============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 2 0.840 -9.369 13.499 16.017 -99.200 -91.000 TYR 21 0.840 24.828 17.480 -10.966 -99.200 -91.000 HIS 22 0.900 16.177 22.362 -13.548 -99.200 -91.000 PHE 24 1.000 12.027 21.158 -7.570 -99.200 -91.000 TYR 35 0.840 -13.598 15.370 10.453 -99.200 -91.000 PHE 53 1.000 12.916 17.184 -11.291 -99.200 -91.000 PHE 55 1.000 4.341 17.367 -10.574 -99.200 -91.000 HIS 60 0.900 4.900 8.926 -3.293 -99.200 -91.000 PHE 62 1.000 4.158 19.254 -5.335 -99.200 -91.000 PHE 66 1.000 -6.903 17.644 3.432 -99.200 -91.000 TYR 69 0.840 -6.238 7.640 10.934 -99.200 -91.000 PHE 76 1.000 1.605 12.069 14.907 -99.200 -91.000 PHE 77 1.000 -0.802 11.164 10.054 -99.200 -91.000 PHE 85 1.000 1.370 16.910 10.690 -99.200 -91.000 TRP 87 1.040 5.530 15.409 5.726 -99.200 -91.000 TRP6 87 1.020 6.920 15.059 3.843 -99.200 -91.000 TYR 93 0.840 12.474 6.982 -6.925 -99.200 -91.000 PHE 123 1.000 16.132 10.620 -8.451 -99.200 -91.000 TRP 137 1.040 4.408 8.136 -7.800 -99.200 -91.000 TRP6 137 1.020 6.262 6.848 -7.097 -99.200 -91.000 HIS 166 0.900 4.201 -1.495 -12.546 -99.200 -91.000 PHE 170 1.000 12.286 -1.362 -0.511 -99.200 -91.000 TYR 175 0.840 4.292 11.416 9.024 -99.200 -91.000 HIS 187 0.900 -2.890 3.357 12.043 -99.200 -91.000 PHE 188 1.000 -1.149 -2.734 7.810 -99.200 -91.000 HIS 189 0.900 -2.306 6.668 6.790 -99.200 -91.000 HIS 190 0.900 -5.297 -0.391 3.045 -99.200 -91.000 TRP 202 1.040 4.586 18.262 -18.626 -99.200 -91.000 TRP6 202 1.020 4.274 17.796 -20.924 -99.200 -91.000 HIS 208 0.900 -9.004 13.157 -5.476 -99.200 -91.000 TYR 215 0.840 -6.291 -1.543 14.418 -99.200 -91.000 HIS 224 0.900 -1.602 -10.484 18.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c9iA1 MET 1 HA 0.06 -0.08 0.20 -0.75 4.52 3.95 2c9iA1 MET 1 HB2 -0.07 -0.06 0.01 -0.04 2.15 1.98 2c9iA1 MET 1 HB3 0.04 0.14 -0.04 -0.04 2.03 2.13 2c9iA1 MET 1 HG2 -0.89 0.01 0.03 -0.04 2.63 1.73 2c9iA1 MET 1 HG3 -0.28 -0.03 0.04 -0.04 2.56 2.24 2c9iA1 MET 1 HE3 -0.07 0.01 0.01 -0.04 2.10 2.01 2c9iA1 TYR 2 H 0.45 0.06 0.07 -0.55 8.29 8.33 2c9iA1 TYR 2 HA 0.03 0.13 0.54 -0.75 4.56 4.51 2c9iA1 TYR 2 HB2 0.03 -0.05 0.06 -0.04 3.06 3.06 2c9iA1 TYR 2 HB3 -0.01 0.17 -0.05 -0.04 2.98 3.04 2c9iA1 TYR 2 HD2 0.03 0.03 -0.01 -0.04 7.15 7.16 2c9iA1 TYR 2 HE2 -0.04 0.02 0.00 -0.04 6.85 6.79 2c9iA1 PRO 3 HA 0.06 -0.04 0.45 -0.51 4.44 4.41 2c9iA1 PRO 3 HB2 0.05 0.05 0.09 -0.04 2.28 2.44 2c9iA1 PRO 3 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2c9iA1 PRO 3 HG2 0.05 0.04 0.11 -0.04 2.03 2.18 2c9iA1 PRO 3 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 2c9iA1 PRO 3 HD2 0.20 0.11 0.20 -0.04 3.68 4.15 2c9iA1 PRO 3 HD3 0.04 0.19 0.24 -0.04 3.65 4.09 2c9iA1 SER 4 H 0.05 0.09 0.16 -0.55 8.46 8.22 2c9iA1 SER 4 HA 0.05 -0.04 0.28 -0.75 4.49 4.02 2c9iA1 SER 4 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 2c9iA1 SER 4 HB3 0.03 -0.07 -0.06 -0.04 3.93 3.79 2c9iA1 ILE 5 H 0.11 0.42 -0.49 -0.55 8.25 7.74 2c9iA1 ILE 5 HA 0.04 0.12 0.86 -0.75 4.18 4.44 2c9iA1 ILE 5 HB 0.20 -0.03 0.07 -0.04 1.89 2.09 2c9iA1 ILE 5 HG12 0.08 0.23 -0.36 -0.04 1.49 1.40 2c9iA1 ILE 5 HG13 -0.02 -0.11 -0.06 -0.04 1.21 0.98 2c9iA1 ILE 5 HG23 -0.20 0.00 -0.11 -0.04 0.93 0.58 2c9iA1 ILE 5 HD13 -0.05 0.02 -0.14 -0.04 0.88 0.67 2c9iA1 LYS 6 H 0.09 0.17 0.04 -0.55 8.42 8.17 2c9iA1 LYS 6 HA 0.15 0.14 0.60 -0.75 4.32 4.46 2c9iA1 LYS 6 HB2 0.09 0.13 0.05 -0.04 1.87 2.10 2c9iA1 LYS 6 HB3 0.09 -0.13 0.13 -0.04 1.79 1.85 2c9iA1 LYS 6 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 2c9iA1 LYS 6 HG3 0.07 0.02 -0.21 -0.04 1.46 1.30 2c9iA1 LYS 6 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 2c9iA1 LYS 6 HD3 0.06 0.05 0.05 -0.04 1.68 1.79 2c9iA1 LYS 6 HE2 0.05 0.01 0.06 -0.04 2.99 3.07 2c9iA1 LYS 6 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 2c9iA1 GLU 7 H 0.12 0.11 0.16 -0.55 8.60 8.45 2c9iA1 GLU 7 HA 0.30 0.04 0.41 -0.75 4.29 4.28 2c9iA1 GLU 7 HB2 0.08 -0.02 0.10 -0.04 2.09 2.22 2c9iA1 GLU 7 HB3 0.10 -0.00 0.09 -0.04 1.99 2.13 2c9iA1 GLU 7 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2c9iA1 GLU 7 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 2c9iA1 THR 8 H 0.11 0.08 -0.07 -0.55 8.28 7.86 2c9iA1 THR 8 HA 0.16 0.39 0.99 -0.75 4.39 5.18 2c9iA1 THR 8 HB 0.09 0.01 0.04 -0.04 4.32 4.42 2c9iA1 THR 8 HG23 0.07 -0.04 0.03 -0.04 1.22 1.24 2c9iA1 MET 9 H 0.23 0.47 0.32 -0.55 8.47 8.95 2c9iA1 MET 9 HA 0.11 0.15 1.03 -0.75 4.52 5.06 2c9iA1 MET 9 HB2 0.21 -0.04 0.00 -0.04 2.15 2.28 2c9iA1 MET 9 HB3 0.10 0.14 0.12 -0.04 2.03 2.35 2c9iA1 MET 9 HG2 0.08 -0.03 -0.13 -0.04 2.63 2.51 2c9iA1 MET 9 HG3 0.09 0.09 -0.24 -0.04 2.56 2.44 2c9iA1 MET 9 HE3 0.03 0.02 0.03 -0.04 2.10 2.13 2c9iA1 ARG 10 H 0.10 0.66 0.42 -0.55 8.46 9.09 2c9iA1 ARG 10 HA 0.09 0.17 1.04 -0.75 4.34 4.89 2c9iA1 ARG 10 HB2 0.06 -0.01 0.11 -0.04 1.90 2.02 2c9iA1 ARG 10 HB3 0.06 0.04 0.12 -0.04 1.80 1.97 2c9iA1 ARG 10 HG2 0.04 -0.03 0.04 -0.04 1.67 1.68 2c9iA1 ARG 10 HG3 0.05 0.05 0.08 -0.04 1.67 1.81 2c9iA1 ARG 10 HD2 0.07 -0.07 -0.06 -0.04 3.22 3.12 2c9iA1 ARG 10 HD3 0.05 -0.04 0.00 -0.04 3.22 3.19 2c9iA1 VAL 11 H 0.07 0.70 0.37 -0.55 8.24 8.83 2c9iA1 VAL 11 HA 0.13 0.32 1.09 -0.75 4.13 4.91 2c9iA1 VAL 11 HB 0.06 -0.16 0.00 -0.04 2.12 1.99 2c9iA1 VAL 11 HG13 0.13 0.02 -0.23 -0.04 0.97 0.85 2c9iA1 VAL 11 HG23 0.21 0.01 -0.28 -0.04 0.95 0.85 2c9iA1 GLN 12 H 0.08 0.79 0.32 -0.55 8.47 9.10 2c9iA1 GLN 12 HA 0.06 0.25 0.99 -0.75 4.36 4.90 2c9iA1 GLN 12 HB2 0.04 -0.02 0.01 -0.04 2.15 2.14 2c9iA1 GLN 12 HB3 0.04 -0.03 0.11 -0.04 2.02 2.11 2c9iA1 GLN 12 HG2 0.04 0.01 -0.20 -0.04 2.40 2.21 2c9iA1 GLN 12 HG3 0.04 0.02 0.07 -0.04 2.39 2.48 2c9iA1 GLN 12 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2c9iA1 GLN 12 HE22 0.02 0.01 -0.08 -0.04 7.69 7.61 2c9iA1 LEU 13 H 0.08 0.61 0.38 -0.55 8.37 8.89 2c9iA1 LEU 13 HA 0.08 0.33 1.22 -0.75 4.35 5.22 2c9iA1 LEU 13 HB2 0.15 0.02 -0.15 -0.04 1.64 1.63 2c9iA1 LEU 13 HB3 0.18 -0.13 0.04 -0.04 1.64 1.70 2c9iA1 LEU 13 HG 0.13 0.09 -0.03 -0.04 1.64 1.79 2c9iA1 LEU 13 HD13 0.27 0.02 -0.13 -0.04 0.93 1.06 2c9iA1 LEU 13 HD23 0.32 -0.03 -0.44 -0.04 0.89 0.70 2c9iA1 SER 14 H 0.05 0.68 0.45 -0.55 8.46 9.10 2c9iA1 SER 14 HA 0.10 0.19 0.98 -0.75 4.49 5.00 2c9iA1 SER 14 HB2 0.03 0.01 0.17 -0.04 3.95 4.12 2c9iA1 SER 14 HB3 0.04 -0.02 0.09 -0.04 3.93 4.00 2c9iA1 MET 15 H 0.10 0.90 0.45 -0.55 8.47 9.38 2c9iA1 MET 15 HA -0.03 0.33 1.06 -0.75 4.52 5.12 2c9iA1 MET 15 HB2 0.00 0.01 -0.19 -0.04 2.15 1.93 2c9iA1 MET 15 HB3 0.18 -0.09 0.02 -0.04 2.03 2.09 2c9iA1 MET 15 HG2 -0.03 0.01 -0.31 -0.04 2.63 2.26 2c9iA1 MET 15 HG3 -0.09 0.03 -0.13 -0.04 2.56 2.33 2c9iA1 MET 15 HE3 -0.82 0.02 -0.27 -0.04 2.10 1.00 2c9iA1 GLU 16 H -0.11 0.62 0.42 -0.55 8.60 8.98 2c9iA1 GLU 16 HA -0.26 0.23 0.86 -0.75 4.29 4.36 2c9iA1 GLU 16 HB2 -0.14 -0.00 0.24 -0.04 2.09 2.15 2c9iA1 GLU 16 HB3 -0.08 -0.00 0.05 -0.04 1.99 1.92 2c9iA1 GLU 16 HG2 -0.09 0.07 0.10 -0.04 2.34 2.37 2c9iA1 GLU 16 HG3 -0.12 -0.04 -0.06 -0.04 2.34 2.08 2c9iA1 GLY 17 H -0.49 0.49 0.41 -0.55 8.43 8.29 2c9iA1 GLY 17 HA2 -0.19 -0.02 0.43 -0.51 4.01 3.72 2c9iA1 GLY 17 HA3 -0.27 0.23 0.96 -0.51 4.01 4.42 2c9iA1 SER 18 H -0.04 0.51 0.33 -0.55 8.46 8.71 2c9iA1 SER 18 HA 0.25 0.34 0.86 -0.75 4.49 5.18 2c9iA1 SER 18 HB2 0.08 -0.05 -0.32 -0.04 3.95 3.62 2c9iA1 SER 18 HB3 0.01 0.02 -0.28 -0.04 3.93 3.64 2c9iA1 VAL 19 H 0.20 0.68 0.20 -0.55 8.24 8.77 2c9iA1 VAL 19 HA -0.09 0.23 0.82 -0.75 4.13 4.34 2c9iA1 VAL 19 HB -1.35 0.06 0.02 -0.04 2.12 0.81 2c9iA1 VAL 19 HG13 -0.75 -0.02 -0.20 -0.04 0.97 -0.04 2c9iA1 VAL 19 HG23 -0.34 -0.01 -0.22 -0.04 0.95 0.33 2c9iA1 ASN 20 H -0.08 0.45 0.16 -0.55 8.53 8.52 2c9iA1 ASN 20 HA -0.31 -0.04 0.41 -0.75 4.76 4.06 2c9iA1 ASN 20 HB2 -0.06 0.05 -0.24 -0.04 2.88 2.59 2c9iA1 ASN 20 HB3 0.05 0.08 0.19 -0.04 2.79 3.07 2c9iA1 ASN 20 HD21 0.11 0.27 0.01 -0.04 7.03 7.38 2c9iA1 ASN 20 HD22 0.07 0.05 -0.03 -0.04 7.74 7.79 2c9iA1 TYR 21 H -0.20 0.08 -0.12 -0.55 8.29 7.50 2c9iA1 TYR 21 HA 0.06 -0.02 0.26 -0.75 4.56 4.10 2c9iA1 TYR 21 HB2 0.08 0.24 0.11 -0.04 3.06 3.45 2c9iA1 TYR 21 HB3 0.05 -0.02 0.14 -0.04 2.98 3.11 2c9iA1 TYR 21 HD2 0.04 0.10 -0.09 -0.04 7.15 7.16 2c9iA1 TYR 21 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2c9iA1 HIS 22 H 0.23 0.44 -0.65 -0.55 8.41 7.89 2c9iA1 HIS 22 HA 0.16 0.11 0.87 -0.75 4.63 5.02 2c9iA1 HIS 22 HB2 0.18 0.04 0.04 -0.04 3.26 3.49 2c9iA1 HIS 22 HB3 0.29 0.01 0.16 -0.04 3.20 3.62 2c9iA1 HIS 22 HD2 0.37 -0.13 -0.28 -0.04 6.97 6.88 2c9iA1 HIS 22 HE1 0.06 -0.05 -0.04 -0.04 7.75 7.68 2c9iA1 ALA 23 H -0.13 0.15 0.21 -0.55 8.40 8.08 2c9iA1 ALA 23 HA 0.09 0.21 0.87 -0.75 4.34 4.75 2c9iA1 ALA 23 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.40 2c9iA1 PHE 24 H -0.18 0.63 0.43 -0.55 8.34 8.66 2c9iA1 PHE 24 HA 0.07 0.09 0.52 -0.75 4.62 4.54 2c9iA1 PHE 24 HB2 0.18 0.14 0.11 -0.04 3.15 3.54 2c9iA1 PHE 24 HB3 0.29 0.07 -0.24 -0.04 3.06 3.14 2c9iA1 PHE 24 HD2 0.25 0.07 -0.28 -0.04 7.28 7.28 2c9iA1 PHE 24 HE2 0.10 -0.07 -0.36 -0.04 7.38 7.00 2c9iA1 PHE 24 HZ 0.07 -0.02 -0.30 -0.04 7.32 7.03 2c9iA1 LYS 25 H 0.24 0.49 0.32 -0.55 8.42 8.93 2c9iA1 LYS 25 HA -0.00 0.27 0.95 -0.75 4.32 4.78 2c9iA1 LYS 25 HB2 0.07 -0.12 0.11 -0.04 1.87 1.89 2c9iA1 LYS 25 HB3 0.06 0.07 0.12 -0.04 1.79 1.99 2c9iA1 LYS 25 HG2 -0.06 0.07 0.22 -0.04 1.46 1.65 2c9iA1 LYS 25 HG3 -0.02 -0.07 -0.25 -0.04 1.46 1.08 2c9iA1 LYS 25 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2c9iA1 LYS 25 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2c9iA1 LYS 25 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 2c9iA1 LYS 25 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2c9iA1 CYS 26 H 0.16 0.85 0.44 -0.55 8.50 9.40 2c9iA1 CYS 26 HA 0.24 0.15 1.14 -0.75 4.58 5.35 2c9iA1 CYS 26 HB2 0.45 -0.06 -0.02 -0.04 2.97 3.30 2c9iA1 CYS 26 HB3 0.50 0.06 -0.06 -0.04 2.97 3.43 2c9iA1 THR 27 H 0.15 0.60 0.44 -0.55 8.28 8.93 2c9iA1 THR 27 HA 0.15 0.23 0.91 -0.75 4.39 4.92 2c9iA1 THR 27 HB 0.07 0.09 0.24 -0.04 4.32 4.68 2c9iA1 THR 27 HG23 0.07 -0.03 0.00 -0.04 1.22 1.23 2c9iA1 GLY 28 H 0.11 0.73 0.39 -0.55 8.43 9.11 2c9iA1 GLY 28 HA2 0.04 0.30 1.07 -0.51 4.01 4.90 2c9iA1 GLY 28 HA3 0.09 -0.01 0.24 -0.51 4.01 3.83 2c9iA1 LYS 29 H 0.01 0.69 0.38 -0.55 8.42 8.96 2c9iA1 LYS 29 HA 0.04 0.31 1.05 -0.75 4.32 4.96 2c9iA1 LYS 29 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 2c9iA1 LYS 29 HB3 0.01 -0.03 0.24 -0.04 1.79 1.97 2c9iA1 LYS 29 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 2c9iA1 LYS 29 HG3 0.02 0.06 0.14 -0.04 1.46 1.64 2c9iA1 LYS 29 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 2c9iA1 LYS 29 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2c9iA1 LYS 29 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2c9iA1 LYS 29 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 2c9iA1 GLY 30 H 0.03 0.54 0.41 -0.55 8.43 8.87 2c9iA1 GLY 30 HA2 -0.01 0.04 0.82 -0.51 4.01 4.34 2c9iA1 GLY 30 HA3 -0.01 0.22 0.55 -0.51 4.01 4.26 2c9iA1 GLU 31 H -0.06 0.45 0.44 -0.55 8.60 8.88 2c9iA1 GLU 31 HA 0.02 0.23 0.80 -0.75 4.29 4.58 2c9iA1 GLU 31 HB2 0.04 0.07 0.18 -0.04 2.09 2.34 2c9iA1 GLU 31 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.79 2c9iA1 GLU 31 HG2 -0.01 0.04 -0.24 -0.04 2.34 2.10 2c9iA1 GLU 31 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.24 2c9iA1 GLY 32 H 0.04 0.50 0.42 -0.55 8.43 8.84 2c9iA1 GLY 32 HA2 -0.15 -0.01 0.49 -0.51 4.01 3.82 2c9iA1 GLY 32 HA3 -0.71 0.14 0.58 -0.51 4.01 3.50 2c9iA1 LYS 33 H 0.06 0.67 0.25 -0.55 8.42 8.85 2c9iA1 LYS 33 HA 0.20 0.44 1.13 -0.75 4.32 5.33 2c9iA1 LYS 33 HB2 0.11 -0.09 0.25 -0.04 1.87 2.10 2c9iA1 LYS 33 HB3 0.14 -0.05 0.19 -0.04 1.79 2.03 2c9iA1 LYS 33 HG2 0.08 -0.07 -0.21 -0.04 1.46 1.21 2c9iA1 LYS 33 HG3 0.08 -0.02 0.00 -0.04 1.46 1.48 2c9iA1 LYS 33 HD2 0.11 -0.03 0.04 -0.04 1.69 1.77 2c9iA1 LYS 33 HD3 0.11 0.18 0.04 -0.04 1.68 1.97 2c9iA1 LYS 33 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.92 2c9iA1 LYS 33 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 2c9iA1 PRO 34 HA 0.04 0.02 0.30 -0.51 4.44 4.28 2c9iA1 PRO 34 HB2 -0.53 0.02 -0.00 -0.04 2.28 1.73 2c9iA1 PRO 34 HB3 -0.40 0.10 -0.02 -0.04 2.02 1.66 2c9iA1 PRO 34 HG2 -0.06 0.17 -0.05 -0.04 2.03 2.05 2c9iA1 PRO 34 HG3 -0.25 -0.03 -0.10 -0.04 2.03 1.61 2c9iA1 PRO 34 HD2 0.18 0.34 0.07 -0.04 3.68 4.23 2c9iA1 PRO 34 HD3 0.35 0.15 -0.09 -0.04 3.65 4.03 2c9iA1 TYR 35 H 0.18 0.14 -0.16 -0.55 8.29 7.90 2c9iA1 TYR 35 HA 0.09 0.20 0.58 -0.75 4.56 4.68 2c9iA1 TYR 35 HB2 0.07 -0.04 0.05 -0.04 3.06 3.10 2c9iA1 TYR 35 HB3 0.07 0.02 0.09 -0.04 2.98 3.11 2c9iA1 TYR 35 HD2 0.09 0.01 0.01 -0.04 7.15 7.22 2c9iA1 TYR 35 HE2 0.12 0.01 -0.20 -0.04 6.85 6.73 2c9iA1 GLU 36 H 0.18 0.10 -0.16 -0.55 8.60 8.17 2c9iA1 GLU 36 HA 0.11 0.14 0.73 -0.75 4.29 4.51 2c9iA1 GLU 36 HB2 0.11 -0.01 0.13 -0.04 2.09 2.29 2c9iA1 GLU 36 HB3 0.08 -0.01 0.09 -0.04 1.99 2.11 2c9iA1 GLU 36 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 2c9iA1 GLU 36 HG3 0.12 -0.05 -0.03 -0.04 2.34 2.35 2c9iA1 GLY 37 H 0.12 0.34 -0.32 -0.55 8.43 8.02 2c9iA1 GLY 37 HA2 0.09 0.00 -0.34 -0.51 4.01 3.25 2c9iA1 GLY 37 HA3 0.05 0.11 0.32 -0.51 4.01 3.98 2c9iA1 THR 38 H 0.09 0.17 -0.03 -0.55 8.28 7.97 2c9iA1 THR 38 HA -0.09 0.44 1.18 -0.75 4.39 5.16 2c9iA1 THR 38 HB 0.11 -0.01 0.06 -0.04 4.32 4.44 2c9iA1 THR 38 HG23 0.10 0.03 -0.13 -0.04 1.22 1.18 2c9iA1 GLN 39 H -0.42 0.53 0.41 -0.55 8.47 8.43 2c9iA1 GLN 39 HA -0.39 0.04 0.83 -0.75 4.36 4.09 2c9iA1 GLN 39 HB2 -0.75 0.06 0.01 -0.04 2.15 1.42 2c9iA1 GLN 39 HB3 -1.12 0.02 -0.18 -0.04 2.02 0.69 2c9iA1 GLN 39 HG2 -0.22 0.07 -0.09 -0.04 2.40 2.12 2c9iA1 GLN 39 HG3 -0.24 -0.07 -0.21 -0.04 2.39 1.82 2c9iA1 GLN 39 HE21 0.17 0.18 -0.14 -0.04 6.97 7.14 2c9iA1 GLN 39 HE22 0.04 -0.02 -0.20 -0.04 7.69 7.46 2c9iA1 SER 40 H -0.20 0.82 0.49 -0.55 8.46 9.03 2c9iA1 SER 40 HA -0.03 0.29 1.07 -0.75 4.49 5.06 2c9iA1 SER 40 HB2 0.10 -0.02 0.00 -0.04 3.95 3.99 2c9iA1 SER 40 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.97 2c9iA1 LEU 41 H -0.02 0.68 0.38 -0.55 8.37 8.86 2c9iA1 LEU 41 HA -0.02 0.11 0.82 -0.75 4.35 4.50 2c9iA1 LEU 41 HB2 -0.01 0.07 -0.20 -0.04 1.64 1.46 2c9iA1 LEU 41 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 2c9iA1 LEU 41 HG -0.04 -0.03 -0.31 -0.04 1.64 1.22 2c9iA1 LEU 41 HD13 0.05 -0.01 -0.31 -0.04 0.93 0.61 2c9iA1 LEU 41 HD23 0.08 0.03 -0.16 -0.04 0.89 0.80 2c9iA1 ASN 42 H -0.02 0.79 0.32 -0.55 8.53 9.06 2c9iA1 ASN 42 HA -0.06 0.11 1.03 -0.75 4.76 5.08 2c9iA1 ASN 42 HB2 -0.02 0.08 0.31 -0.04 2.88 3.20 2c9iA1 ASN 42 HB3 -0.04 -0.04 0.06 -0.04 2.79 2.73 2c9iA1 ASN 42 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.91 2c9iA1 ASN 42 HD22 -0.01 0.18 0.10 -0.04 7.74 7.97 2c9iA1 ILE 43 H -0.11 0.67 0.35 -0.55 8.25 8.62 2c9iA1 ILE 43 HA -0.05 0.26 0.98 -0.75 4.18 4.62 2c9iA1 ILE 43 HB -0.20 -0.01 0.15 -0.04 1.89 1.79 2c9iA1 ILE 43 HG12 -0.55 0.01 -0.21 -0.04 1.49 0.70 2c9iA1 ILE 43 HG13 -0.21 -0.09 -0.38 -0.04 1.21 0.48 2c9iA1 ILE 43 HG23 -0.09 -0.00 -0.24 -0.04 0.93 0.55 2c9iA1 ILE 43 HD13 -0.58 0.00 -0.15 -0.04 0.88 0.11 2c9iA1 THR 44 H 0.03 0.63 0.42 -0.55 8.28 8.82 2c9iA1 THR 44 HA 0.00 0.39 1.18 -0.75 4.39 5.21 2c9iA1 THR 44 HB 0.00 -0.05 0.03 -0.04 4.32 4.27 2c9iA1 THR 44 HG23 0.04 -0.02 0.09 -0.04 1.22 1.29 2c9iA1 ILE 45 H 0.06 0.69 0.29 -0.55 8.25 8.74 2c9iA1 ILE 45 HA 0.20 0.08 0.94 -0.75 4.18 4.64 2c9iA1 ILE 45 HB 0.09 -0.01 0.24 -0.04 1.89 2.17 2c9iA1 ILE 45 HG12 0.27 -0.04 -0.05 -0.04 1.49 1.64 2c9iA1 ILE 45 HG13 0.13 -0.07 -0.09 -0.04 1.21 1.14 2c9iA1 ILE 45 HG23 0.17 0.00 -0.11 -0.04 0.93 0.95 2c9iA1 ILE 45 HD13 0.10 0.05 0.07 -0.04 0.88 1.06 2c9iA1 THR 46 H 0.15 0.36 0.32 -0.55 8.28 8.55 2c9iA1 THR 46 HA 0.07 0.07 0.41 -0.75 4.39 4.18 2c9iA1 THR 46 HB 0.06 -0.03 0.01 -0.04 4.32 4.32 2c9iA1 THR 46 HG23 0.07 0.02 -0.04 -0.04 1.22 1.22 2c9iA1 GLU 47 H 0.15 0.44 0.21 -0.55 8.60 8.84 2c9iA1 GLU 47 HA 0.08 0.12 0.82 -0.75 4.29 4.56 2c9iA1 GLU 47 HB2 0.08 -0.08 0.07 -0.04 2.09 2.11 2c9iA1 GLU 47 HB3 0.06 0.03 -0.01 -0.04 1.99 2.04 2c9iA1 GLU 47 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 2c9iA1 GLU 47 HG3 0.05 0.00 -0.36 -0.04 2.34 2.00 2c9iA1 GLY 48 H 0.09 0.07 0.17 -0.55 8.43 8.21 2c9iA1 GLY 48 HA2 0.11 0.01 0.34 -0.51 4.01 3.96 2c9iA1 GLY 48 HA3 0.26 0.21 0.78 -0.51 4.01 4.75 2c9iA1 GLY 49 H 0.10 -0.10 -0.01 -0.55 8.43 7.87 2c9iA1 GLY 49 HA2 0.07 -0.03 0.23 -0.51 4.01 3.77 2c9iA1 GLY 49 HA3 0.07 0.06 0.28 -0.51 4.01 3.91 2c9iA1 PRO 50 HA 0.00 0.09 0.72 -0.51 4.44 4.74 2c9iA1 PRO 50 HB2 -0.11 0.03 -0.01 -0.04 2.28 2.14 2c9iA1 PRO 50 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 2c9iA1 PRO 50 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.04 2c9iA1 PRO 50 HG3 0.05 0.11 0.08 -0.04 2.03 2.23 2c9iA1 PRO 50 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2c9iA1 PRO 50 HD3 0.03 -0.00 0.15 -0.04 3.65 3.80 2c9iA1 LEU 51 H -0.15 0.08 0.13 -0.55 8.37 7.88 2c9iA1 LEU 51 HA -0.44 0.17 0.42 -0.75 4.35 3.75 2c9iA1 LEU 51 HB2 -0.41 -0.05 0.15 -0.04 1.64 1.29 2c9iA1 LEU 51 HB3 -1.20 -0.04 -0.03 -0.04 1.64 0.33 2c9iA1 LEU 51 HG -1.38 -0.05 -0.06 -0.04 1.64 0.11 2c9iA1 LEU 51 HD13 -0.11 0.05 -0.05 -0.04 0.93 0.78 2c9iA1 LEU 51 HD23 -0.26 -0.03 -0.08 -0.04 0.89 0.48 2c9iA1 PRO 52 HA -0.24 0.12 0.55 -0.51 4.44 4.37 2c9iA1 PRO 52 HB2 -0.10 0.01 0.09 -0.04 2.28 2.24 2c9iA1 PRO 52 HB3 -0.19 0.01 0.12 -0.04 2.02 1.92 2c9iA1 PRO 52 HG2 -0.09 -0.01 -0.00 -0.04 2.03 1.89 2c9iA1 PRO 52 HG3 -0.63 0.01 0.07 -0.04 2.03 1.43 2c9iA1 PRO 52 HD2 -0.68 0.01 0.18 -0.04 3.68 3.15 2c9iA1 PRO 52 HD3 -0.94 0.28 0.21 -0.04 3.65 3.16 2c9iA1 PHE 53 H -0.73 0.05 -0.38 -0.55 8.34 6.72 2c9iA1 PHE 53 HA -0.18 0.29 0.83 -0.75 4.62 4.80 2c9iA1 PHE 53 HB2 -0.29 -0.12 -0.10 -0.04 3.15 2.61 2c9iA1 PHE 53 HB3 -0.21 0.03 -0.16 -0.04 3.06 2.68 2c9iA1 PHE 53 HD2 -0.21 0.12 -0.26 -0.04 7.28 6.88 2c9iA1 PHE 53 HE2 -0.18 0.04 -0.15 -0.04 7.38 7.05 2c9iA1 PHE 53 HZ -1.18 0.01 -0.18 -0.04 7.32 5.93 2c9iA1 ALA 54 H 0.01 0.45 0.17 -0.55 8.40 8.48 2c9iA1 ALA 54 HA -0.05 0.10 0.44 -0.75 4.34 4.07 2c9iA1 ALA 54 HB3 -0.04 -0.03 0.13 -0.04 1.41 1.43 2c9iA1 PHE 55 H 0.14 0.24 0.17 -0.55 8.34 8.34 2c9iA1 PHE 55 HA -0.01 0.14 0.34 -0.75 4.62 4.34 2c9iA1 PHE 55 HB2 0.03 0.14 0.09 -0.04 3.15 3.37 2c9iA1 PHE 55 HB3 0.10 -0.04 0.05 -0.04 3.06 3.13 2c9iA1 PHE 55 HD2 0.08 0.01 -0.18 -0.04 7.28 7.16 2c9iA1 PHE 55 HE2 0.11 0.02 -0.18 -0.04 7.38 7.29 2c9iA1 PHE 55 HZ -0.31 0.05 -0.18 -0.04 7.32 6.83 2c9iA1 ASP 56 H 0.18 0.09 -0.31 -0.55 8.40 7.81 2c9iA1 ASP 56 HA 0.28 0.07 0.22 -0.75 4.63 4.44 2c9iA1 ASP 56 HB2 -0.03 -0.01 -0.09 -0.04 2.71 2.54 2c9iA1 ASP 56 HB3 -0.15 0.04 -0.11 -0.04 2.70 2.43 2c9iA1 ILE 57 H 0.12 0.37 -0.54 -0.55 8.25 7.65 2c9iA1 ILE 57 HA 0.56 0.06 0.29 -0.75 4.18 4.34 2c9iA1 ILE 57 HB 0.17 -0.01 -0.00 -0.04 1.89 2.00 2c9iA1 ILE 57 HG12 0.08 0.39 -0.09 -0.04 1.49 1.83 2c9iA1 ILE 57 HG13 0.01 0.05 -0.38 -0.04 1.21 0.85 2c9iA1 ILE 57 HG23 -0.05 -0.03 -0.10 -0.04 0.93 0.71 2c9iA1 ILE 57 HD13 -0.74 -0.03 -0.16 -0.04 0.88 -0.09 2c9iA1 LEU 58 H -0.04 0.58 -0.40 -0.55 8.37 7.96 2c9iA1 LEU 58 HA 0.01 0.15 0.69 -0.75 4.35 4.44 2c9iA1 LEU 58 HB2 -0.34 0.13 -0.08 -0.04 1.64 1.30 2c9iA1 LEU 58 HB3 -0.23 -0.03 -0.09 -0.04 1.64 1.25 2c9iA1 LEU 58 HG 0.06 -0.01 -0.19 -0.04 1.64 1.46 2c9iA1 LEU 58 HD13 -0.13 0.00 -0.16 -0.04 0.93 0.59 2c9iA1 LEU 58 HD23 0.13 0.01 -0.26 -0.04 0.89 0.72 2c9iA1 SER 59 H 0.04 0.30 -0.25 -0.55 8.46 8.00 2c9iA1 SER 59 HA 0.31 0.06 0.09 -0.75 4.49 4.19 2c9iA1 SER 59 HB2 0.09 0.14 0.04 -0.04 3.95 4.18 2c9iA1 SER 59 HB3 0.04 0.03 -0.16 -0.04 3.93 3.80 2c9iA1 HIS 60 H -0.20 0.12 -0.37 -0.55 8.41 7.42 2c9iA1 HIS 60 HA -0.14 0.10 0.26 -0.75 4.63 4.10 2c9iA1 HIS 60 HB2 -0.16 0.00 -0.16 -0.04 3.26 2.91 2c9iA1 HIS 60 HB3 -0.25 0.03 -0.19 -0.04 3.20 2.75 2c9iA1 HIS 60 HD2 -0.48 0.02 -0.15 -0.04 6.97 6.32 2c9iA1 HIS 60 HE1 -0.80 0.02 -0.13 -0.04 7.75 6.80 2c9iA1 ALA 61 H 0.07 0.18 -0.47 -0.55 8.40 7.63 2c9iA1 ALA 61 HA 0.40 0.07 0.30 -0.75 4.34 4.36 2c9iA1 ALA 61 HB3 0.08 0.02 -0.08 -0.04 1.41 1.39 2c9iA1 PHE 62 H 0.13 0.27 -0.47 -0.55 8.34 7.72 2c9iA1 PHE 62 HA 0.16 0.03 0.08 -0.75 4.62 4.14 2c9iA1 PHE 62 HB2 0.09 0.17 -0.09 -0.04 3.15 3.28 2c9iA1 PHE 62 HB3 0.12 -0.04 -0.11 -0.04 3.06 2.99 2c9iA1 PHE 62 HD2 0.06 -0.01 -0.31 -0.04 7.28 6.97 2c9iA1 PHE 62 HE2 -0.09 -0.05 -0.29 -0.04 7.38 6.91 2c9iA1 PHE 62 HZ 0.26 -0.02 -0.21 -0.04 7.32 7.31 2c9iA1 ILE 66 HA 0.28 -0.08 0.07 -0.75 4.18 3.70 2c9iA1 ILE 66 HB 0.37 0.01 0.11 -0.04 1.89 2.33 2c9iA1 ILE 66 HG12 0.25 -0.02 -0.33 -0.04 1.49 1.35 2c9iA1 ILE 66 HG13 0.25 0.06 -2.43 -0.04 1.21 -0.95 2c9iA1 ILE 66 HG23 0.25 -0.04 -0.18 -0.04 0.93 0.92 2c9iA1 ILE 66 HD13 0.22 0.00 -0.13 -0.04 0.88 0.93 2c9iA1 LYS 67 H 0.11 0.13 -0.08 -0.55 8.42 8.03 2c9iA1 LYS 67 HA -0.17 0.20 0.07 -0.75 4.32 3.66 2c9iA1 LYS 67 HB2 -1.19 -0.04 -0.10 -0.04 1.87 0.51 2c9iA1 LYS 67 HB3 -1.45 -0.02 -0.05 -0.04 1.79 0.23 2c9iA1 LYS 67 HG2 -0.20 0.07 -0.15 -0.04 1.46 1.14 2c9iA1 LYS 67 HG3 -0.51 -0.03 -0.15 -0.04 1.46 0.74 2c9iA1 LYS 67 HD2 -0.10 -0.04 -0.16 -0.04 1.69 1.35 2c9iA1 LYS 67 HD3 -0.13 0.09 -0.25 -0.04 1.68 1.35 2c9iA1 LYS 67 HE2 -0.13 0.07 -0.20 -0.04 2.99 2.69 2c9iA1 LYS 67 HE3 -0.13 -0.03 -0.18 -0.04 2.99 2.61 2c9iA1 VAL 68 H 0.01 0.08 -0.70 -0.55 8.24 7.08 2c9iA1 VAL 68 HA -0.10 -0.03 0.31 -0.75 4.13 3.55 2c9iA1 VAL 68 HB -0.57 0.04 -0.18 -0.04 2.12 1.38 2c9iA1 VAL 68 HG13 -0.32 -0.00 -0.14 -0.04 0.97 0.47 2c9iA1 VAL 68 HG23 0.13 0.00 -0.20 -0.04 0.95 0.84 2c9iA1 PHE 69 H -0.02 0.36 -0.37 -0.55 8.34 7.76 2c9iA1 PHE 69 HA -0.04 0.09 0.57 -0.75 4.62 4.48 2c9iA1 PHE 69 HB2 -0.04 0.11 -0.07 -0.04 3.15 3.11 2c9iA1 PHE 69 HB3 -0.03 -0.02 -0.34 -0.04 3.06 2.62 2c9iA1 PHE 69 HD2 0.00 0.09 -0.28 -0.04 7.28 7.04 2c9iA1 PHE 69 HE2 0.03 0.01 -0.20 -0.04 7.38 7.17 2c9iA1 PHE 69 HZ 0.03 0.04 -0.27 -0.04 7.32 7.07 2c9iA1 ALA 70 H 0.00 0.54 -0.11 -0.55 8.40 8.28 2c9iA1 ALA 70 HA -0.03 0.16 0.68 -0.75 4.34 4.40 2c9iA1 ALA 70 HB3 -0.08 -0.02 -0.20 -0.04 1.41 1.07 2c9iA1 LYS 71 H -0.02 0.62 0.18 -0.55 8.42 8.65 2c9iA1 LYS 71 HA 0.10 0.19 0.68 -0.75 4.32 4.54 2c9iA1 LYS 71 HB2 0.04 0.12 -0.08 -0.04 1.87 1.91 2c9iA1 LYS 71 HB3 -0.00 -0.14 0.31 -0.04 1.79 1.92 2c9iA1 LYS 71 HG2 0.04 -0.07 -0.13 -0.04 1.46 1.26 2c9iA1 LYS 71 HG3 0.09 0.22 0.11 -0.04 1.46 1.83 2c9iA1 LYS 71 HD2 0.05 -0.07 0.03 -0.04 1.69 1.66 2c9iA1 LYS 71 HD3 0.05 0.10 0.06 -0.04 1.68 1.84 2c9iA1 LYS 71 HE2 0.02 -0.01 0.06 -0.04 2.99 3.01 2c9iA1 LYS 71 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 2c9iA1 TYR 72 H 0.23 0.26 0.26 -0.55 8.29 8.48 2c9iA1 TYR 72 HA -0.02 0.18 0.94 -0.75 4.56 4.91 2c9iA1 TYR 72 HB2 0.04 -0.01 0.11 -0.04 3.06 3.17 2c9iA1 TYR 72 HB3 0.03 0.18 -0.05 -0.04 2.98 3.10 2c9iA1 TYR 72 HD2 -0.06 0.17 -0.22 -0.04 7.15 7.00 2c9iA1 TYR 72 HE2 -0.05 0.03 -0.15 -0.04 6.85 6.64 2c9iA1 PRO 73 HA 0.06 0.11 0.69 -0.51 4.44 4.79 2c9iA1 PRO 73 HB2 0.02 -0.14 0.06 -0.04 2.28 2.17 2c9iA1 PRO 73 HB3 0.01 0.07 0.14 -0.04 2.02 2.21 2c9iA1 PRO 73 HG2 -0.10 -0.09 0.02 -0.04 2.03 1.81 2c9iA1 PRO 73 HG3 -0.10 0.04 0.11 -0.04 2.03 2.04 2c9iA1 PRO 73 HD2 -0.14 0.05 0.18 -0.04 3.68 3.73 2c9iA1 PRO 73 HD3 -0.13 0.50 0.25 -0.04 3.65 4.23 2c9iA1 LYS 74 H 0.05 0.10 0.16 -0.55 8.42 8.18 2c9iA1 LYS 74 HA 0.06 0.16 0.29 -0.75 4.32 4.07 2c9iA1 LYS 74 HB2 0.03 -0.07 0.12 -0.04 1.87 1.92 2c9iA1 LYS 74 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 2c9iA1 LYS 74 HG2 0.02 0.07 0.05 -0.04 1.46 1.57 2c9iA1 LYS 74 HG3 0.04 -0.02 0.12 -0.04 1.46 1.55 2c9iA1 LYS 74 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2c9iA1 LYS 74 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2c9iA1 LYS 74 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 2c9iA1 LYS 74 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2c9iA1 GLU 75 H 0.04 0.01 -0.19 -0.55 8.60 7.91 2c9iA1 GLU 75 HA 0.05 0.13 0.30 -0.75 4.29 4.01 2c9iA1 GLU 75 HB2 0.10 0.01 0.10 -0.04 2.09 2.27 2c9iA1 GLU 75 HB3 0.07 -0.04 0.05 -0.04 1.99 2.03 2c9iA1 GLU 75 HG2 0.07 -0.06 -0.01 -0.04 2.34 2.30 2c9iA1 GLU 75 HG3 0.11 0.07 -0.24 -0.04 2.34 2.23 2c9iA1 ILE 76 H 0.02 0.28 -0.48 -0.55 8.25 7.52 2c9iA1 ILE 76 HA -0.02 0.17 0.95 -0.75 4.18 4.53 2c9iA1 ILE 76 HB -0.08 0.04 0.02 -0.04 1.89 1.82 2c9iA1 ILE 76 HG12 -0.65 0.05 -0.10 -0.04 1.49 0.75 2c9iA1 ILE 76 HG13 -0.30 -0.15 -0.25 -0.04 1.21 0.46 2c9iA1 ILE 76 HG23 -0.46 0.02 -0.14 -0.04 0.93 0.30 2c9iA1 ILE 76 HD13 -0.91 -0.01 -0.10 -0.04 0.88 -0.18 2c9iA1 PRO 77 HA 0.03 0.03 0.41 -0.51 4.44 4.40 2c9iA1 PRO 77 HB2 -0.01 0.00 -0.16 -0.04 2.28 2.06 2c9iA1 PRO 77 HB3 0.00 0.05 -0.08 -0.04 2.02 1.95 2c9iA1 PRO 77 HG2 0.03 0.10 -0.12 -0.04 2.03 2.00 2c9iA1 PRO 77 HG3 0.03 0.04 -0.04 -0.04 2.03 2.01 2c9iA1 PRO 77 HD2 0.02 -0.04 0.23 -0.04 3.68 3.84 2c9iA1 PRO 77 HD3 0.04 0.31 0.17 -0.04 3.65 4.13 2c9iA1 ASP 78 H -0.06 0.17 0.10 -0.55 8.40 8.05 2c9iA1 ASP 78 HA -0.94 0.13 0.60 -0.75 4.63 3.66 2c9iA1 ASP 78 HB2 -0.39 0.18 0.08 -0.04 2.71 2.55 2c9iA1 ASP 78 HB3 -0.84 -0.05 0.20 -0.04 2.70 1.96 2c9iA1 PHE 79 H -0.35 0.32 0.06 -0.55 8.34 7.82 2c9iA1 PHE 79 HA -0.40 0.11 0.21 -0.75 4.62 3.78 2c9iA1 PHE 79 HB2 -0.49 0.10 -0.01 -0.04 3.15 2.71 2c9iA1 PHE 79 HB3 -1.26 -0.03 -0.00 -0.04 3.06 1.73 2c9iA1 PHE 79 HD2 -0.89 0.01 -0.29 -0.04 7.28 6.07 2c9iA1 PHE 79 HE2 -0.21 0.08 -0.13 -0.04 7.38 7.09 2c9iA1 PHE 79 HZ -0.03 -0.05 -0.23 -0.04 7.32 6.96 2c9iA1 PHE 80 H -0.49 0.12 -0.28 -0.55 8.34 7.13 2c9iA1 PHE 80 HA -0.68 0.09 0.17 -0.75 4.62 3.45 2c9iA1 PHE 80 HB2 -0.21 0.15 -0.22 -0.04 3.15 2.82 2c9iA1 PHE 80 HB3 -0.21 -0.06 -0.33 -0.04 3.06 2.42 2c9iA1 PHE 80 HD2 -0.25 0.03 -0.15 -0.04 7.28 6.87 2c9iA1 PHE 80 HE2 -0.61 0.03 -0.15 -0.04 7.38 6.61 2c9iA1 PHE 80 HZ -0.58 0.00 -0.16 -0.04 7.32 6.54 2c9iA1 LYS 81 H -0.36 0.10 -0.18 -0.55 8.42 7.43 2c9iA1 LYS 81 HA -0.23 0.09 0.50 -0.75 4.32 3.93 2c9iA1 LYS 81 HB2 -0.97 0.01 0.08 -0.04 1.87 0.95 2c9iA1 LYS 81 HB3 -0.59 0.01 -0.01 -0.04 1.79 1.16 2c9iA1 LYS 81 HG2 -0.30 -0.00 0.02 -0.04 1.46 1.13 2c9iA1 LYS 81 HG3 -0.30 0.00 0.05 -0.04 1.46 1.18 2c9iA1 LYS 81 HD2 -0.26 -0.02 0.03 -0.04 1.69 1.40 2c9iA1 LYS 81 HD3 -0.31 -0.06 -0.01 -0.04 1.68 1.26 2c9iA1 LYS 81 HE2 -0.64 -0.10 -0.15 -0.04 2.99 2.06 2c9iA1 LYS 81 HE3 -0.46 -0.03 -0.03 -0.04 2.99 2.43 2c9iA1 GLN 82 H -0.55 0.41 -0.25 -0.55 8.47 7.54 2c9iA1 GLN 82 HA -0.15 0.04 0.49 -0.75 4.36 3.99 2c9iA1 GLN 82 HB2 -0.40 0.12 0.09 -0.04 2.15 1.92 2c9iA1 GLN 82 HB3 -0.25 -0.05 -0.07 -0.04 2.02 1.61 2c9iA1 GLN 82 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 2c9iA1 GLN 82 HG3 -0.14 0.03 0.02 -0.04 2.39 2.27 2c9iA1 GLN 82 HE21 -0.06 0.46 -0.06 -0.04 6.97 7.27 2c9iA1 GLN 82 HE22 -0.17 0.00 -0.53 -0.04 7.69 6.95 2c9iA1 SER 83 H -0.47 0.31 -0.32 -0.55 8.46 7.45 2c9iA1 SER 83 HA -0.21 0.08 0.37 -0.75 4.49 3.98 2c9iA1 SER 83 HB2 -0.71 0.01 -0.04 -0.04 3.95 3.17 2c9iA1 SER 83 HB3 -0.21 -0.05 -0.04 -0.04 3.93 3.60 2c9iA1 LEU 84 H -0.07 0.27 -0.41 -0.55 8.37 7.61 2c9iA1 LEU 84 HA 0.27 -0.04 0.17 -0.75 4.35 3.99 2c9iA1 LEU 84 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 2c9iA1 LEU 84 HB3 0.01 0.09 -0.05 -0.04 1.64 1.66 2c9iA1 LEU 84 HG 0.14 -0.07 -0.11 -0.04 1.64 1.56 2c9iA1 LEU 84 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2c9iA1 LEU 84 HD23 0.07 -0.02 -0.22 -0.04 0.89 0.68 2c9iA1 PRO 85 HA 0.02 0.04 0.36 -0.51 4.44 4.35 2c9iA1 PRO 85 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 2c9iA1 PRO 85 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2c9iA1 PRO 85 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 2c9iA1 PRO 85 HG3 0.01 0.11 -0.00 -0.04 2.03 2.11 2c9iA1 PRO 85 HD2 -0.03 0.25 -0.26 -0.04 3.68 3.59 2c9iA1 PRO 85 HD3 -0.02 0.19 0.01 -0.04 3.65 3.78 2c9iA1 GLY 86 H 0.00 0.19 -0.22 -0.55 8.43 7.85 2c9iA1 GLY 86 HA2 0.01 0.02 0.58 -0.51 4.01 4.10 2c9iA1 GLY 86 HA3 0.00 -0.06 0.31 -0.51 4.01 3.76 2c9iA1 GLY 87 H 0.06 0.24 -0.33 -0.55 8.43 7.86 2c9iA1 GLY 87 HA2 0.03 0.08 0.50 -0.51 4.01 4.12 2c9iA1 GLY 87 HA3 0.02 0.05 0.85 -0.51 4.01 4.42 2c9iA1 PHE 88 H -0.13 0.53 0.37 -0.55 8.34 8.55 2c9iA1 PHE 88 HA 0.06 0.11 0.62 -0.75 4.62 4.66 2c9iA1 PHE 88 HB2 0.22 0.04 0.04 -0.04 3.15 3.41 2c9iA1 PHE 88 HB3 0.01 0.05 -0.10 -0.04 3.06 2.98 2c9iA1 PHE 88 HD2 0.29 0.07 -0.40 -0.04 7.28 7.20 2c9iA1 PHE 88 HE2 0.43 0.01 -0.20 -0.04 7.38 7.58 2c9iA1 PHE 88 HZ 0.29 -0.14 -0.18 -0.04 7.32 7.25 2c9iA1 SER 89 H 0.37 0.60 0.39 -0.55 8.46 9.28 2c9iA1 SER 89 HA -0.11 0.13 1.07 -0.75 4.49 4.83 2c9iA1 SER 89 HB2 0.05 -0.04 0.13 -0.04 3.95 4.05 2c9iA1 SER 89 HB3 -0.07 0.09 0.18 -0.04 3.93 4.09 2c9iA1 TRP 90 H -0.36 0.41 0.33 -0.55 7.97 7.80 2c9iA1 TRP 90 HA -0.16 0.32 0.96 -0.75 4.62 4.98 2c9iA1 TRP 90 HB2 -0.70 0.05 0.07 -0.04 3.23 2.60 2c9iA1 TRP 90 HB3 -0.43 -0.05 -0.04 -0.04 3.23 2.67 2c9iA1 TRP 90 HD1 0.29 -0.04 -0.19 -0.04 7.22 7.23 2c9iA1 TRP 90 HE1 0.07 0.05 -0.14 -0.04 10.20 10.14 2c9iA1 TRP 90 HE3 -0.15 0.02 -0.61 -0.04 7.59 6.81 2c9iA1 TRP 90 HZ2 0.00 0.28 -0.03 -0.04 7.44 7.65 2c9iA1 TRP 90 HZ3 -0.06 -0.06 -0.23 -0.04 7.13 6.74 2c9iA1 TRP 90 HH2 -0.03 -0.08 -0.12 -0.04 7.19 6.92 2c9iA1 GLU 91 H 0.11 0.58 0.42 -0.55 8.60 9.15 2c9iA1 GLU 91 HA 0.07 0.25 0.96 -0.75 4.29 4.82 2c9iA1 GLU 91 HB2 0.02 -0.06 0.13 -0.04 2.09 2.15 2c9iA1 GLU 91 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 2c9iA1 GLU 91 HG2 -0.11 0.02 0.27 -0.04 2.34 2.48 2c9iA1 GLU 91 HG3 -0.05 -0.04 -0.26 -0.04 2.34 1.96 2c9iA1 ARG 92 H 0.16 0.61 0.43 -0.55 8.46 9.10 2c9iA1 ARG 92 HA 0.06 0.36 1.18 -0.75 4.34 5.19 2c9iA1 ARG 92 HB2 0.12 -0.00 -0.30 -0.04 1.90 1.68 2c9iA1 ARG 92 HB3 0.33 -0.04 -0.04 -0.04 1.80 2.01 2c9iA1 ARG 92 HG2 0.02 -0.03 -0.42 -0.04 1.67 1.20 2c9iA1 ARG 92 HG3 -0.06 0.01 -0.21 -0.04 1.67 1.36 2c9iA1 ARG 92 HD2 -0.00 -0.01 -0.24 -0.04 3.22 2.92 2c9iA1 ARG 92 HD3 -0.15 -0.05 -0.23 -0.04 3.22 2.75 2c9iA1 VAL 93 H 0.02 0.55 0.40 -0.55 8.24 8.66 2c9iA1 VAL 93 HA 0.05 0.21 0.89 -0.75 4.13 4.52 2c9iA1 VAL 93 HB 0.01 -0.02 0.18 -0.04 2.12 2.26 2c9iA1 VAL 93 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 2c9iA1 VAL 93 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2c9iA1 SER 94 H 0.07 0.55 0.20 -0.55 8.46 8.73 2c9iA1 SER 94 HA -0.04 0.37 1.04 -0.75 4.49 5.11 2c9iA1 SER 94 HB2 0.16 -0.05 0.18 -0.04 3.95 4.20 2c9iA1 SER 94 HB3 -0.08 -0.03 -0.07 -0.04 3.93 3.71 2c9iA1 THR 95 H -0.01 0.67 0.25 -0.55 8.28 8.64 2c9iA1 THR 95 HA 0.04 0.22 1.01 -0.75 4.39 4.90 2c9iA1 THR 95 HB 0.10 -0.05 0.19 -0.04 4.32 4.52 2c9iA1 THR 95 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 2c9iA1 TYR 96 H 0.20 0.83 0.33 -0.55 8.29 9.10 2c9iA1 TYR 96 HA 0.01 0.18 0.75 -0.75 4.56 4.75 2c9iA1 TYR 96 HB2 -0.09 -0.01 0.20 -0.04 3.06 3.13 2c9iA1 TYR 96 HB3 0.03 -0.14 0.08 -0.04 2.98 2.92 2c9iA1 TYR 96 HD2 0.07 0.12 -0.16 -0.04 7.15 7.14 2c9iA1 TYR 96 HE2 0.31 0.03 -0.15 -0.04 6.85 7.00 2c9iA1 GLU 97 H 0.06 0.57 0.35 -0.55 8.60 9.03 2c9iA1 GLU 97 HA -0.00 0.12 0.35 -0.75 4.29 4.01 2c9iA1 GLU 97 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2c9iA1 GLU 97 HB3 -0.08 0.05 0.15 -0.04 1.99 2.07 2c9iA1 GLU 97 HG2 0.04 0.07 0.25 -0.04 2.34 2.66 2c9iA1 GLU 97 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 2c9iA1 ASP 98 H 0.09 -0.03 -0.31 -0.55 8.40 7.60 2c9iA1 ASP 98 HA 0.02 0.28 0.93 -0.75 4.63 5.10 2c9iA1 ASP 98 HB2 0.02 0.02 0.21 -0.04 2.71 2.92 2c9iA1 ASP 98 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 2c9iA1 GLY 99 H 0.02 0.43 -0.17 -0.55 8.43 8.16 2c9iA1 GLY 99 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 2c9iA1 GLY 99 HA3 -0.05 0.21 0.84 -0.51 4.01 4.50 2c9iA1 GLY 100 H -0.17 -0.10 -0.05 -0.55 8.43 7.57 2c9iA1 GLY 100 HA2 -0.83 0.17 0.17 -0.51 4.01 3.01 2c9iA1 GLY 100 HA3 -1.40 -0.11 0.26 -0.51 4.01 2.25 2c9iA1 VAL 101 H -0.55 0.56 0.35 -0.55 8.24 8.05 2c9iA1 VAL 101 HA -0.01 0.32 1.07 -0.75 4.13 4.76 2c9iA1 VAL 101 HB -0.08 -0.06 0.16 -0.04 2.12 2.11 2c9iA1 VAL 101 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 2c9iA1 VAL 101 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.76 2c9iA1 LEU 102 H 0.17 0.61 0.29 -0.55 8.37 8.90 2c9iA1 LEU 102 HA 0.17 0.15 1.11 -0.75 4.35 5.03 2c9iA1 LEU 102 HB2 0.50 -0.08 -0.03 -0.04 1.64 1.99 2c9iA1 LEU 102 HB3 0.30 -0.02 0.16 -0.04 1.64 2.04 2c9iA1 LEU 102 HG 0.22 0.08 -0.08 -0.04 1.64 1.82 2c9iA1 LEU 102 HD13 0.15 0.02 -0.33 -0.04 0.93 0.72 2c9iA1 LEU 102 HD23 0.13 -0.00 -0.18 -0.04 0.89 0.80 2c9iA1 SER 103 H 0.07 0.72 0.38 -0.55 8.46 9.09 2c9iA1 SER 103 HA 0.06 0.28 1.07 -0.75 4.49 5.15 2c9iA1 SER 103 HB2 0.02 0.04 0.25 -0.04 3.95 4.22 2c9iA1 SER 103 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2c9iA1 ALA 104 H 0.07 0.55 0.46 -0.55 8.40 8.94 2c9iA1 ALA 104 HA -0.01 0.30 1.06 -0.75 4.34 4.94 2c9iA1 ALA 104 HB3 0.19 -0.01 -0.04 -0.04 1.41 1.51 2c9iA1 THR 105 H -0.18 0.66 0.47 -0.55 8.28 8.68 2c9iA1 THR 105 HA -0.31 0.22 0.99 -0.75 4.39 4.54 2c9iA1 THR 105 HB -0.11 -0.01 0.05 -0.04 4.32 4.20 2c9iA1 THR 105 HG23 -0.13 -0.01 0.03 -0.04 1.22 1.07 2c9iA1 GLN 106 H -0.59 0.52 0.43 -0.55 8.47 8.28 2c9iA1 GLN 106 HA -0.50 0.37 1.20 -0.75 4.36 4.69 2c9iA1 GLN 106 HB2 -1.93 -0.04 -0.24 -0.04 2.15 -0.10 2c9iA1 GLN 106 HB3 -2.36 -0.11 0.06 -0.04 2.02 -0.43 2c9iA1 GLN 106 HG2 -0.37 0.10 -0.09 -0.04 2.40 2.00 2c9iA1 GLN 106 HG3 -0.31 0.06 -0.10 -0.04 2.39 2.00 2c9iA1 GLN 106 HE21 0.09 -0.04 -0.19 -0.04 6.97 6.80 2c9iA1 GLN 106 HE22 0.14 0.03 -0.16 -0.04 7.69 7.66 2c9iA1 GLU 107 H -0.28 0.57 0.44 -0.55 8.60 8.79 2c9iA1 GLU 107 HA -0.22 0.16 1.07 -0.75 4.29 4.55 2c9iA1 GLU 107 HB2 -0.14 -0.02 0.03 -0.04 2.09 1.92 2c9iA1 GLU 107 HB3 -0.14 -0.05 0.22 -0.04 1.99 1.98 2c9iA1 GLU 107 HG2 -0.11 0.06 -0.26 -0.04 2.34 1.98 2c9iA1 GLU 107 HG3 -0.09 0.04 0.00 -0.04 2.34 2.25 2c9iA1 THR 108 H -0.31 0.86 0.47 -0.55 8.28 8.76 2c9iA1 THR 108 HA -0.16 0.32 1.16 -0.75 4.39 4.96 2c9iA1 THR 108 HB -1.16 -0.03 0.12 -0.04 4.32 3.21 2c9iA1 THR 108 HG23 -0.15 -0.00 -0.12 -0.04 1.22 0.91 2c9iA1 SER 109 H -0.07 0.61 0.39 -0.55 8.46 8.84 2c9iA1 SER 109 HA -0.04 0.22 0.75 -0.75 4.49 4.67 2c9iA1 SER 109 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.04 2c9iA1 SER 109 HB3 -0.04 0.03 -0.05 -0.04 3.93 3.83 2c9iA1 LEU 110 H 0.00 0.29 0.17 -0.55 8.37 8.29 2c9iA1 LEU 110 HA 0.01 0.25 1.04 -0.75 4.35 4.90 2c9iA1 LEU 110 HB2 0.02 -0.01 -0.27 -0.04 1.64 1.34 2c9iA1 LEU 110 HB3 0.02 0.08 0.01 -0.04 1.64 1.71 2c9iA1 LEU 110 HG 0.02 -0.08 -0.34 -0.04 1.64 1.20 2c9iA1 LEU 110 HD13 0.02 0.05 -0.30 -0.04 0.93 0.67 2c9iA1 LEU 110 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 2c9iA1 GLN 111 H 0.02 0.62 0.19 -0.55 8.47 8.76 2c9iA1 GLN 111 HA 0.01 0.13 0.81 -0.75 4.36 4.56 2c9iA1 GLN 111 HB2 0.02 -0.01 0.15 -0.04 2.15 2.27 2c9iA1 GLN 111 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 2c9iA1 GLN 111 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 2c9iA1 GLN 111 HG3 0.01 -0.01 -0.34 -0.04 2.39 2.00 2c9iA1 GLN 111 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2c9iA1 GLN 111 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.61 2c9iA1 GLY 112 H 0.02 0.19 0.09 -0.55 8.43 8.19 2c9iA1 GLY 112 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 2c9iA1 GLY 112 HA3 0.02 -0.01 0.56 -0.51 4.01 4.08 2c9iA1 ASP 113 H 0.03 0.12 0.25 -0.55 8.40 8.26 2c9iA1 ASP 113 HA 0.04 0.27 0.86 -0.75 4.63 5.05 2c9iA1 ASP 113 HB2 0.06 0.04 0.31 -0.04 2.71 3.07 2c9iA1 ASP 113 HB3 0.04 -0.01 0.10 -0.04 2.70 2.80 2c9iA1 CYS 114 H 0.04 0.46 -0.15 -0.55 8.50 8.30 2c9iA1 CYS 114 HA 0.06 0.15 0.82 -0.75 4.58 4.86 2c9iA1 CYS 114 HB2 0.04 -0.09 0.03 -0.04 2.97 2.91 2c9iA1 CYS 114 HB3 0.03 0.17 0.23 -0.04 2.97 3.36 2c9iA1 ILE 115 H 0.09 0.82 0.32 -0.55 8.25 8.93 2c9iA1 ILE 115 HA 0.04 0.23 0.92 -0.75 4.18 4.61 2c9iA1 ILE 115 HB 0.14 0.01 0.20 -0.04 1.89 2.20 2c9iA1 ILE 115 HG12 0.00 0.03 -0.09 -0.04 1.49 1.39 2c9iA1 ILE 115 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.08 2c9iA1 ILE 115 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 2c9iA1 ILE 115 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.59 2c9iA1 ILE 116 H 0.01 0.55 0.28 -0.55 8.25 8.55 2c9iA1 ILE 116 HA 0.04 0.30 1.11 -0.75 4.18 4.88 2c9iA1 ILE 116 HB 0.02 0.02 0.06 -0.04 1.89 1.94 2c9iA1 ILE 116 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 2c9iA1 ILE 116 HG13 -0.02 -0.07 -0.03 -0.04 1.21 1.04 2c9iA1 ILE 116 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 2c9iA1 ILE 116 HD13 -0.01 0.00 -0.21 -0.04 0.88 0.62 2c9iA1 CYS 117 H 0.04 0.77 0.53 -0.55 8.50 9.29 2c9iA1 CYS 117 HA -0.04 0.35 1.15 -0.75 4.58 5.28 2c9iA1 CYS 117 HB2 0.09 -0.10 0.13 -0.04 2.97 3.05 2c9iA1 CYS 117 HB3 0.05 0.02 -0.03 -0.04 2.97 2.97 2c9iA1 LYS 118 H -0.11 0.61 0.40 -0.55 8.42 8.77 2c9iA1 LYS 118 HA -0.04 0.19 1.09 -0.75 4.32 4.80 2c9iA1 LYS 118 HB2 -0.10 -0.04 0.25 -0.04 1.87 1.94 2c9iA1 LYS 118 HB3 -0.08 0.00 0.06 -0.04 1.79 1.73 2c9iA1 LYS 118 HG2 -0.04 -0.00 -0.28 -0.04 1.46 1.10 2c9iA1 LYS 118 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.32 2c9iA1 LYS 118 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2c9iA1 LYS 118 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 2c9iA1 LYS 118 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 2c9iA1 LYS 118 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2c9iA1 VAL 119 H -0.07 0.71 0.43 -0.55 8.24 8.76 2c9iA1 VAL 119 HA -0.26 0.29 1.25 -0.75 4.13 4.65 2c9iA1 VAL 119 HB -0.10 -0.12 0.08 -0.04 2.12 1.95 2c9iA1 VAL 119 HG13 -0.17 0.00 -0.08 -0.04 0.97 0.67 2c9iA1 VAL 119 HG23 -0.03 0.04 -0.17 -0.04 0.95 0.75 2c9iA1 LYS 120 H -0.21 0.79 0.50 -0.55 8.42 8.95 2c9iA1 LYS 120 HA -0.12 0.32 1.07 -0.75 4.32 4.83 2c9iA1 LYS 120 HB2 -0.13 -0.03 0.18 -0.04 1.87 1.85 2c9iA1 LYS 120 HB3 -0.10 -0.02 0.06 -0.04 1.79 1.69 2c9iA1 LYS 120 HG2 -0.10 0.01 0.04 -0.04 1.46 1.38 2c9iA1 LYS 120 HG3 -0.11 -0.01 -0.26 -0.04 1.46 1.04 2c9iA1 LYS 120 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.52 2c9iA1 LYS 120 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.50 2c9iA1 LYS 120 HE2 -0.10 0.02 -0.11 -0.04 2.99 2.75 2c9iA1 LYS 120 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.77 2c9iA1 VAL 121 H -0.11 0.54 0.48 -0.55 8.24 8.59 2c9iA1 VAL 121 HA -0.00 0.30 1.13 -0.75 4.13 4.80 2c9iA1 VAL 121 HB 0.01 -0.00 -0.05 -0.04 2.12 2.03 2c9iA1 VAL 121 HG13 0.15 -0.01 -0.23 -0.04 0.97 0.84 2c9iA1 VAL 121 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.70 2c9iA1 LEU 122 H 0.03 0.81 0.33 -0.55 8.37 9.00 2c9iA1 LEU 122 HA 0.01 0.16 0.90 -0.75 4.35 4.67 2c9iA1 LEU 122 HB2 -0.02 -0.01 -0.11 -0.04 1.64 1.47 2c9iA1 LEU 122 HB3 0.00 -0.05 0.18 -0.04 1.64 1.73 2c9iA1 LEU 122 HG -0.02 0.02 0.12 -0.04 1.64 1.72 2c9iA1 LEU 122 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.84 2c9iA1 LEU 122 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 2c9iA1 GLY 123 H 0.03 0.78 0.45 -0.55 8.43 9.15 2c9iA1 GLY 123 HA2 0.14 0.34 1.29 -0.51 4.01 5.27 2c9iA1 GLY 123 HA3 0.19 -0.04 0.44 -0.51 4.01 4.09 2c9iA1 THR 124 H 0.03 0.70 0.46 -0.55 8.28 8.92 2c9iA1 THR 124 HA -0.02 0.01 0.94 -0.75 4.39 4.57 2c9iA1 THR 124 HB -0.08 -0.05 0.17 -0.04 4.32 4.31 2c9iA1 THR 124 HG23 -0.04 0.02 -0.22 -0.04 1.22 0.93 2c9iA1 ASN 125 H -0.07 0.15 0.18 -0.55 8.53 8.24 2c9iA1 ASN 125 HA -0.04 0.05 0.29 -0.75 4.76 4.30 2c9iA1 ASN 125 HB2 -0.13 0.12 -0.20 -0.04 2.88 2.62 2c9iA1 ASN 125 HB3 -0.09 0.09 0.15 -0.04 2.79 2.90 2c9iA1 ASN 125 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 2c9iA1 ASN 125 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 2c9iA1 PHE 126 H 0.14 -0.02 -0.47 -0.55 8.34 7.44 2c9iA1 PHE 126 HA -0.07 0.05 0.55 -0.75 4.62 4.40 2c9iA1 PHE 126 HB2 -0.11 -0.01 -0.05 -0.04 3.15 2.95 2c9iA1 PHE 126 HB3 -0.11 0.01 -0.10 -0.04 3.06 2.82 2c9iA1 PHE 126 HD2 -0.21 -0.07 -0.13 -0.04 7.28 6.82 2c9iA1 PHE 126 HE2 -0.58 -0.01 -0.11 -0.04 7.38 6.64 2c9iA1 PHE 126 HZ -0.03 0.07 -0.20 -0.04 7.32 7.12 2c9iA1 PRO 127 HA 0.03 0.08 0.41 -0.51 4.44 4.45 2c9iA1 PRO 127 HB2 0.03 -0.19 0.09 -0.04 2.28 2.17 2c9iA1 PRO 127 HB3 0.02 0.10 0.11 -0.04 2.02 2.20 2c9iA1 PRO 127 HG2 0.02 -0.06 0.11 -0.04 2.03 2.06 2c9iA1 PRO 127 HG3 0.01 0.39 0.16 -0.04 2.03 2.55 2c9iA1 PRO 127 HD2 0.09 -0.07 0.16 -0.04 3.68 3.82 2c9iA1 PRO 127 HD3 -0.03 0.19 0.16 -0.04 3.65 3.93 2c9iA1 ALA 128 H 0.04 0.16 0.19 -0.55 8.40 8.24 2c9iA1 ALA 128 HA 0.05 0.13 0.38 -0.75 4.34 4.15 2c9iA1 ALA 128 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2c9iA1 ASN 129 H 0.02 0.00 -0.24 -0.55 8.53 7.76 2c9iA1 ASN 129 HA -0.00 0.28 0.77 -0.75 4.76 5.06 2c9iA1 ASN 129 HB2 0.01 -0.04 0.01 -0.04 2.88 2.82 2c9iA1 ASN 129 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 2c9iA1 ASN 129 HD21 0.01 0.02 -0.03 -0.04 7.03 6.98 2c9iA1 ASN 129 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 2c9iA1 GLY 130 H 0.02 0.29 -0.46 -0.55 8.43 7.73 2c9iA1 GLY 130 HA2 0.00 0.16 0.51 -0.51 4.01 4.18 2c9iA1 GLY 130 HA3 0.02 -0.02 0.30 -0.51 4.01 3.79 2c9iA1 PRO 131 HA -0.04 0.17 0.29 -0.51 4.44 4.35 2c9iA1 PRO 131 HB2 -0.06 0.02 -0.18 -0.04 2.28 2.03 2c9iA1 PRO 131 HB3 -0.04 0.09 0.04 -0.04 2.02 2.07 2c9iA1 PRO 131 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 2c9iA1 PRO 131 HG3 -0.02 0.09 0.02 -0.04 2.03 2.08 2c9iA1 PRO 131 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2c9iA1 PRO 131 HD3 -0.01 0.22 0.17 -0.04 3.65 3.98 2c9iA1 VAL 132 H -0.04 0.11 -0.28 -0.55 8.24 7.49 2c9iA1 VAL 132 HA -0.10 0.04 0.49 -0.75 4.13 3.81 2c9iA1 VAL 132 HB -0.07 -0.00 0.03 -0.04 2.12 2.05 2c9iA1 VAL 132 HG13 -0.53 0.03 -0.17 -0.04 0.97 0.26 2c9iA1 VAL 132 HG23 -0.18 0.00 -0.05 -0.04 0.95 0.68 2c9iA1 MET 133 H -0.04 0.13 -0.16 -0.55 8.47 7.86 2c9iA1 MET 133 HA -0.03 0.08 0.47 -0.75 4.52 4.28 2c9iA1 MET 133 HB2 0.00 0.13 0.01 -0.04 2.15 2.25 2c9iA1 MET 133 HB3 0.00 0.10 0.06 -0.04 2.03 2.14 2c9iA1 MET 133 HG2 0.02 -0.14 -0.18 -0.04 2.63 2.29 2c9iA1 MET 133 HG3 0.04 0.04 -0.19 -0.04 2.56 2.41 2c9iA1 MET 133 HE3 0.04 0.06 -0.07 -0.04 2.10 2.09 2c9iA1 GLN 134 H -0.04 0.22 -0.38 -0.55 8.47 7.73 2c9iA1 GLN 134 HA -0.06 0.22 0.71 -0.75 4.36 4.48 2c9iA1 GLN 134 HB2 -0.04 -0.04 -0.13 -0.04 2.15 1.90 2c9iA1 GLN 134 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.94 2c9iA1 GLN 134 HG2 -0.02 0.03 -0.18 -0.04 2.40 2.19 2c9iA1 GLN 134 HG3 -0.02 -0.03 -0.10 -0.04 2.39 2.20 2c9iA1 GLN 134 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.82 2c9iA1 GLN 134 HE22 -0.01 0.55 0.18 -0.04 7.69 8.38 2c9iA1 LYS 135 H -0.08 0.15 -0.62 -0.55 8.42 7.31 2c9iA1 LYS 135 HA -0.09 -0.11 0.31 -0.75 4.32 3.67 2c9iA1 LYS 135 HB2 -0.18 0.16 -0.17 -0.04 1.87 1.64 2c9iA1 LYS 135 HB3 -0.20 -0.08 0.10 -0.04 1.79 1.58 2c9iA1 LYS 135 HG2 -0.16 -0.18 -0.56 -0.04 1.46 0.52 2c9iA1 LYS 135 HG3 -0.16 0.22 -0.45 -0.04 1.46 1.02 2c9iA1 LYS 135 HD2 -0.43 -0.13 -0.12 -0.04 1.69 0.97 2c9iA1 LYS 135 HD3 -0.35 0.24 -0.31 -0.04 1.68 1.23 2c9iA1 LYS 135 HE2 -0.24 0.09 -0.15 -0.04 2.99 2.65 2c9iA1 LYS 135 HE3 -0.31 -0.06 -0.12 -0.04 2.99 2.47 2c9iA1 LYS 136 H -0.07 0.69 0.06 -0.55 8.42 8.55 2c9iA1 LYS 136 HA -0.05 0.28 0.86 -0.75 4.32 4.66 2c9iA1 LYS 136 HB2 -0.05 -0.10 0.09 -0.04 1.87 1.77 2c9iA1 LYS 136 HB3 -0.05 -0.17 0.21 -0.04 1.79 1.74 2c9iA1 LYS 136 HG2 -0.05 0.10 -0.11 -0.04 1.46 1.36 2c9iA1 LYS 136 HG3 -0.05 0.14 -0.43 -0.04 1.46 1.08 2c9iA1 LYS 136 HD2 -0.03 -0.06 -0.08 -0.04 1.69 1.47 2c9iA1 LYS 136 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.51 2c9iA1 LYS 136 HE2 -0.04 0.11 -0.07 -0.04 2.99 2.94 2c9iA1 LYS 136 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.84 2c9iA1 THR 137 H -0.06 0.16 -0.17 -0.55 8.28 7.67 2c9iA1 THR 137 HA -0.10 0.22 0.96 -0.75 4.39 4.71 2c9iA1 THR 137 HB -0.20 0.06 0.02 -0.04 4.32 4.16 2c9iA1 THR 137 HG23 -0.11 0.01 -0.23 -0.04 1.22 0.85 2c9iA1 CYS 138 H -0.12 0.77 0.12 -0.55 8.50 8.71 2c9iA1 CYS 138 HA -0.01 0.17 0.82 -0.75 4.58 4.81 2c9iA1 CYS 138 HB2 -0.06 0.01 -0.21 -0.04 2.97 2.67 2c9iA1 CYS 138 HB3 -0.02 0.02 0.05 -0.04 2.97 2.98 2c9iA1 GLY 139 H -0.10 -0.04 -0.09 -0.55 8.43 7.65 2c9iA1 GLY 139 HA2 0.02 -0.07 0.35 -0.51 4.01 3.79 2c9iA1 GLY 139 HA3 0.05 0.22 0.60 -0.51 4.01 4.37 2c9iA1 TRP 140 H 0.33 0.14 0.18 -0.55 7.97 8.07 2c9iA1 TRP 140 HA 0.09 0.00 0.76 -0.75 4.62 4.73 2c9iA1 TRP 140 HB2 0.03 0.07 0.10 -0.04 3.23 3.39 2c9iA1 TRP 140 HB3 0.10 0.16 0.06 -0.04 3.23 3.50 2c9iA1 TRP 140 HD1 -0.05 -0.02 0.00 -0.04 7.22 7.12 2c9iA1 TRP 140 HE1 -0.07 0.57 0.00 -0.04 10.20 10.66 2c9iA1 TRP 140 HE3 0.15 0.12 -0.43 -0.04 7.59 7.38 2c9iA1 TRP 140 HZ2 0.29 -0.03 -0.23 -0.04 7.44 7.43 2c9iA1 TRP 140 HZ3 0.09 0.13 -0.42 -0.04 7.13 6.89 2c9iA1 TRP 140 HH2 0.16 -0.03 -0.20 -0.04 7.19 7.08 2c9iA1 GLU 141 H 0.32 0.49 0.37 -0.55 8.60 9.24 2c9iA1 GLU 141 HA 0.16 0.09 0.69 -0.75 4.29 4.48 2c9iA1 GLU 141 HB2 0.19 -0.08 0.20 -0.04 2.09 2.36 2c9iA1 GLU 141 HB3 0.12 0.09 0.19 -0.04 1.99 2.35 2c9iA1 GLU 141 HG2 0.24 -0.05 0.04 -0.04 2.34 2.52 2c9iA1 GLU 141 HG3 0.12 -0.08 0.01 -0.04 2.34 2.35 2c9iA1 PRO 142 HA 0.11 0.05 0.76 -0.51 4.44 4.85 2c9iA1 PRO 142 HB2 0.07 0.05 0.07 -0.04 2.28 2.43 2c9iA1 PRO 142 HB3 0.08 0.00 0.25 -0.04 2.02 2.31 2c9iA1 PRO 142 HG2 0.07 -0.01 0.09 -0.04 2.03 2.14 2c9iA1 PRO 142 HG3 0.06 0.02 0.10 -0.04 2.03 2.17 2c9iA1 PRO 142 HD2 0.10 0.04 0.28 -0.04 3.68 4.05 2c9iA1 PRO 142 HD3 0.10 0.15 0.17 -0.04 3.65 4.03 2c9iA1 SER 143 H 0.08 0.50 0.33 -0.55 8.46 8.82 2c9iA1 SER 143 HA 0.07 0.13 0.68 -0.75 4.49 4.61 2c9iA1 SER 143 HB2 0.04 -0.05 0.05 -0.04 3.95 3.94 2c9iA1 SER 143 HB3 0.09 0.05 -0.25 -0.04 3.93 3.77 2c9iA1 THR 144 H 0.04 0.19 0.18 -0.55 8.28 8.15 2c9iA1 THR 144 HA 0.01 0.38 1.07 -0.75 4.39 5.09 2c9iA1 THR 144 HB 0.16 0.02 0.12 -0.04 4.32 4.57 2c9iA1 THR 144 HG23 0.06 -0.03 0.00 -0.04 1.22 1.22 2c9iA1 GLU 145 H -0.00 0.70 0.37 -0.55 8.60 9.13 2c9iA1 GLU 145 HA -0.02 0.20 0.87 -0.75 4.29 4.58 2c9iA1 GLU 145 HB2 -0.05 -0.02 -0.03 -0.04 2.09 1.95 2c9iA1 GLU 145 HB3 -0.10 -0.06 0.00 -0.04 1.99 1.79 2c9iA1 GLU 145 HG2 -0.14 0.02 -0.18 -0.04 2.34 2.00 2c9iA1 GLU 145 HG3 -0.09 0.05 -0.31 -0.04 2.34 1.94 2c9iA1 THR 146 H -0.04 0.74 0.44 -0.55 8.28 8.88 2c9iA1 THR 146 HA -0.16 0.20 1.01 -0.75 4.39 4.68 2c9iA1 THR 146 HB -0.06 -0.06 0.25 -0.04 4.32 4.40 2c9iA1 THR 146 HG23 -0.22 0.01 -0.07 -0.04 1.22 0.90 2c9iA1 VAL 147 H -0.50 0.81 0.38 -0.55 8.24 8.37 2c9iA1 VAL 147 HA -0.33 0.12 0.83 -0.75 4.13 4.00 2c9iA1 VAL 147 HB -1.09 -0.05 0.02 -0.04 2.12 0.96 2c9iA1 VAL 147 HG13 -0.39 -0.00 -0.24 -0.04 0.97 0.30 2c9iA1 VAL 147 HG23 -0.63 -0.00 -0.24 -0.04 0.95 0.04 2c9iA1 ILE 148 H -0.21 0.66 0.31 -0.55 8.25 8.46 2c9iA1 ILE 148 HA -0.17 0.15 0.96 -0.75 4.18 4.37 2c9iA1 ILE 148 HB -0.11 -0.00 0.17 -0.04 1.89 1.91 2c9iA1 ILE 148 HG12 -0.14 -0.02 -0.09 -0.04 1.49 1.20 2c9iA1 ILE 148 HG13 -0.17 -0.04 -0.32 -0.04 1.21 0.65 2c9iA1 ILE 148 HG23 -0.09 0.03 -0.05 -0.04 0.93 0.78 2c9iA1 ILE 148 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.69 2c9iA1 PRO 149 HA -0.14 0.22 0.80 -0.51 4.44 4.81 2c9iA1 PRO 149 HB2 -0.05 -0.08 -0.00 -0.04 2.28 2.11 2c9iA1 PRO 149 HB3 -0.06 0.19 0.09 -0.04 2.02 2.19 2c9iA1 PRO 149 HG2 -0.05 -0.07 0.16 -0.04 2.03 2.03 2c9iA1 PRO 149 HG3 -0.03 0.16 0.17 -0.04 2.03 2.30 2c9iA1 PRO 149 HD2 -0.09 0.01 0.28 -0.04 3.68 3.83 2c9iA1 PRO 149 HD3 -0.09 0.20 -0.09 -0.04 3.65 3.63 2c9iA1 ARG 150 H -0.09 0.73 0.08 -0.55 8.46 8.63 2c9iA1 ARG 150 HA -0.04 0.03 0.66 -0.75 4.34 4.23 2c9iA1 ARG 150 HB2 -0.06 0.05 -0.45 -0.04 1.90 1.40 2c9iA1 ARG 150 HB3 -0.05 0.01 -0.14 -0.04 1.80 1.58 2c9iA1 ARG 150 HG2 -0.03 -0.03 -0.13 -0.04 1.67 1.45 2c9iA1 ARG 150 HG3 -0.04 0.02 -0.00 -0.04 1.67 1.61 2c9iA1 ARG 150 HD2 -0.04 0.00 -0.10 -0.04 3.22 3.04 2c9iA1 ARG 150 HD3 -0.03 0.01 -0.11 -0.04 3.22 3.05 2c9iA1 ASP 151 H -0.02 0.14 0.07 -0.55 8.40 8.05 2c9iA1 ASP 151 HA -0.00 -0.01 0.38 -0.75 4.63 4.24 2c9iA1 ASP 151 HB2 0.00 0.05 0.17 -0.04 2.71 2.88 2c9iA1 ASP 151 HB3 -0.00 -0.00 0.11 -0.04 2.70 2.76 2c9iA1 GLY 152 H 0.00 0.08 -0.05 -0.55 8.43 7.92 2c9iA1 GLY 152 HA2 0.03 -0.01 0.35 -0.51 4.01 3.88 2c9iA1 GLY 152 HA3 0.04 0.10 0.40 -0.51 4.01 4.03 2c9iA1 GLY 153 H -0.01 0.36 -0.72 -0.55 8.43 7.51 2c9iA1 GLY 153 HA2 0.04 0.10 0.84 -0.51 4.01 4.47 2c9iA1 GLY 153 HA3 0.01 0.23 0.48 -0.51 4.01 4.22 2c9iA1 LEU 154 H -0.17 0.40 0.37 -0.55 8.37 8.41 2c9iA1 LEU 154 HA -0.24 0.25 1.09 -0.75 4.35 4.70 2c9iA1 LEU 154 HB2 -0.77 -0.06 0.02 -0.04 1.64 0.79 2c9iA1 LEU 154 HB3 -0.28 0.00 -0.13 -0.04 1.64 1.19 2c9iA1 LEU 154 HG -0.42 0.02 -0.19 -0.04 1.64 1.01 2c9iA1 LEU 154 HD13 -0.53 0.02 -0.21 -0.04 0.93 0.17 2c9iA1 LEU 154 HD23 -1.12 -0.01 -0.15 -0.04 0.89 -0.43 2c9iA1 LEU 155 H -0.12 0.90 0.36 -0.55 8.37 8.96 2c9iA1 LEU 155 HA 0.01 0.27 0.90 -0.75 4.35 4.77 2c9iA1 LEU 155 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 2c9iA1 LEU 155 HB3 -0.07 -0.02 0.12 -0.04 1.64 1.64 2c9iA1 LEU 155 HG -0.06 -0.00 -0.32 -0.04 1.64 1.22 2c9iA1 LEU 155 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.82 2c9iA1 LEU 155 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 2c9iA1 LEU 156 H 0.04 0.82 0.33 -0.55 8.37 9.01 2c9iA1 LEU 156 HA -0.12 0.43 1.17 -0.75 4.35 5.07 2c9iA1 LEU 156 HB2 0.16 0.02 0.08 -0.04 1.64 1.86 2c9iA1 LEU 156 HB3 -0.07 -0.03 -0.10 -0.04 1.64 1.40 2c9iA1 LEU 156 HG -0.25 0.06 -0.16 -0.04 1.64 1.25 2c9iA1 LEU 156 HD13 -0.21 -0.01 -0.29 -0.04 0.93 0.38 2c9iA1 LEU 156 HD23 -0.19 -0.01 -0.17 -0.04 0.89 0.48 2c9iA1 ARG 157 H -0.10 0.53 0.40 -0.55 8.46 8.74 2c9iA1 ARG 157 HA -0.06 0.39 1.15 -0.75 4.34 5.06 2c9iA1 ARG 157 HB2 -0.06 -0.02 0.15 -0.04 1.90 1.92 2c9iA1 ARG 157 HB3 -0.05 -0.00 0.08 -0.04 1.80 1.78 2c9iA1 ARG 157 HG2 -0.07 0.06 0.11 -0.04 1.67 1.74 2c9iA1 ARG 157 HG3 -0.06 -0.03 -0.30 -0.04 1.67 1.23 2c9iA1 ARG 157 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2c9iA1 ARG 157 HD3 -0.07 0.00 -0.05 -0.04 3.22 3.06 2c9iA1 ASP 158 H -0.03 0.60 0.44 -0.55 8.40 8.86 2c9iA1 ASP 158 HA 0.00 0.16 0.84 -0.75 4.63 4.88 2c9iA1 ASP 158 HB2 -0.10 -0.01 -0.31 -0.04 2.71 2.25 2c9iA1 ASP 158 HB3 -0.14 -0.03 -0.04 -0.04 2.70 2.45 2c9iA1 THR 159 H 0.04 0.19 0.11 -0.55 8.28 8.07 2c9iA1 THR 159 HA 0.07 0.36 0.97 -0.75 4.39 5.03 2c9iA1 THR 159 HB 0.40 0.01 0.09 -0.04 4.32 4.78 2c9iA1 THR 159 HG23 0.10 -0.01 0.10 -0.04 1.22 1.38 2c9iA1 PRO 160 HA 0.12 0.08 0.45 -0.51 4.44 4.58 2c9iA1 PRO 160 HB2 0.10 0.03 -0.13 -0.04 2.28 2.24 2c9iA1 PRO 160 HB3 -0.10 0.04 -0.01 -0.04 2.02 1.91 2c9iA1 PRO 160 HG2 -0.14 -0.03 -0.05 -0.04 2.03 1.76 2c9iA1 PRO 160 HG3 -0.59 0.03 -0.10 -0.04 2.03 1.34 2c9iA1 PRO 160 HD2 -0.09 0.32 -0.03 -0.04 3.68 3.84 2c9iA1 PRO 160 HD3 -0.14 -0.02 -0.21 -0.04 3.65 3.25 2c9iA1 ALA 161 H 0.28 0.23 0.20 -0.55 8.40 8.57 2c9iA1 ALA 161 HA 0.20 0.14 0.90 -0.75 4.34 4.83 2c9iA1 ALA 161 HB3 0.05 0.02 0.01 -0.04 1.41 1.44 2c9iA1 LEU 162 H 0.02 0.79 0.25 -0.55 8.37 8.89 2c9iA1 LEU 162 HA -0.44 0.10 0.80 -0.75 4.35 4.05 2c9iA1 LEU 162 HB2 -1.69 -0.01 -0.06 -0.04 1.64 -0.15 2c9iA1 LEU 162 HB3 -0.35 0.02 0.18 -0.04 1.64 1.45 2c9iA1 LEU 162 HG -0.42 0.09 -0.22 -0.04 1.64 1.05 2c9iA1 LEU 162 HD13 -1.37 0.03 -0.24 -0.04 0.93 -0.69 2c9iA1 LEU 162 HD23 -0.39 -0.03 -0.16 -0.04 0.89 0.27 2c9iA1 MET 163 H -0.12 0.55 0.25 -0.55 8.47 8.61 2c9iA1 MET 163 HA -0.30 0.14 0.54 -0.75 4.52 4.15 2c9iA1 MET 163 HB2 -0.07 0.18 -0.05 -0.04 2.15 2.16 2c9iA1 MET 163 HB3 -0.12 0.04 -0.02 -0.04 2.03 1.88 2c9iA1 MET 163 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 2c9iA1 MET 163 HG3 0.10 -0.05 -0.04 -0.04 2.56 2.53 2c9iA1 MET 163 HE3 0.06 0.05 -0.23 -0.04 2.10 1.94 2c9iA1 LEU 164 H -0.24 0.49 0.22 -0.55 8.37 8.28 2c9iA1 LEU 164 HA -0.11 0.19 1.01 -0.75 4.35 4.69 2c9iA1 LEU 164 HB2 -0.11 -0.13 -0.08 -0.04 1.64 1.27 2c9iA1 LEU 164 HB3 -0.08 -0.02 0.10 -0.04 1.64 1.60 2c9iA1 LEU 164 HG -0.11 0.11 -0.31 -0.04 1.64 1.29 2c9iA1 LEU 164 HD13 -0.04 -0.02 -0.27 -0.04 0.93 0.57 2c9iA1 LEU 164 HD23 -0.09 0.01 -0.21 -0.04 0.89 0.56 2c9iA1 ALA 165 H -0.06 0.64 0.24 -0.55 8.40 8.66 2c9iA1 ALA 165 HA -0.04 0.12 0.34 -0.75 4.34 4.00 2c9iA1 ALA 165 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 2c9iA1 ASP 166 H -0.05 0.02 -0.18 -0.55 8.40 7.64 2c9iA1 ASP 166 HA -0.03 0.19 0.54 -0.75 4.63 4.57 2c9iA1 ASP 166 HB2 -0.02 0.05 0.10 -0.04 2.71 2.79 2c9iA1 ASP 166 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 2c9iA1 GLY 167 H -0.08 0.28 -0.44 -0.55 8.43 7.64 2c9iA1 GLY 167 HA2 -0.08 0.09 0.29 -0.51 4.01 3.79 2c9iA1 GLY 167 HA3 -0.05 0.16 0.75 -0.51 4.01 4.36 2c9iA1 GLY 168 H -0.08 -0.09 -0.21 -0.55 8.43 7.50 2c9iA1 GLY 168 HA2 -0.03 0.19 0.59 -0.51 4.01 4.25 2c9iA1 GLY 168 HA3 -0.04 -0.01 0.30 -0.51 4.01 3.76 2c9iA1 HIS 169 H 0.07 0.21 0.17 -0.55 8.41 8.32 2c9iA1 HIS 169 HA -0.03 0.33 0.91 -0.75 4.63 5.08 2c9iA1 HIS 169 HB2 0.00 -0.03 -0.01 -0.04 3.26 3.18 2c9iA1 HIS 169 HB3 0.00 -0.04 -0.14 -0.04 3.20 2.98 2c9iA1 HIS 169 HD2 0.01 -0.05 -0.41 -0.04 6.97 6.48 2c9iA1 HIS 169 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 2c9iA1 LEU 170 H 0.02 0.76 0.26 -0.55 8.37 8.86 2c9iA1 LEU 170 HA 0.06 0.13 0.87 -0.75 4.35 4.65 2c9iA1 LEU 170 HB2 0.01 0.00 -0.00 -0.04 1.64 1.61 2c9iA1 LEU 170 HB3 -0.00 0.01 0.13 -0.04 1.64 1.73 2c9iA1 LEU 170 HG 0.23 0.09 -0.12 -0.04 1.64 1.79 2c9iA1 LEU 170 HD13 0.07 -0.02 0.08 -0.04 0.93 1.02 2c9iA1 LEU 170 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 2c9iA1 SER 171 H 0.03 0.14 0.15 -0.55 8.46 8.24 2c9iA1 SER 171 HA 0.10 0.29 1.04 -0.75 4.49 5.16 2c9iA1 SER 171 HB2 -0.10 -0.07 0.07 -0.04 3.95 3.82 2c9iA1 SER 171 HB3 -0.15 0.15 -0.01 -0.04 3.93 3.88 2c9iA1 CYS 172 H -0.02 0.67 0.25 -0.55 8.50 8.84 2c9iA1 CYS 172 HA -0.28 0.17 0.69 -0.75 4.58 4.41 2c9iA1 CYS 172 HB2 -0.62 -0.00 -0.43 -0.04 2.97 1.88 2c9iA1 CYS 172 HB3 -0.98 -0.09 -0.26 -0.04 2.97 1.59 2c9iA1 PHE 173 H -0.09 0.58 0.29 -0.55 8.34 8.56 2c9iA1 PHE 173 HA -0.07 0.26 1.12 -0.75 4.62 5.18 2c9iA1 PHE 173 HB2 -0.05 -0.03 0.22 -0.04 3.15 3.25 2c9iA1 PHE 173 HB3 -0.05 0.04 0.06 -0.04 3.06 3.07 2c9iA1 PHE 173 HD2 -0.03 0.07 0.09 -0.04 7.28 7.37 2c9iA1 PHE 173 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.31 2c9iA1 PHE 173 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2c9iA1 MET 174 H 0.04 0.73 0.37 -0.55 8.47 9.07 2c9iA1 MET 174 HA -0.06 0.27 1.11 -0.75 4.52 5.08 2c9iA1 MET 174 HB2 -0.17 -0.07 0.09 -0.04 2.15 1.96 2c9iA1 MET 174 HB3 -0.19 0.03 -0.09 -0.04 2.03 1.74 2c9iA1 MET 174 HG2 -0.22 0.01 -0.15 -0.04 2.63 2.23 2c9iA1 MET 174 HG3 -0.32 -0.00 -0.22 -0.04 2.56 1.98 2c9iA1 MET 174 HE3 -0.63 -0.00 -0.15 -0.04 2.10 1.27 2c9iA1 GLU 175 H -0.04 0.52 0.32 -0.55 8.60 8.86 2c9iA1 GLU 175 HA -0.05 0.26 1.00 -0.75 4.29 4.74 2c9iA1 GLU 175 HB2 -0.02 -0.06 0.24 -0.04 2.09 2.20 2c9iA1 GLU 175 HB3 -0.03 0.01 0.07 -0.04 1.99 1.99 2c9iA1 GLU 175 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.25 2c9iA1 GLU 175 HG3 -0.02 -0.06 -0.46 -0.04 2.34 1.76 2c9iA1 THR 176 H -0.04 0.71 0.34 -0.55 8.28 8.74 2c9iA1 THR 176 HA -0.03 0.34 1.26 -0.75 4.39 5.20 2c9iA1 THR 176 HB -0.03 -0.08 0.05 -0.04 4.32 4.23 2c9iA1 THR 176 HG23 -0.41 0.02 -0.20 -0.04 1.22 0.60 2c9iA1 THR 177 H -0.02 0.65 0.45 -0.55 8.28 8.81 2c9iA1 THR 177 HA 0.04 0.31 1.14 -0.75 4.39 5.12 2c9iA1 THR 177 HB 0.02 0.06 0.09 -0.04 4.32 4.45 2c9iA1 THR 177 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 2c9iA1 TYR 178 H 0.14 0.57 0.41 -0.55 8.29 8.86 2c9iA1 TYR 178 HA 0.27 0.33 1.16 -0.75 4.56 5.57 2c9iA1 TYR 178 HB2 -0.31 -0.13 0.14 -0.04 3.06 2.72 2c9iA1 TYR 178 HB3 0.14 0.03 -0.05 -0.04 2.98 3.06 2c9iA1 TYR 178 HD2 0.30 0.04 -0.24 -0.04 7.15 7.21 2c9iA1 TYR 178 HE2 0.10 -0.02 -0.18 -0.04 6.85 6.70 2c9iA1 LYS 179 H 0.34 0.70 0.35 -0.55 8.42 9.26 2c9iA1 LYS 179 HA 0.23 0.15 0.98 -0.75 4.32 4.92 2c9iA1 LYS 179 HB2 0.11 -0.02 -0.10 -0.04 1.87 1.81 2c9iA1 LYS 179 HB3 0.13 -0.04 0.08 -0.04 1.79 1.91 2c9iA1 LYS 179 HG2 0.10 0.17 -0.25 -0.04 1.46 1.44 2c9iA1 LYS 179 HG3 0.09 0.02 0.04 -0.04 1.46 1.57 2c9iA1 LYS 179 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 2c9iA1 LYS 179 HD3 0.05 -0.04 -0.08 -0.04 1.68 1.57 2c9iA1 LYS 179 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 2c9iA1 LYS 179 HE3 0.03 -0.07 -0.03 -0.04 2.99 2.88 2c9iA1 SER 180 H 0.25 0.21 0.14 -0.55 8.46 8.50 2c9iA1 SER 180 HA 0.18 0.12 0.85 -0.75 4.49 4.88 2c9iA1 SER 180 HB2 -0.18 -0.09 0.06 -0.04 3.95 3.71 2c9iA1 SER 180 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2c9iA1 LYS 181 H 0.08 0.67 0.29 -0.55 8.42 8.90 2c9iA1 LYS 181 HA 0.04 0.00 0.52 -0.75 4.32 4.13 2c9iA1 LYS 181 HB2 0.03 0.17 -0.02 -0.04 1.87 2.01 2c9iA1 LYS 181 HB3 0.02 -0.08 0.02 -0.04 1.79 1.70 2c9iA1 LYS 181 HG2 0.05 -0.06 -0.14 -0.04 1.46 1.27 2c9iA1 LYS 181 HG3 0.02 0.12 0.04 -0.04 1.46 1.60 2c9iA1 LYS 181 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 2c9iA1 LYS 181 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.55 2c9iA1 LYS 181 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 2c9iA1 LYS 181 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89 2c9iA1 LYS 182 H -0.01 0.18 -0.01 -0.55 8.42 8.02 2c9iA1 LYS 182 HA -0.00 0.12 0.85 -0.75 4.32 4.54 2c9iA1 LYS 182 HB2 -0.03 0.03 0.00 -0.04 1.87 1.83 2c9iA1 LYS 182 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.79 2c9iA1 LYS 182 HG2 0.00 -0.03 -0.23 -0.04 1.46 1.16 2c9iA1 LYS 182 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2c9iA1 LYS 182 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2c9iA1 LYS 182 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 2c9iA1 LYS 182 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 2c9iA1 LYS 182 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 2c9iA1 GLU 183 H -0.01 0.07 0.11 -0.55 8.60 8.23 2c9iA1 GLU 183 HA -0.01 0.07 0.43 -0.75 4.29 4.03 2c9iA1 GLU 183 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 2c9iA1 GLU 183 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.00 2c9iA1 GLU 183 HG2 -0.00 0.11 -0.08 -0.04 2.34 2.33 2c9iA1 GLU 183 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2c9iA1 VAL 184 H -0.03 0.20 0.22 -0.55 8.24 8.08 2c9iA1 VAL 184 HA -0.06 0.17 0.75 -0.75 4.13 4.23 2c9iA1 VAL 184 HB -0.20 -0.06 -0.01 -0.04 2.12 1.81 2c9iA1 VAL 184 HG13 -0.22 0.06 -0.37 -0.04 0.97 0.39 2c9iA1 VAL 184 HG23 -0.35 0.01 -0.13 -0.04 0.95 0.43 2c9iA1 LYS 185 H -0.04 0.16 0.05 -0.55 8.42 8.03 2c9iA1 LYS 185 HA 0.00 0.06 0.65 -0.75 4.32 4.28 2c9iA1 LYS 185 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 2c9iA1 LYS 185 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 2c9iA1 LYS 185 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 2c9iA1 LYS 185 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 2c9iA1 LYS 185 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2c9iA1 LYS 185 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2c9iA1 LYS 185 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2c9iA1 LYS 185 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2c9iA1 LEU 186 H 0.02 0.10 0.15 -0.55 8.37 8.10 2c9iA1 LEU 186 HA 0.06 0.09 0.34 -0.75 4.35 4.08 2c9iA1 LEU 186 HB2 0.02 -0.09 0.12 -0.04 1.64 1.65 2c9iA1 LEU 186 HB3 -0.00 0.14 -0.06 -0.04 1.64 1.68 2c9iA1 LEU 186 HG -0.02 0.08 -0.09 -0.04 1.64 1.56 2c9iA1 LEU 186 HD13 0.12 0.06 -0.21 -0.04 0.93 0.85 2c9iA1 LEU 186 HD23 -0.01 -0.05 -0.10 -0.04 0.89 0.69 2c9iA1 PRO 187 HA 0.05 0.08 0.65 -0.51 4.44 4.70 2c9iA1 PRO 187 HB2 0.18 0.18 0.04 -0.04 2.28 2.64 2c9iA1 PRO 187 HB3 0.04 0.21 0.13 -0.04 2.02 2.36 2c9iA1 PRO 187 HG2 0.05 0.01 -0.14 -0.04 2.03 1.91 2c9iA1 PRO 187 HG3 0.11 -0.02 0.00 -0.04 2.03 2.08 2c9iA1 PRO 187 HD2 -0.05 0.03 0.10 -0.04 3.68 3.72 2c9iA1 PRO 187 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 2c9iA1 GLU 188 H 0.13 0.09 0.17 -0.55 8.60 8.44 2c9iA1 GLU 188 HA 0.05 0.11 0.77 -0.75 4.29 4.47 2c9iA1 GLU 188 HB2 0.22 0.01 0.11 -0.04 2.09 2.39 2c9iA1 GLU 188 HB3 0.08 -0.04 0.17 -0.04 1.99 2.16 2c9iA1 GLU 188 HG2 0.04 0.01 0.05 -0.04 2.34 2.41 2c9iA1 GLU 188 HG3 0.08 0.01 0.03 -0.04 2.34 2.42 2c9iA1 LEU 189 H 0.01 0.03 0.18 -0.55 8.37 8.05 2c9iA1 LEU 189 HA -0.14 0.34 0.54 -0.75 4.35 4.34 2c9iA1 LEU 189 HB2 -0.09 -0.04 0.24 -0.04 1.64 1.71 2c9iA1 LEU 189 HB3 -0.07 -0.08 0.18 -0.04 1.64 1.63 2c9iA1 LEU 189 HG -0.32 0.22 0.10 -0.04 1.64 1.61 2c9iA1 LEU 189 HD13 -0.13 -0.03 0.02 -0.04 0.93 0.75 2c9iA1 LEU 189 HD23 -0.29 -0.03 -0.15 -0.04 0.89 0.38 2c9iA1 HIS 190 H -0.47 0.43 0.39 -0.55 8.41 8.21 2c9iA1 HIS 190 HA -0.25 0.02 0.56 -0.75 4.63 4.20 2c9iA1 HIS 190 HB2 -0.16 -0.02 0.04 -0.04 3.26 3.08 2c9iA1 HIS 190 HB3 -0.17 0.07 -0.07 -0.04 3.20 2.97 2c9iA1 HIS 190 HD2 -0.06 0.11 -0.08 -0.04 6.97 6.89 2c9iA1 HIS 190 HE1 0.06 -0.02 -0.09 -0.04 7.75 7.66 2c9iA1 PHE 191 H 0.20 0.53 0.34 -0.55 8.34 8.85 2c9iA1 PHE 191 HA -0.16 0.24 1.23 -0.75 4.62 5.18 2c9iA1 PHE 191 HB2 -0.15 0.06 0.03 -0.04 3.15 3.04 2c9iA1 PHE 191 HB3 -0.31 0.03 0.01 -0.04 3.06 2.74 2c9iA1 PHE 191 HD2 0.01 0.10 -0.15 -0.04 7.28 7.21 2c9iA1 PHE 191 HE2 0.04 -0.06 -0.04 -0.04 7.38 7.28 2c9iA1 PHE 191 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 2c9iA1 HIS 192 H 0.03 0.63 0.35 -0.55 8.41 8.87 2c9iA1 HIS 192 HA -0.11 0.27 0.93 -0.75 4.63 4.98 2c9iA1 HIS 192 HB2 -0.09 -0.09 0.12 -0.04 3.26 3.16 2c9iA1 HIS 192 HB3 -0.08 0.03 -0.11 -0.04 3.20 3.00 2c9iA1 HIS 192 HD2 -0.01 0.11 -0.35 -0.04 6.97 6.69 2c9iA1 HIS 192 HE1 -0.24 -0.00 -0.14 -0.04 7.75 7.32 2c9iA1 HIS 193 H 0.01 0.86 0.33 -0.55 8.41 9.06 2c9iA1 HIS 193 HA 0.04 0.16 1.12 -0.75 4.63 5.20 2c9iA1 HIS 193 HB2 0.00 -0.02 0.23 -0.04 3.26 3.43 2c9iA1 HIS 193 HB3 0.01 0.01 0.08 -0.04 3.20 3.26 2c9iA1 HIS 193 HD2 0.02 0.09 -0.11 -0.04 6.97 6.93 2c9iA1 HIS 193 HE1 -0.14 -0.05 -0.08 -0.04 7.75 7.44 2c9iA1 LEU 194 H 0.08 0.80 0.41 -0.55 8.37 9.11 2c9iA1 LEU 194 HA 0.03 0.38 1.09 -0.75 4.35 5.10 2c9iA1 LEU 194 HB2 0.04 -0.11 -0.03 -0.04 1.64 1.49 2c9iA1 LEU 194 HB3 0.02 0.04 -0.03 -0.04 1.64 1.62 2c9iA1 LEU 194 HG -0.00 -0.02 -0.17 -0.04 1.64 1.41 2c9iA1 LEU 194 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 2c9iA1 LEU 194 HD23 0.03 -0.04 -0.28 -0.04 0.89 0.56 2c9iA1 ARG 195 H 0.04 0.56 0.29 -0.55 8.46 8.81 2c9iA1 ARG 195 HA 0.09 0.05 0.50 -0.75 4.34 4.22 2c9iA1 ARG 195 HB2 0.07 0.04 0.01 -0.04 1.90 1.98 2c9iA1 ARG 195 HB3 0.08 -0.04 0.16 -0.04 1.80 1.97 2c9iA1 ARG 195 HG2 0.10 0.04 -0.20 -0.04 1.67 1.56 2c9iA1 ARG 195 HG3 0.09 0.01 0.08 -0.04 1.67 1.80 2c9iA1 ARG 195 HD2 0.08 -0.03 -0.05 -0.04 3.22 3.18 2c9iA1 ARG 195 HD3 0.07 0.01 -0.06 -0.04 3.22 3.20 2c9iA1 MET 196 H 0.10 0.23 0.01 -0.55 8.47 8.27 2c9iA1 MET 196 HA 0.06 0.32 1.01 -0.75 4.52 5.16 2c9iA1 MET 196 HB2 0.02 -0.01 -0.11 -0.04 2.15 2.01 2c9iA1 MET 196 HB3 0.04 -0.05 0.04 -0.04 2.03 2.02 2c9iA1 MET 196 HG2 0.08 -0.07 -0.32 -0.04 2.63 2.28 2c9iA1 MET 196 HG3 0.04 0.10 -0.16 -0.04 2.56 2.49 2c9iA1 MET 196 HE3 -0.52 -0.04 -0.18 -0.04 2.10 1.31 2c9iA1 GLU 197 H 0.12 0.78 0.35 -0.55 8.60 9.30 2c9iA1 GLU 197 HA 0.13 0.12 0.99 -0.75 4.29 4.78 2c9iA1 GLU 197 HB2 0.11 -0.03 -0.03 -0.04 2.09 2.10 2c9iA1 GLU 197 HB3 0.08 0.08 -0.09 -0.04 1.99 2.02 2c9iA1 GLU 197 HG2 0.10 0.09 -0.12 -0.04 2.34 2.37 2c9iA1 GLU 197 HG3 0.11 -0.09 -0.64 -0.04 2.34 1.68 2c9iA1 LYS 198 H 0.11 0.14 0.16 -0.55 8.42 8.28 2c9iA1 LYS 198 HA 0.06 0.19 0.95 -0.75 4.32 4.76 2c9iA1 LYS 198 HB2 0.06 0.01 0.07 -0.04 1.87 1.97 2c9iA1 LYS 198 HB3 0.01 0.03 -0.03 -0.04 1.79 1.76 2c9iA1 LYS 198 HG2 0.20 0.05 -0.08 -0.04 1.46 1.58 2c9iA1 LYS 198 HG3 0.19 -0.05 0.00 -0.04 1.46 1.55 2c9iA1 LYS 198 HD2 0.07 0.04 -0.09 -0.04 1.69 1.67 2c9iA1 LYS 198 HD3 0.42 -0.08 -0.12 -0.04 1.68 1.85 2c9iA1 LYS 198 HE2 0.07 0.07 -0.08 -0.04 2.99 3.00 2c9iA1 LYS 198 HE3 0.16 -0.02 -0.08 -0.04 2.99 3.01 2c9iA1 LEU 199 H -0.01 0.61 0.34 -0.55 8.37 8.78 2c9iA1 LEU 199 HA -0.02 0.19 0.77 -0.75 4.35 4.54 2c9iA1 LEU 199 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.56 2c9iA1 LEU 199 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.55 2c9iA1 LEU 199 HG 0.04 0.04 -0.10 -0.04 1.64 1.57 2c9iA1 LEU 199 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2c9iA1 LEU 199 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.63 2c9iA1 ASN 200 H -0.07 0.20 0.29 -0.55 8.53 8.41 2c9iA1 ASN 200 HA -0.10 0.21 0.84 -0.75 4.76 4.95 2c9iA1 ASN 200 HB2 -0.08 -0.09 0.07 -0.04 2.88 2.74 2c9iA1 ASN 200 HB3 -0.11 0.01 -0.05 -0.04 2.79 2.61 2c9iA1 ASN 200 HD21 -0.05 0.04 -0.10 -0.04 7.03 6.87 2c9iA1 ASN 200 HD22 -0.05 -0.07 -0.12 -0.04 7.74 7.46 2c9iA1 ILE 201 H -0.20 0.29 0.15 -0.55 8.25 7.94 2c9iA1 ILE 201 HA -0.29 0.25 1.04 -0.75 4.18 4.42 2c9iA1 ILE 201 HB -0.44 -0.00 0.06 -0.04 1.89 1.47 2c9iA1 ILE 201 HG12 -0.26 0.02 -0.04 -0.04 1.49 1.17 2c9iA1 ILE 201 HG13 -0.18 -0.13 -0.62 -0.04 1.21 0.23 2c9iA1 ILE 201 HG23 -0.84 0.07 -0.01 -0.04 0.93 0.10 2c9iA1 ILE 201 HD13 -0.08 0.01 -0.10 -0.04 0.88 0.67 2c9iA1 SER 202 H -0.28 0.75 0.34 -0.55 8.46 8.72 2c9iA1 SER 202 HA -0.21 0.11 0.63 -0.75 4.49 4.27 2c9iA1 SER 202 HB2 -0.12 -0.01 0.15 -0.04 3.95 3.93 2c9iA1 SER 202 HB3 -0.14 0.11 0.17 -0.04 3.93 4.03 2c9iA1 ASP 203 H -0.17 0.16 0.21 -0.55 8.40 8.05 2c9iA1 ASP 203 HA -0.39 0.18 0.38 -0.75 4.63 4.05 2c9iA1 ASP 203 HB2 -0.05 0.05 0.09 -0.04 2.71 2.75 2c9iA1 ASP 203 HB3 -0.13 0.06 0.14 -0.04 2.70 2.73 2c9iA1 ASP 204 H -0.08 -0.06 -0.31 -0.55 8.40 7.40 2c9iA1 ASP 204 HA 0.14 0.28 0.84 -0.75 4.63 5.14 2c9iA1 ASP 204 HB2 0.06 0.08 0.12 -0.04 2.71 2.93 2c9iA1 ASP 204 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 2c9iA1 TRP 205 H -0.14 0.43 -0.26 -0.55 7.97 7.45 2c9iA1 TRP 205 HA -0.12 0.08 0.31 -0.75 4.62 4.14 2c9iA1 TRP 205 HB2 -0.08 0.09 -0.35 -0.04 3.23 2.86 2c9iA1 TRP 205 HB3 -0.10 -0.02 0.25 -0.04 3.23 3.31 2c9iA1 TRP 205 HD1 -0.15 -0.06 0.04 -0.04 7.22 7.00 2c9iA1 TRP 205 HE1 -0.08 -0.06 -0.01 -0.04 10.20 10.01 2c9iA1 TRP 205 HE3 -0.06 0.01 -0.23 -0.04 7.59 7.27 2c9iA1 TRP 205 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 2c9iA1 TRP 205 HZ3 -0.04 0.01 -0.00 -0.04 7.13 7.05 2c9iA1 TRP 205 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.08 2c9iA1 LYS 206 H -0.01 -0.11 -0.26 -0.55 8.42 7.48 2c9iA1 LYS 206 HA 0.04 0.28 0.84 -0.75 4.32 4.73 2c9iA1 LYS 206 HB2 0.02 -0.12 -0.03 -0.04 1.87 1.69 2c9iA1 LYS 206 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2c9iA1 LYS 206 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.40 2c9iA1 LYS 206 HG3 0.06 0.19 0.05 -0.04 1.46 1.72 2c9iA1 LYS 206 HD2 0.07 0.12 -0.38 -0.04 1.69 1.46 2c9iA1 LYS 206 HD3 0.06 -0.03 -0.18 -0.04 1.68 1.49 2c9iA1 LYS 206 HE2 0.06 0.02 -0.18 -0.04 2.99 2.85 2c9iA1 LYS 206 HE3 0.05 -0.01 -0.19 -0.04 2.99 2.80 2c9iA1 THR 207 H -0.11 -0.04 0.09 -0.55 8.28 7.67 2c9iA1 THR 207 HA -0.09 0.55 1.15 -0.75 4.39 5.24 2c9iA1 THR 207 HB -0.10 -0.16 0.09 -0.04 4.32 4.11 2c9iA1 THR 207 HG23 -0.08 0.02 -0.12 -0.04 1.22 1.00 2c9iA1 VAL 208 H -0.17 0.68 0.33 -0.55 8.24 8.53 2c9iA1 VAL 208 HA -0.22 0.25 0.96 -0.75 4.13 4.36 2c9iA1 VAL 208 HB -0.47 0.00 -0.06 -0.04 2.12 1.56 2c9iA1 VAL 208 HG13 -0.86 -0.00 -0.10 -0.04 0.97 -0.03 2c9iA1 VAL 208 HG23 -0.28 0.01 -0.14 -0.04 0.95 0.49 2c9iA1 GLU 209 H -0.12 0.59 0.39 -0.55 8.60 8.91 2c9iA1 GLU 209 HA -0.06 0.31 1.10 -0.75 4.29 4.88 2c9iA1 GLU 209 HB2 -0.06 -0.00 0.10 -0.04 2.09 2.09 2c9iA1 GLU 209 HB3 -0.06 -0.20 0.27 -0.04 1.99 1.96 2c9iA1 GLU 209 HG2 -0.01 0.04 -0.20 -0.04 2.34 2.13 2c9iA1 GLU 209 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.29 2c9iA1 GLN 210 H -0.02 0.71 0.43 -0.55 8.47 9.04 2c9iA1 GLN 210 HA 0.06 0.19 1.10 -0.75 4.36 4.95 2c9iA1 GLN 210 HB2 0.05 -0.05 -0.16 -0.04 2.15 1.95 2c9iA1 GLN 210 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2c9iA1 GLN 210 HG2 0.08 0.11 -0.22 -0.04 2.40 2.33 2c9iA1 GLN 210 HG3 0.13 -0.07 -0.23 -0.04 2.39 2.18 2c9iA1 GLN 210 HE21 0.19 0.20 -0.06 -0.04 6.97 7.26 2c9iA1 GLN 210 HE22 0.10 0.04 -0.22 -0.04 7.69 7.56 2c9iA1 HIS 211 H 0.13 0.77 0.42 -0.55 8.41 9.18 2c9iA1 HIS 211 HA -0.02 0.31 1.17 -0.75 4.63 5.32 2c9iA1 HIS 211 HB2 -0.02 -0.09 0.02 -0.04 3.26 3.13 2c9iA1 HIS 211 HB3 0.00 -0.01 0.11 -0.04 3.20 3.25 2c9iA1 HIS 211 HD2 0.01 -0.02 -0.24 -0.04 6.97 6.67 2c9iA1 HIS 211 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.59 2c9iA1 GLU 212 H -0.77 0.57 0.39 -0.55 8.60 8.25 2c9iA1 GLU 212 HA -0.07 0.29 0.91 -0.75 4.29 4.67 2c9iA1 GLU 212 HB2 -0.05 -0.02 -0.25 -0.04 2.09 1.72 2c9iA1 GLU 212 HB3 -0.13 0.01 -0.06 -0.04 1.99 1.77 2c9iA1 GLU 212 HG2 -0.05 0.06 -0.36 -0.04 2.34 1.95 2c9iA1 GLU 212 HG3 -0.02 -0.06 -0.18 -0.04 2.34 2.04 2c9iA1 SER 213 H -0.01 0.43 0.32 -0.55 8.46 8.65 2c9iA1 SER 213 HA -0.04 0.42 1.05 -0.75 4.49 5.17 2c9iA1 SER 213 HB2 0.07 -0.07 0.15 -0.04 3.95 4.06 2c9iA1 SER 213 HB3 0.05 0.06 0.04 -0.04 3.93 4.04 2c9iA1 VAL 214 H -0.01 0.76 0.36 -0.55 8.24 8.80 2c9iA1 VAL 214 HA -0.02 0.28 1.11 -0.75 4.13 4.73 2c9iA1 VAL 214 HB -0.09 0.12 0.23 -0.04 2.12 2.35 2c9iA1 VAL 214 HG13 -0.31 -0.04 -0.23 -0.04 0.97 0.34 2c9iA1 VAL 214 HG23 -0.04 -0.03 -0.28 -0.04 0.95 0.55 2c9iA1 VAL 215 H -0.00 0.61 0.34 -0.55 8.24 8.64 2c9iA1 VAL 215 HA -0.06 0.17 1.00 -0.75 4.13 4.49 2c9iA1 VAL 215 HB 0.08 -0.07 0.16 -0.04 2.12 2.25 2c9iA1 VAL 215 HG13 0.02 0.01 -0.07 -0.04 0.97 0.88 2c9iA1 VAL 215 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 2c9iA1 ALA 216 H -0.24 0.83 0.31 -0.55 8.40 8.76 2c9iA1 ALA 216 HA -0.11 0.28 1.14 -0.75 4.34 4.89 2c9iA1 ALA 216 HB3 -0.92 -0.02 0.05 -0.04 1.41 0.48 2c9iA1 SER 217 H 0.07 0.58 0.38 -0.55 8.46 8.95 2c9iA1 SER 217 HA -0.08 0.02 0.65 -0.75 4.49 4.33 2c9iA1 SER 217 HB2 0.08 0.08 -0.21 -0.04 3.95 3.85 2c9iA1 SER 217 HB3 0.25 -0.05 -0.10 -0.04 3.93 3.99 2c9iA1 TYR 218 H 0.03 0.09 0.15 -0.55 8.29 8.01 2c9iA1 TYR 218 HA 0.25 0.09 0.78 -0.75 4.56 4.92 2c9iA1 TYR 218 HB2 0.10 0.03 0.09 -0.04 3.06 3.23 2c9iA1 TYR 218 HB3 0.13 -0.05 0.15 -0.04 2.98 3.18 2c9iA1 TYR 218 HD2 0.08 0.04 0.12 -0.04 7.15 7.34 2c9iA1 TYR 218 HE2 0.04 0.11 -0.07 -0.04 6.85 6.89 2c9iA1 SER 219 H 0.47 0.10 0.11 -0.55 8.46 8.60 2c9iA1 SER 219 HA 0.10 0.02 0.42 -0.75 4.49 4.28 2c9iA1 SER 219 HB2 0.29 0.03 0.11 -0.04 3.95 4.33 2c9iA1 SER 219 HB3 0.18 0.05 0.08 -0.04 3.93 4.20 2c9iA1 GLN 220 H 0.03 0.08 0.16 -0.55 8.47 8.19 2c9iA1 GLN 220 HA 0.06 0.15 0.51 -0.75 4.36 4.32 2c9iA1 GLN 220 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 2c9iA1 GLN 220 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2c9iA1 GLN 220 HG2 -0.03 -0.05 0.08 -0.04 2.40 2.37 2c9iA1 GLN 220 HG3 -0.01 0.02 -0.14 -0.04 2.39 2.22 2c9iA1 GLN 220 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 2c9iA1 GLN 220 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.55 2c9iA1 VAL 221 H 0.02 -0.04 -0.15 -0.55 8.24 7.53 2c9iA1 VAL 221 HA 0.01 0.15 0.57 -0.75 4.13 4.11 2c9iA1 VAL 221 HB 0.00 -0.01 0.04 -0.04 2.12 2.12 2c9iA1 VAL 221 HG13 -0.00 -0.03 0.04 -0.04 0.97 0.94 2c9iA1 VAL 221 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 2c9iA1 PRO 222 HA 0.02 0.06 0.36 -0.51 4.44 4.38 2c9iA1 PRO 222 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.18 2c9iA1 PRO 222 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 2c9iA1 PRO 222 HG2 0.01 0.00 0.07 -0.04 2.03 2.08 2c9iA1 PRO 222 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 2c9iA1 PRO 222 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2c9iA1 PRO 222 HD3 0.01 0.21 0.30 -0.04 3.65 4.13 2c9iA1 SER 223 H 0.01 0.17 0.19 -0.55 8.46 8.29 2c9iA1 SER 223 HA 0.03 0.18 0.91 -0.75 4.49 4.86 2c9iA1 SER 223 HB2 0.05 0.24 0.07 -0.04 3.95 4.27 2c9iA1 SER 223 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 2c9iA1 LYS 224 H 0.02 0.18 0.19 -0.55 8.42 8.25 2c9iA1 LYS 224 HA -0.01 0.21 0.74 -0.75 4.32 4.51 2c9iA1 LYS 224 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2c9iA1 LYS 224 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 2c9iA1 LYS 224 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 2c9iA1 LYS 224 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2c9iA1 LYS 224 HD2 0.00 -0.00 0.03 -0.04 1.69 1.67 2c9iA1 LYS 224 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 2c9iA1 LYS 224 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2c9iA1 LYS 224 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2c9iA1 LEU 225 H -0.01 -0.01 0.03 -0.55 8.37 7.84 2c9iA1 LEU 225 HA -0.08 0.26 0.74 -0.75 4.35 4.51 2c9iA1 LEU 225 HB2 0.03 -0.06 0.10 -0.04 1.64 1.67 2c9iA1 LEU 225 HB3 -0.32 0.05 0.09 -0.04 1.64 1.42 2c9iA1 LEU 225 HG -0.03 0.04 0.05 -0.04 1.64 1.65 2c9iA1 LEU 225 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 2c9iA1 LEU 225 HD23 0.09 0.00 0.00 -0.04 0.89 0.95 2c9iA1 GLY 226 H -0.07 0.08 -0.38 -0.55 8.43 7.51 2c9iA1 GLY 226 HA2 -0.06 0.06 0.21 -0.51 4.01 3.70 2c9iA1 GLY 226 HA3 -0.12 0.12 0.42 -0.51 4.01 3.92 2c9iA1 HIS 227 H -0.05 -0.13 -0.17 -0.55 8.41 7.52 2c9iA1 HIS 227 HA -0.06 0.15 0.66 -0.75 4.63 4.63 2c9iA1 HIS 227 HB2 -0.02 -0.12 0.04 -0.04 3.26 3.12 2c9iA1 HIS 227 HB3 -0.04 0.16 -0.02 -0.04 3.20 3.26 2c9iA1 HIS 227 HD2 -0.03 0.02 -0.00 -0.04 6.97 6.91 2c9iA1 HIS 227 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2c9iA1 ASN 228 H -0.05 0.11 0.07 -0.55 8.53 8.12 2c9iA1 ASN 228 HA -0.19 0.16 0.36 -0.75 4.76 4.33 2c9iA1 ASN 228 HB2 -0.48 0.01 0.12 -0.04 2.88 2.49 2c9iA1 ASN 228 HB3 -1.54 0.03 0.10 -0.04 2.79 1.34 2c9iA1 ASN 228 HD21 -0.11 0.02 0.03 -0.04 7.03 6.93 2c9iA1 ASN 228 HD22 -0.27 -0.00 0.06 -0.04 7.74 7.49