============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 22 0.900 35.312 4.752 129.903 -99.200 -91.000 TYR 26 0.840 33.343 -2.296 123.601 -99.200 -91.000 HIS 31 0.900 48.444 4.694 118.089 -99.200 -91.000 TYR 32 0.840 50.656 8.460 123.334 -99.200 -91.000 HIS 33 0.900 53.899 9.506 115.435 -99.200 -91.000 PHE 79 1.000 44.579 -10.241 123.955 -99.200 -91.000 PHE 82 1.000 42.043 -2.206 129.509 -99.200 -91.000 PHE 95 1.000 43.497 14.747 103.916 -99.200 -91.000 TYR 96 0.840 51.716 13.742 103.995 -99.200 -91.000 PHE 120 1.000 48.873 -7.462 106.203 -99.200 -91.000 PHE 126 1.000 40.742 -8.161 117.197 -99.200 -91.000 PHE 150 1.000 45.018 15.745 99.594 -99.200 -91.000 TYR 153 0.840 43.439 10.247 102.450 -99.200 -91.000 HIS 158 0.900 40.210 3.379 95.816 -99.200 -91.000 TYR 174 0.840 40.352 -17.857 112.479 -99.200 -91.000 TRP 200 1.040 36.207 20.542 101.139 -99.200 -91.000 TRP6 200 1.020 35.658 18.693 99.760 -99.200 -91.000 PHE 222 1.000 24.293 -0.992 113.106 -99.200 -91.000 TYR 230 0.840 23.922 -12.947 108.362 -99.200 -91.000 HIS 246 0.900 25.776 17.275 89.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x9nD1 ALA 3 HA -0.15 -0.06 0.24 -0.75 4.34 3.61 2x9nD1 ALA 3 HB3 -0.15 0.03 0.07 -0.04 1.41 1.31 2x9nD1 PRO 4 HA -0.10 0.05 0.43 -0.51 4.44 4.31 2x9nD1 PRO 4 HB2 -0.19 -0.02 -0.01 -0.04 2.28 2.02 2x9nD1 PRO 4 HB3 -0.18 0.02 0.08 -0.04 2.02 1.89 2x9nD1 PRO 4 HG2 -1.27 -0.03 -0.13 -0.04 2.03 0.57 2x9nD1 PRO 4 HG3 -0.68 0.02 -0.03 -0.04 2.03 1.30 2x9nD1 PRO 4 HD2 -0.33 0.22 0.09 -0.04 3.68 3.62 2x9nD1 PRO 4 HD3 -0.24 0.08 0.12 -0.04 3.65 3.57 2x9nD1 ALA 5 H 0.03 0.06 0.19 -0.55 8.40 8.13 2x9nD1 ALA 5 HA -0.02 0.37 1.09 -0.75 4.34 5.02 2x9nD1 ALA 5 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 2x9nD1 ALA 6 H 0.07 0.71 0.38 -0.55 8.40 9.02 2x9nD1 ALA 6 HA 0.06 0.24 1.09 -0.75 4.34 4.98 2x9nD1 ALA 6 HB3 -0.15 0.00 -0.11 -0.04 1.41 1.11 2x9nD1 VAL 7 H 0.05 0.69 0.40 -0.55 8.24 8.84 2x9nD1 VAL 7 HA 0.09 0.14 1.04 -0.75 4.13 4.65 2x9nD1 VAL 7 HB 0.06 0.00 0.25 -0.04 2.12 2.39 2x9nD1 VAL 7 HG13 0.05 -0.04 -0.20 -0.04 0.97 0.74 2x9nD1 VAL 7 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 2x9nD1 VAL 8 H 0.07 0.69 0.30 -0.55 8.24 8.74 2x9nD1 VAL 8 HA 0.00 0.20 1.00 -0.75 4.13 4.59 2x9nD1 VAL 8 HB 0.04 -0.04 0.16 -0.04 2.12 2.25 2x9nD1 VAL 8 HG13 0.02 0.03 -0.07 -0.04 0.97 0.90 2x9nD1 VAL 8 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 2x9nD1 THR 9 H 0.01 0.59 0.30 -0.55 8.28 8.64 2x9nD1 THR 9 HA 0.22 0.07 0.87 -0.75 4.39 4.80 2x9nD1 THR 9 HB -0.15 -0.04 0.12 -0.04 4.32 4.21 2x9nD1 THR 9 HG23 -0.15 0.07 -0.02 -0.04 1.22 1.07 2x9nD1 GLY 10 H 0.82 0.12 0.08 -0.55 8.43 8.90 2x9nD1 GLY 10 HA2 0.15 -0.09 0.40 -0.51 4.01 3.96 2x9nD1 GLY 10 HA3 0.13 0.02 0.45 -0.51 4.01 4.10 2x9nD1 ALA 11 H 0.11 0.60 0.02 -0.55 8.40 8.59 2x9nD1 ALA 11 HA 0.05 0.02 0.27 -0.75 4.34 3.92 2x9nD1 ALA 11 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 2x9nD1 ALA 12 H 0.05 0.02 -0.21 -0.55 8.40 7.71 2x9nD1 ALA 12 HA -0.01 0.23 0.34 -0.75 4.34 4.15 2x9nD1 ALA 12 HB3 -0.01 -0.05 -0.01 -0.04 1.41 1.30 2x9nD1 LYS 13 H 0.02 0.20 -0.23 -0.55 8.42 7.86 2x9nD1 LYS 13 HA -0.00 0.28 0.92 -0.75 4.32 4.76 2x9nD1 LYS 13 HB2 0.01 -0.03 -0.07 -0.04 1.87 1.74 2x9nD1 LYS 13 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2x9nD1 LYS 13 HG2 -0.01 0.15 -0.16 -0.04 1.46 1.40 2x9nD1 LYS 13 HG3 0.00 -0.17 -0.42 -0.04 1.46 0.83 2x9nD1 LYS 13 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.57 2x9nD1 LYS 13 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 2x9nD1 LYS 13 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.81 2x9nD1 LYS 13 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.91 2x9nD1 ARG 14 H -0.00 0.20 0.13 -0.55 8.46 8.23 2x9nD1 ARG 14 HA -0.01 0.07 0.34 -0.75 4.34 3.98 2x9nD1 ARG 14 HB2 -0.00 0.08 -0.30 -0.04 1.90 1.63 2x9nD1 ARG 14 HB3 -0.02 -0.01 0.17 -0.04 1.80 1.90 2x9nD1 ARG 14 HG2 -0.01 0.07 0.05 -0.04 1.67 1.73 2x9nD1 ARG 14 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.61 2x9nD1 ARG 14 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 2x9nD1 ARG 14 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 2x9nD1 ILE 15 H -0.02 0.19 0.22 -0.55 8.25 8.09 2x9nD1 ILE 15 HA -0.01 -0.01 0.41 -0.75 4.18 3.81 2x9nD1 ILE 15 HB -0.02 0.06 0.19 -0.04 1.89 2.08 2x9nD1 ILE 15 HG12 -0.03 -0.02 0.09 -0.04 1.49 1.48 2x9nD1 ILE 15 HG13 -0.04 -0.12 0.10 -0.04 1.21 1.12 2x9nD1 ILE 15 HG23 -0.02 0.04 -0.09 -0.04 0.93 0.81 2x9nD1 ILE 15 HD13 -0.06 0.02 0.03 -0.04 0.88 0.83 2x9nD1 GLY 16 H 0.01 0.17 0.04 -0.55 8.43 8.09 2x9nD1 GLY 16 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 2x9nD1 GLY 16 HA3 0.03 0.29 0.27 -0.51 4.01 4.09 2x9nD1 ARG 17 H 0.01 0.34 -0.61 -0.55 8.46 7.64 2x9nD1 ARG 17 HA 0.01 0.27 0.39 -0.75 4.34 4.25 2x9nD1 ARG 17 HB2 0.00 -0.12 -0.60 -0.04 1.90 1.13 2x9nD1 ARG 17 HB3 -0.00 -0.01 -0.26 -0.04 1.80 1.49 2x9nD1 ARG 17 HG2 -0.01 -0.04 -0.18 -0.04 1.67 1.40 2x9nD1 ARG 17 HG3 -0.01 0.11 -0.06 -0.04 1.67 1.67 2x9nD1 ARG 17 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2x9nD1 ARG 17 HD3 -0.01 -0.08 -0.08 -0.04 3.22 3.01 2x9nD1 ALA 18 H -0.00 0.40 -0.23 -0.55 8.40 8.02 2x9nD1 ALA 18 HA -0.00 0.04 0.32 -0.75 4.34 3.95 2x9nD1 ALA 18 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.28 2x9nD1 ILE 19 H -0.01 0.55 -0.20 -0.55 8.25 8.05 2x9nD1 ILE 19 HA -0.01 -0.00 0.51 -0.75 4.18 3.92 2x9nD1 ILE 19 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2x9nD1 ILE 19 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.37 2x9nD1 ILE 19 HG13 -0.01 0.07 0.01 -0.04 1.21 1.24 2x9nD1 ILE 19 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 2x9nD1 ILE 19 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 2x9nD1 ALA 20 H 0.00 0.64 -0.08 -0.55 8.40 8.41 2x9nD1 ALA 20 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2x9nD1 ALA 20 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2x9nD1 VAL 21 H 0.01 0.59 -0.17 -0.55 8.24 8.12 2x9nD1 VAL 21 HA 0.03 0.06 0.42 -0.75 4.13 3.87 2x9nD1 VAL 21 HB 0.01 0.03 0.11 -0.04 2.12 2.23 2x9nD1 VAL 21 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2x9nD1 VAL 21 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 2x9nD1 LYS 22 H 0.02 0.52 -0.19 -0.55 8.42 8.21 2x9nD1 LYS 22 HA 0.04 0.01 0.42 -0.75 4.32 4.03 2x9nD1 LYS 22 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 2x9nD1 LYS 22 HB3 0.01 0.00 0.06 -0.04 1.79 1.81 2x9nD1 LYS 22 HG2 0.03 0.04 -0.07 -0.04 1.46 1.42 2x9nD1 LYS 22 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.40 2x9nD1 LYS 22 HD2 0.01 -0.01 -0.33 -0.04 1.69 1.32 2x9nD1 LYS 22 HD3 0.02 0.00 -0.12 -0.04 1.68 1.55 2x9nD1 LYS 22 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2x9nD1 LYS 22 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2x9nD1 LEU 23 H -0.00 0.63 -0.15 -0.55 8.37 8.30 2x9nD1 LEU 23 HA -0.00 0.02 0.35 -0.75 4.35 3.97 2x9nD1 LEU 23 HB2 -0.04 0.07 0.05 -0.04 1.64 1.67 2x9nD1 LEU 23 HB3 -0.22 0.01 -0.12 -0.04 1.64 1.27 2x9nD1 LEU 23 HG -0.13 0.00 -0.06 -0.04 1.64 1.42 2x9nD1 LEU 23 HD13 -0.18 -0.03 -0.21 -0.04 0.93 0.46 2x9nD1 LEU 23 HD23 -0.56 0.00 -0.14 -0.04 0.89 0.15 2x9nD1 HIS 24 H 0.14 0.52 -0.26 -0.55 8.41 8.26 2x9nD1 HIS 24 HA 0.05 0.39 0.38 -0.75 4.63 4.69 2x9nD1 HIS 24 HB2 0.01 -0.02 0.07 -0.04 3.26 3.29 2x9nD1 HIS 24 HB3 0.01 0.00 0.15 -0.04 3.20 3.33 2x9nD1 HIS 24 HD2 -0.01 0.06 0.04 -0.04 6.97 7.01 2x9nD1 HIS 24 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2x9nD1 GLN 25 H 0.11 0.50 -0.18 -0.55 8.47 8.36 2x9nD1 GLN 25 HA 0.04 0.03 0.35 -0.75 4.36 4.02 2x9nD1 GLN 25 HB2 0.05 0.04 0.12 -0.04 2.15 2.31 2x9nD1 GLN 25 HB3 0.04 -0.08 0.02 -0.04 2.02 1.96 2x9nD1 GLN 25 HG2 0.07 -0.03 0.01 -0.04 2.40 2.41 2x9nD1 GLN 25 HG3 0.11 0.13 0.03 -0.04 2.39 2.61 2x9nD1 GLN 25 HE21 0.02 -0.10 -0.07 -0.04 6.97 6.79 2x9nD1 GLN 25 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 2x9nD1 THR 26 H 0.07 0.40 -0.38 -0.55 8.28 7.82 2x9nD1 THR 26 HA 0.03 -0.03 0.52 -0.75 4.39 4.15 2x9nD1 THR 26 HB 0.21 0.13 0.10 -0.04 4.32 4.72 2x9nD1 THR 26 HG23 0.11 -0.03 0.01 -0.04 1.22 1.26 2x9nD1 GLY 27 H -0.04 0.43 -0.38 -0.55 8.43 7.89 2x9nD1 GLY 27 HA2 -0.16 -0.01 0.24 -0.51 4.01 3.58 2x9nD1 GLY 27 HA3 -0.14 0.10 0.89 -0.51 4.01 4.35 2x9nD1 TYR 28 H 0.16 0.34 0.00 -0.55 8.29 8.25 2x9nD1 TYR 28 HA -0.12 0.23 0.47 -0.75 4.56 4.38 2x9nD1 TYR 28 HB2 -0.05 -0.12 -0.34 -0.04 3.06 2.52 2x9nD1 TYR 28 HB3 -0.08 0.10 -0.21 -0.04 2.98 2.75 2x9nD1 TYR 28 HD2 -0.05 0.03 -0.30 -0.04 7.15 6.80 2x9nD1 TYR 28 HE2 -0.02 -0.02 -0.16 -0.04 6.85 6.61 2x9nD1 ARG 29 H -0.19 0.62 0.31 -0.55 8.46 8.65 2x9nD1 ARG 29 HA -0.19 0.26 0.85 -0.75 4.34 4.51 2x9nD1 ARG 29 HB2 -0.82 -0.02 0.10 -0.04 1.90 1.13 2x9nD1 ARG 29 HB3 -1.98 -0.07 0.02 -0.04 1.80 -0.27 2x9nD1 ARG 29 HG2 -0.29 -0.05 0.12 -0.04 1.67 1.41 2x9nD1 ARG 29 HG3 -0.29 0.07 -0.00 -0.04 1.67 1.41 2x9nD1 ARG 29 HD2 -0.50 -0.05 0.03 -0.04 3.22 2.66 2x9nD1 ARG 29 HD3 -0.12 -0.01 0.04 -0.04 3.22 3.09 2x9nD1 VAL 30 H -0.01 0.60 0.34 -0.55 8.24 8.62 2x9nD1 VAL 30 HA 0.08 0.28 1.14 -0.75 4.13 4.88 2x9nD1 VAL 30 HB 0.08 0.00 -0.13 -0.04 2.12 2.04 2x9nD1 VAL 30 HG13 0.08 -0.00 -0.35 -0.04 0.97 0.65 2x9nD1 VAL 30 HG23 0.11 0.07 -0.01 -0.04 0.95 1.07 2x9nD1 VAL 31 H 0.17 0.74 0.41 -0.55 8.24 9.01 2x9nD1 VAL 31 HA 0.19 0.21 0.89 -0.75 4.13 4.67 2x9nD1 VAL 31 HB 0.14 -0.08 0.25 -0.04 2.12 2.38 2x9nD1 VAL 31 HG13 0.11 -0.02 -0.29 -0.04 0.97 0.72 2x9nD1 VAL 31 HG23 0.17 0.03 -0.16 -0.04 0.95 0.95 2x9nD1 ILE 32 H 0.12 0.84 0.29 -0.55 8.25 8.95 2x9nD1 ILE 32 HA 0.10 0.11 0.74 -0.75 4.18 4.37 2x9nD1 ILE 32 HB 0.09 0.01 0.17 -0.04 1.89 2.12 2x9nD1 ILE 32 HG12 0.04 0.01 -0.11 -0.04 1.49 1.39 2x9nD1 ILE 32 HG13 0.08 0.04 -0.24 -0.04 1.21 1.05 2x9nD1 ILE 32 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.73 2x9nD1 ILE 32 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2x9nD1 HIS 33 H 0.19 0.61 0.27 -0.55 8.41 8.93 2x9nD1 HIS 33 HA 0.06 0.39 0.98 -0.75 4.63 5.31 2x9nD1 HIS 33 HB2 0.02 0.09 0.04 -0.04 3.26 3.37 2x9nD1 HIS 33 HB3 0.04 0.08 0.21 -0.04 3.20 3.48 2x9nD1 HIS 33 HD2 -0.07 0.09 -0.10 -0.04 6.97 6.84 2x9nD1 HIS 33 HE1 0.02 -0.09 -0.08 -0.04 7.75 7.56 2x9nD1 TYR 34 H -0.77 0.74 0.45 -0.55 8.29 8.15 2x9nD1 TYR 34 HA -0.33 -0.06 0.61 -0.75 4.56 4.03 2x9nD1 TYR 34 HB2 -0.09 -0.27 -0.04 -0.04 3.06 2.62 2x9nD1 TYR 34 HB3 -0.11 0.11 -0.25 -0.04 2.98 2.69 2x9nD1 TYR 34 HD2 -0.07 -0.01 -0.45 -0.04 7.15 6.58 2x9nD1 TYR 34 HE2 -0.02 0.03 -0.22 -0.04 6.85 6.60 2x9nD1 HIS 35 H 0.11 -0.06 0.13 -0.55 8.41 8.04 2x9nD1 HIS 35 HA -0.11 0.23 0.82 -0.75 4.63 4.81 2x9nD1 HIS 35 HB2 0.07 0.16 0.10 -0.04 3.26 3.55 2x9nD1 HIS 35 HB3 0.05 -0.13 0.22 -0.04 3.20 3.30 2x9nD1 HIS 35 HD2 0.01 0.02 -0.17 -0.04 6.97 6.78 2x9nD1 HIS 35 HE1 0.05 0.04 0.00 -0.04 7.75 7.79 2x9nD1 ASN 36 H -0.00 0.07 0.19 -0.55 8.53 8.24 2x9nD1 ASN 36 HA -0.10 0.29 0.81 -0.75 4.76 5.00 2x9nD1 ASN 36 HB2 -0.06 -0.02 0.10 -0.04 2.88 2.86 2x9nD1 ASN 36 HB3 -0.07 0.06 0.09 -0.04 2.79 2.82 2x9nD1 ASN 36 HD21 -0.15 0.05 0.01 -0.04 7.03 6.89 2x9nD1 ASN 36 HD22 -0.05 0.00 0.04 -0.04 7.74 7.69 2x9nD1 SER 37 H 0.12 -0.03 -0.05 -0.55 8.46 7.95 2x9nD1 SER 37 HA -0.03 0.22 0.52 -0.75 4.49 4.45 2x9nD1 SER 37 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 2x9nD1 SER 37 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 2x9nD1 ALA 38 H -0.06 0.49 -0.12 -0.55 8.40 8.16 2x9nD1 ALA 38 HA -1.17 0.07 0.19 -0.75 4.34 2.68 2x9nD1 ALA 38 HB3 -0.07 0.05 0.00 -0.04 1.41 1.35 2x9nD1 GLU 39 H -0.11 0.13 -0.05 -0.55 8.60 8.02 2x9nD1 GLU 39 HA -0.10 0.13 0.37 -0.75 4.29 3.94 2x9nD1 GLU 39 HB2 -0.06 0.05 0.10 -0.04 2.09 2.14 2x9nD1 GLU 39 HB3 -0.06 -0.06 0.08 -0.04 1.99 1.91 2x9nD1 GLU 39 HG2 -0.05 0.01 -0.21 -0.04 2.34 2.05 2x9nD1 GLU 39 HG3 -0.05 0.04 0.03 -0.04 2.34 2.31 2x9nD1 ALA 40 H -0.10 0.02 -0.25 -0.55 8.40 7.53 2x9nD1 ALA 40 HA -0.06 0.10 0.46 -0.75 4.34 4.08 2x9nD1 ALA 40 HB3 -0.05 0.05 0.04 -0.04 1.41 1.40 2x9nD1 ALA 41 H -0.23 0.42 -0.21 -0.55 8.40 7.83 2x9nD1 ALA 41 HA -0.08 0.06 0.42 -0.75 4.34 3.98 2x9nD1 ALA 41 HB3 -0.38 0.01 -0.00 -0.04 1.41 1.00 2x9nD1 VAL 42 H -0.21 0.56 -0.09 -0.55 8.24 7.95 2x9nD1 VAL 42 HA -0.07 0.04 0.42 -0.75 4.13 3.78 2x9nD1 VAL 42 HB -0.10 0.06 0.13 -0.04 2.12 2.18 2x9nD1 VAL 42 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.82 2x9nD1 VAL 42 HG23 -0.12 0.02 0.02 -0.04 0.95 0.82 2x9nD1 SER 43 H -0.08 0.54 -0.12 -0.55 8.46 8.25 2x9nD1 SER 43 HA -0.04 0.03 0.49 -0.75 4.49 4.21 2x9nD1 SER 43 HB2 -0.04 0.00 0.12 -0.04 3.95 3.98 2x9nD1 SER 43 HB3 -0.05 0.00 0.14 -0.04 3.93 3.98 2x9nD1 LEU 44 H -0.05 0.52 -0.18 -0.55 8.37 8.11 2x9nD1 LEU 44 HA -0.04 0.01 0.54 -0.75 4.35 4.11 2x9nD1 LEU 44 HB2 -0.03 0.00 0.13 -0.04 1.64 1.70 2x9nD1 LEU 44 HB3 -0.03 0.11 0.18 -0.04 1.64 1.85 2x9nD1 LEU 44 HG -0.04 0.02 -0.31 -0.04 1.64 1.26 2x9nD1 LEU 44 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.82 2x9nD1 LEU 44 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2x9nD1 ALA 45 H -0.04 0.52 -0.11 -0.55 8.40 8.23 2x9nD1 ALA 45 HA -0.03 0.02 0.30 -0.75 4.34 3.88 2x9nD1 ALA 45 HB3 0.00 0.03 -0.03 -0.04 1.41 1.38 2x9nD1 ASP 46 H -0.03 0.59 -0.23 -0.55 8.40 8.18 2x9nD1 ASP 46 HA -0.01 0.00 0.39 -0.75 4.63 4.26 2x9nD1 ASP 46 HB2 -0.03 0.10 0.19 -0.04 2.71 2.93 2x9nD1 ASP 46 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 2x9nD1 GLU 47 H -0.04 0.49 -0.22 -0.55 8.60 8.28 2x9nD1 GLU 47 HA -0.03 -0.01 0.39 -0.75 4.29 3.89 2x9nD1 GLU 47 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 2x9nD1 GLU 47 HB3 -0.05 0.13 0.18 -0.04 1.99 2.21 2x9nD1 GLU 47 HG2 -0.04 0.04 -0.24 -0.04 2.34 2.06 2x9nD1 GLU 47 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 2x9nD1 LEU 48 H -0.11 0.51 -0.09 -0.55 8.37 8.13 2x9nD1 LEU 48 HA -0.27 0.04 0.57 -0.75 4.35 3.94 2x9nD1 LEU 48 HB2 -0.25 0.01 0.08 -0.04 1.64 1.43 2x9nD1 LEU 48 HB3 -1.16 0.07 -0.01 -0.04 1.64 0.49 2x9nD1 LEU 48 HG -0.18 0.15 0.02 -0.04 1.64 1.58 2x9nD1 LEU 48 HD13 -0.20 -0.01 -0.14 -0.04 0.93 0.54 2x9nD1 LEU 48 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.48 2x9nD1 ASN 49 H -0.04 0.71 -0.05 -0.55 8.53 8.60 2x9nD1 ASN 49 HA 0.06 0.31 0.42 -0.75 4.76 4.80 2x9nD1 ASN 49 HB2 0.01 0.10 0.14 -0.04 2.88 3.09 2x9nD1 ASN 49 HB3 0.03 -0.12 0.08 -0.04 2.79 2.73 2x9nD1 ASN 49 HD21 0.06 0.46 0.19 -0.04 7.03 7.70 2x9nD1 ASN 49 HD22 0.02 -0.07 -0.07 -0.04 7.74 7.58 2x9nD1 LYS 50 H -0.01 0.40 -0.37 -0.55 8.42 7.89 2x9nD1 LYS 50 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 2x9nD1 LYS 50 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 2x9nD1 LYS 50 HB3 -0.00 0.14 0.11 -0.04 1.79 2.00 2x9nD1 LYS 50 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 2x9nD1 LYS 50 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 2x9nD1 LYS 50 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 2x9nD1 LYS 50 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2x9nD1 LYS 50 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2x9nD1 LYS 50 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2x9nD1 GLU 51 H 0.02 0.30 -0.30 -0.55 8.60 8.08 2x9nD1 GLU 51 HA 0.04 -0.02 0.58 -0.75 4.29 4.14 2x9nD1 GLU 51 HB2 0.16 0.21 0.18 -0.04 2.09 2.60 2x9nD1 GLU 51 HB3 0.12 -0.02 -0.04 -0.04 1.99 2.01 2x9nD1 GLU 51 HG2 0.03 0.07 0.07 -0.04 2.34 2.46 2x9nD1 GLU 51 HG3 0.08 -0.05 0.02 -0.04 2.34 2.35 2x9nD1 ARG 52 H 0.11 0.47 -0.18 -0.55 8.46 8.31 2x9nD1 ARG 52 HA 0.04 0.06 0.69 -0.75 4.34 4.38 2x9nD1 ARG 52 HB2 0.11 -0.00 0.03 -0.04 1.90 2.00 2x9nD1 ARG 52 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 2x9nD1 ARG 52 HG2 0.01 0.09 -0.05 -0.04 1.67 1.68 2x9nD1 ARG 52 HG3 0.04 -0.07 -0.32 -0.04 1.67 1.27 2x9nD1 ARG 52 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.08 2x9nD1 ARG 52 HD3 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2x9nD1 SER 53 H 0.04 0.07 0.07 -0.55 8.46 8.09 2x9nD1 SER 53 HA 0.05 0.03 0.53 -0.75 4.49 4.34 2x9nD1 SER 53 HB2 0.03 0.00 0.10 -0.04 3.95 4.04 2x9nD1 SER 53 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 2x9nD1 ASN 54 H 0.07 0.06 0.26 -0.55 8.53 8.36 2x9nD1 ASN 54 HA 0.11 -0.05 0.37 -0.75 4.76 4.44 2x9nD1 ASN 54 HB2 0.08 0.19 -0.08 -0.04 2.88 3.03 2x9nD1 ASN 54 HB3 0.11 0.04 0.19 -0.04 2.79 3.09 2x9nD1 ASN 54 HD21 0.04 -0.05 0.04 -0.04 7.03 7.01 2x9nD1 ASN 54 HD22 0.05 0.03 0.07 -0.04 7.74 7.86 2x9nD1 THR 55 H 0.13 0.07 -0.04 -0.55 8.28 7.89 2x9nD1 THR 55 HA 0.06 0.27 0.95 -0.75 4.39 4.92 2x9nD1 THR 55 HB 0.03 -0.00 0.15 -0.04 4.32 4.46 2x9nD1 THR 55 HG23 0.00 0.06 -0.27 -0.04 1.22 0.98 2x9nD1 ALA 56 H 0.19 0.12 0.07 -0.55 8.40 8.23 2x9nD1 ALA 56 HA 0.24 0.34 0.95 -0.75 4.34 5.12 2x9nD1 ALA 56 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 2x9nD1 VAL 57 H 0.25 0.66 0.39 -0.55 8.24 8.99 2x9nD1 VAL 57 HA 0.07 0.11 0.80 -0.75 4.13 4.35 2x9nD1 VAL 57 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 2x9nD1 VAL 57 HG13 -0.05 0.02 -0.19 -0.04 0.97 0.71 2x9nD1 VAL 57 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 2x9nD1 VAL 58 H 0.07 0.17 0.18 -0.55 8.24 8.10 2x9nD1 VAL 58 HA 0.14 0.26 1.01 -0.75 4.13 4.79 2x9nD1 VAL 58 HB 0.30 -0.03 0.02 -0.04 2.12 2.37 2x9nD1 VAL 58 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 2x9nD1 VAL 58 HG23 0.12 -0.01 -0.11 -0.04 0.95 0.91 2x9nD1 CYS 59 H 0.19 0.51 0.20 -0.55 8.50 8.86 2x9nD1 CYS 59 HA 0.04 0.12 0.77 -0.75 4.58 4.76 2x9nD1 CYS 59 HB2 0.06 0.13 -0.32 -0.04 2.97 2.80 2x9nD1 CYS 59 HB3 0.10 -0.09 -0.10 -0.04 2.97 2.85 2x9nD1 GLN 60 H -0.13 0.20 0.14 -0.55 8.47 8.14 2x9nD1 GLN 60 HA -0.94 0.24 0.93 -0.75 4.36 3.83 2x9nD1 GLN 60 HB2 -0.38 -0.04 0.04 -0.04 2.15 1.72 2x9nD1 GLN 60 HB3 -0.15 0.01 0.09 -0.04 2.02 1.93 2x9nD1 GLN 60 HG2 -0.66 0.04 -0.03 -0.04 2.40 1.72 2x9nD1 GLN 60 HG3 -0.08 -0.04 -0.03 -0.04 2.39 2.20 2x9nD1 GLN 60 HE21 0.16 -0.15 -0.10 -0.04 6.97 6.84 2x9nD1 GLN 60 HE22 0.06 0.37 0.06 -0.04 7.69 8.15 2x9nD1 ALA 61 H -0.14 0.61 0.40 -0.55 8.40 8.72 2x9nD1 ALA 61 HA 0.01 0.04 0.38 -0.75 4.34 4.02 2x9nD1 ALA 61 HB3 0.06 0.06 -0.09 -0.04 1.41 1.39 2x9nD1 ASP 62 H 0.01 0.18 0.12 -0.55 8.40 8.16 2x9nD1 ASP 62 HA -0.56 -0.01 0.75 -0.75 4.63 4.06 2x9nD1 ASP 62 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 2x9nD1 ASP 62 HB3 -0.05 0.06 0.10 -0.04 2.70 2.77 2x9nD1 LEU 63 H -0.20 0.08 0.09 -0.55 8.37 7.80 2x9nD1 LEU 63 HA -0.06 0.27 0.72 -0.75 4.35 4.52 2x9nD1 LEU 63 HB2 -0.05 -0.07 -0.00 -0.04 1.64 1.48 2x9nD1 LEU 63 HB3 -0.06 0.07 0.05 -0.04 1.64 1.66 2x9nD1 LEU 63 HG -0.09 0.02 -0.31 -0.04 1.64 1.21 2x9nD1 LEU 63 HD13 -0.27 -0.00 -0.07 -0.04 0.93 0.55 2x9nD1 LEU 63 HD23 -0.15 0.05 -0.21 -0.04 0.89 0.54 2x9nD1 THR 64 H -0.10 -0.05 -0.16 -0.55 8.28 7.42 2x9nD1 THR 64 HA -0.00 0.12 0.58 -0.75 4.39 4.33 2x9nD1 THR 64 HB -0.02 -0.02 -0.08 -0.04 4.32 4.16 2x9nD1 THR 64 HG23 0.02 0.06 -0.24 -0.04 1.22 1.02 2x9nD1 ASN 65 H 0.01 0.49 0.29 -0.55 8.53 8.78 2x9nD1 ASN 65 HA 0.01 0.06 0.52 -0.75 4.76 4.60 2x9nD1 ASN 65 HB2 0.01 -0.00 0.21 -0.04 2.88 3.06 2x9nD1 ASN 65 HB3 0.01 -0.07 0.11 -0.04 2.79 2.81 2x9nD1 ASN 65 HD21 0.00 0.04 -0.07 -0.04 7.03 6.96 2x9nD1 ASN 65 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.59 2x9nD1 SER 66 H 0.01 0.33 0.28 -0.55 8.46 8.53 2x9nD1 SER 66 HA 0.01 0.12 0.44 -0.75 4.49 4.31 2x9nD1 SER 66 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 2x9nD1 SER 66 HB3 0.01 0.21 -0.34 -0.04 3.93 3.76 2x9nD1 ASN 67 H 0.01 0.19 0.15 -0.55 8.53 8.33 2x9nD1 ASN 67 HA 0.01 0.14 0.49 -0.75 4.76 4.65 2x9nD1 ASN 67 HB2 0.01 0.07 0.10 -0.04 2.88 3.02 2x9nD1 ASN 67 HB3 0.01 0.02 0.14 -0.04 2.79 2.91 2x9nD1 ASN 67 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 2x9nD1 ASN 67 HD22 0.00 0.04 -0.02 -0.04 7.74 7.73 2x9nD1 VAL 68 H 0.01 0.03 -0.28 -0.55 8.24 7.44 2x9nD1 VAL 68 HA 0.00 0.25 0.74 -0.75 4.13 4.36 2x9nD1 VAL 68 HB 0.00 0.01 0.12 -0.04 2.12 2.21 2x9nD1 VAL 68 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2x9nD1 VAL 68 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 2x9nD1 LEU 69 H 0.00 0.28 -0.25 -0.55 8.37 7.86 2x9nD1 LEU 69 HA -0.01 0.06 0.29 -0.75 4.35 3.94 2x9nD1 LEU 69 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 2x9nD1 LEU 69 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 2x9nD1 LEU 69 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 2x9nD1 LEU 69 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 2x9nD1 LEU 69 HD23 0.01 0.00 -0.24 -0.04 0.89 0.62 2x9nD1 PRO 70 HA -0.01 0.06 0.49 -0.51 4.44 4.48 2x9nD1 PRO 70 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2x9nD1 PRO 70 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 2x9nD1 PRO 70 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 2x9nD1 PRO 70 HG3 0.04 0.03 0.03 -0.04 2.03 2.09 2x9nD1 PRO 70 HD2 0.01 0.22 -0.18 -0.04 3.68 3.69 2x9nD1 PRO 70 HD3 0.02 0.11 0.05 -0.04 3.65 3.79 2x9nD1 ALA 71 H -0.00 0.20 -0.27 -0.55 8.40 7.79 2x9nD1 ALA 71 HA -0.01 0.07 0.41 -0.75 4.34 4.05 2x9nD1 ALA 71 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2x9nD1 SER 72 H -0.01 0.49 -0.08 -0.55 8.46 8.32 2x9nD1 SER 72 HA -0.01 0.03 0.47 -0.75 4.49 4.23 2x9nD1 SER 72 HB2 -0.02 0.10 0.12 -0.04 3.95 4.12 2x9nD1 SER 72 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 2x9nD1 CYS 73 H -0.02 0.56 -0.20 -0.55 8.50 8.30 2x9nD1 CYS 73 HA -0.03 -0.01 0.46 -0.75 4.58 4.25 2x9nD1 CYS 73 HB2 -0.03 0.13 0.04 -0.04 2.97 3.07 2x9nD1 CYS 73 HB3 -0.03 -0.02 -0.18 -0.04 2.97 2.69 2x9nD1 GLU 74 H -0.02 0.53 -0.09 -0.55 8.60 8.48 2x9nD1 GLU 74 HA -0.01 0.04 0.48 -0.75 4.29 4.05 2x9nD1 GLU 74 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 2x9nD1 GLU 74 HB3 -0.02 0.06 0.13 -0.04 1.99 2.12 2x9nD1 GLU 74 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.13 2x9nD1 GLU 74 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 2x9nD1 GLU 75 H -0.00 0.48 -0.32 -0.55 8.60 8.22 2x9nD1 GLU 75 HA 0.01 0.03 0.39 -0.75 4.29 3.96 2x9nD1 GLU 75 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2x9nD1 GLU 75 HB3 0.00 0.12 0.13 -0.04 1.99 2.20 2x9nD1 GLU 75 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.25 2x9nD1 GLU 75 HG3 0.01 -0.00 -0.25 -0.04 2.34 2.06 2x9nD1 ILE 76 H 0.01 0.46 -0.14 -0.55 8.25 8.02 2x9nD1 ILE 76 HA 0.04 0.00 0.52 -0.75 4.18 3.98 2x9nD1 ILE 76 HB -0.01 0.13 0.13 -0.04 1.89 2.11 2x9nD1 ILE 76 HG12 0.05 -0.07 -0.10 -0.04 1.49 1.32 2x9nD1 ILE 76 HG13 0.00 0.22 0.02 -0.04 1.21 1.41 2x9nD1 ILE 76 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.70 2x9nD1 ILE 76 HD13 -0.16 -0.05 -0.13 -0.04 0.88 0.50 2x9nD1 ILE 77 H 0.05 0.48 -0.17 -0.55 8.25 8.07 2x9nD1 ILE 77 HA 0.14 0.02 0.42 -0.75 4.18 4.01 2x9nD1 ILE 77 HB 0.08 0.12 0.07 -0.04 1.89 2.11 2x9nD1 ILE 77 HG12 0.06 0.10 0.05 -0.04 1.49 1.66 2x9nD1 ILE 77 HG13 0.13 -0.00 -0.12 -0.04 1.21 1.17 2x9nD1 ILE 77 HG23 0.23 0.03 -0.23 -0.04 0.93 0.91 2x9nD1 ILE 77 HD13 0.18 -0.02 -0.09 -0.04 0.88 0.91 2x9nD1 ASN 78 H 0.06 0.56 -0.16 -0.55 8.53 8.44 2x9nD1 ASN 78 HA 0.13 0.04 0.38 -0.75 4.76 4.55 2x9nD1 ASN 78 HB2 0.02 0.02 0.14 -0.04 2.88 3.03 2x9nD1 ASN 78 HB3 0.02 -0.06 -0.03 -0.04 2.79 2.69 2x9nD1 ASN 78 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.84 2x9nD1 ASN 78 HD22 -0.01 -0.07 -0.12 -0.04 7.74 7.50 2x9nD1 SER 79 H 0.06 0.50 -0.40 -0.55 8.46 8.07 2x9nD1 SER 79 HA 0.00 -0.02 0.38 -0.75 4.49 4.10 2x9nD1 SER 79 HB2 0.04 0.00 0.11 -0.04 3.95 4.05 2x9nD1 SER 79 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 2x9nD1 CYS 80 H 0.08 0.39 -0.36 -0.55 8.50 8.06 2x9nD1 CYS 80 HA -0.01 0.01 0.38 -0.75 4.58 4.21 2x9nD1 CYS 80 HB2 0.08 -0.06 0.05 -0.04 2.97 3.00 2x9nD1 CYS 80 HB3 -0.02 0.12 0.05 -0.04 2.97 3.07 2x9nD1 PHE 81 H 0.21 0.40 -0.13 -0.55 8.34 8.26 2x9nD1 PHE 81 HA 0.03 -0.04 0.40 -0.75 4.62 4.25 2x9nD1 PHE 81 HB2 -0.02 0.06 0.09 -0.04 3.15 3.24 2x9nD1 PHE 81 HB3 -0.01 -0.01 -0.07 -0.04 3.06 2.92 2x9nD1 PHE 81 HD2 -0.02 0.11 -0.20 -0.04 7.28 7.14 2x9nD1 PHE 81 HE2 -0.08 0.05 -0.06 -0.04 7.38 7.24 2x9nD1 PHE 81 HZ -0.17 0.12 -0.06 -0.04 7.32 7.17 2x9nD1 ARG 82 H 0.06 0.57 -0.20 -0.55 8.46 8.35 2x9nD1 ARG 82 HA 0.02 0.01 0.29 -0.75 4.34 3.91 2x9nD1 ARG 82 HB2 -0.03 0.00 0.13 -0.04 1.90 1.96 2x9nD1 ARG 82 HB3 -0.03 0.00 -0.06 -0.04 1.80 1.66 2x9nD1 ARG 82 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 2x9nD1 ARG 82 HG3 0.02 0.15 -0.06 -0.04 1.67 1.74 2x9nD1 ARG 82 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 2x9nD1 ARG 82 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2x9nD1 ALA 83 H -0.21 0.44 -0.24 -0.55 8.40 7.84 2x9nD1 ALA 83 HA -0.26 0.01 0.41 -0.75 4.34 3.74 2x9nD1 ALA 83 HB3 -0.99 -0.02 0.03 -0.04 1.41 0.40 2x9nD1 PHE 84 H -0.12 0.36 -0.12 -0.55 8.34 7.91 2x9nD1 PHE 84 HA -0.01 0.18 0.80 -0.75 4.62 4.83 2x9nD1 PHE 84 HB2 -0.07 0.13 0.01 -0.04 3.15 3.17 2x9nD1 PHE 84 HB3 -0.03 0.05 0.03 -0.04 3.06 3.06 2x9nD1 PHE 84 HD2 -0.00 0.09 -0.16 -0.04 7.28 7.17 2x9nD1 PHE 84 HE2 0.04 0.01 -0.39 -0.04 7.38 6.99 2x9nD1 PHE 84 HZ 0.05 -0.12 -0.44 -0.04 7.32 6.76 2x9nD1 GLY 85 H 0.04 0.40 0.09 -0.55 8.43 8.41 2x9nD1 GLY 85 HA2 0.12 0.04 0.37 -0.51 4.01 4.03 2x9nD1 GLY 85 HA3 0.07 0.06 0.36 -0.51 4.01 3.99 2x9nD1 ARG 86 H -0.17 0.30 -0.24 -0.55 8.46 7.79 2x9nD1 ARG 86 HA -0.39 0.07 0.50 -0.75 4.34 3.77 2x9nD1 ARG 86 HB2 -0.10 -0.08 -0.03 -0.04 1.90 1.64 2x9nD1 ARG 86 HB3 -0.03 0.15 -0.19 -0.04 1.80 1.68 2x9nD1 ARG 86 HG2 -0.02 0.16 -0.29 -0.04 1.67 1.48 2x9nD1 ARG 86 HG3 -0.07 -0.18 -0.28 -0.04 1.67 1.10 2x9nD1 ARG 86 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 2x9nD1 ARG 86 HD3 -0.04 0.34 -0.05 -0.04 3.22 3.43 2x9nD1 CYS 87 H -0.43 0.30 -0.05 -0.55 8.50 7.77 2x9nD1 CYS 87 HA -0.14 0.08 0.55 -0.75 4.58 4.31 2x9nD1 CYS 87 HB2 -0.63 0.00 -0.23 -0.04 2.97 2.07 2x9nD1 CYS 87 HB3 -0.30 0.05 0.04 -0.04 2.97 2.72 2x9nD1 ASP 88 H 0.08 0.59 0.30 -0.55 8.40 8.82 2x9nD1 ASP 88 HA 0.12 0.15 0.70 -0.75 4.63 4.84 2x9nD1 ASP 88 HB2 0.21 0.05 0.13 -0.04 2.71 3.06 2x9nD1 ASP 88 HB3 0.14 0.11 0.05 -0.04 2.70 2.96 2x9nD1 VAL 89 H 0.20 0.28 0.33 -0.55 8.24 8.51 2x9nD1 VAL 89 HA 0.01 0.50 1.07 -0.75 4.13 4.96 2x9nD1 VAL 89 HB -0.08 -0.08 0.02 -0.04 2.12 1.94 2x9nD1 VAL 89 HG13 -0.17 -0.03 -0.26 -0.04 0.97 0.47 2x9nD1 VAL 89 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 2x9nD1 LEU 90 H -0.31 0.59 0.40 -0.55 8.37 8.51 2x9nD1 LEU 90 HA -0.07 0.12 0.96 -0.75 4.35 4.60 2x9nD1 LEU 90 HB2 -0.25 0.05 -0.04 -0.04 1.64 1.36 2x9nD1 LEU 90 HB3 -0.60 0.05 0.13 -0.04 1.64 1.17 2x9nD1 LEU 90 HG -0.15 -0.08 -0.42 -0.04 1.64 0.95 2x9nD1 LEU 90 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2x9nD1 LEU 90 HD23 -0.15 0.01 -0.22 -0.04 0.89 0.50 2x9nD1 VAL 91 H -0.06 0.71 0.31 -0.55 8.24 8.65 2x9nD1 VAL 91 HA -0.09 0.33 1.06 -0.75 4.13 4.68 2x9nD1 VAL 91 HB -0.04 -0.09 0.24 -0.04 2.12 2.19 2x9nD1 VAL 91 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 2x9nD1 VAL 91 HG23 -0.10 0.02 -0.17 -0.04 0.95 0.67 2x9nD1 ASN 92 H -0.07 0.67 0.24 -0.55 8.53 8.82 2x9nD1 ASN 92 HA -0.04 -0.04 0.78 -0.75 4.76 4.70 2x9nD1 ASN 92 HB2 -0.05 0.02 0.26 -0.04 2.88 3.06 2x9nD1 ASN 92 HB3 -0.04 0.08 0.12 -0.04 2.79 2.91 2x9nD1 ASN 92 HD21 -0.08 0.07 -0.07 -0.04 7.03 6.91 2x9nD1 ASN 92 HD22 -0.07 0.03 -0.08 -0.04 7.74 7.58 2x9nD1 ASN 93 H -0.01 0.06 0.20 -0.55 8.53 8.24 2x9nD1 ASN 93 HA -0.01 0.17 0.87 -0.75 4.76 5.04 2x9nD1 ASN 93 HB2 -0.01 -0.02 -0.10 -0.04 2.88 2.72 2x9nD1 ASN 93 HB3 0.02 0.27 0.10 -0.04 2.79 3.14 2x9nD1 ASN 93 HD21 0.03 -0.23 0.04 -0.04 7.03 6.83 2x9nD1 ASN 93 HD22 0.05 0.33 -0.03 -0.04 7.74 8.06 2x9nD1 ALA 94 H 0.03 -0.10 -0.04 -0.55 8.40 7.75 2x9nD1 ALA 94 HA 0.08 -0.02 0.33 -0.75 4.34 3.97 2x9nD1 ALA 94 HB3 0.09 -0.04 -0.04 -0.04 1.41 1.38 2x9nD1 SER 95 H 0.09 0.10 0.16 -0.55 8.46 8.26 2x9nD1 SER 95 HA 0.08 0.06 0.58 -0.75 4.49 4.45 2x9nD1 SER 95 HB2 0.07 0.28 -0.32 -0.04 3.95 3.93 2x9nD1 SER 95 HB3 0.07 -0.08 -0.05 -0.04 3.93 3.83 2x9nD1 ALA 96 H 0.10 0.17 0.12 -0.55 8.40 8.25 2x9nD1 ALA 96 HA 0.17 0.09 0.82 -0.75 4.34 4.66 2x9nD1 ALA 96 HB3 0.10 0.00 -0.04 -0.04 1.41 1.43 2x9nD1 PHE 97 H 0.23 0.19 0.04 -0.55 8.34 8.24 2x9nD1 PHE 97 HA -0.13 0.08 0.73 -0.75 4.62 4.55 2x9nD1 PHE 97 HB2 -0.14 0.12 -0.28 -0.04 3.15 2.81 2x9nD1 PHE 97 HB3 -0.04 -0.04 0.05 -0.04 3.06 2.99 2x9nD1 PHE 97 HD2 -1.05 -0.01 -0.02 -0.04 7.28 6.17 2x9nD1 PHE 97 HE2 -0.59 -0.02 -0.05 -0.04 7.38 6.67 2x9nD1 PHE 97 HZ -0.66 0.01 -0.06 -0.04 7.32 6.57 2x9nD1 TYR 98 H -0.46 0.33 0.17 -0.55 8.29 7.79 2x9nD1 TYR 98 HA -0.36 0.10 0.40 -0.75 4.56 3.95 2x9nD1 TYR 98 HB2 -0.18 0.11 0.13 -0.04 3.06 3.08 2x9nD1 TYR 98 HB3 -0.09 0.10 0.13 -0.04 2.98 3.08 2x9nD1 TYR 98 HD2 -0.07 0.16 -0.28 -0.04 7.15 6.92 2x9nD1 TYR 98 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 2x9nD1 PRO 99 HA -1.19 0.02 0.49 -0.51 4.44 3.25 2x9nD1 PRO 99 HB2 -0.33 0.05 0.00 -0.04 2.28 1.96 2x9nD1 PRO 99 HB3 -0.87 0.06 0.02 -0.04 2.02 1.19 2x9nD1 PRO 99 HG2 -0.19 0.05 0.10 -0.04 2.03 1.94 2x9nD1 PRO 99 HG3 -0.23 0.05 0.07 -0.04 2.03 1.87 2x9nD1 PRO 99 HD2 -0.13 0.11 0.23 -0.04 3.68 3.85 2x9nD1 PRO 99 HD3 -0.33 0.11 0.15 -0.04 3.65 3.53 2x9nD1 THR 100 H -0.26 0.57 0.29 -0.55 8.28 8.34 2x9nD1 THR 100 HA -0.04 0.20 0.73 -0.75 4.39 4.53 2x9nD1 THR 100 HB -0.01 0.06 0.07 -0.04 4.32 4.40 2x9nD1 THR 100 HG23 0.01 0.03 -0.21 -0.04 1.22 1.01 2x9nD1 PRO 101 HA -0.02 -0.09 0.49 -0.51 4.44 4.30 2x9nD1 PRO 101 HB2 -0.02 0.17 -0.01 -0.04 2.28 2.38 2x9nD1 PRO 101 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.08 2x9nD1 PRO 101 HG2 -0.04 0.08 0.08 -0.04 2.03 2.10 2x9nD1 PRO 101 HG3 -0.06 0.02 0.08 -0.04 2.03 2.03 2x9nD1 PRO 101 HD2 -0.05 0.14 0.12 -0.04 3.68 3.86 2x9nD1 PRO 101 HD3 -0.11 0.12 -0.22 -0.04 3.65 3.41 2x9nD1 LEU 102 H 0.00 0.05 0.22 -0.55 8.37 8.09 2x9nD1 LEU 102 HA -0.00 0.13 0.52 -0.75 4.35 4.25 2x9nD1 LEU 102 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 2x9nD1 LEU 102 HB3 0.00 0.03 0.06 -0.04 1.64 1.70 2x9nD1 LEU 102 HG 0.01 -0.07 0.10 -0.04 1.64 1.64 2x9nD1 LEU 102 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2x9nD1 LEU 102 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 2x9nD1 VAL 103 H -0.00 0.08 -0.18 -0.55 8.24 7.58 2x9nD1 VAL 103 HA -0.00 0.31 0.79 -0.75 4.13 4.47 2x9nD1 VAL 103 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 2x9nD1 VAL 103 HG13 0.00 0.02 0.03 -0.04 0.97 0.97 2x9nD1 VAL 103 HG23 0.00 0.00 -0.16 -0.04 0.95 0.75 2x9nD1 LYS 114 HA -0.02 -0.09 0.22 -0.75 4.32 3.67 2x9nD1 LYS 114 HB2 -0.06 0.02 -0.01 -0.04 1.87 1.77 2x9nD1 LYS 114 HB3 -0.00 -0.04 -0.06 -0.04 1.79 1.65 2x9nD1 LYS 114 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.38 2x9nD1 LYS 114 HG3 -0.10 0.03 0.03 -0.04 1.46 1.39 2x9nD1 LYS 114 HD2 -0.29 0.03 -0.03 -0.04 1.69 1.36 2x9nD1 LYS 114 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.48 2x9nD1 LYS 114 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2x9nD1 LYS 114 HE3 -0.09 0.03 -0.00 -0.04 2.99 2.88 2x9nD1 THR 115 H -0.00 0.05 0.12 -0.55 8.28 7.90 2x9nD1 THR 115 HA -0.00 0.21 0.72 -0.75 4.39 4.56 2x9nD1 THR 115 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 2x9nD1 THR 115 HG23 0.00 0.05 0.09 -0.04 1.22 1.32 2x9nD1 VAL 116 H 0.01 0.22 0.18 -0.55 8.24 8.09 2x9nD1 VAL 116 HA 0.03 0.13 0.42 -0.75 4.13 3.96 2x9nD1 VAL 116 HB 0.01 0.10 0.14 -0.04 2.12 2.33 2x9nD1 VAL 116 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 2x9nD1 VAL 116 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 2x9nD1 GLU 117 H 0.01 0.11 -0.13 -0.55 8.60 8.05 2x9nD1 GLU 117 HA 0.01 0.10 0.44 -0.75 4.29 4.09 2x9nD1 GLU 117 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 2x9nD1 GLU 117 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 2x9nD1 GLU 117 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 2x9nD1 GLU 117 HG3 0.01 0.07 0.02 -0.04 2.34 2.39 2x9nD1 THR 118 H 0.02 0.08 -0.33 -0.55 8.28 7.51 2x9nD1 THR 118 HA 0.03 0.08 0.55 -0.75 4.39 4.30 2x9nD1 THR 118 HB 0.03 0.14 0.10 -0.04 4.32 4.54 2x9nD1 THR 118 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 2x9nD1 GLN 119 H 0.06 0.54 -0.18 -0.55 8.47 8.34 2x9nD1 GLN 119 HA 0.23 -0.00 0.43 -0.75 4.36 4.26 2x9nD1 GLN 119 HB2 0.08 0.12 0.13 -0.04 2.15 2.43 2x9nD1 GLN 119 HB3 0.16 -0.05 -0.02 -0.04 2.02 2.07 2x9nD1 GLN 119 HG2 0.23 -0.04 -0.05 -0.04 2.40 2.50 2x9nD1 GLN 119 HG3 0.07 0.15 -0.10 -0.04 2.39 2.47 2x9nD1 GLN 119 HE21 0.02 0.04 -0.06 -0.04 6.97 6.93 2x9nD1 GLN 119 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.57 2x9nD1 VAL 120 H 0.04 0.65 -0.08 -0.55 8.24 8.29 2x9nD1 VAL 120 HA 0.01 -0.01 0.51 -0.75 4.13 3.89 2x9nD1 VAL 120 HB 0.01 0.12 0.17 -0.04 2.12 2.38 2x9nD1 VAL 120 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2x9nD1 VAL 120 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 2x9nD1 ALA 121 H 0.03 0.54 -0.16 -0.55 8.40 8.26 2x9nD1 ALA 121 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 2x9nD1 ALA 121 HB3 0.02 0.07 0.16 -0.04 1.41 1.63 2x9nD1 GLU 122 H 0.06 0.60 -0.17 -0.55 8.60 8.54 2x9nD1 GLU 122 HA 0.05 -0.03 0.58 -0.75 4.29 4.13 2x9nD1 GLU 122 HB2 0.18 0.08 0.16 -0.04 2.09 2.47 2x9nD1 GLU 122 HB3 0.15 -0.07 0.02 -0.04 1.99 2.05 2x9nD1 GLU 122 HG2 0.08 -0.10 0.03 -0.04 2.34 2.31 2x9nD1 GLU 122 HG3 0.09 0.21 0.08 -0.04 2.34 2.67 2x9nD1 LEU 123 H 0.01 0.71 0.03 -0.55 8.37 8.58 2x9nD1 LEU 123 HA -0.02 0.03 0.33 -0.75 4.35 3.94 2x9nD1 LEU 123 HB2 -0.04 0.10 0.07 -0.04 1.64 1.73 2x9nD1 LEU 123 HB3 -0.03 0.00 -0.20 -0.04 1.64 1.38 2x9nD1 LEU 123 HG -0.34 -0.03 0.00 -0.04 1.64 1.23 2x9nD1 LEU 123 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.44 2x9nD1 LEU 123 HD23 -0.39 -0.03 -0.18 -0.04 0.89 0.25 2x9nD1 ILE 124 H -0.00 0.51 0.07 -0.55 8.25 8.29 2x9nD1 ILE 124 HA -0.02 0.10 0.66 -0.75 4.18 4.17 2x9nD1 ILE 124 HB -0.01 0.14 0.12 -0.04 1.89 2.11 2x9nD1 ILE 124 HG12 -0.01 -0.03 0.13 -0.04 1.49 1.54 2x9nD1 ILE 124 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.18 2x9nD1 ILE 124 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.83 2x9nD1 ILE 124 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2x9nD1 GLY 125 H 0.01 0.33 -0.25 -0.55 8.43 7.97 2x9nD1 GLY 125 HA2 0.01 -0.09 0.55 -0.51 4.01 3.96 2x9nD1 GLY 125 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 2x9nD1 THR 126 H 0.01 0.56 -0.03 -0.55 8.28 8.28 2x9nD1 THR 126 HA -0.00 0.07 0.35 -0.75 4.39 4.05 2x9nD1 THR 126 HB 0.04 0.02 -0.15 -0.04 4.32 4.18 2x9nD1 THR 126 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 2x9nD1 ASN 127 H 0.01 0.32 -0.18 -0.55 8.53 8.13 2x9nD1 ASN 127 HA -0.00 0.20 0.53 -0.75 4.76 4.74 2x9nD1 ASN 127 HB2 -0.04 0.13 0.16 -0.04 2.88 3.09 2x9nD1 ASN 127 HB3 -0.08 -0.02 -0.11 -0.04 2.79 2.54 2x9nD1 ASN 127 HD21 0.23 0.29 0.21 -0.04 7.03 7.71 2x9nD1 ASN 127 HD22 0.06 0.27 0.27 -0.04 7.74 8.29 2x9nD1 ALA 128 H -0.00 0.17 -0.29 -0.55 8.40 7.73 2x9nD1 ALA 128 HA -0.00 0.20 0.94 -0.75 4.34 4.72 2x9nD1 ALA 128 HB3 -0.03 0.05 -0.00 -0.04 1.41 1.38 2x9nD1 ILE 129 H 0.01 0.48 0.31 -0.55 8.25 8.50 2x9nD1 ILE 129 HA 0.07 0.08 0.44 -0.75 4.18 4.02 2x9nD1 ILE 129 HB 0.02 -0.01 0.17 -0.04 1.89 2.03 2x9nD1 ILE 129 HG12 -0.01 0.12 -0.17 -0.04 1.49 1.39 2x9nD1 ILE 129 HG13 -0.01 0.00 -0.05 -0.04 1.21 1.10 2x9nD1 ILE 129 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 2x9nD1 ILE 129 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.68 2x9nD1 ALA 130 H 0.02 0.79 0.17 -0.55 8.40 8.83 2x9nD1 ALA 130 HA 0.01 -0.04 0.50 -0.75 4.34 4.06 2x9nD1 ALA 130 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 2x9nD1 PRO 131 HA -0.02 -0.02 0.45 -0.51 4.44 4.33 2x9nD1 PRO 131 HB2 0.02 0.13 -0.03 -0.04 2.28 2.37 2x9nD1 PRO 131 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 2x9nD1 PRO 131 HG2 -0.01 0.25 -0.29 -0.04 2.03 1.94 2x9nD1 PRO 131 HG3 -0.02 -0.05 -0.03 -0.04 2.03 1.88 2x9nD1 PRO 131 HD2 0.02 -0.13 -0.61 -0.04 3.68 2.91 2x9nD1 PRO 131 HD3 -0.01 0.22 -0.05 -0.04 3.65 3.77 2x9nD1 PHE 132 H 0.18 0.53 -0.29 -0.55 8.34 8.21 2x9nD1 PHE 132 HA -0.02 0.03 0.49 -0.75 4.62 4.37 2x9nD1 PHE 132 HB2 -0.02 0.00 0.09 -0.04 3.15 3.18 2x9nD1 PHE 132 HB3 -0.02 0.11 0.23 -0.04 3.06 3.34 2x9nD1 PHE 132 HD2 -0.01 0.03 -0.02 -0.04 7.28 7.24 2x9nD1 PHE 132 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 2x9nD1 PHE 132 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 2x9nD1 LEU 133 H 0.08 0.61 -0.01 -0.55 8.37 8.51 2x9nD1 LEU 133 HA -0.35 0.03 0.48 -0.75 4.35 3.75 2x9nD1 LEU 133 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 2x9nD1 LEU 133 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.53 2x9nD1 LEU 133 HG 0.24 0.13 0.05 -0.04 1.64 2.02 2x9nD1 LEU 133 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.70 2x9nD1 LEU 133 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2x9nD1 LEU 134 H -0.05 0.73 -0.06 -0.55 8.37 8.45 2x9nD1 LEU 134 HA -0.02 0.02 0.46 -0.75 4.35 4.05 2x9nD1 LEU 134 HB2 -0.05 0.11 0.07 -0.04 1.64 1.73 2x9nD1 LEU 134 HB3 -0.03 -0.02 -0.07 -0.04 1.64 1.48 2x9nD1 LEU 134 HG -0.05 0.00 0.02 -0.04 1.64 1.57 2x9nD1 LEU 134 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.60 2x9nD1 LEU 134 HD23 -0.04 0.01 0.00 -0.04 0.89 0.82 2x9nD1 THR 135 H -0.08 0.58 -0.27 -0.55 8.28 7.96 2x9nD1 THR 135 HA -0.04 0.02 0.45 -0.75 4.39 4.07 2x9nD1 THR 135 HB -0.11 0.12 0.18 -0.04 4.32 4.47 2x9nD1 THR 135 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.00 2x9nD1 MET 136 H -0.27 0.54 -0.10 -0.55 8.47 8.09 2x9nD1 MET 136 HA -0.15 0.04 0.47 -0.75 4.52 4.13 2x9nD1 MET 136 HB2 -0.53 0.00 0.14 -0.04 2.15 1.72 2x9nD1 MET 136 HB3 -0.25 0.00 0.14 -0.04 2.03 1.88 2x9nD1 MET 136 HG2 -0.13 -0.00 -0.13 -0.04 2.63 2.33 2x9nD1 MET 136 HG3 -0.17 0.00 0.02 -0.04 2.56 2.37 2x9nD1 MET 136 HE3 -0.48 -0.02 -0.03 -0.04 2.10 1.53 2x9nD1 SER 137 H -0.08 0.54 -0.16 -0.55 8.46 8.22 2x9nD1 SER 137 HA -0.05 0.01 0.41 -0.75 4.49 4.11 2x9nD1 SER 137 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 2x9nD1 SER 137 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88 2x9nD1 PHE 138 H 0.15 0.63 -0.18 -0.55 8.34 8.39 2x9nD1 PHE 138 HA 0.06 -0.00 0.42 -0.75 4.62 4.34 2x9nD1 PHE 138 HB2 -0.00 -0.06 0.05 -0.04 3.15 3.09 2x9nD1 PHE 138 HB3 -0.04 0.08 0.13 -0.04 3.06 3.20 2x9nD1 PHE 138 HD2 0.00 -0.04 -0.24 -0.04 7.28 6.97 2x9nD1 PHE 138 HE2 0.01 -0.07 -0.43 -0.04 7.38 6.85 2x9nD1 PHE 138 HZ 0.02 0.19 -0.27 -0.04 7.32 7.23 2x9nD1 ALA 139 H 0.10 0.53 -0.19 -0.55 8.40 8.30 2x9nD1 ALA 139 HA -0.05 0.06 0.37 -0.75 4.34 3.95 2x9nD1 ALA 139 HB3 -0.11 -0.00 0.06 -0.04 1.41 1.32 2x9nD1 GLN 140 H -0.09 0.50 -0.16 -0.55 8.47 8.18 2x9nD1 GLN 140 HA -0.13 0.01 0.32 -0.75 4.36 3.81 2x9nD1 GLN 140 HB2 -0.09 0.05 0.11 -0.04 2.15 2.18 2x9nD1 GLN 140 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 2x9nD1 GLN 140 HG2 -0.08 -0.11 -0.03 -0.04 2.40 2.15 2x9nD1 GLN 140 HG3 -0.09 0.01 -0.07 -0.04 2.39 2.20 2x9nD1 GLN 140 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.85 2x9nD1 GLN 140 HE22 -0.06 -0.00 0.02 -0.04 7.69 7.60 2x9nD1 ARG 141 H -0.15 0.36 -0.39 -0.55 8.46 7.73 2x9nD1 ARG 141 HA -0.23 0.01 0.57 -0.75 4.34 3.94 2x9nD1 ARG 141 HB2 -0.17 0.14 0.05 -0.04 1.90 1.88 2x9nD1 ARG 141 HB3 -0.76 -0.09 0.09 -0.04 1.80 1.00 2x9nD1 ARG 141 HG2 -0.21 -0.11 -0.07 -0.04 1.67 1.24 2x9nD1 ARG 141 HG3 -0.14 0.15 0.02 -0.04 1.67 1.67 2x9nD1 ARG 141 HD2 -0.23 -0.08 -0.06 -0.04 3.22 2.81 2x9nD1 ARG 141 HD3 -0.26 -0.07 -0.12 -0.04 3.22 2.73 2x9nD1 GLN 142 H -0.16 0.55 -0.50 -0.55 8.47 7.81 2x9nD1 GLN 142 HA -0.05 0.17 0.70 -0.75 4.36 4.42 2x9nD1 GLN 142 HB2 -0.11 0.05 0.15 -0.04 2.15 2.19 2x9nD1 GLN 142 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2x9nD1 GLN 142 HG2 -0.32 0.11 -0.12 -0.04 2.40 2.03 2x9nD1 GLN 142 HG3 -0.26 -0.05 -0.06 -0.04 2.39 1.97 2x9nD1 GLN 142 HE21 -0.00 -0.12 -0.01 -0.04 6.97 6.79 2x9nD1 GLN 142 HE22 -0.23 0.04 -0.05 -0.04 7.69 7.42 2x9nD1 SER 152 HA 0.01 -0.09 0.23 -0.75 4.49 3.88 2x9nD1 SER 152 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 2x9nD1 SER 152 HB3 0.02 -0.04 0.14 -0.04 3.93 4.01 2x9nD1 ASN 153 H 0.03 0.10 0.01 -0.55 8.53 8.12 2x9nD1 ASN 153 HA 0.04 0.19 0.75 -0.75 4.76 4.98 2x9nD1 ASN 153 HB2 0.02 -0.00 -0.12 -0.04 2.88 2.74 2x9nD1 ASN 153 HB3 0.03 -0.06 0.13 -0.04 2.79 2.84 2x9nD1 ASN 153 HD21 -0.01 0.14 -0.55 -0.04 7.03 6.57 2x9nD1 ASN 153 HD22 0.02 -0.19 -0.13 -0.04 7.74 7.39 2x9nD1 LEU 154 H 0.07 0.27 0.06 -0.55 8.37 8.23 2x9nD1 LEU 154 HA 0.18 0.31 0.67 -0.75 4.35 4.75 2x9nD1 LEU 154 HB2 0.14 0.11 0.05 -0.04 1.64 1.89 2x9nD1 LEU 154 HB3 0.29 -0.02 -0.01 -0.04 1.64 1.86 2x9nD1 LEU 154 HG 0.07 -0.07 -0.17 -0.04 1.64 1.44 2x9nD1 LEU 154 HD13 0.05 0.02 -0.38 -0.04 0.93 0.58 2x9nD1 LEU 154 HD23 0.06 0.00 -0.03 -0.04 0.89 0.89 2x9nD1 SER 155 H 0.12 0.56 0.52 -0.55 8.46 9.11 2x9nD1 SER 155 HA -0.01 0.18 0.62 -0.75 4.49 4.51 2x9nD1 SER 155 HB2 -0.05 -0.02 0.12 -0.04 3.95 3.96 2x9nD1 SER 155 HB3 -0.01 0.15 -0.21 -0.04 3.93 3.82 2x9nD1 ILE 156 H -0.12 0.72 0.41 -0.55 8.25 8.71 2x9nD1 ILE 156 HA -0.27 0.21 1.04 -0.75 4.18 4.41 2x9nD1 ILE 156 HB -0.16 -0.02 0.15 -0.04 1.89 1.81 2x9nD1 ILE 156 HG12 -0.84 -0.03 -0.07 -0.04 1.49 0.51 2x9nD1 ILE 156 HG13 -0.44 0.05 -0.29 -0.04 1.21 0.49 2x9nD1 ILE 156 HG23 -0.17 -0.03 -0.12 -0.04 0.93 0.56 2x9nD1 ILE 156 HD13 -0.22 -0.01 -0.09 -0.04 0.88 0.53 2x9nD1 VAL 157 H -0.13 0.64 0.40 -0.55 8.24 8.60 2x9nD1 VAL 157 HA -0.07 0.31 0.94 -0.75 4.13 4.56 2x9nD1 VAL 157 HB -0.07 -0.08 0.07 -0.04 2.12 1.99 2x9nD1 VAL 157 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.58 2x9nD1 VAL 157 HG23 -0.07 0.03 -0.26 -0.04 0.95 0.61 2x9nD1 ASN 158 H -0.05 0.71 0.42 -0.55 8.53 9.06 2x9nD1 ASN 158 HA -0.05 0.09 0.92 -0.75 4.76 4.97 2x9nD1 ASN 158 HB2 -0.04 -0.00 0.09 -0.04 2.88 2.88 2x9nD1 ASN 158 HB3 -0.04 0.06 -0.05 -0.04 2.79 2.73 2x9nD1 ASN 158 HD21 -0.04 0.00 -0.15 -0.04 7.03 6.80 2x9nD1 ASN 158 HD22 -0.03 -0.00 -0.09 -0.04 7.74 7.57 2x9nD1 LEU 159 H -0.03 0.68 0.31 -0.55 8.37 8.78 2x9nD1 LEU 159 HA -0.03 0.09 0.82 -0.75 4.35 4.47 2x9nD1 LEU 159 HB2 -0.02 0.15 0.39 -0.04 1.64 2.12 2x9nD1 LEU 159 HB3 -0.03 0.01 0.15 -0.04 1.64 1.73 2x9nD1 LEU 159 HG -0.02 -0.09 0.02 -0.04 1.64 1.51 2x9nD1 LEU 159 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2x9nD1 LEU 159 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.54 2x9nD1 CYS 160 H -0.04 0.58 0.30 -0.55 8.50 8.79 2x9nD1 CYS 160 HA -0.07 0.13 0.55 -0.75 4.58 4.43 2x9nD1 CYS 160 HB2 -0.05 -0.03 -0.17 -0.04 2.97 2.68 2x9nD1 CYS 160 HB3 -0.07 -0.11 0.06 -0.04 2.97 2.80 2x9nD1 ASP 161 H -0.08 0.24 0.05 -0.55 8.40 8.06 2x9nD1 ASP 161 HA -0.05 0.25 0.74 -0.75 4.63 4.82 2x9nD1 ASP 161 HB2 -0.02 0.15 -0.25 -0.04 2.71 2.56 2x9nD1 ASP 161 HB3 -0.06 -0.06 0.01 -0.04 2.70 2.55 2x9nD1 ALA 162 H -0.05 0.86 0.02 -0.55 8.40 8.69 2x9nD1 ALA 162 HA -0.03 0.07 0.35 -0.75 4.34 3.97 2x9nD1 ALA 162 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.25 2x9nD1 MET 163 H -0.03 0.11 -0.41 -0.55 8.47 7.59 2x9nD1 MET 163 HA 0.03 0.19 0.59 -0.75 4.52 4.57 2x9nD1 MET 163 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.07 2x9nD1 MET 163 HB3 0.07 0.20 0.06 -0.04 2.03 2.32 2x9nD1 MET 163 HG2 -0.02 -0.13 -0.11 -0.04 2.63 2.33 2x9nD1 MET 163 HG3 -0.00 0.05 -0.07 -0.04 2.56 2.49 2x9nD1 MET 163 HE3 0.20 0.07 -0.04 -0.04 2.10 2.29 2x9nD1 VAL 164 H -0.04 0.38 -0.48 -0.55 8.24 7.55 2x9nD1 VAL 164 HA 0.02 0.00 0.17 -0.75 4.13 3.57 2x9nD1 VAL 164 HB -0.15 0.13 0.08 -0.04 2.12 2.14 2x9nD1 VAL 164 HG13 -0.23 0.01 -0.09 -0.04 0.97 0.62 2x9nD1 VAL 164 HG23 -0.52 -0.00 -0.06 -0.04 0.95 0.32 2x9nD1 ASP 165 H 0.03 0.11 -0.41 -0.55 8.40 7.58 2x9nD1 ASP 165 HA 0.15 0.19 0.84 -0.75 4.63 5.06 2x9nD1 ASP 165 HB2 0.05 0.02 0.01 -0.04 2.71 2.74 2x9nD1 ASP 165 HB3 0.07 0.01 0.12 -0.04 2.70 2.86 2x9nD1 GLN 166 H 0.08 0.40 -0.49 -0.55 8.47 7.91 2x9nD1 GLN 166 HA 0.08 0.14 0.67 -0.75 4.36 4.50 2x9nD1 GLN 166 HB2 0.09 -0.05 0.14 -0.04 2.15 2.28 2x9nD1 GLN 166 HB3 0.08 -0.01 0.11 -0.04 2.02 2.17 2x9nD1 GLN 166 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 2x9nD1 GLN 166 HG3 0.06 0.10 -0.50 -0.04 2.39 2.01 2x9nD1 GLN 166 HE21 0.05 0.44 0.10 -0.04 6.97 7.52 2x9nD1 GLN 166 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2x9nD1 PRO 167 HA 0.12 0.09 0.28 -0.51 4.44 4.42 2x9nD1 PRO 167 HB2 0.16 -0.02 -0.04 -0.04 2.28 2.34 2x9nD1 PRO 167 HB3 0.15 0.10 0.01 -0.04 2.02 2.24 2x9nD1 PRO 167 HG2 0.11 -0.05 -0.11 -0.04 2.03 1.94 2x9nD1 PRO 167 HG3 0.10 0.02 -0.05 -0.04 2.03 2.07 2x9nD1 PRO 167 HD2 0.09 0.10 -0.07 -0.04 3.68 3.75 2x9nD1 PRO 167 HD3 0.11 0.18 -0.39 -0.04 3.65 3.50 2x9nD1 CYS 168 H 0.09 0.07 0.10 -0.55 8.50 8.21 2x9nD1 CYS 168 HA 0.17 0.11 0.57 -0.75 4.58 4.68 2x9nD1 CYS 168 HB2 -0.37 -0.09 0.03 -0.04 2.97 2.51 2x9nD1 CYS 168 HB3 -0.12 0.06 -0.05 -0.04 2.97 2.81 2x9nD1 MET 169 H 0.18 0.15 0.14 -0.55 8.47 8.39 2x9nD1 MET 169 HA 0.14 0.03 0.33 -0.75 4.52 4.26 2x9nD1 MET 169 HB2 0.11 0.09 0.12 -0.04 2.15 2.43 2x9nD1 MET 169 HB3 0.15 -0.01 0.13 -0.04 2.03 2.26 2x9nD1 MET 169 HG2 0.07 0.03 -0.01 -0.04 2.63 2.68 2x9nD1 MET 169 HG3 0.09 -0.02 -0.24 -0.04 2.56 2.35 2x9nD1 MET 169 HE3 0.05 0.03 0.01 -0.04 2.10 2.15 2x9nD1 ALA 170 H 0.12 0.16 0.18 -0.55 8.40 8.31 2x9nD1 ALA 170 HA 0.04 -0.03 0.32 -0.75 4.34 3.91 2x9nD1 ALA 170 HB3 -0.00 0.07 0.05 -0.04 1.41 1.49 2x9nD1 PHE 171 H 0.30 0.44 -0.24 -0.55 8.34 8.28 2x9nD1 PHE 171 HA -0.00 0.09 0.83 -0.75 4.62 4.78 2x9nD1 PHE 171 HB2 0.11 0.24 -0.00 -0.04 3.15 3.45 2x9nD1 PHE 171 HB3 0.16 -0.12 0.14 -0.04 3.06 3.20 2x9nD1 PHE 171 HD2 -0.23 0.10 -0.34 -0.04 7.28 6.77 2x9nD1 PHE 171 HE2 -0.88 0.01 -0.20 -0.04 7.38 6.27 2x9nD1 PHE 171 HZ -0.34 0.01 -0.09 -0.04 7.32 6.86 2x9nD1 SER 172 H 0.05 0.24 -0.27 -0.55 8.46 7.94 2x9nD1 SER 172 HA 0.10 0.11 0.12 -0.75 4.49 4.06 2x9nD1 SER 172 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 2x9nD1 SER 172 HB3 0.02 0.00 -0.08 -0.04 3.93 3.84 2x9nD1 LEU 173 H 0.02 0.16 -0.07 -0.55 8.37 7.94 2x9nD1 LEU 173 HA 0.01 0.10 0.46 -0.75 4.35 4.17 2x9nD1 LEU 173 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 2x9nD1 LEU 173 HB3 -0.01 0.00 -0.08 -0.04 1.64 1.52 2x9nD1 LEU 173 HG 0.00 0.00 0.00 -0.04 1.64 1.61 2x9nD1 LEU 173 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2x9nD1 LEU 173 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2x9nD1 TYR 174 H 0.15 0.10 -0.20 -0.55 8.29 7.79 2x9nD1 TYR 174 HA 0.02 0.09 0.49 -0.75 4.56 4.41 2x9nD1 TYR 174 HB2 0.06 -0.03 0.13 -0.04 3.06 3.19 2x9nD1 TYR 174 HB3 0.25 0.05 0.11 -0.04 2.98 3.35 2x9nD1 TYR 174 HD2 0.18 0.09 0.03 -0.04 7.15 7.41 2x9nD1 TYR 174 HE2 0.07 0.03 -0.07 -0.04 6.85 6.84 2x9nD1 ASN 175 H 0.22 0.61 -0.11 -0.55 8.53 8.71 2x9nD1 ASN 175 HA -0.07 0.01 0.43 -0.75 4.76 4.38 2x9nD1 ASN 175 HB2 0.22 -0.01 0.08 -0.04 2.88 3.13 2x9nD1 ASN 175 HB3 0.12 0.05 0.09 -0.04 2.79 3.01 2x9nD1 ASN 175 HD21 0.15 0.14 0.01 -0.04 7.03 7.30 2x9nD1 ASN 175 HD22 0.07 -0.06 -0.06 -0.04 7.74 7.65 2x9nD1 MET 176 H 0.03 0.63 -0.07 -0.55 8.47 8.52 2x9nD1 MET 176 HA 0.01 0.02 0.51 -0.75 4.52 4.30 2x9nD1 MET 176 HB2 -0.00 0.07 0.19 -0.04 2.15 2.36 2x9nD1 MET 176 HB3 -0.02 -0.05 -0.00 -0.04 2.03 1.92 2x9nD1 MET 176 HG2 -0.03 -0.02 0.04 -0.04 2.63 2.57 2x9nD1 MET 176 HG3 0.00 0.14 0.09 -0.04 2.56 2.75 2x9nD1 MET 176 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 2x9nD1 GLY 177 H -0.06 0.54 -0.20 -0.55 8.43 8.16 2x9nD1 GLY 177 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.83 2x9nD1 GLY 177 HA3 -0.08 0.10 0.29 -0.51 4.01 3.81 2x9nD1 LYS 178 H -0.26 0.56 -0.05 -0.55 8.42 8.11 2x9nD1 LYS 178 HA -0.15 0.13 0.55 -0.75 4.32 4.09 2x9nD1 LYS 178 HB2 -0.30 0.04 0.12 -0.04 1.87 1.69 2x9nD1 LYS 178 HB3 -0.21 -0.09 0.02 -0.04 1.79 1.47 2x9nD1 LYS 178 HG2 -0.80 0.07 0.04 -0.04 1.46 0.73 2x9nD1 LYS 178 HG3 -0.48 -0.07 -0.06 -0.04 1.46 0.80 2x9nD1 LYS 178 HD2 -0.13 -0.08 0.02 -0.04 1.69 1.46 2x9nD1 LYS 178 HD3 -0.16 0.05 0.01 -0.04 1.68 1.54 2x9nD1 LYS 178 HE2 0.03 -0.09 -0.02 -0.04 2.99 2.86 2x9nD1 LYS 178 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 2x9nD1 HIS 179 H 0.05 0.66 -0.09 -0.55 8.41 8.49 2x9nD1 HIS 179 HA -0.04 0.00 0.61 -0.75 4.63 4.44 2x9nD1 HIS 179 HB2 -0.04 0.13 0.23 -0.04 3.26 3.53 2x9nD1 HIS 179 HB3 -0.03 -0.05 -0.02 -0.04 3.20 3.06 2x9nD1 HIS 179 HD2 -0.03 0.14 0.02 -0.04 6.97 7.06 2x9nD1 HIS 179 HE1 -0.00 -0.02 -0.08 -0.04 7.75 7.60 2x9nD1 ALA 180 H 0.03 0.66 -0.09 -0.55 8.40 8.44 2x9nD1 ALA 180 HA 0.00 -0.03 0.50 -0.75 4.34 4.06 2x9nD1 ALA 180 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 2x9nD1 LEU 181 H -0.04 0.49 -0.26 -0.55 8.37 8.01 2x9nD1 LEU 181 HA -0.02 -0.02 0.56 -0.75 4.35 4.12 2x9nD1 LEU 181 HB2 -0.05 0.31 0.24 -0.04 1.64 2.10 2x9nD1 LEU 181 HB3 -0.07 0.05 0.18 -0.04 1.64 1.76 2x9nD1 LEU 181 HG -0.04 -0.12 -0.13 -0.04 1.64 1.31 2x9nD1 LEU 181 HD13 -0.02 -0.00 0.08 -0.04 0.93 0.95 2x9nD1 LEU 181 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 2x9nD1 VAL 182 H -0.06 0.45 -0.14 -0.55 8.24 7.94 2x9nD1 VAL 182 HA -0.04 0.00 0.51 -0.75 4.13 3.85 2x9nD1 VAL 182 HB -0.05 0.16 0.19 -0.04 2.12 2.38 2x9nD1 VAL 182 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 2x9nD1 VAL 182 HG23 -0.12 0.03 0.05 -0.04 0.95 0.87 2x9nD1 GLY 183 H -0.00 0.51 -0.10 -0.55 8.43 8.29 2x9nD1 GLY 183 HA2 0.00 -0.00 0.44 -0.51 4.01 3.94 2x9nD1 GLY 183 HA3 0.00 0.05 0.31 -0.51 4.01 3.87 2x9nD1 LEU 184 H -0.00 0.62 -0.10 -0.55 8.37 8.34 2x9nD1 LEU 184 HA 0.04 -0.02 0.51 -0.75 4.35 4.12 2x9nD1 LEU 184 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 2x9nD1 LEU 184 HB3 0.01 0.14 0.15 -0.04 1.64 1.90 2x9nD1 LEU 184 HG 0.03 0.01 -0.33 -0.04 1.64 1.32 2x9nD1 LEU 184 HD13 0.17 -0.02 0.01 -0.04 0.93 1.05 2x9nD1 LEU 184 HD23 0.07 0.03 -0.22 -0.04 0.89 0.73 2x9nD1 THR 185 H -0.01 0.57 -0.23 -0.55 8.28 8.05 2x9nD1 THR 185 HA -0.01 -0.00 0.25 -0.75 4.39 3.87 2x9nD1 THR 185 HB -0.02 0.12 0.09 -0.04 4.32 4.47 2x9nD1 THR 185 HG23 -0.02 -0.03 -0.37 -0.04 1.22 0.76 2x9nD1 GLN 186 H -0.00 0.51 -0.15 -0.55 8.47 8.28 2x9nD1 GLN 186 HA -0.00 0.05 0.59 -0.75 4.36 4.25 2x9nD1 GLN 186 HB2 0.00 0.04 0.17 -0.04 2.15 2.33 2x9nD1 GLN 186 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 2x9nD1 GLN 186 HG2 -0.00 0.06 0.07 -0.04 2.40 2.49 2x9nD1 GLN 186 HG3 -0.01 0.09 0.07 -0.04 2.39 2.50 2x9nD1 GLN 186 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.86 2x9nD1 GLN 186 HE22 -0.00 0.06 0.02 -0.04 7.69 7.73 2x9nD1 SER 187 H 0.01 0.70 0.02 -0.55 8.46 8.65 2x9nD1 SER 187 HA 0.02 -0.00 0.44 -0.75 4.49 4.20 2x9nD1 SER 187 HB2 0.04 0.06 0.17 -0.04 3.95 4.17 2x9nD1 SER 187 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.86 2x9nD1 ALA 188 H 0.03 0.79 -0.07 -0.55 8.40 8.60 2x9nD1 ALA 188 HA 0.04 0.00 0.54 -0.75 4.34 4.17 2x9nD1 ALA 188 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 2x9nD1 ALA 189 H 0.00 0.51 -0.18 -0.55 8.40 8.19 2x9nD1 ALA 189 HA 0.00 0.04 0.51 -0.75 4.34 4.14 2x9nD1 ALA 189 HB3 -0.01 0.04 0.21 -0.04 1.41 1.61 2x9nD1 LEU 190 H 0.01 0.48 -0.18 -0.55 8.37 8.13 2x9nD1 LEU 190 HA 0.00 0.02 0.46 -0.75 4.35 4.08 2x9nD1 LEU 190 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 2x9nD1 LEU 190 HB3 0.02 0.00 0.21 -0.04 1.64 1.83 2x9nD1 LEU 190 HG 0.02 0.01 -0.16 -0.04 1.64 1.47 2x9nD1 LEU 190 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 2x9nD1 LEU 190 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2x9nD1 GLU 191 H 0.04 0.47 -0.06 -0.55 8.60 8.50 2x9nD1 GLU 191 HA 0.06 0.02 0.44 -0.75 4.29 4.06 2x9nD1 GLU 191 HB2 0.05 -0.01 0.13 -0.04 2.09 2.22 2x9nD1 GLU 191 HB3 0.06 0.03 0.12 -0.04 1.99 2.15 2x9nD1 GLU 191 HG2 0.10 0.03 -0.09 -0.04 2.34 2.34 2x9nD1 GLU 191 HG3 0.08 -0.04 0.07 -0.04 2.34 2.42 2x9nD1 LEU 192 H 0.07 0.61 -0.15 -0.55 8.37 8.35 2x9nD1 LEU 192 HA 0.30 0.08 0.78 -0.75 4.35 4.77 2x9nD1 LEU 192 HB2 0.06 0.19 0.03 -0.04 1.64 1.88 2x9nD1 LEU 192 HB3 0.10 -0.08 0.09 -0.04 1.64 1.71 2x9nD1 LEU 192 HG 0.04 -0.02 -0.00 -0.04 1.64 1.61 2x9nD1 LEU 192 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2x9nD1 LEU 192 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.67 2x9nD1 ALA 193 H 0.05 0.34 -0.22 -0.55 8.40 8.03 2x9nD1 ALA 193 HA 0.03 0.06 0.44 -0.75 4.34 4.11 2x9nD1 ALA 193 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 2x9nD1 PRO 194 HA -0.08 0.04 0.41 -0.51 4.44 4.30 2x9nD1 PRO 194 HB2 -0.53 0.05 -0.12 -0.04 2.28 1.65 2x9nD1 PRO 194 HB3 -0.20 -0.05 0.09 -0.04 2.02 1.81 2x9nD1 PRO 194 HG2 -0.06 0.09 0.05 -0.04 2.03 2.07 2x9nD1 PRO 194 HG3 -0.06 -0.05 0.05 -0.04 2.03 1.94 2x9nD1 PRO 194 HD2 0.09 0.23 -0.45 -0.04 3.68 3.52 2x9nD1 PRO 194 HD3 0.01 0.18 0.02 -0.04 3.65 3.82 2x9nD1 TYR 195 H 0.18 0.41 -0.37 -0.55 8.29 7.96 2x9nD1 TYR 195 HA 0.01 0.13 0.88 -0.75 4.56 4.83 2x9nD1 TYR 195 HB2 0.03 0.10 0.13 -0.04 3.06 3.27 2x9nD1 TYR 195 HB3 0.02 -0.03 0.18 -0.04 2.98 3.12 2x9nD1 TYR 195 HD2 0.01 0.04 0.08 -0.04 7.15 7.24 2x9nD1 TYR 195 HE2 0.00 0.03 0.02 -0.04 6.85 6.86 2x9nD1 GLY 196 H 0.06 0.52 -0.25 -0.55 8.43 8.22 2x9nD1 GLY 196 HA2 0.04 0.03 0.31 -0.51 4.01 3.87 2x9nD1 GLY 196 HA3 0.06 0.02 0.53 -0.51 4.01 4.10 2x9nD1 ILE 197 H 0.13 0.27 -0.23 -0.55 8.25 7.87 2x9nD1 ILE 197 HA 0.11 0.28 0.77 -0.75 4.18 4.59 2x9nD1 ILE 197 HB 0.13 -0.06 0.01 -0.04 1.89 1.92 2x9nD1 ILE 197 HG12 0.25 0.01 -0.17 -0.04 1.49 1.55 2x9nD1 ILE 197 HG13 0.16 0.07 -0.28 -0.04 1.21 1.13 2x9nD1 ILE 197 HG23 0.14 -0.03 -0.32 -0.04 0.93 0.69 2x9nD1 ILE 197 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.89 2x9nD1 ARG 198 H 0.03 0.61 0.31 -0.55 8.46 8.86 2x9nD1 ARG 198 HA -0.01 0.03 0.68 -0.75 4.34 4.28 2x9nD1 ARG 198 HB2 -0.02 0.03 0.17 -0.04 1.90 2.03 2x9nD1 ARG 198 HB3 -0.04 0.05 0.17 -0.04 1.80 1.94 2x9nD1 ARG 198 HG2 -0.03 -0.10 -0.14 -0.04 1.67 1.36 2x9nD1 ARG 198 HG3 -0.00 0.09 -0.06 -0.04 1.67 1.66 2x9nD1 ARG 198 HD2 -0.04 0.20 -0.07 -0.04 3.22 3.26 2x9nD1 ARG 198 HD3 -0.02 0.14 -0.05 -0.04 3.22 3.25 2x9nD1 VAL 199 H -0.03 0.10 0.25 -0.55 8.24 8.01 2x9nD1 VAL 199 HA -0.06 0.24 1.03 -0.75 4.13 4.57 2x9nD1 VAL 199 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 2x9nD1 VAL 199 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.76 2x9nD1 VAL 199 HG23 -0.03 0.03 -0.43 -0.04 0.95 0.48 2x9nD1 ASN 200 H -0.06 0.70 0.39 -0.55 8.53 9.01 2x9nD1 ASN 200 HA -0.02 0.09 0.94 -0.75 4.76 5.01 2x9nD1 ASN 200 HB2 -0.04 0.05 0.02 -0.04 2.88 2.87 2x9nD1 ASN 200 HB3 -0.01 0.07 0.18 -0.04 2.79 2.98 2x9nD1 ASN 200 HD21 -0.05 0.56 -0.09 -0.04 7.03 7.40 2x9nD1 ASN 200 HD22 -0.06 0.07 -0.13 -0.04 7.74 7.58 2x9nD1 GLY 201 H -0.01 0.71 0.47 -0.55 8.43 9.05 2x9nD1 GLY 201 HA2 -0.03 0.19 1.10 -0.51 4.01 4.76 2x9nD1 GLY 201 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 2x9nD1 VAL 202 H -0.03 0.62 0.30 -0.55 8.24 8.58 2x9nD1 VAL 202 HA -0.00 0.25 0.85 -0.75 4.13 4.47 2x9nD1 VAL 202 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 2x9nD1 VAL 202 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2x9nD1 VAL 202 HG23 0.01 0.01 -0.29 -0.04 0.95 0.63 2x9nD1 ALA 203 H -0.02 0.72 0.09 -0.55 8.40 8.64 2x9nD1 ALA 203 HA -0.04 0.22 0.57 -0.75 4.34 4.33 2x9nD1 ALA 203 HB3 -0.03 -0.02 -0.27 -0.04 1.41 1.05 2x9nD1 PRO 204 HA -0.04 0.22 0.55 -0.51 4.44 4.66 2x9nD1 PRO 204 HB2 -0.10 0.07 -0.18 -0.04 2.28 2.03 2x9nD1 PRO 204 HB3 -0.07 -0.02 -0.04 -0.04 2.02 1.85 2x9nD1 PRO 204 HG2 -0.06 0.06 0.00 -0.04 2.03 1.99 2x9nD1 PRO 204 HG3 -0.04 0.00 -0.05 -0.04 2.03 1.90 2x9nD1 PRO 204 HD2 -0.05 0.34 0.09 -0.04 3.68 4.01 2x9nD1 PRO 204 HD3 -0.04 0.32 -0.13 -0.04 3.65 3.76 2x9nD1 GLY 205 H -0.05 0.26 0.08 -0.55 8.43 8.18 2x9nD1 GLY 205 HA2 -0.07 0.07 0.79 -0.51 4.01 4.28 2x9nD1 GLY 205 HA3 -0.04 0.00 0.42 -0.51 4.01 3.89 2x9nD1 VAL 206 H -0.06 0.22 0.16 -0.55 8.24 8.01 2x9nD1 VAL 206 HA -0.24 0.15 0.75 -0.75 4.13 4.04 2x9nD1 VAL 206 HB -0.14 0.01 0.00 -0.04 2.12 1.95 2x9nD1 VAL 206 HG13 -0.41 0.01 -0.09 -0.04 0.97 0.44 2x9nD1 VAL 206 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 2x9nD1 SER 207 H -0.15 0.19 -0.14 -0.55 8.46 7.81 2x9nD1 SER 207 HA -0.05 0.21 0.67 -0.75 4.49 4.56 2x9nD1 SER 207 HB2 -0.06 -0.01 -0.06 -0.04 3.95 3.77 2x9nD1 SER 207 HB3 -0.09 0.04 0.03 -0.04 3.93 3.87 2x9nD1 LEU 208 H -0.06 0.03 0.07 -0.55 8.37 7.86 2x9nD1 LEU 208 HA -0.04 0.04 0.30 -0.75 4.35 3.90 2x9nD1 LEU 208 HB2 -0.05 -0.06 0.16 -0.04 1.64 1.65 2x9nD1 LEU 208 HB3 -0.03 0.09 0.04 -0.04 1.64 1.70 2x9nD1 LEU 208 HG -0.03 -0.04 0.08 -0.04 1.64 1.60 2x9nD1 LEU 208 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 2x9nD1 LEU 208 HD23 -0.02 0.01 0.04 -0.04 0.89 0.87 2x9nD1 LEU 209 H -0.04 0.06 0.19 -0.55 8.37 8.04 2x9nD1 LEU 209 HA -0.12 0.09 0.47 -0.75 4.35 4.03 2x9nD1 LEU 209 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.65 2x9nD1 LEU 209 HB3 -0.01 0.04 0.05 -0.04 1.64 1.67 2x9nD1 LEU 209 HG -0.05 0.18 0.07 -0.04 1.64 1.79 2x9nD1 LEU 209 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 2x9nD1 LEU 209 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 2x9nD1 PRO 210 HA -0.02 0.06 0.23 -0.51 4.44 4.20 2x9nD1 PRO 210 HB2 0.09 -0.12 0.03 -0.04 2.28 2.24 2x9nD1 PRO 210 HB3 0.11 0.06 0.13 -0.04 2.02 2.28 2x9nD1 PRO 210 HG2 0.12 0.04 0.07 -0.04 2.03 2.22 2x9nD1 PRO 210 HG3 -0.11 0.09 0.10 -0.04 2.03 2.06 2x9nD1 PRO 210 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 2x9nD1 PRO 210 HD3 -0.15 0.14 0.21 -0.04 3.65 3.81 2x9nD1 VAL 211 H 0.03 0.10 0.20 -0.55 8.24 8.02 2x9nD1 VAL 211 HA 0.02 0.17 0.33 -0.75 4.13 3.89 2x9nD1 VAL 211 HB 0.03 -0.06 0.13 -0.04 2.12 2.19 2x9nD1 VAL 211 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2x9nD1 VAL 211 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 2x9nD1 ALA 212 H 0.06 -0.02 -0.23 -0.55 8.40 7.66 2x9nD1 ALA 212 HA 0.04 0.16 0.55 -0.75 4.34 4.33 2x9nD1 ALA 212 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 2x9nD1 MET 213 H 0.05 0.41 -0.38 -0.55 8.47 8.01 2x9nD1 MET 213 HA 0.08 -0.02 0.35 -0.75 4.52 4.18 2x9nD1 MET 213 HB2 0.08 -0.06 0.07 -0.04 2.15 2.20 2x9nD1 MET 213 HB3 0.05 0.16 0.02 -0.04 2.03 2.22 2x9nD1 MET 213 HG2 0.11 0.12 -0.19 -0.04 2.63 2.62 2x9nD1 MET 213 HG3 0.14 -0.08 0.03 -0.04 2.56 2.60 2x9nD1 MET 213 HE3 0.09 -0.00 -0.02 -0.04 2.10 2.13 2x9nD1 GLY 214 H 0.07 0.07 0.18 -0.55 8.43 8.21 2x9nD1 GLY 214 HA2 0.04 0.18 0.55 -0.51 4.01 4.28 2x9nD1 GLY 214 HA3 0.05 -0.00 0.36 -0.51 4.01 3.91 2x9nD1 GLU 215 H 0.03 0.21 0.18 -0.55 8.60 8.48 2x9nD1 GLU 215 HA 0.04 0.13 0.29 -0.75 4.29 3.99 2x9nD1 GLU 216 H 0.03 0.08 -0.13 -0.55 8.60 8.03 2x9nD1 GLU 216 HA 0.02 0.13 0.39 -0.75 4.29 4.09 2x9nD1 GLU 217 H 0.06 0.03 -0.33 -0.55 8.60 7.82 2x9nD1 GLU 217 HA 0.06 0.09 0.43 -0.75 4.29 4.12 2x9nD1 LYS 218 H 0.10 0.56 -0.15 -0.55 8.42 8.38 2x9nD1 LYS 218 HA 0.19 -0.00 0.43 -0.75 4.32 4.18 2x9nD1 LYS 218 HB2 0.06 0.11 0.12 -0.04 1.87 2.12 2x9nD1 LYS 218 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 2x9nD1 LYS 218 HG2 0.06 -0.08 -0.04 -0.04 1.46 1.36 2x9nD1 LYS 218 HG3 0.07 0.13 -0.23 -0.04 1.46 1.39 2x9nD1 LYS 218 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 2x9nD1 LYS 218 HD3 0.02 -0.08 -0.07 -0.04 1.68 1.52 2x9nD1 LYS 218 HE2 0.04 -0.03 -0.15 -0.04 2.99 2.81 2x9nD1 LYS 218 HE3 0.04 0.07 -0.17 -0.04 2.99 2.88 2x9nD1 ASP 219 H 0.06 0.54 -0.17 -0.55 8.40 8.29 2x9nD1 ASP 219 HA 0.06 0.02 0.42 -0.75 4.63 4.37 2x9nD1 ASP 219 HB2 0.03 0.09 0.18 -0.04 2.71 2.96 2x9nD1 ASP 219 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 2x9nD1 LYS 220 H 0.03 0.40 -0.19 -0.55 8.42 8.11 2x9nD1 LYS 220 HA -0.06 0.03 0.46 -0.75 4.32 4.00 2x9nD1 LYS 220 HB2 -0.09 0.04 0.19 -0.04 1.87 1.97 2x9nD1 LYS 220 HB3 -0.25 -0.01 -0.01 -0.04 1.79 1.48 2x9nD1 LYS 220 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 2x9nD1 LYS 220 HG3 -0.06 -0.08 -0.00 -0.04 1.46 1.28 2x9nD1 LYS 220 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.52 2x9nD1 LYS 220 HD3 -0.10 0.04 0.05 -0.04 1.68 1.62 2x9nD1 LYS 220 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.91 2x9nD1 LYS 220 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.87 2x9nD1 TRP 221 H 0.19 0.43 -0.19 -0.55 7.97 7.84 2x9nD1 TRP 221 HA -0.01 0.05 0.44 -0.75 4.62 4.35 2x9nD1 TRP 221 HB2 -0.01 0.10 0.16 -0.04 3.23 3.45 2x9nD1 TRP 221 HB3 -0.02 -0.06 -0.07 -0.04 3.23 3.04 2x9nD1 TRP 221 HD1 0.00 0.11 -0.05 -0.04 7.22 7.24 2x9nD1 TRP 221 HE1 0.01 -0.06 -0.03 -0.04 10.20 10.07 2x9nD1 TRP 221 HE3 -0.02 -0.00 -0.02 -0.04 7.59 7.50 2x9nD1 TRP 221 HZ2 -0.02 -0.06 -0.03 -0.04 7.44 7.29 2x9nD1 TRP 221 HZ3 -0.02 0.03 -0.07 -0.04 7.13 7.03 2x9nD1 TRP 221 HH2 -0.01 0.04 -0.06 -0.04 7.19 7.12 2x9nD1 ARG 222 H 0.17 0.52 -0.12 -0.55 8.46 8.47 2x9nD1 ARG 222 HA 0.10 -0.06 0.18 -0.75 4.34 3.82 2x9nD1 ARG 222 HB2 0.06 0.09 0.14 -0.04 1.90 2.15 2x9nD1 ARG 222 HB3 0.04 0.20 -0.09 -0.04 1.80 1.91 2x9nD1 ARG 222 HG2 0.05 -0.21 0.01 -0.04 1.67 1.48 2x9nD1 ARG 222 HG3 0.10 0.12 0.05 -0.04 1.67 1.89 2x9nD1 ARG 222 HD2 0.05 -0.01 -0.14 -0.04 3.22 3.08 2x9nD1 ARG 222 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 2x9nD1 ARG 223 H 0.03 0.52 -0.28 -0.55 8.46 8.18 2x9nD1 ARG 223 HA 0.01 0.04 0.37 -0.75 4.34 4.00 2x9nD1 ARG 223 HB2 -0.02 0.14 0.10 -0.04 1.90 2.08 2x9nD1 ARG 223 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 2x9nD1 ARG 223 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 2x9nD1 ARG 223 HG3 0.00 0.05 0.03 -0.04 1.67 1.71 2x9nD1 ARG 223 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2x9nD1 ARG 223 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2x9nD1 LYS 224 H 0.03 0.35 -0.60 -0.55 8.42 7.64 2x9nD1 LYS 224 HA -0.03 0.09 0.62 -0.75 4.32 4.25 2x9nD1 LYS 224 HB2 0.06 0.09 0.03 -0.04 1.87 2.01 2x9nD1 LYS 224 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.74 2x9nD1 LYS 224 HG2 -0.12 -0.03 -0.02 -0.04 1.46 1.25 2x9nD1 LYS 224 HG3 -0.13 0.22 0.03 -0.04 1.46 1.54 2x9nD1 LYS 224 HD2 -0.56 -0.06 -0.04 -0.04 1.69 0.99 2x9nD1 LYS 224 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.32 2x9nD1 LYS 224 HE2 -0.23 0.01 -0.03 -0.04 2.99 2.69 2x9nD1 LYS 224 HE3 -0.30 0.03 -0.06 -0.04 2.99 2.62 2x9nD1 VAL 225 H 0.05 0.43 -0.30 -0.55 8.24 7.86 2x9nD1 VAL 225 HA 0.04 0.07 0.51 -0.75 4.13 4.00 2x9nD1 VAL 225 HB 0.04 -0.01 0.12 -0.04 2.12 2.22 2x9nD1 VAL 225 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2x9nD1 VAL 225 HG23 0.08 0.03 -0.04 -0.04 0.95 0.98 2x9nD1 PRO 226 HA -0.01 0.09 0.39 -0.51 4.44 4.40 2x9nD1 PRO 226 HB2 -0.00 0.02 0.12 -0.04 2.28 2.38 2x9nD1 PRO 226 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2x9nD1 PRO 226 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 2x9nD1 PRO 226 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 2x9nD1 PRO 226 HD2 0.01 -0.01 -0.06 -0.04 3.68 3.58 2x9nD1 PRO 226 HD3 0.01 0.40 0.24 -0.04 3.65 4.27 2x9nD1 LEU 227 H 0.00 0.43 -0.06 -0.55 8.37 8.20 2x9nD1 LEU 227 HA -0.00 0.09 0.53 -0.75 4.35 4.22 2x9nD1 LEU 227 HB2 -0.00 0.03 0.07 -0.04 1.64 1.70 2x9nD1 LEU 227 HB3 -0.00 -0.09 0.27 -0.04 1.64 1.78 2x9nD1 LEU 227 HG -0.00 0.04 -0.08 -0.04 1.64 1.56 2x9nD1 LEU 227 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 2x9nD1 LEU 227 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.82 2x9nD1 GLY 228 H 0.00 0.37 0.17 -0.55 8.43 8.43 2x9nD1 GLY 228 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 2x9nD1 GLY 228 HA3 0.00 0.06 0.48 -0.51 4.01 4.05 2x9nD1 ARG 229 H 0.01 0.33 -0.42 -0.55 8.46 7.82 2x9nD1 ARG 229 HA 0.02 0.23 0.34 -0.75 4.34 4.18 2x9nD1 ARG 229 HB2 0.01 0.03 -0.11 -0.04 1.90 1.79 2x9nD1 ARG 229 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 2x9nD1 ARG 229 HG2 0.00 -0.12 -0.18 -0.04 1.67 1.33 2x9nD1 ARG 229 HG3 -0.00 -0.09 -0.06 -0.04 1.67 1.48 2x9nD1 ARG 229 HD2 -0.00 0.04 0.05 -0.04 3.22 3.26 2x9nD1 ARG 229 HD3 0.00 0.23 -0.09 -0.04 3.22 3.32 2x9nD1 ARG 230 H 0.02 0.22 -0.19 -0.55 8.46 7.95 2x9nD1 ARG 230 HA 0.03 0.01 0.64 -0.75 4.34 4.26 2x9nD1 ARG 230 HB2 0.01 -0.11 0.05 -0.04 1.90 1.81 2x9nD1 ARG 230 HB3 0.01 0.16 -0.23 -0.04 1.80 1.70 2x9nD1 ARG 230 HG2 0.01 -0.00 -0.20 -0.04 1.67 1.43 2x9nD1 ARG 230 HG3 0.00 0.07 -0.34 -0.04 1.67 1.36 2x9nD1 ARG 230 HD2 0.00 -0.08 -0.06 -0.04 3.22 3.04 2x9nD1 ARG 230 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.06 2x9nD1 GLU 231 H 0.02 0.06 0.07 -0.55 8.60 8.20 2x9nD1 GLU 231 HA 0.00 0.16 0.54 -0.75 4.29 4.24 2x9nD1 GLU 231 HB2 -0.03 0.09 -0.25 -0.04 2.09 1.85 2x9nD1 GLU 231 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 2x9nD1 GLU 231 HG2 -0.01 -0.04 -0.43 -0.04 2.34 1.82 2x9nD1 GLU 231 HG3 -0.02 -0.03 -0.33 -0.04 2.34 1.92 2x9nD1 ALA 232 H -0.03 0.57 0.38 -0.55 8.40 8.78 2x9nD1 ALA 232 HA -0.01 0.09 0.62 -0.75 4.34 4.29 2x9nD1 ALA 232 HB3 -0.03 -0.03 0.08 -0.04 1.41 1.40 2x9nD1 SER 233 H -0.01 0.16 0.15 -0.55 8.46 8.21 2x9nD1 SER 233 HA -0.01 0.15 0.67 -0.75 4.49 4.54 2x9nD1 SER 233 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 2x9nD1 SER 233 HB3 -0.01 0.18 0.12 -0.04 3.93 4.18 2x9nD1 ALA 234 H -0.02 0.21 0.14 -0.55 8.40 8.19 2x9nD1 ALA 234 HA -0.02 0.08 0.44 -0.75 4.34 4.08 2x9nD1 ALA 234 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2x9nD1 GLU 235 H -0.01 0.08 -0.20 -0.55 8.60 7.92 2x9nD1 GLU 235 HA -0.00 0.14 0.34 -0.75 4.29 4.01 2x9nD1 GLU 235 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 2x9nD1 GLU 235 HB3 0.00 0.11 -0.04 -0.04 1.99 2.02 2x9nD1 GLU 235 HG2 0.00 0.11 -0.01 -0.04 2.34 2.40 2x9nD1 GLU 235 HG3 0.00 0.06 -0.02 -0.04 2.34 2.35 2x9nD1 GLN 236 H -0.01 0.06 -0.33 -0.55 8.47 7.65 2x9nD1 GLN 236 HA -0.01 0.12 0.45 -0.75 4.36 4.17 2x9nD1 GLN 236 HB2 -0.01 0.05 0.12 -0.04 2.15 2.26 2x9nD1 GLN 236 HB3 -0.01 0.04 0.00 -0.04 2.02 2.01 2x9nD1 GLN 236 HG2 -0.01 0.09 0.02 -0.04 2.40 2.45 2x9nD1 GLN 236 HG3 -0.01 -0.09 0.01 -0.04 2.39 2.26 2x9nD1 GLN 236 HE21 -0.01 0.08 0.00 -0.04 6.97 7.00 2x9nD1 GLN 236 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 2x9nD1 ILE 237 H -0.02 0.31 -0.24 -0.55 8.25 7.76 2x9nD1 ILE 237 HA -0.01 0.05 0.45 -0.75 4.18 3.91 2x9nD1 ILE 237 HB -0.02 0.10 0.13 -0.04 1.89 2.05 2x9nD1 ILE 237 HG12 -0.03 0.14 0.01 -0.04 1.49 1.57 2x9nD1 ILE 237 HG13 -0.04 -0.06 -0.01 -0.04 1.21 1.06 2x9nD1 ILE 237 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 2x9nD1 ILE 237 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.74 2x9nD1 ALA 238 H -0.01 0.52 -0.13 -0.55 8.40 8.23 2x9nD1 ALA 238 HA -0.01 0.00 0.33 -0.75 4.34 3.91 2x9nD1 ALA 238 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 2x9nD1 ASP 239 H 0.01 0.45 -0.34 -0.55 8.40 7.97 2x9nD1 ASP 239 HA 0.03 0.03 0.34 -0.75 4.63 4.28 2x9nD1 ASP 239 HB2 0.00 0.15 0.14 -0.04 2.71 2.96 2x9nD1 ASP 239 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 2x9nD1 ALA 240 H 0.02 0.36 -0.31 -0.55 8.40 7.92 2x9nD1 ALA 240 HA 0.10 0.06 0.46 -0.75 4.34 4.21 2x9nD1 ALA 240 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2x9nD1 VAL 241 H 0.02 0.34 -0.16 -0.55 8.24 7.88 2x9nD1 VAL 241 HA -0.00 0.03 0.43 -0.75 4.13 3.83 2x9nD1 VAL 241 HB -0.02 0.13 0.11 -0.04 2.12 2.29 2x9nD1 VAL 241 HG13 -0.06 -0.00 -0.18 -0.04 0.97 0.68 2x9nD1 VAL 241 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.83 2x9nD1 ILE 242 H 0.02 0.57 -0.16 -0.55 8.25 8.14 2x9nD1 ILE 242 HA -0.01 0.05 0.28 -0.75 4.18 3.75 2x9nD1 ILE 242 HB 0.05 0.06 0.08 -0.04 1.89 2.05 2x9nD1 ILE 242 HG12 0.01 0.13 -0.07 -0.04 1.49 1.52 2x9nD1 ILE 242 HG13 0.03 -0.04 -0.14 -0.04 1.21 1.02 2x9nD1 ILE 242 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.77 2x9nD1 ILE 242 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.55 2x9nD1 PHE 243 H 0.18 0.44 -0.21 -0.55 8.34 8.20 2x9nD1 PHE 243 HA 0.01 -0.02 0.42 -0.75 4.62 4.27 2x9nD1 PHE 243 HB2 0.00 -0.03 0.08 -0.04 3.15 3.16 2x9nD1 PHE 243 HB3 -0.00 0.09 0.14 -0.04 3.06 3.25 2x9nD1 PHE 243 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.16 2x9nD1 PHE 243 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.24 2x9nD1 PHE 243 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 2x9nD1 LEU 244 H 0.02 0.45 -0.24 -0.55 8.37 8.05 2x9nD1 LEU 244 HA -0.41 0.00 0.25 -0.75 4.35 3.43 2x9nD1 LEU 244 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 2x9nD1 LEU 244 HB3 -0.08 -0.00 -0.07 -0.04 1.64 1.45 2x9nD1 LEU 244 HG 0.13 0.01 -0.00 -0.04 1.64 1.74 2x9nD1 LEU 244 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.71 2x9nD1 LEU 244 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2x9nD1 VAL 245 H -0.07 0.35 -0.36 -0.55 8.24 7.61 2x9nD1 VAL 245 HA -0.05 0.15 0.57 -0.75 4.13 4.04 2x9nD1 VAL 245 HB -0.01 0.02 0.02 -0.04 2.12 2.11 2x9nD1 VAL 245 HG13 -0.10 0.00 -0.17 -0.04 0.97 0.65 2x9nD1 VAL 245 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 2x9nD1 SER 246 H -0.12 0.32 -0.45 -0.55 8.46 7.67 2x9nD1 SER 246 HA 0.02 0.11 0.43 -0.75 4.49 4.30 2x9nD1 SER 246 HB2 0.02 -0.13 0.14 -0.04 3.95 3.94 2x9nD1 SER 246 HB3 0.01 0.27 0.13 -0.04 3.93 4.30 2x9nD1 GLY 247 H 0.00 0.15 0.15 -0.55 8.43 8.19 2x9nD1 GLY 247 HA2 -0.01 0.19 0.48 -0.51 4.01 4.16 2x9nD1 GLY 247 HA3 -0.00 0.04 0.34 -0.51 4.01 3.87 2x9nD1 SER 248 H -0.02 0.08 -0.33 -0.55 8.46 7.64 2x9nD1 SER 248 HA 0.04 0.09 0.52 -0.75 4.49 4.39 2x9nD1 SER 248 HB2 0.14 0.06 0.00 -0.04 3.95 4.12 2x9nD1 SER 248 HB3 0.25 -0.02 0.10 -0.04 3.93 4.22 2x9nD1 ALA 249 H -0.16 0.48 -0.59 -0.55 8.40 7.58 2x9nD1 ALA 249 HA -0.15 0.03 0.74 -0.75 4.34 4.20 2x9nD1 ALA 249 HB3 -0.65 0.06 0.01 -0.04 1.41 0.78 2x9nD1 GLN 250 H -0.01 0.28 -0.19 -0.55 8.47 8.00 2x9nD1 GLN 250 HA -0.01 0.22 0.35 -0.75 4.36 4.16 2x9nD1 GLN 250 HB2 0.03 -0.02 0.11 -0.04 2.15 2.24 2x9nD1 GLN 250 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 2x9nD1 GLN 250 HG2 -0.01 0.11 -0.02 -0.04 2.40 2.44 2x9nD1 GLN 250 HG3 -0.00 0.07 0.22 -0.04 2.39 2.63 2x9nD1 GLN 250 HE21 0.02 0.10 0.10 -0.04 6.97 7.15 2x9nD1 GLN 250 HE22 0.02 0.02 0.10 -0.04 7.69 7.78 2x9nD1 TYR 251 H 0.13 0.02 -0.41 -0.55 8.29 7.48 2x9nD1 TYR 251 HA -0.00 0.26 0.90 -0.75 4.56 4.97 2x9nD1 TYR 251 HB2 0.01 -0.03 -0.02 -0.04 3.06 2.98 2x9nD1 TYR 251 HB3 0.01 -0.03 -0.06 -0.04 2.98 2.86 2x9nD1 TYR 251 HD2 0.01 0.01 -0.00 -0.04 7.15 7.13 2x9nD1 TYR 251 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 2x9nD1 ILE 252 H 0.01 0.57 -0.22 -0.55 8.25 8.06 2x9nD1 ILE 252 HA 0.01 0.05 0.69 -0.75 4.18 4.18 2x9nD1 ILE 252 HB -0.05 0.23 0.21 -0.04 1.89 2.23 2x9nD1 ILE 252 HG12 0.11 -0.02 -0.08 -0.04 1.49 1.46 2x9nD1 ILE 252 HG13 0.07 -0.11 -0.06 -0.04 1.21 1.07 2x9nD1 ILE 252 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.76 2x9nD1 ILE 252 HD13 0.13 -0.01 -0.01 -0.04 0.88 0.96 2x9nD1 THR 253 H -0.06 0.32 0.22 -0.55 8.28 8.21 2x9nD1 THR 253 HA -0.04 0.07 0.50 -0.75 4.39 4.17 2x9nD1 THR 253 HB -0.07 0.16 -0.16 -0.04 4.32 4.21 2x9nD1 THR 253 HG23 -0.09 0.02 -0.08 -0.04 1.22 1.03 2x9nD1 GLY 254 H -0.03 0.76 0.36 -0.55 8.43 8.98 2x9nD1 GLY 254 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 2x9nD1 GLY 254 HA3 -0.02 0.07 0.64 -0.51 4.01 4.19 2x9nD1 SER 255 H -0.01 0.10 -0.19 -0.55 8.46 7.82 2x9nD1 SER 255 HA 0.01 0.16 0.85 -0.75 4.49 4.75 2x9nD1 SER 255 HB2 0.02 0.01 -0.04 -0.04 3.95 3.90 2x9nD1 SER 255 HB3 0.03 -0.01 -0.09 -0.04 3.93 3.82 2x9nD1 ILE 256 H 0.00 0.24 0.12 -0.55 8.25 8.06 2x9nD1 ILE 256 HA -0.00 0.23 0.95 -0.75 4.18 4.60 2x9nD1 ILE 256 HB -0.01 0.00 0.06 -0.04 1.89 1.89 2x9nD1 ILE 256 HG12 -0.02 0.00 -0.16 -0.04 1.49 1.27 2x9nD1 ILE 256 HG13 -0.02 0.03 -0.45 -0.04 1.21 0.73 2x9nD1 ILE 256 HG23 -0.03 -0.04 -0.37 -0.04 0.93 0.46 2x9nD1 ILE 256 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 2x9nD1 ILE 257 H 0.01 0.74 0.19 -0.55 8.25 8.63 2x9nD1 ILE 257 HA 0.02 0.12 0.73 -0.75 4.18 4.29 2x9nD1 ILE 257 HB 0.04 -0.01 0.16 -0.04 1.89 2.04 2x9nD1 ILE 257 HG12 0.07 0.00 -0.09 -0.04 1.49 1.43 2x9nD1 ILE 257 HG13 0.07 0.04 -0.09 -0.04 1.21 1.19 2x9nD1 ILE 257 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 2x9nD1 ILE 257 HD13 0.21 0.02 -0.04 -0.04 0.88 1.02 2x9nD1 LYS 258 H -0.00 0.21 0.15 -0.55 8.42 8.23 2x9nD1 LYS 258 HA -0.01 0.12 0.71 -0.75 4.32 4.39 2x9nD1 LYS 258 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2x9nD1 LYS 258 HB3 -0.01 -0.12 -0.02 -0.04 1.79 1.60 2x9nD1 LYS 258 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 2x9nD1 LYS 258 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 2x9nD1 LYS 258 HD2 -0.00 -0.13 -0.01 -0.04 1.69 1.50 2x9nD1 LYS 258 HD3 -0.00 0.10 0.01 -0.04 1.68 1.75 2x9nD1 LYS 258 HE2 0.00 0.08 0.02 -0.04 2.99 3.05 2x9nD1 LYS 258 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 2x9nD1 VAL 259 H -0.02 0.64 -0.02 -0.55 8.24 8.29 2x9nD1 VAL 259 HA -0.02 0.15 0.74 -0.75 4.13 4.25 2x9nD1 VAL 259 HB -0.02 -0.05 0.04 -0.04 2.12 2.05 2x9nD1 VAL 259 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.83 2x9nD1 VAL 259 HG23 -0.01 0.06 -0.23 -0.04 0.95 0.73 2x9nD1 ASP 260 H -0.01 0.13 -0.01 -0.55 8.40 7.96 2x9nD1 ASP 260 HA -0.02 0.15 1.00 -0.75 4.63 5.01 2x9nD1 ASP 260 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.82 2x9nD1 ASP 260 HB3 -0.02 0.13 -0.20 -0.04 2.70 2.56 2x9nD1 GLY 261 H -0.01 0.12 0.09 -0.55 8.43 8.09 2x9nD1 GLY 261 HA2 -0.00 0.10 0.36 -0.51 4.01 3.96 2x9nD1 GLY 261 HA3 0.00 0.21 0.38 -0.51 4.01 4.09 2x9nD1 GLY 262 H 0.00 -0.07 -0.37 -0.55 8.43 7.45 2x9nD1 GLY 262 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2x9nD1 GLY 262 HA3 0.00 0.22 0.68 -0.51 4.01 4.40 2x9nD1 LEU 263 H 0.02 0.43 -0.18 -0.55 8.37 8.09 2x9nD1 LEU 263 HA 0.04 0.23 0.25 -0.75 4.35 4.12 2x9nD1 LEU 263 HB2 0.06 0.10 0.14 -0.04 1.64 1.90 2x9nD1 LEU 263 HB3 0.04 -0.18 0.13 -0.04 1.64 1.59 2x9nD1 LEU 263 HG 0.15 0.03 -0.25 -0.04 1.64 1.53 2x9nD1 LEU 263 HD13 0.18 0.04 -0.09 -0.04 0.93 1.01 2x9nD1 LEU 263 HD23 0.17 -0.04 -0.09 -0.04 0.89 0.89 2x9nD1 SER 264 H 0.03 -0.05 -0.22 -0.55 8.46 7.67 2x9nD1 SER 264 HA 0.05 0.15 0.34 -0.75 4.49 4.27 2x9nD1 SER 264 HB2 0.03 0.08 0.08 -0.04 3.95 4.10 2x9nD1 SER 264 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 2x9nD1 LEU 265 H 0.02 0.35 -0.50 -0.55 8.37 7.70 2x9nD1 LEU 265 HA 0.03 0.10 0.62 -0.75 4.35 4.34 2x9nD1 LEU 265 HB2 0.01 0.17 0.05 -0.04 1.64 1.83 2x9nD1 LEU 265 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 2x9nD1 LEU 265 HG 0.01 -0.17 -0.07 -0.04 1.64 1.37 2x9nD1 LEU 265 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2x9nD1 LEU 265 HD23 0.01 0.01 -0.08 -0.04 0.89 0.80 2x9nD1 VAL 266 H 0.01 0.43 -0.23 -0.55 8.24 7.90 2x9nD1 VAL 266 HA -0.09 0.00 0.65 -0.75 4.13 3.94 2x9nD1 VAL 266 HB -0.02 0.09 0.22 -0.04 2.12 2.37 2x9nD1 VAL 266 HG13 -0.13 0.04 -0.02 -0.04 0.97 0.82 2x9nD1 VAL 266 HG23 -0.03 0.05 0.06 -0.04 0.95 0.99 2x9nD1 HIS 267 H -0.16 0.09 0.18 -0.55 8.41 7.98 2x9nD1 HIS 267 HA 0.01 0.10 0.49 -0.75 4.63 4.48 2x9nD1 HIS 267 HB2 0.01 -0.08 0.10 -0.04 3.26 3.25 2x9nD1 HIS 267 HB3 0.01 0.06 0.10 -0.04 3.20 3.33 2x9nD1 HIS 267 HD2 0.00 0.04 0.06 -0.04 6.97 7.03 2x9nD1 HIS 267 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2x9nD1 ALA 268 H 0.14 0.11 0.06 -0.55 8.40 8.17 2x9nD1 ALA 268 HA 0.04 0.13 0.18 -0.75 4.34 3.93 2x9nD1 ALA 268 HB3 0.05 0.01 0.08 -0.04 1.41 1.51