============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 21 1.000 15.686 16.584 -18.136 -99.200 -91.000 TRP 25 1.040 12.744 19.683 -16.357 -99.200 -91.000 TRP6 25 1.020 14.064 21.630 -16.655 -99.200 -91.000 PHE 37 1.000 12.996 16.462 -27.493 -99.200 -91.000 PHE 45 1.000 9.572 14.904 -23.715 -99.200 -91.000 PHE 48 1.000 13.392 10.805 -29.270 -99.200 -91.000 TYR 58 0.840 10.370 4.883 -16.210 -99.200 -91.000 TRP 66 1.040 8.287 14.310 -18.629 -99.200 -91.000 TRP6 66 1.020 9.022 16.463 -19.216 -99.200 -91.000 PHE 87 1.000 -17.224 -0.001 -18.627 -99.200 -91.000 HIS 91 0.900 -16.077 3.666 -14.169 -99.200 -91.000 TYR 109 0.840 -12.809 11.104 -28.265 -99.200 -91.000 PHE 121 1.000 -17.720 8.003 -23.030 -99.200 -91.000 TYR 133 0.840 -27.588 3.190 -17.436 -99.200 -91.000 HIS 136 0.900 -23.364 6.023 -22.265 -99.200 -91.000 HIS 158 0.900 -35.740 0.334 -2.040 -99.200 -91.000 HIS 168 0.900 -27.044 -1.757 -11.866 -99.200 -91.000 TYR 183 0.840 -22.815 12.163 -2.456 -99.200 -91.000 HIS 188 0.900 -24.376 13.010 9.430 -99.200 -91.000 PHE 190 1.000 -26.030 4.510 2.549 -99.200 -91.000 TYR 206 0.840 -23.494 -1.956 -7.892 -99.200 -91.000 HIS 219 0.900 -19.518 8.006 -1.288 -99.200 -91.000 TYR 220 0.840 -14.633 7.519 -0.736 -99.200 -91.000 TYR 221 0.840 -14.716 15.171 -8.667 -99.200 -91.000 TYR 231 0.840 -12.393 3.558 -3.893 -99.200 -91.000 PHE 233 1.000 -1.062 5.564 -5.623 -99.200 -91.000 HIS 234 0.900 -6.840 1.292 -0.140 -99.200 -91.000 TYR 246 0.840 4.375 -2.313 -10.287 -99.200 -91.000 PHE 256 1.000 -6.762 11.834 -11.678 -99.200 -91.000 HIS 257 0.900 1.958 14.957 -11.991 -99.200 -91.000 HIS 260 0.900 -7.667 16.172 -8.384 -99.200 -91.000 PHE 262 1.000 -1.285 19.724 -0.527 -99.200 -91.000 TRP 264 1.040 0.559 14.038 0.229 -99.200 -91.000 TRP6 264 1.020 0.644 14.848 2.450 -99.200 -91.000 HIS 266 0.900 -8.665 14.367 1.111 -99.200 -91.000 TYR 267 0.840 -3.085 5.398 0.463 -99.200 -91.000 TRP 270 1.040 -8.728 3.343 2.112 -99.200 -91.000 TRP6 270 1.020 -9.190 5.325 0.917 -99.200 -91.000 PHE 281 1.000 2.852 0.615 -6.630 -99.200 -91.000 PHE 291 1.000 4.352 3.185 -11.069 -99.200 -91.000 PHE 298 1.000 5.909 12.011 -13.104 -99.200 -91.000 TRP 299 1.040 1.585 10.524 -6.646 -99.200 -91.000 TRP6 299 1.020 -0.529 11.596 -6.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iicA1 ASP 4 HA 0.05 0.04 0.16 -0.75 4.63 4.13 2iicA1 ASP 4 HB2 0.01 0.08 0.08 -0.04 2.71 2.85 2iicA1 ASP 4 HB3 0.03 -0.20 0.15 -0.04 2.70 2.64 2iicA1 ALA 5 H 0.12 0.14 0.08 -0.55 8.40 8.19 2iicA1 ALA 5 HA 0.17 0.19 0.75 -0.75 4.34 4.70 2iicA1 ALA 5 HB3 0.39 0.01 0.09 -0.04 1.41 1.87 2iicA1 ILE 6 H 0.07 0.19 -0.31 -0.55 8.25 7.66 2iicA1 ILE 6 HA 0.13 0.02 0.39 -0.75 4.18 3.97 2iicA1 ILE 6 HB 0.02 0.14 0.02 -0.04 1.89 2.03 2iicA1 ILE 6 HG12 0.04 -0.02 0.02 -0.04 1.49 1.49 2iicA1 ILE 6 HG13 -0.01 -0.06 0.01 -0.04 1.21 1.12 2iicA1 ILE 6 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 2iicA1 ILE 6 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.60 2iicA1 PRO 7 HA 0.02 0.10 0.37 -0.51 4.44 4.41 2iicA1 PRO 7 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 2iicA1 PRO 7 HB3 -0.00 0.08 0.04 -0.04 2.02 2.10 2iicA1 PRO 7 HG2 0.06 -0.08 -0.05 -0.04 2.03 1.93 2iicA1 PRO 7 HG3 0.03 0.15 0.02 -0.04 2.03 2.19 2iicA1 PRO 7 HD2 0.07 -0.09 -0.44 -0.04 3.68 3.17 2iicA1 PRO 7 HD3 0.02 0.20 -0.01 -0.04 3.65 3.82 2iicA1 GLU 8 H 0.10 0.16 -0.53 -0.55 8.60 7.79 2iicA1 GLU 8 HA 0.03 0.07 0.37 -0.75 4.29 4.01 2iicA1 GLU 8 HB2 0.15 0.01 0.09 -0.04 2.09 2.29 2iicA1 GLU 8 HB3 0.23 0.22 0.18 -0.04 1.99 2.58 2iicA1 GLU 8 HG2 -0.05 -0.04 -0.34 -0.04 2.34 1.87 2iicA1 GLU 8 HG3 0.08 -0.01 -0.03 -0.04 2.34 2.34 2iicA1 VAL 9 H -0.14 0.40 -0.01 -0.55 8.24 7.94 2iicA1 VAL 9 HA -0.63 -0.01 0.36 -0.75 4.13 3.10 2iicA1 VAL 9 HB -1.17 0.03 0.08 -0.04 2.12 1.02 2iicA1 VAL 9 HG13 0.01 0.09 -0.02 -0.04 0.97 1.00 2iicA1 VAL 9 HG23 -0.32 -0.01 -0.10 -0.04 0.95 0.48 2iicA1 LYS 10 H 0.09 0.46 -0.32 -0.55 8.42 8.11 2iicA1 LYS 10 HA 0.30 0.01 0.35 -0.75 4.32 4.22 2iicA1 LYS 10 HB2 0.51 0.00 0.03 -0.04 1.87 2.38 2iicA1 LYS 10 HB3 0.11 0.12 0.09 -0.04 1.79 2.06 2iicA1 LYS 10 HG2 -0.09 0.02 -0.06 -0.04 1.46 1.28 2iicA1 LYS 10 HG3 0.05 0.00 -0.23 -0.04 1.46 1.25 2iicA1 LYS 10 HD2 0.10 -0.04 0.04 -0.04 1.69 1.74 2iicA1 LYS 10 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 2iicA1 LYS 10 HE2 -0.53 -0.01 -0.06 -0.04 2.99 2.35 2iicA1 LYS 10 HE3 -0.42 0.03 -0.05 -0.04 2.99 2.51 2iicA1 ALA 11 H 0.02 0.48 -0.45 -0.55 8.40 7.90 2iicA1 ALA 11 HA 0.05 0.09 0.65 -0.75 4.34 4.38 2iicA1 ALA 11 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 2iicA1 ILE 12 H -0.05 0.36 -0.06 -0.55 8.25 7.95 2iicA1 ILE 12 HA -0.02 0.01 0.45 -0.75 4.18 3.86 2iicA1 ILE 12 HB -0.16 0.17 0.18 -0.04 1.89 2.04 2iicA1 ILE 12 HG12 -0.03 -0.04 -0.01 -0.04 1.49 1.36 2iicA1 ILE 12 HG13 -0.12 0.28 -0.04 -0.04 1.21 1.29 2iicA1 ILE 12 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.70 2iicA1 ILE 12 HD13 -0.19 -0.04 -0.17 -0.04 0.88 0.44 2iicA1 LEU 13 H -0.01 0.61 -0.16 -0.55 8.37 8.27 2iicA1 LEU 13 HA -0.06 -0.03 0.34 -0.75 4.35 3.85 2iicA1 LEU 13 HB2 0.13 0.11 0.01 -0.04 1.64 1.85 2iicA1 LEU 13 HB3 -0.14 0.07 -0.11 -0.04 1.64 1.43 2iicA1 LEU 13 HG -0.16 -0.07 -0.03 -0.04 1.64 1.34 2iicA1 LEU 13 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.66 2iicA1 LEU 13 HD23 -0.34 0.01 -0.14 -0.04 0.89 0.37 2iicA1 GLU 14 H 0.05 0.21 -0.41 -0.55 8.60 7.91 2iicA1 GLU 14 HA -0.05 0.14 0.55 -0.75 4.29 4.17 2iicA1 GLU 14 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 2iicA1 GLU 14 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 2iicA1 GLU 14 HG2 0.29 -0.04 0.03 -0.04 2.34 2.58 2iicA1 GLU 14 HG3 0.19 0.44 0.24 -0.04 2.34 3.18 2iicA1 ALA 15 H 0.00 0.42 -0.15 -0.55 8.40 8.12 2iicA1 ALA 15 HA -0.01 0.09 0.44 -0.75 4.34 4.10 2iicA1 ALA 15 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 2iicA1 LYS 16 H -0.04 0.22 -0.97 -0.55 8.42 7.08 2iicA1 LYS 16 HA -0.05 0.02 0.18 -0.75 4.32 3.72 2iicA1 LYS 16 HB2 -0.04 0.12 -0.19 -0.04 1.87 1.72 2iicA1 LYS 16 HB3 -0.05 -0.22 0.26 -0.04 1.79 1.73 2iicA1 LYS 16 HG2 -0.07 0.24 0.22 -0.04 1.46 1.81 2iicA1 LYS 16 HG3 -0.07 0.17 -0.07 -0.04 1.46 1.46 2iicA1 LYS 16 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.53 2iicA1 LYS 16 HD3 -0.05 -0.19 0.06 -0.04 1.68 1.46 2iicA1 LYS 16 HE2 -0.05 -0.13 0.04 -0.04 2.99 2.81 2iicA1 LYS 16 HE3 -0.07 0.08 0.07 -0.04 2.99 3.03 2iicA1 ASN 17 H -0.01 0.41 -0.39 -0.55 8.53 7.98 2iicA1 ASN 17 HA -0.02 0.16 0.67 -0.75 4.76 4.82 2iicA1 ASN 17 HB2 -0.00 0.16 0.04 -0.04 2.88 3.04 2iicA1 ASN 17 HB3 0.00 0.01 0.19 -0.04 2.79 2.95 2iicA1 ASN 17 HD21 0.01 0.00 0.01 -0.04 7.03 7.02 2iicA1 ASN 17 HD22 0.01 0.12 0.03 -0.04 7.74 7.85 2iicA1 GLU 18 H -0.07 0.52 -0.11 -0.55 8.60 8.39 2iicA1 GLU 18 HA 0.07 0.04 0.18 -0.75 4.29 3.82 2iicA1 GLU 18 HB2 -0.25 0.04 0.02 -0.04 2.09 1.86 2iicA1 GLU 18 HB3 -0.72 -0.03 -0.06 -0.04 1.99 1.14 2iicA1 GLU 18 HG2 -0.35 -0.01 -0.07 -0.04 2.34 1.87 2iicA1 GLU 18 HG3 -0.19 0.18 0.00 -0.04 2.34 2.29 2iicA1 GLU 19 H 0.00 0.08 -0.56 -0.55 8.60 7.58 2iicA1 GLU 19 HA 0.07 0.10 0.40 -0.75 4.29 4.11 2iicA1 GLU 19 HB2 0.03 0.04 -0.07 -0.04 2.09 2.06 2iicA1 GLU 19 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 2iicA1 GLU 19 HG2 -0.01 -0.15 -0.01 -0.04 2.34 2.13 2iicA1 GLU 19 HG3 0.01 0.06 -0.00 -0.04 2.34 2.36 2iicA1 GLU 20 H 0.06 0.33 -0.06 -0.55 8.60 8.37 2iicA1 GLU 20 HA 0.09 0.07 0.44 -0.75 4.29 4.13 2iicA1 GLU 20 HB2 0.04 0.10 0.15 -0.04 2.09 2.35 2iicA1 GLU 20 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.96 2iicA1 GLU 20 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 2iicA1 GLU 20 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 2iicA1 LEU 21 H 0.11 0.38 -0.14 -0.55 8.37 8.17 2iicA1 LEU 21 HA 0.21 -0.01 0.23 -0.75 4.35 4.02 2iicA1 LEU 21 HB2 0.15 0.01 -0.10 -0.04 1.64 1.66 2iicA1 LEU 21 HB3 0.31 0.12 -0.09 -0.04 1.64 1.95 2iicA1 LEU 21 HG 0.31 0.01 -0.12 -0.04 1.64 1.80 2iicA1 LEU 21 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.81 2iicA1 LEU 21 HD23 0.21 -0.00 -0.14 -0.04 0.89 0.92 2iicA1 VAL 22 H 0.21 0.26 -0.61 -0.55 8.24 7.55 2iicA1 VAL 22 HA 0.16 0.05 0.38 -0.75 4.13 3.96 2iicA1 VAL 22 HB 0.12 0.09 0.09 -0.04 2.12 2.38 2iicA1 VAL 22 HG13 0.04 0.00 -0.21 -0.04 0.97 0.77 2iicA1 VAL 22 HG23 0.26 0.03 -0.06 -0.04 0.95 1.14 2iicA1 THR 23 H 0.10 0.28 0.02 -0.55 8.28 8.13 2iicA1 THR 23 HA 0.00 0.03 0.34 -0.75 4.39 4.00 2iicA1 THR 23 HB 0.05 -0.01 -0.05 -0.04 4.32 4.27 2iicA1 THR 23 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22 2iicA1 PHE 24 H 0.29 0.69 -0.19 -0.55 8.34 8.57 2iicA1 PHE 24 HA 0.06 -0.03 0.35 -0.75 4.62 4.25 2iicA1 PHE 24 HB2 0.16 -0.04 -0.07 -0.04 3.15 3.17 2iicA1 PHE 24 HB3 0.24 0.10 0.02 -0.04 3.06 3.37 2iicA1 PHE 24 HD2 0.35 0.05 -0.10 -0.04 7.28 7.53 2iicA1 PHE 24 HE2 0.23 0.01 -0.03 -0.04 7.38 7.55 2iicA1 PHE 24 HZ 0.16 0.02 -0.03 -0.04 7.32 7.43 2iicA1 THR 25 H 0.41 0.63 -0.13 -0.55 8.28 8.63 2iicA1 THR 25 HA 0.60 -0.08 0.39 -0.75 4.39 4.54 2iicA1 THR 25 HB 0.09 0.13 0.12 -0.04 4.32 4.62 2iicA1 THR 25 HG23 -0.40 -0.03 -0.06 -0.04 1.22 0.70 2iicA1 SER 26 H -0.08 0.38 -0.44 -0.55 8.46 7.78 2iicA1 SER 26 HA -0.26 0.04 0.31 -0.75 4.49 3.82 2iicA1 SER 26 HB2 -0.15 -0.07 0.04 -0.04 3.95 3.73 2iicA1 SER 26 HB3 -0.12 -0.06 0.05 -0.04 3.93 3.76 2iicA1 ARG 27 H -0.49 0.34 -0.24 -0.55 8.46 7.52 2iicA1 ARG 27 HA -0.41 0.00 0.44 -0.75 4.34 3.62 2iicA1 ARG 27 HB2 -2.04 -0.11 0.16 -0.04 1.90 -0.12 2iicA1 ARG 27 HB3 -0.96 -0.09 0.03 -0.04 1.80 0.73 2iicA1 ARG 27 HG2 -0.44 -0.05 0.04 -0.04 1.67 1.18 2iicA1 ARG 27 HG3 -0.61 0.29 0.18 -0.04 1.67 1.49 2iicA1 ARG 27 HD2 -1.30 -0.06 0.04 -0.04 3.22 1.86 2iicA1 ARG 27 HD3 -0.50 -0.05 0.01 -0.04 3.22 2.64 2iicA1 TRP 28 H -1.28 0.13 -0.03 -0.55 7.97 6.24 2iicA1 TRP 28 HA -0.15 -0.12 0.35 -0.75 4.62 3.95 2iicA1 TRP 28 HB2 -0.34 0.14 0.00 -0.04 3.23 2.99 2iicA1 TRP 28 HB3 -0.19 -0.12 0.01 -0.04 3.23 2.89 2iicA1 TRP 28 HD1 0.01 0.01 -0.01 -0.04 7.22 7.19 2iicA1 TRP 28 HE1 -2.32 -0.06 -0.09 -0.04 10.20 7.68 2iicA1 TRP 28 HE3 -0.09 -0.05 -0.02 -0.04 7.59 7.39 2iicA1 TRP 28 HZ2 -0.30 -0.02 -0.01 -0.04 7.44 7.07 2iicA1 TRP 28 HZ3 -0.05 -0.01 -0.02 -0.04 7.13 7.01 2iicA1 TRP 28 HH2 -0.04 -0.04 -0.01 -0.04 7.19 7.06 2iicA1 SER 29 H 0.12 -0.06 0.19 -0.55 8.46 8.16 2iicA1 SER 29 HA -0.07 0.36 0.84 -0.75 4.49 4.87 2iicA1 SER 29 HB2 -0.04 0.01 0.19 -0.04 3.95 4.07 2iicA1 SER 29 HB3 -0.02 0.15 0.10 -0.04 3.93 4.12 2iicA1 ALA 30 H -0.08 0.21 0.17 -0.55 8.40 8.16 2iicA1 ALA 30 HA -0.11 0.19 0.36 -0.75 4.34 4.03 2iicA1 ALA 30 HB3 -0.08 0.00 0.16 -0.04 1.41 1.45 2iicA1 GLU 31 H -0.04 0.12 0.01 -0.55 8.60 8.14 2iicA1 GLU 31 HA -0.03 0.08 0.45 -0.75 4.29 4.04 2iicA1 GLU 31 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2iicA1 GLU 31 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 2iicA1 GLU 31 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 2iicA1 GLU 31 HG3 -0.01 -0.18 0.06 -0.04 2.34 2.17 2iicA1 GLU 32 H -0.00 0.02 -0.30 -0.55 8.60 7.77 2iicA1 GLU 32 HA 0.00 0.03 0.35 -0.75 4.29 3.92 2iicA1 GLU 32 HB2 0.13 -0.04 0.20 -0.04 2.09 2.33 2iicA1 GLU 32 HB3 0.18 0.04 0.06 -0.04 1.99 2.23 2iicA1 GLU 32 HG2 0.07 0.04 0.05 -0.04 2.34 2.45 2iicA1 GLU 32 HG3 0.05 -0.07 0.08 -0.04 2.34 2.35 2iicA1 ARG 33 H -0.08 0.82 -0.15 -0.55 8.46 8.50 2iicA1 ARG 33 HA -0.15 -0.06 0.33 -0.75 4.34 3.71 2iicA1 ARG 33 HB2 -0.23 0.24 0.10 -0.04 1.90 1.97 2iicA1 ARG 33 HB3 -0.22 0.02 -0.08 -0.04 1.80 1.47 2iicA1 ARG 33 HG2 -1.81 0.00 -0.04 -0.04 1.67 -0.22 2iicA1 ARG 33 HG3 -1.02 -0.12 -0.02 -0.04 1.67 0.47 2iicA1 ARG 33 HD2 -1.06 0.03 -0.11 -0.04 3.22 2.03 2iicA1 ARG 33 HD3 -0.38 0.01 -0.34 -0.04 3.22 2.47 2iicA1 LYS 34 H -0.04 0.38 -0.11 -0.55 8.42 8.09 2iicA1 LYS 34 HA 0.02 0.02 0.35 -0.75 4.32 3.96 2iicA1 LYS 34 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.92 2iicA1 LYS 34 HB3 -0.01 0.07 0.16 -0.04 1.79 1.96 2iicA1 LYS 34 HG2 0.00 0.01 -0.20 -0.04 1.46 1.24 2iicA1 LYS 34 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 2iicA1 LYS 34 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2iicA1 LYS 34 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2iicA1 LYS 34 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 2iicA1 LYS 34 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 2iicA1 GLU 35 H -0.03 0.50 -0.11 -0.55 8.60 8.41 2iicA1 GLU 35 HA -0.02 -0.02 0.40 -0.75 4.29 3.89 2iicA1 GLU 35 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 2iicA1 GLU 35 HB3 -0.06 0.25 0.30 -0.04 1.99 2.44 2iicA1 GLU 35 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 2iicA1 GLU 35 HG3 -0.06 -0.01 -0.09 -0.04 2.34 2.14 2iicA1 LEU 36 H -0.12 0.68 0.04 -0.55 8.37 8.43 2iicA1 LEU 36 HA -0.15 -0.08 0.35 -0.75 4.35 3.72 2iicA1 LEU 36 HB2 -0.40 -0.00 0.08 -0.04 1.64 1.28 2iicA1 LEU 36 HB3 -0.14 0.20 0.16 -0.04 1.64 1.82 2iicA1 LEU 36 HG -0.39 0.02 -0.16 -0.04 1.64 1.08 2iicA1 LEU 36 HD13 -0.19 -0.05 0.05 -0.04 0.93 0.70 2iicA1 LEU 36 HD23 -0.93 -0.01 -0.05 -0.04 0.89 -0.14 2iicA1 ARG 37 H -0.06 0.78 -0.12 -0.55 8.46 8.50 2iicA1 ARG 37 HA -0.32 -0.06 0.42 -0.75 4.34 3.62 2iicA1 ARG 37 HB2 0.00 0.12 0.13 -0.04 1.90 2.12 2iicA1 ARG 37 HB3 0.03 0.12 0.20 -0.04 1.80 2.10 2iicA1 ARG 37 HG2 0.11 -0.04 -0.08 -0.04 1.67 1.62 2iicA1 ARG 37 HG3 0.14 -0.13 0.10 -0.04 1.67 1.73 2iicA1 ARG 37 HD2 0.21 -0.16 0.03 -0.04 3.22 3.26 2iicA1 ARG 37 HD3 0.31 0.24 0.06 -0.04 3.22 3.79 2iicA1 THR 38 H 0.00 0.61 0.02 -0.55 8.28 8.36 2iicA1 THR 38 HA 0.05 -0.02 0.54 -0.75 4.39 4.21 2iicA1 THR 38 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 2iicA1 THR 38 HG23 0.03 -0.01 0.06 -0.04 1.22 1.25 2iicA1 GLN 39 H -0.01 0.68 0.06 -0.55 8.47 8.65 2iicA1 GLN 39 HA -0.01 -0.01 0.40 -0.75 4.36 3.98 2iicA1 GLN 39 HB2 -0.04 0.12 0.16 -0.04 2.15 2.35 2iicA1 GLN 39 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.89 2iicA1 GLN 39 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 2iicA1 GLN 39 HG3 -0.04 -0.05 -0.07 -0.04 2.39 2.19 2iicA1 GLN 39 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 2iicA1 GLN 39 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 2iicA1 PHE 40 H 0.10 0.81 -0.05 -0.55 8.34 8.64 2iicA1 PHE 40 HA -0.07 -0.04 0.36 -0.75 4.62 4.12 2iicA1 PHE 40 HB2 -0.14 -0.03 0.09 -0.04 3.15 3.04 2iicA1 PHE 40 HB3 -0.07 0.17 0.19 -0.04 3.06 3.31 2iicA1 PHE 40 HD2 -0.00 0.04 -0.09 -0.04 7.28 7.19 2iicA1 PHE 40 HE2 -0.16 -0.04 -0.15 -0.04 7.38 6.98 2iicA1 PHE 40 HZ -0.61 0.04 -0.10 -0.04 7.32 6.60 2iicA1 GLN 41 H 0.18 0.42 -0.12 -0.55 8.47 8.41 2iicA1 GLN 41 HA 0.02 0.13 0.46 -0.75 4.36 4.22 2iicA1 GLN 41 HB2 0.16 -0.12 0.20 -0.04 2.15 2.36 2iicA1 GLN 41 HB3 0.07 0.15 0.20 -0.04 2.02 2.39 2iicA1 GLN 41 HG2 0.02 0.04 -0.25 -0.04 2.40 2.16 2iicA1 GLN 41 HG3 0.03 -0.09 -0.24 -0.04 2.39 2.05 2iicA1 GLN 41 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 2iicA1 GLN 41 HE22 0.04 0.02 -0.18 -0.04 7.69 7.53 2iicA1 ASP 42 H -0.03 0.48 -0.26 -0.55 8.40 8.05 2iicA1 ASP 42 HA -0.04 0.06 0.64 -0.75 4.63 4.53 2iicA1 ASP 42 HB2 -0.04 0.13 0.21 -0.04 2.71 2.98 2iicA1 ASP 42 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.60 2iicA1 THR 43 H -0.11 0.58 0.11 -0.55 8.28 8.31 2iicA1 THR 43 HA -0.10 0.05 0.43 -0.75 4.39 4.02 2iicA1 THR 43 HB -0.19 0.02 0.04 -0.04 4.32 4.15 2iicA1 THR 43 HG23 -0.09 -0.02 0.08 -0.04 1.22 1.15 2iicA1 THR 44 H -0.24 -0.04 -0.73 -0.55 8.28 6.73 2iicA1 THR 44 HA -0.24 0.20 0.92 -0.75 4.39 4.51 2iicA1 THR 44 HB -0.50 -0.03 0.01 -0.04 4.32 3.75 2iicA1 THR 44 HG23 -0.89 0.05 -0.24 -0.04 1.22 0.10 2iicA1 GLY 45 H -0.16 0.36 0.03 -0.55 8.43 8.11 2iicA1 GLY 45 HA2 -0.06 0.08 0.39 -0.51 4.01 3.91 2iicA1 GLY 45 HA3 -0.08 0.10 0.68 -0.51 4.01 4.20 2iicA1 LEU 46 H -0.18 0.09 -0.12 -0.55 8.37 7.61 2iicA1 LEU 46 HA 0.01 0.17 0.84 -0.75 4.35 4.61 2iicA1 LEU 46 HB2 -0.20 -0.03 -0.11 -0.04 1.64 1.26 2iicA1 LEU 46 HB3 -0.09 0.01 -0.16 -0.04 1.64 1.36 2iicA1 LEU 46 HG -0.21 0.06 -0.55 -0.04 1.64 0.90 2iicA1 LEU 46 HD13 -0.64 0.00 -0.11 -0.04 0.93 0.13 2iicA1 LEU 46 HD23 0.01 0.03 -0.12 -0.04 0.89 0.76 2iicA1 GLU 47 H 0.08 0.21 0.06 -0.55 8.60 8.41 2iicA1 GLU 47 HA 0.14 0.09 0.54 -0.75 4.29 4.30 2iicA1 GLU 47 HB2 0.07 0.10 0.12 -0.04 2.09 2.34 2iicA1 GLU 47 HB3 0.08 -0.08 0.17 -0.04 1.99 2.12 2iicA1 GLU 47 HG2 0.09 0.05 0.06 -0.04 2.34 2.50 2iicA1 GLU 47 HG3 0.06 0.08 0.04 -0.04 2.34 2.48 2iicA1 PHE 48 H 0.32 0.27 0.21 -0.55 8.34 8.59 2iicA1 PHE 48 HA -0.15 0.07 0.19 -0.75 4.62 3.98 2iicA1 PHE 48 HB2 -0.26 0.12 0.18 -0.04 3.15 3.15 2iicA1 PHE 48 HB3 -0.09 -0.04 0.13 -0.04 3.06 3.02 2iicA1 PHE 48 HD2 -0.99 0.01 -0.12 -0.04 7.28 6.15 2iicA1 PHE 48 HE2 -0.73 0.02 -0.10 -0.04 7.38 6.52 2iicA1 PHE 48 HZ -1.52 -0.01 -0.08 -0.04 7.32 5.67 2iicA1 ILE 49 H 0.13 0.09 -0.17 -0.55 8.25 7.76 2iicA1 ILE 49 HA -0.19 0.11 0.45 -0.75 4.18 3.80 2iicA1 ILE 49 HB 0.06 -0.06 0.10 -0.04 1.89 1.95 2iicA1 ILE 49 HG12 0.22 -0.07 0.03 -0.04 1.49 1.63 2iicA1 ILE 49 HG13 0.15 0.03 -0.02 -0.04 1.21 1.33 2iicA1 ILE 49 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2iicA1 ILE 49 HD13 0.35 0.07 -0.18 -0.04 0.88 1.08 2iicA1 ALA 50 H 0.02 0.12 -0.04 -0.55 8.40 7.95 2iicA1 ALA 50 HA -0.02 0.05 0.32 -0.75 4.34 3.93 2iicA1 ALA 50 HB3 0.03 0.03 0.04 -0.04 1.41 1.48 2iicA1 PHE 51 H 0.06 0.34 -0.57 -0.55 8.34 7.62 2iicA1 PHE 51 HA -0.07 0.09 0.33 -0.75 4.62 4.22 2iicA1 PHE 51 HB2 0.01 -0.03 -0.19 -0.04 3.15 2.90 2iicA1 PHE 51 HB3 -0.25 0.11 -0.11 -0.04 3.06 2.78 2iicA1 PHE 51 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.98 2iicA1 PHE 51 HE2 0.02 0.01 -0.07 -0.04 7.38 7.31 2iicA1 PHE 51 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2iicA1 LEU 52 H -0.29 0.47 -0.19 -0.55 8.37 7.81 2iicA1 LEU 52 HA -0.35 0.04 0.59 -0.75 4.35 3.88 2iicA1 LEU 52 HB2 -0.75 0.06 0.11 -0.04 1.64 1.02 2iicA1 LEU 52 HB3 -0.33 0.14 0.22 -0.04 1.64 1.63 2iicA1 LEU 52 HG -0.13 -0.05 -0.16 -0.04 1.64 1.27 2iicA1 LEU 52 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.65 2iicA1 LEU 52 HD23 -0.19 -0.01 -0.17 -0.04 0.89 0.48 2iicA1 LYS 53 H -0.14 0.66 0.06 -0.55 8.42 8.45 2iicA1 LYS 53 HA -0.06 -0.02 0.30 -0.75 4.32 3.79 2iicA1 LYS 53 HB2 -0.05 0.04 0.03 -0.04 1.87 1.85 2iicA1 LYS 53 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 2iicA1 LYS 53 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 2iicA1 LYS 53 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.27 2iicA1 LYS 53 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 2iicA1 LYS 53 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 2iicA1 LYS 53 HE2 0.00 -0.05 -0.10 -0.04 2.99 2.80 2iicA1 LYS 53 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93 2iicA1 LYS 54 H -0.21 -0.03 -1.50 -0.55 8.42 6.13 2iicA1 LYS 54 HA -0.10 0.17 0.90 -0.75 4.32 4.54 2iicA1 LYS 54 HB2 -0.09 -0.09 0.07 -0.04 1.87 1.73 2iicA1 LYS 54 HB3 -0.09 0.17 -0.14 -0.04 1.79 1.68 2iicA1 LYS 54 HG2 -0.16 -0.09 -0.02 -0.04 1.46 1.14 2iicA1 LYS 54 HG3 -0.40 0.22 -0.35 -0.04 1.46 0.89 2iicA1 LYS 54 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.53 2iicA1 LYS 54 HD3 -0.06 -0.08 -0.05 -0.04 1.68 1.46 2iicA1 LYS 54 HE2 -0.31 -0.01 -0.10 -0.04 2.99 2.54 2iicA1 LYS 54 HE3 -0.21 0.07 -0.13 -0.04 2.99 2.68 2iicA1 CYS 55 H -0.25 0.25 0.05 -0.55 8.50 8.00 2iicA1 CYS 55 HA -0.24 0.15 0.93 -0.75 4.58 4.67 2iicA1 CYS 55 HB2 -0.42 -0.03 0.31 -0.04 2.97 2.78 2iicA1 CYS 55 HB3 -0.24 0.16 0.10 -0.04 2.97 2.94 2iicA1 ILE 56 H -0.11 0.38 0.18 -0.55 8.25 8.15 2iicA1 ILE 56 HA -0.05 0.21 0.98 -0.75 4.18 4.56 2iicA1 ILE 56 HB 0.08 -0.14 -0.09 -0.04 1.89 1.71 2iicA1 ILE 56 HG12 0.15 -0.08 -0.09 -0.04 1.49 1.43 2iicA1 ILE 56 HG13 -0.04 0.12 0.10 -0.04 1.21 1.34 2iicA1 ILE 56 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 2iicA1 ILE 56 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.73 2iicA1 LYS 57 H -0.03 0.10 0.11 -0.55 8.42 8.04 2iicA1 LYS 57 HA -0.03 0.08 0.30 -0.75 4.32 3.92 2iicA1 LYS 57 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 2iicA1 LYS 57 HB3 0.01 -0.25 0.09 -0.04 1.79 1.61 2iicA1 LYS 57 HG2 -0.01 -0.17 0.04 -0.04 1.46 1.28 2iicA1 LYS 57 HG3 -0.01 0.23 0.01 -0.04 1.46 1.65 2iicA1 LYS 57 HD2 -0.03 0.02 0.03 -0.04 1.69 1.66 2iicA1 LYS 57 HD3 -0.02 -0.12 0.02 -0.04 1.68 1.52 2iicA1 LYS 57 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2iicA1 LYS 57 HE3 -0.03 0.07 0.03 -0.04 2.99 3.02 2iicA1 ASN 58 H 0.04 -0.05 -0.04 -0.55 8.53 7.94 2iicA1 ASN 58 HA 0.02 0.05 0.39 -0.75 4.76 4.47 2iicA1 ASN 58 HB2 -0.01 0.69 0.23 -0.04 2.88 3.75 2iicA1 ASN 58 HB3 -0.00 -0.13 -0.08 -0.04 2.79 2.53 2iicA1 ASN 58 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 2iicA1 ASN 58 HD22 0.00 -0.12 0.00 -0.04 7.74 7.59 2iicA1 GLY 59 H 0.03 0.23 0.15 -0.55 8.43 8.30 2iicA1 GLY 59 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 2iicA1 GLY 59 HA3 0.02 0.23 0.93 -0.51 4.01 4.68 2iicA1 PRO 60 HA -0.01 0.07 0.33 -0.51 4.44 4.32 2iicA1 PRO 60 HB2 -0.39 0.07 -0.03 -0.04 2.28 1.90 2iicA1 PRO 60 HB3 -0.12 0.03 -0.18 -0.04 2.02 1.70 2iicA1 PRO 60 HG2 0.10 0.10 0.14 -0.04 2.03 2.34 2iicA1 PRO 60 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 2iicA1 PRO 60 HD2 0.00 0.17 0.17 -0.04 3.68 3.97 2iicA1 PRO 60 HD3 -0.03 0.12 0.14 -0.04 3.65 3.84 2iicA1 TYR 61 H 0.27 0.32 -0.24 -0.55 8.29 8.08 2iicA1 TYR 61 HA 0.32 0.06 0.34 -0.75 4.56 4.53 2iicA1 TYR 61 HB2 0.19 -0.03 -0.05 -0.04 3.06 3.13 2iicA1 TYR 61 HB3 0.10 -0.06 -0.00 -0.04 2.98 2.98 2iicA1 TYR 61 HD2 0.12 -0.05 -0.36 -0.04 7.15 6.82 2iicA1 TYR 61 HE2 0.09 0.05 -0.16 -0.04 6.85 6.79 2iicA1 GLU 62 H 0.29 0.06 -0.19 -0.55 8.60 8.21 2iicA1 GLU 62 HA 0.11 0.02 0.22 -0.75 4.29 3.88 2iicA1 GLU 62 HB2 0.11 0.00 -0.09 -0.04 2.09 2.07 2iicA1 GLU 62 HB3 0.07 -0.08 0.06 -0.04 1.99 1.99 2iicA1 GLU 62 HG2 0.01 -0.06 -0.21 -0.04 2.34 2.04 2iicA1 GLU 62 HG3 0.01 0.11 -0.12 -0.04 2.34 2.29 2iicA1 ASP 63 H 0.05 0.51 -0.42 -0.55 8.40 7.99 2iicA1 ASP 63 HA 0.00 0.01 0.26 -0.75 4.63 4.15 2iicA1 ASP 63 HB2 0.03 0.05 0.09 -0.04 2.71 2.83 2iicA1 ASP 63 HB3 0.01 -0.01 -0.15 -0.04 2.70 2.50 2iicA1 VAL 64 H 0.04 0.66 0.05 -0.55 8.24 8.44 2iicA1 VAL 64 HA -0.16 0.06 0.36 -0.75 4.13 3.63 2iicA1 VAL 64 HB 0.21 0.01 0.16 -0.04 2.12 2.46 2iicA1 VAL 64 HG13 -0.19 0.06 -0.01 -0.04 0.97 0.79 2iicA1 VAL 64 HG23 -0.55 0.01 -0.02 -0.04 0.95 0.34 2iicA1 MET 65 H -0.15 0.49 -0.22 -0.55 8.47 8.04 2iicA1 MET 65 HA 0.29 0.04 0.42 -0.75 4.52 4.51 2iicA1 MET 65 HB2 -0.06 0.07 0.04 -0.04 2.15 2.16 2iicA1 MET 65 HB3 0.18 -0.02 -0.08 -0.04 2.03 2.06 2iicA1 MET 65 HG2 -0.35 -0.01 -0.08 -0.04 2.63 2.15 2iicA1 MET 65 HG3 -0.25 -0.06 -0.13 -0.04 2.56 2.08 2iicA1 MET 65 HE3 0.17 -0.02 -0.23 -0.04 2.10 1.99 2iicA1 ALA 66 H 0.02 0.81 -0.01 -0.55 8.40 8.67 2iicA1 ALA 66 HA 0.12 -0.01 0.34 -0.75 4.34 4.03 2iicA1 ALA 66 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 2iicA1 LEU 67 H -0.00 0.20 -0.99 -0.55 8.37 7.04 2iicA1 LEU 67 HA 0.02 0.15 1.01 -0.75 4.35 4.77 2iicA1 LEU 67 HB2 -0.10 0.17 0.07 -0.04 1.64 1.73 2iicA1 LEU 67 HB3 -0.10 0.00 -0.15 -0.04 1.64 1.35 2iicA1 LEU 67 HG -0.02 0.03 -0.22 -0.04 1.64 1.39 2iicA1 LEU 67 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 2iicA1 LEU 67 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 2iicA1 GLY 68 H -0.16 0.55 0.26 -0.55 8.43 8.53 2iicA1 GLY 68 HA2 0.04 0.21 0.65 -0.51 4.01 4.40 2iicA1 GLY 68 HA3 -0.19 0.01 0.40 -0.51 4.01 3.72 2iicA1 TRP 69 H 0.31 0.34 -0.17 -0.55 7.97 7.90 2iicA1 TRP 69 HA 0.15 0.07 0.42 -0.75 4.62 4.50 2iicA1 TRP 69 HB2 0.19 0.63 0.18 -0.04 3.23 4.19 2iicA1 TRP 69 HB3 0.33 -0.12 0.01 -0.04 3.23 3.41 2iicA1 TRP 69 HD1 0.27 -0.02 0.01 -0.04 7.22 7.44 2iicA1 TRP 69 HE1 0.23 0.00 -0.02 -0.04 10.20 10.37 2iicA1 TRP 69 HE3 -0.12 -0.01 0.07 -0.04 7.59 7.49 2iicA1 TRP 69 HZ2 0.34 -0.00 -0.06 -0.04 7.44 7.67 2iicA1 TRP 69 HZ3 -0.46 0.03 0.03 -0.04 7.13 6.68 2iicA1 TRP 69 HH2 -0.51 -0.06 -0.04 -0.04 7.19 6.54 2iicA1 ASP 70 H 0.15 0.33 -0.91 -0.55 8.40 7.42 2iicA1 ASP 70 HA 0.20 0.13 0.86 -0.75 4.63 5.07 2iicA1 ASP 70 HB2 0.17 0.06 -0.23 -0.04 2.71 2.67 2iicA1 ASP 70 HB3 0.09 0.17 -0.11 -0.04 2.70 2.81 2iicA1 CYS 71 H 0.08 0.11 0.11 -0.55 8.50 8.25 2iicA1 CYS 71 HA 0.02 0.08 0.55 -0.75 4.58 4.48 2iicA1 CYS 71 HB2 0.04 0.08 0.13 -0.04 2.97 3.17 2iicA1 CYS 71 HB3 0.05 -0.00 0.21 -0.04 2.97 3.18 2iicA1 ASN 72 H 0.00 0.17 0.22 -0.55 8.53 8.38 2iicA1 ASN 72 HA -0.01 0.21 0.34 -0.75 4.76 4.55 2iicA1 ASN 72 HB2 -0.02 0.04 0.23 -0.04 2.88 3.10 2iicA1 ASN 72 HB3 0.01 -0.14 0.19 -0.04 2.79 2.80 2iicA1 ASN 72 HD21 -0.06 0.28 0.18 -0.04 7.03 7.39 2iicA1 ASN 72 HD22 -0.05 0.02 0.14 -0.04 7.74 7.82 2iicA1 ILE 73 H 0.02 0.09 -0.04 -0.55 8.25 7.77 2iicA1 ILE 73 HA 0.02 0.09 0.43 -0.75 4.18 3.97 2iicA1 ILE 73 HB 0.02 -0.03 0.03 -0.04 1.89 1.87 2iicA1 ILE 73 HG12 0.02 -0.08 0.08 -0.04 1.49 1.47 2iicA1 ILE 73 HG13 0.02 0.02 0.01 -0.04 1.21 1.22 2iicA1 ILE 73 HG23 0.03 0.03 -0.23 -0.04 0.93 0.72 2iicA1 ILE 73 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 2iicA1 SER 74 H 0.03 0.07 -0.27 -0.55 8.46 7.74 2iicA1 SER 74 HA 0.04 0.05 0.36 -0.75 4.49 4.19 2iicA1 SER 74 HB2 0.04 -0.06 0.12 -0.04 3.95 4.01 2iicA1 SER 74 HB3 0.04 0.19 0.18 -0.04 3.93 4.31 2iicA1 ALA 75 H 0.02 0.51 -0.25 -0.55 8.40 8.13 2iicA1 ALA 75 HA 0.02 0.01 0.43 -0.75 4.34 4.04 2iicA1 ALA 75 HB3 -0.01 0.07 0.06 -0.04 1.41 1.48 2iicA1 ARG 76 H -0.01 0.57 0.10 -0.55 8.46 8.57 2iicA1 ARG 76 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 2iicA1 ARG 76 HB2 0.01 0.08 0.09 -0.04 1.90 2.05 2iicA1 ARG 76 HB3 0.01 -0.01 0.06 -0.04 1.80 1.83 2iicA1 ARG 76 HG2 -0.04 -0.01 0.07 -0.04 1.67 1.65 2iicA1 ARG 76 HG3 0.00 0.03 -0.03 -0.04 1.67 1.64 2iicA1 ARG 76 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.15 2iicA1 ARG 76 HD3 0.05 0.15 0.07 -0.04 3.22 3.45 2iicA1 VAL 77 H 0.03 0.36 -0.86 -0.55 8.24 7.22 2iicA1 VAL 77 HA 0.07 0.00 0.44 -0.75 4.13 3.88 2iicA1 VAL 77 HB 0.06 0.35 0.16 -0.04 2.12 2.65 2iicA1 VAL 77 HG13 0.15 -0.02 -0.19 -0.04 0.97 0.87 2iicA1 VAL 77 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 2iicA1 ASN 78 H 0.04 0.44 0.16 -0.55 8.53 8.63 2iicA1 ASN 78 HA 0.05 0.05 0.58 -0.75 4.76 4.68 2iicA1 ASN 78 HB2 0.03 0.07 0.13 -0.04 2.88 3.07 2iicA1 ASN 78 HB3 0.03 -0.06 0.05 -0.04 2.79 2.77 2iicA1 ASN 78 HD21 0.04 -0.08 -0.05 -0.04 7.03 6.89 2iicA1 ASN 78 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.67 2iicA1 VAL 79 H 0.02 0.64 -0.25 -0.55 8.24 8.10 2iicA1 VAL 79 HA 0.01 0.02 0.37 -0.75 4.13 3.77 2iicA1 VAL 79 HB 0.00 0.13 0.02 -0.04 2.12 2.23 2iicA1 VAL 79 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2iicA1 VAL 79 HG23 -0.02 0.05 -0.15 -0.04 0.95 0.78 2iicA1 ILE 80 H 0.02 0.52 -0.18 -0.55 8.25 8.06 2iicA1 ILE 80 HA 0.00 -0.02 0.34 -0.75 4.18 3.75 2iicA1 ILE 80 HB -0.02 0.10 0.11 -0.04 1.89 2.04 2iicA1 ILE 80 HG12 0.00 0.20 0.09 -0.04 1.49 1.75 2iicA1 ILE 80 HG13 -0.05 -0.03 -0.04 -0.04 1.21 1.04 2iicA1 ILE 80 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 2iicA1 ILE 80 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.82 2iicA1 LYS 81 H 0.08 0.54 -0.26 -0.55 8.42 8.23 2iicA1 LYS 81 HA 0.14 0.01 0.28 -0.75 4.32 3.99 2iicA1 LYS 81 HB2 0.10 0.26 0.22 -0.04 1.87 2.40 2iicA1 LYS 81 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 2iicA1 LYS 81 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 2iicA1 LYS 81 HG3 0.12 -0.02 -0.01 -0.04 1.46 1.51 2iicA1 LYS 81 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2iicA1 LYS 81 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2iicA1 LYS 81 HE2 0.03 0.01 -0.08 -0.04 2.99 2.90 2iicA1 LYS 81 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 2iicA1 LYS 82 H 0.03 0.51 -0.28 -0.55 8.42 8.12 2iicA1 LYS 82 HA 0.01 0.04 0.47 -0.75 4.32 4.08 2iicA1 LYS 82 HB2 0.01 0.03 0.09 -0.04 1.87 1.97 2iicA1 LYS 82 HB3 0.00 0.08 0.12 -0.04 1.79 1.96 2iicA1 LYS 82 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.19 2iicA1 LYS 82 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 2iicA1 LYS 82 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2iicA1 LYS 82 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 2iicA1 LYS 82 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.84 2iicA1 LYS 82 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2iicA1 ALA 83 H -0.01 0.58 -0.23 -0.55 8.40 8.20 2iicA1 ALA 83 HA -0.04 -0.09 0.33 -0.75 4.34 3.79 2iicA1 ALA 83 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 2iicA1 MET 84 H -0.01 0.37 -0.64 -0.55 8.47 7.64 2iicA1 MET 84 HA -0.09 0.10 0.83 -0.75 4.52 4.61 2iicA1 MET 84 HB2 0.02 0.10 -0.04 -0.04 2.15 2.20 2iicA1 MET 84 HB3 -0.01 0.00 0.00 -0.04 2.03 1.98 2iicA1 MET 84 HG2 -0.14 -0.07 -0.22 -0.04 2.63 2.17 2iicA1 MET 84 HG3 -0.04 0.08 -0.20 -0.04 2.56 2.36 2iicA1 MET 84 HE3 -0.08 0.02 -0.19 -0.04 2.10 1.81 2iicA1 LYS 85 H -0.01 0.29 -0.14 -0.55 8.42 8.00 2iicA1 LYS 85 HA 0.00 0.01 0.31 -0.75 4.32 3.88 2iicA1 LYS 85 HB2 -0.01 0.03 0.19 -0.04 1.87 2.03 2iicA1 LYS 85 HB3 -0.00 -0.07 0.13 -0.04 1.79 1.80 2iicA1 LYS 85 HG2 0.01 0.14 0.18 -0.04 1.46 1.74 2iicA1 LYS 85 HG3 0.00 -0.08 0.09 -0.04 1.46 1.43 2iicA1 LYS 85 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2iicA1 LYS 85 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2iicA1 LYS 85 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2iicA1 LYS 85 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 2iicA1 ASN 86 H -0.01 0.00 0.01 -0.55 8.53 7.98 2iicA1 ASN 86 HA -0.00 0.05 0.42 -0.75 4.76 4.47 2iicA1 ASN 86 HB2 -0.01 -0.01 0.17 -0.04 2.88 3.00 2iicA1 ASN 86 HB3 -0.01 -0.40 0.24 -0.04 2.79 2.58 2iicA1 ASN 86 HD21 -0.00 0.00 0.02 -0.04 7.03 7.00 2iicA1 ASN 86 HD22 -0.00 -0.04 0.04 -0.04 7.74 7.69 2iicA1 VAL 87 H -0.01 -0.03 0.08 -0.55 8.24 7.73 2iicA1 VAL 87 HA -0.00 0.17 0.63 -0.75 4.13 4.18 2iicA1 VAL 87 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 2iicA1 VAL 87 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 2iicA1 VAL 87 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 2iicA1 ASN 88 H -0.03 0.08 0.11 -0.55 8.53 8.14 2iicA1 ASN 88 HA -0.15 0.53 0.75 -0.75 4.76 5.14 2iicA1 ASN 88 HB2 -0.38 -0.13 0.12 -0.04 2.88 2.45 2iicA1 ASN 88 HB3 -0.66 -0.06 -0.13 -0.04 2.79 1.90 2iicA1 ASN 88 HD21 -0.10 0.30 -0.13 -0.04 7.03 7.07 2iicA1 ASN 88 HD22 -0.15 -0.16 0.01 -0.04 7.74 7.40 2iicA1 ASP 89 H -0.13 0.85 0.26 -0.55 8.40 8.83 2iicA1 ASP 89 HA -0.03 0.03 0.51 -0.75 4.63 4.39 2iicA1 ASP 89 HB2 -0.04 0.16 0.13 -0.04 2.71 2.92 2iicA1 ASP 89 HB3 -0.07 -0.00 0.26 -0.04 2.70 2.85 2iicA1 PHE 90 H 0.09 0.45 0.14 -0.55 8.34 8.47 2iicA1 PHE 90 HA -0.29 0.10 0.26 -0.75 4.62 3.93 2iicA1 PHE 90 HB2 -0.21 -0.05 0.10 -0.04 3.15 2.95 2iicA1 PHE 90 HB3 -0.62 0.01 -0.05 -0.04 3.06 2.35 2iicA1 PHE 90 HD2 -0.20 0.09 0.01 -0.04 7.28 7.14 2iicA1 PHE 90 HE2 -0.08 0.05 -0.12 -0.04 7.38 7.20 2iicA1 PHE 90 HZ -0.09 0.10 -0.05 -0.04 7.32 7.24 2iicA1 ARG 91 H 0.00 0.07 -0.29 -0.55 8.46 7.69 2iicA1 ARG 91 HA 0.06 0.08 0.37 -0.75 4.34 4.09 2iicA1 ARG 91 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 2iicA1 ARG 91 HB3 0.05 0.09 -0.09 -0.04 1.80 1.81 2iicA1 ARG 91 HG2 0.06 0.05 -0.02 -0.04 1.67 1.72 2iicA1 ARG 91 HG3 0.03 -0.11 0.00 -0.04 1.67 1.56 2iicA1 ARG 91 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 2iicA1 ARG 91 HD3 0.02 0.08 -0.08 -0.04 3.22 3.19 2iicA1 ALA 92 H -0.01 0.12 -0.20 -0.55 8.40 7.76 2iicA1 ALA 92 HA 0.06 0.06 0.36 -0.75 4.34 4.06 2iicA1 ALA 92 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2iicA1 ILE 93 H -0.08 0.48 -0.15 -0.55 8.25 7.94 2iicA1 ILE 93 HA 0.01 0.08 0.35 -0.75 4.18 3.86 2iicA1 ILE 93 HB -0.18 -0.03 -0.01 -0.04 1.89 1.63 2iicA1 ILE 93 HG12 -0.13 0.03 -0.12 -0.04 1.49 1.23 2iicA1 ILE 93 HG13 -0.21 0.10 -0.14 -0.04 1.21 0.92 2iicA1 ILE 93 HG23 -0.10 0.00 -0.18 -0.04 0.93 0.62 2iicA1 ILE 93 HD13 -0.53 0.00 -0.24 -0.04 0.88 0.07 2iicA1 HIS 94 H 0.06 0.62 -0.12 -0.55 8.41 8.42 2iicA1 HIS 94 HA 0.06 0.01 0.26 -0.75 4.63 4.20 2iicA1 HIS 94 HB2 0.09 0.13 0.17 -0.04 3.26 3.62 2iicA1 HIS 94 HB3 0.08 -0.05 -0.07 -0.04 3.20 3.12 2iicA1 HIS 94 HD2 0.11 -0.03 -0.09 -0.04 6.97 6.91 2iicA1 HIS 94 HE1 -0.00 -0.10 -0.02 -0.04 7.75 7.58 2iicA1 ASP 95 H 0.19 0.53 -0.25 -0.55 8.40 8.32 2iicA1 ASP 95 HA 0.22 -0.04 0.25 -0.75 4.63 4.30 2iicA1 ASP 95 HB2 0.16 0.12 0.05 -0.04 2.71 3.00 2iicA1 ASP 95 HB3 0.34 -0.02 -0.13 -0.04 2.70 2.84 2iicA1 VAL 96 H 0.13 0.40 -0.31 -0.55 8.24 7.91 2iicA1 VAL 96 HA 0.14 0.03 0.40 -0.75 4.13 3.94 2iicA1 VAL 96 HB 0.07 0.10 0.12 -0.04 2.12 2.36 2iicA1 VAL 96 HG13 0.03 0.00 -0.16 -0.04 0.97 0.81 2iicA1 VAL 96 HG23 0.02 0.00 0.02 -0.04 0.95 0.95 2iicA1 VAL 97 H 0.11 0.52 -0.12 -0.55 8.24 8.20 2iicA1 VAL 97 HA 0.04 0.19 0.93 -0.75 4.13 4.54 2iicA1 VAL 97 HB 0.06 -0.01 0.01 -0.04 2.12 2.13 2iicA1 VAL 97 HG13 0.15 0.05 -0.14 -0.04 0.97 0.99 2iicA1 VAL 97 HG23 0.13 0.02 -0.21 -0.04 0.95 0.84 2iicA1 LEU 98 H 0.04 0.55 -0.09 -0.55 8.37 8.33 2iicA1 LEU 98 HA -0.15 0.19 0.84 -0.75 4.35 4.47 2iicA1 LEU 98 HB2 -0.01 0.10 -0.04 -0.04 1.64 1.64 2iicA1 LEU 98 HB3 -0.11 -0.10 -0.11 -0.04 1.64 1.28 2iicA1 LEU 98 HG -0.06 0.01 -0.08 -0.04 1.64 1.47 2iicA1 LEU 98 HD13 -0.23 -0.07 -0.04 -0.04 0.93 0.55 2iicA1 LEU 98 HD23 -0.12 0.01 -0.06 -0.04 0.89 0.68 2iicA1 ILE 99 H 0.02 0.34 -0.16 -0.55 8.25 7.90 2iicA1 ILE 99 HA -0.18 0.08 0.70 -0.75 4.18 4.02 2iicA1 ILE 99 HB 0.07 0.15 0.20 -0.04 1.89 2.26 2iicA1 ILE 99 HG12 -0.01 -0.04 -0.21 -0.04 1.49 1.19 2iicA1 ILE 99 HG13 0.04 0.08 -0.00 -0.04 1.21 1.29 2iicA1 ILE 99 HG23 -0.42 -0.03 0.03 -0.04 0.93 0.46 2iicA1 ILE 99 HD13 -0.23 -0.02 -0.13 -0.04 0.88 0.45 2iicA1 ALA 100 H -0.45 0.48 -0.43 -0.55 8.40 7.44 2iicA1 ALA 100 HA 0.17 0.03 0.68 -0.75 4.34 4.47 2iicA1 ALA 100 HB3 0.03 0.06 -0.17 -0.04 1.41 1.29 2iicA1 THR 101 H 0.13 0.06 0.19 -0.55 8.28 8.11 2iicA1 THR 101 HA 0.13 0.27 0.70 -0.75 4.39 4.73 2iicA1 THR 101 HB 0.08 0.06 0.20 -0.04 4.32 4.62 2iicA1 THR 101 HG23 0.14 0.04 0.07 -0.04 1.22 1.42 2iicA1 PRO 102 HA 0.01 0.19 0.43 -0.51 4.44 4.56 2iicA1 PRO 102 HB2 0.02 -0.03 0.09 -0.04 2.28 2.32 2iicA1 PRO 102 HB3 0.01 0.10 0.11 -0.04 2.02 2.21 2iicA1 PRO 102 HG2 0.03 0.05 0.15 -0.04 2.03 2.21 2iicA1 PRO 102 HG3 0.02 0.14 0.17 -0.04 2.03 2.32 2iicA1 PRO 102 HD2 0.05 0.05 0.27 -0.04 3.68 4.01 2iicA1 PRO 102 HD3 0.07 0.23 0.31 -0.04 3.65 4.22 2iicA1 ASP 103 H 0.03 0.08 -0.28 -0.55 8.40 7.68 2iicA1 ASP 103 HA 0.02 0.13 0.49 -0.75 4.63 4.51 2iicA1 ASP 103 HB2 0.02 0.03 0.09 -0.04 2.71 2.82 2iicA1 ASP 103 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 2iicA1 GLU 104 H 0.04 0.06 -0.16 -0.55 8.60 8.00 2iicA1 GLU 104 HA 0.03 0.00 0.41 -0.75 4.29 3.98 2iicA1 GLU 104 HB2 0.06 0.13 0.18 -0.04 2.09 2.42 2iicA1 GLU 104 HB3 0.07 0.07 0.10 -0.04 1.99 2.19 2iicA1 GLU 104 HG2 0.06 -0.00 0.10 -0.04 2.34 2.45 2iicA1 GLU 104 HG3 0.08 -0.14 0.23 -0.04 2.34 2.46 2iicA1 ARG 105 H 0.02 0.55 -0.11 -0.55 8.46 8.36 2iicA1 ARG 105 HA -0.01 0.05 0.37 -0.75 4.34 4.00 2iicA1 ARG 105 HB2 -0.03 -0.02 0.05 -0.04 1.90 1.86 2iicA1 ARG 105 HB3 -0.01 0.10 0.05 -0.04 1.80 1.90 2iicA1 ARG 105 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 2iicA1 ARG 105 HG3 -0.01 0.00 -0.00 -0.04 1.67 1.62 2iicA1 ARG 105 HD2 -0.01 -0.12 0.01 -0.04 3.22 3.06 2iicA1 ARG 105 HD3 -0.02 0.21 0.10 -0.04 3.22 3.47 2iicA1 LEU 106 H 0.00 0.32 -0.48 -0.55 8.37 7.66 2iicA1 LEU 106 HA -0.01 0.02 0.43 -0.75 4.35 4.04 2iicA1 LEU 106 HB2 0.01 0.26 0.30 -0.04 1.64 2.17 2iicA1 LEU 106 HB3 0.01 -0.02 0.08 -0.04 1.64 1.66 2iicA1 LEU 106 HG 0.00 -0.04 0.02 -0.04 1.64 1.58 2iicA1 LEU 106 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 2iicA1 LEU 106 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2iicA1 LYS 107 H 0.01 0.72 0.08 -0.55 8.42 8.68 2iicA1 LYS 107 HA 0.01 0.01 0.42 -0.75 4.32 4.00 2iicA1 LYS 107 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 2iicA1 LYS 107 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 2iicA1 LYS 107 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 2iicA1 LYS 107 HG3 0.02 0.17 0.06 -0.04 1.46 1.66 2iicA1 LYS 107 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 2iicA1 LYS 107 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 2iicA1 LYS 107 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 2iicA1 LYS 107 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2iicA1 LEU 108 H 0.00 0.45 -0.53 -0.55 8.37 7.75 2iicA1 LEU 108 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 2iicA1 LEU 108 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 2iicA1 LEU 108 HB3 -0.03 0.22 0.20 -0.04 1.64 1.98 2iicA1 LEU 108 HG -0.08 -0.07 -0.27 -0.04 1.64 1.18 2iicA1 LEU 108 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2iicA1 LEU 108 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.71 2iicA1 ALA 109 H -0.03 0.78 0.14 -0.55 8.40 8.74 2iicA1 ALA 109 HA -0.03 -0.10 0.42 -0.75 4.34 3.88 2iicA1 ALA 109 HB3 -0.04 0.03 0.16 -0.04 1.41 1.53 2iicA1 GLN 110 H 0.01 0.41 -0.57 -0.55 8.47 7.77 2iicA1 GLN 110 HA 0.02 0.02 0.47 -0.75 4.36 4.11 2iicA1 GLN 110 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 2iicA1 GLN 110 HB3 0.02 0.14 0.15 -0.04 2.02 2.28 2iicA1 GLN 110 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 2iicA1 GLN 110 HG3 0.01 -0.01 -0.11 -0.04 2.39 2.24 2iicA1 GLN 110 HE21 0.00 0.01 -0.02 -0.04 6.97 6.91 2iicA1 GLN 110 HE22 0.00 0.00 -0.06 -0.04 7.69 7.60 2iicA1 ALA 111 H 0.03 0.71 0.14 -0.55 8.40 8.74 2iicA1 ALA 111 HA 0.03 0.00 0.35 -0.75 4.34 3.97 2iicA1 ALA 111 HB3 0.04 -0.01 0.06 -0.04 1.41 1.47 2iicA1 TYR 112 H 0.14 0.68 -0.34 -0.55 8.29 8.22 2iicA1 TYR 112 HA -0.01 0.03 0.46 -0.75 4.56 4.28 2iicA1 TYR 112 HB2 -0.04 0.06 0.01 -0.04 3.06 3.05 2iicA1 TYR 112 HB3 -0.05 0.03 0.13 -0.04 2.98 3.05 2iicA1 TYR 112 HD2 -0.04 -0.04 -0.10 -0.04 7.15 6.93 2iicA1 TYR 112 HE2 -0.02 0.01 -0.22 -0.04 6.85 6.58 2iicA1 LYS 113 H 0.09 0.48 0.03 -0.55 8.42 8.47 2iicA1 LYS 113 HA -0.08 0.40 0.24 -0.75 4.32 4.12 2iicA1 LYS 113 HB2 0.02 -0.06 0.21 -0.04 1.87 2.00 2iicA1 LYS 113 HB3 0.01 0.14 0.19 -0.04 1.79 2.08 2iicA1 LYS 113 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.27 2iicA1 LYS 113 HG3 -0.02 0.12 -0.06 -0.04 1.46 1.46 2iicA1 LYS 113 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2iicA1 LYS 113 HD3 -0.00 -0.11 -0.00 -0.04 1.68 1.52 2iicA1 LYS 113 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 2iicA1 LYS 113 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2iicA1 GLU 114 H -0.02 0.28 -0.72 -0.55 8.60 7.60 2iicA1 GLU 114 HA -0.04 0.19 0.89 -0.75 4.29 4.58 2iicA1 GLU 114 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.11 2iicA1 GLU 114 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 2iicA1 GLU 114 HG2 0.01 0.25 0.05 -0.04 2.34 2.61 2iicA1 GLU 114 HG3 -0.00 0.12 -0.16 -0.04 2.34 2.26 2iicA1 LYS 115 H -0.10 0.46 -0.06 -0.55 8.42 8.16 2iicA1 LYS 115 HA -0.04 0.15 0.94 -0.75 4.32 4.62 2iicA1 LYS 115 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.91 2iicA1 LYS 115 HB3 -0.04 0.03 0.22 -0.04 1.79 1.96 2iicA1 LYS 115 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 2iicA1 LYS 115 HG3 -0.03 0.00 -0.20 -0.04 1.46 1.18 2iicA1 LYS 115 HD2 -0.01 0.03 0.15 -0.04 1.69 1.81 2iicA1 LYS 115 HD3 0.01 -0.02 0.06 -0.04 1.68 1.68 2iicA1 LYS 115 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2iicA1 LYS 115 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2iicA1 THR 116 H -0.25 0.47 0.22 -0.55 8.28 8.17 2iicA1 THR 116 HA -0.14 0.20 0.89 -0.75 4.39 4.58 2iicA1 THR 116 HB -0.29 -0.04 0.06 -0.04 4.32 4.02 2iicA1 THR 116 HG23 -0.34 0.00 -0.08 -0.04 1.22 0.76 2iicA1 GLY 117 H -0.17 0.13 -0.15 -0.55 8.43 7.69 2iicA1 GLY 117 HA2 -0.07 0.13 0.41 -0.51 4.01 3.97 2iicA1 GLY 117 HA3 -0.08 0.11 0.73 -0.51 4.01 4.26 2iicA1 ASN 118 H -0.17 0.13 -0.52 -0.55 8.53 7.42 2iicA1 ASN 118 HA -0.04 0.11 0.54 -0.75 4.76 4.61 2iicA1 ASN 118 HB2 0.00 0.02 -0.08 -0.04 2.88 2.78 2iicA1 ASN 118 HB3 -0.02 0.00 0.05 -0.04 2.79 2.78 2iicA1 ASN 118 HD21 -0.10 0.05 -0.07 -0.04 7.03 6.88 2iicA1 ASN 118 HD22 0.01 -0.03 -0.14 -0.04 7.74 7.53 2iicA1 ASP 119 H 0.01 0.11 0.16 -0.55 8.40 8.12 2iicA1 ASP 119 HA 0.05 0.20 0.71 -0.75 4.63 4.84 2iicA1 ASP 119 HB2 0.00 0.12 0.12 -0.04 2.71 2.90 2iicA1 ASP 119 HB3 0.00 -0.06 0.14 -0.04 2.70 2.74 2iicA1 LEU 120 H 0.10 0.26 0.19 -0.55 8.37 8.38 2iicA1 LEU 120 HA -0.05 0.10 0.31 -0.75 4.35 3.95 2iicA1 LEU 120 HB2 -0.12 0.01 0.22 -0.04 1.64 1.71 2iicA1 LEU 120 HB3 -0.43 0.07 -0.03 -0.04 1.64 1.21 2iicA1 LEU 120 HG -1.17 0.01 -0.03 -0.04 1.64 0.40 2iicA1 LEU 120 HD13 -0.33 0.02 -0.16 -0.04 0.93 0.42 2iicA1 LEU 120 HD23 -0.95 0.00 -0.08 -0.04 0.89 -0.18 2iicA1 LEU 121 H -0.17 0.13 -0.05 -0.55 8.37 7.73 2iicA1 LEU 121 HA -0.39 0.12 0.31 -0.75 4.35 3.63 2iicA1 LEU 121 HB2 -0.13 0.02 0.10 -0.04 1.64 1.59 2iicA1 LEU 121 HB3 -0.08 -0.01 -0.07 -0.04 1.64 1.44 2iicA1 LEU 121 HG -0.13 0.07 -0.01 -0.04 1.64 1.54 2iicA1 LEU 121 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.84 2iicA1 LEU 121 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2iicA1 GLN 122 H -0.05 0.16 -0.54 -0.55 8.47 7.49 2iicA1 GLN 122 HA -0.01 0.10 0.50 -0.75 4.36 4.20 2iicA1 GLN 122 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 2iicA1 GLN 122 HB3 0.02 0.11 0.11 -0.04 2.02 2.22 2iicA1 GLN 122 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 2iicA1 GLN 122 HG3 0.02 0.01 -0.19 -0.04 2.39 2.19 2iicA1 GLN 122 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 2iicA1 GLN 122 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 2iicA1 ASP 123 H 0.05 0.41 -0.02 -0.55 8.40 8.29 2iicA1 ASP 123 HA 0.09 -0.00 0.36 -0.75 4.63 4.32 2iicA1 ASP 123 HB2 0.15 0.13 0.06 -0.04 2.71 3.00 2iicA1 ASP 123 HB3 0.19 0.01 -0.04 -0.04 2.70 2.82 2iicA1 PHE 124 H 0.08 0.32 -0.52 -0.55 8.34 7.68 2iicA1 PHE 124 HA -0.07 0.02 0.34 -0.75 4.62 4.15 2iicA1 PHE 124 HB2 -0.31 0.13 0.01 -0.04 3.15 2.94 2iicA1 PHE 124 HB3 -0.65 -0.01 -0.16 -0.04 3.06 2.21 2iicA1 PHE 124 HD2 -0.16 -0.03 -0.27 -0.04 7.28 6.78 2iicA1 PHE 124 HE2 -0.11 0.13 -0.10 -0.04 7.38 7.25 2iicA1 PHE 124 HZ -0.10 -0.02 -0.12 -0.04 7.32 7.03 2iicA1 VAL 125 H 0.02 0.29 -0.20 -0.55 8.24 7.81 2iicA1 VAL 125 HA 0.18 0.03 0.32 -0.75 4.13 3.91 2iicA1 VAL 125 HB 0.04 0.06 0.13 -0.04 2.12 2.30 2iicA1 VAL 125 HG13 0.07 -0.03 -0.05 -0.04 0.97 0.92 2iicA1 VAL 125 HG23 0.00 0.07 0.12 -0.04 0.95 1.09 2iicA1 ASP 126 H 0.06 0.44 -0.19 -0.55 8.40 8.16 2iicA1 ASP 126 HA 0.05 -0.01 0.35 -0.75 4.63 4.26 2iicA1 ASP 126 HB2 0.06 -0.00 0.17 -0.04 2.71 2.90 2iicA1 ASP 126 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 2iicA1 GLN 127 H 0.06 0.40 0.06 -0.55 8.47 8.45 2iicA1 GLN 127 HA 0.02 0.01 0.38 -0.75 4.36 4.02 2iicA1 GLN 127 HB2 0.01 -0.01 0.00 -0.04 2.15 2.12 2iicA1 GLN 127 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2iicA1 GLN 127 HG2 0.07 0.09 0.18 -0.04 2.40 2.70 2iicA1 GLN 127 HG3 0.06 -0.06 0.00 -0.04 2.39 2.36 2iicA1 GLN 127 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 2iicA1 GLN 127 HE22 0.03 0.06 -0.01 -0.04 7.69 7.73 2iicA1 ILE 128 H 0.07 0.57 -0.34 -0.55 8.25 8.00 2iicA1 ILE 128 HA 0.02 0.20 1.19 -0.75 4.18 4.84 2iicA1 ILE 128 HB 0.15 0.13 0.15 -0.04 1.89 2.28 2iicA1 ILE 128 HG12 -0.27 -0.02 -0.15 -0.04 1.49 1.01 2iicA1 ILE 128 HG13 -0.17 -0.01 -0.24 -0.04 1.21 0.75 2iicA1 ILE 128 HG23 0.07 -0.05 -0.11 -0.04 0.93 0.79 2iicA1 ILE 128 HD13 -0.76 -0.04 -0.11 -0.04 0.88 -0.07 2iicA1 PRO 129 HA 0.00 0.09 0.42 -0.51 4.44 4.45 2iicA1 PRO 129 HB2 0.02 -0.13 0.06 -0.04 2.28 2.18 2iicA1 PRO 129 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2iicA1 PRO 129 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 2iicA1 PRO 129 HG3 0.03 0.15 0.03 -0.04 2.03 2.19 2iicA1 PRO 129 HD2 0.05 -0.03 0.25 -0.04 3.68 3.91 2iicA1 PRO 129 HD3 0.03 0.43 -0.36 -0.04 3.65 3.72 2iicA1 LEU 130 H -0.10 0.17 0.11 -0.55 8.37 8.01 2iicA1 LEU 130 HA -0.40 0.07 0.66 -0.75 4.35 3.92 2iicA1 LEU 130 HB2 -0.23 0.01 0.19 -0.04 1.64 1.57 2iicA1 LEU 130 HB3 -0.90 -0.06 0.05 -0.04 1.64 0.69 2iicA1 LEU 130 HG -0.46 0.16 -0.02 -0.04 1.64 1.27 2iicA1 LEU 130 HD13 -0.30 -0.02 -0.01 -0.04 0.93 0.56 2iicA1 LEU 130 HD23 -1.46 -0.02 -0.23 -0.04 0.89 -0.87 2iicA1 THR 131 H -0.07 0.27 0.05 -0.55 8.28 7.98 2iicA1 THR 131 HA 0.09 0.25 0.87 -0.75 4.39 4.83 2iicA1 THR 131 HB 0.03 -0.02 -0.06 -0.04 4.32 4.22 2iicA1 THR 131 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 2iicA1 SER 132 H -0.03 0.05 0.15 -0.55 8.46 8.08 2iicA1 SER 132 HA 0.06 0.34 0.88 -0.75 4.49 5.02 2iicA1 SER 132 HB2 -0.17 -0.15 0.19 -0.04 3.95 3.78 2iicA1 SER 132 HB3 -0.08 0.16 0.06 -0.04 3.93 4.03 2iicA1 ALA 133 H -0.39 0.26 0.17 -0.55 8.40 7.89 2iicA1 ALA 133 HA 0.04 0.09 0.35 -0.75 4.34 4.06 2iicA1 ALA 133 HB3 -0.24 0.05 0.07 -0.04 1.41 1.25 2iicA1 ALA 134 H -0.16 0.02 -0.18 -0.55 8.40 7.53 2iicA1 ALA 134 HA 0.10 0.13 0.29 -0.75 4.34 4.10 2iicA1 ALA 134 HB3 -0.58 -0.00 -0.04 -0.04 1.41 0.74 2iicA1 SER 135 H -0.11 0.03 -0.33 -0.55 8.46 7.50 2iicA1 SER 135 HA 0.32 0.16 0.58 -0.75 4.49 4.80 2iicA1 SER 135 HB2 -0.27 0.09 -0.07 -0.04 3.95 3.66 2iicA1 SER 135 HB3 0.09 0.16 0.05 -0.04 3.93 4.19 2iicA1 TYR 136 H 0.13 0.43 -0.16 -0.55 8.29 8.14 2iicA1 TYR 136 HA -0.07 0.08 0.44 -0.75 4.56 4.25 2iicA1 TYR 136 HB2 -0.00 0.03 0.00 -0.04 3.06 3.05 2iicA1 TYR 136 HB3 0.01 -0.01 -0.07 -0.04 2.98 2.86 2iicA1 TYR 136 HD2 0.01 0.13 -0.14 -0.04 7.15 7.11 2iicA1 TYR 136 HE2 0.02 0.11 -0.17 -0.04 6.85 6.76 2iicA1 LEU 137 H 0.11 0.39 -0.39 -0.55 8.37 7.93 2iicA1 LEU 137 HA 0.04 0.03 0.33 -0.75 4.35 3.99 2iicA1 LEU 137 HB2 0.03 0.10 0.06 -0.04 1.64 1.79 2iicA1 LEU 137 HB3 -0.21 0.02 -0.13 -0.04 1.64 1.28 2iicA1 LEU 137 HG -0.06 -0.04 -0.07 -0.04 1.64 1.44 2iicA1 LEU 137 HD13 -0.24 -0.04 -0.32 -0.04 0.93 0.28 2iicA1 LEU 137 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 2iicA1 CYS 138 H 0.20 0.22 -0.34 -0.55 8.50 8.04 2iicA1 CYS 138 HA 0.16 0.04 0.20 -0.75 4.58 4.23 2iicA1 CYS 138 HB2 0.09 0.13 0.07 -0.04 2.97 3.22 2iicA1 CYS 138 HB3 -0.49 0.01 -0.11 -0.04 2.97 2.33 2iicA1 HIS 139 H 0.29 0.30 -0.37 -0.55 8.41 8.09 2iicA1 HIS 139 HA 0.28 0.10 0.47 -0.75 4.63 4.72 2iicA1 HIS 139 HB2 0.03 -0.04 0.14 -0.04 3.26 3.35 2iicA1 HIS 139 HB3 0.08 -0.03 -0.05 -0.04 3.20 3.15 2iicA1 HIS 139 HD2 -0.06 -0.13 -0.13 -0.04 6.97 6.62 2iicA1 HIS 139 HE1 0.00 0.03 -0.13 -0.04 7.75 7.60 2iicA1 LEU 140 H 0.21 0.45 0.06 -0.55 8.37 8.54 2iicA1 LEU 140 HA 0.12 -0.06 0.31 -0.75 4.35 3.96 2iicA1 LEU 140 HB2 0.10 0.12 -0.00 -0.04 1.64 1.82 2iicA1 LEU 140 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.60 2iicA1 LEU 140 HG 0.21 0.07 0.04 -0.04 1.64 1.92 2iicA1 LEU 140 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 2iicA1 LEU 140 HD23 0.16 -0.02 0.00 -0.04 0.89 0.99 2iicA1 ALA 141 H 0.11 0.38 -0.68 -0.55 8.40 7.66 2iicA1 ALA 141 HA 0.01 0.00 0.37 -0.75 4.34 3.96 2iicA1 ALA 141 HB3 0.04 0.07 0.00 -0.04 1.41 1.48 2iicA1 ILE 142 H 0.08 0.81 -0.30 -0.55 8.25 8.29 2iicA1 ILE 142 HA -0.01 0.17 0.90 -0.75 4.18 4.48 2iicA1 ILE 142 HB -0.05 0.03 0.06 -0.04 1.89 1.88 2iicA1 ILE 142 HG12 0.12 0.22 -0.09 -0.04 1.49 1.71 2iicA1 ILE 142 HG13 -0.15 -0.11 -0.06 -0.04 1.21 0.84 2iicA1 ILE 142 HG23 -0.14 -0.05 0.08 -0.04 0.93 0.78 2iicA1 ILE 142 HD13 -0.01 0.06 -0.28 -0.04 0.88 0.61 2iicA1 ARG 143 H 0.04 0.32 -0.10 -0.55 8.46 8.17 2iicA1 ARG 143 HA 0.01 0.18 1.03 -0.75 4.34 4.81 2iicA1 ARG 143 HB2 0.07 -0.06 -0.02 -0.04 1.90 1.85 2iicA1 ARG 143 HB3 0.04 -0.05 -0.06 -0.04 1.80 1.70 2iicA1 ARG 143 HG2 0.02 0.01 -0.11 -0.04 1.67 1.55 2iicA1 ARG 143 HG3 0.04 0.05 -0.40 -0.04 1.67 1.31 2iicA1 ARG 143 HD2 0.06 0.00 -0.12 -0.04 3.22 3.12 2iicA1 ARG 143 HD3 0.12 -0.06 -0.20 -0.04 3.22 3.04 2iicA1 GLU 144 H 0.04 0.40 0.22 -0.55 8.60 8.70 2iicA1 GLU 144 HA 0.02 0.12 0.76 -0.75 4.29 4.45 2iicA1 GLU 144 HB2 0.02 0.02 -0.13 -0.04 2.09 1.96 2iicA1 GLU 144 HB3 0.03 0.00 0.09 -0.04 1.99 2.06 2iicA1 GLU 144 HG2 0.05 -0.08 0.13 -0.04 2.34 2.41 2iicA1 GLU 144 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 2iicA1 ASN 145 H 0.02 0.24 0.16 -0.55 8.53 8.39 2iicA1 ASN 145 HA 0.01 0.18 0.76 -0.75 4.76 4.95 2iicA1 ASN 145 HB2 0.01 0.05 -0.08 -0.04 2.88 2.83 2iicA1 ASN 145 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 2iicA1 ASN 145 HD21 0.01 0.03 -0.10 -0.04 7.03 6.93 2iicA1 ASN 145 HD22 0.01 0.03 -0.20 -0.04 7.74 7.54 2iicA1 ARG 146 H 0.01 0.14 0.12 -0.55 8.46 8.18 2iicA1 ARG 146 HA 0.02 -0.04 0.28 -0.75 4.34 3.84 2iicA1 ARG 146 HB2 0.02 -0.11 0.11 -0.04 1.90 1.88 2iicA1 ARG 146 HB3 0.02 0.06 -0.31 -0.04 1.80 1.53 2iicA1 ARG 146 HG2 -0.00 0.39 0.28 -0.04 1.67 2.29 2iicA1 ARG 146 HG3 0.01 -0.10 0.20 -0.04 1.67 1.73 2iicA1 ARG 146 HD2 0.04 0.07 0.14 -0.04 3.22 3.43 2iicA1 ARG 146 HD3 0.04 -0.14 0.14 -0.04 3.22 3.22 2iicA1 THR 147 H 0.02 0.36 -0.03 -0.55 8.28 8.08 2iicA1 THR 147 HA 0.02 0.09 0.64 -0.75 4.39 4.38 2iicA1 THR 147 HB 0.02 0.00 0.04 -0.04 4.32 4.34 2iicA1 THR 147 HG23 0.02 0.06 -0.38 -0.04 1.22 0.87 2iicA1 PRO 148 HA 0.03 -0.11 0.58 -0.51 4.44 4.43 2iicA1 PRO 148 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 2iicA1 PRO 148 HB3 0.02 -0.05 0.15 -0.04 2.02 2.10 2iicA1 PRO 148 HG2 0.02 0.10 0.10 -0.04 2.03 2.21 2iicA1 PRO 148 HG3 0.01 0.05 0.09 -0.04 2.03 2.15 2iicA1 PRO 148 HD2 0.02 0.18 0.23 -0.04 3.68 4.06 2iicA1 PRO 148 HD3 0.02 0.08 0.16 -0.04 3.65 3.86 2iicA1 ARG 149 H 0.03 -0.10 0.28 -0.55 8.46 8.11 2iicA1 ARG 149 HA 0.02 0.29 0.82 -0.75 4.34 4.72 2iicA1 ARG 149 HB2 0.03 -0.14 0.10 -0.04 1.90 1.84 2iicA1 ARG 149 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 2iicA1 ARG 149 HG2 0.03 0.06 -0.01 -0.04 1.67 1.71 2iicA1 ARG 149 HG3 0.03 0.14 -0.01 -0.04 1.67 1.80 2iicA1 ARG 149 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 2iicA1 ARG 149 HD3 0.03 0.08 -0.01 -0.04 3.22 3.28 2iicA1 GLY 150 H 0.02 -0.10 0.15 -0.55 8.43 7.95 2iicA1 GLY 150 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2iicA1 GLY 150 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 2iicA1 SER 151 H 0.02 0.01 -0.13 -0.55 8.46 7.81 2iicA1 SER 151 HA 0.01 0.16 0.57 -0.75 4.49 4.48 2iicA1 SER 151 HB2 0.02 -0.06 0.14 -0.04 3.95 4.00 2iicA1 SER 151 HB3 0.01 0.28 -0.18 -0.04 3.93 4.01 2iicA1 VAL 152 H 0.01 0.20 0.05 -0.55 8.24 7.95 2iicA1 VAL 152 HA 0.01 0.08 0.41 -0.75 4.13 3.87 2iicA1 VAL 152 HB -0.00 0.00 0.16 -0.04 2.12 2.24 2iicA1 VAL 152 HG13 -0.01 0.03 -0.26 -0.04 0.97 0.70 2iicA1 VAL 152 HG23 -0.00 0.02 0.13 -0.04 0.95 1.05 2iicA1 ALA 153 H 0.00 0.14 -0.04 -0.55 8.40 7.96 2iicA1 ALA 153 HA 0.01 0.10 0.36 -0.75 4.34 4.06 2iicA1 ALA 153 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2iicA1 SER 154 H 0.01 0.00 -0.50 -0.55 8.46 7.43 2iicA1 SER 154 HA 0.02 0.09 0.42 -0.75 4.49 4.27 2iicA1 SER 154 HB2 0.01 -0.03 0.07 -0.04 3.95 3.97 2iicA1 SER 154 HB3 0.02 0.14 0.15 -0.04 3.93 4.20 2iicA1 ASP 155 H 0.03 0.62 0.04 -0.55 8.40 8.54 2iicA1 ASP 155 HA 0.05 0.06 0.52 -0.75 4.63 4.50 2iicA1 ASP 155 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 2iicA1 ASP 155 HB3 0.05 0.01 0.02 -0.04 2.70 2.74 2iicA1 ALA 156 H 0.04 0.52 -0.13 -0.55 8.40 8.28 2iicA1 ALA 156 HA 0.13 0.02 0.42 -0.75 4.34 4.15 2iicA1 ALA 156 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 2iicA1 GLU 157 H 0.05 0.29 -0.58 -0.55 8.60 7.82 2iicA1 GLU 157 HA 0.01 0.13 0.59 -0.75 4.29 4.27 2iicA1 GLU 157 HB2 0.03 0.20 0.12 -0.04 2.09 2.41 2iicA1 GLU 157 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 2iicA1 GLU 157 HG2 0.01 0.17 0.05 -0.04 2.34 2.53 2iicA1 GLU 157 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 2iicA1 VAL 158 H 0.07 0.19 -0.20 -0.55 8.24 7.75 2iicA1 VAL 158 HA 0.10 0.02 0.27 -0.75 4.13 3.76 2iicA1 VAL 158 HB 0.07 0.14 0.07 -0.04 2.12 2.36 2iicA1 VAL 158 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2iicA1 VAL 158 HG23 0.05 0.03 0.12 -0.04 0.95 1.11 2iicA1 LEU 159 H 0.15 0.27 -0.55 -0.55 8.37 7.69 2iicA1 LEU 159 HA 0.14 0.07 0.58 -0.75 4.35 4.38 2iicA1 LEU 159 HB2 0.45 0.09 0.03 -0.04 1.64 2.16 2iicA1 LEU 159 HB3 0.24 -0.03 -0.08 -0.04 1.64 1.73 2iicA1 LEU 159 HG 0.10 0.12 -0.08 -0.04 1.64 1.73 2iicA1 LEU 159 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2iicA1 LEU 159 HD23 0.05 0.00 -0.12 -0.04 0.89 0.79 2iicA1 LYS 160 H 0.15 0.44 -0.14 -0.55 8.42 8.31 2iicA1 LYS 160 HA 0.01 0.04 0.58 -0.75 4.32 4.19 2iicA1 LYS 160 HB2 -0.66 -0.00 0.15 -0.04 1.87 1.32 2iicA1 LYS 160 HB3 -0.14 0.08 0.30 -0.04 1.79 1.98 2iicA1 LYS 160 HG2 -0.11 -0.04 -0.07 -0.04 1.46 1.20 2iicA1 LYS 160 HG3 -0.31 0.01 0.01 -0.04 1.46 1.13 2iicA1 LYS 160 HD2 -0.16 0.09 -0.12 -0.04 1.69 1.46 2iicA1 LYS 160 HD3 -0.22 -0.05 -0.03 -0.04 1.68 1.34 2iicA1 LYS 160 HE2 -0.09 0.00 0.01 -0.04 2.99 2.87 2iicA1 LYS 160 HE3 -0.08 0.01 0.14 -0.04 2.99 3.01 2iicA1 HIS 161 H 0.14 0.15 -0.15 -0.55 8.41 8.01 2iicA1 HIS 161 HA -0.00 -0.02 0.43 -0.75 4.63 4.28 2iicA1 HIS 161 HB2 -0.00 0.35 0.14 -0.04 3.26 3.70 2iicA1 HIS 161 HB3 0.02 0.07 -0.18 -0.04 3.20 3.06 2iicA1 HIS 161 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 2iicA1 HIS 161 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2iicA1 ASN 162 H 0.07 0.46 -0.06 -0.55 8.53 8.46 2iicA1 ASN 162 HA -0.11 0.08 0.61 -0.75 4.76 4.58 2iicA1 ASN 162 HB2 -0.01 0.48 0.28 -0.04 2.88 3.59 2iicA1 ASN 162 HB3 0.03 -0.02 0.03 -0.04 2.79 2.80 2iicA1 ASN 162 HD21 -0.15 -0.08 0.06 -0.04 7.03 6.82 2iicA1 ASN 162 HD22 -0.12 0.22 0.07 -0.04 7.74 7.87 2iicA1 LEU 163 H 0.12 0.01 0.00 -0.55 8.37 7.95 2iicA1 LEU 163 HA 0.12 0.24 0.89 -0.75 4.35 4.85 2iicA1 LEU 163 HB2 0.25 0.03 -0.04 -0.04 1.64 1.84 2iicA1 LEU 163 HB3 0.17 0.10 -0.02 -0.04 1.64 1.85 2iicA1 LEU 163 HG 0.14 -0.06 -0.08 -0.04 1.64 1.60 2iicA1 LEU 163 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.72 2iicA1 LEU 163 HD23 0.18 0.02 -0.12 -0.04 0.89 0.93 2iicA1 ILE 164 H 0.09 -0.32 -0.20 -0.55 8.25 7.28 2iicA1 ILE 164 HA 0.05 0.32 0.95 -0.75 4.18 4.74 2iicA1 ILE 164 HB 0.02 -0.18 -0.00 -0.04 1.89 1.69 2iicA1 ILE 164 HG12 0.07 0.15 -0.08 -0.04 1.49 1.59 2iicA1 ILE 164 HG13 0.13 -0.11 -0.49 -0.04 1.21 0.71 2iicA1 ILE 164 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.74 2iicA1 ILE 164 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.70 2iicA1 ASP 165 H 0.10 -0.16 0.05 -0.55 8.40 7.84 2iicA1 ASP 165 HA 0.04 0.17 0.59 -0.75 4.63 4.67 2iicA1 ASP 165 HB2 0.22 -0.08 0.19 -0.04 2.71 3.00 2iicA1 ASP 165 HB3 0.03 -0.00 0.02 -0.04 2.70 2.70 2iicA1 ALA 166 H 0.21 0.50 0.20 -0.55 8.40 8.77 2iicA1 ALA 166 HA 0.07 -0.08 0.27 -0.75 4.34 3.84 2iicA1 ALA 166 HB3 -0.12 -0.03 -0.06 -0.04 1.41 1.15 2iicA1 ASP 167 H -0.01 -0.01 0.10 -0.55 8.40 7.93 2iicA1 ASP 167 HA -0.02 0.18 0.50 -0.75 4.63 4.54 2iicA1 ASP 167 HB2 -0.03 -0.17 0.21 -0.04 2.71 2.68 2iicA1 ASP 167 HB3 -0.02 0.02 0.06 -0.04 2.70 2.71 2iicA1 GLU 168 H -0.06 0.03 0.05 -0.55 8.60 8.08 2iicA1 GLU 168 HA -0.09 0.29 0.83 -0.75 4.29 4.57 2iicA1 GLU 168 HB2 -0.07 0.01 0.02 -0.04 2.09 2.02 2iicA1 GLU 168 HB3 -0.09 -0.07 0.13 -0.04 1.99 1.92 2iicA1 GLU 168 HG2 -0.11 -0.05 -0.03 -0.04 2.34 2.12 2iicA1 GLU 168 HG3 -0.24 -0.01 -0.32 -0.04 2.34 1.72 2iicA1 PRO 169 HA -0.08 -0.02 0.50 -0.51 4.44 4.32 2iicA1 PRO 169 HB2 0.19 -0.20 0.06 -0.04 2.28 2.29 2iicA1 PRO 169 HB3 0.11 0.22 0.10 -0.04 2.02 2.40 2iicA1 PRO 169 HG2 -0.16 -0.02 0.07 -0.04 2.03 1.88 2iicA1 PRO 169 HG3 -0.03 0.24 -0.03 -0.04 2.03 2.18 2iicA1 PRO 169 HD2 -0.12 -0.05 0.20 -0.04 3.68 3.67 2iicA1 PRO 169 HD3 -0.10 0.47 0.20 -0.04 3.65 4.18 2iicA1 ASP 170 H -0.13 0.17 0.19 -0.55 8.40 8.09 2iicA1 ASP 170 HA -0.23 0.05 0.44 -0.75 4.63 4.14 2iicA1 ASP 170 HB2 -0.12 0.11 0.17 -0.04 2.71 2.83 2iicA1 ASP 170 HB3 -0.10 -0.00 0.21 -0.04 2.70 2.77 2iicA1 HIS 171 H -0.42 0.24 0.29 -0.55 8.41 7.99 2iicA1 HIS 171 HA 0.01 0.11 0.36 -0.75 4.63 4.35 2iicA1 HIS 171 HB2 -0.13 0.02 0.03 -0.04 3.26 3.14 2iicA1 HIS 171 HB3 0.02 -0.12 -0.09 -0.04 3.20 2.96 2iicA1 HIS 171 HD2 0.06 0.20 0.14 -0.04 6.97 7.32 2iicA1 HIS 171 HE1 -0.11 0.06 0.07 -0.04 7.75 7.74 2iicA1 GLU 172 H -0.42 0.18 -0.03 -0.55 8.60 7.79 2iicA1 GLU 172 HA -0.48 0.05 0.34 -0.75 4.29 3.45 2iicA1 GLU 172 HB2 -1.25 0.05 0.07 -0.04 2.09 0.91 2iicA1 GLU 172 HB3 -0.33 0.00 0.01 -0.04 1.99 1.63 2iicA1 GLU 172 HG2 -0.10 0.01 -0.12 -0.04 2.34 2.09 2iicA1 GLU 172 HG3 -0.10 -0.00 0.02 -0.04 2.34 2.23 2iicA1 ALA 173 H -0.14 0.02 -0.49 -0.55 8.40 7.24 2iicA1 ALA 173 HA -0.04 0.07 0.34 -0.75 4.34 3.95 2iicA1 ALA 173 HB3 -0.05 0.07 0.03 -0.04 1.41 1.42 2iicA1 VAL 174 H -0.01 0.49 -0.09 -0.55 8.24 8.08 2iicA1 VAL 174 HA 0.02 0.06 0.43 -0.75 4.13 3.88 2iicA1 VAL 174 HB 0.05 0.01 0.03 -0.04 2.12 2.17 2iicA1 VAL 174 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2iicA1 VAL 174 HG23 0.05 0.12 -0.04 -0.04 0.95 1.04 2iicA1 VAL 175 H -0.01 0.69 -0.08 -0.55 8.24 8.29 2iicA1 VAL 175 HA -0.03 0.03 0.37 -0.75 4.13 3.75 2iicA1 VAL 175 HB 0.03 0.04 0.02 -0.04 2.12 2.16 2iicA1 VAL 175 HG13 0.05 -0.01 -0.39 -0.04 0.97 0.58 2iicA1 VAL 175 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 2iicA1 ARG 176 H -0.00 0.51 -0.21 -0.55 8.46 8.21 2iicA1 ARG 176 HA 0.02 -0.02 0.37 -0.75 4.34 3.96 2iicA1 ARG 176 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 2iicA1 ARG 176 HB3 0.01 0.15 0.11 -0.04 1.80 2.02 2iicA1 ARG 176 HG2 0.02 0.04 -0.25 -0.04 1.67 1.44 2iicA1 ARG 176 HG3 0.03 -0.05 -0.00 -0.04 1.67 1.60 2iicA1 ARG 176 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2iicA1 ARG 176 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 2iicA1 LEU 177 H 0.02 0.35 -0.32 -0.55 8.37 7.87 2iicA1 LEU 177 HA 0.05 0.03 0.27 -0.75 4.35 3.94 2iicA1 LEU 177 HB2 0.04 0.12 0.08 -0.04 1.64 1.84 2iicA1 LEU 177 HB3 0.06 0.08 0.01 -0.04 1.64 1.75 2iicA1 LEU 177 HG 0.07 -0.05 0.00 -0.04 1.64 1.62 2iicA1 LEU 177 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2iicA1 LEU 177 HD23 0.13 -0.02 -0.25 -0.04 0.89 0.71 2iicA1 ILE 178 H 0.02 0.29 -0.43 -0.55 8.25 7.58 2iicA1 ILE 178 HA 0.01 0.03 0.45 -0.75 4.18 3.91 2iicA1 ILE 178 HB -0.05 0.05 0.06 -0.04 1.89 1.90 2iicA1 ILE 178 HG12 0.18 -0.06 -0.11 -0.04 1.49 1.45 2iicA1 ILE 178 HG13 0.06 0.08 -0.06 -0.04 1.21 1.24 2iicA1 ILE 178 HG23 -0.22 -0.02 -0.35 -0.04 0.93 0.30 2iicA1 ILE 178 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2iicA1 ILE 179 H -0.03 0.63 0.01 -0.55 8.25 8.31 2iicA1 ILE 179 HA -0.07 0.03 0.37 -0.75 4.18 3.75 2iicA1 ILE 179 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 2iicA1 ILE 179 HG12 -0.04 0.04 0.04 -0.04 1.49 1.49 2iicA1 ILE 179 HG13 -0.00 -0.07 -0.13 -0.04 1.21 0.97 2iicA1 ILE 179 HG23 -0.01 -0.01 -0.38 -0.04 0.93 0.49 2iicA1 ILE 179 HD13 -0.07 0.00 -0.01 -0.04 0.88 0.76 2iicA1 THR 180 H 0.00 0.38 -0.15 -0.55 8.28 7.97 2iicA1 THR 180 HA 0.01 0.04 0.38 -0.75 4.39 4.06 2iicA1 THR 180 HB 0.02 -0.10 -0.08 -0.04 4.32 4.12 2iicA1 THR 180 HG23 0.02 0.02 0.09 -0.04 1.22 1.31 2iicA1 SER 181 H -0.01 0.62 -0.32 -0.55 8.46 8.20 2iicA1 SER 181 HA 0.05 0.05 0.79 -0.75 4.49 4.63 2iicA1 SER 181 HB2 0.09 0.54 -0.08 -0.04 3.95 4.46 2iicA1 SER 181 HB3 -0.03 0.24 0.01 -0.04 3.93 4.11 2iicA1 THR 182 H 0.06 0.09 0.04 -0.55 8.28 7.92 2iicA1 THR 182 HA 0.03 0.20 0.57 -0.75 4.39 4.44 2iicA1 THR 182 HB 0.03 0.00 0.04 -0.04 4.32 4.36 2iicA1 THR 182 HG23 0.03 0.08 -0.29 -0.04 1.22 0.99 2iicA1 ALA 183 H 0.03 0.25 0.24 -0.55 8.40 8.37 2iicA1 ALA 183 HA 0.05 0.22 0.41 -0.75 4.34 4.27 2iicA1 ALA 183 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2iicA1 ASP 184 H 0.04 0.02 -0.34 -0.55 8.40 7.57 2iicA1 ASP 184 HA 0.03 0.20 0.62 -0.75 4.63 4.72 2iicA1 ASP 184 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 2iicA1 ASP 184 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2iicA1 GLU 185 H 0.05 0.22 0.02 -0.55 8.60 8.34 2iicA1 GLU 185 HA 0.02 0.06 0.59 -0.75 4.29 4.21 2iicA1 GLU 185 HB2 0.04 -0.03 0.21 -0.04 2.09 2.27 2iicA1 GLU 185 HB3 0.07 0.13 0.12 -0.04 1.99 2.26 2iicA1 GLU 185 HG2 0.03 0.01 0.09 -0.04 2.34 2.42 2iicA1 GLU 185 HG3 0.02 0.04 0.16 -0.04 2.34 2.51 2iicA1 TYR 186 H 0.15 0.64 -0.16 -0.55 8.29 8.37 2iicA1 TYR 186 HA -0.00 -0.03 0.37 -0.75 4.56 4.14 2iicA1 TYR 186 HB2 -0.01 0.03 -0.17 -0.04 3.06 2.87 2iicA1 TYR 186 HB3 -0.04 0.24 -0.06 -0.04 2.98 3.08 2iicA1 TYR 186 HD2 -0.07 0.05 -0.17 -0.04 7.15 6.92 2iicA1 TYR 186 HE2 -0.25 0.04 -0.09 -0.04 6.85 6.51 2iicA1 LYS 187 H 0.06 0.29 -0.32 -0.55 8.42 7.90 2iicA1 LYS 187 HA 0.00 0.08 0.42 -0.75 4.32 4.07 2iicA1 LYS 187 HB2 0.03 0.14 0.20 -0.04 1.87 2.20 2iicA1 LYS 187 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 2iicA1 LYS 187 HG2 0.03 -0.01 0.08 -0.04 1.46 1.51 2iicA1 LYS 187 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 2iicA1 LYS 187 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.57 2iicA1 LYS 187 HD3 0.02 -0.05 -0.41 -0.04 1.68 1.20 2iicA1 LYS 187 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 2iicA1 LYS 187 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2iicA1 GLU 188 H -0.02 0.22 -0.42 -0.55 8.60 7.85 2iicA1 GLU 188 HA -0.02 0.09 0.47 -0.75 4.29 4.08 2iicA1 GLU 188 HB2 -0.02 0.13 0.24 -0.04 2.09 2.40 2iicA1 GLU 188 HB3 -0.02 -0.10 -0.01 -0.04 1.99 1.82 2iicA1 GLU 188 HG2 -0.02 0.09 0.07 -0.04 2.34 2.44 2iicA1 GLU 188 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 2iicA1 ILE 189 H -0.08 0.67 0.12 -0.55 8.25 8.40 2iicA1 ILE 189 HA -0.03 -0.02 0.36 -0.75 4.18 3.74 2iicA1 ILE 189 HB -0.38 0.06 0.15 -0.04 1.89 1.67 2iicA1 ILE 189 HG12 -0.01 -0.04 0.08 -0.04 1.49 1.47 2iicA1 ILE 189 HG13 -0.03 0.19 0.05 -0.04 1.21 1.38 2iicA1 ILE 189 HG23 -0.11 0.00 -0.24 -0.04 0.93 0.54 2iicA1 ILE 189 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2iicA1 ASN 190 H -0.38 0.67 -0.19 -0.55 8.53 8.08 2iicA1 ASN 190 HA -0.17 -0.05 0.34 -0.75 4.76 4.13 2iicA1 ASN 190 HB2 -0.46 -0.01 0.07 -0.04 2.88 2.44 2iicA1 ASN 190 HB3 -0.21 0.23 0.14 -0.04 2.79 2.90 2iicA1 ASN 190 HD21 -0.01 -0.06 -0.13 -0.04 7.03 6.79 2iicA1 ASN 190 HD22 -0.01 0.13 -0.20 -0.04 7.74 7.62 2iicA1 HIS 191 H 0.06 0.45 -0.25 -0.55 8.41 8.13 2iicA1 HIS 191 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 2iicA1 HIS 191 HB2 -0.02 0.11 0.17 -0.04 3.26 3.48 2iicA1 HIS 191 HB3 -0.02 0.05 0.17 -0.04 3.20 3.36 2iicA1 HIS 191 HD2 -0.00 0.01 0.02 -0.04 6.97 6.94 2iicA1 HIS 191 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2iicA1 ARG 192 H 0.11 0.63 -0.16 -0.55 8.46 8.50 2iicA1 ARG 192 HA 0.14 0.00 0.44 -0.75 4.34 4.17 2iicA1 ARG 192 HB2 0.05 0.07 0.10 -0.04 1.90 2.07 2iicA1 ARG 192 HB3 0.06 0.09 0.14 -0.04 1.80 2.05 2iicA1 ARG 192 HG2 0.02 -0.08 -0.03 -0.04 1.67 1.55 2iicA1 ARG 192 HG3 0.03 0.00 -0.01 -0.04 1.67 1.65 2iicA1 ARG 192 HD2 0.04 0.04 0.02 -0.04 3.22 3.28 2iicA1 ARG 192 HD3 0.01 -0.09 -0.04 -0.04 3.22 3.05 2iicA1 PHE 193 H 0.17 0.57 -0.03 -0.55 8.34 8.50 2iicA1 PHE 193 HA -0.01 0.02 0.44 -0.75 4.62 4.31 2iicA1 PHE 193 HB2 -0.04 -0.01 0.12 -0.04 3.15 3.18 2iicA1 PHE 193 HB3 -0.05 0.13 0.15 -0.04 3.06 3.25 2iicA1 PHE 193 HD2 -0.02 0.06 -0.26 -0.04 7.28 7.02 2iicA1 PHE 193 HE2 -0.01 0.04 -0.42 -0.04 7.38 6.95 2iicA1 PHE 193 HZ -0.01 0.04 -0.20 -0.04 7.32 7.12 2iicA1 GLU 194 H 0.16 0.44 -0.21 -0.55 8.60 8.45 2iicA1 GLU 194 HA 0.16 0.12 0.30 -0.75 4.29 4.11 2iicA1 GLU 194 HB2 -0.11 0.13 0.04 -0.04 2.09 2.11 2iicA1 GLU 194 HB3 -0.02 -0.04 -0.10 -0.04 1.99 1.79 2iicA1 GLU 194 HG2 0.11 -0.12 0.03 -0.04 2.34 2.32 2iicA1 GLU 194 HG3 -0.02 0.19 0.08 -0.04 2.34 2.54 2iicA1 VAL 195 H 0.01 0.35 -0.31 -0.55 8.24 7.74 2iicA1 VAL 195 HA -0.02 0.02 0.39 -0.75 4.13 3.77 2iicA1 VAL 195 HB 0.05 0.17 0.24 -0.04 2.12 2.54 2iicA1 VAL 195 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2iicA1 VAL 195 HG23 0.06 -0.00 0.04 -0.04 0.95 1.01 2iicA1 LEU 196 H -0.06 0.44 0.03 -0.55 8.37 8.24 2iicA1 LEU 196 HA -0.07 -0.01 0.37 -0.75 4.35 3.89 2iicA1 LEU 196 HB2 -0.21 0.02 0.21 -0.04 1.64 1.62 2iicA1 LEU 196 HB3 -0.18 0.00 -0.00 -0.04 1.64 1.42 2iicA1 LEU 196 HG -0.05 -0.03 0.04 -0.04 1.64 1.56 2iicA1 LEU 196 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.70 2iicA1 LEU 196 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.79 2iicA1 THR 197 H -0.33 0.46 0.02 -0.55 8.28 7.89 2iicA1 THR 197 HA -0.17 0.07 0.49 -0.75 4.39 4.02 2iicA1 THR 197 HB -0.21 -0.04 0.03 -0.04 4.32 4.06 2iicA1 THR 197 HG23 -1.11 0.03 0.07 -0.04 1.22 0.17 2iicA1 GLY 198 H -0.07 0.52 -0.14 -0.55 8.43 8.20 2iicA1 GLY 198 HA2 -0.02 0.08 0.35 -0.51 4.01 3.90 2iicA1 GLY 198 HA3 -0.02 0.08 0.59 -0.51 4.01 4.15 2iicA1 LYS 199 H 0.02 0.11 -0.34 -0.55 8.42 7.65 2iicA1 LYS 199 HA 0.05 0.15 0.80 -0.75 4.32 4.56 2iicA1 LYS 199 HB2 0.08 -0.08 -0.04 -0.04 1.87 1.79 2iicA1 LYS 199 HB3 0.04 0.09 -0.12 -0.04 1.79 1.76 2iicA1 LYS 199 HG2 0.02 0.10 -0.26 -0.04 1.46 1.28 2iicA1 LYS 199 HG3 0.15 -0.07 -0.21 -0.04 1.46 1.29 2iicA1 LYS 199 HD2 0.05 0.01 -0.10 -0.04 1.69 1.61 2iicA1 LYS 199 HD3 0.07 -0.05 -0.15 -0.04 1.68 1.52 2iicA1 LYS 199 HE2 0.01 0.13 -0.08 -0.04 2.99 3.00 2iicA1 LYS 199 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 2iicA1 SER 200 H 0.07 0.14 0.09 -0.55 8.46 8.21 2iicA1 SER 200 HA 0.08 0.15 0.47 -0.75 4.49 4.43 2iicA1 SER 200 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 2iicA1 SER 200 HB3 0.04 0.13 0.10 -0.04 3.93 4.15 2iicA1 VAL 201 H -0.20 0.21 0.11 -0.55 8.24 7.81 2iicA1 VAL 201 HA -0.63 0.11 0.26 -0.75 4.13 3.12 2iicA1 VAL 201 HB -0.69 -0.02 0.06 -0.04 2.12 1.43 2iicA1 VAL 201 HG13 -0.62 0.02 -0.19 -0.04 0.97 0.14 2iicA1 VAL 201 HG23 -1.02 0.02 0.02 -0.04 0.95 -0.07 2iicA1 GLN 202 H -0.29 0.08 -0.27 -0.55 8.47 7.44 2iicA1 GLN 202 HA -0.28 0.07 0.27 -0.75 4.36 3.67 2iicA1 GLN 202 HB2 0.04 0.04 0.03 -0.04 2.15 2.23 2iicA1 GLN 202 HB3 0.11 -0.06 0.01 -0.04 2.02 2.05 2iicA1 GLN 202 HG2 0.18 0.02 -0.47 -0.04 2.40 2.10 2iicA1 GLN 202 HG3 0.20 0.00 -0.04 -0.04 2.39 2.51 2iicA1 GLN 202 HE21 1.05 0.03 -0.07 -0.04 6.97 7.94 2iicA1 GLN 202 HE22 0.72 -0.01 -0.06 -0.04 7.69 8.30 2iicA1 GLU 203 H 0.02 0.09 -0.25 -0.55 8.60 7.92 2iicA1 GLU 203 HA 0.08 0.05 0.40 -0.75 4.29 4.06 2iicA1 GLU 203 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 2iicA1 GLU 203 HB3 0.07 0.11 0.09 -0.04 1.99 2.22 2iicA1 GLU 203 HG2 0.07 0.06 -0.34 -0.04 2.34 2.09 2iicA1 GLU 203 HG3 0.07 -0.00 -0.05 -0.04 2.34 2.32 2iicA1 ALA 204 H 0.05 0.51 -0.17 -0.55 8.40 8.24 2iicA1 ALA 204 HA 0.10 0.06 0.29 -0.75 4.34 4.04 2iicA1 ALA 204 HB3 0.21 0.01 -0.09 -0.04 1.41 1.50 2iicA1 ILE 205 H -0.04 0.46 -0.47 -0.55 8.25 7.65 2iicA1 ILE 205 HA 0.09 0.05 0.53 -0.75 4.18 4.10 2iicA1 ILE 205 HB -0.09 0.14 0.18 -0.04 1.89 2.07 2iicA1 ILE 205 HG12 -0.14 -0.05 -0.09 -0.04 1.49 1.17 2iicA1 ILE 205 HG13 -0.22 0.17 -0.10 -0.04 1.21 1.02 2iicA1 ILE 205 HG23 -0.12 -0.03 -0.12 -0.04 0.93 0.62 2iicA1 ILE 205 HD13 -0.30 -0.06 -0.30 -0.04 0.88 0.18 2iicA1 GLU 206 H 0.05 0.61 0.14 -0.55 8.60 8.85 2iicA1 GLU 206 HA 0.10 -0.01 0.34 -0.75 4.29 3.97 2iicA1 GLU 206 HB2 0.10 0.05 0.14 -0.04 2.09 2.33 2iicA1 GLU 206 HB3 0.10 -0.03 0.01 -0.04 1.99 2.04 2iicA1 GLU 206 HG2 0.15 -0.07 -0.03 -0.04 2.34 2.35 2iicA1 GLU 206 HG3 0.10 0.07 0.08 -0.04 2.34 2.55 2iicA1 THR 207 H 0.08 0.67 -0.30 -0.55 8.28 8.18 2iicA1 THR 207 HA 0.06 0.02 0.45 -0.75 4.39 4.16 2iicA1 THR 207 HB 0.07 0.05 -0.01 -0.04 4.32 4.40 2iicA1 THR 207 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.09 2iicA1 ARG 208 H 0.12 0.28 -0.32 -0.55 8.46 7.98 2iicA1 ARG 208 HA 0.01 0.10 0.66 -0.75 4.34 4.36 2iicA1 ARG 208 HB2 0.07 0.20 0.19 -0.04 1.90 2.32 2iicA1 ARG 208 HB3 0.19 0.12 0.32 -0.04 1.80 2.39 2iicA1 ARG 208 HG2 0.10 -0.07 0.07 -0.04 1.67 1.74 2iicA1 ARG 208 HG3 -0.35 -0.14 -0.32 -0.04 1.67 0.82 2iicA1 ARG 208 HD2 -0.18 -0.08 0.04 -0.04 3.22 2.95 2iicA1 ARG 208 HD3 -0.14 -0.06 0.17 -0.04 3.22 3.15 2iicA1 TYR 209 H 0.25 0.73 -0.03 -0.55 8.29 8.68 2iicA1 TYR 209 HA 0.01 0.09 1.00 -0.75 4.56 4.91 2iicA1 TYR 209 HB2 -0.00 0.08 0.01 -0.04 3.06 3.11 2iicA1 TYR 209 HB3 -0.02 -0.16 -0.10 -0.04 2.98 2.66 2iicA1 TYR 209 HD2 -0.05 -0.00 -0.04 -0.04 7.15 7.02 2iicA1 TYR 209 HE2 -0.20 -0.07 -0.01 -0.04 6.85 6.53 2iicA1 ALA 210 H -0.02 0.20 0.09 -0.55 8.40 8.12 2iicA1 ALA 210 HA 0.04 0.19 0.35 -0.75 4.34 4.17 2iicA1 ALA 210 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2iicA1 ASP 211 H 0.04 0.04 -0.07 -0.55 8.40 7.87 2iicA1 ASP 211 HA 0.02 0.07 0.47 -0.75 4.63 4.43 2iicA1 ASP 211 HB2 0.00 0.11 0.12 -0.04 2.71 2.90 2iicA1 ASP 211 HB3 0.04 -0.02 0.11 -0.04 2.70 2.79 2iicA1 LYS 212 H 0.02 0.16 0.24 -0.55 8.42 8.28 2iicA1 LYS 212 HA 0.05 0.22 0.42 -0.75 4.32 4.26 2iicA1 LYS 212 HB2 0.01 -0.09 0.13 -0.04 1.87 1.88 2iicA1 LYS 212 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 2iicA1 LYS 212 HG2 0.02 -0.05 0.22 -0.04 1.46 1.60 2iicA1 LYS 212 HG3 0.01 -0.00 0.09 -0.04 1.46 1.51 2iicA1 LYS 212 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 2iicA1 LYS 212 HD3 0.02 0.13 0.09 -0.04 1.68 1.88 2iicA1 LYS 212 HE2 0.01 -0.06 0.02 -0.04 2.99 2.93 2iicA1 LYS 212 HE3 0.02 0.08 0.02 -0.04 2.99 3.06 2iicA1 GLU 213 H 0.01 0.12 -0.04 -0.55 8.60 8.14 2iicA1 GLU 213 HA 0.05 0.12 0.41 -0.75 4.29 4.11 2iicA1 GLU 213 HB2 -0.05 -0.01 0.08 -0.04 2.09 2.08 2iicA1 GLU 213 HB3 -0.06 0.02 -0.07 -0.04 1.99 1.83 2iicA1 GLU 213 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2iicA1 GLU 213 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2iicA1 ASN 214 H -0.00 0.12 -0.44 -0.55 8.53 7.66 2iicA1 ASN 214 HA -0.02 0.03 0.46 -0.75 4.76 4.47 2iicA1 ASN 214 HB2 0.07 0.16 0.03 -0.04 2.88 3.10 2iicA1 ASN 214 HB3 -0.03 0.06 -0.06 -0.04 2.79 2.72 2iicA1 ASN 214 HD21 -0.26 0.02 -0.01 -0.04 7.03 6.74 2iicA1 ASN 214 HD22 -0.11 -0.08 -0.06 -0.04 7.74 7.45 2iicA1 ALA 215 H 0.05 0.49 -0.14 -0.55 8.40 8.26 2iicA1 ALA 215 HA -0.08 0.05 0.39 -0.75 4.34 3.95 2iicA1 ALA 215 HB3 0.10 0.08 0.02 -0.04 1.41 1.57 2iicA1 ARG 216 H 0.09 0.51 -0.22 -0.55 8.46 8.29 2iicA1 ARG 216 HA 0.32 0.07 0.40 -0.75 4.34 4.37 2iicA1 ARG 216 HB2 0.14 0.06 0.05 -0.04 1.90 2.10 2iicA1 ARG 216 HB3 0.14 -0.01 0.13 -0.04 1.80 2.02 2iicA1 ARG 216 HG2 0.23 -0.01 -0.31 -0.04 1.67 1.54 2iicA1 ARG 216 HG3 0.29 0.01 -0.09 -0.04 1.67 1.83 2iicA1 ARG 216 HD2 0.04 0.04 -0.09 -0.04 3.22 3.16 2iicA1 ARG 216 HD3 0.09 -0.09 -0.07 -0.04 3.22 3.11 2iicA1 GLY 217 H 0.17 0.61 -0.07 -0.55 8.43 8.59 2iicA1 GLY 217 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 2iicA1 GLY 217 HA3 -0.06 0.05 0.25 -0.51 4.01 3.74 2iicA1 LEU 218 H -0.13 0.44 -0.39 -0.55 8.37 7.75 2iicA1 LEU 218 HA -0.16 0.03 0.38 -0.75 4.35 3.84 2iicA1 LEU 218 HB2 -0.24 0.14 0.03 -0.04 1.64 1.53 2iicA1 LEU 218 HB3 -0.22 -0.03 -0.09 -0.04 1.64 1.25 2iicA1 LEU 218 HG -0.40 0.14 0.02 -0.04 1.64 1.36 2iicA1 LEU 218 HD13 -0.92 -0.01 -0.07 -0.04 0.93 -0.11 2iicA1 LEU 218 HD23 -0.22 -0.03 -0.10 -0.04 0.89 0.50 2iicA1 CYS 219 H -0.11 0.49 -0.25 -0.55 8.50 8.08 2iicA1 CYS 219 HA -0.25 -0.01 0.43 -0.75 4.58 3.99 2iicA1 CYS 219 HB2 -0.28 0.13 0.17 -0.04 2.97 2.95 2iicA1 CYS 219 HB3 -1.09 -0.08 -0.04 -0.04 2.97 1.72 2iicA1 ILE 220 H -0.03 0.53 -0.35 -0.55 8.25 7.84 2iicA1 ILE 220 HA 0.12 0.02 0.41 -0.75 4.18 3.98 2iicA1 ILE 220 HB 0.03 0.13 0.10 -0.04 1.89 2.10 2iicA1 ILE 220 HG12 0.29 -0.00 -0.08 -0.04 1.49 1.66 2iicA1 ILE 220 HG13 0.29 0.13 -0.10 -0.04 1.21 1.49 2iicA1 ILE 220 HG23 0.06 -0.00 -0.29 -0.04 0.93 0.65 2iicA1 ILE 220 HD13 0.19 -0.03 -0.18 -0.04 0.88 0.83 2iicA1 ALA 221 H -0.07 0.51 -0.07 -0.55 8.40 8.23 2iicA1 ALA 221 HA -0.07 0.08 0.34 -0.75 4.34 3.94 2iicA1 ALA 221 HB3 -0.11 0.03 0.04 -0.04 1.41 1.33 2iicA1 HIS 222 H -0.02 0.51 -0.35 -0.55 8.41 8.00 2iicA1 HIS 222 HA -0.28 0.03 0.34 -0.75 4.63 3.97 2iicA1 HIS 222 HB2 -0.16 -0.01 0.00 -0.04 3.26 3.05 2iicA1 HIS 222 HB3 -0.28 0.12 0.08 -0.04 3.20 3.07 2iicA1 HIS 222 HD2 -1.57 0.08 -0.19 -0.04 6.97 5.25 2iicA1 HIS 222 HE1 -0.21 -0.04 -0.04 -0.04 7.75 7.42 2iicA1 TYR 223 H 0.05 0.52 -0.25 -0.55 8.29 8.06 2iicA1 TYR 223 HA -0.17 0.03 0.47 -0.75 4.56 4.14 2iicA1 TYR 223 HB2 0.02 0.17 0.10 -0.04 3.06 3.31 2iicA1 TYR 223 HB3 0.04 -0.15 -0.36 -0.04 2.98 2.47 2iicA1 TYR 223 HD2 -0.13 0.09 -0.03 -0.04 7.15 7.04 2iicA1 TYR 223 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 2iicA1 TYR 224 H 0.10 0.57 -0.29 -0.55 8.29 8.12 2iicA1 TYR 224 HA -0.05 -0.07 0.30 -0.75 4.56 3.98 2iicA1 TYR 224 HB2 -0.06 0.06 0.06 -0.04 3.06 3.08 2iicA1 TYR 224 HB3 -0.11 0.15 0.13 -0.04 2.98 3.11 2iicA1 TYR 224 HD2 -0.08 -0.01 -0.06 -0.04 7.15 6.96 2iicA1 TYR 224 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 2iicA1 ASN 225 H -0.14 0.49 -0.14 -0.55 8.53 8.19 2iicA1 ASN 225 HA -0.07 -0.00 0.36 -0.75 4.76 4.29 2iicA1 ASN 225 HB2 -0.86 0.12 -0.01 -0.04 2.88 2.09 2iicA1 ASN 225 HB3 -0.35 -0.15 0.04 -0.04 2.79 2.28 2iicA1 ASN 225 HD21 -0.54 0.40 0.02 -0.04 7.03 6.87 2iicA1 ASN 225 HD22 -1.98 -0.14 -0.01 -0.04 7.74 5.57 2iicA1 LEU 226 H -0.11 0.23 -1.11 -0.55 8.37 6.84 2iicA1 LEU 226 HA -0.02 0.18 1.02 -0.75 4.35 4.78 2iicA1 LEU 226 HB2 -0.01 0.08 0.04 -0.04 1.64 1.71 2iicA1 LEU 226 HB3 -0.00 -0.08 0.13 -0.04 1.64 1.65 2iicA1 LEU 226 HG -0.25 0.23 -0.09 -0.04 1.64 1.49 2iicA1 LEU 226 HD13 -0.09 -0.04 -0.03 -0.04 0.93 0.73 2iicA1 LEU 226 HD23 0.11 0.02 -0.27 -0.04 0.89 0.70 2iicA1 ALA 227 H -0.18 0.48 -0.12 -0.55 8.40 8.04 2iicA1 ALA 227 HA -0.17 0.05 0.42 -0.75 4.34 3.89 2iicA1 ALA 227 HB3 -0.22 0.06 0.26 -0.04 1.41 1.47 2iicA1 PRO 228 HA -0.50 0.07 0.54 -0.51 4.44 4.04 2iicA1 PRO 228 HB2 0.11 0.01 0.08 -0.04 2.28 2.44 2iicA1 PRO 228 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 2iicA1 PRO 228 HG2 -0.31 0.02 0.08 -0.04 2.03 1.78 2iicA1 PRO 228 HG3 -1.96 0.11 0.09 -0.04 2.03 0.23 2iicA1 PRO 228 HD2 -0.22 0.07 0.23 -0.04 3.68 3.71 2iicA1 PRO 228 HD3 -0.46 0.30 0.20 -0.04 3.65 3.64 2iicA1 ALA 229 H -0.08 0.12 -0.32 -0.55 8.40 7.57 2iicA1 ALA 229 HA 0.02 0.15 0.54 -0.75 4.34 4.29 2iicA1 ALA 229 HB3 0.17 0.00 -0.04 -0.04 1.41 1.50 2iicA1 ARG 230 H -0.34 0.39 -0.18 -0.55 8.46 7.78 2iicA1 ARG 230 HA -0.07 0.02 0.52 -0.75 4.34 4.05 2iicA1 ARG 230 HB2 -0.21 0.22 0.12 -0.04 1.90 1.99 2iicA1 ARG 230 HB3 0.04 -0.00 -0.08 -0.04 1.80 1.71 2iicA1 ARG 230 HG2 -0.06 -0.04 0.06 -0.04 1.67 1.59 2iicA1 ARG 230 HG3 -0.53 -0.02 0.02 -0.04 1.67 1.10 2iicA1 ARG 230 HD2 0.08 0.09 -0.05 -0.04 3.22 3.30 2iicA1 ARG 230 HD3 0.13 -0.05 -0.01 -0.04 3.22 3.25 2iicA1 ALA 231 H -0.05 0.45 -0.24 -0.55 8.40 8.01 2iicA1 ALA 231 HA 0.19 0.03 0.36 -0.75 4.34 4.17 2iicA1 ALA 231 HB3 0.11 0.04 -0.05 -0.04 1.41 1.46 2iicA1 VAL 232 H -0.13 0.40 -0.32 -0.55 8.24 7.64 2iicA1 VAL 232 HA -0.12 0.02 0.32 -0.75 4.13 3.60 2iicA1 VAL 232 HB -0.07 0.06 0.17 -0.04 2.12 2.23 2iicA1 VAL 232 HG13 0.19 -0.00 -0.05 -0.04 0.97 1.07 2iicA1 VAL 232 HG23 -0.92 0.06 0.05 -0.04 0.95 0.10 2iicA1 ALA 233 H 0.10 0.29 -0.51 -0.55 8.40 7.73 2iicA1 ALA 233 HA 0.22 0.03 0.42 -0.75 4.34 4.26 2iicA1 ALA 233 HB3 0.41 0.03 0.02 -0.04 1.41 1.82 2iicA1 TYR 234 H 0.18 0.69 0.01 -0.55 8.29 8.63 2iicA1 TYR 234 HA -1.17 -0.00 0.32 -0.75 4.56 2.95 2iicA1 TYR 234 HB2 -0.24 0.00 0.07 -0.04 3.06 2.85 2iicA1 TYR 234 HB3 -0.02 0.15 0.11 -0.04 2.98 3.18 2iicA1 TYR 234 HD2 0.06 0.03 -0.17 -0.04 7.15 7.03 2iicA1 TYR 234 HE2 0.10 -0.01 -0.09 -0.04 6.85 6.81 2iicA1 ALA 235 H 0.12 0.54 -0.43 -0.55 8.40 8.08 2iicA1 ALA 235 HA -0.09 -0.03 0.27 -0.75 4.34 3.74 2iicA1 ALA 235 HB3 0.14 0.03 -0.02 -0.04 1.41 1.52 2iicA1 PHE 236 H 0.20 0.48 -0.23 -0.55 8.34 8.23 2iicA1 PHE 236 HA 0.03 0.01 0.34 -0.75 4.62 4.24 2iicA1 PHE 236 HB2 0.01 0.15 0.10 -0.04 3.15 3.36 2iicA1 PHE 236 HB3 0.05 0.03 0.03 -0.04 3.06 3.14 2iicA1 PHE 236 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.06 2iicA1 PHE 236 HE2 -0.01 0.06 -0.07 -0.04 7.38 7.31 2iicA1 PHE 236 HZ -0.08 -0.00 -0.09 -0.04 7.32 7.11 2iicA1 HIS 237 H -0.04 0.68 -0.25 -0.55 8.41 8.26 2iicA1 HIS 237 HA -0.00 0.01 0.41 -0.75 4.63 4.29 2iicA1 HIS 237 HB2 -0.76 -0.03 -0.01 -0.04 3.26 2.43 2iicA1 HIS 237 HB3 -1.23 0.15 0.12 -0.04 3.20 2.20 2iicA1 HIS 237 HD2 -1.09 0.00 -0.16 -0.04 6.97 5.67 2iicA1 HIS 237 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.65 2iicA1 SER 238 H -0.58 0.75 -0.06 -0.55 8.46 8.03 2iicA1 SER 238 HA -0.48 -0.01 0.35 -0.75 4.49 3.60 2iicA1 SER 238 HB2 -0.71 -0.00 0.03 -0.04 3.95 3.23 2iicA1 SER 238 HB3 -0.36 0.14 0.08 -0.04 3.93 3.76 2iicA1 ALA 239 H -0.26 0.36 -0.58 -0.55 8.40 7.37 2iicA1 ALA 239 HA -0.14 -0.05 0.42 -0.75 4.34 3.82 2iicA1 ALA 239 HB3 -0.20 0.04 0.03 -0.04 1.41 1.23 2iicA1 VAL 240 H -0.35 0.60 -0.02 -0.55 8.24 7.92 2iicA1 VAL 240 HA -0.24 -0.00 0.37 -0.75 4.13 3.50 2iicA1 VAL 240 HB -0.17 0.04 0.16 -0.04 2.12 2.12 2iicA1 VAL 240 HG13 -0.11 -0.03 -0.15 -0.04 0.97 0.65 2iicA1 VAL 240 HG23 -0.24 0.01 -0.05 -0.04 0.95 0.63 2iicA1 GLU 241 H -0.42 0.62 -0.18 -0.55 8.60 8.08 2iicA1 GLU 241 HA -0.18 0.09 0.43 -0.75 4.29 3.88 2iicA1 GLU 241 HB2 -0.17 -0.07 0.08 -0.04 2.09 1.89 2iicA1 GLU 241 HB3 -0.45 -0.01 0.02 -0.04 1.99 1.51 2iicA1 GLU 241 HG2 -0.47 0.14 -0.01 -0.04 2.34 1.95 2iicA1 GLU 241 HG3 -0.21 -0.05 -0.23 -0.04 2.34 1.81 2iicA1 THR 242 H -0.17 0.37 -0.66 -0.55 8.28 7.27 2iicA1 THR 242 HA -0.08 -0.07 0.47 -0.75 4.39 3.96 2iicA1 THR 242 HB -0.07 0.24 0.13 -0.04 4.32 4.57 2iicA1 THR 242 HG23 -0.03 -0.07 -0.17 -0.04 1.22 0.91 2iicA1 GLN 243 H -0.05 0.07 0.20 -0.55 8.47 8.15 2iicA1 GLN 243 HA -0.04 0.19 0.40 -0.75 4.36 4.16 2iicA1 GLN 243 HB2 -0.02 -0.09 0.09 -0.04 2.15 2.08 2iicA1 GLN 243 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 2iicA1 GLN 243 HG2 -0.04 0.12 0.16 -0.04 2.40 2.60 2iicA1 GLN 243 HG3 -0.02 -0.04 0.09 -0.04 2.39 2.38 2iicA1 GLN 243 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 2iicA1 GLN 243 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 2iicA1 ASN 244 H -0.02 0.04 -0.06 -0.55 8.53 7.94 2iicA1 ASN 244 HA -0.01 0.11 0.58 -0.75 4.76 4.68 2iicA1 ASN 244 HB2 -0.01 0.09 0.11 -0.04 2.88 3.03 2iicA1 ASN 244 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.88 2iicA1 ASN 244 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2iicA1 ASN 244 HD22 -0.01 0.09 0.03 -0.04 7.74 7.81 2iicA1 ASP 245 H -0.01 0.23 0.25 -0.55 8.40 8.32 2iicA1 ASP 245 HA 0.13 0.19 0.31 -0.75 4.63 4.51 2iicA1 ASP 245 HB2 -0.06 -0.04 0.20 -0.04 2.71 2.76 2iicA1 ASP 245 HB3 -0.20 -0.03 0.02 -0.04 2.70 2.45 2iicA1 ASP 246 H -0.04 0.11 -0.11 -0.55 8.40 7.82 2iicA1 ASP 246 HA -0.07 0.07 0.33 -0.75 4.63 4.21 2iicA1 ASP 246 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 2iicA1 ASP 246 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 2iicA1 MET 247 H 0.00 0.10 -0.32 -0.55 8.47 7.70 2iicA1 MET 247 HA 0.00 0.05 0.47 -0.75 4.52 4.29 2iicA1 MET 247 HB2 -0.00 0.08 0.11 -0.04 2.15 2.30 2iicA1 MET 247 HB3 -0.01 0.03 -0.06 -0.04 2.03 1.96 2iicA1 MET 247 HG2 -0.00 0.01 0.01 -0.04 2.63 2.60 2iicA1 MET 247 HG3 -0.01 -0.06 -0.02 -0.04 2.56 2.43 2iicA1 MET 247 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2iicA1 ALA 248 H 0.04 0.63 -0.02 -0.55 8.40 8.51 2iicA1 ALA 248 HA -0.01 0.04 0.47 -0.75 4.34 4.08 2iicA1 ALA 248 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 2iicA1 TYR 249 H 0.29 0.68 -0.12 -0.55 8.29 8.60 2iicA1 TYR 249 HA -0.32 0.07 0.39 -0.75 4.56 3.94 2iicA1 TYR 249 HB2 -0.12 0.13 0.11 -0.04 3.06 3.14 2iicA1 TYR 249 HB3 -0.39 -0.11 -0.01 -0.04 2.98 2.43 2iicA1 TYR 249 HD2 -0.11 0.03 0.04 -0.04 7.15 7.07 2iicA1 TYR 249 HE2 0.16 0.13 0.00 -0.04 6.85 7.11 2iicA1 GLU 250 H 0.02 0.40 -0.32 -0.55 8.60 8.16 2iicA1 GLU 250 HA -0.05 -0.04 0.38 -0.75 4.29 3.82 2iicA1 GLU 250 HB2 -0.01 0.29 0.23 -0.04 2.09 2.56 2iicA1 GLU 250 HB3 -0.01 0.03 0.20 -0.04 1.99 2.17 2iicA1 GLU 250 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2iicA1 GLU 250 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.25 2iicA1 GLN 251 H -0.01 0.76 0.02 -0.55 8.47 8.69 2iicA1 GLN 251 HA 0.03 -0.06 0.32 -0.75 4.36 3.90 2iicA1 GLN 251 HB2 -0.03 0.13 0.17 -0.04 2.15 2.37 2iicA1 GLN 251 HB3 -0.00 -0.01 -0.05 -0.04 2.02 1.91 2iicA1 GLN 251 HG2 0.01 -0.12 -0.03 -0.04 2.40 2.23 2iicA1 GLN 251 HG3 -0.00 0.15 0.08 -0.04 2.39 2.58 2iicA1 GLN 251 HE21 -0.03 0.00 -0.10 -0.04 6.97 6.80 2iicA1 GLN 251 HE22 -0.01 -0.07 -0.10 -0.04 7.69 7.47 2iicA1 ALA 252 H -0.07 0.80 -0.19 -0.55 8.40 8.40 2iicA1 ALA 252 HA 0.09 -0.03 0.28 -0.75 4.34 3.92 2iicA1 ALA 252 HB3 -0.21 -0.00 0.01 -0.04 1.41 1.18 2iicA1 ALA 253 H -0.12 0.67 -0.26 -0.55 8.40 8.13 2iicA1 ALA 253 HA 0.47 -0.02 0.45 -0.75 4.34 4.49 2iicA1 ALA 253 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 2iicA1 ARG 254 H 0.04 0.56 -0.05 -0.55 8.46 8.46 2iicA1 ARG 254 HA -0.01 0.01 0.29 -0.75 4.34 3.88 2iicA1 ARG 254 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 2iicA1 ARG 254 HB3 0.07 0.05 0.11 -0.04 1.80 1.99 2iicA1 ARG 254 HG2 0.03 0.01 -0.30 -0.04 1.67 1.36 2iicA1 ARG 254 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.51 2iicA1 ARG 254 HD2 0.03 0.06 -0.07 -0.04 3.22 3.20 2iicA1 ARG 254 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 2iicA1 ILE 255 H 0.20 0.57 -0.09 -0.55 8.25 8.37 2iicA1 ILE 255 HA 0.37 -0.01 0.26 -0.75 4.18 4.04 2iicA1 ILE 255 HB 0.49 0.10 -0.02 -0.04 1.89 2.42 2iicA1 ILE 255 HG12 0.42 -0.03 -0.07 -0.04 1.49 1.77 2iicA1 ILE 255 HG13 0.24 0.05 -0.02 -0.04 1.21 1.44 2iicA1 ILE 255 HG23 0.63 -0.01 -0.17 -0.04 0.93 1.35 2iicA1 ILE 255 HD13 0.21 -0.02 -0.30 -0.04 0.88 0.73 2iicA1 THR 256 H 0.34 0.51 -0.36 -0.55 8.28 8.22 2iicA1 THR 256 HA 0.43 0.01 0.38 -0.75 4.39 4.45 2iicA1 THR 256 HB 0.05 0.07 0.20 -0.04 4.32 4.60 2iicA1 THR 256 HG23 -0.47 -0.02 -0.14 -0.04 1.22 0.55 2iicA1 GLY 257 H -0.08 0.78 0.05 -0.55 8.43 8.63 2iicA1 GLY 257 HA2 -0.45 -0.04 0.33 -0.51 4.01 3.34 2iicA1 GLY 257 HA3 -0.20 0.02 0.29 -0.51 4.01 3.61 2iicA1 LEU 258 H -0.19 0.56 -0.30 -0.55 8.37 7.90 2iicA1 LEU 258 HA -0.23 0.17 0.92 -0.75 4.35 4.46 2iicA1 LEU 258 HB2 -1.09 0.05 -0.06 -0.04 1.64 0.50 2iicA1 LEU 258 HB3 -0.92 -0.05 0.03 -0.04 1.64 0.66 2iicA1 LEU 258 HG -0.19 0.06 -0.16 -0.04 1.64 1.30 2iicA1 LEU 258 HD13 -0.17 -0.02 -0.16 -0.04 0.93 0.53 2iicA1 LEU 258 HD23 -0.13 0.01 -0.15 -0.04 0.89 0.58 2iicA1 PHE 259 H -0.01 0.52 -0.11 -0.55 8.34 8.19 2iicA1 PHE 259 HA 0.09 0.13 1.21 -0.75 4.62 5.29 2iicA1 PHE 259 HB2 0.32 0.18 0.04 -0.04 3.15 3.65 2iicA1 PHE 259 HB3 0.28 -0.16 0.12 -0.04 3.06 3.26 2iicA1 PHE 259 HD2 0.22 0.03 -0.00 -0.04 7.28 7.49 2iicA1 PHE 259 HE2 0.11 0.04 -0.03 -0.04 7.38 7.46 2iicA1 PHE 259 HZ 0.07 0.26 -0.09 -0.04 7.32 7.52 2iicA1 HIS 260 H -0.01 0.41 0.05 -0.55 8.41 8.32 2iicA1 HIS 260 HA -1.67 0.05 0.34 -0.75 4.63 2.59 2iicA1 HIS 260 HB2 -0.77 0.55 0.22 -0.04 3.26 3.23 2iicA1 HIS 260 HB3 -1.03 0.00 0.12 -0.04 3.20 2.25 2iicA1 HIS 260 HD2 -0.14 0.12 0.01 -0.04 6.97 6.91 2iicA1 HIS 260 HE1 -0.06 0.12 0.15 -0.04 7.75 7.91 2iicA1 ASP 261 H -0.75 0.06 -0.17 -0.55 8.40 6.99 2iicA1 ASP 261 HA -0.30 0.19 0.70 -0.75 4.63 4.46 2iicA1 ASP 261 HB2 -0.41 -0.04 0.16 -0.04 2.71 2.38 2iicA1 ASP 261 HB3 -0.23 -0.04 0.02 -0.04 2.70 2.41 2iicA1 LEU 262 H -0.10 0.11 -0.01 -0.55 8.37 7.83 2iicA1 LEU 262 HA -0.10 -0.01 0.33 -0.75 4.35 3.82 2iicA1 LEU 262 HB2 0.37 0.09 0.16 -0.04 1.64 2.22 2iicA1 LEU 262 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 2iicA1 LEU 262 HG 0.00 -0.07 0.14 -0.04 1.64 1.67 2iicA1 LEU 262 HD13 0.18 0.08 0.12 -0.04 0.93 1.26 2iicA1 LEU 262 HD23 0.00 -0.02 0.08 -0.04 0.89 0.91 2iicA1 HIS 263 H 0.25 0.51 -0.40 -0.55 8.41 8.22 2iicA1 HIS 263 HA 0.11 0.11 0.87 -0.75 4.63 4.97 2iicA1 HIS 263 HB2 0.20 0.12 0.15 -0.04 3.26 3.70 2iicA1 HIS 263 HB3 0.11 -0.17 0.12 -0.04 3.20 3.22 2iicA1 HIS 263 HD2 -0.03 -0.21 -0.34 -0.04 6.97 6.34 2iicA1 HIS 263 HE1 0.23 0.07 -0.06 -0.04 7.75 7.94 2iicA1 LYS 264 H 0.03 0.41 -0.14 -0.55 8.42 8.16 2iicA1 LYS 264 HA 0.24 0.21 0.48 -0.75 4.32 4.49 2iicA1 LYS 264 HB2 -0.15 -0.02 0.17 -0.04 1.87 1.83 2iicA1 LYS 264 HB3 -0.10 0.26 0.33 -0.04 1.79 2.24 2iicA1 LYS 264 HG2 -0.05 0.07 0.10 -0.04 1.46 1.54 2iicA1 LYS 264 HG3 -0.48 -0.11 -0.08 -0.04 1.46 0.76 2iicA1 LYS 264 HD2 -0.24 -0.04 0.00 -0.04 1.69 1.37 2iicA1 LYS 264 HD3 -0.12 0.05 0.07 -0.04 1.68 1.64 2iicA1 LYS 264 HE2 -0.03 0.04 0.06 -0.04 2.99 3.02 2iicA1 LYS 264 HE3 0.09 -0.05 0.03 -0.04 2.99 3.02 2iicA1 PHE 265 H 0.12 0.07 -0.46 -0.55 8.34 7.52 2iicA1 PHE 265 HA -0.58 0.24 0.82 -0.75 4.62 4.34 2iicA1 PHE 265 HB2 -0.10 0.00 0.05 -0.04 3.15 3.05 2iicA1 PHE 265 HB3 -0.38 -0.06 0.16 -0.04 3.06 2.75 2iicA1 PHE 265 HD2 -0.42 -0.03 0.02 -0.04 7.28 6.81 2iicA1 PHE 265 HE2 0.08 0.01 -0.00 -0.04 7.38 7.43 2iicA1 PHE 265 HZ 0.07 0.01 -0.00 -0.04 7.32 7.36 2iicA1 ALA 266 H 0.23 0.63 -0.25 -0.55 8.40 8.46 2iicA1 ALA 266 HA 0.22 -0.01 0.39 -0.75 4.34 4.19 2iicA1 ALA 266 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 2iicA1 TRP 267 H 0.00 0.30 -0.32 -0.55 7.97 7.40 2iicA1 TRP 267 HA -0.05 -0.00 0.37 -0.75 4.62 4.19 2iicA1 TRP 267 HB2 -0.08 -0.11 0.08 -0.04 3.23 3.08 2iicA1 TRP 267 HB3 -0.24 0.06 0.04 -0.04 3.23 3.06 2iicA1 TRP 267 HD1 0.05 0.13 0.10 -0.04 7.22 7.46 2iicA1 TRP 267 HE1 -0.11 0.12 0.08 -0.04 10.20 10.25 2iicA1 TRP 267 HE3 0.04 -0.08 -0.36 -0.04 7.59 7.16 2iicA1 TRP 267 HZ2 0.21 0.03 0.01 -0.04 7.44 7.65 2iicA1 TRP 267 HZ3 0.05 -0.01 -0.03 -0.04 7.13 7.10 2iicA1 TRP 267 HH2 0.12 -0.00 -0.00 -0.04 7.19 7.26 2iicA1 VAL 268 H -0.53 0.64 -0.46 -0.55 8.24 7.35 2iicA1 VAL 268 HA -0.16 0.07 0.55 -0.75 4.13 3.84 2iicA1 VAL 268 HB -0.54 0.21 0.18 -0.04 2.12 1.92 2iicA1 VAL 268 HG13 -0.42 -0.01 -0.09 -0.04 0.97 0.40 2iicA1 VAL 268 HG23 -0.99 -0.02 0.06 -0.04 0.95 -0.04 2iicA1 HIS 269 H -0.03 0.31 -0.08 -0.55 8.41 8.06 2iicA1 HIS 269 HA -0.03 0.12 0.57 -0.75 4.63 4.54 2iicA1 HIS 269 HB2 0.08 0.16 0.04 -0.04 3.26 3.50 2iicA1 HIS 269 HB3 0.02 -0.04 0.08 -0.04 3.20 3.21 2iicA1 HIS 269 HD2 -0.00 0.06 -0.13 -0.04 6.97 6.85 2iicA1 HIS 269 HE1 -0.04 0.05 0.00 -0.04 7.75 7.71 2iicA1 TYR 270 H 0.32 0.31 -0.20 -0.55 8.29 8.17 2iicA1 TYR 270 HA 0.54 0.03 0.33 -0.75 4.56 4.70 2iicA1 TYR 270 HB2 0.18 0.06 0.03 -0.04 3.06 3.29 2iicA1 TYR 270 HB3 0.21 0.04 0.04 -0.04 2.98 3.23 2iicA1 TYR 270 HD2 0.23 0.13 -0.33 -0.04 7.15 7.14 2iicA1 TYR 270 HE2 0.22 -0.03 -0.43 -0.04 6.85 6.58 2iicA1 ALA 271 H 0.18 0.27 -0.60 -0.55 8.40 7.70 2iicA1 ALA 271 HA 0.15 0.35 0.48 -0.75 4.34 4.57 2iicA1 ALA 271 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2iicA1 CYS 272 H -0.26 0.41 -0.48 -0.55 8.50 7.62 2iicA1 CYS 272 HA -0.41 0.01 0.35 -0.75 4.58 3.77 2iicA1 CYS 272 HB2 -0.77 0.17 0.14 -0.04 2.97 2.47 2iicA1 CYS 272 HB3 -2.40 -0.02 -0.04 -0.04 2.97 0.47 2iicA1 TRP 273 H -0.27 0.66 -0.31 -0.55 7.97 7.51 2iicA1 TRP 273 HA -0.23 0.16 0.84 -0.75 4.62 4.63 2iicA1 TRP 273 HB2 -1.02 0.04 -0.04 -0.04 3.23 2.17 2iicA1 TRP 273 HB3 -0.67 -0.04 0.06 -0.04 3.23 2.54 2iicA1 TRP 273 HD1 -0.49 0.02 -0.06 -0.04 7.22 6.65 2iicA1 TRP 273 HE1 -0.14 -0.03 -0.09 -0.04 10.20 9.90 2iicA1 TRP 273 HE3 -0.59 0.08 -0.03 -0.04 7.59 7.01 2iicA1 TRP 273 HZ2 -0.02 -0.03 -0.06 -0.04 7.44 7.29 2iicA1 TRP 273 HZ3 -0.11 -0.08 -0.27 -0.04 7.13 6.64 2iicA1 TRP 273 HH2 -0.43 -0.01 -0.03 -0.04 7.19 6.68 2iicA1 GLY 274 H 0.03 0.33 0.01 -0.55 8.43 8.26 2iicA1 GLY 274 HA2 0.12 0.04 0.24 -0.51 4.01 3.91 2iicA1 GLY 274 HA3 0.23 0.13 0.81 -0.51 4.01 4.68 2iicA1 VAL 275 H 0.23 0.18 0.05 -0.55 8.24 8.16 2iicA1 VAL 275 HA 0.23 0.25 0.93 -0.75 4.13 4.80 2iicA1 VAL 275 HB 0.08 -0.02 0.22 -0.04 2.12 2.36 2iicA1 VAL 275 HG13 0.01 -0.08 -0.02 -0.04 0.97 0.83 2iicA1 VAL 275 HG23 0.09 0.04 -0.07 -0.04 0.95 0.97 2iicA1 MET 276 H 0.16 0.33 0.00 -0.55 8.47 8.41 2iicA1 MET 276 HA -0.88 0.08 0.20 -0.75 4.52 3.16 2iicA1 MET 276 HB2 -0.07 0.05 0.14 -0.04 2.15 2.23 2iicA1 MET 276 HB3 -0.28 0.07 -0.09 -0.04 2.03 1.69 2iicA1 MET 276 HG2 -1.04 0.01 -0.04 -0.04 2.63 1.52 2iicA1 MET 276 HG3 -0.49 -0.01 -0.05 -0.04 2.56 1.97 2iicA1 MET 276 HE3 -0.71 0.01 -0.24 -0.04 2.10 1.12 2iicA1 ARG 277 H -0.12 0.08 -0.35 -0.55 8.46 7.52 2iicA1 ARG 277 HA -0.12 0.11 0.43 -0.75 4.34 4.01 2iicA1 ARG 277 HB2 -0.23 0.02 0.06 -0.04 1.90 1.71 2iicA1 ARG 277 HB3 -0.12 -0.03 0.02 -0.04 1.80 1.63 2iicA1 ARG 277 HG2 -0.07 -0.04 -0.03 -0.04 1.67 1.48 2iicA1 ARG 277 HG3 -0.13 0.04 -0.00 -0.04 1.67 1.54 2iicA1 ARG 277 HD2 -0.14 0.01 0.01 -0.04 3.22 3.05 2iicA1 ARG 277 HD3 -0.08 -0.07 -0.11 -0.04 3.22 2.93 2iicA1 ASP 278 H -0.01 0.17 -0.08 -0.55 8.40 7.93 2iicA1 ASP 278 HA 0.01 0.10 0.49 -0.75 4.63 4.48 2iicA1 ASP 278 HB2 0.06 0.02 0.22 -0.04 2.71 2.96 2iicA1 ASP 278 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 2iicA1 ASP 279 H 0.06 0.61 -0.08 -0.55 8.40 8.44 2iicA1 ASP 279 HA 0.05 0.01 0.33 -0.75 4.63 4.28 2iicA1 ASP 279 HB2 0.09 0.02 -0.17 -0.04 2.71 2.61 2iicA1 ASP 279 HB3 0.15 0.03 -0.06 -0.04 2.70 2.78 2iicA1 ILE 280 H 0.06 0.29 -0.65 -0.55 8.25 7.40 2iicA1 ILE 280 HA 0.47 0.03 0.48 -0.75 4.18 4.40 2iicA1 ILE 280 HB 0.06 0.10 0.11 -0.04 1.89 2.12 2iicA1 ILE 280 HG12 0.54 -0.06 -0.06 -0.04 1.49 1.87 2iicA1 ILE 280 HG13 0.15 0.20 0.00 -0.04 1.21 1.52 2iicA1 ILE 280 HG23 0.13 -0.03 -0.12 -0.04 0.93 0.87 2iicA1 ILE 280 HD13 -0.28 -0.04 -0.14 -0.04 0.88 0.38 2iicA1 LEU 281 H 0.06 0.39 -0.10 -0.55 8.37 8.18 2iicA1 LEU 281 HA 0.09 0.02 0.32 -0.75 4.35 4.02 2iicA1 LEU 281 HB2 0.03 0.09 0.21 -0.04 1.64 1.93 2iicA1 LEU 281 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 2iicA1 LEU 281 HG 0.02 0.06 0.07 -0.04 1.64 1.75 2iicA1 LEU 281 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2iicA1 LEU 281 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2iicA1 SER 282 H 0.03 0.37 -0.33 -0.55 8.46 8.00 2iicA1 SER 282 HA 0.01 0.09 0.54 -0.75 4.49 4.38 2iicA1 SER 282 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 2iicA1 SER 282 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.77 2iicA1 ARG 283 H -0.12 0.38 0.01 -0.55 8.46 8.17 2iicA1 ARG 283 HA -0.22 0.01 0.40 -0.75 4.34 3.79 2iicA1 ARG 283 HB2 -0.33 -0.03 0.13 -0.04 1.90 1.63 2iicA1 ARG 283 HB3 -0.79 0.11 0.17 -0.04 1.80 1.24 2iicA1 ARG 283 HG2 -0.91 -0.03 0.00 -0.04 1.67 0.69 2iicA1 ARG 283 HG3 -1.16 -0.12 -0.33 -0.04 1.67 0.02 2iicA1 ARG 283 HD2 -0.26 -0.11 0.10 -0.04 3.22 2.91 2iicA1 ARG 283 HD3 -0.27 0.15 0.08 -0.04 3.22 3.14 2iicA1 PHE 284 H -0.20 0.41 -0.25 -0.55 8.34 7.75 2iicA1 PHE 284 HA 0.07 -0.01 0.70 -0.75 4.62 4.63 2iicA1 PHE 284 HB2 0.06 0.13 0.17 -0.04 3.15 3.47 2iicA1 PHE 284 HB3 -0.02 -0.12 0.05 -0.04 3.06 2.93 2iicA1 PHE 284 HD2 -0.94 0.09 0.02 -0.04 7.28 6.41 2iicA1 PHE 284 HE2 -0.26 -0.02 -0.20 -0.04 7.38 6.86 2iicA1 PHE 284 HZ -0.38 0.01 -0.16 -0.04 7.32 6.76 2iicA1 GLN 285 H 0.14 0.33 0.05 -0.55 8.47 8.45 2iicA1 GLN 285 HA 0.15 0.19 0.70 -0.75 4.36 4.65 2iicA1 GLN 285 HB2 0.06 -0.03 0.01 -0.04 2.15 2.15 2iicA1 GLN 285 HB3 0.06 -0.08 0.09 -0.04 2.02 2.05 2iicA1 GLN 285 HG2 0.04 0.11 -0.33 -0.04 2.40 2.19 2iicA1 GLN 285 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 2iicA1 GLN 285 HE21 0.04 -0.09 0.01 -0.04 6.97 6.89 2iicA1 GLN 285 HE22 0.03 -0.04 0.03 -0.04 7.69 7.66 2iicA1 SER 286 H 0.34 0.02 -0.02 -0.55 8.46 8.25 2iicA1 SER 286 HA 0.04 -0.01 0.37 -0.75 4.49 4.13 2iicA1 SER 286 HB2 -0.14 0.03 0.10 -0.04 3.95 3.90 2iicA1 SER 286 HB3 -0.01 0.08 -0.07 -0.04 3.93 3.89 2iicA1 LYS 287 H -0.00 0.01 0.19 -0.55 8.42 8.07 2iicA1 LYS 287 HA 0.03 0.29 0.86 -0.75 4.32 4.75 2iicA1 LYS 287 HB2 0.00 -0.06 0.08 -0.04 1.87 1.85 2iicA1 LYS 287 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2iicA1 LYS 287 HG2 0.03 0.09 -0.07 -0.04 1.46 1.46 2iicA1 LYS 287 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2iicA1 LYS 287 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2iicA1 LYS 287 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 2iicA1 LYS 287 HE2 0.05 0.10 0.06 -0.04 2.99 3.16 2iicA1 LYS 287 HE3 0.05 0.29 -0.07 -0.04 2.99 3.23 2iicA1 GLU 288 H -0.05 -0.03 0.02 -0.55 8.60 8.00 2iicA1 GLU 288 HA -0.03 0.09 0.43 -0.75 4.29 4.02 2iicA1 GLU 288 HB2 -0.10 -0.07 -0.04 -0.04 2.09 1.85 2iicA1 GLU 288 HB3 -0.06 0.06 0.06 -0.04 1.99 2.01 2iicA1 GLU 288 HG2 -0.06 0.07 0.08 -0.04 2.34 2.39 2iicA1 GLU 288 HG3 -0.10 -0.08 0.11 -0.04 2.34 2.22 2iicA1 ALA 289 H -0.02 0.17 0.22 -0.55 8.40 8.22 2iicA1 ALA 289 HA -0.02 0.13 0.42 -0.75 4.34 4.12 2iicA1 ALA 289 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 2iicA1 ASN 290 H -0.02 0.14 -0.07 -0.55 8.53 8.03 2iicA1 ASN 290 HA -0.00 0.03 0.34 -0.75 4.76 4.38 2iicA1 ASN 290 HB2 0.02 0.14 0.23 -0.04 2.88 3.23 2iicA1 ASN 290 HB3 -0.01 0.04 0.16 -0.04 2.79 2.94 2iicA1 ASN 290 HD21 -0.05 -0.04 -0.01 -0.04 7.03 6.88 2iicA1 ASN 290 HD22 -0.02 0.19 0.12 -0.04 7.74 7.99 2iicA1 LYS 291 H -0.00 0.65 -0.68 -0.55 8.42 7.84 2iicA1 LYS 291 HA 0.17 0.08 0.96 -0.75 4.32 4.78 2iicA1 LYS 291 HB2 -0.14 0.06 -0.13 -0.04 1.87 1.61 2iicA1 LYS 291 HB3 -0.23 0.01 -0.04 -0.04 1.79 1.48 2iicA1 LYS 291 HG2 -0.30 0.01 -0.08 -0.04 1.46 1.05 2iicA1 LYS 291 HG3 -0.18 -0.07 -0.34 -0.04 1.46 0.83 2iicA1 LYS 291 HD2 -0.41 -0.06 -0.07 -0.04 1.69 1.11 2iicA1 LYS 291 HD3 -1.48 0.04 -0.07 -0.04 1.68 0.14 2iicA1 LYS 291 HE2 -0.33 -0.09 -0.20 -0.04 2.99 2.33 2iicA1 LYS 291 HE3 -0.38 0.06 -0.13 -0.04 2.99 2.50 2iicA1 VAL 292 H 0.04 0.40 0.04 -0.55 8.24 8.17 2iicA1 VAL 292 HA 0.12 0.27 0.28 -0.75 4.13 4.05 2iicA1 VAL 292 HB 0.01 0.08 0.15 -0.04 2.12 2.32 2iicA1 VAL 292 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.75 2iicA1 VAL 292 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 2iicA1 ASN 293 H 0.08 0.07 -0.28 -0.55 8.53 7.85 2iicA1 ASN 293 HA 0.13 0.26 0.77 -0.75 4.76 5.17 2iicA1 ASN 293 HB2 -0.16 -0.02 -0.11 -0.04 2.88 2.54 2iicA1 ASN 293 HB3 0.15 0.01 -0.02 -0.04 2.79 2.89 2iicA1 ASN 293 HD21 -0.15 0.03 -0.07 -0.04 7.03 6.80 2iicA1 ASN 293 HD22 -0.47 -0.02 -0.09 -0.04 7.74 7.13 2iicA1 PHE 294 H 0.45 0.28 -0.31 -0.55 8.34 8.21 2iicA1 PHE 294 HA 0.26 -0.02 0.27 -0.75 4.62 4.37 2iicA1 PHE 294 HB2 0.28 -0.09 0.02 -0.04 3.15 3.31 2iicA1 PHE 294 HB3 0.30 0.17 0.03 -0.04 3.06 3.52 2iicA1 PHE 294 HD2 -0.23 0.02 -0.24 -0.04 7.28 6.79 2iicA1 PHE 294 HE2 -0.78 0.02 -0.07 -0.04 7.38 6.51 2iicA1 PHE 294 HZ -0.17 0.07 -0.56 -0.04 7.32 6.63 2iicA1 ARG 295 H 0.30 0.30 -0.33 -0.55 8.46 8.17 2iicA1 ARG 295 HA 0.00 0.04 0.32 -0.75 4.34 3.94 2iicA1 ARG 295 HB2 0.26 0.34 0.17 -0.04 1.90 2.63 2iicA1 ARG 295 HB3 0.14 -0.05 0.07 -0.04 1.80 1.92 2iicA1 ARG 295 HG2 0.09 -0.13 -0.25 -0.04 1.67 1.34 2iicA1 ARG 295 HG3 0.19 0.04 -0.06 -0.04 1.67 1.80 2iicA1 ARG 295 HD2 0.10 -0.10 0.01 -0.04 3.22 3.19 2iicA1 ARG 295 HD3 0.16 0.25 -0.01 -0.04 3.22 3.58 2iicA1 ASP 296 H 0.09 0.23 -0.24 -0.55 8.40 7.93 2iicA1 ASP 296 HA 0.02 0.06 0.46 -0.75 4.63 4.42 2iicA1 ASP 296 HB2 0.09 0.05 0.07 -0.04 2.71 2.89 2iicA1 ASP 296 HB3 0.05 -0.02 0.01 -0.04 2.70 2.70 2iicA1 ALA 297 H 0.05 0.43 -0.10 -0.55 8.40 8.23 2iicA1 ALA 297 HA 0.11 0.04 0.43 -0.75 4.34 4.17 2iicA1 ALA 297 HB3 0.03 -0.00 0.01 -0.04 1.41 1.40 2iicA1 CYS 298 H -0.47 0.77 -0.12 -0.55 8.50 8.13 2iicA1 CYS 298 HA -0.17 -0.01 0.30 -0.75 4.58 3.95 2iicA1 CYS 298 HB2 -1.40 -0.04 0.03 -0.04 2.97 1.52 2iicA1 CYS 298 HB3 -0.44 0.19 0.13 -0.04 2.97 2.81 2iicA1 LEU 299 H -0.04 0.62 -0.04 -0.55 8.37 8.37 2iicA1 LEU 299 HA 0.09 -0.01 0.33 -0.75 4.35 4.00 2iicA1 LEU 299 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 2iicA1 LEU 299 HB3 0.01 -0.16 -0.10 -0.04 1.64 1.35 2iicA1 LEU 299 HG 0.02 0.18 -0.03 -0.04 1.64 1.77 2iicA1 LEU 299 HD13 0.01 0.00 -0.10 -0.04 0.93 0.81 2iicA1 LEU 299 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 2iicA1 MET 300 H 0.02 0.53 -0.38 -0.55 8.47 8.08 2iicA1 MET 300 HA -0.05 -0.05 0.48 -0.75 4.52 4.15 2iicA1 MET 300 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.16 2iicA1 MET 300 HB3 -0.05 0.16 0.21 -0.04 2.03 2.31 2iicA1 MET 300 HG2 -0.16 -0.05 -0.02 -0.04 2.63 2.36 2iicA1 MET 300 HG3 -0.14 0.01 -0.11 -0.04 2.56 2.28 2iicA1 MET 300 HE3 -0.81 -0.00 -0.08 -0.04 2.10 1.17 2iicA1 PHE 301 H 0.17 0.55 -0.00 -0.55 8.34 8.50 2iicA1 PHE 301 HA -0.23 0.07 0.33 -0.75 4.62 4.04 2iicA1 PHE 301 HB2 -0.44 0.08 0.04 -0.04 3.15 2.78 2iicA1 PHE 301 HB3 -0.87 -0.06 0.08 -0.04 3.06 2.16 2iicA1 PHE 301 HD2 -0.84 0.24 0.01 -0.04 7.28 6.65 2iicA1 PHE 301 HE2 -0.27 -0.08 -0.12 -0.04 7.38 6.87 2iicA1 PHE 301 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.15 2iicA1 TRP 302 H 0.15 0.23 -0.69 -0.55 7.97 7.10 2iicA1 TRP 302 HA 0.07 0.24 0.98 -0.75 4.62 5.15 2iicA1 TRP 302 HB2 -0.08 -0.01 0.01 -0.04 3.23 3.10 2iicA1 TRP 302 HB3 -0.03 -0.07 0.10 -0.04 3.23 3.18 2iicA1 TRP 302 HD1 -0.14 0.17 -0.17 -0.04 7.22 7.04 2iicA1 TRP 302 HE1 -0.17 -0.05 -0.07 -0.04 10.20 9.87 2iicA1 TRP 302 HE3 0.10 0.07 0.12 -0.04 7.59 7.84 2iicA1 TRP 302 HZ2 0.02 0.01 -0.29 -0.04 7.44 7.14 2iicA1 TRP 302 HZ3 0.08 0.09 -0.01 -0.04 7.13 7.25 2iicA1 TRP 302 HH2 0.13 -0.00 -0.18 -0.04 7.19 7.10 2iicA1 LYS 303 H 0.04 0.52 -0.04 -0.55 8.42 8.39 2iicA1 LYS 303 HA -0.02 0.03 0.39 -0.75 4.32 3.96 2iicA1 LYS 303 HB2 0.05 0.16 -0.03 -0.04 1.87 2.00 2iicA1 LYS 303 HB3 -0.01 -0.08 0.21 -0.04 1.79 1.88 2iicA1 LYS 303 HG2 -0.05 0.05 0.06 -0.04 1.46 1.47 2iicA1 LYS 303 HG3 -0.01 0.04 -0.21 -0.04 1.46 1.24 2iicA1 LYS 303 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2iicA1 LYS 303 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 2iicA1 LYS 303 HE2 -0.05 0.04 -0.02 -0.04 2.99 2.91 2iicA1 LYS 303 HE3 -0.05 -0.09 0.02 -0.04 2.99 2.83 2iicA1 LEU 304 H 0.03 0.44 -0.05 -0.55 8.37 8.24 2iicA1 LEU 304 HA -0.18 0.16 0.77 -0.75 4.35 4.35 2iicA1 LEU 304 HB2 -0.02 0.00 0.02 -0.04 1.64 1.61 2iicA1 LEU 304 HB3 -0.14 -0.09 0.01 -0.04 1.64 1.39 2iicA1 LEU 304 HG -0.00 0.33 -0.33 -0.04 1.64 1.59 2iicA1 LEU 304 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.58 2iicA1 LEU 304 HD23 -0.62 -0.03 -0.01 -0.04 0.89 0.19 2iicA1 ALA 305 H -0.02 0.26 -0.12 -0.55 8.40 7.98 2iicA1 ALA 305 HA -0.02 0.01 0.04 -0.75 4.34 3.62 2iicA1 ALA 305 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27