============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 20 0.840 9.281 -3.973 7.720 -99.200 -91.000 TYR 25 0.840 16.701 5.882 15.776 -99.200 -91.000 PHE 28 1.000 22.709 4.454 9.913 -99.200 -91.000 TYR 30 0.840 29.699 8.159 13.102 -99.200 -91.000 PHE 38 1.000 10.422 8.598 -0.807 -99.200 -91.000 TYR 39 0.840 6.850 4.993 5.948 -99.200 -91.000 HIS 41 0.900 1.922 4.166 8.052 -99.200 -91.000 TYR 49 0.840 7.978 6.027 24.218 -99.200 -91.000 PHE 50 1.000 7.863 10.783 25.195 -99.200 -91.000 TYR 61 0.840 -14.884 8.736 13.298 -99.200 -91.000 TYR 73 0.840 12.180 5.146 19.582 -99.200 -91.000 TYR 80 0.840 -7.401 8.979 8.758 -99.200 -91.000 HIS 81 0.900 0.360 8.520 8.759 -99.200 -91.000 PHE 88 1.000 8.815 12.574 3.151 -99.200 -91.000 PHE 103 1.000 12.233 17.461 13.782 -99.200 -91.000 TRP 160 1.040 12.525 14.926 9.702 -99.200 -91.000 TRP6 160 1.020 11.803 14.671 7.464 -99.200 -91.000 HIS 161 0.900 8.280 9.406 12.008 -99.200 -91.000 HIS 167 0.900 -4.406 10.302 -3.250 -99.200 -91.000 PHE 188 1.000 -1.686 24.391 -1.527 -99.200 -91.000 PHE 204 1.000 14.291 14.581 2.003 -99.200 -91.000 HIS 209 0.900 25.353 18.544 -1.776 -99.200 -91.000 PHE 212 1.000 18.988 9.215 -0.152 -99.200 -91.000 PHE 229 1.000 3.193 -7.114 13.959 -99.200 -91.000 TYR 233 0.840 6.560 -0.575 16.970 -99.200 -91.000 TRP 238 1.040 3.984 0.080 20.889 -99.200 -91.000 TRP6 238 1.020 5.804 1.286 21.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c7iA1 MET 1 HA -0.03 -0.10 0.25 -0.75 4.52 3.89 2c7iA1 MET 1 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.16 2c7iA1 MET 1 HB3 -0.05 0.13 0.10 -0.04 2.03 2.17 2c7iA1 MET 1 HG2 -0.06 0.09 -0.18 -0.04 2.63 2.44 2c7iA1 MET 1 HG3 -0.04 -0.05 0.07 -0.04 2.56 2.50 2c7iA1 MET 1 HE3 -0.02 0.01 0.04 -0.04 2.10 2.09 2c7iA1 GLU 2 H -0.05 0.10 0.16 -0.55 8.60 8.27 2c7iA1 GLU 2 HA -0.09 0.19 0.90 -0.75 4.29 4.54 2c7iA1 GLU 2 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 2c7iA1 GLU 2 HB3 -0.03 -0.06 0.16 -0.04 1.99 2.02 2c7iA1 GLU 2 HG2 -0.00 -0.02 -0.17 -0.04 2.34 2.11 2c7iA1 GLU 2 HG3 -0.01 0.16 0.15 -0.04 2.34 2.60 2c7iA1 GLY 3 H -0.17 0.56 0.08 -0.55 8.43 8.35 2c7iA1 GLY 3 HA2 -0.02 0.22 0.93 -0.51 4.01 4.64 2c7iA1 GLY 3 HA3 -0.32 -0.02 0.20 -0.51 4.01 3.37 2c7iA1 ARG 4 H 0.23 0.82 0.29 -0.55 8.46 9.24 2c7iA1 ARG 4 HA 0.13 0.25 0.86 -0.75 4.34 4.83 2c7iA1 ARG 4 HB2 0.14 -0.02 0.11 -0.04 1.90 2.08 2c7iA1 ARG 4 HB3 0.09 -0.05 -0.06 -0.04 1.80 1.73 2c7iA1 ARG 4 HG2 0.06 0.03 -0.08 -0.04 1.67 1.64 2c7iA1 ARG 4 HG3 0.09 0.01 -0.15 -0.04 1.67 1.58 2c7iA1 ARG 4 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.16 2c7iA1 ARG 4 HD3 0.10 0.07 -0.06 -0.04 3.22 3.28 2c7iA1 LEU 5 H 0.15 0.84 0.15 -0.55 8.37 8.96 2c7iA1 LEU 5 HA 0.04 0.28 0.95 -0.75 4.35 4.87 2c7iA1 LEU 5 HB2 0.16 -0.01 -0.18 -0.04 1.64 1.57 2c7iA1 LEU 5 HB3 0.12 -0.05 -0.35 -0.04 1.64 1.32 2c7iA1 LEU 5 HG 0.09 -0.08 -0.24 -0.04 1.64 1.37 2c7iA1 LEU 5 HD13 0.18 0.05 -0.07 -0.04 0.93 1.05 2c7iA1 LEU 5 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.80 2c7iA1 LEU 6 H 0.01 0.63 0.22 -0.55 8.37 8.69 2c7iA1 LEU 6 HA 0.02 0.32 0.94 -0.75 4.35 4.87 2c7iA1 LEU 6 HB2 -0.02 -0.04 0.16 -0.04 1.64 1.70 2c7iA1 LEU 6 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.49 2c7iA1 LEU 6 HG 0.03 0.07 -0.22 -0.04 1.64 1.47 2c7iA1 LEU 6 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2c7iA1 LEU 6 HD23 0.02 -0.01 -0.45 -0.04 0.89 0.40 2c7iA1 LEU 7 H 0.02 0.26 0.15 -0.55 8.37 8.26 2c7iA1 LEU 7 HA 0.10 0.17 0.80 -0.75 4.35 4.67 2c7iA1 LEU 7 HB2 0.01 0.00 0.22 -0.04 1.64 1.83 2c7iA1 LEU 7 HB3 0.02 -0.01 0.18 -0.04 1.64 1.79 2c7iA1 LEU 7 HG 0.04 0.03 -0.07 -0.04 1.64 1.61 2c7iA1 LEU 7 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2c7iA1 LEU 7 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 2c7iA1 LEU 8 H -0.01 0.36 -0.27 -0.55 8.37 7.91 2c7iA1 LEU 8 HA -0.10 0.09 0.50 -0.75 4.35 4.09 2c7iA1 LEU 8 HB2 -0.17 -0.06 -0.08 -0.04 1.64 1.30 2c7iA1 LEU 8 HB3 -0.18 0.03 0.05 -0.04 1.64 1.50 2c7iA1 LEU 8 HG -0.55 0.01 -0.31 -0.04 1.64 0.74 2c7iA1 LEU 8 HD13 -0.48 -0.01 -0.06 -0.04 0.93 0.34 2c7iA1 LEU 8 HD23 -0.67 -0.02 -0.08 -0.04 0.89 0.08 2c7iA1 GLU 9 H -0.04 0.28 0.25 -0.55 8.60 8.54 2c7iA1 GLU 9 HA 0.03 0.14 0.86 -0.75 4.29 4.56 2c7iA1 GLU 9 HB2 0.10 0.04 0.10 -0.04 2.09 2.28 2c7iA1 GLU 9 HB3 0.12 0.06 -0.03 -0.04 1.99 2.10 2c7iA1 GLU 9 HG2 0.02 0.10 0.02 -0.04 2.34 2.45 2c7iA1 GLU 9 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2c7iA1 THR 10 H 0.11 0.21 -0.04 -0.55 8.28 8.00 2c7iA1 THR 10 HA 0.04 0.20 0.69 -0.75 4.39 4.57 2c7iA1 THR 10 HB 0.02 -0.04 0.11 -0.04 4.32 4.36 2c7iA1 THR 10 HG23 0.09 0.02 -0.18 -0.04 1.22 1.12 2c7iA1 PRO 11 HA 0.16 0.14 0.48 -0.51 4.44 4.71 2c7iA1 PRO 11 HB2 0.05 0.01 -0.13 -0.04 2.28 2.18 2c7iA1 PRO 11 HB3 0.06 0.10 -0.17 -0.04 2.02 1.96 2c7iA1 PRO 11 HG2 0.04 0.05 0.01 -0.04 2.03 2.08 2c7iA1 PRO 11 HG3 0.04 0.07 -0.02 -0.04 2.03 2.08 2c7iA1 PRO 11 HD2 0.04 0.18 0.01 -0.04 3.68 3.87 2c7iA1 PRO 11 HD3 0.06 0.07 -0.34 -0.04 3.65 3.40 2c7iA1 GLY 12 H 0.04 0.13 -0.30 -0.55 8.43 7.76 2c7iA1 GLY 12 HA2 0.04 0.11 0.46 -0.51 4.01 4.11 2c7iA1 GLY 12 HA3 0.03 0.05 0.26 -0.51 4.01 3.84 2c7iA1 ASN 13 H 0.04 0.49 -0.63 -0.55 8.53 7.89 2c7iA1 ASN 13 HA 0.03 0.16 0.71 -0.75 4.76 4.90 2c7iA1 ASN 13 HB2 -0.04 0.08 -0.23 -0.04 2.88 2.65 2c7iA1 ASN 13 HB3 -0.07 -0.03 0.12 -0.04 2.79 2.78 2c7iA1 ASN 13 HD21 -0.59 0.05 -0.04 -0.04 7.03 6.42 2c7iA1 ASN 13 HD22 -0.30 0.03 -0.03 -0.04 7.74 7.41 2c7iA1 THR 14 H 0.02 0.28 -0.03 -0.55 8.28 8.00 2c7iA1 THR 14 HA -0.14 0.06 0.26 -0.75 4.39 3.82 2c7iA1 THR 14 HB -0.04 0.02 -0.09 -0.04 4.32 4.17 2c7iA1 THR 14 HG23 -0.39 0.01 -0.30 -0.04 1.22 0.49 2c7iA1 ARG 15 H 0.07 0.13 -0.24 -0.55 8.46 7.87 2c7iA1 ARG 15 HA 0.12 0.10 0.33 -0.75 4.34 4.14 2c7iA1 ARG 15 HB2 0.39 -0.05 -0.03 -0.04 1.90 2.16 2c7iA1 ARG 15 HB3 0.33 0.11 -0.11 -0.04 1.80 2.09 2c7iA1 ARG 15 HG2 0.22 0.03 0.09 -0.04 1.67 1.97 2c7iA1 ARG 15 HG3 0.13 -0.15 -0.01 -0.04 1.67 1.59 2c7iA1 ARG 15 HD2 0.15 -0.10 0.03 -0.04 3.22 3.26 2c7iA1 ARG 15 HD3 0.13 0.21 0.12 -0.04 3.22 3.65 2c7iA1 MET 16 H -0.03 0.18 -0.34 -0.55 8.47 7.73 2c7iA1 MET 16 HA -0.20 0.07 0.56 -0.75 4.52 4.20 2c7iA1 MET 16 HB2 -0.82 0.00 0.03 -0.04 2.15 1.32 2c7iA1 MET 16 HB3 -0.24 0.14 0.06 -0.04 2.03 1.96 2c7iA1 MET 16 HG2 -0.31 0.02 -0.08 -0.04 2.63 2.22 2c7iA1 MET 16 HG3 -0.47 -0.04 -0.23 -0.04 2.56 1.77 2c7iA1 MET 16 HE3 -0.91 -0.02 -0.20 -0.04 2.10 0.92 2c7iA1 SER 17 H -0.04 0.48 -0.10 -0.55 8.46 8.25 2c7iA1 SER 17 HA 0.14 0.00 0.44 -0.75 4.49 4.33 2c7iA1 SER 17 HB2 0.15 0.09 0.04 -0.04 3.95 4.19 2c7iA1 SER 17 HB3 0.03 0.14 0.04 -0.04 3.93 4.10 2c7iA1 LEU 18 H -0.15 0.56 -0.20 -0.55 8.37 8.03 2c7iA1 LEU 18 HA -0.14 0.02 0.47 -0.75 4.35 3.94 2c7iA1 LEU 18 HB2 -0.31 0.14 0.01 -0.04 1.64 1.44 2c7iA1 LEU 18 HB3 -0.06 -0.08 -0.03 -0.04 1.64 1.43 2c7iA1 LEU 18 HG -0.11 0.26 -0.05 -0.04 1.64 1.70 2c7iA1 LEU 18 HD13 0.15 -0.01 -0.31 -0.04 0.93 0.72 2c7iA1 LEU 18 HD23 0.04 -0.03 -0.15 -0.04 0.89 0.71 2c7iA1 ALA 19 H -0.57 0.41 -0.20 -0.55 8.40 7.49 2c7iA1 ALA 19 HA -0.76 0.02 0.52 -0.75 4.34 3.37 2c7iA1 ALA 19 HB3 -0.31 0.07 0.12 -0.04 1.41 1.25 2c7iA1 TYR 20 H -0.29 0.61 -0.21 -0.55 8.29 7.85 2c7iA1 TYR 20 HA -0.11 -0.02 0.44 -0.75 4.56 4.11 2c7iA1 TYR 20 HB2 -0.20 0.25 0.11 -0.04 3.06 3.17 2c7iA1 TYR 20 HB3 -0.16 -0.04 -0.11 -0.04 2.98 2.63 2c7iA1 TYR 20 HD2 -0.11 -0.03 -0.08 -0.04 7.15 6.89 2c7iA1 TYR 20 HE2 -0.08 -0.04 -0.11 -0.04 6.85 6.57 2c7iA1 ASP 21 H -0.11 0.37 -0.30 -0.55 8.40 7.81 2c7iA1 ASP 21 HA -0.06 0.03 0.35 -0.75 4.63 4.19 2c7iA1 ASP 21 HB2 -0.14 0.11 0.11 -0.04 2.71 2.75 2c7iA1 ASP 21 HB3 -0.10 -0.03 -0.16 -0.04 2.70 2.38 2c7iA1 GLU 22 H -0.08 0.55 -0.09 -0.55 8.60 8.43 2c7iA1 GLU 22 HA 0.05 0.01 0.41 -0.75 4.29 4.02 2c7iA1 GLU 22 HB2 0.09 -0.02 0.09 -0.04 2.09 2.21 2c7iA1 GLU 22 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 2c7iA1 GLU 22 HG2 -0.12 -0.02 -0.20 -0.04 2.34 1.95 2c7iA1 GLU 22 HG3 -0.33 -0.03 0.02 -0.04 2.34 1.95 2c7iA1 ALA 23 H -0.04 0.67 -0.25 -0.55 8.40 8.24 2c7iA1 ALA 23 HA -0.02 0.01 0.33 -0.75 4.34 3.91 2c7iA1 ALA 23 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 2c7iA1 ILE 24 H 0.05 0.70 -0.10 -0.55 8.25 8.35 2c7iA1 ILE 24 HA 0.09 -0.04 0.42 -0.75 4.18 3.90 2c7iA1 ILE 24 HB 0.05 0.12 0.11 -0.04 1.89 2.13 2c7iA1 ILE 24 HG12 0.05 -0.09 -0.02 -0.04 1.49 1.40 2c7iA1 ILE 24 HG13 0.07 -0.05 0.00 -0.04 1.21 1.19 2c7iA1 ILE 24 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 2c7iA1 ILE 24 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 2c7iA1 TYR 25 H 0.16 0.51 -0.30 -0.55 8.29 8.11 2c7iA1 TYR 25 HA 0.01 0.05 0.34 -0.75 4.56 4.21 2c7iA1 TYR 25 HB2 0.00 -0.02 0.00 -0.04 3.06 3.00 2c7iA1 TYR 25 HB3 -0.04 0.10 0.10 -0.04 2.98 3.10 2c7iA1 TYR 25 HD2 -0.09 0.02 -0.13 -0.04 7.15 6.90 2c7iA1 TYR 25 HE2 0.13 -0.01 -0.34 -0.04 6.85 6.60 2c7iA1 ARG 26 H -0.02 0.39 -0.27 -0.55 8.46 8.02 2c7iA1 ARG 26 HA -0.34 0.00 0.39 -0.75 4.34 3.64 2c7iA1 ARG 26 HB2 -0.09 0.08 0.11 -0.04 1.90 1.96 2c7iA1 ARG 26 HB3 -0.12 0.00 -0.02 -0.04 1.80 1.61 2c7iA1 ARG 26 HG2 -0.36 0.00 -0.07 -0.04 1.67 1.20 2c7iA1 ARG 26 HG3 -0.19 0.15 0.03 -0.04 1.67 1.62 2c7iA1 ARG 26 HD2 -0.22 0.00 -0.05 -0.04 3.22 2.91 2c7iA1 ARG 26 HD3 -0.17 -0.04 -0.08 -0.04 3.22 2.88 2c7iA1 SER 27 H 0.02 0.45 -0.14 -0.55 8.46 8.23 2c7iA1 SER 27 HA -0.01 0.19 0.82 -0.75 4.49 4.73 2c7iA1 SER 27 HB2 -0.00 -0.08 0.03 -0.04 3.95 3.86 2c7iA1 SER 27 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.85 2c7iA1 PHE 28 H 0.17 0.14 -0.53 -0.55 8.34 7.57 2c7iA1 PHE 28 HA 0.01 -0.07 0.36 -0.75 4.62 4.17 2c7iA1 PHE 28 HB2 0.05 0.20 0.07 -0.04 3.15 3.43 2c7iA1 PHE 28 HB3 0.02 0.06 -0.08 -0.04 3.06 3.02 2c7iA1 PHE 28 HD2 0.06 -0.02 -0.31 -0.04 7.28 6.98 2c7iA1 PHE 28 HE2 0.04 0.11 -0.18 -0.04 7.38 7.31 2c7iA1 PHE 28 HZ 0.01 0.09 -0.33 -0.04 7.32 7.06 2c7iA1 GLN 29 H -0.52 0.10 0.15 -0.55 8.47 7.66 2c7iA1 GLN 29 HA 0.03 0.19 0.87 -0.75 4.36 4.69 2c7iA1 GLN 29 HB2 -0.15 -0.06 0.08 -0.04 2.15 1.97 2c7iA1 GLN 29 HB3 -0.03 0.03 0.03 -0.04 2.02 2.01 2c7iA1 GLN 29 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.32 2c7iA1 GLN 29 HG3 -0.07 0.18 -0.21 -0.04 2.39 2.25 2c7iA1 GLN 29 HE21 -0.04 -0.07 -0.00 -0.04 6.97 6.82 2c7iA1 GLN 29 HE22 -0.06 0.08 0.00 -0.04 7.69 7.68 2c7iA1 TYR 30 H 0.21 0.14 0.10 -0.55 8.29 8.19 2c7iA1 TYR 30 HA 0.20 0.05 0.47 -0.75 4.56 4.52 2c7iA1 TYR 30 HB2 0.08 0.01 0.25 -0.04 3.06 3.37 2c7iA1 TYR 30 HB3 0.03 -0.02 0.17 -0.04 2.98 3.12 2c7iA1 TYR 30 HD2 0.07 0.06 0.08 -0.04 7.15 7.32 2c7iA1 TYR 30 HE2 0.04 -0.03 -0.14 -0.04 6.85 6.68 2c7iA1 GLY 31 H -0.27 0.09 0.24 -0.55 8.43 7.94 2c7iA1 GLY 31 HA2 -0.29 -0.02 0.40 -0.51 4.01 3.59 2c7iA1 GLY 31 HA3 -0.18 0.13 0.80 -0.51 4.01 4.26 2c7iA1 ASP 32 H -0.39 0.61 -0.03 -0.55 8.40 8.04 2c7iA1 ASP 32 HA -0.21 -0.01 0.43 -0.75 4.63 4.09 2c7iA1 ASP 32 HB2 -1.87 -0.02 0.04 -0.04 2.71 0.82 2c7iA1 ASP 32 HB3 -0.48 0.03 0.09 -0.04 2.70 2.30 2c7iA1 LYS 33 H -0.05 -0.00 0.17 -0.55 8.42 7.99 2c7iA1 LYS 33 HA 0.04 0.18 0.61 -0.75 4.32 4.39 2c7iA1 LYS 33 HB2 0.05 -0.14 0.10 -0.04 1.87 1.84 2c7iA1 LYS 33 HB3 0.05 0.10 0.10 -0.04 1.79 2.00 2c7iA1 LYS 33 HG2 -0.01 0.14 0.11 -0.04 1.46 1.66 2c7iA1 LYS 33 HG3 -0.02 -0.10 0.10 -0.04 1.46 1.41 2c7iA1 LYS 33 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 2c7iA1 LYS 33 HD3 0.01 0.05 -0.21 -0.04 1.68 1.49 2c7iA1 LYS 33 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2c7iA1 LYS 33 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 2c7iA1 PRO 34 HA 0.21 0.21 0.72 -0.51 4.44 5.07 2c7iA1 PRO 34 HB2 0.20 0.00 -0.05 -0.04 2.28 2.38 2c7iA1 PRO 34 HB3 0.10 -0.02 0.15 -0.04 2.02 2.21 2c7iA1 PRO 34 HG2 -0.12 -0.08 -0.03 -0.04 2.03 1.77 2c7iA1 PRO 34 HG3 -0.03 0.09 -0.01 -0.04 2.03 2.04 2c7iA1 PRO 34 HD2 0.00 0.34 0.34 -0.04 3.68 4.32 2c7iA1 PRO 34 HD3 0.05 0.16 0.23 -0.04 3.65 4.05 2c7iA1 ILE 35 H 0.15 0.59 0.38 -0.55 8.25 8.82 2c7iA1 ILE 35 HA 0.21 0.24 0.99 -0.75 4.18 4.87 2c7iA1 ILE 35 HB 0.09 -0.10 0.23 -0.04 1.89 2.08 2c7iA1 ILE 35 HG12 0.17 -0.03 -0.10 -0.04 1.49 1.48 2c7iA1 ILE 35 HG13 0.31 0.19 -0.19 -0.04 1.21 1.47 2c7iA1 ILE 35 HG23 0.05 -0.03 -0.18 -0.04 0.93 0.74 2c7iA1 ILE 35 HD13 0.25 -0.03 -0.04 -0.04 0.88 1.02 2c7iA1 LEU 36 H 0.04 0.64 0.33 -0.55 8.37 8.84 2c7iA1 LEU 36 HA -0.21 0.34 1.01 -0.75 4.35 4.74 2c7iA1 LEU 36 HB2 -0.95 0.02 0.01 -0.04 1.64 0.68 2c7iA1 LEU 36 HB3 -0.80 -0.05 0.17 -0.04 1.64 0.92 2c7iA1 LEU 36 HG -0.78 -0.06 -0.24 -0.04 1.64 0.51 2c7iA1 LEU 36 HD13 -0.71 0.03 -0.07 -0.04 0.93 0.14 2c7iA1 LEU 36 HD23 -0.57 -0.01 -0.09 -0.04 0.89 0.18 2c7iA1 ARG 37 H -0.15 0.66 0.33 -0.55 8.46 8.74 2c7iA1 ARG 37 HA -0.05 0.24 1.10 -0.75 4.34 4.88 2c7iA1 ARG 37 HB2 -0.05 -0.04 -0.02 -0.04 1.90 1.74 2c7iA1 ARG 37 HB3 -0.02 -0.09 0.09 -0.04 1.80 1.74 2c7iA1 ARG 37 HG2 0.03 0.16 -0.12 -0.04 1.67 1.69 2c7iA1 ARG 37 HG3 -0.09 -0.10 0.02 -0.04 1.67 1.46 2c7iA1 ARG 37 HD2 -0.22 -0.06 -0.13 -0.04 3.22 2.76 2c7iA1 ARG 37 HD3 -0.46 -0.07 -0.15 -0.04 3.22 2.50 2c7iA1 PHE 38 H 0.16 0.52 0.35 -0.55 8.34 8.82 2c7iA1 PHE 38 HA 0.08 0.32 1.06 -0.75 4.62 5.32 2c7iA1 PHE 38 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.13 2c7iA1 PHE 38 HB3 -0.05 -0.03 -0.00 -0.04 3.06 2.94 2c7iA1 PHE 38 HD2 -0.12 0.04 -0.08 -0.04 7.28 7.08 2c7iA1 PHE 38 HE2 -0.46 -0.01 -0.11 -0.04 7.38 6.75 2c7iA1 PHE 38 HZ -0.39 -0.01 -0.25 -0.04 7.32 6.63 2c7iA1 TYR 39 H -0.10 0.75 0.30 -0.55 8.29 8.69 2c7iA1 TYR 39 HA -0.01 0.04 0.46 -0.75 4.56 4.30 2c7iA1 TYR 39 HB2 -0.06 -0.07 0.03 -0.04 3.06 2.92 2c7iA1 TYR 39 HB3 -0.03 0.40 -0.10 -0.04 2.98 3.21 2c7iA1 TYR 39 HD2 -0.15 -0.07 -0.54 -0.04 7.15 6.36 2c7iA1 TYR 39 HE2 -0.02 -0.02 -0.28 -0.04 6.85 6.50 2c7iA1 ARG 40 H 0.03 0.15 0.15 -0.55 8.46 8.23 2c7iA1 ARG 40 HA -0.33 0.17 0.75 -0.75 4.34 4.18 2c7iA1 ARG 40 HB2 -0.03 -0.10 0.05 -0.04 1.90 1.78 2c7iA1 ARG 40 HB3 -0.09 0.11 0.08 -0.04 1.80 1.86 2c7iA1 ARG 40 HG2 -0.15 0.38 0.27 -0.04 1.67 2.13 2c7iA1 ARG 40 HG3 -0.08 -0.14 -0.20 -0.04 1.67 1.21 2c7iA1 ARG 40 HD2 -0.08 0.25 0.14 -0.04 3.22 3.49 2c7iA1 ARG 40 HD3 -0.07 -0.10 -0.05 -0.04 3.22 2.95 2c7iA1 HIS 41 H -0.23 0.22 0.07 -0.55 8.41 7.93 2c7iA1 HIS 41 HA 0.06 0.09 0.78 -0.75 4.63 4.81 2c7iA1 HIS 41 HB2 0.12 -0.01 -0.03 -0.04 3.26 3.31 2c7iA1 HIS 41 HB3 0.08 0.09 0.14 -0.04 3.20 3.47 2c7iA1 HIS 41 HD2 0.16 0.04 -0.19 -0.04 6.97 6.94 2c7iA1 HIS 41 HE1 0.35 0.03 -0.18 -0.04 7.75 7.90 2c7iA1 ASP 42 H 0.12 0.52 0.20 -0.55 8.40 8.68 2c7iA1 ASP 42 HA 0.03 -0.05 0.70 -0.75 4.63 4.56 2c7iA1 ASP 42 HB2 0.05 -0.02 -0.01 -0.04 2.71 2.69 2c7iA1 ASP 42 HB3 0.05 0.13 0.02 -0.04 2.70 2.86 2c7iA1 ARG 43 H 0.04 0.05 0.19 -0.55 8.46 8.19 2c7iA1 ARG 43 HA -0.15 0.15 0.43 -0.75 4.34 4.01 2c7iA1 ARG 43 HB2 0.08 0.08 0.28 -0.04 1.90 2.30 2c7iA1 ARG 43 HB3 0.18 0.03 0.02 -0.04 1.80 2.00 2c7iA1 ARG 43 HG2 0.28 -0.04 0.10 -0.04 1.67 1.97 2c7iA1 ARG 43 HG3 0.10 -0.15 0.20 -0.04 1.67 1.78 2c7iA1 ARG 43 HD2 0.08 0.01 0.10 -0.04 3.22 3.36 2c7iA1 ARG 43 HD3 0.13 0.21 0.01 -0.04 3.22 3.53 2c7iA1 SER 44 H -0.32 0.51 0.21 -0.55 8.46 8.31 2c7iA1 SER 44 HA 0.03 0.15 1.18 -0.75 4.49 5.09 2c7iA1 SER 44 HB2 -0.02 -0.11 -17.35 -0.04 3.95 -13.58 2c7iA1 SER 44 HB3 -0.05 0.00 -1.15 -0.04 3.93 2.69 2c7iA1 VAL 45 H 0.05 0.79 0.37 -0.55 8.24 8.89 2c7iA1 VAL 45 HA 0.03 0.27 0.93 -0.75 4.13 4.61 2c7iA1 VAL 45 HB 0.06 -0.04 0.07 -0.04 2.12 2.17 2c7iA1 VAL 45 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.66 2c7iA1 VAL 45 HG23 0.20 -0.01 -0.16 -0.04 0.95 0.93 2c7iA1 ILE 46 H -0.12 0.64 0.23 -0.55 8.25 8.45 2c7iA1 ILE 46 HA -0.03 0.34 0.98 -0.75 4.18 4.72 2c7iA1 ILE 46 HB -0.16 -0.02 0.06 -0.04 1.89 1.74 2c7iA1 ILE 46 HG12 -0.10 0.01 -0.20 -0.04 1.49 1.16 2c7iA1 ILE 46 HG13 -0.21 -0.08 -0.34 -0.04 1.21 0.54 2c7iA1 ILE 46 HG23 0.05 0.01 -0.23 -0.04 0.93 0.71 2c7iA1 ILE 46 HD13 -0.19 -0.01 -0.14 -0.04 0.88 0.50 2c7iA1 ILE 47 H -0.03 0.59 0.27 -0.55 8.25 8.54 2c7iA1 ILE 47 HA -0.01 0.08 0.83 -0.75 4.18 4.32 2c7iA1 ILE 47 HB -0.06 -0.01 -0.03 -0.04 1.89 1.75 2c7iA1 ILE 47 HG12 -0.08 0.01 -0.07 -0.04 1.49 1.31 2c7iA1 ILE 47 HG13 -0.13 0.01 -0.04 -0.04 1.21 1.00 2c7iA1 ILE 47 HG23 -0.03 -0.04 -0.15 -0.04 0.93 0.67 2c7iA1 ILE 47 HD13 -0.16 0.04 -0.10 -0.04 0.88 0.63 2c7iA1 GLY 48 H 0.00 0.03 -0.08 -0.55 8.43 7.84 2c7iA1 GLY 48 HA2 0.06 0.16 0.29 -0.51 4.01 4.01 2c7iA1 GLY 48 HA3 0.07 0.21 0.20 -0.51 4.01 3.98 2c7iA1 TYR 49 H 0.08 0.66 0.15 -0.55 8.29 8.63 2c7iA1 TYR 49 HA -0.36 0.15 0.40 -0.75 4.56 3.99 2c7iA1 TYR 49 HB2 -0.29 0.23 -0.16 -0.04 3.06 2.80 2c7iA1 TYR 49 HB3 -0.74 -0.21 -0.11 -0.04 2.98 1.87 2c7iA1 TYR 49 HD2 -1.22 -0.01 -0.12 -0.04 7.15 5.76 2c7iA1 TYR 49 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 2c7iA1 PHE 50 H 0.14 0.01 -0.27 -0.55 8.34 7.67 2c7iA1 PHE 50 HA -0.16 0.21 0.63 -0.75 4.62 4.54 2c7iA1 PHE 50 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.07 2c7iA1 PHE 50 HB3 -0.00 -0.00 0.12 -0.04 3.06 3.14 2c7iA1 PHE 50 HD2 0.09 -0.02 0.02 -0.04 7.28 7.33 2c7iA1 PHE 50 HE2 0.07 -0.03 0.02 -0.04 7.38 7.39 2c7iA1 PHE 50 HZ -0.05 0.01 0.01 -0.04 7.32 7.25 2c7iA1 GLN 51 H -0.09 0.49 -0.46 -0.55 8.47 7.86 2c7iA1 GLN 51 HA -0.00 0.06 0.50 -0.75 4.36 4.17 2c7iA1 GLN 51 HB2 -0.06 0.16 -0.03 -0.04 2.15 2.17 2c7iA1 GLN 51 HB3 -0.03 -0.04 -0.11 -0.04 2.02 1.79 2c7iA1 GLN 51 HG2 0.03 0.01 -0.10 -0.04 2.40 2.30 2c7iA1 GLN 51 HG3 0.04 -0.01 -0.04 -0.04 2.39 2.34 2c7iA1 GLN 51 HE21 0.00 -0.11 0.09 -0.04 6.97 6.91 2c7iA1 GLN 51 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 2c7iA1 VAL 52 H -0.04 0.13 0.12 -0.55 8.24 7.90 2c7iA1 VAL 52 HA -0.08 0.26 0.77 -0.75 4.13 4.32 2c7iA1 VAL 52 HB -0.03 -0.10 0.14 -0.04 2.12 2.08 2c7iA1 VAL 52 HG13 -0.04 -0.04 -0.03 -0.04 0.97 0.81 2c7iA1 VAL 52 HG23 -0.04 0.06 0.02 -0.04 0.95 0.95 2c7iA1 ALA 53 H -0.08 0.39 0.08 -0.55 8.40 8.24 2c7iA1 ALA 53 HA -0.05 0.10 0.22 -0.75 4.34 3.86 2c7iA1 ALA 53 HB3 -0.06 0.07 0.09 -0.04 1.41 1.47 2c7iA1 GLU 54 H -0.04 0.27 -0.14 -0.55 8.60 8.15 2c7iA1 GLU 54 HA -0.02 0.15 0.21 -0.75 4.29 3.88 2c7iA1 GLU 55 H -0.03 0.14 -0.45 -0.55 8.60 7.71 2c7iA1 GLU 55 HA -0.02 0.07 0.16 -0.75 4.29 3.75 2c7iA1 GLU 55 HB2 -0.03 0.22 -0.01 -0.04 2.09 2.24 2c7iA1 GLU 55 HB3 -0.02 0.10 -0.03 -0.04 1.99 1.99 2c7iA1 GLU 55 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 2c7iA1 GLU 55 HG3 -0.02 -0.11 -0.00 -0.04 2.34 2.16 2c7iA1 GLU 56 H -0.03 0.36 0.03 -0.55 8.60 8.43 2c7iA1 GLU 56 HA -0.02 0.24 0.75 -0.75 4.29 4.51 2c7iA1 GLU 56 HB2 -0.02 0.05 0.08 -0.04 2.09 2.15 2c7iA1 GLU 56 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2c7iA1 GLU 56 HG2 -0.03 0.18 -0.04 -0.04 2.34 2.41 2c7iA1 GLU 56 HG3 -0.02 -0.05 -0.07 -0.04 2.34 2.16 2c7iA1 VAL 57 H -0.02 0.41 0.38 -0.55 8.24 8.46 2c7iA1 VAL 57 HA -0.03 0.19 1.16 -0.75 4.13 4.69 2c7iA1 VAL 57 HB 0.01 0.17 -0.00 -0.04 2.12 2.26 2c7iA1 VAL 57 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.65 2c7iA1 VAL 57 HG23 0.00 -0.02 -0.26 -0.04 0.95 0.63 2c7iA1 ASP 58 H -0.05 0.69 0.22 -0.55 8.40 8.70 2c7iA1 ASP 58 HA -0.01 -0.01 0.68 -0.75 4.63 4.53 2c7iA1 ASP 58 HB2 -0.10 0.16 0.11 -0.04 2.71 2.83 2c7iA1 ASP 58 HB3 -0.10 0.08 0.20 -0.04 2.70 2.84 2c7iA1 LEU 59 H 0.02 0.18 0.21 -0.55 8.37 8.22 2c7iA1 LEU 59 HA 0.05 0.17 0.28 -0.75 4.35 4.09 2c7iA1 LEU 59 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 2c7iA1 LEU 59 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 2c7iA1 LEU 59 HG 0.00 0.10 -0.09 -0.04 1.64 1.61 2c7iA1 LEU 59 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2c7iA1 LEU 59 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2c7iA1 ASP 60 H 0.04 0.06 -0.04 -0.55 8.40 7.92 2c7iA1 ASP 60 HA 0.03 0.12 0.47 -0.75 4.63 4.50 2c7iA1 ASP 60 HB2 0.03 0.02 0.11 -0.04 2.71 2.82 2c7iA1 ASP 60 HB3 0.05 -0.04 0.08 -0.04 2.70 2.76 2c7iA1 TYR 61 H 0.17 0.06 -0.24 -0.55 8.29 7.73 2c7iA1 TYR 61 HA -0.00 0.08 0.42 -0.75 4.56 4.30 2c7iA1 TYR 61 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.02 2c7iA1 TYR 61 HB3 -0.01 0.03 -0.01 -0.04 2.98 2.95 2c7iA1 TYR 61 HD2 -0.01 0.02 -0.40 -0.04 7.15 6.72 2c7iA1 TYR 61 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.66 2c7iA1 MET 62 H 0.16 0.15 -0.51 -0.55 8.47 7.72 2c7iA1 MET 62 HA 0.16 0.07 0.56 -0.75 4.52 4.56 2c7iA1 MET 62 HB2 0.08 0.04 0.16 -0.04 2.15 2.39 2c7iA1 MET 62 HB3 0.08 0.18 -0.06 -0.04 2.03 2.20 2c7iA1 MET 62 HG2 0.16 -0.04 -0.09 -0.04 2.63 2.62 2c7iA1 MET 62 HG3 0.15 0.20 -0.02 -0.04 2.56 2.85 2c7iA1 MET 62 HE3 0.05 0.05 -0.17 -0.04 2.10 1.99 2c7iA1 LYS 63 H 0.04 0.45 0.02 -0.55 8.42 8.37 2c7iA1 LYS 63 HA 0.02 0.04 0.44 -0.75 4.32 4.07 2c7iA1 LYS 64 H -0.02 0.43 -0.09 -0.55 8.42 8.19 2c7iA1 LYS 64 HA -0.04 0.00 0.24 -0.75 4.32 3.77 2c7iA1 ASN 65 H -0.13 0.28 -0.67 -0.55 8.53 7.46 2c7iA1 ASN 65 HA -0.11 0.14 0.85 -0.75 4.76 4.88 2c7iA1 ASN 65 HB2 -0.27 0.17 0.12 -0.04 2.88 2.86 2c7iA1 ASN 65 HB3 -0.11 -0.10 0.15 -0.04 2.79 2.69 2c7iA1 ASN 65 HD21 -0.20 -0.05 -0.03 -0.04 7.03 6.71 2c7iA1 ASN 65 HD22 -0.13 0.01 0.04 -0.04 7.74 7.62 2c7iA1 GLY 66 H -0.02 0.82 -0.10 -0.55 8.43 8.59 2c7iA1 GLY 66 HA2 0.02 -0.01 0.32 -0.51 4.01 3.84 2c7iA1 GLY 66 HA3 0.02 -0.05 0.40 -0.51 4.01 3.87 2c7iA1 ILE 67 H 0.05 0.63 -0.15 -0.55 8.25 8.23 2c7iA1 ILE 67 HA 0.11 0.21 0.72 -0.75 4.18 4.47 2c7iA1 ILE 67 HB 0.14 -0.12 0.02 -0.04 1.89 1.89 2c7iA1 ILE 67 HG12 0.22 0.02 -0.20 -0.04 1.49 1.50 2c7iA1 ILE 67 HG13 0.09 0.06 -0.22 -0.04 1.21 1.09 2c7iA1 ILE 67 HG23 0.24 -0.01 -0.35 -0.04 0.93 0.77 2c7iA1 ILE 67 HD13 0.25 -0.03 -0.11 -0.04 0.88 0.96 2c7iA1 MET 68 H 0.06 0.56 0.32 -0.55 8.47 8.86 2c7iA1 MET 68 HA 0.05 0.04 0.55 -0.75 4.52 4.41 2c7iA1 MET 68 HB2 0.04 0.06 0.10 -0.04 2.15 2.32 2c7iA1 MET 68 HB3 0.03 -0.02 0.13 -0.04 2.03 2.13 2c7iA1 MET 68 HG2 0.04 0.09 -0.40 -0.04 2.63 2.33 2c7iA1 MET 68 HG3 0.05 0.03 0.01 -0.04 2.56 2.62 2c7iA1 MET 68 HE3 0.06 0.05 0.03 -0.04 2.10 2.19 2c7iA1 LEU 69 H 0.04 0.15 0.19 -0.55 8.37 8.20 2c7iA1 LEU 69 HA 0.02 0.26 0.99 -0.75 4.35 4.87 2c7iA1 LEU 69 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 2c7iA1 LEU 69 HB3 0.02 -0.04 0.13 -0.04 1.64 1.71 2c7iA1 LEU 69 HG -0.01 0.04 -0.44 -0.04 1.64 1.19 2c7iA1 LEU 69 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 2c7iA1 LEU 69 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 2c7iA1 ALA 70 H 0.01 0.68 0.33 -0.55 8.40 8.87 2c7iA1 ALA 70 HA 0.10 0.15 0.71 -0.75 4.34 4.55 2c7iA1 ALA 70 HB3 0.07 -0.01 -0.17 -0.04 1.41 1.26 2c7iA1 ARG 71 H 0.11 0.17 0.11 -0.55 8.46 8.30 2c7iA1 ARG 71 HA -0.06 0.19 0.94 -0.75 4.34 4.66 2c7iA1 ARG 71 HB2 -0.47 0.07 0.04 -0.04 1.90 1.50 2c7iA1 ARG 71 HB3 -0.98 -0.08 -0.03 -0.04 1.80 0.66 2c7iA1 ARG 71 HG2 -0.50 0.10 -0.30 -0.04 1.67 0.93 2c7iA1 ARG 71 HG3 -0.39 0.09 -0.21 -0.04 1.67 1.11 2c7iA1 ARG 71 HD2 -2.28 -0.09 -0.05 -0.04 3.22 0.75 2c7iA1 ARG 71 HD3 -1.03 0.12 0.05 -0.04 3.22 2.32 2c7iA1 ARG 72 H 0.11 0.58 0.09 -0.55 8.46 8.69 2c7iA1 ARG 72 HA 0.56 0.13 0.78 -0.75 4.34 5.06 2c7iA1 ARG 72 HB2 0.20 -0.19 0.04 -0.04 1.90 1.91 2c7iA1 ARG 72 HB3 0.17 -0.01 -0.10 -0.04 1.80 1.81 2c7iA1 ARG 72 HG2 0.12 0.22 -0.19 -0.04 1.67 1.78 2c7iA1 ARG 72 HG3 0.17 0.11 -0.23 -0.04 1.67 1.68 2c7iA1 ARG 72 HD2 0.33 -0.13 -0.15 -0.04 3.22 3.22 2c7iA1 ARG 72 HD3 0.22 -0.02 -0.22 -0.04 3.22 3.17 2c7iA1 TYR 73 H 0.48 0.06 0.09 -0.55 8.29 8.36 2c7iA1 TYR 73 HA 0.47 0.16 0.42 -0.75 4.56 4.86 2c7iA1 TYR 73 HB2 0.31 0.01 0.04 -0.04 3.06 3.38 2c7iA1 TYR 73 HB3 0.18 -0.06 0.06 -0.04 2.98 3.12 2c7iA1 TYR 73 HD2 0.12 -0.00 -0.10 -0.04 7.15 7.13 2c7iA1 TYR 73 HE2 0.13 -0.01 -0.07 -0.04 6.85 6.86 2c7iA1 THR 74 H 0.22 -0.02 -0.11 -0.55 8.28 7.82 2c7iA1 THR 74 HA -0.14 0.11 0.45 -0.75 4.39 4.05 2c7iA1 THR 74 HB 0.11 0.01 0.07 -0.04 4.32 4.46 2c7iA1 THR 74 HG23 0.22 -0.01 -0.26 -0.04 1.22 1.12 2c7iA1 GLY 75 H 0.10 0.13 0.20 -0.55 8.43 8.31 2c7iA1 GLY 75 HA2 0.26 0.01 0.74 -0.51 4.01 4.51 2c7iA1 GLY 75 HA3 0.32 0.00 0.45 -0.51 4.01 4.27 2c7iA1 GLY 76 H 0.14 0.06 0.18 -0.55 8.43 8.26 2c7iA1 GLY 76 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 2c7iA1 GLY 76 HA3 0.03 0.21 0.76 -0.51 4.01 4.49 2c7iA1 GLY 77 H 0.01 0.15 0.10 -0.55 8.43 8.15 2c7iA1 GLY 77 HA2 0.02 0.07 0.51 -0.51 4.01 4.10 2c7iA1 GLY 77 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 2c7iA1 ALA 78 H 0.00 0.12 0.16 -0.55 8.40 8.14 2c7iA1 ALA 78 HA -0.00 0.30 0.60 -0.75 4.34 4.48 2c7iA1 ALA 78 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 2c7iA1 VAL 79 H -0.02 0.50 0.28 -0.55 8.24 8.44 2c7iA1 VAL 79 HA 0.05 0.17 0.81 -0.75 4.13 4.40 2c7iA1 VAL 79 HB 0.08 0.02 -0.06 -0.04 2.12 2.13 2c7iA1 VAL 79 HG13 0.04 0.03 -0.33 -0.04 0.97 0.67 2c7iA1 VAL 79 HG23 -0.18 0.01 -0.15 -0.04 0.95 0.58 2c7iA1 TYR 80 H 0.18 0.18 0.12 -0.55 8.29 8.22 2c7iA1 TYR 80 HA -0.00 0.30 1.02 -0.75 4.56 5.12 2c7iA1 TYR 80 HB2 0.03 0.05 0.02 -0.04 3.06 3.11 2c7iA1 TYR 80 HB3 0.05 -0.07 0.11 -0.04 2.98 3.03 2c7iA1 TYR 80 HD2 0.06 -0.03 -0.22 -0.04 7.15 6.93 2c7iA1 TYR 80 HE2 0.07 -0.08 -0.15 -0.04 6.85 6.65 2c7iA1 HIS 81 H -0.36 0.78 0.22 -0.55 8.41 8.50 2c7iA1 HIS 81 HA -0.15 0.10 0.79 -0.75 4.63 4.61 2c7iA1 HIS 81 HB2 -0.02 0.04 -0.18 -0.04 3.26 3.06 2c7iA1 HIS 81 HB3 -0.03 0.03 -0.09 -0.04 3.20 3.07 2c7iA1 HIS 81 HD2 -0.02 0.27 -0.38 -0.04 6.97 6.79 2c7iA1 HIS 81 HE1 0.12 0.01 -0.18 -0.04 7.75 7.65 2c7iA1 ASP 82 H -0.10 0.17 0.16 -0.55 8.40 8.08 2c7iA1 ASP 82 HA -0.08 0.13 0.16 -0.75 4.63 4.08 2c7iA1 ASP 82 HB2 0.04 -0.04 0.25 -0.04 2.71 2.92 2c7iA1 ASP 82 HB3 -0.08 0.16 0.04 -0.04 2.70 2.78 2c7iA1 LEU 83 H 0.00 0.13 0.21 -0.55 8.37 8.16 2c7iA1 LEU 83 HA -0.05 0.21 0.33 -0.75 4.35 4.09 2c7iA1 LEU 83 HB2 0.04 -0.01 0.12 -0.04 1.64 1.74 2c7iA1 LEU 83 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 2c7iA1 LEU 83 HG 0.03 -0.08 0.08 -0.04 1.64 1.62 2c7iA1 LEU 83 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2c7iA1 LEU 83 HD23 0.02 0.03 -0.22 -0.04 0.89 0.68 2c7iA1 GLY 84 H -0.10 -0.04 -0.43 -0.55 8.43 7.32 2c7iA1 GLY 84 HA2 -1.03 0.17 0.61 -0.51 4.01 3.24 2c7iA1 GLY 84 HA3 -0.40 0.08 -0.14 -0.51 4.01 3.03 2c7iA1 ASP 85 H -0.17 0.54 -0.12 -0.55 8.40 8.11 2c7iA1 ASP 85 HA -0.13 0.17 0.96 -0.75 4.63 4.87 2c7iA1 ASP 85 HB2 -0.23 0.11 0.26 -0.04 2.71 2.80 2c7iA1 ASP 85 HB3 -0.37 0.05 -0.15 -0.04 2.70 2.19 2c7iA1 LEU 86 H -0.08 0.50 0.28 -0.55 8.37 8.52 2c7iA1 LEU 86 HA -0.14 0.17 0.94 -0.75 4.35 4.56 2c7iA1 LEU 86 HB2 -0.05 -0.07 0.06 -0.04 1.64 1.53 2c7iA1 LEU 86 HB3 0.02 -0.03 0.18 -0.04 1.64 1.77 2c7iA1 LEU 86 HG 0.16 0.13 -0.25 -0.04 1.64 1.64 2c7iA1 LEU 86 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2c7iA1 LEU 86 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 2c7iA1 ASN 87 H -0.42 0.61 0.40 -0.55 8.53 8.57 2c7iA1 ASN 87 HA -0.37 0.30 1.20 -0.75 4.76 5.14 2c7iA1 ASN 87 HB2 -1.94 -0.02 0.01 -0.04 2.88 0.89 2c7iA1 ASN 87 HB3 -1.14 0.02 0.03 -0.04 2.79 1.66 2c7iA1 ASN 87 HD21 -0.87 -0.06 -0.11 -0.04 7.03 5.95 2c7iA1 ASN 87 HD22 -0.58 0.08 -0.00 -0.04 7.74 7.19 2c7iA1 PHE 88 H -0.58 0.58 0.40 -0.55 8.34 8.18 2c7iA1 PHE 88 HA -0.26 0.40 0.74 -0.75 4.62 4.75 2c7iA1 PHE 88 HB2 -0.75 0.02 0.05 -0.04 3.15 2.43 2c7iA1 PHE 88 HB3 -0.68 -0.00 0.11 -0.04 3.06 2.44 2c7iA1 PHE 88 HD2 -0.22 -0.01 -0.39 -0.04 7.28 6.62 2c7iA1 PHE 88 HE2 0.26 0.00 -0.12 -0.04 7.38 7.49 2c7iA1 PHE 88 HZ 0.22 0.00 -0.12 -0.04 7.32 7.38 2c7iA1 SER 89 H -0.02 0.50 0.41 -0.55 8.46 8.80 2c7iA1 SER 89 HA -0.03 0.24 1.16 -0.75 4.49 5.11 2c7iA1 SER 89 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 2c7iA1 SER 89 HB3 0.08 -0.04 -0.02 -0.04 3.93 3.91 2c7iA1 VAL 90 H 0.18 0.79 0.45 -0.55 8.24 9.10 2c7iA1 VAL 90 HA 0.04 0.49 1.16 -0.75 4.13 5.07 2c7iA1 VAL 90 HB 0.26 -0.08 0.15 -0.04 2.12 2.41 2c7iA1 VAL 90 HG13 0.14 0.00 -0.14 -0.04 0.97 0.93 2c7iA1 VAL 90 HG23 0.18 -0.01 -0.16 -0.04 0.95 0.92 2c7iA1 VAL 91 H 0.02 0.48 0.34 -0.55 8.24 8.53 2c7iA1 VAL 91 HA -0.08 0.40 1.12 -0.75 4.13 4.81 2c7iA1 VAL 91 HB -0.05 -0.05 0.12 -0.04 2.12 2.09 2c7iA1 VAL 91 HG13 -0.40 0.03 -0.11 -0.04 0.97 0.44 2c7iA1 VAL 91 HG23 0.04 -0.04 -0.18 -0.04 0.95 0.73 2c7iA1 ARG 92 H -0.19 0.50 0.31 -0.55 8.46 8.53 2c7iA1 ARG 92 HA -0.21 0.14 0.81 -0.75 4.34 4.33 2c7iA1 ARG 92 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.79 2c7iA1 ARG 92 HB3 0.02 0.06 0.10 -0.04 1.80 1.93 2c7iA1 ARG 92 HG2 0.07 0.02 -0.13 -0.04 1.67 1.59 2c7iA1 ARG 92 HG3 0.03 -0.07 -0.31 -0.04 1.67 1.29 2c7iA1 ARG 92 HD2 0.05 0.06 -0.02 -0.04 3.22 3.27 2c7iA1 ARG 92 HD3 0.12 0.00 -0.10 -0.04 3.22 3.20 2c7iA1 SER 93 H 0.14 0.17 0.12 -0.55 8.46 8.35 2c7iA1 SER 93 HA 0.31 0.30 0.72 -0.75 4.49 5.07 2c7iA1 SER 93 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2c7iA1 SER 93 HB3 -0.10 0.02 0.08 -0.04 3.93 3.89 2c7iA1 SER 94 H 0.35 0.48 -0.04 -0.55 8.46 8.70 2c7iA1 SER 94 HA 0.13 0.15 0.88 -0.75 4.49 4.90 2c7iA1 SER 94 HB2 0.10 0.04 -0.39 -0.04 3.95 3.67 2c7iA1 SER 94 HB3 0.13 -0.01 -0.20 -0.04 3.93 3.80 2c7iA1 ASP 95 H 0.10 0.16 0.13 -0.55 8.40 8.24 2c7iA1 ASP 95 HA 0.04 0.20 0.85 -0.75 4.63 4.96 2c7iA1 ASP 95 HB2 0.08 -0.00 0.05 -0.04 2.71 2.80 2c7iA1 ASP 95 HB3 0.05 0.01 0.12 -0.04 2.70 2.84 2c7iA1 ASP 96 H 0.06 0.15 -0.01 -0.55 8.40 8.05 2c7iA1 ASP 96 HA 0.03 0.22 0.69 -0.75 4.63 4.81 2c7iA1 ASP 96 HB2 0.03 -0.09 0.12 -0.04 2.71 2.73 2c7iA1 ASP 96 HB3 0.03 0.17 -0.20 -0.04 2.70 2.66 2c7iA1 MET 97 H 0.04 0.20 0.05 -0.55 8.47 8.21 2c7iA1 MET 97 HA 0.06 0.25 0.76 -0.75 4.52 4.84 2c7iA1 MET 97 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 2c7iA1 MET 97 HB3 0.05 -0.00 0.19 -0.04 2.03 2.23 2c7iA1 MET 97 HG2 0.04 -0.02 -0.21 -0.04 2.63 2.40 2c7iA1 MET 97 HG3 0.04 0.03 -0.04 -0.04 2.56 2.55 2c7iA1 MET 97 HE3 0.06 -0.01 -0.42 -0.04 2.10 1.69 2c7iA1 ASP 98 H 0.05 0.14 -0.34 -0.55 8.40 7.69 2c7iA1 ASP 98 HA 0.05 0.13 0.56 -0.75 4.63 4.61 2c7iA1 ASP 98 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 2c7iA1 ASP 98 HB3 0.04 0.05 0.13 -0.04 2.70 2.88 2c7iA1 ILE 99 H 0.08 0.39 0.19 -0.55 8.25 8.35 2c7iA1 ILE 99 HA 0.12 0.12 0.33 -0.75 4.18 3.99 2c7iA1 ILE 99 HB 0.12 0.10 0.04 -0.04 1.89 2.10 2c7iA1 ILE 99 HG12 0.52 -0.02 -0.05 -0.04 1.49 1.89 2c7iA1 ILE 99 HG13 0.18 0.02 -0.08 -0.04 1.21 1.29 2c7iA1 ILE 99 HG23 0.13 0.00 -0.08 -0.04 0.93 0.94 2c7iA1 ILE 99 HD13 0.22 0.01 -0.12 -0.04 0.88 0.95 2c7iA1 THR 100 H 0.09 0.10 -0.07 -0.55 8.28 7.85 2c7iA1 THR 100 HA 0.14 0.12 0.41 -0.75 4.39 4.31 2c7iA1 THR 100 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 2c7iA1 THR 100 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 2c7iA1 SER 101 H 0.06 0.10 -0.37 -0.55 8.46 7.70 2c7iA1 SER 101 HA 0.03 0.11 0.39 -0.75 4.49 4.27 2c7iA1 SER 101 HB2 0.02 0.06 0.01 -0.04 3.95 4.00 2c7iA1 SER 101 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 2c7iA1 MET 102 H 0.05 0.25 -0.26 -0.55 8.47 7.96 2c7iA1 MET 102 HA -0.11 0.09 0.51 -0.75 4.52 4.26 2c7iA1 MET 102 HB2 -0.03 0.00 0.03 -0.04 2.15 2.11 2c7iA1 MET 102 HB3 -0.03 0.08 0.11 -0.04 2.03 2.14 2c7iA1 MET 102 HG2 -0.39 0.00 -0.38 -0.04 2.63 1.83 2c7iA1 MET 102 HG3 -0.19 0.00 -0.08 -0.04 2.56 2.25 2c7iA1 MET 102 HE3 -0.11 -0.01 -0.05 -0.04 2.10 1.89 2c7iA1 PHE 103 H 0.22 0.52 -0.11 -0.55 8.34 8.42 2c7iA1 PHE 103 HA -0.08 0.02 0.37 -0.75 4.62 4.18 2c7iA1 PHE 103 HB2 0.05 0.06 0.09 -0.04 3.15 3.31 2c7iA1 PHE 103 HB3 0.09 0.14 -0.06 -0.04 3.06 3.19 2c7iA1 PHE 103 HD2 0.25 0.16 -0.04 -0.04 7.28 7.62 2c7iA1 PHE 103 HE2 0.07 -0.02 -0.22 -0.04 7.38 7.17 2c7iA1 PHE 103 HZ 0.03 -0.14 -0.24 -0.04 7.32 6.92 2c7iA1 ARG 104 H 0.09 0.41 -0.22 -0.55 8.46 8.19 2c7iA1 ARG 104 HA 0.03 0.07 0.36 -0.75 4.34 4.04 2c7iA1 ARG 104 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 2c7iA1 ARG 104 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 2c7iA1 ARG 104 HG2 -0.03 0.04 -0.35 -0.04 1.67 1.28 2c7iA1 ARG 104 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2c7iA1 ARG 104 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.12 2c7iA1 ARG 104 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2c7iA1 THR 105 H -0.10 0.59 -0.23 -0.55 8.28 7.99 2c7iA1 THR 105 HA -0.13 0.03 0.41 -0.75 4.39 3.94 2c7iA1 THR 105 HB -0.17 0.06 0.18 -0.04 4.32 4.34 2c7iA1 THR 105 HG23 -0.13 -0.01 -0.08 -0.04 1.22 0.95 2c7iA1 MET 106 H -0.43 0.61 -0.13 -0.55 8.47 7.97 2c7iA1 MET 106 HA -0.64 0.03 0.35 -0.75 4.52 3.51 2c7iA1 MET 106 HB2 -1.54 0.09 0.06 -0.04 2.15 0.71 2c7iA1 MET 106 HB3 -2.55 -0.07 -0.04 -0.04 2.03 -0.67 2c7iA1 MET 106 HG2 -0.71 0.22 0.03 -0.04 2.63 2.13 2c7iA1 MET 106 HG3 -1.67 -0.08 -0.08 -0.04 2.56 0.69 2c7iA1 MET 106 HE3 -0.18 -0.02 -0.15 -0.04 2.10 1.71 2c7iA1 ASN 107 H -0.21 0.65 -0.22 -0.55 8.53 8.21 2c7iA1 ASN 107 HA 0.05 -0.04 0.34 -0.75 4.76 4.35 2c7iA1 ASN 107 HB2 0.01 0.14 0.16 -0.04 2.88 3.14 2c7iA1 ASN 107 HB3 0.04 -0.06 -0.04 -0.04 2.79 2.69 2c7iA1 ASN 107 HD21 0.24 0.12 -0.00 -0.04 7.03 7.35 2c7iA1 ASN 107 HD22 0.13 -0.07 -0.08 -0.04 7.74 7.68 2c7iA1 GLU 108 H -0.14 0.58 -0.19 -0.55 8.60 8.31 2c7iA1 GLU 108 HA -0.08 -0.00 0.50 -0.75 4.29 3.96 2c7iA1 GLU 108 HB2 -0.09 0.06 0.14 -0.04 2.09 2.17 2c7iA1 GLU 108 HB3 -0.16 0.18 0.15 -0.04 1.99 2.13 2c7iA1 GLU 108 HG2 -0.11 -0.00 -0.15 -0.04 2.34 2.04 2c7iA1 GLU 108 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.22 2c7iA1 ALA 109 H -0.36 0.47 -0.24 -0.55 8.40 7.72 2c7iA1 ALA 109 HA -0.34 0.06 0.35 -0.75 4.34 3.66 2c7iA1 ALA 109 HB3 -1.23 0.02 0.02 -0.04 1.41 0.18 2c7iA1 VAL 110 H -0.18 0.60 -0.16 -0.55 8.24 7.95 2c7iA1 VAL 110 HA 0.23 -0.01 0.53 -0.75 4.13 4.12 2c7iA1 VAL 110 HB 0.16 0.14 0.07 -0.04 2.12 2.45 2c7iA1 VAL 110 HG13 0.24 -0.03 -0.23 -0.04 0.97 0.91 2c7iA1 VAL 110 HG23 0.64 0.06 -0.07 -0.04 0.95 1.53 2c7iA1 VAL 111 H -0.02 0.74 -0.11 -0.55 8.24 8.31 2c7iA1 VAL 111 HA 0.01 -0.03 0.29 -0.75 4.13 3.65 2c7iA1 VAL 111 HB -0.03 0.11 0.22 -0.04 2.12 2.37 2c7iA1 VAL 111 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 2c7iA1 VAL 111 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 2c7iA1 ASN 112 H -0.06 0.57 -0.23 -0.55 8.53 8.27 2c7iA1 ASN 112 HA -0.03 0.01 0.42 -0.75 4.76 4.40 2c7iA1 ASN 112 HB2 -0.10 0.12 0.16 -0.04 2.88 3.02 2c7iA1 ASN 112 HB3 -0.05 -0.05 -0.01 -0.04 2.79 2.64 2c7iA1 ASN 112 HD21 -0.07 -0.04 -0.04 -0.04 7.03 6.84 2c7iA1 ASN 112 HD22 -0.11 0.01 -0.04 -0.04 7.74 7.56 2c7iA1 SER 113 H -0.00 0.52 -0.21 -0.55 8.46 8.22 2c7iA1 SER 113 HA 0.02 0.04 0.51 -0.75 4.49 4.31 2c7iA1 SER 113 HB2 0.09 0.11 0.12 -0.04 3.95 4.23 2c7iA1 SER 113 HB3 0.06 -0.15 -0.34 -0.04 3.93 3.46 2c7iA1 LEU 114 H 0.02 0.67 -0.14 -0.55 8.37 8.38 2c7iA1 LEU 114 HA 0.01 -0.05 0.38 -0.75 4.35 3.93 2c7iA1 LEU 114 HB2 -0.00 0.15 0.07 -0.04 1.64 1.82 2c7iA1 LEU 114 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.50 2c7iA1 LEU 114 HG 0.06 0.17 -0.04 -0.04 1.64 1.79 2c7iA1 LEU 114 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 2c7iA1 LEU 114 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.76 2c7iA1 ARG 115 H -0.01 0.53 -0.15 -0.55 8.46 8.28 2c7iA1 ARG 115 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2c7iA1 ARG 115 HB2 -0.01 0.14 0.18 -0.04 1.90 2.17 2c7iA1 ARG 115 HB3 -0.01 0.13 0.07 -0.04 1.80 1.95 2c7iA1 ARG 115 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2c7iA1 ARG 115 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 2c7iA1 ARG 115 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2c7iA1 ARG 115 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2c7iA1 ILE 116 H -0.00 0.39 -0.46 -0.55 8.25 7.63 2c7iA1 ILE 116 HA -0.00 0.01 0.36 -0.75 4.18 3.79 2c7iA1 ILE 116 HB -0.00 0.27 0.21 -0.04 1.89 2.32 2c7iA1 ILE 116 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.42 2c7iA1 ILE 116 HG13 -0.00 0.33 0.18 -0.04 1.21 1.67 2c7iA1 ILE 116 HG23 -0.00 -0.04 -0.02 -0.04 0.93 0.83 2c7iA1 ILE 116 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 2c7iA1 LEU 117 H -0.00 0.31 -0.30 -0.55 8.37 7.83 2c7iA1 LEU 117 HA 0.00 0.05 0.50 -0.75 4.35 4.15 2c7iA1 LEU 117 HB2 0.00 0.12 0.07 -0.04 1.64 1.80 2c7iA1 LEU 117 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2c7iA1 LEU 117 HG -0.01 0.13 0.02 -0.04 1.64 1.74 2c7iA1 LEU 117 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 2c7iA1 LEU 117 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 2c7iA1 GLY 118 H -0.00 0.46 -0.50 -0.55 8.43 7.84 2c7iA1 GLY 118 HA2 0.00 0.04 0.26 -0.51 4.01 3.80 2c7iA1 GLY 118 HA3 0.01 0.06 0.60 -0.51 4.01 4.16 2c7iA1 LEU 119 H -0.01 0.50 -0.13 -0.55 8.37 8.19 2c7iA1 LEU 119 HA -0.04 0.15 0.86 -0.75 4.35 4.57 2c7iA1 LEU 119 HB2 -0.01 0.02 -0.16 -0.04 1.64 1.44 2c7iA1 LEU 119 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 2c7iA1 LEU 119 HG -0.17 -0.01 -0.45 -0.04 1.64 0.97 2c7iA1 LEU 119 HD13 -0.50 -0.02 -0.03 -0.04 0.93 0.34 2c7iA1 LEU 119 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 2c7iA1 ASP 120 H -0.09 0.18 0.07 -0.55 8.40 8.01 2c7iA1 ASP 120 HA -0.04 0.12 0.60 -0.75 4.63 4.56 2c7iA1 ASP 120 HB2 -0.03 0.03 0.00 -0.04 2.71 2.68 2c7iA1 ASP 120 HB3 -0.05 -0.03 0.13 -0.04 2.70 2.71 2c7iA1 ALA 121 H -0.04 0.33 0.23 -0.55 8.40 8.37 2c7iA1 ALA 121 HA -0.07 0.17 0.81 -0.75 4.34 4.49 2c7iA1 ALA 121 HB3 -0.06 -0.02 -0.26 -0.04 1.41 1.03 2c7iA1 ARG 122 H -0.01 0.63 0.35 -0.55 8.46 8.88 2c7iA1 ARG 122 HA 0.00 0.15 0.76 -0.75 4.34 4.50 2c7iA1 ARG 122 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.81 2c7iA1 ARG 122 HB3 0.00 0.11 0.05 -0.04 1.80 1.92 2c7iA1 ARG 122 HG2 -0.01 0.13 -0.12 -0.04 1.67 1.64 2c7iA1 ARG 122 HG3 -0.01 -0.11 -0.36 -0.04 1.67 1.15 2c7iA1 ARG 122 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.08 2c7iA1 ARG 122 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 2c7iA1 PRO 123 HA 0.06 0.26 0.81 -0.51 4.44 5.06 2c7iA1 PRO 123 HB2 0.04 0.15 0.02 -0.04 2.28 2.46 2c7iA1 PRO 123 HB3 0.07 0.00 0.07 -0.04 2.02 2.12 2c7iA1 PRO 123 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2c7iA1 PRO 123 HG3 0.02 0.00 0.03 -0.04 2.03 2.05 2c7iA1 PRO 123 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2c7iA1 PRO 123 HD3 0.02 0.13 0.06 -0.04 3.65 3.82 2c7iA1 GLY 124 H 0.04 0.45 0.15 -0.55 8.43 8.53 2c7iA1 GLY 124 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2c7iA1 GLY 124 HA3 0.01 -0.13 -0.03 -0.51 4.01 3.35 2c7iA1 GLU 125 H 0.00 0.13 0.11 -0.55 8.60 8.30 2c7iA1 GLU 125 HA 0.00 0.21 0.50 -0.75 4.29 4.25 2c7iA1 GLU 125 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 2c7iA1 GLU 125 HB3 0.00 0.07 -0.06 -0.04 1.99 1.96 2c7iA1 GLU 125 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 2c7iA1 GLU 125 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2c7iA1 LEU 126 H -0.01 0.56 0.18 -0.55 8.37 8.56 2c7iA1 LEU 126 HA -0.01 0.12 0.64 -0.75 4.35 4.35 2c7iA1 LEU 126 HB2 -0.01 0.12 0.05 -0.04 1.64 1.75 2c7iA1 LEU 126 HB3 -0.01 -0.17 0.08 -0.04 1.64 1.50 2c7iA1 LEU 126 HG -0.00 0.02 0.10 -0.04 1.64 1.72 2c7iA1 LEU 126 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2c7iA1 LEU 126 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 2c7iA1 ASN 127 H -0.02 0.17 0.19 -0.55 8.53 8.33 2c7iA1 ASN 127 HA -0.04 0.14 0.59 -0.75 4.76 4.70 2c7iA1 ASN 127 HB2 -0.02 -0.00 0.09 -0.04 2.88 2.91 2c7iA1 ASN 127 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.84 2c7iA1 ASN 127 HD21 -0.01 0.07 0.03 -0.04 7.03 7.08 2c7iA1 ASN 127 HD22 -0.01 -0.03 0.08 -0.04 7.74 7.74 2c7iA1 ASP 128 H -0.02 0.06 -0.20 -0.55 8.40 7.69 2c7iA1 ASP 128 HA -0.03 0.05 0.42 -0.75 4.63 4.32 2c7iA1 ASP 128 HB2 -0.02 0.02 0.10 -0.04 2.71 2.77 2c7iA1 ASP 128 HB3 -0.02 0.04 0.13 -0.04 2.70 2.82 2c7iA1 VAL 129 H -0.04 0.19 0.28 -0.55 8.24 8.12 2c7iA1 VAL 129 HA -0.05 0.07 0.20 -0.75 4.13 3.60 2c7iA1 SER 130 H -0.02 -0.02 -0.51 -0.55 8.46 7.36 2c7iA1 SER 130 HA -0.02 0.23 0.74 -0.75 4.49 4.68 2c7iA1 SER 130 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 2c7iA1 SER 130 HB3 -0.02 -0.07 -0.02 -0.04 3.93 3.77 2c7iA1 ILE 131 H -0.02 0.27 -0.15 -0.55 8.25 7.80 2c7iA1 ILE 131 HA -0.01 0.14 0.60 -0.75 4.18 4.15 2c7iA1 ILE 131 HB -0.00 0.01 0.09 -0.04 1.89 1.94 2c7iA1 ILE 131 HG12 -0.02 0.31 0.09 -0.04 1.49 1.83 2c7iA1 ILE 131 HG13 -0.01 0.01 -0.23 -0.04 1.21 0.95 2c7iA1 ILE 131 HG23 -0.01 -0.04 -0.02 -0.04 0.93 0.82 2c7iA1 ILE 131 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 2c7iA1 PRO 132 HA 0.00 0.11 0.46 -0.51 4.44 4.50 2c7iA1 PRO 132 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2c7iA1 PRO 132 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2c7iA1 PRO 132 HG2 0.00 -0.01 0.13 -0.04 2.03 2.11 2c7iA1 PRO 132 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 2c7iA1 PRO 132 HD2 -0.00 0.06 0.24 -0.04 3.68 3.93 2c7iA1 PRO 132 HD3 -0.00 0.19 0.23 -0.04 3.65 4.02 2c7iA1 VAL 133 H 0.01 0.16 -0.04 -0.55 8.24 7.82 2c7iA1 VAL 133 HA 0.02 0.17 0.83 -0.75 4.13 4.39 2c7iA1 VAL 133 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 2c7iA1 VAL 133 HG13 0.03 0.04 -0.19 -0.04 0.97 0.80 2c7iA1 VAL 133 HG23 0.02 0.02 -0.10 -0.04 0.95 0.84 2c7iA1 ASN 134 H 0.02 0.19 0.09 -0.55 8.53 8.28 2c7iA1 ASN 134 HA 0.01 0.07 0.32 -0.75 4.76 4.41 2c7iA1 ASN 134 HB2 0.01 0.03 -0.26 -0.04 2.88 2.63 2c7iA1 ASN 134 HB3 0.00 0.09 0.17 -0.04 2.79 3.02 2c7iA1 ASN 134 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2c7iA1 ASN 134 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2c7iA1 LYS 135 H 0.00 0.05 -0.28 -0.55 8.42 7.64 2c7iA1 LYS 135 HA -0.02 0.29 0.60 -0.75 4.32 4.44 2c7iA1 LYS 135 HB2 -0.02 -0.08 -0.03 -0.04 1.87 1.71 2c7iA1 LYS 135 HB3 -0.05 -0.06 0.00 -0.04 1.79 1.64 2c7iA1 LYS 135 HG2 -0.03 0.13 -0.17 -0.04 1.46 1.35 2c7iA1 LYS 135 HG3 -0.01 0.01 -0.32 -0.04 1.46 1.10 2c7iA1 LYS 135 HD2 -0.04 -0.11 -0.06 -0.04 1.69 1.43 2c7iA1 LYS 135 HD3 -0.02 0.13 -0.16 -0.04 1.68 1.59 2c7iA1 LYS 135 HE2 -0.03 -0.17 -0.05 -0.04 2.99 2.70 2c7iA1 LYS 135 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2c7iA1 LYS 136 H -0.05 0.31 0.03 -0.55 8.42 8.16 2c7iA1 LYS 136 HA 0.01 0.41 0.32 -0.75 4.32 4.30 2c7iA1 LYS 136 HB2 -0.08 -0.08 -0.02 -0.04 1.87 1.64 2c7iA1 LYS 136 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.73 2c7iA1 LYS 136 HG2 -0.01 0.20 -0.17 -0.04 1.46 1.45 2c7iA1 LYS 136 HG3 -0.03 0.07 -0.33 -0.04 1.46 1.13 2c7iA1 LYS 136 HD2 -0.03 -0.08 -0.08 -0.04 1.69 1.47 2c7iA1 LYS 136 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2c7iA1 LYS 136 HE2 -0.01 -0.09 -0.14 -0.04 2.99 2.71 2c7iA1 LYS 136 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2c7iA1 THR 137 H -0.08 -0.02 -0.37 -0.55 8.28 7.26 2c7iA1 THR 137 HA 0.15 0.19 0.72 -0.75 4.39 4.70 2c7iA1 THR 137 HB 0.03 0.09 0.09 -0.04 4.32 4.49 2c7iA1 THR 137 HG23 -0.83 -0.02 -0.08 -0.04 1.22 0.25 2c7iA1 ASP 138 H 0.03 0.18 -0.27 -0.55 8.40 7.79 2c7iA1 ASP 138 HA 0.06 0.22 0.88 -0.75 4.63 5.04 2c7iA1 ASP 138 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 2c7iA1 ASP 138 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 2c7iA1 ILE 139 H 0.08 0.57 0.33 -0.55 8.25 8.68 2c7iA1 ILE 139 HA 0.07 0.22 0.76 -0.75 4.18 4.48 2c7iA1 ILE 139 HB 0.12 -0.07 0.04 -0.04 1.89 1.94 2c7iA1 ILE 139 HG12 0.17 0.04 -0.46 -0.04 1.49 1.20 2c7iA1 ILE 139 HG13 0.22 -0.03 -0.19 -0.04 1.21 1.18 2c7iA1 ILE 139 HG23 0.06 -0.01 -0.33 -0.04 0.93 0.61 2c7iA1 ILE 139 HD13 0.10 -0.00 -0.21 -0.04 0.88 0.73 2c7iA1 MET 140 H 0.02 0.78 0.25 -0.55 8.47 8.97 2c7iA1 MET 140 HA 0.03 0.18 0.85 -0.75 4.52 4.82 2c7iA1 MET 140 HB2 0.01 0.01 0.06 -0.04 2.15 2.18 2c7iA1 MET 140 HB3 0.02 0.32 -0.19 -0.04 2.03 2.13 2c7iA1 MET 140 HG2 0.03 -0.03 -0.25 -0.04 2.63 2.33 2c7iA1 MET 140 HG3 0.02 -0.04 -0.10 -0.04 2.56 2.40 2c7iA1 MET 140 HE3 0.03 0.03 -0.35 -0.04 2.10 1.77 2c7iA1 ALA 141 H -0.02 0.60 0.14 -0.55 8.40 8.58 2c7iA1 ALA 141 HA -0.17 0.23 0.90 -0.75 4.34 4.55 2c7iA1 ALA 141 HB3 -0.57 -0.01 0.06 -0.04 1.41 0.86 2c7iA1 GLY 142 H -0.04 0.23 -0.03 -0.55 8.43 8.04 2c7iA1 GLY 142 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 2c7iA1 GLY 142 HA3 0.04 0.02 0.53 -0.51 4.01 4.09 2c7iA1 GLU 143 H 0.06 0.15 0.17 -0.55 8.60 8.43 2c7iA1 GLU 143 HA 0.03 0.06 0.35 -0.75 4.29 3.99 2c7iA1 GLU 143 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 2c7iA1 GLU 143 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 2c7iA1 GLU 143 HG2 0.08 0.01 0.06 -0.04 2.34 2.45 2c7iA1 GLU 143 HG3 0.06 0.06 -0.21 -0.04 2.34 2.21 2c7iA1 LYS 144 H 0.09 0.43 -0.43 -0.55 8.42 7.96 2c7iA1 LYS 144 HA 0.08 0.28 0.65 -0.75 4.32 4.57 2c7iA1 LYS 144 HB2 0.28 0.07 0.02 -0.04 1.87 2.20 2c7iA1 LYS 144 HB3 0.18 -0.02 -0.32 -0.04 1.79 1.60 2c7iA1 LYS 144 HG2 0.14 -0.11 -0.12 -0.04 1.46 1.33 2c7iA1 LYS 144 HG3 0.17 -0.02 -0.12 -0.04 1.46 1.45 2c7iA1 LYS 144 HD2 0.08 -0.01 -0.57 -0.04 1.69 1.14 2c7iA1 LYS 144 HD3 0.06 0.02 -0.21 -0.04 1.68 1.51 2c7iA1 LYS 144 HE2 0.02 -0.09 -0.08 -0.04 2.99 2.80 2c7iA1 LYS 144 HE3 0.03 0.15 -0.09 -0.04 2.99 3.04 2c7iA1 LYS 145 H 0.06 0.74 0.39 -0.55 8.42 9.06 2c7iA1 LYS 145 HA 0.05 0.14 0.94 -0.75 4.32 4.69 2c7iA1 LYS 145 HB2 0.04 -0.11 0.20 -0.04 1.87 1.95 2c7iA1 LYS 145 HB3 0.05 0.04 0.23 -0.04 1.79 2.07 2c7iA1 LYS 145 HG2 0.05 -0.10 -0.14 -0.04 1.46 1.24 2c7iA1 LYS 145 HG3 0.05 0.05 0.16 -0.04 1.46 1.68 2c7iA1 LYS 145 HD2 0.03 -0.02 0.14 -0.04 1.69 1.80 2c7iA1 LYS 145 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 2c7iA1 LYS 145 HE2 0.04 -0.05 -0.13 -0.04 2.99 2.81 2c7iA1 LYS 145 HE3 0.03 0.06 -0.31 -0.04 2.99 2.73 2c7iA1 ILE 146 H 0.06 0.58 0.42 -0.55 8.25 8.76 2c7iA1 ILE 146 HA 0.10 0.32 1.07 -0.75 4.18 4.92 2c7iA1 ILE 146 HB 0.09 -0.06 0.13 -0.04 1.89 2.00 2c7iA1 ILE 146 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.26 2c7iA1 ILE 146 HG13 0.06 0.04 -0.23 -0.04 1.21 1.04 2c7iA1 ILE 146 HG23 0.13 0.03 -0.28 -0.04 0.93 0.77 2c7iA1 ILE 146 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2c7iA1 MET 147 H 0.06 0.26 0.29 -0.55 8.47 8.53 2c7iA1 MET 147 HA 0.05 0.23 0.80 -0.75 4.52 4.85 2c7iA1 MET 147 HB2 0.12 0.06 -0.15 -0.04 2.15 2.14 2c7iA1 MET 147 HB3 0.12 -0.09 0.01 -0.04 2.03 2.03 2c7iA1 MET 147 HG2 0.01 0.19 -0.05 -0.04 2.63 2.73 2c7iA1 MET 147 HG3 0.12 -0.08 -0.27 -0.04 2.56 2.29 2c7iA1 MET 147 HE3 0.25 -0.02 -0.31 -0.04 2.10 1.99 2c7iA1 GLY 148 H -0.01 0.40 0.34 -0.55 8.43 8.63 2c7iA1 GLY 148 HA2 0.02 0.18 0.87 -0.51 4.01 4.58 2c7iA1 GLY 148 HA3 -0.00 0.03 0.38 -0.51 4.01 3.91 2c7iA1 ALA 149 H -0.03 0.25 0.19 -0.55 8.40 8.26 2c7iA1 ALA 149 HA -0.47 0.17 0.94 -0.75 4.34 4.23 2c7iA1 ALA 149 HB3 -0.37 0.01 -0.05 -0.04 1.41 0.97 2c7iA1 ALA 150 H -0.81 0.60 0.41 -0.55 8.40 8.05 2c7iA1 ALA 150 HA 0.14 0.11 0.53 -0.75 4.34 4.37 2c7iA1 ALA 150 HB3 -0.11 -0.01 0.05 -0.04 1.41 1.29 2c7iA1 GLY 151 H 0.15 0.25 0.24 -0.55 8.43 8.52 2c7iA1 GLY 151 HA2 -0.03 0.21 0.94 -0.51 4.01 4.62 2c7iA1 GLY 151 HA3 0.04 0.01 0.27 -0.51 4.01 3.82 2c7iA1 ALA 152 H -0.04 0.77 0.46 -0.55 8.40 9.04 2c7iA1 ALA 152 HA 0.09 0.09 0.59 -0.75 4.34 4.35 2c7iA1 ALA 152 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 2c7iA1 MET 153 H 0.15 0.26 0.22 -0.55 8.47 8.56 2c7iA1 MET 153 HA 0.19 0.23 1.01 -0.75 4.52 5.20 2c7iA1 MET 153 HB2 0.11 -0.05 0.05 -0.04 2.15 2.21 2c7iA1 MET 153 HB3 0.11 0.12 0.09 -0.04 2.03 2.30 2c7iA1 MET 153 HG2 0.08 0.13 -0.10 -0.04 2.63 2.69 2c7iA1 MET 153 HG3 0.10 -0.11 -0.41 -0.04 2.56 2.10 2c7iA1 MET 153 HE3 0.08 0.11 -0.17 -0.04 2.10 2.08 2c7iA1 ARG 154 H 0.20 0.82 0.36 -0.55 8.46 9.29 2c7iA1 ARG 154 HA 0.11 0.08 0.55 -0.75 4.34 4.32 2c7iA1 ARG 154 HB2 0.06 -0.06 0.16 -0.04 1.90 2.02 2c7iA1 ARG 154 HB3 0.16 0.03 -0.07 -0.04 1.80 1.88 2c7iA1 ARG 154 HG2 0.12 -0.03 -0.15 -0.04 1.67 1.57 2c7iA1 ARG 154 HG3 0.05 0.08 -0.31 -0.04 1.67 1.44 2c7iA1 ARG 154 HD2 -0.08 0.01 -0.03 -0.04 3.22 3.08 2c7iA1 ARG 154 HD3 -0.21 -0.06 -0.10 -0.04 3.22 2.80 2c7iA1 LYS 155 H 0.05 0.13 0.14 -0.55 8.42 8.18 2c7iA1 LYS 155 HA 0.03 0.01 0.45 -0.75 4.32 4.06 2c7iA1 GLY 156 H 0.03 0.19 0.25 -0.55 8.43 8.36 2c7iA1 GLY 156 HA2 0.06 0.05 0.50 -0.51 4.01 4.12 2c7iA1 GLY 156 HA3 0.12 0.10 0.58 -0.51 4.01 4.31 2c7iA1 ALA 157 H 0.14 0.45 -0.32 -0.55 8.40 8.12 2c7iA1 ALA 157 HA 0.14 0.19 0.97 -0.75 4.34 4.88 2c7iA1 ALA 157 HB3 0.16 0.01 -0.19 -0.04 1.41 1.34 2c7iA1 LYS 158 H 0.02 0.64 0.31 -0.55 8.42 8.84 2c7iA1 LYS 158 HA 0.17 0.15 1.00 -0.75 4.32 4.88 2c7iA1 LYS 158 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 2c7iA1 LYS 158 HB3 0.07 -0.03 -0.03 -0.04 1.79 1.77 2c7iA1 LYS 158 HG2 0.03 0.13 -0.14 -0.04 1.46 1.44 2c7iA1 LYS 158 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.32 2c7iA1 LYS 158 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 2c7iA1 LYS 158 HD3 0.04 -0.08 -0.11 -0.04 1.68 1.49 2c7iA1 LYS 158 HE2 0.04 0.30 -0.13 -0.04 2.99 3.17 2c7iA1 LYS 158 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 2c7iA1 LEU 159 H -0.14 0.75 0.40 -0.55 8.37 8.84 2c7iA1 LEU 159 HA -0.08 0.37 1.16 -0.75 4.35 5.05 2c7iA1 LEU 159 HB2 -0.75 0.02 -0.02 -0.04 1.64 0.85 2c7iA1 LEU 159 HB3 -0.77 -0.07 0.13 -0.04 1.64 0.89 2c7iA1 LEU 159 HG -0.01 -0.05 -0.39 -0.04 1.64 1.15 2c7iA1 LEU 159 HD13 -0.03 0.04 -0.12 -0.04 0.93 0.78 2c7iA1 LEU 159 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.50 2c7iA1 TRP 160 H 0.15 0.68 0.41 -0.55 7.97 8.67 2c7iA1 TRP 160 HA -0.22 0.21 0.92 -0.75 4.62 4.77 2c7iA1 TRP 160 HB2 -0.31 -0.03 -0.03 -0.04 3.23 2.82 2c7iA1 TRP 160 HB3 -0.13 -0.00 0.13 -0.04 3.23 3.18 2c7iA1 TRP 160 HD1 -1.37 -0.07 -0.11 -0.04 7.22 5.62 2c7iA1 TRP 160 HE1 -0.01 0.03 -0.10 -0.04 10.20 10.08 2c7iA1 TRP 160 HE3 -0.05 -0.08 -0.18 -0.04 7.59 7.23 2c7iA1 TRP 160 HZ2 0.06 0.04 -0.23 -0.04 7.44 7.28 2c7iA1 TRP 160 HZ3 0.05 -0.01 -0.19 -0.04 7.13 6.94 2c7iA1 TRP 160 HH2 0.26 -0.00 -0.17 -0.04 7.19 7.23 2c7iA1 HIS 161 H -0.83 0.71 0.39 -0.55 8.41 8.14 2c7iA1 HIS 161 HA -0.65 0.24 0.96 -0.75 4.63 4.43 2c7iA1 HIS 161 HB2 -0.19 0.07 0.07 -0.04 3.26 3.18 2c7iA1 HIS 161 HB3 -0.15 -0.05 -0.07 -0.04 3.20 2.90 2c7iA1 HIS 161 HD2 -0.09 -0.02 -0.25 -0.04 6.97 6.56 2c7iA1 HIS 161 HE1 0.02 0.05 -0.18 -0.04 7.75 7.60 2c7iA1 ALA 162 H -0.86 0.74 0.46 -0.55 8.40 8.19 2c7iA1 ALA 162 HA -0.65 0.24 1.14 -0.75 4.34 4.32 2c7iA1 ALA 162 HB3 -1.28 -0.00 -0.05 -0.04 1.41 0.04 2c7iA1 ALA 163 H -0.23 0.57 0.29 -0.55 8.40 8.48 2c7iA1 ALA 163 HA -0.26 0.21 0.76 -0.75 4.34 4.30 2c7iA1 ALA 163 HB3 -0.16 -0.02 -0.02 -0.04 1.41 1.17 2c7iA1 MET 164 H 0.04 0.75 0.26 -0.55 8.47 8.98 2c7iA1 MET 164 HA 0.07 0.26 1.19 -0.75 4.52 5.29 2c7iA1 MET 164 HB2 0.33 0.01 0.06 -0.04 2.15 2.51 2c7iA1 MET 164 HB3 0.14 -0.09 0.15 -0.04 2.03 2.18 2c7iA1 MET 164 HG2 0.08 -0.02 -0.23 -0.04 2.63 2.41 2c7iA1 MET 164 HG3 0.12 0.16 0.08 -0.04 2.56 2.88 2c7iA1 MET 164 HE3 0.23 0.01 -0.10 -0.04 2.10 2.20 2c7iA1 LEU 165 H 0.05 0.74 0.30 -0.55 8.37 8.92 2c7iA1 LEU 165 HA -0.00 -0.05 0.62 -0.75 4.35 4.17 2c7iA1 LEU 165 HB2 0.07 0.23 0.37 -0.04 1.64 2.27 2c7iA1 LEU 165 HB3 0.06 -0.15 0.01 -0.04 1.64 1.52 2c7iA1 LEU 165 HG 0.05 0.06 -0.09 -0.04 1.64 1.63 2c7iA1 LEU 165 HD13 0.07 0.03 -0.05 -0.04 0.93 0.95 2c7iA1 LEU 165 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 2c7iA1 VAL 166 H -0.06 0.52 0.52 -0.55 8.24 8.67 2c7iA1 VAL 166 HA 0.06 0.05 1.05 -0.75 4.13 4.53 2c7iA1 VAL 166 HB -0.09 0.08 0.19 -0.04 2.12 2.26 2c7iA1 VAL 166 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 2c7iA1 VAL 166 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.87 2c7iA1 HIS 167 H -0.27 0.56 0.29 -0.55 8.41 8.44 2c7iA1 HIS 167 HA 0.03 0.17 0.56 -0.75 4.63 4.64 2c7iA1 HIS 167 HB2 0.02 0.03 0.20 -0.04 3.26 3.47 2c7iA1 HIS 167 HB3 0.02 0.12 0.06 -0.04 3.20 3.35 2c7iA1 HIS 167 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 2c7iA1 HIS 167 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.62 2c7iA1 THR 168 H 0.02 0.11 -0.11 -0.55 8.28 7.76 2c7iA1 THR 168 HA 0.02 -0.06 0.33 -0.75 4.39 3.93 2c7iA1 THR 168 HB 0.06 0.07 -0.11 -0.04 4.32 4.30 2c7iA1 THR 168 HG23 0.16 0.03 -0.20 -0.04 1.22 1.16 2c7iA1 ASP 169 H 0.16 0.10 0.08 -0.55 8.40 8.19 2c7iA1 ASP 169 HA 0.08 0.18 0.77 -0.75 4.63 4.91 2c7iA1 ASP 169 HB2 0.12 0.09 0.14 -0.04 2.71 3.02 2c7iA1 ASP 169 HB3 0.17 -0.02 0.20 -0.04 2.70 3.00 2c7iA1 LEU 170 H 0.05 0.32 0.08 -0.55 8.37 8.28 2c7iA1 LEU 170 HA 0.06 0.07 0.14 -0.75 4.35 3.87 2c7iA1 LEU 170 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 2c7iA1 LEU 170 HB3 0.03 0.10 0.02 -0.04 1.64 1.76 2c7iA1 LEU 170 HG 0.05 0.08 -0.07 -0.04 1.64 1.66 2c7iA1 LEU 170 HD13 0.03 0.03 -0.11 -0.04 0.93 0.85 2c7iA1 LEU 170 HD23 0.07 -0.02 -0.27 -0.04 0.89 0.64 2c7iA1 ASP 171 H 0.02 0.06 -0.18 -0.55 8.40 7.75 2c7iA1 ASP 171 HA -0.01 0.19 0.61 -0.75 4.63 4.66 2c7iA1 ASP 171 HB2 0.01 -0.04 0.03 -0.04 2.71 2.67 2c7iA1 ASP 171 HB3 0.00 0.06 -0.00 -0.04 2.70 2.72 2c7iA1 MET 172 H -0.03 0.10 -0.20 -0.55 8.47 7.78 2c7iA1 MET 172 HA -0.06 0.12 0.53 -0.75 4.52 4.35 2c7iA1 MET 172 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 2c7iA1 MET 172 HB3 -0.26 0.03 0.04 -0.04 2.03 1.79 2c7iA1 MET 172 HG2 -0.67 -0.01 -0.18 -0.04 2.63 1.74 2c7iA1 MET 172 HG3 0.02 0.03 0.01 -0.04 2.56 2.58 2c7iA1 MET 172 HE3 0.04 0.01 0.01 -0.04 2.10 2.13 2c7iA1 LEU 173 H -0.12 0.37 -0.21 -0.55 8.37 7.87 2c7iA1 LEU 173 HA -0.23 -0.01 0.32 -0.75 4.35 3.68 2c7iA1 LEU 173 HB2 0.21 -0.05 -0.02 -0.04 1.64 1.75 2c7iA1 LEU 173 HB3 0.04 0.09 0.07 -0.04 1.64 1.80 2c7iA1 LEU 173 HG 0.12 -0.09 -0.02 -0.04 1.64 1.62 2c7iA1 LEU 173 HD13 0.13 0.01 -0.06 -0.04 0.93 0.96 2c7iA1 LEU 173 HD23 0.03 0.04 -0.32 -0.04 0.89 0.60 2c7iA1 SER 174 H -0.06 0.33 -0.30 -0.55 8.46 7.89 2c7iA1 SER 174 HA -0.05 0.10 0.34 -0.75 4.49 4.14 2c7iA1 SER 174 HB2 -0.04 0.01 0.14 -0.04 3.95 4.02 2c7iA1 SER 174 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92 2c7iA1 ALA 175 H -0.13 0.32 -0.25 -0.55 8.40 7.79 2c7iA1 ALA 175 HA -0.20 0.05 0.38 -0.75 4.34 3.81 2c7iA1 ALA 175 HB3 -0.23 -0.02 0.08 -0.04 1.41 1.20 2c7iA1 VAL 176 H -0.25 0.53 -0.24 -0.55 8.24 7.74 2c7iA1 VAL 176 HA -0.38 -0.03 0.28 -0.75 4.13 3.25 2c7iA1 VAL 176 HB -0.13 0.11 0.01 -0.04 2.12 2.07 2c7iA1 VAL 176 HG13 0.08 -0.03 -0.18 -0.04 0.97 0.80 2c7iA1 VAL 176 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2c7iA1 LEU 177 H -0.11 0.35 -0.39 -0.55 8.37 7.67 2c7iA1 LEU 177 HA -0.04 0.01 0.57 -0.75 4.35 4.14 2c7iA1 LEU 177 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 2c7iA1 LEU 177 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 2c7iA1 LEU 177 HG 0.02 -0.00 -0.08 -0.04 1.64 1.53 2c7iA1 LEU 177 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 2c7iA1 LEU 177 HD23 0.02 -0.03 -0.29 -0.04 0.89 0.55 2c7iA1 LYS 178 H -0.04 0.28 0.19 -0.55 8.42 8.29 2c7iA1 LYS 178 HA -0.06 0.24 0.22 -0.75 4.32 3.96 2c7iA1 ARG 193 HA 0.01 -0.00 0.23 -0.75 4.34 3.82 2c7iA1 ARG 193 HB2 -0.01 0.01 0.09 -0.04 1.90 1.94 2c7iA1 ARG 193 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 2c7iA1 ARG 193 HG2 -0.00 0.00 -0.06 -0.04 1.67 1.56 2c7iA1 ARG 193 HG3 0.00 0.05 -0.38 -0.04 1.67 1.30 2c7iA1 ARG 193 HD2 0.00 0.11 -0.14 -0.04 3.22 3.15 2c7iA1 ARG 193 HD3 0.00 -0.06 -0.14 -0.04 3.22 2.98 2c7iA1 GLU 194 H 0.00 0.18 0.12 -0.55 8.60 8.36 2c7iA1 GLU 194 HA 0.01 0.11 0.56 -0.75 4.29 4.22 2c7iA1 GLU 194 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 2c7iA1 GLU 194 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 2c7iA1 GLU 194 HG2 0.00 0.01 0.05 -0.04 2.34 2.35 2c7iA1 GLU 194 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 2c7iA1 ARG 195 H 0.02 0.11 -0.30 -0.55 8.46 7.74 2c7iA1 ARG 195 HA 0.03 0.29 0.93 -0.75 4.34 4.84 2c7iA1 ARG 195 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 2c7iA1 ARG 195 HB3 0.03 -0.01 0.18 -0.04 1.80 1.95 2c7iA1 ARG 195 HG2 0.01 -0.09 -0.17 -0.04 1.67 1.39 2c7iA1 ARG 195 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2c7iA1 ARG 195 HD2 0.02 0.19 -0.18 -0.04 3.22 3.21 2c7iA1 ARG 195 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 2c7iA1 VAL 196 H 0.03 0.24 -0.15 -0.55 8.24 7.81 2c7iA1 VAL 196 HA 0.06 0.22 1.01 -0.75 4.13 4.66 2c7iA1 VAL 196 HB 0.06 0.02 0.06 -0.04 2.12 2.22 2c7iA1 VAL 196 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2c7iA1 VAL 196 HG23 0.04 -0.03 -0.02 -0.04 0.95 0.90 2c7iA1 ALA 197 H 0.11 0.72 0.27 -0.55 8.40 8.95 2c7iA1 ALA 197 HA 0.05 0.07 0.41 -0.75 4.34 4.12 2c7iA1 ALA 197 HB3 0.12 0.02 -0.05 -0.04 1.41 1.46 2c7iA1 ASN 198 H 0.05 0.14 0.14 -0.55 8.53 8.31 2c7iA1 ASN 198 HA 0.10 0.21 0.67 -0.75 4.76 4.98 2c7iA1 ASN 198 HB2 0.05 -0.00 0.08 -0.04 2.88 2.96 2c7iA1 ASN 198 HB3 0.09 0.19 -0.02 -0.04 2.79 3.01 2c7iA1 ASN 198 HD21 0.07 0.39 -0.06 -0.04 7.03 7.39 2c7iA1 ASN 198 HD22 0.05 0.02 -0.05 -0.04 7.74 7.73 2c7iA1 VAL 199 H 0.12 0.79 0.50 -0.55 8.24 9.10 2c7iA1 VAL 199 HA 0.25 0.07 0.54 -0.75 4.13 4.24 2c7iA1 VAL 199 HB 0.09 -0.07 0.27 -0.04 2.12 2.36 2c7iA1 VAL 199 HG13 0.07 0.00 -0.07 -0.04 0.97 0.93 2c7iA1 VAL 199 HG23 0.07 0.05 0.06 -0.04 0.95 1.10 2c7iA1 THR 200 H 0.11 0.36 -0.01 -0.55 8.28 8.18 2c7iA1 THR 200 HA 0.08 0.46 0.55 -0.75 4.39 4.72 2c7iA1 THR 200 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 2c7iA1 THR 200 HG23 0.09 -0.01 0.12 -0.04 1.22 1.37 2c7iA1 ASP 201 H 0.04 0.29 -0.45 -0.55 8.40 7.74 2c7iA1 ASP 201 HA -0.11 0.04 0.58 -0.75 4.63 4.38 2c7iA1 ASP 201 HB2 -0.33 0.25 0.11 -0.04 2.71 2.69 2c7iA1 ASP 201 HB3 -0.46 0.00 0.08 -0.04 2.70 2.29 2c7iA1 PHE 202 H 0.15 0.39 -0.30 -0.55 8.34 8.03 2c7iA1 PHE 202 HA 0.02 0.12 0.75 -0.75 4.62 4.76 2c7iA1 PHE 202 HB2 0.02 0.11 0.18 -0.04 3.15 3.42 2c7iA1 PHE 202 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.00 2c7iA1 PHE 202 HD2 0.02 0.06 0.01 -0.04 7.28 7.33 2c7iA1 PHE 202 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 2c7iA1 PHE 202 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2c7iA1 VAL 203 H 0.17 0.44 0.26 -0.55 8.24 8.56 2c7iA1 VAL 203 HA 0.07 0.18 0.87 -0.75 4.13 4.50 2c7iA1 VAL 203 HB 0.05 0.02 -0.00 -0.04 2.12 2.15 2c7iA1 VAL 203 HG13 0.09 0.01 -0.34 -0.04 0.97 0.68 2c7iA1 VAL 203 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.82 2c7iA1 ASP 204 H 0.03 0.19 0.08 -0.55 8.40 8.16 2c7iA1 ASP 204 HA 0.02 0.13 0.61 -0.75 4.63 4.63 2c7iA1 ASP 204 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 2c7iA1 ASP 204 HB3 0.01 0.00 0.23 -0.04 2.70 2.90 2c7iA1 VAL 205 H 0.03 0.34 0.17 -0.55 8.24 8.24 2c7iA1 VAL 205 HA 0.01 0.20 0.99 -0.75 4.13 4.57 2c7iA1 VAL 205 HB 0.01 -0.08 0.03 -0.04 2.12 2.03 2c7iA1 VAL 205 HG13 0.02 0.01 -0.30 -0.04 0.97 0.66 2c7iA1 VAL 205 HG23 0.04 0.02 -0.20 -0.04 0.95 0.77 2c7iA1 SER 206 H -0.00 0.11 0.17 -0.55 8.46 8.20 2c7iA1 SER 206 HA 0.02 0.26 0.86 -0.75 4.49 4.87 2c7iA1 SER 206 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 2c7iA1 SER 206 HB3 -0.01 0.15 0.09 -0.04 3.93 4.12 2c7iA1 ILE 207 H 0.07 0.23 0.16 -0.55 8.25 8.16 2c7iA1 ILE 207 HA 0.00 0.11 0.47 -0.75 4.18 4.01 2c7iA1 ILE 207 HB 0.07 0.00 0.16 -0.04 1.89 2.08 2c7iA1 ILE 207 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2c7iA1 ILE 207 HG13 0.10 0.01 0.05 -0.04 1.21 1.33 2c7iA1 ILE 207 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.69 2c7iA1 ILE 207 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.61 2c7iA1 ASP 208 H -0.03 0.09 -0.16 -0.55 8.40 7.76 2c7iA1 ASP 208 HA -0.12 0.12 0.48 -0.75 4.63 4.35 2c7iA1 ASP 208 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.65 2c7iA1 ASP 208 HB3 -0.06 0.08 -0.05 -0.04 2.70 2.63 2c7iA1 GLU 209 H -0.04 0.06 -0.28 -0.55 8.60 7.79 2c7iA1 GLU 209 HA -0.06 0.12 0.59 -0.75 4.29 4.19 2c7iA1 GLU 209 HB2 -0.02 0.02 0.16 -0.04 2.09 2.21 2c7iA1 GLU 209 HB3 -0.02 0.11 0.05 -0.04 1.99 2.09 2c7iA1 GLU 209 HG2 -0.03 0.08 0.03 -0.04 2.34 2.38 2c7iA1 GLU 209 HG3 -0.03 -0.14 0.05 -0.04 2.34 2.18 2c7iA1 VAL 210 H -0.05 0.37 -0.19 -0.55 8.24 7.82 2c7iA1 VAL 210 HA -0.05 0.11 0.48 -0.75 4.13 3.92 2c7iA1 VAL 210 HB -0.06 0.06 0.14 -0.04 2.12 2.22 2c7iA1 VAL 210 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 2c7iA1 VAL 210 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 2c7iA1 ARG 211 H -0.19 0.63 0.01 -0.55 8.46 8.35 2c7iA1 ARG 211 HA -0.58 0.04 0.43 -0.75 4.34 3.48 2c7iA1 ARG 211 HB2 -0.39 0.03 0.10 -0.04 1.90 1.59 2c7iA1 ARG 211 HB3 -0.34 0.07 0.10 -0.04 1.80 1.59 2c7iA1 ARG 211 HG2 -0.95 -0.01 -0.30 -0.04 1.67 0.37 2c7iA1 ARG 211 HG3 -1.95 -0.00 -0.03 -0.04 1.67 -0.36 2c7iA1 ARG 211 HD2 -0.41 -0.00 -0.08 -0.04 3.22 2.69 2c7iA1 ARG 211 HD3 -0.32 -0.02 -0.06 -0.04 3.22 2.78 2c7iA1 ASN 212 H -0.19 0.43 -0.36 -0.55 8.53 7.87 2c7iA1 ASN 212 HA -0.16 0.00 0.42 -0.75 4.76 4.27 2c7iA1 ASN 212 HB2 -0.09 0.07 0.18 -0.04 2.88 3.01 2c7iA1 ASN 212 HB3 -0.07 -0.01 0.02 -0.04 2.79 2.69 2c7iA1 ASN 212 HD21 -0.07 -0.09 -0.03 -0.04 7.03 6.80 2c7iA1 ASN 212 HD22 -0.06 -0.05 -0.04 -0.04 7.74 7.55 2c7iA1 ALA 213 H -0.09 0.49 -0.17 -0.55 8.40 8.10 2c7iA1 ALA 213 HA -0.02 0.02 0.52 -0.75 4.34 4.11 2c7iA1 ALA 213 HB3 -0.03 0.09 0.11 -0.04 1.41 1.54 2c7iA1 LEU 214 H -0.09 0.60 -0.15 -0.55 8.37 8.18 2c7iA1 LEU 214 HA 0.14 0.02 0.52 -0.75 4.35 4.27 2c7iA1 LEU 214 HB2 -0.11 0.10 0.08 -0.04 1.64 1.68 2c7iA1 LEU 214 HB3 -0.17 -0.05 -0.06 -0.04 1.64 1.31 2c7iA1 LEU 214 HG -0.11 0.10 -0.02 -0.04 1.64 1.57 2c7iA1 LEU 214 HD13 -0.68 -0.03 -0.14 -0.04 0.93 0.03 2c7iA1 LEU 214 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.86 2c7iA1 ILE 215 H -0.07 0.58 -0.11 -0.55 8.25 8.10 2c7iA1 ILE 215 HA 0.10 0.00 0.50 -0.75 4.18 4.03 2c7iA1 ILE 215 HB -0.03 0.11 0.15 -0.04 1.89 2.08 2c7iA1 ILE 215 HG12 0.17 -0.06 -0.03 -0.04 1.49 1.53 2c7iA1 ILE 215 HG13 -0.31 0.27 0.04 -0.04 1.21 1.18 2c7iA1 ILE 215 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.85 2c7iA1 ILE 215 HD13 -0.16 -0.03 -0.08 -0.04 0.88 0.56 2c7iA1 ARG 216 H 0.03 0.50 -0.17 -0.55 8.46 8.28 2c7iA1 ARG 216 HA 0.08 0.01 0.49 -0.75 4.34 4.16 2c7iA1 ARG 216 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 2c7iA1 ARG 216 HB3 0.02 0.14 0.21 -0.04 1.80 2.13 2c7iA1 ARG 216 HG2 0.02 -0.00 -0.16 -0.04 1.67 1.48 2c7iA1 ARG 216 HG3 0.03 -0.05 0.06 -0.04 1.67 1.67 2c7iA1 ARG 216 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2c7iA1 ARG 216 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2c7iA1 GLY 217 H 0.08 0.75 0.06 -0.55 8.43 8.78 2c7iA1 GLY 217 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 2c7iA1 GLY 217 HA3 0.05 0.08 0.30 -0.51 4.01 3.94 2c7iA1 PHE 218 H 0.41 0.60 -0.18 -0.55 8.34 8.61 2c7iA1 PHE 218 HA 0.02 -0.00 0.56 -0.75 4.62 4.45 2c7iA1 PHE 218 HB2 0.02 0.21 0.14 -0.04 3.15 3.48 2c7iA1 PHE 218 HB3 0.13 -0.05 -0.06 -0.04 3.06 3.03 2c7iA1 PHE 218 HD2 0.01 0.07 -0.03 -0.04 7.28 7.29 2c7iA1 PHE 218 HE2 -0.02 -0.04 -0.14 -0.04 7.38 7.14 2c7iA1 PHE 218 HZ 0.18 -0.01 -0.11 -0.04 7.32 7.35 2c7iA1 SER 219 H 0.28 0.61 -0.10 -0.55 8.46 8.70 2c7iA1 SER 219 HA 0.24 0.05 0.55 -0.75 4.49 4.58 2c7iA1 SER 219 HB2 0.13 0.04 0.27 -0.04 3.95 4.35 2c7iA1 SER 219 HB3 0.11 -0.02 0.12 -0.04 3.93 4.10 2c7iA1 GLU 220 H 0.03 0.70 -0.01 -0.55 8.60 8.77 2c7iA1 GLU 220 HA -0.10 0.01 0.40 -0.75 4.29 3.85 2c7iA1 GLU 220 HB2 -0.05 0.06 0.09 -0.04 2.09 2.15 2c7iA1 GLU 220 HB3 -0.07 -0.05 0.01 -0.04 1.99 1.84 2c7iA1 GLU 220 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 2c7iA1 GLU 220 HG3 0.01 0.22 0.13 -0.04 2.34 2.66 2c7iA1 THR 221 H -0.11 0.49 -0.21 -0.55 8.28 7.90 2c7iA1 THR 221 HA -0.22 0.04 0.47 -0.75 4.39 3.92 2c7iA1 THR 221 HB -0.25 0.01 0.20 -0.04 4.32 4.24 2c7iA1 THR 221 HG23 -0.19 -0.04 -0.15 -0.04 1.22 0.80 2c7iA1 LEU 222 H -0.09 0.62 -0.04 -0.55 8.37 8.32 2c7iA1 LEU 222 HA -0.04 0.06 0.58 -0.75 4.35 4.20 2c7iA1 LEU 222 HB2 0.10 0.11 -0.01 -0.04 1.64 1.81 2c7iA1 LEU 222 HB3 0.05 -0.08 0.03 -0.04 1.64 1.60 2c7iA1 LEU 222 HG -0.05 0.03 0.07 -0.04 1.64 1.64 2c7iA1 LEU 222 HD13 0.27 -0.03 -0.08 -0.04 0.93 1.04 2c7iA1 LEU 222 HD23 -0.13 -0.01 -0.15 -0.04 0.89 0.56 2c7iA1 HIS 223 H -0.33 0.19 -0.56 -0.55 8.41 7.16 2c7iA1 HIS 223 HA -0.01 0.06 0.29 -0.75 4.63 4.21 2c7iA1 HIS 223 HB2 -0.03 0.09 0.13 -0.04 3.26 3.43 2c7iA1 HIS 223 HB3 -0.02 -0.07 0.15 -0.04 3.20 3.21 2c7iA1 HIS 223 HD2 -0.02 -0.00 -0.22 -0.04 6.97 6.68 2c7iA1 HIS 223 HE1 -0.01 -0.09 0.02 -0.04 7.75 7.62 2c7iA1 ILE 224 H -0.04 0.46 0.11 -0.55 8.25 8.23 2c7iA1 ILE 224 HA -0.14 0.36 0.86 -0.75 4.18 4.51 2c7iA1 ILE 224 HB -0.52 -0.08 -0.11 -0.04 1.89 1.14 2c7iA1 ILE 224 HG12 -0.12 0.07 -0.24 -0.04 1.49 1.15 2c7iA1 ILE 224 HG13 -0.05 0.13 -0.79 -0.04 1.21 0.46 2c7iA1 ILE 224 HG23 -0.77 -0.04 -0.41 -0.04 0.93 -0.34 2c7iA1 ILE 224 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.66 2c7iA1 ASP 225 H -0.13 1.02 0.29 -0.55 8.40 9.03 2c7iA1 ASP 225 HA -0.02 0.00 0.83 -0.75 4.63 4.69 2c7iA1 ASP 225 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 2c7iA1 ASP 225 HB3 -0.04 0.00 0.17 -0.04 2.70 2.79 2c7iA1 PHE 226 H 0.13 0.28 -0.03 -0.55 8.34 8.17 2c7iA1 PHE 226 HA 0.05 0.03 0.38 -0.75 4.62 4.32 2c7iA1 PHE 226 HB2 0.07 0.02 0.05 -0.04 3.15 3.25 2c7iA1 PHE 226 HB3 0.07 -0.03 -0.20 -0.04 3.06 2.86 2c7iA1 PHE 226 HD2 0.07 0.03 -0.26 -0.04 7.28 7.09 2c7iA1 PHE 226 HE2 0.10 0.02 -0.40 -0.04 7.38 7.06 2c7iA1 PHE 226 HZ 0.10 0.01 -0.23 -0.04 7.32 7.17 2c7iA1 ARG 227 H 0.15 0.70 0.28 -0.55 8.46 9.03 2c7iA1 ARG 227 HA 0.08 0.11 0.88 -0.75 4.34 4.66 2c7iA1 ARG 227 HB2 0.05 0.06 0.13 -0.04 1.90 2.10 2c7iA1 ARG 227 HB3 0.04 -0.01 0.09 -0.04 1.80 1.88 2c7iA1 ARG 227 HG2 0.05 0.05 -0.31 -0.04 1.67 1.42 2c7iA1 ARG 227 HG3 0.03 0.16 -0.10 -0.04 1.67 1.71 2c7iA1 ARG 227 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 2c7iA1 ARG 227 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2c7iA1 GLU 228 H 0.05 0.11 0.16 -0.55 8.60 8.38 2c7iA1 GLU 228 HA 0.06 0.18 0.58 -0.75 4.29 4.36 2c7iA1 GLU 228 HB2 0.03 -0.03 0.18 -0.04 2.09 2.24 2c7iA1 GLU 228 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 2c7iA1 GLU 228 HG2 0.03 0.12 0.16 -0.04 2.34 2.61 2c7iA1 GLU 228 HG3 0.03 -0.02 0.10 -0.04 2.34 2.41 2c7iA1 ASP 229 H 0.04 0.65 0.42 -0.55 8.40 8.97 2c7iA1 ASP 229 HA 0.02 0.10 0.66 -0.75 4.63 4.66 2c7iA1 ASP 229 HB2 0.05 0.12 -0.13 -0.04 2.71 2.71 2c7iA1 ASP 229 HB3 0.05 -0.07 -0.06 -0.04 2.70 2.57 2c7iA1 THR 230 H 0.01 0.18 0.16 -0.55 8.28 8.08 2c7iA1 THR 230 HA -0.02 0.15 0.83 -0.75 4.39 4.59 2c7iA1 THR 230 HB -0.03 -0.03 0.15 -0.04 4.32 4.37 2c7iA1 THR 230 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.06 2c7iA1 ILE 231 H -0.05 0.09 0.10 -0.55 8.25 7.84 2c7iA1 ILE 231 HA 0.00 0.11 0.54 -0.75 4.18 4.09 2c7iA1 ILE 231 HB 0.02 -0.06 0.03 -0.04 1.89 1.84 2c7iA1 ILE 231 HG12 -0.10 -0.03 0.06 -0.04 1.49 1.39 2c7iA1 ILE 231 HG13 -0.01 0.03 -0.13 -0.04 1.21 1.06 2c7iA1 ILE 231 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.79 2c7iA1 ILE 231 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.73 2c7iA1 THR 232 H 0.02 0.08 0.16 -0.55 8.28 7.99 2c7iA1 THR 232 HA 0.00 0.25 0.63 -0.75 4.39 4.53 2c7iA1 THR 232 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 2c7iA1 THR 232 HG23 0.00 0.06 0.05 -0.04 1.22 1.30 2c7iA1 GLU 233 H 0.00 0.24 0.17 -0.55 8.60 8.47 2c7iA1 GLU 233 HA 0.01 0.13 0.46 -0.75 4.29 4.13 2c7iA1 GLU 233 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 2c7iA1 GLU 233 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 2c7iA1 GLU 233 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 2c7iA1 GLU 233 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2c7iA1 LYS 234 H 0.00 0.09 -0.10 -0.55 8.42 7.86 2c7iA1 LYS 234 HA 0.00 0.13 0.50 -0.75 4.32 4.20 2c7iA1 GLU 235 H 0.02 0.00 -0.27 -0.55 8.60 7.80 2c7iA1 GLU 235 HA 0.03 0.16 0.41 -0.75 4.29 4.13 2c7iA1 GLU 235 HB2 0.04 -0.10 0.11 -0.04 2.09 2.09 2c7iA1 GLU 235 HB3 0.06 0.04 -0.10 -0.04 1.99 1.96 2c7iA1 GLU 235 HG2 0.05 0.12 -0.08 -0.04 2.34 2.39 2c7iA1 GLU 235 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 2c7iA1 GLU 236 H 0.05 0.67 -0.13 -0.55 8.60 8.64 2c7iA1 GLU 236 HA 0.17 0.01 0.40 -0.75 4.29 4.11 2c7iA1 GLU 236 HB2 0.06 0.08 0.02 -0.04 2.09 2.21 2c7iA1 GLU 236 HB3 0.04 0.06 0.14 -0.04 1.99 2.19 2c7iA1 GLU 236 HG2 0.04 0.02 -0.05 -0.04 2.34 2.31 2c7iA1 GLU 236 HG3 0.04 -0.01 -0.22 -0.04 2.34 2.11 2c7iA1 SER 237 H 0.02 0.68 -0.15 -0.55 8.46 8.46 2c7iA1 SER 237 HA -0.00 -0.02 0.25 -0.75 4.49 3.97 2c7iA1 SER 237 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.88 2c7iA1 SER 237 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 2c7iA1 LEU 238 H -0.00 0.53 -0.23 -0.55 8.37 8.13 2c7iA1 LEU 238 HA -0.02 0.03 0.58 -0.75 4.35 4.18 2c7iA1 LEU 238 HB2 -0.02 0.04 0.10 -0.04 1.64 1.73 2c7iA1 LEU 238 HB3 -0.01 0.07 0.12 -0.04 1.64 1.78 2c7iA1 LEU 238 HG -0.04 -0.05 -0.22 -0.04 1.64 1.29 2c7iA1 LEU 238 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 2c7iA1 LEU 238 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.80 2c7iA1 ALA 239 H -0.02 0.63 -0.17 -0.55 8.40 8.29 2c7iA1 ALA 239 HA -0.13 0.01 0.30 -0.75 4.34 3.76 2c7iA1 ALA 239 HB3 -0.27 0.03 0.04 -0.04 1.41 1.17 2c7iA1 ARG 240 H -0.07 0.68 -0.07 -0.55 8.46 8.45 2c7iA1 ARG 240 HA -0.05 -0.02 0.40 -0.75 4.34 3.91 2c7iA1 ARG 240 HB2 -0.02 0.11 0.09 -0.04 1.90 2.04 2c7iA1 ARG 240 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 2c7iA1 ARG 240 HG2 -0.07 -0.05 -0.01 -0.04 1.67 1.50 2c7iA1 ARG 240 HG3 -0.05 0.12 -0.03 -0.04 1.67 1.67 2c7iA1 ARG 240 HD2 -0.00 -0.00 -0.10 -0.04 3.22 3.07 2c7iA1 ARG 240 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2c7iA1 GLU 241 H -0.02 0.58 -0.21 -0.55 8.60 8.40 2c7iA1 GLU 241 HA -0.01 -0.00 0.48 -0.75 4.29 4.00 2c7iA1 GLU 241 HB2 -0.02 0.02 0.12 -0.04 2.09 2.18 2c7iA1 GLU 241 HB3 -0.03 0.13 0.21 -0.04 1.99 2.26 2c7iA1 GLU 241 HG2 -0.04 -0.00 -0.27 -0.04 2.34 1.99 2c7iA1 GLU 241 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 2c7iA1 LEU 242 H -0.03 0.72 -0.08 -0.55 8.37 8.43 2c7iA1 LEU 242 HA -0.07 0.04 0.49 -0.75 4.35 4.05 2c7iA1 LEU 242 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 2c7iA1 LEU 242 HB3 0.15 -0.09 0.02 -0.04 1.64 1.69 2c7iA1 LEU 242 HG -0.04 0.17 0.00 -0.04 1.64 1.73 2c7iA1 LEU 242 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2c7iA1 LEU 242 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.71 2c7iA1 PHE 243 H 0.09 0.67 -0.09 -0.55 8.34 8.46 2c7iA1 PHE 243 HA 0.03 -0.09 0.52 -0.75 4.62 4.33 2c7iA1 PHE 243 HB2 -0.17 -0.00 0.10 -0.04 3.15 3.04 2c7iA1 PHE 243 HB3 -0.10 0.14 0.16 -0.04 3.06 3.22 2c7iA1 PHE 243 HD2 -0.05 0.06 -0.27 -0.04 7.28 6.98 2c7iA1 PHE 243 HE2 -0.01 -0.03 -0.13 -0.04 7.38 7.17 2c7iA1 PHE 243 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 2c7iA1 ASP 244 H 0.08 0.72 -0.04 -0.55 8.40 8.61 2c7iA1 ASP 244 HA -0.13 -0.01 0.28 -0.75 4.63 4.02 2c7iA1 ASP 244 HB2 -0.00 0.07 0.19 -0.04 2.71 2.93 2c7iA1 ASP 244 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.58 2c7iA1 LYS 245 H -0.08 0.59 -0.14 -0.55 8.42 8.23 2c7iA1 LYS 245 HA -0.09 0.11 0.61 -0.75 4.32 4.20 2c7iA1 LYS 246 H -0.21 0.33 -0.25 -0.55 8.42 7.74 2c7iA1 LYS 246 HA -0.24 0.17 1.08 -0.75 4.32 4.57 2c7iA1 LYS 246 HB2 -0.40 -0.04 -0.10 -0.04 1.87 1.28 2c7iA1 LYS 246 HB3 -0.72 0.03 0.19 -0.04 1.79 1.24 2c7iA1 LYS 246 HG2 -2.24 -0.01 -0.16 -0.04 1.46 -1.00 2c7iA1 LYS 246 HG3 -0.48 -0.01 0.03 -0.04 1.46 0.96 2c7iA1 LYS 246 HD2 -1.16 0.02 -0.05 -0.04 1.69 0.46 2c7iA1 LYS 246 HD3 -0.49 -0.00 -0.05 -0.04 1.68 1.10 2c7iA1 LYS 246 HE2 -0.71 -0.02 -0.02 -0.04 2.99 2.20 2c7iA1 LYS 246 HE3 -2.17 0.00 -0.08 -0.04 2.99 0.71 2c7iA1 TYR 247 H -0.20 0.54 0.28 -0.55 8.29 8.36 2c7iA1 TYR 247 HA -0.23 0.07 0.25 -0.75 4.56 3.90 2c7iA1 TYR 247 HB2 -0.07 -0.06 0.07 -0.04 3.06 2.95 2c7iA1 TYR 247 HB3 0.06 -0.03 0.04 -0.04 2.98 3.01 2c7iA1 TYR 247 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.02 2c7iA1 TYR 247 HE2 0.06 0.03 -0.01 -0.04 6.85 6.89 2c7iA1 SER 248 H -0.48 0.55 -0.12 -0.55 8.46 7.87 2c7iA1 SER 248 HA -0.30 0.02 0.64 -0.75 4.49 4.10 2c7iA1 SER 248 HB2 -0.51 -0.09 0.08 -0.04 3.95 3.40 2c7iA1 SER 248 HB3 -1.97 -0.08 -0.03 -0.04 3.93 1.82 2c7iA1 THR 249 H -0.08 0.53 -0.35 -0.55 8.28 7.83 2c7iA1 THR 249 HA -0.04 0.19 0.84 -0.75 4.39 4.63 2c7iA1 THR 249 HB -0.01 -0.17 0.14 -0.04 4.32 4.24 2c7iA1 THR 249 HG23 -0.09 0.04 -0.18 -0.04 1.22 0.95 2c7iA1 GLU 250 H 0.00 0.17 0.19 -0.55 8.60 8.41 2c7iA1 GLU 250 HA 0.01 0.10 0.67 -0.75 4.29 4.33 2c7iA1 GLU 250 HB2 -0.00 0.01 0.17 -0.04 2.09 2.23 2c7iA1 GLU 250 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2c7iA1 GLU 250 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2c7iA1 GLU 250 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.31 2c7iA1 GLU 251 H 0.01 0.11 0.01 -0.55 8.60 8.18 2c7iA1 GLU 251 HA -0.01 0.03 0.53 -0.75 4.29 4.08 2c7iA1 GLU 251 HB2 0.03 -0.07 0.09 -0.04 2.09 2.11 2c7iA1 GLU 251 HB3 0.02 0.18 0.05 -0.04 1.99 2.20 2c7iA1 GLU 251 HG2 0.00 0.19 0.03 -0.04 2.34 2.52 2c7iA1 GLU 251 HG3 -0.00 -0.10 -0.11 -0.04 2.34 2.08 2c7iA1 TRP 252 H 0.16 0.08 -0.31 -0.55 7.97 7.36 2c7iA1 TRP 252 HA -0.12 0.12 0.44 -0.75 4.62 4.30 2c7iA1 TRP 252 HB2 -0.16 -0.04 0.06 -0.04 3.23 3.05 2c7iA1 TRP 252 HB3 -0.14 0.19 0.10 -0.04 3.23 3.34 2c7iA1 TRP 252 HD1 -0.11 0.06 -0.06 -0.04 7.22 7.07 2c7iA1 TRP 252 HE1 -0.12 0.34 -0.00 -0.04 10.20 10.37 2c7iA1 TRP 252 HE3 -0.14 -0.01 -0.03 -0.04 7.59 7.37 2c7iA1 TRP 252 HZ2 0.02 -0.06 -0.50 -0.04 7.44 6.85 2c7iA1 TRP 252 HZ3 0.08 -0.01 -0.05 -0.04 7.13 7.11 2c7iA1 TRP 252 HH2 0.35 -0.01 -0.12 -0.04 7.19 7.37 2c7iA1 ASN 253 H 0.07 0.32 -0.14 -0.55 8.53 8.23 2c7iA1 ASN 253 HA -0.37 0.03 0.21 -0.75 4.76 3.88 2c7iA1 ASN 253 HB2 0.03 0.02 0.15 -0.04 2.88 3.04 2c7iA1 ASN 253 HB3 -0.01 -0.06 -0.08 -0.04 2.79 2.59 2c7iA1 ASN 253 HD21 0.26 0.51 0.20 -0.04 7.03 7.96 2c7iA1 ASN 253 HD22 0.14 0.33 0.02 -0.04 7.74 8.18 2c7iA1 MET 254 H -0.08 0.55 -0.04 -0.55 8.47 8.36 2c7iA1 MET 254 HA -0.10 0.07 0.75 -0.75 4.52 4.49 2c7iA1 MET 254 HB2 -0.04 0.10 0.06 -0.04 2.15 2.23 2c7iA1 MET 254 HB3 -0.05 -0.09 0.07 -0.04 2.03 1.92 2c7iA1 MET 254 HG2 -0.03 0.00 -0.04 -0.04 2.63 2.52 2c7iA1 MET 254 HG3 -0.02 -0.04 -0.00 -0.04 2.56 2.46 2c7iA1 MET 254 HE3 -0.03 -0.03 0.01 -0.04 2.10 2.01 2c7iA1 GLY 255 H -0.14 0.25 -0.36 -0.55 8.43 7.63 2c7iA1 GLY 255 HA2 -0.16 0.22 0.32 -0.51 4.01 3.89 2c7iA1 GLY 255 HA3 -0.15 0.00 0.48 -0.51 4.01 3.84 2c7iA1 LEU 256 H -0.05 0.07 -0.05 -0.55 8.37 7.80 2c7iA1 LEU 256 HA -0.03 0.05 0.47 -0.75 4.35 4.08 2c7iA1 LEU 257 H -0.02 0.01 0.09 -0.55 8.37 7.90 2c7iA1 LEU 257 HA -0.01 0.21 0.52 -0.75 4.35 4.31 2c7iA1 LEU 257 HB2 -0.01 -0.15 0.22 -0.04 1.64 1.66 2c7iA1 LEU 257 HB3 -0.01 0.09 0.09 -0.04 1.64 1.77 2c7iA1 LEU 257 HG -0.02 0.05 0.04 -0.04 1.64 1.66 2c7iA1 LEU 257 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2c7iA1 LEU 257 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2c7iA1 ARG 258 H -0.01 -0.01 0.03 -0.55 8.46 7.92 2c7iA1 ARG 258 HA -0.01 0.02 0.22 -0.75 4.34 3.82