============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 3 1.000 8.884 -10.386 -16.931 -99.200 -91.000 HIS 7 0.900 -0.483 -8.224 -6.939 -99.200 -91.000 HIS 28 0.900 3.416 23.703 -16.415 -99.200 -91.000 HIS 33 0.900 11.572 30.058 -18.633 -99.200 -91.000 PHE 47 1.000 3.797 13.763 -3.947 -99.200 -91.000 PHE 52 1.000 -3.190 13.217 -14.200 -99.200 -91.000 TRP 53 1.040 -7.372 17.107 -16.402 -99.200 -91.000 TRP6 53 1.020 -9.416 16.398 -17.316 -99.200 -91.000 PHE 59 1.000 1.721 17.838 -6.934 -99.200 -91.000 TRP 60 1.040 -0.673 25.821 -11.840 -99.200 -91.000 TRP6 60 1.020 -0.421 28.093 -11.305 -99.200 -91.000 TYR 66 0.840 11.312 27.072 -12.452 -99.200 -91.000 TYR 72 0.840 -1.446 8.375 -18.969 -99.200 -91.000 TYR 76 0.840 4.050 -5.610 -20.096 -99.200 -91.000 TYR 82 0.840 -8.069 10.286 -22.549 -99.200 -91.000 HIS 92 0.900 0.961 3.065 -18.257 -99.200 -91.000 TYR 100 0.840 9.657 20.139 -4.103 -99.200 -91.000 TYR 107 0.840 10.865 16.525 3.908 -99.200 -91.000 PHE 114 1.000 -0.268 12.392 -1.382 -99.200 -91.000 TRP 115 1.040 -0.126 13.588 4.234 -99.200 -91.000 TRP6 115 1.020 1.158 14.814 5.771 -99.200 -91.000 HIS 118 0.900 -6.645 10.871 2.135 -99.200 -91.000 HIS 130 0.900 -14.380 0.215 -14.274 -99.200 -91.000 TYR 134 0.840 -10.332 6.862 -9.581 -99.200 -91.000 TYR 139 0.840 4.130 6.762 -7.609 -99.200 -91.000 PHE 156 1.000 -4.510 10.873 6.582 -99.200 -91.000 HIS 168 0.900 -4.106 0.230 4.724 -99.200 -91.000 PHE 179 1.000 5.401 7.712 -12.312 -99.200 -91.000 TYR 180 0.840 6.908 5.445 -20.499 -99.200 -91.000 TYR 181 0.840 6.712 14.460 -19.704 -99.200 -91.000 HIS 186 0.900 -6.060 14.142 -21.551 -99.200 -91.000 TYR 189 0.840 -9.407 19.374 -19.909 -99.200 -91.000 HIS 191 0.900 -3.273 27.000 -17.799 -99.200 -91.000 TYR 195 0.840 -16.564 29.265 -16.227 -99.200 -91.000 TYR 197 0.840 -17.093 23.522 -10.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iemA9 SER 1 HA 0.05 -0.06 0.20 -0.75 4.49 3.92 2iemA9 SER 1 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 2iemA9 SER 1 HB3 0.03 -0.02 -0.07 -0.04 3.93 3.83 2iemA9 LEU 2 H 0.04 0.08 0.09 -0.55 8.37 8.04 2iemA9 LEU 2 HA 0.09 0.06 0.59 -0.75 4.35 4.34 2iemA9 LEU 2 HB2 0.03 -0.00 0.11 -0.04 1.64 1.73 2iemA9 LEU 2 HB3 0.04 0.06 0.04 -0.04 1.64 1.74 2iemA9 LEU 2 HG 0.03 -0.02 0.02 -0.04 1.64 1.64 2iemA9 LEU 2 HD13 0.05 -0.00 0.06 -0.04 0.93 0.99 2iemA9 LEU 2 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 2iemA9 PHE 3 H 0.17 0.14 0.21 -0.55 8.34 8.31 2iemA9 PHE 3 HA 0.04 0.22 0.79 -0.75 4.62 4.92 2iemA9 PHE 3 HB2 0.03 0.05 -0.17 -0.04 3.15 3.02 2iemA9 PHE 3 HB3 0.03 -0.05 -0.06 -0.04 3.06 2.94 2iemA9 PHE 3 HD2 0.04 0.07 -0.04 -0.04 7.28 7.31 2iemA9 PHE 3 HE2 0.06 -0.02 0.01 -0.04 7.38 7.38 2iemA9 PHE 3 HZ 0.04 -0.04 0.00 -0.04 7.32 7.28 2iemA9 ASP 4 H -0.53 0.30 0.18 -0.55 8.40 7.80 2iemA9 ASP 4 HA 0.08 0.13 0.78 -0.75 4.63 4.86 2iemA9 ASP 4 HB2 0.01 -0.06 0.11 -0.04 2.71 2.74 2iemA9 ASP 4 HB3 -0.02 0.04 -0.10 -0.04 2.70 2.58 2iemA9 LYS 5 H 0.07 0.09 0.12 -0.55 8.42 8.14 2iemA9 LYS 5 HA 0.12 0.10 0.46 -0.75 4.32 4.24 2iemA9 LYS 5 HB2 0.08 0.00 0.04 -0.04 1.87 1.95 2iemA9 LYS 5 HB3 0.08 0.01 0.08 -0.04 1.79 1.92 2iemA9 LYS 5 HG2 0.08 -0.02 -0.09 -0.04 1.46 1.39 2iemA9 LYS 5 HG3 0.13 0.03 -0.12 -0.04 1.46 1.46 2iemA9 LYS 5 HD2 0.08 0.03 -0.01 -0.04 1.69 1.75 2iemA9 LYS 5 HD3 0.07 -0.01 0.05 -0.04 1.68 1.74 2iemA9 LYS 5 HE2 0.05 -0.03 0.07 -0.04 2.99 3.04 2iemA9 LYS 5 HE3 0.06 0.03 -0.01 -0.04 2.99 3.02 2iemA9 LYS 6 H 0.05 0.14 0.07 -0.55 8.42 8.13 2iemA9 LYS 6 HA 0.01 0.22 0.88 -0.75 4.32 4.67 2iemA9 LYS 6 HB2 0.02 -0.04 0.19 -0.04 1.87 2.01 2iemA9 LYS 6 HB3 -0.02 0.02 0.11 -0.04 1.79 1.87 2iemA9 LYS 6 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.42 2iemA9 LYS 6 HG3 0.05 0.09 -0.25 -0.04 1.46 1.32 2iemA9 LYS 6 HD2 0.06 -0.03 0.03 -0.04 1.69 1.70 2iemA9 LYS 6 HD3 0.14 0.01 0.00 -0.04 1.68 1.79 2iemA9 LYS 6 HE2 0.35 0.02 0.00 -0.04 2.99 3.32 2iemA9 LYS 6 HE3 0.25 0.02 0.01 -0.04 2.99 3.23 2iemA9 HIS 7 H 0.09 0.30 -0.19 -0.55 8.41 8.06 2iemA9 HIS 7 HA -0.00 0.21 0.84 -0.75 4.63 4.93 2iemA9 HIS 7 HB2 0.01 -0.10 -0.18 -0.04 3.26 2.95 2iemA9 HIS 7 HB3 0.01 0.04 0.09 -0.04 3.20 3.30 2iemA9 HIS 7 HD2 0.02 -0.04 -0.03 -0.04 6.97 6.87 2iemA9 HIS 7 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2iemA9 LEU 8 H 0.03 0.16 -0.17 -0.55 8.37 7.85 2iemA9 LEU 8 HA 0.03 0.15 0.62 -0.75 4.35 4.39 2iemA9 LEU 8 HB2 0.01 -0.05 -0.21 -0.04 1.64 1.35 2iemA9 LEU 8 HB3 -0.03 0.05 0.09 -0.04 1.64 1.71 2iemA9 LEU 8 HG -0.04 0.25 0.12 -0.04 1.64 1.93 2iemA9 LEU 8 HD13 -0.03 -0.02 0.08 -0.04 0.93 0.91 2iemA9 LEU 8 HD23 -0.01 0.08 0.06 -0.04 0.89 0.98 2iemA9 VAL 9 H -0.05 0.11 0.05 -0.55 8.24 7.81 2iemA9 VAL 9 HA -0.04 0.03 0.41 -0.75 4.13 3.77 2iemA9 VAL 9 HB -0.05 0.08 0.09 -0.04 2.12 2.20 2iemA9 VAL 9 HG13 -0.08 0.02 -0.36 -0.04 0.97 0.51 2iemA9 VAL 9 HG23 -0.06 0.02 0.04 -0.04 0.95 0.91 2iemA9 SER 10 H -0.06 0.05 0.17 -0.55 8.46 8.08 2iemA9 SER 10 HA -0.09 0.21 0.46 -0.75 4.49 4.31 2iemA9 SER 10 HB2 -0.06 -0.08 0.11 -0.04 3.95 3.88 2iemA9 SER 10 HB3 -0.06 -0.02 0.15 -0.04 3.93 3.96 2iemA9 PRO 11 HA -0.35 0.23 0.54 -0.51 4.44 4.35 2iemA9 PRO 11 HB2 -0.14 0.05 0.01 -0.04 2.28 2.16 2iemA9 PRO 11 HB3 -0.36 0.08 0.10 -0.04 2.02 1.81 2iemA9 PRO 11 HG2 -0.07 0.02 0.05 -0.04 2.03 1.99 2iemA9 PRO 11 HG3 -0.10 0.07 0.08 -0.04 2.03 2.04 2iemA9 PRO 11 HD2 -0.08 0.02 0.23 -0.04 3.68 3.81 2iemA9 PRO 11 HD3 -0.11 0.20 0.23 -0.04 3.65 3.93 2iemA9 ALA 12 H -0.08 0.04 -0.23 -0.55 8.40 7.59 2iemA9 ALA 12 HA -0.04 0.15 0.39 -0.75 4.34 4.08 2iemA9 ALA 12 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.35 2iemA9 ASP 13 H -0.08 0.07 -0.50 -0.55 8.40 7.34 2iemA9 ASP 13 HA -0.04 0.15 0.73 -0.75 4.63 4.72 2iemA9 ASP 13 HB2 -0.05 -0.12 0.06 -0.04 2.71 2.55 2iemA9 ASP 13 HB3 -0.05 0.11 -0.02 -0.04 2.70 2.69 2iemA9 ALA 14 H -0.11 0.29 -0.03 -0.55 8.40 8.00 2iemA9 ALA 14 HA -0.03 0.10 0.65 -0.75 4.34 4.31 2iemA9 ALA 14 HB3 -0.13 -0.00 0.06 -0.04 1.41 1.31 2iemA9 LEU 15 H -0.00 0.15 0.18 -0.55 8.37 8.14 2iemA9 LEU 15 HA 0.03 0.26 0.75 -0.75 4.35 4.63 2iemA9 LEU 15 HB2 -0.00 -0.06 0.01 -0.04 1.64 1.55 2iemA9 LEU 15 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 2iemA9 LEU 15 HG -0.01 -0.07 -0.06 -0.04 1.64 1.46 2iemA9 LEU 15 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 2iemA9 LEU 15 HD23 -0.02 0.14 -0.54 -0.04 0.89 0.42 2iemA9 PRO 16 HA 0.03 0.06 0.52 -0.51 4.44 4.54 2iemA9 PRO 16 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 2iemA9 PRO 16 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 2iemA9 PRO 16 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2iemA9 PRO 16 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 2iemA9 PRO 16 HD2 0.02 0.07 0.14 -0.04 3.68 3.86 2iemA9 PRO 16 HD3 0.05 0.20 0.20 -0.04 3.65 4.05 2iemA9 GLY 17 H -0.01 0.17 0.19 -0.55 8.43 8.24 2iemA9 GLY 17 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2iemA9 GLY 17 HA3 -0.03 -0.03 0.36 -0.51 4.01 3.80 2iemA9 ARG 18 H -0.05 0.54 0.17 -0.55 8.46 8.56 2iemA9 ARG 18 HA -0.02 0.20 0.87 -0.75 4.34 4.64 2iemA9 ARG 18 HB2 -0.04 0.18 0.06 -0.04 1.90 2.07 2iemA9 ARG 18 HB3 -0.02 -0.11 0.07 -0.04 1.80 1.70 2iemA9 ARG 18 HG2 -0.02 0.12 -0.64 -0.04 1.67 1.09 2iemA9 ARG 18 HG3 -0.02 -0.04 -0.10 -0.04 1.67 1.47 2iemA9 ARG 18 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2iemA9 ARG 18 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 2iemA9 ASN 19 H -0.02 0.14 0.05 -0.55 8.53 8.16 2iemA9 ASN 19 HA -0.06 0.22 0.72 -0.75 4.76 4.89 2iemA9 ASN 19 HB2 -0.01 0.01 0.16 -0.04 2.88 2.99 2iemA9 ASN 19 HB3 -0.02 0.02 0.01 -0.04 2.79 2.77 2iemA9 ASN 19 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 2iemA9 ASN 19 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2iemA9 THR 20 H -0.04 0.17 -0.52 -0.55 8.28 7.34 2iemA9 THR 20 HA -0.00 0.22 0.89 -0.75 4.39 4.75 2iemA9 THR 20 HB 0.01 0.05 0.02 -0.04 4.32 4.37 2iemA9 THR 20 HG23 -0.00 -0.05 -0.18 -0.04 1.22 0.95 2iemA9 PRO 21 HA 0.03 0.06 0.52 -0.51 4.44 4.54 2iemA9 PRO 21 HB2 0.11 0.10 -0.02 -0.04 2.28 2.43 2iemA9 PRO 21 HB3 0.10 0.01 0.07 -0.04 2.02 2.16 2iemA9 PRO 21 HG2 0.06 0.02 0.04 -0.04 2.03 2.10 2iemA9 PRO 21 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 2iemA9 PRO 21 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 2iemA9 PRO 21 HD3 0.03 0.19 0.20 -0.04 3.65 4.02 2iemA9 MET 22 H 0.12 0.06 0.10 -0.55 8.47 8.20 2iemA9 MET 22 HA 0.07 0.12 0.40 -0.75 4.52 4.36 2iemA9 MET 22 HB2 0.21 -0.04 -0.19 -0.04 2.15 2.08 2iemA9 MET 22 HB3 0.15 -0.03 -0.19 -0.04 2.03 1.91 2iemA9 MET 22 HG2 0.06 0.08 -0.06 -0.04 2.63 2.66 2iemA9 MET 22 HG3 0.11 0.00 -0.02 -0.04 2.56 2.62 2iemA9 MET 22 HE3 0.07 -0.02 0.03 -0.04 2.10 2.14 2iemA9 PRO 23 HA 0.06 0.12 0.54 -0.51 4.44 4.65 2iemA9 PRO 23 HB2 0.03 -0.03 0.00 -0.04 2.28 2.24 2iemA9 PRO 23 HB3 0.04 0.07 0.07 -0.04 2.02 2.16 2iemA9 PRO 23 HG2 0.04 -0.11 0.14 -0.04 2.03 2.06 2iemA9 PRO 23 HG3 0.04 0.08 0.09 -0.04 2.03 2.19 2iemA9 PRO 23 HD2 0.08 -0.01 0.16 -0.04 3.68 3.87 2iemA9 PRO 23 HD3 0.06 0.22 0.19 -0.04 3.65 4.08 2iemA9 VAL 24 H 0.05 0.29 0.19 -0.55 8.24 8.22 2iemA9 VAL 24 HA -0.01 0.06 0.87 -0.75 4.13 4.30 2iemA9 VAL 24 HB -0.05 0.02 0.03 -0.04 2.12 2.08 2iemA9 VAL 24 HG13 -0.36 0.04 -0.03 -0.04 0.97 0.58 2iemA9 VAL 24 HG23 0.08 0.06 -0.29 -0.04 0.95 0.76 2iemA9 ALA 25 H -0.06 0.11 0.13 -0.55 8.40 8.03 2iemA9 ALA 25 HA -0.03 0.02 0.37 -0.75 4.34 3.94 2iemA9 ALA 25 HB3 -0.06 0.07 0.03 -0.04 1.41 1.40 2iemA9 THR 26 H -0.02 0.09 0.17 -0.55 8.28 7.97 2iemA9 THR 26 HA -0.02 0.13 0.59 -0.75 4.39 4.34 2iemA9 THR 26 HB -0.02 -0.01 0.15 -0.04 4.32 4.40 2iemA9 THR 26 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 2iemA9 LEU 27 H -0.02 0.09 -0.04 -0.55 8.37 7.85 2iemA9 LEU 27 HA 0.02 0.16 0.41 -0.75 4.35 4.18 2iemA9 LEU 27 HB2 -0.00 0.07 -0.13 -0.04 1.64 1.53 2iemA9 LEU 27 HB3 0.03 0.06 -0.50 -0.04 1.64 1.19 2iemA9 LEU 27 HG -0.02 0.11 -0.11 -0.04 1.64 1.58 2iemA9 LEU 27 HD13 -0.05 0.02 -0.43 -0.04 0.93 0.43 2iemA9 LEU 27 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.77 2iemA9 HIS 28 H 0.11 0.91 0.10 -0.55 8.41 8.99 2iemA9 HIS 28 HA -0.09 0.07 0.32 -0.75 4.63 4.18 2iemA9 HIS 28 HB2 -0.04 0.27 0.20 -0.04 3.26 3.65 2iemA9 HIS 28 HB3 -0.11 -0.28 0.15 -0.04 3.20 2.92 2iemA9 HIS 28 HD2 -0.05 0.27 0.27 -0.04 6.97 7.41 2iemA9 HIS 28 HE1 -0.27 0.09 0.09 -0.04 7.75 7.62 2iemA9 ALA 29 H -0.83 0.08 0.19 -0.55 8.40 7.29 2iemA9 ALA 29 HA -0.18 0.23 0.62 -0.75 4.34 4.25 2iemA9 ALA 29 HB3 -0.31 0.01 0.09 -0.04 1.41 1.16 2iemA9 VAL 30 H -0.21 -0.12 0.01 -0.55 8.24 7.36 2iemA9 VAL 30 HA -0.63 0.26 0.70 -0.75 4.13 3.71 2iemA9 VAL 30 HB -0.33 -0.14 0.18 -0.04 2.12 1.78 2iemA9 VAL 30 HG13 -2.26 0.05 -0.17 -0.04 0.97 -1.45 2iemA9 VAL 30 HG23 -1.10 -0.01 -0.04 -0.04 0.95 -0.23 2iemA9 ASN 31 H -0.02 -0.03 0.11 -0.55 8.53 8.05 2iemA9 ASN 31 HA -0.25 0.15 0.37 -0.75 4.76 4.27 2iemA9 ASN 31 HB2 -0.30 0.01 0.34 -0.04 2.88 2.89 2iemA9 ASN 31 HB3 -0.06 -0.23 0.08 -0.04 2.79 2.54 2iemA9 ASN 31 HD21 0.01 -0.12 -0.08 -0.04 7.03 6.79 2iemA9 ASN 31 HD22 -0.85 -0.05 -0.02 -0.04 7.74 6.78 2iemA9 GLY 32 H -0.01 -0.12 -0.56 -0.55 8.43 7.21 2iemA9 GLY 32 HA2 -0.02 0.30 0.10 -0.51 4.01 3.88 2iemA9 GLY 32 HA3 -0.04 0.13 0.37 -0.51 4.01 3.96 2iemA9 HIS 33 H 0.11 0.01 -0.14 -0.55 8.41 7.84 2iemA9 HIS 33 HA 0.01 0.20 0.82 -0.75 4.63 4.90 2iemA9 HIS 33 HB2 -0.02 0.07 -0.21 -0.04 3.26 3.06 2iemA9 HIS 33 HB3 0.12 0.07 -0.02 -0.04 3.20 3.32 2iemA9 HIS 33 HD2 -0.00 0.27 0.11 -0.04 6.97 7.30 2iemA9 HIS 33 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.73 2iemA9 SER 34 H -0.16 0.11 0.12 -0.55 8.46 7.99 2iemA9 SER 34 HA -0.01 0.26 0.43 -0.75 4.49 4.42 2iemA9 SER 34 HB2 -0.03 0.01 0.08 -0.04 3.95 3.96 2iemA9 SER 34 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.78 2iemA9 MET 35 H 0.02 0.35 0.35 -0.55 8.47 8.63 2iemA9 MET 35 HA 0.07 0.19 0.91 -0.75 4.52 4.94 2iemA9 MET 35 HB2 -0.01 0.18 0.06 -0.04 2.15 2.34 2iemA9 MET 35 HB3 -0.03 0.01 -0.06 -0.04 2.03 1.90 2iemA9 MET 35 HG2 0.09 0.05 0.02 -0.04 2.63 2.76 2iemA9 MET 35 HG3 0.18 -0.06 0.09 -0.04 2.56 2.73 2iemA9 MET 35 HE3 -0.20 -0.01 0.06 -0.04 2.10 1.91 2iemA9 THR 36 H 0.03 0.08 0.11 -0.55 8.28 7.95 2iemA9 THR 36 HA 0.07 0.20 0.59 -0.75 4.39 4.49 2iemA9 THR 36 HB 0.11 0.01 0.07 -0.04 4.32 4.46 2iemA9 THR 36 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.16 2iemA9 ASN 37 H 0.02 0.11 -0.93 -0.55 8.53 7.18 2iemA9 ASN 37 HA -0.02 0.12 0.65 -0.75 4.76 4.76 2iemA9 ASN 37 HB2 0.01 -0.01 -0.15 -0.04 2.88 2.69 2iemA9 ASN 37 HB3 -0.04 0.05 -0.18 -0.04 2.79 2.59 2iemA9 ASN 37 HD21 -0.03 0.03 -0.10 -0.04 7.03 6.89 2iemA9 ASN 37 HD22 -0.03 0.00 -0.04 -0.04 7.74 7.62 2iemA9 VAL 38 H -0.06 0.18 -0.01 -0.55 8.24 7.81 2iemA9 VAL 38 HA -0.15 0.23 0.74 -0.75 4.13 4.20 2iemA9 VAL 38 HB -0.06 -0.01 -0.02 -0.04 2.12 1.99 2iemA9 VAL 38 HG13 -0.09 -0.02 -0.22 -0.04 0.97 0.59 2iemA9 VAL 38 HG23 -0.06 0.08 -0.31 -0.04 0.95 0.62 2iemA9 PRO 39 HA -0.07 0.03 0.55 -0.51 4.44 4.44 2iemA9 PRO 39 HB2 -0.09 0.12 -0.07 -0.04 2.28 2.20 2iemA9 PRO 39 HB3 -0.08 0.00 0.03 -0.04 2.02 1.93 2iemA9 PRO 39 HG2 -0.25 0.05 -0.02 -0.04 2.03 1.76 2iemA9 PRO 39 HG3 -0.28 0.05 -0.03 -0.04 2.03 1.73 2iemA9 PRO 39 HD2 -0.27 0.10 0.08 -0.04 3.68 3.55 2iemA9 PRO 39 HD3 -0.27 0.18 -0.18 -0.04 3.65 3.34 2iemA9 ASP 40 H -0.05 0.10 0.18 -0.55 8.40 8.08 2iemA9 ASP 40 HA -0.05 0.01 0.37 -0.75 4.63 4.21 2iemA9 ASP 40 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 2iemA9 ASP 40 HB3 -0.03 0.03 -0.01 -0.04 2.70 2.65 2iemA9 GLY 41 H -0.06 0.11 0.25 -0.55 8.43 8.19 2iemA9 GLY 41 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.77 2iemA9 GLY 41 HA3 -0.04 0.17 0.85 -0.51 4.01 4.48 2iemA9 MET 42 H -0.09 0.15 0.11 -0.55 8.47 8.09 2iemA9 MET 42 HA -0.15 0.17 1.00 -0.75 4.52 4.79 2iemA9 MET 42 HB2 -0.14 0.04 -0.04 -0.04 2.15 1.96 2iemA9 MET 42 HB3 -0.16 0.00 0.01 -0.04 2.03 1.84 2iemA9 MET 42 HG2 -0.13 -0.04 -0.15 -0.04 2.63 2.27 2iemA9 MET 42 HG3 -0.19 0.08 -0.08 -0.04 2.56 2.33 2iemA9 MET 42 HE3 -0.07 -0.02 -0.08 -0.04 2.10 1.88 2iemA9 GLU 43 H -0.30 0.63 0.37 -0.55 8.60 8.76 2iemA9 GLU 43 HA -0.14 0.13 0.86 -0.75 4.29 4.38 2iemA9 GLU 43 HB2 -0.26 -0.01 -0.14 -0.04 2.09 1.64 2iemA9 GLU 43 HB3 -0.41 -0.01 -0.04 -0.04 1.99 1.49 2iemA9 GLU 43 HG2 -0.07 -0.06 0.10 -0.04 2.34 2.27 2iemA9 GLU 43 HG3 -0.10 -0.01 0.23 -0.04 2.34 2.42 2iemA9 ILE 44 H -0.09 0.12 0.22 -0.55 8.25 7.96 2iemA9 ILE 44 HA -0.02 0.34 1.14 -0.75 4.18 4.88 2iemA9 ILE 44 HB -0.07 -0.03 0.09 -0.04 1.89 1.84 2iemA9 ILE 44 HG12 -0.04 0.03 -0.13 -0.04 1.49 1.31 2iemA9 ILE 44 HG13 -0.06 -0.01 -0.30 -0.04 1.21 0.80 2iemA9 ILE 44 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2iemA9 ILE 44 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.69 2iemA9 ALA 45 H 0.03 0.66 0.48 -0.55 8.40 9.02 2iemA9 ALA 45 HA 0.03 0.13 0.94 -0.75 4.34 4.69 2iemA9 ALA 45 HB3 0.37 -0.02 -0.04 -0.04 1.41 1.68 2iemA9 ILE 46 H -0.20 0.46 0.26 -0.55 8.25 8.22 2iemA9 ILE 46 HA -0.01 0.40 1.25 -0.75 4.18 5.07 2iemA9 ILE 46 HB -0.29 0.12 0.15 -0.04 1.89 1.82 2iemA9 ILE 46 HG12 -0.24 -0.03 -0.17 -0.04 1.49 1.01 2iemA9 ILE 46 HG13 -0.22 -0.16 -0.39 -0.04 1.21 0.40 2iemA9 ILE 46 HG23 -0.37 -0.00 -0.15 -0.04 0.93 0.36 2iemA9 ILE 46 HD13 -0.88 -0.00 -0.12 -0.04 0.88 -0.16 2iemA9 PHE 47 H 0.33 0.48 0.38 -0.55 8.34 8.98 2iemA9 PHE 47 HA 0.39 0.20 0.89 -0.75 4.62 5.35 2iemA9 PHE 47 HB2 0.58 -0.03 -0.09 -0.04 3.15 3.57 2iemA9 PHE 47 HB3 0.48 0.03 0.00 -0.04 3.06 3.54 2iemA9 PHE 47 HD2 -0.43 0.03 -0.28 -0.04 7.28 6.55 2iemA9 PHE 47 HE2 -0.35 -0.05 -0.13 -0.04 7.38 6.81 2iemA9 PHE 47 HZ -0.10 -0.07 -0.12 -0.04 7.32 6.98 2iemA9 ALA 48 H 0.63 0.45 0.36 -0.55 8.40 9.29 2iemA9 ALA 48 HA 0.39 0.09 0.98 -0.75 4.34 5.04 2iemA9 ALA 48 HB3 0.39 -0.02 0.19 -0.04 1.41 1.93 2iemA9 MET 49 H 0.27 0.24 0.09 -0.55 8.47 8.53 2iemA9 MET 49 HA 0.12 0.15 0.55 -0.75 4.52 4.59 2iemA9 MET 49 HB2 0.11 -0.06 -0.27 -0.04 2.15 1.88 2iemA9 MET 49 HB3 0.01 -0.09 -0.05 -0.04 2.03 1.86 2iemA9 MET 49 HG2 -0.16 0.20 -0.07 -0.04 2.63 2.56 2iemA9 MET 49 HG3 -0.04 0.13 0.12 -0.04 2.56 2.73 2iemA9 MET 49 HE3 -0.26 0.07 -0.19 -0.04 2.10 1.68 2iemA9 GLY 50 H -0.01 0.23 0.02 -0.55 8.43 8.12 2iemA9 GLY 50 HA2 -0.13 0.12 0.42 -0.51 4.01 3.90 2iemA9 GLY 50 HA3 -0.12 0.08 0.34 -0.51 4.01 3.80 2iemA9 CYS 51 H -0.04 0.24 0.03 -0.55 8.50 8.18 2iemA9 CYS 51 HA 0.01 0.11 0.45 -0.75 4.58 4.39 2iemA9 CYS 51 HB2 0.01 0.18 0.15 -0.04 2.97 3.26 2iemA9 CYS 51 HB3 0.05 -0.13 0.18 -0.04 2.97 3.02 2iemA9 PHE 52 H 0.07 0.54 0.43 -0.55 8.34 8.83 2iemA9 PHE 52 HA 0.04 0.07 0.25 -0.75 4.62 4.22 2iemA9 PHE 52 HB2 -0.12 0.23 0.15 -0.04 3.15 3.36 2iemA9 PHE 52 HB3 -0.39 -0.05 0.11 -0.04 3.06 2.68 2iemA9 PHE 52 HD2 -0.21 0.03 -0.17 -0.04 7.28 6.88 2iemA9 PHE 52 HE2 -0.02 0.03 -0.11 -0.04 7.38 7.24 2iemA9 PHE 52 HZ -0.10 -0.05 0.05 -0.04 7.32 7.18 2iemA9 TRP 53 H 0.21 0.09 -0.22 -0.55 7.97 7.51 2iemA9 TRP 53 HA 0.12 0.12 0.59 -0.75 4.62 4.69 2iemA9 TRP 53 HB2 0.13 0.01 0.09 -0.04 3.23 3.42 2iemA9 TRP 53 HB3 0.20 0.05 -0.01 -0.04 3.23 3.43 2iemA9 TRP 53 HD1 0.23 -0.03 0.03 -0.04 7.22 7.40 2iemA9 TRP 53 HE1 0.07 -0.00 0.04 -0.04 10.20 10.26 2iemA9 TRP 53 HE3 0.07 0.02 -0.00 -0.04 7.59 7.64 2iemA9 TRP 53 HZ2 -0.44 -0.03 -0.03 -0.04 7.44 6.89 2iemA9 TRP 53 HZ3 -0.04 0.04 -0.03 -0.04 7.13 7.06 2iemA9 TRP 53 HH2 -0.31 0.02 -0.03 -0.04 7.19 6.82 2iemA9 GLY 54 H 0.22 0.00 -0.20 -0.55 8.43 7.91 2iemA9 GLY 54 HA2 0.13 0.11 0.41 -0.51 4.01 4.15 2iemA9 GLY 54 HA3 0.10 0.06 0.25 -0.51 4.01 3.91 2iemA9 VAL 55 H 0.05 0.67 -0.24 -0.55 8.24 8.17 2iemA9 VAL 55 HA -0.14 0.10 0.34 -0.75 4.13 3.68 2iemA9 VAL 55 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 2iemA9 VAL 55 HG13 0.04 0.00 -0.32 -0.04 0.97 0.65 2iemA9 VAL 55 HG23 -0.01 -0.05 -0.32 -0.04 0.95 0.54 2iemA9 GLU 56 H -0.00 0.41 -0.18 -0.55 8.60 8.28 2iemA9 GLU 56 HA 0.38 0.07 0.24 -0.75 4.29 4.23 2iemA9 GLU 56 HB2 0.18 -0.07 -0.01 -0.04 2.09 2.14 2iemA9 GLU 56 HB3 -0.08 0.08 0.08 -0.04 1.99 2.03 2iemA9 GLU 56 HG2 0.15 0.08 0.10 -0.04 2.34 2.64 2iemA9 GLU 56 HG3 0.26 -0.01 -0.06 -0.04 2.34 2.49 2iemA9 ARG 57 H 0.15 0.28 -0.65 -0.55 8.46 7.68 2iemA9 ARG 57 HA 0.33 -0.01 0.43 -0.75 4.34 4.34 2iemA9 ARG 57 HB2 0.06 0.14 0.04 -0.04 1.90 2.10 2iemA9 ARG 57 HB3 0.04 0.01 -0.03 -0.04 1.80 1.78 2iemA9 ARG 57 HG2 0.28 -0.02 0.06 -0.04 1.67 1.95 2iemA9 ARG 57 HG3 0.22 0.01 -0.04 -0.04 1.67 1.82 2iemA9 ARG 57 HD2 0.33 -0.14 -0.15 -0.04 3.22 3.22 2iemA9 ARG 57 HD3 0.48 0.11 -0.06 -0.04 3.22 3.70 2iemA9 LEU 58 H -0.08 0.47 -0.22 -0.55 8.37 8.00 2iemA9 LEU 58 HA -0.25 0.02 0.33 -0.75 4.35 3.70 2iemA9 LEU 58 HB2 -0.20 -0.06 0.04 -0.04 1.64 1.38 2iemA9 LEU 58 HB3 -0.18 0.21 0.21 -0.04 1.64 1.84 2iemA9 LEU 58 HG -0.60 0.08 -0.39 -0.04 1.64 0.69 2iemA9 LEU 58 HD13 -0.31 -0.02 -0.13 -0.04 0.93 0.43 2iemA9 LEU 58 HD23 -0.32 -0.04 -0.12 -0.04 0.89 0.38 2iemA9 PHE 59 H 0.04 0.23 -0.72 -0.55 8.34 7.33 2iemA9 PHE 59 HA -0.11 0.08 0.46 -0.75 4.62 4.30 2iemA9 PHE 59 HB2 0.04 0.17 0.09 -0.04 3.15 3.41 2iemA9 PHE 59 HB3 0.05 -0.04 -0.13 -0.04 3.06 2.90 2iemA9 PHE 59 HD2 -0.06 -0.04 -0.21 -0.04 7.28 6.92 2iemA9 PHE 59 HE2 -0.19 -0.04 -0.20 -0.04 7.38 6.91 2iemA9 PHE 59 HZ -0.42 -0.03 -0.21 -0.04 7.32 6.61 2iemA9 TRP 60 H 0.30 0.40 0.03 -0.55 7.97 8.16 2iemA9 TRP 60 HA 0.02 0.10 0.39 -0.75 4.62 4.38 2iemA9 TRP 60 HB2 -0.03 -0.02 -0.01 -0.04 3.23 3.13 2iemA9 TRP 60 HB3 0.07 -0.01 0.10 -0.04 3.23 3.36 2iemA9 TRP 60 HD1 0.10 -0.08 0.01 -0.04 7.22 7.22 2iemA9 TRP 60 HE1 0.10 -0.06 -0.01 -0.04 10.20 10.19 2iemA9 TRP 60 HE3 -0.01 0.09 -0.35 -0.04 7.59 7.27 2iemA9 TRP 60 HZ2 0.08 -0.01 -0.04 -0.04 7.44 7.43 2iemA9 TRP 60 HZ3 -0.01 0.02 -0.13 -0.04 7.13 6.97 2iemA9 TRP 60 HH2 0.02 0.00 -0.06 -0.04 7.19 7.12 2iemA9 GLN 61 H -1.21 0.59 0.05 -0.55 8.47 7.36 2iemA9 GLN 61 HA -2.34 -0.03 0.25 -0.75 4.36 1.49 2iemA9 GLN 61 HB2 -0.60 0.04 -0.02 -0.04 2.15 1.53 2iemA9 GLN 61 HB3 -0.65 -0.08 0.00 -0.04 2.02 1.24 2iemA9 GLN 61 HG2 -2.59 -0.14 0.10 -0.04 2.40 -0.27 2iemA9 GLN 61 HG3 -0.57 -0.15 -0.11 -0.04 2.39 1.52 2iemA9 GLN 61 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 2iemA9 GLN 61 HE22 -0.09 -0.05 -0.08 -0.04 7.69 7.43 2iemA9 LEU 62 H -0.24 0.02 -1.40 -0.55 8.37 6.20 2iemA9 LEU 62 HA -0.17 0.06 0.53 -0.75 4.35 4.02 2iemA9 LEU 62 HB2 -0.17 0.06 0.03 -0.04 1.64 1.53 2iemA9 LEU 62 HB3 -0.07 0.21 0.05 -0.04 1.64 1.79 2iemA9 LEU 62 HG -0.08 0.10 -0.29 -0.04 1.64 1.34 2iemA9 LEU 62 HD13 -0.14 -0.04 -0.05 -0.04 0.93 0.66 2iemA9 LEU 62 HD23 -0.07 -0.07 -0.20 -0.04 0.89 0.51 2iemA9 PRO 63 HA 0.02 0.10 0.57 -0.51 4.44 4.62 2iemA9 PRO 63 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 2iemA9 PRO 63 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2iemA9 PRO 63 HG2 -0.05 -0.02 0.13 -0.04 2.03 2.06 2iemA9 PRO 63 HG3 -0.05 0.03 0.10 -0.04 2.03 2.08 2iemA9 PRO 63 HD2 -0.08 0.03 0.16 -0.04 3.68 3.75 2iemA9 PRO 63 HD3 -0.10 0.22 0.26 -0.04 3.65 3.98 2iemA9 GLY 64 H 0.07 0.30 0.21 -0.55 8.43 8.46 2iemA9 GLY 64 HA2 0.09 -0.05 0.31 -0.51 4.01 3.85 2iemA9 GLY 64 HA3 0.07 0.13 0.68 -0.51 4.01 4.38 2iemA9 VAL 65 H 0.10 0.52 0.06 -0.55 8.24 8.37 2iemA9 VAL 65 HA 0.21 -0.05 0.66 -0.75 4.13 4.20 2iemA9 VAL 65 HB 0.16 0.39 0.24 -0.04 2.12 2.86 2iemA9 VAL 65 HG13 0.15 -0.07 -0.39 -0.04 0.97 0.62 2iemA9 VAL 65 HG23 0.12 -0.08 -0.15 -0.04 0.95 0.80 2iemA9 TYR 66 H 0.25 0.40 0.42 -0.55 8.29 8.81 2iemA9 TYR 66 HA 0.02 0.08 0.65 -0.75 4.56 4.56 2iemA9 TYR 66 HB2 0.03 -0.05 0.27 -0.04 3.06 3.27 2iemA9 TYR 66 HB3 -0.00 0.07 0.33 -0.04 2.98 3.33 2iemA9 TYR 66 HD2 0.00 0.00 -0.08 -0.04 7.15 7.04 2iemA9 TYR 66 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 2iemA9 SER 67 H 0.13 0.37 0.35 -0.55 8.46 8.77 2iemA9 SER 67 HA -0.41 0.09 0.79 -0.75 4.49 4.20 2iemA9 SER 67 HB2 0.10 0.07 0.09 -0.04 3.95 4.17 2iemA9 SER 67 HB3 -0.06 0.00 0.17 -0.04 3.93 4.01 2iemA9 THR 68 H -0.48 0.19 0.31 -0.55 8.28 7.75 2iemA9 THR 68 HA 0.02 0.27 0.93 -0.75 4.39 4.85 2iemA9 THR 68 HB 0.07 0.08 0.14 -0.04 4.32 4.56 2iemA9 THR 68 HG23 0.09 0.01 -0.35 -0.04 1.22 0.93 2iemA9 ALA 69 H 0.08 0.81 0.43 -0.55 8.40 9.17 2iemA9 ALA 69 HA 0.08 0.05 0.79 -0.75 4.34 4.51 2iemA9 ALA 69 HB3 0.12 0.04 -0.04 -0.04 1.41 1.49 2iemA9 ALA 70 H 0.14 0.15 0.21 -0.55 8.40 8.35 2iemA9 ALA 70 HA 0.19 0.19 1.08 -0.75 4.34 5.05 2iemA9 ALA 70 HB3 0.27 -0.01 0.06 -0.04 1.41 1.69 2iemA9 GLY 71 H 0.23 0.74 0.45 -0.55 8.43 9.30 2iemA9 GLY 71 HA2 -0.03 0.11 0.60 -0.51 4.01 4.18 2iemA9 GLY 71 HA3 0.12 -0.08 -0.18 -0.51 4.01 3.37 2iemA9 TYR 72 H 0.07 0.46 0.28 -0.55 8.29 8.55 2iemA9 TYR 72 HA -0.12 0.37 1.11 -0.75 4.56 5.16 2iemA9 TYR 72 HB2 -0.42 -0.00 0.11 -0.04 3.06 2.72 2iemA9 TYR 72 HB3 -0.37 -0.08 0.06 -0.04 2.98 2.55 2iemA9 TYR 72 HD2 -0.10 0.19 -0.08 -0.04 7.15 7.12 2iemA9 TYR 72 HE2 -0.07 -0.06 -0.04 -0.04 6.85 6.64 2iemA9 THR 73 H -0.03 0.40 0.37 -0.55 8.28 8.48 2iemA9 THR 73 HA -0.19 0.14 0.63 -0.75 4.39 4.22 2iemA9 THR 73 HB -3.06 0.05 -0.33 -0.04 4.32 0.94 2iemA9 THR 73 HG23 -0.68 0.03 -0.24 -0.04 1.22 0.29 2iemA9 GLY 74 H -0.08 0.20 0.10 -0.55 8.43 8.10 2iemA9 GLY 74 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 2iemA9 GLY 74 HA3 -0.02 0.14 0.57 -0.51 4.01 4.19 2iemA9 GLY 75 H -0.17 -0.19 -0.73 -0.55 8.43 6.79 2iemA9 GLY 75 HA2 -0.41 0.23 0.06 -0.51 4.01 3.38 2iemA9 GLY 75 HA3 -2.03 -0.17 -0.09 -0.51 4.01 1.21 2iemA9 TYR 76 H -0.17 0.40 0.26 -0.55 8.29 8.23 2iemA9 TYR 76 HA -0.11 0.19 0.80 -0.75 4.56 4.68 2iemA9 TYR 76 HB2 -0.13 0.02 -0.07 -0.04 3.06 2.84 2iemA9 TYR 76 HB3 -0.12 0.00 0.03 -0.04 2.98 2.85 2iemA9 TYR 76 HD2 -0.11 -0.00 -0.26 -0.04 7.15 6.73 2iemA9 TYR 76 HE2 -0.18 -0.01 -0.06 -0.04 6.85 6.56 2iemA9 THR 77 H -0.04 -0.09 0.10 -0.55 8.28 7.71 2iemA9 THR 77 HA 0.05 0.24 0.54 -0.75 4.39 4.46 2iemA9 THR 77 HB 0.10 -0.15 0.08 -0.04 4.32 4.31 2iemA9 THR 77 HG23 0.00 0.06 0.00 -0.04 1.22 1.25 2iemA9 PRO 78 HA -0.27 0.02 0.49 -0.51 4.44 4.18 2iemA9 PRO 78 HB2 -0.14 0.22 0.04 -0.04 2.28 2.37 2iemA9 PRO 78 HB3 -0.12 0.02 0.03 -0.04 2.02 1.91 2iemA9 PRO 78 HG2 -0.06 -0.02 -0.09 -0.04 2.03 1.82 2iemA9 PRO 78 HG3 -0.08 0.07 0.00 -0.04 2.03 1.98 2iemA9 PRO 78 HD2 -0.03 -0.23 0.26 -0.04 3.68 3.65 2iemA9 PRO 78 HD3 -0.06 0.32 0.24 -0.04 3.65 4.11 2iemA9 ASN 79 H -0.90 0.10 0.15 -0.55 8.53 7.34 2iemA9 ASN 79 HA -0.38 -0.03 0.37 -0.75 4.76 3.97 2iemA9 ASN 79 HB2 -0.20 0.10 -0.23 -0.04 2.88 2.51 2iemA9 ASN 79 HB3 -0.12 -0.03 0.22 -0.04 2.79 2.82 2iemA9 ASN 79 HD21 -0.22 0.03 -0.46 -0.04 7.03 6.34 2iemA9 ASN 79 HD22 -0.09 -0.05 -0.28 -0.04 7.74 7.28 2iemA9 PRO 80 HA -0.07 0.12 0.43 -0.51 4.44 4.41 2iemA9 PRO 80 HB2 -0.12 -0.05 -0.04 -0.04 2.28 2.04 2iemA9 PRO 80 HB3 -0.02 0.03 -0.03 -0.04 2.02 1.96 2iemA9 PRO 80 HG2 -0.37 -0.04 -0.09 -0.04 2.03 1.49 2iemA9 PRO 80 HG3 0.25 0.08 -0.06 -0.04 2.03 2.26 2iemA9 PRO 80 HD2 -0.31 0.05 0.07 -0.04 3.68 3.46 2iemA9 PRO 80 HD3 -0.14 0.33 -0.14 -0.04 3.65 3.67 2iemA9 THR 81 H -0.07 0.09 0.15 -0.55 8.28 7.89 2iemA9 THR 81 HA 0.01 0.26 0.80 -0.75 4.39 4.71 2iemA9 THR 81 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 2iemA9 THR 81 HG23 -0.01 0.07 -0.00 -0.04 1.22 1.24 2iemA9 TYR 82 H 0.19 0.21 0.20 -0.55 8.29 8.34 2iemA9 TYR 82 HA -0.10 0.15 0.39 -0.75 4.56 4.25 2iemA9 TYR 82 HB2 0.27 -0.01 0.18 -0.04 3.06 3.47 2iemA9 TYR 82 HB3 0.13 -0.03 0.22 -0.04 2.98 3.26 2iemA9 TYR 82 HD2 0.06 -0.00 0.02 -0.04 7.15 7.18 2iemA9 TYR 82 HE2 -0.03 0.04 -0.03 -0.04 6.85 6.79 2iemA9 ARG 83 H -0.03 0.10 -0.09 -0.55 8.46 7.89 2iemA9 ARG 83 HA -0.55 0.14 0.43 -0.75 4.34 3.61 2iemA9 ARG 83 HB2 -0.05 -0.04 0.10 -0.04 1.90 1.87 2iemA9 ARG 83 HB3 -0.10 0.08 -0.09 -0.04 1.80 1.66 2iemA9 ARG 83 HG2 -0.16 0.05 0.05 -0.04 1.67 1.57 2iemA9 ARG 83 HG3 -0.14 -0.02 0.03 -0.04 1.67 1.50 2iemA9 ARG 83 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 2iemA9 ARG 83 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.16 2iemA9 GLU 84 H -0.11 -0.00 -0.37 -0.55 8.60 7.57 2iemA9 GLU 84 HA -0.09 0.14 0.48 -0.75 4.29 4.07 2iemA9 GLU 84 HB2 -0.06 0.02 0.10 -0.04 2.09 2.11 2iemA9 GLU 84 HB3 -0.08 -0.07 0.17 -0.04 1.99 1.96 2iemA9 GLU 84 HG2 -0.06 -0.07 -0.14 -0.04 2.34 2.03 2iemA9 GLU 84 HG3 -0.05 0.07 0.05 -0.04 2.34 2.37 2iemA9 VAL 85 H -0.20 0.60 -0.15 -0.55 8.24 7.94 2iemA9 VAL 85 HA -0.13 -0.07 0.48 -0.75 4.13 3.66 2iemA9 VAL 85 HB -0.38 0.07 0.12 -0.04 2.12 1.89 2iemA9 VAL 85 HG13 -0.28 0.01 -0.18 -0.04 0.97 0.48 2iemA9 VAL 85 HG23 -0.65 0.00 -0.14 -0.04 0.95 0.12 2iemA9 SER 86 H -0.26 0.46 -0.15 -0.55 8.46 7.95 2iemA9 SER 86 HA -0.16 0.05 0.38 -0.75 4.49 4.01 2iemA9 SER 86 HB2 -0.20 -0.02 0.06 -0.04 3.95 3.75 2iemA9 SER 86 HB3 -0.35 -0.02 0.11 -0.04 3.93 3.63 2iemA9 SER 87 H -0.14 0.16 -0.60 -0.55 8.46 7.33 2iemA9 SER 87 HA -0.09 0.06 0.39 -0.75 4.49 4.10 2iemA9 SER 87 HB2 -0.08 0.10 0.17 -0.04 3.95 4.10 2iemA9 SER 87 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.88 2iemA9 GLY 88 H -0.10 0.27 -0.27 -0.55 8.43 7.78 2iemA9 GLY 88 HA2 -0.09 0.03 0.34 -0.51 4.01 3.78 2iemA9 GLY 88 HA3 -0.09 0.18 0.60 -0.51 4.01 4.20 2iemA9 ASP 89 H -0.06 0.20 -0.05 -0.55 8.40 7.94 2iemA9 ASP 89 HA -0.05 0.18 0.60 -0.75 4.63 4.61 2iemA9 ASP 89 HB2 -0.05 -0.01 0.03 -0.04 2.71 2.65 2iemA9 ASP 89 HB3 -0.04 0.15 -0.04 -0.04 2.70 2.73 2iemA9 THR 90 H -0.06 -0.05 -0.17 -0.55 8.28 7.45 2iemA9 THR 90 HA -0.04 0.26 0.89 -0.75 4.39 4.75 2iemA9 THR 90 HB 0.07 -0.03 0.09 -0.04 4.32 4.41 2iemA9 THR 90 HG23 -0.03 0.07 -0.21 -0.04 1.22 1.01 2iemA9 GLY 91 H -0.07 -0.01 -0.12 -0.55 8.43 7.68 2iemA9 GLY 91 HA2 -0.07 0.08 0.23 -0.51 4.01 3.74 2iemA9 GLY 91 HA3 -0.09 0.12 0.44 -0.51 4.01 3.96 2iemA9 HIS 92 H -0.02 -0.12 -0.15 -0.55 8.41 7.57 2iemA9 HIS 92 HA -0.03 0.15 0.42 -0.75 4.63 4.42 2iemA9 HIS 92 HB2 -0.15 -0.11 0.04 -0.04 3.26 3.00 2iemA9 HIS 92 HB3 0.01 0.08 -0.03 -0.04 3.20 3.22 2iemA9 HIS 92 HD2 -0.13 -0.10 -0.06 -0.04 6.97 6.63 2iemA9 HIS 92 HE1 0.15 0.10 -0.19 -0.04 7.75 7.77 2iemA9 ALA 93 H 0.10 0.55 0.46 -0.55 8.40 8.96 2iemA9 ALA 93 HA 0.04 0.39 1.03 -0.75 4.34 5.05 2iemA9 ALA 93 HB3 0.05 0.05 -0.01 -0.04 1.41 1.46 2iemA9 GLU 94 H 0.07 0.50 0.45 -0.55 8.60 9.07 2iemA9 GLU 94 HA -0.14 0.07 0.71 -0.75 4.29 4.18 2iemA9 GLU 94 HB2 0.06 0.10 0.26 -0.04 2.09 2.47 2iemA9 GLU 94 HB3 0.29 -0.04 0.20 -0.04 1.99 2.40 2iemA9 GLU 94 HG2 -0.51 -0.10 0.06 -0.04 2.34 1.75 2iemA9 GLU 94 HG3 -1.56 0.02 0.08 -0.04 2.34 0.84 2iemA9 ALA 95 H 0.16 0.55 0.46 -0.55 8.40 9.02 2iemA9 ALA 95 HA 0.34 0.29 0.94 -0.75 4.34 5.16 2iemA9 ALA 95 HB3 0.12 -0.01 -0.20 -0.04 1.41 1.28 2iemA9 VAL 96 H 0.27 0.53 0.39 -0.55 8.24 8.88 2iemA9 VAL 96 HA 0.19 0.02 1.04 -0.75 4.13 4.62 2iemA9 VAL 96 HB 0.01 0.13 0.08 -0.04 2.12 2.31 2iemA9 VAL 96 HG13 -0.44 0.04 -0.15 -0.04 0.97 0.38 2iemA9 VAL 96 HG23 0.12 -0.03 -0.08 -0.04 0.95 0.92 2iemA9 ARG 97 H 0.10 0.59 0.40 -0.55 8.46 8.99 2iemA9 ARG 97 HA -0.06 0.31 1.12 -0.75 4.34 4.95 2iemA9 ARG 97 HB2 -0.04 0.00 -0.02 -0.04 1.90 1.80 2iemA9 ARG 97 HB3 -0.06 0.01 -0.03 -0.04 1.80 1.68 2iemA9 ARG 97 HG2 0.21 0.00 -0.03 -0.04 1.67 1.82 2iemA9 ARG 97 HG3 0.12 -0.18 0.18 -0.04 1.67 1.75 2iemA9 ARG 97 HD2 0.19 -0.01 -0.16 -0.04 3.22 3.20 2iemA9 ARG 97 HD3 0.05 0.02 -0.17 -0.04 3.22 3.09 2iemA9 ILE 98 H -0.09 0.67 0.49 -0.55 8.25 8.77 2iemA9 ILE 98 HA -0.06 0.20 1.14 -0.75 4.18 4.71 2iemA9 ILE 98 HB -0.41 -0.02 0.09 -0.04 1.89 1.51 2iemA9 ILE 98 HG12 -0.86 -0.03 -0.13 -0.04 1.49 0.43 2iemA9 ILE 98 HG13 -0.30 0.10 -0.32 -0.04 1.21 0.65 2iemA9 ILE 98 HG23 -0.02 0.03 -0.12 -0.04 0.93 0.77 2iemA9 ILE 98 HD13 -1.36 0.02 -0.23 -0.04 0.88 -0.74 2iemA9 VAL 99 H 0.04 0.74 0.34 -0.55 8.24 8.80 2iemA9 VAL 99 HA 0.01 0.34 1.26 -0.75 4.13 4.99 2iemA9 VAL 99 HB 0.02 -0.04 0.25 -0.04 2.12 2.31 2iemA9 VAL 99 HG13 -0.09 0.02 -0.04 -0.04 0.97 0.82 2iemA9 VAL 99 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.69 2iemA9 TYR 100 H 0.02 0.37 0.26 -0.55 8.29 8.39 2iemA9 TYR 100 HA 0.09 0.10 1.17 -0.75 4.56 5.16 2iemA9 TYR 100 HB2 0.05 0.22 -0.03 -0.04 3.06 3.26 2iemA9 TYR 100 HB3 0.04 -0.07 -0.14 -0.04 2.98 2.77 2iemA9 TYR 100 HD2 0.02 0.14 -0.21 -0.04 7.15 7.06 2iemA9 TYR 100 HE2 0.06 0.04 -0.26 -0.04 6.85 6.65 2iemA9 ASP 101 H 0.24 0.43 0.33 -0.55 8.40 8.85 2iemA9 ASP 101 HA -0.13 0.29 1.10 -0.75 4.63 5.14 2iemA9 ASP 101 HB2 0.10 0.09 0.25 -0.04 2.71 3.11 2iemA9 ASP 101 HB3 0.05 -0.32 0.13 -0.04 2.70 2.52 2iemA9 PRO 102 HA 0.24 0.31 0.60 -0.51 4.44 5.08 2iemA9 PRO 102 HB2 0.06 0.00 0.09 -0.04 2.28 2.39 2iemA9 PRO 102 HB3 0.05 -0.07 0.12 -0.04 2.02 2.08 2iemA9 PRO 102 HG2 -0.03 0.06 0.07 -0.04 2.03 2.08 2iemA9 PRO 102 HG3 -0.11 -0.01 0.02 -0.04 2.03 1.90 2iemA9 PRO 102 HD2 -0.07 0.24 0.37 -0.04 3.68 4.18 2iemA9 PRO 102 HD3 -0.23 0.17 0.39 -0.04 3.65 3.94 2iemA9 SER 103 H 0.04 -0.01 -0.41 -0.55 8.46 7.54 2iemA9 SER 103 HA 0.03 0.18 0.72 -0.75 4.49 4.67 2iemA9 SER 103 HB2 0.02 0.00 0.05 -0.04 3.95 3.97 2iemA9 SER 103 HB3 0.03 0.01 -0.01 -0.04 3.93 3.91 2iemA9 VAL 104 H 0.08 0.03 -0.12 -0.55 8.24 7.68 2iemA9 VAL 104 HA 0.04 0.13 0.66 -0.75 4.13 4.21 2iemA9 VAL 104 HB 0.11 0.03 0.26 -0.04 2.12 2.48 2iemA9 VAL 104 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 2iemA9 VAL 104 HG23 0.06 -0.02 0.00 -0.04 0.95 0.95 2iemA9 ILE 105 H 0.14 0.47 0.18 -0.55 8.25 8.50 2iemA9 ILE 105 HA -0.01 0.18 0.84 -0.75 4.18 4.44 2iemA9 ILE 105 HB -0.01 0.20 -0.06 -0.04 1.89 1.98 2iemA9 ILE 105 HG12 -0.14 0.04 -0.02 -0.04 1.49 1.33 2iemA9 ILE 105 HG13 -0.08 -0.02 0.11 -0.04 1.21 1.17 2iemA9 ILE 105 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 2iemA9 ILE 105 HD13 -0.15 0.03 -0.13 -0.04 0.88 0.59 2iemA9 SER 106 H -0.08 0.13 0.14 -0.55 8.46 8.10 2iemA9 SER 106 HA 0.00 0.32 0.90 -0.75 4.49 4.95 2iemA9 SER 106 HB2 -0.46 -0.06 0.12 -0.04 3.95 3.51 2iemA9 SER 106 HB3 -0.14 0.18 0.03 -0.04 3.93 3.96 2iemA9 TYR 107 H -0.02 0.22 0.16 -0.55 8.29 8.10 2iemA9 TYR 107 HA -0.01 0.14 0.34 -0.75 4.56 4.27 2iemA9 TYR 107 HB2 0.09 0.03 0.01 -0.04 3.06 3.15 2iemA9 TYR 107 HB3 0.15 0.06 0.12 -0.04 2.98 3.26 2iemA9 TYR 107 HD2 0.08 0.07 -0.13 -0.04 7.15 7.13 2iemA9 TYR 107 HE2 0.07 0.07 -0.00 -0.04 6.85 6.95 2iemA9 GLU 108 H -0.93 0.09 -0.21 -0.55 8.60 7.01 2iemA9 GLU 108 HA 0.14 0.11 0.34 -0.75 4.29 4.12 2iemA9 GLU 108 HB2 0.05 0.09 -0.02 -0.04 2.09 2.18 2iemA9 GLU 108 HB3 -0.07 0.02 0.05 -0.04 1.99 1.94 2iemA9 GLU 108 HG2 -0.54 -0.13 0.00 -0.04 2.34 1.63 2iemA9 GLU 108 HG3 -0.19 0.05 -0.10 -0.04 2.34 2.06 2iemA9 GLN 109 H -0.22 0.10 -0.35 -0.55 8.47 7.46 2iemA9 GLN 109 HA -0.18 0.08 0.38 -0.75 4.36 3.89 2iemA9 GLN 109 HB2 -0.16 0.13 0.19 -0.04 2.15 2.28 2iemA9 GLN 109 HB3 -0.15 0.09 -0.02 -0.04 2.02 1.90 2iemA9 GLN 109 HG2 -0.10 0.06 0.05 -0.04 2.40 2.36 2iemA9 GLN 109 HG3 -0.12 -0.09 0.04 -0.04 2.39 2.17 2iemA9 GLN 109 HE21 -0.08 0.01 0.03 -0.04 6.97 6.89 2iemA9 GLN 109 HE22 -0.05 0.11 0.06 -0.04 7.69 7.77 2iemA9 LEU 110 H -0.22 0.36 -0.20 -0.55 8.37 7.77 2iemA9 LEU 110 HA -0.29 0.09 0.34 -0.75 4.35 3.74 2iemA9 LEU 110 HB2 -0.20 0.08 0.07 -0.04 1.64 1.55 2iemA9 LEU 110 HB3 -0.31 -0.00 -0.07 -0.04 1.64 1.21 2iemA9 LEU 110 HG -0.33 0.00 -0.10 -0.04 1.64 1.18 2iemA9 LEU 110 HD13 -0.87 -0.02 -0.20 -0.04 0.93 -0.19 2iemA9 LEU 110 HD23 -0.16 0.01 -0.12 -0.04 0.89 0.59 2iemA9 LEU 111 H -0.30 0.40 -0.32 -0.55 8.37 7.61 2iemA9 LEU 111 HA -0.53 0.03 0.41 -0.75 4.35 3.51 2iemA9 LEU 111 HB2 -0.31 0.10 0.07 -0.04 1.64 1.45 2iemA9 LEU 111 HB3 -0.07 -0.02 0.02 -0.04 1.64 1.52 2iemA9 LEU 111 HG 0.01 0.12 0.02 -0.04 1.64 1.75 2iemA9 LEU 111 HD13 0.32 -0.04 -0.29 -0.04 0.93 0.88 2iemA9 LEU 111 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 2iemA9 GLN 112 H -0.69 0.37 -0.36 -0.55 8.47 7.24 2iemA9 GLN 112 HA -1.27 0.02 0.37 -0.75 4.36 2.72 2iemA9 GLN 112 HB2 -0.28 -0.00 0.15 -0.04 2.15 1.97 2iemA9 GLN 112 HB3 -0.26 0.15 0.18 -0.04 2.02 2.05 2iemA9 GLN 112 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 2iemA9 GLN 112 HG3 0.08 -0.04 0.01 -0.04 2.39 2.40 2iemA9 GLN 112 HE21 0.00 -0.00 -0.11 -0.04 6.97 6.82 2iemA9 GLN 112 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.57 2iemA9 VAL 113 H -0.38 0.44 -0.12 -0.55 8.24 7.63 2iemA9 VAL 113 HA -0.16 0.08 0.50 -0.75 4.13 3.80 2iemA9 VAL 113 HB -0.22 0.04 0.08 -0.04 2.12 1.99 2iemA9 VAL 113 HG13 -0.30 0.07 -0.13 -0.04 0.97 0.56 2iemA9 VAL 113 HG23 -0.16 -0.00 -0.00 -0.04 0.95 0.74 2iemA9 PHE 114 H -0.38 0.44 -0.28 -0.55 8.34 7.57 2iemA9 PHE 114 HA -0.29 -0.00 0.26 -0.75 4.62 3.83 2iemA9 PHE 114 HB2 -0.51 0.12 0.07 -0.04 3.15 2.78 2iemA9 PHE 114 HB3 -0.70 0.18 0.15 -0.04 3.06 2.64 2iemA9 PHE 114 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.11 2iemA9 PHE 114 HE2 0.31 -0.02 -0.11 -0.04 7.38 7.52 2iemA9 PHE 114 HZ 0.25 0.00 -0.21 -0.04 7.32 7.32 2iemA9 TRP 115 H -0.46 0.50 -0.41 -0.55 7.97 7.05 2iemA9 TRP 115 HA -0.50 0.02 0.46 -0.75 4.62 3.85 2iemA9 TRP 115 HB2 -0.13 0.12 0.03 -0.04 3.23 3.21 2iemA9 TRP 115 HB3 -0.73 -0.05 0.06 -0.04 3.23 2.47 2iemA9 TRP 115 HD1 0.00 -0.05 -0.14 -0.04 7.22 6.99 2iemA9 TRP 115 HE1 0.13 -0.09 -0.05 -0.04 10.20 10.15 2iemA9 TRP 115 HE3 0.02 0.06 0.04 -0.04 7.59 7.67 2iemA9 TRP 115 HZ2 0.07 -0.06 -0.07 -0.04 7.44 7.35 2iemA9 TRP 115 HZ3 0.03 -0.03 -0.04 -0.04 7.13 7.05 2iemA9 TRP 115 HH2 0.05 -0.07 -0.07 -0.04 7.19 7.07 2iemA9 GLU 116 H -0.05 0.18 -0.43 -0.55 8.60 7.75 2iemA9 GLU 116 HA 0.09 0.10 0.61 -0.75 4.29 4.33 2iemA9 GLU 116 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 2iemA9 GLU 116 HB3 -0.06 0.05 0.21 -0.04 1.99 2.14 2iemA9 GLU 116 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 2iemA9 GLU 116 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 2iemA9 ASN 117 H -0.12 0.68 0.01 -0.55 8.53 8.55 2iemA9 ASN 117 HA -0.06 0.11 0.69 -0.75 4.76 4.75 2iemA9 ASN 117 HB2 -0.20 0.01 -0.05 -0.04 2.88 2.60 2iemA9 ASN 117 HB3 -0.14 -0.15 0.07 -0.04 2.79 2.53 2iemA9 ASN 117 HD21 -0.08 -0.03 -0.01 -0.04 7.03 6.87 2iemA9 ASN 117 HD22 -0.10 -0.02 -0.08 -0.04 7.74 7.50 2iemA9 HIS 118 H 0.01 0.05 -0.82 -0.55 8.41 7.11 2iemA9 HIS 118 HA -0.30 -0.06 0.48 -0.75 4.63 4.00 2iemA9 HIS 118 HB2 -0.43 -0.12 0.11 -0.04 3.26 2.79 2iemA9 HIS 118 HB3 -0.25 0.05 0.22 -0.04 3.20 3.17 2iemA9 HIS 118 HD2 -0.09 -0.12 0.02 -0.04 6.97 6.73 2iemA9 HIS 118 HE1 0.24 -0.11 -0.27 -0.04 7.75 7.57 2iemA9 ASP 119 H -0.60 0.09 0.18 -0.55 8.40 7.52 2iemA9 ASP 119 HA -0.23 0.29 0.98 -0.75 4.63 4.91 2iemA9 ASP 119 HB2 -0.18 -0.10 0.10 -0.04 2.71 2.49 2iemA9 ASP 119 HB3 -0.13 0.14 0.02 -0.04 2.70 2.69 2iemA9 PRO 120 HA 0.08 0.09 0.53 -0.51 4.44 4.64 2iemA9 PRO 120 HB2 0.03 0.08 -0.03 -0.04 2.28 2.32 2iemA9 PRO 120 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 2iemA9 PRO 120 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 2iemA9 PRO 120 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 2iemA9 PRO 120 HD2 -0.07 0.03 0.20 -0.04 3.68 3.81 2iemA9 PRO 120 HD3 -0.06 0.25 0.23 -0.04 3.65 4.02 2iemA9 ALA 121 H 0.07 0.18 0.17 -0.55 8.40 8.27 2iemA9 ALA 121 HA 0.00 0.06 0.69 -0.75 4.34 4.34 2iemA9 ALA 121 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.30 2iemA9 GLN 122 H 0.01 0.08 0.12 -0.55 8.47 8.14 2iemA9 GLN 122 HA 0.02 0.26 0.89 -0.75 4.36 4.78 2iemA9 GLN 122 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2iemA9 GLN 122 HB3 0.02 0.07 -0.13 -0.04 2.02 1.93 2iemA9 GLN 122 HG2 0.03 0.05 -0.00 -0.04 2.40 2.44 2iemA9 GLN 122 HG3 0.02 -0.09 -0.13 -0.04 2.39 2.15 2iemA9 GLN 122 HE21 0.02 -0.01 -0.11 -0.04 6.97 6.82 2iemA9 GLN 122 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 2iemA9 GLY 123 H 0.02 0.13 -0.13 -0.55 8.43 7.90 2iemA9 GLY 123 HA2 0.02 0.07 0.23 -0.51 4.01 3.82 2iemA9 GLY 123 HA3 0.02 0.12 0.45 -0.51 4.01 4.10 2iemA9 MET 124 H 0.01 -0.13 -0.11 -0.55 8.47 7.69 2iemA9 MET 124 HA 0.01 0.02 0.27 -0.75 4.52 4.05 2iemA9 MET 124 HB2 -0.00 -0.11 0.14 -0.04 2.15 2.14 2iemA9 MET 124 HB3 -0.02 0.03 0.12 -0.04 2.03 2.13 2iemA9 MET 124 HG2 -0.01 -0.01 -0.00 -0.04 2.63 2.57 2iemA9 MET 124 HG3 -0.00 0.02 0.03 -0.04 2.56 2.57 2iemA9 MET 124 HE3 -0.05 0.04 -0.20 -0.04 2.10 1.85 2iemA9 ARG 125 H 0.00 0.13 0.21 -0.55 8.46 8.25 2iemA9 ARG 125 HA 0.01 0.19 0.90 -0.75 4.34 4.68 2iemA9 ARG 125 HB2 0.01 -0.07 0.13 -0.04 1.90 1.93 2iemA9 ARG 125 HB3 0.01 0.12 -0.06 -0.04 1.80 1.83 2iemA9 ARG 125 HG2 0.01 -0.10 -0.05 -0.04 1.67 1.48 2iemA9 ARG 125 HG3 0.01 0.02 -0.23 -0.04 1.67 1.43 2iemA9 ARG 125 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 2iemA9 ARG 125 HD3 0.01 0.11 0.02 -0.04 3.22 3.33 2iemA9 GLN 126 H 0.01 0.15 0.13 -0.55 8.47 8.22 2iemA9 GLN 126 HA 0.00 0.14 0.73 -0.75 4.36 4.47 2iemA9 GLN 126 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 2iemA9 GLN 126 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 2iemA9 GLN 126 HG2 0.02 -0.03 0.12 -0.04 2.40 2.46 2iemA9 GLN 126 HG3 0.03 0.02 -0.04 -0.04 2.39 2.35 2iemA9 GLN 126 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.98 2iemA9 GLN 126 HE22 0.07 0.02 0.00 -0.04 7.69 7.74 2iemA9 GLY 127 H 0.00 0.21 0.09 -0.55 8.43 8.18 2iemA9 GLY 127 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 2iemA9 GLY 127 HA3 -0.00 0.16 0.88 -0.51 4.01 4.54 2iemA9 ASN 128 H -0.01 0.21 -0.01 -0.55 8.53 8.17 2iemA9 ASN 128 HA -0.04 0.15 0.70 -0.75 4.76 4.81 2iemA9 ASN 128 HB2 -0.02 -0.01 0.16 -0.04 2.88 2.97 2iemA9 ASN 128 HB3 -0.02 0.02 0.23 -0.04 2.79 2.98 2iemA9 ASN 128 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 2iemA9 ASN 128 HD22 -0.03 0.00 -0.00 -0.04 7.74 7.67 2iemA9 ASP 129 H -0.03 0.54 0.09 -0.55 8.40 8.45 2iemA9 ASP 129 HA -0.00 0.14 0.54 -0.75 4.63 4.55 2iemA9 ASP 129 HB2 0.00 0.01 -0.38 -0.04 2.71 2.30 2iemA9 ASP 129 HB3 0.01 -0.10 -0.10 -0.04 2.70 2.48 2iemA9 HIS 130 H 0.08 0.20 -0.01 -0.55 8.41 8.14 2iemA9 HIS 130 HA -0.07 0.13 0.77 -0.75 4.63 4.70 2iemA9 HIS 130 HB2 -0.00 -0.02 -0.06 -0.04 3.26 3.14 2iemA9 HIS 130 HB3 0.00 0.00 0.24 -0.04 3.20 3.39 2iemA9 HIS 130 HD2 -0.04 0.13 0.32 -0.04 6.97 7.33 2iemA9 HIS 130 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.72 2iemA9 GLY 131 H -0.09 0.19 -0.01 -0.55 8.43 7.97 2iemA9 GLY 131 HA2 -0.88 0.17 0.79 -0.51 4.01 3.58 2iemA9 GLY 131 HA3 -0.26 0.06 0.35 -0.51 4.01 3.65 2iemA9 THR 132 H -0.26 0.05 0.03 -0.55 8.28 7.56 2iemA9 THR 132 HA -0.16 0.21 0.55 -0.75 4.39 4.25 2iemA9 THR 132 HB -0.09 0.08 -0.02 -0.04 4.32 4.24 2iemA9 THR 132 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 2iemA9 GLN 133 H -0.29 -0.01 -0.02 -0.55 8.47 7.60 2iemA9 GLN 133 HA -0.09 0.20 0.37 -0.75 4.36 4.09 2iemA9 GLN 133 HB2 -0.14 0.04 0.11 -0.04 2.15 2.12 2iemA9 GLN 133 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 2iemA9 GLN 133 HG2 0.00 -0.03 -0.17 -0.04 2.40 2.16 2iemA9 GLN 133 HG3 -0.05 0.05 -0.01 -0.04 2.39 2.34 2iemA9 GLN 133 HE21 0.10 0.01 -0.03 -0.04 6.97 7.01 2iemA9 GLN 133 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.59 2iemA9 TYR 134 H -0.72 0.06 -0.41 -0.55 8.29 6.68 2iemA9 TYR 134 HA 0.03 0.06 1.01 -0.75 4.56 4.91 2iemA9 TYR 134 HB2 0.02 0.08 -0.09 -0.04 3.06 3.04 2iemA9 TYR 134 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.92 2iemA9 TYR 134 HD2 -0.04 -0.01 -0.07 -0.04 7.15 6.99 2iemA9 TYR 134 HE2 -0.03 0.02 0.06 -0.04 6.85 6.86 2iemA9 ARG 135 H 0.17 0.25 0.08 -0.55 8.46 8.40 2iemA9 ARG 135 HA 0.09 0.12 0.77 -0.75 4.34 4.58 2iemA9 ARG 135 HB2 0.01 0.10 -0.24 -0.04 1.90 1.73 2iemA9 ARG 135 HB3 0.09 -0.03 -0.07 -0.04 1.80 1.74 2iemA9 ARG 135 HG2 0.04 0.10 -0.09 -0.04 1.67 1.68 2iemA9 ARG 135 HG3 0.03 -0.07 0.11 -0.04 1.67 1.69 2iemA9 ARG 135 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 2iemA9 ARG 135 HD3 -0.04 0.07 -0.03 -0.04 3.22 3.17 2iemA9 SER 136 H 0.10 0.12 0.05 -0.55 8.46 8.17 2iemA9 SER 136 HA 0.21 0.35 0.47 -0.75 4.49 4.77 2iemA9 SER 136 HB2 0.08 -0.03 0.13 -0.04 3.95 4.09 2iemA9 SER 136 HB3 0.09 0.02 0.07 -0.04 3.93 4.08 2iemA9 ALA 137 H 0.36 0.36 0.46 -0.55 8.40 9.03 2iemA9 ALA 137 HA 0.08 0.01 0.89 -0.75 4.34 4.56 2iemA9 ALA 137 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 2iemA9 ILE 138 H -0.17 0.40 0.22 -0.55 8.25 8.15 2iemA9 ILE 138 HA -0.32 0.14 1.07 -0.75 4.18 4.33 2iemA9 ILE 138 HB -0.12 -0.02 0.06 -0.04 1.89 1.77 2iemA9 ILE 138 HG12 -0.75 0.05 -0.12 -0.04 1.49 0.63 2iemA9 ILE 138 HG13 0.22 -0.03 -0.25 -0.04 1.21 1.12 2iemA9 ILE 138 HG23 -0.31 -0.00 -0.10 -0.04 0.93 0.47 2iemA9 ILE 138 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2iemA9 TYR 139 H -0.50 0.51 0.23 -0.55 8.29 7.98 2iemA9 TYR 139 HA -0.15 0.40 1.00 -0.75 4.56 5.07 2iemA9 TYR 139 HB2 -0.27 -0.03 0.14 -0.04 3.06 2.86 2iemA9 TYR 139 HB3 -0.21 0.01 0.05 -0.04 2.98 2.79 2iemA9 TYR 139 HD2 0.05 0.17 -0.26 -0.04 7.15 7.07 2iemA9 TYR 139 HE2 0.20 0.00 -0.19 -0.04 6.85 6.82 2iemA9 PRO 140 HA -0.13 0.06 0.57 -0.51 4.44 4.43 2iemA9 PRO 140 HB2 -0.07 0.02 -0.09 -0.04 2.28 2.09 2iemA9 PRO 140 HB3 -0.08 -0.04 -0.06 -0.04 2.02 1.80 2iemA9 PRO 140 HG2 -0.08 0.03 -0.10 -0.04 2.03 1.84 2iemA9 PRO 140 HG3 -0.09 0.01 -0.16 -0.04 2.03 1.75 2iemA9 PRO 140 HD2 -0.12 0.35 0.09 -0.04 3.68 3.96 2iemA9 PRO 140 HD3 -0.22 0.08 -0.43 -0.04 3.65 3.04 2iemA9 LEU 141 H -0.04 -0.05 0.24 -0.55 8.37 7.97 2iemA9 LEU 141 HA -0.06 0.21 0.99 -0.75 4.35 4.74 2iemA9 LEU 141 HB2 -0.03 0.03 0.28 -0.04 1.64 1.88 2iemA9 LEU 141 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.61 2iemA9 LEU 141 HG -0.09 0.06 -0.07 -0.04 1.64 1.51 2iemA9 LEU 141 HD13 -0.07 -0.04 0.09 -0.04 0.93 0.87 2iemA9 LEU 141 HD23 -0.07 0.00 0.08 -0.04 0.89 0.86 2iemA9 THR 142 H -0.04 -0.02 0.22 -0.55 8.28 7.89 2iemA9 THR 142 HA -0.04 0.26 0.61 -0.75 4.39 4.46 2iemA9 THR 142 HB -0.04 0.08 0.19 -0.04 4.32 4.51 2iemA9 THR 142 HG23 -0.02 0.04 0.11 -0.04 1.22 1.30 2iemA9 PRO 143 HA -0.05 0.18 0.53 -0.51 4.44 4.60 2iemA9 PRO 143 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.26 2iemA9 PRO 143 HB3 -0.03 0.12 0.10 -0.04 2.02 2.17 2iemA9 PRO 143 HG2 -0.03 0.04 0.12 -0.04 2.03 2.12 2iemA9 PRO 143 HG3 -0.03 0.13 0.11 -0.04 2.03 2.20 2iemA9 PRO 143 HD2 -0.04 0.03 0.27 -0.04 3.68 3.90 2iemA9 PRO 143 HD3 -0.04 0.25 0.27 -0.04 3.65 4.09 2iemA9 GLU 144 H -0.09 0.19 0.01 -0.55 8.60 8.17 2iemA9 GLU 144 HA -0.10 0.14 0.38 -0.75 4.29 3.96 2iemA9 GLU 144 HB2 -0.13 -0.02 0.12 -0.04 2.09 2.02 2iemA9 GLU 144 HB3 -0.34 0.02 -0.04 -0.04 1.99 1.59 2iemA9 GLU 144 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 2iemA9 GLU 144 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 2iemA9 GLN 145 H -0.20 0.07 -0.47 -0.55 8.47 7.32 2iemA9 GLN 145 HA -0.43 0.07 0.45 -0.75 4.36 3.70 2iemA9 GLN 145 HB2 -0.09 0.12 0.06 -0.04 2.15 2.20 2iemA9 GLN 145 HB3 -0.04 0.07 0.01 -0.04 2.02 2.02 2iemA9 GLN 145 HG2 -0.08 -0.01 0.02 -0.04 2.40 2.29 2iemA9 GLN 145 HG3 -0.28 -0.09 0.00 -0.04 2.39 1.97 2iemA9 GLN 145 HE21 0.21 -0.02 0.04 -0.04 6.97 7.17 2iemA9 GLN 145 HE22 0.11 0.11 0.06 -0.04 7.69 7.93 2iemA9 ASP 146 H -0.09 0.32 -0.21 -0.55 8.40 7.88 2iemA9 ASP 146 HA -0.05 0.06 0.29 -0.75 4.63 4.17 2iemA9 ASP 146 HB2 -0.05 0.07 0.17 -0.04 2.71 2.86 2iemA9 ASP 146 HB3 -0.03 0.01 -0.07 -0.04 2.70 2.57 2iemA9 ALA 147 H -0.06 0.48 -0.30 -0.55 8.40 7.98 2iemA9 ALA 147 HA -0.00 0.08 0.45 -0.75 4.34 4.11 2iemA9 ALA 147 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 2iemA9 ALA 148 H -0.06 0.53 -0.07 -0.55 8.40 8.25 2iemA9 ALA 148 HA 0.11 0.02 0.38 -0.75 4.34 4.10 2iemA9 ALA 148 HB3 0.11 0.07 0.11 -0.04 1.41 1.66 2iemA9 ALA 149 H 0.05 1.07 -0.11 -0.55 8.40 8.87 2iemA9 ALA 149 HA 0.26 -0.01 0.36 -0.75 4.34 4.19 2iemA9 ALA 149 HB3 0.04 0.02 0.04 -0.04 1.41 1.48 2iemA9 ARG 150 H 0.04 0.64 -0.08 -0.55 8.46 8.51 2iemA9 ARG 150 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 2iemA9 ARG 150 HB2 0.01 0.02 0.15 -0.04 1.90 2.05 2iemA9 ARG 150 HB3 0.02 0.10 0.20 -0.04 1.80 2.08 2iemA9 ARG 150 HG2 0.02 -0.02 -0.28 -0.04 1.67 1.35 2iemA9 ARG 150 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 2iemA9 ARG 150 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2iemA9 ARG 150 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 2iemA9 ALA 151 H 0.05 0.77 -0.28 -0.55 8.40 8.40 2iemA9 ALA 151 HA 0.02 -0.02 0.38 -0.75 4.34 3.97 2iemA9 ALA 151 HB3 0.06 0.05 0.09 -0.04 1.41 1.57 2iemA9 SER 152 H 0.08 0.62 -0.11 -0.55 8.46 8.50 2iemA9 SER 152 HA -0.26 0.01 0.48 -0.75 4.49 3.98 2iemA9 SER 152 HB2 -1.33 -0.04 0.06 -0.04 3.95 2.60 2iemA9 SER 152 HB3 0.23 0.04 0.13 -0.04 3.93 4.29 2iemA9 LEU 153 H 0.02 0.66 -0.01 -0.55 8.37 8.49 2iemA9 LEU 153 HA 0.00 0.00 0.43 -0.75 4.35 4.03 2iemA9 LEU 153 HB2 0.09 0.01 0.05 -0.04 1.64 1.75 2iemA9 LEU 153 HB3 0.06 0.06 0.19 -0.04 1.64 1.91 2iemA9 LEU 153 HG 0.11 -0.05 0.02 -0.04 1.64 1.68 2iemA9 LEU 153 HD13 0.09 0.02 -0.07 -0.04 0.93 0.92 2iemA9 LEU 153 HD23 0.12 -0.00 -0.19 -0.04 0.89 0.78 2iemA9 GLU 154 H 0.01 0.97 0.03 -0.55 8.60 9.06 2iemA9 GLU 154 HA 0.02 0.01 0.42 -0.75 4.29 3.98 2iemA9 GLU 154 HB2 0.01 0.18 0.15 -0.04 2.09 2.39 2iemA9 GLU 154 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 2iemA9 GLU 154 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 2iemA9 GLU 154 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2iemA9 ARG 155 H -0.04 0.32 -0.53 -0.55 8.46 7.66 2iemA9 ARG 155 HA -0.04 0.03 0.55 -0.75 4.34 4.14 2iemA9 ARG 155 HB2 -0.07 0.26 0.21 -0.04 1.90 2.25 2iemA9 ARG 155 HB3 -0.15 0.04 0.21 -0.04 1.80 1.86 2iemA9 ARG 155 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 2iemA9 ARG 155 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.58 2iemA9 ARG 155 HD2 -0.16 0.03 -0.04 -0.04 3.22 3.01 2iemA9 ARG 155 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2iemA9 PHE 156 H -0.02 1.13 0.22 -0.55 8.34 9.11 2iemA9 PHE 156 HA -0.19 -0.01 0.41 -0.75 4.62 4.09 2iemA9 PHE 156 HB2 -0.37 0.20 0.19 -0.04 3.15 3.14 2iemA9 PHE 156 HB3 -0.14 0.01 0.12 -0.04 3.06 3.01 2iemA9 PHE 156 HD2 -0.27 -0.03 -0.01 -0.04 7.28 6.93 2iemA9 PHE 156 HE2 -0.30 0.00 -0.02 -0.04 7.38 7.02 2iemA9 PHE 156 HZ -0.28 0.11 -0.01 -0.04 7.32 7.10 2iemA9 GLN 157 H 0.10 0.72 -0.11 -0.55 8.47 8.64 2iemA9 GLN 157 HA 0.08 -0.00 0.42 -0.75 4.36 4.11 2iemA9 GLN 157 HB2 0.16 0.04 0.15 -0.04 2.15 2.46 2iemA9 GLN 157 HB3 0.06 0.07 0.13 -0.04 2.02 2.23 2iemA9 GLN 157 HG2 0.03 0.01 -0.17 -0.04 2.40 2.23 2iemA9 GLN 157 HG3 0.18 -0.08 0.08 -0.04 2.39 2.53 2iemA9 GLN 157 HE21 -0.14 -0.01 -0.01 -0.04 6.97 6.77 2iemA9 GLN 157 HE22 -0.42 0.00 0.01 -0.04 7.69 7.24 2iemA9 ALA 158 H -0.01 0.42 -0.26 -0.55 8.40 8.01 2iemA9 ALA 158 HA -0.02 0.00 0.47 -0.75 4.34 4.04 2iemA9 ALA 158 HB3 -0.03 0.02 0.18 -0.04 1.41 1.55 2iemA9 ALA 159 H -0.09 0.93 0.03 -0.55 8.40 8.73 2iemA9 ALA 159 HA -0.09 -0.02 0.43 -0.75 4.34 3.91 2iemA9 ALA 159 HB3 -0.18 0.05 0.08 -0.04 1.41 1.31 2iemA9 MET 160 H -0.19 0.85 -0.10 -0.55 8.47 8.48 2iemA9 MET 160 HA -0.17 0.00 0.43 -0.75 4.52 4.02 2iemA9 MET 160 HB2 -0.26 0.08 0.14 -0.04 2.15 2.07 2iemA9 MET 160 HB3 -0.05 0.10 0.15 -0.04 2.03 2.19 2iemA9 MET 160 HG2 -0.05 -0.08 0.01 -0.04 2.63 2.48 2iemA9 MET 160 HG3 -0.09 -0.04 0.05 -0.04 2.56 2.44 2iemA9 MET 160 HE3 0.04 -0.10 -0.45 -0.04 2.10 1.55 2iemA9 LEU 161 H -0.05 0.52 -0.22 -0.55 8.37 8.08 2iemA9 LEU 161 HA -0.01 0.17 0.50 -0.75 4.35 4.26 2iemA9 LEU 161 HB2 -0.02 0.21 0.24 -0.04 1.64 2.04 2iemA9 LEU 161 HB3 -0.02 -0.00 0.07 -0.04 1.64 1.65 2iemA9 LEU 161 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 2iemA9 LEU 161 HD13 -0.01 -0.04 -0.00 -0.04 0.93 0.84 2iemA9 LEU 161 HD23 0.01 0.07 0.03 -0.04 0.89 0.96 2iemA9 ALA 162 H -0.05 0.53 -0.17 -0.55 8.40 8.16 2iemA9 ALA 162 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 2iemA9 ALA 162 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 2iemA9 ALA 163 H -0.05 0.31 -0.74 -0.55 8.40 7.37 2iemA9 ALA 163 HA -0.04 0.04 0.51 -0.75 4.34 4.09 2iemA9 ALA 163 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.43 2iemA9 ASP 164 H -0.02 0.59 -0.48 -0.55 8.40 7.94 2iemA9 ASP 164 HA -0.01 0.05 0.27 -0.75 4.63 4.19 2iemA9 ASP 164 HB2 -0.01 0.03 -0.39 -0.04 2.71 2.30 2iemA9 ASP 164 HB3 -0.01 0.04 0.38 -0.04 2.70 3.07 2iemA9 ASP 165 H -0.02 0.32 -0.00 -0.55 8.40 8.16 2iemA9 ASP 165 HA 0.00 0.16 0.93 -0.75 4.63 4.97 2iemA9 ASP 165 HB2 -0.02 0.19 0.05 -0.04 2.71 2.89 2iemA9 ASP 165 HB3 0.01 -0.09 -0.07 -0.04 2.70 2.51 2iemA9 ASP 166 H 0.01 0.21 0.10 -0.55 8.40 8.18 2iemA9 ASP 166 HA 0.03 0.20 0.63 -0.75 4.63 4.73 2iemA9 ASP 166 HB2 0.02 0.00 0.04 -0.04 2.71 2.74 2iemA9 ASP 166 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 2iemA9 ARG 167 H 0.03 0.06 -0.46 -0.55 8.46 7.54 2iemA9 ARG 167 HA 0.05 0.11 0.56 -0.75 4.34 4.30 2iemA9 ARG 167 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 2iemA9 ARG 167 HB3 0.03 -0.09 -0.08 -0.04 1.80 1.61 2iemA9 ARG 167 HG2 0.02 -0.05 -0.12 -0.04 1.67 1.49 2iemA9 ARG 167 HG3 0.02 -0.11 -0.07 -0.04 1.67 1.48 2iemA9 ARG 167 HD2 0.02 0.04 0.06 -0.04 3.22 3.30 2iemA9 ARG 167 HD3 0.02 0.04 0.05 -0.04 3.22 3.30 2iemA9 HIS 168 H 0.15 0.39 0.01 -0.55 8.41 8.41 2iemA9 HIS 168 HA 0.04 0.04 0.36 -0.75 4.63 4.32 2iemA9 HIS 168 HB2 0.02 0.01 0.05 -0.04 3.26 3.31 2iemA9 HIS 168 HB3 0.02 0.01 0.10 -0.04 3.20 3.29 2iemA9 HIS 168 HD2 0.02 -0.05 -0.10 -0.04 6.97 6.80 2iemA9 HIS 168 HE1 0.04 -0.08 0.09 -0.04 7.75 7.75 2iemA9 ILE 169 H 0.01 0.10 0.20 -0.55 8.25 8.01 2iemA9 ILE 169 HA -0.10 0.06 0.61 -0.75 4.18 4.00 2iemA9 ILE 169 HB 0.09 -0.04 0.10 -0.04 1.89 2.00 2iemA9 ILE 169 HG12 0.38 0.06 0.05 -0.04 1.49 1.94 2iemA9 ILE 169 HG13 0.13 0.07 0.08 -0.04 1.21 1.44 2iemA9 ILE 169 HG23 0.14 0.02 -0.01 -0.04 0.93 1.03 2iemA9 ILE 169 HD13 0.28 -0.00 0.03 -0.04 0.88 1.15 2iemA9 THR 170 H -0.10 0.13 0.10 -0.55 8.28 7.86 2iemA9 THR 170 HA -0.17 0.19 0.66 -0.75 4.39 4.32 2iemA9 THR 170 HB -0.07 0.07 0.05 -0.04 4.32 4.32 2iemA9 THR 170 HG23 -0.02 -0.01 0.10 -0.04 1.22 1.25 2iemA9 THR 171 H -0.01 0.29 -0.44 -0.55 8.28 7.57 2iemA9 THR 171 HA 0.08 0.46 0.83 -0.75 4.39 5.01 2iemA9 THR 171 HB 0.15 -0.05 -0.08 -0.04 4.32 4.30 2iemA9 THR 171 HG23 0.17 0.01 -0.11 -0.04 1.22 1.25 2iemA9 GLU 172 H 0.02 0.32 0.30 -0.55 8.60 8.70 2iemA9 GLU 172 HA 0.01 0.18 1.02 -0.75 4.29 4.74 2iemA9 GLU 172 HB2 -0.02 0.00 -0.04 -0.04 2.09 1.99 2iemA9 GLU 172 HB3 0.00 0.04 -0.13 -0.04 1.99 1.86 2iemA9 GLU 172 HG2 -0.01 0.01 0.16 -0.04 2.34 2.45 2iemA9 GLU 172 HG3 -0.07 -0.03 -0.11 -0.04 2.34 2.08 2iemA9 ILE 173 H -0.03 0.19 0.16 -0.55 8.25 8.01 2iemA9 ILE 173 HA -0.22 0.46 1.15 -0.75 4.18 4.82 2iemA9 ILE 173 HB -0.03 -0.03 0.15 -0.04 1.89 1.94 2iemA9 ILE 173 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 2iemA9 ILE 173 HG13 -0.02 -0.08 -0.39 -0.04 1.21 0.68 2iemA9 ILE 173 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.74 2iemA9 ILE 173 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.72 2iemA9 ALA 174 H -0.27 0.53 0.34 -0.55 8.40 8.45 2iemA9 ALA 174 HA -0.01 0.11 0.84 -0.75 4.34 4.52 2iemA9 ALA 174 HB3 0.07 0.00 -0.05 -0.04 1.41 1.40 2iemA9 ASN 175 H 0.04 0.05 0.14 -0.55 8.53 8.22 2iemA9 ASN 175 HA -0.00 0.12 0.34 -0.75 4.76 4.46 2iemA9 ASN 175 HB2 0.02 -0.01 0.13 -0.04 2.88 2.98 2iemA9 ASN 175 HB3 0.03 -0.03 -0.05 -0.04 2.79 2.70 2iemA9 ASN 175 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.99 2iemA9 ASN 175 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 2iemA9 ALA 176 H -0.04 0.14 0.10 -0.55 8.40 8.05 2iemA9 ALA 176 HA -0.13 0.16 0.69 -0.75 4.34 4.30 2iemA9 ALA 176 HB3 -0.14 0.06 0.01 -0.04 1.41 1.30 2iemA9 THR 177 H -0.01 0.30 -0.34 -0.55 8.28 7.68 2iemA9 THR 177 HA -0.06 0.05 0.30 -0.75 4.39 3.92 2iemA9 THR 177 HB 0.12 0.00 -0.03 -0.04 4.32 4.37 2iemA9 THR 177 HG23 0.23 -0.00 -0.32 -0.04 1.22 1.08 2iemA9 PRO 178 HA -0.20 0.07 0.53 -0.51 4.44 4.33 2iemA9 PRO 178 HB2 -0.21 0.03 0.03 -0.04 2.28 2.09 2iemA9 PRO 178 HB3 -0.13 0.01 0.07 -0.04 2.02 1.93 2iemA9 PRO 178 HG2 -0.11 0.04 0.10 -0.04 2.03 2.01 2iemA9 PRO 178 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 2iemA9 PRO 178 HD2 -0.04 0.08 0.13 -0.04 3.68 3.81 2iemA9 PRO 178 HD3 -0.06 0.10 0.17 -0.04 3.65 3.81 2iemA9 PHE 179 H -0.14 0.15 0.14 -0.55 8.34 7.94 2iemA9 PHE 179 HA -0.28 0.18 0.61 -0.75 4.62 4.37 2iemA9 PHE 179 HB2 -0.15 -0.08 -0.07 -0.04 3.15 2.82 2iemA9 PHE 179 HB3 -0.10 -0.02 -0.23 -0.04 3.06 2.67 2iemA9 PHE 179 HD2 -0.16 -0.07 -0.54 -0.04 7.28 6.46 2iemA9 PHE 179 HE2 -0.45 -0.04 -0.20 -0.04 7.38 6.64 2iemA9 PHE 179 HZ -1.43 0.03 -0.16 -0.04 7.32 5.73 2iemA9 TYR 180 H -0.00 0.38 0.28 -0.55 8.29 8.39 2iemA9 TYR 180 HA -0.12 0.08 0.73 -0.75 4.56 4.50 2iemA9 TYR 180 HB2 -0.00 -0.03 0.29 -0.04 3.06 3.28 2iemA9 TYR 180 HB3 0.03 0.03 0.13 -0.04 2.98 3.13 2iemA9 TYR 180 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 2iemA9 TYR 180 HE2 0.02 0.04 -0.06 -0.04 6.85 6.80 2iemA9 TYR 181 H -0.16 0.11 0.16 -0.55 8.29 7.86 2iemA9 TYR 181 HA 0.09 0.12 0.30 -0.75 4.56 4.32 2iemA9 TYR 181 HB2 0.12 -0.03 -0.00 -0.04 3.06 3.10 2iemA9 TYR 181 HB3 0.10 0.04 0.11 -0.04 2.98 3.19 2iemA9 TYR 181 HD2 0.08 0.03 -0.12 -0.04 7.15 7.11 2iemA9 TYR 181 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 2iemA9 ALA 182 H 0.23 0.29 0.33 -0.55 8.40 8.70 2iemA9 ALA 182 HA 0.38 0.21 0.90 -0.75 4.34 5.07 2iemA9 ALA 182 HB3 -0.04 -0.03 -0.04 -0.04 1.41 1.26 2iemA9 GLU 183 H 0.36 0.07 0.15 -0.55 8.60 8.64 2iemA9 GLU 183 HA 0.11 0.14 0.43 -0.75 4.29 4.22 2iemA9 GLU 183 HB2 0.15 0.01 0.23 -0.04 2.09 2.44 2iemA9 GLU 183 HB3 -0.28 -0.12 0.16 -0.04 1.99 1.70 2iemA9 GLU 183 HG2 -0.17 0.02 0.07 -0.04 2.34 2.22 2iemA9 GLU 183 HG3 -0.02 -0.01 0.17 -0.04 2.34 2.44 2iemA9 ASP 184 H 0.04 0.26 0.29 -0.55 8.40 8.44 2iemA9 ASP 184 HA 0.02 0.07 0.50 -0.75 4.63 4.47 2iemA9 ASP 184 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 2iemA9 ASP 184 HB3 0.01 0.27 0.09 -0.04 2.70 3.03 2iemA9 ASP 185 H -0.07 -0.07 -0.48 -0.55 8.40 7.24 2iemA9 ASP 185 HA -0.02 0.15 0.35 -0.75 4.63 4.36 2iemA9 ASP 185 HB2 -0.15 -0.08 0.06 -0.04 2.71 2.50 2iemA9 ASP 185 HB3 -0.38 -0.01 -0.07 -0.04 2.70 2.20 2iemA9 HIS 186 H -0.14 0.13 -0.18 -0.55 8.41 7.67 2iemA9 HIS 186 HA 0.30 0.05 0.39 -0.75 4.63 4.62 2iemA9 HIS 186 HB2 0.18 0.11 0.02 -0.04 3.26 3.53 2iemA9 HIS 186 HB3 0.45 -0.05 0.01 -0.04 3.20 3.56 2iemA9 HIS 186 HD2 -0.03 -0.15 0.11 -0.04 6.97 6.86 2iemA9 HIS 186 HE1 -0.61 0.04 -0.03 -0.04 7.75 7.11 2iemA9 GLN 187 H 0.17 0.39 -0.28 -0.55 8.47 8.20 2iemA9 GLN 187 HA 0.16 -0.14 0.38 -0.75 4.36 4.01 2iemA9 GLN 187 HB2 0.00 0.25 0.22 -0.04 2.15 2.59 2iemA9 GLN 187 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.95 2iemA9 GLN 187 HG2 0.10 0.25 -0.06 -0.04 2.40 2.65 2iemA9 GLN 187 HG3 -0.01 -0.04 0.10 -0.04 2.39 2.40 2iemA9 GLN 187 HE21 -0.20 0.06 0.11 -0.04 6.97 6.90 2iemA9 GLN 187 HE22 -0.08 -0.20 0.21 -0.04 7.69 7.58 2iemA9 GLN 188 H 0.15 0.04 0.28 -0.55 8.47 8.40 2iemA9 GLN 188 HA 0.10 -0.09 0.40 -0.75 4.36 4.01 2iemA9 GLN 188 HB2 -0.14 0.31 0.12 -0.04 2.15 2.39 2iemA9 GLN 188 HB3 -0.29 -0.02 0.16 -0.04 2.02 1.83 2iemA9 GLN 188 HG2 -0.75 -0.14 0.08 -0.04 2.40 1.54 2iemA9 GLN 188 HG3 -0.22 0.01 0.05 -0.04 2.39 2.19 2iemA9 GLN 188 HE21 -0.17 0.01 0.02 -0.04 6.97 6.79 2iemA9 GLN 188 HE22 -0.22 0.08 0.02 -0.04 7.69 7.53 2iemA9 TYR 189 H 0.24 0.38 0.08 -0.55 8.29 8.44 2iemA9 TYR 189 HA -0.10 0.22 0.57 -0.75 4.56 4.50 2iemA9 TYR 189 HB2 -0.05 0.33 0.17 -0.04 3.06 3.47 2iemA9 TYR 189 HB3 -0.29 -0.04 0.20 -0.04 2.98 2.81 2iemA9 TYR 189 HD2 -0.84 0.02 -0.33 -0.04 7.15 5.97 2iemA9 TYR 189 HE2 -0.56 -0.00 -0.06 -0.04 6.85 6.18 2iemA9 LEU 190 H 0.08 0.00 -0.00 -0.55 8.37 7.90 2iemA9 LEU 190 HA -0.12 0.21 0.52 -0.75 4.35 4.21 2iemA9 LEU 190 HB2 0.22 -0.10 0.10 -0.04 1.64 1.82 2iemA9 LEU 190 HB3 0.22 0.03 -0.03 -0.04 1.64 1.81 2iemA9 LEU 190 HG 0.30 -0.18 -0.39 -0.04 1.64 1.34 2iemA9 LEU 190 HD13 0.14 0.00 -0.23 -0.04 0.93 0.81 2iemA9 LEU 190 HD23 0.12 0.02 0.04 -0.04 0.89 1.03 2iemA9 HIS 191 H 0.25 -0.02 -0.20 -0.55 8.41 7.89 2iemA9 HIS 191 HA 0.12 0.11 0.26 -0.75 4.63 4.36 2iemA9 HIS 191 HB2 0.28 0.04 0.01 -0.04 3.26 3.55 2iemA9 HIS 191 HB3 0.15 -0.15 0.03 -0.04 3.20 3.18 2iemA9 HIS 191 HD2 -0.05 -0.01 -0.07 -0.04 6.97 6.80 2iemA9 HIS 191 HE1 -0.11 0.01 -0.07 -0.04 7.75 7.54 2iemA9 LYS 192 H -0.02 0.06 -0.71 -0.55 8.42 7.20 2iemA9 LYS 192 HA -0.40 0.04 0.35 -0.75 4.32 3.56 2iemA9 LYS 192 HB2 -0.22 0.03 0.13 -0.04 1.87 1.77 2iemA9 LYS 192 HB3 -0.25 -0.06 -0.00 -0.04 1.79 1.44 2iemA9 LYS 192 HG2 0.02 -0.06 0.04 -0.04 1.46 1.43 2iemA9 LYS 192 HG3 -0.02 0.11 0.08 -0.04 1.46 1.59 2iemA9 LYS 192 HD2 -0.14 -0.03 0.06 -0.04 1.69 1.54 2iemA9 LYS 192 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 2iemA9 LYS 192 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 2iemA9 LYS 192 HE3 -0.07 0.02 0.02 -0.04 2.99 2.92 2iemA9 ASN 193 H -0.22 0.31 -0.67 -0.55 8.53 7.41 2iemA9 ASN 193 HA -0.12 0.21 0.85 -0.75 4.76 4.95 2iemA9 ASN 193 HB2 -0.22 -0.06 0.07 -0.04 2.88 2.63 2iemA9 ASN 193 HB3 -0.14 -0.05 0.01 -0.04 2.79 2.57 2iemA9 ASN 193 HD21 -0.32 -0.03 -0.15 -0.04 7.03 6.49 2iemA9 ASN 193 HD22 -0.22 0.03 -0.11 -0.04 7.74 7.40 2iemA9 PRO 194 HA 0.08 0.14 0.48 -0.51 4.44 4.63 2iemA9 PRO 194 HB2 0.09 -0.01 0.05 -0.04 2.28 2.37 2iemA9 PRO 194 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 2iemA9 PRO 194 HG2 0.23 -0.00 0.01 -0.04 2.03 2.22 2iemA9 PRO 194 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 2iemA9 PRO 194 HD2 0.06 0.04 0.16 -0.04 3.68 3.90 2iemA9 PRO 194 HD3 -0.04 0.32 -0.03 -0.04 3.65 3.86 2iemA9 TYR 195 H 0.26 0.10 -0.54 -0.55 8.29 7.56 2iemA9 TYR 195 HA 0.16 0.17 0.71 -0.75 4.56 4.84 2iemA9 TYR 195 HB2 -0.01 0.01 0.02 -0.04 3.06 3.04 2iemA9 TYR 195 HB3 0.03 0.01 0.16 -0.04 2.98 3.14 2iemA9 TYR 195 HD2 0.02 -0.05 -0.07 -0.04 7.15 7.01 2iemA9 TYR 195 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2iemA9 GLY 196 H 0.13 0.29 -0.64 -0.55 8.43 7.66 2iemA9 GLY 196 HA2 0.01 0.20 0.77 -0.51 4.01 4.48 2iemA9 GLY 196 HA3 0.04 0.05 0.29 -0.51 4.01 3.87 2iemA9 TYR 197 H 0.16 0.20 -0.28 -0.55 8.29 7.82 2iemA9 TYR 197 HA 0.07 0.06 0.57 -0.75 4.56 4.50 2iemA9 TYR 197 HB2 0.01 -0.05 0.02 -0.04 3.06 3.00 2iemA9 TYR 197 HB3 -0.01 0.14 0.06 -0.04 2.98 3.14 2iemA9 TYR 197 HD2 -0.03 -0.08 -0.04 -0.04 7.15 6.96 2iemA9 TYR 197 HE2 -0.04 0.02 0.03 -0.04 6.85 6.82 2iemA9 CYS 198 H 0.14 0.15 0.06 -0.55 8.50 8.30 2iemA9 CYS 198 HA -0.02 0.19 0.55 -0.75 4.58 4.55 2iemA9 CYS 198 HB2 0.04 0.05 0.13 -0.04 2.97 3.15 2iemA9 CYS 198 HB3 0.12 0.04 0.03 -0.04 2.97 3.12 2iemA9 GLY 199 H 0.22 0.41 -0.60 -0.55 8.43 7.91 2iemA9 GLY 199 HA2 0.22 0.05 0.21 -0.51 4.01 3.98 2iemA9 GLY 199 HA3 0.11 0.01 0.23 -0.51 4.01 3.85 2iemA9 ILE 200 H 0.11 0.05 -0.12 -0.55 8.25 7.74 2iemA9 ILE 200 HA 0.02 0.18 0.64 -0.75 4.18 4.26 2iemA9 ILE 200 HB 0.03 -0.01 0.03 -0.04 1.89 1.89 2iemA9 ILE 200 HG12 0.04 0.05 -0.09 -0.04 1.49 1.44 2iemA9 ILE 200 HG13 0.09 -0.15 -0.28 -0.04 1.21 0.82 2iemA9 ILE 200 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 2iemA9 ILE 200 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 2iemA9 GLY 201 H -0.00 0.20 0.05 -0.55 8.43 8.13 2iemA9 GLY 201 HA2 -0.01 0.06 0.36 -0.51 4.01 3.92 2iemA9 GLY 201 HA3 -0.01 0.16 0.79 -0.51 4.01 4.44 2iemA9 GLY 202 H 0.01 0.22 -0.46 -0.55 8.43 7.66 2iemA9 GLY 202 HA2 0.01 0.02 0.47 -0.51 4.01 4.00 2iemA9 GLY 202 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 2iemA9 ILE 203 H 0.02 0.10 0.05 -0.55 8.25 7.87 2iemA9 ILE 203 HA 0.03 0.00 0.33 -0.75 4.18 3.79 2iemA9 ILE 203 HB 0.02 -0.07 -0.01 -0.04 1.89 1.78 2iemA9 ILE 203 HG12 0.01 0.02 -0.05 -0.04 1.49 1.42 2iemA9 ILE 203 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 2iemA9 ILE 203 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 2iemA9 ILE 203 HD13 0.01 -0.01 -0.50 -0.04 0.88 0.34 2iemA9 GLY 204 H 0.03 0.03 0.08 -0.55 8.43 8.02 2iemA9 GLY 204 HA2 0.02 0.16 0.47 -0.51 4.01 4.14 2iemA9 GLY 204 HA3 0.02 -0.05 0.38 -0.51 4.01 3.86 2iemA9 VAL 205 H 0.02 0.15 0.08 -0.55 8.24 7.94 2iemA9 VAL 205 HA 0.01 0.22 0.90 -0.75 4.13 4.50 2iemA9 VAL 205 HB 0.01 0.07 -0.06 -0.04 2.12 2.10 2iemA9 VAL 205 HG13 0.01 0.05 -0.16 -0.04 0.97 0.82 2iemA9 VAL 205 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2iemA9 SER 206 H 0.01 0.18 0.01 -0.55 8.46 8.12 2iemA9 SER 206 HA 0.01 -0.03 0.33 -0.75 4.49 4.05 2iemA9 SER 206 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 2iemA9 SER 206 HB3 0.01 -0.02 0.14 -0.04 3.93 4.03 2iemA9 LEU 207 H 0.01 0.02 0.30 -0.55 8.37 8.16 2iemA9 LEU 207 HA 0.01 0.08 0.48 -0.75 4.35 4.16 2iemA9 LEU 207 HB2 0.02 -0.08 0.12 -0.04 1.64 1.65 2iemA9 LEU 207 HB3 0.01 0.09 0.11 -0.04 1.64 1.81 2iemA9 LEU 207 HG 0.02 0.18 0.17 -0.04 1.64 1.96 2iemA9 LEU 207 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2iemA9 LEU 207 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 2iemA9 PRO 208 HA 0.01 0.11 0.53 -0.51 4.44 4.58 2iemA9 PRO 208 HB2 0.01 0.11 0.01 -0.04 2.28 2.37 2iemA9 PRO 208 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2iemA9 PRO 208 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2iemA9 PRO 208 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2iemA9 PRO 208 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 2iemA9 PRO 208 HD3 0.01 0.13 0.23 -0.04 3.65 3.98 2iemA9 PRO 209 HA 0.01 0.16 0.47 -0.51 4.44 4.57 2iemA9 PRO 209 HB2 0.01 -0.22 0.14 -0.04 2.28 2.17 2iemA9 PRO 209 HB3 0.01 0.09 0.12 -0.04 2.02 2.21 2iemA9 PRO 209 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 2iemA9 PRO 209 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 2iemA9 PRO 209 HD2 0.01 0.10 0.15 -0.04 3.68 3.89 2iemA9 PRO 209 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 2iemA9 GLU 210 H 0.01 0.12 0.14 -0.55 8.60 8.33 2iemA9 GLU 210 HA 0.01 0.19 0.51 -0.75 4.29 4.25 2iemA9 GLU 210 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2iemA9 GLU 210 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2iemA9 GLU 210 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.19 2iemA9 GLU 210 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 2iemA9 ALA 211 H 0.01 0.01 -0.22 -0.55 8.40 7.65 2iemA9 ALA 211 HA 0.01 0.17 0.37 -0.75 4.34 4.13 2iemA9 ALA 211 HB3 0.00 0.01 0.03 -0.04 1.41 1.41