============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 17 1.040 -14.100 -14.933 1.789 -99.200 -91.000 TRP6 17 1.020 -14.255 -12.705 1.140 -99.200 -91.000 PHE 19 1.000 -15.555 -13.082 7.515 -99.200 -91.000 HIS 55 0.900 0.849 -18.216 18.035 -99.200 -91.000 PHE 61 1.000 -7.417 -28.531 15.163 -99.200 -91.000 PHE 65 1.000 -2.295 -24.892 13.342 -99.200 -91.000 PHE 75 1.000 -8.541 -33.097 11.024 -99.200 -91.000 TYR 79 0.840 -4.068 -27.567 3.531 -99.200 -91.000 PHE 96 1.000 -10.087 -8.787 7.764 -99.200 -91.000 TYR 108 0.840 -5.841 -23.273 1.239 -99.200 -91.000 PHE 113 1.000 -12.153 -15.445 6.127 -99.200 -91.000 HIS 120 0.900 -9.650 -4.814 16.281 -99.200 -91.000 PHE 124 1.000 -12.741 -5.244 6.311 -99.200 -91.000 PHE 127 1.000 -12.053 1.506 5.120 -99.200 -91.000 PHE 151 1.000 -16.905 -8.888 4.506 -99.200 -91.000 PHE 159 1.000 -19.974 -11.714 9.426 -99.200 -91.000 PHE 167 1.000 -27.846 -7.202 29.562 -99.200 -91.000 TYR 171 0.840 -27.813 -4.797 24.529 -99.200 -91.000 TYR 183 0.840 -22.245 -1.377 7.889 -99.200 -91.000 HIS 188 0.900 -28.347 -19.502 7.527 -99.200 -91.000 PHE 197 1.000 -28.114 -29.378 27.055 -99.200 -91.000 TYR 217 0.840 -30.282 -14.791 29.801 -99.200 -91.000 TYR 225 0.840 -32.786 -13.249 16.998 -99.200 -91.000 PHE 229 1.000 -30.691 -15.195 12.316 -99.200 -91.000 PHE 250 1.000 -18.454 -28.312 21.396 -99.200 -91.000 PHE 258 1.000 -26.154 -33.519 24.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iqxA1 SER 13 HA 0.05 0.16 0.11 -0.75 4.49 4.05 3iqxA1 SER 13 HB2 0.03 -0.07 -0.00 -0.04 3.95 3.87 3iqxA1 SER 13 HB3 0.02 -0.08 0.02 -0.04 3.93 3.85 3iqxA1 MET 14 H 0.05 0.33 0.15 -0.55 8.47 8.46 3iqxA1 MET 14 HA 0.02 0.14 0.97 -0.75 4.52 4.90 3iqxA1 MET 14 HB2 0.04 0.06 -0.07 -0.04 2.15 2.14 3iqxA1 MET 14 HB3 0.00 -0.08 0.07 -0.04 2.03 1.98 3iqxA1 MET 14 HG2 0.02 0.00 -0.34 -0.04 2.63 2.27 3iqxA1 MET 14 HG3 0.05 0.17 -0.22 -0.04 2.56 2.51 3iqxA1 MET 14 HE3 -0.09 0.18 -0.50 -0.04 2.10 1.66 3iqxA1 GLU 15 H 0.02 0.05 0.15 -0.55 8.60 8.29 3iqxA1 GLU 15 HA 0.03 0.10 0.38 -0.75 4.29 4.05 3iqxA1 GLU 15 HB2 0.03 -0.04 0.18 -0.04 2.09 2.22 3iqxA1 GLU 15 HB3 0.04 -0.05 -0.05 -0.04 1.99 1.89 3iqxA1 GLU 15 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 3iqxA1 GLU 15 HG3 0.02 0.06 0.07 -0.04 2.34 2.46 3iqxA1 PRO 16 HA 0.07 0.08 0.65 -0.51 4.44 4.74 3iqxA1 PRO 16 HB2 0.06 -0.05 0.36 -0.04 2.28 2.62 3iqxA1 PRO 16 HB3 0.06 0.09 0.23 -0.04 2.02 2.36 3iqxA1 PRO 16 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 3iqxA1 PRO 16 HG3 0.04 0.01 0.13 -0.04 2.03 2.17 3iqxA1 PRO 16 HD2 0.03 0.03 0.17 -0.04 3.68 3.87 3iqxA1 PRO 16 HD3 0.04 0.17 0.17 -0.04 3.65 3.99 3iqxA1 THR 17 H 0.06 0.42 -0.41 -0.55 8.28 7.80 3iqxA1 THR 17 HA 0.04 0.31 0.74 -0.75 4.39 4.73 3iqxA1 THR 17 HB 0.03 0.24 0.03 -0.04 4.32 4.58 3iqxA1 THR 17 HG23 0.03 0.02 -0.31 -0.04 1.22 0.92 3iqxA1 LEU 18 H 0.03 0.58 0.19 -0.55 8.37 8.62 3iqxA1 LEU 18 HA 0.07 0.13 0.60 -0.75 4.35 4.40 3iqxA1 LEU 18 HB2 0.03 0.12 -0.04 -0.04 1.64 1.70 3iqxA1 LEU 18 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 3iqxA1 LEU 18 HG 0.04 0.10 -0.09 -0.04 1.64 1.64 3iqxA1 LEU 18 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 3iqxA1 LEU 18 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 3iqxA1 GLN 19 H 0.04 0.19 -0.49 -0.55 8.47 7.67 3iqxA1 GLN 19 HA 0.03 0.09 0.36 -0.75 4.36 4.08 3iqxA1 GLN 19 HB2 0.03 0.13 0.10 -0.04 2.15 2.36 3iqxA1 GLN 19 HB3 0.03 0.00 0.00 -0.04 2.02 2.01 3iqxA1 GLN 19 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 3iqxA1 GLN 19 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.19 3iqxA1 GLN 19 HE21 0.02 0.06 0.01 -0.04 6.97 7.01 3iqxA1 GLN 19 HE22 0.02 -0.05 0.05 -0.04 7.69 7.67 3iqxA1 SER 20 H 0.07 0.17 -0.45 -0.55 8.46 7.70 3iqxA1 SER 20 HA 0.04 0.06 0.33 -0.75 4.49 4.16 3iqxA1 SER 20 HB2 0.14 0.05 -0.10 -0.04 3.95 4.00 3iqxA1 SER 20 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 3iqxA1 ILE 21 H 0.07 0.43 -0.24 -0.55 8.25 7.96 3iqxA1 ILE 21 HA 0.06 0.11 0.49 -0.75 4.18 4.09 3iqxA1 ILE 21 HB 0.03 0.07 0.01 -0.04 1.89 1.96 3iqxA1 ILE 21 HG12 0.07 -0.10 -0.07 -0.04 1.49 1.35 3iqxA1 ILE 21 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.12 3iqxA1 ILE 21 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 3iqxA1 ILE 21 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.68 3iqxA1 LEU 22 H 0.03 0.26 -0.17 -0.55 8.37 7.94 3iqxA1 LEU 22 HA 0.01 0.07 0.42 -0.75 4.35 4.10 3iqxA1 LEU 22 HB2 0.02 0.14 0.17 -0.04 1.64 1.92 3iqxA1 LEU 22 HB3 0.02 0.01 -0.01 -0.04 1.64 1.61 3iqxA1 LEU 22 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 3iqxA1 LEU 22 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 3iqxA1 LEU 22 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 3iqxA1 ASP 23 H 0.03 0.41 -0.18 -0.55 8.40 8.11 3iqxA1 ASP 23 HA 0.01 0.02 0.18 -0.75 4.63 4.09 3iqxA1 ASP 23 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 3iqxA1 ASP 23 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 3iqxA1 GLN 24 H 0.03 0.29 -0.46 -0.55 8.47 7.79 3iqxA1 GLN 24 HA 0.01 -0.03 0.41 -0.75 4.36 4.00 3iqxA1 GLN 24 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 3iqxA1 GLN 24 HB3 0.04 0.05 0.20 -0.04 2.02 2.27 3iqxA1 GLN 24 HG2 0.01 -0.07 0.07 -0.04 2.40 2.37 3iqxA1 GLN 24 HG3 0.01 -0.11 -0.07 -0.04 2.39 2.18 3iqxA1 GLN 24 HE21 0.02 0.21 0.07 -0.04 6.97 7.24 3iqxA1 GLN 24 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 3iqxA1 ARG 25 H 0.00 0.25 0.31 -0.55 8.46 8.47 3iqxA1 ARG 25 HA -0.00 0.15 0.08 -0.75 4.34 3.82 3iqxA1 ARG 25 HB2 -0.00 -0.05 0.22 -0.04 1.90 2.03 3iqxA1 ARG 25 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.76 3iqxA1 ARG 25 HG2 -0.00 -0.05 0.08 -0.04 1.67 1.66 3iqxA1 ARG 25 HG3 0.00 0.13 0.03 -0.04 1.67 1.80 3iqxA1 ARG 25 HD2 0.00 0.04 0.10 -0.04 3.22 3.32 3iqxA1 ARG 25 HD3 -0.00 -0.10 0.05 -0.04 3.22 3.14 3iqxA1 SER 26 H -0.01 -0.04 -0.24 -0.55 8.46 7.62 3iqxA1 SER 26 HA -0.04 -0.04 0.29 -0.75 4.49 3.95 3iqxA1 SER 26 HB2 -0.03 0.33 0.08 -0.04 3.95 4.28 3iqxA1 SER 26 HB3 -0.04 -0.13 0.09 -0.04 3.93 3.81 3iqxA1 LEU 27 H -0.02 0.36 -0.40 -0.55 8.37 7.76 3iqxA1 LEU 27 HA -0.07 -0.04 0.26 -0.75 4.35 3.75 3iqxA1 LEU 27 HB2 -0.01 0.15 0.04 -0.04 1.64 1.78 3iqxA1 LEU 27 HB3 -0.02 -0.14 -0.17 -0.04 1.64 1.26 3iqxA1 LEU 27 HG 0.00 0.09 0.00 -0.04 1.64 1.69 3iqxA1 LEU 27 HD13 0.00 -0.04 -0.10 -0.04 0.93 0.76 3iqxA1 LEU 27 HD23 -0.03 0.06 -0.44 -0.04 0.89 0.44 3iqxA1 ARG 28 H -0.14 0.43 0.43 -0.55 8.46 8.64 3iqxA1 ARG 28 HA -0.02 0.25 1.16 -0.75 4.34 4.98 3iqxA1 ARG 28 HB2 -0.20 0.12 0.10 -0.04 1.90 1.89 3iqxA1 ARG 28 HB3 -0.53 -0.05 0.24 -0.04 1.80 1.42 3iqxA1 ARG 28 HG2 -0.26 -0.08 0.05 -0.04 1.67 1.33 3iqxA1 ARG 28 HG3 0.04 -0.12 0.09 -0.04 1.67 1.63 3iqxA1 ARG 28 HD2 -0.03 0.26 0.23 -0.04 3.22 3.64 3iqxA1 ARG 28 HD3 -0.08 -0.11 0.10 -0.04 3.22 3.09 3iqxA1 TRP 29 H -0.12 0.80 0.46 -0.55 7.97 8.57 3iqxA1 TRP 29 HA 0.04 0.27 1.27 -0.75 4.62 5.45 3iqxA1 TRP 29 HB2 -0.45 0.03 0.24 -0.04 3.23 3.01 3iqxA1 TRP 29 HB3 -1.05 -0.10 -0.01 -0.04 3.23 2.03 3iqxA1 TRP 29 HD1 0.17 0.27 -0.26 -0.04 7.22 7.36 3iqxA1 TRP 29 HE1 0.14 0.06 -0.10 -0.04 10.20 10.25 3iqxA1 TRP 29 HE3 -0.47 0.01 -0.10 -0.04 7.59 7.00 3iqxA1 TRP 29 HZ2 0.12 0.04 -0.11 -0.04 7.44 7.45 3iqxA1 TRP 29 HZ3 0.18 0.03 -0.18 -0.04 7.13 7.13 3iqxA1 TRP 29 HH2 0.16 -0.05 -0.05 -0.04 7.19 7.21 3iqxA1 ILE 30 H 0.04 0.79 0.30 -0.55 8.25 8.83 3iqxA1 ILE 30 HA -0.17 0.23 1.11 -0.75 4.18 4.60 3iqxA1 ILE 30 HB -0.03 -0.08 0.10 -0.04 1.89 1.84 3iqxA1 ILE 30 HG12 -0.04 0.02 -0.25 -0.04 1.49 1.18 3iqxA1 ILE 30 HG13 -0.01 0.08 -0.20 -0.04 1.21 1.04 3iqxA1 ILE 30 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3iqxA1 ILE 30 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.66 3iqxA1 PHE 31 H -0.26 0.62 0.36 -0.55 8.34 8.50 3iqxA1 PHE 31 HA -0.02 0.10 0.93 -0.75 4.62 4.87 3iqxA1 PHE 31 HB2 -1.47 0.15 0.23 -0.04 3.15 2.02 3iqxA1 PHE 31 HB3 -0.34 -0.09 -0.08 -0.04 3.06 2.51 3iqxA1 PHE 31 HD2 -0.58 0.04 -0.04 -0.04 7.28 6.65 3iqxA1 PHE 31 HE2 -0.87 0.02 -0.09 -0.04 7.38 6.40 3iqxA1 PHE 31 HZ -0.94 0.00 -0.10 -0.04 7.32 6.25 3iqxA1 VAL 32 H 0.22 0.43 0.28 -0.55 8.24 8.61 3iqxA1 VAL 32 HA 0.14 0.24 1.06 -0.75 4.13 4.82 3iqxA1 VAL 32 HB 0.10 -0.05 0.20 -0.04 2.12 2.33 3iqxA1 VAL 32 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.87 3iqxA1 VAL 32 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 3iqxA1 GLY 33 H 0.16 0.70 0.43 -0.55 8.43 9.17 3iqxA1 GLY 33 HA2 0.12 0.13 0.97 -0.51 4.01 4.72 3iqxA1 GLY 33 HA3 0.16 0.05 0.26 -0.51 4.01 3.97 3iqxA1 GLY 34 H 0.04 0.20 0.28 -0.55 8.43 8.41 3iqxA1 GLY 34 HA2 0.00 0.09 0.43 -0.51 4.01 4.02 3iqxA1 GLY 34 HA3 0.02 0.22 0.68 -0.51 4.01 4.42 3iqxA1 LYS 35 H -0.00 0.24 0.19 -0.55 8.42 8.30 3iqxA1 LYS 35 HA 0.01 0.08 0.50 -0.75 4.32 4.15 3iqxA1 LYS 35 HB2 -0.01 0.06 0.21 -0.04 1.87 2.09 3iqxA1 LYS 35 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.74 3iqxA1 LYS 35 HG2 0.00 -0.16 0.17 -0.04 1.46 1.43 3iqxA1 LYS 35 HG3 -0.01 0.08 0.07 -0.04 1.46 1.56 3iqxA1 LYS 35 HD2 -0.01 0.05 -0.12 -0.04 1.69 1.56 3iqxA1 LYS 35 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.54 3iqxA1 LYS 35 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 3iqxA1 LYS 35 HE3 0.00 -0.03 0.05 -0.04 2.99 2.96 3iqxA1 GLY 36 H 0.00 0.14 0.20 -0.55 8.43 8.23 3iqxA1 GLY 36 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 3iqxA1 GLY 36 HA3 0.00 0.09 0.40 -0.51 4.01 3.99 3iqxA1 GLY 37 H 0.00 0.03 0.25 -0.55 8.43 8.17 3iqxA1 GLY 37 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.79 3iqxA1 GLY 37 HA3 -0.00 0.19 0.42 -0.51 4.01 4.10 3iqxA1 VAL 38 H 0.00 0.54 -0.13 -0.55 8.24 8.11 3iqxA1 VAL 38 HA 0.00 0.18 0.49 -0.75 4.13 4.05 3iqxA1 VAL 38 HB 0.00 -0.01 -0.06 -0.04 2.12 2.01 3iqxA1 VAL 38 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.92 3iqxA1 VAL 38 HG23 0.01 0.07 -0.27 -0.04 0.95 0.72 3iqxA1 GLY 39 H 0.01 -0.22 -0.24 -0.55 8.43 7.43 3iqxA1 GLY 39 HA2 -0.01 -0.00 0.08 -0.51 4.01 3.56 3iqxA1 GLY 39 HA3 0.01 0.35 0.75 -0.51 4.01 4.62 3iqxA1 LYS 40 H 0.02 -0.09 -0.02 -0.55 8.42 7.77 3iqxA1 LYS 40 HA 0.04 0.17 0.25 -0.75 4.32 4.03 3iqxA1 LYS 40 HB2 0.03 -0.19 0.12 -0.04 1.87 1.79 3iqxA1 LYS 40 HB3 0.05 0.14 -0.04 -0.04 1.79 1.90 3iqxA1 LYS 40 HG2 0.04 0.12 -0.28 -0.04 1.46 1.29 3iqxA1 LYS 40 HG3 0.02 -0.11 -0.11 -0.04 1.46 1.22 3iqxA1 LYS 40 HD2 0.05 0.16 -0.01 -0.04 1.69 1.85 3iqxA1 LYS 40 HD3 0.04 -0.00 -0.14 -0.04 1.68 1.54 3iqxA1 LYS 40 HE2 0.02 -0.15 -0.03 -0.04 2.99 2.79 3iqxA1 LYS 40 HE3 0.02 0.13 0.01 -0.04 2.99 3.12 3iqxA1 THR 41 H 0.01 0.02 -0.11 -0.55 8.28 7.65 3iqxA1 THR 41 HA 0.03 0.05 0.16 -0.75 4.39 3.87 3iqxA1 THR 41 HB -0.00 -0.01 0.00 -0.04 4.32 4.27 3iqxA1 THR 41 HG23 0.03 0.02 -0.25 -0.04 1.22 0.97 3iqxA1 THR 42 H -0.02 -0.00 -0.23 -0.55 8.28 7.47 3iqxA1 THR 42 HA -0.06 0.04 0.38 -0.75 4.39 3.99 3iqxA1 THR 42 HB -0.05 0.07 0.01 -0.04 4.32 4.31 3iqxA1 THR 42 HG23 -0.16 0.03 -0.30 -0.04 1.22 0.75 3iqxA1 THR 43 H 0.05 0.53 -0.18 -0.55 8.28 8.13 3iqxA1 THR 43 HA 0.13 0.06 0.55 -0.75 4.39 4.37 3iqxA1 THR 43 HB 0.06 -0.03 0.09 -0.04 4.32 4.40 3iqxA1 THR 43 HG23 0.06 -0.01 -0.23 -0.04 1.22 1.01 3iqxA1 SER 44 H 0.05 0.36 -0.02 -0.55 8.46 8.30 3iqxA1 SER 44 HA 0.03 0.04 0.32 -0.75 4.49 4.12 3iqxA1 SER 44 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 3iqxA1 SER 44 HB3 0.02 0.01 -0.12 -0.04 3.93 3.80 3iqxA1 CYS 45 H 0.03 0.51 -0.35 -0.55 8.50 8.15 3iqxA1 CYS 45 HA 0.09 -0.02 0.30 -0.75 4.58 4.19 3iqxA1 CYS 45 HB2 -0.02 0.13 0.10 -0.04 2.97 3.15 3iqxA1 CYS 45 HB3 -0.01 -0.01 -0.09 -0.04 2.97 2.81 3iqxA1 SER 46 H 0.06 0.52 0.05 -0.55 8.46 8.54 3iqxA1 SER 46 HA 0.08 -0.01 0.32 -0.75 4.49 4.12 3iqxA1 SER 46 HB2 0.13 0.01 0.15 -0.04 3.95 4.20 3iqxA1 SER 46 HB3 0.11 -0.06 0.04 -0.04 3.93 3.98 3iqxA1 LEU 47 H 0.05 1.05 -0.32 -0.55 8.37 8.60 3iqxA1 LEU 47 HA 0.02 -0.01 0.29 -0.75 4.35 3.90 3iqxA1 LEU 47 HB2 0.03 -0.06 -0.11 -0.04 1.64 1.46 3iqxA1 LEU 47 HB3 0.01 0.07 -0.03 -0.04 1.64 1.65 3iqxA1 LEU 47 HG 0.00 0.02 -0.26 -0.04 1.64 1.37 3iqxA1 LEU 47 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3iqxA1 LEU 47 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 3iqxA1 ALA 48 H 0.00 0.69 -0.01 -0.55 8.40 8.54 3iqxA1 ALA 48 HA -0.05 -0.00 0.38 -0.75 4.34 3.92 3iqxA1 ALA 48 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 3iqxA1 ILE 49 H -0.01 0.74 -0.08 -0.55 8.25 8.36 3iqxA1 ILE 49 HA -0.19 -0.07 0.28 -0.75 4.18 3.45 3iqxA1 ILE 49 HB 0.05 0.26 0.06 -0.04 1.89 2.22 3iqxA1 ILE 49 HG12 -0.01 -0.08 -0.09 -0.04 1.49 1.28 3iqxA1 ILE 49 HG13 0.09 0.16 -0.27 -0.04 1.21 1.16 3iqxA1 ILE 49 HG23 0.12 -0.02 -0.20 -0.04 0.93 0.78 3iqxA1 ILE 49 HD13 0.19 -0.01 -0.24 -0.04 0.88 0.77 3iqxA1 GLN 50 H 0.01 0.46 -0.45 -0.55 8.47 7.94 3iqxA1 GLN 50 HA 0.03 0.03 0.33 -0.75 4.36 3.98 3iqxA1 GLN 50 HB2 0.02 0.12 0.03 -0.04 2.15 2.28 3iqxA1 GLN 50 HB3 0.01 0.04 -0.07 -0.04 2.02 1.97 3iqxA1 GLN 50 HG2 0.02 -0.03 -0.10 -0.04 2.40 2.24 3iqxA1 GLN 50 HG3 0.02 -0.02 -0.05 -0.04 2.39 2.29 3iqxA1 GLN 50 HE21 0.03 -0.07 -0.29 -0.04 6.97 6.60 3iqxA1 GLN 50 HE22 0.01 0.12 -0.20 -0.04 7.69 7.59 3iqxA1 LEU 51 H -0.01 0.53 -0.05 -0.55 8.37 8.30 3iqxA1 LEU 51 HA 0.00 0.09 0.44 -0.75 4.35 4.13 3iqxA1 LEU 51 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 3iqxA1 LEU 51 HB3 -0.01 -0.03 -0.20 -0.04 1.64 1.36 3iqxA1 LEU 51 HG -0.00 -0.02 -0.08 -0.04 1.64 1.49 3iqxA1 LEU 51 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.65 3iqxA1 LEU 51 HD23 0.00 0.03 -0.12 -0.04 0.89 0.75 3iqxA1 ALA 52 H -0.05 0.90 -0.14 -0.55 8.40 8.56 3iqxA1 ALA 52 HA -0.03 -0.05 0.17 -0.75 4.34 3.68 3iqxA1 ALA 52 HB3 -0.13 0.03 -0.03 -0.04 1.41 1.24 3iqxA1 LYS 53 H 0.00 0.24 -1.11 -0.55 8.42 7.00 3iqxA1 LYS 53 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 3iqxA1 LYS 53 HB2 0.05 -0.06 0.05 -0.04 1.87 1.87 3iqxA1 LYS 53 HB3 0.03 0.31 0.09 -0.04 1.79 2.17 3iqxA1 LYS 53 HG2 0.03 0.01 -0.15 -0.04 1.46 1.30 3iqxA1 LYS 53 HG3 0.04 -0.05 0.12 -0.04 1.46 1.52 3iqxA1 LYS 53 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3iqxA1 LYS 53 HD3 0.04 -0.08 -0.00 -0.04 1.68 1.60 3iqxA1 LYS 53 HE2 0.07 0.01 -0.00 -0.04 2.99 3.03 3iqxA1 LYS 53 HE3 0.05 0.06 -0.02 -0.04 2.99 3.04 3iqxA1 VAL 54 H 0.01 0.67 -0.26 -0.55 8.24 8.11 3iqxA1 VAL 54 HA 0.02 0.13 0.87 -0.75 4.13 4.39 3iqxA1 VAL 54 HB 0.01 -0.07 0.15 -0.04 2.12 2.17 3iqxA1 VAL 54 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 3iqxA1 VAL 54 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 3iqxA1 ARG 55 H 0.01 0.34 -0.12 -0.55 8.46 8.14 3iqxA1 ARG 55 HA 0.01 0.11 0.38 -0.75 4.34 4.09 3iqxA1 ARG 55 HB2 0.01 -0.06 -0.25 -0.04 1.90 1.57 3iqxA1 ARG 55 HB3 0.02 -0.12 0.12 -0.04 1.80 1.77 3iqxA1 ARG 55 HG2 0.01 0.06 -0.66 -0.04 1.67 1.04 3iqxA1 ARG 55 HG3 0.00 -0.10 -0.19 -0.04 1.67 1.34 3iqxA1 ARG 55 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 3iqxA1 ARG 55 HD3 0.01 -0.06 0.19 -0.04 3.22 3.32 3iqxA1 ARG 56 H 0.02 0.16 0.15 -0.55 8.46 8.25 3iqxA1 ARG 56 HA 0.03 0.10 0.50 -0.75 4.34 4.21 3iqxA1 ARG 56 HB2 0.02 0.01 0.13 -0.04 1.90 2.01 3iqxA1 ARG 56 HB3 0.03 -0.00 0.11 -0.04 1.80 1.90 3iqxA1 ARG 56 HG2 0.03 -0.00 0.02 -0.04 1.67 1.68 3iqxA1 ARG 56 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 3iqxA1 ARG 56 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 3iqxA1 ARG 56 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 3iqxA1 SER 57 H 0.05 0.18 0.10 -0.55 8.46 8.25 3iqxA1 SER 57 HA 0.09 0.30 0.63 -0.75 4.49 4.76 3iqxA1 SER 57 HB2 0.35 -0.03 0.03 -0.04 3.95 4.26 3iqxA1 SER 57 HB3 0.18 0.17 -0.05 -0.04 3.93 4.18 3iqxA1 VAL 58 H 0.10 0.37 0.28 -0.55 8.24 8.43 3iqxA1 VAL 58 HA 0.02 0.31 1.13 -0.75 4.13 4.84 3iqxA1 VAL 58 HB -0.08 -0.12 0.02 -0.04 2.12 1.90 3iqxA1 VAL 58 HG13 -0.07 0.03 -0.15 -0.04 0.97 0.74 3iqxA1 VAL 58 HG23 -0.01 0.02 -0.42 -0.04 0.95 0.50 3iqxA1 LEU 59 H -0.13 0.70 0.39 -0.55 8.37 8.78 3iqxA1 LEU 59 HA -0.32 0.25 1.15 -0.75 4.35 4.67 3iqxA1 LEU 59 HB2 -1.23 -0.06 -0.06 -0.04 1.64 0.25 3iqxA1 LEU 59 HB3 -0.40 0.09 0.08 -0.04 1.64 1.37 3iqxA1 LEU 59 HG -0.42 -0.04 -0.58 -0.04 1.64 0.56 3iqxA1 LEU 59 HD13 -0.44 0.00 -0.16 -0.04 0.93 0.29 3iqxA1 LEU 59 HD23 -0.41 0.00 -0.13 -0.04 0.89 0.31 3iqxA1 LEU 60 H -0.27 0.92 0.55 -0.55 8.37 9.02 3iqxA1 LEU 60 HA -0.21 0.22 0.83 -0.75 4.35 4.43 3iqxA1 LEU 60 HB2 -0.18 0.04 0.04 -0.04 1.64 1.49 3iqxA1 LEU 60 HB3 -0.26 -0.10 0.27 -0.04 1.64 1.51 3iqxA1 LEU 60 HG -0.11 -0.07 -0.18 -0.04 1.64 1.24 3iqxA1 LEU 60 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.68 3iqxA1 LEU 60 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.64 3iqxA1 LEU 61 H -0.27 0.68 0.35 -0.55 8.37 8.59 3iqxA1 LEU 61 HA -0.23 0.27 1.24 -0.75 4.35 4.88 3iqxA1 LEU 61 HB2 -0.40 0.01 -0.28 -0.04 1.64 0.93 3iqxA1 LEU 61 HB3 -0.57 0.01 0.04 -0.04 1.64 1.07 3iqxA1 LEU 61 HG -0.21 0.02 -0.11 -0.04 1.64 1.30 3iqxA1 LEU 61 HD13 -0.26 -0.00 -0.15 -0.04 0.93 0.48 3iqxA1 LEU 61 HD23 -0.13 0.06 -0.73 -0.04 0.89 0.04 3iqxA1 SER 62 H -0.13 0.66 0.43 -0.55 8.46 8.87 3iqxA1 SER 62 HA -0.04 0.12 1.02 -0.75 4.49 4.83 3iqxA1 SER 62 HB2 -0.02 -0.11 0.02 -0.04 3.95 3.80 3iqxA1 SER 62 HB3 -0.04 0.05 0.13 -0.04 3.93 4.04 3iqxA1 THR 63 H -0.05 0.10 0.34 -0.55 8.28 8.12 3iqxA1 THR 63 HA -0.14 0.38 1.01 -0.75 4.39 4.89 3iqxA1 THR 63 HB -0.12 -0.22 0.18 -0.04 4.32 4.12 3iqxA1 THR 63 HG23 -0.26 -0.01 0.03 -0.04 1.22 0.93 3iqxA1 ASP 64 H -0.05 -0.09 0.08 -0.55 8.40 7.80 3iqxA1 ASP 64 HA -0.09 0.01 0.31 -0.75 4.63 4.11 3iqxA1 ASP 64 HB2 -0.03 0.02 0.02 -0.04 2.71 2.67 3iqxA1 ASP 64 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 3iqxA1 PRO 65 HA -0.10 0.20 0.58 -0.51 4.44 4.62 3iqxA1 PRO 65 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.24 3iqxA1 PRO 65 HB3 -0.08 0.06 0.18 -0.04 2.02 2.14 3iqxA1 PRO 65 HG2 -0.10 -0.04 0.07 -0.04 2.03 1.92 3iqxA1 PRO 65 HG3 -0.15 0.04 0.11 -0.04 2.03 1.99 3iqxA1 PRO 65 HD2 -0.15 -0.10 0.27 -0.04 3.68 3.66 3iqxA1 PRO 65 HD3 -0.19 0.17 0.20 -0.04 3.65 3.79 3iqxA1 ALA 66 H -0.05 -0.31 -1.23 -0.55 8.40 6.26 3iqxA1 ALA 66 HA -0.04 0.33 0.93 -0.75 4.34 4.81 3iqxA1 ALA 66 HB3 0.00 -0.06 -0.00 -0.04 1.41 1.31 3iqxA1 HIS 67 H 0.10 0.15 0.04 -0.55 8.41 8.15 3iqxA1 HIS 67 HA 0.03 0.26 0.54 -0.75 4.63 4.71 3iqxA1 HIS 67 HB2 0.00 0.03 0.06 -0.04 3.26 3.32 3iqxA1 HIS 67 HB3 0.02 -0.05 0.15 -0.04 3.20 3.27 3iqxA1 HIS 67 HD2 -0.00 0.00 -0.00 -0.04 6.97 6.92 3iqxA1 HIS 67 HE1 0.03 0.23 0.11 -0.04 7.75 8.08 3iqxA1 ASN 68 H 0.08 0.19 -0.34 -0.55 8.53 7.92 3iqxA1 ASN 68 HA 0.07 0.12 0.24 -0.75 4.76 4.43 3iqxA1 ASN 68 HB2 0.04 0.01 -0.03 -0.04 2.88 2.85 3iqxA1 ASN 68 HB3 0.03 0.04 0.01 -0.04 2.79 2.84 3iqxA1 ASN 68 HD21 0.02 0.07 -0.06 -0.04 7.03 7.01 3iqxA1 ASN 68 HD22 0.02 0.03 -0.06 -0.04 7.74 7.70 3iqxA1 LEU 69 H 0.13 0.15 -0.21 -0.55 8.37 7.89 3iqxA1 LEU 69 HA 0.19 0.10 0.42 -0.75 4.35 4.32 3iqxA1 LEU 69 HB2 0.20 -0.03 -0.04 -0.04 1.64 1.73 3iqxA1 LEU 69 HB3 0.18 0.12 -0.17 -0.04 1.64 1.73 3iqxA1 LEU 69 HG 0.03 -0.09 -0.07 -0.04 1.64 1.46 3iqxA1 LEU 69 HD13 -0.16 0.03 -0.19 -0.04 0.93 0.57 3iqxA1 LEU 69 HD23 0.09 0.00 -0.12 -0.04 0.89 0.82 3iqxA1 SER 70 H 0.30 0.13 -0.21 -0.55 8.46 8.13 3iqxA1 SER 70 HA -0.06 0.29 0.31 -0.75 4.49 4.28 3iqxA1 SER 70 HB2 -0.12 -0.03 -0.05 -0.04 3.95 3.71 3iqxA1 SER 70 HB3 -0.22 0.20 0.08 -0.04 3.93 3.94 3iqxA1 ASP 71 H 0.05 0.24 -0.20 -0.55 8.40 7.95 3iqxA1 ASP 71 HA -0.02 0.03 0.33 -0.75 4.63 4.21 3iqxA1 ASP 71 HB2 0.02 0.01 0.03 -0.04 2.71 2.72 3iqxA1 ASP 71 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 3iqxA1 ALA 72 H 0.07 0.48 -0.34 -0.55 8.40 8.06 3iqxA1 ALA 72 HA -0.06 0.02 0.50 -0.75 4.34 4.04 3iqxA1 ALA 72 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 3iqxA1 PHE 73 H 0.24 0.53 -0.18 -0.55 8.34 8.37 3iqxA1 PHE 73 HA 0.05 0.04 0.87 -0.75 4.62 4.82 3iqxA1 PHE 73 HB2 0.23 0.12 -0.04 -0.04 3.15 3.42 3iqxA1 PHE 73 HB3 0.10 -0.01 -0.05 -0.04 3.06 3.06 3iqxA1 PHE 73 HD2 0.17 -0.01 -0.07 -0.04 7.28 7.32 3iqxA1 PHE 73 HE2 0.19 -0.01 -0.11 -0.04 7.38 7.41 3iqxA1 PHE 73 HZ -0.00 0.03 -0.14 -0.04 7.32 7.16 3iqxA1 SER 74 H 0.03 0.21 -0.36 -0.55 8.46 7.80 3iqxA1 SER 74 HA -0.03 -0.04 0.31 -0.75 4.49 3.97 3iqxA1 SER 74 HB2 0.02 0.15 0.18 -0.04 3.95 4.25 3iqxA1 SER 74 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 3iqxA1 GLN 75 H -0.16 0.32 -0.08 -0.55 8.47 8.00 3iqxA1 GLN 75 HA -0.21 0.01 0.56 -0.75 4.36 3.97 3iqxA1 GLN 75 HB2 -0.12 0.29 -0.31 -0.04 2.15 1.97 3iqxA1 GLN 75 HB3 -0.44 -0.10 -0.25 -0.04 2.02 1.19 3iqxA1 GLN 75 HG2 -0.92 0.07 -0.28 -0.04 2.40 1.24 3iqxA1 GLN 75 HG3 -0.27 -0.03 0.03 -0.04 2.39 2.08 3iqxA1 GLN 75 HE21 0.05 -0.55 0.25 -0.04 6.97 6.67 3iqxA1 GLN 75 HE22 0.06 0.15 0.04 -0.04 7.69 7.90 3iqxA1 LYS 76 H -0.24 0.14 0.09 -0.55 8.42 7.85 3iqxA1 LYS 76 HA -0.24 -0.03 0.37 -0.75 4.32 3.67 3iqxA1 LYS 76 HB2 -0.13 -0.01 0.16 -0.04 1.87 1.85 3iqxA1 LYS 76 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.70 3iqxA1 LYS 76 HG2 -0.13 -0.03 0.03 -0.04 1.46 1.28 3iqxA1 LYS 76 HG3 -0.07 0.01 0.02 -0.04 1.46 1.37 3iqxA1 LYS 76 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3iqxA1 LYS 76 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 3iqxA1 LYS 76 HE2 0.04 0.08 -0.05 -0.04 2.99 3.02 3iqxA1 LYS 76 HE3 -0.15 -0.08 0.10 -0.04 2.99 2.82 3iqxA1 PHE 77 H -0.03 0.12 0.27 -0.55 8.34 8.16 3iqxA1 PHE 77 HA 0.00 0.28 0.92 -0.75 4.62 5.07 3iqxA1 PHE 77 HB2 0.04 -0.17 0.00 -0.04 3.15 2.98 3iqxA1 PHE 77 HB3 0.01 0.05 -0.07 -0.04 3.06 3.00 3iqxA1 PHE 77 HD2 0.01 -0.11 -0.10 -0.04 7.28 7.03 3iqxA1 PHE 77 HE2 0.00 0.03 -0.28 -0.04 7.38 7.09 3iqxA1 PHE 77 HZ -0.29 -0.03 -0.14 -0.04 7.32 6.83 3iqxA1 GLY 78 H 0.19 0.37 0.22 -0.55 8.43 8.66 3iqxA1 GLY 78 HA2 0.11 0.25 0.98 -0.51 4.01 4.85 3iqxA1 GLY 78 HA3 0.08 -0.01 0.33 -0.51 4.01 3.90 3iqxA1 LYS 79 H 0.02 0.15 0.19 -0.55 8.42 8.22 3iqxA1 LYS 79 HA -0.03 0.09 0.31 -0.75 4.32 3.94 3iqxA1 LYS 79 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 3iqxA1 LYS 79 HB3 -0.03 0.00 0.15 -0.04 1.79 1.88 3iqxA1 LYS 79 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 3iqxA1 LYS 79 HG3 0.01 -0.08 0.16 -0.04 1.46 1.51 3iqxA1 LYS 79 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 3iqxA1 LYS 79 HD3 0.00 0.02 -0.32 -0.04 1.68 1.34 3iqxA1 LYS 79 HE2 -0.00 0.00 -0.11 -0.04 2.99 2.84 3iqxA1 LYS 79 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3iqxA1 GLU 80 H 0.02 -0.11 -0.75 -0.55 8.60 7.22 3iqxA1 GLU 80 HA -0.00 0.15 0.90 -0.75 4.29 4.59 3iqxA1 GLU 80 HB2 0.02 -0.10 -0.00 -0.04 2.09 1.96 3iqxA1 GLU 80 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 3iqxA1 GLU 80 HG2 0.03 0.12 -0.02 -0.04 2.34 2.42 3iqxA1 GLU 80 HG3 0.01 -0.02 0.10 -0.04 2.34 2.39 3iqxA1 ALA 81 H -0.01 0.09 0.05 -0.55 8.40 7.98 3iqxA1 ALA 81 HA -0.07 0.10 0.31 -0.75 4.34 3.93 3iqxA1 ALA 81 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.32 3iqxA1 ARG 82 H 0.08 0.19 0.21 -0.55 8.46 8.39 3iqxA1 ARG 82 HA 0.25 0.00 0.09 -0.75 4.34 3.92 3iqxA1 ARG 82 HB2 0.13 -0.07 0.18 -0.04 1.90 2.11 3iqxA1 ARG 82 HB3 0.11 0.18 0.38 -0.04 1.80 2.43 3iqxA1 ARG 82 HG2 0.16 0.06 -0.19 -0.04 1.67 1.65 3iqxA1 ARG 82 HG3 0.29 0.02 -0.06 -0.04 1.67 1.87 3iqxA1 ARG 82 HD2 0.18 0.06 0.05 -0.04 3.22 3.47 3iqxA1 ARG 82 HD3 0.10 -0.04 0.02 -0.04 3.22 3.27 3iqxA1 LEU 83 H 0.13 0.10 0.12 -0.55 8.37 8.18 3iqxA1 LEU 83 HA -0.46 0.15 0.31 -0.75 4.35 3.60 3iqxA1 LEU 83 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 3iqxA1 LEU 83 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.49 3iqxA1 LEU 83 HG -0.20 0.05 -0.13 -0.04 1.64 1.32 3iqxA1 LEU 83 HD13 -0.59 0.01 -0.32 -0.04 0.93 -0.02 3iqxA1 LEU 83 HD23 -0.04 -0.05 0.10 -0.04 0.89 0.86 3iqxA1 VAL 84 H -0.20 0.59 0.33 -0.55 8.24 8.41 3iqxA1 VAL 84 HA 0.04 0.05 0.72 -0.75 4.13 4.19 3iqxA1 VAL 84 HB 0.03 -0.07 0.06 -0.04 2.12 2.10 3iqxA1 VAL 84 HG13 -0.41 0.03 -0.12 -0.04 0.97 0.43 3iqxA1 VAL 84 HG23 -0.36 0.10 -0.11 -0.04 0.95 0.54 3iqxA1 GLU 85 H 0.03 0.14 0.13 -0.55 8.60 8.37 3iqxA1 GLU 85 HA -0.01 0.01 0.44 -0.75 4.29 3.98 3iqxA1 GLU 85 HB2 0.02 0.02 0.19 -0.04 2.09 2.27 3iqxA1 GLU 85 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.92 3iqxA1 GLU 85 HG2 -0.01 0.04 0.10 -0.04 2.34 2.43 3iqxA1 GLU 85 HG3 -0.02 0.01 0.08 -0.04 2.34 2.36 3iqxA1 GLY 86 H -0.08 0.15 0.25 -0.55 8.43 8.20 3iqxA1 GLY 86 HA2 -0.19 -0.03 0.36 -0.51 4.01 3.64 3iqxA1 GLY 86 HA3 -0.36 0.09 0.69 -0.51 4.01 3.93 3iqxA1 PHE 87 H -0.01 0.46 0.12 -0.55 8.34 8.35 3iqxA1 PHE 87 HA -0.04 0.18 0.70 -0.75 4.62 4.72 3iqxA1 PHE 87 HB2 -0.13 0.10 0.06 -0.04 3.15 3.13 3iqxA1 PHE 87 HB3 -0.08 -0.18 0.21 -0.04 3.06 2.96 3iqxA1 PHE 87 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.03 3iqxA1 PHE 87 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.36 3iqxA1 PHE 87 HZ 0.19 -0.05 -0.07 -0.04 7.32 7.35 3iqxA1 ASP 88 H 0.10 0.22 0.22 -0.55 8.40 8.39 3iqxA1 ASP 88 HA -0.03 0.17 0.84 -0.75 4.63 4.86 3iqxA1 ASP 88 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 3iqxA1 ASP 88 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 3iqxA1 ASN 89 H -0.00 -0.09 0.11 -0.55 8.53 8.01 3iqxA1 ASN 89 HA -0.01 0.30 0.61 -0.75 4.76 4.91 3iqxA1 ASN 89 HB2 0.04 -0.12 0.04 -0.04 2.88 2.79 3iqxA1 ASN 89 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 3iqxA1 ASN 89 HD21 0.02 0.18 0.04 -0.04 7.03 7.23 3iqxA1 ASN 89 HD22 0.03 -0.05 0.08 -0.04 7.74 7.76 3iqxA1 LEU 90 H -0.21 -0.03 0.13 -0.55 8.37 7.71 3iqxA1 LEU 90 HA -0.14 0.18 0.73 -0.75 4.35 4.37 3iqxA1 LEU 90 HB2 -0.34 0.08 -0.05 -0.04 1.64 1.29 3iqxA1 LEU 90 HB3 -0.51 -0.09 0.12 -0.04 1.64 1.11 3iqxA1 LEU 90 HG -0.40 -0.06 -0.39 -0.04 1.64 0.74 3iqxA1 LEU 90 HD13 -0.21 0.06 -0.08 -0.04 0.93 0.65 3iqxA1 LEU 90 HD23 -0.75 0.00 -0.17 -0.04 0.89 -0.06 3iqxA1 TYR 91 H -0.06 0.87 0.49 -0.55 8.29 9.04 3iqxA1 TYR 91 HA -0.17 0.28 1.20 -0.75 4.56 5.11 3iqxA1 TYR 91 HB2 -0.35 0.03 0.06 -0.04 3.06 2.75 3iqxA1 TYR 91 HB3 -0.24 -0.08 -0.02 -0.04 2.98 2.59 3iqxA1 TYR 91 HD2 0.06 -0.02 -0.34 -0.04 7.15 6.81 3iqxA1 TYR 91 HE2 0.09 0.01 -0.17 -0.04 6.85 6.74 3iqxA1 ALA 92 H -0.22 0.46 0.32 -0.55 8.40 8.40 3iqxA1 ALA 92 HA -0.35 0.36 1.21 -0.75 4.34 4.81 3iqxA1 ALA 92 HB3 -0.79 -0.02 -0.07 -0.04 1.41 0.48 3iqxA1 MET 93 H -0.30 0.67 0.44 -0.55 8.47 8.73 3iqxA1 MET 93 HA -0.18 0.10 0.60 -0.75 4.52 4.29 3iqxA1 MET 93 HB2 -0.08 0.27 -0.10 -0.04 2.15 2.20 3iqxA1 MET 93 HB3 -0.14 -0.07 -0.35 -0.04 2.03 1.43 3iqxA1 MET 93 HG2 -0.23 -0.02 -0.09 -0.04 2.63 2.26 3iqxA1 MET 93 HG3 -0.15 -0.06 -0.35 -0.04 2.56 1.96 3iqxA1 MET 93 HE3 -0.06 -0.02 -0.44 -0.04 2.10 1.54 3iqxA1 GLU 94 H -0.01 0.54 -0.03 -0.55 8.60 8.56 3iqxA1 GLU 94 HA -0.07 0.18 1.04 -0.75 4.29 4.70 3iqxA1 GLU 94 HB2 0.12 0.04 -0.05 -0.04 2.09 2.16 3iqxA1 GLU 94 HB3 0.02 0.15 -0.06 -0.04 1.99 2.05 3iqxA1 GLU 94 HG2 0.04 -0.05 -0.10 -0.04 2.34 2.19 3iqxA1 GLU 94 HG3 0.02 -0.03 -0.43 -0.04 2.34 1.87 3iqxA1 ILE 95 H -0.09 0.57 0.25 -0.55 8.25 8.43 3iqxA1 ILE 95 HA -0.07 0.14 0.82 -0.75 4.18 4.31 3iqxA1 ILE 95 HB -0.08 -0.11 0.09 -0.04 1.89 1.75 3iqxA1 ILE 95 HG12 -0.13 0.11 -0.05 -0.04 1.49 1.39 3iqxA1 ILE 95 HG13 -0.14 -0.05 -0.45 -0.04 1.21 0.52 3iqxA1 ILE 95 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 3iqxA1 ILE 95 HD13 -0.12 0.00 -0.14 -0.04 0.88 0.58 3iqxA1 ASP 96 H -0.08 0.21 0.07 -0.55 8.40 8.05 3iqxA1 ASP 96 HA -0.13 0.20 0.52 -0.75 4.63 4.47 3iqxA1 ASP 96 HB2 -0.07 -0.05 0.06 -0.04 2.71 2.61 3iqxA1 ASP 96 HB3 -0.09 0.04 0.12 -0.04 2.70 2.73 3iqxA1 PRO 97 HA -0.09 0.09 0.10 -0.51 4.44 4.03 3iqxA1 PRO 97 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.19 3iqxA1 PRO 97 HB3 -0.06 0.02 0.06 -0.04 2.02 1.99 3iqxA1 PRO 97 HG2 -0.09 0.02 0.02 -0.04 2.03 1.93 3iqxA1 PRO 97 HG3 -0.18 0.03 0.04 -0.04 2.03 1.88 3iqxA1 PRO 97 HD2 -0.16 0.17 0.17 -0.04 3.68 3.82 3iqxA1 PRO 97 HD3 -0.24 0.14 0.05 -0.04 3.65 3.55 3iqxA1 ALA 128 HA 0.02 -0.04 0.23 -0.75 4.34 3.80 3iqxA1 ALA 128 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 3iqxA1 ILE 129 H 0.03 0.15 0.16 -0.55 8.25 8.03 3iqxA1 ILE 129 HA 0.02 0.19 0.58 -0.75 4.18 4.21 3iqxA1 ILE 129 HB 0.05 -0.05 -0.01 -0.04 1.89 1.84 3iqxA1 ILE 129 HG12 0.01 0.00 -0.07 -0.04 1.49 1.39 3iqxA1 ILE 129 HG13 0.01 -0.02 0.07 -0.04 1.21 1.22 3iqxA1 ILE 129 HG23 0.05 -0.10 0.02 -0.04 0.93 0.85 3iqxA1 ILE 129 HD13 0.01 -0.17 -0.29 -0.04 0.88 0.39 3iqxA1 PRO 130 HA 0.02 0.30 0.97 -0.51 4.44 5.21 3iqxA1 PRO 130 HB2 0.01 0.07 0.10 -0.04 2.28 2.42 3iqxA1 PRO 130 HB3 0.01 0.11 0.04 -0.04 2.02 2.14 3iqxA1 PRO 130 HG2 0.02 -0.31 0.28 -0.04 2.03 1.98 3iqxA1 PRO 130 HG3 0.01 0.19 0.12 -0.04 2.03 2.30 3iqxA1 PRO 130 HD2 0.05 0.04 0.16 -0.04 3.68 3.89 3iqxA1 PRO 130 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 3iqxA1 GLY 131 H 0.03 0.22 0.17 -0.55 8.43 8.31 3iqxA1 GLY 131 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 3iqxA1 GLY 131 HA3 0.04 0.12 0.31 -0.51 4.01 3.97 3iqxA1 ILE 132 H 0.10 -0.02 -0.75 -0.55 8.25 7.02 3iqxA1 ILE 132 HA 0.29 0.09 0.28 -0.75 4.18 4.09 3iqxA1 ILE 132 HB 0.25 0.08 -0.01 -0.04 1.89 2.17 3iqxA1 ILE 132 HG12 0.07 -0.20 0.04 -0.04 1.49 1.36 3iqxA1 ILE 132 HG13 0.13 0.00 -0.37 -0.04 1.21 0.94 3iqxA1 ILE 132 HG23 0.08 0.01 -0.16 -0.04 0.93 0.81 3iqxA1 ILE 132 HD13 0.06 0.01 -0.06 -0.04 0.88 0.86 3iqxA1 ASP 133 H 0.05 0.21 0.02 -0.55 8.40 8.14 3iqxA1 ASP 133 HA 0.03 0.02 0.35 -0.75 4.63 4.28 3iqxA1 ASP 133 HB2 0.02 0.01 -3.97 -0.04 2.71 -1.27 3iqxA1 ASP 133 HB3 0.02 0.05 -0.08 -0.04 2.70 2.64 3iqxA1 GLU 134 H 0.01 0.00 -0.54 -0.55 8.60 7.52 3iqxA1 GLU 134 HA -0.01 -0.01 0.17 -0.75 4.29 3.69 3iqxA1 GLU 134 HB2 -0.04 -0.00 -0.04 -0.04 2.09 1.97 3iqxA1 GLU 134 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 3iqxA1 GLU 134 HG2 0.01 0.00 -0.19 -0.04 2.34 2.12 3iqxA1 GLU 134 HG3 -0.01 0.53 0.35 -0.04 2.34 3.16 3iqxA1 ALA 135 H -0.11 0.53 0.06 -0.55 8.40 8.33 3iqxA1 ALA 135 HA -0.21 -0.05 0.43 -0.75 4.34 3.76 3iqxA1 ALA 135 HB3 -0.41 0.02 0.04 -0.04 1.41 1.02 3iqxA1 MET 136 H -0.09 0.58 -0.15 -0.55 8.47 8.27 3iqxA1 MET 136 HA -0.02 0.00 0.34 -0.75 4.52 4.09 3iqxA1 MET 136 HB2 0.02 0.19 0.16 -0.04 2.15 2.47 3iqxA1 MET 136 HB3 0.01 -0.02 0.07 -0.04 2.03 2.06 3iqxA1 MET 136 HG2 0.06 -0.04 -0.05 -0.04 2.63 2.56 3iqxA1 MET 136 HG3 0.04 -0.03 -0.04 -0.04 2.56 2.48 3iqxA1 MET 136 HE3 0.03 -0.00 0.18 -0.04 2.10 2.26 3iqxA1 SER 137 H -0.01 0.44 -0.25 -0.55 8.46 8.09 3iqxA1 SER 137 HA 0.00 -0.03 0.29 -0.75 4.49 4.00 3iqxA1 SER 137 HB2 -0.03 -0.12 0.17 -0.04 3.95 3.93 3iqxA1 SER 137 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 3iqxA1 PHE 138 H 0.02 0.32 0.04 -0.55 8.34 8.17 3iqxA1 PHE 138 HA -0.15 -0.07 0.39 -0.75 4.62 4.04 3iqxA1 PHE 138 HB2 -0.36 -0.02 0.14 -0.04 3.15 2.88 3iqxA1 PHE 138 HB3 -0.63 0.08 0.16 -0.04 3.06 2.62 3iqxA1 PHE 138 HD2 -0.34 -0.03 -0.16 -0.04 7.28 6.71 3iqxA1 PHE 138 HE2 -0.19 -0.02 -0.09 -0.04 7.38 7.03 3iqxA1 PHE 138 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 3iqxA1 ALA 139 H 0.05 0.73 -0.06 -0.55 8.40 8.57 3iqxA1 ALA 139 HA 0.22 -0.05 0.38 -0.75 4.34 4.14 3iqxA1 ALA 139 HB3 0.10 0.05 0.10 -0.04 1.41 1.62 3iqxA1 GLU 140 H 0.07 0.61 -0.12 -0.55 8.60 8.62 3iqxA1 GLU 140 HA 0.08 -0.06 0.31 -0.75 4.29 3.86 3iqxA1 GLU 140 HB2 0.04 0.26 0.18 -0.04 2.09 2.53 3iqxA1 GLU 140 HB3 0.04 -0.09 -0.02 -0.04 1.99 1.87 3iqxA1 GLU 140 HG2 0.05 0.03 0.01 -0.04 2.34 2.40 3iqxA1 GLU 140 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 3iqxA1 VAL 141 H 0.06 0.47 -0.08 -0.55 8.24 8.14 3iqxA1 VAL 141 HA 0.02 -0.03 0.44 -0.75 4.13 3.80 3iqxA1 VAL 141 HB 0.03 0.10 0.16 -0.04 2.12 2.37 3iqxA1 VAL 141 HG13 -0.06 -0.03 -0.26 -0.04 0.97 0.59 3iqxA1 VAL 141 HG23 -0.11 0.01 -0.01 -0.04 0.95 0.81 3iqxA1 LEU 142 H 0.16 0.49 -0.04 -0.55 8.37 8.44 3iqxA1 LEU 142 HA 0.07 -0.01 0.26 -0.75 4.35 3.91 3iqxA1 LEU 142 HB2 0.13 0.14 0.15 -0.04 1.64 2.03 3iqxA1 LEU 142 HB3 -0.08 0.01 -0.10 -0.04 1.64 1.43 3iqxA1 LEU 142 HG 0.33 0.03 -0.01 -0.04 1.64 1.96 3iqxA1 LEU 142 HD13 -0.22 -0.00 -0.07 -0.04 0.93 0.60 3iqxA1 LEU 142 HD23 -0.33 -0.02 -0.08 -0.04 0.89 0.43 3iqxA1 LYS 143 H 0.15 0.51 -0.11 -0.55 8.42 8.42 3iqxA1 LYS 143 HA 0.21 0.02 0.32 -0.75 4.32 4.12 3iqxA1 LYS 143 HB2 0.14 -0.02 0.09 -0.04 1.87 2.04 3iqxA1 LYS 143 HB3 0.11 0.09 0.13 -0.04 1.79 2.08 3iqxA1 LYS 143 HG2 0.08 -0.06 -0.06 -0.04 1.46 1.38 3iqxA1 LYS 143 HG3 0.09 0.04 -0.41 -0.04 1.46 1.14 3iqxA1 LYS 143 HD2 0.10 0.02 -0.02 -0.04 1.69 1.75 3iqxA1 LYS 143 HD3 0.12 0.00 0.02 -0.04 1.68 1.78 3iqxA1 LYS 143 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.95 3iqxA1 LYS 143 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 3iqxA1 GLN 144 H 0.09 0.51 -0.33 -0.55 8.47 8.19 3iqxA1 GLN 144 HA 0.06 -0.06 0.27 -0.75 4.36 3.88 3iqxA1 GLN 144 HB2 0.04 0.00 0.17 -0.04 2.15 2.33 3iqxA1 GLN 144 HB3 0.05 0.51 0.33 -0.04 2.02 2.87 3iqxA1 GLN 144 HG2 0.02 -0.08 -0.03 -0.04 2.40 2.27 3iqxA1 GLN 144 HG3 0.04 -0.01 -0.45 -0.04 2.39 1.92 3iqxA1 GLN 144 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 3iqxA1 GLN 144 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 3iqxA1 VAL 145 H 0.09 0.60 -0.09 -0.55 8.24 8.30 3iqxA1 VAL 145 HA 0.08 -0.06 0.34 -0.75 4.13 3.74 3iqxA1 VAL 145 HB 0.04 0.08 0.03 -0.04 2.12 2.24 3iqxA1 VAL 145 HG13 0.16 0.10 -0.40 -0.04 0.97 0.79 3iqxA1 VAL 145 HG23 -0.02 -0.05 -0.01 -0.04 0.95 0.84 3iqxA1 ASN 146 H 0.18 0.62 -0.44 -0.55 8.53 8.34 3iqxA1 ASN 146 HA 0.30 0.11 0.60 -0.75 4.76 5.01 3iqxA1 ASN 146 HB2 0.43 0.12 0.03 -0.04 2.88 3.41 3iqxA1 ASN 146 HB3 0.22 0.03 0.02 -0.04 2.79 3.02 3iqxA1 ASN 146 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 3iqxA1 ASN 146 HD22 0.14 -0.03 0.00 -0.04 7.74 7.82 3iqxA1 SER 147 H 0.10 0.07 -0.51 -0.55 8.46 7.57 3iqxA1 SER 147 HA 0.05 0.18 0.75 -0.75 4.49 4.71 3iqxA1 SER 147 HB2 0.03 -0.12 0.12 -0.04 3.95 3.94 3iqxA1 SER 147 HB3 0.07 0.01 -0.06 -0.04 3.93 3.91 3iqxA1 LEU 148 H 0.07 0.12 -0.23 -0.55 8.37 7.78 3iqxA1 LEU 148 HA -0.07 0.06 0.66 -0.75 4.35 4.26 3iqxA1 LEU 148 HB2 0.13 0.23 -0.02 -0.04 1.64 1.95 3iqxA1 LEU 148 HB3 -0.27 -0.24 0.05 -0.04 1.64 1.14 3iqxA1 LEU 148 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 3iqxA1 LEU 148 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 3iqxA1 LEU 148 HD23 0.28 0.03 0.02 -0.04 0.89 1.17 3iqxA1 SER 149 H -0.31 0.03 0.08 -0.55 8.46 7.72 3iqxA1 SER 149 HA -0.09 0.18 0.34 -0.75 4.49 4.17 3iqxA1 SER 149 HB2 -0.11 0.02 0.03 -0.04 3.95 3.86 3iqxA1 SER 149 HB3 -0.19 -0.06 0.09 -0.04 3.93 3.73 3iqxA1 TYR 150 H -0.65 -0.11 -0.24 -0.55 8.29 6.74 3iqxA1 TYR 150 HA -0.02 -0.11 0.06 -0.75 4.56 3.74 3iqxA1 TYR 150 HB2 -0.03 0.12 -0.11 -0.04 3.06 2.99 3iqxA1 TYR 150 HB3 -0.03 -0.01 -0.14 -0.04 2.98 2.75 3iqxA1 TYR 150 HD2 -0.06 0.07 -0.11 -0.04 7.15 7.01 3iqxA1 TYR 150 HE2 -0.67 0.01 -0.08 -0.04 6.85 6.07 3iqxA1 GLU 151 H 0.11 0.03 0.12 -0.55 8.60 8.32 3iqxA1 GLU 151 HA 0.04 0.25 0.70 -0.75 4.29 4.53 3iqxA1 GLU 151 HB2 0.03 -0.13 0.20 -0.04 2.09 2.15 3iqxA1 GLU 151 HB3 0.04 -0.01 0.29 -0.04 1.99 2.27 3iqxA1 GLU 151 HG2 0.01 0.18 -0.01 -0.04 2.34 2.48 3iqxA1 GLU 151 HG3 0.01 0.05 0.15 -0.04 2.34 2.51 3iqxA1 THR 152 H 0.06 0.18 0.24 -0.55 8.28 8.22 3iqxA1 THR 152 HA 0.04 0.38 1.10 -0.75 4.39 5.16 3iqxA1 THR 152 HB 0.01 -0.12 0.07 -0.04 4.32 4.23 3iqxA1 THR 152 HG23 -0.00 -0.05 -0.34 -0.04 1.22 0.79 3iqxA1 ILE 153 H 0.10 0.78 0.30 -0.55 8.25 8.88 3iqxA1 ILE 153 HA -0.16 0.13 1.24 -0.75 4.18 4.63 3iqxA1 ILE 153 HB 0.14 0.12 0.23 -0.04 1.89 2.35 3iqxA1 ILE 153 HG12 -0.08 -0.09 -0.22 -0.04 1.49 1.05 3iqxA1 ILE 153 HG13 0.14 0.17 -0.14 -0.04 1.21 1.34 3iqxA1 ILE 153 HG23 -1.11 -0.03 -0.25 -0.04 0.93 -0.51 3iqxA1 ILE 153 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.55 3iqxA1 VAL 154 H -0.24 0.62 0.35 -0.55 8.24 8.43 3iqxA1 VAL 154 HA -0.04 0.31 1.14 -0.75 4.13 4.79 3iqxA1 VAL 154 HB -0.10 -0.08 0.16 -0.04 2.12 2.06 3iqxA1 VAL 154 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 3iqxA1 VAL 154 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.67 3iqxA1 PHE 155 H 0.19 0.79 0.37 -0.55 8.34 9.14 3iqxA1 PHE 155 HA -0.07 0.18 0.82 -0.75 4.62 4.80 3iqxA1 PHE 155 HB2 0.18 -0.06 0.10 -0.04 3.15 3.33 3iqxA1 PHE 155 HB3 0.23 -0.03 -0.04 -0.04 3.06 3.18 3iqxA1 PHE 155 HD2 -0.28 0.06 -0.11 -0.04 7.28 6.90 3iqxA1 PHE 155 HE2 -0.27 0.04 -0.03 -0.04 7.38 7.08 3iqxA1 PHE 155 HZ -0.92 0.08 -0.10 -0.04 7.32 6.34 3iqxA1 ASP 156 H 0.04 0.91 0.45 -0.55 8.40 9.25 3iqxA1 ASP 156 HA 0.10 0.18 0.94 -0.75 4.63 5.09 3iqxA1 ASP 156 HB2 0.01 0.08 -0.05 -0.04 2.71 2.72 3iqxA1 ASP 156 HB3 0.01 -0.17 0.12 -0.04 2.70 2.62 3iqxA1 THR 157 H 0.08 0.29 0.20 -0.55 8.28 8.31 3iqxA1 THR 157 HA -0.00 -0.21 0.47 -0.75 4.39 3.89 3iqxA1 THR 157 HB 0.03 -0.10 0.11 -0.04 4.32 4.32 3iqxA1 THR 157 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.05 3iqxA1 ALA 158 H -0.05 0.18 0.08 -0.55 8.40 8.06 3iqxA1 ALA 158 HA -0.12 0.01 0.36 -0.75 4.34 3.83 3iqxA1 ALA 158 HB3 -0.33 0.04 0.08 -0.04 1.41 1.16 3iqxA1 PRO 159 HA 0.02 0.10 0.42 -0.51 4.44 4.47 3iqxA1 PRO 159 HB2 0.08 -0.02 0.15 -0.04 2.28 2.45 3iqxA1 PRO 159 HB3 0.03 0.03 0.18 -0.04 2.02 2.22 3iqxA1 PRO 159 HG2 -0.04 0.10 0.14 -0.04 2.03 2.19 3iqxA1 PRO 159 HG3 -0.02 0.03 0.17 -0.04 2.03 2.17 3iqxA1 PRO 159 HD2 -0.26 0.16 0.24 -0.04 3.68 3.78 3iqxA1 PRO 159 HD3 -0.09 0.12 0.26 -0.04 3.65 3.90 3iqxA1 THR 160 H 0.03 0.22 0.21 -0.55 8.28 8.19 3iqxA1 THR 160 HA 0.02 0.08 0.37 -0.75 4.39 4.12 3iqxA1 THR 160 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 3iqxA1 THR 160 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 3iqxA1 GLY 161 H 0.06 -0.05 -0.46 -0.55 8.43 7.42 3iqxA1 GLY 161 HA2 0.02 0.03 0.40 -0.51 4.01 3.94 3iqxA1 GLY 161 HA3 0.07 -0.02 0.31 -0.51 4.01 3.86 3iqxA1 HIS 162 H 0.24 0.77 -0.10 -0.55 8.41 8.78 3iqxA1 HIS 162 HA -0.01 -0.00 0.17 -0.75 4.63 4.03 3iqxA1 HIS 162 HB2 -0.00 0.03 -0.21 -0.04 3.26 3.04 3iqxA1 HIS 162 HB3 -0.01 0.02 -0.10 -0.04 3.20 3.07 3iqxA1 HIS 162 HD2 -0.01 -0.06 0.00 -0.04 6.97 6.85 3iqxA1 HIS 162 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 3iqxA1 THR 163 H 0.09 0.26 -0.15 -0.55 8.28 7.93 3iqxA1 THR 163 HA 0.00 0.04 0.39 -0.75 4.39 4.07 3iqxA1 THR 163 HB 0.02 0.06 0.01 -0.04 4.32 4.36 3iqxA1 THR 163 HG23 0.08 0.01 -0.07 -0.04 1.22 1.20 3iqxA1 LEU 164 H 0.00 0.60 -0.42 -0.55 8.37 8.01 3iqxA1 LEU 164 HA -0.09 -0.02 0.24 -0.75 4.35 3.73 3iqxA1 LEU 164 HB2 -0.02 -0.08 0.03 -0.04 1.64 1.53 3iqxA1 LEU 164 HB3 -0.01 0.26 0.21 -0.04 1.64 2.05 3iqxA1 LEU 164 HG -0.00 -0.02 -0.14 -0.04 1.64 1.44 3iqxA1 LEU 164 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 3iqxA1 LEU 164 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 3iqxA1 ARG 165 H -0.04 0.62 0.11 -0.55 8.46 8.61 3iqxA1 ARG 165 HA -0.01 -0.05 0.38 -0.75 4.34 3.90 3iqxA1 ARG 165 HB2 -0.07 0.15 0.10 -0.04 1.90 2.04 3iqxA1 ARG 165 HB3 -0.03 -0.09 -0.02 -0.04 1.80 1.63 3iqxA1 ARG 165 HG2 -0.08 -0.02 0.06 -0.04 1.67 1.60 3iqxA1 ARG 165 HG3 -0.20 -0.01 -0.07 -0.04 1.67 1.34 3iqxA1 ARG 165 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.10 3iqxA1 ARG 165 HD3 -0.11 -0.03 -0.00 -0.04 3.22 3.04 3iqxA1 PHE 166 H 0.03 0.47 -0.48 -0.55 8.34 7.80 3iqxA1 PHE 166 HA -0.29 -0.09 0.21 -0.75 4.62 3.70 3iqxA1 PHE 166 HB2 -0.30 -0.01 0.16 -0.04 3.15 2.95 3iqxA1 PHE 166 HB3 -0.40 0.10 0.15 -0.04 3.06 2.87 3iqxA1 PHE 166 HD2 -0.62 -0.02 0.01 -0.04 7.28 6.61 3iqxA1 PHE 166 HE2 -0.64 0.01 -0.06 -0.04 7.38 6.65 3iqxA1 PHE 166 HZ -0.44 -0.00 -0.06 -0.04 7.32 6.78 3iqxA1 LEU 167 H -0.22 0.33 -0.09 -0.55 8.37 7.84 3iqxA1 LEU 167 HA -0.55 0.05 0.36 -0.75 4.35 3.46 3iqxA1 LEU 167 HB2 -1.20 -0.03 0.02 -0.04 1.64 0.39 3iqxA1 LEU 167 HB3 -1.02 0.05 0.02 -0.04 1.64 0.64 3iqxA1 LEU 167 HG -0.29 0.07 0.09 -0.04 1.64 1.47 3iqxA1 LEU 167 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.52 3iqxA1 LEU 167 HD23 -0.37 -0.16 0.01 -0.04 0.89 0.33 3iqxA1 GLN 168 H -0.23 0.42 0.02 -0.55 8.47 8.14 3iqxA1 GLN 168 HA 0.21 -0.01 0.32 -0.75 4.36 4.13 3iqxA1 GLN 168 HB2 0.03 0.06 -0.01 -0.04 2.15 2.19 3iqxA1 GLN 168 HB3 0.07 -0.07 0.04 -0.04 2.02 2.02 3iqxA1 GLN 168 HG2 0.07 -0.04 0.06 -0.04 2.40 2.45 3iqxA1 GLN 168 HG3 -0.01 0.21 -0.08 -0.04 2.39 2.47 3iqxA1 GLN 168 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 3iqxA1 GLN 168 HE22 0.01 -0.00 -0.08 -0.04 7.69 7.58 3iqxA1 PHE 169 H 0.06 0.31 -1.03 -0.55 8.34 7.12 3iqxA1 PHE 169 HA -0.04 -0.11 0.17 -0.75 4.62 3.89 3iqxA1 PHE 169 HB2 -0.03 -0.17 -0.02 -0.04 3.15 2.89 3iqxA1 PHE 169 HB3 -0.08 0.49 0.17 -0.04 3.06 3.61 3iqxA1 PHE 169 HD2 -0.09 0.08 -0.12 -0.04 7.28 7.12 3iqxA1 PHE 169 HE2 -0.03 -0.07 -0.08 -0.04 7.38 7.17 3iqxA1 PHE 169 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.17 3iqxA1 PRO 170 HA -0.13 -0.03 0.29 -0.51 4.44 4.06 3iqxA1 PRO 170 HB2 -0.05 -0.07 0.17 -0.04 2.28 2.29 3iqxA1 PRO 170 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 3iqxA1 PRO 170 HG2 -0.33 0.01 0.08 -0.04 2.03 1.75 3iqxA1 PRO 170 HG3 -0.05 -0.07 0.09 -0.04 2.03 1.96 3iqxA1 PRO 170 HD2 -0.13 0.55 0.25 -0.04 3.68 4.31 3iqxA1 PRO 170 HD3 -0.01 0.92 0.50 -0.04 3.65 5.02 3iqxA1 THR 171 H -0.01 0.17 -0.06 -0.55 8.28 7.83 3iqxA1 THR 171 HA -0.02 -0.03 0.15 -0.75 4.39 3.73 3iqxA1 THR 171 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 3iqxA1 THR 171 HG23 0.18 0.04 0.02 -0.04 1.22 1.42 3iqxA1 VAL 172 H -0.03 0.23 -0.27 -0.55 8.24 7.62 3iqxA1 VAL 172 HA -0.07 -0.13 0.49 -0.75 4.13 3.67 3iqxA1 VAL 172 HB -0.14 0.11 0.28 -0.04 2.12 2.33 3iqxA1 VAL 172 HG13 -0.13 -0.09 -0.18 -0.04 0.97 0.52 3iqxA1 VAL 172 HG23 -0.01 -0.07 0.07 -0.04 0.95 0.91 3iqxA1 LEU 173 H -0.50 1.95 0.32 -0.55 8.37 9.60 3iqxA1 LEU 173 HA -0.67 -0.19 0.13 -0.75 4.35 2.86 3iqxA1 LEU 173 HB2 -0.87 -0.10 0.04 -0.04 1.64 0.68 3iqxA1 LEU 173 HB3 -0.28 0.16 -0.07 -0.04 1.64 1.41 3iqxA1 LEU 173 HG -0.40 -0.12 0.01 -0.04 1.64 1.09 3iqxA1 LEU 173 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.79 3iqxA1 LEU 173 HD23 -0.14 -0.01 0.07 -0.04 0.89 0.76 3iqxA1 ASP 209 HA 0.01 0.02 0.10 -0.75 4.63 4.00 3iqxA1 ASP 209 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 3iqxA1 ASP 209 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 3iqxA1 VAL 210 H 0.01 0.03 0.10 -0.55 8.24 7.82 3iqxA1 VAL 210 HA 0.01 0.24 0.56 -0.75 4.13 4.19 3iqxA1 VAL 210 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 3iqxA1 VAL 210 HG13 0.01 0.03 0.08 -0.04 0.97 1.04 3iqxA1 VAL 210 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.89 3iqxA1 MET 211 H 0.01 0.12 0.21 -0.55 8.47 8.26 3iqxA1 MET 211 HA 0.01 0.18 0.57 -0.75 4.52 4.52 3iqxA1 MET 211 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 3iqxA1 MET 211 HB3 0.01 0.05 0.14 -0.04 2.03 2.19 3iqxA1 MET 211 HG2 0.01 0.02 -0.19 -0.04 2.63 2.43 3iqxA1 MET 211 HG3 0.01 0.07 0.02 -0.04 2.56 2.62 3iqxA1 MET 211 HE3 0.01 0.03 0.06 -0.04 2.10 2.16 3iqxA1 GLU 212 H 0.01 0.14 0.06 -0.55 8.60 8.26 3iqxA1 GLU 212 HA 0.01 0.05 0.45 -0.75 4.29 4.05 3iqxA1 GLU 212 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 3iqxA1 GLU 212 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 3iqxA1 GLU 212 HG2 0.01 0.02 -0.27 -0.04 2.34 2.06 3iqxA1 GLU 212 HG3 0.01 -0.02 0.11 -0.04 2.34 2.41 3iqxA1 LYS 213 H 0.01 -0.12 -1.44 -0.55 8.42 6.33 3iqxA1 LYS 213 HA 0.02 0.10 0.65 -0.75 4.32 4.34 3iqxA1 LYS 213 HB2 0.02 0.49 0.03 -0.04 1.87 2.36 3iqxA1 LYS 213 HB3 0.02 -0.04 0.09 -0.04 1.79 1.81 3iqxA1 LYS 213 HG2 0.02 -0.09 0.02 -0.04 1.46 1.37 3iqxA1 LYS 213 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 3iqxA1 LYS 213 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 3iqxA1 LYS 213 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3iqxA1 LYS 213 HE2 0.02 -0.08 -0.16 -0.04 2.99 2.72 3iqxA1 LYS 213 HE3 0.01 0.52 0.05 -0.04 2.99 3.54 3iqxA1 LEU 214 H 0.02 0.49 1.01 -0.55 8.37 9.34 3iqxA1 LEU 214 HA 0.03 0.05 0.50 -0.75 4.35 4.18 3iqxA1 LEU 214 HB2 0.02 0.01 0.39 -0.04 1.64 2.01 3iqxA1 LEU 214 HB3 0.01 0.01 4.65 -0.04 1.64 6.28 3iqxA1 LEU 214 HG 0.02 -0.00 0.21 -0.04 1.64 1.83 3iqxA1 LEU 214 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3iqxA1 LEU 214 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3iqxA1 ASP 215 H 0.02 0.15 -0.78 -0.55 8.40 7.24 3iqxA1 ASP 215 HA 0.02 0.07 0.35 -0.75 4.63 4.31 3iqxA1 ASP 215 HB2 0.02 -0.00 -0.04 -0.04 2.71 2.64 3iqxA1 ASP 215 HB3 0.02 0.10 -0.05 -0.04 2.70 2.72 3iqxA1 SER 216 H 0.02 0.19 -0.24 -0.55 8.46 7.89 3iqxA1 SER 216 HA 0.03 0.05 0.31 -0.75 4.49 4.12 3iqxA1 SER 216 HB2 0.03 -0.00 -0.06 -0.04 3.95 3.88 3iqxA1 SER 216 HB3 0.03 -0.00 0.06 -0.04 3.93 3.97 3iqxA1 LEU 217 H 0.04 0.42 -0.09 -0.55 8.37 8.19 3iqxA1 LEU 217 HA 0.06 0.04 0.45 -0.75 4.35 4.14 3iqxA1 LEU 217 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 3iqxA1 LEU 217 HB3 0.08 0.02 -0.04 -0.04 1.64 1.65 3iqxA1 LEU 217 HG 0.05 0.01 0.02 -0.04 1.64 1.68 3iqxA1 LEU 217 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3iqxA1 LEU 217 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 3iqxA1 ARG 218 H 0.04 0.54 -0.18 -0.55 8.46 8.31 3iqxA1 ARG 218 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 3iqxA1 ARG 218 HB2 0.03 0.27 0.25 -0.04 1.90 2.41 3iqxA1 ARG 218 HB3 0.03 0.11 0.16 -0.04 1.80 2.05 3iqxA1 ARG 218 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 3iqxA1 ARG 218 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.58 3iqxA1 ARG 218 HD2 0.02 -0.01 0.06 -0.04 3.22 3.24 3iqxA1 ARG 218 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3iqxA1 VAL 219 H 0.03 0.61 -0.23 -0.55 8.24 8.11 3iqxA1 VAL 219 HA 0.03 -0.06 0.23 -0.75 4.13 3.58 3iqxA1 VAL 219 HB 0.04 0.15 0.17 -0.04 2.12 2.44 3iqxA1 VAL 219 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 3iqxA1 VAL 219 HG23 0.03 0.00 0.02 -0.04 0.95 0.95 3iqxA1 THR 220 H 0.05 0.56 -0.08 -0.55 8.28 8.27 3iqxA1 THR 220 HA 0.07 -0.02 0.33 -0.75 4.39 4.02 3iqxA1 THR 220 HB 0.09 -0.07 0.06 -0.04 4.32 4.35 3iqxA1 THR 220 HG23 0.06 0.10 0.03 -0.04 1.22 1.37 3iqxA1 ILE 221 H 0.07 0.70 -0.07 -0.55 8.25 8.39 3iqxA1 ILE 221 HA 0.05 0.01 0.46 -0.75 4.18 3.95 3iqxA1 ILE 221 HB 0.08 0.12 0.10 -0.04 1.89 2.14 3iqxA1 ILE 221 HG12 0.22 -0.02 -0.06 -0.04 1.49 1.59 3iqxA1 ILE 221 HG13 0.07 -0.04 -0.02 -0.04 1.21 1.18 3iqxA1 ILE 221 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.81 3iqxA1 ILE 221 HD13 0.08 0.01 -0.12 -0.04 0.88 0.82 3iqxA1 SER 222 H 0.04 0.52 -0.03 -0.55 8.46 8.44 3iqxA1 SER 222 HA 0.02 0.05 0.34 -0.75 4.49 4.15 3iqxA1 SER 222 HB2 0.03 0.03 -0.08 -0.04 3.95 3.89 3iqxA1 SER 222 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 3iqxA1 GLU 223 H 0.06 0.34 -0.42 -0.55 8.60 8.04 3iqxA1 GLU 223 HA 0.06 0.12 0.85 -0.75 4.29 4.57 3iqxA1 GLU 223 HB2 0.10 0.03 0.03 -0.04 2.09 2.21 3iqxA1 GLU 223 HB3 0.06 -0.04 0.09 -0.04 1.99 2.06 3iqxA1 GLU 223 HG2 0.05 -0.11 0.03 -0.04 2.34 2.27 3iqxA1 GLU 223 HG3 0.07 0.36 0.28 -0.04 2.34 3.01 3iqxA1 VAL 224 H 0.12 0.67 0.13 -0.55 8.24 8.61 3iqxA1 VAL 224 HA 0.37 0.01 0.27 -0.75 4.13 4.03 3iqxA1 VAL 224 HB 0.11 0.11 0.32 -0.04 2.12 2.62 3iqxA1 VAL 224 HG13 0.09 0.02 -0.28 -0.04 0.97 0.76 3iqxA1 VAL 224 HG23 0.28 -0.02 0.06 -0.04 0.95 1.24 3iqxA1 ASN 225 H 0.04 0.87 -0.00 -0.55 8.53 8.90 3iqxA1 ASN 225 HA 0.04 -0.03 0.33 -0.75 4.76 4.34 3iqxA1 ASN 225 HB2 -0.17 -0.08 0.10 -0.04 2.88 2.69 3iqxA1 ASN 225 HB3 -0.01 0.16 0.11 -0.04 2.79 3.00 3iqxA1 ASN 225 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 3iqxA1 ASN 225 HD22 -0.19 -0.03 0.03 -0.04 7.74 7.51 3iqxA1 ALA 226 H 0.08 0.12 -0.83 -0.55 8.40 7.22 3iqxA1 ALA 226 HA 0.06 -0.02 0.59 -0.75 4.34 4.21 3iqxA1 ALA 226 HB3 0.04 0.08 0.23 -0.04 1.41 1.72 3iqxA1 GLN 227 H 0.10 0.58 0.03 -0.55 8.47 8.64 3iqxA1 GLN 227 HA -0.09 -0.09 0.26 -0.75 4.36 3.67 3iqxA1 GLN 227 HB2 -0.02 0.12 0.17 -0.04 2.15 2.37 3iqxA1 GLN 227 HB3 -0.75 -0.03 -0.01 -0.04 2.02 1.20 3iqxA1 GLN 227 HG2 -0.33 -0.06 0.09 -0.04 2.40 2.06 3iqxA1 GLN 227 HG3 -0.19 -0.02 0.04 -0.04 2.39 2.17 3iqxA1 GLN 227 HE21 -0.44 0.07 0.03 -0.04 6.97 6.58 3iqxA1 GLN 227 HE22 -0.27 -0.04 0.03 -0.04 7.69 7.37 3iqxA1 PHE 228 H 0.40 0.26 -0.59 -0.55 8.34 7.85 3iqxA1 PHE 228 HA 0.25 0.04 0.74 -0.75 4.62 4.90 3iqxA1 PHE 228 HB2 0.07 0.05 0.13 -0.04 3.15 3.36 3iqxA1 PHE 228 HB3 0.10 0.01 -0.09 -0.04 3.06 3.04 3iqxA1 PHE 228 HD2 0.28 0.08 -0.13 -0.04 7.28 7.46 3iqxA1 PHE 228 HE2 0.07 -0.06 -0.10 -0.04 7.38 7.25 3iqxA1 PHE 228 HZ -0.24 -0.09 -0.08 -0.04 7.32 6.87 3iqxA1 LYS 229 H 0.18 0.59 0.12 -0.55 8.42 8.76 3iqxA1 LYS 229 HA 0.14 0.16 0.45 -0.75 4.32 4.32 3iqxA1 LYS 229 HB2 0.08 0.01 0.24 -0.04 1.87 2.15 3iqxA1 LYS 229 HB3 0.08 -0.07 0.20 -0.04 1.79 1.96 3iqxA1 LYS 229 HG2 0.14 0.09 -0.01 -0.04 1.46 1.63 3iqxA1 LYS 229 HG3 0.11 0.15 0.13 -0.04 1.46 1.81 3iqxA1 LYS 229 HD2 0.08 -0.03 0.02 -0.04 1.69 1.72 3iqxA1 LYS 229 HD3 0.06 -0.09 0.02 -0.04 1.68 1.63 3iqxA1 LYS 229 HE2 0.05 -0.09 0.05 -0.04 2.99 2.96 3iqxA1 LYS 229 HE3 0.07 0.15 0.09 -0.04 2.99 3.26 3iqxA1 ASP 230 H 0.04 0.26 -0.32 -0.55 8.40 7.83 3iqxA1 ASP 230 HA 0.01 0.07 0.84 -0.75 4.63 4.80 3iqxA1 ASP 230 HB2 -0.02 0.04 0.02 -0.04 2.71 2.71 3iqxA1 ASP 230 HB3 -0.08 0.05 0.13 -0.04 2.70 2.77 3iqxA1 GLU 231 H 0.01 0.17 0.24 -0.55 8.60 8.48 3iqxA1 GLU 231 HA 0.03 0.37 0.55 -0.75 4.29 4.49 3iqxA1 GLU 231 HB2 0.05 -0.01 0.19 -0.04 2.09 2.28 3iqxA1 GLU 231 HB3 0.03 0.08 0.19 -0.04 1.99 2.26 3iqxA1 GLU 231 HG2 0.01 -0.02 -0.42 -0.04 2.34 1.87 3iqxA1 GLU 231 HG3 0.03 -0.01 0.01 -0.04 2.34 2.32 3iqxA1 ARG 232 H -0.03 0.05 -0.35 -0.55 8.46 7.57 3iqxA1 ARG 232 HA -0.02 0.16 0.76 -0.75 4.34 4.49 3iqxA1 ARG 232 HB2 -0.06 0.03 -0.05 -0.04 1.90 1.78 3iqxA1 ARG 232 HB3 -0.04 0.00 0.05 -0.04 1.80 1.77 3iqxA1 ARG 232 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 3iqxA1 ARG 232 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.52 3iqxA1 ARG 232 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 3iqxA1 ARG 232 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.15 3iqxA1 LEU 233 H -0.09 0.25 -0.15 -0.55 8.37 7.83 3iqxA1 LEU 233 HA -0.17 0.34 0.77 -0.75 4.35 4.54 3iqxA1 LEU 233 HB2 -0.30 0.24 0.17 -0.04 1.64 1.71 3iqxA1 LEU 233 HB3 -0.45 -0.03 0.16 -0.04 1.64 1.28 3iqxA1 LEU 233 HG -0.13 -0.20 -0.06 -0.04 1.64 1.20 3iqxA1 LEU 233 HD13 -0.20 -0.01 0.03 -0.04 0.93 0.71 3iqxA1 LEU 233 HD23 -0.15 0.06 -0.16 -0.04 0.89 0.59 3iqxA1 THR 234 H -0.07 0.24 0.11 -0.55 8.28 8.02 3iqxA1 THR 234 HA -0.10 0.27 1.15 -0.75 4.39 4.95 3iqxA1 THR 234 HB -0.05 0.17 0.24 -0.04 4.32 4.64 3iqxA1 THR 234 HG23 -0.18 -0.03 0.03 -0.04 1.22 1.00 3iqxA1 THR 235 H -0.08 0.24 0.28 -0.55 8.28 8.17 3iqxA1 THR 235 HA 0.12 0.32 0.60 -0.75 4.39 4.67 3iqxA1 THR 235 HB -0.01 -0.04 -0.22 -0.04 4.32 4.01 3iqxA1 THR 235 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 3iqxA1 PHE 236 H 0.32 0.35 0.32 -0.55 8.34 8.78 3iqxA1 PHE 236 HA 0.14 0.23 1.01 -0.75 4.62 5.26 3iqxA1 PHE 236 HB2 0.08 0.02 0.09 -0.04 3.15 3.30 3iqxA1 PHE 236 HB3 0.07 -0.04 -0.05 -0.04 3.06 3.00 3iqxA1 PHE 236 HD2 0.11 0.06 -0.18 -0.04 7.28 7.23 3iqxA1 PHE 236 HE2 0.02 -0.01 -0.14 -0.04 7.38 7.21 3iqxA1 PHE 236 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 3iqxA1 VAL 237 H 0.13 0.70 0.38 -0.55 8.24 8.90 3iqxA1 VAL 237 HA 0.05 0.17 0.95 -0.75 4.13 4.54 3iqxA1 VAL 237 HB 0.07 -0.10 0.06 -0.04 2.12 2.11 3iqxA1 VAL 237 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.76 3iqxA1 VAL 237 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 3iqxA1 CYS 238 H 0.01 0.59 0.22 -0.55 8.50 8.77 3iqxA1 CYS 238 HA 0.04 0.21 1.21 -0.75 4.58 5.29 3iqxA1 CYS 238 HB2 -0.12 0.09 0.22 -0.04 2.97 3.12 3iqxA1 CYS 238 HB3 -0.07 -0.04 -0.04 -0.04 2.97 2.77 3iqxA1 VAL 239 H 0.03 0.86 0.48 -0.55 8.24 9.06 3iqxA1 VAL 239 HA 0.02 0.34 0.99 -0.75 4.13 4.73 3iqxA1 VAL 239 HB 0.03 -0.19 -0.10 -0.04 2.12 1.83 3iqxA1 VAL 239 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 3iqxA1 VAL 239 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 3iqxA1 CYS 240 H 0.01 0.65 0.33 -0.55 8.50 8.94 3iqxA1 CYS 240 HA -0.01 -0.11 0.33 -0.75 4.58 4.03 3iqxA1 CYS 240 HB2 -0.05 -0.10 0.09 -0.04 2.97 2.88 3iqxA1 CYS 240 HB3 -0.03 0.18 0.00 -0.04 2.97 3.07 3iqxA1 ILE 241 H -0.03 0.17 0.26 -0.55 8.25 8.10 3iqxA1 ILE 241 HA -0.00 0.32 1.02 -0.75 4.18 4.77 3iqxA1 ILE 241 HB 0.00 0.20 0.13 -0.04 1.89 2.18 3iqxA1 ILE 241 HG12 -0.02 -0.22 0.02 -0.04 1.49 1.23 3iqxA1 ILE 241 HG13 -0.01 0.06 -0.52 -0.04 1.21 0.70 3iqxA1 ILE 241 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 3iqxA1 ILE 241 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 3iqxA1 PRO 242 HA -0.16 0.03 0.38 -0.51 4.44 4.18 3iqxA1 PRO 242 HB2 0.28 0.03 0.17 -0.04 2.28 2.72 3iqxA1 PRO 242 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 3iqxA1 PRO 242 HG2 0.06 0.03 0.14 -0.04 2.03 2.22 3iqxA1 PRO 242 HG3 0.02 0.04 0.03 -0.04 2.03 2.09 3iqxA1 PRO 242 HD2 0.01 0.10 0.06 -0.04 3.68 3.81 3iqxA1 PRO 242 HD3 0.00 0.33 0.19 -0.04 3.65 4.13 3iqxA1 GLU 243 H -0.35 0.31 0.34 -0.55 8.60 8.35 3iqxA1 GLU 243 HA 0.05 0.09 0.34 -0.75 4.29 4.02 3iqxA1 GLU 243 HB2 0.08 -0.05 0.13 -0.04 2.09 2.20 3iqxA1 GLU 243 HB3 0.04 0.40 0.01 -0.04 1.99 2.39 3iqxA1 GLU 243 HG2 0.00 0.10 -0.18 -0.04 2.34 2.23 3iqxA1 GLU 243 HG3 -0.05 -0.01 -0.12 -0.04 2.34 2.12 3iqxA1 PHE 244 H 0.24 0.22 0.14 -0.55 8.34 8.38 3iqxA1 PHE 244 HA -0.05 0.11 0.21 -0.75 4.62 4.13 3iqxA1 PHE 244 HB2 0.10 0.07 0.18 -0.04 3.15 3.46 3iqxA1 PHE 244 HB3 0.03 -0.11 0.23 -0.04 3.06 3.17 3iqxA1 PHE 244 HD2 0.06 -0.02 0.01 -0.04 7.28 7.29 3iqxA1 PHE 244 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 3iqxA1 PHE 244 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 3iqxA1 LEU 245 H 0.15 0.11 -0.01 -0.55 8.37 8.08 3iqxA1 LEU 245 HA -0.28 0.07 0.16 -0.75 4.35 3.55 3iqxA1 LEU 245 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 3iqxA1 LEU 245 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 3iqxA1 LEU 245 HG 0.25 -0.05 0.09 -0.04 1.64 1.89 3iqxA1 LEU 245 HD13 0.06 0.02 0.02 -0.04 0.93 0.98 3iqxA1 LEU 245 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 3iqxA1 SER 246 H -0.09 0.37 -0.28 -0.55 8.46 7.92 3iqxA1 SER 246 HA -0.05 -0.00 0.52 -0.75 4.49 4.20 3iqxA1 SER 246 HB2 -0.04 -0.02 0.12 -0.04 3.95 3.97 3iqxA1 SER 246 HB3 -0.09 0.28 0.30 -0.04 3.93 4.39 3iqxA1 LEU 247 H -0.18 0.51 0.18 -0.55 8.37 8.34 3iqxA1 LEU 247 HA -0.10 0.03 0.30 -0.75 4.35 3.83 3iqxA1 LEU 247 HB2 -0.19 0.05 -0.03 -0.04 1.64 1.44 3iqxA1 LEU 247 HB3 -0.12 0.03 0.06 -0.04 1.64 1.58 3iqxA1 LEU 247 HG -0.33 0.28 0.13 -0.04 1.64 1.69 3iqxA1 LEU 247 HD13 -0.50 -0.02 -0.01 -0.04 0.93 0.36 3iqxA1 LEU 247 HD23 -0.14 0.00 0.06 -0.04 0.89 0.78 3iqxA1 TYR 248 H -0.16 0.33 -0.47 -0.55 8.29 7.44 3iqxA1 TYR 248 HA -0.20 0.10 0.44 -0.75 4.56 4.15 3iqxA1 TYR 248 HB2 -0.80 0.04 -0.02 -0.04 3.06 2.24 3iqxA1 TYR 248 HB3 -0.34 0.06 -0.04 -0.04 2.98 2.61 3iqxA1 TYR 248 HD2 -0.29 -0.02 -0.02 -0.04 7.15 6.78 3iqxA1 TYR 248 HE2 0.05 0.01 0.02 -0.04 6.85 6.89 3iqxA1 GLU 249 H -0.03 0.48 -0.35 -0.55 8.60 8.15 3iqxA1 GLU 249 HA 0.04 0.08 0.67 -0.75 4.29 4.32 3iqxA1 GLU 249 HB2 -0.02 0.21 0.30 -0.04 2.09 2.53 3iqxA1 GLU 249 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 3iqxA1 GLU 249 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 3iqxA1 GLU 249 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 3iqxA1 THR 250 H -0.06 0.38 0.12 -0.55 8.28 8.17 3iqxA1 THR 250 HA -0.08 -0.02 0.31 -0.75 4.39 3.84 3iqxA1 THR 250 HB -0.08 0.13 0.04 -0.04 4.32 4.37 3iqxA1 THR 250 HG23 -0.15 0.01 -0.10 -0.04 1.22 0.94 3iqxA1 GLU 251 H -0.11 0.27 -0.76 -0.55 8.60 7.45 3iqxA1 GLU 251 HA -0.06 0.07 0.34 -0.75 4.29 3.89 3iqxA1 GLU 251 HB2 -0.31 0.01 0.10 -0.04 2.09 1.85 3iqxA1 GLU 251 HB3 -0.18 -0.01 -0.04 -0.04 1.99 1.72 3iqxA1 GLU 251 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.21 3iqxA1 GLU 251 HG3 -0.18 0.16 0.02 -0.04 2.34 2.30 3iqxA1 ARG 252 H -0.12 0.32 0.02 -0.55 8.46 8.13 3iqxA1 ARG 252 HA -0.04 0.01 0.37 -0.75 4.34 3.93 3iqxA1 ARG 252 HB2 0.04 0.08 0.23 -0.04 1.90 2.20 3iqxA1 ARG 252 HB3 0.02 -0.07 0.20 -0.04 1.80 1.90 3iqxA1 ARG 252 HG2 0.02 -0.02 -0.11 -0.04 1.67 1.52 3iqxA1 ARG 252 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 3iqxA1 ARG 252 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.17 3iqxA1 ARG 252 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 3iqxA1 MET 253 H -0.04 0.50 -0.15 -0.55 8.47 8.23 3iqxA1 MET 253 HA -0.06 -0.05 0.34 -0.75 4.52 3.99 3iqxA1 MET 253 HB2 -0.06 0.06 -0.16 -0.04 2.15 1.95 3iqxA1 MET 253 HB3 -0.09 0.08 0.02 -0.04 2.03 1.99 3iqxA1 MET 253 HG2 -0.14 0.05 -0.10 -0.04 2.63 2.40 3iqxA1 MET 253 HG3 -0.06 -0.10 -0.05 -0.04 2.56 2.31 3iqxA1 MET 253 HE3 -0.03 0.00 -0.14 -0.04 2.10 1.89 3iqxA1 ILE 254 H -0.11 0.65 -0.01 -0.55 8.25 8.22 3iqxA1 ILE 254 HA -0.09 -0.03 0.30 -0.75 4.18 3.61 3iqxA1 ILE 254 HB -0.13 0.15 0.13 -0.04 1.89 2.00 3iqxA1 ILE 254 HG12 -0.37 -0.05 0.02 -0.04 1.49 1.05 3iqxA1 ILE 254 HG13 -0.26 0.19 0.15 -0.04 1.21 1.25 3iqxA1 ILE 254 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 3iqxA1 ILE 254 HD13 -0.80 -0.03 -0.09 -0.04 0.88 -0.08 3iqxA1 GLN 255 H -0.04 0.51 -0.57 -0.55 8.47 7.82 3iqxA1 GLN 255 HA 0.01 0.01 0.52 -0.75 4.36 4.15 3iqxA1 GLN 255 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.09 3iqxA1 GLN 255 HB3 -0.02 0.34 0.29 -0.04 2.02 2.59 3iqxA1 GLN 255 HG2 -0.01 -0.09 -0.01 -0.04 2.40 2.25 3iqxA1 GLN 255 HG3 -0.00 -0.01 -0.28 -0.04 2.39 2.06 3iqxA1 GLN 255 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3iqxA1 GLN 255 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 3iqxA1 GLU 256 H -0.01 0.62 0.20 -0.55 8.60 8.87 3iqxA1 GLU 256 HA 0.03 -0.01 0.44 -0.75 4.29 3.99 3iqxA1 GLU 256 HB2 0.02 0.04 -0.01 -0.04 2.09 2.10 3iqxA1 GLU 256 HB3 0.18 -0.04 0.01 -0.04 1.99 2.09 3iqxA1 GLU 256 HG2 0.01 0.24 0.02 -0.04 2.34 2.57 3iqxA1 GLU 256 HG3 0.01 -0.12 -0.09 -0.04 2.34 2.10 3iqxA1 LEU 257 H -0.03 0.73 -0.18 -0.55 8.37 8.34 3iqxA1 LEU 257 HA 0.01 0.00 0.36 -0.75 4.35 3.97 3iqxA1 LEU 257 HB2 -0.05 0.05 0.04 -0.04 1.64 1.64 3iqxA1 LEU 257 HB3 0.01 0.17 -0.14 -0.04 1.64 1.64 3iqxA1 LEU 257 HG -0.34 -0.10 -0.16 -0.04 1.64 1.00 3iqxA1 LEU 257 HD13 -0.57 0.01 -0.17 -0.04 0.93 0.15 3iqxA1 LEU 257 HD23 -0.26 0.00 -0.11 -0.04 0.89 0.49 3iqxA1 ALA 258 H 0.03 0.46 -0.23 -0.55 8.40 8.12 3iqxA1 ALA 258 HA 0.05 0.05 0.56 -0.75 4.34 4.24 3iqxA1 ALA 258 HB3 0.03 0.09 0.20 -0.04 1.41 1.68 3iqxA1 ASN 259 H -0.01 0.54 0.05 -0.55 8.53 8.57 3iqxA1 ASN 259 HA -0.08 -0.02 0.30 -0.75 4.76 4.21 3iqxA1 ASN 259 HB2 -0.16 0.02 0.15 -0.04 2.88 2.85 3iqxA1 ASN 259 HB3 -0.28 -0.06 0.05 -0.04 2.79 2.45 3iqxA1 ASN 259 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 3iqxA1 ASN 259 HD22 -0.09 -0.04 -0.01 -0.04 7.74 7.56 3iqxA1 TYR 260 H 0.11 0.52 -0.47 -0.55 8.29 7.90 3iqxA1 TYR 260 HA -0.01 0.10 0.75 -0.75 4.56 4.64 3iqxA1 TYR 260 HB2 -0.02 0.10 0.04 -0.04 3.06 3.14 3iqxA1 TYR 260 HB3 -0.01 -0.04 0.10 -0.04 2.98 2.99 3iqxA1 TYR 260 HD2 -0.04 0.08 -0.04 -0.04 7.15 7.11 3iqxA1 TYR 260 HE2 -0.04 -0.03 -0.11 -0.04 6.85 6.63 3iqxA1 GLY 261 H 0.06 0.59 -0.26 -0.55 8.43 8.28 3iqxA1 GLY 261 HA2 0.06 0.00 0.32 -0.51 4.01 3.88 3iqxA1 GLY 261 HA3 0.07 -0.04 0.30 -0.51 4.01 3.82 3iqxA1 ILE 262 H 0.13 0.41 -0.13 -0.55 8.25 8.11 3iqxA1 ILE 262 HA 0.17 0.25 0.87 -0.75 4.18 4.72 3iqxA1 ILE 262 HB 0.17 -0.10 -0.00 -0.04 1.89 1.91 3iqxA1 ILE 262 HG12 0.30 0.16 -0.38 -0.04 1.49 1.53 3iqxA1 ILE 262 HG13 0.21 0.15 -0.41 -0.04 1.21 1.12 3iqxA1 ILE 262 HG23 0.45 0.06 -0.14 -0.04 0.93 1.25 3iqxA1 ILE 262 HD13 0.40 -0.06 -0.11 -0.04 0.88 1.07 3iqxA1 ASP 263 H 0.15 0.27 0.12 -0.55 8.40 8.39 3iqxA1 ASP 263 HA 0.12 0.04 0.44 -0.75 4.63 4.48 3iqxA1 ASP 263 HB2 0.09 -0.02 0.16 -0.04 2.71 2.91 3iqxA1 ASP 263 HB3 0.12 0.26 0.29 -0.04 2.70 3.33 3iqxA1 THR 264 H 0.16 0.26 0.20 -0.55 8.28 8.35 3iqxA1 THR 264 HA 0.17 -0.03 0.22 -0.75 4.39 4.00 3iqxA1 THR 264 HB 0.24 0.13 0.10 -0.04 4.32 4.75 3iqxA1 THR 264 HG23 0.22 -0.01 -0.07 -0.04 1.22 1.33 3iqxA1 HIS 265 H 0.03 0.15 0.23 -0.55 8.41 8.28 3iqxA1 HIS 265 HA -0.10 0.26 1.03 -0.75 4.63 5.07 3iqxA1 HIS 265 HB2 -0.26 0.25 0.29 -0.04 3.26 3.50 3iqxA1 HIS 265 HB3 -0.12 -0.02 -0.18 -0.04 3.20 2.84 3iqxA1 HIS 265 HD2 0.01 0.02 -0.04 -0.04 6.97 6.92 3iqxA1 HIS 265 HE1 0.03 -0.09 -0.07 -0.04 7.75 7.58 3iqxA1 CYS 266 H 0.18 0.18 0.26 -0.55 8.50 8.58 3iqxA1 CYS 266 HA 0.26 0.37 1.09 -0.75 4.58 5.54 3iqxA1 CYS 266 HB2 0.00 -0.13 0.08 -0.04 2.97 2.88 3iqxA1 CYS 266 HB3 0.05 0.03 0.02 -0.04 2.97 3.04 3iqxA1 ILE 267 H 0.09 0.99 0.37 -0.55 8.25 9.16 3iqxA1 ILE 267 HA -0.03 0.17 1.06 -0.75 4.18 4.62 3iqxA1 ILE 267 HB -0.01 0.03 0.06 -0.04 1.89 1.94 3iqxA1 ILE 267 HG12 -0.23 -0.08 -0.08 -0.04 1.49 1.06 3iqxA1 ILE 267 HG13 -0.26 0.25 -0.21 -0.04 1.21 0.96 3iqxA1 ILE 267 HG23 -0.01 -0.02 -0.31 -0.04 0.93 0.54 3iqxA1 ILE 267 HD13 -0.61 0.00 -0.23 -0.04 0.88 -0.00 3iqxA1 VAL 268 H 0.02 0.45 0.10 -0.55 8.24 8.26 3iqxA1 VAL 268 HA 0.04 0.24 0.93 -0.75 4.13 4.59 3iqxA1 VAL 268 HB 0.04 -0.11 0.12 -0.04 2.12 2.13 3iqxA1 VAL 268 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 3iqxA1 VAL 268 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.79 3iqxA1 VAL 269 H 0.04 0.65 0.11 -0.55 8.24 8.50 3iqxA1 VAL 269 HA 0.02 0.12 0.79 -0.75 4.13 4.30 3iqxA1 VAL 269 HB 0.05 0.12 0.16 -0.04 2.12 2.40 3iqxA1 VAL 269 HG13 0.02 -0.05 -0.22 -0.04 0.97 0.69 3iqxA1 VAL 269 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 3iqxA1 ASN 270 H 0.03 0.76 0.56 -0.55 8.53 9.33 3iqxA1 ASN 270 HA 0.08 0.15 0.91 -0.75 4.76 5.14 3iqxA1 ASN 270 HB2 0.09 0.01 -0.21 -0.04 2.88 2.73 3iqxA1 ASN 270 HB3 0.06 0.05 0.05 -0.04 2.79 2.90 3iqxA1 ASN 270 HD21 0.06 -0.10 -0.05 -0.04 7.03 6.91 3iqxA1 ASN 270 HD22 0.05 0.27 0.04 -0.04 7.74 8.07 3iqxA1 GLN 271 H 0.10 0.34 0.10 -0.55 8.47 8.45 3iqxA1 GLN 271 HA 0.05 -0.00 0.19 -0.75 4.36 3.85 3iqxA1 GLN 271 HB2 0.01 0.21 0.32 -0.04 2.15 2.65 3iqxA1 GLN 271 HB3 0.01 -0.06 0.16 -0.04 2.02 2.10 3iqxA1 GLN 271 HG2 0.04 -0.01 -0.13 -0.04 2.40 2.26 3iqxA1 GLN 271 HG3 0.04 0.03 -0.59 -0.04 2.39 1.83 3iqxA1 GLN 271 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.83 3iqxA1 GLN 271 HE22 0.01 0.23 -0.17 -0.04 7.69 7.73 3iqxA1 LEU 272 H -0.02 0.34 -0.01 -0.55 8.37 8.13 3iqxA1 LEU 272 HA -0.16 0.01 0.29 -0.75 4.35 3.73 3iqxA1 LEU 272 HB2 -0.39 0.02 -0.12 -0.04 1.64 1.10 3iqxA1 LEU 272 HB3 -0.80 0.02 -0.15 -0.04 1.64 0.67 3iqxA1 LEU 272 HG -0.03 0.07 -0.11 -0.04 1.64 1.54 3iqxA1 LEU 272 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 3iqxA1 LEU 272 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.63 3iqxA1 LEU 273 H -0.24 0.18 0.15 -0.55 8.37 7.92 3iqxA1 LEU 273 HA -0.07 0.16 0.87 -0.75 4.35 4.56 3iqxA1 LEU 273 HB2 -0.05 0.04 0.07 -0.04 1.64 1.67 3iqxA1 LEU 273 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 3iqxA1 LEU 273 HG 0.01 -0.00 -0.00 -0.04 1.64 1.60 3iqxA1 LEU 273 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 3iqxA1 LEU 273 HD23 0.07 0.05 -0.02 -0.04 0.89 0.95 3iqxA1 PHE 274 H 0.27 0.24 0.02 -0.55 8.34 8.31 3iqxA1 PHE 274 HA 0.06 0.18 0.83 -0.75 4.62 4.93 3iqxA1 PHE 274 HB2 0.10 0.03 -0.08 -0.04 3.15 3.15 3iqxA1 PHE 274 HB3 0.05 0.08 0.05 -0.04 3.06 3.20 3iqxA1 PHE 274 HD2 0.14 0.01 -0.02 -0.04 7.28 7.37 3iqxA1 PHE 274 HE2 0.14 -0.03 -0.09 -0.04 7.38 7.36 3iqxA1 PHE 274 HZ 0.24 0.01 -0.32 -0.04 7.32 7.21 3iqxA1 PRO 275 HA 0.10 -0.01 0.60 -0.51 4.44 4.62 3iqxA1 PRO 275 HB2 0.06 0.11 -0.08 -0.04 2.28 2.33 3iqxA1 PRO 275 HB3 0.06 -0.08 -0.01 -0.04 2.02 1.94 3iqxA1 PRO 275 HG2 0.05 0.00 -0.06 -0.04 2.03 1.98 3iqxA1 PRO 275 HG3 0.05 0.06 -0.18 -0.04 2.03 1.92 3iqxA1 PRO 275 HD2 0.11 0.10 0.14 -0.04 3.68 3.99 3iqxA1 PRO 275 HD3 0.07 0.21 0.09 -0.04 3.65 3.97 3iqxA1 LYS 276 H 0.09 0.03 0.13 -0.55 8.42 8.11 3iqxA1 LYS 276 HA 0.07 0.14 0.49 -0.75 4.32 4.27 3iqxA1 LYS 276 HB2 0.05 -0.12 0.11 -0.04 1.87 1.88 3iqxA1 LYS 276 HB3 0.04 0.11 -0.02 -0.04 1.79 1.89 3iqxA1 LYS 276 HG2 0.09 0.07 0.07 -0.04 1.46 1.65 3iqxA1 LYS 276 HG3 0.08 -0.05 0.08 -0.04 1.46 1.52 3iqxA1 LYS 276 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 3iqxA1 LYS 276 HD3 0.04 0.06 0.03 -0.04 1.68 1.76 3iqxA1 LYS 276 HE2 0.08 0.03 0.02 -0.04 2.99 3.09 3iqxA1 LYS 276 HE3 0.06 -0.05 0.02 -0.04 2.99 2.98 3iqxA1 PRO 277 HA 0.02 0.04 0.35 -0.51 4.44 4.34 3iqxA1 PRO 277 HB2 0.00 -0.03 -0.06 -0.04 2.28 2.16 3iqxA1 PRO 277 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 3iqxA1 PRO 277 HG2 -0.01 -0.05 0.08 -0.04 2.03 2.01 3iqxA1 PRO 277 HG3 -0.02 0.39 0.04 -0.04 2.03 2.40 3iqxA1 PRO 277 HD2 0.02 -0.01 0.22 -0.04 3.68 3.87 3iqxA1 PRO 277 HD3 0.02 0.34 0.17 -0.04 3.65 4.14 3iqxA1 GLY 278 H 0.02 0.15 0.11 -0.55 8.43 8.16 3iqxA1 GLY 278 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 3iqxA1 GLY 278 HA3 0.01 0.13 0.49 -0.51 4.01 4.12 3iqxA1 SER 279 H 0.03 0.40 -0.49 -0.55 8.46 7.85 3iqxA1 SER 279 HA 0.02 0.08 0.63 -0.75 4.49 4.47 3iqxA1 SER 279 HB2 0.03 0.32 0.01 -0.04 3.95 4.26 3iqxA1 SER 279 HB3 0.03 -0.10 -0.18 -0.04 3.93 3.64 3iqxA1 ASP 280 H 0.02 0.25 0.19 -0.55 8.40 8.31 3iqxA1 ASP 280 HA 0.02 0.12 0.72 -0.75 4.63 4.73 3iqxA1 ASP 280 HB2 0.01 -0.00 0.07 -0.04 2.71 2.74 3iqxA1 ASP 280 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 3iqxA1 CYS 281 H 0.02 0.19 -0.13 -0.55 8.50 8.03 3iqxA1 CYS 281 HA 0.01 0.11 0.60 -0.75 4.58 4.55 3iqxA1 CYS 281 HB2 0.02 0.22 -0.19 -0.04 2.97 2.98 3iqxA1 CYS 281 HB3 0.02 0.01 -0.09 -0.04 2.97 2.88 3iqxA1 GLU 282 H 0.01 0.24 0.09 -0.55 8.60 8.39 3iqxA1 GLU 282 HA 0.01 0.07 0.32 -0.75 4.29 3.93 3iqxA1 GLU 282 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 3iqxA1 GLU 282 HB3 0.01 0.08 0.12 -0.04 1.99 2.15 3iqxA1 GLU 282 HG2 0.01 -0.02 0.18 -0.04 2.34 2.46 3iqxA1 GLU 282 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 3iqxA1 GLN 283 H 0.01 0.09 -0.13 -0.55 8.47 7.90 3iqxA1 GLN 283 HA 0.01 0.04 0.26 -0.75 4.36 3.92 3iqxA1 GLN 283 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 3iqxA1 GLN 283 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 3iqxA1 GLN 283 HG2 0.01 0.01 0.04 -0.04 2.40 2.41 3iqxA1 GLN 283 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 3iqxA1 GLN 283 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 3iqxA1 GLN 283 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3iqxA1 CYS 284 H 0.02 0.11 -0.06 -0.55 8.50 8.02 3iqxA1 CYS 284 HA 0.02 0.04 0.43 -0.75 4.58 4.32 3iqxA1 CYS 284 HB2 0.03 0.05 0.07 -0.04 2.97 3.08 3iqxA1 CYS 284 HB3 0.04 0.03 0.01 -0.04 2.97 3.00 3iqxA1 THR 285 H 0.02 0.51 -0.21 -0.55 8.28 8.04 3iqxA1 THR 285 HA 0.02 0.06 0.36 -0.75 4.39 4.08 3iqxA1 THR 285 HB 0.01 0.11 0.18 -0.04 4.32 4.58 3iqxA1 THR 285 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 3iqxA1 ALA 286 H 0.01 0.62 0.13 -0.55 8.40 8.61 3iqxA1 ALA 286 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 3iqxA1 ALA 286 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3iqxA1 ARG 287 H 0.01 0.59 -0.30 -0.55 8.46 8.20 3iqxA1 ARG 287 HA 0.00 -0.03 0.42 -0.75 4.34 3.98 3iqxA1 ARG 287 HB2 0.01 0.16 0.22 -0.04 1.90 2.25 3iqxA1 ARG 287 HB3 0.00 -0.00 -0.03 -0.04 1.80 1.73 3iqxA1 ARG 287 HG2 0.02 -0.03 0.04 -0.04 1.67 1.65 3iqxA1 ARG 287 HG3 0.01 -0.05 0.03 -0.04 1.67 1.63 3iqxA1 ARG 287 HD2 0.01 0.00 -0.13 -0.04 3.22 3.07 3iqxA1 ARG 287 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 3iqxA1 ARG 288 H 0.01 0.70 0.10 -0.55 8.46 8.72 3iqxA1 ARG 288 HA -0.02 0.03 0.54 -0.75 4.34 4.14 3iqxA1 ARG 288 HB2 0.02 0.21 0.28 -0.04 1.90 2.36 3iqxA1 ARG 288 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 3iqxA1 ARG 288 HG2 -0.02 0.29 0.33 -0.04 1.67 2.23 3iqxA1 ARG 288 HG3 0.06 -0.08 0.14 -0.04 1.67 1.74 3iqxA1 ARG 288 HD2 0.06 -0.02 0.06 -0.04 3.22 3.28 3iqxA1 ARG 288 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 3iqxA1 ARG 289 H 0.00 0.66 -0.24 -0.55 8.46 8.32 3iqxA1 ARG 289 HA -0.01 -0.02 0.46 -0.75 4.34 4.02 3iqxA1 ARG 289 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.92 3iqxA1 ARG 289 HB3 -0.01 0.32 0.30 -0.04 1.80 2.36 3iqxA1 ARG 289 HG2 -0.03 -0.02 -0.14 -0.04 1.67 1.44 3iqxA1 ARG 289 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 3iqxA1 ARG 289 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3iqxA1 ARG 289 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3iqxA1 MET 290 H -0.02 0.67 0.15 -0.55 8.47 8.72 3iqxA1 MET 290 HA -0.10 -0.05 0.28 -0.75 4.52 3.90 3iqxA1 MET 290 HB2 -0.06 -0.09 0.11 -0.04 2.15 2.07 3iqxA1 MET 290 HB3 -0.02 0.07 0.19 -0.04 2.03 2.22 3iqxA1 MET 290 HG2 0.02 -0.08 0.05 -0.04 2.63 2.57 3iqxA1 MET 290 HG3 0.01 0.21 0.15 -0.04 2.56 2.89 3iqxA1 MET 290 HE3 0.10 0.02 0.03 -0.04 2.10 2.21 3iqxA1 GLN 291 H -0.00 0.80 -0.08 -0.55 8.47 8.64 3iqxA1 GLN 291 HA 0.17 -0.02 0.53 -0.75 4.36 4.28 3iqxA1 GLN 291 HB2 -0.00 0.04 0.20 -0.04 2.15 2.34 3iqxA1 GLN 291 HB3 0.04 -0.08 0.07 -0.04 2.02 2.01 3iqxA1 GLN 291 HG2 0.05 -0.04 0.07 -0.04 2.40 2.44 3iqxA1 GLN 291 HG3 0.00 0.21 -0.03 -0.04 2.39 2.53 3iqxA1 GLN 291 HE21 -0.02 0.20 -0.02 -0.04 6.97 7.10 3iqxA1 GLN 291 HE22 0.03 0.02 0.05 -0.04 7.69 7.76 3iqxA1 LYS 292 H -0.00 0.59 0.12 -0.55 8.42 8.58 3iqxA1 LYS 292 HA 0.03 -0.07 0.44 -0.75 4.32 3.96 3iqxA1 LYS 292 HB2 0.00 0.63 0.37 -0.04 1.87 2.84 3iqxA1 LYS 292 HB3 -0.01 -0.01 0.20 -0.04 1.79 1.93 3iqxA1 LYS 292 HG2 0.03 -0.05 0.09 -0.04 1.46 1.50 3iqxA1 LYS 292 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 3iqxA1 LYS 292 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 3iqxA1 LYS 292 HD3 0.02 -0.06 -0.25 -0.04 1.68 1.34 3iqxA1 LYS 292 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3iqxA1 LYS 292 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3iqxA1 LYS 293 H -0.05 0.52 -0.20 -0.55 8.42 8.14 3iqxA1 LYS 293 HA -0.03 -0.03 0.38 -0.75 4.32 3.89 3iqxA1 LYS 293 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.75 3iqxA1 LYS 293 HB3 -0.21 0.25 0.08 -0.04 1.79 1.86 3iqxA1 LYS 293 HG2 -0.23 0.06 -0.62 -0.04 1.46 0.62 3iqxA1 LYS 293 HG3 -0.11 -0.05 -0.10 -0.04 1.46 1.16 3iqxA1 LYS 293 HD2 -0.20 -0.04 -0.01 -0.04 1.69 1.40 3iqxA1 LYS 293 HD3 -0.50 0.16 0.06 -0.04 1.68 1.36 3iqxA1 LYS 293 HE2 -0.78 -0.02 -0.05 -0.04 2.99 2.10 3iqxA1 LYS 293 HE3 -0.12 -0.02 -0.05 -0.04 2.99 2.76 3iqxA1 TYR 294 H -0.15 0.34 -0.07 -0.55 8.29 7.86 3iqxA1 TYR 294 HA 0.03 -0.04 0.52 -0.75 4.56 4.31 3iqxA1 TYR 294 HB2 0.02 0.36 0.27 -0.04 3.06 3.66 3iqxA1 TYR 294 HB3 0.03 -0.10 -0.02 -0.04 2.98 2.85 3iqxA1 TYR 294 HD2 0.04 0.04 0.01 -0.04 7.15 7.20 3iqxA1 TYR 294 HE2 0.10 0.00 -0.07 -0.04 6.85 6.84 3iqxA1 LEU 295 H 0.15 0.48 -0.05 -0.55 8.37 8.40 3iqxA1 LEU 295 HA 0.08 -0.05 0.34 -0.75 4.35 3.96 3iqxA1 LEU 295 HB2 0.07 0.00 0.05 -0.04 1.64 1.73 3iqxA1 LEU 295 HB3 0.06 0.04 0.13 -0.04 1.64 1.83 3iqxA1 LEU 295 HG 0.06 -0.04 -0.04 -0.04 1.64 1.58 3iqxA1 LEU 295 HD13 0.07 0.01 -0.04 -0.04 0.93 0.92 3iqxA1 LEU 295 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.80 3iqxA1 ASP 296 H 0.05 0.66 0.02 -0.55 8.40 8.58 3iqxA1 ASP 296 HA 0.04 -0.02 0.37 -0.75 4.63 4.26 3iqxA1 ASP 296 HB2 0.02 0.18 0.11 -0.04 2.71 2.98 3iqxA1 ASP 296 HB3 0.02 -0.06 -0.02 -0.04 2.70 2.60 3iqxA1 GLN 297 H 0.05 0.42 -0.36 -0.55 8.47 8.04 3iqxA1 GLN 297 HA -0.00 -0.05 0.53 -0.75 4.36 4.09 3iqxA1 GLN 297 HB2 0.08 0.15 0.28 -0.04 2.15 2.61 3iqxA1 GLN 297 HB3 0.02 -0.11 0.05 -0.04 2.02 1.94 3iqxA1 GLN 297 HG2 0.04 -0.04 0.12 -0.04 2.40 2.48 3iqxA1 GLN 297 HG3 0.11 0.07 0.23 -0.04 2.39 2.76 3iqxA1 GLN 297 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.90 3iqxA1 GLN 297 HE22 0.03 0.04 -0.06 -0.04 7.69 7.66 3iqxA1 ILE 298 H 0.05 0.52 0.14 -0.55 8.25 8.41 3iqxA1 ILE 298 HA -0.02 -0.07 0.26 -0.75 4.18 3.60 3iqxA1 ILE 298 HB 0.07 0.07 0.05 -0.04 1.89 2.04 3iqxA1 ILE 298 HG12 0.07 0.39 0.12 -0.04 1.49 2.03 3iqxA1 ILE 298 HG13 0.07 -0.09 -0.06 -0.04 1.21 1.09 3iqxA1 ILE 298 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.90 3iqxA1 ILE 298 HD13 0.03 -0.05 -0.08 -0.04 0.88 0.74 3iqxA1 GLU 299 H 0.05 0.63 -0.35 -0.55 8.60 8.38 3iqxA1 GLU 299 HA 0.08 -0.02 0.32 -0.75 4.29 3.92 3iqxA1 GLU 299 HB2 0.04 0.24 0.16 -0.04 2.09 2.49 3iqxA1 GLU 299 HB3 0.05 -0.05 0.00 -0.04 1.99 1.95 3iqxA1 GLU 299 HG2 0.06 0.03 -0.07 -0.04 2.34 2.32 3iqxA1 GLU 299 HG3 0.05 -0.09 -0.15 -0.04 2.34 2.11 3iqxA1 GLU 300 H -0.00 0.57 0.11 -0.55 8.60 8.73 3iqxA1 GLU 300 HA 0.01 -0.02 0.38 -0.75 4.29 3.90 3iqxA1 GLU 300 HB2 -0.02 0.09 0.30 -0.04 2.09 2.42 3iqxA1 GLU 300 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.91 3iqxA1 GLU 300 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 3iqxA1 GLU 300 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 3iqxA1 LEU 301 H -0.14 0.42 -0.05 -0.55 8.37 8.06 3iqxA1 LEU 301 HA -0.15 -0.02 0.38 -0.75 4.35 3.80 3iqxA1 LEU 301 HB2 -0.55 0.11 0.06 -0.04 1.64 1.22 3iqxA1 LEU 301 HB3 -1.32 -0.02 -0.10 -0.04 1.64 0.17 3iqxA1 LEU 301 HG -0.18 -0.04 0.01 -0.04 1.64 1.39 3iqxA1 LEU 301 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.55 3iqxA1 LEU 301 HD23 -0.22 -0.01 -0.01 -0.04 0.89 0.61 3iqxA1 TYR 302 H -0.04 0.71 -0.05 -0.55 8.29 8.36 3iqxA1 TYR 302 HA 0.19 0.16 0.79 -0.75 4.56 4.95 3iqxA1 TYR 302 HB2 0.09 0.09 -0.02 -0.04 3.06 3.17 3iqxA1 TYR 302 HB3 0.37 -0.07 0.03 -0.04 2.98 3.27 3iqxA1 TYR 302 HD2 0.08 0.05 -0.14 -0.04 7.15 7.10 3iqxA1 TYR 302 HE2 -0.02 -0.04 -0.10 -0.04 6.85 6.65 3iqxA1 ASP 303 H 0.11 0.82 0.04 -0.55 8.40 8.82 3iqxA1 ASP 303 HA 0.13 -0.02 0.48 -0.75 4.63 4.45 3iqxA1 ASP 303 HB2 0.06 0.46 0.26 -0.04 2.71 3.45 3iqxA1 ASP 303 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 3iqxA1 GLU 304 H 0.10 0.15 -0.25 -0.55 8.60 8.04 3iqxA1 GLU 304 HA 0.04 0.30 0.19 -0.75 4.29 4.06 3iqxA1 GLU 304 HB2 0.05 -0.01 -0.02 -0.04 2.09 2.07 3iqxA1 GLU 304 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 3iqxA1 GLU 304 HG2 0.03 0.12 0.01 -0.04 2.34 2.46 3iqxA1 GLU 304 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 3iqxA1 GLU 305 H 0.13 0.39 -0.43 -0.55 8.60 8.15 3iqxA1 GLU 305 HA -0.10 0.16 0.73 -0.75 4.29 4.32 3iqxA1 GLU 305 HB2 -0.36 -0.02 0.04 -0.04 2.09 1.71 3iqxA1 GLU 305 HB3 -0.14 -0.01 0.09 -0.04 1.99 1.90 3iqxA1 GLU 305 HG2 0.02 0.01 -0.64 -0.04 2.34 1.69 3iqxA1 GLU 305 HG3 0.11 0.03 -0.13 -0.04 2.34 2.31 3iqxA1 PHE 306 H 0.19 0.55 0.12 -0.55 8.34 8.65 3iqxA1 PHE 306 HA 0.12 0.31 0.95 -0.75 4.62 5.24 3iqxA1 PHE 306 HB2 0.09 0.05 -0.03 -0.04 3.15 3.21 3iqxA1 PHE 306 HB3 0.04 -0.05 -0.34 -0.04 3.06 2.68 3iqxA1 PHE 306 HD2 0.03 -0.18 -0.42 -0.04 7.28 6.67 3iqxA1 PHE 306 HE2 -0.08 0.00 -0.36 -0.04 7.38 6.90 3iqxA1 PHE 306 HZ -0.08 0.00 0.06 -0.04 7.32 7.26 3iqxA1 ASN 307 H 0.29 0.41 0.26 -0.55 8.53 8.94 3iqxA1 ASN 307 HA 0.13 0.25 0.74 -0.75 4.76 5.13 3iqxA1 ASN 307 HB2 0.18 -0.17 0.23 -0.04 2.88 3.09 3iqxA1 ASN 307 HB3 0.12 0.09 0.13 -0.04 2.79 3.09 3iqxA1 ASN 307 HD21 0.11 -0.07 0.06 -0.04 7.03 7.10 3iqxA1 ASN 307 HD22 0.15 0.09 0.17 -0.04 7.74 8.10 3iqxA1 VAL 308 H 0.12 0.33 0.11 -0.55 8.24 8.26 3iqxA1 VAL 308 HA 0.10 0.07 0.86 -0.75 4.13 4.40 3iqxA1 VAL 308 HB 0.10 -0.02 0.18 -0.04 2.12 2.35 3iqxA1 VAL 308 HG13 0.10 -0.03 -0.12 -0.04 0.97 0.88 3iqxA1 VAL 308 HG23 0.18 0.05 -0.12 -0.04 0.95 1.02 3iqxA1 VAL 309 H 0.07 0.73 0.24 -0.55 8.24 8.74 3iqxA1 VAL 309 HA 0.07 0.26 0.59 -0.75 4.13 4.29 3iqxA1 VAL 309 HB 0.05 -0.11 0.00 -0.04 2.12 2.02 3iqxA1 VAL 309 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 3iqxA1 VAL 309 HG23 0.06 0.03 -0.41 -0.04 0.95 0.59 3iqxA1 LYS 310 H 0.08 0.32 0.25 -0.55 8.42 8.52 3iqxA1 LYS 310 HA 0.10 0.25 0.98 -0.75 4.32 4.90 3iqxA1 LYS 310 HB2 0.15 0.07 0.18 -0.04 1.87 2.22 3iqxA1 LYS 310 HB3 0.26 -0.05 -0.01 -0.04 1.79 1.95 3iqxA1 LYS 310 HG2 0.12 -0.09 -0.04 -0.04 1.46 1.40 3iqxA1 LYS 310 HG3 0.10 0.08 -0.35 -0.04 1.46 1.24 3iqxA1 LYS 310 HD2 0.13 0.02 0.01 -0.04 1.69 1.80 3iqxA1 LYS 310 HD3 0.10 -0.08 -0.06 -0.04 1.68 1.60 3iqxA1 LYS 310 HE2 0.09 -0.10 -0.23 -0.04 2.99 2.71 3iqxA1 LYS 310 HE3 0.09 0.11 0.04 -0.04 2.99 3.18 3iqxA1 MET 311 H 0.10 0.45 0.30 -0.55 8.47 8.78 3iqxA1 MET 311 HA 0.03 0.25 0.98 -0.75 4.52 5.03 3iqxA1 MET 311 HB2 0.09 -0.19 0.07 -0.04 2.15 2.07 3iqxA1 MET 311 HB3 -0.18 0.05 -0.01 -0.04 2.03 1.85 3iqxA1 MET 311 HG2 0.01 -0.00 -0.57 -0.04 2.63 2.03 3iqxA1 MET 311 HG3 -0.01 -0.07 -0.22 -0.04 2.56 2.21 3iqxA1 MET 311 HE3 -0.96 0.00 -0.09 -0.04 2.10 1.01 3iqxA1 PRO 312 HA 0.36 0.14 0.39 -0.51 4.44 4.82 3iqxA1 PRO 312 HB2 -0.03 0.06 -0.12 -0.04 2.28 2.15 3iqxA1 PRO 312 HB3 0.12 0.04 0.04 -0.04 2.02 2.18 3iqxA1 PRO 312 HG2 -0.20 -0.02 0.03 -0.04 2.03 1.80 3iqxA1 PRO 312 HG3 -1.06 0.06 0.06 -0.04 2.03 1.04 3iqxA1 PRO 312 HD2 -0.22 0.10 0.23 -0.04 3.68 3.75 3iqxA1 PRO 312 HD3 -0.04 0.22 0.19 -0.04 3.65 3.98 3iqxA1 LEU 313 H 0.10 0.52 0.18 -0.55 8.37 8.63 3iqxA1 LEU 313 HA 0.08 -0.00 0.65 -0.75 4.35 4.33 3iqxA1 LEU 313 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 3iqxA1 LEU 313 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 3iqxA1 LEU 313 HG 0.02 0.14 -0.53 -0.04 1.64 1.23 3iqxA1 LEU 313 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 3iqxA1 LEU 313 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 3iqxA1 LEU 314 H 0.04 0.11 0.13 -0.55 8.37 8.10 3iqxA1 LEU 314 HA 0.03 0.12 0.52 -0.75 4.35 4.27 3iqxA1 LEU 314 HB2 -0.02 0.04 0.05 -0.04 1.64 1.67 3iqxA1 LEU 314 HB3 -0.00 -0.10 0.01 -0.04 1.64 1.50 3iqxA1 LEU 314 HG 0.02 -0.01 -0.05 -0.04 1.64 1.55 3iqxA1 LEU 314 HD13 0.17 -0.05 -0.28 -0.04 0.93 0.73 3iqxA1 LEU 314 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 3iqxA1 VAL 315 H 0.01 0.09 0.14 -0.55 8.24 7.94 3iqxA1 VAL 315 HA 0.01 0.07 0.40 -0.75 4.13 3.86 3iqxA1 VAL 315 HB 0.00 0.00 -0.02 -0.04 2.12 2.06 3iqxA1 VAL 315 HG13 0.02 0.00 0.05 -0.04 0.97 1.00 3iqxA1 VAL 315 HG23 0.01 -0.01 0.13 -0.04 0.95 1.04 3iqxA1 GLU 316 H -0.01 0.02 -0.07 -0.55 8.60 7.99 3iqxA1 GLU 316 HA -0.02 0.13 0.57 -0.75 4.29 4.21 3iqxA1 GLU 316 HB2 -0.02 0.00 0.06 -0.04 2.09 2.08 3iqxA1 GLU 316 HB3 -0.03 0.04 0.10 -0.04 1.99 2.05 3iqxA1 GLU 316 HG2 -0.01 -0.11 -0.11 -0.04 2.34 2.08 3iqxA1 GLU 316 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 3iqxA1 GLU 317 H -0.04 0.05 0.13 -0.55 8.60 8.19 3iqxA1 GLU 317 HA -0.08 0.08 0.40 -0.75 4.29 3.93 3iqxA1 GLU 317 HB2 -0.05 -0.03 0.04 -0.04 2.09 2.01 3iqxA1 GLU 317 HB3 -0.08 0.02 -0.14 -0.04 1.99 1.75 3iqxA1 GLU 317 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 3iqxA1 GLU 317 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 3iqxA1 VAL 318 H -0.17 0.10 0.10 -0.55 8.24 7.72 3iqxA1 VAL 318 HA -0.15 0.16 0.77 -0.75 4.13 4.16 3iqxA1 VAL 318 HB -0.35 -0.08 0.20 -0.04 2.12 1.84 3iqxA1 VAL 318 HG13 -0.34 0.02 -0.15 -0.04 0.97 0.47 3iqxA1 VAL 318 HG23 -0.57 0.02 -0.00 -0.04 0.95 0.36 3iqxA1 ARG 319 H -0.10 0.31 0.05 -0.55 8.46 8.17 3iqxA1 ARG 319 HA -0.15 0.28 0.87 -0.75 4.34 4.59 3iqxA1 ARG 319 HB2 -0.06 -0.04 -0.10 -0.04 1.90 1.66 3iqxA1 ARG 319 HB3 -0.07 0.05 0.05 -0.04 1.80 1.79 3iqxA1 ARG 319 HG2 -0.08 0.06 -0.15 -0.04 1.67 1.46 3iqxA1 ARG 319 HG3 -0.08 -0.17 -0.58 -0.04 1.67 0.80 3iqxA1 ARG 319 HD2 -0.05 -0.05 -0.10 -0.04 3.22 2.98 3iqxA1 ARG 319 HD3 -0.05 -0.02 -0.09 -0.04 3.22 3.02 3iqxA1 GLY 320 H -0.12 0.47 0.11 -0.55 8.43 8.33 3iqxA1 GLY 320 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 3iqxA1 GLY 320 HA3 -0.03 0.08 0.72 -0.51 4.01 4.26 3iqxA1 LYS 321 H 0.09 0.24 0.15 -0.55 8.42 8.35 3iqxA1 LYS 321 HA 0.20 0.10 0.36 -0.75 4.32 4.22 3iqxA1 LYS 321 HB2 0.37 0.13 0.12 -0.04 1.87 2.45 3iqxA1 LYS 321 HB3 0.08 -0.08 0.19 -0.04 1.79 1.94 3iqxA1 LYS 321 HG2 0.05 -0.04 -0.39 -0.04 1.46 1.04 3iqxA1 LYS 321 HG3 0.14 0.05 -0.04 -0.04 1.46 1.57 3iqxA1 LYS 321 HD2 -0.28 0.13 0.07 -0.04 1.69 1.57 3iqxA1 LYS 321 HD3 -0.11 -0.09 0.01 -0.04 1.68 1.44 3iqxA1 LYS 321 HE2 -0.88 0.08 0.01 -0.04 2.99 2.16 3iqxA1 LYS 321 HE3 -0.41 0.03 0.12 -0.04 2.99 2.69 3iqxA1 GLU 322 H 0.02 0.05 -0.13 -0.55 8.60 8.00 3iqxA1 GLU 322 HA 0.03 0.09 0.14 -0.75 4.29 3.79 3iqxA1 GLU 322 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 3iqxA1 GLU 322 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 3iqxA1 GLU 322 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 3iqxA1 GLU 322 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 3iqxA1 ARG 323 H -0.02 0.11 -0.19 -0.55 8.46 7.82 3iqxA1 ARG 323 HA 0.01 -0.01 0.30 -0.75 4.34 3.88 3iqxA1 ARG 323 HB2 -0.06 0.45 0.13 -0.04 1.90 2.37 3iqxA1 ARG 323 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.68 3iqxA1 ARG 323 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 3iqxA1 ARG 323 HG3 -0.02 -0.04 0.13 -0.04 1.67 1.69 3iqxA1 ARG 323 HD2 -0.03 -0.07 0.05 -0.04 3.22 3.13 3iqxA1 ARG 323 HD3 -0.05 0.00 0.15 -0.04 3.22 3.28 3iqxA1 LEU 324 H -0.05 0.68 -0.38 -0.55 8.37 8.07 3iqxA1 LEU 324 HA 0.01 -0.04 0.33 -0.75 4.35 3.90 3iqxA1 LEU 324 HB2 -0.11 0.07 -0.01 -0.04 1.64 1.55 3iqxA1 LEU 324 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.38 3iqxA1 LEU 324 HG -0.19 0.02 -0.29 -0.04 1.64 1.13 3iqxA1 LEU 324 HD13 -0.62 -0.01 -0.20 -0.04 0.93 0.05 3iqxA1 LEU 324 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.64 3iqxA1 GLU 325 H 0.08 0.75 -0.12 -0.55 8.60 8.77 3iqxA1 GLU 325 HA 0.12 0.00 0.35 -0.75 4.29 4.01 3iqxA1 GLU 325 HB2 0.07 0.10 0.18 -0.04 2.09 2.40 3iqxA1 GLU 325 HB3 0.09 -0.03 -0.02 -0.04 1.99 1.99 3iqxA1 GLU 325 HG2 0.26 -0.05 -0.00 -0.04 2.34 2.50 3iqxA1 GLU 325 HG3 0.15 0.04 -0.07 -0.04 2.34 2.41 3iqxA1 LYS 326 H 0.06 0.38 -0.10 -0.55 8.42 8.20 3iqxA1 LYS 326 HA 0.05 -0.01 0.24 -0.75 4.32 3.85 3iqxA1 LYS 326 HB2 0.07 0.04 0.17 -0.04 1.87 2.10 3iqxA1 LYS 326 HB3 0.04 -0.03 0.01 -0.04 1.79 1.76 3iqxA1 LYS 326 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3iqxA1 LYS 326 HG3 0.04 0.19 0.07 -0.04 1.46 1.71 3iqxA1 LYS 326 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 3iqxA1 LYS 326 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 3iqxA1 LYS 326 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3iqxA1 LYS 326 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 3iqxA1 PHE 327 H 0.18 0.44 -0.02 -0.55 8.34 8.40 3iqxA1 PHE 327 HA -0.04 -0.05 0.38 -0.75 4.62 4.16 3iqxA1 PHE 327 HB2 -0.03 0.02 0.13 -0.04 3.15 3.23 3iqxA1 PHE 327 HB3 -0.02 0.08 0.12 -0.04 3.06 3.20 3iqxA1 PHE 327 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.17 3iqxA1 PHE 327 HE2 -0.02 0.08 -0.05 -0.04 7.38 7.34 3iqxA1 PHE 327 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 3iqxA1 SER 328 H 0.15 0.77 -0.22 -0.55 8.46 8.62 3iqxA1 SER 328 HA 0.02 -0.14 0.13 -0.75 4.49 3.74 3iqxA1 SER 328 HB2 0.05 0.04 0.06 -0.04 3.95 4.05 3iqxA1 SER 328 HB3 0.10 -0.10 0.18 -0.04 3.93 4.07 3iqxA1 GLU 329 H 0.02 0.64 -0.26 -0.55 8.60 8.45 3iqxA1 GLU 329 HA 0.01 -0.03 0.40 -0.75 4.29 3.91 3iqxA1 GLU 329 HB2 -0.01 0.12 0.17 -0.04 2.09 2.34 3iqxA1 GLU 329 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.88 3iqxA1 GLU 329 HG2 0.03 0.18 0.03 -0.04 2.34 2.54 3iqxA1 GLU 329 HG3 0.02 -0.10 0.01 -0.04 2.34 2.23 3iqxA1 MET 330 H -0.11 0.56 0.03 -0.55 8.47 8.40 3iqxA1 MET 330 HA -0.02 0.21 0.27 -0.75 4.52 4.23 3iqxA1 MET 330 HB2 -0.34 0.17 0.17 -0.04 2.15 2.11 3iqxA1 MET 330 HB3 -0.15 -0.03 0.05 -0.04 2.03 1.86 3iqxA1 MET 330 HG2 0.03 0.02 0.09 -0.04 2.63 2.73 3iqxA1 MET 330 HG3 -0.07 -0.00 0.08 -0.04 2.56 2.52 3iqxA1 MET 330 HE3 -0.30 0.03 0.06 -0.04 2.10 1.85 3iqxA1 LEU 331 H -0.12 0.36 -0.53 -0.55 8.37 7.53 3iqxA1 LEU 331 HA -0.05 -0.04 0.32 -0.75 4.35 3.82 3iqxA1 LEU 331 HB2 -0.05 0.31 0.14 -0.04 1.64 2.00 3iqxA1 LEU 331 HB3 -0.01 -0.03 -0.12 -0.04 1.64 1.44 3iqxA1 LEU 331 HG 0.00 -0.08 -0.06 -0.04 1.64 1.46 3iqxA1 LEU 331 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 3iqxA1 LEU 331 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 3iqxA1 ILE 332 H -0.01 0.65 -0.27 -0.55 8.25 8.06 3iqxA1 ILE 332 HA 0.02 -0.16 0.64 -0.75 4.18 3.92 3iqxA1 ILE 332 HB 0.01 0.16 0.13 -0.04 1.89 2.15 3iqxA1 ILE 332 HG12 0.01 0.06 -0.13 -0.04 1.49 1.39 3iqxA1 ILE 332 HG13 0.02 0.02 -0.10 -0.04 1.21 1.10 3iqxA1 ILE 332 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 3iqxA1 ILE 332 HD13 0.02 -0.01 -0.39 -0.04 0.88 0.46 3iqxA1 LYS 333 H 0.00 0.48 0.06 -0.55 8.42 8.41 3iqxA1 LYS 333 HA 0.02 0.18 0.78 -0.75 4.32 4.54 3iqxA1 LYS 333 HB2 0.02 -0.05 0.06 -0.04 1.87 1.85 3iqxA1 LYS 333 HB3 0.01 0.00 -0.04 -0.04 1.79 1.72 3iqxA1 LYS 333 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 3iqxA1 LYS 333 HG3 0.01 0.08 -0.99 -0.04 1.46 0.52 3iqxA1 LYS 333 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.52 3iqxA1 LYS 333 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 3iqxA1 LYS 333 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 3iqxA1 LYS 333 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 3iqxA1 PRO 334 HA 0.05 0.11 0.28 -0.51 4.44 4.37 3iqxA1 PRO 334 HB2 0.01 -0.07 -0.00 -0.04 2.28 2.17 3iqxA1 PRO 334 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 3iqxA1 PRO 334 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 3iqxA1 PRO 334 HG3 0.03 0.21 0.01 -0.04 2.03 2.24 3iqxA1 PRO 334 HD2 0.01 0.04 0.05 -0.04 3.68 3.75 3iqxA1 PRO 334 HD3 0.02 0.21 0.08 -0.04 3.65 3.93 3iqxA1 PHE 335 H 0.17 0.17 0.19 -0.55 8.34 8.31 3iqxA1 PHE 335 HA -0.09 0.02 0.71 -0.75 4.62 4.51 3iqxA1 PHE 335 HB2 -0.07 0.00 0.23 -0.04 3.15 3.27 3iqxA1 PHE 335 HB3 -0.09 0.01 0.17 -0.04 3.06 3.12 3iqxA1 PHE 335 HD2 -0.36 0.02 0.01 -0.04 7.28 6.90 3iqxA1 PHE 335 HE2 -0.37 -0.03 -0.02 -0.04 7.38 6.92 3iqxA1 PHE 335 HZ -0.11 -0.03 -0.02 -0.04 7.32 7.12 3iqxA1 VAL 336 H -0.30 0.17 -0.03 -0.55 8.24 7.52 3iqxA1 VAL 336 HA -0.29 0.16 0.39 -0.75 4.13 3.63 3iqxA1 VAL 336 HB -0.12 -0.06 0.03 -0.04 2.12 1.93 3iqxA1 VAL 336 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.84 3iqxA1 VAL 336 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 3iqxA1 PRO 337 HA -0.30 0.14 0.74 -0.51 4.44 4.51 3iqxA1 PRO 337 HB2 -0.33 0.12 -0.02 -0.04 2.28 2.00 3iqxA1 PRO 337 HB3 -0.64 -0.03 0.04 -0.04 2.02 1.35 3iqxA1 PRO 337 HG2 -0.79 0.05 -0.01 -0.04 2.03 1.23 3iqxA1 PRO 337 HG3 -2.13 -0.01 -0.03 -0.04 2.03 -0.18 3iqxA1 PRO 337 HD2 -0.59 0.11 0.09 -0.04 3.68 3.24 3iqxA1 PRO 337 HD3 -1.12 0.10 -0.31 -0.04 3.65 2.27 3iqxA1 PRO 338 HA -0.07 0.25 0.49 -0.51 4.44 4.59 3iqxA1 PRO 338 HB2 -0.04 -0.02 0.08 -0.04 2.28 2.26 3iqxA1 PRO 338 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 3iqxA1 PRO 338 HG2 -0.06 0.01 0.04 -0.04 2.03 1.99 3iqxA1 PRO 338 HG3 -0.08 0.11 -0.07 -0.04 2.03 1.95 3iqxA1 PRO 338 HD2 -0.09 0.07 0.16 -0.04 3.68 3.77 3iqxA1 PRO 338 HD3 -0.14 0.18 0.24 -0.04 3.65 3.88