============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 9 1.000 26.939 -18.117 -3.685 -99.200 -91.000 HIS 11 0.900 23.922 -8.206 -8.413 -99.200 -91.000 PHE 12 1.000 30.385 -8.172 -1.746 -99.200 -91.000 HIS 13 0.900 19.826 -7.323 -0.526 -99.200 -91.000 PHE 17 1.000 28.031 -1.097 8.277 -99.200 -91.000 TRP 18 1.040 23.195 -6.592 14.327 -99.200 -91.000 TRP6 18 1.020 23.164 -8.522 15.684 -99.200 -91.000 PHE 28 1.000 30.464 9.059 10.409 -99.200 -91.000 TYR 29 0.840 28.423 4.397 8.003 -99.200 -91.000 PHE 35 1.000 26.473 4.445 1.864 -99.200 -91.000 TYR 40 0.840 12.073 3.341 11.292 -99.200 -91.000 HIS 53 0.900 17.159 4.489 11.592 -99.200 -91.000 PHE 62 1.000 27.654 0.618 3.868 -99.200 -91.000 TRP 71 1.040 18.800 -5.259 31.202 -99.200 -91.000 TRP6 71 1.020 21.046 -4.900 31.822 -99.200 -91.000 HIS 78 0.900 28.163 -8.216 16.801 -99.200 -91.000 HIS 82 0.900 32.204 -8.320 17.348 -99.200 -91.000 PHE 91 1.000 27.876 -13.278 -0.172 -99.200 -91.000 HIS 98 0.900 18.375 -27.213 -5.963 -99.200 -91.000 TRP 115 1.040 12.734 -16.134 6.674 -99.200 -91.000 TRP6 115 1.020 15.046 -15.979 7.106 -99.200 -91.000 PHE 121 1.000 4.769 -2.299 -2.300 -99.200 -91.000 PHE 126 1.000 14.937 -12.158 3.199 -99.200 -91.000 TYR 132 0.840 34.851 -13.250 8.076 -99.200 -91.000 HIS 137 0.900 28.816 -14.169 3.933 -99.200 -91.000 TYR 145 0.840 9.935 -6.498 -2.078 -99.200 -91.000 PHE 149 1.000 16.892 -3.397 1.974 -99.200 -91.000 PHE 153 1.000 14.021 -4.081 6.241 -99.200 -91.000 TYR 158 0.840 15.041 9.539 9.022 -99.200 -91.000 HIS 176 0.900 38.572 -4.730 -1.878 -99.200 -91.000 TRP 192 1.040 31.977 -21.297 6.303 -99.200 -91.000 TRP6 192 1.020 30.712 -19.903 4.884 -99.200 -91.000 TYR 193 0.840 33.674 -16.944 2.779 -99.200 -91.000 PHE 199 1.000 32.033 -17.243 -2.660 -99.200 -91.000 HIS 200 0.900 36.892 -18.666 -8.438 -99.200 -91.000 PHE 202 1.000 40.518 -12.156 -8.351 -99.200 -91.000 TRP 203 1.040 46.579 -16.915 -6.895 -99.200 -91.000 TRP6 203 1.020 45.538 -19.032 -6.963 -99.200 -91.000 TYR 214 0.840 32.498 -20.482 -12.859 -99.200 -91.000 TYR 232 0.840 39.198 -6.137 12.848 -99.200 -91.000 TYR 235 0.840 42.368 -1.706 20.647 -99.200 -91.000 HIS 243 0.900 39.944 -3.012 3.432 -99.200 -91.000 HIS 257 0.900 31.422 16.411 -5.621 -99.200 -91.000 PHE 265 1.000 38.822 10.361 2.216 -99.200 -91.000 TYR 272 0.840 52.159 7.011 -2.927 -99.200 -91.000 TYR 273 0.840 50.841 11.654 -3.880 -99.200 -91.000 TYR 303 0.840 53.102 1.671 -12.024 -99.200 -91.000 TYR 308 0.840 45.459 3.982 -14.152 -99.200 -91.000 PHE 313 1.000 43.141 1.930 1.904 -99.200 -91.000 PHE 324 1.000 40.845 0.158 6.968 -99.200 -91.000 HIS 331 0.900 40.925 4.180 -15.004 -99.200 -91.000 HIS 333 0.900 46.084 -3.464 -10.939 -99.200 -91.000 PHE 336 1.000 41.746 -7.502 -4.413 -99.200 -91.000 PHE 341 1.000 49.881 -3.655 2.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqiA1 GLY 8 HA2 0.06 -0.10 0.11 -0.51 4.01 3.57 1sqiA1 GLY 8 HA3 0.08 -0.01 0.18 -0.51 4.01 3.74 1sqiA1 PRO 9 HA -0.02 -0.04 0.41 -0.51 4.44 4.28 1sqiA1 PRO 9 HB2 -0.04 0.09 -0.08 -0.04 2.28 2.21 1sqiA1 PRO 9 HB3 -0.01 -0.05 0.07 -0.04 2.02 2.00 1sqiA1 PRO 9 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 1sqiA1 PRO 9 HG3 0.01 -0.02 0.05 -0.04 2.03 2.04 1sqiA1 PRO 9 HD2 0.06 0.14 0.13 -0.04 3.68 3.96 1sqiA1 PRO 9 HD3 0.04 0.05 0.14 -0.04 3.65 3.83 1sqiA1 LYS 10 H -0.17 0.03 0.17 -0.55 8.42 7.90 1sqiA1 LYS 10 HA -1.01 0.13 0.62 -0.75 4.32 3.30 1sqiA1 LYS 10 HB2 -0.57 -0.01 0.14 -0.04 1.87 1.39 1sqiA1 LYS 10 HB3 -0.26 -0.08 0.08 -0.04 1.79 1.49 1sqiA1 LYS 10 HG2 -0.41 0.26 -0.08 -0.04 1.46 1.19 1sqiA1 LYS 10 HG3 -0.98 -0.07 0.05 -0.04 1.46 0.42 1sqiA1 LYS 10 HD2 -0.09 -0.07 -0.00 -0.04 1.69 1.48 1sqiA1 LYS 10 HD3 -0.14 -0.01 -0.08 -0.04 1.68 1.41 1sqiA1 LYS 10 HE2 -0.03 -0.08 -0.02 -0.04 2.99 2.82 1sqiA1 LYS 10 HE3 -0.09 0.14 -0.03 -0.04 2.99 2.97 1sqiA1 PRO 11 HA -0.07 0.01 0.50 -0.51 4.44 4.37 1sqiA1 PRO 11 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.20 1sqiA1 PRO 11 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1sqiA1 PRO 11 HG2 0.08 -0.06 0.14 -0.04 2.03 2.14 1sqiA1 PRO 11 HG3 0.05 0.20 0.16 -0.04 2.03 2.40 1sqiA1 PRO 11 HD2 -0.40 -0.03 0.25 -0.04 3.68 3.45 1sqiA1 PRO 11 HD3 -0.30 0.32 0.33 -0.04 3.65 3.95 1sqiA1 GLU 12 H -0.06 0.10 0.16 -0.55 8.60 8.26 1sqiA1 GLU 12 HA -0.08 0.08 0.23 -0.75 4.29 3.76 1sqiA1 GLU 12 HB2 -0.07 -0.06 0.12 -0.04 2.09 2.05 1sqiA1 GLU 12 HB3 -0.08 -0.04 -0.10 -0.04 1.99 1.72 1sqiA1 GLU 12 HG2 -0.05 0.00 0.04 -0.04 2.34 2.29 1sqiA1 GLU 12 HG3 -0.05 0.04 0.09 -0.04 2.34 2.38 1sqiA1 ARG 13 H -0.07 0.16 -0.06 -0.55 8.46 7.93 1sqiA1 ARG 13 HA -0.11 0.15 0.90 -0.75 4.34 4.52 1sqiA1 ARG 13 HB2 -0.14 -0.02 -0.03 -0.04 1.90 1.67 1sqiA1 ARG 13 HB3 -0.24 -0.06 0.06 -0.04 1.80 1.51 1sqiA1 ARG 13 HG2 -0.21 0.09 -0.19 -0.04 1.67 1.31 1sqiA1 ARG 13 HG3 -0.14 -0.08 -0.17 -0.04 1.67 1.23 1sqiA1 ARG 13 HD2 -0.17 0.03 -0.03 -0.04 3.22 3.00 1sqiA1 ARG 13 HD3 -0.55 -0.05 -0.02 -0.04 3.22 2.55 1sqiA1 GLY 14 H -0.09 0.06 0.05 -0.55 8.43 7.90 1sqiA1 GLY 14 HA2 -0.14 0.11 0.40 -0.51 4.01 3.87 1sqiA1 GLY 14 HA3 -0.16 0.16 0.61 -0.51 4.01 4.12 1sqiA1 ARG 15 H -0.29 0.38 0.29 -0.55 8.46 8.28 1sqiA1 ARG 15 HA -0.10 0.15 0.66 -0.75 4.34 4.30 1sqiA1 ARG 15 HB2 -0.08 0.09 -0.23 -0.04 1.90 1.64 1sqiA1 ARG 15 HB3 -0.12 -0.14 0.04 -0.04 1.80 1.54 1sqiA1 ARG 15 HG2 -0.07 -0.01 -0.25 -0.04 1.67 1.30 1sqiA1 ARG 15 HG3 -0.01 0.04 0.03 -0.04 1.67 1.70 1sqiA1 ARG 15 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1sqiA1 ARG 15 HD3 -0.06 -0.06 -0.07 -0.04 3.22 3.00 1sqiA1 PHE 16 H 0.09 0.19 0.08 -0.55 8.34 8.14 1sqiA1 PHE 16 HA -0.09 0.17 0.90 -0.75 4.62 4.85 1sqiA1 PHE 16 HB2 -0.24 -0.08 0.19 -0.04 3.15 2.97 1sqiA1 PHE 16 HB3 -0.35 0.04 0.01 -0.04 3.06 2.72 1sqiA1 PHE 16 HD2 -0.00 -0.05 -0.03 -0.04 7.28 7.16 1sqiA1 PHE 16 HE2 0.13 0.13 -0.06 -0.04 7.38 7.54 1sqiA1 PHE 16 HZ 0.04 0.07 -0.03 -0.04 7.32 7.36 1sqiA1 LEU 17 H -0.12 0.30 0.08 -0.55 8.37 8.08 1sqiA1 LEU 17 HA -0.19 -0.00 0.29 -0.75 4.35 3.70 1sqiA1 LEU 17 HB2 -0.49 0.01 0.09 -0.04 1.64 1.21 1sqiA1 LEU 17 HB3 -0.77 0.01 -0.03 -0.04 1.64 0.81 1sqiA1 LEU 17 HG -0.16 -0.06 -0.12 -0.04 1.64 1.26 1sqiA1 LEU 17 HD13 -0.11 -0.00 -0.14 -0.04 0.93 0.64 1sqiA1 LEU 17 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 1sqiA1 HIS 18 H -0.16 0.27 0.13 -0.55 8.41 8.10 1sqiA1 HIS 18 HA -0.02 0.24 0.71 -0.75 4.63 4.81 1sqiA1 HIS 18 HB2 0.15 0.18 -0.18 -0.04 3.26 3.38 1sqiA1 HIS 18 HB3 0.10 0.05 0.13 -0.04 3.20 3.43 1sqiA1 HIS 18 HD2 0.11 -0.01 -0.06 -0.04 6.97 6.96 1sqiA1 HIS 18 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 1sqiA1 PHE 19 H 0.25 0.22 0.12 -0.55 8.34 8.38 1sqiA1 PHE 19 HA 0.43 0.15 0.79 -0.75 4.62 5.23 1sqiA1 PHE 19 HB2 0.18 -0.00 0.20 -0.04 3.15 3.49 1sqiA1 PHE 19 HB3 0.20 -0.01 -0.00 -0.04 3.06 3.21 1sqiA1 PHE 19 HD2 0.21 0.11 0.04 -0.04 7.28 7.60 1sqiA1 PHE 19 HE2 0.20 0.08 -0.09 -0.04 7.38 7.53 1sqiA1 PHE 19 HZ 0.12 0.12 -0.03 -0.04 7.32 7.49 1sqiA1 HIS 20 H 0.45 0.57 0.13 -0.55 8.41 9.02 1sqiA1 HIS 20 HA 0.24 0.13 0.53 -0.75 4.63 4.77 1sqiA1 HIS 20 HB2 0.17 -0.08 -0.16 -0.04 3.26 3.16 1sqiA1 HIS 20 HB3 0.17 -0.07 -0.20 -0.04 3.20 3.05 1sqiA1 HIS 20 HD2 0.06 -0.02 -0.01 -0.04 6.97 6.95 1sqiA1 HIS 20 HE1 -0.47 -0.04 -0.20 -0.04 7.75 7.00 1sqiA1 SER 21 H 0.31 0.30 0.18 -0.55 8.46 8.70 1sqiA1 SER 21 HA 0.21 0.10 0.42 -0.75 4.49 4.47 1sqiA1 SER 21 HB2 0.24 0.08 0.05 -0.04 3.95 4.28 1sqiA1 SER 21 HB3 0.13 0.32 0.12 -0.04 3.93 4.46 1sqiA1 VAL 22 H 0.25 0.62 0.35 -0.55 8.24 8.91 1sqiA1 VAL 22 HA -0.06 0.21 1.15 -0.75 4.13 4.68 1sqiA1 VAL 22 HB -0.08 -0.01 0.17 -0.04 2.12 2.16 1sqiA1 VAL 22 HG13 -0.75 0.01 -0.13 -0.04 0.97 0.06 1sqiA1 VAL 22 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.76 1sqiA1 THR 23 H -0.13 0.62 0.31 -0.55 8.28 8.54 1sqiA1 THR 23 HA 0.12 0.19 0.98 -0.75 4.39 4.92 1sqiA1 THR 23 HB -0.12 -0.13 0.18 -0.04 4.32 4.22 1sqiA1 THR 23 HG23 0.18 0.00 -0.20 -0.04 1.22 1.17 1sqiA1 PHE 24 H 0.33 0.92 0.47 -0.55 8.34 9.51 1sqiA1 PHE 24 HA -0.08 0.14 1.03 -0.75 4.62 4.96 1sqiA1 PHE 24 HB2 -0.03 -0.08 0.11 -0.04 3.15 3.11 1sqiA1 PHE 24 HB3 -0.00 0.05 -0.09 -0.04 3.06 2.98 1sqiA1 PHE 24 HD2 -0.18 0.06 -0.15 -0.04 7.28 6.97 1sqiA1 PHE 24 HE2 -0.95 0.02 -0.10 -0.04 7.38 6.31 1sqiA1 PHE 24 HZ -1.27 0.01 -0.11 -0.04 7.32 5.91 1sqiA1 TRP 25 H 0.19 0.58 0.29 -0.55 7.97 8.49 1sqiA1 TRP 25 HA 0.01 0.16 1.01 -0.75 4.62 5.04 1sqiA1 TRP 25 HB2 -0.24 0.09 0.11 -0.04 3.23 3.14 1sqiA1 TRP 25 HB3 -0.09 0.02 -0.02 -0.04 3.23 3.10 1sqiA1 TRP 25 HD1 -0.04 0.09 -0.36 -0.04 7.22 6.87 1sqiA1 TRP 25 HE1 -0.05 -0.02 -0.16 -0.04 10.20 9.93 1sqiA1 TRP 25 HE3 -0.47 0.07 -0.05 -0.04 7.59 7.10 1sqiA1 TRP 25 HZ2 -0.07 -0.01 -0.12 -0.04 7.44 7.19 1sqiA1 TRP 25 HZ3 -0.06 0.09 -0.22 -0.04 7.13 6.90 1sqiA1 TRP 25 HH2 -0.06 -0.02 -0.13 -0.04 7.19 6.94 1sqiA1 VAL 26 H 0.10 0.72 0.38 -0.55 8.24 8.89 1sqiA1 VAL 26 HA 0.13 0.13 0.74 -0.75 4.13 4.38 1sqiA1 VAL 26 HB 0.13 0.05 -0.16 -0.04 2.12 2.10 1sqiA1 VAL 26 HG13 0.05 -0.05 -0.32 -0.04 0.97 0.60 1sqiA1 VAL 26 HG23 0.16 0.02 -0.25 -0.04 0.95 0.84 1sqiA1 GLY 27 H 0.04 0.16 0.13 -0.55 8.43 8.21 1sqiA1 GLY 27 HA2 -0.01 0.10 0.45 -0.51 4.01 4.05 1sqiA1 GLY 27 HA3 -0.00 0.06 0.34 -0.51 4.01 3.89 1sqiA1 ASN 28 H 0.00 0.10 -0.25 -0.55 8.53 7.83 1sqiA1 ASN 28 HA -0.01 0.21 0.82 -0.75 4.76 5.02 1sqiA1 ASN 28 HB2 -0.03 0.12 -0.22 -0.04 2.88 2.70 1sqiA1 ASN 28 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.80 1sqiA1 ASN 28 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 1sqiA1 ASN 28 HD22 -0.04 0.07 -0.03 -0.04 7.74 7.71 1sqiA1 ALA 29 H 0.03 0.31 -0.12 -0.55 8.40 8.08 1sqiA1 ALA 29 HA 0.07 0.05 0.11 -0.75 4.34 3.82 1sqiA1 ALA 29 HB3 0.23 0.04 -0.12 -0.04 1.41 1.51 1sqiA1 LYS 30 H -0.02 0.13 -0.17 -0.55 8.42 7.81 1sqiA1 LYS 30 HA -0.75 0.06 0.34 -0.75 4.32 3.22 1sqiA1 LYS 30 HB2 -0.07 0.00 0.05 -0.04 1.87 1.81 1sqiA1 LYS 30 HB3 -0.11 0.00 -0.00 -0.04 1.79 1.64 1sqiA1 LYS 30 HG2 -0.24 0.03 -0.21 -0.04 1.46 1.00 1sqiA1 LYS 30 HG3 -0.44 -0.01 -0.01 -0.04 1.46 0.96 1sqiA1 LYS 30 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 1sqiA1 LYS 30 HD3 -0.11 0.02 -0.05 -0.04 1.68 1.50 1sqiA1 LYS 30 HE2 -0.20 0.02 -0.06 -0.04 2.99 2.72 1sqiA1 LYS 30 HE3 -0.37 -0.01 -0.05 -0.04 2.99 2.52 1sqiA1 GLN 31 H -0.07 0.13 -0.25 -0.55 8.47 7.73 1sqiA1 GLN 31 HA -0.06 0.10 0.57 -0.75 4.36 4.21 1sqiA1 GLN 31 HB2 -0.05 0.03 0.07 -0.04 2.15 2.16 1sqiA1 GLN 31 HB3 -0.04 0.06 0.03 -0.04 2.02 2.02 1sqiA1 GLN 31 HG2 -0.06 0.03 -0.03 -0.04 2.40 2.30 1sqiA1 GLN 31 HG3 -0.06 -0.08 -0.02 -0.04 2.39 2.19 1sqiA1 GLN 31 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.91 1sqiA1 GLN 31 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 1sqiA1 ALA 32 H -0.02 0.55 -0.10 -0.55 8.40 8.27 1sqiA1 ALA 32 HA 0.02 0.09 0.54 -0.75 4.34 4.24 1sqiA1 ALA 32 HB3 0.07 0.00 -0.00 -0.04 1.41 1.43 1sqiA1 ALA 33 H -0.02 0.70 -0.02 -0.55 8.40 8.52 1sqiA1 ALA 33 HA 0.10 0.02 0.38 -0.75 4.34 4.08 1sqiA1 ALA 33 HB3 -0.03 0.02 0.01 -0.04 1.41 1.36 1sqiA1 SER 34 H -0.04 0.45 -0.22 -0.55 8.46 8.10 1sqiA1 SER 34 HA 0.02 -0.00 0.46 -0.75 4.49 4.22 1sqiA1 SER 34 HB2 -0.05 0.01 0.13 -0.04 3.95 4.00 1sqiA1 SER 34 HB3 -0.00 0.14 0.17 -0.04 3.93 4.19 1sqiA1 PHE 35 H 0.12 0.47 -0.23 -0.55 8.34 8.15 1sqiA1 PHE 35 HA -0.09 0.03 0.40 -0.75 4.62 4.21 1sqiA1 PHE 35 HB2 -0.15 0.03 0.15 -0.04 3.15 3.14 1sqiA1 PHE 35 HB3 -0.28 0.08 0.20 -0.04 3.06 3.01 1sqiA1 PHE 35 HD2 -0.59 -0.03 -0.06 -0.04 7.28 6.56 1sqiA1 PHE 35 HE2 -0.23 0.01 -0.05 -0.04 7.38 7.06 1sqiA1 PHE 35 HZ -0.13 0.06 -0.04 -0.04 7.32 7.16 1sqiA1 TYR 36 H 0.11 0.56 -0.07 -0.55 8.29 8.34 1sqiA1 TYR 36 HA -0.14 0.04 0.34 -0.75 4.56 4.05 1sqiA1 TYR 36 HB2 -0.12 0.05 0.02 -0.04 3.06 2.97 1sqiA1 TYR 36 HB3 -0.33 -0.04 -0.12 -0.04 2.98 2.44 1sqiA1 TYR 36 HD2 -0.03 0.06 -0.10 -0.04 7.15 7.05 1sqiA1 TYR 36 HE2 -0.06 -0.03 -0.10 -0.04 6.85 6.62 1sqiA1 CYS 37 H 0.09 0.51 -0.27 -0.55 8.50 8.28 1sqiA1 CYS 37 HA 0.16 0.04 0.50 -0.75 4.58 4.53 1sqiA1 CYS 37 HB2 0.06 0.03 0.14 -0.04 2.97 3.16 1sqiA1 CYS 37 HB3 0.06 0.03 -0.01 -0.04 2.97 3.01 1sqiA1 ASN 38 H -0.03 0.57 0.01 -0.55 8.53 8.54 1sqiA1 ASN 38 HA -0.03 0.04 0.35 -0.75 4.76 4.37 1sqiA1 ASN 38 HB2 -0.07 0.09 0.17 -0.04 2.88 3.02 1sqiA1 ASN 38 HB3 -0.06 0.05 -0.02 -0.04 2.79 2.72 1sqiA1 ASN 38 HD21 0.01 -0.17 0.04 -0.04 7.03 6.87 1sqiA1 ASN 38 HD22 0.00 0.47 0.19 -0.04 7.74 8.36 1sqiA1 LYS 39 H -0.28 0.54 -0.04 -0.55 8.42 8.08 1sqiA1 LYS 39 HA -0.15 0.20 0.46 -0.75 4.32 4.07 1sqiA1 LYS 39 HB2 -1.00 0.08 0.06 -0.04 1.87 0.97 1sqiA1 LYS 39 HB3 -0.42 -0.06 -0.05 -0.04 1.79 1.22 1sqiA1 LYS 39 HG2 -0.32 -0.08 0.01 -0.04 1.46 1.03 1sqiA1 LYS 39 HG3 -0.44 -0.07 -0.03 -0.04 1.46 0.88 1sqiA1 LYS 39 HD2 -0.11 -0.04 -0.22 -0.04 1.69 1.28 1sqiA1 LYS 39 HD3 -0.12 0.19 -0.17 -0.04 1.68 1.55 1sqiA1 LYS 39 HE2 -0.05 -0.11 -0.05 -0.04 2.99 2.74 1sqiA1 LYS 39 HE3 0.00 -0.10 -0.03 -0.04 2.99 2.82 1sqiA1 MET 40 H -0.08 0.25 -0.13 -0.55 8.47 7.96 1sqiA1 MET 40 HA 0.03 0.19 0.86 -0.75 4.52 4.84 1sqiA1 MET 40 HB2 0.29 0.06 0.12 -0.04 2.15 2.58 1sqiA1 MET 40 HB3 0.37 -0.09 0.07 -0.04 2.03 2.34 1sqiA1 MET 40 HG2 -0.12 -0.01 -0.20 -0.04 2.63 2.26 1sqiA1 MET 40 HG3 0.29 -0.08 -0.06 -0.04 2.56 2.67 1sqiA1 MET 40 HE3 0.21 -0.03 -0.04 -0.04 2.10 2.21 1sqiA1 GLY 41 H 0.04 0.32 -0.18 -0.55 8.43 8.06 1sqiA1 GLY 41 HA2 -0.01 0.17 0.27 -0.51 4.01 3.94 1sqiA1 GLY 41 HA3 -0.04 -0.08 0.27 -0.51 4.01 3.65 1sqiA1 PHE 42 H 0.31 0.25 -0.06 -0.55 8.34 8.28 1sqiA1 PHE 42 HA -0.07 0.13 0.50 -0.75 4.62 4.43 1sqiA1 PHE 42 HB2 -0.00 -0.04 -0.38 -0.04 3.15 2.68 1sqiA1 PHE 42 HB3 -0.06 -0.11 -0.17 -0.04 3.06 2.68 1sqiA1 PHE 42 HD2 -0.12 0.05 -0.38 -0.04 7.28 6.79 1sqiA1 PHE 42 HE2 -0.42 -0.00 -0.25 -0.04 7.38 6.67 1sqiA1 PHE 42 HZ -1.12 -0.05 -0.18 -0.04 7.32 5.92 1sqiA1 GLU 43 H 0.11 0.52 0.33 -0.55 8.60 9.01 1sqiA1 GLU 43 HA 0.06 0.20 0.92 -0.75 4.29 4.71 1sqiA1 GLU 43 HB2 0.00 0.02 0.10 -0.04 2.09 2.18 1sqiA1 GLU 43 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1sqiA1 GLU 43 HG2 -0.01 0.07 -0.30 -0.04 2.34 2.06 1sqiA1 GLU 43 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.21 1sqiA1 PRO 44 HA 0.06 0.05 0.56 -0.51 4.44 4.60 1sqiA1 PRO 44 HB2 -0.12 0.03 -0.02 -0.04 2.28 2.14 1sqiA1 PRO 44 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 1sqiA1 PRO 44 HG2 -0.06 0.07 0.12 -0.04 2.03 2.12 1sqiA1 PRO 44 HG3 -0.01 -0.05 0.05 -0.04 2.03 1.98 1sqiA1 PRO 44 HD2 0.02 0.16 0.26 -0.04 3.68 4.08 1sqiA1 PRO 44 HD3 0.07 0.14 0.12 -0.04 3.65 3.93 1sqiA1 LEU 45 H 0.02 0.79 0.57 -0.55 8.37 9.20 1sqiA1 LEU 45 HA -0.01 0.20 0.97 -0.75 4.35 4.76 1sqiA1 LEU 45 HB2 -0.02 0.04 -0.14 -0.04 1.64 1.47 1sqiA1 LEU 45 HB3 -0.11 -0.06 -0.21 -0.04 1.64 1.23 1sqiA1 LEU 45 HG -0.02 -0.10 -0.43 -0.04 1.64 1.05 1sqiA1 LEU 45 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 1sqiA1 LEU 45 HD23 -0.07 0.03 -0.17 -0.04 0.89 0.64 1sqiA1 ALA 46 H 0.01 0.41 0.37 -0.55 8.40 8.65 1sqiA1 ALA 46 HA 0.12 0.27 0.63 -0.75 4.34 4.61 1sqiA1 ALA 46 HB3 0.11 -0.01 -0.23 -0.04 1.41 1.24 1sqiA1 TYR 47 H 0.28 0.60 0.21 -0.55 8.29 8.84 1sqiA1 TYR 47 HA 0.07 0.30 1.03 -0.75 4.56 5.20 1sqiA1 TYR 47 HB2 0.08 -0.04 -0.09 -0.04 3.06 2.96 1sqiA1 TYR 47 HB3 0.06 0.22 -0.05 -0.04 2.98 3.17 1sqiA1 TYR 47 HD2 -0.27 0.07 -0.09 -0.04 7.15 6.81 1sqiA1 TYR 47 HE2 -0.15 -0.07 -0.10 -0.04 6.85 6.48 1sqiA1 LYS 48 H -0.61 0.62 0.36 -0.55 8.42 8.23 1sqiA1 LYS 48 HA -0.39 0.10 0.77 -0.75 4.32 4.05 1sqiA1 LYS 48 HB2 -0.68 0.04 -0.14 -0.04 1.87 1.05 1sqiA1 LYS 48 HB3 -0.43 -0.06 0.10 -0.04 1.79 1.35 1sqiA1 LYS 48 HG2 -0.33 -0.01 -0.09 -0.04 1.46 0.98 1sqiA1 LYS 48 HG3 -0.34 0.13 0.09 -0.04 1.46 1.30 1sqiA1 LYS 48 HD2 -1.12 0.02 -0.21 -0.04 1.69 0.35 1sqiA1 LYS 48 HD3 -0.54 -0.05 -0.14 -0.04 1.68 0.91 1sqiA1 LYS 48 HE2 -0.21 -0.07 -0.07 -0.04 2.99 2.59 1sqiA1 LYS 48 HE3 -0.24 0.08 -0.06 -0.04 2.99 2.73 1sqiA1 GLY 49 H -0.35 0.21 0.23 -0.55 8.43 7.96 1sqiA1 GLY 49 HA2 -0.25 0.32 0.52 -0.51 4.01 4.09 1sqiA1 GLY 49 HA3 -0.36 -0.01 0.44 -0.51 4.01 3.57 1sqiA1 LEU 50 H 0.02 0.16 0.15 -0.55 8.37 8.16 1sqiA1 LEU 50 HA -0.01 0.17 0.23 -0.75 4.35 3.99 1sqiA1 LEU 50 HB2 0.06 -0.06 0.15 -0.04 1.64 1.75 1sqiA1 LEU 50 HB3 0.02 0.06 0.01 -0.04 1.64 1.70 1sqiA1 LEU 50 HG 0.00 -0.04 0.09 -0.04 1.64 1.65 1sqiA1 LEU 50 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1sqiA1 LEU 50 HD23 -0.01 0.04 0.01 -0.04 0.89 0.88 1sqiA1 GLU 51 H 0.15 0.05 -0.15 -0.55 8.60 8.10 1sqiA1 GLU 51 HA 0.06 0.12 0.40 -0.75 4.29 4.12 1sqiA1 GLU 51 HB2 0.24 -0.04 -0.01 -0.04 2.09 2.24 1sqiA1 GLU 51 HB3 0.10 0.07 0.05 -0.04 1.99 2.17 1sqiA1 GLU 51 HG2 0.06 0.08 0.03 -0.04 2.34 2.46 1sqiA1 GLU 51 HG3 0.07 0.01 0.02 -0.04 2.34 2.40 1sqiA1 THR 52 H 0.04 0.22 -0.24 -0.55 8.28 7.74 1sqiA1 THR 52 HA 0.05 0.23 0.90 -0.75 4.39 4.81 1sqiA1 THR 52 HB 0.01 0.08 0.24 -0.04 4.32 4.61 1sqiA1 THR 52 HG23 0.14 0.00 -0.02 -0.04 1.22 1.29 1sqiA1 GLY 53 H -0.00 0.36 -0.18 -0.55 8.43 8.06 1sqiA1 GLY 53 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 1sqiA1 GLY 53 HA3 -0.01 0.14 0.61 -0.51 4.01 4.23 1sqiA1 SER 54 H -0.08 0.27 -0.10 -0.55 8.46 8.00 1sqiA1 SER 54 HA -0.08 0.11 0.79 -0.75 4.49 4.55 1sqiA1 SER 54 HB2 -0.17 0.06 0.00 -0.04 3.95 3.80 1sqiA1 SER 54 HB3 -0.18 -0.11 0.06 -0.04 3.93 3.66 1sqiA1 ARG 55 H -0.06 0.14 0.14 -0.55 8.46 8.13 1sqiA1 ARG 55 HA -0.04 0.17 0.30 -0.75 4.34 4.01 1sqiA1 ARG 55 HB2 -0.03 0.01 0.06 -0.04 1.90 1.90 1sqiA1 ARG 55 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1sqiA1 ARG 55 HG2 -0.02 0.00 -0.08 -0.04 1.67 1.53 1sqiA1 ARG 55 HG3 -0.03 -0.02 -0.40 -0.04 1.67 1.18 1sqiA1 ARG 55 HD2 -0.02 0.10 -0.01 -0.04 3.22 3.25 1sqiA1 ARG 55 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1sqiA1 GLU 56 H -0.07 0.01 0.06 -0.55 8.60 8.05 1sqiA1 GLU 56 HA -0.06 0.20 0.91 -0.75 4.29 4.58 1sqiA1 GLU 56 HB2 -0.07 -0.00 0.10 -0.04 2.09 2.08 1sqiA1 GLU 56 HB3 -0.09 -0.02 -0.02 -0.04 1.99 1.82 1sqiA1 GLU 56 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 1sqiA1 GLU 56 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 1sqiA1 VAL 57 H -0.10 0.08 -0.09 -0.55 8.24 7.58 1sqiA1 VAL 57 HA -0.14 0.26 1.04 -0.75 4.13 4.54 1sqiA1 VAL 57 HB -0.11 -0.04 -0.02 -0.04 2.12 1.91 1sqiA1 VAL 57 HG13 -0.12 0.02 -0.25 -0.04 0.97 0.59 1sqiA1 VAL 57 HG23 -0.14 -0.02 -0.19 -0.04 0.95 0.56 1sqiA1 VAL 58 H -0.10 0.60 0.28 -0.55 8.24 8.47 1sqiA1 VAL 58 HA -0.21 0.30 1.11 -0.75 4.13 4.57 1sqiA1 VAL 58 HB -0.05 -0.03 0.06 -0.04 2.12 2.05 1sqiA1 VAL 58 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 1sqiA1 VAL 58 HG23 -0.07 -0.02 0.00 -0.04 0.95 0.82 1sqiA1 SER 59 H -0.34 0.87 0.41 -0.55 8.46 8.85 1sqiA1 SER 59 HA 0.06 0.35 1.00 -0.75 4.49 5.15 1sqiA1 SER 59 HB2 0.03 -0.06 0.05 -0.04 3.95 3.92 1sqiA1 SER 59 HB3 0.27 0.01 -0.17 -0.04 3.93 3.99 1sqiA1 HIS 60 H 0.23 0.68 0.29 -0.55 8.41 9.06 1sqiA1 HIS 60 HA 0.26 0.19 1.09 -0.75 4.63 5.42 1sqiA1 HIS 60 HB2 0.12 -0.02 0.14 -0.04 3.26 3.46 1sqiA1 HIS 60 HB3 0.18 0.06 0.00 -0.04 3.20 3.39 1sqiA1 HIS 60 HD2 0.40 0.05 -0.01 -0.04 6.97 7.37 1sqiA1 HIS 60 HE1 0.14 -0.04 -0.08 -0.04 7.75 7.72 1sqiA1 VAL 61 H 0.14 0.82 0.32 -0.55 8.24 8.97 1sqiA1 VAL 61 HA -0.06 0.27 1.06 -0.75 4.13 4.64 1sqiA1 VAL 61 HB -0.22 -0.14 0.10 -0.04 2.12 1.82 1sqiA1 VAL 61 HG13 -1.01 0.03 -0.19 -0.04 0.97 -0.24 1sqiA1 VAL 61 HG23 -0.28 -0.01 -0.28 -0.04 0.95 0.34 1sqiA1 ILE 62 H -0.04 0.76 0.39 -0.55 8.25 8.81 1sqiA1 ILE 62 HA 0.03 0.19 1.09 -0.75 4.18 4.73 1sqiA1 ILE 62 HB 0.11 0.00 -0.14 -0.04 1.89 1.82 1sqiA1 ILE 62 HG12 -0.04 0.04 -0.04 -0.04 1.49 1.41 1sqiA1 ILE 62 HG13 -0.17 -0.10 -0.03 -0.04 1.21 0.87 1sqiA1 ILE 62 HG23 0.09 -0.03 -0.36 -0.04 0.93 0.59 1sqiA1 ILE 62 HD13 -0.32 -0.00 -0.18 -0.04 0.88 0.33 1sqiA1 LYS 63 H 0.12 0.53 0.36 -0.55 8.42 8.88 1sqiA1 LYS 63 HA 0.13 0.35 1.03 -0.75 4.32 5.07 1sqiA1 LYS 63 HB2 -0.00 -0.07 -0.34 -0.04 1.87 1.41 1sqiA1 LYS 63 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 1sqiA1 LYS 63 HG2 -0.03 -0.00 -0.27 -0.04 1.46 1.12 1sqiA1 LYS 63 HG3 0.00 0.10 -0.21 -0.04 1.46 1.31 1sqiA1 LYS 63 HD2 0.03 -0.04 -0.11 -0.04 1.69 1.53 1sqiA1 LYS 63 HD3 0.00 -0.06 -0.09 -0.04 1.68 1.49 1sqiA1 LYS 63 HE2 -0.01 0.12 -0.03 -0.04 2.99 3.03 1sqiA1 LYS 63 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1sqiA1 GLN 64 H -0.14 0.70 0.17 -0.55 8.47 8.65 1sqiA1 GLN 64 HA -0.19 0.07 0.54 -0.75 4.36 4.03 1sqiA1 GLN 64 HB2 -0.72 0.06 -0.03 -0.04 2.15 1.41 1sqiA1 GLN 64 HB3 -1.05 -0.09 -0.00 -0.04 2.02 0.84 1sqiA1 GLN 64 HG2 -0.32 0.18 -0.11 -0.04 2.40 2.11 1sqiA1 GLN 64 HG3 -0.25 -0.03 0.11 -0.04 2.39 2.18 1sqiA1 GLN 64 HE21 -0.41 0.51 -0.03 -0.04 6.97 6.99 1sqiA1 GLN 64 HE22 -1.54 -0.13 -0.27 -0.04 7.69 5.71 1sqiA1 GLY 65 H -0.11 0.07 0.13 -0.55 8.43 7.96 1sqiA1 GLY 65 HA2 -0.07 -0.04 0.41 -0.51 4.01 3.80 1sqiA1 GLY 65 HA3 -0.09 0.14 0.69 -0.51 4.01 4.24 1sqiA1 LYS 66 H -0.06 1.03 0.52 -0.55 8.42 9.36 1sqiA1 LYS 66 HA -0.03 0.15 0.79 -0.75 4.32 4.47 1sqiA1 LYS 66 HB2 -0.03 0.03 0.27 -0.04 1.87 2.10 1sqiA1 LYS 66 HB3 -0.05 -0.03 0.22 -0.04 1.79 1.89 1sqiA1 LYS 66 HG2 -0.06 0.02 -0.00 -0.04 1.46 1.38 1sqiA1 LYS 66 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.32 1sqiA1 LYS 66 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1sqiA1 LYS 66 HD3 -0.16 -0.01 0.04 -0.04 1.68 1.51 1sqiA1 LYS 66 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1sqiA1 LYS 66 HE3 -0.07 -0.02 0.00 -0.04 2.99 2.86 1sqiA1 ILE 67 H -0.09 0.60 -0.03 -0.55 8.25 8.19 1sqiA1 ILE 67 HA 0.04 0.00 0.51 -0.75 4.18 3.98 1sqiA1 ILE 67 HB -0.23 0.04 0.04 -0.04 1.89 1.71 1sqiA1 ILE 67 HG12 -0.02 -0.15 -0.26 -0.04 1.49 1.03 1sqiA1 ILE 67 HG13 -0.09 0.09 -0.34 -0.04 1.21 0.83 1sqiA1 ILE 67 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.60 1sqiA1 ILE 67 HD13 -0.15 -0.01 -0.28 -0.04 0.88 0.39 1sqiA1 VAL 68 H 0.13 0.17 0.17 -0.55 8.24 8.16 1sqiA1 VAL 68 HA 0.07 0.33 1.10 -0.75 4.13 4.88 1sqiA1 VAL 68 HB 0.10 0.07 0.29 -0.04 2.12 2.55 1sqiA1 VAL 68 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.75 1sqiA1 VAL 68 HG23 0.06 0.04 -0.17 -0.04 0.95 0.84 1sqiA1 PHE 69 H 0.04 0.54 0.20 -0.55 8.34 8.57 1sqiA1 PHE 69 HA 0.07 0.19 1.14 -0.75 4.62 5.27 1sqiA1 PHE 69 HB2 -0.56 -0.03 0.02 -0.04 3.15 2.55 1sqiA1 PHE 69 HB3 -0.36 0.00 -0.05 -0.04 3.06 2.62 1sqiA1 PHE 69 HD2 -0.69 0.05 -0.19 -0.04 7.28 6.41 1sqiA1 PHE 69 HE2 -0.11 0.00 -0.12 -0.04 7.38 7.11 1sqiA1 PHE 69 HZ 0.17 0.01 -0.11 -0.04 7.32 7.34 1sqiA1 VAL 70 H 0.22 0.67 0.30 -0.55 8.24 8.89 1sqiA1 VAL 70 HA 0.07 0.26 1.07 -0.75 4.13 4.77 1sqiA1 VAL 70 HB 0.17 -0.09 0.07 -0.04 2.12 2.23 1sqiA1 VAL 70 HG13 0.20 -0.01 -0.28 -0.04 0.97 0.84 1sqiA1 VAL 70 HG23 0.07 0.01 -0.27 -0.04 0.95 0.72 1sqiA1 LEU 71 H 0.14 0.75 0.29 -0.55 8.37 9.00 1sqiA1 LEU 71 HA 0.18 0.23 1.00 -0.75 4.35 5.00 1sqiA1 LEU 71 HB2 0.14 -0.02 0.18 -0.04 1.64 1.89 1sqiA1 LEU 71 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 1sqiA1 LEU 71 HG -0.10 -0.05 -0.44 -0.04 1.64 1.02 1sqiA1 LEU 71 HD13 -0.00 0.01 -0.25 -0.04 0.93 0.65 1sqiA1 LEU 71 HD23 -0.23 0.00 -0.15 -0.04 0.89 0.47 1sqiA1 CYS 72 H 0.21 0.67 0.40 -0.55 8.50 9.24 1sqiA1 CYS 72 HA 0.07 0.39 1.21 -0.75 4.58 5.50 1sqiA1 CYS 72 HB2 0.26 0.04 0.10 -0.04 2.97 3.32 1sqiA1 CYS 72 HB3 -0.09 -0.02 -0.02 -0.04 2.97 2.80 1sqiA1 SER 73 H -0.05 0.48 0.39 -0.55 8.46 8.73 1sqiA1 SER 73 HA -0.15 0.20 0.81 -0.75 4.49 4.59 1sqiA1 SER 73 HB2 -0.02 -0.12 0.07 -0.04 3.95 3.84 1sqiA1 SER 73 HB3 -0.06 0.22 0.12 -0.04 3.93 4.18 1sqiA1 ALA 74 H -0.19 0.15 0.15 -0.55 8.40 7.95 1sqiA1 ALA 74 HA -0.19 0.14 0.80 -0.75 4.34 4.34 1sqiA1 ALA 74 HB3 -0.17 -0.01 0.13 -0.04 1.41 1.32 1sqiA1 LEU 75 H -0.10 0.71 0.35 -0.55 8.37 8.78 1sqiA1 LEU 75 HA -0.06 0.13 0.80 -0.75 4.35 4.46 1sqiA1 LEU 75 HB2 -0.06 0.09 -0.12 -0.04 1.64 1.51 1sqiA1 LEU 75 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.56 1sqiA1 LEU 75 HG -0.07 -0.06 -0.33 -0.04 1.64 1.14 1sqiA1 LEU 75 HD13 -0.06 -0.07 -0.34 -0.04 0.93 0.42 1sqiA1 LEU 75 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1sqiA1 ASN 76 H -0.08 0.02 0.12 -0.55 8.53 8.05 1sqiA1 ASN 76 HA -0.06 0.25 0.89 -0.75 4.76 5.09 1sqiA1 ASN 76 HB2 -0.03 -0.07 0.05 -0.04 2.88 2.79 1sqiA1 ASN 76 HB3 -0.01 0.09 0.08 -0.04 2.79 2.90 1sqiA1 ASN 76 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.02 1sqiA1 ASN 76 HD22 -0.03 -0.06 0.04 -0.04 7.74 7.66 1sqiA1 PRO 77 HA -0.40 0.02 0.54 -0.51 4.44 4.10 1sqiA1 PRO 77 HB2 -0.11 0.04 -0.02 -0.04 2.28 2.15 1sqiA1 PRO 77 HB3 -0.52 0.03 0.11 -0.04 2.02 1.60 1sqiA1 PRO 77 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 1sqiA1 PRO 77 HG3 -0.14 0.06 0.10 -0.04 2.03 2.01 1sqiA1 PRO 77 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 1sqiA1 PRO 77 HD3 -0.07 0.22 0.25 -0.04 3.65 4.01 1sqiA1 TRP 78 H -0.70 0.14 0.15 -0.55 7.97 7.02 1sqiA1 TRP 78 HA -0.02 0.04 0.27 -0.75 4.62 4.16 1sqiA1 TRP 78 HB2 -0.02 0.11 -0.04 -0.04 3.23 3.24 1sqiA1 TRP 78 HB3 -0.02 -0.01 0.12 -0.04 3.23 3.28 1sqiA1 TRP 78 HD1 -0.02 0.05 -0.20 -0.04 7.22 7.02 1sqiA1 TRP 78 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 1sqiA1 TRP 78 HE3 -0.01 0.01 0.01 -0.04 7.59 7.56 1sqiA1 TRP 78 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.40 1sqiA1 TRP 78 HZ3 -0.01 0.03 -0.00 -0.04 7.13 7.11 1sqiA1 TRP 78 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 1sqiA1 ASN 79 H -0.04 0.20 -0.25 -0.55 8.53 7.90 1sqiA1 ASN 79 HA 0.02 0.08 0.63 -0.75 4.76 4.74 1sqiA1 ASN 79 HB2 -0.08 0.17 0.13 -0.04 2.88 3.06 1sqiA1 ASN 79 HB3 -0.09 -0.06 0.12 -0.04 2.79 2.72 1sqiA1 ASN 79 HD21 -0.15 0.01 0.01 -0.04 7.03 6.87 1sqiA1 ASN 79 HD22 -0.11 0.08 0.09 -0.04 7.74 7.76 1sqiA1 LYS 80 H 0.04 0.18 0.21 -0.55 8.42 8.30 1sqiA1 LYS 80 HA 0.09 0.13 0.33 -0.75 4.32 4.12 1sqiA1 LYS 80 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 1sqiA1 LYS 80 HB3 0.04 -0.09 0.22 -0.04 1.79 1.91 1sqiA1 LYS 80 HG2 0.04 0.03 0.00 -0.04 1.46 1.49 1sqiA1 LYS 80 HG3 0.06 0.01 -0.26 -0.04 1.46 1.23 1sqiA1 LYS 80 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 1sqiA1 LYS 80 HD3 0.04 0.02 0.01 -0.04 1.68 1.72 1sqiA1 LYS 80 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1sqiA1 LYS 80 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1sqiA1 GLU 81 H 0.03 0.10 0.04 -0.55 8.60 8.22 1sqiA1 GLU 81 HA 0.13 0.15 0.25 -0.75 4.29 4.07 1sqiA1 GLU 81 HB2 0.09 0.02 0.10 -0.04 2.09 2.26 1sqiA1 GLU 81 HB3 0.08 -0.06 0.06 -0.04 1.99 2.03 1sqiA1 GLU 81 HG2 0.44 0.02 -0.14 -0.04 2.34 2.62 1sqiA1 GLU 81 HG3 0.19 0.05 0.02 -0.04 2.34 2.56 1sqiA1 MET 82 H -0.13 0.01 -0.18 -0.55 8.47 7.63 1sqiA1 MET 82 HA -0.17 0.15 0.41 -0.75 4.52 4.15 1sqiA1 MET 82 HB2 -0.32 -0.04 0.02 -0.04 2.15 1.77 1sqiA1 MET 82 HB3 -0.56 0.03 -0.02 -0.04 2.03 1.44 1sqiA1 MET 82 HG2 -2.10 0.08 -0.09 -0.04 2.63 0.48 1sqiA1 MET 82 HG3 -0.56 -0.07 -0.02 -0.04 2.56 1.87 1sqiA1 MET 82 HE3 -1.28 -0.01 -0.23 -0.04 2.10 0.54 1sqiA1 GLY 83 H -0.02 0.22 -0.35 -0.55 8.43 7.73 1sqiA1 GLY 83 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.90 1sqiA1 GLY 83 HA3 0.03 0.20 0.32 -0.51 4.01 4.05 1sqiA1 ASP 84 H 0.10 0.67 -0.05 -0.55 8.40 8.57 1sqiA1 ASP 84 HA 0.07 0.01 0.42 -0.75 4.63 4.38 1sqiA1 ASP 84 HB2 0.13 0.07 0.14 -0.04 2.71 3.01 1sqiA1 ASP 84 HB3 0.07 0.00 -0.01 -0.04 2.70 2.72 1sqiA1 HIS 85 H 0.31 0.46 -0.14 -0.55 8.41 8.49 1sqiA1 HIS 85 HA 0.28 0.05 0.42 -0.75 4.63 4.63 1sqiA1 HIS 85 HB2 0.44 0.10 0.15 -0.04 3.26 3.91 1sqiA1 HIS 85 HB3 0.48 0.00 0.09 -0.04 3.20 3.73 1sqiA1 HIS 85 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 1sqiA1 HIS 85 HE1 -0.35 0.04 -0.19 -0.04 7.75 7.21 1sqiA1 LEU 86 H 0.24 0.51 -0.22 -0.55 8.37 8.35 1sqiA1 LEU 86 HA 0.23 0.14 0.37 -0.75 4.35 4.34 1sqiA1 LEU 86 HB2 0.11 0.01 0.02 -0.04 1.64 1.75 1sqiA1 LEU 86 HB3 0.07 0.09 0.13 -0.04 1.64 1.88 1sqiA1 LEU 86 HG 0.05 0.02 -0.19 -0.04 1.64 1.48 1sqiA1 LEU 86 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.74 1sqiA1 LEU 86 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.76 1sqiA1 VAL 87 H 0.07 0.55 -0.04 -0.55 8.24 8.28 1sqiA1 VAL 87 HA 0.02 -0.01 0.50 -0.75 4.13 3.89 1sqiA1 VAL 87 HB 0.03 0.06 0.14 -0.04 2.12 2.31 1sqiA1 VAL 87 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1sqiA1 VAL 87 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1sqiA1 LYS 88 H -0.01 0.55 -0.14 -0.55 8.42 8.26 1sqiA1 LYS 88 HA -0.13 -0.01 0.47 -0.75 4.32 3.91 1sqiA1 LYS 88 HB2 -0.14 -0.10 0.10 -0.04 1.87 1.69 1sqiA1 LYS 88 HB3 -0.31 0.04 0.18 -0.04 1.79 1.66 1sqiA1 LYS 88 HG2 -0.72 0.22 -0.16 -0.04 1.46 0.77 1sqiA1 LYS 88 HG3 -0.25 -0.07 0.05 -0.04 1.46 1.15 1sqiA1 LYS 88 HD2 -0.16 -0.10 -0.03 -0.04 1.69 1.36 1sqiA1 LYS 88 HD3 -0.39 -0.04 -0.04 -0.04 1.68 1.17 1sqiA1 LYS 88 HE2 -0.31 0.06 -0.15 -0.04 2.99 2.56 1sqiA1 LYS 88 HE3 -0.16 0.06 0.02 -0.04 2.99 2.87 1sqiA1 HIS 89 H -0.01 0.48 0.03 -0.55 8.41 8.36 1sqiA1 HIS 89 HA -0.07 0.37 0.68 -0.75 4.63 4.86 1sqiA1 HIS 89 HB2 -0.03 0.13 0.08 -0.04 3.26 3.40 1sqiA1 HIS 89 HB3 -0.02 -0.13 -0.09 -0.04 3.20 2.92 1sqiA1 HIS 89 HD2 -1.10 0.07 0.15 -0.04 6.97 6.05 1sqiA1 HIS 89 HE1 -0.12 -0.08 -0.09 -0.04 7.75 7.42 1sqiA1 GLY 90 H 0.09 0.35 -0.04 -0.55 8.43 8.29 1sqiA1 GLY 90 HA2 0.07 -0.00 0.39 -0.51 4.01 3.96 1sqiA1 GLY 90 HA3 0.07 0.06 0.77 -0.51 4.01 4.40 1sqiA1 ASP 91 H 0.07 -0.00 0.16 -0.55 8.40 8.09 1sqiA1 ASP 91 HA 0.16 0.14 0.68 -0.75 4.63 4.85 1sqiA1 ASP 91 HB2 0.06 0.02 0.16 -0.04 2.71 2.92 1sqiA1 ASP 91 HB3 0.12 0.03 -0.04 -0.04 2.70 2.77 1sqiA1 GLY 92 H 0.21 0.43 0.29 -0.55 8.43 8.82 1sqiA1 GLY 92 HA2 0.16 0.02 0.38 -0.51 4.01 4.06 1sqiA1 GLY 92 HA3 0.09 0.18 0.28 -0.51 4.01 4.05 1sqiA1 VAL 93 H -0.11 0.19 0.14 -0.55 8.24 7.90 1sqiA1 VAL 93 HA -0.54 0.06 0.63 -0.75 4.13 3.53 1sqiA1 VAL 93 HB -0.25 -0.04 0.10 -0.04 2.12 1.89 1sqiA1 VAL 93 HG13 -0.43 0.01 -0.22 -0.04 0.97 0.29 1sqiA1 VAL 93 HG23 -0.69 0.00 -0.06 -0.04 0.95 0.17 1sqiA1 LYS 94 H -0.43 0.59 0.48 -0.55 8.42 8.51 1sqiA1 LYS 94 HA -0.55 0.22 0.86 -0.75 4.32 4.10 1sqiA1 LYS 94 HB2 -1.37 -0.00 0.01 -0.04 1.87 0.46 1sqiA1 LYS 94 HB3 -0.95 -0.02 0.04 -0.04 1.79 0.82 1sqiA1 LYS 94 HG2 -2.82 -0.08 -0.11 -0.04 1.46 -1.58 1sqiA1 LYS 94 HG3 -0.95 -0.04 -0.30 -0.04 1.46 0.13 1sqiA1 LYS 94 HD2 -0.84 0.14 0.08 -0.04 1.69 1.04 1sqiA1 LYS 94 HD3 -2.07 -0.03 -0.02 -0.04 1.68 -0.48 1sqiA1 LYS 94 HE2 -1.26 -0.11 -0.08 -0.04 2.99 1.50 1sqiA1 LYS 94 HE3 -0.61 -0.05 -0.06 -0.04 2.99 2.22 1sqiA1 ASP 95 H -0.38 0.39 0.34 -0.55 8.40 8.20 1sqiA1 ASP 95 HA -0.35 0.33 1.05 -0.75 4.63 4.90 1sqiA1 ASP 95 HB2 -0.30 0.03 -0.22 -0.04 2.71 2.19 1sqiA1 ASP 95 HB3 -0.16 -0.10 0.02 -0.04 2.70 2.42 1sqiA1 ILE 96 H -0.26 0.63 0.28 -0.55 8.25 8.34 1sqiA1 ILE 96 HA -0.06 0.16 1.08 -0.75 4.18 4.61 1sqiA1 ILE 96 HB -0.03 0.03 0.19 -0.04 1.89 2.03 1sqiA1 ILE 96 HG12 -0.10 0.01 -0.03 -0.04 1.49 1.33 1sqiA1 ILE 96 HG13 -0.21 -0.07 -0.37 -0.04 1.21 0.52 1sqiA1 ILE 96 HG23 0.18 0.00 -0.10 -0.04 0.93 0.98 1sqiA1 ILE 96 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 1sqiA1 ALA 97 H 0.08 0.64 0.27 -0.55 8.40 8.84 1sqiA1 ALA 97 HA -0.01 0.14 0.68 -0.75 4.34 4.40 1sqiA1 ALA 97 HB3 0.21 -0.03 0.03 -0.04 1.41 1.58 1sqiA1 PHE 98 H 0.08 0.50 0.31 -0.55 8.34 8.68 1sqiA1 PHE 98 HA 0.17 0.19 1.09 -0.75 4.62 5.32 1sqiA1 PHE 98 HB2 0.20 -0.07 0.09 -0.04 3.15 3.33 1sqiA1 PHE 98 HB3 0.22 0.05 -0.04 -0.04 3.06 3.24 1sqiA1 PHE 98 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1sqiA1 PHE 98 HE2 -0.43 -0.01 -0.12 -0.04 7.38 6.78 1sqiA1 PHE 98 HZ -0.23 0.00 -0.12 -0.04 7.32 6.93 1sqiA1 GLU 99 H 0.32 0.43 0.17 -0.55 8.60 8.96 1sqiA1 GLU 99 HA 0.06 0.23 1.08 -0.75 4.29 4.91 1sqiA1 GLU 99 HB2 0.31 0.02 0.12 -0.04 2.09 2.50 1sqiA1 GLU 99 HB3 0.17 -0.08 0.14 -0.04 1.99 2.17 1sqiA1 GLU 99 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1sqiA1 GLU 99 HG3 0.01 0.09 0.19 -0.04 2.34 2.59 1sqiA1 VAL 100 H -0.04 0.69 0.41 -0.55 8.24 8.75 1sqiA1 VAL 100 HA -0.11 0.12 1.16 -0.75 4.13 4.53 1sqiA1 VAL 100 HB -0.24 0.12 0.02 -0.04 2.12 1.98 1sqiA1 VAL 100 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.78 1sqiA1 VAL 100 HG23 -0.08 -0.04 -0.24 -0.04 0.95 0.55 1sqiA1 GLU 101 H -0.19 0.51 0.33 -0.55 8.60 8.71 1sqiA1 GLU 101 HA -0.09 0.14 0.87 -0.75 4.29 4.45 1sqiA1 GLU 101 HB2 -0.11 -0.02 0.14 -0.04 2.09 2.06 1sqiA1 GLU 101 HB3 -0.07 0.00 0.07 -0.04 1.99 1.95 1sqiA1 GLU 101 HG2 -0.06 0.05 0.06 -0.04 2.34 2.35 1sqiA1 GLU 101 HG3 -0.09 -0.03 -0.11 -0.04 2.34 2.07 1sqiA1 ASP 102 H -0.07 0.17 0.10 -0.55 8.40 8.05 1sqiA1 ASP 102 HA -0.03 0.02 0.34 -0.75 4.63 4.21 1sqiA1 ASP 102 HB2 -0.04 0.02 -0.17 -0.04 2.71 2.48 1sqiA1 ASP 102 HB3 -0.05 0.16 0.25 -0.04 2.70 3.02 1sqiA1 CYS 103 H -0.09 0.12 -0.04 -0.55 8.50 7.95 1sqiA1 CYS 103 HA -0.08 0.13 0.22 -0.75 4.58 4.10 1sqiA1 CYS 103 HB2 -0.12 0.04 -0.07 -0.04 2.97 2.78 1sqiA1 CYS 103 HB3 -0.10 -0.06 0.03 -0.04 2.97 2.80 1sqiA1 GLU 104 H -0.07 0.07 -0.13 -0.55 8.60 7.92 1sqiA1 GLU 104 HA -0.06 0.09 0.28 -0.75 4.29 3.84 1sqiA1 GLU 104 HB2 -0.12 -0.06 0.06 -0.04 2.09 1.93 1sqiA1 GLU 104 HB3 -0.22 0.08 -0.09 -0.04 1.99 1.72 1sqiA1 GLU 104 HG2 -0.06 -0.04 0.00 -0.04 2.34 2.20 1sqiA1 GLU 104 HG3 -0.08 0.04 -0.01 -0.04 2.34 2.25 1sqiA1 HIS 105 H 0.00 0.07 -0.26 -0.55 8.41 7.67 1sqiA1 HIS 105 HA -0.03 0.08 0.60 -0.75 4.63 4.53 1sqiA1 HIS 105 HB2 -0.06 0.00 0.05 -0.04 3.26 3.21 1sqiA1 HIS 105 HB3 -0.04 0.00 -0.03 -0.04 3.20 3.09 1sqiA1 HIS 105 HD2 -0.02 0.00 0.02 -0.04 6.97 6.92 1sqiA1 HIS 105 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 1sqiA1 ILE 106 H 0.00 0.42 -0.06 -0.55 8.25 8.06 1sqiA1 ILE 106 HA 0.02 0.11 0.40 -0.75 4.18 3.95 1sqiA1 ILE 106 HB -0.03 0.02 0.11 -0.04 1.89 1.95 1sqiA1 ILE 106 HG12 -0.24 0.07 0.02 -0.04 1.49 1.30 1sqiA1 ILE 106 HG13 -0.13 0.08 0.11 -0.04 1.21 1.22 1sqiA1 ILE 106 HG23 0.15 0.00 -0.15 -0.04 0.93 0.89 1sqiA1 ILE 106 HD13 -0.53 -0.07 -0.09 -0.04 0.88 0.15 1sqiA1 VAL 107 H 0.01 0.56 -0.12 -0.55 8.24 8.14 1sqiA1 VAL 107 HA 0.04 0.03 0.46 -0.75 4.13 3.89 1sqiA1 VAL 107 HB -0.00 0.06 0.09 -0.04 2.12 2.23 1sqiA1 VAL 107 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1sqiA1 VAL 107 HG23 0.04 0.04 -0.05 -0.04 0.95 0.94 1sqiA1 GLN 108 H -0.02 0.65 -0.02 -0.55 8.47 8.54 1sqiA1 GLN 108 HA -0.01 -0.03 0.47 -0.75 4.36 4.04 1sqiA1 GLN 108 HB2 -0.06 0.00 0.17 -0.04 2.15 2.22 1sqiA1 GLN 108 HB3 0.02 0.07 0.26 -0.04 2.02 2.33 1sqiA1 GLN 108 HG2 0.01 0.02 -0.21 -0.04 2.40 2.18 1sqiA1 GLN 108 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 1sqiA1 GLN 108 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.96 1sqiA1 GLN 108 HE22 0.04 0.04 -0.07 -0.04 7.69 7.66 1sqiA1 LYS 109 H 0.03 0.72 -0.02 -0.55 8.42 8.59 1sqiA1 LYS 109 HA 0.00 -0.06 0.34 -0.75 4.32 3.84 1sqiA1 LYS 109 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 1sqiA1 LYS 109 HB3 0.01 0.17 0.15 -0.04 1.79 2.08 1sqiA1 LYS 109 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1sqiA1 LYS 109 HG3 -0.02 0.13 -0.18 -0.04 1.46 1.35 1sqiA1 LYS 109 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 1sqiA1 LYS 109 HD3 0.00 -0.08 0.04 -0.04 1.68 1.60 1sqiA1 LYS 109 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.90 1sqiA1 LYS 109 HE3 -0.01 0.09 -0.01 -0.04 2.99 3.03 1sqiA1 ALA 110 H -0.02 0.52 -0.10 -0.55 8.40 8.26 1sqiA1 ALA 110 HA -0.14 0.10 0.67 -0.75 4.34 4.22 1sqiA1 ALA 110 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.35 1sqiA1 ARG 111 H -0.01 0.80 0.02 -0.55 8.46 8.71 1sqiA1 ARG 111 HA -0.01 0.06 0.48 -0.75 4.34 4.12 1sqiA1 ARG 111 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 1sqiA1 ARG 111 HB3 -0.00 0.12 0.26 -0.04 1.80 2.13 1sqiA1 ARG 111 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.51 1sqiA1 ARG 111 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1sqiA1 ARG 111 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1sqiA1 ARG 111 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 1sqiA1 GLU 112 H -0.02 0.60 -0.03 -0.55 8.60 8.61 1sqiA1 GLU 112 HA -0.01 0.00 0.38 -0.75 4.29 3.91 1sqiA1 GLU 112 HB2 -0.01 0.13 0.05 -0.04 2.09 2.21 1sqiA1 GLU 112 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1sqiA1 GLU 112 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 1sqiA1 GLU 112 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 1sqiA1 ARG 113 H -0.05 0.43 -0.17 -0.55 8.46 8.11 1sqiA1 ARG 113 HA -0.04 0.09 0.84 -0.75 4.34 4.48 1sqiA1 ARG 113 HB2 -0.11 0.06 0.12 -0.04 1.90 1.93 1sqiA1 ARG 113 HB3 -0.08 -0.10 0.13 -0.04 1.80 1.71 1sqiA1 ARG 113 HG2 -0.03 -0.11 -0.06 -0.04 1.67 1.43 1sqiA1 ARG 113 HG3 -0.05 0.16 0.09 -0.04 1.67 1.82 1sqiA1 ARG 113 HD2 -0.05 0.13 0.11 -0.04 3.22 3.36 1sqiA1 ARG 113 HD3 -0.03 -0.11 0.04 -0.04 3.22 3.08 1sqiA1 GLY 114 H -0.05 0.41 -0.22 -0.55 8.43 8.02 1sqiA1 GLY 114 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 1sqiA1 GLY 114 HA3 -0.03 0.07 0.51 -0.51 4.01 4.05 1sqiA1 ALA 115 H -0.11 0.50 0.11 -0.55 8.40 8.36 1sqiA1 ALA 115 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1sqiA1 ALA 115 HB3 -0.16 -0.03 -0.06 -0.04 1.41 1.13 1sqiA1 LYS 116 H 0.20 0.15 0.18 -0.55 8.42 8.40 1sqiA1 LYS 116 HA 0.06 0.19 0.89 -0.75 4.32 4.71 1sqiA1 LYS 116 HB2 0.08 0.06 0.10 -0.04 1.87 2.06 1sqiA1 LYS 116 HB3 0.09 -0.04 0.15 -0.04 1.79 1.95 1sqiA1 LYS 116 HG2 0.05 0.02 -0.33 -0.04 1.46 1.16 1sqiA1 LYS 116 HG3 0.04 0.02 -0.00 -0.04 1.46 1.48 1sqiA1 LYS 116 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1sqiA1 LYS 116 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 1sqiA1 LYS 116 HE2 0.03 0.04 -0.13 -0.04 2.99 2.89 1sqiA1 LYS 116 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.93 1sqiA1 ILE 117 H 0.06 0.24 0.08 -0.55 8.25 8.07 1sqiA1 ILE 117 HA 0.10 0.11 0.71 -0.75 4.18 4.35 1sqiA1 ILE 117 HB 0.06 -0.01 0.12 -0.04 1.89 2.02 1sqiA1 ILE 117 HG12 0.04 0.12 -0.02 -0.04 1.49 1.60 1sqiA1 ILE 117 HG13 0.04 -0.02 -0.01 -0.04 1.21 1.18 1sqiA1 ILE 117 HG23 0.09 -0.04 -0.28 -0.04 0.93 0.66 1sqiA1 ILE 117 HD13 0.06 -0.00 -0.20 -0.04 0.88 0.69 1sqiA1 VAL 118 H 0.08 0.30 0.17 -0.55 8.24 8.25 1sqiA1 VAL 118 HA 0.04 0.07 0.37 -0.75 4.13 3.85 1sqiA1 VAL 118 HB 0.05 -0.07 -0.15 -0.04 2.12 1.92 1sqiA1 VAL 118 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1sqiA1 VAL 118 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 1sqiA1 ARG 119 H 0.13 0.38 0.04 -0.55 8.46 8.46 1sqiA1 ARG 119 HA 0.04 0.14 0.73 -0.75 4.34 4.50 1sqiA1 ARG 119 HB2 0.02 -0.01 -0.22 -0.04 1.90 1.65 1sqiA1 ARG 119 HB3 0.35 -0.12 0.02 -0.04 1.80 2.02 1sqiA1 ARG 119 HG2 -0.32 0.15 -0.13 -0.04 1.67 1.34 1sqiA1 ARG 119 HG3 -0.20 0.03 0.05 -0.04 1.67 1.51 1sqiA1 ARG 119 HD2 -0.37 -0.01 -0.07 -0.04 3.22 2.73 1sqiA1 ARG 119 HD3 -0.62 -0.06 -0.12 -0.04 3.22 2.38 1sqiA1 GLU 120 H 0.09 0.15 0.00 -0.55 8.60 8.30 1sqiA1 GLU 120 HA 0.13 0.04 0.44 -0.75 4.29 4.15 1sqiA1 GLU 120 HB2 0.10 0.00 0.02 -0.04 2.09 2.17 1sqiA1 GLU 120 HB3 0.09 0.04 0.06 -0.04 1.99 2.14 1sqiA1 GLU 120 HG2 0.05 -0.02 0.06 -0.04 2.34 2.40 1sqiA1 GLU 120 HG3 0.04 -0.00 0.04 -0.04 2.34 2.37 1sqiA1 PRO 121 HA 0.12 0.35 0.64 -0.51 4.44 5.04 1sqiA1 PRO 121 HB2 0.06 -0.01 0.04 -0.04 2.28 2.32 1sqiA1 PRO 121 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 1sqiA1 PRO 121 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1sqiA1 PRO 121 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1sqiA1 PRO 121 HD2 0.08 0.09 0.19 -0.04 3.68 4.00 1sqiA1 PRO 121 HD3 0.10 0.12 0.22 -0.04 3.65 4.05 1sqiA1 TRP 122 H -0.07 0.53 0.43 -0.55 7.97 8.32 1sqiA1 TRP 122 HA 0.03 0.07 0.52 -0.75 4.62 4.49 1sqiA1 TRP 122 HB2 0.05 -0.04 0.14 -0.04 3.23 3.34 1sqiA1 TRP 122 HB3 0.05 0.21 -0.17 -0.04 3.23 3.27 1sqiA1 TRP 122 HD1 0.10 0.10 -0.29 -0.04 7.22 7.08 1sqiA1 TRP 122 HE1 0.07 -0.02 -0.17 -0.04 10.20 10.04 1sqiA1 TRP 122 HE3 0.07 0.47 -0.22 -0.04 7.59 7.88 1sqiA1 TRP 122 HZ2 -0.26 -0.01 -0.14 -0.04 7.44 6.98 1sqiA1 TRP 122 HZ3 0.06 -0.05 -0.28 -0.04 7.13 6.83 1sqiA1 TRP 122 HH2 -0.04 -0.02 -0.20 -0.04 7.19 6.89 1sqiA1 VAL 123 H 0.25 0.22 0.20 -0.55 8.24 8.36 1sqiA1 VAL 123 HA -0.17 0.26 1.13 -0.75 4.13 4.59 1sqiA1 VAL 123 HB 0.06 -0.02 0.12 -0.04 2.12 2.24 1sqiA1 VAL 123 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 1sqiA1 VAL 123 HG23 -0.05 -0.02 -0.14 -0.04 0.95 0.71 1sqiA1 GLU 124 H -0.03 0.73 0.43 -0.55 8.60 9.19 1sqiA1 GLU 124 HA 0.19 0.20 1.01 -0.75 4.29 4.94 1sqiA1 GLU 124 HB2 0.34 -0.01 0.11 -0.04 2.09 2.49 1sqiA1 GLU 124 HB3 0.21 -0.01 -0.00 -0.04 1.99 2.15 1sqiA1 GLU 124 HG2 0.35 0.05 0.01 -0.04 2.34 2.70 1sqiA1 GLU 124 HG3 0.60 -0.04 -0.24 -0.04 2.34 2.62 1sqiA1 GLU 125 H 0.12 0.26 0.18 -0.55 8.60 8.62 1sqiA1 GLU 125 HA 0.11 0.23 1.16 -0.75 4.29 5.03 1sqiA1 GLU 125 HB2 0.06 -0.05 -0.14 -0.04 2.09 1.92 1sqiA1 GLU 125 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 1sqiA1 GLU 125 HG2 0.07 0.15 -0.06 -0.04 2.34 2.46 1sqiA1 GLU 125 HG3 0.09 0.12 -0.02 -0.04 2.34 2.48 1sqiA1 ASP 126 H 0.21 0.66 0.35 -0.55 8.40 9.06 1sqiA1 ASP 126 HA 0.15 0.18 0.74 -0.75 4.63 4.94 1sqiA1 ASP 126 HB2 0.39 0.03 0.03 -0.04 2.71 3.12 1sqiA1 ASP 126 HB3 0.49 -0.25 0.01 -0.04 2.70 2.91 1sqiA1 LYS 127 H -0.00 0.17 0.17 -0.55 8.42 8.21 1sqiA1 LYS 127 HA -0.07 0.18 0.58 -0.75 4.32 4.26 1sqiA1 LYS 127 HB2 -0.24 0.06 0.16 -0.04 1.87 1.80 1sqiA1 LYS 127 HB3 -0.14 0.02 0.13 -0.04 1.79 1.76 1sqiA1 LYS 127 HG2 -0.43 -0.08 0.09 -0.04 1.46 1.01 1sqiA1 LYS 127 HG3 -1.34 0.04 -0.18 -0.04 1.46 -0.06 1sqiA1 LYS 127 HD2 -0.34 0.03 0.00 -0.04 1.69 1.35 1sqiA1 LYS 127 HD3 -0.18 0.01 0.03 -0.04 1.68 1.50 1sqiA1 LYS 127 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 1sqiA1 LYS 127 HE3 -0.59 0.01 -0.02 -0.04 2.99 2.35 1sqiA1 PHE 128 H 0.18 -0.08 -0.42 -0.55 8.34 7.46 1sqiA1 PHE 128 HA -0.06 0.24 0.58 -0.75 4.62 4.63 1sqiA1 PHE 128 HB2 -0.16 -0.06 -0.06 -0.04 3.15 2.83 1sqiA1 PHE 128 HB3 -0.46 -0.10 0.00 -0.04 3.06 2.45 1sqiA1 PHE 128 HD2 0.01 0.00 -0.05 -0.04 7.28 7.19 1sqiA1 PHE 128 HE2 0.03 0.04 -0.03 -0.04 7.38 7.38 1sqiA1 PHE 128 HZ 0.02 0.03 -0.02 -0.04 7.32 7.32 1sqiA1 GLY 129 H 0.17 0.33 -0.27 -0.55 8.43 8.11 1sqiA1 GLY 129 HA2 0.11 0.09 0.28 -0.51 4.01 3.98 1sqiA1 GLY 129 HA3 0.22 0.27 0.91 -0.51 4.01 4.90 1sqiA1 LYS 130 H 0.15 0.46 0.21 -0.55 8.42 8.68 1sqiA1 LYS 130 HA 0.06 0.30 1.08 -0.75 4.32 5.01 1sqiA1 LYS 130 HB2 0.04 0.02 -0.04 -0.04 1.87 1.85 1sqiA1 LYS 130 HB3 0.03 0.02 0.13 -0.04 1.79 1.92 1sqiA1 LYS 130 HG2 -0.06 -0.08 -0.29 -0.04 1.46 0.98 1sqiA1 LYS 130 HG3 -0.03 0.08 -0.04 -0.04 1.46 1.42 1sqiA1 LYS 130 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1sqiA1 LYS 130 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1sqiA1 LYS 130 HE2 -0.06 -0.04 -0.10 -0.04 2.99 2.75 1sqiA1 LYS 130 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.81 1sqiA1 VAL 131 H -0.12 0.76 0.42 -0.55 8.24 8.75 1sqiA1 VAL 131 HA -0.29 0.14 0.98 -0.75 4.13 4.21 1sqiA1 VAL 131 HB -0.47 -0.04 0.10 -0.04 2.12 1.66 1sqiA1 VAL 131 HG13 -1.03 0.01 -0.22 -0.04 0.97 -0.31 1sqiA1 VAL 131 HG23 -0.43 -0.02 -0.16 -0.04 0.95 0.30 1sqiA1 LYS 132 H -0.41 0.68 0.37 -0.55 8.42 8.50 1sqiA1 LYS 132 HA -0.46 0.29 1.25 -0.75 4.32 4.64 1sqiA1 LYS 132 HB2 -0.21 -0.03 0.07 -0.04 1.87 1.66 1sqiA1 LYS 132 HB3 -0.26 -0.12 0.12 -0.04 1.79 1.49 1sqiA1 LYS 132 HG2 -0.22 0.08 0.00 -0.04 1.46 1.28 1sqiA1 LYS 132 HG3 -0.17 0.05 -0.18 -0.04 1.46 1.11 1sqiA1 LYS 132 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.50 1sqiA1 LYS 132 HD3 -0.11 -0.15 -0.04 -0.04 1.68 1.34 1sqiA1 LYS 132 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1sqiA1 LYS 132 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.81 1sqiA1 PHE 133 H -0.74 0.79 0.46 -0.55 8.34 8.30 1sqiA1 PHE 133 HA -0.45 0.43 1.08 -0.75 4.62 4.92 1sqiA1 PHE 133 HB2 -2.81 -0.02 0.00 -0.04 3.15 0.28 1sqiA1 PHE 133 HB3 -1.02 0.02 0.01 -0.04 3.06 2.02 1sqiA1 PHE 133 HD2 -0.55 0.09 -0.08 -0.04 7.28 6.71 1sqiA1 PHE 133 HE2 -0.21 -0.02 -0.10 -0.04 7.38 7.02 1sqiA1 PHE 133 HZ -0.20 -0.02 -0.11 -0.04 7.32 6.95 1sqiA1 ALA 134 H -0.05 0.47 0.35 -0.55 8.40 8.62 1sqiA1 ALA 134 HA 0.23 0.27 0.27 -0.75 4.34 4.35 1sqiA1 ALA 134 HB3 0.07 -0.00 0.03 -0.04 1.41 1.46 1sqiA1 VAL 135 H 0.29 0.62 0.23 -0.55 8.24 8.83 1sqiA1 VAL 135 HA 0.15 0.32 1.24 -0.75 4.13 5.10 1sqiA1 VAL 135 HB 0.17 -0.16 0.10 -0.04 2.12 2.18 1sqiA1 VAL 135 HG13 0.04 0.01 -0.20 -0.04 0.97 0.77 1sqiA1 VAL 135 HG23 0.33 0.00 -0.18 -0.04 0.95 1.06 1sqiA1 LEU 136 H 0.13 0.72 0.35 -0.55 8.37 9.03 1sqiA1 LEU 136 HA 0.15 0.17 1.09 -0.75 4.35 5.00 1sqiA1 LEU 136 HB2 0.33 -0.04 0.05 -0.04 1.64 1.94 1sqiA1 LEU 136 HB3 0.48 0.11 -0.02 -0.04 1.64 2.17 1sqiA1 LEU 136 HG 0.16 0.04 -0.13 -0.04 1.64 1.68 1sqiA1 LEU 136 HD13 0.18 -0.05 -0.28 -0.04 0.93 0.74 1sqiA1 LEU 136 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1sqiA1 GLN 137 H 0.14 0.47 0.25 -0.55 8.47 8.79 1sqiA1 GLN 137 HA -0.18 0.13 0.87 -0.75 4.36 4.43 1sqiA1 GLN 137 HB2 -0.02 -0.09 0.01 -0.04 2.15 2.01 1sqiA1 GLN 137 HB3 0.03 -0.05 0.21 -0.04 2.02 2.16 1sqiA1 GLN 137 HG2 -0.05 -0.10 -0.04 -0.04 2.40 2.17 1sqiA1 GLN 137 HG3 -0.16 0.21 -0.21 -0.04 2.39 2.19 1sqiA1 GLN 137 HE21 -0.18 -0.18 -0.50 -0.04 6.97 6.07 1sqiA1 GLN 137 HE22 -0.24 0.52 -0.22 -0.04 7.69 7.71 1sqiA1 THR 138 H -0.56 0.45 0.18 -0.55 8.28 7.81 1sqiA1 THR 138 HA -1.58 0.16 0.82 -0.75 4.39 3.03 1sqiA1 THR 138 HB -1.47 -0.05 -0.13 -0.04 4.32 2.64 1sqiA1 THR 138 HG23 -1.07 0.01 -0.27 -0.04 1.22 -0.14 1sqiA1 TYR 139 H -0.78 0.03 0.03 -0.55 8.29 7.02 1sqiA1 TYR 139 HA -0.22 0.05 0.20 -0.75 4.56 3.83 1sqiA1 TYR 139 HB2 -0.09 -0.02 -0.01 -0.04 3.06 2.90 1sqiA1 TYR 139 HB3 -0.14 -0.00 0.07 -0.04 2.98 2.86 1sqiA1 TYR 139 HD2 -0.05 0.03 -0.22 -0.04 7.15 6.87 1sqiA1 TYR 139 HE2 0.00 -0.02 -0.17 -0.04 6.85 6.62 1sqiA1 GLY 140 H 0.04 0.03 0.14 -0.55 8.43 8.10 1sqiA1 GLY 140 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 1sqiA1 GLY 140 HA3 0.09 0.16 0.35 -0.51 4.01 4.10 1sqiA1 ASP 141 H 0.03 0.20 0.19 -0.55 8.40 8.27 1sqiA1 ASP 141 HA -0.04 0.16 0.81 -0.75 4.63 4.80 1sqiA1 ASP 141 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 1sqiA1 ASP 141 HB3 0.12 -0.07 0.15 -0.04 2.70 2.86 1sqiA1 THR 142 H -0.20 0.43 -0.04 -0.55 8.28 7.93 1sqiA1 THR 142 HA -0.36 0.30 0.54 -0.75 4.39 4.12 1sqiA1 THR 142 HB -0.77 -0.01 -0.05 -0.04 4.32 3.45 1sqiA1 THR 142 HG23 -0.53 -0.01 -0.20 -0.04 1.22 0.44 1sqiA1 THR 143 H -0.41 0.46 0.42 -0.55 8.28 8.19 1sqiA1 THR 143 HA -0.37 0.09 1.08 -0.75 4.39 4.43 1sqiA1 THR 143 HB -0.14 0.03 0.06 -0.04 4.32 4.24 1sqiA1 THR 143 HG23 -0.17 0.02 -0.16 -0.04 1.22 0.87 1sqiA1 HIS 144 H -0.12 0.56 0.23 -0.55 8.41 8.53 1sqiA1 HIS 144 HA -0.24 0.23 0.89 -0.75 4.63 4.76 1sqiA1 HIS 144 HB2 0.07 -0.06 0.06 -0.04 3.26 3.30 1sqiA1 HIS 144 HB3 -0.11 0.01 -0.05 -0.04 3.20 3.00 1sqiA1 HIS 144 HD2 -0.09 0.00 -0.18 -0.04 6.97 6.66 1sqiA1 HIS 144 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.60 1sqiA1 THR 145 H -0.02 0.18 -0.10 -0.55 8.28 7.79 1sqiA1 THR 145 HA 0.10 0.34 1.16 -0.75 4.39 5.23 1sqiA1 THR 145 HB 0.05 -0.09 0.03 -0.04 4.32 4.26 1sqiA1 THR 145 HG23 0.09 0.02 -0.17 -0.04 1.22 1.12 1sqiA1 LEU 146 H 0.11 0.61 0.28 -0.55 8.37 8.82 1sqiA1 LEU 146 HA 0.14 0.21 0.84 -0.75 4.35 4.79 1sqiA1 LEU 146 HB2 0.03 -0.11 0.10 -0.04 1.64 1.62 1sqiA1 LEU 146 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 1sqiA1 LEU 146 HG 0.17 0.04 -0.08 -0.04 1.64 1.73 1sqiA1 LEU 146 HD13 0.12 0.00 -0.11 -0.04 0.93 0.89 1sqiA1 LEU 146 HD23 0.38 0.01 -0.15 -0.04 0.89 1.08 1sqiA1 VAL 147 H 0.00 0.64 0.39 -0.55 8.24 8.73 1sqiA1 VAL 147 HA -0.35 0.26 1.01 -0.75 4.13 4.29 1sqiA1 VAL 147 HB -0.25 -0.04 0.16 -0.04 2.12 1.95 1sqiA1 VAL 147 HG13 -0.52 -0.01 -0.13 -0.04 0.97 0.27 1sqiA1 VAL 147 HG23 -0.23 0.03 -0.23 -0.04 0.95 0.49 1sqiA1 GLU 148 H -0.43 0.87 0.30 -0.55 8.60 8.79 1sqiA1 GLU 148 HA -0.15 0.26 1.09 -0.75 4.29 4.74 1sqiA1 GLU 148 HB2 -0.14 -0.05 -0.03 -0.04 2.09 1.82 1sqiA1 GLU 148 HB3 -0.20 -0.05 0.19 -0.04 1.99 1.89 1sqiA1 GLU 148 HG2 -0.12 0.01 -0.21 -0.04 2.34 1.98 1sqiA1 GLU 148 HG3 -0.10 0.22 0.12 -0.04 2.34 2.54 1sqiA1 LYS 149 H -0.10 0.23 0.17 -0.55 8.42 8.17 1sqiA1 LYS 149 HA -0.16 0.12 0.75 -0.75 4.32 4.28 1sqiA1 LYS 149 HB2 -0.00 0.02 0.18 -0.04 1.87 2.02 1sqiA1 LYS 149 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 1sqiA1 LYS 149 HG2 -0.16 0.01 -0.05 -0.04 1.46 1.21 1sqiA1 LYS 149 HG3 -0.11 -0.05 -0.06 -0.04 1.46 1.20 1sqiA1 LYS 149 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 1sqiA1 LYS 149 HD3 0.12 0.05 -0.00 -0.04 1.68 1.80 1sqiA1 LYS 149 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1sqiA1 LYS 149 HE3 0.13 -0.06 -0.03 -0.04 2.99 2.99 1sqiA1 ILE 150 H -0.04 0.70 0.35 -0.55 8.25 8.70 1sqiA1 ILE 150 HA -0.01 0.13 0.97 -0.75 4.18 4.51 1sqiA1 ILE 150 HB -0.01 0.02 0.23 -0.04 1.89 2.09 1sqiA1 ILE 150 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.36 1sqiA1 ILE 150 HG13 -0.08 -0.01 -0.19 -0.04 1.21 0.89 1sqiA1 ILE 150 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.89 1sqiA1 ILE 150 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.72 1sqiA1 ASN 151 H 0.02 0.22 -0.00 -0.55 8.53 8.23 1sqiA1 ASN 151 HA 0.04 0.05 0.29 -0.75 4.76 4.38 1sqiA1 ASN 151 HB2 0.02 -0.03 0.02 -0.04 2.88 2.84 1sqiA1 ASN 151 HB3 0.03 0.08 0.03 -0.04 2.79 2.89 1sqiA1 ASN 151 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1sqiA1 ASN 151 HD22 0.02 -0.01 0.00 -0.04 7.74 7.72 1sqiA1 TYR 152 H 0.13 0.04 -0.20 -0.55 8.29 7.72 1sqiA1 TYR 152 HA 0.05 0.22 0.75 -0.75 4.56 4.83 1sqiA1 TYR 152 HB2 -0.02 0.03 -0.12 -0.04 3.06 2.91 1sqiA1 TYR 152 HB3 -0.01 0.03 0.01 -0.04 2.98 2.97 1sqiA1 TYR 152 HD2 0.04 0.09 -0.43 -0.04 7.15 6.81 1sqiA1 TYR 152 HE2 0.12 -0.10 -0.50 -0.04 6.85 6.34 1sqiA1 THR 153 H -0.40 0.60 0.25 -0.55 8.28 8.18 1sqiA1 THR 153 HA -0.14 0.21 0.59 -0.75 4.39 4.30 1sqiA1 THR 153 HB -0.05 -0.04 0.15 -0.04 4.32 4.34 1sqiA1 THR 153 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.10 1sqiA1 GLY 154 H -1.43 -0.03 -0.29 -0.55 8.43 6.13 1sqiA1 GLY 154 HA2 -0.88 0.13 0.45 -0.51 4.01 3.19 1sqiA1 GLY 154 HA3 -0.53 -0.12 0.18 -0.51 4.01 3.03 1sqiA1 ARG 155 H -0.12 0.07 0.06 -0.55 8.46 7.91 1sqiA1 ARG 155 HA 0.00 0.17 0.35 -0.75 4.34 4.10 1sqiA1 ARG 155 HB2 0.10 0.06 -0.15 -0.04 1.90 1.87 1sqiA1 ARG 155 HB3 0.01 0.06 0.06 -0.04 1.80 1.90 1sqiA1 ARG 155 HG2 -0.10 -0.04 0.08 -0.04 1.67 1.57 1sqiA1 ARG 155 HG3 0.05 -0.08 0.07 -0.04 1.67 1.67 1sqiA1 ARG 155 HD2 0.09 -0.00 -0.20 -0.04 3.22 3.07 1sqiA1 ARG 155 HD3 0.03 0.17 0.02 -0.04 3.22 3.40 1sqiA1 PHE 156 H 0.32 -0.09 -0.28 -0.55 8.34 7.74 1sqiA1 PHE 156 HA 0.07 0.32 0.82 -0.75 4.62 5.08 1sqiA1 PHE 156 HB2 0.00 0.05 -0.34 -0.04 3.15 2.83 1sqiA1 PHE 156 HB3 -0.01 -0.19 0.01 -0.04 3.06 2.83 1sqiA1 PHE 156 HD2 -0.63 0.05 -0.12 -0.04 7.28 6.54 1sqiA1 PHE 156 HE2 -0.40 0.03 -0.17 -0.04 7.38 6.80 1sqiA1 PHE 156 HZ 0.05 -0.04 -0.23 -0.04 7.32 7.07 1sqiA1 LEU 157 H 0.29 0.24 0.05 -0.55 8.37 8.41 1sqiA1 LEU 157 HA -0.56 0.15 0.41 -0.75 4.35 3.59 1sqiA1 LEU 157 HB2 -0.36 -0.06 -0.19 -0.04 1.64 0.99 1sqiA1 LEU 157 HB3 0.07 0.08 -0.11 -0.04 1.64 1.63 1sqiA1 LEU 157 HG -0.98 0.16 -0.47 -0.04 1.64 0.30 1sqiA1 LEU 157 HD13 -0.25 -0.01 -0.18 -0.04 0.93 0.45 1sqiA1 LEU 157 HD23 -0.26 -0.01 -0.02 -0.04 0.89 0.56 1sqiA1 PRO 158 HA 0.31 -0.05 0.33 -0.51 4.44 4.52 1sqiA1 PRO 158 HB2 0.15 0.07 -0.21 -0.04 2.28 2.25 1sqiA1 PRO 158 HB3 0.19 -0.04 -0.16 -0.04 2.02 1.96 1sqiA1 PRO 158 HG2 0.04 0.05 -0.09 -0.04 2.03 1.99 1sqiA1 PRO 158 HG3 -0.17 0.07 -0.17 -0.04 2.03 1.72 1sqiA1 PRO 158 HD2 -0.10 0.15 0.06 -0.04 3.68 3.75 1sqiA1 PRO 158 HD3 -1.13 0.15 -0.01 -0.04 3.65 2.62 1sqiA1 GLY 159 H 0.25 0.10 0.14 -0.55 8.43 8.37 1sqiA1 GLY 159 HA2 0.08 0.02 0.34 -0.51 4.01 3.93 1sqiA1 GLY 159 HA3 0.02 0.17 0.60 -0.51 4.01 4.29 1sqiA1 PHE 160 H 0.47 0.42 -0.27 -0.55 8.34 8.41 1sqiA1 PHE 160 HA 0.10 0.20 0.76 -0.75 4.62 4.92 1sqiA1 PHE 160 HB2 0.30 -0.02 0.09 -0.04 3.15 3.48 1sqiA1 PHE 160 HB3 0.20 -0.03 -0.11 -0.04 3.06 3.07 1sqiA1 PHE 160 HD2 0.13 0.05 -0.37 -0.04 7.28 7.06 1sqiA1 PHE 160 HE2 0.09 -0.01 -0.22 -0.04 7.38 7.20 1sqiA1 PHE 160 HZ 0.16 -0.01 -0.20 -0.04 7.32 7.22 1sqiA1 GLU 161 H 0.19 0.70 0.38 -0.55 8.60 9.31 1sqiA1 GLU 161 HA 0.19 0.13 0.88 -0.75 4.29 4.74 1sqiA1 GLU 161 HB2 0.15 0.04 0.13 -0.04 2.09 2.37 1sqiA1 GLU 161 HB3 0.14 0.02 0.15 -0.04 1.99 2.26 1sqiA1 GLU 161 HG2 0.15 -0.02 0.05 -0.04 2.34 2.47 1sqiA1 GLU 161 HG3 0.18 -0.01 -0.20 -0.04 2.34 2.27 1sqiA1 ALA 162 H 0.11 0.06 0.14 -0.55 8.40 8.17 1sqiA1 ALA 162 HA 0.06 0.17 0.50 -0.75 4.34 4.31 1sqiA1 ALA 162 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1sqiA1 PRO 163 HA 0.04 -0.05 0.32 -0.51 4.44 4.24 1sqiA1 PRO 163 HB2 -0.43 -0.00 -0.08 -0.04 2.28 1.73 1sqiA1 PRO 163 HB3 -0.17 -0.02 -0.10 -0.04 2.02 1.69 1sqiA1 PRO 163 HG2 -0.12 0.09 -0.05 -0.04 2.03 1.91 1sqiA1 PRO 163 HG3 -0.05 0.07 -0.46 -0.04 2.03 1.55 1sqiA1 PRO 163 HD2 -0.04 0.07 0.12 -0.04 3.68 3.79 1sqiA1 PRO 163 HD3 0.01 0.32 0.13 -0.04 3.65 4.06 1sqiA1 THR 164 H -0.17 0.05 0.09 -0.55 8.28 7.70 1sqiA1 THR 164 HA -0.06 0.12 0.19 -0.75 4.39 3.88 1sqiA1 THR 164 HB -0.36 -0.00 0.07 -0.04 4.32 3.98 1sqiA1 THR 164 HG23 -0.74 -0.02 -0.01 -0.04 1.22 0.41 1sqiA1 TYR 165 H -0.45 0.21 -0.67 -0.55 8.29 6.83 1sqiA1 TYR 165 HA -0.03 0.16 0.77 -0.75 4.56 4.70 1sqiA1 TYR 165 HB2 -0.03 -0.09 0.11 -0.04 3.06 3.01 1sqiA1 TYR 165 HB3 -0.06 0.05 -0.39 -0.04 2.98 2.54 1sqiA1 TYR 165 HD2 -0.07 -0.05 -0.22 -0.04 7.15 6.77 1sqiA1 TYR 165 HE2 0.10 -0.01 -0.14 -0.04 6.85 6.76 1sqiA1 LYS 166 H 0.32 0.22 0.14 -0.55 8.42 8.54 1sqiA1 LYS 166 HA -0.09 0.07 0.13 -0.75 4.32 3.68 1sqiA1 LYS 166 HB2 -0.01 0.08 -0.23 -0.04 1.87 1.68 1sqiA1 LYS 166 HB3 0.03 -0.06 -0.08 -0.04 1.79 1.65 1sqiA1 LYS 166 HG2 -0.02 -0.17 0.09 -0.04 1.46 1.32 1sqiA1 LYS 166 HG3 -0.06 0.13 0.13 -0.04 1.46 1.63 1sqiA1 LYS 166 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1sqiA1 LYS 166 HD3 0.00 -0.08 -0.14 -0.04 1.68 1.42 1sqiA1 LYS 166 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 1sqiA1 LYS 166 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1sqiA1 ASP 167 H 0.05 0.28 0.08 -0.55 8.40 8.27 1sqiA1 ASP 167 HA 0.07 0.14 0.83 -0.75 4.63 4.91 1sqiA1 ASP 167 HB2 0.14 0.03 0.02 -0.04 2.71 2.86 1sqiA1 ASP 167 HB3 0.07 0.06 0.20 -0.04 2.70 2.99 1sqiA1 THR 168 H 0.03 0.21 0.04 -0.55 8.28 8.02 1sqiA1 THR 168 HA 0.01 0.12 0.24 -0.75 4.39 4.01 1sqiA1 THR 168 HB 0.01 -0.02 0.05 -0.04 4.32 4.33 1sqiA1 THR 168 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 1sqiA1 LEU 169 H 0.01 0.00 -0.25 -0.55 8.37 7.58 1sqiA1 LEU 169 HA -0.00 0.13 0.64 -0.75 4.35 4.36 1sqiA1 LEU 169 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 1sqiA1 LEU 169 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1sqiA1 LEU 169 HG -0.01 0.07 -0.18 -0.04 1.64 1.48 1sqiA1 LEU 169 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1sqiA1 LEU 169 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1sqiA1 LEU 170 H 0.01 0.26 -0.18 -0.55 8.37 7.91 1sqiA1 LEU 170 HA -0.01 0.09 0.13 -0.75 4.35 3.81 1sqiA1 LEU 170 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 1sqiA1 LEU 170 HB3 0.00 0.07 0.03 -0.04 1.64 1.70 1sqiA1 LEU 170 HG 0.03 -0.15 0.07 -0.04 1.64 1.54 1sqiA1 LEU 170 HD13 0.04 -0.00 0.07 -0.04 0.93 1.00 1sqiA1 LEU 170 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 1sqiA1 PRO 171 HA -0.02 0.15 0.54 -0.51 4.44 4.60 1sqiA1 PRO 171 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1sqiA1 PRO 171 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.04 1sqiA1 PRO 171 HG2 -0.01 0.13 -0.01 -0.04 2.03 2.10 1sqiA1 PRO 171 HG3 -0.01 -0.03 0.02 -0.04 2.03 1.97 1sqiA1 PRO 171 HD2 -0.00 -0.01 -0.15 -0.04 3.68 3.48 1sqiA1 PRO 171 HD3 -0.01 0.09 0.03 -0.04 3.65 3.73 1sqiA1 LYS 172 H -0.02 0.43 -0.26 -0.55 8.42 8.02 1sqiA1 LYS 172 HA -0.03 0.07 0.73 -0.75 4.32 4.34 1sqiA1 LYS 172 HB2 -0.02 0.11 0.09 -0.04 1.87 2.01 1sqiA1 LYS 172 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.80 1sqiA1 LYS 172 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1sqiA1 LYS 172 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1sqiA1 LYS 172 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 1sqiA1 LYS 172 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1sqiA1 LYS 172 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1sqiA1 LYS 172 HE3 -0.01 0.09 0.02 -0.04 2.99 3.05 1sqiA1 LEU 173 H -0.03 0.29 -0.25 -0.55 8.37 7.83 1sqiA1 LEU 173 HA -0.06 0.12 0.80 -0.75 4.35 4.46 1sqiA1 LEU 173 HB2 -0.04 0.08 0.06 -0.04 1.64 1.70 1sqiA1 LEU 173 HB3 -0.04 0.08 0.08 -0.04 1.64 1.72 1sqiA1 LEU 173 HG -0.02 0.08 -0.09 -0.04 1.64 1.56 1sqiA1 LEU 173 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1sqiA1 LEU 173 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1sqiA1 PRO 174 HA -0.21 0.02 0.41 -0.51 4.44 4.15 1sqiA1 PRO 174 HB2 -1.29 0.04 -0.04 -0.04 2.28 0.94 1sqiA1 PRO 174 HB3 -0.48 -0.03 0.05 -0.04 2.02 1.51 1sqiA1 PRO 174 HG2 -0.14 0.13 0.10 -0.04 2.03 2.08 1sqiA1 PRO 174 HG3 -0.16 -0.01 0.06 -0.04 2.03 1.87 1sqiA1 PRO 174 HD2 -0.07 0.15 0.18 -0.04 3.68 3.89 1sqiA1 PRO 174 HD3 -0.10 0.16 0.19 -0.04 3.65 3.86 1sqiA1 SER 175 H -0.14 0.04 0.15 -0.55 8.46 7.97 1sqiA1 SER 175 HA -0.03 0.12 0.41 -0.75 4.49 4.23 1sqiA1 SER 175 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 1sqiA1 SER 175 HB3 0.00 -0.11 0.04 -0.04 3.93 3.82 1sqiA1 CYS 176 H -0.02 0.17 0.22 -0.55 8.50 8.32 1sqiA1 CYS 176 HA 0.09 0.21 0.67 -0.75 4.58 4.79 1sqiA1 CYS 176 HB2 -0.05 -0.02 0.05 -0.04 2.97 2.91 1sqiA1 CYS 176 HB3 0.01 -0.04 0.03 -0.04 2.97 2.93 1sqiA1 ASN 177 H -0.04 0.07 0.02 -0.55 8.53 8.03 1sqiA1 ASN 177 HA -0.05 0.04 0.27 -0.75 4.76 4.26 1sqiA1 ASN 177 HB2 -0.02 0.09 -0.16 -0.04 2.88 2.75 1sqiA1 ASN 177 HB3 -0.03 -0.08 0.10 -0.04 2.79 2.75 1sqiA1 ASN 177 HD21 0.07 0.04 -0.17 -0.04 7.03 6.93 1sqiA1 ASN 177 HD22 -0.00 -0.05 -0.27 -0.04 7.74 7.37 1sqiA1 LEU 178 H -0.13 0.08 -0.23 -0.55 8.37 7.54 1sqiA1 LEU 178 HA -0.07 0.12 0.70 -0.75 4.35 4.35 1sqiA1 LEU 178 HB2 -0.26 0.00 -0.04 -0.04 1.64 1.31 1sqiA1 LEU 178 HB3 -0.13 -0.06 -0.09 -0.04 1.64 1.33 1sqiA1 LEU 178 HG -0.07 0.03 -0.17 -0.04 1.64 1.39 1sqiA1 LEU 178 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.79 1sqiA1 LEU 178 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 1sqiA1 GLU 179 H -0.06 0.70 0.37 -0.55 8.60 9.06 1sqiA1 GLU 179 HA -0.07 0.11 0.62 -0.75 4.29 4.20 1sqiA1 GLU 179 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 1sqiA1 GLU 179 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.90 1sqiA1 GLU 179 HG2 -0.05 0.11 0.05 -0.04 2.34 2.41 1sqiA1 GLU 179 HG3 -0.04 -0.08 -0.04 -0.04 2.34 2.14 1sqiA1 ILE 180 H -0.03 0.27 0.31 -0.55 8.25 8.25 1sqiA1 ILE 180 HA 0.00 0.09 0.67 -0.75 4.18 4.19 1sqiA1 ILE 180 HB -0.01 0.05 -0.35 -0.04 1.89 1.54 1sqiA1 ILE 180 HG12 0.11 0.19 0.06 -0.04 1.49 1.81 1sqiA1 ILE 180 HG13 0.05 0.01 0.13 -0.04 1.21 1.36 1sqiA1 ILE 180 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 1sqiA1 ILE 180 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 1sqiA1 ILE 181 H 0.07 0.18 0.12 -0.55 8.25 8.08 1sqiA1 ILE 181 HA -0.01 0.13 0.76 -0.75 4.18 4.31 1sqiA1 ILE 181 HB -0.08 0.00 0.14 -0.04 1.89 1.91 1sqiA1 ILE 181 HG12 0.05 0.03 -0.03 -0.04 1.49 1.50 1sqiA1 ILE 181 HG13 0.05 -0.06 0.03 -0.04 1.21 1.19 1sqiA1 ILE 181 HG23 -0.58 0.01 -0.15 -0.04 0.93 0.16 1sqiA1 ILE 181 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1sqiA1 ASP 182 H -0.00 0.70 0.43 -0.55 8.40 8.98 1sqiA1 ASP 182 HA 0.15 0.16 0.75 -0.75 4.63 4.94 1sqiA1 ASP 182 HB2 0.09 -0.06 -0.02 -0.04 2.71 2.67 1sqiA1 ASP 182 HB3 0.12 -0.05 -0.00 -0.04 2.70 2.72 1sqiA1 HIS 183 H -0.10 0.22 0.29 -0.55 8.41 8.27 1sqiA1 HIS 183 HA 0.18 0.21 0.57 -0.75 4.63 4.83 1sqiA1 HIS 183 HB2 0.04 0.08 0.05 -0.04 3.26 3.39 1sqiA1 HIS 183 HB3 0.23 0.17 -0.09 -0.04 3.20 3.47 1sqiA1 HIS 183 HD2 -0.10 0.00 -0.26 -0.04 6.97 6.57 1sqiA1 HIS 183 HE1 0.36 0.00 -0.14 -0.04 7.75 7.94 1sqiA1 ILE 184 H 0.15 0.48 0.33 -0.55 8.25 8.66 1sqiA1 ILE 184 HA -0.17 0.24 1.14 -0.75 4.18 4.64 1sqiA1 ILE 184 HB 0.08 -0.01 0.13 -0.04 1.89 2.05 1sqiA1 ILE 184 HG12 -0.25 0.01 0.02 -0.04 1.49 1.22 1sqiA1 ILE 184 HG13 -0.54 -0.06 -0.19 -0.04 1.21 0.37 1sqiA1 ILE 184 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.65 1sqiA1 ILE 184 HD13 -0.12 -0.00 -0.04 -0.04 0.88 0.68 1sqiA1 VAL 185 H -0.33 0.56 0.31 -0.55 8.24 8.22 1sqiA1 VAL 185 HA -0.15 0.35 0.89 -0.75 4.13 4.48 1sqiA1 VAL 185 HB -0.52 -0.15 0.12 -0.04 2.12 1.53 1sqiA1 VAL 185 HG13 -0.16 -0.01 -0.31 -0.04 0.97 0.44 1sqiA1 VAL 185 HG23 -0.27 0.01 -0.15 -0.04 0.95 0.50 1sqiA1 GLY 186 H -0.19 0.77 0.33 -0.55 8.43 8.80 1sqiA1 GLY 186 HA2 -0.29 0.23 0.92 -0.51 4.01 4.36 1sqiA1 GLY 186 HA3 -0.70 0.00 0.29 -0.51 4.01 3.09 1sqiA1 ASN 187 H -0.42 0.49 0.28 -0.55 8.53 8.33 1sqiA1 ASN 187 HA -0.22 -0.01 0.80 -0.75 4.76 4.58 1sqiA1 ASN 187 HB2 -0.77 0.09 0.08 -0.04 2.88 2.23 1sqiA1 ASN 187 HB3 -0.14 0.07 -0.05 -0.04 2.79 2.62 1sqiA1 ASN 187 HD21 -0.15 -0.00 -0.07 -0.04 7.03 6.76 1sqiA1 ASN 187 HD22 -0.60 0.09 -0.02 -0.04 7.74 7.17 1sqiA1 GLN 188 H -0.11 0.47 0.20 -0.55 8.47 8.49 1sqiA1 GLN 188 HA -0.07 0.11 0.93 -0.75 4.36 4.58 1sqiA1 GLN 188 HB2 -0.06 -0.05 0.00 -0.04 2.15 2.00 1sqiA1 GLN 188 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.92 1sqiA1 GLN 188 HG2 -0.18 0.17 -0.04 -0.04 2.40 2.31 1sqiA1 GLN 188 HG3 -0.10 -0.06 -0.21 -0.04 2.39 1.99 1sqiA1 GLN 188 HE21 -1.60 -0.05 -0.22 -0.04 6.97 5.05 1sqiA1 GLN 188 HE22 -0.58 0.23 -0.34 -0.04 7.69 6.95 1sqiA1 PRO 189 HA 0.02 0.07 0.51 -0.51 4.44 4.53 1sqiA1 PRO 189 HB2 0.01 0.11 -0.03 -0.04 2.28 2.33 1sqiA1 PRO 189 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1sqiA1 PRO 189 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 1sqiA1 PRO 189 HG3 0.02 0.07 0.02 -0.04 2.03 2.10 1sqiA1 PRO 189 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1sqiA1 PRO 189 HD3 0.02 0.15 0.13 -0.04 3.65 3.91 1sqiA1 ASP 190 H 0.01 0.12 0.14 -0.55 8.40 8.12 1sqiA1 ASP 190 HA 0.00 -0.01 0.44 -0.75 4.63 4.31 1sqiA1 ASP 190 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 1sqiA1 ASP 190 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 1sqiA1 GLN 191 H 0.00 0.13 0.20 -0.55 8.47 8.25 1sqiA1 GLN 191 HA 0.01 -0.02 0.35 -0.75 4.36 3.94 1sqiA1 GLN 191 HB2 0.01 0.25 -0.29 -0.04 2.15 2.08 1sqiA1 GLN 191 HB3 0.01 -0.01 0.22 -0.04 2.02 2.20 1sqiA1 GLN 191 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1sqiA1 GLN 191 HG3 0.01 -0.02 -0.11 -0.04 2.39 2.22 1sqiA1 GLN 191 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1sqiA1 GLN 191 HE22 0.01 -0.00 0.00 -0.04 7.69 7.65 1sqiA1 GLU 192 H -0.00 0.31 -0.15 -0.55 8.60 8.21 1sqiA1 GLU 192 HA 0.01 0.18 0.80 -0.75 4.29 4.53 1sqiA1 GLU 192 HB2 -0.01 0.21 -0.04 -0.04 2.09 2.21 1sqiA1 GLU 192 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.95 1sqiA1 GLU 192 HG2 0.01 -0.00 -0.14 -0.04 2.34 2.16 1sqiA1 GLU 192 HG3 0.00 0.25 -0.31 -0.04 2.34 2.24 1sqiA1 MET 193 H -0.01 0.07 -0.07 -0.55 8.47 7.91 1sqiA1 MET 193 HA -0.03 0.14 0.29 -0.75 4.52 4.17 1sqiA1 MET 193 HB2 -0.03 0.07 -0.17 -0.04 2.15 1.98 1sqiA1 MET 193 HB3 -0.01 -0.08 -0.01 -0.04 2.03 1.89 1sqiA1 MET 193 HG2 -0.01 -0.02 -0.34 -0.04 2.63 2.22 1sqiA1 MET 193 HG3 -0.04 0.12 -0.16 -0.04 2.56 2.44 1sqiA1 MET 193 HE3 -0.00 0.00 -0.14 -0.04 2.10 1.92 1sqiA1 GLU 194 H 0.02 0.11 -0.19 -0.55 8.60 7.99 1sqiA1 GLU 194 HA 0.04 0.07 0.32 -0.75 4.29 3.96 1sqiA1 GLU 194 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1sqiA1 GLU 194 HB3 0.04 0.06 -0.03 -0.04 1.99 2.01 1sqiA1 GLU 194 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1sqiA1 GLU 194 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 1sqiA1 SER 195 H 0.04 0.13 -0.24 -0.55 8.46 7.84 1sqiA1 SER 195 HA 0.07 0.05 0.38 -0.75 4.49 4.24 1sqiA1 SER 195 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 1sqiA1 SER 195 HB3 0.06 0.03 -0.04 -0.04 3.93 3.94 1sqiA1 ALA 196 H 0.06 0.54 -0.11 -0.55 8.40 8.34 1sqiA1 ALA 196 HA 0.11 0.01 0.36 -0.75 4.34 4.06 1sqiA1 ALA 196 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 1sqiA1 SER 197 H 0.10 0.75 -0.02 -0.55 8.46 8.74 1sqiA1 SER 197 HA 0.32 0.04 0.51 -0.75 4.49 4.61 1sqiA1 SER 197 HB2 0.07 -0.05 -0.04 -0.04 3.95 3.89 1sqiA1 SER 197 HB3 0.05 -0.02 0.06 -0.04 3.93 3.99 1sqiA1 GLU 198 H 0.12 0.73 -0.09 -0.55 8.60 8.82 1sqiA1 GLU 198 HA 0.10 -0.06 0.33 -0.75 4.29 3.91 1sqiA1 GLU 198 HB2 0.10 0.14 0.22 -0.04 2.09 2.51 1sqiA1 GLU 198 HB3 0.07 -0.04 -0.03 -0.04 1.99 1.94 1sqiA1 GLU 198 HG2 0.06 0.04 0.05 -0.04 2.34 2.46 1sqiA1 GLU 198 HG3 0.05 -0.07 -0.06 -0.04 2.34 2.22 1sqiA1 TRP 199 H 0.27 0.58 -0.19 -0.55 7.97 8.09 1sqiA1 TRP 199 HA -0.08 0.01 0.42 -0.75 4.62 4.21 1sqiA1 TRP 199 HB2 -0.09 0.05 0.11 -0.04 3.23 3.25 1sqiA1 TRP 199 HB3 -0.27 0.17 0.08 -0.04 3.23 3.17 1sqiA1 TRP 199 HD1 -0.09 0.00 0.01 -0.04 7.22 7.10 1sqiA1 TRP 199 HE1 -0.10 -0.02 0.10 -0.04 10.20 10.14 1sqiA1 TRP 199 HE3 -1.54 0.05 -0.38 -0.04 7.59 5.67 1sqiA1 TRP 199 HZ2 -0.09 -0.04 -0.16 -0.04 7.44 7.11 1sqiA1 TRP 199 HZ3 -0.52 -0.02 -0.15 -0.04 7.13 6.40 1sqiA1 TRP 199 HH2 -0.00 -0.06 -0.18 -0.04 7.19 6.91 1sqiA1 TYR 200 H 0.38 0.41 -0.26 -0.55 8.29 8.28 1sqiA1 TYR 200 HA -0.19 -0.02 0.55 -0.75 4.56 4.15 1sqiA1 TYR 200 HB2 0.10 0.24 0.10 -0.04 3.06 3.46 1sqiA1 TYR 200 HB3 -0.18 -0.09 -0.08 -0.04 2.98 2.59 1sqiA1 TYR 200 HD2 -0.17 0.07 0.01 -0.04 7.15 7.02 1sqiA1 TYR 200 HE2 0.21 -0.03 -0.09 -0.04 6.85 6.90 1sqiA1 LEU 201 H 0.13 0.35 -0.10 -0.55 8.37 8.20 1sqiA1 LEU 201 HA 0.12 0.18 0.40 -0.75 4.35 4.30 1sqiA1 LEU 201 HB2 0.06 0.02 0.10 -0.04 1.64 1.79 1sqiA1 LEU 201 HB3 0.09 0.04 0.04 -0.04 1.64 1.76 1sqiA1 LEU 201 HG 0.11 0.12 -0.12 -0.04 1.64 1.72 1sqiA1 LEU 201 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.85 1sqiA1 LEU 201 HD23 0.12 -0.03 -0.41 -0.04 0.89 0.53 1sqiA1 LYS 202 H -0.06 0.53 -0.06 -0.55 8.42 8.28 1sqiA1 LYS 202 HA -0.05 0.09 0.42 -0.75 4.32 4.03 1sqiA1 LYS 202 HB2 -0.04 -0.07 0.05 -0.04 1.87 1.77 1sqiA1 LYS 202 HB3 -0.12 0.04 0.09 -0.04 1.79 1.76 1sqiA1 LYS 202 HG2 -0.13 0.06 -0.27 -0.04 1.46 1.07 1sqiA1 LYS 202 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1sqiA1 LYS 202 HD2 -0.04 0.08 0.04 -0.04 1.69 1.73 1sqiA1 LYS 202 HD3 -0.03 -0.10 -0.01 -0.04 1.68 1.51 1sqiA1 LYS 202 HE2 -0.03 -0.08 -0.03 -0.04 2.99 2.81 1sqiA1 LYS 202 HE3 -0.08 -0.04 -0.07 -0.04 2.99 2.76 1sqiA1 ASN 203 H -0.44 0.52 0.02 -0.55 8.53 8.08 1sqiA1 ASN 203 HA -0.30 0.13 0.58 -0.75 4.76 4.41 1sqiA1 ASN 203 HB2 -1.58 0.13 0.12 -0.04 2.88 1.51 1sqiA1 ASN 203 HB3 -0.74 -0.11 0.06 -0.04 2.79 1.96 1sqiA1 ASN 203 HD21 -0.52 -0.01 -0.04 -0.04 7.03 6.41 1sqiA1 ASN 203 HD22 -2.58 0.00 0.05 -0.04 7.74 5.17 1sqiA1 LEU 204 H -0.37 0.27 -0.10 -0.55 8.37 7.61 1sqiA1 LEU 204 HA -0.04 0.21 0.86 -0.75 4.35 4.63 1sqiA1 LEU 204 HB2 -0.67 0.07 0.02 -0.04 1.64 1.01 1sqiA1 LEU 204 HB3 -0.48 -0.07 0.03 -0.04 1.64 1.08 1sqiA1 LEU 204 HG -0.71 0.00 -0.19 -0.04 1.64 0.70 1sqiA1 LEU 204 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 1sqiA1 LEU 204 HD23 0.06 0.03 -0.18 -0.04 0.89 0.76 1sqiA1 GLN 205 H -0.04 0.18 -0.33 -0.55 8.47 7.74 1sqiA1 GLN 205 HA 0.09 0.29 0.41 -0.75 4.36 4.39 1sqiA1 GLN 205 HB2 0.17 0.12 0.01 -0.04 2.15 2.40 1sqiA1 GLN 205 HB3 0.11 -0.02 0.21 -0.04 2.02 2.28 1sqiA1 GLN 205 HG2 0.03 0.05 -0.00 -0.04 2.40 2.44 1sqiA1 GLN 205 HG3 0.03 0.02 -0.33 -0.04 2.39 2.07 1sqiA1 GLN 205 HE21 -0.01 -0.19 0.04 -0.04 6.97 6.78 1sqiA1 GLN 205 HE22 0.01 0.07 0.00 -0.04 7.69 7.73 1sqiA1 PHE 206 H 0.21 0.32 -0.11 -0.55 8.34 8.20 1sqiA1 PHE 206 HA -0.00 0.08 0.63 -0.75 4.62 4.58 1sqiA1 PHE 206 HB2 0.02 -0.02 -0.33 -0.04 3.15 2.78 1sqiA1 PHE 206 HB3 -0.13 -0.06 -0.09 -0.04 3.06 2.73 1sqiA1 PHE 206 HD2 -0.24 0.07 -0.42 -0.04 7.28 6.65 1sqiA1 PHE 206 HE2 -1.10 0.00 -0.14 -0.04 7.38 6.10 1sqiA1 PHE 206 HZ -1.15 -0.03 -0.10 -0.04 7.32 6.00 1sqiA1 HIS 207 H -0.34 0.53 0.22 -0.55 8.41 8.28 1sqiA1 HIS 207 HA 0.10 0.15 0.69 -0.75 4.63 4.81 1sqiA1 HIS 207 HB2 0.11 -0.03 0.10 -0.04 3.26 3.41 1sqiA1 HIS 207 HB3 0.13 0.11 -0.05 -0.04 3.20 3.34 1sqiA1 HIS 207 HD2 0.13 0.20 -0.26 -0.04 6.97 7.00 1sqiA1 HIS 207 HE1 -0.10 0.16 -0.14 -0.04 7.75 7.62 1sqiA1 ARG 208 H 0.10 0.12 0.10 -0.55 8.46 8.22 1sqiA1 ARG 208 HA -0.19 0.15 0.76 -0.75 4.34 4.31 1sqiA1 ARG 208 HB2 -0.24 -0.04 0.08 -0.04 1.90 1.65 1sqiA1 ARG 208 HB3 -0.43 -0.02 0.11 -0.04 1.80 1.42 1sqiA1 ARG 208 HG2 -2.28 -0.05 -0.34 -0.04 1.67 -1.05 1sqiA1 ARG 208 HG3 -0.72 0.17 0.04 -0.04 1.67 1.12 1sqiA1 ARG 208 HD2 -0.33 -0.03 -0.01 -0.04 3.22 2.81 1sqiA1 ARG 208 HD3 -0.70 -0.02 -0.03 -0.04 3.22 2.42 1sqiA1 PHE 209 H -0.12 0.83 0.27 -0.55 8.34 8.77 1sqiA1 PHE 209 HA 0.04 0.16 0.80 -0.75 4.62 4.86 1sqiA1 PHE 209 HB2 -0.15 0.04 -0.18 -0.04 3.15 2.82 1sqiA1 PHE 209 HB3 -0.10 -0.13 -0.16 -0.04 3.06 2.64 1sqiA1 PHE 209 HD2 0.16 -0.05 -0.16 -0.04 7.28 7.20 1sqiA1 PHE 209 HE2 0.09 0.03 -0.10 -0.04 7.38 7.36 1sqiA1 PHE 209 HZ 0.02 -0.10 -0.04 -0.04 7.32 7.15 1sqiA1 TRP 210 H -0.19 0.22 0.12 -0.55 7.97 7.57 1sqiA1 TRP 210 HA -0.19 0.19 1.06 -0.75 4.62 4.93 1sqiA1 TRP 210 HB2 -0.17 0.03 0.04 -0.04 3.23 3.08 1sqiA1 TRP 210 HB3 -0.16 -0.01 -0.07 -0.04 3.23 2.96 1sqiA1 TRP 210 HD1 -0.04 -0.01 0.07 -0.04 7.22 7.20 1sqiA1 TRP 210 HE1 -0.00 -0.02 -0.00 -0.04 10.20 10.13 1sqiA1 TRP 210 HE3 -0.02 0.04 -0.06 -0.04 7.59 7.51 1sqiA1 TRP 210 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.36 1sqiA1 TRP 210 HZ3 0.04 0.06 -0.01 -0.04 7.13 7.19 1sqiA1 TRP 210 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.16 1sqiA1 SER 211 H 0.14 0.29 0.18 -0.55 8.46 8.52 1sqiA1 SER 211 HA -0.09 0.14 0.52 -0.75 4.49 4.31 1sqiA1 SER 211 HB2 0.02 -0.19 -0.18 -0.04 3.95 3.56 1sqiA1 SER 211 HB3 0.06 0.25 -0.36 -0.04 3.93 3.84 1sqiA1 VAL 212 H -0.04 0.20 -0.01 -0.55 8.24 7.85 1sqiA1 VAL 212 HA 0.06 -0.08 0.03 -0.75 4.13 3.39 1sqiA1 VAL 212 HB 0.08 0.51 0.75 -0.04 2.12 3.41 1sqiA1 VAL 212 HG13 0.04 0.00 0.06 -0.04 0.97 1.04 1sqiA1 VAL 212 HG23 0.12 -0.03 -0.11 -0.04 0.95 0.89 1sqiA1 LEU 224 HA -0.03 -0.01 0.25 -0.75 4.35 3.81 1sqiA1 LEU 224 HB2 -0.03 -0.11 0.03 -0.04 1.64 1.49 1sqiA1 LEU 224 HB3 -0.18 0.00 0.03 -0.04 1.64 1.44 1sqiA1 LEU 224 HG -0.07 -0.02 -0.32 -0.04 1.64 1.19 1sqiA1 LEU 224 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1sqiA1 LEU 224 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1sqiA1 ARG 225 H -0.03 0.55 0.22 -0.55 8.46 8.65 1sqiA1 ARG 225 HA -0.04 0.19 0.74 -0.75 4.34 4.47 1sqiA1 ARG 225 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 1sqiA1 ARG 225 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 1sqiA1 ARG 225 HG2 -0.02 0.05 0.08 -0.04 1.67 1.74 1sqiA1 ARG 225 HG3 -0.02 0.05 -0.19 -0.04 1.67 1.46 1sqiA1 ARG 225 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1sqiA1 ARG 225 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1sqiA1 SER 226 H -0.03 0.25 0.13 -0.55 8.46 8.27 1sqiA1 SER 226 HA -0.05 0.34 0.86 -0.75 4.49 4.88 1sqiA1 SER 226 HB2 -0.08 -0.01 -0.14 -0.04 3.95 3.68 1sqiA1 SER 226 HB3 -0.04 0.02 -0.31 -0.04 3.93 3.56 1sqiA1 ILE 227 H -0.07 0.57 0.33 -0.55 8.25 8.52 1sqiA1 ILE 227 HA -0.12 0.18 0.92 -0.75 4.18 4.41 1sqiA1 ILE 227 HB -0.05 -0.02 0.11 -0.04 1.89 1.88 1sqiA1 ILE 227 HG12 -0.03 -0.08 -0.21 -0.04 1.49 1.13 1sqiA1 ILE 227 HG13 -0.02 -0.01 -0.12 -0.04 1.21 1.02 1sqiA1 ILE 227 HG23 -0.13 0.02 -0.15 -0.04 0.93 0.63 1sqiA1 ILE 227 HD13 -0.04 0.06 -0.10 -0.04 0.88 0.76 1sqiA1 VAL 228 H -0.18 0.24 0.13 -0.55 8.24 7.88 1sqiA1 VAL 228 HA -0.15 0.15 1.01 -0.75 4.13 4.40 1sqiA1 VAL 228 HB 0.08 0.18 0.08 -0.04 2.12 2.43 1sqiA1 VAL 228 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 1sqiA1 VAL 228 HG23 -0.29 -0.02 -0.13 -0.04 0.95 0.47 1sqiA1 VAL 229 H -0.11 0.42 0.12 -0.55 8.24 8.12 1sqiA1 VAL 229 HA -0.08 0.27 0.83 -0.75 4.13 4.39 1sqiA1 VAL 229 HB -0.09 0.16 0.11 -0.04 2.12 2.27 1sqiA1 VAL 229 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 1sqiA1 VAL 229 HG23 0.06 0.01 -0.18 -0.04 0.95 0.79 1sqiA1 ALA 230 H -0.28 0.49 0.26 -0.55 8.40 8.32 1sqiA1 ALA 230 HA -0.54 0.15 0.87 -0.75 4.34 4.07 1sqiA1 ALA 230 HB3 -0.40 -0.01 -0.08 -0.04 1.41 0.88 1sqiA1 ASN 231 H -1.07 0.18 0.22 -0.55 8.53 7.31 1sqiA1 ASN 231 HA -1.06 0.19 0.52 -0.75 4.76 3.65 1sqiA1 ASN 231 HB2 -0.18 -0.04 0.19 -0.04 2.88 2.81 1sqiA1 ASN 231 HB3 -1.02 0.05 0.15 -0.04 2.79 1.92 1sqiA1 ASN 231 HD21 -0.14 -0.01 0.05 -0.04 7.03 6.89 1sqiA1 ASN 231 HD22 -0.05 0.03 0.14 -0.04 7.74 7.81 1sqiA1 TYR 232 H 0.14 0.18 0.21 -0.55 8.29 8.27 1sqiA1 TYR 232 HA 0.20 0.18 0.22 -0.75 4.56 4.41 1sqiA1 TYR 232 HB2 0.07 0.15 0.22 -0.04 3.06 3.45 1sqiA1 TYR 232 HB3 0.03 -0.15 0.19 -0.04 2.98 3.01 1sqiA1 TYR 232 HD2 0.00 0.01 -0.04 -0.04 7.15 7.08 1sqiA1 TYR 232 HE2 -0.04 0.10 -0.06 -0.04 6.85 6.82 1sqiA1 GLU 233 H 0.05 -0.00 -0.09 -0.55 8.60 8.01 1sqiA1 GLU 233 HA -0.17 0.11 0.38 -0.75 4.29 3.86 1sqiA1 GLU 233 HB2 -0.05 -0.02 -0.10 -0.04 2.09 1.88 1sqiA1 GLU 233 HB3 -0.02 0.03 0.08 -0.04 1.99 2.05 1sqiA1 GLU 233 HG2 0.05 -0.14 0.09 -0.04 2.34 2.30 1sqiA1 GLU 233 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 1sqiA1 GLU 234 H -0.13 0.26 -0.55 -0.55 8.60 7.63 1sqiA1 GLU 234 HA -0.23 0.05 0.19 -0.75 4.29 3.54 1sqiA1 GLU 234 HB2 -0.06 0.12 -0.23 -0.04 2.09 1.89 1sqiA1 GLU 234 HB3 -0.16 -0.07 0.09 -0.04 1.99 1.81 1sqiA1 GLU 234 HG2 0.06 -0.00 -0.10 -0.04 2.34 2.26 1sqiA1 GLU 234 HG3 0.07 0.27 -0.22 -0.04 2.34 2.42 1sqiA1 SER 235 H -0.15 -0.02 -0.19 -0.55 8.46 7.55 1sqiA1 SER 235 HA -0.05 0.18 0.76 -0.75 4.49 4.62 1sqiA1 SER 235 HB2 0.02 -0.03 0.18 -0.04 3.95 4.08 1sqiA1 SER 235 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 1sqiA1 ILE 236 H -0.32 -0.04 -0.01 -0.55 8.25 7.33 1sqiA1 ILE 236 HA -0.43 0.21 0.88 -0.75 4.18 4.09 1sqiA1 ILE 236 HB -0.67 -0.17 0.12 -0.04 1.89 1.13 1sqiA1 ILE 236 HG12 -0.94 0.00 -0.20 -0.04 1.49 0.31 1sqiA1 ILE 236 HG13 -0.39 0.05 -0.44 -0.04 1.21 0.38 1sqiA1 ILE 236 HG23 -0.65 0.01 -0.21 -0.04 0.93 0.04 1sqiA1 ILE 236 HD13 -0.75 0.00 -0.25 -0.04 0.88 -0.15 1sqiA1 LYS 237 H 0.15 0.27 0.09 -0.55 8.42 8.37 1sqiA1 LYS 237 HA -0.16 0.30 1.06 -0.75 4.32 4.76 1sqiA1 LYS 237 HB2 0.11 0.19 0.13 -0.04 1.87 2.25 1sqiA1 LYS 237 HB3 0.04 -0.08 -0.05 -0.04 1.79 1.65 1sqiA1 LYS 237 HG2 -0.34 -0.03 -0.10 -0.04 1.46 0.95 1sqiA1 LYS 237 HG3 -0.34 0.03 -0.31 -0.04 1.46 0.80 1sqiA1 LYS 237 HD2 -0.06 0.07 -0.08 -0.04 1.69 1.59 1sqiA1 LYS 237 HD3 0.07 -0.06 -0.11 -0.04 1.68 1.55 1sqiA1 LYS 237 HE2 -2.29 -0.05 -0.10 -0.04 2.99 0.50 1sqiA1 LYS 237 HE3 -0.58 0.13 -0.10 -0.04 2.99 2.39 1sqiA1 MET 238 H -0.08 0.76 0.23 -0.55 8.47 8.84 1sqiA1 MET 238 HA 0.07 0.31 1.12 -0.75 4.52 5.26 1sqiA1 MET 238 HB2 -0.23 -0.04 0.14 -0.04 2.15 1.97 1sqiA1 MET 238 HB3 -0.04 0.05 0.04 -0.04 2.03 2.04 1sqiA1 MET 238 HG2 0.16 -0.11 -0.39 -0.04 2.63 2.25 1sqiA1 MET 238 HG3 0.04 -0.03 -0.12 -0.04 2.56 2.41 1sqiA1 MET 238 HE3 0.28 -0.01 -0.10 -0.04 2.10 2.24 1sqiA1 PRO 239 HA -0.17 0.18 0.80 -0.51 4.44 4.74 1sqiA1 PRO 239 HB2 -0.18 -0.07 -0.08 -0.04 2.28 1.91 1sqiA1 PRO 239 HB3 -0.28 0.01 -0.08 -0.04 2.02 1.63 1sqiA1 PRO 239 HG2 -0.23 -0.00 -0.15 -0.04 2.03 1.62 1sqiA1 PRO 239 HG3 -0.63 0.04 -0.12 -0.04 2.03 1.28 1sqiA1 PRO 239 HD2 -0.02 0.24 -0.07 -0.04 3.68 3.79 1sqiA1 PRO 239 HD3 -0.07 0.14 -0.35 -0.04 3.65 3.33 1sqiA1 ILE 240 H -0.11 0.64 0.37 -0.55 8.25 8.59 1sqiA1 ILE 240 HA -0.17 0.24 1.08 -0.75 4.18 4.58 1sqiA1 ILE 240 HB -0.05 -0.10 0.26 -0.04 1.89 1.96 1sqiA1 ILE 240 HG12 -0.04 0.15 -0.10 -0.04 1.49 1.46 1sqiA1 ILE 240 HG13 0.09 -0.07 -0.10 -0.04 1.21 1.08 1sqiA1 ILE 240 HG23 -0.08 -0.00 -0.06 -0.04 0.93 0.75 1sqiA1 ILE 240 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 1sqiA1 ASN 241 H -0.17 0.77 0.34 -0.55 8.53 8.92 1sqiA1 ASN 241 HA -0.07 0.36 1.22 -0.75 4.76 5.52 1sqiA1 ASN 241 HB2 -0.11 -0.05 0.01 -0.04 2.88 2.68 1sqiA1 ASN 241 HB3 -0.05 -0.02 0.07 -0.04 2.79 2.75 1sqiA1 ASN 241 HD21 0.04 0.00 -0.19 -0.04 7.03 6.84 1sqiA1 ASN 241 HD22 -0.03 -0.01 -0.15 -0.04 7.74 7.50 1sqiA1 GLU 242 H -0.04 0.54 0.39 -0.55 8.60 8.94 1sqiA1 GLU 242 HA -0.03 0.29 0.71 -0.75 4.29 4.51 1sqiA1 GLU 242 HB2 -0.03 -0.06 -0.30 -0.04 2.09 1.66 1sqiA1 GLU 242 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 1sqiA1 GLU 242 HG2 -0.01 0.13 0.09 -0.04 2.34 2.51 1sqiA1 GLU 242 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.29 1sqiA1 PRO 243 HA 0.01 0.08 0.57 -0.51 4.44 4.58 1sqiA1 PRO 243 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 1sqiA1 PRO 243 HB3 0.02 -0.08 0.11 -0.04 2.02 2.03 1sqiA1 PRO 243 HG2 0.01 -0.04 0.07 -0.04 2.03 2.02 1sqiA1 PRO 243 HG3 0.02 0.08 0.00 -0.04 2.03 2.09 1sqiA1 PRO 243 HD2 -0.00 0.07 -0.04 -0.04 3.68 3.66 1sqiA1 PRO 243 HD3 0.00 0.39 0.05 -0.04 3.65 4.05 1sqiA1 ALA 244 H 0.00 0.11 0.24 -0.55 8.40 8.20 1sqiA1 ALA 244 HA -0.01 0.16 -0.04 -0.75 4.34 3.69 1sqiA1 ALA 244 HB3 -0.01 0.07 0.18 -0.04 1.41 1.61 1sqiA1 SER 250 HA 0.04 0.00 0.30 -0.75 4.49 4.07 1sqiA1 SER 250 HB2 0.02 0.09 0.98 -0.04 3.95 5.00 1sqiA1 SER 250 HB3 0.03 -0.03 0.27 -0.04 3.93 4.16 1sqiA1 GLN 251 H 0.06 0.19 0.13 -0.55 8.47 8.30 1sqiA1 GLN 251 HA 0.08 0.12 0.44 -0.75 4.36 4.26 1sqiA1 GLN 251 HB2 0.08 -0.01 0.16 -0.04 2.15 2.34 1sqiA1 GLN 251 HB3 0.10 0.05 -0.06 -0.04 2.02 2.06 1sqiA1 GLN 251 HG2 0.05 0.01 0.05 -0.04 2.40 2.47 1sqiA1 GLN 251 HG3 0.05 0.04 0.03 -0.04 2.39 2.46 1sqiA1 GLN 251 HE21 -0.04 0.07 -0.04 -0.04 6.97 6.93 1sqiA1 GLN 251 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.58 1sqiA1 ILE 252 H 0.06 0.08 -0.12 -0.55 8.25 7.73 1sqiA1 ILE 252 HA 0.09 0.14 0.42 -0.75 4.18 4.07 1sqiA1 ILE 252 HB 0.03 -0.09 -0.09 -0.04 1.89 1.70 1sqiA1 ILE 252 HG12 0.04 -0.06 0.01 -0.04 1.49 1.45 1sqiA1 ILE 252 HG13 0.01 0.10 -0.13 -0.04 1.21 1.15 1sqiA1 ILE 252 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 1sqiA1 ILE 252 HD13 0.03 0.02 -0.11 -0.04 0.88 0.77 1sqiA1 GLN 253 H 0.06 0.09 -0.26 -0.55 8.47 7.82 1sqiA1 GLN 253 HA 0.07 0.03 0.51 -0.75 4.36 4.22 1sqiA1 GLN 253 HB2 0.03 -0.13 0.12 -0.04 2.15 2.14 1sqiA1 GLN 253 HB3 0.05 0.25 0.13 -0.04 2.02 2.41 1sqiA1 GLN 253 HG2 0.02 0.02 0.01 -0.04 2.40 2.40 1sqiA1 GLN 253 HG3 0.02 0.05 -0.12 -0.04 2.39 2.30 1sqiA1 GLN 253 HE21 0.01 -0.11 0.07 -0.04 6.97 6.90 1sqiA1 GLN 253 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 1sqiA1 GLU 254 H 0.10 0.48 -0.02 -0.55 8.60 8.61 1sqiA1 GLU 254 HA 0.14 -0.00 0.47 -0.75 4.29 4.15 1sqiA1 GLU 254 HB2 0.11 -0.00 0.11 -0.04 2.09 2.27 1sqiA1 GLU 254 HB3 0.13 0.09 0.20 -0.04 1.99 2.38 1sqiA1 GLU 254 HG2 0.19 0.12 -0.24 -0.04 2.34 2.37 1sqiA1 GLU 254 HG3 0.27 -0.06 0.04 -0.04 2.34 2.55 1sqiA1 TYR 255 H 0.24 0.54 -0.08 -0.55 8.29 8.45 1sqiA1 TYR 255 HA 0.13 0.22 0.47 -0.75 4.56 4.63 1sqiA1 TYR 255 HB2 0.09 0.04 0.13 -0.04 3.06 3.29 1sqiA1 TYR 255 HB3 0.06 0.06 0.13 -0.04 2.98 3.18 1sqiA1 TYR 255 HD2 0.06 0.10 -0.14 -0.04 7.15 7.13 1sqiA1 TYR 255 HE2 0.03 0.03 -0.22 -0.04 6.85 6.66 1sqiA1 VAL 256 H 0.23 0.45 -0.19 -0.55 8.24 8.18 1sqiA1 VAL 256 HA 0.08 0.14 0.35 -0.75 4.13 3.95 1sqiA1 VAL 256 HB 0.07 0.03 0.11 -0.04 2.12 2.29 1sqiA1 VAL 256 HG13 0.02 -0.05 -0.17 -0.04 0.97 0.73 1sqiA1 VAL 256 HG23 0.15 0.06 -0.31 -0.04 0.95 0.81 1sqiA1 ASP 257 H 0.02 0.76 -0.06 -0.55 8.40 8.57 1sqiA1 ASP 257 HA -0.11 -0.05 0.45 -0.75 4.63 4.17 1sqiA1 ASP 257 HB2 -0.07 0.18 0.23 -0.04 2.71 3.01 1sqiA1 ASP 257 HB3 -0.32 -0.06 0.01 -0.04 2.70 2.29 1sqiA1 TYR 258 H 0.07 0.60 -0.07 -0.55 8.29 8.34 1sqiA1 TYR 258 HA -0.07 0.05 0.56 -0.75 4.56 4.34 1sqiA1 TYR 258 HB2 -0.10 0.14 0.01 -0.04 3.06 3.07 1sqiA1 TYR 258 HB3 -0.08 -0.09 -0.01 -0.04 2.98 2.77 1sqiA1 TYR 258 HD2 -0.03 0.14 0.05 -0.04 7.15 7.27 1sqiA1 TYR 258 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.76 1sqiA1 ASN 259 H -0.19 0.48 -0.12 -0.55 8.53 8.16 1sqiA1 ASN 259 HA -0.12 0.16 0.70 -0.75 4.76 4.76 1sqiA1 ASN 259 HB2 -0.99 -0.04 -0.01 -0.04 2.88 1.80 1sqiA1 ASN 259 HB3 -0.25 0.06 0.03 -0.04 2.79 2.59 1sqiA1 ASN 259 HD21 0.25 -0.10 -0.25 -0.04 7.03 6.89 1sqiA1 ASN 259 HD22 0.19 0.40 -0.48 -0.04 7.74 7.81 1sqiA1 GLY 260 H -0.11 0.41 -0.13 -0.55 8.43 8.05 1sqiA1 GLY 260 HA2 -0.12 -0.02 0.31 -0.51 4.01 3.67 1sqiA1 GLY 260 HA3 -0.20 0.15 0.61 -0.51 4.01 4.06 1sqiA1 GLY 261 H -0.03 0.29 -0.03 -0.55 8.43 8.12 1sqiA1 GLY 261 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 1sqiA1 GLY 261 HA3 0.01 0.09 0.51 -0.51 4.01 4.11 1sqiA1 ALA 262 H 0.06 0.02 0.16 -0.55 8.40 8.08 1sqiA1 ALA 262 HA 0.10 0.19 0.46 -0.75 4.34 4.34 1sqiA1 ALA 262 HB3 0.01 -0.04 0.15 -0.04 1.41 1.48 1sqiA1 GLY 263 H 0.03 0.52 0.30 -0.55 8.43 8.74 1sqiA1 GLY 263 HA2 0.25 0.00 0.21 -0.51 4.01 3.96 1sqiA1 GLY 263 HA3 0.21 0.17 0.45 -0.51 4.01 4.33 1sqiA1 VAL 264 H 0.06 0.18 0.11 -0.55 8.24 8.04 1sqiA1 VAL 264 HA -0.09 0.22 0.65 -0.75 4.13 4.16 1sqiA1 VAL 264 HB -0.09 -0.06 0.14 -0.04 2.12 2.06 1sqiA1 VAL 264 HG13 -0.15 0.01 -0.25 -0.04 0.97 0.54 1sqiA1 VAL 264 HG23 -0.05 0.00 -0.11 -0.04 0.95 0.75 1sqiA1 GLN 265 H -0.30 0.49 0.39 -0.55 8.47 8.51 1sqiA1 GLN 265 HA -0.27 0.19 0.59 -0.75 4.36 4.12 1sqiA1 GLN 265 HB2 -0.59 -0.06 0.03 -0.04 2.15 1.49 1sqiA1 GLN 265 HB3 -0.28 -0.09 0.04 -0.04 2.02 1.66 1sqiA1 GLN 265 HG2 -0.22 0.06 -0.18 -0.04 2.40 2.02 1sqiA1 GLN 265 HG3 -0.09 0.06 -0.03 -0.04 2.39 2.29 1sqiA1 GLN 265 HE21 0.20 -0.05 -0.13 -0.04 6.97 6.95 1sqiA1 GLN 265 HE22 0.20 0.06 -0.12 -0.04 7.69 7.79 1sqiA1 HIS 266 H -0.35 0.15 0.22 -0.55 8.41 7.89 1sqiA1 HIS 266 HA -0.33 0.30 0.62 -0.75 4.63 4.47 1sqiA1 HIS 266 HB2 -0.46 0.09 -0.09 -0.04 3.26 2.76 1sqiA1 HIS 266 HB3 -1.54 0.09 -0.27 -0.04 3.20 1.43 1sqiA1 HIS 266 HD2 0.00 -0.03 -0.45 -0.04 6.97 6.46 1sqiA1 HIS 266 HE1 0.17 -0.01 -0.16 -0.04 7.75 7.71 1sqiA1 ILE 267 H 0.05 0.44 0.31 -0.55 8.25 8.50 1sqiA1 ILE 267 HA -0.12 0.21 1.11 -0.75 4.18 4.63 1sqiA1 ILE 267 HB 0.15 -0.00 0.16 -0.04 1.89 2.16 1sqiA1 ILE 267 HG12 -0.15 0.02 -0.05 -0.04 1.49 1.27 1sqiA1 ILE 267 HG13 -0.08 -0.05 -0.23 -0.04 1.21 0.81 1sqiA1 ILE 267 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 1sqiA1 ILE 267 HD13 -0.20 -0.00 -0.08 -0.04 0.88 0.56 1sqiA1 ALA 268 H -0.22 0.71 0.37 -0.55 8.40 8.71 1sqiA1 ALA 268 HA 0.05 0.21 1.10 -0.75 4.34 4.95 1sqiA1 ALA 268 HB3 -0.36 -0.02 0.03 -0.04 1.41 1.01 1sqiA1 LEU 269 H 0.05 1.02 0.48 -0.55 8.37 9.38 1sqiA1 LEU 269 HA 0.02 0.12 1.04 -0.75 4.35 4.77 1sqiA1 LEU 269 HB2 0.05 0.03 0.18 -0.04 1.64 1.85 1sqiA1 LEU 269 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1sqiA1 LEU 269 HG 0.15 0.05 -0.15 -0.04 1.64 1.65 1sqiA1 LEU 269 HD13 0.19 0.01 -0.08 -0.04 0.93 1.00 1sqiA1 LEU 269 HD23 0.14 0.00 -0.23 -0.04 0.89 0.77 1sqiA1 ARG 270 H 0.01 0.66 0.41 -0.55 8.46 8.98 1sqiA1 ARG 270 HA -0.00 0.31 0.85 -0.75 4.34 4.74 1sqiA1 ARG 270 HB2 0.03 0.00 0.08 -0.04 1.90 1.97 1sqiA1 ARG 270 HB3 0.00 -0.07 0.17 -0.04 1.80 1.86 1sqiA1 ARG 270 HG2 -0.03 0.01 -0.07 -0.04 1.67 1.54 1sqiA1 ARG 270 HG3 -0.02 0.00 0.09 -0.04 1.67 1.70 1sqiA1 ARG 270 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1sqiA1 ARG 270 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 1sqiA1 THR 271 H -0.04 0.63 0.46 -0.55 8.28 8.78 1sqiA1 THR 271 HA -0.04 0.21 0.97 -0.75 4.39 4.78 1sqiA1 THR 271 HB -0.04 0.12 -0.04 -0.04 4.32 4.32 1sqiA1 THR 271 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 1sqiA1 GLU 272 H -0.04 0.28 0.18 -0.55 8.60 8.48 1sqiA1 GLU 272 HA -0.06 0.19 0.90 -0.75 4.29 4.56 1sqiA1 GLU 272 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 1sqiA1 GLU 272 HB3 -0.02 0.00 0.16 -0.04 1.99 2.10 1sqiA1 GLU 272 HG2 -0.03 0.01 0.01 -0.04 2.34 2.28 1sqiA1 GLU 272 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1sqiA1 ASP 273 H -0.04 0.17 -0.23 -0.55 8.40 7.75 1sqiA1 ASP 273 HA -0.00 0.08 0.61 -0.75 4.63 4.57 1sqiA1 ASP 273 HB2 -0.01 0.19 -0.13 -0.04 2.71 2.72 1sqiA1 ASP 273 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 1sqiA1 ILE 274 H -0.01 0.21 -0.01 -0.55 8.25 7.89 1sqiA1 ILE 274 HA -0.05 0.14 0.17 -0.75 4.18 3.69 1sqiA1 ILE 274 HB -0.03 0.04 -0.09 -0.04 1.89 1.76 1sqiA1 ILE 274 HG12 -0.09 0.03 -0.17 -0.04 1.49 1.21 1sqiA1 ILE 274 HG13 -0.07 0.03 -0.10 -0.04 1.21 1.02 1sqiA1 ILE 274 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 1sqiA1 ILE 274 HD13 -0.07 0.01 -0.34 -0.04 0.88 0.45 1sqiA1 ILE 275 H -0.03 0.04 -0.16 -0.55 8.25 7.55 1sqiA1 ILE 275 HA -0.07 0.15 0.46 -0.75 4.18 3.96 1sqiA1 ILE 275 HB -0.04 -0.04 0.04 -0.04 1.89 1.80 1sqiA1 ILE 275 HG12 -0.04 0.09 -0.09 -0.04 1.49 1.40 1sqiA1 ILE 275 HG13 -0.02 -0.08 -0.03 -0.04 1.21 1.04 1sqiA1 ILE 275 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.70 1sqiA1 ILE 275 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1sqiA1 THR 276 H -0.09 0.07 -0.22 -0.55 8.28 7.49 1sqiA1 THR 276 HA -0.28 0.08 0.39 -0.75 4.39 3.83 1sqiA1 THR 276 HB -0.12 0.07 0.04 -0.04 4.32 4.27 1sqiA1 THR 276 HG23 -0.34 0.04 -0.07 -0.04 1.22 0.81 1sqiA1 THR 277 H -0.10 0.38 -0.10 -0.55 8.28 7.92 1sqiA1 THR 277 HA -0.03 0.17 0.48 -0.75 4.39 4.24 1sqiA1 THR 277 HB -0.06 -0.11 0.07 -0.04 4.32 4.19 1sqiA1 THR 277 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.07 1sqiA1 ILE 278 H -0.10 0.55 -0.16 -0.55 8.25 7.99 1sqiA1 ILE 278 HA -0.08 0.05 0.40 -0.75 4.18 3.80 1sqiA1 ILE 278 HB -0.17 0.04 0.09 -0.04 1.89 1.81 1sqiA1 ILE 278 HG12 -0.14 0.05 0.03 -0.04 1.49 1.39 1sqiA1 ILE 278 HG13 -0.28 -0.03 -0.08 -0.04 1.21 0.77 1sqiA1 ILE 278 HG23 -0.47 0.02 -0.08 -0.04 0.93 0.36 1sqiA1 ILE 278 HD13 -0.31 -0.00 -0.14 -0.04 0.88 0.39 1sqiA1 ARG 279 H -0.11 0.52 -0.10 -0.55 8.46 8.21 1sqiA1 ARG 279 HA -0.02 0.04 0.55 -0.75 4.34 4.15 1sqiA1 ARG 279 HB2 -0.18 0.06 0.17 -0.04 1.90 1.91 1sqiA1 ARG 279 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 1sqiA1 ARG 279 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.60 1sqiA1 ARG 279 HG3 -0.07 0.00 0.04 -0.04 1.67 1.60 1sqiA1 ARG 279 HD2 -0.07 -0.09 -0.07 -0.04 3.22 2.95 1sqiA1 ARG 279 HD3 -0.10 -0.02 -0.08 -0.04 3.22 2.98 1sqiA1 HIS 280 H -0.08 0.58 -0.20 -0.55 8.41 8.16 1sqiA1 HIS 280 HA 0.00 -0.01 0.41 -0.75 4.63 4.28 1sqiA1 HIS 280 HB2 -0.01 0.10 0.07 -0.04 3.26 3.39 1sqiA1 HIS 280 HB3 -0.01 0.08 -0.25 -0.04 3.20 2.97 1sqiA1 HIS 280 HD2 -0.01 -0.04 -0.18 -0.04 6.97 6.70 1sqiA1 HIS 280 HE1 -0.01 -0.11 -0.01 -0.04 7.75 7.57 1sqiA1 LEU 281 H 0.11 0.50 -0.08 -0.55 8.37 8.35 1sqiA1 LEU 281 HA 0.09 0.14 0.55 -0.75 4.35 4.38 1sqiA1 LEU 281 HB2 0.26 -0.01 0.12 -0.04 1.64 1.98 1sqiA1 LEU 281 HB3 0.31 -0.04 -0.02 -0.04 1.64 1.85 1sqiA1 LEU 281 HG 0.10 0.09 0.02 -0.04 1.64 1.81 1sqiA1 LEU 281 HD13 0.21 -0.05 -0.12 -0.04 0.93 0.93 1sqiA1 LEU 281 HD23 0.07 0.03 0.01 -0.04 0.89 0.96 1sqiA1 ARG 282 H 0.14 0.54 -0.12 -0.55 8.46 8.48 1sqiA1 ARG 282 HA 0.17 0.18 0.52 -0.75 4.34 4.45 1sqiA1 ARG 282 HB2 0.07 0.10 0.19 -0.04 1.90 2.23 1sqiA1 ARG 282 HB3 0.09 -0.07 0.04 -0.04 1.80 1.82 1sqiA1 ARG 282 HG2 0.31 0.04 0.04 -0.04 1.67 2.03 1sqiA1 ARG 282 HG3 0.24 0.00 0.04 -0.04 1.67 1.92 1sqiA1 ARG 282 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1sqiA1 ARG 282 HD3 0.05 -0.05 0.01 -0.04 3.22 3.19 1sqiA1 GLU 283 H 0.08 0.46 -0.17 -0.55 8.60 8.43 1sqiA1 GLU 283 HA 0.04 -0.01 0.49 -0.75 4.29 4.05 1sqiA1 GLU 283 HB2 0.07 0.13 0.16 -0.04 2.09 2.41 1sqiA1 GLU 283 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1sqiA1 GLU 283 HG2 0.04 -0.08 0.05 -0.04 2.34 2.31 1sqiA1 GLU 283 HG3 0.07 0.11 0.07 -0.04 2.34 2.55 1sqiA1 ARG 284 H 0.04 0.34 -0.30 -0.55 8.46 7.99 1sqiA1 ARG 284 HA -0.01 0.02 0.71 -0.75 4.34 4.30 1sqiA1 ARG 284 HB2 0.00 0.14 0.21 -0.04 1.90 2.21 1sqiA1 ARG 284 HB3 -0.04 0.00 0.17 -0.04 1.80 1.90 1sqiA1 ARG 284 HG2 -0.02 -0.08 0.11 -0.04 1.67 1.63 1sqiA1 ARG 284 HG3 -0.00 0.04 0.10 -0.04 1.67 1.76 1sqiA1 ARG 284 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.06 1sqiA1 ARG 284 HD3 -0.02 0.03 -0.13 -0.04 3.22 3.05 1sqiA1 GLY 285 H 0.03 0.31 -0.27 -0.55 8.43 7.95 1sqiA1 GLY 285 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 1sqiA1 GLY 285 HA3 -0.01 0.05 0.60 -0.51 4.01 4.15 1sqiA1 MET 286 H -0.02 0.36 0.04 -0.55 8.47 8.31 1sqiA1 MET 286 HA -0.12 -0.02 0.50 -0.75 4.52 4.13 1sqiA1 MET 286 HB2 -0.03 0.15 -0.00 -0.04 2.15 2.22 1sqiA1 MET 286 HB3 -0.49 -0.07 -0.19 -0.04 2.03 1.24 1sqiA1 MET 286 HG2 -0.15 0.25 -0.03 -0.04 2.63 2.66 1sqiA1 MET 286 HG3 -0.11 -0.08 -0.06 -0.04 2.56 2.26 1sqiA1 MET 286 HE3 -0.29 -0.05 0.07 -0.04 2.10 1.79 1sqiA1 GLU 287 H -0.18 0.12 0.21 -0.55 8.60 8.20 1sqiA1 GLU 287 HA -0.03 0.22 0.96 -0.75 4.29 4.69 1sqiA1 GLU 287 HB2 -0.05 -0.04 0.14 -0.04 2.09 2.10 1sqiA1 GLU 287 HB3 -0.02 0.05 0.08 -0.04 1.99 2.06 1sqiA1 GLU 287 HG2 0.03 0.02 0.05 -0.04 2.34 2.41 1sqiA1 GLU 287 HG3 -0.00 0.14 -0.16 -0.04 2.34 2.28 1sqiA1 PHE 288 H 0.19 0.19 0.14 -0.55 8.34 8.31 1sqiA1 PHE 288 HA 0.05 0.11 1.00 -0.75 4.62 5.02 1sqiA1 PHE 288 HB2 0.02 0.07 0.02 -0.04 3.15 3.22 1sqiA1 PHE 288 HB3 0.02 -0.01 0.15 -0.04 3.06 3.19 1sqiA1 PHE 288 HD2 0.02 -0.01 -0.37 -0.04 7.28 6.88 1sqiA1 PHE 288 HE2 0.02 0.00 -0.23 -0.04 7.38 7.13 1sqiA1 PHE 288 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.13 1sqiA1 LEU 289 H 0.21 0.30 0.22 -0.55 8.37 8.56 1sqiA1 LEU 289 HA 0.03 0.04 0.48 -0.75 4.35 4.15 1sqiA1 LEU 289 HB2 0.07 -0.03 0.10 -0.04 1.64 1.74 1sqiA1 LEU 289 HB3 -0.02 0.01 0.11 -0.04 1.64 1.70 1sqiA1 LEU 289 HG 0.04 0.15 -0.16 -0.04 1.64 1.63 1sqiA1 LEU 289 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.65 1sqiA1 LEU 289 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.68 1sqiA1 ALA 290 H 0.01 0.06 0.18 -0.55 8.40 8.09 1sqiA1 ALA 290 HA 0.03 0.12 0.60 -0.75 4.34 4.34 1sqiA1 ALA 290 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1sqiA1 VAL 291 H 0.04 0.21 0.13 -0.55 8.24 8.07 1sqiA1 VAL 291 HA -0.08 0.22 0.87 -0.75 4.13 4.39 1sqiA1 VAL 291 HB 0.09 -0.01 0.11 -0.04 2.12 2.27 1sqiA1 VAL 291 HG13 -0.38 0.01 -0.15 -0.04 0.97 0.41 1sqiA1 VAL 291 HG23 -0.11 0.06 -0.21 -0.04 0.95 0.65 1sqiA1 PRO 292 HA 0.05 0.05 0.47 -0.51 4.44 4.51 1sqiA1 PRO 292 HB2 0.05 -0.19 0.03 -0.04 2.28 2.14 1sqiA1 PRO 292 HB3 0.03 0.10 0.13 -0.04 2.02 2.24 1sqiA1 PRO 292 HG2 0.04 -0.06 0.10 -0.04 2.03 2.06 1sqiA1 PRO 292 HG3 0.01 0.14 0.08 -0.04 2.03 2.22 1sqiA1 PRO 292 HD2 -0.11 0.16 0.21 -0.04 3.68 3.90 1sqiA1 PRO 292 HD3 -0.03 0.23 0.09 -0.04 3.65 3.90 1sqiA1 SER 293 H 0.09 0.17 0.23 -0.55 8.46 8.41 1sqiA1 SER 293 HA 0.31 0.18 0.45 -0.75 4.49 4.67 1sqiA1 SER 293 HB2 0.11 0.01 0.12 -0.04 3.95 4.14 1sqiA1 SER 293 HB3 0.10 0.11 0.16 -0.04 3.93 4.26 1sqiA1 SER 294 H 0.08 0.10 -0.14 -0.55 8.46 7.95 1sqiA1 SER 294 HA 0.05 0.07 0.62 -0.75 4.49 4.47 1sqiA1 SER 294 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1sqiA1 SER 294 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 1sqiA1 TYR 295 H 0.11 0.29 -0.32 -0.55 8.29 7.82 1sqiA1 TYR 295 HA -0.11 0.04 0.52 -0.75 4.56 4.25 1sqiA1 TYR 295 HB2 -0.16 -0.01 0.10 -0.04 3.06 2.95 1sqiA1 TYR 295 HB3 -0.40 0.30 0.08 -0.04 2.98 2.91 1sqiA1 TYR 295 HD2 -1.00 -0.04 -0.10 -0.04 7.15 5.97 1sqiA1 TYR 295 HE2 -0.17 0.04 0.01 -0.04 6.85 6.69 1sqiA1 TYR 296 H 0.07 0.28 -0.25 -0.55 8.29 7.84 1sqiA1 TYR 296 HA -0.06 0.04 0.59 -0.75 4.56 4.37 1sqiA1 TYR 296 HB2 0.05 0.14 0.12 -0.04 3.06 3.34 1sqiA1 TYR 296 HB3 0.03 -0.04 0.04 -0.04 2.98 2.96 1sqiA1 TYR 296 HD2 0.10 -0.03 0.01 -0.04 7.15 7.18 1sqiA1 TYR 296 HE2 0.12 0.11 -0.08 -0.04 6.85 6.96 1sqiA1 ARG 297 H 0.09 0.32 -0.06 -0.55 8.46 8.25 1sqiA1 ARG 297 HA 0.03 0.03 0.52 -0.75 4.34 4.17 1sqiA1 ARG 297 HB2 0.04 -0.01 0.14 -0.04 1.90 2.02 1sqiA1 ARG 297 HB3 0.02 0.09 0.23 -0.04 1.80 2.10 1sqiA1 ARG 297 HG2 0.00 0.03 -0.29 -0.04 1.67 1.37 1sqiA1 ARG 297 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 1sqiA1 ARG 297 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1sqiA1 ARG 297 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1sqiA1 LEU 298 H -0.06 0.59 -0.16 -0.55 8.37 8.20 1sqiA1 LEU 298 HA -0.03 0.01 0.40 -0.75 4.35 3.97 1sqiA1 LEU 298 HB2 -0.11 0.08 0.15 -0.04 1.64 1.72 1sqiA1 LEU 298 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.59 1sqiA1 LEU 298 HG -0.02 0.02 0.08 -0.04 1.64 1.68 1sqiA1 LEU 298 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1sqiA1 LEU 298 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1sqiA1 LEU 299 H -0.24 0.63 -0.04 -0.55 8.37 8.17 1sqiA1 LEU 299 HA -0.10 0.02 0.51 -0.75 4.35 4.02 1sqiA1 LEU 299 HB2 -0.51 0.05 0.11 -0.04 1.64 1.25 1sqiA1 LEU 299 HB3 -0.16 0.02 0.14 -0.04 1.64 1.59 1sqiA1 LEU 299 HG -0.04 -0.01 -0.26 -0.04 1.64 1.29 1sqiA1 LEU 299 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 1sqiA1 LEU 299 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1sqiA1 ARG 300 H -0.02 0.56 -0.20 -0.55 8.46 8.24 1sqiA1 ARG 300 HA -0.03 -0.02 0.45 -0.75 4.34 3.99 1sqiA1 ARG 300 HB2 0.00 0.15 0.20 -0.04 1.90 2.21 1sqiA1 ARG 300 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.72 1sqiA1 ARG 300 HG2 0.02 -0.12 0.03 -0.04 1.67 1.56 1sqiA1 ARG 300 HG3 0.06 0.52 0.17 -0.04 1.67 2.37 1sqiA1 ARG 300 HD2 0.01 -0.10 -0.02 -0.04 3.22 3.06 1sqiA1 ARG 300 HD3 0.04 -0.04 -0.08 -0.04 3.22 3.10 1sqiA1 GLU 301 H -0.02 0.56 -0.05 -0.55 8.60 8.55 1sqiA1 GLU 301 HA -0.01 -0.01 0.40 -0.75 4.29 3.91 1sqiA1 GLU 301 HB2 -0.01 0.14 0.17 -0.04 2.09 2.35 1sqiA1 GLU 301 HB3 -0.01 0.04 0.07 -0.04 1.99 2.06 1sqiA1 GLU 301 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 1sqiA1 GLU 301 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1sqiA1 ASN 302 H -0.01 0.59 -0.12 -0.55 8.53 8.45 1sqiA1 ASN 302 HA 0.03 -0.02 0.36 -0.75 4.76 4.38 1sqiA1 ASN 302 HB2 0.07 0.09 0.18 -0.04 2.88 3.17 1sqiA1 ASN 302 HB3 0.20 -0.06 -0.04 -0.04 2.79 2.85 1sqiA1 ASN 302 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 1sqiA1 ASN 302 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 1sqiA1 LEU 303 H -0.04 0.58 -0.14 -0.55 8.37 8.22 1sqiA1 LEU 303 HA -0.22 -0.04 0.29 -0.75 4.35 3.63 1sqiA1 LEU 303 HB2 -0.10 0.10 0.14 -0.04 1.64 1.74 1sqiA1 LEU 303 HB3 -0.18 -0.05 0.04 -0.04 1.64 1.41 1sqiA1 LEU 303 HG -0.12 0.15 0.05 -0.04 1.64 1.69 1sqiA1 LEU 303 HD13 -0.13 -0.05 -0.08 -0.04 0.93 0.63 1sqiA1 LEU 303 HD23 -0.64 -0.03 -0.08 -0.04 0.89 0.10 1sqiA1 LYS 304 H -0.04 0.39 -0.24 -0.55 8.42 7.97 1sqiA1 LYS 304 HA -0.04 -0.04 0.48 -0.75 4.32 3.96 1sqiA1 LYS 304 HB2 -0.01 0.22 0.17 -0.04 1.87 2.21 1sqiA1 LYS 304 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.63 1sqiA1 LYS 304 HG2 -0.02 -0.10 0.07 -0.04 1.46 1.36 1sqiA1 LYS 304 HG3 -0.02 0.20 0.13 -0.04 1.46 1.72 1sqiA1 LYS 304 HD2 -0.01 0.07 0.10 -0.04 1.69 1.81 1sqiA1 LYS 304 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.59 1sqiA1 LYS 304 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1sqiA1 LYS 304 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1sqiA1 THR 305 H -0.01 0.31 -0.13 -0.55 8.28 7.91 1sqiA1 THR 305 HA -0.01 0.12 0.67 -0.75 4.39 4.42 1sqiA1 THR 305 HB 0.01 -0.07 0.20 -0.04 4.32 4.43 1sqiA1 THR 305 HG23 0.00 -0.01 0.01 -0.04 1.22 1.17 1sqiA1 SER 306 H -0.05 0.57 -0.50 -0.55 8.46 7.93 1sqiA1 SER 306 HA 0.03 -0.01 0.70 -0.75 4.49 4.45 1sqiA1 SER 306 HB2 -0.17 -0.16 0.01 -0.04 3.95 3.59 1sqiA1 SER 306 HB3 -0.10 0.12 -0.03 -0.04 3.93 3.89 1sqiA1 LYS 307 H 0.03 0.03 0.17 -0.55 8.42 8.09 1sqiA1 LYS 307 HA -0.01 0.20 0.69 -0.75 4.32 4.44 1sqiA1 LYS 307 HB2 0.04 -0.03 0.13 -0.04 1.87 1.97 1sqiA1 LYS 307 HB3 0.02 0.00 0.06 -0.04 1.79 1.82 1sqiA1 LYS 307 HG2 0.01 0.05 -0.02 -0.04 1.46 1.45 1sqiA1 LYS 307 HG3 0.02 0.01 -0.02 -0.04 1.46 1.42 1sqiA1 LYS 307 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1sqiA1 LYS 307 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1sqiA1 LYS 307 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1sqiA1 LYS 307 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1sqiA1 ILE 308 H -0.04 -0.03 -0.07 -0.55 8.25 7.56 1sqiA1 ILE 308 HA 0.01 0.17 0.73 -0.75 4.18 4.33 1sqiA1 ILE 308 HB 0.09 -0.08 -0.00 -0.04 1.89 1.86 1sqiA1 ILE 308 HG12 0.37 -0.06 -0.21 -0.04 1.49 1.55 1sqiA1 ILE 308 HG13 0.14 0.02 -0.07 -0.04 1.21 1.26 1sqiA1 ILE 308 HG23 -0.19 -0.01 -0.30 -0.04 0.93 0.39 1sqiA1 ILE 308 HD13 0.11 0.00 -0.18 -0.04 0.88 0.78 1sqiA1 GLN 309 H -0.04 0.19 0.05 -0.55 8.47 8.12 1sqiA1 GLN 309 HA -0.19 0.19 0.67 -0.75 4.36 4.27 1sqiA1 GLN 309 HB2 -0.06 -0.03 0.00 -0.04 2.15 2.01 1sqiA1 GLN 309 HB3 -0.09 0.02 -0.10 -0.04 2.02 1.80 1sqiA1 GLN 309 HG2 -0.09 0.20 -0.28 -0.04 2.40 2.19 1sqiA1 GLN 309 HG3 -0.06 -0.04 -0.08 -0.04 2.39 2.17 1sqiA1 GLN 309 HE21 -0.09 -0.09 -0.07 -0.04 6.97 6.68 1sqiA1 GLN 309 HE22 -0.09 0.23 -0.00 -0.04 7.69 7.78 1sqiA1 VAL 310 H -0.28 0.18 -0.01 -0.55 8.24 7.58 1sqiA1 VAL 310 HA -0.81 0.02 0.43 -0.75 4.13 3.02 1sqiA1 VAL 310 HB -0.22 0.05 0.03 -0.04 2.12 1.93 1sqiA1 VAL 310 HG13 -0.23 -0.02 -0.16 -0.04 0.97 0.52 1sqiA1 VAL 310 HG23 -0.50 0.01 -0.09 -0.04 0.95 0.33 1sqiA1 LYS 311 H 0.00 0.11 0.16 -0.55 8.42 8.14 1sqiA1 LYS 311 HA -0.05 0.12 0.45 -0.75 4.32 4.09 1sqiA1 LYS 311 HB2 -0.05 0.06 0.08 -0.04 1.87 1.92 1sqiA1 LYS 311 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.81 1sqiA1 LYS 311 HG2 0.01 -0.08 -0.25 -0.04 1.46 1.10 1sqiA1 LYS 311 HG3 -0.02 -0.00 -0.20 -0.04 1.46 1.20 1sqiA1 LYS 311 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1sqiA1 LYS 311 HD3 -0.06 0.01 0.00 -0.04 1.68 1.59 1sqiA1 LYS 311 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1sqiA1 LYS 311 HE3 0.01 0.03 -0.01 -0.04 2.99 2.99 1sqiA1 GLU 312 H 0.03 0.00 -0.12 -0.55 8.60 7.97 1sqiA1 GLU 312 HA 0.01 0.02 0.27 -0.75 4.29 3.84 1sqiA1 GLU 312 HB2 0.05 0.01 -0.04 -0.04 2.09 2.08 1sqiA1 GLU 312 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 1sqiA1 GLU 312 HG2 0.09 -0.05 -0.03 -0.04 2.34 2.30 1sqiA1 GLU 312 HG3 0.06 0.02 -0.01 -0.04 2.34 2.37 1sqiA1 ASN 313 H -0.02 0.07 0.13 -0.55 8.53 8.17 1sqiA1 ASN 313 HA -0.03 0.14 0.41 -0.75 4.76 4.52 1sqiA1 ASN 313 HB2 -0.03 0.12 0.15 -0.04 2.88 3.08 1sqiA1 ASN 313 HB3 -0.03 -0.06 0.15 -0.04 2.79 2.80 1sqiA1 ASN 313 HD21 -0.03 0.03 0.02 -0.04 7.03 7.01 1sqiA1 ASN 313 HD22 -0.03 0.10 0.05 -0.04 7.74 7.82 1sqiA1 MET 314 H -0.04 0.21 0.19 -0.55 8.47 8.28 1sqiA1 MET 314 HA -0.03 0.11 0.24 -0.75 4.52 4.09 1sqiA1 MET 314 HB2 -0.04 0.11 0.11 -0.04 2.15 2.29 1sqiA1 MET 314 HB3 -0.03 -0.02 0.12 -0.04 2.03 2.05 1sqiA1 MET 314 HG2 0.01 0.05 -0.02 -0.04 2.63 2.63 1sqiA1 MET 314 HG3 -0.00 -0.04 -0.13 -0.04 2.56 2.35 1sqiA1 MET 314 HE3 0.15 -0.01 0.00 -0.04 2.10 2.19 1sqiA1 ASP 315 H -0.05 0.10 -0.07 -0.55 8.40 7.84 1sqiA1 ASP 315 HA -0.09 0.10 0.39 -0.75 4.63 4.27 1sqiA1 ASP 315 HB2 -0.04 -0.04 0.08 -0.04 2.71 2.67 1sqiA1 ASP 315 HB3 -0.05 0.07 -0.08 -0.04 2.70 2.60 1sqiA1 VAL 316 H -0.06 0.07 -0.33 -0.55 8.24 7.38 1sqiA1 VAL 316 HA -0.07 0.12 0.58 -0.75 4.13 4.00 1sqiA1 VAL 316 HB -0.05 0.05 0.03 -0.04 2.12 2.11 1sqiA1 VAL 316 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 1sqiA1 VAL 316 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 1sqiA1 LEU 317 H -0.07 0.44 -0.15 -0.55 8.37 8.05 1sqiA1 LEU 317 HA -0.06 -0.00 0.39 -0.75 4.35 3.93 1sqiA1 LEU 317 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 1sqiA1 LEU 317 HB3 0.06 0.06 -0.08 -0.04 1.64 1.64 1sqiA1 LEU 317 HG -0.01 0.18 -0.21 -0.04 1.64 1.55 1sqiA1 LEU 317 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.71 1sqiA1 LEU 317 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 1sqiA1 GLU 318 H -0.29 0.57 -0.09 -0.55 8.60 8.24 1sqiA1 GLU 318 HA -1.44 0.05 0.43 -0.75 4.29 2.58 1sqiA1 GLU 318 HB2 -0.79 -0.04 0.09 -0.04 2.09 1.31 1sqiA1 GLU 318 HB3 -0.33 0.09 0.13 -0.04 1.99 1.84 1sqiA1 GLU 318 HG2 -0.25 0.06 -0.27 -0.04 2.34 1.83 1sqiA1 GLU 318 HG3 -0.64 -0.02 0.02 -0.04 2.34 1.67 1sqiA1 GLU 319 H -0.17 0.40 -0.16 -0.55 8.60 8.12 1sqiA1 GLU 319 HA -0.09 0.00 0.46 -0.75 4.29 3.91 1sqiA1 GLU 319 HB2 -0.08 -0.01 0.16 -0.04 2.09 2.12 1sqiA1 GLU 319 HB3 -0.08 0.08 0.18 -0.04 1.99 2.12 1sqiA1 GLU 319 HG2 -0.04 0.05 -0.18 -0.04 2.34 2.13 1sqiA1 GLU 319 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 1sqiA1 LEU 320 H -0.11 0.43 -0.26 -0.55 8.37 7.89 1sqiA1 LEU 320 HA -0.07 0.11 0.51 -0.75 4.35 4.15 1sqiA1 LEU 320 HB2 -0.10 -0.02 0.05 -0.04 1.64 1.53 1sqiA1 LEU 320 HB3 -0.14 -0.04 0.02 -0.04 1.64 1.43 1sqiA1 LEU 320 HG -0.08 0.10 0.01 -0.04 1.64 1.64 1sqiA1 LEU 320 HD13 -0.08 -0.05 -0.06 -0.04 0.93 0.70 1sqiA1 LEU 320 HD23 -0.07 0.00 -0.12 -0.04 0.89 0.66 1sqiA1 LYS 321 H -0.08 0.33 -0.30 -0.55 8.42 7.82 1sqiA1 LYS 321 HA 0.15 0.00 0.27 -0.75 4.32 3.99 1sqiA1 LYS 321 HB2 -0.01 0.16 0.21 -0.04 1.87 2.20 1sqiA1 LYS 321 HB3 0.04 -0.07 0.18 -0.04 1.79 1.90 1sqiA1 LYS 321 HG2 0.01 0.07 -0.32 -0.04 1.46 1.18 1sqiA1 LYS 321 HG3 0.05 -0.03 -0.00 -0.04 1.46 1.43 1sqiA1 LYS 321 HD2 0.10 -0.11 0.11 -0.04 1.69 1.75 1sqiA1 LYS 321 HD3 0.05 0.24 0.05 -0.04 1.68 1.98 1sqiA1 LYS 321 HE2 0.02 0.12 0.02 -0.04 2.99 3.10 1sqiA1 LYS 321 HE3 0.04 -0.11 0.03 -0.04 2.99 2.92 1sqiA1 ILE 322 H 0.02 0.32 -0.09 -0.55 8.25 7.95 1sqiA1 ILE 322 HA -0.05 0.17 0.69 -0.75 4.18 4.24 1sqiA1 ILE 322 HB 0.02 -0.09 0.01 -0.04 1.89 1.78 1sqiA1 ILE 322 HG12 -0.15 0.04 -0.17 -0.04 1.49 1.17 1sqiA1 ILE 322 HG13 -0.12 0.09 -0.31 -0.04 1.21 0.83 1sqiA1 ILE 322 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1sqiA1 ILE 322 HD13 -0.09 -0.04 -0.18 -0.04 0.88 0.53 1sqiA1 LEU 323 H -0.02 0.77 0.40 -0.55 8.37 8.97 1sqiA1 LEU 323 HA 0.14 0.13 0.78 -0.75 4.35 4.65 1sqiA1 LEU 323 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.61 1sqiA1 LEU 323 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 1sqiA1 LEU 323 HG -0.10 0.12 -0.03 -0.04 1.64 1.58 1sqiA1 LEU 323 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1sqiA1 LEU 323 HD23 -0.66 0.01 -0.10 -0.04 0.89 0.10 1sqiA1 VAL 324 H 0.33 0.22 0.15 -0.55 8.24 8.39 1sqiA1 VAL 324 HA 0.15 0.31 1.08 -0.75 4.13 4.91 1sqiA1 VAL 324 HB 0.14 -0.02 0.05 -0.04 2.12 2.24 1sqiA1 VAL 324 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.86 1sqiA1 VAL 324 HG23 0.14 0.01 -0.22 -0.04 0.95 0.84 1sqiA1 ASP 325 H 0.11 0.63 0.29 -0.55 8.40 8.89 1sqiA1 ASP 325 HA 0.04 0.20 0.67 -0.75 4.63 4.79 1sqiA1 ASP 325 HB2 0.05 0.05 -0.16 -0.04 2.71 2.61 1sqiA1 ASP 325 HB3 -0.08 -0.07 -0.06 -0.04 2.70 2.45 1sqiA1 TYR 326 H -0.20 0.23 0.06 -0.55 8.29 7.83 1sqiA1 TYR 326 HA 0.12 0.06 0.99 -0.75 4.56 4.99 1sqiA1 TYR 326 HB2 0.14 0.27 0.05 -0.04 3.06 3.48 1sqiA1 TYR 326 HB3 0.10 -0.04 -0.21 -0.04 2.98 2.78 1sqiA1 TYR 326 HD2 0.03 -0.04 -0.29 -0.04 7.15 6.81 1sqiA1 TYR 326 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.75 1sqiA1 ASP 327 H 0.56 0.09 0.19 -0.55 8.40 8.69 1sqiA1 ASP 327 HA 0.11 0.10 0.65 -0.75 4.63 4.75 1sqiA1 ASP 327 HB2 0.03 0.08 0.13 -0.04 2.71 2.90 1sqiA1 ASP 327 HB3 0.06 -0.05 0.13 -0.04 2.70 2.79 1sqiA1 GLU 328 H 0.12 0.18 0.06 -0.55 8.60 8.41 1sqiA1 GLU 328 HA 0.20 0.19 0.73 -0.75 4.29 4.65 1sqiA1 GLU 328 HB2 0.11 0.05 0.22 -0.04 2.09 2.42 1sqiA1 GLU 328 HB3 0.11 -0.06 0.15 -0.04 1.99 2.14 1sqiA1 GLU 328 HG2 0.50 0.07 -0.47 -0.04 2.34 2.40 1sqiA1 GLU 328 HG3 0.25 0.05 -0.02 -0.04 2.34 2.58 1sqiA1 LYS 329 H 0.15 -0.03 0.01 -0.55 8.42 8.00 1sqiA1 LYS 329 HA 0.06 0.11 0.53 -0.75 4.32 4.27 1sqiA1 LYS 329 HB2 0.04 -0.12 -0.13 -0.04 1.87 1.62 1sqiA1 LYS 329 HB3 0.03 0.08 -0.02 -0.04 1.79 1.84 1sqiA1 LYS 329 HG2 0.03 0.03 0.11 -0.04 1.46 1.59 1sqiA1 LYS 329 HG3 0.03 0.05 -0.04 -0.04 1.46 1.46 1sqiA1 LYS 329 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1sqiA1 LYS 329 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1sqiA1 LYS 329 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1sqiA1 LYS 329 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1sqiA1 GLY 330 H 0.20 0.02 0.30 -0.55 8.43 8.40 1sqiA1 GLY 330 HA2 0.19 -0.00 0.45 -0.51 4.01 4.13 1sqiA1 GLY 330 HA3 0.15 0.39 0.55 -0.51 4.01 4.60 1sqiA1 TYR 331 H -0.02 0.76 0.34 -0.55 8.29 8.81 1sqiA1 TYR 331 HA 0.00 -0.00 0.75 -0.75 4.56 4.55 1sqiA1 TYR 331 HB2 0.09 0.14 0.14 -0.04 3.06 3.38 1sqiA1 TYR 331 HB3 0.14 0.05 -0.11 -0.04 2.98 3.02 1sqiA1 TYR 331 HD2 0.06 0.05 -0.28 -0.04 7.15 6.94 1sqiA1 TYR 331 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 1sqiA1 LEU 332 H -0.07 0.68 0.39 -0.55 8.37 8.83 1sqiA1 LEU 332 HA -0.10 0.18 1.05 -0.75 4.35 4.73 1sqiA1 LEU 332 HB2 -0.06 0.15 0.05 -0.04 1.64 1.75 1sqiA1 LEU 332 HB3 -0.16 -0.05 -0.11 -0.04 1.64 1.28 1sqiA1 LEU 332 HG -0.20 -0.07 -0.01 -0.04 1.64 1.32 1sqiA1 LEU 332 HD13 0.02 0.01 -0.49 -0.04 0.93 0.43 1sqiA1 LEU 332 HD23 -0.10 -0.04 -0.39 -0.04 0.89 0.32 1sqiA1 LEU 333 H 0.00 0.78 0.42 -0.55 8.37 9.02 1sqiA1 LEU 333 HA 0.09 0.38 1.06 -0.75 4.35 5.13 1sqiA1 LEU 333 HB2 0.05 -0.10 0.07 -0.04 1.64 1.61 1sqiA1 LEU 333 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 1sqiA1 LEU 333 HG 0.32 -0.05 -0.28 -0.04 1.64 1.59 1sqiA1 LEU 333 HD13 0.20 -0.03 -0.08 -0.04 0.93 0.97 1sqiA1 LEU 333 HD23 0.19 0.04 -0.09 -0.04 0.89 0.99 1sqiA1 GLN 334 H -0.01 0.44 0.28 -0.55 8.47 8.63 1sqiA1 GLN 334 HA -0.12 0.29 0.95 -0.75 4.36 4.72 1sqiA1 GLN 334 HB2 -0.00 -0.10 -0.54 -0.04 2.15 1.47 1sqiA1 GLN 334 HB3 -0.04 -0.04 -0.11 -0.04 2.02 1.79 1sqiA1 GLN 334 HG2 -0.42 0.04 -0.20 -0.04 2.40 1.78 1sqiA1 GLN 334 HG3 -0.08 0.03 -0.13 -0.04 2.39 2.17 1sqiA1 GLN 334 HE21 0.27 0.37 -0.53 -0.04 6.97 7.04 1sqiA1 GLN 334 HE22 0.24 -0.01 -0.24 -0.04 7.69 7.64 1sqiA1 ILE 335 H -0.34 0.58 0.38 -0.55 8.25 8.32 1sqiA1 ILE 335 HA -0.31 0.09 0.48 -0.75 4.18 3.68 1sqiA1 ILE 335 HB -0.18 0.01 0.01 -0.04 1.89 1.70 1sqiA1 ILE 335 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 1sqiA1 ILE 335 HG13 -0.07 0.07 0.21 -0.04 1.21 1.38 1sqiA1 ILE 335 HG23 -0.21 -0.01 -0.08 -0.04 0.93 0.58 1sqiA1 ILE 335 HD13 -0.48 -0.01 -0.16 -0.04 0.88 0.19 1sqiA1 PHE 336 H 0.07 0.22 0.21 -0.55 8.34 8.29 1sqiA1 PHE 336 HA 0.18 0.26 1.22 -0.75 4.62 5.53 1sqiA1 PHE 336 HB2 -0.07 -0.06 0.11 -0.04 3.15 3.09 1sqiA1 PHE 336 HB3 -0.09 0.18 0.02 -0.04 3.06 3.14 1sqiA1 PHE 336 HD2 0.06 0.09 -0.08 -0.04 7.28 7.30 1sqiA1 PHE 336 HE2 -0.10 -0.02 -0.15 -0.04 7.38 7.06 1sqiA1 PHE 336 HZ 0.01 0.01 -0.14 -0.04 7.32 7.16 1sqiA1 THR 337 H 0.32 0.42 0.31 -0.55 8.28 8.77 1sqiA1 THR 337 HA -0.17 0.14 0.79 -0.75 4.39 4.40 1sqiA1 THR 337 HB -0.06 0.14 0.20 -0.04 4.32 4.57 1sqiA1 THR 337 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.15 1sqiA1 LYS 338 H -0.09 0.50 0.21 -0.55 8.42 8.49 1sqiA1 LYS 338 HA -0.03 0.03 0.60 -0.75 4.32 4.17 1sqiA1 LYS 338 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 1sqiA1 LYS 338 HB3 -0.00 0.15 -0.05 -0.04 1.79 1.85 1sqiA1 LYS 338 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.36 1sqiA1 LYS 338 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.44 1sqiA1 LYS 338 HD2 -0.01 -0.05 -0.29 -0.04 1.69 1.30 1sqiA1 LYS 338 HD3 -0.02 -0.01 -0.25 -0.04 1.68 1.37 1sqiA1 LYS 338 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1sqiA1 LYS 338 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1sqiA1 PRO 339 HA 0.19 0.21 0.53 -0.51 4.44 4.86 1sqiA1 PRO 339 HB2 0.01 0.18 0.06 -0.04 2.28 2.49 1sqiA1 PRO 339 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 1sqiA1 PRO 339 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1sqiA1 PRO 339 HG3 0.02 0.02 0.01 -0.04 2.03 2.04 1sqiA1 PRO 339 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1sqiA1 PRO 339 HD3 -0.05 0.11 0.15 -0.04 3.65 3.83 1sqiA1 MET 340 H 0.14 0.51 0.27 -0.55 8.47 8.84 1sqiA1 MET 340 HA 0.03 0.15 0.59 -0.75 4.52 4.53 1sqiA1 MET 340 HB2 0.14 0.00 -0.00 -0.04 2.15 2.25 1sqiA1 MET 340 HB3 0.06 -0.09 0.08 -0.04 2.03 2.05 1sqiA1 MET 340 HG2 0.23 0.05 -0.11 -0.04 2.63 2.76 1sqiA1 MET 340 HG3 0.31 -0.07 -0.15 -0.04 2.56 2.61 1sqiA1 MET 340 HE3 0.19 0.03 -0.16 -0.04 2.10 2.12 1sqiA1 GLN 341 H 0.01 0.32 -0.22 -0.55 8.47 8.03 1sqiA1 GLN 341 HA -0.10 0.07 0.65 -0.75 4.36 4.23 1sqiA1 GLN 341 HB2 -0.02 -0.16 0.19 -0.04 2.15 2.12 1sqiA1 GLN 341 HB3 -0.01 0.04 -0.15 -0.04 2.02 1.86 1sqiA1 GLN 341 HG2 0.01 0.23 -0.18 -0.04 2.40 2.41 1sqiA1 GLN 341 HG3 0.04 0.09 0.04 -0.04 2.39 2.51 1sqiA1 GLN 341 HE21 0.14 0.40 0.17 -0.04 6.97 7.63 1sqiA1 GLN 341 HE22 0.05 0.50 0.10 -0.04 7.69 8.31 1sqiA1 ASP 342 H -0.05 0.04 0.16 -0.55 8.40 8.01 1sqiA1 ASP 342 HA -0.05 0.15 0.48 -0.75 4.63 4.46 1sqiA1 ASP 342 HB2 -0.04 -0.04 0.13 -0.04 2.71 2.71 1sqiA1 ASP 342 HB3 -0.05 0.02 0.03 -0.04 2.70 2.66 1sqiA1 ARG 343 H -0.03 -0.03 0.03 -0.55 8.46 7.88 1sqiA1 ARG 343 HA -0.21 0.10 0.58 -0.75 4.34 4.06 1sqiA1 ARG 343 HB2 -0.00 -0.05 -0.02 -0.04 1.90 1.78 1sqiA1 ARG 343 HB3 0.00 0.12 -0.01 -0.04 1.80 1.87 1sqiA1 ARG 343 HG2 0.05 -0.04 0.05 -0.04 1.67 1.69 1sqiA1 ARG 343 HG3 0.02 -0.18 0.10 -0.04 1.67 1.57 1sqiA1 ARG 343 HD2 0.04 0.19 0.00 -0.04 3.22 3.41 1sqiA1 ARG 343 HD3 0.13 0.12 0.05 -0.04 3.22 3.47 1sqiA1 PRO 344 HA -0.01 0.15 0.53 -0.51 4.44 4.60 1sqiA1 PRO 344 HB2 -0.04 -0.02 0.16 -0.04 2.28 2.34 1sqiA1 PRO 344 HB3 -0.12 0.02 0.08 -0.04 2.02 1.96 1sqiA1 PRO 344 HG2 -0.45 0.02 0.06 -0.04 2.03 1.62 1sqiA1 PRO 344 HG3 -0.46 -0.01 0.07 -0.04 2.03 1.60 1sqiA1 PRO 344 HD2 -1.04 0.08 0.18 -0.04 3.68 2.85 1sqiA1 PRO 344 HD3 -0.49 0.22 0.21 -0.04 3.65 3.55 1sqiA1 THR 345 H 0.07 0.37 -0.25 -0.55 8.28 7.92 1sqiA1 THR 345 HA 0.21 0.13 0.83 -0.75 4.39 4.81 1sqiA1 THR 345 HB 0.05 0.02 0.05 -0.04 4.32 4.41 1sqiA1 THR 345 HG23 -0.26 0.03 -0.27 -0.04 1.22 0.69 1sqiA1 LEU 346 H 0.17 0.09 0.15 -0.55 8.37 8.23 1sqiA1 LEU 346 HA 0.12 0.39 0.47 -0.75 4.35 4.58 1sqiA1 LEU 346 HB2 0.15 0.04 0.11 -0.04 1.64 1.90 1sqiA1 LEU 346 HB3 0.17 -0.07 0.14 -0.04 1.64 1.84 1sqiA1 LEU 346 HG 0.19 0.01 -0.30 -0.04 1.64 1.50 1sqiA1 LEU 346 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1sqiA1 LEU 346 HD23 0.32 -0.04 -0.11 -0.04 0.89 1.02 1sqiA1 PHE 347 H -0.20 0.53 0.44 -0.55 8.34 8.56 1sqiA1 PHE 347 HA 0.14 0.09 0.45 -0.75 4.62 4.55 1sqiA1 PHE 347 HB2 0.11 0.12 -0.01 -0.04 3.15 3.33 1sqiA1 PHE 347 HB3 0.08 0.03 -0.17 -0.04 3.06 2.96 1sqiA1 PHE 347 HD2 0.12 0.12 -0.22 -0.04 7.28 7.26 1sqiA1 PHE 347 HE2 -0.26 -0.05 -0.16 -0.04 7.38 6.87 1sqiA1 PHE 347 HZ -0.24 -0.09 -0.15 -0.04 7.32 6.80 1sqiA1 LEU 348 H 0.41 0.26 0.18 -0.55 8.37 8.67 1sqiA1 LEU 348 HA 0.23 0.16 1.14 -0.75 4.35 5.12 1sqiA1 LEU 348 HB2 0.26 -0.01 0.08 -0.04 1.64 1.93 1sqiA1 LEU 348 HB3 0.26 0.06 0.07 -0.04 1.64 1.99 1sqiA1 LEU 348 HG 0.32 -0.05 -0.24 -0.04 1.64 1.63 1sqiA1 LEU 348 HD13 0.42 0.01 -0.07 -0.04 0.93 1.25 1sqiA1 LEU 348 HD23 0.32 -0.00 0.01 -0.04 0.89 1.17 1sqiA1 GLU 349 H 0.21 0.66 0.40 -0.55 8.60 9.32 1sqiA1 GLU 349 HA 0.09 0.33 1.11 -0.75 4.29 5.06 1sqiA1 GLU 349 HB2 0.33 0.02 -0.13 -0.04 2.09 2.27 1sqiA1 GLU 349 HB3 0.17 -0.13 0.04 -0.04 1.99 2.04 1sqiA1 GLU 349 HG2 -0.03 -0.06 -0.40 -0.04 2.34 1.81 1sqiA1 GLU 349 HG3 -0.51 0.06 -0.06 -0.04 2.34 1.79 1sqiA1 VAL 350 H -0.04 0.74 0.37 -0.55 8.24 8.77 1sqiA1 VAL 350 HA 0.02 0.30 1.07 -0.75 4.13 4.77 1sqiA1 VAL 350 HB -0.03 -0.04 0.12 -0.04 2.12 2.12 1sqiA1 VAL 350 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1sqiA1 VAL 350 HG23 0.13 0.02 -0.08 -0.04 0.95 0.97 1sqiA1 ILE 351 H -0.01 0.67 0.30 -0.55 8.25 8.66 1sqiA1 ILE 351 HA -0.04 0.33 1.10 -0.75 4.18 4.82 1sqiA1 ILE 351 HB 0.06 -0.03 -0.21 -0.04 1.89 1.66 1sqiA1 ILE 351 HG12 0.01 -0.07 -0.25 -0.04 1.49 1.14 1sqiA1 ILE 351 HG13 0.01 0.21 0.06 -0.04 1.21 1.45 1sqiA1 ILE 351 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 1sqiA1 ILE 351 HD13 0.13 -0.01 -0.17 -0.04 0.88 0.78 1sqiA1 GLN 352 H -0.04 0.73 0.37 -0.55 8.47 8.98 1sqiA1 GLN 352 HA -0.09 0.21 0.87 -0.75 4.36 4.59 1sqiA1 GLN 352 HB2 -0.06 -0.03 -0.02 -0.04 2.15 2.00 1sqiA1 GLN 352 HB3 -0.05 -0.11 0.11 -0.04 2.02 1.93 1sqiA1 GLN 352 HG2 -0.37 0.00 -0.23 -0.04 2.40 1.75 1sqiA1 GLN 352 HG3 -0.19 0.22 0.15 -0.04 2.39 2.52 1sqiA1 GLN 352 HE21 0.09 -0.04 -0.01 -0.04 6.97 6.97 1sqiA1 GLN 352 HE22 -0.14 0.09 -0.01 -0.04 7.69 7.59 1sqiA1 ARG 353 H -0.18 0.24 0.20 -0.55 8.46 8.16 1sqiA1 ARG 353 HA -0.16 0.13 1.02 -0.75 4.34 4.58 1sqiA1 ARG 353 HB2 -0.10 -0.01 0.17 -0.04 1.90 1.92 1sqiA1 ARG 353 HB3 -0.06 0.02 0.08 -0.04 1.80 1.80 1sqiA1 ARG 353 HG2 -0.04 0.02 -0.11 -0.04 1.67 1.50 1sqiA1 ARG 353 HG3 -0.04 -0.09 -0.14 -0.04 1.67 1.35 1sqiA1 ARG 353 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1sqiA1 ARG 353 HD3 -0.03 0.15 0.06 -0.04 3.22 3.36 1sqiA1 HIS 354 H -0.26 0.84 0.39 -0.55 8.41 8.82 1sqiA1 HIS 354 HA -0.18 0.17 0.94 -0.75 4.63 4.80 1sqiA1 HIS 354 HB2 -1.46 0.05 0.21 -0.04 3.26 2.02 1sqiA1 HIS 354 HB3 -0.51 -0.00 0.18 -0.04 3.20 2.82 1sqiA1 HIS 354 HD2 -0.10 0.02 0.13 -0.04 6.97 6.98 1sqiA1 HIS 354 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.60 1sqiA1 ASN 355 H -0.02 0.20 -0.02 -0.55 8.53 8.14 1sqiA1 ASN 355 HA 0.02 0.04 0.31 -0.75 4.76 4.37 1sqiA1 ASN 355 HB2 0.04 -0.05 -0.07 -0.04 2.88 2.75 1sqiA1 ASN 355 HB3 0.05 0.14 0.32 -0.04 2.79 3.27 1sqiA1 ASN 355 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1sqiA1 ASN 355 HD22 0.02 -0.03 0.06 -0.04 7.74 7.75 1sqiA1 HIS 356 H 0.05 0.22 -0.09 -0.55 8.41 8.04 1sqiA1 HIS 356 HA 0.01 0.09 0.66 -0.75 4.63 4.63 1sqiA1 HIS 356 HB2 0.02 0.14 -0.61 -0.04 3.26 2.77 1sqiA1 HIS 356 HB3 -0.03 0.02 -0.38 -0.04 3.20 2.77 1sqiA1 HIS 356 HD2 0.13 0.30 -0.23 -0.04 6.97 7.12 1sqiA1 HIS 356 HE1 0.03 -0.14 -0.06 -0.04 7.75 7.53 1sqiA1 GLN 357 H -0.27 0.04 0.11 -0.55 8.47 7.80 1sqiA1 GLN 357 HA -0.02 0.28 0.69 -0.75 4.36 4.55 1sqiA1 GLN 357 HB2 0.00 -0.08 0.02 -0.04 2.15 2.04 1sqiA1 GLN 357 HB3 0.28 0.10 0.05 -0.04 2.02 2.41 1sqiA1 GLN 357 HG2 0.02 -0.13 -0.27 -0.04 2.40 1.98 1sqiA1 GLN 357 HG3 0.11 0.06 -0.07 -0.04 2.39 2.45 1sqiA1 GLN 357 HE21 0.03 0.08 -0.03 -0.04 6.97 7.01 1sqiA1 GLN 357 HE22 0.22 0.02 -0.04 -0.04 7.69 7.85 1sqiA1 GLY 358 H 0.10 -0.10 -0.04 -0.55 8.43 7.84 1sqiA1 GLY 358 HA2 -0.01 0.14 0.37 -0.51 4.01 4.00 1sqiA1 GLY 358 HA3 0.24 -0.10 0.28 -0.51 4.01 3.92 1sqiA1 PHE 359 H 0.26 -0.07 0.08 -0.55 8.34 8.05 1sqiA1 PHE 359 HA 0.11 0.31 0.74 -0.75 4.62 5.04 1sqiA1 PHE 359 HB2 0.11 -0.06 -0.09 -0.04 3.15 3.07 1sqiA1 PHE 359 HB3 0.06 0.05 0.01 -0.04 3.06 3.14 1sqiA1 PHE 359 HD2 -0.28 -0.08 -0.16 -0.04 7.28 6.72 1sqiA1 PHE 359 HE2 0.00 0.02 -0.18 -0.04 7.38 7.19 1sqiA1 PHE 359 HZ -0.07 0.04 -0.14 -0.04 7.32 7.10 1sqiA1 GLY 360 H 0.20 -0.08 -0.00 -0.55 8.43 8.00 1sqiA1 GLY 360 HA2 0.12 0.02 0.11 -0.51 4.01 3.75 1sqiA1 GLY 360 HA3 0.19 0.33 0.55 -0.51 4.01 4.58 1sqiA1 ALA 361 H 0.24 -0.10 -0.01 -0.55 8.40 7.99 1sqiA1 ALA 361 HA 0.42 0.15 0.26 -0.75 4.34 4.41 1sqiA1 ALA 361 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 1sqiA1 GLY 362 H 0.13 -0.01 -0.18 -0.55 8.43 7.82 1sqiA1 GLY 362 HA2 0.10 0.09 0.39 -0.51 4.01 4.07 1sqiA1 GLY 362 HA3 0.05 0.02 0.25 -0.51 4.01 3.82 1sqiA1 ASN 363 H 0.13 0.42 -0.32 -0.55 8.53 8.22 1sqiA1 ASN 363 HA 0.14 0.01 0.48 -0.75 4.76 4.64 1sqiA1 ASN 363 HB2 0.05 0.16 0.07 -0.04 2.88 3.12 1sqiA1 ASN 363 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 1sqiA1 ASN 363 HD21 0.12 -0.05 -0.54 -0.04 7.03 6.52 1sqiA1 ASN 363 HD22 0.10 0.01 -0.17 -0.04 7.74 7.64 1sqiA1 PHE 364 H 0.20 0.25 -0.15 -0.55 8.34 8.08 1sqiA1 PHE 364 HA 0.02 0.04 0.39 -0.75 4.62 4.31 1sqiA1 PHE 364 HB2 0.04 -0.01 0.12 -0.04 3.15 3.26 1sqiA1 PHE 364 HB3 0.03 0.02 -0.05 -0.04 3.06 3.01 1sqiA1 PHE 364 HD2 0.04 0.12 0.05 -0.04 7.28 7.45 1sqiA1 PHE 364 HE2 0.05 -0.06 -0.08 -0.04 7.38 7.24 1sqiA1 PHE 364 HZ 0.04 -0.03 -0.10 -0.04 7.32 7.20 1sqiA1 ASN 365 H 0.23 0.09 -0.22 -0.55 8.53 8.08 1sqiA1 ASN 365 HA 0.10 0.01 0.33 -0.75 4.76 4.45 1sqiA1 ASN 365 HB2 0.09 0.10 0.02 -0.04 2.88 3.04 1sqiA1 ASN 365 HB3 0.07 -0.05 0.06 -0.04 2.79 2.82 1sqiA1 ASN 365 HD21 0.04 -0.01 -0.03 -0.04 7.03 7.00 1sqiA1 ASN 365 HD22 0.06 0.01 -0.00 -0.04 7.74 7.76 1sqiA1 SER 366 H 0.12 0.16 -0.38 -0.55 8.46 7.82 1sqiA1 SER 366 HA 0.10 0.09 0.60 -0.75 4.49 4.53 1sqiA1 SER 366 HB2 0.29 0.02 0.10 -0.04 3.95 4.33 1sqiA1 SER 366 HB3 0.33 -0.07 0.06 -0.04 3.93 4.22