============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 5 1.000 2.062 29.268 15.110 -99.200 -91.000 TYR 11 0.840 12.076 28.498 11.029 -99.200 -91.000 TYR 14 0.840 10.253 25.604 7.264 -99.200 -91.000 HIS 26 0.900 -7.503 23.402 18.449 -99.200 -91.000 PHE 33 1.000 -3.818 30.435 13.200 -99.200 -91.000 HIS 34 0.900 -3.976 37.588 18.126 -99.200 -91.000 PHE 61 1.000 1.002 37.484 8.349 -99.200 -91.000 PHE 69 1.000 13.388 41.600 20.015 -99.200 -91.000 PHE 72 1.000 17.721 40.803 24.745 -99.200 -91.000 HIS 78 0.900 18.126 25.130 16.247 -99.200 -91.000 TYR 84 0.840 16.922 36.532 22.572 -99.200 -91.000 TYR 92 0.840 6.101 43.042 19.550 -99.200 -91.000 TYR 101 0.840 5.811 31.998 21.198 -99.200 -91.000 TRP 116 1.040 -8.375 29.081 25.412 -99.200 -91.000 TRP6 116 1.020 -6.997 30.920 24.824 -99.200 -91.000 TRP 124 1.040 5.239 36.523 36.524 -99.200 -91.000 TRP6 124 1.020 5.072 38.815 35.967 -99.200 -91.000 PHE 132 1.000 19.399 18.748 26.269 -99.200 -91.000 TYR 139 0.840 21.458 26.171 32.106 -99.200 -91.000 TYR 150 0.840 9.796 20.990 39.604 -99.200 -91.000 TYR 151 0.840 15.234 26.265 31.720 -99.200 -91.000 PHE 152 1.000 9.027 28.758 31.546 -99.200 -91.000 TRP 164 1.040 3.380 38.063 30.544 -99.200 -91.000 TRP6 164 1.020 5.026 37.532 28.929 -99.200 -91.000 HIS 167 0.900 4.223 43.344 36.496 -99.200 -91.000 PHE 170 1.000 13.527 45.433 25.110 -99.200 -91.000 TRP 176 1.040 17.334 36.954 34.457 -99.200 -91.000 TRP6 176 1.020 18.268 35.372 32.967 -99.200 -91.000 TYR 180 0.840 21.050 35.464 36.507 -99.200 -91.000 TYR 186 0.840 19.863 25.481 27.539 -99.200 -91.000 PHE 196 1.000 7.794 36.045 33.229 -99.200 -91.000 TYR 202 0.840 5.995 24.190 36.885 -99.200 -91.000 PHE 207 1.000 -2.482 20.228 26.547 -99.200 -91.000 PHE 209 1.000 5.774 12.863 23.371 -99.200 -91.000 TYR 214 0.840 10.070 8.573 20.773 -99.200 -91.000 PHE 216 1.000 13.492 11.207 30.746 -99.200 -91.000 HIS 223 0.900 13.655 17.566 40.615 -99.200 -91.000 TYR 228 0.840 10.277 16.695 37.165 -99.200 -91.000 HIS 242 0.900 9.144 22.922 20.622 -99.200 -91.000 TYR 243 0.840 8.464 17.205 15.357 -99.200 -91.000 TRP 250 1.040 11.864 22.792 8.669 -99.200 -91.000 TRP6 250 1.020 10.499 23.678 10.385 -99.200 -91.000 HIS 251 0.900 16.346 20.795 9.184 -99.200 -91.000 TRP 257 1.040 5.587 9.716 17.623 -99.200 -91.000 TRP6 257 1.020 4.073 11.428 18.232 -99.200 -91.000 PHE 262 1.000 6.633 20.472 7.732 -99.200 -91.000 TRP 276 1.040 6.221 29.419 0.597 -99.200 -91.000 TRP6 276 1.020 4.163 29.288 1.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss9A1 MET 1 HA -0.76 -0.07 0.20 -0.75 4.52 3.13 1ss9A1 MET 1 HB2 -2.03 -0.01 -0.07 -0.04 2.15 0.00 1ss9A1 MET 1 HB3 -2.17 -0.04 0.00 -0.04 2.03 -0.22 1ss9A1 MET 1 HG2 -0.69 0.01 -0.10 -0.04 2.63 1.81 1ss9A1 MET 1 HG3 -0.74 -0.02 -0.18 -0.04 2.56 1.58 1ss9A1 MET 1 HE3 -0.35 -0.05 -0.11 -0.04 2.10 1.55 1ss9A1 ASP 2 H -0.69 0.13 0.14 -0.55 8.40 7.43 1ss9A1 ASP 2 HA -0.11 0.28 1.02 -0.75 4.63 5.06 1ss9A1 ASP 2 HB2 0.15 0.03 0.29 -0.04 2.71 3.14 1ss9A1 ASP 2 HB3 0.08 -0.02 0.01 -0.04 2.70 2.73 1ss9A1 ILE 3 H -0.17 0.73 0.31 -0.55 8.25 8.56 1ss9A1 ILE 3 HA -0.16 0.17 0.97 -0.75 4.18 4.41 1ss9A1 ILE 3 HB -0.20 -0.02 -0.01 -0.04 1.89 1.63 1ss9A1 ILE 3 HG12 -0.46 0.02 -0.28 -0.04 1.49 0.73 1ss9A1 ILE 3 HG13 -0.33 0.01 -0.12 -0.04 1.21 0.73 1ss9A1 ILE 3 HG23 -0.27 -0.00 -0.16 -0.04 0.93 0.46 1ss9A1 ILE 3 HD13 -0.30 0.01 -0.12 -0.04 0.88 0.42 1ss9A1 VAL 4 H -0.19 0.65 0.31 -0.55 8.24 8.46 1ss9A1 VAL 4 HA 0.08 0.39 1.20 -0.75 4.13 5.04 1ss9A1 VAL 4 HB 0.07 -0.10 -0.02 -0.04 2.12 2.03 1ss9A1 VAL 4 HG13 0.18 0.01 -0.14 -0.04 0.97 0.98 1ss9A1 VAL 4 HG23 -0.02 -0.00 -0.25 -0.04 0.95 0.64 1ss9A1 PHE 5 H 0.15 0.56 0.39 -0.55 8.34 8.88 1ss9A1 PHE 5 HA -0.21 0.34 0.93 -0.75 4.62 4.92 1ss9A1 PHE 5 HB2 -0.04 -0.02 -0.03 -0.04 3.15 3.02 1ss9A1 PHE 5 HB3 -0.02 -0.07 -0.11 -0.04 3.06 2.82 1ss9A1 PHE 5 HD2 -0.08 -0.00 -0.15 -0.04 7.28 7.00 1ss9A1 PHE 5 HE2 0.01 0.11 -0.22 -0.04 7.38 7.23 1ss9A1 PHE 5 HZ 0.04 0.08 -0.26 -0.04 7.32 7.14 1ss9A1 ALA 6 H 0.23 0.30 0.20 -0.55 8.40 8.58 1ss9A1 ALA 6 HA 0.17 0.18 1.04 -0.75 4.34 4.97 1ss9A1 ALA 6 HB3 0.27 0.01 0.01 -0.04 1.41 1.65 1ss9A1 ALA 7 H 0.11 0.70 0.29 -0.55 8.40 8.95 1ss9A1 ALA 7 HA 0.07 0.03 0.47 -0.75 4.34 4.15 1ss9A1 ALA 7 HB3 0.10 0.04 -0.13 -0.04 1.41 1.37 1ss9A1 ASP 8 H 0.02 0.13 0.12 -0.55 8.40 8.12 1ss9A1 ASP 8 HA 0.03 0.10 0.66 -0.75 4.63 4.67 1ss9A1 ASP 8 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1ss9A1 ASP 8 HB3 0.02 0.12 0.00 -0.04 2.70 2.81 1ss9A1 ASP 9 H 0.01 0.31 -0.15 -0.55 8.40 8.02 1ss9A1 ASP 9 HA -0.00 -0.01 0.31 -0.75 4.63 4.17 1ss9A1 ASP 9 HB2 0.00 0.41 0.22 -0.04 2.71 3.31 1ss9A1 ASP 9 HB3 0.00 0.02 0.10 -0.04 2.70 2.79 1ss9A1 ASN 10 H 0.01 0.06 -0.26 -0.55 8.53 7.79 1ss9A1 ASN 10 HA -0.03 0.12 0.40 -0.75 4.76 4.49 1ss9A1 ASN 10 HB2 0.03 -0.01 0.09 -0.04 2.88 2.95 1ss9A1 ASN 10 HB3 0.04 -0.05 0.01 -0.04 2.79 2.76 1ss9A1 ASN 10 HD21 0.23 0.07 -0.02 -0.04 7.03 7.27 1ss9A1 ASN 10 HD22 0.11 -0.04 -0.06 -0.04 7.74 7.71 1ss9A1 TYR 11 H 0.10 0.22 -0.22 -0.55 8.29 7.84 1ss9A1 TYR 11 HA -0.34 0.23 0.80 -0.75 4.56 4.50 1ss9A1 TYR 11 HB2 -0.02 -0.12 0.13 -0.04 3.06 3.01 1ss9A1 TYR 11 HB3 -0.05 0.00 0.14 -0.04 2.98 3.03 1ss9A1 TYR 11 HD2 0.08 -0.03 -0.20 -0.04 7.15 6.95 1ss9A1 TYR 11 HE2 0.29 0.01 -0.01 -0.04 6.85 7.10 1ss9A1 ALA 12 H -0.16 0.48 -0.33 -0.55 8.40 7.84 1ss9A1 ALA 12 HA -0.12 0.03 0.25 -0.75 4.34 3.75 1ss9A1 ALA 12 HB3 -0.04 0.01 0.02 -0.04 1.41 1.37 1ss9A1 ALA 13 H -0.94 0.18 -0.15 -0.55 8.40 6.95 1ss9A1 ALA 13 HA -2.10 0.12 0.42 -0.75 4.34 2.02 1ss9A1 ALA 13 HB3 -1.77 0.03 0.03 -0.04 1.41 -0.34 1ss9A1 TYR 14 H -0.96 0.08 -0.34 -0.55 8.29 6.52 1ss9A1 TYR 14 HA -0.35 0.12 0.47 -0.75 4.56 4.05 1ss9A1 TYR 14 HB2 -0.87 0.03 0.08 -0.04 3.06 2.26 1ss9A1 TYR 14 HB3 -0.87 0.05 0.00 -0.04 2.98 2.11 1ss9A1 TYR 14 HD2 -1.23 -0.02 -0.03 -0.04 7.15 5.83 1ss9A1 TYR 14 HE2 -0.66 0.14 -0.01 -0.04 6.85 6.28 1ss9A1 LEU 15 H -0.29 0.62 -0.06 -0.55 8.37 8.09 1ss9A1 LEU 15 HA -0.42 0.01 0.37 -0.75 4.35 3.55 1ss9A1 LEU 15 HB2 -0.16 -0.10 -0.03 -0.04 1.64 1.30 1ss9A1 LEU 15 HB3 -0.18 0.14 0.10 -0.04 1.64 1.66 1ss9A1 LEU 15 HG -0.25 0.08 -0.47 -0.04 1.64 0.97 1ss9A1 LEU 15 HD13 -0.57 -0.02 -0.11 -0.04 0.93 0.19 1ss9A1 LEU 15 HD23 0.04 -0.03 -0.17 -0.04 0.89 0.69 1ss9A1 CYS 16 H -0.32 0.35 -0.41 -0.55 8.50 7.57 1ss9A1 CYS 16 HA -0.17 0.00 0.32 -0.75 4.58 3.98 1ss9A1 CYS 16 HB2 -0.07 -0.05 0.11 -0.04 2.97 2.92 1ss9A1 CYS 16 HB3 -0.27 0.22 0.15 -0.04 2.97 3.03 1ss9A1 VAL 17 H -0.21 0.34 -0.11 -0.55 8.24 7.71 1ss9A1 VAL 17 HA -0.14 0.06 0.39 -0.75 4.13 3.69 1ss9A1 VAL 17 HB -0.04 0.04 0.17 -0.04 2.12 2.25 1ss9A1 VAL 17 HG13 -0.55 -0.01 -0.09 -0.04 0.97 0.28 1ss9A1 VAL 17 HG23 -0.39 0.06 0.03 -0.04 0.95 0.61 1ss9A1 ALA 18 H -0.09 0.59 -0.01 -0.55 8.40 8.34 1ss9A1 ALA 18 HA 0.12 0.04 0.49 -0.75 4.34 4.23 1ss9A1 ALA 18 HB3 -0.07 0.03 0.15 -0.04 1.41 1.48 1ss9A1 ALA 19 H -0.28 0.52 -0.33 -0.55 8.40 7.76 1ss9A1 ALA 19 HA 0.09 -0.02 0.38 -0.75 4.34 4.03 1ss9A1 ALA 19 HB3 -0.61 0.03 0.05 -0.04 1.41 0.84 1ss9A1 LYS 20 H -0.07 0.58 -0.05 -0.55 8.42 8.33 1ss9A1 LYS 20 HA 0.07 -0.02 0.43 -0.75 4.32 4.04 1ss9A1 LYS 20 HB2 -0.03 0.11 0.12 -0.04 1.87 2.03 1ss9A1 LYS 20 HB3 -0.02 0.05 0.07 -0.04 1.79 1.85 1ss9A1 LYS 20 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1ss9A1 LYS 20 HG3 0.03 -0.09 0.10 -0.04 1.46 1.47 1ss9A1 LYS 20 HD2 0.00 0.04 0.04 -0.04 1.69 1.74 1ss9A1 LYS 20 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1ss9A1 LYS 20 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1ss9A1 LYS 20 HE3 0.02 -0.07 0.09 -0.04 2.99 2.98 1ss9A1 SER 21 H 0.06 0.52 -0.18 -0.55 8.46 8.31 1ss9A1 SER 21 HA 0.07 0.02 0.36 -0.75 4.49 4.18 1ss9A1 SER 21 HB2 0.10 0.05 0.05 -0.04 3.95 4.11 1ss9A1 SER 21 HB3 0.08 0.07 0.12 -0.04 3.93 4.15 1ss9A1 VAL 22 H 0.20 0.39 -0.35 -0.55 8.24 7.94 1ss9A1 VAL 22 HA 0.23 -0.01 0.35 -0.75 4.13 3.95 1ss9A1 VAL 22 HB 0.42 0.24 0.13 -0.04 2.12 2.87 1ss9A1 VAL 22 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 1ss9A1 VAL 22 HG23 0.29 0.06 0.03 -0.04 0.95 1.29 1ss9A1 GLU 23 H 0.22 0.36 -0.16 -0.55 8.60 8.48 1ss9A1 GLU 23 HA 0.11 0.06 0.42 -0.75 4.29 4.12 1ss9A1 GLU 23 HB2 0.12 0.16 0.19 -0.04 2.09 2.51 1ss9A1 GLU 23 HB3 0.09 -0.04 0.03 -0.04 1.99 2.02 1ss9A1 GLU 23 HG2 0.15 -0.01 0.08 -0.04 2.34 2.52 1ss9A1 GLU 23 HG3 0.37 0.17 0.08 -0.04 2.34 2.92 1ss9A1 ALA 24 H 0.09 0.60 -0.13 -0.55 8.40 8.42 1ss9A1 ALA 24 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 1ss9A1 ALA 24 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1ss9A1 ALA 25 H 0.10 0.39 -0.51 -0.55 8.40 7.84 1ss9A1 ALA 25 HA -0.08 0.07 0.53 -0.75 4.34 4.11 1ss9A1 ALA 25 HB3 -0.05 0.00 -0.22 -0.04 1.41 1.10 1ss9A1 HIS 26 H 0.10 0.46 -0.57 -0.55 8.41 7.85 1ss9A1 HIS 26 HA -0.02 0.04 0.81 -0.75 4.63 4.71 1ss9A1 HIS 26 HB2 -0.06 0.13 0.16 -0.04 3.26 3.45 1ss9A1 HIS 26 HB3 -0.08 -0.16 0.14 -0.04 3.20 3.07 1ss9A1 HIS 26 HD2 -0.07 -0.06 0.04 -0.04 6.97 6.83 1ss9A1 HIS 26 HE1 0.01 0.04 -0.12 -0.04 7.75 7.65 1ss9A1 PRO 27 HA 0.02 0.13 0.46 -0.51 4.44 4.54 1ss9A1 PRO 27 HB2 0.00 -0.03 0.00 -0.04 2.28 2.22 1ss9A1 PRO 27 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1ss9A1 PRO 27 HG2 -0.00 -0.09 0.05 -0.04 2.03 1.95 1ss9A1 PRO 27 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1ss9A1 PRO 27 HD2 -0.05 0.12 -0.16 -0.04 3.68 3.56 1ss9A1 PRO 27 HD3 -0.02 0.37 -0.16 -0.04 3.65 3.80 1ss9A1 ASP 28 H 0.02 0.05 -0.24 -0.55 8.40 7.68 1ss9A1 ASP 28 HA -0.00 0.26 0.97 -0.75 4.63 5.11 1ss9A1 ASP 28 HB2 0.00 -0.02 -0.05 -0.04 2.71 2.60 1ss9A1 ASP 28 HB3 0.01 -0.02 0.01 -0.04 2.70 2.65 1ss9A1 THR 29 H 0.02 0.37 -0.25 -0.55 8.28 7.88 1ss9A1 THR 29 HA -0.04 0.16 1.04 -0.75 4.39 4.80 1ss9A1 THR 29 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1ss9A1 THR 29 HG23 -0.20 0.01 -0.19 -0.04 1.22 0.80 1ss9A1 GLU 30 H -0.09 0.11 0.11 -0.55 8.60 8.18 1ss9A1 GLU 30 HA -0.10 0.04 0.50 -0.75 4.29 3.97 1ss9A1 GLU 30 HB2 -0.07 -0.04 0.12 -0.04 2.09 2.06 1ss9A1 GLU 30 HB3 -0.11 0.04 0.15 -0.04 1.99 2.03 1ss9A1 GLU 30 HG2 -0.06 -0.04 -0.04 -0.04 2.34 2.15 1ss9A1 GLU 30 HG3 -0.10 0.06 -0.16 -0.04 2.34 2.09 1ss9A1 ILE 31 H -0.20 0.15 0.23 -0.55 8.25 7.88 1ss9A1 ILE 31 HA -0.45 0.33 0.78 -0.75 4.18 4.09 1ss9A1 ILE 31 HB -0.43 -0.08 0.17 -0.04 1.89 1.51 1ss9A1 ILE 31 HG12 -0.21 0.23 0.00 -0.04 1.49 1.47 1ss9A1 ILE 31 HG13 -0.19 -0.04 -0.10 -0.04 1.21 0.84 1ss9A1 ILE 31 HG23 -1.08 -0.03 -0.22 -0.04 0.93 -0.44 1ss9A1 ILE 31 HD13 -0.56 0.00 -0.18 -0.04 0.88 0.11 1ss9A1 ARG 32 H -0.39 0.90 0.40 -0.55 8.46 8.83 1ss9A1 ARG 32 HA -0.27 0.16 0.93 -0.75 4.34 4.39 1ss9A1 ARG 32 HB2 -0.13 0.01 0.16 -0.04 1.90 1.90 1ss9A1 ARG 32 HB3 -0.24 -0.05 -0.03 -0.04 1.80 1.44 1ss9A1 ARG 32 HG2 -0.11 -0.04 -0.06 -0.04 1.67 1.42 1ss9A1 ARG 32 HG3 -0.15 0.01 -0.29 -0.04 1.67 1.19 1ss9A1 ARG 32 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.00 1ss9A1 ARG 32 HD3 -0.10 0.15 -0.11 -0.04 3.22 3.11 1ss9A1 PHE 33 H -0.16 0.88 0.32 -0.55 8.34 8.83 1ss9A1 PHE 33 HA -0.09 0.19 0.83 -0.75 4.62 4.79 1ss9A1 PHE 33 HB2 -0.14 0.09 0.32 -0.04 3.15 3.38 1ss9A1 PHE 33 HB3 -0.08 -0.11 -0.05 -0.04 3.06 2.77 1ss9A1 PHE 33 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 1ss9A1 PHE 33 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.33 1ss9A1 PHE 33 HZ 0.05 0.18 0.03 -0.04 7.32 7.54 1ss9A1 HIS 34 H 0.21 0.74 0.38 -0.55 8.41 9.19 1ss9A1 HIS 34 HA 0.00 0.18 0.90 -0.75 4.63 4.96 1ss9A1 HIS 34 HB2 0.04 -0.07 0.14 -0.04 3.26 3.34 1ss9A1 HIS 34 HB3 0.04 -0.01 -0.01 -0.04 3.20 3.17 1ss9A1 HIS 34 HD2 -0.05 0.20 -0.09 -0.04 6.97 6.99 1ss9A1 HIS 34 HE1 0.01 -0.02 -0.13 -0.04 7.75 7.56 1ss9A1 VAL 35 H -0.07 0.64 0.28 -0.55 8.24 8.55 1ss9A1 VAL 35 HA 0.10 0.28 1.07 -0.75 4.13 4.83 1ss9A1 VAL 35 HB -0.38 -0.06 0.04 -0.04 2.12 1.69 1ss9A1 VAL 35 HG13 0.15 -0.03 -0.34 -0.04 0.97 0.71 1ss9A1 VAL 35 HG23 -0.24 0.01 -0.24 -0.04 0.95 0.45 1ss9A1 LEU 36 H 0.12 0.78 0.42 -0.55 8.37 9.14 1ss9A1 LEU 36 HA -0.04 0.23 0.68 -0.75 4.35 4.47 1ss9A1 LEU 36 HB2 0.10 -0.18 0.28 -0.04 1.64 1.80 1ss9A1 LEU 36 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1ss9A1 LEU 36 HG 0.17 0.14 -0.06 -0.04 1.64 1.85 1ss9A1 LEU 36 HD13 0.23 -0.02 -0.26 -0.04 0.93 0.84 1ss9A1 LEU 36 HD23 0.05 0.02 -0.17 -0.04 0.89 0.74 1ss9A1 ASP 37 H 0.05 0.89 0.29 -0.55 8.40 9.08 1ss9A1 ASP 37 HA 0.11 0.16 0.77 -0.75 4.63 4.92 1ss9A1 ASP 37 HB2 0.29 0.05 -0.07 -0.04 2.71 2.94 1ss9A1 ASP 37 HB3 0.10 0.07 -0.04 -0.04 2.70 2.79 1ss9A1 ALA 38 H 0.06 0.60 0.32 -0.55 8.40 8.83 1ss9A1 ALA 38 HA 0.05 0.36 0.90 -0.75 4.34 4.89 1ss9A1 ALA 38 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 1ss9A1 GLY 39 H 0.02 0.06 -0.25 -0.55 8.43 7.72 1ss9A1 GLY 39 HA2 0.01 0.12 0.23 -0.51 4.01 3.86 1ss9A1 GLY 39 HA3 0.02 0.21 1.04 -0.51 4.01 4.77 1ss9A1 ILE 40 H -0.01 0.06 0.04 -0.55 8.25 7.79 1ss9A1 ILE 40 HA -0.02 -0.01 0.57 -0.75 4.18 3.97 1ss9A1 ILE 40 HB -0.14 0.06 0.00 -0.04 1.89 1.77 1ss9A1 ILE 40 HG12 0.03 -0.04 -0.55 -0.04 1.49 0.89 1ss9A1 ILE 40 HG13 0.04 -0.16 -0.08 -0.04 1.21 0.97 1ss9A1 ILE 40 HG23 -0.06 0.05 -0.18 -0.04 0.93 0.70 1ss9A1 ILE 40 HD13 0.18 0.05 -0.21 -0.04 0.88 0.86 1ss9A1 SER 41 H -0.02 0.09 0.21 -0.55 8.46 8.19 1ss9A1 SER 41 HA -0.05 0.17 0.38 -0.75 4.49 4.25 1ss9A1 SER 41 HB2 -0.03 0.02 0.18 -0.04 3.95 4.08 1ss9A1 SER 41 HB3 -0.02 0.14 0.18 -0.04 3.93 4.19 1ss9A1 GLU 42 H -0.06 0.21 0.19 -0.55 8.60 8.40 1ss9A1 GLU 42 HA -0.13 0.15 0.42 -0.75 4.29 3.97 1ss9A1 GLU 42 HB2 -0.06 0.06 0.14 -0.04 2.09 2.19 1ss9A1 GLU 42 HB3 -0.05 -0.03 0.10 -0.04 1.99 1.97 1ss9A1 GLU 42 HG2 -0.07 0.02 0.08 -0.04 2.34 2.33 1ss9A1 GLU 42 HG3 -0.04 0.06 0.02 -0.04 2.34 2.33 1ss9A1 ALA 43 H -0.06 0.03 -0.19 -0.55 8.40 7.64 1ss9A1 ALA 43 HA -0.08 0.18 0.44 -0.75 4.34 4.12 1ss9A1 ALA 43 HB3 -0.07 0.01 0.05 -0.04 1.41 1.37 1ss9A1 ASN 44 H -0.03 -0.02 -0.30 -0.55 8.53 7.63 1ss9A1 ASN 44 HA 0.11 0.11 0.39 -0.75 4.76 4.61 1ss9A1 ASN 44 HB2 0.01 -0.02 0.10 -0.04 2.88 2.92 1ss9A1 ASN 44 HB3 0.12 0.02 -0.04 -0.04 2.79 2.85 1ss9A1 ASN 44 HD21 0.41 0.04 -0.05 -0.04 7.03 7.39 1ss9A1 ASN 44 HD22 0.68 0.05 -0.03 -0.04 7.74 8.40 1ss9A1 ARG 45 H -0.18 0.53 -0.18 -0.55 8.46 8.07 1ss9A1 ARG 45 HA -0.19 0.06 0.49 -0.75 4.34 3.94 1ss9A1 ARG 45 HB2 -1.01 0.06 -0.03 -0.04 1.90 0.88 1ss9A1 ARG 45 HB3 -1.62 -0.06 -0.01 -0.04 1.80 0.06 1ss9A1 ARG 45 HG2 -0.28 0.27 0.09 -0.04 1.67 1.70 1ss9A1 ARG 45 HG3 -0.29 0.07 0.01 -0.04 1.67 1.43 1ss9A1 ARG 45 HD2 -0.52 -0.07 -0.12 -0.04 3.22 2.47 1ss9A1 ARG 45 HD3 -0.24 -0.04 -0.18 -0.04 3.22 2.72 1ss9A1 ALA 46 H -0.10 0.27 -0.45 -0.55 8.40 7.58 1ss9A1 ALA 46 HA -0.01 0.11 0.46 -0.75 4.34 4.14 1ss9A1 ALA 46 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 1ss9A1 ALA 47 H -0.09 0.39 -0.12 -0.55 8.40 8.04 1ss9A1 ALA 47 HA -0.18 0.07 0.41 -0.75 4.34 3.88 1ss9A1 ALA 47 HB3 -0.59 0.01 0.04 -0.04 1.41 0.83 1ss9A1 VAL 48 H 0.16 0.30 -0.35 -0.55 8.24 7.80 1ss9A1 VAL 48 HA 0.30 0.05 0.37 -0.75 4.13 4.09 1ss9A1 VAL 48 HB 0.34 0.05 0.11 -0.04 2.12 2.57 1ss9A1 VAL 48 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.75 1ss9A1 VAL 48 HG23 0.25 0.09 0.01 -0.04 0.95 1.26 1ss9A1 ALA 49 H 0.17 0.46 -0.11 -0.55 8.40 8.38 1ss9A1 ALA 49 HA 0.07 -0.04 0.28 -0.75 4.34 3.89 1ss9A1 ALA 49 HB3 0.13 0.04 0.12 -0.04 1.41 1.65 1ss9A1 ALA 50 H 0.02 0.31 -0.57 -0.55 8.40 7.62 1ss9A1 ALA 50 HA 0.00 0.04 0.30 -0.75 4.34 3.93 1ss9A1 ALA 50 HB3 -0.05 0.02 0.07 -0.04 1.41 1.42 1ss9A1 ASN 51 H 0.04 0.48 -0.25 -0.55 8.53 8.25 1ss9A1 ASN 51 HA 0.01 -0.03 0.65 -0.75 4.76 4.64 1ss9A1 ASN 51 HB2 0.08 0.16 0.17 -0.04 2.88 3.25 1ss9A1 ASN 51 HB3 0.04 -0.05 0.16 -0.04 2.79 2.91 1ss9A1 ASN 51 HD21 0.06 0.48 0.19 -0.04 7.03 7.72 1ss9A1 ASN 51 HD22 0.27 -0.04 0.05 -0.04 7.74 7.98 1ss9A1 LEU 52 H 0.03 0.33 -0.45 -0.55 8.37 7.73 1ss9A1 LEU 52 HA 0.04 0.19 0.85 -0.75 4.35 4.68 1ss9A1 LEU 52 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 1ss9A1 LEU 52 HB3 0.11 -0.11 0.13 -0.04 1.64 1.73 1ss9A1 LEU 52 HG -0.02 0.20 -0.13 -0.04 1.64 1.65 1ss9A1 LEU 52 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.56 1ss9A1 LEU 52 HD23 -0.07 0.03 -0.20 -0.04 0.89 0.60 1ss9A1 ARG 53 H 0.08 0.14 0.15 -0.55 8.46 8.28 1ss9A1 ARG 53 HA 0.03 0.11 0.54 -0.75 4.34 4.26 1ss9A1 ARG 53 HB2 0.05 0.02 0.18 -0.04 1.90 2.11 1ss9A1 ARG 53 HB3 0.02 0.00 0.05 -0.04 1.80 1.83 1ss9A1 ARG 53 HG2 0.02 0.01 0.08 -0.04 1.67 1.74 1ss9A1 ARG 53 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1ss9A1 ARG 53 HD2 0.03 0.07 0.02 -0.04 3.22 3.31 1ss9A1 ARG 53 HD3 0.06 -0.04 0.07 -0.04 3.22 3.28 1ss9A1 GLY 54 H 0.01 0.20 0.21 -0.55 8.43 8.31 1ss9A1 GLY 54 HA2 0.01 0.08 0.36 -0.51 4.01 3.94 1ss9A1 GLY 54 HA3 0.01 0.02 0.47 -0.51 4.01 4.00 1ss9A1 GLY 55 H 0.02 0.21 -0.20 -0.55 8.43 7.91 1ss9A1 GLY 55 HA2 0.01 0.16 0.28 -0.51 4.01 3.95 1ss9A1 GLY 55 HA3 0.01 -0.01 0.39 -0.51 4.01 3.88 1ss9A1 GLY 56 H 0.03 0.21 -0.61 -0.55 8.43 7.51 1ss9A1 GLY 56 HA2 0.05 -0.07 0.22 -0.51 4.01 3.70 1ss9A1 GLY 56 HA3 0.05 0.01 0.59 -0.51 4.01 4.15 1ss9A1 GLY 57 H 0.03 0.16 -0.01 -0.55 8.43 8.06 1ss9A1 GLY 57 HA2 0.02 0.10 0.49 -0.51 4.01 4.11 1ss9A1 GLY 57 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 1ss9A1 ASN 58 H 0.03 0.13 -0.11 -0.55 8.53 8.04 1ss9A1 ASN 58 HA -0.04 0.24 0.97 -0.75 4.76 5.17 1ss9A1 ASN 58 HB2 -0.02 -0.04 0.20 -0.04 2.88 2.98 1ss9A1 ASN 58 HB3 -0.12 0.12 0.46 -0.04 2.79 3.20 1ss9A1 ASN 58 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.84 1ss9A1 ASN 58 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 1ss9A1 ILE 59 H -0.00 0.44 -0.41 -0.55 8.25 7.73 1ss9A1 ILE 59 HA -0.03 0.30 0.76 -0.75 4.18 4.45 1ss9A1 ILE 59 HB 0.09 0.03 -0.22 -0.04 1.89 1.75 1ss9A1 ILE 59 HG12 -0.61 -0.06 -0.38 -0.04 1.49 0.40 1ss9A1 ILE 59 HG13 -0.19 0.01 -0.13 -0.04 1.21 0.87 1ss9A1 ILE 59 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 1ss9A1 ILE 59 HD13 -0.38 -0.02 -0.18 -0.04 0.88 0.26 1ss9A1 ARG 60 H -0.17 0.60 0.25 -0.55 8.46 8.59 1ss9A1 ARG 60 HA 0.01 0.15 0.89 -0.75 4.34 4.64 1ss9A1 ARG 60 HB2 -0.02 0.06 -0.04 -0.04 1.90 1.86 1ss9A1 ARG 60 HB3 -0.05 0.01 0.12 -0.04 1.80 1.84 1ss9A1 ARG 60 HG2 0.06 -0.03 -0.30 -0.04 1.67 1.36 1ss9A1 ARG 60 HG3 0.07 0.00 0.04 -0.04 1.67 1.73 1ss9A1 ARG 60 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.21 1ss9A1 ARG 60 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 1ss9A1 PHE 61 H 0.26 0.19 0.13 -0.55 8.34 8.37 1ss9A1 PHE 61 HA 0.04 0.13 0.89 -0.75 4.62 4.92 1ss9A1 PHE 61 HB2 0.02 0.00 0.13 -0.04 3.15 3.26 1ss9A1 PHE 61 HB3 0.02 -0.05 -0.04 -0.04 3.06 2.94 1ss9A1 PHE 61 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 1ss9A1 PHE 61 HE2 0.00 0.06 -0.09 -0.04 7.38 7.31 1ss9A1 PHE 61 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1ss9A1 ILE 62 H 0.10 1.05 0.44 -0.55 8.25 9.29 1ss9A1 ILE 62 HA 0.08 0.14 0.91 -0.75 4.18 4.55 1ss9A1 ILE 62 HB -0.01 -0.11 0.12 -0.04 1.89 1.85 1ss9A1 ILE 62 HG12 0.11 0.01 -0.14 -0.04 1.49 1.43 1ss9A1 ILE 62 HG13 0.09 0.02 -0.07 -0.04 1.21 1.21 1ss9A1 ILE 62 HG23 0.08 0.06 0.01 -0.04 0.93 1.05 1ss9A1 ILE 62 HD13 0.17 0.08 -0.10 -0.04 0.88 0.98 1ss9A1 ASP 63 H 0.05 0.17 0.18 -0.55 8.40 8.25 1ss9A1 ASP 63 HA 0.02 0.10 0.64 -0.75 4.63 4.63 1ss9A1 ASP 63 HB2 0.04 0.01 0.17 -0.04 2.71 2.88 1ss9A1 ASP 63 HB3 0.03 0.01 -0.03 -0.04 2.70 2.66 1ss9A1 VAL 64 H -0.01 0.59 0.39 -0.55 8.24 8.66 1ss9A1 VAL 64 HA -0.00 0.18 0.77 -0.75 4.13 4.32 1ss9A1 VAL 64 HB 0.05 -0.04 -0.06 -0.04 2.12 2.04 1ss9A1 VAL 64 HG13 -1.00 0.05 -0.26 -0.04 0.97 -0.28 1ss9A1 VAL 64 HG23 0.02 0.01 -0.41 -0.04 0.95 0.52 1ss9A1 ASN 65 H 0.12 0.21 0.08 -0.55 8.53 8.38 1ss9A1 ASN 65 HA 0.05 0.27 0.96 -0.75 4.76 5.29 1ss9A1 ASN 65 HB2 0.00 0.09 0.02 -0.04 2.88 2.96 1ss9A1 ASN 65 HB3 -0.06 -0.00 0.15 -0.04 2.79 2.84 1ss9A1 ASN 65 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 1ss9A1 ASN 65 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.72 1ss9A1 PRO 66 HA 0.45 0.09 0.36 -0.51 4.44 4.82 1ss9A1 PRO 66 HB2 0.13 0.03 -0.02 -0.04 2.28 2.38 1ss9A1 PRO 66 HB3 0.14 -0.01 0.06 -0.04 2.02 2.17 1ss9A1 PRO 66 HG2 0.06 0.00 0.10 -0.04 2.03 2.15 1ss9A1 PRO 66 HG3 0.06 0.15 0.12 -0.04 2.03 2.32 1ss9A1 PRO 66 HD2 0.06 0.13 0.31 -0.04 3.68 4.13 1ss9A1 PRO 66 HD3 0.09 0.21 0.16 -0.04 3.65 4.07 1ss9A1 GLU 67 H 0.02 0.15 -0.25 -0.55 8.60 7.98 1ss9A1 GLU 67 HA -0.00 0.08 0.37 -0.75 4.29 3.99 1ss9A1 GLU 67 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1ss9A1 GLU 67 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1ss9A1 GLU 67 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.22 1ss9A1 GLU 67 HG3 -0.09 0.04 -0.44 -0.04 2.34 1.81 1ss9A1 ASP 68 H -0.25 0.39 -0.65 -0.55 8.40 7.34 1ss9A1 ASP 68 HA -0.36 0.07 0.35 -0.75 4.63 3.93 1ss9A1 ASP 68 HB2 -1.39 0.15 0.08 -0.04 2.71 1.50 1ss9A1 ASP 68 HB3 -1.19 -0.01 -0.01 -0.04 2.70 1.45 1ss9A1 PHE 69 H -0.23 0.43 -0.29 -0.55 8.34 7.69 1ss9A1 PHE 69 HA -0.66 0.19 0.80 -0.75 4.62 4.21 1ss9A1 PHE 69 HB2 -0.03 0.05 0.02 -0.04 3.15 3.15 1ss9A1 PHE 69 HB3 -0.35 -0.03 0.10 -0.04 3.06 2.74 1ss9A1 PHE 69 HD2 0.13 0.09 -0.05 -0.04 7.28 7.41 1ss9A1 PHE 69 HE2 0.14 -0.02 -0.19 -0.04 7.38 7.27 1ss9A1 PHE 69 HZ 0.23 -0.01 -0.10 -0.04 7.32 7.41 1ss9A1 ALA 70 H -0.11 0.36 -0.35 -0.55 8.40 7.75 1ss9A1 ALA 70 HA 0.02 0.01 0.27 -0.75 4.34 3.89 1ss9A1 ALA 70 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 1ss9A1 GLY 71 H -0.18 0.04 -0.59 -0.55 8.43 7.15 1ss9A1 GLY 71 HA2 0.03 0.12 0.57 -0.51 4.01 4.22 1ss9A1 GLY 71 HA3 0.01 -0.02 0.22 -0.51 4.01 3.71 1ss9A1 PHE 72 H -0.09 0.64 -0.06 -0.55 8.34 8.28 1ss9A1 PHE 72 HA -0.09 0.12 0.59 -0.75 4.62 4.49 1ss9A1 PHE 72 HB2 -0.72 0.06 0.11 -0.04 3.15 2.56 1ss9A1 PHE 72 HB3 -0.98 -0.05 0.00 -0.04 3.06 1.98 1ss9A1 PHE 72 HD2 -0.58 -0.01 -0.18 -0.04 7.28 6.47 1ss9A1 PHE 72 HE2 0.12 0.00 -0.06 -0.04 7.38 7.41 1ss9A1 PHE 72 HZ -0.15 0.00 -0.11 -0.04 7.32 7.02 1ss9A1 PRO 73 HA 0.12 0.06 0.39 -0.51 4.44 4.51 1ss9A1 PRO 73 HB2 0.12 -0.09 -0.02 -0.04 2.28 2.26 1ss9A1 PRO 73 HB3 0.09 0.15 0.12 -0.04 2.02 2.34 1ss9A1 PRO 73 HG2 0.23 -0.16 0.08 -0.04 2.03 2.14 1ss9A1 PRO 73 HG3 0.12 0.11 0.09 -0.04 2.03 2.31 1ss9A1 PRO 73 HD2 0.03 0.00 0.22 -0.04 3.68 3.89 1ss9A1 PRO 73 HD3 0.09 0.27 0.24 -0.04 3.65 4.21 1ss9A1 LEU 74 H 0.12 0.20 0.01 -0.55 8.37 8.16 1ss9A1 LEU 74 HA 0.18 0.08 0.67 -0.75 4.35 4.53 1ss9A1 LEU 74 HB2 0.18 0.12 -0.16 -0.04 1.64 1.74 1ss9A1 LEU 74 HB3 0.11 0.02 0.12 -0.04 1.64 1.84 1ss9A1 LEU 74 HG 0.11 0.04 -0.09 -0.04 1.64 1.66 1ss9A1 LEU 74 HD13 0.12 -0.05 -0.03 -0.04 0.93 0.93 1ss9A1 LEU 74 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1ss9A1 ASN 75 H 0.09 0.11 -0.18 -0.55 8.53 8.01 1ss9A1 ASN 75 HA 0.05 0.16 0.49 -0.75 4.76 4.71 1ss9A1 ASN 75 HB2 0.02 0.03 -0.02 -0.04 2.88 2.87 1ss9A1 ASN 75 HB3 0.04 0.05 0.04 -0.04 2.79 2.88 1ss9A1 ASN 75 HD21 -0.05 0.08 -0.06 -0.04 7.03 6.96 1ss9A1 ASN 75 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 1ss9A1 ILE 76 H 0.04 0.03 -0.14 -0.55 8.25 7.64 1ss9A1 ILE 76 HA 0.06 0.07 0.54 -0.75 4.18 4.10 1ss9A1 ILE 76 HB -0.01 -0.02 0.08 -0.04 1.89 1.89 1ss9A1 ILE 76 HG12 0.05 0.06 0.01 -0.04 1.49 1.56 1ss9A1 ILE 76 HG13 0.03 -0.05 0.00 -0.04 1.21 1.14 1ss9A1 ILE 76 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.86 1ss9A1 ILE 76 HD13 0.09 0.02 0.02 -0.04 0.88 0.97 1ss9A1 ARG 77 H 0.09 0.19 0.23 -0.55 8.46 8.42 1ss9A1 ARG 77 HA 0.06 0.15 0.31 -0.75 4.34 4.11 1ss9A1 ARG 77 HB2 0.07 0.07 0.18 -0.04 1.90 2.19 1ss9A1 ARG 77 HB3 0.12 -0.08 0.13 -0.04 1.80 1.92 1ss9A1 ARG 77 HG2 0.09 -0.01 -0.18 -0.04 1.67 1.53 1ss9A1 ARG 77 HG3 0.06 0.03 0.04 -0.04 1.67 1.76 1ss9A1 ARG 77 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 1ss9A1 ARG 77 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 1ss9A1 HIS 78 H 0.35 0.05 -0.12 -0.55 8.41 8.14 1ss9A1 HIS 78 HA 0.10 0.12 0.41 -0.75 4.63 4.50 1ss9A1 HIS 78 HB2 0.16 0.04 0.13 -0.04 3.26 3.55 1ss9A1 HIS 78 HB3 0.09 -0.01 0.09 -0.04 3.20 3.33 1ss9A1 HIS 78 HD2 0.11 0.02 -0.12 -0.04 6.97 6.94 1ss9A1 HIS 78 HE1 0.00 -0.05 -0.12 -0.04 7.75 7.55 1ss9A1 ILE 79 H -0.14 0.45 -0.61 -0.55 8.25 7.40 1ss9A1 ILE 79 HA -0.17 0.08 0.92 -0.75 4.18 4.26 1ss9A1 ILE 79 HB -0.15 0.13 0.02 -0.04 1.89 1.85 1ss9A1 ILE 79 HG12 -0.23 -0.01 -0.08 -0.04 1.49 1.13 1ss9A1 ILE 79 HG13 -1.00 -0.06 -0.42 -0.04 1.21 -0.31 1ss9A1 ILE 79 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.66 1ss9A1 ILE 79 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.60 1ss9A1 SER 80 H -0.11 0.05 0.13 -0.55 8.46 7.99 1ss9A1 SER 80 HA 0.02 0.36 0.86 -0.75 4.49 4.97 1ss9A1 SER 80 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 1ss9A1 SER 80 HB3 -0.04 0.14 0.02 -0.04 3.93 4.00 1ss9A1 ILE 81 H 0.07 0.23 0.13 -0.55 8.25 8.13 1ss9A1 ILE 81 HA 0.24 0.16 0.27 -0.75 4.18 4.10 1ss9A1 ILE 81 HB 0.13 0.10 0.09 -0.04 1.89 2.17 1ss9A1 ILE 81 HG12 0.20 0.09 -0.10 -0.04 1.49 1.64 1ss9A1 ILE 81 HG13 0.32 -0.09 -0.04 -0.04 1.21 1.37 1ss9A1 ILE 81 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.92 1ss9A1 ILE 81 HD13 0.28 0.03 -0.10 -0.04 0.88 1.05 1ss9A1 THR 82 H 0.03 0.02 -0.52 -0.55 8.28 7.26 1ss9A1 THR 82 HA -0.00 0.08 0.25 -0.75 4.39 3.96 1ss9A1 THR 82 HB -0.02 0.00 -0.08 -0.04 4.32 4.18 1ss9A1 THR 82 HG23 0.04 -0.01 -0.24 -0.04 1.22 0.98 1ss9A1 THR 83 H -0.02 0.62 -0.43 -0.55 8.28 7.90 1ss9A1 THR 83 HA -0.02 0.04 0.33 -0.75 4.39 3.99 1ss9A1 THR 83 HB -0.09 0.03 0.08 -0.04 4.32 4.30 1ss9A1 THR 83 HG23 -0.38 0.01 -0.16 -0.04 1.22 0.64 1ss9A1 TYR 84 H -0.05 0.53 -0.31 -0.55 8.29 7.91 1ss9A1 TYR 84 HA -0.04 0.12 0.72 -0.75 4.56 4.61 1ss9A1 TYR 84 HB2 -0.37 0.14 0.05 -0.04 3.06 2.84 1ss9A1 TYR 84 HB3 0.11 -0.01 0.10 -0.04 2.98 3.14 1ss9A1 TYR 84 HD2 0.18 0.05 0.01 -0.04 7.15 7.35 1ss9A1 TYR 84 HE2 0.07 0.08 -0.14 -0.04 6.85 6.81 1ss9A1 ALA 85 H -0.23 0.48 -0.27 -0.55 8.40 7.83 1ss9A1 ALA 85 HA -0.19 0.08 0.34 -0.75 4.34 3.81 1ss9A1 ALA 85 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1ss9A1 ARG 86 H 0.00 0.22 -0.31 -0.55 8.46 7.81 1ss9A1 ARG 86 HA 0.12 0.07 0.25 -0.75 4.34 4.02 1ss9A1 ARG 86 HB2 -0.39 0.03 -0.02 -0.04 1.90 1.48 1ss9A1 ARG 86 HB3 -0.41 0.02 -0.01 -0.04 1.80 1.35 1ss9A1 ARG 86 HG2 -0.06 -0.02 -0.08 -0.04 1.67 1.47 1ss9A1 ARG 86 HG3 -0.01 0.01 -0.27 -0.04 1.67 1.36 1ss9A1 ARG 86 HD2 -0.13 -0.04 -0.09 -0.04 3.22 2.92 1ss9A1 ARG 86 HD3 -0.67 0.04 -0.08 -0.04 3.22 2.47 1ss9A1 LEU 87 H 0.19 0.31 -0.70 -0.55 8.37 7.62 1ss9A1 LEU 87 HA 0.29 0.06 0.30 -0.75 4.35 4.25 1ss9A1 LEU 87 HB2 0.49 0.15 0.01 -0.04 1.64 2.24 1ss9A1 LEU 87 HB3 0.33 -0.04 -0.03 -0.04 1.64 1.87 1ss9A1 LEU 87 HG 0.26 -0.02 0.04 -0.04 1.64 1.88 1ss9A1 LEU 87 HD13 0.56 -0.01 0.01 -0.04 0.93 1.45 1ss9A1 LEU 87 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1ss9A1 LYS 88 H 0.32 0.59 -0.39 -0.55 8.42 8.39 1ss9A1 LYS 88 HA 0.12 0.14 0.82 -0.75 4.32 4.64 1ss9A1 LYS 88 HB2 -0.09 0.12 0.07 -0.04 1.87 1.93 1ss9A1 LYS 88 HB3 -0.72 -0.05 0.16 -0.04 1.79 1.14 1ss9A1 LYS 88 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.32 1ss9A1 LYS 88 HG3 0.26 0.01 -0.13 -0.04 1.46 1.55 1ss9A1 LYS 88 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.59 1ss9A1 LYS 88 HD3 -0.34 0.02 -0.01 -0.04 1.68 1.31 1ss9A1 LYS 88 HE2 -1.16 -0.02 -0.04 -0.04 2.99 1.73 1ss9A1 LYS 88 HE3 -1.09 0.02 -0.06 -0.04 2.99 1.82 1ss9A1 LEU 89 H 0.37 0.46 -0.42 -0.55 8.37 8.23 1ss9A1 LEU 89 HA 0.24 0.03 0.30 -0.75 4.35 4.17 1ss9A1 LEU 89 HB2 0.22 0.18 0.10 -0.04 1.64 2.09 1ss9A1 LEU 89 HB3 -0.05 0.02 -0.11 -0.04 1.64 1.46 1ss9A1 LEU 89 HG -0.18 -0.01 -0.09 -0.04 1.64 1.32 1ss9A1 LEU 89 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.94 1ss9A1 LEU 89 HD23 -0.09 0.01 0.02 -0.04 0.89 0.80 1ss9A1 GLY 90 H 0.46 0.13 -0.20 -0.55 8.43 8.27 1ss9A1 GLY 90 HA2 0.18 0.11 0.27 -0.51 4.01 4.07 1ss9A1 GLY 90 HA3 0.29 0.08 0.12 -0.51 4.01 3.98 1ss9A1 GLU 91 H -0.02 0.22 -0.72 -0.55 8.60 7.53 1ss9A1 GLU 91 HA 0.01 0.20 0.78 -0.75 4.29 4.54 1ss9A1 GLU 91 HB2 -0.38 0.07 0.07 -0.04 2.09 1.82 1ss9A1 GLU 91 HB3 -0.14 -0.03 0.01 -0.04 1.99 1.79 1ss9A1 GLU 91 HG2 -0.00 0.09 -0.06 -0.04 2.34 2.33 1ss9A1 GLU 91 HG3 0.00 -0.09 -0.11 -0.04 2.34 2.11 1ss9A1 TYR 92 H -0.04 0.36 0.06 -0.55 8.29 8.12 1ss9A1 TYR 92 HA 0.08 0.12 0.61 -0.75 4.56 4.61 1ss9A1 TYR 92 HB2 0.10 0.02 -0.01 -0.04 3.06 3.12 1ss9A1 TYR 92 HB3 0.10 -0.06 0.02 -0.04 2.98 3.00 1ss9A1 TYR 92 HD2 0.11 0.02 -0.18 -0.04 7.15 7.06 1ss9A1 TYR 92 HE2 0.14 0.05 -0.01 -0.04 6.85 6.98 1ss9A1 ILE 93 H 0.12 0.43 -0.21 -0.55 8.25 8.04 1ss9A1 ILE 93 HA 0.09 0.10 0.92 -0.75 4.18 4.54 1ss9A1 ILE 93 HB -0.01 0.04 -0.06 -0.04 1.89 1.83 1ss9A1 ILE 93 HG12 0.08 0.09 -0.28 -0.04 1.49 1.33 1ss9A1 ILE 93 HG13 0.15 -0.10 -0.49 -0.04 1.21 0.73 1ss9A1 ILE 93 HG23 -0.14 -0.02 -0.24 -0.04 0.93 0.48 1ss9A1 ILE 93 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.58 1ss9A1 ALA 94 H 0.06 0.04 0.08 -0.55 8.40 8.04 1ss9A1 ALA 94 HA 0.04 0.31 0.93 -0.75 4.34 4.87 1ss9A1 ALA 94 HB3 0.05 0.01 -0.00 -0.04 1.41 1.42 1ss9A1 ASP 95 H 0.05 0.02 0.08 -0.55 8.40 8.00 1ss9A1 ASP 95 HA 0.03 0.13 0.35 -0.75 4.63 4.39 1ss9A1 ASP 95 HB2 0.06 0.04 0.18 -0.04 2.71 2.95 1ss9A1 ASP 95 HB3 0.06 -0.01 0.10 -0.04 2.70 2.81 1ss9A1 CYS 96 H -0.00 0.35 -0.83 -0.55 8.50 7.47 1ss9A1 CYS 96 HA 0.01 0.17 0.80 -0.75 4.58 4.82 1ss9A1 CYS 96 HB2 -0.09 -0.03 -0.25 -0.04 2.97 2.56 1ss9A1 CYS 96 HB3 -0.02 0.00 -0.10 -0.04 2.97 2.82 1ss9A1 ASP 97 H -0.02 0.21 0.17 -0.55 8.40 8.22 1ss9A1 ASP 97 HA -0.04 0.15 0.80 -0.75 4.63 4.79 1ss9A1 ASP 97 HB2 -0.06 0.05 0.09 -0.04 2.71 2.75 1ss9A1 ASP 97 HB3 -0.07 -0.03 0.14 -0.04 2.70 2.70 1ss9A1 LYS 98 H -0.05 0.11 0.03 -0.55 8.42 7.96 1ss9A1 LYS 98 HA -0.18 0.16 0.81 -0.75 4.32 4.35 1ss9A1 LYS 98 HB2 -0.28 0.05 -0.13 -0.04 1.87 1.47 1ss9A1 LYS 98 HB3 -0.37 -0.05 0.03 -0.04 1.79 1.36 1ss9A1 LYS 98 HG2 -0.48 0.01 -0.21 -0.04 1.46 0.74 1ss9A1 LYS 98 HG3 -0.37 0.05 0.00 -0.04 1.46 1.10 1ss9A1 LYS 98 HD2 -1.57 -0.07 -0.05 -0.04 1.69 -0.04 1ss9A1 LYS 98 HD3 -0.93 0.11 -0.01 -0.04 1.68 0.81 1ss9A1 LYS 98 HE2 -0.40 -0.05 -0.01 -0.04 2.99 2.50 1ss9A1 LYS 98 HE3 -0.42 -0.11 -0.03 -0.04 2.99 2.38 1ss9A1 VAL 99 H -0.12 0.43 0.33 -0.55 8.24 8.32 1ss9A1 VAL 99 HA 0.27 0.28 0.89 -0.75 4.13 4.81 1ss9A1 VAL 99 HB -0.04 0.02 -0.10 -0.04 2.12 1.95 1ss9A1 VAL 99 HG13 -0.16 -0.02 -0.29 -0.04 0.97 0.47 1ss9A1 VAL 99 HG23 -0.15 -0.04 -0.12 -0.04 0.95 0.60 1ss9A1 LEU 100 H 0.09 0.60 0.33 -0.55 8.37 8.84 1ss9A1 LEU 100 HA 0.05 0.31 1.19 -0.75 4.35 5.15 1ss9A1 LEU 100 HB2 0.31 -0.01 -0.00 -0.04 1.64 1.90 1ss9A1 LEU 100 HB3 -0.04 0.01 0.21 -0.04 1.64 1.78 1ss9A1 LEU 100 HG -0.07 -0.03 -0.16 -0.04 1.64 1.34 1ss9A1 LEU 100 HD13 0.00 0.04 -0.20 -0.04 0.93 0.73 1ss9A1 LEU 100 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1ss9A1 TYR 101 H 0.06 0.68 0.34 -0.55 8.29 8.82 1ss9A1 TYR 101 HA -0.12 0.15 0.79 -0.75 4.56 4.64 1ss9A1 TYR 101 HB2 -0.08 -0.04 0.02 -0.04 3.06 2.91 1ss9A1 TYR 101 HB3 -0.06 -0.04 0.09 -0.04 2.98 2.92 1ss9A1 TYR 101 HD2 0.01 -0.04 -0.34 -0.04 7.15 6.74 1ss9A1 TYR 101 HE2 0.07 -0.06 -0.19 -0.04 6.85 6.63 1ss9A1 LEU 102 H -0.90 0.73 0.42 -0.55 8.37 8.08 1ss9A1 LEU 102 HA -0.24 0.26 1.08 -0.75 4.35 4.70 1ss9A1 LEU 102 HB2 -1.05 -0.01 0.06 -0.04 1.64 0.60 1ss9A1 LEU 102 HB3 -0.14 0.06 0.00 -0.04 1.64 1.52 1ss9A1 LEU 102 HG -0.31 0.03 -0.28 -0.04 1.64 1.04 1ss9A1 LEU 102 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1ss9A1 LEU 102 HD23 -0.06 0.04 0.00 -0.04 0.89 0.83 1ss9A1 ASP 103 H -0.10 0.51 0.29 -0.55 8.40 8.55 1ss9A1 ASP 103 HA 0.13 0.04 0.60 -0.75 4.63 4.63 1ss9A1 ASP 103 HB2 -0.13 0.08 0.14 -0.04 2.71 2.76 1ss9A1 ASP 103 HB3 0.24 -0.16 -0.04 -0.04 2.70 2.71 1ss9A1 ILE 104 H 0.29 0.10 0.19 -0.55 8.25 8.29 1ss9A1 ILE 104 HA 0.14 0.16 0.39 -0.75 4.18 4.11 1ss9A1 ILE 104 HB 0.51 -0.07 0.12 -0.04 1.89 2.41 1ss9A1 ILE 104 HG12 0.26 0.06 0.19 -0.04 1.49 1.96 1ss9A1 ILE 104 HG13 0.31 -0.10 0.08 -0.04 1.21 1.47 1ss9A1 ILE 104 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 1ss9A1 ILE 104 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.68 1ss9A1 ASP 105 H 0.37 -0.02 -0.22 -0.55 8.40 7.99 1ss9A1 ASP 105 HA 0.36 0.18 0.45 -0.75 4.63 4.87 1ss9A1 ASP 105 HB2 -0.08 0.06 0.15 -0.04 2.71 2.80 1ss9A1 ASP 105 HB3 0.21 -0.02 0.04 -0.04 2.70 2.89 1ss9A1 VAL 106 H 0.28 0.42 -0.62 -0.55 8.24 7.77 1ss9A1 VAL 106 HA 0.21 0.20 1.07 -0.75 4.13 4.85 1ss9A1 VAL 106 HB 0.12 -0.02 -0.04 -0.04 2.12 2.14 1ss9A1 VAL 106 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.72 1ss9A1 VAL 106 HG23 0.24 0.05 -0.15 -0.04 0.95 1.05 1ss9A1 LEU 107 H 0.17 0.52 0.16 -0.55 8.37 8.68 1ss9A1 LEU 107 HA 0.21 0.16 0.74 -0.75 4.35 4.71 1ss9A1 LEU 107 HB2 0.40 -0.02 -0.20 -0.04 1.64 1.77 1ss9A1 LEU 107 HB3 0.21 -0.08 0.10 -0.04 1.64 1.83 1ss9A1 LEU 107 HG 0.13 0.05 -0.17 -0.04 1.64 1.61 1ss9A1 LEU 107 HD13 0.23 0.02 -0.07 -0.04 0.93 1.07 1ss9A1 LEU 107 HD23 0.19 -0.03 -0.15 -0.04 0.89 0.86 1ss9A1 VAL 108 H 0.17 0.21 -0.01 -0.55 8.24 8.06 1ss9A1 VAL 108 HA 0.15 0.08 0.71 -0.75 4.13 4.32 1ss9A1 VAL 108 HB 0.17 -0.01 -0.13 -0.04 2.12 2.12 1ss9A1 VAL 108 HG13 0.20 0.02 -0.17 -0.04 0.97 0.98 1ss9A1 VAL 108 HG23 0.17 -0.01 -0.05 -0.04 0.95 1.01 1ss9A1 ARG 109 H 0.12 0.38 0.17 -0.55 8.46 8.58 1ss9A1 ARG 109 HA 0.06 0.16 0.76 -0.75 4.34 4.57 1ss9A1 ARG 109 HB2 0.09 0.20 -0.02 -0.04 1.90 2.13 1ss9A1 ARG 109 HB3 0.07 -0.08 0.05 -0.04 1.80 1.80 1ss9A1 ARG 109 HG2 0.14 0.08 -0.10 -0.04 1.67 1.75 1ss9A1 ARG 109 HG3 0.19 -0.06 -0.33 -0.04 1.67 1.43 1ss9A1 ARG 109 HD2 0.02 -0.00 -0.12 -0.04 3.22 3.08 1ss9A1 ARG 109 HD3 0.15 -0.08 -0.09 -0.04 3.22 3.16 1ss9A1 ASP 110 H 0.07 0.40 0.21 -0.55 8.40 8.54 1ss9A1 ASP 110 HA -0.03 0.15 0.83 -0.75 4.63 4.84 1ss9A1 ASP 110 HB2 0.01 0.07 -0.27 -0.04 2.71 2.48 1ss9A1 ASP 110 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 1ss9A1 SER 111 H -0.08 0.11 0.19 -0.55 8.46 8.13 1ss9A1 SER 111 HA -0.51 0.15 0.40 -0.75 4.49 3.77 1ss9A1 SER 111 HB2 -0.09 0.13 0.22 -0.04 3.95 4.16 1ss9A1 SER 111 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1ss9A1 LEU 112 H 0.68 0.14 0.20 -0.55 8.37 8.85 1ss9A1 LEU 112 HA 0.27 0.20 0.85 -0.75 4.35 4.92 1ss9A1 LEU 112 HB2 0.30 0.06 0.06 -0.04 1.64 2.02 1ss9A1 LEU 112 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 1ss9A1 LEU 112 HG 0.05 -0.06 -0.00 -0.04 1.64 1.58 1ss9A1 LEU 112 HD13 0.34 0.06 -0.08 -0.04 0.93 1.21 1ss9A1 LEU 112 HD23 0.10 0.01 -0.07 -0.04 0.89 0.90 1ss9A1 THR 113 H 0.19 0.09 0.03 -0.55 8.28 8.04 1ss9A1 THR 113 HA 0.20 0.07 0.38 -0.75 4.39 4.29 1ss9A1 THR 113 HB 0.14 0.04 0.06 -0.04 4.32 4.53 1ss9A1 THR 113 HG23 0.11 0.01 0.07 -0.04 1.22 1.36 1ss9A1 PRO 114 HA 0.07 0.11 0.40 -0.51 4.44 4.51 1ss9A1 PRO 114 HB2 0.35 0.03 -0.09 -0.04 2.28 2.53 1ss9A1 PRO 114 HB3 0.15 0.05 0.01 -0.04 2.02 2.18 1ss9A1 PRO 114 HG2 0.22 0.12 -0.06 -0.04 2.03 2.27 1ss9A1 PRO 114 HG3 0.12 0.04 -0.04 -0.04 2.03 2.11 1ss9A1 PRO 114 HD2 0.24 0.19 -0.38 -0.04 3.68 3.69 1ss9A1 PRO 114 HD3 0.14 -0.01 -0.09 -0.04 3.65 3.65 1ss9A1 LEU 115 H -0.29 0.22 -0.38 -0.55 8.37 7.38 1ss9A1 LEU 115 HA -0.34 0.04 0.42 -0.75 4.35 3.72 1ss9A1 LEU 115 HB2 -2.29 -0.07 0.01 -0.04 1.64 -0.75 1ss9A1 LEU 115 HB3 -0.79 0.18 0.11 -0.04 1.64 1.10 1ss9A1 LEU 115 HG -0.21 0.05 -0.42 -0.04 1.64 1.02 1ss9A1 LEU 115 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.57 1ss9A1 LEU 115 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 1ss9A1 TRP 116 H 0.07 0.52 0.01 -0.55 7.97 8.03 1ss9A1 TRP 116 HA -0.15 0.02 0.40 -0.75 4.62 4.13 1ss9A1 TRP 116 HB2 -0.12 -0.00 -0.01 -0.04 3.23 3.05 1ss9A1 TRP 116 HB3 -0.09 -0.07 0.16 -0.04 3.23 3.20 1ss9A1 TRP 116 HD1 -0.06 -0.01 -0.09 -0.04 7.22 7.03 1ss9A1 TRP 116 HE1 -0.06 0.00 -0.04 -0.04 10.20 10.06 1ss9A1 TRP 116 HE3 -0.13 -0.01 -0.07 -0.04 7.59 7.33 1ss9A1 TRP 116 HZ2 -0.07 0.02 0.03 -0.04 7.44 7.38 1ss9A1 TRP 116 HZ3 -0.13 -0.09 -0.19 -0.04 7.13 6.68 1ss9A1 TRP 116 HH2 -0.10 0.23 0.09 -0.04 7.19 7.37 1ss9A1 ASP 117 H 0.10 0.86 -0.10 -0.55 8.40 8.71 1ss9A1 ASP 117 HA -0.21 0.01 0.26 -0.75 4.63 3.93 1ss9A1 ASP 117 HB2 0.02 0.06 0.04 -0.04 2.71 2.79 1ss9A1 ASP 117 HB3 -0.02 -0.09 0.10 -0.04 2.70 2.65 1ss9A1 THR 118 H -0.15 0.28 -1.13 -0.55 8.28 6.72 1ss9A1 THR 118 HA -0.09 -0.04 0.34 -0.75 4.39 3.85 1ss9A1 THR 118 HB -0.15 0.06 0.00 -0.04 4.32 4.18 1ss9A1 THR 118 HG23 -0.08 -0.05 -0.27 -0.04 1.22 0.77 1ss9A1 ASP 119 H -0.09 0.12 0.14 -0.55 8.40 8.03 1ss9A1 ASP 119 HA -0.15 0.17 0.79 -0.75 4.63 4.68 1ss9A1 ASP 119 HB2 -0.09 0.10 0.10 -0.04 2.71 2.78 1ss9A1 ASP 119 HB3 -0.07 -0.02 0.23 -0.04 2.70 2.80 1ss9A1 LEU 120 H -0.16 0.29 0.02 -0.55 8.37 7.97 1ss9A1 LEU 120 HA -0.11 0.07 0.37 -0.75 4.35 3.93 1ss9A1 LEU 120 HB2 -0.16 0.08 -0.06 -0.04 1.64 1.46 1ss9A1 LEU 120 HB3 -0.13 -0.01 -0.09 -0.04 1.64 1.36 1ss9A1 LEU 120 HG -0.18 0.07 -0.22 -0.04 1.64 1.27 1ss9A1 LEU 120 HD13 -0.20 -0.00 -0.21 -0.04 0.93 0.48 1ss9A1 LEU 120 HD23 -0.13 -0.03 -0.33 -0.04 0.89 0.35 1ss9A1 GLY 121 H -0.11 -0.00 -0.57 -0.55 8.43 7.20 1ss9A1 GLY 121 HA2 -0.09 0.02 0.26 -0.51 4.01 3.69 1ss9A1 GLY 121 HA3 -0.09 -0.01 0.35 -0.51 4.01 3.75 1ss9A1 ASP 122 H -0.11 0.08 0.18 -0.55 8.40 8.00 1ss9A1 ASP 122 HA -0.17 0.19 0.78 -0.75 4.63 4.68 1ss9A1 ASP 122 HB2 -0.12 -0.06 0.05 -0.04 2.71 2.54 1ss9A1 ASP 122 HB3 -0.14 -0.01 0.09 -0.04 2.70 2.60 1ss9A1 ASN 123 H -0.15 0.63 -0.07 -0.55 8.53 8.40 1ss9A1 ASN 123 HA -0.27 0.06 0.60 -0.75 4.76 4.40 1ss9A1 ASN 123 HB2 -0.12 0.10 0.06 -0.04 2.88 2.87 1ss9A1 ASN 123 HB3 -0.08 0.11 0.09 -0.04 2.79 2.87 1ss9A1 ASN 123 HD21 -0.07 -0.03 -0.08 -0.04 7.03 6.81 1ss9A1 ASN 123 HD22 -0.11 -0.09 0.03 -0.04 7.74 7.52 1ss9A1 TRP 124 H -0.03 0.43 0.33 -0.55 7.97 8.16 1ss9A1 TRP 124 HA -0.08 0.07 0.51 -0.75 4.62 4.36 1ss9A1 TRP 124 HB2 -0.49 0.04 0.16 -0.04 3.23 2.89 1ss9A1 TRP 124 HB3 -1.03 -0.08 0.02 -0.04 3.23 2.10 1ss9A1 TRP 124 HD1 -0.09 0.07 0.15 -0.04 7.22 7.31 1ss9A1 TRP 124 HE1 -0.03 0.03 0.03 -0.04 10.20 10.19 1ss9A1 TRP 124 HE3 -0.65 -0.05 -0.03 -0.04 7.59 6.81 1ss9A1 TRP 124 HZ2 -0.28 0.00 -0.00 -0.04 7.44 7.11 1ss9A1 TRP 124 HZ3 -0.26 0.00 -0.08 -0.04 7.13 6.75 1ss9A1 TRP 124 HH2 -1.49 -0.04 -0.03 -0.04 7.19 5.59 1ss9A1 LEU 125 H 0.00 0.27 0.18 -0.55 8.37 8.27 1ss9A1 LEU 125 HA -0.10 0.14 0.58 -0.75 4.35 4.22 1ss9A1 LEU 125 HB2 -0.12 0.11 0.09 -0.04 1.64 1.68 1ss9A1 LEU 125 HB3 0.07 0.04 -0.25 -0.04 1.64 1.46 1ss9A1 LEU 125 HG -0.33 0.01 -0.46 -0.04 1.64 0.82 1ss9A1 LEU 125 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.65 1ss9A1 LEU 125 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1ss9A1 GLY 126 H -0.15 0.65 0.39 -0.55 8.43 8.77 1ss9A1 GLY 126 HA2 -0.18 0.39 1.05 -0.51 4.01 4.75 1ss9A1 GLY 126 HA3 -0.13 0.01 0.32 -0.51 4.01 3.69 1ss9A1 ALA 127 H -0.15 0.62 0.36 -0.55 8.40 8.68 1ss9A1 ALA 127 HA -0.05 0.16 0.65 -0.75 4.34 4.35 1ss9A1 ALA 127 HB3 -0.37 0.02 -0.07 -0.04 1.41 0.95 1ss9A1 CYS 128 H 0.12 0.24 0.18 -0.55 8.50 8.49 1ss9A1 CYS 128 HA 0.17 0.22 0.87 -0.75 4.58 5.09 1ss9A1 CYS 128 HB2 0.15 -0.06 0.07 -0.04 2.97 3.09 1ss9A1 CYS 128 HB3 0.12 0.08 -0.02 -0.04 2.97 3.10 1ss9A1 ILE 129 H 0.10 0.20 0.10 -0.55 8.25 8.10 1ss9A1 ILE 129 HA 0.27 0.15 0.44 -0.75 4.18 4.28 1ss9A1 ILE 129 HB -0.15 -0.01 0.01 -0.04 1.89 1.70 1ss9A1 ILE 129 HG12 0.13 0.05 -0.18 -0.04 1.49 1.45 1ss9A1 ILE 129 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 1ss9A1 ILE 129 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.64 1ss9A1 ILE 129 HD13 -0.53 0.00 -0.06 -0.04 0.88 0.24 1ss9A1 ASP 130 H 0.22 0.73 0.29 -0.55 8.40 9.08 1ss9A1 ASP 130 HA 0.06 0.13 0.84 -0.75 4.63 4.90 1ss9A1 ASP 130 HB2 0.21 0.04 -0.21 -0.04 2.71 2.71 1ss9A1 ASP 130 HB3 0.18 0.01 -0.01 -0.04 2.70 2.84 1ss9A1 LEU 131 H -0.07 0.21 0.10 -0.55 8.37 8.07 1ss9A1 LEU 131 HA -0.06 0.14 0.44 -0.75 4.35 4.12 1ss9A1 LEU 131 HB2 -0.31 -0.10 -0.01 -0.04 1.64 1.18 1ss9A1 LEU 131 HB3 -0.54 0.10 -0.04 -0.04 1.64 1.12 1ss9A1 LEU 131 HG -0.24 0.01 0.00 -0.04 1.64 1.37 1ss9A1 LEU 131 HD13 -0.82 0.05 -0.06 -0.04 0.93 0.06 1ss9A1 LEU 131 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 1ss9A1 PHE 132 H 0.06 0.02 -0.04 -0.55 8.34 7.82 1ss9A1 PHE 132 HA -0.07 0.17 0.31 -0.75 4.62 4.28 1ss9A1 PHE 132 HB2 -0.09 -0.04 0.09 -0.04 3.15 3.06 1ss9A1 PHE 132 HB3 -0.13 -0.08 0.04 -0.04 3.06 2.85 1ss9A1 PHE 132 HD2 -0.12 -0.03 -0.19 -0.04 7.28 6.89 1ss9A1 PHE 132 HE2 0.02 0.03 -0.06 -0.04 7.38 7.33 1ss9A1 PHE 132 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1ss9A1 VAL 133 H -0.02 -0.01 -0.39 -0.55 8.24 7.27 1ss9A1 VAL 133 HA -0.28 0.16 0.47 -0.75 4.13 3.73 1ss9A1 VAL 133 HB -0.36 0.03 -0.02 -0.04 2.12 1.72 1ss9A1 VAL 133 HG13 -1.06 0.01 -0.17 -0.04 0.97 -0.29 1ss9A1 VAL 133 HG23 -0.70 -0.01 -0.08 -0.04 0.95 0.11 1ss9A1 GLU 134 H -0.03 0.41 -0.10 -0.55 8.60 8.33 1ss9A1 GLU 134 HA 0.08 -0.02 0.35 -0.75 4.29 3.94 1ss9A1 GLU 134 HB2 0.16 0.12 0.18 -0.04 2.09 2.52 1ss9A1 GLU 134 HB3 0.10 -0.01 0.11 -0.04 1.99 2.15 1ss9A1 GLU 134 HG2 0.36 -0.04 -0.05 -0.04 2.34 2.57 1ss9A1 GLU 134 HG3 0.16 0.03 -0.09 -0.04 2.34 2.40 1ss9A1 ARG 135 H -0.08 0.44 -0.48 -0.55 8.46 7.79 1ss9A1 ARG 135 HA -0.02 0.14 0.72 -0.75 4.34 4.43 1ss9A1 ARG 135 HB2 0.02 0.00 0.12 -0.04 1.90 2.01 1ss9A1 ARG 135 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 1ss9A1 ARG 135 HG2 -0.18 0.16 -0.08 -0.04 1.67 1.52 1ss9A1 ARG 135 HG3 -0.09 -0.04 -0.06 -0.04 1.67 1.44 1ss9A1 ARG 135 HD2 0.04 -0.06 -0.14 -0.04 3.22 3.02 1ss9A1 ARG 135 HD3 0.03 -0.05 -0.06 -0.04 3.22 3.10 1ss9A1 GLN 136 H -0.08 0.49 -0.51 -0.55 8.47 7.82 1ss9A1 GLN 136 HA -0.10 0.15 0.77 -0.75 4.36 4.42 1ss9A1 GLN 136 HB2 -0.23 0.10 0.16 -0.04 2.15 2.14 1ss9A1 GLN 136 HB3 -0.02 -0.13 0.25 -0.04 2.02 2.08 1ss9A1 GLN 136 HG2 -0.03 0.07 0.02 -0.04 2.40 2.42 1ss9A1 GLN 136 HG3 -0.16 0.00 0.04 -0.04 2.39 2.24 1ss9A1 GLN 136 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 1ss9A1 GLN 136 HE22 0.06 0.08 -0.02 -0.04 7.69 7.77 1ss9A1 GLU 137 H -0.03 0.34 -0.31 -0.55 8.60 8.06 1ss9A1 GLU 137 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 1ss9A1 GLU 137 HB2 -0.02 0.07 0.12 -0.04 2.09 2.22 1ss9A1 GLU 137 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1ss9A1 GLU 137 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1ss9A1 GLU 137 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1ss9A1 GLY 138 H 0.04 0.07 0.13 -0.55 8.43 8.12 1ss9A1 GLY 138 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 1ss9A1 GLY 138 HA3 0.04 0.19 0.52 -0.51 4.01 4.24 1ss9A1 TYR 139 H 0.16 0.56 -0.13 -0.55 8.29 8.34 1ss9A1 TYR 139 HA 0.04 0.17 0.61 -0.75 4.56 4.63 1ss9A1 TYR 139 HB2 0.04 0.10 0.08 -0.04 3.06 3.24 1ss9A1 TYR 139 HB3 0.00 0.03 0.15 -0.04 2.98 3.12 1ss9A1 TYR 139 HD2 -0.01 0.03 -0.12 -0.04 7.15 7.01 1ss9A1 TYR 139 HE2 0.07 0.07 -0.08 -0.04 6.85 6.87 1ss9A1 LYS 140 H 0.19 0.21 -0.00 -0.55 8.42 8.26 1ss9A1 LYS 140 HA 0.12 0.02 0.29 -0.75 4.32 4.00 1ss9A1 LYS 140 HB2 0.18 0.00 0.02 -0.04 1.87 2.04 1ss9A1 LYS 140 HB3 0.12 0.00 -0.04 -0.04 1.79 1.83 1ss9A1 LYS 140 HG2 0.12 0.03 -0.40 -0.04 1.46 1.17 1ss9A1 LYS 140 HG3 0.26 -0.07 -0.07 -0.04 1.46 1.54 1ss9A1 LYS 140 HD2 0.18 0.24 -0.08 -0.04 1.69 2.00 1ss9A1 LYS 140 HD3 0.26 -0.20 0.01 -0.04 1.68 1.71 1ss9A1 LYS 140 HE2 0.17 -0.09 -0.06 -0.04 2.99 2.97 1ss9A1 LYS 140 HE3 0.12 -0.02 -0.31 -0.04 2.99 2.73 1ss9A1 GLN 141 H 0.01 0.03 -0.75 -0.55 8.47 7.21 1ss9A1 GLN 141 HA 0.02 0.24 0.48 -0.75 4.36 4.34 1ss9A1 GLN 141 HB2 0.01 0.06 -0.06 -0.04 2.15 2.12 1ss9A1 GLN 141 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 1ss9A1 GLN 141 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.35 1ss9A1 GLN 141 HG3 0.04 0.30 -0.05 -0.04 2.39 2.63 1ss9A1 GLN 141 HE21 0.08 0.01 -0.06 -0.04 6.97 6.96 1ss9A1 GLN 141 HE22 0.06 -0.07 -0.10 -0.04 7.69 7.54 1ss9A1 LYS 142 H -0.16 0.57 -0.11 -0.55 8.42 8.17 1ss9A1 LYS 142 HA -0.02 0.05 0.44 -0.75 4.32 4.04 1ss9A1 LYS 142 HB2 -0.37 0.16 0.17 -0.04 1.87 1.79 1ss9A1 LYS 142 HB3 -0.10 -0.05 -0.03 -0.04 1.79 1.57 1ss9A1 LYS 142 HG2 -0.03 -0.03 0.08 -0.04 1.46 1.45 1ss9A1 LYS 142 HG3 -0.05 0.11 0.14 -0.04 1.46 1.61 1ss9A1 LYS 142 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.65 1ss9A1 LYS 142 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1ss9A1 LYS 142 HE2 0.04 0.04 0.00 -0.04 2.99 3.02 1ss9A1 LYS 142 HE3 0.08 -0.03 0.01 -0.04 2.99 3.01 1ss9A1 ILE 143 H -0.11 0.23 -0.46 -0.55 8.25 7.35 1ss9A1 ILE 143 HA -0.18 0.22 0.80 -0.75 4.18 4.26 1ss9A1 ILE 143 HB 0.17 -0.01 0.13 -0.04 1.89 2.14 1ss9A1 ILE 143 HG12 -0.10 0.03 -0.02 -0.04 1.49 1.36 1ss9A1 ILE 143 HG13 0.04 0.07 -0.07 -0.04 1.21 1.20 1ss9A1 ILE 143 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.86 1ss9A1 ILE 143 HD13 0.29 -0.05 -0.04 -0.04 0.88 1.04 1ss9A1 GLY 144 H 0.06 0.48 -0.44 -0.55 8.43 7.98 1ss9A1 GLY 144 HA2 0.10 0.03 0.26 -0.51 4.01 3.89 1ss9A1 GLY 144 HA3 0.13 0.12 0.60 -0.51 4.01 4.35 1ss9A1 MET 145 H 0.03 0.20 -0.11 -0.55 8.47 8.04 1ss9A1 MET 145 HA 0.03 0.12 0.55 -0.75 4.52 4.46 1ss9A1 MET 145 HB2 0.08 0.03 -0.17 -0.04 2.15 2.05 1ss9A1 MET 145 HB3 0.06 -0.01 -0.06 -0.04 2.03 1.98 1ss9A1 MET 145 HG2 0.00 0.07 -0.16 -0.04 2.63 2.50 1ss9A1 MET 145 HG3 0.03 0.02 -0.18 -0.04 2.56 2.39 1ss9A1 MET 145 HE3 -0.07 0.03 -0.19 -0.04 2.10 1.83 1ss9A1 ALA 146 H 0.02 0.08 0.14 -0.55 8.40 8.09 1ss9A1 ALA 146 HA 0.03 0.21 0.71 -0.75 4.34 4.53 1ss9A1 ALA 146 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1ss9A1 ASP 147 H 0.03 0.18 0.14 -0.55 8.40 8.20 1ss9A1 ASP 147 HA 0.10 0.10 0.33 -0.75 4.63 4.41 1ss9A1 ASP 147 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 1ss9A1 ASP 147 HB3 0.06 -0.03 0.08 -0.04 2.70 2.78 1ss9A1 GLY 148 H -0.04 -0.02 -0.36 -0.55 8.43 7.47 1ss9A1 GLY 148 HA2 -0.25 0.09 0.49 -0.51 4.01 3.83 1ss9A1 GLY 148 HA3 -0.14 -0.01 0.22 -0.51 4.01 3.58 1ss9A1 GLU 149 H -0.12 0.28 -0.31 -0.55 8.60 7.91 1ss9A1 GLU 149 HA -0.17 0.06 0.66 -0.75 4.29 4.08 1ss9A1 GLU 149 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1ss9A1 GLU 149 HB3 0.04 -0.00 0.02 -0.04 1.99 2.01 1ss9A1 GLU 149 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 1ss9A1 GLU 149 HG3 -0.03 -0.11 -0.01 -0.04 2.34 2.14 1ss9A1 TYR 150 H 0.10 0.13 0.09 -0.55 8.29 8.06 1ss9A1 TYR 150 HA 0.13 0.19 0.85 -0.75 4.56 4.97 1ss9A1 TYR 150 HB2 -0.26 -0.01 0.01 -0.04 3.06 2.76 1ss9A1 TYR 150 HB3 0.06 -0.01 -0.08 -0.04 2.98 2.91 1ss9A1 TYR 150 HD2 -0.41 0.03 -0.13 -0.04 7.15 6.61 1ss9A1 TYR 150 HE2 -0.56 0.01 -0.04 -0.04 6.85 6.22 1ss9A1 TYR 151 H 0.40 0.16 0.12 -0.55 8.29 8.41 1ss9A1 TYR 151 HA 0.03 0.09 0.44 -0.75 4.56 4.37 1ss9A1 TYR 151 HB2 0.10 0.05 0.05 -0.04 3.06 3.22 1ss9A1 TYR 151 HB3 0.08 -0.07 0.08 -0.04 2.98 3.03 1ss9A1 TYR 151 HD2 0.00 -0.05 -0.26 -0.04 7.15 6.80 1ss9A1 TYR 151 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 1ss9A1 PHE 152 H -0.66 0.19 0.15 -0.55 8.34 7.47 1ss9A1 PHE 152 HA 0.18 0.04 1.01 -0.75 4.62 5.10 1ss9A1 PHE 152 HB2 0.11 0.16 -0.11 -0.04 3.15 3.27 1ss9A1 PHE 152 HB3 0.20 0.02 -0.27 -0.04 3.06 2.96 1ss9A1 PHE 152 HD2 0.03 0.13 -0.43 -0.04 7.28 6.96 1ss9A1 PHE 152 HE2 -0.01 0.01 -0.24 -0.04 7.38 7.09 1ss9A1 PHE 152 HZ 0.03 0.02 -0.38 -0.04 7.32 6.95 1ss9A1 ASN 153 H 0.32 0.62 0.19 -0.55 8.53 9.12 1ss9A1 ASN 153 HA 0.19 0.04 0.64 -0.75 4.76 4.88 1ss9A1 ASN 153 HB2 0.17 -0.05 0.04 -0.04 2.88 3.00 1ss9A1 ASN 153 HB3 0.22 0.13 0.10 -0.04 2.79 3.20 1ss9A1 ASN 153 HD21 0.14 0.00 0.02 -0.04 7.03 7.15 1ss9A1 ASN 153 HD22 0.09 -0.02 0.03 -0.04 7.74 7.80 1ss9A1 ALA 154 H 0.18 0.10 0.11 -0.55 8.40 8.24 1ss9A1 ALA 154 HA 0.29 0.30 0.62 -0.75 4.34 4.80 1ss9A1 ALA 154 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 1ss9A1 GLY 155 H 0.21 0.03 -0.40 -0.55 8.43 7.73 1ss9A1 GLY 155 HA2 0.14 0.06 0.43 -0.51 4.01 4.12 1ss9A1 GLY 155 HA3 -0.24 -0.02 0.22 -0.51 4.01 3.45 1ss9A1 VAL 156 H 0.11 0.19 -0.20 -0.55 8.24 7.79 1ss9A1 VAL 156 HA 0.03 0.35 0.91 -0.75 4.13 4.67 1ss9A1 VAL 156 HB 0.08 -0.14 0.07 -0.04 2.12 2.10 1ss9A1 VAL 156 HG13 0.06 0.06 -0.11 -0.04 0.97 0.95 1ss9A1 VAL 156 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1ss9A1 LEU 157 H 0.07 0.73 0.24 -0.55 8.37 8.86 1ss9A1 LEU 157 HA -0.02 0.28 0.95 -0.75 4.35 4.79 1ss9A1 LEU 157 HB2 0.10 -0.11 0.00 -0.04 1.64 1.58 1ss9A1 LEU 157 HB3 -0.04 0.02 -0.12 -0.04 1.64 1.46 1ss9A1 LEU 157 HG 0.16 -0.10 -0.81 -0.04 1.64 0.84 1ss9A1 LEU 157 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1ss9A1 LEU 157 HD23 -0.01 0.06 -0.00 -0.04 0.89 0.89 1ss9A1 LEU 158 H -0.09 0.68 0.30 -0.55 8.37 8.71 1ss9A1 LEU 158 HA -0.06 0.21 0.95 -0.75 4.35 4.70 1ss9A1 LEU 158 HB2 -0.09 -0.01 0.04 -0.04 1.64 1.53 1ss9A1 LEU 158 HB3 -0.14 -0.14 0.26 -0.04 1.64 1.58 1ss9A1 LEU 158 HG -0.24 -0.02 -0.10 -0.04 1.64 1.25 1ss9A1 LEU 158 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.79 1ss9A1 LEU 158 HD23 -0.22 0.09 0.02 -0.04 0.89 0.73 1ss9A1 ILE 159 H -0.17 0.61 0.31 -0.55 8.25 8.45 1ss9A1 ILE 159 HA -0.31 0.19 1.01 -0.75 4.18 4.32 1ss9A1 ILE 159 HB -0.45 -0.03 0.08 -0.04 1.89 1.44 1ss9A1 ILE 159 HG12 -0.37 0.06 -0.15 -0.04 1.49 0.98 1ss9A1 ILE 159 HG13 -0.23 -0.04 -0.31 -0.04 1.21 0.59 1ss9A1 ILE 159 HG23 -1.57 -0.00 -0.24 -0.04 0.93 -0.93 1ss9A1 ILE 159 HD13 -0.60 -0.01 -0.10 -0.04 0.88 0.13 1ss9A1 ASN 160 H -0.23 0.61 0.26 -0.55 8.53 8.61 1ss9A1 ASN 160 HA -0.19 0.14 0.69 -0.75 4.76 4.64 1ss9A1 ASN 160 HB2 -0.12 0.03 0.02 -0.04 2.88 2.77 1ss9A1 ASN 160 HB3 0.00 0.14 0.30 -0.04 2.79 3.19 1ss9A1 ASN 160 HD21 -0.13 -0.07 0.01 -0.04 7.03 6.80 1ss9A1 ASN 160 HD22 -0.15 0.44 -0.05 -0.04 7.74 7.94 1ss9A1 LEU 161 H -0.22 0.35 -0.07 -0.55 8.37 7.89 1ss9A1 LEU 161 HA -0.17 -0.04 0.27 -0.75 4.35 3.65 1ss9A1 LEU 161 HB2 -0.12 -0.06 -0.42 -0.04 1.64 0.99 1ss9A1 LEU 161 HB3 -0.04 0.22 -0.16 -0.04 1.64 1.61 1ss9A1 LEU 161 HG -0.23 -0.07 -0.19 -0.04 1.64 1.11 1ss9A1 LEU 161 HD13 -0.07 0.04 -0.23 -0.04 0.93 0.63 1ss9A1 LEU 161 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.60 1ss9A1 LYS 162 H -0.04 0.34 0.02 -0.55 8.42 8.19 1ss9A1 LYS 162 HA 0.02 0.09 0.41 -0.75 4.32 4.09 1ss9A1 LYS 162 HB2 -0.03 -0.02 0.17 -0.04 1.87 1.96 1ss9A1 LYS 162 HB3 -0.04 0.02 0.11 -0.04 1.79 1.84 1ss9A1 LYS 162 HG2 -0.03 0.02 -0.24 -0.04 1.46 1.18 1ss9A1 LYS 162 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1ss9A1 LYS 162 HD2 -0.05 0.00 0.00 -0.04 1.69 1.61 1ss9A1 LYS 162 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 1ss9A1 LYS 162 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1ss9A1 LYS 162 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 1ss9A1 LYS 163 H 0.05 0.23 -0.30 -0.55 8.42 7.85 1ss9A1 LYS 163 HA 0.03 0.06 0.54 -0.75 4.32 4.19 1ss9A1 LYS 163 HB2 -0.10 -0.01 0.06 -0.04 1.87 1.78 1ss9A1 LYS 163 HB3 0.08 0.17 0.12 -0.04 1.79 2.12 1ss9A1 LYS 163 HG2 -0.34 -0.06 -0.20 -0.04 1.46 0.82 1ss9A1 LYS 163 HG3 -0.24 -0.06 0.04 -0.04 1.46 1.16 1ss9A1 LYS 163 HD2 -0.47 0.06 -0.13 -0.04 1.69 1.12 1ss9A1 LYS 163 HD3 -0.69 0.02 -0.25 -0.04 1.68 0.72 1ss9A1 LYS 163 HE2 -1.95 -0.03 -0.03 -0.04 2.99 0.94 1ss9A1 LYS 163 HE3 -2.57 -0.10 -0.04 -0.04 2.99 0.24 1ss9A1 TRP 164 H 0.48 0.39 -0.02 -0.55 7.97 8.28 1ss9A1 TRP 164 HA 0.38 -0.01 0.48 -0.75 4.62 4.71 1ss9A1 TRP 164 HB2 0.08 0.12 0.20 -0.04 3.23 3.59 1ss9A1 TRP 164 HB3 0.13 -0.15 0.01 -0.04 3.23 3.17 1ss9A1 TRP 164 HD1 0.15 0.10 0.06 -0.04 7.22 7.49 1ss9A1 TRP 164 HE1 -0.14 0.13 0.02 -0.04 10.20 10.18 1ss9A1 TRP 164 HE3 0.10 -0.21 -0.02 -0.04 7.59 7.43 1ss9A1 TRP 164 HZ2 0.08 0.00 -0.11 -0.04 7.44 7.37 1ss9A1 TRP 164 HZ3 0.10 0.08 0.00 -0.04 7.13 7.27 1ss9A1 TRP 164 HH2 0.13 -0.03 -0.10 -0.04 7.19 7.14 1ss9A1 ARG 165 H 0.24 0.68 -0.07 -0.55 8.46 8.77 1ss9A1 ARG 165 HA 0.16 0.01 0.42 -0.75 4.34 4.18 1ss9A1 ARG 165 HB2 0.08 0.09 0.11 -0.04 1.90 2.14 1ss9A1 ARG 165 HB3 0.07 -0.06 0.07 -0.04 1.80 1.85 1ss9A1 ARG 165 HG2 0.11 0.17 0.18 -0.04 1.67 2.09 1ss9A1 ARG 165 HG3 0.10 0.00 0.02 -0.04 1.67 1.75 1ss9A1 ARG 165 HD2 0.05 -0.08 0.07 -0.04 3.22 3.22 1ss9A1 ARG 165 HD3 0.05 0.14 0.12 -0.04 3.22 3.49 1ss9A1 ARG 166 H 0.13 0.25 -0.62 -0.55 8.46 7.67 1ss9A1 ARG 166 HA -0.04 0.02 0.50 -0.75 4.34 4.06 1ss9A1 ARG 166 HB2 -0.11 0.24 0.16 -0.04 1.90 2.16 1ss9A1 ARG 166 HB3 -0.28 -0.11 0.07 -0.04 1.80 1.43 1ss9A1 ARG 166 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.56 1ss9A1 ARG 166 HG3 0.00 0.33 0.20 -0.04 1.67 2.15 1ss9A1 ARG 166 HD2 -0.06 -0.00 0.06 -0.04 3.22 3.19 1ss9A1 ARG 166 HD3 -0.09 -0.06 0.03 -0.04 3.22 3.06 1ss9A1 HIS 167 H 0.24 0.36 -0.13 -0.55 8.41 8.33 1ss9A1 HIS 167 HA 0.10 0.15 0.88 -0.75 4.63 5.00 1ss9A1 HIS 167 HB2 0.21 0.02 0.06 -0.04 3.26 3.51 1ss9A1 HIS 167 HB3 0.12 -0.13 0.03 -0.04 3.20 3.19 1ss9A1 HIS 167 HD2 0.17 -0.05 -0.01 -0.04 6.97 7.03 1ss9A1 HIS 167 HE1 -0.13 0.00 -0.01 -0.04 7.75 7.57 1ss9A1 ASP 168 H 0.15 0.16 0.08 -0.55 8.40 8.24 1ss9A1 ASP 168 HA 0.10 0.23 0.79 -0.75 4.63 5.00 1ss9A1 ASP 168 HB2 0.07 0.14 0.08 -0.04 2.71 2.96 1ss9A1 ASP 168 HB3 0.07 -0.02 0.24 -0.04 2.70 2.95 1ss9A1 ILE 169 H 0.07 0.50 -0.11 -0.55 8.25 8.16 1ss9A1 ILE 169 HA -0.15 0.05 0.33 -0.75 4.18 3.65 1ss9A1 ILE 169 HB 0.03 0.06 0.13 -0.04 1.89 2.07 1ss9A1 ILE 169 HG12 -0.02 0.23 0.04 -0.04 1.49 1.70 1ss9A1 ILE 169 HG13 -0.60 -0.02 0.05 -0.04 1.21 0.59 1ss9A1 ILE 169 HG23 -0.34 -0.02 -0.03 -0.04 0.93 0.51 1ss9A1 ILE 169 HD13 -0.42 -0.01 -0.05 -0.04 0.88 0.36 1ss9A1 PHE 170 H 0.21 0.14 -0.18 -0.55 8.34 7.96 1ss9A1 PHE 170 HA 0.11 0.12 0.50 -0.75 4.62 4.58 1ss9A1 PHE 170 HB2 0.08 0.04 -0.01 -0.04 3.15 3.22 1ss9A1 PHE 170 HB3 0.04 0.01 0.02 -0.04 3.06 3.09 1ss9A1 PHE 170 HD2 0.14 -0.00 -0.10 -0.04 7.28 7.28 1ss9A1 PHE 170 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.22 1ss9A1 PHE 170 HZ -0.21 0.14 0.04 -0.04 7.32 7.24 1ss9A1 LYS 171 H 0.06 0.27 -0.19 -0.55 8.42 8.00 1ss9A1 LYS 171 HA -0.20 0.10 0.55 -0.75 4.32 4.01 1ss9A1 LYS 171 HB2 0.05 -0.01 0.10 -0.04 1.87 1.96 1ss9A1 LYS 171 HB3 0.01 0.12 0.12 -0.04 1.79 2.00 1ss9A1 LYS 171 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.31 1ss9A1 LYS 171 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.46 1ss9A1 LYS 171 HD2 0.02 0.02 -0.00 -0.04 1.69 1.70 1ss9A1 LYS 171 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1ss9A1 LYS 171 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1ss9A1 LYS 171 HE3 0.06 -0.02 0.02 -0.04 2.99 3.00 1ss9A1 MET 172 H -0.05 0.45 -0.04 -0.55 8.47 8.27 1ss9A1 MET 172 HA -0.04 0.06 0.49 -0.75 4.52 4.28 1ss9A1 MET 172 HB2 -0.18 0.07 0.06 -0.04 2.15 2.06 1ss9A1 MET 172 HB3 -0.16 0.03 0.03 -0.04 2.03 1.89 1ss9A1 MET 172 HG2 -0.04 0.02 0.01 -0.04 2.63 2.58 1ss9A1 MET 172 HG3 -0.02 -0.02 0.02 -0.04 2.56 2.50 1ss9A1 MET 172 HE3 -0.27 0.02 -0.03 -0.04 2.10 1.78 1ss9A1 SER 173 H -0.12 0.36 -0.38 -0.55 8.46 7.78 1ss9A1 SER 173 HA -0.13 0.04 0.46 -0.75 4.49 4.10 1ss9A1 SER 173 HB2 -0.02 0.11 0.17 -0.04 3.95 4.17 1ss9A1 SER 173 HB3 -0.05 -0.09 -0.01 -0.04 3.93 3.74 1ss9A1 CYS 174 H -0.21 0.41 -0.20 -0.55 8.50 7.94 1ss9A1 CYS 174 HA 0.05 0.02 0.38 -0.75 4.58 4.28 1ss9A1 CYS 174 HB2 -0.20 0.09 0.22 -0.04 2.97 3.04 1ss9A1 CYS 174 HB3 -0.08 -0.02 -0.01 -0.04 2.97 2.83 1ss9A1 GLU 175 H -0.04 0.61 -0.14 -0.55 8.60 8.48 1ss9A1 GLU 175 HA -0.02 0.02 0.36 -0.75 4.29 3.90 1ss9A1 GLU 175 HB2 0.01 0.05 0.18 -0.04 2.09 2.29 1ss9A1 GLU 175 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 1ss9A1 GLU 175 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1ss9A1 GLU 175 HG3 -0.03 0.09 0.08 -0.04 2.34 2.44 1ss9A1 TRP 176 H 0.16 0.61 -0.18 -0.55 7.97 8.01 1ss9A1 TRP 176 HA 0.03 0.04 0.43 -0.75 4.62 4.37 1ss9A1 TRP 176 HB2 -0.14 0.18 0.18 -0.04 3.23 3.40 1ss9A1 TRP 176 HB3 -0.16 0.00 0.16 -0.04 3.23 3.19 1ss9A1 TRP 176 HD1 -0.07 0.05 -0.04 -0.04 7.22 7.11 1ss9A1 TRP 176 HE1 -0.44 0.16 -0.01 -0.04 10.20 9.86 1ss9A1 TRP 176 HE3 -0.14 0.06 -0.29 -0.04 7.59 7.18 1ss9A1 TRP 176 HZ2 -0.74 0.13 0.05 -0.04 7.44 6.84 1ss9A1 TRP 176 HZ3 -0.07 -0.09 -0.20 -0.04 7.13 6.72 1ss9A1 TRP 176 HH2 -0.18 -0.11 -0.10 -0.04 7.19 6.76 1ss9A1 VAL 177 H 0.13 0.78 -0.13 -0.55 8.24 8.47 1ss9A1 VAL 177 HA 0.06 -0.08 0.26 -0.75 4.13 3.61 1ss9A1 VAL 177 HB -0.11 0.14 0.08 -0.04 2.12 2.19 1ss9A1 VAL 177 HG13 -0.09 -0.03 0.02 -0.04 0.97 0.83 1ss9A1 VAL 177 HG23 -0.45 0.04 0.03 -0.04 0.95 0.53 1ss9A1 GLU 178 H -0.05 0.38 -0.72 -0.55 8.60 7.67 1ss9A1 GLU 178 HA -0.06 0.07 0.71 -0.75 4.29 4.25 1ss9A1 GLU 178 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 1ss9A1 GLU 178 HB3 -0.06 0.13 0.11 -0.04 1.99 2.13 1ss9A1 GLU 178 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 1ss9A1 GLU 178 HG3 -0.07 -0.01 -0.01 -0.04 2.34 2.21 1ss9A1 GLN 179 H -0.20 0.37 -0.03 -0.55 8.47 8.07 1ss9A1 GLN 179 HA -0.31 0.06 0.58 -0.75 4.36 3.93 1ss9A1 GLN 179 HB2 -0.25 0.06 0.18 -0.04 2.15 2.10 1ss9A1 GLN 179 HB3 -0.55 0.03 0.17 -0.04 2.02 1.62 1ss9A1 GLN 179 HG2 -0.71 -0.00 -0.03 -0.04 2.40 1.62 1ss9A1 GLN 179 HG3 -0.50 -0.02 0.08 -0.04 2.39 1.91 1ss9A1 GLN 179 HE21 -0.10 -0.03 -0.01 -0.04 6.97 6.79 1ss9A1 GLN 179 HE22 -0.20 -0.01 0.00 -0.04 7.69 7.44 1ss9A1 TYR 180 H -0.46 0.58 0.04 -0.55 8.29 7.90 1ss9A1 TYR 180 HA -0.36 0.27 0.93 -0.75 4.56 4.66 1ss9A1 TYR 180 HB2 -1.61 -0.03 0.01 -0.04 3.06 1.39 1ss9A1 TYR 180 HB3 -0.53 -0.11 0.13 -0.04 2.98 2.43 1ss9A1 TYR 180 HD2 -1.13 0.09 0.04 -0.04 7.15 6.11 1ss9A1 TYR 180 HE2 -0.32 0.01 -0.13 -0.04 6.85 6.37 1ss9A1 LYS 181 H -0.16 0.30 -0.47 -0.55 8.42 7.53 1ss9A1 LYS 181 HA -0.02 -0.03 0.45 -0.75 4.32 3.97 1ss9A1 LYS 181 HB2 -0.05 0.56 0.28 -0.04 1.87 2.62 1ss9A1 LYS 181 HB3 -0.06 -0.02 0.07 -0.04 1.79 1.74 1ss9A1 LYS 181 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.45 1ss9A1 LYS 181 HG3 -0.00 -0.06 -0.15 -0.04 1.46 1.21 1ss9A1 LYS 181 HD2 0.03 -0.12 0.17 -0.04 1.69 1.73 1ss9A1 LYS 181 HD3 0.02 0.09 0.14 -0.04 1.68 1.89 1ss9A1 LYS 181 HE2 0.04 -0.06 0.02 -0.04 2.99 2.95 1ss9A1 LYS 181 HE3 0.07 -0.04 0.08 -0.04 2.99 3.06 1ss9A1 ASP 182 H -0.08 0.17 -0.29 -0.55 8.40 7.66 1ss9A1 ASP 182 HA -0.01 0.18 0.72 -0.75 4.63 4.76 1ss9A1 ASP 182 HB2 -0.06 0.03 0.10 -0.04 2.71 2.74 1ss9A1 ASP 182 HB3 -0.03 0.00 0.20 -0.04 2.70 2.83 1ss9A1 VAL 183 H 0.01 0.15 -0.42 -0.55 8.24 7.44 1ss9A1 VAL 183 HA 0.03 0.09 0.56 -0.75 4.13 4.05 1ss9A1 VAL 183 HB -0.01 0.11 -0.15 -0.04 2.12 2.02 1ss9A1 VAL 183 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1ss9A1 VAL 183 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 1ss9A1 MET 184 H 0.06 0.40 0.15 -0.55 8.47 8.54 1ss9A1 MET 184 HA 0.25 -0.00 0.40 -0.75 4.52 4.42 1ss9A1 MET 184 HB2 0.30 -0.28 0.09 -0.04 2.15 2.22 1ss9A1 MET 184 HB3 0.27 0.12 0.09 -0.04 2.03 2.47 1ss9A1 MET 184 HG2 0.09 0.17 0.17 -0.04 2.63 3.01 1ss9A1 MET 184 HG3 0.15 -0.12 -0.06 -0.04 2.56 2.49 1ss9A1 MET 184 HE3 0.25 -0.04 -0.04 -0.04 2.10 2.22 1ss9A1 GLN 185 H 0.23 -0.05 0.23 -0.55 8.47 8.32 1ss9A1 GLN 185 HA -0.08 0.24 0.83 -0.75 4.36 4.59 1ss9A1 GLN 185 HB2 -0.75 -0.04 0.01 -0.04 2.15 1.32 1ss9A1 GLN 185 HB3 -0.49 -0.03 0.12 -0.04 2.02 1.57 1ss9A1 GLN 185 HG2 -0.04 0.01 -0.08 -0.04 2.40 2.25 1ss9A1 GLN 185 HG3 0.12 0.30 -0.53 -0.04 2.39 2.24 1ss9A1 GLN 185 HE21 0.20 -0.04 -0.01 -0.04 6.97 7.07 1ss9A1 GLN 185 HE22 0.15 0.18 -0.01 -0.04 7.69 7.97 1ss9A1 TYR 186 H 0.19 -0.01 0.14 -0.55 8.29 8.05 1ss9A1 TYR 186 HA 0.05 0.30 0.97 -0.75 4.56 5.13 1ss9A1 TYR 186 HB2 0.18 -0.00 -0.02 -0.04 3.06 3.18 1ss9A1 TYR 186 HB3 0.08 -0.03 0.13 -0.04 2.98 3.12 1ss9A1 TYR 186 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.02 1ss9A1 TYR 186 HE2 -0.91 0.04 -0.07 -0.04 6.85 5.86 1ss9A1 GLN 187 H 0.16 0.13 -0.10 -0.55 8.47 8.11 1ss9A1 GLN 187 HA 0.23 0.17 0.28 -0.75 4.36 4.29 1ss9A1 GLN 187 HB2 -0.06 0.09 -0.16 -0.04 2.15 1.97 1ss9A1 GLN 187 HB3 -0.06 0.07 0.12 -0.04 2.02 2.11 1ss9A1 GLN 187 HG2 0.21 0.21 -0.11 -0.04 2.40 2.68 1ss9A1 GLN 187 HG3 0.10 -0.14 -0.34 -0.04 2.39 1.97 1ss9A1 GLN 187 HE21 -0.02 0.07 -0.10 -0.04 6.97 6.89 1ss9A1 GLN 187 HE22 -0.10 -0.07 -0.10 -0.04 7.69 7.38 1ss9A1 ASP 188 H -0.50 0.23 0.12 -0.55 8.40 7.71 1ss9A1 ASP 188 HA 0.02 0.05 0.35 -0.75 4.63 4.29 1ss9A1 ASP 188 HB2 -0.10 0.03 0.06 -0.04 2.71 2.66 1ss9A1 ASP 188 HB3 -0.65 0.01 0.02 -0.04 2.70 2.04 1ss9A1 GLU 189 H -0.01 0.34 -0.50 -0.55 8.60 7.89 1ss9A1 GLU 189 HA -0.07 0.07 0.44 -0.75 4.29 3.98 1ss9A1 GLU 189 HB2 0.07 -0.05 0.09 -0.04 2.09 2.16 1ss9A1 GLU 189 HB3 0.18 0.14 0.05 -0.04 1.99 2.31 1ss9A1 GLU 189 HG2 0.27 0.01 -0.13 -0.04 2.34 2.45 1ss9A1 GLU 189 HG3 -0.04 0.06 0.12 -0.04 2.34 2.43 1ss9A1 ASP 190 H 0.07 0.57 -0.30 -0.55 8.40 8.19 1ss9A1 ASP 190 HA 0.02 0.07 0.45 -0.75 4.63 4.42 1ss9A1 ASP 190 HB2 0.22 0.16 0.08 -0.04 2.71 3.14 1ss9A1 ASP 190 HB3 0.41 0.09 -0.06 -0.04 2.70 3.10 1ss9A1 ILE 191 H -0.23 0.30 -0.16 -0.55 8.25 7.61 1ss9A1 ILE 191 HA -1.54 0.07 0.32 -0.75 4.18 2.28 1ss9A1 ILE 191 HB -0.22 0.06 0.10 -0.04 1.89 1.79 1ss9A1 ILE 191 HG12 -0.02 0.06 -0.02 -0.04 1.49 1.47 1ss9A1 ILE 191 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.02 1ss9A1 ILE 191 HG23 -0.37 0.01 -0.12 -0.04 0.93 0.40 1ss9A1 ILE 191 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.65 1ss9A1 LEU 192 H -0.36 0.45 -0.24 -0.55 8.37 7.68 1ss9A1 LEU 192 HA -0.66 0.04 0.30 -0.75 4.35 3.28 1ss9A1 LEU 192 HB2 -0.11 0.05 0.00 -0.04 1.64 1.54 1ss9A1 LEU 192 HB3 0.33 -0.00 -0.09 -0.04 1.64 1.84 1ss9A1 LEU 192 HG -0.09 0.31 0.10 -0.04 1.64 1.92 1ss9A1 LEU 192 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.90 1ss9A1 LEU 192 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 1ss9A1 ASN 193 H -0.63 0.32 -0.34 -0.55 8.53 7.33 1ss9A1 ASN 193 HA -0.49 0.02 0.34 -0.75 4.76 3.87 1ss9A1 ASN 193 HB2 -0.67 0.08 0.17 -0.04 2.88 2.41 1ss9A1 ASN 193 HB3 -0.51 -0.02 -0.08 -0.04 2.79 2.14 1ss9A1 ASN 193 HD21 -1.67 0.32 0.12 -0.04 7.03 5.76 1ss9A1 ASN 193 HD22 -1.10 0.65 0.16 -0.04 7.74 7.41 1ss9A1 GLY 194 H -0.88 0.60 -0.10 -0.55 8.43 7.51 1ss9A1 GLY 194 HA2 -0.22 0.06 0.36 -0.51 4.01 3.71 1ss9A1 GLY 194 HA3 -0.83 0.04 0.31 -0.51 4.01 3.02 1ss9A1 LEU 195 H -1.07 0.52 -0.11 -0.55 8.37 7.16 1ss9A1 LEU 195 HA -0.50 0.04 0.38 -0.75 4.35 3.52 1ss9A1 LEU 195 HB2 -1.48 0.07 0.08 -0.04 1.64 0.26 1ss9A1 LEU 195 HB3 -1.34 -0.06 -0.05 -0.04 1.64 0.16 1ss9A1 LEU 195 HG -0.96 0.07 0.05 -0.04 1.64 0.76 1ss9A1 LEU 195 HD13 -0.65 -0.05 -0.17 -0.04 0.93 0.01 1ss9A1 LEU 195 HD23 -0.31 0.03 -0.06 -0.04 0.89 0.51 1ss9A1 PHE 196 H -0.52 0.42 -0.28 -0.55 8.34 7.41 1ss9A1 PHE 196 HA -0.37 0.27 0.96 -0.75 4.62 4.73 1ss9A1 PHE 196 HB2 -0.01 0.04 -0.03 -0.04 3.15 3.10 1ss9A1 PHE 196 HB3 -0.02 -0.08 0.06 -0.04 3.06 2.97 1ss9A1 PHE 196 HD2 -0.90 0.10 -0.21 -0.04 7.28 6.23 1ss9A1 PHE 196 HE2 -1.08 -0.03 -0.09 -0.04 7.38 6.14 1ss9A1 PHE 196 HZ -1.48 -0.05 -0.06 -0.04 7.32 5.69 1ss9A1 LYS 197 H -0.08 0.38 -0.25 -0.55 8.42 7.92 1ss9A1 LYS 197 HA 0.09 -0.11 0.38 -0.75 4.32 3.94 1ss9A1 LYS 197 HB2 0.03 -0.16 0.01 -0.04 1.87 1.70 1ss9A1 LYS 197 HB3 -0.03 0.12 0.08 -0.04 1.79 1.93 1ss9A1 LYS 197 HG2 -0.05 0.37 0.08 -0.04 1.46 1.82 1ss9A1 LYS 197 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.33 1ss9A1 LYS 197 HD2 0.02 -0.16 -0.11 -0.04 1.69 1.40 1ss9A1 LYS 197 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.51 1ss9A1 LYS 197 HE2 0.05 -0.10 -0.01 -0.04 2.99 2.88 1ss9A1 LYS 197 HE3 0.07 0.08 -0.07 -0.04 2.99 3.03 1ss9A1 GLY 198 H 0.10 0.05 0.20 -0.55 8.43 8.23 1ss9A1 GLY 198 HA2 0.06 -0.05 0.39 -0.51 4.01 3.90 1ss9A1 GLY 198 HA3 0.07 0.16 0.56 -0.51 4.01 4.29 1ss9A1 GLY 199 H 0.16 0.56 -0.28 -0.55 8.43 8.32 1ss9A1 GLY 199 HA2 0.06 0.17 0.85 -0.51 4.01 4.57 1ss9A1 GLY 199 HA3 0.26 0.02 0.35 -0.51 4.01 4.13 1ss9A1 VAL 200 H -0.03 0.09 -0.01 -0.55 8.24 7.74 1ss9A1 VAL 200 HA -0.11 0.22 1.08 -0.75 4.13 4.57 1ss9A1 VAL 200 HB -0.25 -0.11 0.02 -0.04 2.12 1.75 1ss9A1 VAL 200 HG13 -0.51 -0.00 -0.30 -0.04 0.97 0.12 1ss9A1 VAL 200 HG23 0.13 0.05 -0.20 -0.04 0.95 0.89 1ss9A1 CYS 201 H -0.21 0.72 0.42 -0.55 8.50 8.88 1ss9A1 CYS 201 HA -0.14 0.09 0.78 -0.75 4.58 4.56 1ss9A1 CYS 201 HB2 -0.13 -0.00 0.11 -0.04 2.97 2.91 1ss9A1 CYS 201 HB3 -0.07 0.04 -0.01 -0.04 2.97 2.89 1ss9A1 TYR 202 H 0.11 0.15 0.16 -0.55 8.29 8.15 1ss9A1 TYR 202 HA 0.02 0.34 1.05 -0.75 4.56 5.21 1ss9A1 TYR 202 HB2 0.07 -0.04 0.03 -0.04 3.06 3.08 1ss9A1 TYR 202 HB3 0.06 0.02 0.05 -0.04 2.98 3.08 1ss9A1 TYR 202 HD2 0.14 0.01 -0.09 -0.04 7.15 7.17 1ss9A1 TYR 202 HE2 0.21 0.10 -0.07 -0.04 6.85 7.05 1ss9A1 ALA 203 H 0.16 0.47 0.17 -0.55 8.40 8.65 1ss9A1 ALA 203 HA 0.12 0.16 0.79 -0.75 4.34 4.65 1ss9A1 ALA 203 HB3 0.14 -0.01 -0.10 -0.04 1.41 1.39 1ss9A1 ASN 204 H 0.19 0.11 0.13 -0.55 8.53 8.42 1ss9A1 ASN 204 HA 0.04 0.26 0.51 -0.75 4.76 4.82 1ss9A1 ASN 204 HB2 0.06 0.07 0.18 -0.04 2.88 3.15 1ss9A1 ASN 204 HB3 0.01 -0.13 0.10 -0.04 2.79 2.74 1ss9A1 ASN 204 HD21 -0.03 1.05 0.29 -0.04 7.03 8.30 1ss9A1 ASN 204 HD22 -0.00 -0.01 0.23 -0.04 7.74 7.91 1ss9A1 SER 205 H -0.00 0.63 0.16 -0.55 8.46 8.70 1ss9A1 SER 205 HA 0.07 0.07 0.37 -0.75 4.49 4.24 1ss9A1 SER 205 HB2 0.03 0.01 -0.10 -0.04 3.95 3.85 1ss9A1 SER 205 HB3 0.05 -0.07 0.11 -0.04 3.93 3.98 1ss9A1 ARG 206 H -0.08 0.12 -0.62 -0.55 8.46 7.33 1ss9A1 ARG 206 HA -0.11 0.07 0.47 -0.75 4.34 4.01 1ss9A1 ARG 206 HB2 -0.32 0.11 0.08 -0.04 1.90 1.73 1ss9A1 ARG 206 HB3 -0.22 -0.08 0.01 -0.04 1.80 1.47 1ss9A1 ARG 206 HG2 -0.57 -0.10 -0.04 -0.04 1.67 0.92 1ss9A1 ARG 206 HG3 -1.32 -0.02 -0.20 -0.04 1.67 0.08 1ss9A1 ARG 206 HD2 -0.21 -0.04 0.07 -0.04 3.22 2.99 1ss9A1 ARG 206 HD3 -0.36 -0.07 -0.03 -0.04 3.22 2.72 1ss9A1 PHE 207 H 0.04 0.44 -0.28 -0.55 8.34 7.98 1ss9A1 PHE 207 HA 0.07 0.13 0.69 -0.75 4.62 4.75 1ss9A1 PHE 207 HB2 0.05 0.08 -0.03 -0.04 3.15 3.22 1ss9A1 PHE 207 HB3 0.06 0.01 0.08 -0.04 3.06 3.16 1ss9A1 PHE 207 HD2 0.05 0.03 -0.04 -0.04 7.28 7.28 1ss9A1 PHE 207 HE2 0.05 0.17 -0.01 -0.04 7.38 7.55 1ss9A1 PHE 207 HZ 0.04 0.00 -0.09 -0.04 7.32 7.23 1ss9A1 ASN 208 H 0.15 0.29 -0.70 -0.55 8.53 7.73 1ss9A1 ASN 208 HA 0.16 0.08 0.32 -0.75 4.76 4.57 1ss9A1 ASN 208 HB2 0.16 0.09 -0.30 -0.04 2.88 2.79 1ss9A1 ASN 208 HB3 0.14 -0.02 0.08 -0.04 2.79 2.95 1ss9A1 ASN 208 HD21 0.20 -0.24 -0.04 -0.04 7.03 6.91 1ss9A1 ASN 208 HD22 0.15 0.07 0.05 -0.04 7.74 7.97 1ss9A1 PHE 209 H 0.26 0.89 0.21 -0.55 8.34 9.14 1ss9A1 PHE 209 HA -0.01 0.05 0.67 -0.75 4.62 4.58 1ss9A1 PHE 209 HB2 -0.01 0.04 0.19 -0.04 3.15 3.33 1ss9A1 PHE 209 HB3 0.07 -0.07 0.24 -0.04 3.06 3.25 1ss9A1 PHE 209 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.18 1ss9A1 PHE 209 HE2 -0.29 0.01 -0.08 -0.04 7.38 6.97 1ss9A1 PHE 209 HZ -0.27 0.06 -0.05 -0.04 7.32 7.02 1ss9A1 MET 210 H -0.26 0.11 0.35 -0.55 8.47 8.12 1ss9A1 MET 210 HA -0.17 0.46 1.05 -0.75 4.52 5.10 1ss9A1 MET 210 HB2 -0.12 -0.17 0.19 -0.04 2.15 2.01 1ss9A1 MET 210 HB3 -0.16 0.01 0.27 -0.04 2.03 2.11 1ss9A1 MET 210 HG2 -0.12 0.10 0.04 -0.04 2.63 2.61 1ss9A1 MET 210 HG3 0.06 0.13 -0.27 -0.04 2.56 2.44 1ss9A1 MET 210 HE3 0.08 0.03 0.09 -0.04 2.10 2.27 1ss9A1 PRO 211 HA -0.05 0.09 0.49 -0.51 4.44 4.46 1ss9A1 PRO 211 HB2 -0.05 -0.04 0.12 -0.04 2.28 2.27 1ss9A1 PRO 211 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1ss9A1 PRO 211 HG2 -0.10 0.23 0.12 -0.04 2.03 2.24 1ss9A1 PRO 211 HG3 -0.05 0.05 0.13 -0.04 2.03 2.12 1ss9A1 PRO 211 HD2 -0.16 -0.01 0.29 -0.04 3.68 3.76 1ss9A1 PRO 211 HD3 -0.18 0.39 0.41 -0.04 3.65 4.23 1ss9A1 THR 212 H -0.06 0.11 -0.08 -0.55 8.28 7.70 1ss9A1 THR 212 HA 0.08 0.15 0.37 -0.75 4.39 4.24 1ss9A1 THR 212 HB -0.07 -0.12 0.07 -0.04 4.32 4.16 1ss9A1 THR 212 HG23 -0.14 0.02 -0.18 -0.04 1.22 0.89 1ss9A1 ASN 213 H -0.23 0.02 -0.28 -0.55 8.53 7.49 1ss9A1 ASN 213 HA -0.24 0.09 0.46 -0.75 4.76 4.32 1ss9A1 ASN 213 HB2 -0.72 0.06 0.27 -0.04 2.88 2.45 1ss9A1 ASN 213 HB3 -0.34 0.08 0.08 -0.04 2.79 2.57 1ss9A1 ASN 213 HD21 -0.08 0.06 0.13 -0.04 7.03 7.10 1ss9A1 ASN 213 HD22 -0.08 0.08 0.10 -0.04 7.74 7.80 1ss9A1 TYR 214 H -0.39 0.52 -0.07 -0.55 8.29 7.80 1ss9A1 TYR 214 HA -0.19 0.02 0.38 -0.75 4.56 4.01 1ss9A1 TYR 214 HB2 -0.33 -0.02 0.08 -0.04 3.06 2.74 1ss9A1 TYR 214 HB3 -0.14 0.14 0.28 -0.04 2.98 3.22 1ss9A1 TYR 214 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.04 1ss9A1 TYR 214 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1ss9A1 ALA 215 H 0.18 0.71 0.07 -0.55 8.40 8.81 1ss9A1 ALA 215 HA 0.06 -0.00 0.33 -0.75 4.34 3.98 1ss9A1 ALA 215 HB3 0.17 0.00 0.06 -0.04 1.41 1.60 1ss9A1 PHE 216 H 0.26 0.35 -0.56 -0.55 8.34 7.84 1ss9A1 PHE 216 HA -0.05 0.05 0.33 -0.75 4.62 4.19 1ss9A1 PHE 216 HB2 -0.07 0.16 0.20 -0.04 3.15 3.40 1ss9A1 PHE 216 HB3 -0.05 -0.04 0.03 -0.04 3.06 2.96 1ss9A1 PHE 216 HD2 -0.02 0.01 0.01 -0.04 7.28 7.23 1ss9A1 PHE 216 HE2 0.01 -0.10 -0.03 -0.04 7.38 7.21 1ss9A1 PHE 216 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1ss9A1 MET 217 H -0.06 0.66 -0.08 -0.55 8.47 8.43 1ss9A1 MET 217 HA -0.04 -0.04 0.42 -0.75 4.52 4.11 1ss9A1 MET 217 HB2 -0.37 0.17 0.14 -0.04 2.15 2.04 1ss9A1 MET 217 HB3 -0.18 -0.08 0.08 -0.04 2.03 1.81 1ss9A1 MET 217 HG2 0.03 0.13 0.15 -0.04 2.63 2.90 1ss9A1 MET 217 HG3 -0.04 -0.12 0.08 -0.04 2.56 2.44 1ss9A1 MET 217 HE3 -0.19 -0.02 0.02 -0.04 2.10 1.87 1ss9A1 ALA 218 H -0.13 0.37 -0.73 -0.55 8.40 7.36 1ss9A1 ALA 218 HA -0.09 0.11 0.72 -0.75 4.34 4.33 1ss9A1 ALA 218 HB3 -0.09 0.00 0.13 -0.04 1.41 1.41 1ss9A1 ASN 219 H -0.09 0.25 -0.47 -0.55 8.53 7.68 1ss9A1 ASN 219 HA -0.19 0.08 0.17 -0.75 4.76 4.06 1ss9A1 ASN 219 HB2 -0.10 0.10 0.32 -0.04 2.88 3.15 1ss9A1 ASN 219 HB3 -0.06 -0.02 0.16 -0.04 2.79 2.83 1ss9A1 ASN 219 HD21 -0.07 -0.03 -0.27 -0.04 7.03 6.62 1ss9A1 ASN 219 HD22 -0.12 -0.01 0.25 -0.04 7.74 7.83 1ss9A1 ALA 222 HA -0.08 -0.06 0.22 -0.75 4.34 3.66 1ss9A1 ALA 222 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.37 1ss9A1 SER 223 H 0.25 0.08 0.07 -0.55 8.46 8.31 1ss9A1 SER 223 HA 0.33 -0.13 0.40 -0.75 4.49 4.34 1ss9A1 SER 223 HB2 0.15 -0.01 0.02 -0.04 3.95 4.07 1ss9A1 SER 223 HB3 0.09 0.12 -0.07 -0.04 3.93 4.03 1ss9A1 ARG 224 H 0.20 0.04 0.05 -0.55 8.46 8.21 1ss9A1 ARG 224 HA -0.10 0.15 0.34 -0.75 4.34 3.97 1ss9A1 ARG 224 HB2 0.04 -0.03 0.01 -0.04 1.90 1.88 1ss9A1 ARG 224 HB3 -0.12 -0.06 -0.04 -0.04 1.80 1.54 1ss9A1 ARG 224 HG2 -0.03 0.20 -0.06 -0.04 1.67 1.74 1ss9A1 ARG 224 HG3 -0.43 -0.03 0.08 -0.04 1.67 1.24 1ss9A1 ARG 224 HD2 -0.14 0.05 0.11 -0.04 3.22 3.20 1ss9A1 ARG 224 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.18 1ss9A1 HIS 225 H -0.11 0.08 -0.53 -0.55 8.41 7.30 1ss9A1 HIS 225 HA -0.13 0.20 0.72 -0.75 4.63 4.67 1ss9A1 HIS 225 HB2 -0.78 -0.05 -0.10 -0.04 3.26 2.29 1ss9A1 HIS 225 HB3 -0.16 -0.26 0.11 -0.04 3.20 2.85 1ss9A1 HIS 225 HD2 -0.03 -0.11 0.05 -0.04 6.97 6.84 1ss9A1 HIS 225 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1ss9A1 THR 226 H 0.08 0.05 0.17 -0.55 8.28 8.03 1ss9A1 THR 226 HA 0.05 0.26 0.76 -0.75 4.39 4.70 1ss9A1 THR 226 HB 0.03 0.03 0.06 -0.04 4.32 4.40 1ss9A1 THR 226 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 1ss9A1 ASP 227 H 0.10 -0.06 0.07 -0.55 8.40 7.96 1ss9A1 ASP 227 HA 0.08 0.14 0.41 -0.75 4.63 4.50 1ss9A1 ASP 227 HB2 0.12 0.09 0.14 -0.04 2.71 3.01 1ss9A1 ASP 227 HB3 0.11 -0.06 0.10 -0.04 2.70 2.81 1ss9A1 PRO 228 HA 0.05 0.14 0.42 -0.51 4.44 4.54 1ss9A1 PRO 228 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 1ss9A1 PRO 228 HB3 0.04 0.09 0.14 -0.04 2.02 2.24 1ss9A1 PRO 228 HG2 0.05 -0.05 0.11 -0.04 2.03 2.10 1ss9A1 PRO 228 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 1ss9A1 PRO 228 HD2 0.06 0.02 0.25 -0.04 3.68 3.97 1ss9A1 PRO 228 HD3 0.05 0.23 0.21 -0.04 3.65 4.10 1ss9A1 LEU 229 H 0.08 0.10 -0.22 -0.55 8.37 7.78 1ss9A1 LEU 229 HA 0.05 0.13 0.38 -0.75 4.35 4.16 1ss9A1 LEU 229 HB2 0.09 0.03 0.08 -0.04 1.64 1.80 1ss9A1 LEU 229 HB3 0.14 -0.05 0.06 -0.04 1.64 1.74 1ss9A1 LEU 229 HG 0.09 0.03 0.01 -0.04 1.64 1.72 1ss9A1 LEU 229 HD13 0.14 0.02 0.01 -0.04 0.93 1.05 1ss9A1 LEU 229 HD23 0.10 -0.00 -0.27 -0.04 0.89 0.68 1ss9A1 TYR 230 H 0.12 0.09 -0.22 -0.55 8.29 7.73 1ss9A1 TYR 230 HA -0.35 0.04 0.32 -0.75 4.56 3.81 1ss9A1 TYR 230 HB2 -0.68 0.01 0.03 -0.04 3.06 2.37 1ss9A1 TYR 230 HB3 -0.17 0.12 -0.01 -0.04 2.98 2.88 1ss9A1 TYR 230 HD2 -0.97 0.07 -0.20 -0.04 7.15 6.02 1ss9A1 TYR 230 HE2 -0.15 -0.04 -0.06 -0.04 6.85 6.56 1ss9A1 ARG 231 H 0.14 0.49 -0.25 -0.55 8.46 8.28 1ss9A1 ARG 231 HA 0.02 -0.02 0.29 -0.75 4.34 3.89 1ss9A1 ARG 231 HB2 0.07 0.07 0.00 -0.04 1.90 2.00 1ss9A1 ARG 231 HB3 0.04 0.01 -0.08 -0.04 1.80 1.73 1ss9A1 ARG 231 HG2 0.12 -0.03 -0.03 -0.04 1.67 1.68 1ss9A1 ARG 231 HG3 0.19 -0.05 -0.16 -0.04 1.67 1.61 1ss9A1 ARG 231 HD2 0.07 0.02 -0.01 -0.04 3.22 3.25 1ss9A1 ARG 231 HD3 0.08 0.13 -0.23 -0.04 3.22 3.15 1ss9A1 ASP 232 H -0.00 0.43 -0.39 -0.55 8.40 7.90 1ss9A1 ASP 232 HA -0.01 0.04 0.43 -0.75 4.63 4.34 1ss9A1 ASP 232 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 1ss9A1 ASP 232 HB3 0.01 0.10 0.22 -0.04 2.70 2.99 1ss9A1 ARG 233 H -0.10 0.49 -0.13 -0.55 8.46 8.16 1ss9A1 ARG 233 HA -0.03 0.04 0.46 -0.75 4.34 4.06 1ss9A1 ARG 233 HB2 -0.25 0.02 0.12 -0.04 1.90 1.75 1ss9A1 ARG 233 HB3 -0.07 -0.03 -0.10 -0.04 1.80 1.57 1ss9A1 ARG 233 HG2 -0.01 0.21 -0.01 -0.04 1.67 1.82 1ss9A1 ARG 233 HG3 -0.00 -0.10 -0.12 -0.04 1.67 1.41 1ss9A1 ARG 233 HD2 0.09 -0.04 -0.59 -0.04 3.22 2.65 1ss9A1 ARG 233 HD3 0.04 -0.01 -0.24 -0.04 3.22 2.97 1ss9A1 THR 234 H -0.34 0.79 0.04 -0.55 8.28 8.23 1ss9A1 THR 234 HA -0.20 -0.02 0.44 -0.75 4.39 3.86 1ss9A1 THR 234 HB -0.30 -0.08 0.11 -0.04 4.32 4.01 1ss9A1 THR 234 HG23 -1.06 0.00 -0.02 -0.04 1.22 0.09 1ss9A1 ASN 235 H -0.08 0.26 -0.90 -0.55 8.53 7.26 1ss9A1 ASN 235 HA -0.01 0.05 0.72 -0.75 4.76 4.76 1ss9A1 ASN 235 HB2 -0.02 0.13 0.08 -0.04 2.88 3.03 1ss9A1 ASN 235 HB3 -0.03 0.11 0.16 -0.04 2.79 2.99 1ss9A1 ASN 235 HD21 -0.02 -0.04 -0.10 -0.04 7.03 6.83 1ss9A1 ASN 235 HD22 -0.02 -0.01 -0.10 -0.04 7.74 7.58 1ss9A1 THR 236 H 0.01 0.19 0.04 -0.55 8.28 7.97 1ss9A1 THR 236 HA -0.03 -0.12 0.31 -0.75 4.39 3.80 1ss9A1 THR 236 HB 0.00 0.03 0.03 -0.04 4.32 4.34 1ss9A1 THR 236 HG23 -0.25 -0.03 -0.39 -0.04 1.22 0.51 1ss9A1 VAL 237 H -0.09 0.04 0.12 -0.55 8.24 7.76 1ss9A1 VAL 237 HA -0.07 0.12 0.74 -0.75 4.13 4.17 1ss9A1 VAL 237 HB -0.08 -0.09 0.18 -0.04 2.12 2.09 1ss9A1 VAL 237 HG13 -0.04 0.06 -0.06 -0.04 0.97 0.88 1ss9A1 VAL 237 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 1ss9A1 MET 238 H -0.10 0.16 0.02 -0.55 8.47 8.01 1ss9A1 MET 238 HA -0.18 -0.11 0.17 -0.75 4.52 3.65 1ss9A1 MET 238 HB2 -0.10 0.02 0.11 -0.04 2.15 2.15 1ss9A1 MET 238 HB3 -0.08 0.05 -0.06 -0.04 2.03 1.90 1ss9A1 MET 238 HG2 -0.12 0.03 0.02 -0.04 2.63 2.52 1ss9A1 MET 238 HG3 -0.14 -0.05 0.07 -0.04 2.56 2.40 1ss9A1 MET 238 HE3 -0.43 0.00 0.00 -0.04 2.10 1.63 1ss9A1 PRO 239 HA -0.13 -0.05 0.36 -0.51 4.44 4.10 1ss9A1 PRO 239 HB2 -0.02 0.12 -0.01 -0.04 2.28 2.33 1ss9A1 PRO 239 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 1ss9A1 PRO 239 HG2 -0.05 0.05 -0.04 -0.04 2.03 1.95 1ss9A1 PRO 239 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 1ss9A1 PRO 239 HD2 -0.06 0.12 0.40 -0.04 3.68 4.10 1ss9A1 PRO 239 HD3 -0.04 0.05 0.03 -0.04 3.65 3.65 1ss9A1 VAL 240 H -0.20 0.07 0.08 -0.55 8.24 7.64 1ss9A1 VAL 240 HA -0.30 0.02 0.46 -0.75 4.13 3.56 1ss9A1 VAL 240 HB -0.00 0.00 0.08 -0.04 2.12 2.15 1ss9A1 VAL 240 HG13 0.10 0.00 -0.25 -0.04 0.97 0.78 1ss9A1 VAL 240 HG23 -1.42 -0.01 0.00 -0.04 0.95 -0.51 1ss9A1 ALA 241 H -0.17 0.36 0.33 -0.55 8.40 8.37 1ss9A1 ALA 241 HA 0.01 0.11 0.79 -0.75 4.34 4.50 1ss9A1 ALA 241 HB3 -0.11 0.07 -0.01 -0.04 1.41 1.32 1ss9A1 VAL 242 H 0.06 0.43 0.23 -0.55 8.24 8.41 1ss9A1 VAL 242 HA 0.16 0.19 0.92 -0.75 4.13 4.65 1ss9A1 VAL 242 HB 0.18 -0.12 -0.46 -0.04 2.12 1.68 1ss9A1 VAL 242 HG13 0.12 -0.02 -0.36 -0.04 0.97 0.68 1ss9A1 VAL 242 HG23 0.25 0.02 -0.20 -0.04 0.95 0.97 1ss9A1 SER 243 H 0.17 0.74 0.18 -0.55 8.46 9.00 1ss9A1 SER 243 HA 0.24 0.17 0.80 -0.75 4.49 4.95 1ss9A1 SER 243 HB2 0.13 0.08 0.19 -0.04 3.95 4.30 1ss9A1 SER 243 HB3 -0.27 0.01 -0.05 -0.04 3.93 3.58 1ss9A1 HIS 244 H 0.00 0.93 0.18 -0.55 8.41 8.98 1ss9A1 HIS 244 HA -0.08 0.23 0.97 -0.75 4.63 4.99 1ss9A1 HIS 244 HB2 0.04 0.04 -0.24 -0.04 3.26 3.06 1ss9A1 HIS 244 HB3 -0.02 -0.05 -0.10 -0.04 3.20 2.98 1ss9A1 HIS 244 HD2 0.06 -0.01 -0.07 -0.04 6.97 6.90 1ss9A1 HIS 244 HE1 0.12 -0.03 -0.13 -0.04 7.75 7.67 1ss9A1 TYR 245 H -0.01 0.64 0.14 -0.55 8.29 8.51 1ss9A1 TYR 245 HA -0.14 0.05 0.59 -0.75 4.56 4.31 1ss9A1 TYR 245 HB2 -0.28 0.05 0.25 -0.04 3.06 3.03 1ss9A1 TYR 245 HB3 -0.32 0.16 0.28 -0.04 2.98 3.06 1ss9A1 TYR 245 HD2 -0.11 0.07 -0.06 -0.04 7.15 7.00 1ss9A1 TYR 245 HE2 -0.00 0.03 -0.20 -0.04 6.85 6.64 1ss9A1 CYS 246 H -0.46 0.48 -0.33 -0.55 8.50 7.65 1ss9A1 CYS 246 HA -0.34 -0.04 0.31 -0.75 4.58 3.76 1ss9A1 CYS 246 HB2 -0.62 0.01 0.09 -0.04 2.97 2.41 1ss9A1 CYS 246 HB3 -0.27 -0.04 0.16 -0.04 2.97 2.77 1ss9A1 GLY 247 H -0.02 -0.01 0.13 -0.55 8.43 7.98 1ss9A1 GLY 247 HA2 -0.13 -0.03 0.35 -0.51 4.01 3.69 1ss9A1 GLY 247 HA3 -0.19 0.14 0.65 -0.51 4.01 4.09 1ss9A1 PRO 248 HA -0.72 0.05 0.45 -0.51 4.44 3.71 1ss9A1 PRO 248 HB2 -0.14 0.06 0.02 -0.04 2.28 2.19 1ss9A1 PRO 248 HB3 -0.23 -0.04 0.13 -0.04 2.02 1.83 1ss9A1 PRO 248 HG2 -0.14 0.05 0.08 -0.04 2.03 1.98 1ss9A1 PRO 248 HG3 -0.12 0.05 0.08 -0.04 2.03 2.01 1ss9A1 PRO 248 HD2 -0.19 0.12 0.25 -0.04 3.68 3.81 1ss9A1 PRO 248 HD3 -0.22 0.07 0.18 -0.04 3.65 3.64 1ss9A1 ALA 249 H -0.18 0.11 -0.25 -0.55 8.40 7.53 1ss9A1 ALA 249 HA -0.01 0.10 0.75 -0.75 4.34 4.42 1ss9A1 ALA 249 HB3 -0.12 -0.01 0.04 -0.04 1.41 1.29 1ss9A1 LYS 250 H -0.46 0.15 0.20 -0.55 8.42 7.76 1ss9A1 LYS 250 HA -0.80 0.32 0.89 -0.75 4.32 3.98 1ss9A1 LYS 250 HB2 -2.46 -0.09 0.06 -0.04 1.87 -0.65 1ss9A1 LYS 250 HB3 -2.95 0.01 0.09 -0.04 1.79 -1.11 1ss9A1 LYS 250 HG2 -0.61 0.09 -0.16 -0.04 1.46 0.74 1ss9A1 LYS 250 HG3 -0.61 -0.05 -0.03 -0.04 1.46 0.73 1ss9A1 LYS 250 HD2 -0.62 -0.11 -0.03 -0.04 1.69 0.89 1ss9A1 LYS 250 HD3 -0.42 0.30 -0.30 -0.04 1.68 1.22 1ss9A1 LYS 250 HE2 0.01 0.08 -0.07 -0.04 2.99 2.96 1ss9A1 LYS 250 HE3 0.31 -0.12 -0.05 -0.04 2.99 3.08 1ss9A1 PRO 251 HA -0.65 0.06 0.39 -0.51 4.44 3.74 1ss9A1 PRO 251 HB2 -0.60 0.07 0.08 -0.04 2.28 1.79 1ss9A1 PRO 251 HB3 -1.11 0.00 0.11 -0.04 2.02 0.98 1ss9A1 PRO 251 HG2 -1.08 0.03 -0.01 -0.04 2.03 0.93 1ss9A1 PRO 251 HG3 -0.52 0.09 -0.02 -0.04 2.03 1.54 1ss9A1 PRO 251 HD2 -1.39 0.07 0.23 -0.04 3.68 2.55 1ss9A1 PRO 251 HD3 -1.07 0.16 0.20 -0.04 3.65 2.90 1ss9A1 TRP 252 H -1.53 -0.03 -0.52 -0.55 7.97 5.33 1ss9A1 TRP 252 HA -0.51 0.21 0.79 -0.75 4.62 4.36 1ss9A1 TRP 252 HB2 -0.19 0.22 0.18 -0.04 3.23 3.39 1ss9A1 TRP 252 HB3 -1.25 -0.03 0.02 -0.04 3.23 1.92 1ss9A1 TRP 252 HD1 -0.36 0.04 -0.27 -0.04 7.22 6.59 1ss9A1 TRP 252 HE1 -0.60 -0.01 -0.03 -0.04 10.20 9.52 1ss9A1 TRP 252 HE3 -1.12 0.06 -0.05 -0.04 7.59 6.43 1ss9A1 TRP 252 HZ2 -0.62 -0.01 -0.02 -0.04 7.44 6.75 1ss9A1 TRP 252 HZ3 -0.28 0.15 -0.09 -0.04 7.13 6.87 1ss9A1 TRP 252 HH2 -0.38 -0.11 -0.15 -0.04 7.19 6.51 1ss9A1 HIS 253 H -0.52 0.47 -0.19 -0.55 8.41 7.62 1ss9A1 HIS 253 HA 0.01 0.10 0.59 -0.75 4.63 4.57 1ss9A1 HIS 253 HB2 -0.31 0.19 0.13 -0.04 3.26 3.25 1ss9A1 HIS 253 HB3 -0.13 0.03 0.10 -0.04 3.20 3.16 1ss9A1 HIS 253 HD2 0.16 0.10 -0.06 -0.04 6.97 7.13 1ss9A1 HIS 253 HE1 0.01 0.07 0.12 -0.04 7.75 7.90 1ss9A1 ARG 254 H 0.00 0.09 0.13 -0.55 8.46 8.13 1ss9A1 ARG 254 HA 0.00 0.14 0.64 -0.75 4.34 4.36 1ss9A1 ARG 254 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 1ss9A1 ARG 254 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 1ss9A1 ARG 254 HG2 0.03 0.08 -0.02 -0.04 1.67 1.71 1ss9A1 ARG 254 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1ss9A1 ARG 254 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1ss9A1 ARG 254 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 1ss9A1 ASP 255 H -0.03 0.16 0.12 -0.55 8.40 8.11 1ss9A1 ASP 255 HA -0.04 0.04 0.27 -0.75 4.63 4.15 1ss9A1 ASP 255 HB2 -0.04 0.11 0.23 -0.04 2.71 2.96 1ss9A1 ASP 255 HB3 -0.03 -0.02 0.09 -0.04 2.70 2.70 1ss9A1 CYS 256 H -0.08 0.17 -0.17 -0.55 8.50 7.87 1ss9A1 CYS 256 HA -0.12 0.07 0.58 -0.75 4.58 4.36 1ss9A1 CYS 256 HB2 -0.21 0.16 -0.16 -0.04 2.97 2.72 1ss9A1 CYS 256 HB3 -0.20 0.04 0.02 -0.04 2.97 2.79 1ss9A1 THR 257 H -0.09 0.15 0.12 -0.55 8.28 7.91 1ss9A1 THR 257 HA -0.05 0.19 0.67 -0.75 4.39 4.45 1ss9A1 THR 257 HB -0.02 -0.00 0.07 -0.04 4.32 4.31 1ss9A1 THR 257 HG23 -0.03 0.05 -0.12 -0.04 1.22 1.08 1ss9A1 ALA 258 H -0.11 0.00 -0.13 -0.55 8.40 7.62 1ss9A1 ALA 258 HA -0.04 -0.00 0.40 -0.75 4.34 3.94 1ss9A1 ALA 258 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 1ss9A1 TRP 259 H 0.01 0.06 0.15 -0.55 7.97 7.64 1ss9A1 TRP 259 HA -0.06 0.06 0.37 -0.75 4.62 4.25 1ss9A1 TRP 259 HB2 -0.44 0.05 0.12 -0.04 3.23 2.92 1ss9A1 TRP 259 HB3 -0.02 -0.02 0.04 -0.04 3.23 3.19 1ss9A1 TRP 259 HD1 0.15 0.04 0.05 -0.04 7.22 7.42 1ss9A1 TRP 259 HE1 0.10 0.04 0.01 -0.04 10.20 10.31 1ss9A1 TRP 259 HE3 0.26 -0.03 -0.21 -0.04 7.59 7.57 1ss9A1 TRP 259 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.43 1ss9A1 TRP 259 HZ3 0.10 -0.00 -0.12 -0.04 7.13 7.07 1ss9A1 TRP 259 HH2 -0.05 0.06 -0.04 -0.04 7.19 7.12 1ss9A1 GLY 260 H -0.96 0.15 0.15 -0.55 8.43 7.22 1ss9A1 GLY 260 HA2 -0.82 0.01 0.36 -0.51 4.01 3.04 1ss9A1 GLY 260 HA3 -1.33 0.11 0.33 -0.51 4.01 2.61 1ss9A1 ALA 261 H -0.21 0.39 -0.54 -0.55 8.40 7.49 1ss9A1 ALA 261 HA -0.31 0.06 0.31 -0.75 4.34 3.65 1ss9A1 ALA 261 HB3 -0.33 0.03 -0.01 -0.04 1.41 1.06 1ss9A1 GLU 262 H -0.17 0.04 -0.48 -0.55 8.60 7.45 1ss9A1 GLU 262 HA -0.04 0.13 0.47 -0.75 4.29 4.10 1ss9A1 GLU 262 HB2 -0.09 0.02 -0.04 -0.04 2.09 1.94 1ss9A1 GLU 262 HB3 -0.04 0.03 0.03 -0.04 1.99 1.96 1ss9A1 GLU 262 HG2 -0.06 0.04 -0.01 -0.04 2.34 2.28 1ss9A1 GLU 262 HG3 -0.07 0.05 -0.02 -0.04 2.34 2.26 1ss9A1 ARG 263 H -0.10 0.37 -0.16 -0.55 8.46 8.02 1ss9A1 ARG 263 HA -0.03 0.04 0.34 -0.75 4.34 3.94 1ss9A1 ARG 263 HB2 -0.08 -0.02 0.09 -0.04 1.90 1.85 1ss9A1 ARG 263 HB3 -0.01 0.08 -0.01 -0.04 1.80 1.82 1ss9A1 ARG 263 HG2 0.02 0.01 -0.14 -0.04 1.67 1.53 1ss9A1 ARG 263 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.62 1ss9A1 ARG 263 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1ss9A1 ARG 263 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1ss9A1 PHE 264 H 0.11 0.26 -0.58 -0.55 8.34 7.57 1ss9A1 PHE 264 HA 0.01 0.07 0.34 -0.75 4.62 4.28 1ss9A1 PHE 264 HB2 -0.10 -0.03 0.04 -0.04 3.15 3.02 1ss9A1 PHE 264 HB3 -0.08 0.15 0.11 -0.04 3.06 3.21 1ss9A1 PHE 264 HD2 0.06 0.05 -0.13 -0.04 7.28 7.22 1ss9A1 PHE 264 HE2 0.20 0.04 -0.02 -0.04 7.38 7.56 1ss9A1 PHE 264 HZ 0.21 -0.04 -0.07 -0.04 7.32 7.38 1ss9A1 THR 265 H 0.14 0.26 -0.05 -0.55 8.28 8.08 1ss9A1 THR 265 HA 0.00 0.06 0.45 -0.75 4.39 4.15 1ss9A1 THR 265 HB 0.04 -0.00 0.06 -0.04 4.32 4.37 1ss9A1 THR 265 HG23 0.12 0.02 0.10 -0.04 1.22 1.42 1ss9A1 GLU 266 H -0.01 0.52 -0.10 -0.55 8.60 8.46 1ss9A1 GLU 266 HA -0.02 0.01 0.32 -0.75 4.29 3.84 1ss9A1 GLU 266 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.00 1ss9A1 GLU 266 HB3 -0.03 0.11 0.08 -0.04 1.99 2.12 1ss9A1 GLU 266 HG2 -0.02 0.06 -0.19 -0.04 2.34 2.15 1ss9A1 GLU 266 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 1ss9A1 LEU 267 H -0.09 0.40 -0.50 -0.55 8.37 7.64 1ss9A1 LEU 267 HA -0.05 0.09 0.58 -0.75 4.35 4.21 1ss9A1 LEU 267 HB2 -0.15 0.13 0.15 -0.04 1.64 1.72 1ss9A1 LEU 267 HB3 -0.11 -0.06 -0.00 -0.04 1.64 1.43 1ss9A1 LEU 267 HG -0.03 -0.00 -0.04 -0.04 1.64 1.53 1ss9A1 LEU 267 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1ss9A1 LEU 267 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 1ss9A1 ALA 268 H -0.21 0.43 0.01 -0.55 8.40 8.08 1ss9A1 ALA 268 HA -0.17 -0.01 0.50 -0.75 4.34 3.91 1ss9A1 ALA 268 HB3 -0.22 -0.00 0.12 -0.04 1.41 1.28 1ss9A1 GLY 269 H -0.05 0.85 -0.03 -0.55 8.43 8.65 1ss9A1 GLY 269 HA2 -0.01 0.03 0.38 -0.51 4.01 3.91 1ss9A1 GLY 269 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.75 1ss9A1 SER 270 H -0.04 0.18 -1.02 -0.55 8.46 7.04 1ss9A1 SER 270 HA -0.01 0.14 0.84 -0.75 4.49 4.70 1ss9A1 SER 270 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 1ss9A1 SER 270 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1ss9A1 LEU 271 H -0.01 0.29 -0.19 -0.55 8.37 7.91 1ss9A1 LEU 271 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1ss9A1 LEU 271 HB2 0.03 0.08 -0.02 -0.04 1.64 1.69 1ss9A1 LEU 271 HB3 0.05 -0.11 -0.13 -0.04 1.64 1.40 1ss9A1 LEU 271 HG -0.02 0.17 0.18 -0.04 1.64 1.92 1ss9A1 LEU 271 HD13 0.15 -0.01 0.00 -0.04 0.93 1.03 1ss9A1 LEU 271 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1ss9A1 THR 272 H 0.01 0.11 0.19 -0.55 8.28 8.04 1ss9A1 THR 272 HA -0.01 0.14 0.57 -0.75 4.39 4.33 1ss9A1 THR 272 HB -0.01 0.01 0.19 -0.04 4.32 4.47 1ss9A1 THR 272 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.98 1ss9A1 THR 273 H -0.03 0.13 0.00 -0.55 8.28 7.84 1ss9A1 THR 273 HA -0.08 0.18 0.88 -0.75 4.39 4.62 1ss9A1 THR 273 HB -0.12 0.04 0.04 -0.04 4.32 4.24 1ss9A1 THR 273 HG23 -0.21 -0.03 -0.22 -0.04 1.22 0.72 1ss9A1 VAL 274 H -0.11 0.24 -0.02 -0.55 8.24 7.80 1ss9A1 VAL 274 HA -0.18 0.20 0.88 -0.75 4.13 4.27 1ss9A1 VAL 274 HB 0.07 0.11 -0.16 -0.04 2.12 2.09 1ss9A1 VAL 274 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 1ss9A1 VAL 274 HG23 0.11 -0.01 -0.23 -0.04 0.95 0.78 1ss9A1 PRO 275 HA -0.28 0.08 0.45 -0.51 4.44 4.18 1ss9A1 PRO 275 HB2 -0.80 -0.11 -0.04 -0.04 2.28 1.29 1ss9A1 PRO 275 HB3 -0.45 0.01 0.04 -0.04 2.02 1.58 1ss9A1 PRO 275 HG2 -1.62 0.01 -0.02 -0.04 2.03 0.36 1ss9A1 PRO 275 HG3 -0.72 0.09 -0.05 -0.04 2.03 1.32 1ss9A1 PRO 275 HD2 -1.84 0.06 0.13 -0.04 3.68 1.99 1ss9A1 PRO 275 HD3 -1.06 0.41 -0.02 -0.04 3.65 2.95 1ss9A1 GLU 276 H -0.12 0.17 0.17 -0.55 8.60 8.27 1ss9A1 GLU 276 HA -0.03 0.16 0.37 -0.75 4.29 4.04 1ss9A1 GLU 276 HB2 -0.05 0.07 0.16 -0.04 2.09 2.24 1ss9A1 GLU 276 HB3 -0.05 -0.07 0.14 -0.04 1.99 1.97 1ss9A1 GLU 276 HG2 -0.02 0.02 0.00 -0.04 2.34 2.31 1ss9A1 GLU 276 HG3 -0.00 -0.02 -0.22 -0.04 2.34 2.05 1ss9A1 GLU 277 H -0.05 0.05 -0.24 -0.55 8.60 7.82 1ss9A1 GLU 277 HA 0.05 0.10 0.36 -0.75 4.29 4.04 1ss9A1 GLU 277 HB2 0.01 -0.05 0.05 -0.04 2.09 2.05 1ss9A1 GLU 277 HB3 0.15 0.02 -0.06 -0.04 1.99 2.06 1ss9A1 GLU 277 HG2 0.04 -0.02 0.03 -0.04 2.34 2.34 1ss9A1 GLU 277 HG3 0.05 0.03 0.09 -0.04 2.34 2.47 1ss9A1 TRP 278 H 0.14 0.69 -0.57 -0.55 7.97 7.68 1ss9A1 TRP 278 HA -0.10 0.06 0.73 -0.75 4.62 4.55 1ss9A1 TRP 278 HB2 -0.07 0.22 -0.00 -0.04 3.23 3.34 1ss9A1 TRP 278 HB3 -0.09 0.04 -0.05 -0.04 3.23 3.09 1ss9A1 TRP 278 HD1 -0.10 -0.04 -0.41 -0.04 7.22 6.62 1ss9A1 TRP 278 HE1 -0.11 -0.09 -0.08 -0.04 10.20 9.88 1ss9A1 TRP 278 HE3 -0.09 0.08 0.02 -0.04 7.59 7.56 1ss9A1 TRP 278 HZ2 -0.10 -0.01 -0.10 -0.04 7.44 7.19 1ss9A1 TRP 278 HZ3 -0.09 0.13 0.01 -0.04 7.13 7.14 1ss9A1 TRP 278 HH2 -0.08 0.03 -0.24 -0.04 7.19 6.86 1ss9A1 ARG 279 H 0.11 0.40 -0.08 -0.55 8.46 8.34 1ss9A1 ARG 279 HA 0.09 0.09 0.26 -0.75 4.34 4.03 1ss9A1 ARG 279 HB2 0.05 -0.02 0.13 -0.04 1.90 2.02 1ss9A1 ARG 279 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.79 1ss9A1 ARG 279 HG2 0.03 0.04 0.14 -0.04 1.67 1.84 1ss9A1 ARG 279 HG3 0.02 -0.07 0.07 -0.04 1.67 1.64 1ss9A1 ARG 279 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 1ss9A1 ARG 279 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 1ss9A1 GLY 280 H 0.06 0.07 -0.35 -0.55 8.43 7.67 1ss9A1 GLY 280 HA2 0.05 0.07 0.37 -0.51 4.01 3.99 1ss9A1 GLY 280 HA3 0.05 -0.04 0.27 -0.51 4.01 3.78 1ss9A1 LYS 281 H 0.01 0.06 -0.04 -0.55 8.42 7.89 1ss9A1 LYS 281 HA 0.06 -0.02 0.31 -0.75 4.32 3.92 1ss9A1 LYS 281 HB2 -0.24 0.12 0.04 -0.04 1.87 1.75 1ss9A1 LYS 281 HB3 -0.44 -0.06 0.04 -0.04 1.79 1.29 1ss9A1 LYS 281 HG2 -0.20 -0.02 0.10 -0.04 1.46 1.31 1ss9A1 LYS 281 HG3 -0.10 -0.00 0.15 -0.04 1.46 1.47 1ss9A1 LYS 281 HD2 -0.49 -0.01 0.08 -0.04 1.69 1.23 1ss9A1 LYS 281 HD3 -0.80 -0.07 0.08 -0.04 1.68 0.85 1ss9A1 LYS 281 HE2 -0.08 0.11 0.09 -0.04 2.99 3.07 1ss9A1 LYS 281 HE3 -0.21 -0.10 0.04 -0.04 2.99 2.67 1ss9A1 LEU 282 H 0.07 0.32 -0.94 -0.55 8.37 7.27 1ss9A1 LEU 282 HA 0.25 0.15 0.74 -0.75 4.35 4.73 1ss9A1 LEU 282 HB2 0.09 0.07 -0.06 -0.04 1.64 1.69 1ss9A1 LEU 282 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.62 1ss9A1 LEU 282 HG -0.04 -0.08 -0.29 -0.04 1.64 1.18 1ss9A1 LEU 282 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1ss9A1 LEU 282 HD23 0.11 0.03 -0.20 -0.04 0.89 0.79