0.01 0.36 1.20 -0.75 4.18 5.00 3iqeE1 ILE 9 HB 0.15 -0.06 0.12 -0.04 1.89 2.06 3iqeE1 ILE 9 HG12 0.04 0.00 -0.19 -0.04 1.49 1.31 3iqeE1 ILE 9 HG13 0.03 -0.03 -0.36 -0.04 1.21 0.81 3iqeE1 ILE 9 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.73 3iqeE1 ILE 9 HD13 0.11 -0.00 -0.16 -0.04 0.88 0.78 3iqeE1 LYS 10 H -0.03 0.45 0.38 -0.55 8.42 8.67 3iqeE1 LYS 10 HA -0.18 0.39 0.91 -0.75 4.32 4.69 3iqeE1 LYS 10 HB2 -0.04 -0.07 0.13 -0.04 1.87 1.84 3iqeE1 LYS 10 HB3 -0.06 0.04 -0.04 -0.04 1.79 1.69 3iqeE1 LYS 10 HG2 -0.05 0.06 -0.21 -0.04 1.46 1.21 3iqeE1 LYS 10 HG3 -0.03 -0.02 -0.29 -0.04 1.46 1.08 3iqeE1 LYS 10 HD2 -0.06 -0.05 -0.10 -0.04 1.69 1.45 3iqeE1 LYS 10 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.44 3iqeE1 LYS 10 HE2 -0.11 0.03 -0.07 -0.04 2.99 2.80 3iqeE1 LYS 10 HE3 -0.13 -0.04 -0.09 -0.04 2.99 2.69 3iqeE1 CYS 11 H -0.21 0.49 0.22 -0.55 8.50 8.45 3iqeE1 CYS 11 HA 0.01 0.08 0.86 -0.75 4.58 4.77 3iqeE1 CYS 11 HB2 0.14 -0.01 0.04 -0.04 2.97 3.10 3iqeE1 CYS 11 HB3 0.09 0.06 0.03 -0.04 2.97 3.11 3iqeE1 GLY 12 H 0.01 0.46 -0.01 -0.55 8.43 8.35 3iqeE1 GLY 12 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 3iqeE1 GLY 12 HA3 0.03 0.05 0.51 -0.51 4.01 4.09 3iqeE1 ASN 13 H 0.03 0.14 0.14 -0.55 8.53 8.29 3iqeE1 ASN 13 HA 0.01 0.22 0.85 -0.75 4.76 5.09 3iqeE1 ASN 13 HB2 0.02 -0.00 -0.23 -0.04 2.88 2.62 3iqeE1 ASN 13 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.73 3iqeE1 ASN 13 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 3iqeE1 ASN 13 HD22 0.01 0.12 -0.04 -0.04 7.74 7.78 3iqeE1 LEU 14 H 0.03 0.28 0.06 -0.55 8.37 8.21 3iqeE1 LEU 14 HA 0.08 0.21 0.57 -0.75 4.35 4.46 3iqeE1 LEU 14 HB2 0.05 0.08 -0.16 -0.04 1.64 1.56 3iqeE1 LEU 14 HB3 0.08 -0.26 -0.16 -0.04 1.64 1.26 3iqeE1 LEU 14 HG 0.08 0.01 -0.05 -0.04 1.64 1.63 3iqeE1 LEU 14 HD13 0.07 0.02 -0.01 -0.04 0.93 0.98 3iqeE1 LEU 14 HD23 0.06 -0.04 -0.43 -0.04 0.89 0.43 3iqeE1 GLY 15 H 0.10 0.22 0.03 -0.55 8.43 8.24 3iqeE1 GLY 15 HA2 0.12 0.13 0.34 -0.51 4.01 4.08 3iqeE1 GLY 15 HA3 0.13 0.08 0.24 -0.51 4.01 3.96 3iqeE1 THR 16 H 0.16 0.06 -0.22 -0.55 8.28 7.74 3iqeE1 THR 16 HA 0.40 0.13 0.32 -0.75 4.39 4.49 3iqeE1 THR 16 HB 0.15 0.01 -0.07 -0.04 4.32 4.37 3iqeE1 THR 16 HG23 0.22 0.03 -0.14 -0.04 1.22 1.29 3iqeE1 SER 17 H 0.08 -0.01 -0.38 -0.55 8.46 7.60 3iqeE1 SER 17 HA 0.02 0.10 0.24 -0.75 4.49 4.09 3iqeE1 SER 17 HB2 -0.03 0.17 -0.12 -0.04 3.95 3.93 3iqeE1 SER 17 HB3 0.02 -0.04 -0.17 -0.04 3.93 3.70 3iqeE1 MET 18 H 0.03 0.38 -0.36 -0.55 8.47 7.97 3iqeE1 MET 18 HA -0.04 0.06 0.28 -0.75 4.52 4.06 3iqeE1 MET 18 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 3iqeE1 MET 18 HB3 0.03 0.11 0.09 -0.04 2.03 2.22 3iqeE1 MET 18 HG2 -0.01 0.02 -0.15 -0.04 2.63 2.45 3iqeE1 MET 18 HG3 -0.02 0.00 -0.01 -0.04 2.56 2.49 3iqeE1 MET 18 HE3 0.06 -0.01 -0.09 -0.04 2.10 2.02 3iqeE1 MET 19 H -0.08 0.27 -0.39 -0.55 8.47 7.72 3iqeE1 MET 19 HA -0.18 0.17 0.47 -0.75 4.52 4.23 3iqeE1 MET 19 HB2 -0.60 0.05 0.01 -0.04 2.15 1.57 3iqeE1 MET 19 HB3 -0.48 -0.04 0.01 -0.04 2.03 1.48 3iqeE1 MET 19 HG2 -0.04 -0.04 -0.13 -0.04 2.63 2.38 3iqeE1 MET 19 HG3 -0.07 -0.03 -0.05 -0.04 2.56 2.37 3iqeE1 MET 19 HE3 -0.17 -0.01 -0.06 -0.04 2.10 1.82 3iqeE1 MET 20 H -0.16 0.33 -0.25 -0.55 8.47 7.84 3iqeE1 MET 20 HA -0.17 -0.01 -0.07 -0.75 4.52 3.52 3iqeE1 MET 20 HB2 -0.07 0.03 -0.14 -0.04 2.15 1.93 3iqeE1 MET 20 HB3 0.04 -0.00 -0.05 -0.04 2.03 1.98 3iqeE1 MET 20 HG2 -0.08 0.18 0.06 -0.04 2.63 2.75 3iqeE1 MET 20 HG3 -0.27 -0.09 -0.03 -0.04 2.56 2.13 3iqeE1 MET 20 HE3 0.07 0.01 -0.08 -0.04 2.10 2.06 3iqeE1 ASP 21 H -0.53 0.15 -0.19 -0.55 8.40 7.27 3iqeE1 ASP 21 HA -1.03 0.13 0.36 -0.75 4.63 3.33 3iqeE1 ASP 21 HB2 -0.72 0.04 -0.07 -0.04 2.71 1.92 3iqeE1 ASP 21 HB3 -1.88 0.01 -0.02 -0.04 2.70 0.77 3iqeE1 MET 22 H -0.26 0.19 -0.22 -0.55 8.47 7.63 3iqeE1 MET 22 HA -0.08 0.07 0.24 -0.75 4.52 3.99 3iqeE1 MET 22 HB2 -0.15 0.11 0.07 -0.04 2.15 2.14 3iqeE1 MET 22 HB3 -0.09 -0.00 -0.01 -0.04 2.03 1.89 3iqeE1 MET 22 HG2 -0.09 0.02 -0.05 -0.04 2.63 2.46 3iqeE1 MET 22 HG3 -0.15 -0.03 -0.01 -0.04 2.56 2.33 3iqeE1 MET 22 HE3 -0.09 0.01 -0.02 -0.04 2.10 1.96 3iqeE1 LEU 23 H -0.19 0.41 -0.44 -0.55 8.37 7.61 3iqeE1 LEU 23 HA -0.05 0.00 0.17 -0.75 4.35 3.71 3iqeE1 LEU 23 HB2 -0.09 0.19 -0.08 -0.04 1.64 1.62 3iqeE1 LEU 23 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 3iqeE1 LEU 23 HG -0.40 0.15 -0.15 -0.04 1.64 1.19 3iqeE1 LEU 23 HD13 -0.49 -0.01 -0.13 -0.04 0.93 0.25 3iqeE1 LEU 23 HD23 -0.33 -0.02 -0.09 -0.04 0.89 0.40 3iqeE1 LEU 24 H -0.04 0.36 -0.79 -0.55 8.37 7.35 3iqeE1 LEU 24 HA 0.11 0.14 0.68 -0.75 4.35 4.53 3iqeE1 LEU 24 HB2 0.17 0.16 0.01 -0.04 1.64 1.94 3iqeE1 LEU 24 HB3 0.17 -0.03 0.01 -0.04 1.64 1.75 3iqeE1 LEU 24 HG -0.11 0.19 -0.05 -0.04 1.64 1.63 3iqeE1 LEU 24 HD13 -0.16 -0.03 -0.11 -0.04 0.93 0.59 3iqeE1 LEU 24 HD23 0.21 -0.01 -0.16 -0.04 0.89 0.89 3iqeE1 ASP 25 H 0.01 0.38 -0.23 -0.55 8.40 8.01 3iqeE1 ASP 25 HA -0.09 0.07 0.64 -0.75 4.63 4.50 3iqeE1 ASP 25 HB2 -0.04 0.11 -0.20 -0.04 2.71 2.53 3iqeE1 ASP 25 HB3 -0.01 0.03 0.14 -0.04 2.70 2.81 3iqeE1 GLU 26 H 0.09 0.20 -0.04 -0.55 8.60 8.31 3iqeE1 GLU 26 HA 0.01 0.16 0.22 -0.75 4.29 3.92 3iqeE1 GLU 26 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 3iqeE1 GLU 26 HB3 0.07 0.10 0.05 -0.04 1.99 2.17 3iqeE1 GLU 26 HG2 0.05 0.02 -0.18 -0.04 2.34 2.19 3iqeE1 GLU 26 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 3iqeE1 ARG 27 H 0.02 -0.01 -0.21 -0.55 8.46 7.71 3iqeE1 ARG 27 HA -0.00 0.28 0.90 -0.75 4.34 4.78 3iqeE1 ARG 27 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 3iqeE1 ARG 27 HB3 -0.00 0.04 0.14 -0.04 1.80 1.93 3iqeE1 ARG 27 HG2 0.00 0.05 -0.04 -0.04 1.67 1.65 3iqeE1 ARG 27 HG3 0.02 -0.09 -0.29 -0.04 1.67 1.27 3iqeE1 ARG 27 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 3iqeE1 ARG 27 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 3iqeE1 ALA 28 H -0.02 0.42 -0.21 -0.55 8.40 8.05 3iqeE1 ALA 28 HA -0.04 0.05 0.30 -0.75 4.34 3.89 3iqeE1 ALA 28 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 3iqeE1 ASP 29 H -0.02 -0.08 -0.30 -0.55 8.40 7.46 3iqeE1 ASP 29 HA -0.02 0.32 0.89 -0.75 4.63 5.06 3iqeE1 ASP 29 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.75 3iqeE1 ASP 29 HB3 -0.01 0.11 -0.17 -0.04 2.70 2.59 3iqeE1 ARG 30 H -0.06 -0.02 -0.11 -0.55 8.46 7.72 3iqeE1 ARG 30 HA -0.04 0.18 0.80 -0.75 4.34 4.53 3iqeE1 ARG 30 HB2 -0.13 -0.02 0.12 -0.04 1.90 1.83 3iqeE1 ARG 30 HB3 -0.11 -0.04 -0.02 -0.04 1.80 1.59 3iqeE1 ARG 30 HG2 -0.05 0.11 -0.04 -0.04 1.67 1.66 3iqeE1 ARG 30 HG3 -0.08 -0.22 -0.00 -0.04 1.67 1.32 3iqeE1 ARG 30 HD2 -0.67 0.04 0.12 -0.04 3.22 2.67 3iqeE1 ARG 30 HD3 -0.24 0.02 0.10 -0.04 3.22 3.05 3iqeE1 GLU 31 H -0.03 0.69 0.37 -0.55 8.60 9.08 3iqeE1 GLU 31 HA -0.05 0.18 0.81 -0.75 4.29 4.48 3iqeE1 GLU 31 HB2 -0.02 0.02 0.05 -0.04 2.09 2.10 3iqeE1 GLU 31 HB3 -0.03 -0.03 0.16 -0.04 1.99 2.05 3iqeE1 GLU 31 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.22 3iqeE1 GLU 31 HG3 -0.02 0.10 0.07 -0.04 2.34 2.45 3iqeE1 ASP 32 H -0.05 0.01 -0.17 -0.55 8.40 7.64 3iqeE1 ASP 32 HA -0.04 0.31 0.90 -0.75 4.63 5.05 3iqeE1 ASP 32 HB2 -0.00 0.11 0.17 -0.04 2.71 2.95 3iqeE1 ASP 32 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 3iqeE1 VAL 33 H -0.13 0.25 -0.30 -0.55 8.24 7.51 3iqeE1 VAL 33 HA -0.14 0.41 0.93 -0.75 4.13 4.58 3iqeE1 VAL 33 HB -0.81 -0.04 -0.08 -0.04 2.12 1.15 3iqeE1 VAL 33 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.69 3iqeE1 VAL 33 HG23 -0.34 -0.04 -0.17 -0.04 0.95 0.36 3iqeE1 GLU 34 H -0.28 0.49 0.19 -0.55 8.60 8.45 3iqeE1 GLU 34 HA -0.19 0.02 0.59 -0.75 4.29 3.96 3iqeE1 GLU 34 HB2 -0.07 0.09 -0.27 -0.04 2.09 1.80 3iqeE1 GLU 34 HB3 0.00 0.01 0.04 -0.04 1.99 2.01 3iqeE1 GLU 34 HG2 0.27 -0.00 -0.09 -0.04 2.34 2.47 3iqeE1 GLU 34 HG3 0.03 -0.02 0.07 -0.04 2.34 2.39 3iqeE1 PHE 35 H -0.04 0.16 0.15 -0.55 8.34 8.06 3iqeE1 PHE 35 HA 0.13 0.37 1.20 -0.75 4.62 5.57 3iqeE1 PHE 35 HB2 -0.02 -0.07 -0.03 -0.04 3.15 2.99 3iqeE1 PHE 35 HB3 0.13 0.03 0.01 -0.04 3.06 3.19 3iqeE1 PHE 35 HD2 -0.01 0.05 -0.10 -0.04 7.28 7.18 3iqeE1 PHE 35 HE2 -0.01 0.05 -0.17 -0.04 7.38 7.21 3iqeE1 PHE 35 HZ 0.05 0.04 -0.15 -0.04 7.32 7.22 3iqeE1 ARG 36 H 0.07 0.56 0.48 -0.55 8.46 9.02 3iqeE1 ARG 36 HA -0.11 0.14 0.67 -0.75 4.34 4.29 3iqeE1 ARG 36 HB2 -0.36 -0.03 0.11 -0.04 1.90 1.59 3iqeE1 ARG 36 HB3 -0.24 -0.02 0.04 -0.04 1.80 1.54 3iqeE1 ARG 36 HG2 -1.26 0.03 -0.30 -0.04 1.67 0.10 3iqeE1 ARG 36 HG3 -0.94 -0.00 -0.06 -0.04 1.67 0.63 3iqeE1 ARG 36 HD2 -0.24 -0.07 0.08 -0.04 3.22 2.95 3iqeE1 ARG 36 HD3 -0.22 0.19 0.30 -0.04 3.22 3.45 3iqeE1 VAL 37 H -0.06 0.25 0.16 -0.55 8.24 8.04 3iqeE1 VAL 37 HA 0.02 0.28 1.12 -0.75 4.13 4.79 3iqeE1 VAL 37 HB -0.05 -0.03 0.10 -0.04 2.12 2.09 3iqeE1 VAL 37 HG13 -0.05 -0.00 -0.14 -0.04 0.97 0.74 3iqeE1 VAL 37 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.62 3iqeE1 VAL 38 H -0.01 0.67 0.40 -0.55 8.24 8.75 3iqeE1 VAL 38 HA -0.03 0.20 0.99 -0.75 4.13 4.53 3iqeE1 VAL 38 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 3iqeE1 VAL 38 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.66 3iqeE1 VAL 38 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 3iqeE1 GLY 39 H -0.01 0.31 0.28 -0.55 8.43 8.46 3iqeE1 GLY 39 HA2 0.01 0.01 0.34 -0.51 4.01 3.87 3iqeE1 GLY 39 HA3 -0.01 0.22 0.74 -0.51 4.01 4.45 3iqeE1 THR 40 H 0.01 0.44 0.27 -0.55 8.28 8.46 3iqeE1 THR 40 HA 0.01 0.21 0.89 -0.75 4.39 4.74 3iqeE1 THR 40 HB 0.02 -0.12 0.20 -0.04 4.32 4.38 3iqeE1 THR 40 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 3iqeE1 SER 41 H -0.00 0.17 -0.08 -0.55 8.46 8.00 3iqeE1 SER 41 HA -0.00 0.11 0.28 -0.75 4.49 4.11 3iqeE1 SER 41 HB2 -0.00 0.06 -0.14 -0.04 3.95 3.83 3iqeE1 SER 41 HB3 0.00 0.08 0.25 -0.04 3.93 4.22 3iqeE1 VAL 42 H 0.01 0.17 0.21 -0.55 8.24 8.08 3iqeE1 VAL 42 HA 0.01 0.04 0.23 -0.75 4.13 3.66 3iqeE1 VAL 42 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 3iqeE1 VAL 42 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 3iqeE1 VAL 42 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 3iqeE1 LYS 43 H 0.02 0.36 -0.23 -0.55 8.42 8.01 3iqeE1 LYS 43 HA 0.03 0.01 0.44 -0.75 4.32 4.04 3iqeE1 LYS 43 HB2 0.02 0.13 0.14 -0.04 1.87 2.12 3iqeE1 LYS 43 HB3 0.02 -0.12 0.05 -0.04 1.79 1.70 3iqeE1 LYS 43 HG2 0.01 -0.08 0.10 -0.04 1.46 1.45 3iqeE1 LYS 43 HG3 0.01 0.07 0.08 -0.04 1.46 1.58 3iqeE1 LYS 43 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 3iqeE1 LYS 43 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3iqeE1 LYS 43 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3iqeE1 LYS 43 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 3iqeE1 MET 44 H 0.04 0.10 0.18 -0.55 8.47 8.24 3iqeE1 MET 44 HA 0.07 0.18 0.67 -0.75 4.52 4.69 3iqeE1 MET 44 HB2 0.09 0.02 0.06 -0.04 2.15 2.28 3iqeE1 MET 44 HB3 0.07 0.09 -0.45 -0.04 2.03 1.69 3iqeE1 MET 44 HG2 0.04 0.13 -0.00 -0.04 2.63 2.76 3iqeE1 MET 44 HG3 0.05 -0.05 -0.05 -0.04 2.56 2.47 3iqeE1 MET 44 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.07 3iqeE1 ASP 45 H 0.03 0.01 0.07 -0.55 8.40 7.97 3iqeE1 ASP 45 HA 0.02 0.18 0.65 -0.75 4.63 4.72 3iqeE1 ASP 45 HB2 0.02 0.09 0.13 -0.04 2.71 2.90 3iqeE1 ASP 45 HB3 0.02 0.06 0.15 -0.04 2.70 2.88 3iqeE1 PRO 46 HA 0.01 0.12 0.37 -0.51 4.44 4.43 3iqeE1 PRO 46 HB2 0.00 -0.00 0.08 -0.04 2.28 2.32 3iqeE1 PRO 46 HB3 -0.00 0.14 0.03 -0.04 2.02 2.15 3iqeE1 PRO 46 HG2 0.00 0.09 0.06 -0.04 2.03 2.14 3iqeE1 PRO 46 HG3 0.00 0.08 -0.14 -0.04 2.03 1.92 3iqeE1 PRO 46 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 3iqeE1 PRO 46 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 3iqeE1 GLU 47 H 0.01 0.12 -0.17 -0.55 8.60 8.01 3iqeE1 GLU 47 HA 0.01 0.12 0.34 -0.75 4.29 4.01 3iqeE1 GLU 47 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 3iqeE1 GLU 47 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 3iqeE1 GLU 47 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 3iqeE1 GLU 47 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 3iqeE1 CYS 48 H 0.02 0.16 -0.44 -0.55 8.50 7.69 3iqeE1 CYS 48 HA 0.02 0.10 0.38 -0.75 4.58 4.33 3iqeE1 CYS 48 HB2 0.03 0.01 -0.09 -0.04 2.97 2.88 3iqeE1 CYS 48 HB3 0.03 0.13 -0.09 -0.04 2.97 3.00 3iqeE1 VAL 49 H 0.04 0.48 -0.14 -0.55 8.24 8.07 3iqeE1 VAL 49 HA 0.10 0.03 0.29 -0.75 4.13 3.80 3iqeE1 VAL 49 HB 0.02 0.09 0.01 -0.04 2.12 2.20 3iqeE1 VAL 49 HG13 -0.00 0.03 -0.27 -0.04 0.97 0.69 3iqeE1 VAL 49 HG23 0.11 -0.03 -0.23 -0.04 0.95 0.77 3iqeE1 GLU 50 H 0.02 0.53 -0.17 -0.55 8.60 8.44 3iqeE1 GLU 50 HA 0.01 0.05 0.35 -0.75 4.29 3.94 3iqeE1 GLU 50 HB2 0.01 0.13 0.09 -0.04 2.09 2.28 3iqeE1 GLU 50 HB3 0.01 0.10 0.07 -0.04 1.99 2.13 3iqeE1 GLU 50 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 3iqeE1 GLU 50 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 3iqeE1 ALA 51 H 0.02 0.43 -0.32 -0.55 8.40 7.98 3iqeE1 ALA 51 HA 0.02 -0.00 0.29 -0.75 4.34 3.89 3iqeE1 ALA 51 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 3iqeE1 ALA 52 H 0.04 0.58 -0.15 -0.55 8.40 8.33 3iqeE1 ALA 52 HA 0.03 0.00 0.42 -0.75 4.34 4.03 3iqeE1 ALA 52 HB3 0.07 0.00 0.01 -0.04 1.41 1.46 3iqeE1 VAL 53 H 0.05 0.71 -0.08 -0.55 8.24 8.37 3iqeE1 VAL 53 HA 0.05 -0.01 0.23 -0.75 4.13 3.65 3iqeE1 VAL 53 HB 0.02 0.09 0.09 -0.04 2.12 2.28 3iqeE1 VAL 53 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 3iqeE1 VAL 53 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 3iqeE1 GLU 54 H 0.02 0.61 -0.18 -0.55 8.60 8.51 3iqeE1 GLU 54 HA 0.02 0.03 0.34 -0.75 4.29 3.93 3iqeE1 GLU 54 HB2 0.02 0.10 0.11 -0.04 2.09 2.27 3iqeE1 GLU 54 HB3 0.02 -0.04 -0.05 -0.04 1.99 1.87 3iqeE1 GLU 54 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.29 3iqeE1 GLU 54 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 3iqeE1 MET 55 H 0.02 0.48 -0.31 -0.55 8.47 8.11 3iqeE1 MET 55 HA 0.00 -0.02 0.44 -0.75 4.52 4.19 3iqeE1 MET 55 HB2 0.01 0.21 0.27 -0.04 2.15 2.60 3iqeE1 MET 55 HB3 -0.01 -0.07 -0.03 -0.04 2.03 1.88 3iqeE1 MET 55 HG2 -0.00 -0.05 0.07 -0.04 2.63 2.61 3iqeE1 MET 55 HG3 0.00 0.05 0.06 -0.04 2.56 2.63 3iqeE1 MET 55 HE3 0.01 0.05 -0.06 -0.04 2.10 2.06 3iqeE1 ALA 56 H 0.01 0.51 -0.12 -0.55 8.40 8.25 3iqeE1 ALA 56 HA -0.04 -0.01 0.40 -0.75 4.34 3.93 3iqeE1 ALA 56 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 3iqeE1 LEU 57 H 0.01 0.72 -0.04 -0.55 8.37 8.52 3iqeE1 LEU 57 HA 0.01 0.04 0.47 -0.75 4.35 4.11 3iqeE1 LEU 57 HB2 0.04 0.05 0.08 -0.04 1.64 1.77 3iqeE1 LEU 57 HB3 0.09 -0.03 0.03 -0.04 1.64 1.68 3iqeE1 LEU 57 HG 0.04 0.05 0.02 -0.04 1.64 1.72 3iqeE1 LEU 57 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 3iqeE1 LEU 57 HD23 0.15 0.00 -0.03 -0.04 0.89 0.98 3iqeE1 ASP 58 H 0.01 0.62 -0.20 -0.55 8.40 8.28 3iqeE1 ASP 58 HA 0.03 0.01 0.52 -0.75 4.63 4.43 3iqeE1 ASP 58 HB2 0.00 0.14 0.20 -0.04 2.71 3.02 3iqeE1 ASP 58 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.57 3iqeE1 ILE 59 H -0.01 0.49 -0.05 -0.55 8.25 8.12 3iqeE1 ILE 59 HA 0.01 0.05 0.57 -0.75 4.18 4.05 3iqeE1 ILE 59 HB -0.06 -0.04 0.09 -0.04 1.89 1.84 3iqeE1 ILE 59 HG12 -0.07 0.19 0.13 -0.04 1.49 1.70 3iqeE1 ILE 59 HG13 -0.14 -0.02 -0.20 -0.04 1.21 0.81 3iqeE1 ILE 59 HG23 -0.04 0.04 0.04 -0.04 0.93 0.93 3iqeE1 ILE 59 HD13 -0.14 -0.03 -0.06 -0.04 0.88 0.62 3iqeE1 ALA 60 H -0.01 0.55 -0.23 -0.55 8.40 8.16 3iqeE1 ALA 60 HA 0.06 -0.03 0.41 -0.75 4.34 4.02 3iqeE1 ALA 60 HB3 -0.20 0.05 0.06 -0.04 1.41 1.28 3iqeE1 GLU 61 H 0.06 0.36 -0.44 -0.55 8.60 8.03 3iqeE1 GLU 61 HA 0.11 0.02 0.35 -0.75 4.29 4.01 3iqeE1 GLU 61 HB2 0.05 0.28 0.18 -0.04 2.09 2.56 3iqeE1 GLU 61 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.93 3iqeE1 GLU 61 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 3iqeE1 GLU 61 HG3 0.05 0.02 0.08 -0.04 2.34 2.45 3iqeE1 ASP 62 H 0.07 0.18 -0.16 -0.55 8.40 7.95 3iqeE1 ASP 62 HA 0.05 0.13 0.71 -0.75 4.63 4.77 3iqeE1 ASP 62 HB2 0.06 0.01 0.08 -0.04 2.71 2.83 3iqeE1 ASP 62 HB3 0.06 -0.02 0.02 -0.04 2.70 2.72 3iqeE1 PHE 63 H 0.18 0.41 -0.08 -0.55 8.34 8.29 3iqeE1 PHE 63 HA -0.02 0.06 0.42 -0.75 4.62 4.33 3iqeE1 PHE 63 HB2 -0.03 -0.04 -0.02 -0.04 3.15 3.02 3iqeE1 PHE 63 HB3 -0.06 -0.03 -0.06 -0.04 3.06 2.86 3iqeE1 PHE 63 HD2 -0.06 -0.01 -0.16 -0.04 7.28 7.01 3iqeE1 PHE 63 HE2 -0.04 -0.05 -0.17 -0.04 7.38 7.08 3iqeE1 PHE 63 HZ -0.01 0.06 -0.37 -0.04 7.32 6.96 3iqeE1 GLU 64 H 0.07 0.59 -0.05 -0.55 8.60 8.67 3iqeE1 GLU 64 HA 0.07 0.05 0.27 -0.75 4.29 3.93 3iqeE1 GLU 64 HB2 -0.12 0.13 -0.02 -0.04 2.09 2.03 3iqeE1 GLU 64 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.96 3iqeE1 GLU 64 HG2 0.04 0.05 -0.08 -0.04 2.34 2.31 3iqeE1 GLU 64 HG3 -0.00 0.06 -0.59 -0.04 2.34 1.77 3iqeE1 PRO 65 HA -0.20 0.04 0.21 -0.51 4.44 3.98 3iqeE1 PRO 65 HB2 -0.16 0.14 -0.08 -0.04 2.28 2.14 3iqeE1 PRO 65 HB3 0.08 -0.09 -0.14 -0.04 2.02 1.83 3iqeE1 PRO 65 HG2 -0.48 0.06 -0.12 -0.04 2.03 1.45 3iqeE1 PRO 65 HG3 -0.39 -0.05 -0.07 -0.04 2.03 1.48 3iqeE1 PRO 65 HD2 -0.15 0.12 0.10 -0.04 3.68 3.71 3iqeE1 PRO 65 HD3 -0.00 -0.01 0.05 -0.04 3.65 3.65 3iqeE1 ASP 66 H -0.10 0.44 0.33 -0.55 8.40 8.52 3iqeE1 ASP 66 HA 0.10 0.12 0.68 -0.75 4.63 4.78 3iqeE1 ASP 66 HB2 0.11 0.03 0.21 -0.04 2.71 3.03 3iqeE1 ASP 66 HB3 0.18 -0.05 0.15 -0.04 2.70 2.94 3iqeE1 PHE 67 H -0.27 0.25 0.20 -0.55 8.34 7.96 3iqeE1 PHE 67 HA 0.06 0.25 0.26 -0.75 4.62 4.44 3iqeE1 PHE 67 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 3iqeE1 PHE 67 HB3 0.04 0.13 0.02 -0.04 3.06 3.21 3iqeE1 PHE 67 HD2 -0.01 0.03 -0.36 -0.04 7.28 6.90 3iqeE1 PHE 67 HE2 -0.07 -0.04 -0.20 -0.04 7.38 7.03 3iqeE1 PHE 67 HZ 0.09 -0.02 -0.17 -0.04 7.32 7.19 3iqeE1 ILE 68 H 0.21 0.75 0.34 -0.55 8.25 9.00 3iqeE1 ILE 68 HA -0.19 0.15 1.04 -0.75 4.18 4.43 3iqeE1 ILE 68 HB 0.05 0.08 0.04 -0.04 1.89 2.02 3iqeE1 ILE 68 HG12 -0.16 -0.07 -0.02 -0.04 1.49 1.20 3iqeE1 ILE 68 HG13 -0.16 0.02 -0.46 -0.04 1.21 0.56 3iqeE1 ILE 68 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.66 3iqeE1 ILE 68 HD13 -0.17 -0.00 -0.13 -0.04 0.88 0.53 3iqeE1 VAL 69 H -0.25 0.77 0.45 -0.55 8.24 8.66 3iqeE1 VAL 69 HA 0.11 0.27 1.16 -0.75 4.13 4.92 3iqeE1 VAL 69 HB -0.45 -0.10 0.11 -0.04 2.12 1.65 3iqeE1 VAL 69 HG13 0.23 -0.02 -0.25 -0.04 0.97 0.89 3iqeE1 VAL 69 HG23 -0.17 0.01 -0.22 -0.04 0.95 0.54 3iqeE1 TYR 70 H 0.21 0.81 0.41 -0.55 8.29 9.16 3iqeE1 TYR 70 HA 0.04 0.15 1.08 -0.75 4.56 5.08 3iqeE1 TYR 70 HB2 0.04 0.02 -0.03 -0.04 3.06 3.05 3iqeE1 TYR 70 HB3 0.05 0.01 0.14 -0.04 2.98 3.15 3iqeE1 TYR 70 HD2 0.04 -0.03 -0.14 -0.04 7.15 6.98 3iqeE1 TYR 70 HE2 0.03 -0.02 -0.17 -0.04 6.85 6.65 3iqeE1 GLY 71 H -0.47 0.93 0.41 -0.55 8.43 8.76 3iqeE1 GLY 71 HA2 -0.05 0.23 1.17 -0.51 4.01 4.85 3iqeE1 GLY 71 HA3 -0.07 -0.08 0.31 -0.51 4.01 3.66 3iqeE1 GLY 72 H -0.02 0.73 0.34 -0.55 8.43 8.94 3iqeE1 GLY 72 HA2 -0.03 -0.13 0.14 -0.51 4.01 3.48 3iqeE1 GLY 72 HA3 -0.08 0.35 0.56 -0.51 4.01 4.32 3iqeE1 PRO 73 HA 0.06 -0.11 0.42 -0.51 4.44 4.30 3iqeE1 PRO 73 HB2 0.06 0.06 0.03 -0.04 2.28 2.39 3iqeE1 PRO 73 HB3 0.06 -0.01 0.10 -0.04 2.02 2.14 3iqeE1 PRO 73 HG2 0.05 -0.02 0.10 -0.04 2.03 2.11 3iqeE1 PRO 73 HG3 0.05 0.15 -0.07 -0.04 2.03 2.12 3iqeE1 PRO 73 HD2 0.04 0.39 0.23 -0.04 3.68 4.30 3iqeE1 PRO 73 HD3 0.02 0.07 -0.12 -0.04 3.65 3.58 3iqeE1 ASN 74 H 0.06 -0.03 0.20 -0.55 8.53 8.21 3iqeE1 ASN 74 HA 0.04 -0.04 0.38 -0.75 4.76 4.38 3iqeE1 ASN 74 HB2 0.04 -0.00 0.05 -0.04 2.88 2.92 3iqeE1 ASN 74 HB3 0.04 0.09 -0.13 -0.04 2.79 2.74 3iqeE1 ASN 74 HD21 -0.03 0.09 -0.10 -0.04 7.03 6.94 3iqeE1 ASN 74 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 3iqeE1 PRO 75 HA 0.07 0.15 0.30 -0.51 4.44 4.44 3iqeE1 PRO 75 HB2 -0.00 0.05 -0.12 -0.04 2.28 2.17 3iqeE1 PRO 75 HB3 0.05 0.13 -0.01 -0.04 2.02 2.14 3iqeE1 PRO 75 HG2 0.02 0.00 0.01 -0.04 2.03 2.03 3iqeE1 PRO 75 HG3 0.09 0.15 -0.10 -0.04 2.03 2.13 3iqeE1 PRO 75 HD2 0.03 -0.05 0.16 -0.04 3.68 3.79 3iqeE1 PRO 75 HD3 0.07 0.12 0.05 -0.04 3.65 3.85 3iqeE1 ALA 76 H 0.00 -0.04 -0.49 -0.55 8.40 7.32 3iqeE1 ALA 76 HA -0.02 0.22 0.68 -0.75 4.34 4.47 3iqeE1 ALA 76 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 3iqeE1 ALA 77 H 0.01 0.38 -0.27 -0.55 8.40 7.98 3iqeE1 ALA 77 HA -0.02 0.10 0.53 -0.75 4.34 4.20 3iqeE1 ALA 77 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3iqeE1 PRO 78 HA -0.01 0.13 0.33 -0.51 4.44 4.38 3iqeE1 PRO 78 HB2 -0.00 -0.06 0.13 -0.04 2.28 2.31 3iqeE1 PRO 78 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 3iqeE1 PRO 78 HG2 -0.01 0.03 0.12 -0.04 2.03 2.12 3iqeE1 PRO 78 HG3 -0.02 0.10 0.10 -0.04 2.03 2.18 3iqeE1 PRO 78 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 3iqeE1 PRO 78 HD3 -0.02 0.17 0.25 -0.04 3.65 4.00 3iqeE1 GLY 79 H 0.01 0.15 -0.06 -0.55 8.43 7.98 3iqeE1 GLY 79 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 3iqeE1 GLY 79 HA3 0.03 0.33 0.17 -0.51 4.01 4.03 3iqeE1 PRO 80 HA -0.23 -0.01 0.40 -0.51 4.44 4.10 3iqeE1 PRO 80 HB2 0.03 0.10 -0.03 -0.04 2.28 2.33 3iqeE1 PRO 80 HB3 0.13 -0.00 -0.04 -0.04 2.02 2.07 3iqeE1 PRO 80 HG2 0.10 0.40 0.01 -0.04 2.03 2.49 3iqeE1 PRO 80 HG3 0.22 0.00 -0.06 -0.04 2.03 2.15 3iqeE1 PRO 80 HD2 0.03 -0.02 -0.17 -0.04 3.68 3.48 3iqeE1 PRO 80 HD3 0.07 0.13 0.08 -0.04 3.65 3.89 3iqeE1 SER 81 H -0.03 0.42 -0.57 -0.55 8.46 7.73 3iqeE1 SER 81 HA -0.05 0.10 0.51 -0.75 4.49 4.29 3iqeE1 SER 81 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 3iqeE1 SER 81 HB3 -0.03 -0.08 -0.02 -0.04 3.93 3.76 3iqeE1 LYS 82 H -0.05 0.42 -0.15 -0.55 8.42 8.09 3iqeE1 LYS 82 HA -0.04 0.03 0.55 -0.75 4.32 4.11 3iqeE1 LYS 82 HB2 -0.03 0.06 0.20 -0.04 1.87 2.06 3iqeE1 LYS 82 HB3 -0.04 0.06 0.08 -0.04 1.79 1.85 3iqeE1 LYS 82 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.34 3iqeE1 LYS 82 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 3iqeE1 LYS 82 HD2 -0.02 0.01 0.04 -0.04 1.69 1.69 3iqeE1 LYS 82 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 3iqeE1 LYS 82 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 3iqeE1 LYS 82 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3iqeE1 ALA 83 H -0.17 0.35 -0.22 -0.55 8.40 7.81 3iqeE1 ALA 83 HA -0.15 0.01 0.39 -0.75 4.34 3.84 3iqeE1 ALA 83 HB3 -0.67 0.04 0.01 -0.04 1.41 0.74 3iqeE1 ARG 84 H -0.15 0.49 -0.24 -0.55 8.46 8.01 3iqeE1 ARG 84 HA -0.07 0.04 0.25 -0.75 4.34 3.80 3iqeE1 ARG 84 HB2 -0.05 0.08 0.14 -0.04 1.90 2.02 3iqeE1 ARG 84 HB3 -0.02 0.00 -0.02 -0.04 1.80 1.72 3iqeE1 ARG 84 HG2 -0.05 -0.06 -0.03 -0.04 1.67 1.49 3iqeE1 ARG 84 HG3 -0.10 0.27 0.05 -0.04 1.67 1.85 3iqeE1 ARG 84 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 3iqeE1 ARG 84 HD3 -0.00 -0.10 -0.06 -0.04 3.22 3.02 3iqeE1 GLU 85 H -0.05 0.40 -0.21 -0.55 8.60 8.19 3iqeE1 GLU 85 HA -0.01 0.05 0.36 -0.75 4.29 3.93 3iqeE1 GLU 85 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.13 3iqeE1 GLU 85 HB3 -0.03 0.06 0.20 -0.04 1.99 2.17 3iqeE1 GLU 85 HG2 -0.01 0.02 -0.20 -0.04 2.34 2.10 3iqeE1 GLU 85 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.26 3iqeE1 MET 86 H -0.03 0.54 -0.16 -0.55 8.47 8.27 3iqeE1 MET 86 HA 0.00 0.01 0.27 -0.75 4.52 4.04 3iqeE1 MET 86 HB2 -0.02 0.06 0.06 -0.04 2.15 2.20 3iqeE1 MET 86 HB3 0.01 -0.04 -0.06 -0.04 2.03 1.89 3iqeE1 MET 86 HG2 0.00 -0.05 -0.01 -0.04 2.63 2.53 3iqeE1 MET 86 HG3 -0.02 0.10 0.06 -0.04 2.56 2.67 3iqeE1 MET 86 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 3iqeE1 LEU 87 H -0.01 0.57 -0.22 -0.55 8.37 8.16 3iqeE1 LEU 87 HA 0.06 0.01 0.55 -0.75 4.35 4.22 3iqeE1 LEU 87 HB2 0.01 0.08 0.06 -0.04 1.64 1.74 3iqeE1 LEU 87 HB3 0.06 0.03 -0.06 -0.04 1.64 1.62 3iqeE1 LEU 87 HG 0.02 -0.05 -0.06 -0.04 1.64 1.51 3iqeE1 LEU 87 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.77 3iqeE1 LEU 87 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 3iqeE1 ALA 88 H 0.01 0.62 -0.04 -0.55 8.40 8.44 3iqeE1 ALA 88 HA 0.03 0.10 0.41 -0.75 4.34 4.13 3iqeE1 ALA 88 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3iqeE1 ASP 89 H 0.01 0.25 -0.33 -0.55 8.40 7.79 3iqeE1 ASP 89 HA 0.00 0.09 0.58 -0.75 4.63 4.56 3iqeE1 ASP 89 HB2 0.01 0.05 0.05 -0.04 2.71 2.78 3iqeE1 ASP 89 HB3 0.00 -0.11 0.05 -0.04 2.70 2.60 3iqeE1 SER 90 H 0.04 0.19 -0.47 -0.55 8.46 7.67 3iqeE1 SER 90 HA 0.01 -0.02 0.57 -0.75 4.49 4.30 3iqeE1 SER 90 HB2 0.18 -0.17 0.15 -0.04 3.95 4.07 3iqeE1 SER 90 HB3 0.10 0.10 0.17 -0.04 3.93 4.26 3iqeE1 GLU 91 H -0.20 0.04 0.12 -0.55 8.60 8.02 3iqeE1 GLU 91 HA -0.11 0.17 0.55 -0.75 4.29 4.14 3iqeE1 GLU 91 HB2 -0.25 0.01 0.11 -0.04 2.09 1.91 3iqeE1 GLU 91 HB3 -0.20 -0.04 0.09 -0.04 1.99 1.80 3iqeE1 GLU 91 HG2 -0.95 -0.08 0.08 -0.04 2.34 1.34 3iqeE1 GLU 91 HG3 -1.08 0.06 -0.12 -0.04 2.34 1.17 3iqeE1 TYR 92 H 0.03 -0.02 -0.37 -0.55 8.29 7.39 3iqeE1 TYR 92 HA 0.04 0.20 0.27 -0.75 4.56 4.32 3iqeE1 TYR 92 HB2 0.04 -0.07 -0.04 -0.04 3.06 2.94 3iqeE1 TYR 92 HB3 0.05 0.08 -0.16 -0.04 2.98 2.91 3iqeE1 TYR 92 HD2 0.03 0.10 -0.07 -0.04 7.15 7.17 3iqeE1 TYR 92 HE2 0.02 0.02 -0.05 -0.04 6.85 6.79 3iqeE1 PRO 93 HA 0.09 0.14 0.64 -0.51 4.44 4.79 3iqeE1 PRO 93 HB2 0.13 -0.09 0.02 -0.04 2.28 2.29 3iqeE1 PRO 93 HB3 0.06 0.03 0.11 -0.04 2.02 2.19 3iqeE1 PRO 93 HG2 0.19 0.43 0.35 -0.04 2.03 2.97 3iqeE1 PRO 93 HG3 0.10 0.01 0.19 -0.04 2.03 2.28 3iqeE1 PRO 93 HD2 0.22 0.10 0.19 -0.04 3.68 4.15 3iqeE1 PRO 93 HD3 0.09 0.19 0.24 -0.04 3.65 4.13 3iqeE1 ALA 94 H 0.08 0.26 0.26 -0.55 8.40 8.45 3iqeE1 ALA 94 HA 0.14 0.28 1.07 -0.75 4.34 5.08 3iqeE1 ALA 94 HB3 0.10 0.02 -0.12 -0.04 1.41 1.36 3iqeE1 VAL 95 H 0.13 0.59 0.42 -0.55 8.24 8.83 3iqeE1 VAL 95 HA 0.07 0.20 0.84 -0.75 4.13 4.49 3iqeE1 VAL 95 HB 0.16 -0.04 -0.01 -0.04 2.12 2.19 3iqeE1 VAL 95 HG13 -0.02 -0.02 -0.38 -0.04 0.97 0.51 3iqeE1 VAL 95 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.66 3iqeE1 ILE 96 H 0.14 0.62 0.11 -0.55 8.25 8.57 3iqeE1 ILE 96 HA 0.23 0.25 0.97 -0.75 4.18 4.88 3iqeE1 ILE 96 HB 0.17 -0.01 0.18 -0.04 1.89 2.19 3iqeE1 ILE 96 HG12 0.12 0.13 -0.09 -0.04 1.49 1.61 3iqeE1 ILE 96 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.19 3iqeE1 ILE 96 HG23 0.19 -0.03 -0.17 -0.04 0.93 0.88 3iqeE1 ILE 96 HD13 0.10 0.01 -0.16 -0.04 0.88 0.78 3iqeE1 ILE 97 H 0.17 0.80 0.39 -0.55 8.25 9.06 3iqeE1 ILE 97 HA 0.14 0.23 0.99 -0.75 4.18 4.78 3iqeE1 ILE 97 HB 0.11 -0.06 0.21 -0.04 1.89 2.11 3iqeE1 ILE 97 HG12 0.23 0.01 -0.34 -0.04 1.49 1.36 3iqeE1 ILE 97 HG13 0.28 -0.01 -0.16 -0.04 1.21 1.27 3iqeE1 ILE 97 HG23 0.13 -0.03 -0.17 -0.04 0.93 0.82 3iqeE1 ILE 97 HD13 0.26 0.00 -0.11 -0.04 0.88 1.00 3iqeE1 GLY 98 H 0.11 0.53 0.33 -0.55 8.43 8.85 3iqeE1 GLY 98 HA2 0.08 0.29 0.66 -0.51 4.01 4.54 3iqeE1 GLY 98 HA3 0.09 0.00 0.40 -0.51 4.01 3.99 3iqeE1 ASP 99 H 0.06 0.01 0.22 -0.55 8.40 8.14 3iqeE1 ASP 99 HA 0.06 0.29 0.92 -0.75 4.63 5.14 3iqeE1 ASP 99 HB2 0.05 -0.01 0.28 -0.04 2.71 3.00 3iqeE1 ASP 99 HB3 0.06 0.10 0.16 -0.04 2.70 2.98 3iqeE1 ALA 100 H 0.04 0.29 0.14 -0.55 8.40 8.32 3iqeE1 ALA 100 HA 0.02 0.06 0.21 -0.75 4.34 3.87 3iqeE1 ALA 100 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3iqeE1 PRO 101 HA -0.00 0.12 0.52 -0.51 4.44 4.57 3iqeE1 PRO 101 HB2 0.02 -0.09 0.00 -0.04 2.28 2.17 3iqeE1 PRO 101 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 3iqeE1 PRO 101 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 3iqeE1 PRO 101 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 3iqeE1 PRO 101 HD2 0.04 -0.02 0.01 -0.04 3.68 3.67 3iqeE1 PRO 101 HD3 0.03 0.16 0.10 -0.04 3.65 3.89 3iqeE1 GLY 102 H 0.01 0.59 -0.40 -0.55 8.43 8.08 3iqeE1 GLY 102 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.81 3iqeE1 GLY 102 HA3 -0.02 0.12 0.24 -0.51 4.01 3.85 3iqeE1 LEU 103 H -0.03 0.60 -0.31 -0.55 8.37 8.09 3iqeE1 LEU 103 HA -0.09 0.05 0.29 -0.75 4.35 3.84 3iqeE1 LEU 103 HB2 -0.02 0.08 0.08 -0.04 1.64 1.74 3iqeE1 LEU 103 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 3iqeE1 LEU 103 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 3iqeE1 LEU 103 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 3iqeE1 LEU 103 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 3iqeE1 LYS 104 H -0.04 0.32 -0.37 -0.55 8.42 7.79 3iqeE1 LYS 104 HA -0.03 0.05 0.37 -0.75 4.32 3.95 3iqeE1 LYS 104 HB2 -0.03 0.09 0.09 -0.04 1.87 1.98 3iqeE1 LYS 104 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 3iqeE1 LYS 104 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 3iqeE1 LYS 104 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 3iqeE1 LYS 104 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 3iqeE1 LYS 104 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3iqeE1 LYS 104 HE2 -0.02 -0.11 0.15 -0.04 2.99 2.97 3iqeE1 LYS 104 HE3 -0.02 0.14 0.10 -0.04 2.99 3.16 3iqeE1 VAL 105 H -0.07 0.42 -0.46 -0.55 8.24 7.58 3iqeE1 VAL 105 HA -0.05 0.17 0.88 -0.75 4.13 4.38 3iqeE1 VAL 105 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 3iqeE1 VAL 105 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 3iqeE1 VAL 105 HG23 -0.05 0.03 -0.24 -0.04 0.95 0.64 3iqeE1 LYS 106 H -0.12 0.40 -0.24 -0.55 8.42 7.90 3iqeE1 LYS 106 HA -0.42 0.11 0.42 -0.75 4.32 3.67 3iqeE1 LYS 106 HB2 -0.27 -0.01 0.08 -0.04 1.87 1.62 3iqeE1 LYS 106 HB3 -0.13 0.01 0.10 -0.04 1.79 1.73 3iqeE1 LYS 106 HG2 -0.07 0.01 -0.22 -0.04 1.46 1.14 3iqeE1 LYS 106 HG3 -0.90 0.03 -0.06 -0.04 1.46 0.49 3iqeE1 LYS 106 HD2 0.19 0.05 -0.13 -0.04 1.69 1.75 3iqeE1 LYS 106 HD3 -0.27 -0.04 -0.13 -0.04 1.68 1.21 3iqeE1 LYS 106 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.86 3iqeE1 LYS 106 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 3iqeE1 ASP 107 H -0.06 0.16 -0.11 -0.55 8.40 7.85 3iqeE1 ASP 107 HA 0.01 0.10 0.37 -0.75 4.63 4.36 3iqeE1 ASP 107 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.70 3iqeE1 ASP 107 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.67 3iqeE1 GLU 108 H -0.03 0.06 -0.27 -0.55 8.60 7.82 3iqeE1 GLU 108 HA -0.00 0.04 0.36 -0.75 4.29 3.93 3iqeE1 GLU 108 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 3iqeE1 GLU 108 HB3 -0.03 0.10 0.07 -0.04 1.99 2.09 3iqeE1 GLU 108 HG2 -0.01 0.06 -0.20 -0.04 2.34 2.15 3iqeE1 GLU 108 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.28 3iqeE1 MET 109 H -0.04 0.53 -0.24 -0.55 8.47 8.18 3iqeE1 MET 109 HA 0.02 0.02 0.45 -0.75 4.52 4.26 3iqeE1 MET 109 HB2 -0.08 0.08 0.11 -0.04 2.15 2.22 3iqeE1 MET 109 HB3 0.14 0.08 -0.12 -0.04 2.03 2.09 3iqeE1 MET 109 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.56 3iqeE1 MET 109 HG3 -0.05 0.09 -0.02 -0.04 2.56 2.54 3iqeE1 MET 109 HE3 -0.32 -0.02 -0.24 -0.04 2.10 1.48 3iqeE1 GLU 110 H 0.07 0.42 -0.16 -0.55 8.60 8.38 3iqeE1 GLU 110 HA 0.11 0.15 0.53 -0.75 4.29 4.33 3iqeE1 GLU 110 HB2 0.06 0.11 0.25 -0.04 2.09 2.47 3iqeE1 GLU 110 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 3iqeE1 GLU 110 HG2 0.17 0.05 0.04 -0.04 2.34 2.55 3iqeE1 GLU 110 HG3 0.35 0.06 0.04 -0.04 2.34 2.75 3iqeE1 GLU 111 H 0.03 0.53 -0.05 -0.55 8.60 8.57 3iqeE1 GLU 111 HA 0.02 0.00 0.42 -0.75 4.29 3.98 3iqeE1 GLU 111 HB2 0.01 -0.08 0.07 -0.04 2.09 2.04 3iqeE1 GLU 111 HB3 0.01 0.11 0.16 -0.04 1.99 2.23 3iqeE1 GLU 111 HG2 0.01 0.07 -0.15 -0.04 2.34 2.23 3iqeE1 GLU 111 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 3iqeE1 GLN 112 H 0.02 0.35 -0.28 -0.55 8.47 8.02 3iqeE1 GLN 112 HA 0.01 0.03 0.50 -0.75 4.36 4.15 3iqeE1 GLN 112 HB2 0.03 0.03 0.11 -0.04 2.15 2.27 3iqeE1 GLN 112 HB3 0.01 -0.01 0.07 -0.04 2.02 2.06 3iqeE1 GLN 112 HG2 0.00 -0.05 -0.04 -0.04 2.40 2.28 3iqeE1 GLN 112 HG3 0.00 0.15 -0.01 -0.04 2.39 2.50 3iqeE1 GLN 112 HE21 -0.02 -0.06 -0.11 -0.04 6.97 6.75 3iqeE1 GLN 112 HE22 -0.01 -0.00 -0.10 -0.04 7.69 7.54 3iqeE1 GLY 113 H 0.03 0.35 -0.54 -0.55 8.43 7.72 3iqeE1 GLY 113 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 3iqeE1 GLY 113 HA3 0.02 0.04 0.54 -0.51 4.01 4.10 3iqeE1 LEU 114 H 0.06 0.46 0.02 -0.55 8.37 8.36 3iqeE1 LEU 114 HA 0.05 0.20 0.87 -0.75 4.35 4.71 3iqeE1 LEU 114 HB2 0.09 -0.09 0.02 -0.04 1.64 1.62 3iqeE1 LEU 114 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 3iqeE1 LEU 114 HG 0.04 0.04 -0.22 -0.04 1.64 1.46 3iqeE1 LEU 114 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 3iqeE1 LEU 114 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 3iqeE1 GLY 115 H 0.03 0.69 0.44 -0.55 8.43 9.04 3iqeE1 GLY 115 HA2 -0.12 0.23 0.76 -0.51 4.01 4.38 3iqeE1 GLY 115 HA3 -0.07 -0.05 0.39 -0.51 4.01 3.77 3iqeE1 TYR 116 H -0.36 0.82 0.30 -0.55 8.29 8.50 3iqeE1 TYR 116 HA 0.02 0.15 0.63 -0.75 4.56 4.60 3iqeE1 TYR 116 HB2 0.02 -0.10 0.01 -0.04 3.06 2.95 3iqeE1 TYR 116 HB3 0.02 0.13 -0.12 -0.04 2.98 2.96 3iqeE1 TYR 116 HD2 0.00 0.09 -0.34 -0.04 7.15 6.86 3iqeE1 TYR 116 HE2 -0.00 0.00 -0.22 -0.04 6.85 6.59 3iqeE1 ILE 117 H 0.17 0.64 0.27 -0.55 8.25 8.78 3iqeE1 ILE 117 HA 0.07 0.15 0.65 -0.75 4.18 4.30 3iqeE1 ILE 117 HB 0.06 -0.04 0.12 -0.04 1.89 1.99 3iqeE1 ILE 117 HG12 -0.13 0.02 0.01 -0.04 1.49 1.35 3iqeE1 ILE 117 HG13 -0.13 0.01 -0.63 -0.04 1.21 0.43 3iqeE1 ILE 117 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 3iqeE1 ILE 117 HD13 -0.34 -0.00 -0.12 -0.04 0.88 0.38 3iqeE1 LEU 118 H 0.14 0.66 0.19 -0.55 8.37 8.82 3iqeE1 LEU 118 HA 0.09 0.18 0.86 -0.75 4.35 4.72 3iqeE1 LEU 118 HB2 0.08 -0.01 0.14 -0.04 1.64 1.81 3iqeE1 LEU 118 HB3 0.04 -0.05 -0.20 -0.04 1.64 1.39 3iqeE1 LEU 118 HG 0.14 0.04 -0.30 -0.04 1.64 1.47 3iqeE1 LEU 118 HD13 -0.17 0.00 -0.28 -0.04 0.93 0.44 3iqeE1 LEU 118 HD23 0.03 0.03 -0.15 -0.04 0.89 0.76 3iqeE1 VAL 119 H 0.07 0.75 0.30 -0.55 8.24 8.82 3iqeE1 VAL 119 HA 0.05 0.14 0.92 -0.75 4.13 4.48 3iqeE1 VAL 119 HB 0.07 -0.05 0.21 -0.04 2.12 2.32 3iqeE1 VAL 119 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 3iqeE1 VAL 119 HG23 0.10 0.05 -0.14 -0.04 0.95 0.92 3iqeE1 LYS 120 H 0.03 0.73 0.29 -0.55 8.42 8.91 3iqeE1 LYS 120 HA 0.03 -0.10 0.35 -0.75 4.32 3.85 3iqeE1 LYS 120 HB2 0.02 0.04 0.23 -0.04 1.87 2.12 3iqeE1 LYS 120 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 3iqeE1 LYS 120 HG2 0.03 -0.10 -0.13 -0.04 1.46 1.22 3iqeE1 LYS 120 HG3 0.03 0.14 -0.04 -0.04 1.46 1.54 3iqeE1 LYS 120 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 3iqeE1 LYS 120 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 3iqeE1 LYS 120 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3iqeE1 LYS 120 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 3iqeE1 PRO 121 HA 0.01 0.16 0.39 -0.51 4.44 4.49 3iqeE1 PRO 121 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 3iqeE1 PRO 121 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 3iqeE1 PRO 121 HG2 -0.02 0.05 -0.07 -0.04 2.03 1.95 3iqeE1 PRO 121 HG3 -0.00 -0.03 -0.01 -0.04 2.03 1.95 3iqeE1 PRO 121 HD2 0.02 0.02 -0.11 -0.04 3.68 3.56 3iqeE1 PRO 121 HD3 0.02 0.18 0.19 -0.04 3.65 3.99 3iqeE1 ASP 122 H 0.03 0.33 -0.61 -0.55 8.40 7.60 3iqeE1 ASP 122 HA 0.04 0.04 0.54 -0.75 4.63 4.50 3iqeE1 ASP 122 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 3iqeE1 ASP 122 HB3 0.07 0.02 0.24 -0.04 2.70 2.99 3iqeE1 ALA 123 H 0.07 0.38 0.12 -0.55 8.40 8.42 3iqeE1 ALA 123 HA 0.08 -0.02 0.29 -0.75 4.34 3.93 3iqeE1 ALA 123 HB3 0.11 0.05 0.08 -0.04 1.41 1.61 3iqeE1 MET 124 H 0.08 0.06 0.23 -0.55 8.47 8.28 3iqeE1 MET 124 HA 0.04 0.02 0.56 -0.75 4.52 4.38 3iqeE1 MET 124 HB2 0.08 -0.05 0.21 -0.04 2.15 2.34 3iqeE1 MET 124 HB3 0.06 0.02 0.13 -0.04 2.03 2.20 3iqeE1 MET 124 HG2 -0.00 0.26 -0.00 -0.04 2.63 2.84 3iqeE1 MET 124 HG3 0.04 -0.05 0.13 -0.04 2.56 2.64 3iqeE1 MET 124 HE3 -0.03 0.03 -0.15 -0.04 2.10 1.91 3iqeE1 LEU 125 H -0.13 0.06 0.18 -0.55 8.37 7.94 3iqeE1 LEU 125 HA -0.43 0.20 0.60 -0.75 4.35 3.97 3iqeE1 LEU 125 HB2 -0.80 -0.07 0.11 -0.04 1.64 0.84 3iqeE1 LEU 125 HB3 -1.58 0.07 0.04 -0.04 1.64 0.13 3iqeE1 LEU 125 HG -0.16 -0.01 0.07 -0.04 1.64 1.49 3iqeE1 LEU 125 HD13 -0.03 -0.01 -0.42 -0.04 0.93 0.43 3iqeE1 LEU 125 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.73 3iqeE1 GLY 126 H 0.63 0.15 0.06 -0.55 8.43 8.72 3iqeE1 GLY 126 HA2 -0.01 0.16 0.50 -0.51 4.01 4.15 3iqeE1 GLY 126 HA3 0.04 0.05 0.38 -0.51 4.01 3.96 3iqeE1 ALA 127 H -0.08 0.38 0.05 -0.55 8.40 8.21 3iqeE1 ALA 127 HA -0.01 0.07 0.31 -0.75 4.34 3.96 3iqeE1 ALA 127 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 3iqeE1 ARG 128 H 0.05 0.46 0.30 -0.55 8.46 8.72 3iqeE1 ARG 128 HA -0.06 0.23 0.87 -0.75 4.34 4.62 3iqeE1 ARG 128 HB2 0.09 -0.02 0.04 -0.04 1.90 1.98 3iqeE1 ARG 128 HB3 0.11 -0.10 0.01 -0.04 1.80 1.79 3iqeE1 ARG 128 HG2 -0.16 -0.04 -0.42 -0.04 1.67 1.01 3iqeE1 ARG 128 HG3 -0.07 0.04 -0.15 -0.04 1.67 1.45 3iqeE1 ARG 128 HD2 -0.42 -0.13 0.06 -0.04 3.22 2.69 3iqeE1 ARG 128 HD3 -0.30 0.11 0.13 -0.04 3.22 3.12 3iqeE1 ARG 129 H 0.01 0.23 0.13 -0.55 8.46 8.28 3iqeE1 ARG 129 HA 0.01 0.18 0.31 -0.75 4.34 4.08 3iqeE1 ARG 129 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3iqeE1 ARG 129 HB3 0.03 -0.03 0.09 -0.04 1.80 1.86 3iqeE1 ARG 129 HG2 0.02 0.01 -0.22 -0.04 1.67 1.44 3iqeE1 ARG 129 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 3iqeE1 ARG 129 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 3iqeE1 ARG 129 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 3iqeE1 GLU 130 H 0.10 0.05 -0.22 -0.55 8.60 7.98 3iqeE1 GLU 130 HA 0.05 0.10 0.34 -0.75 4.29 4.03 3iqeE1 GLU 130 HB2 0.13 -0.02 -0.05 -0.04 2.09 2.11 3iqeE1 GLU 130 HB3 0.06 0.04 0.04 -0.04 1.99 2.10 3iqeE1 GLU 130 HG2 0.03 0.01 0.01 -0.04 2.34 2.36 3iqeE1 GLU 130 HG3 0.06 0.03 0.02 -0.04 2.34 2.40 3iqeE1 PHE 131 H 0.12 0.27 -0.54 -0.55 8.34 7.64 3iqeE1 PHE 131 HA -0.04 0.18 0.89 -0.75 4.62 4.90 3iqeE1 PHE 131 HB2 -0.04 -0.02 -0.10 -0.04 3.15 2.95 3iqeE1 PHE 131 HB3 -0.07 0.04 0.10 -0.04 3.06 3.09 3iqeE1 PHE 131 HD2 -0.16 0.12 0.01 -0.04 7.28 7.21 3iqeE1 PHE 131 HE2 -0.84 -0.03 -0.01 -0.04 7.38 6.46 3iqeE1 PHE 131 HZ -0.23 -0.01 0.04 -0.04 7.32 7.08 3iqeE1 LEU 132 H 0.04 0.62 0.22 -0.55 8.37 8.70 3iqeE1 LEU 132 HA -0.37 0.01 0.56 -0.75 4.35 3.80 3iqeE1 LEU 132 HB2 0.02 0.20 0.11 -0.04 1.64 1.93 3iqeE1 LEU 132 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.64 3iqeE1 LEU 132 HG -0.06 0.10 -0.25 -0.04 1.64 1.38 3iqeE1 LEU 132 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.69 3iqeE1 LEU 132 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.66 3iqeE1 ASP 133 H -0.20 0.12 0.23 -0.55 8.40 8.01 3iqeE1 ASP 133 HA -0.05 0.28 0.84 -0.75 4.63 4.95 3iqeE1 ASP 133 HB2 -0.04 0.05 0.20 -0.04 2.71 2.87 3iqeE1 ASP 133 HB3 -0.07 0.13 0.01 -0.04 2.70 2.73 3iqeE1 PRO 134 HA -0.01 0.09 0.31 -0.51 4.44 4.32 3iqeE1 PRO 134 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 3iqeE1 PRO 134 HB3 -0.01 0.07 0.08 -0.04 2.02 2.13 3iqeE1 PRO 134 HG2 -0.01 0.10 0.09 -0.04 2.03 2.16 3iqeE1 PRO 134 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 3iqeE1 PRO 134 HD2 -0.03 0.11 0.21 -0.04 3.68 3.93 3iqeE1 PRO 134 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 3iqeE1 VAL 135 H -0.03 0.16 -0.13 -0.55 8.24 7.69 3iqeE1 VAL 135 HA -0.01 0.10 0.42 -0.75 4.13 3.90 3iqeE1 VAL 135 HB -0.03 0.00 0.10 -0.04 2.12 2.15 3iqeE1 VAL 135 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 3iqeE1 VAL 135 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 3iqeE1 GLU 136 H -0.09 0.09 -0.14 -0.55 8.60 7.91 3iqeE1 GLU 136 HA -0.03 0.07 0.41 -0.75 4.29 3.99 3iqeE1 GLU 136 HB2 -0.31 0.06 0.19 -0.04 2.09 1.98 3iqeE1 GLU 136 HB3 -0.29 -0.04 0.21 -0.04 1.99 1.83 3iqeE1 GLU 136 HG2 -1.37 0.11 -0.03 -0.04 2.34 1.01 3iqeE1 GLU 136 HG3 -0.11 -0.06 -0.08 -0.04 2.34 2.05 3iqeE1 MET 137 H -0.02 0.52 -0.24 -0.55 8.47 8.18 3iqeE1 MET 137 HA 0.09 -0.02 0.41 -0.75 4.52 4.24 3iqeE1 MET 137 HB2 0.00 0.03 -0.02 -0.04 2.15 2.12 3iqeE1 MET 137 HB3 0.01 0.18 0.09 -0.04 2.03 2.27 3iqeE1 MET 137 HG2 0.04 -0.07 -0.02 -0.04 2.63 2.54 3iqeE1 MET 137 HG3 0.01 -0.01 -0.07 -0.04 2.56 2.46 3iqeE1 MET 137 HE3 0.01 0.03 -0.03 -0.04 2.10 2.07 3iqeE1 ALA 138 H 0.03 0.55 -0.10 -0.55 8.40 8.33 3iqeE1 ALA 138 HA 0.05 0.02 0.51 -0.75 4.34 4.17 3iqeE1 ALA 138 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 3iqeE1 ILE 139 H 0.06 0.54 -0.08 -0.55 8.25 8.22 3iqeE1 ILE 139 HA 0.04 0.03 0.30 -0.75 4.18 3.79 3iqeE1 ILE 139 HB 0.08 0.07 0.20 -0.04 1.89 2.19 3iqeE1 ILE 139 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 3iqeE1 ILE 139 HG13 0.03 0.03 0.06 -0.04 1.21 1.28 3iqeE1 ILE 139 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 3iqeE1 ILE 139 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 3iqeE1 TYR 140 H 0.19 0.57 -0.16 -0.55 8.29 8.34 3iqeE1 TYR 140 HA -0.06 0.01 0.39 -0.75 4.56 4.15 3iqeE1 TYR 140 HB2 -0.10 0.03 0.14 -0.04 3.06 3.08 3iqeE1 TYR 140 HB3 -0.01 0.15 0.17 -0.04 2.98 3.25 3iqeE1 TYR 140 HD2 -0.53 0.02 -0.10 -0.04 7.15 6.50 3iqeE1 TYR 140 HE2 -0.14 0.05 -0.07 -0.04 6.85 6.66 3iqeE1 ASN 141 H 0.17 0.52 -0.16 -0.55 8.53 8.50 3iqeE1 ASN 141 HA 0.05 -0.08 0.43 -0.75 4.76 4.41 3iqeE1 ASN 141 HB2 0.09 0.17 0.20 -0.04 2.88 3.29 3iqeE1 ASN 141 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.79 3iqeE1 ASN 141 HD21 0.12 -0.10 -0.06 -0.04 7.03 6.95 3iqeE1 ASN 141 HD22 0.14 0.66 0.11 -0.04 7.74 8.62 3iqeE1 ALA 142 H 0.02 0.56 -0.26 -0.55 8.40 8.17 3iqeE1 ALA 142 HA 0.01 0.01 0.43 -0.75 4.34 4.03 3iqeE1 ALA 142 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 3iqeE1 ASP 143 H -0.08 0.54 -0.04 -0.55 8.40 8.27 3iqeE1 ASP 143 HA -0.07 0.02 0.54 -0.75 4.63 4.37 3iqeE1 ASP 143 HB2 -0.22 0.09 0.14 -0.04 2.71 2.68 3iqeE1 ASP 143 HB3 -0.13 0.07 -0.05 -0.04 2.70 2.55 3iqeE1 LEU 144 H -0.30 0.68 0.01 -0.55 8.37 8.21 3iqeE1 LEU 144 HA -0.19 0.02 0.46 -0.75 4.35 3.88 3iqeE1 LEU 144 HB2 -0.46 0.05 0.11 -0.04 1.64 1.30 3iqeE1 LEU 144 HB3 -0.14 0.06 0.14 -0.04 1.64 1.66 3iqeE1 LEU 144 HG -0.04 -0.06 -0.22 -0.04 1.64 1.28 3iqeE1 LEU 144 HD13 -0.09 -0.02 0.09 -0.04 0.93 0.88 3iqeE1 LEU 144 HD23 0.09 -0.01 0.00 -0.04 0.89 0.92 3iqeE1 MET 145 H -0.04 0.77 -0.09 -0.55 8.47 8.57 3iqeE1 MET 145 HA 0.04 -0.07 0.47 -0.75 4.52 4.21 3iqeE1 MET 145 HB2 0.08 0.08 0.14 -0.04 2.15 2.40 3iqeE1 MET 145 HB3 0.04 0.13 0.13 -0.04 2.03 2.30 3iqeE1 MET 145 HG2 0.19 -0.03 -0.16 -0.04 2.63 2.59 3iqeE1 MET 145 HG3 0.31 -0.05 0.00 -0.04 2.56 2.78 3iqeE1 MET 145 HE3 0.06 -0.00 -0.07 -0.04 2.10 2.05 3iqeE1 LYS 146 H -0.03 0.60 -0.12 -0.55 8.42 8.31 3iqeE1 LYS 146 HA 0.00 0.00 0.49 -0.75 4.32 4.06 3iqeE1 LYS 146 HB2 -0.01 0.04 0.14 -0.04 1.87 2.01 3iqeE1 LYS 146 HB3 -0.04 0.14 0.22 -0.04 1.79 2.07 3iqeE1 LYS 146 HG2 -0.01 0.02 0.03 -0.04 1.46 1.47 3iqeE1 LYS 146 HG3 -0.02 -0.03 -0.15 -0.04 1.46 1.22 3iqeE1 LYS 146 HD2 0.01 -0.13 0.13 -0.04 1.69 1.66 3iqeE1 LYS 146 HD3 0.02 0.03 0.06 -0.04 1.68 1.74 3iqeE1 LYS 146 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 3iqeE1 LYS 146 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 3iqeE1 VAL 147 H -0.09 0.54 -0.14 -0.55 8.24 8.00 3iqeE1 VAL 147 HA -0.06 0.01 0.40 -0.75 4.13 3.73 3iqeE1 VAL 147 HB -0.12 0.10 0.19 -0.04 2.12 2.25 3iqeE1 VAL 147 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 3iqeE1 VAL 147 HG23 -0.07 0.07 -0.19 -0.04 0.95 0.71 3iqeE1 LEU 148 H -0.24 0.70 -0.04 -0.55 8.37 8.24 3iqeE1 LEU 148 HA -0.32 -0.06 0.29 -0.75 4.35 3.51 3iqeE1 LEU 148 HB2 -1.10 0.13 0.07 -0.04 1.64 0.69 3iqeE1 LEU 148 HB3 -1.36 -0.10 -0.08 -0.04 1.64 0.07 3iqeE1 LEU 148 HG -0.22 0.40 0.02 -0.04 1.64 1.80 3iqeE1 LEU 148 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 3iqeE1 LEU 148 HD23 -0.16 -0.03 -0.16 -0.04 0.89 0.51 3iqeE1 ALA 149 H -0.29 0.66 -0.17 -0.55 8.40 8.07 3iqeE1 ALA 149 HA -0.00 -0.08 0.60 -0.75 4.34 4.10 3iqeE1 ALA 149 HB3 0.17 0.02 0.08 -0.04 1.41 1.64 3iqeE1 ALA 150 H -0.01 0.71 0.09 -0.55 8.40 8.64 3iqeE1 ALA 150 HA 0.06 0.05 0.26 -0.75 4.34 3.95 3iqeE1 ALA 150 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 3iqeE1 THR 151 H -0.00 0.37 -0.40 -0.55 8.28 7.70 3iqeE1 THR 151 HA 0.28 0.09 0.49 -0.75 4.39 4.50 3iqeE1 THR 151 HB 0.08 -0.05 0.10 -0.04 4.32 4.42 3iqeE1 THR 151 HG23 0.00 0.02 0.10 -0.04 1.22 1.30 3iqeE1 GLY 152 H 0.01 0.49 -0.31 -0.55 8.43 8.07 3iqeE1 GLY 152 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 3iqeE1 GLY 152 HA3 -0.05 0.18 0.76 -0.51 4.01 4.40 3iqeE1 VAL 153 H -0.04 0.19 -0.15 -0.55 8.24 7.69 3iqeE1 VAL 153 HA 0.02 0.03 0.44 -0.75 4.13 3.86 3iqeE1 VAL 153 HB -0.20 0.18 0.19 -0.04 2.12 2.25 3iqeE1 VAL 153 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 3iqeE1 VAL 153 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 3iqeE1 PHE 154 H 0.01 0.42 -0.14 -0.55 8.34 8.09 3iqeE1 PHE 154 HA 0.05 0.01 0.24 -0.75 4.62 4.16 3iqeE1 PHE 154 HB2 0.02 0.06 -0.02 -0.04 3.15 3.17 3iqeE1 PHE 154 HB3 0.03 0.07 -0.10 -0.04 3.06 3.02 3iqeE1 PHE 154 HD2 0.03 0.02 -0.13 -0.04 7.28 7.16 3iqeE1 PHE 154 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.20 3iqeE1 PHE 154 HZ 0.01 0.02 -0.18 -0.04 7.32 7.13 3iqeE1 ARG 155 H 0.12 0.13 -0.28 -0.55 8.46 7.88 3iqeE1 ARG 155 HA 0.08 0.12 0.73 -0.75 4.34 4.52 3iqeE1 ARG 155 HB2 0.02 -0.02 0.12 -0.04 1.90 1.97 3iqeE1 ARG 155 HB3 0.01 0.06 -0.01 -0.04 1.80 1.81 3iqeE1 ARG 155 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 3iqeE1 ARG 155 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 3iqeE1 ARG 155 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.06 3iqeE1 ARG 155 HD3 -0.04 0.04 -0.06 -0.04 3.22 3.12 3iqeE1 VAL 156 H 0.06 0.41 -0.14 -0.55 8.24 8.02 3iqeE1 VAL 156 HA 0.02 0.06 0.43 -0.75 4.13 3.88 3iqeE1 VAL 156 HB 0.05 0.13 0.14 -0.04 2.12 2.40 3iqeE1 VAL 156 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3iqeE1 VAL 156 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 3iqeE1 VAL 157 H 0.13 0.37 -0.21 -0.55 8.24 7.99 3iqeE1 VAL 157 HA 0.06 0.01 0.36 -0.75 4.13 3.81 3iqeE1 VAL 157 HB 0.23 0.11 0.10 -0.04 2.12 2.52 3iqeE1 VAL 157 HG13 0.29 0.00 -0.18 -0.04 0.97 1.04 3iqeE1 VAL 157 HG23 0.21 0.02 -0.07 -0.04 0.95 1.08 3iqeE1 GLN 158 H 0.15 0.67 -0.05 -0.55 8.47 8.69 3iqeE1 GLN 158 HA 0.21 0.01 0.36 -0.75 4.36 4.19 3iqeE1 GLN 158 HB2 0.11 0.00 0.14 -0.04 2.15 2.36 3iqeE1 GLN 158 HB3 0.09 0.04 0.26 -0.04 2.02 2.36 3iqeE1 GLN 158 HG2 0.10 -0.03 -0.29 -0.04 2.40 2.14 3iqeE1 GLN 158 HG3 0.21 0.05 0.03 -0.04 2.39 2.63 3iqeE1 GLN 158 HE21 -0.30 0.40 0.09 -0.04 6.97 7.11 3iqeE1 GLN 158 HE22 -0.39 -0.05 -0.02 -0.04 7.69 7.19 3iqeE1 GLU 159 H 0.07 0.69 -0.22 -0.55 8.60 8.59 3iqeE1 GLU 159 HA 0.06 0.02 0.27 -0.75 4.29 3.89 3iqeE1 GLU 159 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 3iqeE1 GLU 159 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 3iqeE1 GLU 159 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.30 3iqeE1 GLU 159 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 3iqeE1 ALA 160 H -0.01 0.47 -0.15 -0.55 8.40 8.16 3iqeE1 ALA 160 HA -0.09 0.04 0.52 -0.75 4.34 4.05 3iqeE1 ALA 160 HB3 -0.22 0.01 0.09 -0.04 1.41 1.25 3iqeE1 PHE 161 H 0.04 0.55 -0.11 -0.55 8.34 8.27 3iqeE1 PHE 161 HA -0.05 0.03 0.43 -0.75 4.62 4.28 3iqeE1 PHE 161 HB2 0.09 0.15 0.08 -0.04 3.15 3.42 3iqeE1 PHE 161 HB3 0.14 -0.01 -0.08 -0.04 3.06 3.07 3iqeE1 PHE 161 HD2 -0.00 0.05 -0.11 -0.04 7.28 7.18 3iqeE1 PHE 161 HE2 0.03 -0.04 -0.16 -0.04 7.38 7.17 3iqeE1 PHE 161 HZ 0.09 -0.05 -0.19 -0.04 7.32 7.13 3iqeE1 ASP 162 H 0.18 0.54 -0.11 -0.55 8.40 8.46 3iqeE1 ASP 162 HA 0.18 0.04 0.39 -0.75 4.63 4.49 3iqeE1 ASP 162 HB2 0.12 0.04 0.11 -0.04 2.71 2.94 3iqeE1 ASP 162 HB3 0.14 -0.02 0.03 -0.04 2.70 2.80 3iqeE1 GLU 163 H 0.03 0.52 -0.18 -0.55 8.60 8.43 3iqeE1 GLU 163 HA 0.02 0.02 0.55 -0.75 4.29 4.13 3iqeE1 GLU 163 HB2 -0.04 0.12 0.09 -0.04 2.09 2.22 3iqeE1 GLU 163 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.91 3iqeE1 GLU 163 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 3iqeE1 GLU 163 HG3 0.00 0.35 0.16 -0.04 2.34 2.81 3iqeE1 LEU 164 H -0.04 0.46 -0.18 -0.55 8.37 8.06 3iqeE1 LEU 164 HA -0.10 0.05 0.41 -0.75 4.35 3.96 3iqeE1 LEU 164 HB2 -0.23 0.05 0.11 -0.04 1.64 1.53 3iqeE1 LEU 164 HB3 -0.16 0.07 0.14 -0.04 1.64 1.66 3iqeE1 LEU 164 HG -0.77 -0.01 -0.23 -0.04 1.64 0.59 3iqeE1 LEU 164 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.64 3iqeE1 LEU 164 HD23 -0.65 -0.02 -0.11 -0.04 0.89 0.06 3iqeE1 ILE 165 H 0.10 0.65 -0.18 -0.55 8.25 8.27 3iqeE1 ILE 165 HA 0.26 -0.02 0.29 -0.75 4.18 3.96 3iqeE1 ILE 165 HB 0.18 0.12 0.13 -0.04 1.89 2.28 3iqeE1 ILE 165 HG12 0.52 -0.05 -0.08 -0.04 1.49 1.84 3iqeE1 ILE 165 HG13 0.39 0.08 -0.03 -0.04 1.21 1.61 3iqeE1 ILE 165 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.89 3iqeE1 ILE 165 HD13 0.35 -0.02 -0.13 -0.04 0.88 1.03 3iqeE1 GLU 166 H 0.07 0.48 -0.19 -0.55 8.60 8.41 3iqeE1 GLU 166 HA 0.05 0.03 0.46 -0.75 4.29 4.08 3iqeE1 GLU 166 HB2 0.03 0.11 0.18 -0.04 2.09 2.37 3iqeE1 GLU 166 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 3iqeE1 GLU 166 HG2 0.06 0.23 0.08 -0.04 2.34 2.67 3iqeE1 GLU 166 HG3 0.04 -0.09 0.02 -0.04 2.34 2.27 3iqeE1 LYS 167 H 0.02 0.53 -0.17 -0.55 8.42 8.25 3iqeE1 LYS 167 HA 0.02 -0.02 0.32 -0.75 4.32 3.88 3iqeE1 LYS 167 HB2 -0.01 0.15 0.11 -0.04 1.87 2.08 3iqeE1 LYS 167 HB3 0.00 0.00 -0.00 -0.04 1.79 1.75 3iqeE1 LYS 167 HG2 -0.01 0.33 0.13 -0.04 1.46 1.86 3iqeE1 LYS 167 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 3iqeE1 LYS 167 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 3iqeE1 LYS 167 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.55 3iqeE1 LYS 167 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3iqeE1 LYS 167 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 3iqeE1 ALA 168 H 0.07 0.51 -0.22 -0.55 8.40 8.22 3iqeE1 ALA 168 HA 0.09 -0.06 0.33 -0.75 4.34 3.95 3iqeE1 ALA 168 HB3 0.22 0.02 0.07 -0.04 1.41 1.68 3iqeE1 LYS 169 H 0.07 0.53 -0.20 -0.55 8.42 8.26 3iqeE1 LYS 169 HA 0.04 0.10 0.48 -0.75 4.32 4.19 3iqeE1 LYS 169 HB2 0.04 0.01 0.13 -0.04 1.87 2.01 3iqeE1 LYS 169 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 3iqeE1 LYS 169 HG2 0.05 -0.09 -0.09 -0.04 1.46 1.29 3iqeE1 LYS 169 HG3 0.07 0.42 0.10 -0.04 1.46 2.01 3iqeE1 LYS 169 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 3iqeE1 LYS 169 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 3iqeE1 LYS 169 HE2 0.06 -0.04 -0.12 -0.04 2.99 2.85 3iqeE1 LYS 169 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 3iqeE1 GLU 170 H 0.03 0.44 -0.23 -0.55 8.60 8.30 3iqeE1 GLU 170 HA 0.02 0.03 0.46 -0.75 4.29 4.04 3iqeE1 GLU 170 HB2 0.01 0.00 0.04 -0.04 2.09 2.11 3iqeE1 GLU 170 HB3 0.01 -0.10 0.11 -0.04 1.99 1.97 3iqeE1 GLU 170 HG2 0.02 0.16 -0.01 -0.04 2.34 2.47 3iqeE1 GLU 170 HG3 0.01 -0.14 -0.04 -0.04 2.34 2.14 3iqeE1 ASP 171 H 0.03 0.24 -1.37 -0.55 8.40 6.75 3iqeE1 ASP 171 HA 0.03 0.10 0.33 -0.75 4.63 4.34 3iqeE1 ASP 171 HB2 0.02 0.08 0.05 -0.04 2.71 2.82 3iqeE1 ASP 171 HB3 0.01 -0.07 0.14 -0.04 2.70 2.75 3iqeE1 GLU 172 H 0.03 0.35 -0.34 -0.55 8.60 8.09 3iqeE1 GLU 172 HA 0.02 -0.00 -0.04 -0.75 4.29 3.51 3iqeE1 GLU 172 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 3iqeE1 GLU 172 HB3 0.01 -0.15 0.10 -0.04 1.99 1.90 3iqeE1 GLU 172 HG2 0.01 -0.18 0.16 -0.04 2.34 2.29 3iqeE1 GLU 172 HG3 0.01 1.32 0.99 -0.04 2.34 4.61 3iqeE1 ILE 173 H 0.03 0.22 0.03 -0.55 8.25 7.98 3iqeE1 ILE 173 HA 0.00 0.12 0.88 -0.75 4.18 4.43 3iqeE1 ILE 173 HB 0.06 0.06 0.22 -0.04 1.89 2.18 3iqeE1 ILE 173 HG12 0.01 0.00 -0.12 -0.04 1.49 1.35 3iqeE1 ILE 173 HG13 0.07 -0.03 -0.14 -0.04 1.21 1.06 3iqeE1 ILE 173 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3iqeE1 ILE 173 HD13 0.10 0.05 -0.05 -0.04 0.88 0.94 3iqeE1 SER 174 H -0.01 0.22 -0.00 -0.55 8.46 8.12 3iqeE1 SER 174 HA 0.00 0.22 0.73 -0.75 4.49 4.68 3iqeE1 SER 174 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 3iqeE1 SER 174 HB3 -0.00 0.11 0.04 -0.04 3.93 4.03 3iqeE1 GLU 175 H -0.00 0.18 0.17 -0.55 8.60 8.40 3iqeE1 GLU 175 HA -0.01 0.20 0.44 -0.75 4.29 4.16 3iqeE1 GLU 175 HB2 -0.01 -0.09 0.13 -0.04 2.09 2.08 3iqeE1 GLU 175 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 3iqeE1 GLU 175 HG2 0.00 0.14 0.11 -0.04 2.34 2.55 3iqeE1 GLU 175 HG3 0.00 -0.05 0.12 -0.04 2.34 2.36 3iqeE1 ASN 176 H -0.02 0.00 -0.27 -0.55 8.53 7.70 3iqeE1 ASN 176 HA -0.03 0.14 0.39 -0.75 4.76 4.51 3iqeE1 ASN 176 HB2 -0.02 0.01 -0.04 -0.04 2.88 2.79 3iqeE1 ASN 176 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 3iqeE1 ASN 176 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 3iqeE1 ASN 176 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 3iqeE1 ASP 177 H -0.03 0.40 -0.63 -0.55 8.40 7.60 3iqeE1 ASP 177 HA -0.05 0.05 0.48 -0.75 4.63 4.36 3iqeE1 ASP 177 HB2 -0.03 0.28 0.09 -0.04 2.71 3.01 3iqeE1 ASP 177 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.64 3iqeE1 LEU 178 H -0.06 0.28 -0.31 -0.55 8.37 7.73 3iqeE1 LEU 178 HA -0.13 0.03 0.26 -0.75 4.35 3.76 3iqeE1 LEU 178 HB2 -0.07 0.14 0.03 -0.04 1.64 1.70 3iqeE1 LEU 178 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 3iqeE1 LEU 178 HG -0.05 0.02 -0.04 -0.04 1.64 1.52 3iqeE1 LEU 178 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3iqeE1 LEU 178 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 3iqeE1 PRO 179 HA -0.18 0.06 0.40 -0.51 4.44 4.21 3iqeE1 PRO 179 HB2 -0.24 0.04 -0.04 -0.04 2.28 2.00 3iqeE1 PRO 179 HB3 -0.23 -0.00 0.08 -0.04 2.02 1.82 3iqeE1 PRO 179 HG2 -0.27 -0.07 -0.02 -0.04 2.03 1.62 3iqeE1 PRO 179 HG3 -0.40 0.04 -0.04 -0.04 2.03 1.59 3iqeE1 PRO 179 HD2 -0.20 0.05 0.17 -0.04 3.68 3.66 3iqeE1 PRO 179 HD3 -0.22 0.25 0.16 -0.04 3.65 3.80 3iqeE1 LYS 180 H -0.22 0.14 0.08 -0.55 8.42 7.86 3iqeE1 LYS 180 HA -1.09 0.13 0.72 -0.75 4.32 3.33 3iqeE1 LYS 180 HB2 -0.24 0.06 0.11 -0.04 1.87 1.75 3iqeE1 LYS 180 HB3 -0.27 -0.10 0.17 -0.04 1.79 1.54 3iqeE1 LYS 180 HG2 -0.25 -0.09 0.01 -0.04 1.46 1.08 3iqeE1 LYS 180 HG3 -1.30 0.01 0.15 -0.04 1.46 0.28 3iqeE1 LYS 180 HD2 -0.23 0.12 -0.11 -0.04 1.69 1.43 3iqeE1 LYS 180 HD3 -0.21 0.13 -0.24 -0.04 1.68 1.32 3iqeE1 LYS 180 HE2 -0.06 -0.12 -0.02 -0.04 2.99 2.75 3iqeE1 LYS 180 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3iqeE1 LEU 181 H -0.20 0.64 0.10 -0.55 8.37 8.36 3iqeE1 LEU 181 HA -0.02 0.20 0.86 -0.75 4.35 4.64 3iqeE1 LEU 181 HB2 -0.02 -0.07 0.09 -0.04 1.64 1.59 3iqeE1 LEU 181 HB3 -0.00 -0.03 -0.14 -0.04 1.64 1.43 3iqeE1 LEU 181 HG -0.12 0.03 -0.03 -0.04 1.64 1.47 3iqeE1 LEU 181 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 3iqeE1 LEU 181 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.63 3iqeE1 VAL 182 H 0.05 0.28 0.14 -0.55 8.24 8.17 3iqeE1 VAL 182 HA 0.09 0.15 0.85 -0.75 4.13 4.47 3iqeE1 VAL 182 HB 0.06 0.01 0.13 -0.04 2.12 2.28 3iqeE1 VAL 182 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 3iqeE1 VAL 182 HG23 0.12 0.02 -0.15 -0.04 0.95 0.89 3iqeE1 ILE 183 H 0.05 0.81 0.30 -0.55 8.25 8.86 3iqeE1 ILE 183 HA 0.03 0.20 1.02 -0.75 4.18 4.67 3iqeE1 ILE 183 HB 0.04 -0.10 0.15 -0.04 1.89 1.94 3iqeE1 ILE 183 HG12 0.03 0.09 -0.12 -0.04 1.49 1.44 3iqeE1 ILE 183 HG13 0.04 -0.04 -0.28 -0.04 1.21 0.88 3iqeE1 ILE 183 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 3iqeE1 ILE 183 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 3iqeE1 ASP 184 H 0.02 0.24 0.20 -0.55 8.40 8.31 3iqeE1 ASP 184 HA 0.01 0.12 0.41 -0.75 4.63 4.42 3iqeE1 ASP 184 HB2 0.01 -0.04 0.19 -0.04 2.71 2.83 3iqeE1 ASP 184 HB3 0.02 0.12 -0.11 -0.04 2.70 2.69 3iqeE1 ARG 185 H 0.01 0.20 0.09 -0.55 8.46 8.21 3iqeE1 ARG 185 HA 0.01 0.10 0.45 -0.75 4.34 4.14 3iqeE1 ARG 185 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 3iqeE1 ARG 185 HB3 0.00 -0.03 0.10 -0.04 1.80 1.84 3iqeE1 ARG 185 HG2 0.00 -0.03 0.07 -0.04 1.67 1.66 3iqeE1 ARG 185 HG3 -0.00 0.29 0.14 -0.04 1.67 2.05 3iqeE1 ARG 185 HD2 -0.00 -0.00 -0.18 -0.04 3.22 3.00 3iqeE1 ARG 185 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.11 3iqeE1 ASN 186 H 0.01 0.07 -0.23 -0.55 8.53 7.83 3iqeE1 ASN 186 HA 0.01 0.12 0.40 -0.75 4.76 4.53 3iqeE1 ASN 186 HB2 0.01 -0.03 0.03 -0.04 2.88 2.85 3iqeE1 ASN 186 HB3 0.01 0.08 0.04 -0.04 2.79 2.87 3iqeE1 ASN 186 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 3iqeE1 ASN 186 HD22 0.01 0.02 -0.00 -0.04 7.74 7.72 3iqeE1 THR 187 H 0.02 0.33 -0.31 -0.55 8.28 7.77 3iqeE1 THR 187 HA 0.01 0.10 0.60 -0.75 4.39 4.35 3iqeE1 THR 187 HB 0.02 0.16 0.14 -0.04 4.32 4.60 3iqeE1 THR 187 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 3iqeE1 LEU 188 H 0.03 0.42 -0.15 -0.55 8.37 8.12 3iqeE1 LEU 188 HA 0.06 0.03 0.38 -0.75 4.35 4.06 3iqeE1 LEU 188 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 3iqeE1 LEU 188 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 3iqeE1 LEU 188 HG 0.06 -0.04 0.05 -0.04 1.64 1.67 3iqeE1 LEU 188 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.98 3iqeE1 LEU 188 HD23 0.14 0.03 0.01 -0.04 0.89 1.04 3iqeE1 LEU 189 H 0.02 0.30 -0.43 -0.55 8.37 7.71 3iqeE1 LEU 189 HA 0.02 0.06 0.36 -0.75 4.35 4.03 3iqeE1 LEU 189 HB2 0.01 0.17 0.07 -0.04 1.64 1.85 3iqeE1 LEU 189 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 3iqeE1 LEU 189 HG 0.01 -0.08 0.05 -0.04 1.64 1.58 3iqeE1 LEU 189 HD13 0.00 -0.01 0.04 -0.04 0.93 0.91 3iqeE1 LEU 189 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 3iqeE1 GLU 190 H 0.02 0.36 -0.34 -0.55 8.60 8.09 3iqeE1 GLU 190 HA 0.01 0.21 0.98 -0.75 4.29 4.73 3iqeE1 GLU 190 HB2 0.00 -0.02 0.19 -0.04 2.09 2.23 3iqeE1 GLU 190 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 3iqeE1 GLU 190 HG2 0.01 0.04 0.11 -0.04 2.34 2.46 3iqeE1 GLU 190 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 3iqeE1 ARG 191 H 0.02 0.34 -0.21 -0.55 8.46 8.06 3iqeE1 ARG 191 HA 0.00 0.24 0.96 -0.75 4.34 4.78 3iqeE1 ARG 191 HB2 0.02 0.06 0.10 -0.04 1.90 2.04 3iqeE1 ARG 191 HB3 -0.01 -0.21 0.15 -0.04 1.80 1.69 3iqeE1 ARG 191 HG2 0.00 0.11 -0.13 -0.04 1.67 1.61 3iqeE1 ARG 191 HG3 0.01 0.11 -0.11 -0.04 1.67 1.64 3iqeE1 ARG 191 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.08 3iqeE1 ARG 191 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3iqeE1 GLU 192 H -0.02 0.15 0.06 -0.55 8.60 8.25 3iqeE1 GLU 192 HA 0.01 0.22 0.75 -0.75 4.29 4.52 3iqeE1 GLU 192 HB2 -0.01 0.01 -0.12 -0.04 2.09 1.94 3iqeE1 GLU 192 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 3iqeE1 GLU 192 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 3iqeE1 GLU 192 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 3iqeE1 GLU 193 H -0.04 0.11 -0.09 -0.55 8.60 8.05 3iqeE1 GLU 193 HA -0.19 0.08 0.37 -0.75 4.29 3.79 3iqeE1 GLU 193 HB2 -0.18 -0.03 0.11 -0.04 2.09 1.95 3iqeE1 GLU 193 HB3 -0.26 -0.02 0.10 -0.04 1.99 1.76 3iqeE1 GLU 193 HG2 -0.80 0.13 -0.10 -0.04 2.34 1.53 3iqeE1 GLU 193 HG3 -1.32 -0.02 -0.25 -0.04 2.34 0.72 3iqeE1 PHE 194 H 0.09 0.10 -0.17 -0.55 8.34 7.80 3iqeE1 PHE 194 HA 0.01 0.18 0.75 -0.75 4.62 4.80 3iqeE1 PHE 194 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.11 3iqeE1 PHE 194 HB3 0.00 -0.00 -0.06 -0.04 3.06 2.96 3iqeE1 PHE 194 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.18 3iqeE1 PHE 194 HE2 0.00 0.07 -0.03 -0.04 7.38 7.38 3iqeE1 PHE 194 HZ -0.00 0.13 0.09 -0.04 7.32 7.50 3iqeE1 GLU 195 H 0.11 0.22 0.19 -0.55 8.60 8.57 3iqeE1 GLU 195 HA 0.06 0.17 0.69 -0.75 4.29 4.45 3iqeE1 GLU 195 HB2 0.04 0.12 0.16 -0.04 2.09 2.37 3iqeE1 GLU 195 HB3 0.07 -0.06 0.10 -0.04 1.99 2.06 3iqeE1 GLU 195 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 3iqeE1 GLU 195 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 3iqeE1 ASN 196 H 0.14 0.06 -0.05 -0.55 8.53 8.13 3iqeE1 ASN 196 HA 0.06 0.28 0.71 -0.75 4.76 5.05 3iqeE1 ASN 196 HB2 0.08 0.14 0.00 -0.04 2.88 3.06 3iqeE1 ASN 196 HB3 0.09 -0.08 0.08 -0.04 2.79 2.83 3iqeE1 ASN 196 HD21 0.18 -0.00 0.02 -0.04 7.03 7.18 3iqeE1 ASN 196 HD22 0.09 0.11 0.01 -0.04 7.74 7.92 3iqeE1 PRO 197 HA -0.08 0.13 0.38 -0.51 4.44 4.36 3iqeE1 PRO 197 HB2 -0.43 0.01 -0.01 -0.04 2.28 1.81 3iqeE1 PRO 197 HB3 -0.14 0.12 0.11 -0.04 2.02 2.06 3iqeE1 PRO 197 HG2 -0.18 -0.04 0.12 -0.04 2.03 1.90 3iqeE1 PRO 197 HG3 -0.09 0.12 0.11 -0.04 2.03 2.13 3iqeE1 PRO 197 HD2 0.05 0.07 0.30 -0.04 3.68 4.05 3iqeE1 PRO 197 HD3 0.00 0.39 0.26 -0.04 3.65 4.25 3iqeE1 TYR 198 H 0.03 0.18 -0.17 -0.55 8.29 7.77 3iqeE1 TYR 198 HA -0.06 0.09 0.45 -0.75 4.56 4.30 3iqeE1 TYR 198 HB2 -0.03 0.03 0.02 -0.04 3.06 3.03 3iqeE1 TYR 198 HB3 -0.04 0.03 0.02 -0.04 2.98 2.95 3iqeE1 TYR 198 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.10 3iqeE1 TYR 198 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 3iqeE1 ALA 199 H 0.00 0.12 -0.34 -0.55 8.40 7.64 3iqeE1 ALA 199 HA -0.17 0.05 0.58 -0.75 4.34 4.05 3iqeE1 ALA 199 HB3 -0.09 0.08 0.12 -0.04 1.41 1.48 3iqeE1 MET 200 H -0.22 0.36 -0.21 -0.55 8.47 7.85 3iqeE1 MET 200 HA -0.76 0.06 0.36 -0.75 4.52 3.42 3iqeE1 MET 200 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 3iqeE1 MET 200 HB3 -0.09 0.13 0.13 -0.04 2.03 2.17 3iqeE1 MET 200 HG2 -0.02 -0.09 -0.16 -0.04 2.63 2.33 3iqeE1 MET 200 HG3 0.18 -0.02 0.02 -0.04 2.56 2.70 3iqeE1 MET 200 HE3 -0.04 -0.02 -0.04 -0.04 2.10 1.96 3iqeE1 VAL 201 H -0.15 0.49 -0.09 -0.55 8.24 7.93 3iqeE1 VAL 201 HA -0.08 0.03 0.48 -0.75 4.13 3.81 3iqeE1 VAL 201 HB -0.04 -0.05 0.08 -0.04 2.12 2.07 3iqeE1 VAL 201 HG13 -0.10 0.04 0.03 -0.04 0.97 0.90 3iqeE1 VAL 201 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 3iqeE1 LYS 202 H -0.11 0.62 -0.14 -0.55 8.42 8.24 3iqeE1 LYS 202 HA -0.05 0.01 0.60 -0.75 4.32 4.13 3iqeE1 LYS 202 HB2 -0.12 0.10 0.19 -0.04 1.87 2.00 3iqeE1 LYS 202 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.74 3iqeE1 LYS 202 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.38 3iqeE1 LYS 202 HG3 -0.00 0.18 0.10 -0.04 1.46 1.70 3iqeE1 LYS 202 HD2 -0.03 0.00 -0.14 -0.04 1.69 1.48 3iqeE1 LYS 202 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.54 3iqeE1 LYS 202 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.86 3iqeE1 LYS 202 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.87 3iqeE1 ALA 203 H -0.28 0.60 -0.17 -0.55 8.40 7.99 3iqeE1 ALA 203 HA -0.07 -0.02 0.45 -0.75 4.34 3.95 3iqeE1 ALA 203 HB3 -0.17 0.04 0.16 -0.04 1.41 1.41 3iqeE1 MET 204 H -0.09 0.43 -0.21 -0.55 8.47 8.06 3iqeE1 MET 204 HA -0.01 0.00 0.53 -0.75 4.52 4.29 3iqeE1 MET 204 HB2 -0.04 0.14 0.21 -0.04 2.15 2.42 3iqeE1 MET 204 HB3 -0.02 -0.09 0.00 -0.04 2.03 1.88 3iqeE1 MET 204 HG2 -0.00 0.02 0.07 -0.04 2.63 2.68 3iqeE1 MET 204 HG3 -0.02 0.21 0.08 -0.04 2.56 2.78 3iqeE1 MET 204 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.97 3iqeE1 ALA 205 H -0.04 0.57 -0.13 -0.55 8.40 8.26 3iqeE1 ALA 205 HA -0.02 -0.02 0.47 -0.75 4.34 4.02 3iqeE1 ALA 205 HB3 -0.02 0.05 0.15 -0.04 1.41 1.54 3iqeE1 ALA 206 H -0.03 0.56 -0.20 -0.55 8.40 8.18 3iqeE1 ALA 206 HA -0.02 -0.02 0.53 -0.75 4.34 4.08 3iqeE1 ALA 206 HB3 -0.03 0.03 0.14 -0.04 1.41 1.52 3iqeE1 LEU 207 H -0.02 0.51 -0.19 -0.55 8.37 8.12 3iqeE1 LEU 207 HA -0.02 0.01 0.42 -0.75 4.35 4.01 3iqeE1 LEU 207 HB2 -0.00 0.13 0.22 -0.04 1.64 1.94 3iqeE1 LEU 207 HB3 -0.00 -0.20 0.00 -0.04 1.64 1.40 3iqeE1 LEU 207 HG 0.00 0.35 0.11 -0.04 1.64 2.06 3iqeE1 LEU 207 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.77 3iqeE1 LEU 207 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.69 3iqeE1 GLU 208 H -0.01 0.65 -0.08 -0.55 8.60 8.61 3iqeE1 GLU 208 HA 0.00 -0.05 0.58 -0.75 4.29 4.07 3iqeE1 GLU 208 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 3iqeE1 GLU 208 HB3 -0.01 0.14 0.23 -0.04 1.99 2.31 3iqeE1 GLU 208 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 3iqeE1 GLU 208 HG3 0.00 -0.00 -0.17 -0.04 2.34 2.12 3iqeE1 ILE 209 H -0.01 0.65 -0.03 -0.55 8.25 8.32 3iqeE1 ILE 209 HA 0.00 0.00 0.46 -0.75 4.18 3.89 3iqeE1 ILE 209 HB -0.01 0.11 0.21 -0.04 1.89 2.16 3iqeE1 ILE 209 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.44 3iqeE1 ILE 209 HG13 -0.01 0.07 0.12 -0.04 1.21 1.35 3iqeE1 ILE 209 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 3iqeE1 ILE 209 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 3iqeE1 ALA 210 H -0.01 0.60 -0.13 -0.55 8.40 8.31 3iqeE1 ALA 210 HA -0.01 -0.02 0.47 -0.75 4.34 4.02 3iqeE1 ALA 210 HB3 -0.03 0.05 0.21 -0.04 1.41 1.61 3iqeE1 GLU 211 H 0.00 0.63 -0.05 -0.55 8.60 8.64 3iqeE1 GLU 211 HA 0.02 0.09 0.55 -0.75 4.29 4.20 3iqeE1 GLU 211 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 3iqeE1 GLU 211 HB3 0.01 0.13 0.20 -0.04 1.99 2.29 3iqeE1 GLU 211 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 3iqeE1 GLU 211 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 3iqeE1 ASN 212 H 0.01 0.53 -0.13 -0.55 8.53 8.39 3iqeE1 ASN 212 HA 0.02 -0.03 0.53 -0.75 4.76 4.53 3iqeE1 ASN 212 HB2 0.02 0.14 0.16 -0.04 2.88 3.15 3iqeE1 ASN 212 HB3 0.02 -0.08 0.08 -0.04 2.79 2.77 3iqeE1 ASN 212 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.85 3iqeE1 ASN 212 HD22 0.01 -0.05 -0.10 -0.04 7.74 7.56 3iqeE1 VAL 213 H 0.03 0.48 -0.20 -0.55 8.24 8.00 3iqeE1 VAL 213 HA 0.05 -0.02 0.53 -0.75 4.13 3.94 3iqeE1 VAL 213 HB 0.07 0.26 0.22 -0.04 2.12 2.62 3iqeE1 VAL 213 HG13 0.17 -0.03 -0.12 -0.04 0.97 0.95 3iqeE1 VAL 213 HG23 0.04 0.05 0.08 -0.04 0.95 1.08 3iqeE1 ALA 214 H 0.05 0.42 -0.23 -0.55 8.40 8.10 3iqeE1 ALA 214 HA 0.07 0.04 0.44 -0.75 4.34 4.13 3iqeE1 ALA 214 HB3 0.05 0.03 0.17 -0.04 1.41 1.62 3iqeE1 ASP 215 H 0.04 0.30 -0.09 -0.55 8.40 8.10 3iqeE1 ASP 215 HA 0.04 0.02 0.44 -0.75 4.63 4.38 3iqeE1 ASP 215 HB2 0.03 0.10 0.08 -0.04 2.71 2.88 3iqeE1 ASP 215 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 3iqeE1 VAL 216 H 0.03 0.44 -0.16 -0.55 8.24 8.00 3iqeE1 VAL 216 HA 0.02 0.01 0.48 -0.75 4.13 3.89 3iqeE1 VAL 216 HB 0.04 0.13 0.18 -0.04 2.12 2.43 3iqeE1 VAL 216 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 3iqeE1 VAL 216 HG23 0.02 0.05 0.05 -0.04 0.95 1.04 3iqeE1 SER 217 H 0.04 0.63 -0.10 -0.55 8.46 8.48 3iqeE1 SER 217 HA -0.01 -0.05 0.35 -0.75 4.49 4.02 3iqeE1 SER 217 HB2 0.04 0.10 0.09 -0.04 3.95 4.14 3iqeE1 SER 217 HB3 -0.01 0.01 -0.21 -0.04 3.93 3.67 3iqeE1 VAL 218 H 0.05 0.53 -0.15 -0.55 8.24 8.13 3iqeE1 VAL 218 HA 0.15 0.00 0.36 -0.75 4.13 3.89 3iqeE1 VAL 218 HB 0.09 0.07 0.20 -0.04 2.12 2.44 3iqeE1 VAL 218 HG13 0.20 -0.01 -0.08 -0.04 0.97 1.04 3iqeE1 VAL 218 HG23 0.16 0.05 0.07 -0.04 0.95 1.18 3iqeE1 GLU 219 H 0.04 0.59 -0.20 -0.55 8.60 8.48 3iqeE1 GLU 219 HA 0.05 -0.02 0.45 -0.75 4.29 4.02 3iqeE1 GLU 219 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 3iqeE1 GLU 219 HB3 0.01 0.16 0.20 -0.04 1.99 2.33 3iqeE1 GLU 219 HG2 0.02 -0.06 -0.18 -0.04 2.34 2.09 3iqeE1 GLU 219 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 3iqeE1 GLY 220 H -0.02 0.57 -0.12 -0.55 8.43 8.31 3iqeE1 GLY 220 HA2 -0.00 -0.04 0.43 -0.51 4.01 3.89 3iqeE1 GLY 220 HA3 -0.05 0.01 0.30 -0.51 4.01 3.77 3iqeE1 CYS 221 H -0.21 0.38 -0.22 -0.55 8.50 7.91 3iqeE1 CYS 221 HA -0.40 0.10 0.61 -0.75 4.58 4.15 3iqeE1 CYS 221 HB2 -0.88 0.04 0.08 -0.04 2.97 2.17 3iqeE1 CYS 221 HB3 -0.92 -0.02 0.02 -0.04 2.97 2.00 3iqeE1 PHE 222 H -0.12 0.39 0.05 -0.55 8.34 8.11 3iqeE1 PHE 222 HA -0.05 0.20 0.96 -0.75 4.62 4.98 3iqeE1 PHE 222 HB2 -0.02 0.11 0.09 -0.04 3.15 3.29 3iqeE1 PHE 222 HB3 -0.02 -0.04 0.07 -0.04 3.06 3.02 3iqeE1 PHE 222 HD2 -0.02 0.04 0.04 -0.04 7.28 7.29 3iqeE1 PHE 222 HE2 -0.02 -0.04 -0.01 -0.04 7.38 7.28 3iqeE1 PHE 222 HZ -0.01 -0.05 -0.00 -0.04 7.32 7.22 3iqeE1 VAL 223 H 0.04 0.27 0.11 -0.55 8.24 8.11 3iqeE1 VAL 223 HA 0.06 0.20 0.98 -0.75 4.13 4.62 3iqeE1 VAL 223 HB 0.04 -0.01 0.27 -0.04 2.12 2.38 3iqeE1 VAL 223 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3iqeE1 VAL 223 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 3iqeE1 GLU 224 H 0.03 0.56 0.23 -0.55 8.60 8.88 3iqeE1 GLU 224 HA 0.05 -0.04 0.49 -0.75 4.29 4.04 3iqeE1 GLU 224 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 3iqeE1 GLU 224 HB3 0.08 0.11 0.09 -0.04 1.99 2.23 3iqeE1 GLU 224 HG2 0.09 -0.02 -0.20 -0.04 2.34 2.16 3iqeE1 GLU 224 HG3 0.20 -0.04 -0.24 -0.04 2.34 2.21 3iqeE1 GLN 225 H 0.08 0.03 0.22 -0.55 8.47 8.25 3iqeE1 GLN 225 HA 0.11 0.30 0.83 -0.75 4.36 4.84 3iqeE1 GLN 225 HB2 0.06 -0.06 0.07 -0.04 2.15 2.18 3iqeE1 GLN 225 HB3 0.06 -0.02 0.11 -0.04 2.02 2.13 3iqeE1 GLN 225 HG2 0.04 0.25 -0.09 -0.04 2.40 2.56 3iqeE1 GLN 225 HG3 0.04 -0.05 -0.01 -0.04 2.39 2.33 3iqeE1 GLN 225 HE21 0.01 0.01 -0.39 -0.04 6.97 6.56 3iqeE1 GLN 225 HE22 0.03 0.18 -0.88 -0.04 7.69 6.98 3iqeE1 ASP 226 H 0.12 0.05 0.07 -0.55 8.40 8.09 3iqeE1 ASP 226 HA 0.02 0.22 0.85 -0.75 4.63 4.96 3iqeE1 ASP 226 HB2 0.01 0.11 0.08 -0.04 2.71 2.87 3iqeE1 ASP 226 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.82 3iqeE1 LYS 227 H -0.23 0.26 0.20 -0.55 8.42 8.10 3iqeE1 LYS 227 HA -2.33 0.06 0.15 -0.75 4.32 1.45 3iqeE1 LYS 227 HB2 -0.61 0.01 0.07 -0.04 1.87 1.30 3iqeE1 LYS 227 HB3 -0.47 0.11 0.11 -0.04 1.79 1.49 3iqeE1 LYS 227 HG2 -0.16 -0.02 0.13 -0.04 1.46 1.36 3iqeE1 LYS 227 HG3 -0.21 0.03 -0.14 -0.04 1.46 1.10 3iqeE1 LYS 227 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 3iqeE1 LYS 227 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 3iqeE1 LYS 227 HE2 -0.03 0.02 0.04 -0.04 2.99 2.97 3iqeE1 LYS 227 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.90 3iqeE1 GLU 228 H -0.20 0.08 -0.14 -0.55 8.60 7.79 3iqeE1 GLU 228 HA -0.13 0.11 0.51 -0.75 4.29 4.02 3iqeE1 GLU 228 HB2 -0.08 -0.05 0.02 -0.04 2.09 1.93 3iqeE1 GLU 228 HB3 -0.07 0.07 0.01 -0.04 1.99 1.96 3iqeE1 GLU 228 HG2 -0.07 0.04 0.06 -0.04 2.34 2.33 3iqeE1 GLU 228 HG3 -0.08 -0.05 0.05 -0.04 2.34 2.22 3iqeE1 ARG 229 H -0.16 0.37 -0.41 -0.55 8.46 7.70 3iqeE1 ARG 229 HA -0.05 0.19 0.85 -0.75 4.34 4.57 3iqeE1 ARG 229 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 3iqeE1 ARG 229 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.76 3iqeE1 ARG 229 HG2 -0.02 0.06 -0.06 -0.04 1.67 1.61 3iqeE1 ARG 229 HG3 -0.04 -0.10 -0.18 -0.04 1.67 1.31 3iqeE1 ARG 229 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3iqeE1 ARG 229 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.14 3iqeE1 TYR 230 H -0.18 0.43 0.13 -0.55 8.29 8.13 3iqeE1 TYR 230 HA -0.06 0.04 0.45 -0.75 4.56 4.24 3iqeE1 TYR 230 HB2 -0.06 0.25 0.17 -0.04 3.06 3.38 3iqeE1 TYR 230 HB3 -0.04 -0.03 -0.06 -0.04 2.98 2.81 3iqeE1 TYR 230 HD2 -0.04 -0.06 -0.57 -0.04 7.15 6.44 3iqeE1 TYR 230 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.69 3iqeE1 VAL 231 H -0.23 0.46 -0.14 -0.55 8.24 7.78 3iqeE1 VAL 231 HA 0.02 0.01 0.45 -0.75 4.13 3.85 3iqeE1 VAL 231 HB -0.11 0.13 0.08 -0.04 2.12 2.18 3iqeE1 VAL 231 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.77 3iqeE1 VAL 231 HG23 -0.13 -0.01 0.02 -0.04 0.95 0.79 3iqeE1 PRO 232 HA -0.11 0.02 0.50 -0.51 4.44 4.34 3iqeE1 PRO 232 HB2 -0.05 0.08 0.02 -0.04 2.28 2.29 3iqeE1 PRO 232 HB3 -0.05 -0.00 0.08 -0.04 2.02 2.00 3iqeE1 PRO 232 HG2 -0.06 0.26 0.12 -0.04 2.03 2.31 3iqeE1 PRO 232 HG3 -0.06 -0.00 0.07 -0.04 2.03 1.99 3iqeE1 PRO 232 HD2 -0.11 -0.00 -0.38 -0.04 3.68 3.15 3iqeE1 PRO 232 HD3 -0.09 0.08 0.03 -0.04 3.65 3.63 3iqeE1 ILE 233 H -0.05 0.52 -0.25 -0.55 8.25 7.93 3iqeE1 ILE 233 HA -0.04 0.01 0.49 -0.75 4.18 3.88 3iqeE1 ILE 233 HB 0.01 0.05 0.14 -0.04 1.89 2.04 3iqeE1 ILE 233 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 3iqeE1 ILE 233 HG13 -0.02 0.04 0.05 -0.04 1.21 1.25 3iqeE1 ILE 233 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3iqeE1 ILE 233 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 3iqeE1 VAL 234 H -0.12 0.61 -0.05 -0.55 8.24 8.14 3iqeE1 VAL 234 HA -0.09 0.02 0.31 -0.75 4.13 3.62 3iqeE1 VAL 234 HB -0.14 -0.17 0.11 -0.04 2.12 1.88 3iqeE1 VAL 234 HG13 -0.08 0.06 -0.05 -0.04 0.97 0.86 3iqeE1 VAL 234 HG23 -0.31 0.05 0.08 -0.04 0.95 0.73 3iqeE1 ALA 235 H -0.49 0.58 -0.17 -0.55 8.40 7.78 3iqeE1 ALA 235 HA -1.04 -0.02 0.47 -0.75 4.34 3.00 3iqeE1 ALA 235 HB3 -0.46 0.02 0.11 -0.04 1.41 1.04 3iqeE1 SER 236 H -0.13 0.59 -0.15 -0.55 8.46 8.22 3iqeE1 SER 236 HA -0.01 -0.02 0.38 -0.75 4.49 4.09 3iqeE1 SER 236 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.92 3iqeE1 SER 236 HB3 -0.03 0.08 0.13 -0.04 3.93 4.06 3iqeE1 ALA 237 H -0.00 0.43 -0.30 -0.55 8.40 7.97 3iqeE1 ALA 237 HA 0.07 0.02 0.55 -0.75 4.34 4.23 3iqeE1 ALA 237 HB3 0.11 0.06 0.08 -0.04 1.41 1.62 3iqeE1 HIS 238 H 0.29 0.43 -0.13 -0.55 8.41 8.46 3iqeE1 HIS 238 HA 0.29 -0.00 0.54 -0.75 4.63 4.71 3iqeE1 HIS 238 HB2 0.27 0.20 0.23 -0.04 3.26 3.93 3iqeE1 HIS 238 HB3 0.29 -0.03 0.06 -0.04 3.20 3.47 3iqeE1 HIS 238 HD2 0.13 0.10 0.05 -0.04 6.97 7.20 3iqeE1 HIS 238 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.62 3iqeE1 GLU 239 H 0.13 0.45 -0.10 -0.55 8.60 8.54 3iqeE1 GLU 239 HA 0.09 0.02 0.45 -0.75 4.29 4.10 3iqeE1 GLU 239 HB2 0.05 0.10 0.14 -0.04 2.09 2.34 3iqeE1 GLU 239 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 3iqeE1 GLU 239 HG2 0.10 0.13 0.07 -0.04 2.34 2.60 3iqeE1 GLU 239 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 3iqeE1 MET 240 H 0.06 0.55 -0.15 -0.55 8.47 8.38 3iqeE1 MET 240 HA 0.02 0.00 0.50 -0.75 4.52 4.29 3iqeE1 MET 240 HB2 0.05 0.21 0.26 -0.04 2.15 2.63 3iqeE1 MET 240 HB3 0.02 -0.04 0.03 -0.04 2.03 2.01 3iqeE1 MET 240 HG2 0.02 -0.06 0.05 -0.04 2.63 2.60 3iqeE1 MET 240 HG3 0.03 0.18 0.12 -0.04 2.56 2.85 3iqeE1 MET 240 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 3iqeE1 MET 241 H 0.04 0.53 -0.15 -0.55 8.47 8.35 3iqeE1 MET 241 HA -0.06 -0.00 0.26 -0.75 4.52 3.96 3iqeE1 MET 241 HB2 -0.06 0.09 0.16 -0.04 2.15 2.30 3iqeE1 MET 241 HB3 -0.16 0.09 0.12 -0.04 2.03 2.04 3iqeE1 MET 241 HG2 -0.84 0.01 0.03 -0.04 2.63 1.79 3iqeE1 MET 241 HG3 -0.31 -0.07 -0.14 -0.04 2.56 2.01 3iqeE1 MET 241 HE3 -0.11 0.03 0.10 -0.04 2.10 2.09 3iqeE1 ARG 242 H 0.01 0.50 -0.22 -0.55 8.46 8.20 3iqeE1 ARG 242 HA -0.03 -0.00 0.56 -0.75 4.34 4.12 3iqeE1 ARG 242 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 3iqeE1 ARG 242 HB3 0.03 0.19 0.21 -0.04 1.80 2.19 3iqeE1 ARG 242 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 3iqeE1 ARG 242 HG3 0.01 -0.05 0.05 -0.04 1.67 1.63 3iqeE1 ARG 242 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 3iqeE1 ARG 242 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 3iqeE1 LYS 243 H 0.00 0.47 -0.24 -0.55 8.42 8.10 3iqeE1 LYS 243 HA -0.00 0.04 0.35 -0.75 4.32 3.95 3iqeE1 LYS 243 HB2 0.00 0.17 0.22 -0.04 1.87 2.22 3iqeE1 LYS 243 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.68 3iqeE1 LYS 243 HG2 0.01 0.09 0.04 -0.04 1.46 1.56 3iqeE1 LYS 243 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 3iqeE1 LYS 243 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3iqeE1 LYS 243 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.59 3iqeE1 LYS 243 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3iqeE1 LYS 243 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3iqeE1 ALA 244 H -0.02 0.54 -0.05 -0.55 8.40 8.33 3iqeE1 ALA 244 HA -0.02 0.01 0.65 -0.75 4.34 4.23 3iqeE1 ALA 244 HB3 -0.04 0.04 0.15 -0.04 1.41 1.51 3iqeE1 ALA 245 H -0.05 0.57 -0.19 -0.55 8.40 8.19 3iqeE1 ALA 245 HA -0.04 -0.00 0.53 -0.75 4.34 4.07 3iqeE1 ALA 245 HB3 -0.05 0.07 0.19 -0.04 1.41 1.58 3iqeE1 GLU 246 H -0.02 0.37 -0.25 -0.55 8.60 8.15 3iqeE1 GLU 246 HA -0.01 0.03 0.52 -0.75 4.29 4.08 3iqeE1 GLU 246 HB2 -0.01 0.11 0.21 -0.04 2.09 2.36 3iqeE1 GLU 246 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 3iqeE1 GLU 246 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 3iqeE1 GLU 246 HG3 -0.00 0.08 0.04 -0.04 2.34 2.41 3iqeE1 LEU 247 H -0.02 0.44 -0.18 -0.55 8.37 8.06 3iqeE1 LEU 247 HA -0.02 0.03 0.54 -0.75 4.35 4.14 3iqeE1 LEU 247 HB2 -0.02 0.09 0.25 -0.04 1.64 1.92 3iqeE1 LEU 247 HB3 -0.03 0.05 -0.12 -0.04 1.64 1.50 3iqeE1 LEU 247 HG -0.02 0.02 0.04 -0.04 1.64 1.65 3iqeE1 LEU 247 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3iqeE1 LEU 247 HD23 -0.02 -0.01 0.08 -0.04 0.89 0.89 3iqeE1 ALA 248 H -0.02 0.63 -0.05 -0.55 8.40 8.41 3iqeE1 ALA 248 HA -0.01 0.03 0.48 -0.75 4.34 4.09 3iqeE1 ALA 248 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 3iqeE1 ASP 249 H -0.00 0.62 -0.16 -0.55 8.40 8.31 3iqeE1 ASP 249 HA 0.02 0.01 0.55 -0.75 4.63 4.46 3iqeE1 ASP 249 HB2 0.00 0.10 0.16 -0.04 2.71 2.93 3iqeE1 ASP 249 HB3 0.00 0.13 0.15 -0.04 2.70 2.94 3iqeE1 GLU 250 H -0.00 0.45 -0.30 -0.55 8.60 8.19 3iqeE1 GLU 250 HA 0.00 -0.02 0.28 -0.75 4.29 3.81 3iqeE1 GLU 250 HB2 -0.01 0.24 0.26 -0.04 2.09 2.54 3iqeE1 GLU 250 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 3iqeE1 GLU 250 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.26 3iqeE1 GLU 250 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.33 3iqeE1 ALA 251 H -0.02 0.50 -0.33 -0.55 8.40 8.00 3iqeE1 ALA 251 HA -0.06 -0.08 0.46 -0.75 4.34 3.91 3iqeE1 ALA 251 HB3 -0.15 0.04 0.16 -0.04 1.41 1.42 3iqeE1 ARG 252 H 0.06 0.55 -0.09 -0.55 8.46 8.43 3iqeE1 ARG 252 HA 0.15 0.02 0.46 -0.75 4.34 4.21 3iqeE1 ARG 252 HB2 0.10 0.06 0.17 -0.04 1.90 2.18 3iqeE1 ARG 252 HB3 0.06 0.07 0.21 -0.04 1.80 2.10 3iqeE1 ARG 252 HG2 0.06 -0.02 -0.07 -0.04 1.67 1.59 3iqeE1 ARG 252 HG3 0.08 -0.06 0.09 -0.04 1.67 1.73 3iqeE1 ARG 252 HD2 0.07 0.04 0.04 -0.04 3.22 3.33 3iqeE1 ARG 252 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 3iqeE1 GLU 253 H 0.03 0.66 -0.08 -0.55 8.60 8.67 3iqeE1 GLU 253 HA 0.03 -0.00 0.48 -0.75 4.29 4.04 3iqeE1 GLU 253 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 3iqeE1 GLU 253 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 3iqeE1 GLU 253 HG2 0.02 0.14 0.04 -0.04 2.34 2.50 3iqeE1 GLU 253 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.26 3iqeE1 LEU 254 H 0.03 0.46 -0.29 -0.55 8.37 8.02 3iqeE1 LEU 254 HA 0.03 0.04 0.37 -0.75 4.35 4.02 3iqeE1 LEU 254 HB2 0.03 0.25 0.23 -0.04 1.64 2.11 3iqeE1 LEU 254 HB3 0.05 -0.13 -0.00 -0.04 1.64 1.52 3iqeE1 LEU 254 HG 0.01 0.21 0.04 -0.04 1.64 1.86 3iqeE1 LEU 254 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.74 3iqeE1 LEU 254 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 3iqeE1 GLU 255 H 0.09 0.48 -0.07 -0.55 8.60 8.56 3iqeE1 GLU 255 HA 0.09 0.00 0.51 -0.75 4.29 4.14 3iqeE1 GLU 255 HB2 0.12 0.21 0.15 -0.04 2.09 2.52 3iqeE1 GLU 255 HB3 0.09 -0.04 -0.18 -0.04 1.99 1.82 3iqeE1 GLU 255 HG2 0.26 0.10 0.11 -0.04 2.34 2.77 3iqeE1 GLU 255 HG3 0.32 0.07 0.05 -0.04 2.34 2.74 3iqeE1 LYS 256 H 0.06 0.54 -0.13 -0.55 8.42 8.34 3iqeE1 LYS 256 HA 0.04 -0.04 0.57 -0.75 4.32 4.14 3iqeE1 LYS 256 HB2 0.03 0.16 0.20 -0.04 1.87 2.21 3iqeE1 LYS 256 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 3iqeE1 LYS 256 HG2 0.05 -0.04 0.06 -0.04 1.46 1.49 3iqeE1 LYS 256 HG3 0.05 0.10 0.06 -0.04 1.46 1.63 3iqeE1 LYS 256 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 3iqeE1 LYS 256 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3iqeE1 LYS 256 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 3iqeE1 LYS 256 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 3iqeE1 SER 257 H 0.03 0.35 -0.35 -0.55 8.46 7.95 3iqeE1 SER 257 HA 0.01 0.02 0.27 -0.75 4.49 4.02 3iqeE1 SER 257 HB2 0.01 -0.07 0.11 -0.04 3.95 3.96 3iqeE1 SER 257 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 3iqeE1 ASN 258 H 0.04 0.25 -0.44 -0.55 8.53 7.84 3iqeE1 ASN 258 HA 0.02 0.19 0.89 -0.75 4.76 5.11 3iqeE1 ASN 258 HB2 0.05 -0.01 0.07 -0.04 2.88 2.95 3iqeE1 ASN 258 HB3 0.04 -0.01 0.13 -0.04 2.79 2.90 3iqeE1 ASN 258 HD21 0.05 -0.09 -0.03 -0.04 7.03 6.92 3iqeE1 ASN 258 HD22 0.06 0.02 0.01 -0.04 7.74 7.78 3iqeE1 ASP 259 H 0.03 0.49 -0.29 -0.55 8.40 8.08 3iqeE1 ASP 259 HA 0.05 -0.01 0.42 -0.75 4.63 4.34 3iqeE1 ASP 259 HB2 0.03 0.04 0.04 -0.04 2.71 2.77 3iqeE1 ASP 259 HB3 0.04 0.12 0.11 -0.04 2.70 2.93 3iqeE1 ALA 260 H 0.05 0.46 -0.04 -0.55 8.40 8.33 3iqeE1 ALA 260 HA 0.04 0.22 0.77 -0.75 4.34 4.62 3iqeE1 ALA 260 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 3iqeE1 VAL 261 H 0.06 0.09 -0.04 -0.55 8.24 7.80 3iqeE1 VAL 261 HA 0.03 -0.01 0.51 -0.75 4.13 3.91 3iqeE1 VAL 261 HB 0.07 0.04 0.06 -0.04 2.12 2.24 3iqeE1 VAL 261 HG13 0.03 0.03 -0.15 -0.04 0.97 0.84 3iqeE1 VAL 261 HG23 0.07 -0.02 -0.07 -0.04 0.95 0.89 3iqeE1 LEU 262 H -0.05 0.12 0.29 -0.55 8.37 8.18 3iqeE1 LEU 262 HA -0.03 0.18 0.67 -0.75 4.35 4.42 3iqeE1 LEU 262 HB2 -0.09 0.13 0.24 -0.04 1.64 1.88 3iqeE1 LEU 262 HB3 -0.12 -0.09 0.21 -0.04 1.64 1.60 3iqeE1 LEU 262 HG -0.06 -0.07 -0.22 -0.04 1.64 1.25 3iqeE1 LEU 262 HD13 -0.04 0.03 0.03 -0.04 0.93 0.92 3iqeE1 LEU 262 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.75 3iqeE1 ARG 263 H -0.03 0.61 0.35 -0.55 8.46 8.84 3iqeE1 ARG 263 HA -0.03 0.07 0.61 -0.75 4.34 4.24 3iqeE1 ARG 263 HB2 -0.04 -0.01 0.03 -0.04 1.90 1.84 3iqeE1 ARG 263 HB3 -0.03 -0.04 -0.03 -0.04 1.80 1.65 3iqeE1 ARG 263 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.52 3iqeE1 ARG 263 HG3 -0.00 0.14 -0.45 -0.04 1.67 1.32 3iqeE1 ARG 263 HD2 -0.06 0.04 -0.13 -0.04 3.22 3.03 3iqeE1 ARG 263 HD3 -0.04 -0.05 -0.08 -0.04 3.22 3.01 3iqeE1 THR 264 H -0.04 0.13 -0.08 -0.55 8.28 7.73 3iqeE1 THR 264 HA -0.06 0.37 0.92 -0.75 4.39 4.87 3iqeE1 THR 264 HB -0.09 0.09 0.11 -0.04 4.32 4.39 3iqeE1 THR 264 HG23 -0.05 -0.03 -0.14 -0.04 1.22 0.96 3iqeE1 PRO 265 HA -0.10 0.06 0.62 -0.51 4.44 4.51 3iqeE1 PRO 265 HB2 -0.01 0.12 -0.11 -0.04 2.28 2.24 3iqeE1 PRO 265 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.93 3iqeE1 PRO 265 HG2 -0.04 -0.01 -0.18 -0.04 2.03 1.75 3iqeE1 PRO 265 HG3 -0.04 0.05 -0.12 -0.04 2.03 1.89 3iqeE1 PRO 265 HD2 -0.05 0.15 -0.32 -0.04 3.68 3.42 3iqeE1 PRO 265 HD3 -0.05 0.03 -0.33 -0.04 3.65 3.26 3iqeE1 HIS 266 H 0.03 0.03 0.11 -0.55 8.41 8.03 3iqeE1 HIS 266 HA 0.01 0.29 0.81 -0.75 4.63 4.99 3iqeE1 HIS 266 HB2 0.01 -0.20 0.03 -0.04 3.26 3.06 3iqeE1 HIS 266 HB3 0.01 0.12 -0.08 -0.04 3.20 3.21 3iqeE1 HIS 266 HD2 0.04 0.27 -0.07 -0.04 6.97 7.17 3iqeE1 HIS 266 HE1 0.05 0.17 0.10 -0.04 7.75 8.02 3iqeE1 ALA 267 H 0.07 0.74 0.17 -0.55 8.40 8.84 3iqeE1 ALA 267 HA 0.03 0.16 0.65 -0.75 4.34 4.42 3iqeE1 ALA 267 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 3iqeE1 PRO 268 HA 0.00 0.22 0.39 -0.51 4.44 4.54 3iqeE1 PRO 268 HB2 0.00 0.00 0.03 -0.04 2.28 2.28 3iqeE1 PRO 268 HB3 -0.00 0.15 0.19 -0.04 2.02 2.31 3iqeE1 PRO 268 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 3iqeE1 PRO 268 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 3iqeE1 PRO 268 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 3iqeE1 PRO 268 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 3iqeE1 ASP 269 H 0.02 0.07 -0.34 -0.55 8.40 7.59 3iqeE1 ASP 269 HA 0.00 0.19 0.69 -0.75 4.63 4.75 3iqeE1 ASP 269 HB2 0.01 0.09 0.15 -0.04 2.71 2.92 3iqeE1 ASP 269 HB3 0.01 -0.00 0.05 -0.04 2.70 2.71 3iqeE1 GLY 270 H 0.04 0.62 -0.37 -0.55 8.43 8.17 3iqeE1 GLY 270 HA2 0.07 0.03 0.24 -0.51 4.01 3.85 3iqeE1 GLY 270 HA3 0.05 0.14 0.37 -0.51 4.01 4.06 3iqeE1 LYS 271 H 0.05 -0.03 -0.41 -0.55 8.42 7.48 3iqeE1 LYS 271 HA 0.06 0.10 0.42 -0.75 4.32 4.15 3iqeE1 LYS 271 HB2 0.02 0.07 0.01 -0.04 1.87 1.93 3iqeE1 LYS 271 HB3 0.03 0.03 0.02 -0.04 1.79 1.83 3iqeE1 LYS 271 HG2 0.03 -0.19 -0.01 -0.04 1.46 1.24 3iqeE1 LYS 271 HG3 0.02 0.04 -0.31 -0.04 1.46 1.17 3iqeE1 LYS 271 HD2 0.01 0.08 -0.08 -0.04 1.69 1.65 3iqeE1 LYS 271 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 3iqeE1 LYS 271 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 3iqeE1 LYS 271 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 3iqeE1 VAL 272 H 0.03 0.13 0.16 -0.55 8.24 8.01 3iqeE1 VAL 272 HA -0.10 0.16 0.67 -0.75 4.13 4.10 3iqeE1 VAL 272 HB -0.01 -0.07 0.17 -0.04 2.12 2.17 3iqeE1 VAL 272 HG13 -0.11 0.04 -0.15 -0.04 0.97 0.70 3iqeE1 VAL 272 HG23 0.02 0.00 0.00 -0.04 0.95 0.94 3iqeE1 LEU 273 H -0.06 0.64 0.16 -0.55 8.37 8.56 3iqeE1 LEU 273 HA -0.02 0.12 0.52 -0.75 4.35 4.21 3iqeE1 LEU 273 HB2 -0.04 0.04 -0.18 -0.04 1.64 1.43 3iqeE1 LEU 273 HB3 -0.02 -0.22 -0.29 -0.04 1.64 1.07 3iqeE1 LEU 273 HG -0.01 0.08 -0.11 -0.04 1.64 1.56 3iqeE1 LEU 273 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.70 3iqeE1 LEU 273 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.64 3iqeE1 SER 274 H -0.03 -0.02 0.23 -0.55 8.46 8.10 3iqeE1 SER 274 HA -0.04 0.43 0.94 -0.75 4.49 5.06 3iqeE1 SER 274 HB2 -0.03 0.12 -0.31 -0.04 3.95 3.69 3iqeE1 SER 274 HB3 -0.02 -0.09 -0.02 -0.04 3.93 3.75 3iqeE1 LYS 275 H -0.03 0.62 0.39 -0.55 8.42 8.85 3iqeE1 LYS 275 HA -0.02 0.03 0.49 -0.75 4.32 4.07 3iqeE1 LYS 275 HB2 -0.03 0.01 -0.09 -0.04 1.87 1.72 3iqeE1 LYS 275 HB3 -0.03 0.04 -0.26 -0.04 1.79 1.50 3iqeE1 LYS 275 HG2 -0.04 -0.02 -0.12 -0.04 1.46 1.24 3iqeE1 LYS 275 HG3 -0.04 0.01 -0.25 -0.04 1.46 1.14 3iqeE1 LYS 275 HD2 -0.06 0.00 -0.18 -0.04 1.69 1.41 3iqeE1 LYS 275 HD3 -0.08 -0.09 -0.12 -0.04 1.68 1.35 3iqeE1 LYS 275 HE2 -0.09 -0.13 -0.26 -0.04 2.99 2.48 3iqeE1 LYS 275 HE3 -0.06 0.01 -0.20 -0.04 2.99 2.70 3iqeE1 ARG 276 H -0.00 -0.02 0.13 -0.55 8.46 8.01 3iqeE1 ARG 276 HA 0.00 0.28 0.63 -0.75 4.34 4.49 3iqeE1 ARG 276 HB2 0.01 -0.10 0.11 -0.04 1.90 1.88 3iqeE1 ARG 276 HB3 0.02 0.06 -0.07 -0.04 1.80 1.76 3iqeE1 ARG 276 HG2 -0.01 -0.01 -0.31 -0.04 1.67 1.30 3iqeE1 ARG 276 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.55 3iqeE1 ARG 276 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3iqeE1 ARG 276 HD3 0.00 0.07 -0.23 -0.04 3.22 3.02 3iqeE1 LYS 277 H 0.02 -0.05 0.16 -0.55 8.42 7.99 3iqeE1 LYS 277 HA 0.07 0.28 0.60 -0.75 4.32 4.52 3iqeE1 LYS 277 HB2 0.03 -0.05 0.20 -0.04 1.87 2.00 3iqeE1 LYS 277 HB3 0.06 -0.08 0.09 -0.04 1.79 1.81 3iqeE1 LYS 277 HG2 0.04 0.28 0.12 -0.04 1.46 1.85 3iqeE1 LYS 277 HG3 0.02 -0.05 0.11 -0.04 1.46 1.50 3iqeE1 LYS 277 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 3iqeE1 LYS 277 HD3 0.03 -0.06 0.05 -0.04 1.68 1.67 3iqeE1 LYS 277 HE2 0.02 0.01 0.04 -0.04 2.99 3.03 3iqeE1 LYS 277 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 3iqeE1 PHE 278 H 0.21 0.17 0.19 -0.55 8.34 8.35 3iqeE1 PHE 278 HA 0.00 0.11 0.27 -0.75 4.62 4.25 3iqeE1 PHE 278 HB2 0.01 0.00 0.16 -0.04 3.15 3.28 3iqeE1 PHE 278 HB3 0.01 -0.05 0.09 -0.04 3.06 3.06 3iqeE1 PHE 278 HD2 0.01 -0.01 -0.12 -0.04 7.28 7.12 3iqeE1 PHE 278 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 3iqeE1 PHE 278 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 3iqeE1 MET 279 H 0.14 -0.03 -0.41 -0.55 8.47 7.63 3iqeE1 MET 279 HA 0.02 0.16 0.45 -0.75 4.52 4.39 3iqeE1 MET 279 HB2 0.08 -0.03 -0.03 -0.04 2.15 2.12 3iqeE1 MET 279 HB3 0.07 0.01 0.07 -0.04 2.03 2.13 3iqeE1 MET 279 HG2 0.28 -0.09 -0.06 -0.04 2.63 2.73 3iqeE1 MET 279 HG3 0.11 -0.00 -0.01 -0.04 2.56 2.62 3iqeE1 MET 279 HE3 0.31 -0.00 -0.23 -0.04 2.10 2.14 3iqeE1 GLU 280 H 0.01 0.32 -0.28 -0.55 8.60 8.10 3iqeE1 GLU 280 HA -0.01 0.05 0.70 -0.75 4.29 4.28 3iqeE1 GLU 280 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 3iqeE1 GLU 280 HB3 0.01 -0.12 0.15 -0.04 1.99 1.99 3iqeE1 GLU 280 HG2 -0.02 0.03 -0.23 -0.04 2.34 2.07 3iqeE1 GLU 280 HG3 -0.01 0.29 -0.21 -0.04 2.34 2.36 3iqeE1 ASP 281 H -0.02 0.05 0.14 -0.55 8.40 8.02 3iqeE1 ASP 281 HA -0.05 0.16 0.55 -0.75 4.63 4.54 3iqeE1 ASP 281 HB2 -0.02 -0.08 0.09 -0.04 2.71 2.66 3iqeE1 ASP 281 HB3 -0.02 0.11 -0.03 -0.04 2.70 2.71 3iqeE1 PRO 282 HA -0.03 0.15 0.32 -0.51 4.44 4.37 3iqeE1 PRO 282 HB2 -0.03 -0.02 -0.16 -0.04 2.28 2.03 3iqeE1 PRO 282 HB3 -0.04 0.05 -0.12 -0.04 2.02 1.87 3iqeE1 PRO 282 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 3iqeE1 PRO 282 HG3 -0.04 0.03 -0.02 -0.04 2.03 1.96 3iqeE1 PRO 282 HD2 -0.04 0.04 0.18 -0.04 3.68 3.82 3iqeE1 PRO 282 HD3 -0.06 0.22 0.13 -0.04 3.65 3.90 3iqeE1 GLU 283 H -0.02 0.55 0.26 -0.55 8.60 8.85 3iqeE1 GLU 283 HA -0.01 0.19 0.62 -0.75 4.29 4.34 3iqeE1 GLU 283 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 3iqeE1 GLU 283 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 3iqeE1 GLU 283 HG2 -0.01 0.17 -0.82 -0.04 2.34 1.64 3iqeE1 GLU 283 HG3 -0.01 0.24 -0.23 -0.04 2.34 2.30