============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 52.455 26.898 114.961 -99.200 -91.000 TYR 36 0.840 45.242 46.021 85.366 -99.200 -91.000 HIS 40 0.900 31.858 43.238 90.300 -99.200 -91.000 HIS 49 0.900 35.994 24.192 86.802 -99.200 -91.000 TRP 55 1.040 39.846 22.011 96.243 -99.200 -91.000 TRP6 55 1.020 40.987 19.962 95.885 -99.200 -91.000 HIS 76 0.900 54.136 23.425 103.841 -99.200 -91.000 PHE 80 1.000 55.262 24.188 98.259 -99.200 -91.000 TYR 82 0.840 45.491 29.089 97.465 -99.200 -91.000 PHE 110 1.000 50.176 31.092 107.986 -99.200 -91.000 TRP 115 1.040 58.994 21.864 106.226 -99.200 -91.000 TRP6 115 1.020 57.686 20.070 105.437 -99.200 -91.000 PHE 137 1.000 47.993 31.983 86.109 -99.200 -91.000 PHE 141 1.000 40.776 38.655 80.700 -99.200 -91.000 HIS 153 0.900 40.117 29.626 93.529 -99.200 -91.000 PHE 157 1.000 44.373 27.332 102.555 -99.200 -91.000 TYR 162 0.840 40.773 34.624 112.208 -99.200 -91.000 HIS 167 0.900 37.838 23.926 117.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cd9A1 GLY 5 HA2 -0.01 -0.00 0.17 -0.51 4.01 3.66 1cd9A1 GLY 5 HA3 -0.01 -0.03 0.15 -0.51 4.01 3.61 1cd9A1 PRO 6 HA -0.02 -0.00 0.48 -0.51 4.44 4.39 1cd9A1 PRO 6 HB2 -0.02 0.05 0.22 -0.04 2.28 2.49 1cd9A1 PRO 6 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1cd9A1 PRO 6 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.97 1cd9A1 PRO 6 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 1cd9A1 PRO 6 HD2 -0.01 0.05 0.12 -0.04 3.68 3.80 1cd9A1 PRO 6 HD3 -0.01 0.10 0.13 -0.04 3.65 3.82 1cd9A1 ALA 7 H -0.01 0.65 -0.41 -0.55 8.40 8.08 1cd9A1 ALA 7 HA -0.01 0.05 0.42 -0.75 4.34 4.04 1cd9A1 ALA 7 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.37 1cd9A1 SER 8 H -0.01 0.27 0.20 -0.55 8.46 8.38 1cd9A1 SER 8 HA -0.01 0.06 0.50 -0.75 4.49 4.28 1cd9A1 SER 8 HB2 -0.02 0.22 -0.06 -0.04 3.95 4.05 1cd9A1 SER 8 HB3 -0.01 0.06 0.00 -0.04 3.93 3.95 1cd9A1 SER 9 H -0.00 0.23 0.20 -0.55 8.46 8.35 1cd9A1 SER 9 HA -0.02 0.12 0.57 -0.75 4.49 4.40 1cd9A1 SER 9 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1cd9A1 SER 9 HB3 -0.02 0.09 0.17 -0.04 3.93 4.14 1cd9A1 LEU 10 H 0.01 0.10 -0.35 -0.55 8.37 7.59 1cd9A1 LEU 10 HA -0.01 0.21 0.92 -0.75 4.35 4.72 1cd9A1 LEU 10 HB2 0.08 0.03 0.01 -0.04 1.64 1.72 1cd9A1 LEU 10 HB3 0.23 0.03 -0.02 -0.04 1.64 1.83 1cd9A1 LEU 10 HG 0.03 -0.10 -0.30 -0.04 1.64 1.23 1cd9A1 LEU 10 HD13 0.16 -0.00 -0.07 -0.04 0.93 0.98 1cd9A1 LEU 10 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.78 1cd9A1 PRO 11 HA 0.03 0.14 0.49 -0.51 4.44 4.58 1cd9A1 PRO 11 HB2 0.11 -0.27 -0.02 -0.04 2.28 2.06 1cd9A1 PRO 11 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1cd9A1 PRO 11 HG2 -0.04 0.04 0.08 -0.04 2.03 2.06 1cd9A1 PRO 11 HG3 -0.03 0.14 0.06 -0.04 2.03 2.16 1cd9A1 PRO 11 HD2 0.04 0.01 0.18 -0.04 3.68 3.87 1cd9A1 PRO 11 HD3 -0.07 0.28 0.25 -0.04 3.65 4.07 1cd9A1 GLN 12 H 0.03 0.17 0.19 -0.55 8.47 8.31 1cd9A1 GLN 12 HA 0.03 0.21 0.42 -0.75 4.36 4.26 1cd9A1 GLN 12 HB2 0.01 0.14 0.13 -0.04 2.15 2.39 1cd9A1 GLN 12 HB3 0.01 -0.06 0.13 -0.04 2.02 2.05 1cd9A1 GLN 12 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1cd9A1 GLN 12 HG3 -0.01 -0.12 0.03 -0.04 2.39 2.25 1cd9A1 GLN 12 HE21 -0.03 0.52 0.19 -0.04 6.97 7.61 1cd9A1 GLN 12 HE22 -0.02 -0.15 0.05 -0.04 7.69 7.52 1cd9A1 SER 13 H 0.05 0.10 -0.01 -0.55 8.46 8.05 1cd9A1 SER 13 HA 0.02 0.10 0.38 -0.75 4.49 4.23 1cd9A1 SER 13 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 1cd9A1 SER 13 HB3 0.03 0.04 0.11 -0.04 3.93 4.06 1cd9A1 PHE 14 H 0.20 0.09 -0.41 -0.55 8.34 7.67 1cd9A1 PHE 14 HA 0.02 0.05 0.35 -0.75 4.62 4.28 1cd9A1 PHE 14 HB2 0.01 -0.00 0.05 -0.04 3.15 3.17 1cd9A1 PHE 14 HB3 0.01 0.15 0.06 -0.04 3.06 3.24 1cd9A1 PHE 14 HD2 0.03 0.03 -0.05 -0.04 7.28 7.25 1cd9A1 PHE 14 HE2 0.07 0.03 -0.11 -0.04 7.38 7.33 1cd9A1 PHE 14 HZ 0.08 0.00 -0.03 -0.04 7.32 7.33 1cd9A1 LEU 15 H 0.09 0.43 -0.14 -0.55 8.37 8.19 1cd9A1 LEU 15 HA -0.38 -0.01 0.40 -0.75 4.35 3.60 1cd9A1 LEU 15 HB2 -0.02 0.11 0.07 -0.04 1.64 1.76 1cd9A1 LEU 15 HB3 -0.08 0.01 -0.09 -0.04 1.64 1.44 1cd9A1 LEU 15 HG 0.14 0.08 -0.07 -0.04 1.64 1.76 1cd9A1 LEU 15 HD13 0.00 0.01 -0.29 -0.04 0.93 0.61 1cd9A1 LEU 15 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 1cd9A1 LEU 16 H -0.06 0.52 -0.28 -0.55 8.37 8.00 1cd9A1 LEU 16 HA -0.09 0.08 0.63 -0.75 4.35 4.22 1cd9A1 LEU 16 HB2 -0.03 0.06 0.10 -0.04 1.64 1.72 1cd9A1 LEU 16 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.52 1cd9A1 LEU 16 HG -0.03 0.19 0.02 -0.04 1.64 1.78 1cd9A1 LEU 16 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1cd9A1 LEU 16 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 1cd9A1 LYS 17 H -0.10 0.52 -0.08 -0.55 8.42 8.21 1cd9A1 LYS 17 HA -0.08 0.02 0.48 -0.75 4.32 3.98 1cd9A1 LYS 17 HB2 -0.09 0.14 0.18 -0.04 1.87 2.06 1cd9A1 LYS 17 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.66 1cd9A1 LYS 17 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.38 1cd9A1 LYS 17 HG3 -0.01 0.31 0.11 -0.04 1.46 1.84 1cd9A1 LYS 17 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.65 1cd9A1 LYS 17 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1cd9A1 LYS 17 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1cd9A1 LYS 17 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1cd9A1 CYS 18 H -0.32 0.58 -0.12 -0.55 8.50 8.09 1cd9A1 CYS 18 HA -0.27 0.01 0.41 -0.75 4.58 3.98 1cd9A1 CYS 18 HB2 -0.29 0.15 0.16 -0.04 2.97 2.94 1cd9A1 CYS 18 HB3 0.02 -0.04 0.00 -0.04 2.97 2.92 1cd9A1 LEU 19 H -0.16 0.49 -0.27 -0.55 8.37 7.89 1cd9A1 LEU 19 HA -0.07 -0.01 0.32 -0.75 4.35 3.84 1cd9A1 LEU 19 HB2 -0.10 0.15 0.14 -0.04 1.64 1.79 1cd9A1 LEU 19 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.50 1cd9A1 LEU 19 HG -0.17 0.14 0.06 -0.04 1.64 1.64 1cd9A1 LEU 19 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.66 1cd9A1 LEU 19 HD23 -0.49 -0.04 -0.01 -0.04 0.89 0.31 1cd9A1 GLU 20 H -0.12 0.37 -0.47 -0.55 8.60 7.83 1cd9A1 GLU 20 HA -0.03 0.05 0.60 -0.75 4.29 4.16 1cd9A1 GLU 20 HB2 -0.05 0.09 0.11 -0.04 2.09 2.19 1cd9A1 GLU 20 HB3 -0.09 0.11 0.14 -0.04 1.99 2.11 1cd9A1 GLU 20 HG2 -0.06 -0.04 -0.10 -0.04 2.34 2.10 1cd9A1 GLU 20 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 1cd9A1 GLN 21 H -0.28 0.56 -0.07 -0.55 8.47 8.14 1cd9A1 GLN 21 HA -0.22 -0.01 0.52 -0.75 4.36 3.90 1cd9A1 GLN 21 HB2 -1.07 0.14 0.24 -0.04 2.15 1.42 1cd9A1 GLN 21 HB3 -0.94 -0.05 0.07 -0.04 2.02 1.06 1cd9A1 GLN 21 HG2 -0.19 -0.06 0.03 -0.04 2.40 2.14 1cd9A1 GLN 21 HG3 -0.24 0.20 0.05 -0.04 2.39 2.36 1cd9A1 GLN 21 HE21 0.15 0.01 -0.25 -0.04 6.97 6.84 1cd9A1 GLN 21 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1cd9A1 VAL 22 H -0.28 0.63 -0.11 -0.55 8.24 7.94 1cd9A1 VAL 22 HA 0.02 -0.00 0.31 -0.75 4.13 3.70 1cd9A1 VAL 22 HB 0.13 0.11 0.13 -0.04 2.12 2.44 1cd9A1 VAL 22 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.98 1cd9A1 VAL 22 HG23 0.21 0.01 -0.03 -0.04 0.95 1.11 1cd9A1 ARG 23 H 0.00 0.43 -0.28 -0.55 8.46 8.06 1cd9A1 ARG 23 HA -0.06 0.02 0.35 -0.75 4.34 3.90 1cd9A1 ARG 23 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 1cd9A1 ARG 23 HB3 -0.04 -0.05 -0.07 -0.04 1.80 1.60 1cd9A1 ARG 23 HG2 -0.13 -0.05 0.03 -0.04 1.67 1.48 1cd9A1 ARG 23 HG3 0.10 0.12 0.09 -0.04 1.67 1.94 1cd9A1 ARG 23 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1cd9A1 ARG 23 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1cd9A1 LYS 24 H -0.06 0.55 -0.19 -0.55 8.42 8.16 1cd9A1 LYS 24 HA -0.03 0.01 0.49 -0.75 4.32 4.03 1cd9A1 LYS 24 HB2 -0.05 0.10 0.16 -0.04 1.87 2.03 1cd9A1 LYS 24 HB3 -0.07 0.08 0.23 -0.04 1.79 1.99 1cd9A1 LYS 24 HG2 -0.02 -0.04 -0.12 -0.04 1.46 1.24 1cd9A1 LYS 24 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 1cd9A1 LYS 24 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.63 1cd9A1 LYS 24 HD3 -0.04 0.01 0.01 -0.04 1.68 1.63 1cd9A1 LYS 24 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1cd9A1 LYS 24 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1cd9A1 ILE 25 H -0.04 0.71 -0.04 -0.55 8.25 8.34 1cd9A1 ILE 25 HA 0.01 -0.01 0.41 -0.75 4.18 3.83 1cd9A1 ILE 25 HB 0.06 0.15 0.11 -0.04 1.89 2.17 1cd9A1 ILE 25 HG12 0.07 -0.07 -0.13 -0.04 1.49 1.32 1cd9A1 ILE 25 HG13 0.00 0.03 0.04 -0.04 1.21 1.25 1cd9A1 ILE 25 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 1cd9A1 ILE 25 HD13 0.23 0.03 -0.13 -0.04 0.88 0.97 1cd9A1 GLN 26 H -0.01 0.65 -0.15 -0.55 8.47 8.41 1cd9A1 GLN 26 HA -0.01 -0.02 0.43 -0.75 4.36 3.99 1cd9A1 GLN 26 HB2 -0.05 0.16 0.11 -0.04 2.15 2.33 1cd9A1 GLN 26 HB3 -0.06 -0.07 -0.01 -0.04 2.02 1.84 1cd9A1 GLN 26 HG2 -0.02 -0.08 0.01 -0.04 2.40 2.28 1cd9A1 GLN 26 HG3 -0.00 0.28 0.05 -0.04 2.39 2.68 1cd9A1 GLN 26 HE21 -0.22 -0.01 -0.08 -0.04 6.97 6.61 1cd9A1 GLN 26 HE22 -0.06 -0.02 -0.14 -0.04 7.69 7.43 1cd9A1 GLY 27 H -0.03 0.44 -0.49 -0.55 8.43 7.80 1cd9A1 GLY 27 HA2 -0.03 0.04 0.72 -0.51 4.01 4.23 1cd9A1 GLY 27 HA3 -0.03 0.07 0.33 -0.51 4.01 3.88 1cd9A1 ASP 28 H -0.02 0.38 -0.07 -0.55 8.40 8.15 1cd9A1 ASP 28 HA -0.02 0.04 0.58 -0.75 4.63 4.49 1cd9A1 ASP 28 HB2 -0.00 0.10 0.23 -0.04 2.71 3.00 1cd9A1 ASP 28 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 1cd9A1 GLY 29 H -0.02 0.69 0.04 -0.55 8.43 8.60 1cd9A1 GLY 29 HA2 -0.03 0.01 0.43 -0.51 4.01 3.90 1cd9A1 GLY 29 HA3 -0.03 0.11 0.30 -0.51 4.01 3.88 1cd9A1 ALA 30 H -0.03 0.31 -0.49 -0.55 8.40 7.65 1cd9A1 ALA 30 HA -0.03 0.03 0.42 -0.75 4.34 4.00 1cd9A1 ALA 30 HB3 -0.03 0.07 0.11 -0.04 1.41 1.51 1cd9A1 ALA 31 H -0.03 0.41 -0.27 -0.55 8.40 7.97 1cd9A1 ALA 31 HA -0.03 0.01 0.45 -0.75 4.34 4.02 1cd9A1 ALA 31 HB3 -0.02 0.06 0.16 -0.04 1.41 1.56 1cd9A1 LEU 32 H -0.03 0.54 -0.13 -0.55 8.37 8.20 1cd9A1 LEU 32 HA -0.03 -0.03 0.39 -0.75 4.35 3.92 1cd9A1 LEU 32 HB2 -0.03 0.03 0.04 -0.04 1.64 1.65 1cd9A1 LEU 32 HB3 -0.03 0.13 0.20 -0.04 1.64 1.89 1cd9A1 LEU 32 HG -0.04 0.02 -0.26 -0.04 1.64 1.31 1cd9A1 LEU 32 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1cd9A1 LEU 32 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 1cd9A1 GLN 33 H -0.03 0.77 -0.07 -0.55 8.47 8.59 1cd9A1 GLN 33 HA -0.03 -0.02 0.32 -0.75 4.36 3.87 1cd9A1 GLN 33 HB2 -0.03 0.11 0.16 -0.04 2.15 2.35 1cd9A1 GLN 33 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.94 1cd9A1 GLN 33 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 1cd9A1 GLN 33 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 1cd9A1 GLN 33 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.78 1cd9A1 GLN 33 HE22 -0.02 0.03 -0.09 -0.04 7.69 7.57 1cd9A1 GLU 34 H -0.04 0.45 -0.44 -0.55 8.60 8.03 1cd9A1 GLU 34 HA -0.04 0.02 0.49 -0.75 4.29 4.01 1cd9A1 GLU 34 HB2 -0.04 0.18 0.17 -0.04 2.09 2.37 1cd9A1 GLU 34 HB3 -0.04 0.05 0.16 -0.04 1.99 2.13 1cd9A1 GLU 34 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.29 1cd9A1 GLU 34 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 1cd9A1 LYS 35 H -0.04 0.73 0.06 -0.55 8.42 8.61 1cd9A1 LYS 35 HA -0.08 -0.03 0.39 -0.75 4.32 3.85 1cd9A1 LYS 35 HB2 -0.05 0.11 0.20 -0.04 1.87 2.09 1cd9A1 LYS 35 HB3 -0.06 0.07 0.19 -0.04 1.79 1.95 1cd9A1 LYS 35 HG2 -0.06 -0.00 -0.00 -0.04 1.46 1.35 1cd9A1 LYS 35 HG3 -0.12 -0.08 -0.09 -0.04 1.46 1.13 1cd9A1 LYS 35 HD2 -0.07 -0.04 0.06 -0.04 1.69 1.59 1cd9A1 LYS 35 HD3 -0.05 0.01 0.05 -0.04 1.68 1.65 1cd9A1 LYS 35 HE2 -0.06 0.15 0.04 -0.04 2.99 3.08 1cd9A1 LYS 35 HE3 -0.10 -0.07 -0.02 -0.04 2.99 2.77 1cd9A1 LEU 36 H -0.04 0.69 -0.08 -0.55 8.37 8.38 1cd9A1 LEU 36 HA -0.04 -0.05 0.32 -0.75 4.35 3.82 1cd9A1 LEU 36 HB2 -0.00 0.13 0.04 -0.04 1.64 1.77 1cd9A1 LEU 36 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.63 1cd9A1 LEU 36 HG -0.00 0.02 0.01 -0.04 1.64 1.62 1cd9A1 LEU 36 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1cd9A1 LEU 36 HD23 0.11 -0.00 0.02 -0.04 0.89 0.97 1cd9A1 CYS 37 H -0.03 0.48 -0.38 -0.55 8.50 8.02 1cd9A1 CYS 37 HA 0.02 -0.12 0.32 -0.75 4.58 4.05 1cd9A1 CYS 37 HB2 -0.04 0.07 0.01 -0.04 2.97 2.97 1cd9A1 CYS 37 HB3 -0.04 0.15 0.18 -0.04 2.97 3.22 1cd9A1 ALA 38 H -0.06 0.63 -0.06 -0.55 8.40 8.36 1cd9A1 ALA 38 HA -0.04 0.03 0.41 -0.75 4.34 3.99 1cd9A1 ALA 38 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 1cd9A1 THR 39 H -0.18 0.84 0.09 -0.55 8.28 8.48 1cd9A1 THR 39 HA -0.20 0.07 0.57 -0.75 4.39 4.08 1cd9A1 THR 39 HB -0.80 0.01 0.01 -0.04 4.32 3.50 1cd9A1 THR 39 HG23 -0.59 -0.03 -0.02 -0.04 1.22 0.53 1cd9A1 TYR 40 H -0.08 0.40 -0.27 -0.55 8.29 7.79 1cd9A1 TYR 40 HA 0.02 0.20 0.93 -0.75 4.56 4.96 1cd9A1 TYR 40 HB2 0.01 0.13 0.08 -0.04 3.06 3.25 1cd9A1 TYR 40 HB3 0.05 -0.07 0.15 -0.04 2.98 3.07 1cd9A1 TYR 40 HD2 0.00 0.09 -0.03 -0.04 7.15 7.16 1cd9A1 TYR 40 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1cd9A1 LYS 41 H 0.05 0.32 -0.25 -0.55 8.42 7.98 1cd9A1 LYS 41 HA 0.05 0.24 0.38 -0.75 4.32 4.24 1cd9A1 LYS 41 HB2 0.08 0.00 -0.17 -0.04 1.87 1.75 1cd9A1 LYS 41 HB3 0.07 -0.08 0.21 -0.04 1.79 1.95 1cd9A1 LYS 41 HG2 0.03 0.19 0.09 -0.04 1.46 1.73 1cd9A1 LYS 41 HG3 0.05 -0.01 -0.05 -0.04 1.46 1.40 1cd9A1 LYS 41 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1cd9A1 LYS 41 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 1cd9A1 LYS 41 HE2 0.07 -0.04 0.08 -0.04 2.99 3.06 1cd9A1 LYS 41 HE3 0.04 0.06 0.04 -0.04 2.99 3.08 1cd9A1 LEU 42 H 0.11 0.25 -0.67 -0.55 8.37 7.52 1cd9A1 LEU 42 HA 0.12 0.02 0.61 -0.75 4.35 4.35 1cd9A1 LEU 42 HB2 0.13 0.09 -0.01 -0.04 1.64 1.81 1cd9A1 LEU 42 HB3 0.07 -0.07 0.01 -0.04 1.64 1.61 1cd9A1 LEU 42 HG 0.16 0.17 -0.03 -0.04 1.64 1.89 1cd9A1 LEU 42 HD13 0.03 0.00 -0.13 -0.04 0.93 0.80 1cd9A1 LEU 42 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.89 1cd9A1 CYS 43 H 0.17 0.22 -0.05 -0.55 8.50 8.29 1cd9A1 CYS 43 HA -0.04 0.32 0.94 -0.75 4.58 5.04 1cd9A1 CYS 43 HB2 -0.26 -0.01 -0.03 -0.04 2.97 2.63 1cd9A1 CYS 43 HB3 -0.26 0.01 0.06 -0.04 2.97 2.74 1cd9A1 HIS 44 H 0.27 0.11 -0.04 -0.55 8.41 8.20 1cd9A1 HIS 44 HA 0.02 0.33 1.03 -0.75 4.63 5.26 1cd9A1 HIS 44 HB2 0.03 -0.09 0.19 -0.04 3.26 3.35 1cd9A1 HIS 44 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 1cd9A1 HIS 44 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 1cd9A1 HIS 44 HE1 0.02 0.06 -0.02 -0.04 7.75 7.77 1cd9A1 PRO 45 HA 0.04 0.06 0.24 -0.51 4.44 4.27 1cd9A1 PRO 45 HB2 0.05 0.03 -0.09 -0.04 2.28 2.23 1cd9A1 PRO 45 HB3 0.02 0.18 0.01 -0.04 2.02 2.19 1cd9A1 PRO 45 HG2 0.05 -0.05 0.05 -0.04 2.03 2.05 1cd9A1 PRO 45 HG3 0.03 0.12 0.06 -0.04 2.03 2.19 1cd9A1 PRO 45 HD2 0.03 0.16 0.25 -0.04 3.68 4.07 1cd9A1 PRO 45 HD3 0.01 0.24 0.01 -0.04 3.65 3.87 1cd9A1 GLU 46 H 0.09 0.14 -0.38 -0.55 8.60 7.91 1cd9A1 GLU 46 HA 0.07 0.07 0.36 -0.75 4.29 4.04 1cd9A1 GLU 46 HB2 0.08 -0.01 0.03 -0.04 2.09 2.15 1cd9A1 GLU 46 HB3 0.05 0.04 0.00 -0.04 1.99 2.04 1cd9A1 GLU 46 HG2 0.06 0.04 0.01 -0.04 2.34 2.42 1cd9A1 GLU 46 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1cd9A1 GLU 47 H 0.09 0.36 -0.19 -0.55 8.60 8.31 1cd9A1 GLU 47 HA 0.04 0.04 0.34 -0.75 4.29 3.95 1cd9A1 GLU 47 HB2 0.08 0.12 0.10 -0.04 2.09 2.34 1cd9A1 GLU 47 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 1cd9A1 GLU 47 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 1cd9A1 GLU 47 HG3 0.03 -0.06 0.10 -0.04 2.34 2.37 1cd9A1 LEU 48 H 0.06 0.37 -0.51 -0.55 8.37 7.75 1cd9A1 LEU 48 HA 0.08 0.10 0.58 -0.75 4.35 4.35 1cd9A1 LEU 48 HB2 0.03 0.15 0.01 -0.04 1.64 1.79 1cd9A1 LEU 48 HB3 0.02 -0.09 0.05 -0.04 1.64 1.58 1cd9A1 LEU 48 HG 0.07 -0.01 -0.14 -0.04 1.64 1.53 1cd9A1 LEU 48 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1cd9A1 LEU 48 HD23 0.13 0.02 -0.13 -0.04 0.89 0.86 1cd9A1 VAL 49 H 0.06 0.50 -0.33 -0.55 8.24 7.92 1cd9A1 VAL 49 HA 0.08 0.02 0.30 -0.75 4.13 3.78 1cd9A1 VAL 49 HB 0.06 0.12 0.17 -0.04 2.12 2.43 1cd9A1 VAL 49 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.87 1cd9A1 VAL 49 HG23 0.07 -0.02 0.11 -0.04 0.95 1.07 1cd9A1 LEU 50 H 0.07 0.19 -0.15 -0.55 8.37 7.94 1cd9A1 LEU 50 HA 0.15 0.04 0.37 -0.75 4.35 4.16 1cd9A1 LEU 50 HB2 0.07 0.05 0.05 -0.04 1.64 1.77 1cd9A1 LEU 50 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 1cd9A1 LEU 50 HG 0.06 0.02 0.05 -0.04 1.64 1.73 1cd9A1 LEU 50 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 1cd9A1 LEU 50 HD23 0.07 -0.00 0.02 -0.04 0.89 0.94 1cd9A1 LEU 51 H 0.07 0.64 -0.23 -0.55 8.37 8.30 1cd9A1 LEU 51 HA 0.07 0.02 0.54 -0.75 4.35 4.22 1cd9A1 LEU 51 HB2 0.05 0.21 0.12 -0.04 1.64 1.99 1cd9A1 LEU 51 HB3 0.05 -0.05 0.06 -0.04 1.64 1.65 1cd9A1 LEU 51 HG 0.10 -0.03 0.02 -0.04 1.64 1.69 1cd9A1 LEU 51 HD13 0.10 0.01 -0.09 -0.04 0.93 0.90 1cd9A1 LEU 51 HD23 0.16 -0.00 -0.01 -0.04 0.89 1.00 1cd9A1 GLY 52 H 0.04 0.57 -0.26 -0.55 8.43 8.23 1cd9A1 GLY 52 HA2 0.02 0.01 0.38 -0.51 4.01 3.90 1cd9A1 GLY 52 HA3 -0.01 0.15 0.28 -0.51 4.01 3.92 1cd9A1 HIS 53 H 0.05 0.24 -0.11 -0.55 8.41 8.06 1cd9A1 HIS 53 HA 0.02 0.13 0.49 -0.75 4.63 4.52 1cd9A1 HIS 53 HB2 0.02 0.07 0.17 -0.04 3.26 3.47 1cd9A1 HIS 53 HB3 0.01 0.02 0.02 -0.04 3.20 3.19 1cd9A1 HIS 53 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 1cd9A1 HIS 53 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1cd9A1 SER 54 H 0.11 0.27 -0.08 -0.55 8.46 8.23 1cd9A1 SER 54 HA 0.05 0.04 0.29 -0.75 4.49 4.11 1cd9A1 SER 54 HB2 0.06 0.02 0.11 -0.04 3.95 4.10 1cd9A1 SER 54 HB3 0.06 -0.02 0.16 -0.04 3.93 4.09 1cd9A1 LEU 55 H 0.03 0.54 -0.27 -0.55 8.37 8.13 1cd9A1 LEU 55 HA -0.05 0.06 0.75 -0.75 4.35 4.36 1cd9A1 LEU 55 HB2 0.02 0.10 0.09 -0.04 1.64 1.82 1cd9A1 LEU 55 HB3 -0.10 -0.10 0.07 -0.04 1.64 1.47 1cd9A1 LEU 55 HG 0.04 0.00 -0.01 -0.04 1.64 1.63 1cd9A1 LEU 55 HD13 0.11 -0.02 0.00 -0.04 0.93 0.99 1cd9A1 LEU 55 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 1cd9A1 GLY 56 H 0.00 0.26 -0.34 -0.55 8.43 7.81 1cd9A1 GLY 56 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 1cd9A1 GLY 56 HA3 -0.04 0.04 0.49 -0.51 4.01 3.99 1cd9A1 ILE 57 H 0.01 0.21 0.07 -0.55 8.25 7.99 1cd9A1 ILE 57 HA 0.05 0.07 0.39 -0.75 4.18 3.93 1cd9A1 ILE 57 HB 0.06 -0.09 0.19 -0.04 1.89 2.01 1cd9A1 ILE 57 HG12 0.02 -0.09 -0.03 -0.04 1.49 1.36 1cd9A1 ILE 57 HG13 0.14 0.03 -0.01 -0.04 1.21 1.33 1cd9A1 ILE 57 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 1cd9A1 ILE 57 HD13 0.12 0.01 -0.12 -0.04 0.88 0.84 1cd9A1 PRO 58 HA 0.15 0.03 0.42 -0.51 4.44 4.53 1cd9A1 PRO 58 HB2 -0.10 -0.06 -0.02 -0.04 2.28 2.06 1cd9A1 PRO 58 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 1cd9A1 PRO 58 HG2 -0.05 0.07 0.10 -0.04 2.03 2.10 1cd9A1 PRO 58 HG3 0.00 0.09 0.16 -0.04 2.03 2.25 1cd9A1 PRO 58 HD2 0.00 -0.05 0.21 -0.04 3.68 3.80 1cd9A1 PRO 58 HD3 -0.01 0.35 0.40 -0.04 3.65 4.36 1cd9A1 TRP 59 H 0.45 0.19 0.19 -0.55 7.97 8.26 1cd9A1 TRP 59 HA -0.00 0.14 0.76 -0.75 4.62 4.76 1cd9A1 TRP 59 HB2 -0.08 0.02 0.03 -0.04 3.23 3.16 1cd9A1 TRP 59 HB3 -0.03 0.01 -0.00 -0.04 3.23 3.16 1cd9A1 TRP 59 HD1 -0.01 0.02 -0.11 -0.04 7.22 7.08 1cd9A1 TRP 59 HE1 0.03 -0.07 -0.11 -0.04 10.20 10.02 1cd9A1 TRP 59 HE3 -0.02 -0.01 0.12 -0.04 7.59 7.64 1cd9A1 TRP 59 HZ2 0.02 -0.06 -0.02 -0.04 7.44 7.34 1cd9A1 TRP 59 HZ3 -0.00 0.02 0.03 -0.04 7.13 7.13 1cd9A1 TRP 59 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 1cd9A1 ALA 60 H -0.26 0.21 0.08 -0.55 8.40 7.88 1cd9A1 ALA 60 HA -0.79 0.21 0.88 -0.75 4.34 3.88 1cd9A1 ALA 60 HB3 -0.51 0.01 0.08 -0.04 1.41 0.95 1cd9A1 PRO 61 HA -0.08 0.10 0.56 -0.51 4.44 4.50 1cd9A1 PRO 61 HB2 0.05 -0.14 0.04 -0.04 2.28 2.18 1cd9A1 PRO 61 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 1cd9A1 PRO 61 HG2 -0.20 0.01 -0.01 -0.04 2.03 1.79 1cd9A1 PRO 61 HG3 -0.34 0.07 0.03 -0.04 2.03 1.75 1cd9A1 PRO 61 HD2 -0.60 0.12 0.23 -0.04 3.68 3.39 1cd9A1 PRO 61 HD3 -1.86 0.26 0.07 -0.04 3.65 2.09 1cd9A1 LEU 62 H 0.08 0.12 0.13 -0.55 8.37 8.15 1cd9A1 LEU 62 HA 0.04 0.19 0.63 -0.75 4.35 4.46 1cd9A1 LEU 62 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1cd9A1 LEU 62 HB3 -0.02 -0.03 0.15 -0.04 1.64 1.70 1cd9A1 LEU 62 HG 0.13 0.15 -0.48 -0.04 1.64 1.40 1cd9A1 LEU 62 HD13 -0.34 0.01 -0.04 -0.04 0.93 0.52 1cd9A1 LEU 62 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.70 1cd9A1 SER 63 H 0.07 0.12 0.02 -0.55 8.46 8.13 1cd9A1 SER 63 HA 0.06 0.07 0.29 -0.75 4.49 4.16 1cd9A1 SER 63 HB2 0.07 0.03 0.02 -0.04 3.95 4.02 1cd9A1 SER 63 HB3 0.07 0.06 0.06 -0.04 3.93 4.08 1cd9A1 SER 64 H 0.04 0.05 -0.59 -0.55 8.46 7.41 1cd9A1 SER 64 HA 0.03 0.23 0.73 -0.75 4.49 4.73 1cd9A1 SER 64 HB2 0.03 0.02 -0.16 -0.04 3.95 3.80 1cd9A1 SER 64 HB3 0.03 -0.01 0.03 -0.04 3.93 3.93 1cd9A1 CYS 65 H 0.02 0.31 -0.16 -0.55 8.50 8.12 1cd9A1 CYS 65 HA 0.02 0.25 1.24 -0.75 4.58 5.34 1cd9A1 CYS 65 HB2 -0.00 0.09 0.07 -0.04 2.97 3.08 1cd9A1 CYS 65 HB3 0.01 0.01 0.07 -0.04 2.97 3.02 1cd9A1 PRO 66 HA -0.07 0.20 0.60 -0.51 4.44 4.66 1cd9A1 PRO 66 HB2 -0.04 0.03 0.10 -0.04 2.28 2.33 1cd9A1 PRO 66 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1cd9A1 PRO 66 HG2 -0.00 0.07 -0.06 -0.04 2.03 1.99 1cd9A1 PRO 66 HG3 -0.00 0.02 0.03 -0.04 2.03 2.03 1cd9A1 PRO 66 HD2 0.01 0.11 0.09 -0.04 3.68 3.86 1cd9A1 PRO 66 HD3 -0.00 0.13 0.12 -0.04 3.65 3.85 1cd9A1 SER 67 H 0.01 0.05 -0.52 -0.55 8.46 7.45 1cd9A1 SER 67 HA 0.01 0.25 0.93 -0.75 4.49 4.93 1cd9A1 SER 67 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 1cd9A1 SER 67 HB3 0.01 -0.01 0.17 -0.04 3.93 4.05 1cd9A1 GLN 68 H 0.04 0.36 -0.18 -0.55 8.47 8.15 1cd9A1 GLN 68 HA 0.03 -0.02 0.41 -0.75 4.36 4.02 1cd9A1 GLN 68 HB2 0.02 0.15 0.20 -0.04 2.15 2.48 1cd9A1 GLN 68 HB3 0.02 0.15 0.21 -0.04 2.02 2.35 1cd9A1 GLN 68 HG2 0.03 -0.12 -0.29 -0.04 2.40 1.97 1cd9A1 GLN 68 HG3 0.03 -0.04 0.02 -0.04 2.39 2.36 1cd9A1 GLN 68 HE21 0.02 -0.11 -0.03 -0.04 6.97 6.81 1cd9A1 GLN 68 HE22 0.02 0.11 -0.12 -0.04 7.69 7.65 1cd9A1 ALA 69 H 0.03 -0.02 0.16 -0.55 8.40 8.02 1cd9A1 ALA 69 HA 0.04 0.29 0.98 -0.75 4.34 4.89 1cd9A1 ALA 69 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1cd9A1 LEU 70 H 0.01 0.08 0.17 -0.55 8.37 8.08 1cd9A1 LEU 70 HA -0.00 0.11 0.87 -0.75 4.35 4.57 1cd9A1 LEU 70 HB2 -0.00 0.05 0.05 -0.04 1.64 1.71 1cd9A1 LEU 70 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 1cd9A1 LEU 70 HG -0.01 -0.04 -0.01 -0.04 1.64 1.54 1cd9A1 LEU 70 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.87 1cd9A1 LEU 70 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.88 1cd9A1 GLN 71 H 0.01 0.03 -0.08 -0.55 8.47 7.88 1cd9A1 GLN 71 HA -0.00 0.17 0.79 -0.75 4.36 4.56 1cd9A1 LEU 72 H -0.00 0.23 -0.03 -0.55 8.37 8.02 1cd9A1 LEU 72 HA 0.02 0.19 0.76 -0.75 4.35 4.56 1cd9A1 LEU 72 HB2 0.03 -0.08 0.11 -0.04 1.64 1.66 1cd9A1 LEU 72 HB3 0.03 0.18 -0.17 -0.04 1.64 1.64 1cd9A1 LEU 72 HG 0.01 -0.09 -0.41 -0.04 1.64 1.11 1cd9A1 LEU 72 HD13 0.00 0.00 -0.21 -0.04 0.93 0.68 1cd9A1 LEU 72 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 1cd9A1 ALA 73 H -0.01 0.16 0.04 -0.55 8.40 8.04 1cd9A1 ALA 73 HA -0.03 0.11 0.35 -0.75 4.34 4.01 1cd9A1 ALA 73 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 1cd9A1 GLY 74 H 0.01 0.08 -0.26 -0.55 8.43 7.71 1cd9A1 GLY 74 HA2 0.02 0.11 0.40 -0.51 4.01 4.03 1cd9A1 GLY 74 HA3 0.02 0.07 0.24 -0.51 4.01 3.83 1cd9A1 CYS 75 H 0.03 0.10 -0.27 -0.55 8.50 7.80 1cd9A1 CYS 75 HA 0.04 -0.02 0.24 -0.75 4.58 4.08 1cd9A1 CYS 75 HB2 0.03 0.24 0.14 -0.04 2.97 3.33 1cd9A1 CYS 75 HB3 0.04 0.05 0.16 -0.04 2.97 3.17 1cd9A1 LEU 76 H 0.04 0.53 -0.02 -0.55 8.37 8.37 1cd9A1 LEU 76 HA 0.09 0.02 0.42 -0.75 4.35 4.12 1cd9A1 LEU 76 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1cd9A1 LEU 76 HB3 0.07 0.01 -0.03 -0.04 1.64 1.65 1cd9A1 LEU 76 HG 0.07 0.04 -0.01 -0.04 1.64 1.70 1cd9A1 LEU 76 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 1cd9A1 LEU 76 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.97 1cd9A1 SER 77 H 0.04 0.44 -0.33 -0.55 8.46 8.06 1cd9A1 SER 77 HA 0.12 -0.00 0.36 -0.75 4.49 4.21 1cd9A1 SER 77 HB2 0.03 0.19 0.18 -0.04 3.95 4.31 1cd9A1 SER 77 HB3 0.05 0.13 0.20 -0.04 3.93 4.27 1cd9A1 GLN 78 H 0.07 0.49 -0.21 -0.55 8.47 8.27 1cd9A1 GLN 78 HA 0.07 0.01 0.45 -0.75 4.36 4.14 1cd9A1 GLN 78 HB2 0.06 0.09 0.11 -0.04 2.15 2.36 1cd9A1 GLN 78 HB3 0.06 0.09 -0.01 -0.04 2.02 2.13 1cd9A1 GLN 78 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 1cd9A1 GLN 78 HG3 0.04 0.19 -0.02 -0.04 2.39 2.56 1cd9A1 GLN 78 HE21 0.02 -0.18 -0.18 -0.04 6.97 6.59 1cd9A1 GLN 78 HE22 -0.01 0.08 -0.08 -0.04 7.69 7.64 1cd9A1 LEU 79 H 0.09 0.57 0.01 -0.55 8.37 8.50 1cd9A1 LEU 79 HA 0.21 -0.01 0.43 -0.75 4.35 4.23 1cd9A1 LEU 79 HB2 0.07 0.15 0.23 -0.04 1.64 2.04 1cd9A1 LEU 79 HB3 0.04 0.02 0.05 -0.04 1.64 1.72 1cd9A1 LEU 79 HG -0.05 -0.02 0.05 -0.04 1.64 1.59 1cd9A1 LEU 79 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 1cd9A1 LEU 79 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 1cd9A1 HIS 80 H 0.19 0.72 -0.19 -0.55 8.41 8.58 1cd9A1 HIS 80 HA 0.03 -0.02 0.30 -0.75 4.63 4.18 1cd9A1 HIS 80 HB2 0.14 -0.03 0.02 -0.04 3.26 3.35 1cd9A1 HIS 80 HB3 0.14 0.17 0.11 -0.04 3.20 3.58 1cd9A1 HIS 80 HD2 0.01 0.05 -0.19 -0.04 6.97 6.80 1cd9A1 HIS 80 HE1 -0.38 -0.02 -0.08 -0.04 7.75 7.22 1cd9A1 SER 81 H 0.16 0.56 0.00 -0.55 8.46 8.64 1cd9A1 SER 81 HA 0.04 -0.01 0.44 -0.75 4.49 4.21 1cd9A1 SER 81 HB2 0.02 0.06 0.20 -0.04 3.95 4.19 1cd9A1 SER 81 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.86 1cd9A1 GLY 82 H 0.01 0.76 -0.19 -0.55 8.43 8.47 1cd9A1 GLY 82 HA2 -0.44 -0.03 0.38 -0.51 4.01 3.41 1cd9A1 GLY 82 HA3 -0.43 0.10 0.33 -0.51 4.01 3.50 1cd9A1 LEU 83 H -0.02 0.66 0.06 -0.55 8.37 8.52 1cd9A1 LEU 83 HA 0.03 -0.04 0.32 -0.75 4.35 3.90 1cd9A1 LEU 83 HB2 -0.12 0.11 0.14 -0.04 1.64 1.73 1cd9A1 LEU 83 HB3 -0.03 0.01 0.05 -0.04 1.64 1.63 1cd9A1 LEU 83 HG 0.26 0.05 0.08 -0.04 1.64 1.98 1cd9A1 LEU 83 HD13 -0.70 -0.02 -0.15 -0.04 0.93 0.03 1cd9A1 LEU 83 HD23 0.23 -0.02 -0.01 -0.04 0.89 1.06 1cd9A1 PHE 84 H -0.13 0.61 -0.39 -0.55 8.34 7.88 1cd9A1 PHE 84 HA -0.21 -0.01 0.40 -0.75 4.62 4.05 1cd9A1 PHE 84 HB2 -0.74 0.07 0.10 -0.04 3.15 2.54 1cd9A1 PHE 84 HB3 -0.31 0.19 0.18 -0.04 3.06 3.08 1cd9A1 PHE 84 HD2 -0.15 -0.01 -0.01 -0.04 7.28 7.08 1cd9A1 PHE 84 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.26 1cd9A1 PHE 84 HZ -0.09 -0.02 0.02 -0.04 7.32 7.19 1cd9A1 LEU 85 H -0.25 0.55 -0.13 -0.55 8.37 7.99 1cd9A1 LEU 85 HA -0.41 -0.01 0.46 -0.75 4.35 3.63 1cd9A1 LEU 85 HB2 -0.33 0.06 0.15 -0.04 1.64 1.48 1cd9A1 LEU 85 HB3 -0.63 0.17 0.24 -0.04 1.64 1.38 1cd9A1 LEU 85 HG -0.49 -0.05 -0.27 -0.04 1.64 0.79 1cd9A1 LEU 85 HD13 -0.22 -0.00 0.02 -0.04 0.93 0.69 1cd9A1 LEU 85 HD23 -0.48 -0.02 -0.21 -0.04 0.89 0.14 1cd9A1 TYR 86 H -0.32 0.62 0.01 -0.55 8.29 8.05 1cd9A1 TYR 86 HA -0.11 -0.01 0.43 -0.75 4.56 4.10 1cd9A1 TYR 86 HB2 -0.14 0.10 0.06 -0.04 3.06 3.04 1cd9A1 TYR 86 HB3 -0.08 -0.06 0.04 -0.04 2.98 2.84 1cd9A1 TYR 86 HD2 -0.29 -0.00 -0.09 -0.04 7.15 6.73 1cd9A1 TYR 86 HE2 -0.51 0.01 -0.06 -0.04 6.85 6.25 1cd9A1 GLN 87 H -0.12 0.39 -0.55 -0.55 8.47 7.65 1cd9A1 GLN 87 HA -0.02 -0.02 0.40 -0.75 4.36 3.97 1cd9A1 GLN 87 HB2 -0.02 0.08 0.04 -0.04 2.15 2.21 1cd9A1 GLN 87 HB3 -0.21 0.28 0.16 -0.04 2.02 2.20 1cd9A1 GLN 87 HG2 -0.07 -0.03 -0.12 -0.04 2.40 2.14 1cd9A1 GLN 87 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 1cd9A1 GLN 87 HE21 0.23 -0.03 0.03 -0.04 6.97 7.15 1cd9A1 GLN 87 HE22 0.10 0.06 -0.01 -0.04 7.69 7.79 1cd9A1 GLY 88 H -0.28 0.39 -0.28 -0.55 8.43 7.71 1cd9A1 GLY 88 HA2 -0.15 0.02 0.48 -0.51 4.01 3.84 1cd9A1 GLY 88 HA3 -0.23 0.08 0.31 -0.51 4.01 3.66 1cd9A1 LEU 89 H -0.09 0.58 0.06 -0.55 8.37 8.37 1cd9A1 LEU 89 HA 0.08 0.07 0.41 -0.75 4.35 4.15 1cd9A1 LEU 89 HB2 0.07 -0.00 0.13 -0.04 1.64 1.79 1cd9A1 LEU 89 HB3 0.10 -0.05 -0.01 -0.04 1.64 1.64 1cd9A1 LEU 89 HG -0.11 0.14 -0.00 -0.04 1.64 1.63 1cd9A1 LEU 89 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1cd9A1 LEU 89 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 1cd9A1 LEU 90 H -0.00 0.58 -0.22 -0.55 8.37 8.19 1cd9A1 LEU 90 HA -0.06 -0.02 0.31 -0.75 4.35 3.82 1cd9A1 LEU 90 HB2 -0.01 0.14 0.04 -0.04 1.64 1.77 1cd9A1 LEU 90 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 1cd9A1 LEU 90 HG 0.03 0.17 0.07 -0.04 1.64 1.87 1cd9A1 LEU 90 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1cd9A1 LEU 90 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.71 1cd9A1 GLN 91 H -0.03 0.34 -0.47 -0.55 8.47 7.76 1cd9A1 GLN 91 HA -0.02 -0.02 0.48 -0.75 4.36 4.05 1cd9A1 GLN 91 HB2 -0.04 0.18 0.22 -0.04 2.15 2.47 1cd9A1 GLN 91 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.91 1cd9A1 GLN 91 HG2 -0.02 -0.10 0.03 -0.04 2.40 2.28 1cd9A1 GLN 91 HG3 -0.03 0.20 0.09 -0.04 2.39 2.61 1cd9A1 GLN 91 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.81 1cd9A1 GLN 91 HE22 -0.04 0.06 -0.06 -0.04 7.69 7.62 1cd9A1 ALA 92 H 0.03 0.53 -0.14 -0.55 8.40 8.28 1cd9A1 ALA 92 HA 0.07 0.02 0.37 -0.75 4.34 4.04 1cd9A1 ALA 92 HB3 0.25 0.06 0.05 -0.04 1.41 1.73 1cd9A1 LEU 93 H -0.06 0.30 -0.59 -0.55 8.37 7.47 1cd9A1 LEU 93 HA -0.28 0.08 0.40 -0.75 4.35 3.79 1cd9A1 LEU 93 HB2 -0.15 0.16 -0.03 -0.04 1.64 1.58 1cd9A1 LEU 93 HB3 -0.22 -0.13 0.06 -0.04 1.64 1.31 1cd9A1 LEU 93 HG -0.39 0.21 -0.08 -0.04 1.64 1.34 1cd9A1 LEU 93 HD13 -0.20 -0.02 -0.09 -0.04 0.93 0.58 1cd9A1 LEU 93 HD23 -1.00 0.01 -0.07 -0.04 0.89 -0.21 1cd9A1 GLU 94 H -0.00 0.42 -0.77 -0.55 8.60 7.70 1cd9A1 GLU 94 HA -0.01 0.06 0.29 -0.75 4.29 3.88 1cd9A1 GLU 94 HB2 0.01 0.04 -0.21 -0.04 2.09 1.88 1cd9A1 GLU 94 HB3 0.00 -0.08 0.12 -0.04 1.99 1.99 1cd9A1 GLU 94 HG2 0.01 -0.09 0.03 -0.04 2.34 2.26 1cd9A1 GLU 94 HG3 0.03 0.15 0.02 -0.04 2.34 2.50 1cd9A1 GLY 95 H -0.04 0.17 -0.39 -0.55 8.43 7.63 1cd9A1 GLY 95 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.68 1cd9A1 GLY 95 HA3 -0.01 0.03 0.28 -0.51 4.01 3.79 1cd9A1 ILE 96 H -0.05 0.90 -0.49 -0.55 8.25 8.06 1cd9A1 ILE 96 HA -0.07 0.05 0.31 -0.75 4.18 3.72 1cd9A1 ILE 96 HB -0.00 0.08 0.14 -0.04 1.89 2.06 1cd9A1 ILE 96 HG12 -0.14 0.09 -0.06 -0.04 1.49 1.35 1cd9A1 ILE 96 HG13 -0.08 -0.05 -0.31 -0.04 1.21 0.72 1cd9A1 ILE 96 HG23 0.02 -0.04 -0.19 -0.04 0.93 0.68 1cd9A1 ILE 96 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.70 1cd9A1 SER 97 H 0.02 0.73 0.20 -0.55 8.46 8.86 1cd9A1 SER 97 HA 0.02 0.16 0.40 -0.75 4.49 4.32 1cd9A1 SER 97 HB2 0.08 0.02 0.17 -0.04 3.95 4.17 1cd9A1 SER 97 HB3 0.07 0.16 -0.27 -0.04 3.93 3.86 1cd9A1 PRO 98 HA 0.01 0.10 0.49 -0.51 4.44 4.53 1cd9A1 PRO 98 HB2 0.02 -0.01 0.12 -0.04 2.28 2.37 1cd9A1 PRO 98 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1cd9A1 PRO 98 HG2 0.02 0.06 0.10 -0.04 2.03 2.16 1cd9A1 PRO 98 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1cd9A1 PRO 98 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 1cd9A1 PRO 98 HD3 0.02 0.20 0.15 -0.04 3.65 3.98 1cd9A1 GLU 99 H 0.04 0.11 -0.19 -0.55 8.60 8.01 1cd9A1 GLU 99 HA -0.01 0.09 0.38 -0.75 4.29 4.00 1cd9A1 GLU 99 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1cd9A1 GLU 99 HB3 -0.06 0.04 0.04 -0.04 1.99 1.97 1cd9A1 GLU 99 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1cd9A1 GLU 99 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1cd9A1 LEU 100 H 0.02 0.13 -0.27 -0.55 8.37 7.71 1cd9A1 LEU 100 HA -0.02 0.14 0.90 -0.75 4.35 4.62 1cd9A1 LEU 100 HB2 0.05 -0.02 0.09 -0.04 1.64 1.72 1cd9A1 LEU 100 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1cd9A1 LEU 100 HG -0.04 -0.00 -0.01 -0.04 1.64 1.55 1cd9A1 LEU 100 HD13 -0.08 -0.03 -0.26 -0.04 0.93 0.52 1cd9A1 LEU 100 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1cd9A1 GLY 101 H 0.00 0.42 0.02 -0.55 8.43 8.32 1cd9A1 GLY 101 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 1cd9A1 GLY 101 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 1cd9A1 PRO 102 HA -0.01 0.04 0.46 -0.51 4.44 4.42 1cd9A1 PRO 102 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1cd9A1 PRO 102 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 1cd9A1 PRO 102 HG2 -0.01 0.08 0.06 -0.04 2.03 2.11 1cd9A1 PRO 102 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 1cd9A1 PRO 102 HD2 -0.01 0.20 -0.25 -0.04 3.68 3.58 1cd9A1 PRO 102 HD3 -0.00 0.17 0.09 -0.04 3.65 3.87 1cd9A1 THR 103 H -0.02 0.24 -0.07 -0.55 8.28 7.88 1cd9A1 THR 103 HA -0.02 0.01 0.35 -0.75 4.39 3.99 1cd9A1 THR 103 HB -0.03 0.09 0.14 -0.04 4.32 4.48 1cd9A1 THR 103 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.01 1cd9A1 LEU 104 H -0.02 0.66 -0.18 -0.55 8.37 8.28 1cd9A1 LEU 104 HA -0.02 0.00 0.44 -0.75 4.35 4.02 1cd9A1 LEU 104 HB2 -0.03 -0.02 0.00 -0.04 1.64 1.55 1cd9A1 LEU 104 HB3 -0.02 0.14 0.03 -0.04 1.64 1.75 1cd9A1 LEU 104 HG -0.03 -0.01 -0.22 -0.04 1.64 1.35 1cd9A1 LEU 104 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.83 1cd9A1 LEU 104 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 1cd9A1 ASP 105 H -0.01 0.62 -0.06 -0.55 8.40 8.40 1cd9A1 ASP 105 HA -0.00 0.00 0.41 -0.75 4.63 4.28 1cd9A1 ASP 105 HB2 -0.00 0.11 0.15 -0.04 2.71 2.93 1cd9A1 ASP 105 HB3 -0.00 0.06 0.17 -0.04 2.70 2.88 1cd9A1 THR 106 H -0.01 0.55 -0.18 -0.55 8.28 8.09 1cd9A1 THR 106 HA 0.00 -0.01 0.34 -0.75 4.39 3.97 1cd9A1 THR 106 HB -0.01 0.18 0.18 -0.04 4.32 4.63 1cd9A1 THR 106 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 1cd9A1 LEU 107 H -0.01 0.45 -0.13 -0.55 8.37 8.14 1cd9A1 LEU 107 HA 0.01 -0.04 0.36 -0.75 4.35 3.91 1cd9A1 LEU 107 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 1cd9A1 LEU 107 HB3 -0.01 0.17 0.16 -0.04 1.64 1.92 1cd9A1 LEU 107 HG -0.00 0.02 -0.23 -0.04 1.64 1.39 1cd9A1 LEU 107 HD13 0.01 -0.04 0.04 -0.04 0.93 0.90 1cd9A1 LEU 107 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1cd9A1 GLN 108 H 0.00 0.60 -0.21 -0.55 8.47 8.31 1cd9A1 GLN 108 HA 0.02 0.01 0.43 -0.75 4.36 4.07 1cd9A1 GLN 108 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.13 1cd9A1 GLN 108 HB3 -0.01 0.15 0.07 -0.04 2.02 2.20 1cd9A1 GLN 108 HG2 -0.01 -0.00 -0.07 -0.04 2.40 2.28 1cd9A1 GLN 108 HG3 0.01 0.04 -0.07 -0.04 2.39 2.32 1cd9A1 GLN 108 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.87 1cd9A1 GLN 108 HE22 0.01 -0.01 -0.15 -0.04 7.69 7.51 1cd9A1 LEU 109 H 0.02 0.64 -0.02 -0.55 8.37 8.46 1cd9A1 LEU 109 HA 0.03 0.02 0.46 -0.75 4.35 4.10 1cd9A1 LEU 109 HB2 0.02 0.13 0.21 -0.04 1.64 1.96 1cd9A1 LEU 109 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1cd9A1 LEU 109 HG 0.01 0.05 0.05 -0.04 1.64 1.71 1cd9A1 LEU 109 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1cd9A1 LEU 109 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 1cd9A1 ASP 110 H 0.03 0.64 -0.04 -0.55 8.40 8.48 1cd9A1 ASP 110 HA 0.05 -0.03 0.34 -0.75 4.63 4.24 1cd9A1 ASP 110 HB2 0.03 0.17 0.14 -0.04 2.71 3.00 1cd9A1 ASP 110 HB3 0.03 -0.07 0.01 -0.04 2.70 2.63 1cd9A1 VAL 111 H 0.07 0.47 -0.28 -0.55 8.24 7.95 1cd9A1 VAL 111 HA 0.19 -0.00 0.42 -0.75 4.13 3.98 1cd9A1 VAL 111 HB 0.06 0.11 0.11 -0.04 2.12 2.35 1cd9A1 VAL 111 HG13 0.09 -0.03 -0.09 -0.04 0.97 0.90 1cd9A1 VAL 111 HG23 0.07 0.05 0.01 -0.04 0.95 1.04 1cd9A1 ALA 112 H 0.07 0.59 -0.06 -0.55 8.40 8.45 1cd9A1 ALA 112 HA 0.09 0.02 0.36 -0.75 4.34 4.06 1cd9A1 ALA 112 HB3 0.06 0.02 0.17 -0.04 1.41 1.62 1cd9A1 ASP 113 H 0.10 0.68 -0.02 -0.55 8.40 8.62 1cd9A1 ASP 113 HA 0.12 -0.02 0.39 -0.75 4.63 4.37 1cd9A1 ASP 113 HB2 0.10 0.12 0.07 -0.04 2.71 2.96 1cd9A1 ASP 113 HB3 0.11 -0.06 0.01 -0.04 2.70 2.72 1cd9A1 PHE 114 H 0.27 0.50 -0.25 -0.55 8.34 8.31 1cd9A1 PHE 114 HA 0.09 -0.02 0.47 -0.75 4.62 4.41 1cd9A1 PHE 114 HB2 0.06 0.10 0.14 -0.04 3.15 3.42 1cd9A1 PHE 114 HB3 0.09 0.13 0.13 -0.04 3.06 3.37 1cd9A1 PHE 114 HD2 0.09 -0.01 0.04 -0.04 7.28 7.36 1cd9A1 PHE 114 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.32 1cd9A1 PHE 114 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1cd9A1 ALA 115 H 0.16 0.57 -0.21 -0.55 8.40 8.38 1cd9A1 ALA 115 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1cd9A1 ALA 115 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1cd9A1 THR 116 H 0.17 0.59 -0.05 -0.55 8.28 8.44 1cd9A1 THR 116 HA 0.20 -0.00 0.32 -0.75 4.39 4.16 1cd9A1 THR 116 HB 0.14 0.06 0.16 -0.04 4.32 4.64 1cd9A1 THR 116 HG23 0.12 -0.02 -0.06 -0.04 1.22 1.22 1cd9A1 THR 117 H 0.23 0.78 -0.08 -0.55 8.28 8.66 1cd9A1 THR 117 HA 0.19 -0.04 0.40 -0.75 4.39 4.19 1cd9A1 THR 117 HB 0.34 0.21 0.25 -0.04 4.32 5.08 1cd9A1 THR 117 HG23 0.34 -0.03 -0.15 -0.04 1.22 1.34 1cd9A1 ILE 118 H 0.28 0.55 -0.27 -0.55 8.25 8.25 1cd9A1 ILE 118 HA 0.37 -0.03 0.39 -0.75 4.18 4.16 1cd9A1 ILE 118 HB 0.22 0.18 0.15 -0.04 1.89 2.39 1cd9A1 ILE 118 HG12 0.32 -0.09 0.00 -0.04 1.49 1.68 1cd9A1 ILE 118 HG13 -0.02 0.35 0.08 -0.04 1.21 1.57 1cd9A1 ILE 118 HG23 0.19 -0.03 -0.08 -0.04 0.93 0.98 1cd9A1 ILE 118 HD13 -0.19 -0.03 -0.07 -0.04 0.88 0.56 1cd9A1 TRP 119 H 0.36 0.49 -0.18 -0.55 7.97 8.10 1cd9A1 TRP 119 HA -0.17 0.00 0.39 -0.75 4.62 4.09 1cd9A1 TRP 119 HB2 -0.19 0.06 0.12 -0.04 3.23 3.18 1cd9A1 TRP 119 HB3 -0.04 0.11 0.23 -0.04 3.23 3.49 1cd9A1 TRP 119 HD1 -0.07 -0.01 -0.08 -0.04 7.22 7.03 1cd9A1 TRP 119 HE1 -0.09 0.00 -0.06 -0.04 10.20 10.01 1cd9A1 TRP 119 HE3 -0.91 -0.01 -0.01 -0.04 7.59 6.62 1cd9A1 TRP 119 HZ2 -0.12 0.06 -0.11 -0.04 7.44 7.23 1cd9A1 TRP 119 HZ3 -0.30 0.02 0.01 -0.04 7.13 6.81 1cd9A1 TRP 119 HH2 -0.14 0.19 -0.18 -0.04 7.19 7.02 1cd9A1 GLN 120 H 0.21 0.67 0.03 -0.55 8.47 8.83 1cd9A1 GLN 120 HA -0.08 -0.03 0.30 -0.75 4.36 3.79 1cd9A1 GLN 120 HB2 0.08 0.10 0.08 -0.04 2.15 2.37 1cd9A1 GLN 120 HB3 0.03 -0.05 0.07 -0.04 2.02 2.02 1cd9A1 GLN 120 HG2 0.17 -0.05 0.04 -0.04 2.40 2.51 1cd9A1 GLN 120 HG3 0.21 0.26 0.11 -0.04 2.39 2.93 1cd9A1 GLN 120 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.97 1cd9A1 GLN 120 HE22 0.13 -0.00 -0.01 -0.04 7.69 7.76 1cd9A1 GLN 121 H -0.03 0.43 -0.44 -0.55 8.47 7.89 1cd9A1 GLN 121 HA -0.21 0.01 0.52 -0.75 4.36 3.92 1cd9A1 GLN 121 HB2 -0.26 0.08 0.12 -0.04 2.15 2.05 1cd9A1 GLN 121 HB3 -0.37 0.10 0.14 -0.04 2.02 1.84 1cd9A1 GLN 121 HG2 -2.64 -0.03 -0.01 -0.04 2.40 -0.33 1cd9A1 GLN 121 HG3 -0.70 -0.00 -0.11 -0.04 2.39 1.54 1cd9A1 GLN 121 HE21 -0.19 -0.03 0.03 -0.04 6.97 6.74 1cd9A1 GLN 121 HE22 -0.39 0.04 0.04 -0.04 7.69 7.34 1cd9A1 MET 122 H -0.22 0.61 -0.01 -0.55 8.47 8.30 1cd9A1 MET 122 HA -0.24 -0.01 0.28 -0.75 4.52 3.79 1cd9A1 MET 122 HB2 -0.54 0.23 0.21 -0.04 2.15 2.00 1cd9A1 MET 122 HB3 -0.41 -0.16 -0.09 -0.04 2.03 1.33 1cd9A1 MET 122 HG2 -0.14 -0.09 -0.02 -0.04 2.63 2.34 1cd9A1 MET 122 HG3 -0.11 0.26 0.05 -0.04 2.56 2.72 1cd9A1 MET 122 HE3 -0.18 0.01 -0.09 -0.04 2.10 1.80 1cd9A1 GLU 123 H -0.43 0.54 -0.22 -0.55 8.60 7.94 1cd9A1 GLU 123 HA -0.33 -0.09 0.50 -0.75 4.29 3.62 1cd9A1 GLU 123 HB2 -0.21 0.11 0.15 -0.04 2.09 2.10 1cd9A1 GLU 123 HB3 -0.19 -0.01 0.04 -0.04 1.99 1.79 1cd9A1 GLU 123 HG2 -0.78 -0.07 -0.00 -0.04 2.34 1.45 1cd9A1 GLU 123 HG3 -0.72 0.13 -0.16 -0.04 2.34 1.54 1cd9A1 GLU 124 H -0.17 0.56 -0.00 -0.55 8.60 8.44 1cd9A1 GLU 124 HA -0.10 -0.02 0.34 -0.75 4.29 3.76 1cd9A1 GLU 124 HB2 -0.10 0.04 0.22 -0.04 2.09 2.21 1cd9A1 GLU 124 HB3 -0.15 0.10 0.24 -0.04 1.99 2.14 1cd9A1 GLU 124 HG2 -0.08 0.02 -0.08 -0.04 2.34 2.15 1cd9A1 GLU 124 HG3 -0.06 -0.05 0.08 -0.04 2.34 2.27 1cd9A1 LEU 125 H -0.18 0.47 -0.20 -0.55 8.37 7.92 1cd9A1 LEU 125 HA -0.10 0.07 0.60 -0.75 4.35 4.16 1cd9A1 LEU 125 HB2 -0.16 0.00 -0.02 -0.04 1.64 1.42 1cd9A1 LEU 125 HB3 -0.11 -0.01 0.12 -0.04 1.64 1.60 1cd9A1 LEU 125 HG -0.20 0.01 0.03 -0.04 1.64 1.44 1cd9A1 LEU 125 HD13 -0.18 0.00 0.03 -0.04 0.93 0.73 1cd9A1 LEU 125 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.78 1cd9A1 GLY 126 H -0.15 0.45 -0.39 -0.55 8.43 7.80 1cd9A1 GLY 126 HA2 -0.12 0.02 0.35 -0.51 4.01 3.75 1cd9A1 GLY 126 HA3 -0.09 0.02 0.53 -0.51 4.01 3.96 1cd9A1 MET 127 H -0.21 0.44 0.23 -0.55 8.47 8.38 1cd9A1 MET 127 HA -0.12 0.18 0.92 -0.75 4.52 4.75 1cd9A1 MET 127 HB2 -0.20 -0.03 -0.01 -0.04 2.15 1.87 1cd9A1 MET 127 HB3 -0.12 -0.11 0.04 -0.04 2.03 1.79 1cd9A1 MET 127 HG2 -0.10 0.13 -0.32 -0.04 2.63 2.30 1cd9A1 MET 127 HG3 -0.14 0.06 -0.27 -0.04 2.56 2.18 1cd9A1 MET 127 HE3 -0.09 0.01 -0.11 -0.04 2.10 1.87 1cd9A1 ALA 128 H -0.35 0.05 -0.15 -0.55 8.40 7.40 1cd9A1 ALA 128 HA -0.67 0.06 0.32 -0.75 4.34 3.30 1cd9A1 ALA 128 HB3 -0.76 0.01 -0.03 -0.04 1.41 0.58 1cd9A1 PRO 129 HA -0.03 0.01 0.38 -0.51 4.44 4.30 1cd9A1 PRO 129 HB2 0.07 -0.08 0.05 -0.04 2.28 2.29 1cd9A1 PRO 129 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 1cd9A1 PRO 129 HG2 0.30 0.14 0.01 -0.04 2.03 2.44 1cd9A1 PRO 129 HG3 0.12 0.00 0.08 -0.04 2.03 2.19 1cd9A1 PRO 129 HD2 -0.34 -0.00 0.17 -0.04 3.68 3.47 1cd9A1 PRO 129 HD3 -0.11 0.20 0.19 -0.04 3.65 3.90 1cd9A1 ALA 130 H 0.02 0.10 0.15 -0.55 8.40 8.11 1cd9A1 ALA 130 HA 0.05 0.11 0.44 -0.75 4.34 4.19 1cd9A1 ALA 130 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1cd9A1 LEU 131 H 0.06 -0.02 -0.25 -0.55 8.37 7.62 1cd9A1 LEU 131 HA 0.04 0.10 0.60 -0.75 4.35 4.33 1cd9A1 GLN 132 H 0.00 0.15 0.11 -0.55 8.47 8.19 1cd9A1 GLN 132 HA -0.21 0.12 0.44 -0.75 4.36 3.96 1cd9A1 GLN 132 HB2 -0.12 -0.06 0.04 -0.04 2.15 1.97 1cd9A1 GLN 132 HB3 -0.37 0.04 -0.03 -0.04 2.02 1.62 1cd9A1 GLN 132 HG2 -0.16 0.05 -0.05 -0.04 2.40 2.20 1cd9A1 GLN 132 HG3 -0.02 0.05 0.02 -0.04 2.39 2.40 1cd9A1 GLN 132 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1cd9A1 GLN 132 HE22 -0.03 0.01 0.00 -0.04 7.69 7.64 1cd9A1 PRO 133 HA 0.01 -0.01 0.31 -0.51 4.44 4.24 1cd9A1 PRO 133 HB2 0.13 0.03 -0.06 -0.04 2.28 2.34 1cd9A1 PRO 133 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1cd9A1 PRO 133 HG2 -0.95 -0.00 0.05 -0.04 2.03 1.09 1cd9A1 PRO 133 HG3 -0.39 0.04 0.02 -0.04 2.03 1.66 1cd9A1 PRO 133 HD2 -0.74 0.05 0.15 -0.04 3.68 3.10 1cd9A1 PRO 133 HD3 -0.27 0.16 0.16 -0.04 3.65 3.67 1cd9A1 THR 134 H 0.03 0.09 0.12 -0.55 8.28 7.96 1cd9A1 THR 134 HA 0.03 0.01 0.47 -0.75 4.39 4.15 1cd9A1 THR 134 HB 0.02 0.05 0.04 -0.04 4.32 4.40 1cd9A1 THR 134 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1cd9A1 GLN 135 H 0.14 0.11 0.22 -0.55 8.47 8.40 1cd9A1 GLN 135 HA 0.17 -0.05 0.33 -0.75 4.36 4.06 1cd9A1 GLN 135 HB2 0.14 -0.00 0.14 -0.04 2.15 2.39 1cd9A1 GLN 135 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 1cd9A1 GLN 135 HG2 -0.11 -0.06 0.00 -0.04 2.40 2.19 1cd9A1 GLN 135 HG3 -0.11 0.25 -0.16 -0.04 2.39 2.32 1cd9A1 GLN 135 HE21 -0.91 0.09 0.04 -0.04 6.97 6.15 1cd9A1 GLN 135 HE22 -0.36 -0.04 0.01 -0.04 7.69 7.27 1cd9A1 GLY 136 H -0.09 0.01 0.12 -0.55 8.43 7.91 1cd9A1 GLY 136 HA2 -0.03 0.05 0.40 -0.51 4.01 3.93 1cd9A1 GLY 136 HA3 -0.09 -0.01 0.32 -0.51 4.01 3.72 1cd9A1 ALA 137 H -0.02 0.06 0.14 -0.55 8.40 8.03 1cd9A1 ALA 137 HA -0.03 0.05 0.49 -0.75 4.34 4.10 1cd9A1 ALA 137 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1cd9A1 MET 138 H -0.05 0.11 0.18 -0.55 8.47 8.16 1cd9A1 MET 138 HA -0.07 0.19 0.78 -0.75 4.52 4.66 1cd9A1 MET 138 HB2 -0.05 -0.06 0.13 -0.04 2.15 2.13 1cd9A1 MET 138 HB3 -0.04 0.10 -0.02 -0.04 2.03 2.03 1cd9A1 MET 138 HG2 -0.09 0.13 -0.09 -0.04 2.63 2.55 1cd9A1 MET 138 HG3 -0.07 -0.04 -0.05 -0.04 2.56 2.37 1cd9A1 MET 138 HE3 -0.15 -0.02 -0.38 -0.04 2.10 1.52 1cd9A1 PRO 139 HA -0.26 0.08 0.42 -0.51 4.44 4.16 1cd9A1 PRO 139 HB2 -1.05 -0.04 -0.11 -0.04 2.28 1.03 1cd9A1 PRO 139 HB3 -0.66 0.06 -0.01 -0.04 2.02 1.37 1cd9A1 PRO 139 HG2 -0.04 -0.08 -0.03 -0.04 2.03 1.83 1cd9A1 PRO 139 HG3 -0.13 0.27 -0.10 -0.04 2.03 2.03 1cd9A1 PRO 139 HD2 -0.04 0.02 0.16 -0.04 3.68 3.78 1cd9A1 PRO 139 HD3 -0.07 0.41 0.38 -0.04 3.65 4.33 1cd9A1 ALA 140 H -0.41 0.13 0.17 -0.55 8.40 7.75 1cd9A1 ALA 140 HA -0.16 0.23 0.54 -0.75 4.34 4.20 1cd9A1 ALA 140 HB3 -0.12 -0.02 0.07 -0.04 1.41 1.29 1cd9A1 PHE 141 H -0.35 0.03 0.08 -0.55 8.34 7.55 1cd9A1 PHE 141 HA -0.03 -0.14 0.28 -0.75 4.62 3.97 1cd9A1 PHE 141 HB2 -0.03 0.34 0.05 -0.04 3.15 3.47 1cd9A1 PHE 141 HB3 -0.05 -0.09 -0.07 -0.04 3.06 2.81 1cd9A1 PHE 141 HD2 -0.05 0.12 -0.28 -0.04 7.28 7.03 1cd9A1 PHE 141 HE2 -0.05 0.01 -0.10 -0.04 7.38 7.19 1cd9A1 PHE 141 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.14 1cd9A1 ALA 142 H 0.05 0.00 0.02 -0.55 8.40 7.93 1cd9A1 ALA 142 HA 0.04 0.29 0.53 -0.75 4.34 4.44 1cd9A1 ALA 142 HB3 0.02 -0.00 0.05 -0.04 1.41 1.43 1cd9A1 SER 143 H 0.07 -0.01 -0.07 -0.55 8.46 7.91 1cd9A1 SER 143 HA 0.04 0.36 0.99 -0.75 4.49 5.12 1cd9A1 SER 143 HB2 0.06 0.01 0.15 -0.04 3.95 4.13 1cd9A1 SER 143 HB3 0.06 0.11 -0.10 -0.04 3.93 3.95 1cd9A1 ALA 144 H 0.03 0.21 0.17 -0.55 8.40 8.26 1cd9A1 ALA 144 HA -0.03 0.23 0.35 -0.75 4.34 4.13 1cd9A1 ALA 144 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1cd9A1 PHE 145 H 0.14 0.09 -0.07 -0.55 8.34 7.95 1cd9A1 PHE 145 HA -0.10 0.12 0.35 -0.75 4.62 4.23 1cd9A1 PHE 145 HB2 -0.05 0.06 0.09 -0.04 3.15 3.21 1cd9A1 PHE 145 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.01 1cd9A1 PHE 145 HD2 -0.03 0.01 -0.06 -0.04 7.28 7.16 1cd9A1 PHE 145 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.34 1cd9A1 PHE 145 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1cd9A1 GLN 146 H 0.07 0.00 -0.35 -0.55 8.47 7.65 1cd9A1 GLN 146 HA -0.15 0.05 0.36 -0.75 4.36 3.86 1cd9A1 GLN 146 HB2 0.09 -0.14 0.09 -0.04 2.15 2.15 1cd9A1 GLN 146 HB3 0.16 0.02 0.10 -0.04 2.02 2.27 1cd9A1 GLN 146 HG2 0.11 0.08 0.03 -0.04 2.40 2.58 1cd9A1 GLN 146 HG3 0.13 -0.03 0.03 -0.04 2.39 2.48 1cd9A1 GLN 146 HE21 0.03 0.08 0.03 -0.04 6.97 7.07 1cd9A1 GLN 146 HE22 0.07 0.05 0.01 -0.04 7.69 7.77 1cd9A1 ARG 147 H -0.06 0.59 -0.22 -0.55 8.46 8.22 1cd9A1 ARG 147 HA -0.32 0.03 0.37 -0.75 4.34 3.67 1cd9A1 ARG 147 HB2 -0.09 0.12 0.21 -0.04 1.90 2.09 1cd9A1 ARG 147 HB3 -0.13 -0.03 0.08 -0.04 1.80 1.67 1cd9A1 ARG 147 HG2 -0.06 0.02 0.02 -0.04 1.67 1.61 1cd9A1 ARG 147 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.60 1cd9A1 ARG 147 HD2 -0.04 0.06 0.00 -0.04 3.22 3.21 1cd9A1 ARG 147 HD3 0.01 0.06 -0.09 -0.04 3.22 3.15 1cd9A1 ARG 148 H -0.22 0.54 -0.04 -0.55 8.46 8.19 1cd9A1 ARG 148 HA -0.12 0.02 0.41 -0.75 4.34 3.90 1cd9A1 ARG 148 HB2 -0.29 0.01 0.11 -0.04 1.90 1.69 1cd9A1 ARG 148 HB3 -0.18 -0.02 0.03 -0.04 1.80 1.59 1cd9A1 ARG 148 HG2 -0.32 -0.04 -0.02 -0.04 1.67 1.26 1cd9A1 ARG 148 HG3 -0.23 0.49 0.07 -0.04 1.67 1.97 1cd9A1 ARG 148 HD2 -0.27 -0.09 -0.12 -0.04 3.22 2.71 1cd9A1 ARG 148 HD3 -1.08 0.03 -0.04 -0.04 3.22 2.08 1cd9A1 ALA 149 H -0.51 0.74 -0.02 -0.55 8.40 8.06 1cd9A1 ALA 149 HA -0.22 0.04 0.48 -0.75 4.34 3.89 1cd9A1 ALA 149 HB3 -0.53 -0.01 0.07 -0.04 1.41 0.91 1cd9A1 GLY 150 H -0.21 0.73 -0.01 -0.55 8.43 8.39 1cd9A1 GLY 150 HA2 -0.04 -0.06 0.30 -0.51 4.01 3.71 1cd9A1 GLY 150 HA3 -0.35 0.14 0.30 -0.51 4.01 3.60 1cd9A1 GLY 151 H -0.25 0.54 -0.43 -0.55 8.43 7.74 1cd9A1 GLY 151 HA2 -0.18 -0.02 0.31 -0.51 4.01 3.61 1cd9A1 GLY 151 HA3 -0.14 0.09 0.27 -0.51 4.01 3.72 1cd9A1 VAL 152 H -0.10 0.45 -0.14 -0.55 8.24 7.90 1cd9A1 VAL 152 HA -0.05 0.00 0.33 -0.75 4.13 3.65 1cd9A1 VAL 152 HB -0.06 0.11 0.14 -0.04 2.12 2.27 1cd9A1 VAL 152 HG13 -0.01 -0.04 -0.21 -0.04 0.97 0.67 1cd9A1 VAL 152 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 1cd9A1 LEU 153 H -0.10 0.58 -0.25 -0.55 8.37 8.05 1cd9A1 LEU 153 HA -0.12 0.00 0.46 -0.75 4.35 3.94 1cd9A1 LEU 153 HB2 -0.11 0.10 0.09 -0.04 1.64 1.68 1cd9A1 LEU 153 HB3 -0.27 -0.02 -0.09 -0.04 1.64 1.21 1cd9A1 LEU 153 HG -0.06 0.04 -0.11 -0.04 1.64 1.47 1cd9A1 LEU 153 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.69 1cd9A1 LEU 153 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1cd9A1 VAL 154 H -0.13 0.90 0.09 -0.55 8.24 8.55 1cd9A1 VAL 154 HA -0.06 0.01 0.42 -0.75 4.13 3.74 1cd9A1 VAL 154 HB -0.09 0.08 0.09 -0.04 2.12 2.17 1cd9A1 VAL 154 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1cd9A1 VAL 154 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 1cd9A1 ALA 155 H -0.08 0.74 -0.16 -0.55 8.40 8.36 1cd9A1 ALA 155 HA -0.07 -0.03 0.35 -0.75 4.34 3.83 1cd9A1 ALA 155 HB3 -0.05 0.03 0.06 -0.04 1.41 1.42 1cd9A1 SER 156 H -0.05 0.41 -0.38 -0.55 8.46 7.90 1cd9A1 SER 156 HA 0.02 -0.00 0.48 -0.75 4.49 4.23 1cd9A1 SER 156 HB2 0.00 0.24 0.22 -0.04 3.95 4.38 1cd9A1 SER 156 HB3 0.06 0.09 0.14 -0.04 3.93 4.18 1cd9A1 HIS 157 H 0.03 0.58 -0.10 -0.55 8.41 8.38 1cd9A1 HIS 157 HA 0.05 0.00 0.50 -0.75 4.63 4.43 1cd9A1 HIS 157 HB2 0.12 0.09 0.15 -0.04 3.26 3.59 1cd9A1 HIS 157 HB3 0.24 -0.06 0.00 -0.04 3.20 3.34 1cd9A1 HIS 157 HD2 0.06 -0.09 -0.16 -0.04 6.97 6.74 1cd9A1 HIS 157 HE1 0.06 0.05 -0.08 -0.04 7.75 7.73 1cd9A1 LEU 158 H -0.20 0.74 -0.01 -0.55 8.37 8.36 1cd9A1 LEU 158 HA -0.93 0.00 0.42 -0.75 4.35 3.08 1cd9A1 LEU 158 HB2 -0.42 0.06 0.10 -0.04 1.64 1.34 1cd9A1 LEU 158 HB3 -0.17 0.10 0.15 -0.04 1.64 1.67 1cd9A1 LEU 158 HG -0.07 -0.03 -0.20 -0.04 1.64 1.29 1cd9A1 LEU 158 HD13 -0.24 -0.02 0.01 -0.04 0.93 0.64 1cd9A1 LEU 158 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 1cd9A1 GLN 159 H -0.05 0.57 -0.26 -0.55 8.47 8.18 1cd9A1 GLN 159 HA -0.00 -0.02 0.33 -0.75 4.36 3.91 1cd9A1 GLN 159 HB2 -0.01 0.30 0.22 -0.04 2.15 2.62 1cd9A1 GLN 159 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 1cd9A1 GLN 159 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 1cd9A1 GLN 159 HG3 -0.01 -0.06 0.00 -0.04 2.39 2.28 1cd9A1 GLN 159 HE21 -0.03 -0.16 -0.03 -0.04 6.97 6.71 1cd9A1 GLN 159 HE22 -0.03 0.23 0.00 -0.04 7.69 7.85 1cd9A1 SER 160 H 0.05 0.49 -0.12 -0.55 8.46 8.33 1cd9A1 SER 160 HA 0.05 -0.01 0.47 -0.75 4.49 4.24 1cd9A1 SER 160 HB2 0.09 0.10 0.17 -0.04 3.95 4.27 1cd9A1 SER 160 HB3 0.07 -0.07 0.08 -0.04 3.93 3.97 1cd9A1 PHE 161 H 0.17 0.65 -0.18 -0.55 8.34 8.42 1cd9A1 PHE 161 HA 0.03 -0.02 0.40 -0.75 4.62 4.27 1cd9A1 PHE 161 HB2 0.06 0.05 0.15 -0.04 3.15 3.36 1cd9A1 PHE 161 HB3 -0.11 0.20 0.21 -0.04 3.06 3.32 1cd9A1 PHE 161 HD2 0.04 0.08 -0.07 -0.04 7.28 7.29 1cd9A1 PHE 161 HE2 -0.00 0.05 -0.09 -0.04 7.38 7.30 1cd9A1 PHE 161 HZ -0.00 0.10 0.12 -0.04 7.32 7.49 1cd9A1 LEU 162 H 0.12 0.60 -0.13 -0.55 8.37 8.41 1cd9A1 LEU 162 HA -0.04 -0.00 0.57 -0.75 4.35 4.12 1cd9A1 LEU 162 HB2 0.05 0.11 0.09 -0.04 1.64 1.85 1cd9A1 LEU 162 HB3 0.08 -0.06 0.06 -0.04 1.64 1.68 1cd9A1 LEU 162 HG 0.18 0.18 0.01 -0.04 1.64 1.97 1cd9A1 LEU 162 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 1cd9A1 LEU 162 HD23 0.28 -0.02 -0.04 -0.04 0.89 1.07 1cd9A1 GLU 163 H 0.02 0.49 -0.17 -0.55 8.60 8.40 1cd9A1 GLU 163 HA 0.02 0.03 0.48 -0.75 4.29 4.07 1cd9A1 GLU 163 HB2 0.02 0.10 0.18 -0.04 2.09 2.34 1cd9A1 GLU 163 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 1cd9A1 GLU 163 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.25 1cd9A1 GLU 163 HG3 -0.00 0.23 0.06 -0.04 2.34 2.59 1cd9A1 VAL 164 H -0.02 0.46 -0.13 -0.55 8.24 8.00 1cd9A1 VAL 164 HA -0.00 0.03 0.40 -0.75 4.13 3.81 1cd9A1 VAL 164 HB -0.12 0.10 0.11 -0.04 2.12 2.17 1cd9A1 VAL 164 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 1cd9A1 VAL 164 HG23 0.01 0.08 0.06 -0.04 0.95 1.06 1cd9A1 SER 165 H -0.20 0.57 -0.04 -0.55 8.46 8.24 1cd9A1 SER 165 HA -0.13 -0.03 0.41 -0.75 4.49 3.99 1cd9A1 SER 165 HB2 -0.09 0.07 0.17 -0.04 3.95 4.06 1cd9A1 SER 165 HB3 -0.05 -0.06 0.01 -0.04 3.93 3.78 1cd9A1 TYR 166 H 0.12 0.64 -0.29 -0.55 8.29 8.21 1cd9A1 TYR 166 HA -0.01 -0.04 0.38 -0.75 4.56 4.13 1cd9A1 TYR 166 HB2 -0.02 0.16 0.17 -0.04 3.06 3.32 1cd9A1 TYR 166 HB3 -0.02 0.13 0.14 -0.04 2.98 3.19 1cd9A1 TYR 166 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.04 1cd9A1 TYR 166 HE2 -0.02 0.05 0.01 -0.04 6.85 6.85 1cd9A1 ARG 167 H 0.09 0.42 -0.18 -0.55 8.46 8.23 1cd9A1 ARG 167 HA 0.01 0.00 0.36 -0.75 4.34 3.96 1cd9A1 ARG 167 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 1cd9A1 ARG 167 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1cd9A1 ARG 167 HG2 0.07 0.19 0.10 -0.04 1.67 1.99 1cd9A1 ARG 167 HG3 0.04 -0.06 0.03 -0.04 1.67 1.64 1cd9A1 ARG 167 HD2 0.20 -0.05 -0.09 -0.04 3.22 3.25 1cd9A1 ARG 167 HD3 0.11 -0.02 -0.00 -0.04 3.22 3.26 1cd9A1 VAL 168 H -0.02 0.55 -0.08 -0.55 8.24 8.14 1cd9A1 VAL 168 HA 0.01 0.03 0.37 -0.75 4.13 3.79 1cd9A1 VAL 168 HB -0.03 0.06 0.19 -0.04 2.12 2.29 1cd9A1 VAL 168 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1cd9A1 VAL 168 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.87 1cd9A1 LEU 169 H -0.06 0.76 0.01 -0.55 8.37 8.54 1cd9A1 LEU 169 HA -0.03 -0.03 0.37 -0.75 4.35 3.91 1cd9A1 LEU 169 HB2 -0.16 0.09 0.13 -0.04 1.64 1.66 1cd9A1 LEU 169 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.49 1cd9A1 LEU 169 HG -0.02 0.09 0.06 -0.04 1.64 1.73 1cd9A1 LEU 169 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.77 1cd9A1 LEU 169 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1cd9A1 ARG 170 H -0.22 0.75 -0.05 -0.55 8.46 8.39 1cd9A1 ARG 170 HA -0.18 -0.05 0.27 -0.75 4.34 3.61 1cd9A1 ARG 170 HB2 -0.37 0.19 0.14 -0.04 1.90 1.82 1cd9A1 ARG 170 HB3 -0.07 0.04 0.04 -0.04 1.80 1.77 1cd9A1 ARG 170 HG2 -0.06 0.00 -0.01 -0.04 1.67 1.56 1cd9A1 ARG 170 HG3 -0.19 -0.05 0.05 -0.04 1.67 1.44 1cd9A1 ARG 170 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 1cd9A1 ARG 170 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1cd9A1 HIS 171 H 0.06 0.45 -0.40 -0.55 8.41 7.98 1cd9A1 HIS 171 HA -0.03 0.01 0.47 -0.75 4.63 4.32 1cd9A1 HIS 171 HB2 -0.02 -0.06 0.12 -0.04 3.26 3.26 1cd9A1 HIS 171 HB3 -0.03 0.25 0.26 -0.04 3.20 3.63 1cd9A1 HIS 171 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.94 1cd9A1 HIS 171 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 1cd9A1 LEU 172 H 0.02 0.48 0.07 -0.55 8.37 8.39 1cd9A1 LEU 172 HA -0.18 -0.00 0.34 -0.75 4.35 3.75 1cd9A1 LEU 172 HB2 -0.02 0.07 0.13 -0.04 1.64 1.79 1cd9A1 LEU 172 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.52 1cd9A1 LEU 172 HG 0.06 0.23 0.06 -0.04 1.64 1.95 1cd9A1 LEU 172 HD13 0.05 -0.05 -0.03 -0.04 0.93 0.86 1cd9A1 LEU 172 HD23 0.04 0.00 0.08 -0.04 0.89 0.97 1cd9A1 ALA 173 H -0.08 0.50 -0.43 -0.55 8.40 7.84 1cd9A1 ALA 173 HA -0.05 -0.08 0.33 -0.75 4.34 3.79 1cd9A1 ALA 173 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 1cd9A1 GLN 174 H -0.13 0.61 -0.58 -0.55 8.47 7.83 1cd9A1 GLN 174 HA -0.06 0.14 0.94 -0.75 4.36 4.63 1cd9A1 GLN 174 HB2 -0.04 -0.06 -0.14 -0.04 2.15 1.86 1cd9A1 GLN 174 HB3 -0.06 0.00 0.19 -0.04 2.02 2.11 1cd9A1 GLN 174 HG2 -0.02 -0.11 0.02 -0.04 2.40 2.25 1cd9A1 GLN 174 HG3 -0.04 0.01 -0.02 -0.04 2.39 2.30 1cd9A1 GLN 174 HE21 -0.02 -0.10 0.04 -0.04 6.97 6.84 1cd9A1 GLN 174 HE22 -0.03 0.22 -0.09 -0.04 7.69 7.75 1cd9A1 PRO 175 HA -0.12 0.14 0.59 -0.51 4.44 4.54 1cd9A1 PRO 175 HB2 -0.06 0.08 0.05 -0.04 2.28 2.31 1cd9A1 PRO 175 HB3 -0.11 0.02 0.02 -0.04 2.02 1.90 1cd9A1 PRO 175 HG2 -0.04 0.10 -0.08 -0.04 2.03 1.97 1cd9A1 PRO 175 HG3 -0.04 -0.01 -0.04 -0.04 2.03 1.90 1cd9A1 PRO 175 HD2 -0.05 0.04 0.03 -0.04 3.68 3.66 1cd9A1 PRO 175 HD3 -0.08 0.42 -0.32 -0.04 3.65 3.63