============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 12 1.040 -3.564 -10.934 -5.440 -99.200 -91.000 TRP6 12 1.020 -4.545 -11.090 -7.585 -99.200 -91.000 TYR 20 0.840 1.331 7.584 8.628 -99.200 -91.000 TRP 26 1.040 8.729 2.864 9.646 -99.200 -91.000 TRP6 26 1.020 9.229 4.480 7.999 -99.200 -91.000 HIS 28 0.900 -1.459 -0.236 4.359 -99.200 -91.000 TRP 39 1.040 10.849 4.744 -11.384 -99.200 -91.000 TRP6 39 1.020 10.227 6.987 -10.963 -99.200 -91.000 HIS 45 0.900 -6.438 9.184 -2.182 -99.200 -91.000 PHE 53 1.000 3.989 9.568 2.362 -99.200 -91.000 HIS 60 0.900 -0.100 -12.866 3.409 -99.200 -91.000 TYR 71 0.840 10.481 -3.978 6.263 -99.200 -91.000 HIS 80 0.900 -1.593 13.983 -14.491 -99.200 -91.000 TYR 82 0.840 -3.748 19.469 -16.372 -99.200 -91.000 TRP 83 1.040 -3.777 15.229 -6.316 -99.200 -91.000 TRP6 83 1.020 -5.822 14.055 -6.272 -99.200 -91.000 TYR 92 0.840 -6.388 15.065 -14.748 -99.200 -91.000 TYR 108 0.840 7.264 -15.248 -1.201 -99.200 -91.000 TYR 128 0.840 -10.231 -12.206 -7.638 -99.200 -91.000 TRP 132 1.040 -1.914 -5.695 4.024 -99.200 -91.000 TRP6 132 1.020 -0.491 -5.249 2.187 -99.200 -91.000 TYR 149 0.840 -15.226 -11.916 -9.649 -99.200 -91.000 TYR 155 0.840 -18.329 7.840 -18.849 -99.200 -91.000 TYR 163 0.840 -24.805 1.803 -11.070 -99.200 -91.000 TRP 164 1.040 -19.509 6.041 -7.937 -99.200 -91.000 TRP6 164 1.020 -18.839 7.189 -5.985 -99.200 -91.000 HIS 193 0.900 -3.815 -7.188 -8.667 -99.200 -91.000 TYR 200 0.840 -5.946 -12.327 -12.444 -99.200 -91.000 HIS 203 0.900 -6.861 -3.832 -17.283 -99.200 -91.000 PHE 208 1.000 -14.008 8.623 -6.538 -99.200 -91.000 PHE 223 1.000 -10.733 0.148 -8.247 -99.200 -91.000 TYR 229 0.840 -3.983 9.106 -15.729 -99.200 -91.000 TRP 232 1.040 2.051 11.739 -15.759 -99.200 -91.000 TRP6 232 1.020 2.083 10.533 -13.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2de9A1 VAL 1 HA 0.03 -0.05 0.13 -0.75 4.13 3.48 2de9A1 VAL 1 HB -0.01 -0.02 -0.17 -0.04 2.12 1.87 2de9A1 VAL 1 HG13 0.02 -0.02 -0.50 -0.04 0.97 0.43 2de9A1 VAL 1 HG23 -0.03 -0.03 -0.31 -0.04 0.95 0.53 2de9A1 VAL 2 H 0.03 0.45 0.01 -0.55 8.24 8.19 2de9A1 VAL 2 HA 0.03 0.26 0.64 -0.75 4.13 4.31 2de9A1 VAL 2 HB 0.03 -0.13 -0.09 -0.04 2.12 1.89 2de9A1 VAL 2 HG13 0.03 0.08 -0.03 -0.04 0.97 1.01 2de9A1 VAL 2 HG23 0.04 -0.05 -0.46 -0.04 0.95 0.44 2de9A1 GLY 3 H 0.03 0.22 0.22 -0.55 8.43 8.35 2de9A1 GLY 3 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 2de9A1 GLY 3 HA3 0.04 0.08 0.40 -0.51 4.01 4.02 2de9A1 GLY 4 H 0.03 0.12 -0.30 -0.55 8.43 7.74 2de9A1 GLY 4 HA2 0.07 0.13 0.78 -0.51 4.01 4.48 2de9A1 GLY 4 HA3 0.04 0.00 0.11 -0.51 4.01 3.65 2de9A1 THR 5 H 0.06 0.62 0.41 -0.55 8.28 8.82 2de9A1 THR 5 HA 0.04 0.14 0.80 -0.75 4.39 4.62 2de9A1 THR 5 HB 0.04 -0.00 0.08 -0.04 4.32 4.40 2de9A1 THR 5 HG23 0.06 0.01 -0.12 -0.04 1.22 1.12 2de9A1 GLU 6 H 0.04 0.10 0.12 -0.55 8.60 8.31 2de9A1 GLU 6 HA 0.02 0.22 0.57 -0.75 4.29 4.35 2de9A1 GLU 6 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 2de9A1 GLU 6 HB3 0.06 -0.06 0.10 -0.04 1.99 2.05 2de9A1 GLU 6 HG2 0.17 0.26 -0.21 -0.04 2.34 2.52 2de9A1 GLU 6 HG3 0.05 0.01 -0.04 -0.04 2.34 2.33 2de9A1 ALA 7 H 0.06 0.63 0.29 -0.55 8.40 8.82 2de9A1 ALA 7 HA 0.08 0.00 0.47 -0.75 4.34 4.14 2de9A1 ALA 7 HB3 0.21 -0.01 -0.06 -0.04 1.41 1.51 2de9A1 GLN 8 H -0.07 0.06 0.15 -0.55 8.47 8.06 2de9A1 GLN 8 HA -0.06 0.11 0.44 -0.75 4.36 4.10 2de9A1 GLN 8 HB2 -0.19 -0.06 0.10 -0.04 2.15 1.96 2de9A1 GLN 8 HB3 -0.12 -0.03 0.06 -0.04 2.02 1.90 2de9A1 GLN 8 HG2 -0.06 0.06 0.04 -0.04 2.40 2.39 2de9A1 GLN 8 HG3 -0.10 0.02 0.08 -0.04 2.39 2.35 2de9A1 GLN 8 HE21 -0.09 0.02 -0.00 -0.04 6.97 6.85 2de9A1 GLN 8 HE22 -0.09 0.02 0.01 -0.04 7.69 7.59 2de9A1 ARG 9 H -0.19 0.14 0.13 -0.55 8.46 7.98 2de9A1 ARG 9 HA -0.16 0.18 0.35 -0.75 4.34 3.95 2de9A1 ARG 9 HB2 -0.15 0.04 0.08 -0.04 1.90 1.82 2de9A1 ARG 9 HB3 -0.87 0.01 0.08 -0.04 1.80 0.98 2de9A1 ARG 9 HG2 -0.12 -0.06 0.07 -0.04 1.67 1.52 2de9A1 ARG 9 HG3 0.11 0.03 -0.14 -0.04 1.67 1.63 2de9A1 ARG 9 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2de9A1 ARG 9 HD3 -0.14 0.03 -0.03 -0.04 3.22 3.04 2de9A1 ASN 10 H -0.12 -0.02 -0.50 -0.55 8.53 7.34 2de9A1 ASN 10 HA -0.05 0.34 0.93 -0.75 4.76 5.22 2de9A1 ASN 10 HB2 -0.26 0.13 0.14 -0.04 2.88 2.86 2de9A1 ASN 10 HB3 -0.23 -0.02 -0.17 -0.04 2.79 2.33 2de9A1 ASN 10 HD21 -0.12 -0.01 -0.05 -0.04 7.03 6.80 2de9A1 ASN 10 HD22 -0.19 0.01 -0.04 -0.04 7.74 7.48 2de9A1 SER 11 H -0.27 0.32 -0.18 -0.55 8.46 7.78 2de9A1 SER 11 HA -0.59 0.13 0.54 -0.75 4.49 3.82 2de9A1 SER 11 HB2 -0.87 0.07 0.08 -0.04 3.95 3.20 2de9A1 SER 11 HB3 -1.85 0.01 -0.03 -0.04 3.93 2.02 2de9A1 TRP 12 H -0.18 0.15 -0.19 -0.55 7.97 7.20 2de9A1 TRP 12 HA -0.19 0.21 0.83 -0.75 4.62 4.71 2de9A1 TRP 12 HB2 -0.12 0.04 0.17 -0.04 3.23 3.29 2de9A1 TRP 12 HB3 -0.22 -0.03 0.09 -0.04 3.23 3.02 2de9A1 TRP 12 HD1 -0.18 0.06 -0.07 -0.04 7.22 6.99 2de9A1 TRP 12 HE1 -0.29 -0.02 -0.09 -0.04 10.20 9.76 2de9A1 TRP 12 HE3 -0.99 0.00 -0.04 -0.04 7.59 6.52 2de9A1 TRP 12 HZ2 -0.80 -0.02 -0.11 -0.04 7.44 6.47 2de9A1 TRP 12 HZ3 -1.00 -0.05 -0.08 -0.04 7.13 5.95 2de9A1 TRP 12 HH2 -0.94 -0.02 -0.10 -0.04 7.19 6.10 2de9A1 PRO 13 HA 0.11 0.25 0.34 -0.51 4.44 4.63 2de9A1 PRO 13 HB2 0.03 -0.15 -0.34 -0.04 2.28 1.77 2de9A1 PRO 13 HB3 -0.02 0.24 -0.18 -0.04 2.02 2.02 2de9A1 PRO 13 HG2 0.03 -0.02 -0.14 -0.04 2.03 1.85 2de9A1 PRO 13 HG3 -0.05 0.10 -0.10 -0.04 2.03 1.93 2de9A1 PRO 13 HD2 -0.06 0.17 -0.11 -0.04 3.68 3.64 2de9A1 PRO 13 HD3 -0.13 0.27 -0.52 -0.04 3.65 3.23 2de9A1 SER 14 H 0.18 0.01 -0.46 -0.55 8.46 7.65 2de9A1 SER 14 HA 0.11 0.34 0.86 -0.75 4.49 5.06 2de9A1 SER 14 HB2 0.12 -0.03 0.22 -0.04 3.95 4.22 2de9A1 SER 14 HB3 0.13 0.06 -0.28 -0.04 3.93 3.80 2de9A1 GLN 15 H 0.21 0.36 -0.08 -0.55 8.47 8.42 2de9A1 GLN 15 HA 0.16 0.15 0.71 -0.75 4.36 4.62 2de9A1 GLN 15 HB2 0.14 -0.10 0.16 -0.04 2.15 2.31 2de9A1 GLN 15 HB3 0.17 0.17 0.21 -0.04 2.02 2.53 2de9A1 GLN 15 HG2 -0.22 -0.05 -0.06 -0.04 2.40 2.02 2de9A1 GLN 15 HG3 0.31 0.07 -0.34 -0.04 2.39 2.39 2de9A1 GLN 15 HE21 0.16 -0.10 0.25 -0.04 6.97 7.24 2de9A1 GLN 15 HE22 0.38 0.38 0.24 -0.04 7.69 8.65 2de9A1 ILE 16 H 0.20 0.45 0.43 -0.55 8.25 8.79 2de9A1 ILE 16 HA 0.22 0.25 1.02 -0.75 4.18 4.92 2de9A1 ILE 16 HB 0.07 0.00 -0.06 -0.04 1.89 1.87 2de9A1 ILE 16 HG12 0.07 -0.05 -0.32 -0.04 1.49 1.15 2de9A1 ILE 16 HG13 0.11 0.02 -0.22 -0.04 1.21 1.07 2de9A1 ILE 16 HG23 0.09 0.03 -0.25 -0.04 0.93 0.76 2de9A1 ILE 16 HD13 0.07 -0.00 -0.77 -0.04 0.88 0.13 2de9A1 SER 17 H 0.06 0.51 0.30 -0.55 8.46 8.78 2de9A1 SER 17 HA 0.27 0.22 0.99 -0.75 4.49 5.22 2de9A1 SER 17 HB2 -0.88 0.00 -0.01 -0.04 3.95 3.03 2de9A1 SER 17 HB3 -0.25 -0.04 0.16 -0.04 3.93 3.76 2de9A1 LEU 18 H 0.01 0.80 0.30 -0.55 8.37 8.92 2de9A1 LEU 18 HA 0.02 0.18 0.81 -0.75 4.35 4.61 2de9A1 LEU 18 HB2 -0.02 0.01 -0.15 -0.04 1.64 1.43 2de9A1 LEU 18 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.58 2de9A1 LEU 18 HG 0.06 -0.01 -0.25 -0.04 1.64 1.40 2de9A1 LEU 18 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 2de9A1 LEU 18 HD23 -0.26 -0.01 -0.17 -0.04 0.89 0.41 2de9A1 GLN 19 H 0.10 0.73 0.36 -0.55 8.47 9.11 2de9A1 GLN 19 HA 0.10 0.21 1.08 -0.75 4.36 4.99 2de9A1 GLN 19 HB2 0.09 -0.04 -0.14 -0.04 2.15 2.02 2de9A1 GLN 19 HB3 0.12 -0.01 -0.26 -0.04 2.02 1.83 2de9A1 GLN 19 HG2 0.00 -0.04 -0.42 -0.04 2.40 1.90 2de9A1 GLN 19 HG3 -0.03 0.07 -0.53 -0.04 2.39 1.86 2de9A1 GLN 19 HE21 -0.10 0.03 -0.12 -0.04 6.97 6.74 2de9A1 GLN 19 HE22 -0.15 -0.04 -0.15 -0.04 7.69 7.31 2de9A1 TYR 20 H -0.14 0.53 0.31 -0.55 8.29 8.44 2de9A1 TYR 20 HA 0.18 0.39 1.14 -0.75 4.56 5.52 2de9A1 TYR 20 HB2 -0.28 -0.04 -0.01 -0.04 3.06 2.70 2de9A1 TYR 20 HB3 -0.04 -0.01 -0.16 -0.04 2.98 2.73 2de9A1 TYR 20 HD2 -0.00 0.12 -0.30 -0.04 7.15 6.93 2de9A1 TYR 20 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 2de9A1 ARG 21 H -0.13 0.51 0.31 -0.55 8.46 8.59 2de9A1 ARG 21 HA -1.05 0.15 0.60 -0.75 4.34 3.28 2de9A1 ARG 21 HB2 -1.15 0.03 0.13 -0.04 1.90 0.86 2de9A1 ARG 21 HB3 -0.41 -0.09 0.23 -0.04 1.80 1.48 2de9A1 ARG 21 HG2 -0.47 -0.09 -0.10 -0.04 1.67 0.97 2de9A1 ARG 21 HG3 -1.14 0.10 -0.04 -0.04 1.67 0.55 2de9A1 ARG 21 HD2 -0.36 0.06 -0.00 -0.04 3.22 2.88 2de9A1 ARG 21 HD3 -0.60 -0.02 -0.03 -0.04 3.22 2.53 2de9A1 SER 22 H -0.40 0.67 0.16 -0.55 8.46 8.34 2de9A1 SER 22 HA -0.01 0.13 0.79 -0.75 4.49 4.64 2de9A1 SER 22 HB2 -0.15 0.04 -0.09 -0.04 3.95 3.71 2de9A1 SER 22 HB3 -0.13 -0.04 0.04 -0.04 3.93 3.76 2de9A1 GLY 23 H -0.16 0.20 -0.10 -0.55 8.43 7.83 2de9A1 GLY 23 HA2 -0.11 0.05 0.31 -0.51 4.01 3.75 2de9A1 GLY 23 HA3 -0.10 0.05 0.52 -0.51 4.01 3.97 2de9A1 SER 24 H -0.10 0.19 0.19 -0.55 8.46 8.19 2de9A1 SER 24 HA -0.11 0.16 0.73 -0.75 4.49 4.51 2de9A1 SER 24 HB2 -0.05 0.01 0.20 -0.04 3.95 4.07 2de9A1 SER 24 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.91 2de9A1 SER 25 H -0.23 0.20 -0.62 -0.55 8.46 7.26 2de9A1 SER 25 HA -0.04 0.13 0.47 -0.75 4.49 4.30 2de9A1 SER 25 HB2 -0.06 -0.02 -0.15 -0.04 3.95 3.68 2de9A1 SER 25 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 2de9A1 TRP 26 H 0.18 0.24 0.14 -0.55 7.97 7.98 2de9A1 TRP 26 HA -0.17 0.23 0.98 -0.75 4.62 4.90 2de9A1 TRP 26 HB2 -0.09 -0.01 -0.07 -0.04 3.23 3.02 2de9A1 TRP 26 HB3 -0.11 0.01 -0.18 -0.04 3.23 2.91 2de9A1 TRP 26 HD1 -0.10 -0.02 -0.20 -0.04 7.22 6.86 2de9A1 TRP 26 HE1 -0.08 0.02 -0.19 -0.04 10.20 9.91 2de9A1 TRP 26 HE3 -0.04 -0.02 -0.61 -0.04 7.59 6.88 2de9A1 TRP 26 HZ2 -0.03 -0.00 -0.14 -0.04 7.44 7.23 2de9A1 TRP 26 HZ3 0.01 0.11 -0.36 -0.04 7.13 6.85 2de9A1 TRP 26 HH2 -0.00 0.01 -0.20 -0.04 7.19 6.96 2de9A1 ALA 27 H -0.32 0.60 0.28 -0.55 8.40 8.41 2de9A1 ALA 27 HA -0.07 0.16 1.00 -0.75 4.34 4.68 2de9A1 ALA 27 HB3 -0.44 0.02 0.00 -0.04 1.41 0.95 2de9A1 HIS 28 H 0.06 0.15 0.15 -0.55 8.41 8.21 2de9A1 HIS 28 HA -0.02 0.08 0.47 -0.75 4.63 4.41 2de9A1 HIS 28 HB2 -0.18 -0.01 0.07 -0.04 3.26 3.10 2de9A1 HIS 28 HB3 -0.04 -0.01 0.13 -0.04 3.20 3.24 2de9A1 HIS 28 HD2 0.11 -0.04 -0.33 -0.04 6.97 6.67 2de9A1 HIS 28 HE1 0.37 0.01 -0.05 -0.04 7.75 8.04 2de9A1 THR 29 H -0.38 0.54 0.49 -0.55 8.28 8.39 2de9A1 THR 29 HA 0.09 0.15 1.00 -0.75 4.39 4.87 2de9A1 THR 29 HB 0.48 0.01 -0.13 -0.04 4.32 4.64 2de9A1 THR 29 HG23 0.23 0.05 -0.09 -0.04 1.22 1.37 2de9A1 CYS 30 H -0.42 0.36 0.43 -0.55 8.50 8.32 2de9A1 CYS 30 HA 0.02 0.09 0.64 -0.75 4.58 4.57 2de9A1 CYS 30 HB2 -0.09 -0.08 -0.02 -0.04 2.97 2.74 2de9A1 CYS 30 HB3 -0.06 0.25 0.18 -0.04 2.97 3.30 2de9A1 GLY 31 H 0.08 0.65 0.17 -0.55 8.43 8.79 2de9A1 GLY 31 HA2 0.31 0.25 1.03 -0.51 4.01 5.09 2de9A1 GLY 31 HA3 0.19 -0.02 0.46 -0.51 4.01 4.13 2de9A1 GLY 32 H 0.14 0.33 0.39 -0.55 8.43 8.74 2de9A1 GLY 32 HA2 0.03 0.41 0.55 -0.51 4.01 4.49 2de9A1 GLY 32 HA3 0.05 -0.05 0.27 -0.51 4.01 3.76 2de9A1 THR 33 H 0.05 0.68 0.39 -0.55 8.28 8.85 2de9A1 THR 33 HA 0.09 0.34 1.08 -0.75 4.39 5.15 2de9A1 THR 33 HB 0.04 -0.04 0.16 -0.04 4.32 4.44 2de9A1 THR 33 HG23 0.07 0.00 -0.14 -0.04 1.22 1.11 2de9A1 LEU 34 H 0.10 0.74 0.34 -0.55 8.37 9.00 2de9A1 LEU 34 HA 0.09 0.07 0.69 -0.75 4.35 4.45 2de9A1 LEU 34 HB2 0.08 0.02 0.10 -0.04 1.64 1.80 2de9A1 LEU 34 HB3 0.08 0.10 0.25 -0.04 1.64 2.04 2de9A1 LEU 34 HG 0.07 -0.06 -0.24 -0.04 1.64 1.37 2de9A1 LEU 34 HD13 0.05 0.01 -0.05 -0.04 0.93 0.91 2de9A1 LEU 34 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.66 2de9A1 ILE 35 H 0.12 0.56 0.47 -0.55 8.25 8.85 2de9A1 ILE 35 HA 0.07 0.16 1.13 -0.75 4.18 4.78 2de9A1 ILE 35 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 2de9A1 ILE 35 HG12 0.12 0.02 -0.13 -0.04 1.49 1.46 2de9A1 ILE 35 HG13 0.09 -0.01 -0.22 -0.04 1.21 1.03 2de9A1 ILE 35 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 2de9A1 ILE 35 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2de9A1 ARG 36 H 0.14 0.51 0.36 -0.55 8.46 8.92 2de9A1 ARG 36 HA 0.09 0.18 0.66 -0.75 4.34 4.52 2de9A1 ARG 36 HB2 0.43 -0.06 0.05 -0.04 1.90 2.27 2de9A1 ARG 36 HB3 0.27 -0.06 0.08 -0.04 1.80 2.06 2de9A1 ARG 36 HG2 0.02 0.02 -0.36 -0.04 1.67 1.31 2de9A1 ARG 36 HG3 -0.01 0.03 -0.07 -0.04 1.67 1.58 2de9A1 ARG 36 HD2 0.07 -0.05 0.07 -0.04 3.22 3.26 2de9A1 ARG 36 HD3 0.04 0.14 0.22 -0.04 3.22 3.58 2de9A1 GLN 37 H 0.08 0.21 0.12 -0.55 8.47 8.34 2de9A1 GLN 37 HA 0.05 0.12 0.37 -0.75 4.36 4.15 2de9A1 GLN 37 HB2 0.04 -0.02 0.09 -0.04 2.15 2.23 2de9A1 GLN 37 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 2de9A1 GLN 37 HG2 0.03 0.02 -0.01 -0.04 2.40 2.41 2de9A1 GLN 37 HG3 0.04 -0.05 0.07 -0.04 2.39 2.41 2de9A1 GLN 37 HE21 0.01 -0.07 0.03 -0.04 6.97 6.90 2de9A1 GLN 37 HE22 0.02 0.45 0.09 -0.04 7.69 8.20 2de9A1 ASN 38 H 0.12 -0.02 -0.46 -0.55 8.53 7.63 2de9A1 ASN 38 HA -0.08 0.29 0.88 -0.75 4.76 5.09 2de9A1 ASN 38 HB2 -0.22 0.12 0.06 -0.04 2.88 2.80 2de9A1 ASN 38 HB3 -0.06 -0.04 -0.26 -0.04 2.79 2.40 2de9A1 ASN 38 HD21 0.06 0.05 -0.05 -0.04 7.03 7.04 2de9A1 ASN 38 HD22 -0.14 0.07 -0.05 -0.04 7.74 7.58 2de9A1 TRP 39 H 0.18 0.39 -0.08 -0.55 7.97 7.91 2de9A1 TRP 39 HA -0.01 0.44 1.06 -0.75 4.62 5.35 2de9A1 TRP 39 HB2 -0.02 -0.13 0.02 -0.04 3.23 3.06 2de9A1 TRP 39 HB3 -0.03 0.03 -0.09 -0.04 3.23 3.11 2de9A1 TRP 39 HD1 -0.02 -0.16 -0.19 -0.04 7.22 6.80 2de9A1 TRP 39 HE1 -0.04 0.08 -0.04 -0.04 10.20 10.16 2de9A1 TRP 39 HE3 -0.04 -0.03 -0.27 -0.04 7.59 7.21 2de9A1 TRP 39 HZ2 -0.05 -0.07 -0.01 -0.04 7.44 7.27 2de9A1 TRP 39 HZ3 -0.07 0.02 -0.30 -0.04 7.13 6.74 2de9A1 TRP 39 HH2 -0.07 0.02 -0.13 -0.04 7.19 6.97 2de9A1 VAL 40 H 0.21 0.59 0.35 -0.55 8.24 8.84 2de9A1 VAL 40 HA 0.12 0.22 1.12 -0.75 4.13 4.84 2de9A1 VAL 40 HB 0.05 -0.02 0.02 -0.04 2.12 2.12 2de9A1 VAL 40 HG13 0.04 -0.01 -0.34 -0.04 0.97 0.63 2de9A1 VAL 40 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.68 2de9A1 MET 41 H 0.08 0.78 0.41 -0.55 8.47 9.19 2de9A1 MET 41 HA 0.10 0.21 1.02 -0.75 4.52 5.10 2de9A1 MET 41 HB2 0.07 -0.04 0.06 -0.04 2.15 2.20 2de9A1 MET 41 HB3 0.05 0.01 0.22 -0.04 2.03 2.28 2de9A1 MET 41 HG2 0.02 0.04 -0.20 -0.04 2.63 2.44 2de9A1 MET 41 HG3 0.08 0.01 0.05 -0.04 2.56 2.66 2de9A1 MET 41 HE3 0.02 0.01 -0.09 -0.04 2.10 2.00 2de9A1 THR 42 H 0.02 0.64 0.37 -0.55 8.28 8.76 2de9A1 THR 42 HA -0.04 0.41 0.88 -0.75 4.39 4.89 2de9A1 THR 42 HB -0.04 -0.02 -0.18 -0.04 4.32 4.04 2de9A1 THR 42 HG23 -0.11 0.03 -0.26 -0.04 1.22 0.83 2de9A1 ALA 43 H -0.19 0.19 0.21 -0.55 8.40 8.06 2de9A1 ALA 43 HA -0.25 0.29 0.67 -0.75 4.34 4.28 2de9A1 ALA 43 HB3 -0.33 0.01 0.10 -0.04 1.41 1.15 2de9A1 ALA 44 H -0.55 0.12 -0.32 -0.55 8.40 7.10 2de9A1 ALA 44 HA -0.40 0.13 0.20 -0.75 4.34 3.52 2de9A1 ALA 44 HB3 -1.32 0.06 0.08 -0.04 1.41 0.19 2de9A1 HIS 45 H -0.67 0.09 -0.18 -0.55 8.41 7.10 2de9A1 HIS 45 HA 0.06 0.09 0.33 -0.75 4.63 4.36 2de9A1 HIS 45 HB2 0.25 0.05 0.10 -0.04 3.26 3.62 2de9A1 HIS 45 HB3 0.03 -0.01 0.08 -0.04 3.20 3.25 2de9A1 HIS 45 HD2 0.05 0.01 -0.23 -0.04 6.97 6.75 2de9A1 HIS 45 HE1 -0.01 0.11 0.14 -0.04 7.75 7.94 2de9A1 CYS 46 H -0.52 0.22 -0.64 -0.55 8.50 7.02 2de9A1 CYS 46 HA -0.15 0.06 0.35 -0.75 4.58 4.09 2de9A1 CYS 46 HB2 -0.31 0.23 0.01 -0.04 2.97 2.86 2de9A1 CYS 46 HB3 -0.22 0.01 -0.06 -0.04 2.97 2.66 2de9A1 VAL 47 H -0.19 0.41 -0.41 -0.55 8.24 7.50 2de9A1 VAL 47 HA -0.15 0.22 0.91 -0.75 4.13 4.36 2de9A1 VAL 47 HB -0.15 0.03 0.09 -0.04 2.12 2.05 2de9A1 VAL 47 HG13 -0.71 -0.02 -0.25 -0.04 0.97 -0.05 2de9A1 VAL 47 HG23 -0.13 -0.00 -0.12 -0.04 0.95 0.67 2de9A1 ASP 48 H 0.09 0.30 -0.28 -0.55 8.40 7.96 2de9A1 ASP 48 HA 0.18 0.06 0.39 -0.75 4.63 4.51 2de9A1 ASP 48 HB2 0.19 0.09 0.10 -0.04 2.71 3.05 2de9A1 ASP 48 HB3 0.18 -0.04 -0.02 -0.04 2.70 2.78 2de9A1 ARG 49 H 0.17 0.07 -0.25 -0.55 8.46 7.89 2de9A1 ARG 49 HA 0.07 0.06 0.45 -0.75 4.34 4.16 2de9A1 ARG 49 HB2 0.11 0.04 0.02 -0.04 1.90 2.03 2de9A1 ARG 49 HB3 -0.01 -0.03 -0.18 -0.04 1.80 1.54 2de9A1 ARG 49 HG2 -0.08 0.01 -0.05 -0.04 1.67 1.51 2de9A1 ARG 49 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 2de9A1 ARG 49 HD2 0.03 0.00 -0.05 -0.04 3.22 3.16 2de9A1 ARG 49 HD3 0.07 -0.04 -0.05 -0.04 3.22 3.16 2de9A1 GLU 50 H 0.02 0.10 0.08 -0.55 8.60 8.27 2de9A1 GLU 50 HA 0.07 0.19 0.47 -0.75 4.29 4.26 2de9A1 GLU 50 HB2 -0.01 -0.05 0.20 -0.04 2.09 2.19 2de9A1 GLU 50 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 2de9A1 GLU 50 HG2 0.04 -0.00 0.09 -0.04 2.34 2.43 2de9A1 GLU 50 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2de9A1 LEU 51 H -0.13 0.48 -0.37 -0.55 8.37 7.81 2de9A1 LEU 51 HA -0.21 0.20 0.84 -0.75 4.35 4.42 2de9A1 LEU 51 HB2 -1.16 0.05 -0.14 -0.04 1.64 0.35 2de9A1 LEU 51 HB3 -0.42 -0.05 0.06 -0.04 1.64 1.18 2de9A1 LEU 51 HG -0.21 -0.12 -0.31 -0.04 1.64 0.96 2de9A1 LEU 51 HD13 -0.61 0.01 -0.09 -0.04 0.93 0.20 2de9A1 LEU 51 HD23 -0.20 0.04 -0.17 -0.04 0.89 0.52 2de9A1 THR 52 H -0.25 0.16 0.17 -0.55 8.28 7.81 2de9A1 THR 52 HA -0.04 0.18 0.79 -0.75 4.39 4.57 2de9A1 THR 52 HB -0.16 -0.11 0.28 -0.04 4.32 4.29 2de9A1 THR 52 HG23 0.14 0.02 -0.07 -0.04 1.22 1.27 2de9A1 PHE 53 H 0.19 0.23 0.15 -0.55 8.34 8.36 2de9A1 PHE 53 HA 0.30 0.37 1.09 -0.75 4.62 5.63 2de9A1 PHE 53 HB2 0.08 -0.05 0.02 -0.04 3.15 3.17 2de9A1 PHE 53 HB3 0.09 0.02 -0.01 -0.04 3.06 3.13 2de9A1 PHE 53 HD2 0.11 0.04 -0.15 -0.04 7.28 7.23 2de9A1 PHE 53 HE2 0.05 0.10 -0.04 -0.04 7.38 7.45 2de9A1 PHE 53 HZ 0.01 -0.04 0.00 -0.04 7.32 7.25 2de9A1 ARG 54 H 0.29 0.68 0.41 -0.55 8.46 9.29 2de9A1 ARG 54 HA 0.01 0.05 0.83 -0.75 4.34 4.47 2de9A1 ARG 54 HB2 -0.39 0.01 -0.11 -0.04 1.90 1.36 2de9A1 ARG 54 HB3 -0.56 -0.01 -0.27 -0.04 1.80 0.92 2de9A1 ARG 54 HG2 -0.45 -0.03 -0.19 -0.04 1.67 0.96 2de9A1 ARG 54 HG3 -0.32 0.03 -0.51 -0.04 1.67 0.83 2de9A1 ARG 54 HD2 -0.82 -0.01 -0.21 -0.04 3.22 2.14 2de9A1 ARG 54 HD3 -3.18 0.00 -0.22 -0.04 3.22 -0.22 2de9A1 VAL 55 H -0.07 0.80 0.33 -0.55 8.24 8.76 2de9A1 VAL 55 HA -0.03 0.29 1.04 -0.75 4.13 4.68 2de9A1 VAL 55 HB -0.04 0.03 0.02 -0.04 2.12 2.09 2de9A1 VAL 55 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.59 2de9A1 VAL 55 HG23 -0.00 -0.02 -0.25 -0.04 0.95 0.64 2de9A1 VAL 56 H -0.06 0.50 0.28 -0.55 8.24 8.41 2de9A1 VAL 56 HA -0.24 0.34 1.14 -0.75 4.13 4.62 2de9A1 VAL 56 HB -0.18 -0.09 0.15 -0.04 2.12 1.97 2de9A1 VAL 56 HG13 -0.49 0.01 -0.13 -0.04 0.97 0.32 2de9A1 VAL 56 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.66 2de9A1 VAL 57 H -0.16 0.55 0.32 -0.55 8.24 8.40 2de9A1 VAL 57 HA 0.04 0.23 0.92 -0.75 4.13 4.56 2de9A1 VAL 57 HB 0.03 0.07 0.12 -0.04 2.12 2.30 2de9A1 VAL 57 HG13 0.01 0.00 -0.12 -0.04 0.97 0.81 2de9A1 VAL 57 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.87 2de9A1 GLY 58 H 0.09 0.39 0.21 -0.55 8.43 8.58 2de9A1 GLY 58 HA2 0.12 0.19 0.28 -0.51 4.01 4.09 2de9A1 GLY 58 HA3 0.01 0.21 0.32 -0.51 4.01 4.03 2de9A1 GLU 59 H 0.13 0.15 -0.36 -0.55 8.60 7.97 2de9A1 GLU 59 HA 0.03 0.01 0.59 -0.75 4.29 4.16 2de9A1 GLU 59 HB2 -0.12 -0.01 -0.22 -0.04 2.09 1.71 2de9A1 GLU 59 HB3 0.11 0.06 -0.08 -0.04 1.99 2.04 2de9A1 GLU 59 HG2 -0.66 -0.00 -0.18 -0.04 2.34 1.45 2de9A1 GLU 59 HG3 -0.14 -0.01 -0.48 -0.04 2.34 1.67 2de9A1 HIS 60 H 0.20 -0.03 0.13 -0.55 8.41 8.16 2de9A1 HIS 60 HA 0.42 0.21 0.85 -0.75 4.63 5.36 2de9A1 HIS 60 HB2 0.12 0.14 -0.13 -0.04 3.26 3.36 2de9A1 HIS 60 HB3 0.08 -0.06 0.08 -0.04 3.20 3.25 2de9A1 HIS 60 HD2 0.06 -0.01 -0.08 -0.04 6.97 6.89 2de9A1 HIS 60 HE1 0.03 0.34 -0.02 -0.04 7.75 8.06 2de9A1 ASN 61 H 0.14 0.07 0.18 -0.55 8.53 8.38 2de9A1 ASN 61 HA 0.05 0.42 0.95 -0.75 4.76 5.42 2de9A1 ASN 61 HB2 0.07 0.03 -0.03 -0.04 2.88 2.90 2de9A1 ASN 61 HB3 0.05 0.05 0.14 -0.04 2.79 2.99 2de9A1 ASN 61 HD21 0.03 0.03 -0.09 -0.04 7.03 6.96 2de9A1 ASN 61 HD22 0.06 0.04 -0.08 -0.04 7.74 7.72 2de9A1 LEU 62 H -0.08 0.72 0.25 -0.55 8.37 8.72 2de9A1 LEU 62 HA -0.23 0.05 0.43 -0.75 4.35 3.85 2de9A1 LEU 62 HB2 -0.17 0.05 0.12 -0.04 1.64 1.60 2de9A1 LEU 62 HB3 -0.21 -0.02 0.09 -0.04 1.64 1.45 2de9A1 LEU 62 HG -1.23 0.07 -0.03 -0.04 1.64 0.42 2de9A1 LEU 62 HD13 -0.48 0.04 0.02 -0.04 0.93 0.46 2de9A1 LEU 62 HD23 -0.90 -0.03 -0.07 -0.04 0.89 -0.15 2de9A1 ASN 63 H -0.02 -0.01 -0.25 -0.55 8.53 7.70 2de9A1 ASN 63 HA -0.02 0.29 1.00 -0.75 4.76 5.29 2de9A1 ASN 63 HB2 0.00 -0.05 0.02 -0.04 2.88 2.82 2de9A1 ASN 63 HB3 0.00 0.01 0.10 -0.04 2.79 2.87 2de9A1 ASN 63 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 2de9A1 ASN 63 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2de9A1 GLN 64 H 0.00 0.20 -0.16 -0.55 8.47 7.97 2de9A1 GLN 64 HA 0.01 0.24 0.95 -0.75 4.36 4.81 2de9A1 GLN 64 HB2 0.03 -0.07 -0.08 -0.04 2.15 1.99 2de9A1 GLN 64 HB3 0.03 0.06 -0.05 -0.04 2.02 2.01 2de9A1 GLN 64 HG2 0.02 -0.09 -0.40 -0.04 2.40 1.88 2de9A1 GLN 64 HG3 0.03 0.01 -0.10 -0.04 2.39 2.28 2de9A1 GLN 64 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 2de9A1 GLN 64 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.55 2de9A1 ASN 65 H 0.02 0.18 0.11 -0.55 8.53 8.30 2de9A1 ASN 65 HA 0.03 0.07 0.62 -0.75 4.76 4.73 2de9A1 ASN 65 HB2 0.02 0.06 0.10 -0.04 2.88 3.01 2de9A1 ASN 65 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 2de9A1 ASN 65 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2de9A1 ASN 65 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2de9A1 ASP 66 H 0.01 0.20 0.29 -0.55 8.40 8.35 2de9A1 ASP 66 HA 0.01 0.16 0.57 -0.75 4.63 4.61 2de9A1 ASP 66 HB2 -0.03 -0.04 0.19 -0.04 2.71 2.79 2de9A1 ASP 66 HB3 -0.05 0.08 0.10 -0.04 2.70 2.79 2de9A1 GLY 67 H -0.02 -0.00 -0.04 -0.55 8.43 7.82 2de9A1 GLY 67 HA2 -0.02 0.02 0.28 -0.51 4.01 3.77 2de9A1 GLY 67 HA3 -0.05 0.16 0.45 -0.51 4.01 4.06 2de9A1 THR 68 H -0.11 -0.13 -0.15 -0.55 8.28 7.35 2de9A1 THR 68 HA -0.12 0.22 0.86 -0.75 4.39 4.60 2de9A1 THR 68 HB -0.34 -0.06 0.10 -0.04 4.32 3.98 2de9A1 THR 68 HG23 -0.79 0.02 -0.21 -0.04 1.22 0.20 2de9A1 GLU 69 H -0.09 -0.23 0.08 -0.55 8.60 7.81 2de9A1 GLU 69 HA -0.18 0.36 0.51 -0.75 4.29 4.22 2de9A1 GLU 69 HB2 -0.22 -0.07 0.00 -0.04 2.09 1.76 2de9A1 GLU 69 HB3 -0.72 0.04 -0.07 -0.04 1.99 1.19 2de9A1 GLU 69 HG2 -0.14 0.04 -0.02 -0.04 2.34 2.18 2de9A1 GLU 69 HG3 -0.11 0.25 -0.06 -0.04 2.34 2.38 2de9A1 GLN 70 H -0.34 0.53 0.24 -0.55 8.47 8.36 2de9A1 GLN 70 HA -0.12 0.11 0.75 -0.75 4.36 4.35 2de9A1 GLN 70 HB2 -0.10 -0.06 0.10 -0.04 2.15 2.05 2de9A1 GLN 70 HB3 -0.06 0.00 -0.01 -0.04 2.02 1.91 2de9A1 GLN 70 HG2 -0.04 0.03 -0.05 -0.04 2.40 2.31 2de9A1 GLN 70 HG3 -0.05 0.12 -0.37 -0.04 2.39 2.05 2de9A1 GLN 70 HE21 0.01 0.42 0.13 -0.04 6.97 7.49 2de9A1 GLN 70 HE22 0.01 0.03 -0.07 -0.04 7.69 7.63 2de9A1 TYR 71 H 0.05 0.19 0.10 -0.55 8.29 8.08 2de9A1 TYR 71 HA -0.15 0.28 1.01 -0.75 4.56 4.95 2de9A1 TYR 71 HB2 -0.15 -0.01 0.08 -0.04 3.06 2.94 2de9A1 TYR 71 HB3 -0.29 0.02 -0.05 -0.04 2.98 2.61 2de9A1 TYR 71 HD2 -0.20 0.03 -0.09 -0.04 7.15 6.84 2de9A1 TYR 71 HE2 -0.12 0.02 -0.12 -0.04 6.85 6.59 2de9A1 VAL 72 H -0.08 0.67 0.32 -0.55 8.24 8.61 2de9A1 VAL 72 HA -0.03 0.13 0.85 -0.75 4.13 4.32 2de9A1 VAL 72 HB -0.04 0.04 -0.23 -0.04 2.12 1.86 2de9A1 VAL 72 HG13 -0.05 0.03 -0.05 -0.04 0.97 0.85 2de9A1 VAL 72 HG23 -0.04 0.08 0.02 -0.04 0.95 0.96 2de9A1 GLY 73 H -0.03 0.13 0.15 -0.55 8.43 8.14 2de9A1 GLY 73 HA2 -0.01 0.13 0.66 -0.51 4.01 4.28 2de9A1 GLY 73 HA3 0.02 0.09 0.35 -0.51 4.01 3.95 2de9A1 VAL 74 H 0.08 0.47 0.23 -0.55 8.24 8.48 2de9A1 VAL 74 HA -0.03 0.09 0.65 -0.75 4.13 4.09 2de9A1 VAL 74 HB 0.15 0.05 0.10 -0.04 2.12 2.38 2de9A1 VAL 74 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 2de9A1 VAL 74 HG23 0.06 -0.01 -0.28 -0.04 0.95 0.67 2de9A1 GLN 75 H -0.10 0.58 0.30 -0.55 8.47 8.70 2de9A1 GLN 75 HA -0.02 0.10 0.63 -0.75 4.36 4.32 2de9A1 GLN 75 HB2 -0.07 -0.09 -0.11 -0.04 2.15 1.83 2de9A1 GLN 75 HB3 -0.15 0.12 -0.18 -0.04 2.02 1.77 2de9A1 GLN 75 HG2 -0.06 -0.01 -0.18 -0.04 2.40 2.10 2de9A1 GLN 75 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.32 2de9A1 GLN 75 HE21 -0.04 0.02 0.01 -0.04 6.97 6.91 2de9A1 GLN 75 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.59 2de9A1 LYS 76 H -0.11 0.30 0.13 -0.55 8.42 8.20 2de9A1 LYS 76 HA 0.01 0.13 0.60 -0.75 4.32 4.31 2de9A1 LYS 76 HB2 -0.04 0.14 -0.19 -0.04 1.87 1.74 2de9A1 LYS 76 HB3 -0.13 -0.09 -0.02 -0.04 1.79 1.51 2de9A1 LYS 76 HG2 0.06 0.00 -0.31 -0.04 1.46 1.17 2de9A1 LYS 76 HG3 0.03 0.04 0.05 -0.04 1.46 1.53 2de9A1 LYS 76 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 2de9A1 LYS 76 HD3 0.06 -0.07 -0.09 -0.04 1.68 1.55 2de9A1 LYS 76 HE2 0.13 -0.01 -0.07 -0.04 2.99 3.00 2de9A1 LYS 76 HE3 0.09 0.04 -0.11 -0.04 2.99 2.97 2de9A1 ILE 77 H 0.05 0.25 0.14 -0.55 8.25 8.14 2de9A1 ILE 77 HA 0.06 0.25 1.09 -0.75 4.18 4.83 2de9A1 ILE 77 HB 0.07 0.02 0.10 -0.04 1.89 2.04 2de9A1 ILE 77 HG12 0.01 0.00 -0.18 -0.04 1.49 1.28 2de9A1 ILE 77 HG13 0.07 -0.07 -0.27 -0.04 1.21 0.90 2de9A1 ILE 77 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.70 2de9A1 ILE 77 HD13 0.11 0.02 -0.05 -0.04 0.88 0.91 2de9A1 VAL 78 H 0.17 0.70 0.23 -0.55 8.24 8.80 2de9A1 VAL 78 HA 0.15 0.21 1.00 -0.75 4.13 4.73 2de9A1 VAL 78 HB 0.16 -0.09 0.18 -0.04 2.12 2.33 2de9A1 VAL 78 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 2de9A1 VAL 78 HG23 0.18 0.02 -0.20 -0.04 0.95 0.91 2de9A1 VAL 79 H 0.17 0.22 0.05 -0.55 8.24 8.12 2de9A1 VAL 79 HA 0.15 0.04 0.80 -0.75 4.13 4.36 2de9A1 VAL 79 HB 0.17 0.03 0.03 -0.04 2.12 2.31 2de9A1 VAL 79 HG13 0.09 0.05 -0.00 -0.04 0.97 1.07 2de9A1 VAL 79 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.87 2de9A1 HIS 80 H 0.01 0.45 0.37 -0.55 8.41 8.69 2de9A1 HIS 80 HA -0.13 0.08 0.41 -0.75 4.63 4.24 2de9A1 HIS 80 HB2 -0.86 0.05 0.20 -0.04 3.26 2.61 2de9A1 HIS 80 HB3 -0.14 0.05 0.25 -0.04 3.20 3.32 2de9A1 HIS 80 HD2 -2.12 -0.00 0.01 -0.04 6.97 4.81 2de9A1 HIS 80 HE1 -0.52 0.05 -0.00 -0.04 7.75 7.23 2de9A1 PRO 81 HA 0.10 0.15 0.47 -0.51 4.44 4.65 2de9A1 PRO 81 HB2 -0.04 0.02 0.04 -0.04 2.28 2.27 2de9A1 PRO 81 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2de9A1 PRO 81 HG2 -0.53 -0.02 0.07 -0.04 2.03 1.50 2de9A1 PRO 81 HG3 -0.15 0.05 0.08 -0.04 2.03 1.96 2de9A1 PRO 81 HD2 -1.00 0.00 0.25 -0.04 3.68 2.89 2de9A1 PRO 81 HD3 0.11 0.22 0.21 -0.04 3.65 4.14 2de9A1 TYR 82 H 0.40 0.02 -0.35 -0.55 8.29 7.80 2de9A1 TYR 82 HA -0.08 0.22 0.76 -0.75 4.56 4.70 2de9A1 TYR 82 HB2 -0.69 -0.07 0.01 -0.04 3.06 2.26 2de9A1 TYR 82 HB3 -1.01 0.02 0.03 -0.04 2.98 1.98 2de9A1 TYR 82 HD2 -0.33 0.08 -0.17 -0.04 7.15 6.69 2de9A1 TYR 82 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.74 2de9A1 TRP 83 H 0.39 0.38 -0.30 -0.55 7.97 7.89 2de9A1 TRP 83 HA 0.15 0.08 0.38 -0.75 4.62 4.46 2de9A1 TRP 83 HB2 0.08 0.09 0.17 -0.04 3.23 3.53 2de9A1 TRP 83 HB3 0.08 0.15 0.07 -0.04 3.23 3.49 2de9A1 TRP 83 HD1 0.06 0.07 -0.19 -0.04 7.22 7.12 2de9A1 TRP 83 HE1 0.06 0.02 -0.21 -0.04 10.20 10.03 2de9A1 TRP 83 HE3 0.08 0.21 -0.27 -0.04 7.59 7.57 2de9A1 TRP 83 HZ2 0.09 0.03 -0.06 -0.04 7.44 7.45 2de9A1 TRP 83 HZ3 0.02 0.07 -0.06 -0.04 7.13 7.11 2de9A1 TRP 83 HH2 0.01 0.00 -0.02 -0.04 7.19 7.15 2de9A1 ASN 84 H -1.06 0.26 0.00 -0.55 8.53 7.18 2de9A1 ASN 84 HA -0.51 0.14 0.71 -0.75 4.76 4.34 2de9A1 ASN 84 HB2 -0.24 0.18 -0.16 -0.04 2.88 2.62 2de9A1 ASN 84 HB3 -0.36 0.04 0.11 -0.04 2.79 2.54 2de9A1 ASN 84 HD21 -0.14 -0.00 -0.08 -0.04 7.03 6.77 2de9A1 ASN 84 HD22 -0.16 0.07 -0.05 -0.04 7.74 7.56 2de9A1 THR 85 H -0.61 0.26 0.01 -0.55 8.28 7.39 2de9A1 THR 85 HA -0.54 0.04 0.31 -0.75 4.39 3.45 2de9A1 THR 85 HB 0.19 0.05 0.06 -0.04 4.32 4.58 2de9A1 THR 85 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.08 2de9A1 ASP 86 H -0.28 0.10 -0.34 -0.55 8.40 7.33 2de9A1 ASP 86 HA -0.12 0.18 0.67 -0.75 4.63 4.61 2de9A1 ASP 86 HB2 -0.13 0.01 0.02 -0.04 2.71 2.57 2de9A1 ASP 86 HB3 -0.09 0.03 0.15 -0.04 2.70 2.74 2de9A1 ASP 87 H -0.41 0.50 -0.54 -0.55 8.40 7.41 2de9A1 ASP 87 HA -0.17 0.11 0.74 -0.75 4.63 4.56 2de9A1 ASP 87 HB2 -0.16 0.04 -0.30 -0.04 2.71 2.25 2de9A1 ASP 87 HB3 -0.24 0.06 0.10 -0.04 2.70 2.58 2de9A1 VAL 88 H -0.18 0.23 -0.00 -0.55 8.24 7.73 2de9A1 VAL 88 HA 0.08 0.11 0.42 -0.75 4.13 3.99 2de9A1 VAL 88 HB 0.08 0.05 0.10 -0.04 2.12 2.32 2de9A1 VAL 88 HG13 -0.41 0.02 -0.07 -0.04 0.97 0.47 2de9A1 VAL 88 HG23 0.17 0.00 -0.03 -0.04 0.95 1.05 2de9A1 ALA 89 H -0.20 0.05 -0.29 -0.55 8.40 7.41 2de9A1 ALA 89 HA -0.23 0.11 0.39 -0.75 4.34 3.86 2de9A1 ALA 89 HB3 -0.13 0.03 0.06 -0.04 1.41 1.32 2de9A1 ALA 90 H -0.09 0.36 -0.44 -0.55 8.40 7.69 2de9A1 ALA 90 HA -0.05 0.07 0.47 -0.75 4.34 4.08 2de9A1 ALA 90 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 2de9A1 GLY 91 H 0.03 0.34 -0.35 -0.55 8.43 7.91 2de9A1 GLY 91 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 2de9A1 GLY 91 HA3 -0.26 0.11 0.70 -0.51 4.01 4.05 2de9A1 TYR 92 H -0.20 0.15 0.11 -0.55 8.29 7.80 2de9A1 TYR 92 HA -0.25 0.02 0.27 -0.75 4.56 3.85 2de9A1 TYR 92 HB2 0.27 0.27 -0.14 -0.04 3.06 3.41 2de9A1 TYR 92 HB3 -0.04 -0.13 0.03 -0.04 2.98 2.80 2de9A1 TYR 92 HD2 -0.16 0.06 -0.20 -0.04 7.15 6.80 2de9A1 TYR 92 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 2de9A1 ASP 93 H -0.00 0.08 -0.35 -0.55 8.40 7.58 2de9A1 ASP 93 HA -0.73 0.07 0.61 -0.75 4.63 3.83 2de9A1 ASP 93 HB2 0.15 0.13 0.04 -0.04 2.71 3.00 2de9A1 ASP 93 HB3 -0.06 0.02 0.22 -0.04 2.70 2.83 2de9A1 ILE 94 H -0.38 0.63 0.23 -0.55 8.25 8.18 2de9A1 ILE 94 HA -0.24 0.33 0.87 -0.75 4.18 4.39 2de9A1 ILE 94 HB -0.49 0.01 -0.29 -0.04 1.89 1.08 2de9A1 ILE 94 HG12 0.11 0.00 -0.12 -0.04 1.49 1.45 2de9A1 ILE 94 HG13 -0.08 0.18 0.16 -0.04 1.21 1.42 2de9A1 ILE 94 HG23 -0.89 -0.01 -0.15 -0.04 0.93 -0.17 2de9A1 ILE 94 HD13 -0.10 -0.02 -0.09 -0.04 0.88 0.63 2de9A1 ALA 95 H -0.03 0.66 0.25 -0.55 8.40 8.74 2de9A1 ALA 95 HA 0.33 0.22 0.73 -0.75 4.34 4.87 2de9A1 ALA 95 HB3 -0.04 -0.00 -0.26 -0.04 1.41 1.06 2de9A1 LEU 96 H 0.28 0.66 0.29 -0.55 8.37 9.06 2de9A1 LEU 96 HA 0.20 0.33 1.15 -0.75 4.35 5.27 2de9A1 LEU 96 HB2 0.11 0.00 0.11 -0.04 1.64 1.82 2de9A1 LEU 96 HB3 0.37 0.01 -0.04 -0.04 1.64 1.94 2de9A1 LEU 96 HG -0.04 -0.05 -0.16 -0.04 1.64 1.35 2de9A1 LEU 96 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.23 2de9A1 LEU 96 HD23 0.10 0.03 -0.07 -0.04 0.89 0.90 2de9A1 LEU 97 H 0.22 0.66 0.35 -0.55 8.37 9.05 2de9A1 LEU 97 HA 0.03 0.32 1.10 -0.75 4.35 5.06 2de9A1 LEU 97 HB2 0.00 -0.10 0.05 -0.04 1.64 1.55 2de9A1 LEU 97 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 2de9A1 LEU 97 HG 0.02 0.03 -0.23 -0.04 1.64 1.42 2de9A1 LEU 97 HD13 -0.07 -0.01 -0.21 -0.04 0.93 0.61 2de9A1 LEU 97 HD23 -0.06 0.02 -0.28 -0.04 0.89 0.52 2de9A1 ARG 98 H -0.30 0.62 0.31 -0.55 8.46 8.54 2de9A1 ARG 98 HA -1.30 0.28 0.96 -0.75 4.34 3.53 2de9A1 ARG 98 HB2 -1.77 -0.03 0.05 -0.04 1.90 0.11 2de9A1 ARG 98 HB3 -0.55 -0.10 0.14 -0.04 1.80 1.24 2de9A1 ARG 98 HG2 -0.55 0.15 -0.13 -0.04 1.67 1.10 2de9A1 ARG 98 HG3 -1.37 0.07 0.09 -0.04 1.67 0.42 2de9A1 ARG 98 HD2 -0.25 0.03 -0.04 -0.04 3.22 2.92 2de9A1 ARG 98 HD3 -0.37 -0.09 -0.02 -0.04 3.22 2.70 2de9A1 LEU 99 H -0.40 0.61 0.18 -0.55 8.37 8.21 2de9A1 LEU 99 HA -0.13 0.12 0.68 -0.75 4.35 4.26 2de9A1 LEU 99 HB2 -0.13 0.09 0.10 -0.04 1.64 1.66 2de9A1 LEU 99 HB3 -0.08 -0.02 0.07 -0.04 1.64 1.57 2de9A1 LEU 99 HG -0.12 -0.02 -0.35 -0.04 1.64 1.11 2de9A1 LEU 99 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 2de9A1 LEU 99 HD23 -0.06 -0.02 -0.29 -0.04 0.89 0.48 2de9A1 ALA 100 H -0.07 0.67 0.26 -0.55 8.40 8.71 2de9A1 ALA 100 HA -0.08 0.06 0.34 -0.75 4.34 3.90 2de9A1 ALA 100 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.38 2de9A1 GLN 101 H -0.07 0.17 -0.40 -0.55 8.47 7.62 2de9A1 GLN 101 HA -0.05 0.13 0.68 -0.75 4.36 4.37 2de9A1 GLN 101 HB2 -0.03 -0.04 -0.17 -0.04 2.15 1.86 2de9A1 GLN 101 HB3 -0.02 0.03 -0.00 -0.04 2.02 1.99 2de9A1 GLN 101 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.27 2de9A1 GLN 101 HG3 -0.03 0.44 -0.29 -0.04 2.39 2.48 2de9A1 GLN 101 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2de9A1 GLN 101 HE22 -0.01 0.08 -0.07 -0.04 7.69 7.64 2de9A1 SER 102 H -0.02 0.12 0.08 -0.55 8.46 8.09 2de9A1 SER 102 HA -0.02 0.22 0.40 -0.75 4.49 4.32 2de9A1 SER 102 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2de9A1 SER 102 HB3 0.01 0.04 -0.05 -0.04 3.93 3.88 2de9A1 VAL 103 H -0.00 0.54 0.30 -0.55 8.24 8.53 2de9A1 VAL 103 HA -0.01 0.08 0.56 -0.75 4.13 4.01 2de9A1 VAL 103 HB -0.01 0.00 0.02 -0.04 2.12 2.10 2de9A1 VAL 103 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 2de9A1 VAL 103 HG23 0.02 0.04 -0.09 -0.04 0.95 0.88 2de9A1 THR 104 H 0.00 0.13 0.12 -0.55 8.28 7.98 2de9A1 THR 104 HA 0.01 0.09 0.69 -0.75 4.39 4.42 2de9A1 THR 104 HB 0.01 -0.01 0.08 -0.04 4.32 4.35 2de9A1 THR 104 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 2de9A1 LEU 105 H 0.01 0.10 0.16 -0.55 8.37 8.09 2de9A1 LEU 105 HA 0.02 0.21 0.75 -0.75 4.35 4.58 2de9A1 LEU 105 HB2 0.01 -0.07 0.11 -0.04 1.64 1.64 2de9A1 LEU 105 HB3 0.01 0.14 0.15 -0.04 1.64 1.90 2de9A1 LEU 105 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 2de9A1 LEU 105 HD13 0.02 -0.03 -0.00 -0.04 0.93 0.88 2de9A1 LEU 105 HD23 0.03 -0.01 -0.31 -0.04 0.89 0.55 2de9A1 ASN 106 H 0.02 0.57 0.39 -0.55 8.53 8.96 2de9A1 ASN 106 HA -0.02 0.12 0.50 -0.75 4.76 4.61 2de9A1 ASN 106 HB2 0.02 -0.14 0.20 -0.04 2.88 2.93 2de9A1 ASN 106 HB3 0.03 0.17 -0.02 -0.04 2.79 2.93 2de9A1 ASN 106 HD21 0.08 0.10 -0.09 -0.04 7.03 7.09 2de9A1 ASN 106 HD22 0.06 0.02 -0.19 -0.04 7.74 7.59 2de9A1 SER 107 H -0.15 0.17 0.14 -0.55 8.46 8.07 2de9A1 SER 107 HA -0.18 0.14 0.41 -0.75 4.49 4.10 2de9A1 SER 107 HB2 -0.38 0.04 0.12 -0.04 3.95 3.69 2de9A1 SER 107 HB3 -0.25 -0.00 0.12 -0.04 3.93 3.76 2de9A1 TYR 108 H -0.07 -0.02 -0.39 -0.55 8.29 7.26 2de9A1 TYR 108 HA -0.01 0.24 0.84 -0.75 4.56 4.87 2de9A1 TYR 108 HB2 -0.00 0.04 -0.00 -0.04 3.06 3.06 2de9A1 TYR 108 HB3 0.01 0.02 0.10 -0.04 2.98 3.07 2de9A1 TYR 108 HD2 -0.03 0.14 -0.05 -0.04 7.15 7.17 2de9A1 TYR 108 HE2 -0.05 -0.04 -0.11 -0.04 6.85 6.62 2de9A1 VAL 109 H 0.04 0.15 -0.20 -0.55 8.24 7.69 2de9A1 VAL 109 HA 0.08 0.40 0.98 -0.75 4.13 4.83 2de9A1 VAL 109 HB 0.05 -0.08 0.25 -0.04 2.12 2.30 2de9A1 VAL 109 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 2de9A1 VAL 109 HG23 0.07 -0.04 -0.22 -0.04 0.95 0.72 2de9A1 GLN 110 H 0.06 0.58 -0.07 -0.55 8.47 8.49 2de9A1 GLN 110 HA 0.03 0.09 0.73 -0.75 4.36 4.45 2de9A1 GLN 110 HB2 0.03 -0.07 -0.22 -0.04 2.15 1.86 2de9A1 GLN 110 HB3 0.03 0.03 -0.02 -0.04 2.02 2.02 2de9A1 GLN 110 HG2 -0.01 0.08 -0.52 -0.04 2.40 1.91 2de9A1 GLN 110 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.18 2de9A1 GLN 110 HE21 -0.01 -0.11 -0.10 -0.04 6.97 6.71 2de9A1 GLN 110 HE22 -0.02 0.48 0.03 -0.04 7.69 8.14 2de9A1 LEU 111 H 0.04 0.09 0.04 -0.55 8.37 7.99 2de9A1 LEU 111 HA 0.07 0.19 0.43 -0.75 4.35 4.28 2de9A1 LEU 111 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 2de9A1 LEU 111 HB3 0.05 0.17 -0.09 -0.04 1.64 1.72 2de9A1 LEU 111 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 2de9A1 LEU 111 HD13 0.04 0.04 -0.06 -0.04 0.93 0.91 2de9A1 LEU 111 HD23 0.06 -0.03 -0.56 -0.04 0.89 0.32 2de9A1 GLY 112 H 0.08 0.76 0.39 -0.55 8.43 9.12 2de9A1 GLY 112 HA2 0.12 0.03 0.59 -0.51 4.01 4.24 2de9A1 GLY 112 HA3 0.10 -0.02 0.31 -0.51 4.01 3.89 2de9A1 VAL 113 H 0.12 0.13 0.18 -0.55 8.24 8.12 2de9A1 VAL 113 HA 0.05 0.12 0.66 -0.75 4.13 4.21 2de9A1 VAL 113 HB 0.10 0.05 0.22 -0.04 2.12 2.46 2de9A1 VAL 113 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2de9A1 VAL 113 HG23 0.06 0.01 0.03 -0.04 0.95 1.01 2de9A1 LEU 114 H 0.02 0.17 0.18 -0.55 8.37 8.19 2de9A1 LEU 114 HA -0.03 0.18 0.81 -0.75 4.35 4.56 2de9A1 LEU 114 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2de9A1 LEU 114 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 2de9A1 LEU 114 HG 0.01 0.08 -0.01 -0.04 1.64 1.68 2de9A1 LEU 114 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2de9A1 LEU 114 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.64 2de9A1 PRO 115 HA -0.09 0.08 0.43 -0.51 4.44 4.36 2de9A1 PRO 115 HB2 -0.24 0.07 -0.07 -0.04 2.28 2.00 2de9A1 PRO 115 HB3 -0.44 0.01 0.03 -0.04 2.02 1.58 2de9A1 PRO 115 HG2 -0.65 -0.05 0.01 -0.04 2.03 1.30 2de9A1 PRO 115 HG3 -1.05 0.01 -0.22 -0.04 2.03 0.73 2de9A1 PRO 115 HD2 -0.14 0.00 0.05 -0.04 3.68 3.55 2de9A1 PRO 115 HD3 -0.15 0.39 0.18 -0.04 3.65 4.02 2de9A1 ARG 116 H -0.03 0.08 0.12 -0.55 8.46 8.08 2de9A1 ARG 116 HA -0.02 0.07 0.44 -0.75 4.34 4.08 2de9A1 ARG 116 HB2 -0.00 0.03 0.11 -0.04 1.90 1.99 2de9A1 ARG 116 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 2de9A1 ARG 116 HG2 -0.00 0.27 -0.23 -0.04 1.67 1.67 2de9A1 ARG 116 HG3 -0.00 -0.06 0.07 -0.04 1.67 1.64 2de9A1 ARG 116 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2de9A1 ARG 116 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2de9A1 ALA 117 H -0.01 0.08 0.17 -0.55 8.40 8.10 2de9A1 ALA 117 HA -0.01 0.13 0.52 -0.75 4.34 4.23 2de9A1 ALA 117 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 2de9A1 GLY 118 H -0.02 0.55 0.24 -0.55 8.43 8.66 2de9A1 GLY 118 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 2de9A1 GLY 118 HA3 -0.01 0.08 0.48 -0.51 4.01 4.05 2de9A1 THR 119 H -0.01 0.40 -0.31 -0.55 8.28 7.82 2de9A1 THR 119 HA 0.02 0.03 0.36 -0.75 4.39 4.05 2de9A1 THR 119 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 2de9A1 THR 119 HG23 0.14 -0.02 -0.22 -0.04 1.22 1.07 2de9A1 ILE 120 H 0.03 0.21 0.20 -0.55 8.25 8.14 2de9A1 ILE 120 HA 0.04 0.14 0.89 -0.75 4.18 4.50 2de9A1 ILE 120 HB 0.01 -0.04 0.11 -0.04 1.89 1.94 2de9A1 ILE 120 HG12 0.00 0.24 -0.15 -0.04 1.49 1.54 2de9A1 ILE 120 HG13 -0.01 -0.05 0.00 -0.04 1.21 1.11 2de9A1 ILE 120 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 2de9A1 ILE 120 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2de9A1 LEU 121 H 0.02 0.13 0.08 -0.55 8.37 8.06 2de9A1 LEU 121 HA -0.01 0.10 0.61 -0.75 4.35 4.29 2de9A1 LEU 121 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.53 2de9A1 LEU 121 HB3 -0.09 0.08 0.02 -0.04 1.64 1.61 2de9A1 LEU 121 HG -0.05 -0.02 -0.07 -0.04 1.64 1.46 2de9A1 LEU 121 HD13 -0.44 0.01 -0.09 -0.04 0.93 0.36 2de9A1 LEU 121 HD23 -0.18 0.02 -0.12 -0.04 0.89 0.57 2de9A1 ALA 122 H -0.02 0.11 0.16 -0.55 8.40 8.11 2de9A1 ALA 122 HA -0.01 0.03 0.44 -0.75 4.34 4.05 2de9A1 ALA 122 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2de9A1 ASN 123 H -0.01 0.06 0.16 -0.55 8.53 8.20 2de9A1 ASN 123 HA -0.02 -0.08 0.29 -0.75 4.76 4.20 2de9A1 ASN 123 HB2 -0.02 -0.08 0.18 -0.04 2.88 2.92 2de9A1 ASN 123 HB3 -0.02 0.06 0.11 -0.04 2.79 2.90 2de9A1 ASN 123 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2de9A1 ASN 123 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.63 2de9A1 ASN 124 H -0.03 0.41 0.11 -0.55 8.53 8.47 2de9A1 ASN 124 HA -0.05 0.17 0.34 -0.75 4.76 4.47 2de9A1 ASN 124 HB2 -0.02 -0.10 -0.19 -0.04 2.88 2.54 2de9A1 ASN 124 HB3 -0.01 0.15 0.13 -0.04 2.79 3.01 2de9A1 ASN 124 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 2de9A1 ASN 124 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 2de9A1 SER 125 H -0.06 0.08 -0.07 -0.55 8.46 7.87 2de9A1 SER 125 HA -0.04 0.15 0.52 -0.75 4.49 4.37 2de9A1 SER 125 HB2 -0.09 -0.12 0.05 -0.04 3.95 3.74 2de9A1 SER 125 HB3 -0.09 0.08 -0.01 -0.04 3.93 3.86 2de9A1 PRO 126 HA -0.06 0.02 0.52 -0.51 4.44 4.42 2de9A1 PRO 126 HB2 0.22 -0.00 0.04 -0.04 2.28 2.49 2de9A1 PRO 126 HB3 0.21 0.05 0.13 -0.04 2.02 2.37 2de9A1 PRO 126 HG2 0.02 0.02 0.26 -0.04 2.03 2.29 2de9A1 PRO 126 HG3 0.04 0.03 0.14 -0.04 2.03 2.19 2de9A1 PRO 126 HD2 -0.02 0.07 0.28 -0.04 3.68 3.97 2de9A1 PRO 126 HD3 0.02 0.20 0.27 -0.04 3.65 4.09 2de9A1 CYS 127 H -0.27 0.23 0.15 -0.55 8.50 8.06 2de9A1 CYS 127 HA 0.14 0.22 0.95 -0.75 4.58 5.14 2de9A1 CYS 127 HB2 -0.19 0.25 -0.07 -0.04 2.97 2.91 2de9A1 CYS 127 HB3 -0.12 -0.04 -0.16 -0.04 2.97 2.61 2de9A1 TYR 128 H 0.11 0.66 0.33 -0.55 8.29 8.85 2de9A1 TYR 128 HA 0.01 0.27 1.05 -0.75 4.56 5.13 2de9A1 TYR 128 HB2 -0.31 -0.02 0.07 -0.04 3.06 2.76 2de9A1 TYR 128 HB3 -0.33 0.05 -0.10 -0.04 2.98 2.56 2de9A1 TYR 128 HD2 0.24 -0.02 -0.30 -0.04 7.15 7.03 2de9A1 TYR 128 HE2 0.22 -0.01 -0.13 -0.04 6.85 6.89 2de9A1 ILE 129 H 0.02 0.51 0.32 -0.55 8.25 8.56 2de9A1 ILE 129 HA -0.11 0.21 0.95 -0.75 4.18 4.48 2de9A1 ILE 129 HB 0.10 -0.05 -0.02 -0.04 1.89 1.89 2de9A1 ILE 129 HG12 0.03 0.13 -0.10 -0.04 1.49 1.51 2de9A1 ILE 129 HG13 0.18 0.11 0.04 -0.04 1.21 1.50 2de9A1 ILE 129 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 2de9A1 ILE 129 HD13 0.15 -0.03 -0.12 -0.04 0.88 0.84 2de9A1 THR 130 H -0.14 0.44 0.29 -0.55 8.28 8.31 2de9A1 THR 130 HA -0.22 0.39 1.10 -0.75 4.39 4.91 2de9A1 THR 130 HB -0.38 0.02 0.11 -0.04 4.32 4.03 2de9A1 THR 130 HG23 -1.23 -0.03 -0.22 -0.04 1.22 -0.30 2de9A1 GLY 131 H -0.32 0.57 0.36 -0.55 8.43 8.50 2de9A1 GLY 131 HA2 -0.27 0.05 0.37 -0.51 4.01 3.65 2de9A1 GLY 131 HA3 -0.04 0.06 0.66 -0.51 4.01 4.19 2de9A1 TRP 132 H 0.29 0.22 0.08 -0.55 7.97 8.01 2de9A1 TRP 132 HA -0.08 0.20 0.71 -0.75 4.62 4.69 2de9A1 TRP 132 HB2 -0.74 0.01 -0.01 -0.04 3.23 2.45 2de9A1 TRP 132 HB3 -0.33 0.11 0.09 -0.04 3.23 3.06 2de9A1 TRP 132 HD1 -0.13 0.06 -0.68 -0.04 7.22 6.43 2de9A1 TRP 132 HE1 -0.14 0.36 -0.17 -0.04 10.20 10.21 2de9A1 TRP 132 HE3 0.03 0.03 -0.02 -0.04 7.59 7.59 2de9A1 TRP 132 HZ2 0.02 0.04 -0.57 -0.04 7.44 6.89 2de9A1 TRP 132 HZ3 0.10 0.14 -0.37 -0.04 7.13 6.97 2de9A1 TRP 132 HH2 0.06 0.11 -0.25 -0.04 7.19 7.07 2de9A1 GLY 133 H 0.12 -0.04 -0.42 -0.55 8.43 7.55 2de9A1 GLY 133 HA2 0.18 0.03 0.25 -0.51 4.01 3.97 2de9A1 GLY 133 HA3 0.12 -0.08 -0.09 -0.51 4.01 3.46 2de9A1 LEU 134 H 0.10 0.48 0.01 -0.55 8.37 8.42 2de9A1 LEU 134 HA 0.07 0.22 -0.05 -0.75 4.35 3.84 2de9A1 LEU 134 HB2 0.06 -0.15 -0.11 -0.04 1.64 1.40 2de9A1 LEU 134 HB3 0.06 -0.02 -0.10 -0.04 1.64 1.54 2de9A1 LEU 134 HG 0.09 0.13 0.06 -0.04 1.64 1.88 2de9A1 LEU 134 HD13 0.06 -0.05 -0.01 -0.04 0.93 0.89 2de9A1 LEU 134 HD23 0.08 0.03 -0.32 -0.04 0.89 0.64 2de9A1 THR 135 H 0.05 0.34 0.17 -0.55 8.28 8.28 2de9A1 THR 135 HA 0.04 0.50 0.49 -0.75 4.39 4.66 2de9A1 THR 135 HB 0.03 -0.09 0.18 -0.04 4.32 4.40 2de9A1 THR 135 HG23 0.04 0.05 -0.03 -0.04 1.22 1.23 2de9A1 ARG 136 H 0.04 0.17 -0.24 -0.55 8.46 7.88 2de9A1 ARG 136 HA 0.03 0.09 0.48 -0.75 4.34 4.18 2de9A1 ARG 136 HB2 0.03 -0.09 -0.10 -0.04 1.90 1.70 2de9A1 ARG 136 HB3 0.03 0.10 -0.00 -0.04 1.80 1.88 2de9A1 ARG 136 HG2 0.02 0.05 0.19 -0.04 1.67 1.90 2de9A1 ARG 136 HG3 0.03 0.01 -0.30 -0.04 1.67 1.37 2de9A1 ARG 136 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 2de9A1 ARG 136 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.15 2de9A1 THR 137 H 0.03 0.16 0.08 -0.55 8.28 8.00 2de9A1 THR 137 HA 0.04 -0.03 0.44 -0.75 4.39 4.09 2de9A1 THR 137 HB 0.02 0.10 0.11 -0.04 4.32 4.52 2de9A1 THR 137 HG23 0.03 0.06 -0.02 -0.04 1.22 1.24 2de9A1 ASN 138 H 0.04 0.06 0.19 -0.55 8.53 8.28 2de9A1 ASN 138 HA 0.04 0.01 0.34 -0.75 4.76 4.40 2de9A1 ASN 138 HB2 0.02 0.18 -0.14 -0.04 2.88 2.90 2de9A1 ASN 138 HB3 0.03 0.01 0.20 -0.04 2.79 2.99 2de9A1 ASN 138 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 2de9A1 ASN 138 HD22 0.02 0.04 -0.12 -0.04 7.74 7.63 2de9A1 GLY 139 H 0.04 0.25 -0.33 -0.55 8.43 7.84 2de9A1 GLY 139 HA2 0.03 0.18 0.63 -0.51 4.01 4.35 2de9A1 GLY 139 HA3 0.04 -0.09 0.27 -0.51 4.01 3.71 2de9A1 GLN 140 H 0.04 0.14 0.17 -0.55 8.47 8.27 2de9A1 GLN 140 HA 0.06 0.20 0.91 -0.75 4.36 4.77 2de9A1 GLN 140 HB2 0.04 0.02 0.09 -0.04 2.15 2.25 2de9A1 GLN 140 HB3 0.04 0.00 -0.08 -0.04 2.02 1.94 2de9A1 GLN 140 HG2 0.04 -0.13 0.04 -0.04 2.40 2.31 2de9A1 GLN 140 HG3 0.04 0.30 -0.25 -0.04 2.39 2.44 2de9A1 GLN 140 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2de9A1 GLN 140 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 2de9A1 LEU 141 H 0.07 0.08 0.10 -0.55 8.37 8.08 2de9A1 LEU 141 HA 0.09 0.08 0.10 -0.75 4.35 3.87 2de9A1 LEU 141 HB2 0.06 -0.10 0.04 -0.04 1.64 1.60 2de9A1 LEU 141 HB3 0.07 0.26 0.08 -0.04 1.64 2.02 2de9A1 LEU 141 HG 0.11 -0.10 0.05 -0.04 1.64 1.66 2de9A1 LEU 141 HD13 0.15 0.01 0.01 -0.04 0.93 1.06 2de9A1 LEU 141 HD23 0.20 -0.00 -0.07 -0.04 0.89 0.97 2de9A1 ALA 142 H 0.11 0.58 0.05 -0.55 8.40 8.60 2de9A1 ALA 142 HA 0.06 0.01 0.54 -0.75 4.34 4.20 2de9A1 ALA 142 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 2de9A1 GLN 143 H 0.07 0.06 0.18 -0.55 8.47 8.23 2de9A1 GLN 143 HA 0.06 0.13 0.71 -0.75 4.36 4.50 2de9A1 GLN 143 HB2 0.04 -0.01 0.16 -0.04 2.15 2.29 2de9A1 GLN 143 HB3 0.03 -0.11 0.04 -0.04 2.02 1.94 2de9A1 GLN 143 HG2 0.03 0.08 -0.09 -0.04 2.40 2.37 2de9A1 GLN 143 HG3 0.03 0.05 0.00 -0.04 2.39 2.43 2de9A1 GLN 143 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 2de9A1 GLN 143 HE22 0.02 0.05 -0.03 -0.04 7.69 7.68 2de9A1 THR 144 H 0.05 0.03 0.13 -0.55 8.28 7.94 2de9A1 THR 144 HA -0.05 0.30 0.94 -0.75 4.39 4.82 2de9A1 THR 144 HB -0.24 0.09 0.03 -0.04 4.32 4.16 2de9A1 THR 144 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 2de9A1 LEU 145 H -0.26 0.38 0.24 -0.55 8.37 8.18 2de9A1 LEU 145 HA -1.23 0.03 0.27 -0.75 4.35 2.67 2de9A1 LEU 145 HB2 -0.52 0.07 0.12 -0.04 1.64 1.27 2de9A1 LEU 145 HB3 -0.07 -0.04 0.12 -0.04 1.64 1.61 2de9A1 LEU 145 HG -0.32 0.03 -0.20 -0.04 1.64 1.11 2de9A1 LEU 145 HD13 -1.45 -0.00 -0.07 -0.04 0.93 -0.63 2de9A1 LEU 145 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 2de9A1 GLN 146 H -0.41 0.49 0.33 -0.55 8.47 8.34 2de9A1 GLN 146 HA -0.07 0.19 0.98 -0.75 4.36 4.71 2de9A1 GLN 146 HB2 -0.10 0.12 0.09 -0.04 2.15 2.22 2de9A1 GLN 146 HB3 -0.03 -0.08 -0.02 -0.04 2.02 1.84 2de9A1 GLN 146 HG2 -0.09 0.16 0.01 -0.04 2.40 2.44 2de9A1 GLN 146 HG3 -0.02 0.08 -0.03 -0.04 2.39 2.38 2de9A1 GLN 146 HE21 0.00 -0.15 -0.19 -0.04 6.97 6.59 2de9A1 GLN 146 HE22 -0.05 0.25 -0.46 -0.04 7.69 7.39 2de9A1 GLN 147 H 0.01 0.56 0.39 -0.55 8.47 8.88 2de9A1 GLN 147 HA -0.09 0.41 1.03 -0.75 4.36 4.96 2de9A1 GLN 147 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.08 2de9A1 GLN 147 HB3 0.01 -0.03 -0.12 -0.04 2.02 1.84 2de9A1 GLN 147 HG2 0.07 0.14 -0.10 -0.04 2.40 2.48 2de9A1 GLN 147 HG3 0.12 -0.05 -0.21 -0.04 2.39 2.21 2de9A1 GLN 147 HE21 -0.22 -0.01 -0.08 -0.04 6.97 6.62 2de9A1 GLN 147 HE22 -0.04 -0.01 -0.13 -0.04 7.69 7.47 2de9A1 ALA 148 H 0.12 0.49 0.29 -0.55 8.40 8.75 2de9A1 ALA 148 HA 0.18 0.14 0.77 -0.75 4.34 4.68 2de9A1 ALA 148 HB3 0.07 0.01 -0.20 -0.04 1.41 1.25 2de9A1 TYR 149 H 0.23 0.20 0.13 -0.55 8.29 8.29 2de9A1 TYR 149 HA -0.61 0.19 0.69 -0.75 4.56 4.07 2de9A1 TYR 149 HB2 -0.13 -0.01 0.12 -0.04 3.06 2.99 2de9A1 TYR 149 HB3 -0.07 -0.01 0.21 -0.04 2.98 3.07 2de9A1 TYR 149 HD2 -0.55 0.03 -0.00 -0.04 7.15 6.58 2de9A1 TYR 149 HE2 -0.10 -0.04 -0.02 -0.04 6.85 6.65 2de9A1 LEU 150 H -0.34 0.61 0.22 -0.55 8.37 8.31 2de9A1 LEU 150 HA -0.21 0.16 0.88 -0.75 4.35 4.42 2de9A1 LEU 150 HB2 -0.11 -0.03 -0.05 -0.04 1.64 1.41 2de9A1 LEU 150 HB3 -0.04 -0.06 -0.34 -0.04 1.64 1.16 2de9A1 LEU 150 HG 0.00 0.07 -0.38 -0.04 1.64 1.29 2de9A1 LEU 150 HD13 0.14 -0.00 -0.19 -0.04 0.93 0.84 2de9A1 LEU 150 HD23 0.01 0.04 -0.32 -0.04 0.89 0.57 2de9A1 PRO 151 HA -0.30 0.31 0.57 -0.51 4.44 4.51 2de9A1 PRO 151 HB2 -0.14 0.03 -0.05 -0.04 2.28 2.08 2de9A1 PRO 151 HB3 -0.32 0.03 -0.04 -0.04 2.02 1.65 2de9A1 PRO 151 HG2 -0.12 0.01 0.08 -0.04 2.03 1.96 2de9A1 PRO 151 HG3 -0.16 0.06 0.04 -0.04 2.03 1.93 2de9A1 PRO 151 HD2 -0.24 0.05 0.20 -0.04 3.68 3.65 2de9A1 PRO 151 HD3 -0.74 0.14 -0.05 -0.04 3.65 2.96 2de9A1 THR 152 H -0.12 0.43 0.23 -0.55 8.28 8.26 2de9A1 THR 152 HA -0.06 0.22 0.63 -0.75 4.39 4.43 2de9A1 THR 152 HB -0.04 0.03 0.03 -0.04 4.32 4.29 2de9A1 THR 152 HG23 -0.13 0.04 -0.03 -0.04 1.22 1.07 2de9A1 VAL 153 H 0.01 0.72 0.17 -0.55 8.24 8.59 2de9A1 VAL 153 HA -0.02 0.05 0.77 -0.75 4.13 4.17 2de9A1 VAL 153 HB 0.07 -0.03 0.01 -0.04 2.12 2.12 2de9A1 VAL 153 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.72 2de9A1 VAL 153 HG23 0.09 0.02 -0.19 -0.04 0.95 0.83 2de9A1 ASP 154 H -0.03 0.05 0.09 -0.55 8.40 7.97 2de9A1 ASP 154 HA 0.02 0.18 0.41 -0.75 4.63 4.50 2de9A1 ASP 154 HB2 0.03 0.01 0.18 -0.04 2.71 2.89 2de9A1 ASP 154 HB3 -0.00 0.06 0.13 -0.04 2.70 2.84 2de9A1 TYR 155 H 0.15 0.20 0.18 -0.55 8.29 8.26 2de9A1 TYR 155 HA -0.01 0.14 0.35 -0.75 4.56 4.29 2de9A1 TYR 155 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 2de9A1 TYR 155 HB3 -0.01 -0.07 0.12 -0.04 2.98 2.99 2de9A1 TYR 155 HD2 -0.00 0.01 -0.16 -0.04 7.15 6.96 2de9A1 TYR 155 HE2 0.01 0.15 -0.17 -0.04 6.85 6.80 2de9A1 ALA 156 H 0.01 0.07 -0.12 -0.55 8.40 7.81 2de9A1 ALA 156 HA -0.27 0.12 0.33 -0.75 4.34 3.76 2de9A1 ALA 156 HB3 -0.05 0.00 0.03 -0.04 1.41 1.35 2de9A1 ILE 157 H -0.14 0.05 -0.34 -0.55 8.25 7.28 2de9A1 ILE 157 HA -0.25 0.11 0.56 -0.75 4.18 3.84 2de9A1 ILE 157 HB -0.24 0.01 0.02 -0.04 1.89 1.65 2de9A1 ILE 157 HG12 -0.13 0.05 -0.03 -0.04 1.49 1.33 2de9A1 ILE 157 HG13 -0.11 -0.12 -0.03 -0.04 1.21 0.91 2de9A1 ILE 157 HG23 -0.68 0.02 -0.10 -0.04 0.93 0.13 2de9A1 ILE 157 HD13 -0.08 -0.01 0.01 -0.04 0.88 0.77 2de9A1 CYS 158 H -0.16 0.70 -0.05 -0.55 8.50 8.44 2de9A1 CYS 158 HA -0.08 0.04 0.39 -0.75 4.58 4.17 2de9A1 CYS 158 HB2 0.03 0.14 -0.04 -0.04 2.97 3.05 2de9A1 CYS 158 HB3 0.06 0.01 -0.07 -0.04 2.97 2.93 2de9A1 SER 159 H -0.22 0.54 -0.30 -0.55 8.46 7.94 2de9A1 SER 159 HA 0.08 0.24 0.75 -0.75 4.49 4.80 2de9A1 SER 159 HB2 -0.14 -0.01 0.03 -0.04 3.95 3.79 2de9A1 SER 159 HB3 -0.27 -0.04 -0.04 -0.04 3.93 3.54 2de9A1 SER 160 H -0.08 0.34 -0.51 -0.55 8.46 7.67 2de9A1 SER 160 HA -0.03 0.07 0.50 -0.75 4.49 4.28 2de9A1 SER 160 HB2 0.01 -0.12 0.16 -0.04 3.95 3.96 2de9A1 SER 160 HB3 -0.09 0.16 0.21 -0.04 3.93 4.17 2de9A1 SER 161 H 0.03 0.13 0.16 -0.55 8.46 8.23 2de9A1 SER 161 HA 0.04 0.10 0.35 -0.75 4.49 4.22 2de9A1 SER 161 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2de9A1 SER 161 HB3 0.02 0.00 0.14 -0.04 3.93 4.04 2de9A1 SER 162 H 0.10 0.02 -0.17 -0.55 8.46 7.85 2de9A1 SER 162 HA -0.05 0.14 0.57 -0.75 4.49 4.39 2de9A1 SER 162 HB2 -0.09 0.04 0.12 -0.04 3.95 3.97 2de9A1 SER 162 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2de9A1 TYR 163 H 0.22 0.14 -0.57 -0.55 8.29 7.53 2de9A1 TYR 163 HA -0.16 0.54 1.01 -0.75 4.56 5.20 2de9A1 TYR 163 HB2 0.04 0.04 0.18 -0.04 3.06 3.27 2de9A1 TYR 163 HB3 0.11 -0.02 0.28 -0.04 2.98 3.30 2de9A1 TYR 163 HD2 0.03 -0.11 -0.12 -0.04 7.15 6.91 2de9A1 TYR 163 HE2 0.00 -0.04 -0.06 -0.04 6.85 6.71 2de9A1 TRP 164 H 0.42 0.58 0.30 -0.55 7.97 8.73 2de9A1 TRP 164 HA 0.08 0.19 0.92 -0.75 4.62 5.06 2de9A1 TRP 164 HB2 0.11 0.19 0.11 -0.04 3.23 3.59 2de9A1 TRP 164 HB3 0.13 -0.18 0.06 -0.04 3.23 3.20 2de9A1 TRP 164 HD1 0.12 -0.01 -0.03 -0.04 7.22 7.25 2de9A1 TRP 164 HE1 0.01 0.30 -0.21 -0.04 10.20 10.26 2de9A1 TRP 164 HE3 0.15 -0.03 0.00 -0.04 7.59 7.67 2de9A1 TRP 164 HZ2 0.02 0.07 -0.13 -0.04 7.44 7.35 2de9A1 TRP 164 HZ3 0.16 -0.05 -0.09 -0.04 7.13 7.11 2de9A1 TRP 164 HH2 0.21 -0.07 -0.66 -0.04 7.19 6.63 2de9A1 GLY 165 H 0.18 0.40 -0.20 -0.55 8.43 8.27 2de9A1 GLY 165 HA2 0.08 0.15 0.01 -0.51 4.01 3.74 2de9A1 GLY 165 HA3 0.10 -0.04 0.32 -0.51 4.01 3.89 2de9A1 SER 166 H 0.08 0.09 0.16 -0.55 8.46 8.24 2de9A1 SER 166 HA 0.09 0.16 0.45 -0.75 4.49 4.45 2de9A1 SER 166 HB2 0.06 0.01 0.13 -0.04 3.95 4.11 2de9A1 SER 166 HB3 0.05 -0.03 0.11 -0.04 3.93 4.02 2de9A1 THR 167 H 0.18 0.37 -0.48 -0.55 8.28 7.80 2de9A1 THR 167 HA 0.07 -0.03 0.35 -0.75 4.39 4.03 2de9A1 THR 167 HB 0.45 0.13 0.07 -0.04 4.32 4.92 2de9A1 THR 167 HG23 0.10 -0.05 -0.09 -0.04 1.22 1.14 2de9A1 VAL 168 H 0.20 0.28 -0.31 -0.55 8.24 7.86 2de9A1 VAL 168 HA 0.07 0.06 0.62 -0.75 4.13 4.12 2de9A1 VAL 168 HB 0.16 0.08 -0.13 -0.04 2.12 2.18 2de9A1 VAL 168 HG13 0.12 -0.04 -0.26 -0.04 0.97 0.75 2de9A1 VAL 168 HG23 -0.14 -0.02 -0.14 -0.04 0.95 0.61 2de9A1 LYS 169 H 0.05 0.10 0.13 -0.55 8.42 8.14 2de9A1 LYS 169 HA 0.08 0.24 0.82 -0.75 4.32 4.71 2de9A1 LYS 169 HB2 -0.06 -0.12 -0.00 -0.04 1.87 1.65 2de9A1 LYS 169 HB3 -0.07 -0.10 0.12 -0.04 1.79 1.70 2de9A1 LYS 169 HG2 0.01 0.20 -0.13 -0.04 1.46 1.50 2de9A1 LYS 169 HG3 -0.06 0.07 -0.06 -0.04 1.46 1.37 2de9A1 LYS 169 HD2 0.00 -0.14 0.00 -0.04 1.69 1.52 2de9A1 LYS 169 HD3 0.06 0.16 -0.27 -0.04 1.68 1.59 2de9A1 LYS 169 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 2de9A1 LYS 169 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.84 2de9A1 ASN 170 H -0.28 0.22 0.16 -0.55 8.53 8.07 2de9A1 ASN 170 HA -0.44 0.11 0.47 -0.75 4.76 4.15 2de9A1 ASN 170 HB2 -0.67 0.02 0.15 -0.04 2.88 2.33 2de9A1 ASN 170 HB3 -0.27 0.03 0.06 -0.04 2.79 2.56 2de9A1 ASN 170 HD21 -0.12 0.00 0.04 -0.04 7.03 6.90 2de9A1 ASN 170 HD22 -0.16 0.01 -0.01 -0.04 7.74 7.55 2de9A1 SER 171 H -0.12 0.04 -0.45 -0.55 8.46 7.38 2de9A1 SER 171 HA -0.07 0.13 0.58 -0.75 4.49 4.38 2de9A1 SER 171 HB2 -0.06 -0.03 0.19 -0.04 3.95 4.01 2de9A1 SER 171 HB3 -0.15 0.03 0.08 -0.04 3.93 3.85 2de9A1 MET 172 H -0.04 0.39 -0.49 -0.55 8.47 7.78 2de9A1 MET 172 HA 0.02 0.05 1.09 -0.75 4.52 4.92 2de9A1 MET 172 HB2 -0.01 0.10 0.03 -0.04 2.15 2.23 2de9A1 MET 172 HB3 -0.06 0.05 0.08 -0.04 2.03 2.06 2de9A1 MET 172 HG2 0.00 -0.01 -0.12 -0.04 2.63 2.47 2de9A1 MET 172 HG3 -0.02 -0.18 -0.34 -0.04 2.56 1.99 2de9A1 MET 172 HE3 0.06 0.04 -0.07 -0.04 2.10 2.09 2de9A1 VAL 173 H 0.05 0.66 0.26 -0.55 8.24 8.66 2de9A1 VAL 173 HA 0.03 0.15 0.87 -0.75 4.13 4.43 2de9A1 VAL 173 HB 0.03 -0.06 -0.08 -0.04 2.12 1.96 2de9A1 VAL 173 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.66 2de9A1 VAL 173 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 2de9A1 CYS 174 H 0.05 0.21 0.16 -0.55 8.50 8.37 2de9A1 CYS 174 HA 0.09 0.33 0.97 -0.75 4.58 5.23 2de9A1 CYS 174 HB2 0.08 0.15 0.13 -0.04 2.97 3.29 2de9A1 CYS 174 HB3 0.15 0.03 -0.07 -0.04 2.97 3.04 2de9A1 ALA 175 H 0.22 0.65 0.16 -0.55 8.40 8.89 2de9A1 ALA 175 HA 0.02 0.16 0.65 -0.75 4.34 4.41 2de9A1 ALA 175 HB3 -0.02 0.04 -0.29 -0.04 1.41 1.10 2de9A1 GLY 176 H -0.02 0.78 0.07 -0.55 8.43 8.71 2de9A1 GLY 176 HA2 -0.02 0.05 0.37 -0.51 4.01 3.90 2de9A1 GLY 176 HA3 0.04 0.06 0.76 -0.51 4.01 4.36 2de9A1 GLY 177 H 0.05 0.25 0.26 -0.55 8.43 8.45 2de9A1 GLY 177 HA2 0.03 0.15 0.20 -0.51 4.01 3.89 2de9A1 GLY 177 HA3 0.07 0.18 0.61 -0.51 4.01 4.35 2de9A1 ASP 178 H 0.02 0.13 -0.03 -0.55 8.40 7.96 2de9A1 ASP 178 HA 0.00 0.20 0.51 -0.75 4.63 4.59 2de9A1 ASP 178 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2de9A1 ASP 178 HB3 0.01 0.06 0.05 -0.04 2.70 2.79 2de9A1 GLY 179 H -0.00 0.04 -0.71 -0.55 8.43 7.20 2de9A1 GLY 179 HA2 -0.01 0.04 -0.28 -0.51 4.01 3.25 2de9A1 GLY 179 HA3 -0.02 0.12 0.36 -0.51 4.01 3.96 2de9A1 VAL 180 H 0.01 -0.17 -0.44 -0.55 8.24 7.10 2de9A1 VAL 180 HA 0.02 0.27 0.95 -0.75 4.13 4.61 2de9A1 VAL 180 HB 0.03 -0.06 0.00 -0.04 2.12 2.04 2de9A1 VAL 180 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 2de9A1 VAL 180 HG23 0.01 0.05 -0.16 -0.04 0.95 0.81 2de9A1 ARG 181 H 0.03 -0.10 0.08 -0.55 8.46 7.92 2de9A1 ARG 181 HA 0.04 0.50 0.85 -0.75 4.34 4.97 2de9A1 ARG 181 HB2 0.03 -0.11 0.07 -0.04 1.90 1.85 2de9A1 ARG 181 HB3 0.05 0.05 -0.03 -0.04 1.80 1.82 2de9A1 ARG 181 HG2 0.05 0.27 0.05 -0.04 1.67 2.00 2de9A1 ARG 181 HG3 0.04 -0.23 -0.19 -0.04 1.67 1.25 2de9A1 ARG 181 HD2 0.09 -0.07 0.07 -0.04 3.22 3.26 2de9A1 ARG 181 HD3 0.08 0.05 0.08 -0.04 3.22 3.38 2de9A1 SER 182 H 0.04 0.63 0.20 -0.55 8.46 8.78 2de9A1 SER 182 HA 0.05 -0.00 0.42 -0.75 4.49 4.20 2de9A1 SER 182 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 2de9A1 SER 182 HB3 0.04 0.02 -0.33 -0.04 3.93 3.61 2de9A1 GLY 183 H 0.02 0.09 0.11 -0.55 8.43 8.10 2de9A1 GLY 183 HA2 0.03 0.20 0.60 -0.51 4.01 4.33 2de9A1 GLY 183 HA3 -0.01 0.00 0.24 -0.51 4.01 3.74 2de9A1 CYS 184 H 0.04 0.25 0.07 -0.55 8.50 8.31 2de9A1 CYS 184 HA 0.05 0.09 0.42 -0.75 4.58 4.39 2de9A1 CYS 184 HB2 0.05 0.08 -0.57 -0.04 2.97 2.49 2de9A1 CYS 184 HB3 0.06 0.15 -0.20 -0.04 2.97 2.94 2de9A1 GLN 185 H 0.07 0.14 0.08 -0.55 8.47 8.22 2de9A1 GLN 185 HA 0.11 0.01 0.44 -0.75 4.36 4.15 2de9A1 GLN 185 HB2 0.09 -0.02 0.14 -0.04 2.15 2.32 2de9A1 GLN 185 HB3 0.10 0.11 0.02 -0.04 2.02 2.22 2de9A1 GLN 185 HG2 0.08 0.08 0.04 -0.04 2.40 2.55 2de9A1 GLN 185 HG3 0.09 0.02 0.05 -0.04 2.39 2.50 2de9A1 GLN 185 HE21 0.07 0.06 -0.07 -0.04 6.97 6.98 2de9A1 GLN 185 HE22 0.07 0.05 -0.04 -0.04 7.69 7.73 2de9A1 GLY 186 H 0.14 0.12 0.26 -0.55 8.43 8.40 2de9A1 GLY 186 HA2 0.21 0.30 0.29 -0.51 4.01 4.30 2de9A1 GLY 186 HA3 0.24 0.17 0.76 -0.51 4.01 4.67 2de9A1 ASP 187 H 0.12 0.48 0.00 -0.55 8.40 8.46 2de9A1 ASP 187 HA 0.17 0.10 0.78 -0.75 4.63 4.93 2de9A1 ASP 187 HB2 0.06 0.05 0.10 -0.04 2.71 2.88 2de9A1 ASP 187 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 2de9A1 SER 188 H 0.10 -0.04 0.04 -0.55 8.46 8.01 2de9A1 SER 188 HA 0.03 0.05 0.30 -0.75 4.49 4.11 2de9A1 SER 188 HB2 0.08 0.01 0.09 -0.04 3.95 4.08 2de9A1 SER 188 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 2de9A1 GLY 189 H -0.04 0.74 0.30 -0.55 8.43 8.89 2de9A1 GLY 189 HA2 -0.10 -0.10 0.42 -0.51 4.01 3.72 2de9A1 GLY 189 HA3 -0.09 0.21 0.70 -0.51 4.01 4.32 2de9A1 GLY 190 H 0.04 0.41 -0.43 -0.55 8.43 7.90 2de9A1 GLY 190 HA2 0.04 0.04 0.42 -0.51 4.01 4.00 2de9A1 GLY 190 HA3 0.04 0.17 0.44 -0.51 4.01 4.15 2de9A1 PRO 191 HA -0.13 0.40 0.77 -0.51 4.44 4.97 2de9A1 PRO 191 HB2 -0.79 -0.03 -0.09 -0.04 2.28 1.33 2de9A1 PRO 191 HB3 -0.17 0.04 0.04 -0.04 2.02 1.89 2de9A1 PRO 191 HG2 -0.34 -0.03 0.08 -0.04 2.03 1.70 2de9A1 PRO 191 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2de9A1 PRO 191 HD2 -0.03 0.14 0.32 -0.04 3.68 4.07 2de9A1 PRO 191 HD3 0.00 0.24 0.14 -0.04 3.65 4.00 2de9A1 LEU 192 H -0.28 0.31 0.20 -0.55 8.37 8.05 2de9A1 LEU 192 HA -0.34 0.19 0.74 -0.75 4.35 4.18 2de9A1 LEU 192 HB2 -1.15 0.02 -0.15 -0.04 1.64 0.31 2de9A1 LEU 192 HB3 -0.45 -0.19 0.14 -0.04 1.64 1.09 2de9A1 LEU 192 HG -0.33 0.00 -0.35 -0.04 1.64 0.92 2de9A1 LEU 192 HD13 -0.51 0.05 -0.25 -0.04 0.93 0.18 2de9A1 LEU 192 HD23 -0.78 -0.00 -0.25 -0.04 0.89 -0.19 2de9A1 HIS 193 H -0.21 0.75 0.24 -0.55 8.41 8.65 2de9A1 HIS 193 HA 0.09 0.22 0.85 -0.75 4.63 5.03 2de9A1 HIS 193 HB2 -0.26 -0.05 0.14 -0.04 3.26 3.05 2de9A1 HIS 193 HB3 0.20 0.00 -0.05 -0.04 3.20 3.31 2de9A1 HIS 193 HD2 -0.94 0.14 -0.13 -0.04 6.97 5.99 2de9A1 HIS 193 HE1 0.09 -0.02 -0.07 -0.04 7.75 7.70 2de9A1 CYS 194 H 0.27 0.66 0.43 -0.55 8.50 9.31 2de9A1 CYS 194 HA 0.18 0.25 1.22 -0.75 4.58 5.47 2de9A1 CYS 194 HB2 -0.43 -0.04 0.06 -0.04 2.97 2.51 2de9A1 CYS 194 HB3 -0.21 0.11 -0.06 -0.04 2.97 2.77 2de9A1 LEU 195 H 0.06 0.48 0.21 -0.55 8.37 8.57 2de9A1 LEU 195 HA -0.32 0.14 0.43 -0.75 4.35 3.84 2de9A1 LEU 195 HB2 -0.62 -0.01 -0.03 -0.04 1.64 0.95 2de9A1 LEU 195 HB3 -0.11 0.03 0.15 -0.04 1.64 1.66 2de9A1 LEU 195 HG -0.17 -0.11 -0.30 -0.04 1.64 1.02 2de9A1 LEU 195 HD13 -0.55 0.02 -0.40 -0.04 0.93 -0.04 2de9A1 LEU 195 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.68 2de9A1 VAL 196 H -0.05 0.83 0.26 -0.55 8.24 8.72 2de9A1 VAL 196 HA -0.03 0.09 0.85 -0.75 4.13 4.29 2de9A1 VAL 196 HB 0.08 0.07 0.06 -0.04 2.12 2.29 2de9A1 VAL 196 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2de9A1 VAL 196 HG23 -0.05 0.00 -0.32 -0.04 0.95 0.55 2de9A1 ASN 197 H -0.02 0.17 0.12 -0.55 8.53 8.26 2de9A1 ASN 197 HA -0.01 0.03 0.35 -0.75 4.76 4.37 2de9A1 ASN 197 HB2 0.01 0.18 -0.11 -0.04 2.88 2.92 2de9A1 ASN 197 HB3 -0.00 0.02 0.22 -0.04 2.79 2.99 2de9A1 ASN 197 HD21 0.01 0.00 -0.03 -0.04 7.03 6.98 2de9A1 ASN 197 HD22 0.02 0.04 -0.08 -0.04 7.74 7.68 2de9A1 GLY 198 H -0.05 0.03 -0.33 -0.55 8.43 7.53 2de9A1 GLY 198 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 2de9A1 GLY 198 HA3 -0.03 0.12 0.40 -0.51 4.01 3.98 2de9A1 GLN 199 H -0.04 0.51 -0.44 -0.55 8.47 7.95 2de9A1 GLN 199 HA -0.01 0.14 0.95 -0.75 4.36 4.69 2de9A1 GLN 199 HB2 0.02 0.01 -0.08 -0.04 2.15 2.06 2de9A1 GLN 199 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 2de9A1 GLN 199 HG2 0.10 0.15 -0.43 -0.04 2.40 2.18 2de9A1 GLN 199 HG3 0.08 -0.04 0.04 -0.04 2.39 2.43 2de9A1 GLN 199 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 2de9A1 GLN 199 HE22 0.06 0.03 0.01 -0.04 7.69 7.75 2de9A1 TYR 200 H 0.20 0.15 0.13 -0.55 8.29 8.22 2de9A1 TYR 200 HA 0.16 0.21 0.52 -0.75 4.56 4.70 2de9A1 TYR 200 HB2 0.17 0.02 0.10 -0.04 3.06 3.30 2de9A1 TYR 200 HB3 0.34 -0.02 -0.11 -0.04 2.98 3.15 2de9A1 TYR 200 HD2 0.17 -0.01 -0.31 -0.04 7.15 6.96 2de9A1 TYR 200 HE2 0.22 0.02 -0.13 -0.04 6.85 6.92 2de9A1 ALA 201 H 0.34 0.47 0.38 -0.55 8.40 9.05 2de9A1 ALA 201 HA 0.19 0.20 0.79 -0.75 4.34 4.76 2de9A1 ALA 201 HB3 0.16 0.00 -0.17 -0.04 1.41 1.36 2de9A1 VAL 202 H 0.09 0.79 0.27 -0.55 8.24 8.84 2de9A1 VAL 202 HA 0.01 0.15 0.81 -0.75 4.13 4.35 2de9A1 VAL 202 HB 0.02 0.04 0.11 -0.04 2.12 2.25 2de9A1 VAL 202 HG13 -0.08 -0.05 -0.05 -0.04 0.97 0.75 2de9A1 VAL 202 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.91 2de9A1 HIS 203 H 0.14 0.47 0.41 -0.55 8.41 8.89 2de9A1 HIS 203 HA -0.01 0.10 0.76 -0.75 4.63 4.72 2de9A1 HIS 203 HB2 -0.09 0.06 0.07 -0.04 3.26 3.26 2de9A1 HIS 203 HB3 -0.06 -0.06 0.05 -0.04 3.20 3.08 2de9A1 HIS 203 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.83 2de9A1 HIS 203 HE1 0.03 0.05 -0.09 -0.04 7.75 7.70 2de9A1 GLY 204 H -0.09 0.22 0.14 -0.55 8.43 8.16 2de9A1 GLY 204 HA2 0.01 0.38 0.97 -0.51 4.01 4.86 2de9A1 GLY 204 HA3 -0.12 -0.03 0.18 -0.51 4.01 3.54 2de9A1 VAL 205 H 0.09 0.38 0.21 -0.55 8.24 8.37 2de9A1 VAL 205 HA 0.03 0.43 0.72 -0.75 4.13 4.56 2de9A1 VAL 205 HB -0.05 -0.10 0.17 -0.04 2.12 2.10 2de9A1 VAL 205 HG13 -0.07 0.10 -0.25 -0.04 0.97 0.71 2de9A1 VAL 205 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.71 2de9A1 THR 206 H 0.14 0.71 0.01 -0.55 8.28 8.59 2de9A1 THR 206 HA -0.36 0.03 0.36 -0.75 4.39 3.67 2de9A1 THR 206 HB 0.01 -0.12 0.09 -0.04 4.32 4.25 2de9A1 THR 206 HG23 -0.22 -0.02 -0.28 -0.04 1.22 0.66 2de9A1 SER 207 H -0.40 0.62 0.54 -0.55 8.46 8.67 2de9A1 SER 207 HA 0.12 0.09 1.14 -0.75 4.49 5.08 2de9A1 SER 207 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2de9A1 SER 207 HB3 -0.16 0.08 0.03 -0.04 3.93 3.84 2de9A1 PHE 208 H -0.54 0.49 0.36 -0.55 8.34 8.10 2de9A1 PHE 208 HA -0.09 0.07 0.49 -0.75 4.62 4.33 2de9A1 PHE 208 HB2 -0.09 0.08 0.13 -0.04 3.15 3.23 2de9A1 PHE 208 HB3 -0.13 0.09 -0.13 -0.04 3.06 2.85 2de9A1 PHE 208 HD2 -0.23 0.02 -0.31 -0.04 7.28 6.71 2de9A1 PHE 208 HE2 -1.00 0.04 -0.16 -0.04 7.38 6.21 2de9A1 PHE 208 HZ -0.50 0.08 -0.19 -0.04 7.32 6.67 2de9A1 VAL 209 H 0.22 0.27 0.17 -0.55 8.24 8.36 2de9A1 VAL 209 HA 0.24 0.20 0.76 -0.75 4.13 4.57 2de9A1 VAL 209 HB 0.15 0.19 0.22 -0.04 2.12 2.63 2de9A1 VAL 209 HG13 0.00 0.00 -0.22 -0.04 0.97 0.72 2de9A1 VAL 209 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.82 2de9A1 SER 210 H 0.33 0.28 0.19 -0.55 8.46 8.72 2de9A1 SER 210 HA 0.46 0.07 0.47 -0.75 4.49 4.73 2de9A1 SER 210 HB2 -0.24 0.13 0.14 -0.04 3.95 3.94 2de9A1 SER 210 HB3 0.01 0.19 0.18 -0.04 3.93 4.26 2de9A1 ARG 211 H 0.11 0.17 0.19 -0.55 8.46 8.38 2de9A1 ARG 211 HA 0.07 0.12 0.47 -0.75 4.34 4.25 2de9A1 ARG 211 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2de9A1 ARG 211 HB3 0.03 0.03 0.07 -0.04 1.80 1.89 2de9A1 ARG 211 HG2 0.05 0.02 0.04 -0.04 1.67 1.74 2de9A1 ARG 211 HG3 0.09 -0.00 0.07 -0.04 1.67 1.79 2de9A1 ARG 211 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2de9A1 ARG 211 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 2de9A1 LEU 212 H 0.01 -0.00 -0.22 -0.55 8.37 7.61 2de9A1 LEU 212 HA -0.00 0.15 0.54 -0.75 4.35 4.28 2de9A1 LEU 212 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 2de9A1 LEU 212 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 2de9A1 LEU 212 HG -0.03 0.00 -0.03 -0.04 1.64 1.55 2de9A1 LEU 212 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2de9A1 LEU 212 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.59 2de9A1 GLY 213 H 0.03 0.23 -0.34 -0.55 8.43 7.80 2de9A1 GLY 213 HA2 0.03 0.03 0.26 -0.51 4.01 3.81 2de9A1 GLY 213 HA3 0.01 0.08 0.19 -0.51 4.01 3.78 2de9A1 CYS 214 H 0.03 0.05 0.04 -0.55 8.50 8.08 2de9A1 CYS 214 HA 0.06 0.12 0.59 -0.75 4.58 4.59 2de9A1 CYS 214 HB2 0.04 -0.12 0.05 -0.04 2.97 2.90 2de9A1 CYS 214 HB3 0.04 0.27 -0.07 -0.04 2.97 3.17 2de9A1 ASN 215 H 0.02 0.06 -0.13 -0.55 8.53 7.94 2de9A1 ASN 215 HA 0.02 0.15 0.40 -0.75 4.76 4.58 2de9A1 ASN 215 HB2 0.01 -0.07 -0.65 -0.04 2.88 2.14 2de9A1 ASN 215 HB3 0.02 0.02 -0.43 -0.04 2.79 2.37 2de9A1 ASN 215 HD21 0.01 -0.06 0.05 -0.04 7.03 6.98 2de9A1 ASN 215 HD22 0.01 0.39 -0.00 -0.04 7.74 8.09 2de9A1 VAL 216 H 0.00 0.48 -0.27 -0.55 8.24 7.91 2de9A1 VAL 216 HA -0.04 0.15 0.71 -0.75 4.13 4.20 2de9A1 VAL 216 HB -0.08 0.05 -0.04 -0.04 2.12 2.01 2de9A1 VAL 216 HG13 -0.12 0.05 -0.18 -0.04 0.97 0.68 2de9A1 VAL 216 HG23 -0.03 -0.05 -0.43 -0.04 0.95 0.40 2de9A1 THR 217 H -0.07 0.16 0.06 -0.55 8.28 7.89 2de9A1 THR 217 HA -0.07 0.07 0.29 -0.75 4.39 3.92 2de9A1 THR 217 HB -0.09 -0.00 0.07 -0.04 4.32 4.25 2de9A1 THR 217 HG23 -0.09 0.03 -0.08 -0.04 1.22 1.04 2de9A1 ARG 218 H -0.14 0.42 0.29 -0.55 8.46 8.48 2de9A1 ARG 218 HA -0.50 -0.04 0.36 -0.75 4.34 3.40 2de9A1 ARG 218 HB2 -0.38 0.23 0.03 -0.04 1.90 1.74 2de9A1 ARG 218 HB3 -0.87 0.15 0.23 -0.04 1.80 1.28 2de9A1 ARG 218 HG2 -0.58 -0.04 0.02 -0.04 1.67 1.03 2de9A1 ARG 218 HG3 -0.26 -0.08 -0.20 -0.04 1.67 1.08 2de9A1 ARG 218 HD2 -0.24 0.03 -0.04 -0.04 3.22 2.94 2de9A1 ARG 218 HD3 -0.46 -0.03 -0.06 -0.04 3.22 2.63 2de9A1 LYS 219 H -0.14 0.25 -0.31 -0.55 8.42 7.66 2de9A1 LYS 219 HA -0.71 0.16 0.65 -0.75 4.32 3.67 2de9A1 LYS 219 HB2 -0.20 0.02 -0.01 -0.04 1.87 1.64 2de9A1 LYS 219 HB3 -0.38 -0.13 0.13 -0.04 1.79 1.36 2de9A1 LYS 219 HG2 -0.42 0.16 -0.43 -0.04 1.46 0.73 2de9A1 LYS 219 HG3 -0.42 -0.17 -0.08 -0.04 1.46 0.75 2de9A1 LYS 219 HD2 -1.67 -0.18 -0.01 -0.04 1.69 -0.22 2de9A1 LYS 219 HD3 -1.33 0.14 0.02 -0.04 1.68 0.46 2de9A1 LYS 219 HE2 -0.42 -0.21 -0.02 -0.04 2.99 2.30 2de9A1 LYS 219 HE3 -0.55 0.06 0.05 -0.04 2.99 2.50 2de9A1 PRO 220 HA 0.16 -0.10 0.39 -0.51 4.44 4.38 2de9A1 PRO 220 HB2 0.20 0.01 -0.31 -0.04 2.28 2.13 2de9A1 PRO 220 HB3 0.19 0.10 -0.60 -0.04 2.02 1.66 2de9A1 PRO 220 HG2 0.53 0.03 -0.14 -0.04 2.03 2.40 2de9A1 PRO 220 HG3 0.38 0.01 -0.14 -0.04 2.03 2.24 2de9A1 PRO 220 HD2 0.28 0.25 -0.23 -0.04 3.68 3.94 2de9A1 PRO 220 HD3 0.21 0.03 -0.25 -0.04 3.65 3.60 2de9A1 THR 221 H 0.11 0.25 0.34 -0.55 8.28 8.43 2de9A1 THR 221 HA -0.09 0.13 0.61 -0.75 4.39 4.28 2de9A1 THR 221 HB 0.06 0.03 0.14 -0.04 4.32 4.51 2de9A1 THR 221 HG23 -0.64 0.01 -0.08 -0.04 1.22 0.47 2de9A1 VAL 222 H -0.68 0.63 0.41 -0.55 8.24 8.06 2de9A1 VAL 222 HA -0.35 0.26 1.07 -0.75 4.13 4.35 2de9A1 VAL 222 HB -2.26 -0.08 0.11 -0.04 2.12 -0.15 2de9A1 VAL 222 HG13 -0.58 -0.00 -0.13 -0.04 0.97 0.22 2de9A1 VAL 222 HG23 -1.27 0.05 -0.15 -0.04 0.95 -0.47 2de9A1 PHE 223 H 0.04 0.78 0.36 -0.55 8.34 8.97 2de9A1 PHE 223 HA -0.14 0.11 1.05 -0.75 4.62 4.88 2de9A1 PHE 223 HB2 -0.08 -0.00 -0.10 -0.04 3.15 2.93 2de9A1 PHE 223 HB3 -0.08 -0.11 -0.21 -0.04 3.06 2.62 2de9A1 PHE 223 HD2 -0.10 0.17 -0.37 -0.04 7.28 6.94 2de9A1 PHE 223 HE2 -0.08 0.08 -0.20 -0.04 7.38 7.14 2de9A1 PHE 223 HZ -0.07 -0.02 -0.16 -0.04 7.32 7.03 2de9A1 THR 224 H 0.03 0.70 0.34 -0.55 8.28 8.81 2de9A1 THR 224 HA -0.00 0.10 0.61 -0.75 4.39 4.35 2de9A1 THR 224 HB -0.10 -0.05 0.15 -0.04 4.32 4.29 2de9A1 THR 224 HG23 -0.29 -0.01 -0.17 -0.04 1.22 0.71 2de9A1 ARG 225 H 0.08 0.73 0.36 -0.55 8.46 9.08 2de9A1 ARG 225 HA 0.06 0.20 0.63 -0.75 4.34 4.47 2de9A1 ARG 225 HB2 0.04 0.01 -0.37 -0.04 1.90 1.54 2de9A1 ARG 225 HB3 0.06 0.01 -0.03 -0.04 1.80 1.81 2de9A1 ARG 225 HG2 0.04 -0.25 -0.18 -0.04 1.67 1.23 2de9A1 ARG 225 HG3 0.05 0.05 -0.01 -0.04 1.67 1.72 2de9A1 ARG 225 HD2 0.02 0.13 -0.02 -0.04 3.22 3.32 2de9A1 ARG 225 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 2de9A1 VAL 226 H 0.04 0.60 0.20 -0.55 8.24 8.53 2de9A1 VAL 226 HA 0.11 0.02 0.25 -0.75 4.13 3.76 2de9A1 VAL 226 HB -0.03 0.06 0.10 -0.04 2.12 2.20 2de9A1 VAL 226 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 2de9A1 VAL 226 HG23 0.00 0.03 -0.31 -0.04 0.95 0.63 2de9A1 SER 227 H 0.00 0.22 -0.15 -0.55 8.46 7.99 2de9A1 SER 227 HA -0.00 0.12 0.28 -0.75 4.49 4.13 2de9A1 SER 227 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.94 2de9A1 SER 227 HB3 -0.08 0.03 0.04 -0.04 3.93 3.89 2de9A1 ALA 228 H 0.09 0.52 -0.57 -0.55 8.40 7.90 2de9A1 ALA 228 HA -0.09 0.08 0.74 -0.75 4.34 4.32 2de9A1 ALA 228 HB3 -0.16 0.05 0.10 -0.04 1.41 1.37 2de9A1 TYR 229 H 0.20 0.60 -0.12 -0.55 8.29 8.43 2de9A1 TYR 229 HA 0.14 0.17 0.99 -0.75 4.56 5.11 2de9A1 TYR 229 HB2 0.12 0.14 0.05 -0.04 3.06 3.32 2de9A1 TYR 229 HB3 0.33 -0.10 0.14 -0.04 2.98 3.31 2de9A1 TYR 229 HD2 -0.10 0.11 -0.05 -0.04 7.15 7.07 2de9A1 TYR 229 HE2 -0.37 0.05 0.01 -0.04 6.85 6.50 2de9A1 ILE 230 H 0.09 0.22 -0.15 -0.55 8.25 7.86 2de9A1 ILE 230 HA 0.08 0.11 0.36 -0.75 4.18 3.98 2de9A1 ILE 230 HB 0.02 -0.05 0.10 -0.04 1.89 1.93 2de9A1 ILE 230 HG12 0.03 -0.03 0.04 -0.04 1.49 1.50 2de9A1 ILE 230 HG13 0.00 0.03 -0.03 -0.04 1.21 1.17 2de9A1 ILE 230 HG23 0.00 0.00 -0.08 -0.04 0.93 0.81 2de9A1 ILE 230 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 2de9A1 SER 231 H 0.06 0.14 -0.18 -0.55 8.46 7.94 2de9A1 SER 231 HA 0.01 0.10 0.41 -0.75 4.49 4.25 2de9A1 SER 231 HB2 0.06 0.01 0.04 -0.04 3.95 4.02 2de9A1 SER 231 HB3 0.03 0.05 -0.02 -0.04 3.93 3.95 2de9A1 TRP 232 H 0.30 0.08 -0.29 -0.55 7.97 7.51 2de9A1 TRP 232 HA -0.00 0.06 0.36 -0.75 4.62 4.28 2de9A1 TRP 232 HB2 0.17 -0.01 0.10 -0.04 3.23 3.45 2de9A1 TRP 232 HB3 0.23 0.11 0.13 -0.04 3.23 3.67 2de9A1 TRP 232 HD1 -0.09 0.00 0.02 -0.04 7.22 7.11 2de9A1 TRP 232 HE1 -0.24 0.05 -0.01 -0.04 10.20 9.96 2de9A1 TRP 232 HE3 0.12 0.04 -0.13 -0.04 7.59 7.58 2de9A1 TRP 232 HZ2 -0.01 0.10 -0.45 -0.04 7.44 7.05 2de9A1 TRP 232 HZ3 -0.01 -0.01 -0.22 -0.04 7.13 6.84 2de9A1 TRP 232 HH2 0.02 0.05 -0.11 -0.04 7.19 7.11 2de9A1 ILE 233 H 0.24 0.65 -0.10 -0.55 8.25 8.49 2de9A1 ILE 233 HA -0.51 0.00 0.36 -0.75 4.18 3.27 2de9A1 ILE 233 HB 0.01 0.10 0.13 -0.04 1.89 2.08 2de9A1 ILE 233 HG12 0.20 -0.05 -0.04 -0.04 1.49 1.57 2de9A1 ILE 233 HG13 0.43 0.14 0.03 -0.04 1.21 1.77 2de9A1 ILE 233 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 2de9A1 ILE 233 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 2de9A1 ASN 234 H -0.10 0.58 -0.10 -0.55 8.53 8.37 2de9A1 ASN 234 HA -0.21 0.00 0.39 -0.75 4.76 4.19 2de9A1 ASN 234 HB2 -0.08 0.07 0.17 -0.04 2.88 3.00 2de9A1 ASN 234 HB3 -0.10 -0.03 -0.00 -0.04 2.79 2.62 2de9A1 ASN 234 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.89 2de9A1 ASN 234 HD22 -0.04 -0.04 -0.04 -0.04 7.74 7.58 2de9A1 ASN 235 H -0.19 0.63 -0.16 -0.55 8.53 8.26 2de9A1 ASN 235 HA -0.15 0.01 0.39 -0.75 4.76 4.25 2de9A1 ASN 235 HB2 -0.22 0.08 0.15 -0.04 2.88 2.85 2de9A1 ASN 235 HB3 -0.15 -0.03 -0.03 -0.04 2.79 2.54 2de9A1 ASN 235 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.83 2de9A1 ASN 235 HD22 -0.00 -0.05 -0.11 -0.04 7.74 7.54 2de9A1 VAL 236 H -0.59 0.54 -0.15 -0.55 8.24 7.49 2de9A1 VAL 236 HA -0.36 0.04 0.39 -0.75 4.13 3.44 2de9A1 VAL 236 HB -0.90 0.08 0.13 -0.04 2.12 1.39 2de9A1 VAL 236 HG13 -0.48 -0.02 -0.17 -0.04 0.97 0.27 2de9A1 VAL 236 HG23 -1.25 0.04 -0.01 -0.04 0.95 -0.31 2de9A1 ILE 237 H -0.62 0.60 -0.06 -0.55 8.25 7.63 2de9A1 ILE 237 HA -1.08 -0.02 0.36 -0.75 4.18 2.68 2de9A1 ILE 237 HB -0.44 0.09 0.09 -0.04 1.89 1.59 2de9A1 ILE 237 HG12 -2.03 -0.07 -0.04 -0.04 1.49 -0.69 2de9A1 ILE 237 HG13 -0.90 0.15 0.04 -0.04 1.21 0.47 2de9A1 ILE 237 HG23 -0.37 -0.02 -0.11 -0.04 0.93 0.39 2de9A1 ILE 237 HD13 -0.41 -0.03 -0.11 -0.04 0.88 0.29 2de9A1 ALA 238 H -0.25 0.51 -0.27 -0.55 8.40 7.84 2de9A1 ALA 238 HA -0.08 0.00 0.40 -0.75 4.34 3.91 2de9A1 ALA 238 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.36 2de9A1 SER 239 H -0.14 0.27 -0.61 -0.55 8.46 7.44 2de9A1 SER 239 HA -0.02 0.00 0.61 -0.75 4.49 4.33 2de9A1 SER 239 HB2 -0.02 -0.09 0.05 -0.04 3.95 3.85 2de9A1 SER 239 HB3 -0.05 -0.06 -0.04 -0.04 3.93 3.74 2de9A1 ASN 240 H 0.07 0.28 -0.24 -0.55 8.53 8.09 2de9A1 ASN 240 HA 0.11 0.23 0.67 -0.75 4.76 5.02 2de9A1 ASN 240 HB2 0.57 -0.00 0.02 -0.04 2.88 3.43 2de9A1 ASN 240 HB3 0.17 -0.03 0.04 -0.04 2.79 2.94 2de9A1 ASN 240 HD21 0.03 -0.06 -0.12 -0.04 7.03 6.84 2de9A1 ASN 240 HD22 0.07 0.31 -0.06 -0.04 7.74 8.01