============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 3 0.840 -18.698 42.656 60.913 -99.200 -91.000 TYR 9 0.840 -19.996 43.748 53.305 -99.200 -91.000 PHE 25 1.000 -20.676 28.443 44.156 -99.200 -91.000 PHE 26 1.000 -16.370 21.441 48.158 -99.200 -91.000 PHE 28 1.000 -14.432 16.961 47.413 -99.200 -91.000 PHE 29 1.000 -8.624 17.896 40.885 -99.200 -91.000 TYR 34 0.840 -6.713 18.441 52.558 -99.200 -91.000 PHE 36 1.000 -11.037 29.110 53.852 -99.200 -91.000 HIS 41 0.900 -12.066 21.595 62.153 -99.200 -91.000 TYR 59 0.840 -25.163 24.341 45.225 -99.200 -91.000 HIS 60 0.900 -16.176 19.726 43.129 -99.200 -91.000 PHE 63 1.000 -13.869 27.637 38.947 -99.200 -91.000 TRP 76 1.040 -20.752 18.652 47.077 -99.200 -91.000 TRP6 76 1.020 -19.936 17.869 49.155 -99.200 -91.000 PHE 93 1.000 -11.253 19.287 50.375 -99.200 -91.000 PHE 112 1.000 -19.471 8.932 47.266 -99.200 -91.000 TYR 122 0.840 -20.661 6.296 43.476 -99.200 -91.000 TRP 126 1.040 -22.182 8.521 37.902 -99.200 -91.000 TRP6 126 1.020 -20.456 9.793 38.904 -99.200 -91.000 PHE 129 1.000 -35.238 14.883 37.014 -99.200 -91.000 PHE 154 1.000 -20.560 34.205 45.827 -99.200 -91.000 TYR 159 0.840 -25.055 42.246 51.563 -99.200 -91.000 PHE 174 1.000 -9.523 34.092 58.211 -99.200 -91.000 TYR 178 0.840 -15.137 33.206 56.070 -99.200 -91.000 TYR 184 0.840 -23.000 43.771 59.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ac1B1 ALA 1 HA -0.21 -0.07 0.13 -0.75 4.34 3.43 1ac1B1 ALA 1 HB3 -0.27 -0.02 -0.00 -0.04 1.41 1.07 1ac1B1 GLN 2 H -0.32 0.09 0.08 -0.55 8.47 7.77 1ac1B1 GLN 2 HA -0.38 0.14 0.72 -0.75 4.36 4.09 1ac1B1 GLN 2 HB2 -0.16 0.00 0.05 -0.04 2.15 2.00 1ac1B1 GLN 2 HB3 -0.16 -0.04 0.13 -0.04 2.02 1.91 1ac1B1 GLN 2 HG2 -0.08 -0.03 -0.06 -0.04 2.40 2.19 1ac1B1 GLN 2 HG3 -0.11 0.02 -0.29 -0.04 2.39 1.97 1ac1B1 GLN 2 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.87 1ac1B1 GLN 2 HE22 -0.08 -0.03 -0.01 -0.04 7.69 7.52 1ac1B1 TYR 3 H -0.37 0.23 0.12 -0.55 8.29 7.72 1ac1B1 TYR 3 HA -0.06 0.11 0.90 -0.75 4.56 4.76 1ac1B1 TYR 3 HB2 -0.65 0.02 0.04 -0.04 3.06 2.44 1ac1B1 TYR 3 HB3 -0.08 -0.03 -0.10 -0.04 2.98 2.73 1ac1B1 TYR 3 HD2 -0.89 -0.03 -0.08 -0.04 7.15 6.11 1ac1B1 TYR 3 HE2 -0.19 0.01 -0.10 -0.04 6.85 6.53 1ac1B1 GLU 4 H 0.13 0.13 0.16 -0.55 8.60 8.48 1ac1B1 GLU 4 HA 0.10 0.19 0.97 -0.75 4.29 4.79 1ac1B1 GLU 4 HB2 0.01 0.01 -0.18 -0.04 2.09 1.89 1ac1B1 GLU 4 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 1ac1B1 GLU 4 HG2 -0.03 0.27 -0.07 -0.04 2.34 2.48 1ac1B1 GLU 4 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 1ac1B1 ASP 5 H -0.01 0.16 0.13 -0.55 8.40 8.13 1ac1B1 ASP 5 HA -1.04 0.07 0.37 -0.75 4.63 3.28 1ac1B1 ASP 5 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 1ac1B1 ASP 5 HB3 -0.07 0.01 0.08 -0.04 2.70 2.68 1ac1B1 GLY 6 H -0.36 0.45 0.38 -0.55 8.43 8.36 1ac1B1 GLY 6 HA2 -0.09 -0.03 0.41 -0.51 4.01 3.79 1ac1B1 GLY 6 HA3 -0.08 0.08 0.55 -0.51 4.01 4.04 1ac1B1 LYS 7 H -0.15 0.42 -0.51 -0.55 8.42 7.63 1ac1B1 LYS 7 HA -0.01 0.19 0.99 -0.75 4.32 4.73 1ac1B1 LYS 7 HB2 -0.02 -0.01 -0.00 -0.04 1.87 1.80 1ac1B1 LYS 7 HB3 0.01 -0.18 0.29 -0.04 1.79 1.86 1ac1B1 LYS 7 HG2 0.03 0.22 0.02 -0.04 1.46 1.69 1ac1B1 LYS 7 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1ac1B1 LYS 7 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1ac1B1 LYS 7 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1ac1B1 LYS 7 HE2 0.02 0.18 0.02 -0.04 2.99 3.17 1ac1B1 LYS 7 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1ac1B1 GLN 8 H 0.07 0.12 0.22 -0.55 8.47 8.32 1ac1B1 GLN 8 HA 0.08 0.20 0.39 -0.75 4.36 4.28 1ac1B1 GLN 8 HB2 0.27 -0.06 0.05 -0.04 2.15 2.36 1ac1B1 GLN 8 HB3 0.12 -0.02 0.02 -0.04 2.02 2.09 1ac1B1 GLN 8 HG2 0.19 -0.00 0.01 -0.04 2.40 2.56 1ac1B1 GLN 8 HG3 0.10 0.17 -0.03 -0.04 2.39 2.59 1ac1B1 GLN 8 HE21 -0.00 -0.02 0.11 -0.04 6.97 7.02 1ac1B1 GLN 8 HE22 0.03 -0.02 0.09 -0.04 7.69 7.75 1ac1B1 TYR 9 H -0.09 0.20 -0.19 -0.55 8.29 7.66 1ac1B1 TYR 9 HA -0.01 0.10 0.63 -0.75 4.56 4.52 1ac1B1 TYR 9 HB2 -0.01 0.04 -0.13 -0.04 3.06 2.92 1ac1B1 TYR 9 HB3 -0.07 0.04 -0.36 -0.04 2.98 2.55 1ac1B1 TYR 9 HD2 0.06 0.02 -0.29 -0.04 7.15 6.90 1ac1B1 TYR 9 HE2 0.05 0.00 -0.37 -0.04 6.85 6.49 1ac1B1 THR 10 H 0.20 0.63 0.30 -0.55 8.28 8.86 1ac1B1 THR 10 HA -0.13 -0.02 0.92 -0.75 4.39 4.40 1ac1B1 THR 10 HB 0.06 0.03 0.01 -0.04 4.32 4.39 1ac1B1 THR 10 HG23 0.04 0.03 -0.07 -0.04 1.22 1.17 1ac1B1 THR 11 H 0.06 0.14 0.17 -0.55 8.28 8.10 1ac1B1 THR 11 HA 0.29 0.25 0.97 -0.75 4.39 5.15 1ac1B1 THR 11 HB 0.12 -0.04 0.09 -0.04 4.32 4.45 1ac1B1 THR 11 HG23 0.11 0.07 -0.02 -0.04 1.22 1.33 1ac1B1 LEU 12 H 0.06 0.76 0.26 -0.55 8.37 8.90 1ac1B1 LEU 12 HA 0.08 -0.03 0.48 -0.75 4.35 4.13 1ac1B1 LEU 12 HB2 0.02 0.06 -0.00 -0.04 1.64 1.67 1ac1B1 LEU 12 HB3 0.04 0.06 -0.17 -0.04 1.64 1.53 1ac1B1 LEU 12 HG 0.17 -0.01 -0.26 -0.04 1.64 1.50 1ac1B1 LEU 12 HD13 0.09 0.08 -0.14 -0.04 0.93 0.92 1ac1B1 LEU 12 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1ac1B1 GLU 13 H 0.04 0.10 0.14 -0.55 8.60 8.33 1ac1B1 GLU 13 HA 0.02 0.05 0.43 -0.75 4.29 4.04 1ac1B1 LYS 14 H 0.01 0.07 -0.07 -0.55 8.42 7.89 1ac1B1 LYS 14 HA -0.00 0.20 0.85 -0.75 4.32 4.62 1ac1B1 PRO 15 HA -0.03 0.21 0.61 -0.51 4.44 4.72 1ac1B1 PRO 15 HB2 -0.03 -0.08 -0.03 -0.04 2.28 2.10 1ac1B1 PRO 15 HB3 -0.06 0.06 0.03 -0.04 2.02 2.01 1ac1B1 PRO 15 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.98 1ac1B1 PRO 15 HG3 -0.04 0.14 -0.01 -0.04 2.03 2.08 1ac1B1 PRO 15 HD2 -0.01 0.00 0.22 -0.04 3.68 3.85 1ac1B1 PRO 15 HD3 -0.01 0.48 0.10 -0.04 3.65 4.18 1ac1B1 VAL 16 H -0.03 0.51 0.23 -0.55 8.24 8.40 1ac1B1 VAL 16 HA -0.02 0.13 0.91 -0.75 4.13 4.40 1ac1B1 VAL 16 HB -0.04 -0.05 0.14 -0.04 2.12 2.13 1ac1B1 VAL 16 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.71 1ac1B1 VAL 16 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 1ac1B1 ALA 17 H -0.01 0.17 0.12 -0.55 8.40 8.13 1ac1B1 ALA 17 HA -0.01 0.13 0.59 -0.75 4.34 4.30 1ac1B1 ALA 17 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1ac1B1 GLY 18 H -0.00 0.18 0.12 -0.55 8.43 8.19 1ac1B1 GLY 18 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 1ac1B1 GLY 18 HA3 0.01 0.08 0.50 -0.51 4.01 4.09 1ac1B1 ALA 19 H 0.00 0.15 -0.58 -0.55 8.40 7.42 1ac1B1 ALA 19 HA 0.02 0.03 0.27 -0.75 4.34 3.91 1ac1B1 ALA 19 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1ac1B1 PRO 20 HA -0.01 0.07 0.41 -0.51 4.44 4.40 1ac1B1 PRO 20 HB2 -0.08 -0.01 -0.23 -0.04 2.28 1.92 1ac1B1 PRO 20 HB3 -0.06 0.01 0.02 -0.04 2.02 1.95 1ac1B1 PRO 20 HG2 -0.16 -0.01 -0.01 -0.04 2.03 1.81 1ac1B1 PRO 20 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 1ac1B1 PRO 20 HD2 -0.03 0.05 0.09 -0.04 3.68 3.75 1ac1B1 PRO 20 HD3 0.03 0.15 0.14 -0.04 3.65 3.92 1ac1B1 GLN 21 H -0.01 0.12 0.16 -0.55 8.47 8.19 1ac1B1 GLN 21 HA 0.00 0.05 0.48 -0.75 4.36 4.14 1ac1B1 GLN 21 HB2 -0.01 0.06 0.26 -0.04 2.15 2.43 1ac1B1 GLN 21 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1ac1B1 GLN 21 HG2 -0.00 0.05 0.12 -0.04 2.40 2.53 1ac1B1 GLN 21 HG3 -0.00 -0.04 0.16 -0.04 2.39 2.46 1ac1B1 GLN 21 HE21 -0.01 0.23 0.12 -0.04 6.97 7.28 1ac1B1 GLN 21 HE22 -0.01 0.01 0.08 -0.04 7.69 7.73 1ac1B1 VAL 22 H -0.01 0.26 0.02 -0.55 8.24 7.96 1ac1B1 VAL 22 HA 0.03 0.30 1.04 -0.75 4.13 4.74 1ac1B1 VAL 22 HB -0.00 -0.06 0.16 -0.04 2.12 2.17 1ac1B1 VAL 22 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1ac1B1 VAL 22 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 1ac1B1 LEU 23 H 0.08 0.68 0.23 -0.55 8.37 8.81 1ac1B1 LEU 23 HA -0.16 0.22 1.08 -0.75 4.35 4.74 1ac1B1 LEU 23 HB2 -0.08 0.02 -0.05 -0.04 1.64 1.49 1ac1B1 LEU 23 HB3 0.11 -0.02 0.12 -0.04 1.64 1.80 1ac1B1 LEU 23 HG -0.42 -0.04 -0.33 -0.04 1.64 0.81 1ac1B1 LEU 23 HD13 -0.77 0.01 -0.07 -0.04 0.93 0.06 1ac1B1 LEU 23 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 1ac1B1 GLU 24 H -0.17 0.76 0.45 -0.55 8.60 9.10 1ac1B1 GLU 24 HA 0.14 0.27 1.15 -0.75 4.29 5.10 1ac1B1 GLU 24 HB2 0.06 -0.01 -0.06 -0.04 2.09 2.04 1ac1B1 GLU 24 HB3 0.02 -0.03 0.15 -0.04 1.99 2.08 1ac1B1 GLU 24 HG2 0.12 -0.02 -0.22 -0.04 2.34 2.17 1ac1B1 GLU 24 HG3 0.16 0.06 0.02 -0.04 2.34 2.54 1ac1B1 PHE 25 H 0.35 0.70 0.43 -0.55 8.34 9.27 1ac1B1 PHE 25 HA 0.21 0.35 1.06 -0.75 4.62 5.48 1ac1B1 PHE 25 HB2 0.23 -0.01 0.09 -0.04 3.15 3.42 1ac1B1 PHE 25 HB3 0.11 -0.04 -0.10 -0.04 3.06 2.98 1ac1B1 PHE 25 HD2 0.30 0.02 -0.22 -0.04 7.28 7.34 1ac1B1 PHE 25 HE2 0.06 0.08 -0.15 -0.04 7.38 7.33 1ac1B1 PHE 25 HZ 0.11 -0.01 -0.46 -0.04 7.32 6.91 1ac1B1 PHE 26 H 0.07 0.58 0.37 -0.55 8.34 8.80 1ac1B1 PHE 26 HA -0.04 0.05 0.66 -0.75 4.62 4.53 1ac1B1 PHE 26 HB2 -0.06 -0.07 0.10 -0.04 3.15 3.08 1ac1B1 PHE 26 HB3 -0.04 0.08 -0.33 -0.04 3.06 2.73 1ac1B1 PHE 26 HD2 -0.30 0.09 -0.24 -0.04 7.28 6.79 1ac1B1 PHE 26 HE2 -1.87 0.02 -0.33 -0.04 7.38 5.16 1ac1B1 PHE 26 HZ -2.33 0.01 -0.17 -0.04 7.32 4.79 1ac1B1 SER 27 H -0.06 0.31 0.18 -0.55 8.46 8.34 1ac1B1 SER 27 HA -1.34 0.16 0.72 -0.75 4.49 3.27 1ac1B1 SER 27 HB2 -0.51 0.13 -0.09 -0.04 3.95 3.43 1ac1B1 SER 27 HB3 -0.15 -0.02 -0.01 -0.04 3.93 3.71 1ac1B1 PHE 28 H 0.11 0.24 0.09 -0.55 8.34 8.23 1ac1B1 PHE 28 HA -0.54 0.14 0.47 -0.75 4.62 3.94 1ac1B1 PHE 28 HB2 -0.20 -0.00 0.03 -0.04 3.15 2.93 1ac1B1 PHE 28 HB3 -0.38 0.10 -0.01 -0.04 3.06 2.73 1ac1B1 PHE 28 HD2 -0.93 -0.00 -0.06 -0.04 7.28 6.25 1ac1B1 PHE 28 HE2 -0.29 0.10 -0.02 -0.04 7.38 7.13 1ac1B1 PHE 28 HZ -0.04 0.00 -0.08 -0.04 7.32 7.16 1ac1B1 PHE 29 H 0.21 -0.04 -0.43 -0.55 8.34 7.52 1ac1B1 PHE 29 HA 0.13 0.23 0.59 -0.75 4.62 4.81 1ac1B1 PHE 29 HB2 0.01 -0.07 -0.13 -0.04 3.15 2.92 1ac1B1 PHE 29 HB3 0.05 0.03 -0.05 -0.04 3.06 3.05 1ac1B1 PHE 29 HD2 0.06 0.02 -0.09 -0.04 7.28 7.24 1ac1B1 PHE 29 HE2 0.06 0.03 -0.13 -0.04 7.38 7.30 1ac1B1 PHE 29 HZ 0.05 0.00 -0.07 -0.04 7.32 7.26 1ac1B1 CYS 30 H 0.19 0.17 -0.34 -0.55 8.50 7.97 1ac1B1 CYS 30 HA 0.13 0.21 0.63 -0.75 4.58 4.80 1ac1B1 CYS 30 HB2 0.06 0.05 0.00 -0.04 2.97 3.04 1ac1B1 CYS 30 HB3 0.10 0.09 0.20 -0.04 2.97 3.32 1ac1B1 PRO 31 HA 0.13 0.11 0.40 -0.51 4.44 4.56 1ac1B1 PRO 31 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 1ac1B1 PRO 31 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 1ac1B1 PRO 31 HG2 0.06 0.06 0.13 -0.04 2.03 2.24 1ac1B1 PRO 31 HG3 0.10 0.14 0.12 -0.04 2.03 2.34 1ac1B1 PRO 31 HD2 0.06 0.05 0.25 -0.04 3.68 4.00 1ac1B1 PRO 31 HD3 0.12 0.40 0.46 -0.04 3.65 4.59 1ac1B1 LEU 32 H -0.04 0.22 0.00 -0.55 8.37 8.01 1ac1B1 LEU 32 HA -0.14 0.09 0.47 -0.75 4.35 4.02 1ac1B1 LEU 32 HB2 -0.13 0.06 0.13 -0.04 1.64 1.65 1ac1B1 LEU 32 HB3 -0.23 0.05 0.09 -0.04 1.64 1.51 1ac1B1 LEU 32 HG -0.98 -0.05 -0.06 -0.04 1.64 0.51 1ac1B1 LEU 32 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 1ac1B1 LEU 32 HD23 -0.20 0.04 -0.00 -0.04 0.89 0.68 1ac1B1 CYS 33 H -0.05 0.12 -0.44 -0.55 8.50 7.58 1ac1B1 CYS 33 HA -0.12 0.04 0.41 -0.75 4.58 4.15 1ac1B1 CYS 33 HB2 0.27 0.35 0.14 -0.04 2.97 3.68 1ac1B1 CYS 33 HB3 0.34 -0.03 0.04 -0.04 2.97 3.28 1ac1B1 TYR 34 H -0.04 0.43 -0.18 -0.55 8.29 7.95 1ac1B1 TYR 34 HA -1.58 -0.01 0.40 -0.75 4.56 2.62 1ac1B1 TYR 34 HB2 -0.32 0.08 0.10 -0.04 3.06 2.88 1ac1B1 TYR 34 HB3 -0.22 0.20 0.18 -0.04 2.98 3.09 1ac1B1 TYR 34 HD2 -0.27 -0.04 0.06 -0.04 7.15 6.85 1ac1B1 TYR 34 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 1ac1B1 GLN 35 H -0.11 0.45 -0.17 -0.55 8.47 8.09 1ac1B1 GLN 35 HA -0.19 -0.00 0.35 -0.75 4.36 3.77 1ac1B1 GLN 35 HB2 -0.11 0.05 0.11 -0.04 2.15 2.16 1ac1B1 GLN 35 HB3 -0.02 0.13 0.19 -0.04 2.02 2.28 1ac1B1 GLN 35 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 1ac1B1 GLN 35 HG3 0.03 -0.07 -0.15 -0.04 2.39 2.16 1ac1B1 GLN 35 HE21 -0.07 0.03 -0.01 -0.04 6.97 6.87 1ac1B1 GLN 35 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1ac1B1 PHE 36 H 0.12 0.70 -0.06 -0.55 8.34 8.55 1ac1B1 PHE 36 HA -0.09 -0.02 0.40 -0.75 4.62 4.16 1ac1B1 PHE 36 HB2 -0.06 0.13 0.21 -0.04 3.15 3.38 1ac1B1 PHE 36 HB3 -0.08 -0.09 -0.04 -0.04 3.06 2.80 1ac1B1 PHE 36 HD2 -0.04 -0.05 -0.04 -0.04 7.28 7.10 1ac1B1 PHE 36 HE2 0.02 0.02 -0.07 -0.04 7.38 7.30 1ac1B1 PHE 36 HZ 0.12 0.03 -0.07 -0.04 7.32 7.36 1ac1B1 GLU 37 H -0.02 0.53 -0.29 -0.55 8.60 8.27 1ac1B1 GLU 37 HA -0.01 -0.05 0.49 -0.75 4.29 3.97 1ac1B1 GLU 37 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1ac1B1 GLU 37 HB3 -0.17 0.07 0.18 -0.04 1.99 2.03 1ac1B1 GLU 37 HG2 0.26 -0.04 -0.11 -0.04 2.34 2.42 1ac1B1 GLU 37 HG3 0.10 0.04 -0.25 -0.04 2.34 2.19 1ac1B1 GLU 38 H -0.08 0.56 0.13 -0.55 8.60 8.67 1ac1B1 GLU 38 HA -0.13 0.15 0.60 -0.75 4.29 4.16 1ac1B1 GLU 38 HB2 0.12 -0.07 0.07 -0.04 2.09 2.17 1ac1B1 GLU 38 HB3 -0.06 0.04 0.09 -0.04 1.99 2.01 1ac1B1 GLU 38 HG2 -0.07 0.05 -0.30 -0.04 2.34 1.98 1ac1B1 GLU 38 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1ac1B1 VAL 39 H -0.19 0.31 0.04 -0.55 8.24 7.85 1ac1B1 VAL 39 HA -0.18 0.20 0.88 -0.75 4.13 4.27 1ac1B1 VAL 39 HB -0.11 0.03 0.17 -0.04 2.12 2.18 1ac1B1 VAL 39 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.72 1ac1B1 VAL 39 HG23 -0.14 -0.01 -0.02 -0.04 0.95 0.73 1ac1B1 LEU 40 H -0.12 0.42 0.09 -0.55 8.37 8.22 1ac1B1 LEU 40 HA -0.03 0.11 0.50 -0.75 4.35 4.17 1ac1B1 LEU 40 HB2 -0.08 0.01 0.14 -0.04 1.64 1.68 1ac1B1 LEU 40 HB3 -0.15 -0.03 -0.04 -0.04 1.64 1.38 1ac1B1 LEU 40 HG 0.04 0.01 -0.00 -0.04 1.64 1.65 1ac1B1 LEU 40 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 1ac1B1 LEU 40 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1ac1B1 HIS 41 H -0.24 0.24 -0.25 -0.55 8.41 7.62 1ac1B1 HIS 41 HA -0.02 0.12 0.35 -0.75 4.63 4.32 1ac1B1 HIS 41 HB2 -0.03 0.23 0.00 -0.04 3.26 3.42 1ac1B1 HIS 41 HB3 -0.02 -0.18 0.19 -0.04 3.20 3.15 1ac1B1 HIS 41 HD2 0.01 -0.07 0.05 -0.04 6.97 6.92 1ac1B1 HIS 41 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 1ac1B1 ILE 42 H -0.14 0.44 -0.03 -0.55 8.25 7.98 1ac1B1 ILE 42 HA -0.22 0.13 0.27 -0.75 4.18 3.60 1ac1B1 ILE 42 HB -0.33 -0.06 0.04 -0.04 1.89 1.50 1ac1B1 ILE 42 HG12 -0.50 -0.01 0.00 -0.04 1.49 0.95 1ac1B1 ILE 42 HG13 -1.61 -0.03 -0.01 -0.04 1.21 -0.47 1ac1B1 ILE 42 HG23 -0.56 0.01 -0.22 -0.04 0.93 0.12 1ac1B1 ILE 42 HD13 -0.68 0.02 -0.05 -0.04 0.88 0.14 1ac1B1 SER 43 H -0.04 0.11 -0.18 -0.55 8.46 7.80 1ac1B1 SER 43 HA 0.00 0.08 0.28 -0.75 4.49 4.10 1ac1B1 SER 43 HB2 0.02 -0.02 0.01 -0.04 3.95 3.93 1ac1B1 SER 43 HB3 0.02 0.05 -0.07 -0.04 3.93 3.89 1ac1B1 ASP 44 H 0.04 0.10 -0.24 -0.55 8.40 7.74 1ac1B1 ASP 44 HA 0.01 0.02 0.36 -0.75 4.63 4.27 1ac1B1 ASP 44 HB2 0.03 0.17 0.14 -0.04 2.71 3.00 1ac1B1 ASP 44 HB3 -0.02 0.02 0.04 -0.04 2.70 2.71 1ac1B1 ASN 45 H -0.00 0.53 -0.15 -0.55 8.53 8.36 1ac1B1 ASN 45 HA -0.01 0.01 0.29 -0.75 4.76 4.29 1ac1B1 ASN 45 HB2 -0.05 0.10 0.09 -0.04 2.88 2.99 1ac1B1 ASN 45 HB3 -0.03 -0.03 -0.06 -0.04 2.79 2.63 1ac1B1 ASN 45 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 1ac1B1 ASN 45 HD22 0.02 0.47 0.13 -0.04 7.74 8.32 1ac1B1 VAL 46 H -0.01 0.46 -0.22 -0.55 8.24 7.92 1ac1B1 VAL 46 HA 0.01 0.02 0.40 -0.75 4.13 3.81 1ac1B1 VAL 46 HB 0.02 0.06 0.12 -0.04 2.12 2.28 1ac1B1 VAL 46 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1ac1B1 VAL 46 HG23 0.10 0.05 -0.08 -0.04 0.95 0.98 1ac1B1 LYS 47 H 0.00 0.58 -0.06 -0.55 8.42 8.39 1ac1B1 LYS 47 HA 0.00 0.00 0.37 -0.75 4.32 3.95 1ac1B1 LYS 48 H -0.00 0.52 -0.14 -0.55 8.42 8.24 1ac1B1 LYS 48 HA -0.01 -0.01 0.30 -0.75 4.32 3.85 1ac1B1 LYS 48 HB2 -0.01 0.12 0.08 -0.04 1.87 2.01 1ac1B1 LYS 48 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 1ac1B1 LYS 48 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 1ac1B1 LYS 48 HG3 -0.01 0.05 0.03 -0.04 1.46 1.50 1ac1B1 LYS 48 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.49 1ac1B1 LYS 48 HD3 -0.02 -0.01 -0.16 -0.04 1.68 1.45 1ac1B1 LYS 48 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1ac1B1 LYS 48 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1ac1B1 LYS 49 H -0.01 0.37 -0.62 -0.55 8.42 7.61 1ac1B1 LYS 49 HA -0.01 0.16 0.96 -0.75 4.32 4.68 1ac1B1 LYS 49 HB2 -0.01 0.06 -0.00 -0.04 1.87 1.88 1ac1B1 LYS 49 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 1ac1B1 LYS 49 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 1ac1B1 LYS 49 HG3 -0.01 -0.01 -0.27 -0.04 1.46 1.14 1ac1B1 LYS 49 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.52 1ac1B1 LYS 49 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1ac1B1 LYS 49 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1ac1B1 LYS 49 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1ac1B1 LEU 50 H -0.01 0.42 0.01 -0.55 8.37 8.25 1ac1B1 LEU 50 HA -0.02 0.05 0.61 -0.75 4.35 4.25 1ac1B1 LEU 50 HB2 -0.01 0.08 0.21 -0.04 1.64 1.88 1ac1B1 LEU 50 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 1ac1B1 LEU 50 HG -0.01 0.23 -0.11 -0.04 1.64 1.71 1ac1B1 LEU 50 HD13 -0.00 -0.06 -0.19 -0.04 0.93 0.64 1ac1B1 LEU 50 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.69 1ac1B1 PRO 51 HA -0.01 0.06 0.38 -0.51 4.44 4.36 1ac1B1 PRO 51 HB2 -0.01 0.06 -0.09 -0.04 2.28 2.20 1ac1B1 PRO 51 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1ac1B1 PRO 51 HG2 -0.03 0.05 0.02 -0.04 2.03 2.04 1ac1B1 PRO 51 HG3 -0.02 0.06 0.06 -0.04 2.03 2.10 1ac1B1 PRO 51 HD2 -0.02 0.04 0.12 -0.04 3.68 3.78 1ac1B1 PRO 51 HD3 -0.02 0.21 0.27 -0.04 3.65 4.07 1ac1B1 GLU 52 H -0.01 0.09 0.12 -0.55 8.60 8.25 1ac1B1 GLU 52 HA -0.00 0.06 0.50 -0.75 4.29 4.10 1ac1B1 GLY 53 H -0.00 0.12 0.17 -0.55 8.43 8.18 1ac1B1 GLY 53 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 1ac1B1 GLY 53 HA3 -0.00 0.09 0.47 -0.51 4.01 4.05 1ac1B1 VAL 54 H -0.01 0.27 -0.11 -0.55 8.24 7.85 1ac1B1 VAL 54 HA -0.01 0.13 0.92 -0.75 4.13 4.42 1ac1B1 VAL 54 HB -0.01 0.07 -0.02 -0.04 2.12 2.12 1ac1B1 VAL 54 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1ac1B1 VAL 54 HG23 -0.01 0.02 -0.38 -0.04 0.95 0.54 1ac1B1 LYS 55 H -0.01 0.17 0.13 -0.55 8.42 8.16 1ac1B1 LYS 55 HA -0.00 0.18 0.93 -0.75 4.32 4.68 1ac1B1 MET 56 H 0.00 0.17 0.17 -0.55 8.47 8.26 1ac1B1 MET 56 HA -0.01 0.20 0.92 -0.75 4.52 4.88 1ac1B1 MET 56 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 1ac1B1 MET 56 HB3 0.01 -0.01 -0.10 -0.04 2.03 1.89 1ac1B1 MET 56 HG2 0.01 0.04 -0.10 -0.04 2.63 2.53 1ac1B1 MET 56 HG3 0.00 0.05 -0.12 -0.04 2.56 2.45 1ac1B1 MET 56 HE3 0.03 -0.02 -0.10 -0.04 2.10 1.97 1ac1B1 THR 57 H -0.06 0.86 0.41 -0.55 8.28 8.94 1ac1B1 THR 57 HA -0.05 0.12 0.90 -0.75 4.39 4.61 1ac1B1 THR 57 HB -0.26 0.02 0.16 -0.04 4.32 4.20 1ac1B1 THR 57 HG23 -0.52 -0.00 -0.11 -0.04 1.22 0.54 1ac1B1 LYS 58 H 0.08 0.22 0.15 -0.55 8.42 8.31 1ac1B1 LYS 58 HA -0.03 0.31 1.08 -0.75 4.32 4.94 1ac1B1 LYS 58 HB2 0.10 -0.01 -0.13 -0.04 1.87 1.79 1ac1B1 LYS 58 HB3 0.43 -0.04 0.07 -0.04 1.79 2.22 1ac1B1 LYS 58 HG2 0.13 0.03 -0.26 -0.04 1.46 1.32 1ac1B1 LYS 58 HG3 0.00 0.02 -0.11 -0.04 1.46 1.32 1ac1B1 LYS 58 HD2 -0.11 -0.03 -0.12 -0.04 1.69 1.39 1ac1B1 LYS 58 HD3 -0.95 -0.05 -0.16 -0.04 1.68 0.48 1ac1B1 LYS 58 HE2 -0.07 0.01 -0.12 -0.04 2.99 2.77 1ac1B1 LYS 58 HE3 0.04 0.03 -0.12 -0.04 2.99 2.90 1ac1B1 TYR 59 H -0.02 0.82 0.40 -0.55 8.29 8.94 1ac1B1 TYR 59 HA 0.42 0.14 0.96 -0.75 4.56 5.33 1ac1B1 TYR 59 HB2 -0.45 0.02 0.04 -0.04 3.06 2.63 1ac1B1 TYR 59 HB3 0.14 0.07 0.06 -0.04 2.98 3.21 1ac1B1 TYR 59 HD2 0.08 0.11 -0.09 -0.04 7.15 7.21 1ac1B1 TYR 59 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 1ac1B1 HIS 60 H 0.33 0.16 0.19 -0.55 8.41 8.54 1ac1B1 HIS 60 HA -0.76 0.23 0.79 -0.75 4.63 4.14 1ac1B1 HIS 60 HB2 -0.70 -0.02 0.00 -0.04 3.26 2.51 1ac1B1 HIS 60 HB3 -0.07 0.01 0.10 -0.04 3.20 3.19 1ac1B1 HIS 60 HD2 -1.86 -0.00 -0.13 -0.04 6.97 4.93 1ac1B1 HIS 60 HE1 -0.01 0.13 0.10 -0.04 7.75 7.93 1ac1B1 VAL 61 H -1.00 0.31 0.33 -0.55 8.24 7.33 1ac1B1 VAL 61 HA -0.16 0.26 0.98 -0.75 4.13 4.46 1ac1B1 VAL 61 HB -1.00 -0.11 -0.02 -0.04 2.12 0.95 1ac1B1 VAL 61 HG13 -0.13 0.04 -0.20 -0.04 0.97 0.64 1ac1B1 VAL 61 HG23 -0.80 0.04 -0.21 -0.04 0.95 -0.06 1ac1B1 ASN 62 H -0.21 0.16 0.11 -0.55 8.53 8.04 1ac1B1 ASN 62 HA -0.03 0.21 0.49 -0.75 4.76 4.66 1ac1B1 ASN 62 HB2 0.01 0.02 0.04 -0.04 2.88 2.91 1ac1B1 ASN 62 HB3 0.01 0.01 -0.12 -0.04 2.79 2.65 1ac1B1 ASN 62 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 1ac1B1 ASN 62 HD22 0.02 0.03 -0.03 -0.04 7.74 7.71 1ac1B1 PHE 63 H -0.37 0.08 -0.02 -0.55 8.34 7.48 1ac1B1 PHE 63 HA -0.04 0.11 0.38 -0.75 4.62 4.32 1ac1B1 PHE 63 HB2 -0.04 0.04 0.16 -0.04 3.15 3.27 1ac1B1 PHE 63 HB3 -0.04 0.03 0.07 -0.04 3.06 3.08 1ac1B1 PHE 63 HD2 -0.05 -0.02 -0.14 -0.04 7.28 7.03 1ac1B1 PHE 63 HE2 -0.09 -0.03 -0.17 -0.04 7.38 7.05 1ac1B1 PHE 63 HZ -0.08 -0.01 -0.45 -0.04 7.32 6.75 1ac1B1 MET 64 H -0.16 0.24 -0.82 -0.55 8.47 7.18 1ac1B1 MET 64 HA -0.05 0.20 0.94 -0.75 4.52 4.86 1ac1B1 MET 64 HB2 -0.12 -0.06 -0.10 -0.04 2.15 1.83 1ac1B1 MET 64 HB3 -0.03 -0.01 -0.11 -0.04 2.03 1.84 1ac1B1 MET 64 HG2 0.08 0.12 -0.03 -0.04 2.63 2.77 1ac1B1 MET 64 HG3 0.09 -0.02 -0.36 -0.04 2.56 2.24 1ac1B1 MET 64 HE3 0.08 0.03 -0.07 -0.04 2.10 2.09 1ac1B1 GLY 65 H -0.34 0.19 0.12 -0.55 8.43 7.85 1ac1B1 GLY 65 HA2 -0.89 0.08 0.30 -0.51 4.01 3.00 1ac1B1 GLY 65 HA3 -1.74 0.08 0.41 -0.51 4.01 2.24 1ac1B1 GLY 66 H -0.15 0.11 -0.16 -0.55 8.43 7.68 1ac1B1 GLY 66 HA2 -0.04 0.11 0.27 -0.51 4.01 3.84 1ac1B1 GLY 66 HA3 -0.06 0.02 0.38 -0.51 4.01 3.84 1ac1B1 ASP 67 H 0.00 0.17 0.21 -0.55 8.40 8.23 1ac1B1 ASP 67 HA 0.03 0.10 0.41 -0.75 4.63 4.43 1ac1B1 ASP 67 HB2 0.03 0.02 0.15 -0.04 2.71 2.88 1ac1B1 ASP 67 HB3 0.05 0.00 0.06 -0.04 2.70 2.77 1ac1B1 LEU 68 H 0.05 0.29 -0.06 -0.55 8.37 8.11 1ac1B1 LEU 68 HA 0.13 -0.03 0.43 -0.75 4.35 4.13 1ac1B1 LEU 68 HB2 0.16 0.09 0.13 -0.04 1.64 1.97 1ac1B1 LEU 68 HB3 0.40 0.07 -0.08 -0.04 1.64 1.99 1ac1B1 LEU 68 HG 0.12 0.01 -0.09 -0.04 1.64 1.64 1ac1B1 LEU 68 HD13 0.22 0.00 -0.26 -0.04 0.93 0.85 1ac1B1 LEU 68 HD23 0.12 -0.05 -0.16 -0.04 0.89 0.77 1ac1B1 GLY 69 H 0.06 0.41 -0.57 -0.55 8.43 7.79 1ac1B1 GLY 69 HA2 0.36 -0.08 0.36 -0.51 4.01 4.14 1ac1B1 GLY 69 HA3 0.09 0.41 0.33 -0.51 4.01 4.32 1ac1B1 LYS 70 H 0.08 0.29 -0.32 -0.55 8.42 7.92 1ac1B1 LYS 70 HA 0.06 0.05 0.43 -0.75 4.32 4.10 1ac1B1 LYS 70 HB2 0.06 0.14 0.13 -0.04 1.87 2.17 1ac1B1 LYS 70 HB3 0.03 -0.02 0.03 -0.04 1.79 1.80 1ac1B1 LYS 70 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.41 1ac1B1 LYS 70 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 1ac1B1 LYS 70 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1ac1B1 LYS 70 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 1ac1B1 LYS 70 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1ac1B1 LYS 70 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1ac1B1 ASP 71 H 0.13 0.34 -0.17 -0.55 8.40 8.15 1ac1B1 ASP 71 HA 0.22 0.06 0.42 -0.75 4.63 4.58 1ac1B1 ASP 71 HB2 0.18 0.14 0.15 -0.04 2.71 3.14 1ac1B1 ASP 71 HB3 0.32 -0.06 0.06 -0.04 2.70 2.98 1ac1B1 LEU 72 H 0.14 0.57 -0.19 -0.55 8.37 8.34 1ac1B1 LEU 72 HA 0.08 0.00 0.42 -0.75 4.35 4.10 1ac1B1 LEU 72 HB2 0.12 0.20 0.10 -0.04 1.64 2.02 1ac1B1 LEU 72 HB3 -0.16 -0.09 0.00 -0.04 1.64 1.35 1ac1B1 LEU 72 HG 0.10 0.05 -0.06 -0.04 1.64 1.69 1ac1B1 LEU 72 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 1ac1B1 LEU 72 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.66 1ac1B1 THR 73 H 0.03 0.39 -0.38 -0.55 8.28 7.77 1ac1B1 THR 73 HA -0.03 -0.01 0.46 -0.75 4.39 4.05 1ac1B1 THR 73 HB 0.04 0.16 0.10 -0.04 4.32 4.58 1ac1B1 THR 73 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 1ac1B1 GLN 74 H -0.05 0.39 -0.21 -0.55 8.47 8.05 1ac1B1 GLN 74 HA -0.25 0.07 0.47 -0.75 4.36 3.90 1ac1B1 GLN 74 HB2 -0.37 0.04 0.11 -0.04 2.15 1.88 1ac1B1 GLN 74 HB3 -0.59 0.08 0.16 -0.04 2.02 1.63 1ac1B1 GLN 74 HG2 -2.01 -0.04 -0.09 -0.04 2.40 0.22 1ac1B1 GLN 74 HG3 -0.75 -0.03 0.06 -0.04 2.39 1.63 1ac1B1 GLN 74 HE21 -0.82 -0.05 0.00 -0.04 6.97 6.06 1ac1B1 GLN 74 HE22 -1.66 0.26 0.10 -0.04 7.69 6.36 1ac1B1 ALA 75 H 0.12 0.52 -0.10 -0.55 8.40 8.39 1ac1B1 ALA 75 HA 0.24 0.03 0.40 -0.75 4.34 4.25 1ac1B1 ALA 75 HB3 0.40 0.02 0.06 -0.04 1.41 1.84 1ac1B1 TRP 76 H 0.29 0.49 -0.35 -0.55 7.97 7.85 1ac1B1 TRP 76 HA 0.24 0.00 0.43 -0.75 4.62 4.54 1ac1B1 TRP 76 HB2 0.11 0.05 0.10 -0.04 3.23 3.45 1ac1B1 TRP 76 HB3 0.05 0.15 0.12 -0.04 3.23 3.51 1ac1B1 TRP 76 HD1 0.19 -0.04 0.01 -0.04 7.22 7.34 1ac1B1 TRP 76 HE1 0.33 0.58 -0.01 -0.04 10.20 11.05 1ac1B1 TRP 76 HE3 0.43 0.01 -0.05 -0.04 7.59 7.93 1ac1B1 TRP 76 HZ2 0.11 0.04 -0.07 -0.04 7.44 7.47 1ac1B1 TRP 76 HZ3 0.28 -0.00 -0.06 -0.04 7.13 7.30 1ac1B1 TRP 76 HH2 0.08 -0.01 -0.07 -0.04 7.19 7.15 1ac1B1 ALA 77 H 0.07 0.39 -0.29 -0.55 8.40 8.03 1ac1B1 ALA 77 HA -0.14 0.03 0.43 -0.75 4.34 3.90 1ac1B1 ALA 77 HB3 -0.15 0.07 0.12 -0.04 1.41 1.41 1ac1B1 VAL 78 H -0.08 0.48 -0.22 -0.55 8.24 7.87 1ac1B1 VAL 78 HA -0.12 0.01 0.32 -0.75 4.13 3.59 1ac1B1 VAL 78 HB -0.09 0.15 0.13 -0.04 2.12 2.28 1ac1B1 VAL 78 HG13 -0.23 -0.03 -0.12 -0.04 0.97 0.54 1ac1B1 VAL 78 HG23 -0.22 0.05 -0.07 -0.04 0.95 0.67 1ac1B1 ALA 79 H 0.11 0.49 -0.28 -0.55 8.40 8.18 1ac1B1 ALA 79 HA 0.23 -0.02 0.31 -0.75 4.34 4.10 1ac1B1 ALA 79 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.35 1ac1B1 MET 80 H -0.36 0.57 -0.16 -0.55 8.47 7.98 1ac1B1 MET 80 HA -0.26 -0.03 0.52 -0.75 4.52 4.00 1ac1B1 MET 80 HB2 -0.24 0.11 0.21 -0.04 2.15 2.18 1ac1B1 MET 80 HB3 -0.16 -0.01 0.06 -0.04 2.03 1.88 1ac1B1 MET 80 HG2 -0.47 -0.08 0.07 -0.04 2.63 2.11 1ac1B1 MET 80 HG3 -1.05 0.13 0.07 -0.04 2.56 1.67 1ac1B1 MET 80 HE3 -0.06 -0.02 -0.05 -0.04 2.10 1.93 1ac1B1 ALA 81 H -0.12 0.65 -0.06 -0.55 8.40 8.32 1ac1B1 ALA 81 HA -0.06 0.03 0.33 -0.75 4.34 3.88 1ac1B1 ALA 81 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.34 1ac1B1 LEU 82 H -0.01 0.59 -0.12 -0.55 8.37 8.28 1ac1B1 LEU 82 HA 0.01 0.08 0.56 -0.75 4.35 4.25 1ac1B1 LEU 82 HB2 0.10 -0.03 0.03 -0.04 1.64 1.70 1ac1B1 LEU 82 HB3 0.07 -0.03 0.05 -0.04 1.64 1.69 1ac1B1 LEU 82 HG 0.03 0.09 0.03 -0.04 1.64 1.75 1ac1B1 LEU 82 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.94 1ac1B1 LEU 82 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1ac1B1 GLY 83 H -0.04 0.26 -0.56 -0.55 8.43 7.54 1ac1B1 GLY 83 HA2 -0.05 0.02 0.36 -0.51 4.01 3.83 1ac1B1 GLY 83 HA3 -0.02 0.07 0.47 -0.51 4.01 4.03 1ac1B1 VAL 84 H -0.01 0.40 -0.03 -0.55 8.24 8.05 1ac1B1 VAL 84 HA -0.00 0.27 0.84 -0.75 4.13 4.48 1ac1B1 VAL 84 HB -0.02 -0.07 0.13 -0.04 2.12 2.12 1ac1B1 VAL 84 HG13 0.05 0.05 -0.19 -0.04 0.97 0.84 1ac1B1 VAL 84 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.95 1ac1B1 GLU 85 H -0.08 0.26 -0.27 -0.55 8.60 7.96 1ac1B1 GLU 85 HA -0.04 0.00 0.23 -0.75 4.29 3.73 1ac1B1 GLU 85 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 1ac1B1 GLU 85 HB3 0.13 0.00 -0.05 -0.04 1.99 2.04 1ac1B1 GLU 85 HG2 -0.42 0.04 -0.03 -0.04 2.34 1.89 1ac1B1 GLU 85 HG3 -0.55 -0.06 -0.19 -0.04 2.34 1.49 1ac1B1 ASP 86 H 0.04 0.20 -0.16 -0.55 8.40 7.93 1ac1B1 ASP 86 HA 0.10 0.03 0.37 -0.75 4.63 4.38 1ac1B1 ASP 86 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 1ac1B1 ASP 86 HB3 0.05 -0.00 0.07 -0.04 2.70 2.78 1ac1B1 LYS 87 H 0.01 0.41 -0.49 -0.55 8.42 7.80 1ac1B1 LYS 87 HA 0.01 0.16 0.77 -0.75 4.32 4.51 1ac1B1 LYS 87 HB2 -0.03 0.06 0.14 -0.04 1.87 2.01 1ac1B1 LYS 87 HB3 -0.05 0.01 0.01 -0.04 1.79 1.71 1ac1B1 LYS 87 HG2 -0.01 0.07 0.03 -0.04 1.46 1.52 1ac1B1 LYS 87 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1ac1B1 LYS 87 HD2 0.01 -0.14 -0.22 -0.04 1.69 1.29 1ac1B1 LYS 87 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1ac1B1 LYS 87 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 1ac1B1 LYS 87 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1ac1B1 VAL 88 H -0.02 0.34 0.03 -0.55 8.24 8.05 1ac1B1 VAL 88 HA -0.11 0.26 0.91 -0.75 4.13 4.43 1ac1B1 VAL 88 HB -0.42 -0.08 -0.00 -0.04 2.12 1.58 1ac1B1 VAL 88 HG13 -0.66 0.02 -0.16 -0.04 0.97 0.13 1ac1B1 VAL 88 HG23 -0.10 0.04 -0.14 -0.04 0.95 0.71 1ac1B1 THR 89 H 0.17 0.49 0.03 -0.55 8.28 8.43 1ac1B1 THR 89 HA 0.39 0.00 0.32 -0.75 4.39 4.35 1ac1B1 THR 89 HB 0.22 0.01 0.06 -0.04 4.32 4.58 1ac1B1 THR 89 HG23 0.21 -0.02 -0.15 -0.04 1.22 1.22 1ac1B1 VAL 90 H 0.15 0.21 -0.13 -0.55 8.24 7.93 1ac1B1 VAL 90 HA 0.27 0.01 0.46 -0.75 4.13 4.12 1ac1B1 VAL 90 HB 0.10 0.12 0.06 -0.04 2.12 2.36 1ac1B1 VAL 90 HG13 0.12 -0.00 -0.10 -0.04 0.97 0.95 1ac1B1 VAL 90 HG23 0.16 0.00 -0.02 -0.04 0.95 1.06 1ac1B1 PRO 91 HA -0.02 0.02 0.39 -0.51 4.44 4.31 1ac1B1 PRO 91 HB2 -0.11 0.07 0.02 -0.04 2.28 2.22 1ac1B1 PRO 91 HB3 -0.06 0.02 0.06 -0.04 2.02 1.99 1ac1B1 PRO 91 HG2 -0.05 0.30 0.13 -0.04 2.03 2.37 1ac1B1 PRO 91 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1ac1B1 PRO 91 HD2 0.01 -0.03 -0.48 -0.04 3.68 3.14 1ac1B1 PRO 91 HD3 0.04 0.08 0.00 -0.04 3.65 3.73 1ac1B1 LEU 92 H -0.15 0.55 -0.37 -0.55 8.37 7.86 1ac1B1 LEU 92 HA -0.30 0.01 0.50 -0.75 4.35 3.81 1ac1B1 LEU 92 HB2 -0.90 0.17 0.12 -0.04 1.64 0.99 1ac1B1 LEU 92 HB3 -1.37 -0.10 -0.00 -0.04 1.64 0.12 1ac1B1 LEU 92 HG -0.30 0.17 0.01 -0.04 1.64 1.47 1ac1B1 LEU 92 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.47 1ac1B1 LEU 92 HD23 -0.20 -0.02 -0.03 -0.04 0.89 0.60 1ac1B1 PHE 93 H 0.01 0.47 -0.02 -0.55 8.34 8.24 1ac1B1 PHE 93 HA -0.08 0.07 0.49 -0.75 4.62 4.34 1ac1B1 PHE 93 HB2 -0.22 0.13 0.26 -0.04 3.15 3.28 1ac1B1 PHE 93 HB3 -1.24 -0.04 0.02 -0.04 3.06 1.77 1ac1B1 PHE 93 HD2 -0.04 0.07 -0.01 -0.04 7.28 7.25 1ac1B1 PHE 93 HE2 -0.04 0.06 -0.07 -0.04 7.38 7.29 1ac1B1 PHE 93 HZ 0.06 -0.08 -0.24 -0.04 7.32 7.02 1ac1B1 GLU 94 H -0.03 0.68 -0.05 -0.55 8.60 8.65 1ac1B1 GLU 94 HA 0.02 -0.03 0.46 -0.75 4.29 3.98 1ac1B1 GLU 94 HB2 0.01 0.12 0.10 -0.04 2.09 2.27 1ac1B1 GLU 94 HB3 0.04 -0.08 0.00 -0.04 1.99 1.91 1ac1B1 GLU 94 HG2 0.19 -0.04 0.02 -0.04 2.34 2.47 1ac1B1 GLU 94 HG3 0.08 0.16 0.02 -0.04 2.34 2.56 1ac1B1 GLY 95 H -0.08 0.62 -0.18 -0.55 8.43 8.25 1ac1B1 GLY 95 HA2 -0.04 -0.08 0.38 -0.51 4.01 3.76 1ac1B1 GLY 95 HA3 -0.08 0.12 0.28 -0.51 4.01 3.81 1ac1B1 VAL 96 H -0.12 0.47 -0.29 -0.55 8.24 7.74 1ac1B1 VAL 96 HA -0.11 0.10 0.57 -0.75 4.13 3.93 1ac1B1 VAL 96 HB -0.17 0.14 0.20 -0.04 2.12 2.24 1ac1B1 VAL 96 HG13 -0.55 -0.03 -0.19 -0.04 0.97 0.16 1ac1B1 VAL 96 HG23 -0.33 -0.01 -0.03 -0.04 0.95 0.53 1ac1B1 GLN 97 H -0.01 0.56 0.13 -0.55 8.47 8.61 1ac1B1 GLN 97 HA 0.08 0.17 0.69 -0.75 4.36 4.55 1ac1B1 GLN 97 HB2 0.18 0.02 0.12 -0.04 2.15 2.44 1ac1B1 GLN 97 HB3 0.22 -0.04 -0.00 -0.04 2.02 2.16 1ac1B1 GLN 97 HG2 0.15 -0.01 -0.05 -0.04 2.40 2.46 1ac1B1 GLN 97 HG3 0.10 0.09 0.07 -0.04 2.39 2.60 1ac1B1 GLN 97 HE21 0.34 0.02 -0.58 -0.04 6.97 6.72 1ac1B1 GLN 97 HE22 0.32 0.51 -0.21 -0.04 7.69 8.27 1ac1B1 LYS 98 H 0.09 0.17 0.17 -0.55 8.42 8.29 1ac1B1 LYS 98 HA 0.10 0.16 0.74 -0.75 4.32 4.57 1ac1B1 LYS 98 HB2 0.26 -0.04 0.08 -0.04 1.87 2.13 1ac1B1 LYS 98 HB3 0.11 -0.10 0.27 -0.04 1.79 2.03 1ac1B1 LYS 98 HG2 0.07 0.04 -0.19 -0.04 1.46 1.34 1ac1B1 LYS 98 HG3 0.08 0.01 -0.01 -0.04 1.46 1.50 1ac1B1 LYS 98 HD2 0.14 -0.01 -0.01 -0.04 1.69 1.76 1ac1B1 LYS 98 HD3 0.12 -0.05 0.00 -0.04 1.68 1.71 1ac1B1 LYS 98 HE2 0.05 0.02 -0.05 -0.04 2.99 2.96 1ac1B1 LYS 98 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1ac1B1 THR 99 H 0.04 0.30 0.12 -0.55 8.28 8.19 1ac1B1 THR 99 HA 0.03 0.10 0.46 -0.75 4.39 4.22 1ac1B1 THR 99 HB 0.01 0.01 0.00 -0.04 4.32 4.30 1ac1B1 THR 99 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1ac1B1 GLN 100 H 0.02 0.13 -0.49 -0.55 8.47 7.58 1ac1B1 GLN 100 HA 0.01 0.27 0.26 -0.75 4.36 4.14 1ac1B1 GLN 100 HB2 0.03 0.08 -0.26 -0.04 2.15 1.95 1ac1B1 GLN 100 HB3 0.03 -0.09 0.12 -0.04 2.02 2.04 1ac1B1 GLN 100 HG2 0.05 0.16 -0.02 -0.04 2.40 2.55 1ac1B1 GLN 100 HG3 0.04 -0.05 -0.66 -0.04 2.39 1.68 1ac1B1 GLN 100 HE21 0.05 -0.16 0.04 -0.04 6.97 6.86 1ac1B1 GLN 100 HE22 0.06 0.52 0.11 -0.04 7.69 8.34 1ac1B1 THR 101 H -0.01 0.11 -0.07 -0.55 8.28 7.76 1ac1B1 THR 101 HA -0.01 0.17 0.64 -0.75 4.39 4.44 1ac1B1 THR 101 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1ac1B1 THR 101 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.12 1ac1B1 ILE 102 H -0.03 0.49 -0.21 -0.55 8.25 7.95 1ac1B1 ILE 102 HA -0.03 0.02 0.82 -0.75 4.18 4.24 1ac1B1 ILE 102 HB -0.09 0.08 -0.22 -0.04 1.89 1.61 1ac1B1 ILE 102 HG12 -0.06 0.03 -0.30 -0.04 1.49 1.12 1ac1B1 ILE 102 HG13 -0.07 -0.06 -0.29 -0.04 1.21 0.75 1ac1B1 ILE 102 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.58 1ac1B1 ILE 102 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.63 1ac1B1 ARG 103 H -0.00 0.05 0.09 -0.55 8.46 8.05 1ac1B1 ARG 103 HA 0.06 0.26 0.87 -0.75 4.34 4.77 1ac1B1 ARG 103 HB2 0.02 -0.05 -0.04 -0.04 1.90 1.78 1ac1B1 ARG 103 HB3 0.03 0.00 0.08 -0.04 1.80 1.88 1ac1B1 ARG 103 HG2 0.01 -0.04 -0.44 -0.04 1.67 1.16 1ac1B1 ARG 103 HG3 0.02 0.01 -0.09 -0.04 1.67 1.57 1ac1B1 ARG 103 HD2 0.04 0.13 -0.26 -0.04 3.22 3.10 1ac1B1 ARG 103 HD3 0.02 0.30 -0.21 -0.04 3.22 3.29 1ac1B1 SER 104 H 0.01 0.11 0.18 -0.55 8.46 8.21 1ac1B1 SER 104 HA 0.05 0.18 0.53 -0.75 4.49 4.49 1ac1B1 SER 104 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1ac1B1 SER 104 HB3 0.02 0.21 -0.20 -0.04 3.93 3.92 1ac1B1 ALA 105 H 0.02 0.23 0.14 -0.55 8.40 8.25 1ac1B1 ALA 105 HA 0.01 0.08 0.31 -0.75 4.34 3.99 1ac1B1 ALA 105 HB3 -0.05 0.04 0.11 -0.04 1.41 1.48 1ac1B1 SER 106 H -0.06 0.10 -0.18 -0.55 8.46 7.77 1ac1B1 SER 106 HA -0.14 0.08 0.35 -0.75 4.49 4.02 1ac1B1 SER 106 HB2 -0.05 0.04 -0.01 -0.04 3.95 3.89 1ac1B1 SER 106 HB3 -0.07 0.06 0.05 -0.04 3.93 3.93 1ac1B1 ASP 107 H -0.05 0.21 -0.21 -0.55 8.40 7.80 1ac1B1 ASP 107 HA -0.06 0.09 0.44 -0.75 4.63 4.35 1ac1B1 ASP 107 HB2 -0.03 -0.04 0.19 -0.04 2.71 2.79 1ac1B1 ASP 107 HB3 -0.04 0.20 0.16 -0.04 2.70 2.98 1ac1B1 ILE 108 H -0.06 0.33 -0.27 -0.55 8.25 7.70 1ac1B1 ILE 108 HA -0.01 0.07 0.42 -0.75 4.18 3.91 1ac1B1 ILE 108 HB -0.01 0.13 0.12 -0.04 1.89 2.09 1ac1B1 ILE 108 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.38 1ac1B1 ILE 108 HG13 -0.00 0.03 -0.02 -0.04 1.21 1.18 1ac1B1 ILE 108 HG23 0.22 -0.01 -0.09 -0.04 0.93 1.01 1ac1B1 ILE 108 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 1ac1B1 ARG 109 H -0.19 0.31 -0.12 -0.55 8.46 7.91 1ac1B1 ARG 109 HA -1.02 0.00 0.31 -0.75 4.34 2.88 1ac1B1 ARG 109 HB2 -0.34 -0.00 0.11 -0.04 1.90 1.63 1ac1B1 ARG 109 HB3 -0.24 0.19 0.15 -0.04 1.80 1.87 1ac1B1 ARG 109 HG2 -0.28 -0.01 -0.15 -0.04 1.67 1.20 1ac1B1 ARG 109 HG3 -0.70 -0.04 0.02 -0.04 1.67 0.90 1ac1B1 ARG 109 HD2 -0.13 0.00 -0.01 -0.04 3.22 3.04 1ac1B1 ARG 109 HD3 -0.14 0.03 0.00 -0.04 3.22 3.07 1ac1B1 ASP 110 H -0.13 0.31 -0.30 -0.55 8.40 7.73 1ac1B1 ASP 110 HA -0.09 -0.03 0.31 -0.75 4.63 4.07 1ac1B1 ASP 110 HB2 -0.06 0.20 0.10 -0.04 2.71 2.90 1ac1B1 ASP 110 HB3 -0.05 0.00 0.00 -0.04 2.70 2.61 1ac1B1 VAL 111 H -0.04 0.38 -0.34 -0.55 8.24 7.69 1ac1B1 VAL 111 HA -0.06 0.03 0.36 -0.75 4.13 3.71 1ac1B1 VAL 111 HB 0.01 0.14 0.15 -0.04 2.12 2.37 1ac1B1 VAL 111 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.57 1ac1B1 VAL 111 HG23 -0.07 0.04 0.02 -0.04 0.95 0.89 1ac1B1 PHE 112 H 0.23 0.35 -0.11 -0.55 8.34 8.25 1ac1B1 PHE 112 HA -0.04 0.03 0.30 -0.75 4.62 4.16 1ac1B1 PHE 112 HB2 -0.44 0.12 0.14 -0.04 3.15 2.93 1ac1B1 PHE 112 HB3 -0.03 -0.05 -0.05 -0.04 3.06 2.88 1ac1B1 PHE 112 HD2 0.02 0.12 -0.04 -0.04 7.28 7.33 1ac1B1 PHE 112 HE2 0.12 -0.04 -0.14 -0.04 7.38 7.29 1ac1B1 PHE 112 HZ 0.20 0.11 -0.07 -0.04 7.32 7.51 1ac1B1 ILE 113 H -0.04 0.49 -0.08 -0.55 8.25 8.07 1ac1B1 ILE 113 HA 0.01 0.33 0.43 -0.75 4.18 4.20 1ac1B1 ILE 113 HB -0.05 0.07 0.12 -0.04 1.89 1.99 1ac1B1 ILE 113 HG12 -0.03 -0.04 -0.02 -0.04 1.49 1.36 1ac1B1 ILE 113 HG13 -0.13 0.08 -0.01 -0.04 1.21 1.11 1ac1B1 ILE 113 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1ac1B1 ILE 113 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.69 1ac1B1 ASN 114 H -0.03 0.61 -0.17 -0.55 8.53 8.39 1ac1B1 ASN 114 HA -0.02 -0.00 0.40 -0.75 4.76 4.39 1ac1B1 ASN 114 HB2 -0.04 0.17 0.16 -0.04 2.88 3.13 1ac1B1 ASN 114 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.71 1ac1B1 ASN 114 HD21 -0.03 -0.10 0.00 -0.04 7.03 6.86 1ac1B1 ASN 114 HD22 -0.04 0.32 0.13 -0.04 7.74 8.11 1ac1B1 ALA 115 H -0.03 0.33 -0.44 -0.55 8.40 7.72 1ac1B1 ALA 115 HA -0.03 0.10 0.67 -0.75 4.34 4.33 1ac1B1 ALA 115 HB3 -0.07 -0.01 0.06 -0.04 1.41 1.35 1ac1B1 GLY 116 H 0.01 0.45 -0.28 -0.55 8.43 8.06 1ac1B1 GLY 116 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 1ac1B1 GLY 116 HA3 0.01 0.16 0.85 -0.51 4.01 4.52 1ac1B1 ILE 117 H 0.06 0.40 0.01 -0.55 8.25 8.17 1ac1B1 ILE 117 HA 0.07 0.10 0.69 -0.75 4.18 4.29 1ac1B1 ILE 117 HB 0.19 0.03 -0.14 -0.04 1.89 1.94 1ac1B1 ILE 117 HG12 0.28 -0.05 -0.08 -0.04 1.49 1.60 1ac1B1 ILE 117 HG13 0.12 0.03 -0.05 -0.04 1.21 1.27 1ac1B1 ILE 117 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 1ac1B1 ILE 117 HD13 0.08 0.01 -0.22 -0.04 0.88 0.71 1ac1B1 LYS 118 H 0.06 0.14 0.14 -0.55 8.42 8.21 1ac1B1 LYS 118 HA 0.03 0.16 0.54 -0.75 4.32 4.29 1ac1B1 GLY 119 H 0.02 0.23 0.18 -0.55 8.43 8.31 1ac1B1 GLY 119 HA2 0.03 0.10 0.37 -0.51 4.01 4.00 1ac1B1 GLY 119 HA3 0.01 0.11 0.34 -0.51 4.01 3.95 1ac1B1 GLU 120 H 0.03 0.11 -0.15 -0.55 8.60 8.04 1ac1B1 GLU 120 HA 0.03 0.09 0.35 -0.75 4.29 4.01 1ac1B1 GLU 120 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1ac1B1 GLU 120 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 1ac1B1 GLU 120 HG2 0.01 0.08 0.02 -0.04 2.34 2.40 1ac1B1 GLU 120 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1ac1B1 GLU 121 H 0.05 0.08 -0.33 -0.55 8.60 7.85 1ac1B1 GLU 121 HA 0.04 0.08 0.42 -0.75 4.29 4.07 1ac1B1 GLU 121 HB2 0.04 -0.03 0.09 -0.04 2.09 2.16 1ac1B1 GLU 121 HB3 0.07 0.12 0.12 -0.04 1.99 2.26 1ac1B1 GLU 121 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 1ac1B1 GLU 121 HG3 0.06 0.01 -0.18 -0.04 2.34 2.19 1ac1B1 TYR 122 H 0.16 0.52 -0.15 -0.55 8.29 8.27 1ac1B1 TYR 122 HA -0.03 0.04 0.38 -0.75 4.56 4.20 1ac1B1 TYR 122 HB2 -0.03 0.03 -0.02 -0.04 3.06 3.01 1ac1B1 TYR 122 HB3 -0.06 0.08 0.12 -0.04 2.98 3.09 1ac1B1 TYR 122 HD2 -0.36 0.03 -0.11 -0.04 7.15 6.66 1ac1B1 TYR 122 HE2 -1.22 0.01 -0.07 -0.04 6.85 5.53 1ac1B1 ASP 123 H 0.12 0.64 -0.08 -0.55 8.40 8.54 1ac1B1 ASP 123 HA -0.03 -0.00 0.38 -0.75 4.63 4.21 1ac1B1 ASP 123 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 1ac1B1 ASP 123 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 1ac1B1 ALA 124 H 0.02 0.49 -0.24 -0.55 8.40 8.13 1ac1B1 ALA 124 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1ac1B1 ALA 124 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 1ac1B1 ALA 125 H -0.03 0.57 -0.14 -0.55 8.40 8.26 1ac1B1 ALA 125 HA -0.04 -0.03 0.45 -0.75 4.34 3.96 1ac1B1 ALA 125 HB3 -0.09 0.02 0.12 -0.04 1.41 1.41 1ac1B1 TRP 126 H -0.06 0.66 -0.10 -0.55 7.97 7.92 1ac1B1 TRP 126 HA -0.29 -0.03 0.31 -0.75 4.62 3.85 1ac1B1 TRP 126 HB2 -0.66 0.01 0.08 -0.04 3.23 2.62 1ac1B1 TRP 126 HB3 -0.24 0.15 0.13 -0.04 3.23 3.23 1ac1B1 TRP 126 HD1 -0.08 0.05 -0.22 -0.04 7.22 6.93 1ac1B1 TRP 126 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.05 1ac1B1 TRP 126 HE3 -0.53 0.02 -0.06 -0.04 7.59 6.98 1ac1B1 TRP 126 HZ2 -0.01 -0.03 0.00 -0.04 7.44 7.36 1ac1B1 TRP 126 HZ3 -0.01 -0.05 -0.07 -0.04 7.13 6.96 1ac1B1 TRP 126 HH2 0.01 0.00 0.07 -0.04 7.19 7.23 1ac1B1 ASN 127 H 0.09 0.35 -0.34 -0.55 8.53 8.08 1ac1B1 ASN 127 HA -0.03 0.12 0.73 -0.75 4.76 4.83 1ac1B1 ASN 127 HB2 0.06 0.08 0.07 -0.04 2.88 3.06 1ac1B1 ASN 127 HB3 0.05 -0.06 0.16 -0.04 2.79 2.90 1ac1B1 ASN 127 HD21 0.15 -0.09 -0.01 -0.04 7.03 7.04 1ac1B1 ASN 127 HD22 0.11 0.20 0.04 -0.04 7.74 8.05 1ac1B1 SER 128 H -0.06 0.49 -0.34 -0.55 8.46 8.01 1ac1B1 SER 128 HA 0.02 0.09 0.52 -0.75 4.49 4.37 1ac1B1 SER 128 HB2 0.01 -0.14 0.17 -0.04 3.95 3.95 1ac1B1 SER 128 HB3 -0.02 0.23 0.22 -0.04 3.93 4.32 1ac1B1 PHE 129 H 0.15 0.18 0.21 -0.55 8.34 8.34 1ac1B1 PHE 129 HA -0.06 0.12 0.44 -0.75 4.62 4.37 1ac1B1 PHE 129 HB2 -0.03 0.07 0.15 -0.04 3.15 3.29 1ac1B1 PHE 129 HB3 -0.03 -0.02 0.16 -0.04 3.06 3.13 1ac1B1 PHE 129 HD2 -0.03 0.00 -0.02 -0.04 7.28 7.20 1ac1B1 PHE 129 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.32 1ac1B1 PHE 129 HZ -0.02 0.03 -0.01 -0.04 7.32 7.27 1ac1B1 VAL 130 H 0.01 0.09 -0.09 -0.55 8.24 7.70 1ac1B1 VAL 130 HA -0.26 0.10 0.36 -0.75 4.13 3.58 1ac1B1 VAL 130 HB -0.07 0.00 0.05 -0.04 2.12 2.07 1ac1B1 VAL 130 HG13 -0.08 0.03 -0.04 -0.04 0.97 0.83 1ac1B1 VAL 130 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1ac1B1 VAL 131 H -0.14 0.15 -0.34 -0.55 8.24 7.35 1ac1B1 VAL 131 HA -0.19 0.03 0.41 -0.75 4.13 3.63 1ac1B1 VAL 131 HB -0.21 0.22 0.08 -0.04 2.12 2.17 1ac1B1 VAL 131 HG13 -0.38 -0.02 -0.10 -0.04 0.97 0.43 1ac1B1 VAL 131 HG23 -0.16 -0.03 -0.15 -0.04 0.95 0.56 1ac1B1 LYS 132 H -0.20 0.54 -0.07 -0.55 8.42 8.13 1ac1B1 LYS 132 HA -0.20 0.01 0.38 -0.75 4.32 3.75 1ac1B1 SER 133 H -0.39 0.51 -0.36 -0.55 8.46 7.67 1ac1B1 SER 133 HA -0.26 0.01 0.45 -0.75 4.49 3.94 1ac1B1 SER 133 HB2 -0.92 0.06 0.12 -0.04 3.95 3.17 1ac1B1 SER 133 HB3 -0.41 0.14 0.19 -0.04 3.93 3.82 1ac1B1 LEU 134 H -0.22 0.57 -0.00 -0.55 8.37 8.17 1ac1B1 LEU 134 HA -0.16 0.00 0.39 -0.75 4.35 3.83 1ac1B1 LEU 134 HB2 -0.17 0.09 0.25 -0.04 1.64 1.77 1ac1B1 LEU 134 HB3 -0.14 -0.07 0.05 -0.04 1.64 1.44 1ac1B1 LEU 134 HG -0.13 0.10 0.10 -0.04 1.64 1.66 1ac1B1 LEU 134 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.74 1ac1B1 LEU 134 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.80 1ac1B1 VAL 135 H -0.18 0.63 -0.20 -0.55 8.24 7.94 1ac1B1 VAL 135 HA -0.11 0.01 0.44 -0.75 4.13 3.71 1ac1B1 VAL 135 HB -0.16 0.15 0.14 -0.04 2.12 2.21 1ac1B1 VAL 135 HG13 -0.10 -0.02 -0.15 -0.04 0.97 0.66 1ac1B1 VAL 135 HG23 -0.21 0.03 -0.02 -0.04 0.95 0.71 1ac1B1 ALA 136 H -0.13 0.51 -0.16 -0.55 8.40 8.07 1ac1B1 ALA 136 HA -0.06 -0.02 0.43 -0.75 4.34 3.93 1ac1B1 ALA 136 HB3 -0.08 0.04 0.15 -0.04 1.41 1.48 1ac1B1 GLN 137 H -0.13 0.54 -0.16 -0.55 8.47 8.17 1ac1B1 GLN 137 HA -0.06 0.00 0.36 -0.75 4.36 3.91 1ac1B1 GLN 137 HB2 -0.13 0.15 0.16 -0.04 2.15 2.28 1ac1B1 GLN 137 HB3 -0.25 0.05 0.08 -0.04 2.02 1.86 1ac1B1 GLN 137 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1ac1B1 GLN 137 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 1ac1B1 GLN 137 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1ac1B1 GLN 137 HE22 0.12 -0.00 -0.03 -0.04 7.69 7.73 1ac1B1 GLN 138 H -0.26 0.57 -0.09 -0.55 8.47 8.15 1ac1B1 GLN 138 HA -0.52 -0.00 0.40 -0.75 4.36 3.48 1ac1B1 GLN 138 HB2 -0.11 0.10 0.20 -0.04 2.15 2.30 1ac1B1 GLN 138 HB3 -0.03 0.03 0.11 -0.04 2.02 2.10 1ac1B1 GLN 138 HG2 -1.03 -0.07 0.10 -0.04 2.40 1.35 1ac1B1 GLN 138 HG3 -0.42 0.30 0.16 -0.04 2.39 2.39 1ac1B1 GLN 138 HE21 0.14 0.07 0.04 -0.04 6.97 7.17 1ac1B1 GLN 138 HE22 -0.07 0.09 -0.17 -0.04 7.69 7.50 1ac1B1 GLU 139 H -0.05 0.49 -0.19 -0.55 8.60 8.30 1ac1B1 GLU 139 HA 0.03 -0.03 0.43 -0.75 4.29 3.97 1ac1B1 GLU 139 HB2 -0.02 0.13 0.16 -0.04 2.09 2.32 1ac1B1 GLU 139 HB3 0.00 -0.07 0.03 -0.04 1.99 1.92 1ac1B1 GLU 139 HG2 0.00 -0.12 0.03 -0.04 2.34 2.21 1ac1B1 GLU 139 HG3 -0.03 0.31 0.12 -0.04 2.34 2.70 1ac1B1 LYS 140 H -0.01 0.63 -0.07 -0.55 8.42 8.42 1ac1B1 LYS 140 HA 0.01 -0.00 0.44 -0.75 4.32 4.02 1ac1B1 LYS 140 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 1ac1B1 LYS 140 HB3 0.01 0.10 0.15 -0.04 1.79 2.02 1ac1B1 LYS 140 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 1ac1B1 LYS 140 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1ac1B1 LYS 140 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1ac1B1 LYS 140 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1ac1B1 LYS 140 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1ac1B1 LYS 140 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1ac1B1 ALA 141 H 0.09 0.64 -0.10 -0.55 8.40 8.48 1ac1B1 ALA 141 HA 0.14 0.02 0.28 -0.75 4.34 4.02 1ac1B1 ALA 141 HB3 0.41 0.03 0.06 -0.04 1.41 1.87 1ac1B1 ALA 142 H 0.17 0.42 -0.28 -0.55 8.40 8.16 1ac1B1 ALA 142 HA -0.38 0.02 0.38 -0.75 4.34 3.61 1ac1B1 ALA 142 HB3 -0.09 0.02 0.06 -0.04 1.41 1.35 1ac1B1 ALA 143 H 0.01 0.48 -0.10 -0.55 8.40 8.24 1ac1B1 ALA 143 HA -0.02 -0.03 0.41 -0.75 4.34 3.94 1ac1B1 ALA 143 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 1ac1B1 ASP 144 H -0.00 0.70 -0.11 -0.55 8.40 8.44 1ac1B1 ASP 144 HA -0.02 -0.01 0.32 -0.75 4.63 4.17 1ac1B1 ASP 144 HB2 0.00 0.12 0.06 -0.04 2.71 2.85 1ac1B1 ASP 144 HB3 -0.02 -0.02 -0.05 -0.04 2.70 2.57 1ac1B1 VAL 145 H -0.10 0.31 -0.33 -0.55 8.24 7.57 1ac1B1 VAL 145 HA -0.10 0.22 0.78 -0.75 4.13 4.27 1ac1B1 VAL 145 HB -0.47 -0.06 0.06 -0.04 2.12 1.60 1ac1B1 VAL 145 HG13 -0.45 -0.00 -0.07 -0.04 0.97 0.40 1ac1B1 VAL 145 HG23 -0.40 0.04 -0.03 -0.04 0.95 0.52 1ac1B1 GLN 146 H -0.06 0.42 -0.42 -0.55 8.47 7.86 1ac1B1 GLN 146 HA -0.05 0.01 0.31 -0.75 4.36 3.87 1ac1B1 GLN 146 HB2 -0.01 0.08 -0.10 -0.04 2.15 2.07 1ac1B1 GLN 146 HB3 -0.03 -0.09 0.13 -0.04 2.02 1.99 1ac1B1 GLN 146 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.33 1ac1B1 GLN 146 HG3 -0.03 0.16 -0.12 -0.04 2.39 2.36 1ac1B1 GLN 146 HE21 -0.00 -0.09 -0.01 -0.04 6.97 6.82 1ac1B1 GLN 146 HE22 -0.01 0.15 -0.07 -0.04 7.69 7.71 1ac1B1 LEU 147 H -0.10 0.38 -0.11 -0.55 8.37 7.99 1ac1B1 LEU 147 HA 0.03 0.03 0.33 -0.75 4.35 3.98 1ac1B1 LEU 147 HB2 -0.29 0.06 0.04 -0.04 1.64 1.40 1ac1B1 LEU 147 HB3 -0.05 -0.08 0.00 -0.04 1.64 1.47 1ac1B1 LEU 147 HG 0.12 -0.03 -0.31 -0.04 1.64 1.38 1ac1B1 LEU 147 HD13 0.14 0.01 -0.03 -0.04 0.93 1.02 1ac1B1 LEU 147 HD23 -0.44 -0.04 -0.17 -0.04 0.89 0.21 1ac1B1 ARG 148 H -0.01 0.11 0.22 -0.55 8.46 8.23 1ac1B1 ARG 148 HA -0.23 0.14 0.70 -0.75 4.34 4.20 1ac1B1 GLY 149 H 0.01 0.18 0.09 -0.55 8.43 8.16 1ac1B1 GLY 149 HA2 0.08 0.09 0.46 -0.51 4.01 4.13 1ac1B1 GLY 149 HA3 0.03 0.06 0.24 -0.51 4.01 3.83 1ac1B1 VAL 150 H 0.17 0.22 0.11 -0.55 8.24 8.19 1ac1B1 VAL 150 HA 0.14 0.22 0.48 -0.75 4.13 4.22 1ac1B1 VAL 150 HB 0.10 0.00 -0.04 -0.04 2.12 2.13 1ac1B1 VAL 150 HG13 0.14 0.01 -0.43 -0.04 0.97 0.65 1ac1B1 VAL 150 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 1ac1B1 PRO 151 HA 0.13 0.20 0.46 -0.51 4.44 4.72 1ac1B1 PRO 151 HB2 0.13 0.08 -0.03 -0.04 2.28 2.43 1ac1B1 PRO 151 HB3 -0.05 -0.06 0.10 -0.04 2.02 1.97 1ac1B1 PRO 151 HG2 -0.17 0.09 -0.00 -0.04 2.03 1.90 1ac1B1 PRO 151 HG3 -0.97 0.00 -0.07 -0.04 2.03 0.95 1ac1B1 PRO 151 HD2 -0.13 0.17 0.39 -0.04 3.68 4.06 1ac1B1 PRO 151 HD3 -0.17 -0.12 0.11 -0.04 3.65 3.42 1ac1B1 ALA 152 H 0.25 0.44 0.34 -0.55 8.40 8.88 1ac1B1 ALA 152 HA 0.09 0.15 0.65 -0.75 4.34 4.47 1ac1B1 ALA 152 HB3 0.16 0.05 0.01 -0.04 1.41 1.58 1ac1B1 MET 153 H -0.13 0.31 0.23 -0.55 8.47 8.33 1ac1B1 MET 153 HA 0.17 0.35 1.06 -0.75 4.52 5.34 1ac1B1 MET 153 HB2 0.20 -0.07 -0.13 -0.04 2.15 2.11 1ac1B1 MET 153 HB3 0.06 -0.05 0.06 -0.04 2.03 2.06 1ac1B1 MET 153 HG2 0.05 0.06 -0.23 -0.04 2.63 2.48 1ac1B1 MET 153 HG3 0.10 0.06 -0.13 -0.04 2.56 2.56 1ac1B1 MET 153 HE3 0.16 -0.02 -0.13 -0.04 2.10 2.07 1ac1B1 PHE 154 H 0.32 0.71 0.39 -0.55 8.34 9.21 1ac1B1 PHE 154 HA 0.10 0.27 1.15 -0.75 4.62 5.39 1ac1B1 PHE 154 HB2 0.10 -0.06 0.08 -0.04 3.15 3.23 1ac1B1 PHE 154 HB3 0.08 0.05 0.00 -0.04 3.06 3.15 1ac1B1 PHE 154 HD2 0.19 0.07 -0.16 -0.04 7.28 7.34 1ac1B1 PHE 154 HE2 0.22 0.00 -0.14 -0.04 7.38 7.42 1ac1B1 PHE 154 HZ 0.06 -0.01 -0.10 -0.04 7.32 7.23 1ac1B1 VAL 155 H 0.18 0.70 0.33 -0.55 8.24 8.91 1ac1B1 VAL 155 HA 0.08 0.34 1.19 -0.75 4.13 4.98 1ac1B1 VAL 155 HB 0.15 -0.07 0.07 -0.04 2.12 2.23 1ac1B1 VAL 155 HG13 0.02 0.03 -0.18 -0.04 0.97 0.81 1ac1B1 VAL 155 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 1ac1B1 ASN 156 H 0.04 0.84 0.38 -0.55 8.53 9.25 1ac1B1 ASN 156 HA 0.01 0.10 0.34 -0.75 4.76 4.46 1ac1B1 ASN 156 HB2 0.03 0.06 -0.12 -0.04 2.88 2.80 1ac1B1 ASN 156 HB3 -0.01 -0.03 0.25 -0.04 2.79 2.96 1ac1B1 ASN 156 HD21 0.00 0.20 0.16 -0.04 7.03 7.35 1ac1B1 ASN 156 HD22 0.06 0.11 0.02 -0.04 7.74 7.89 1ac1B1 GLY 157 H 0.06 0.06 -0.65 -0.55 8.43 7.36 1ac1B1 GLY 157 HA2 0.03 -0.04 0.21 -0.51 4.01 3.70 1ac1B1 GLY 157 HA3 -0.01 0.19 0.36 -0.51 4.01 4.04 1ac1B1 LYS 158 H -0.11 0.41 -0.34 -0.55 8.42 7.82 1ac1B1 LYS 158 HA -0.16 0.14 0.99 -0.75 4.32 4.53 1ac1B1 TYR 159 H -0.07 0.42 0.26 -0.55 8.29 8.36 1ac1B1 TYR 159 HA 0.17 0.31 1.19 -0.75 4.56 5.47 1ac1B1 TYR 159 HB2 -0.03 -0.04 0.04 -0.04 3.06 2.98 1ac1B1 TYR 159 HB3 0.14 -0.02 0.01 -0.04 2.98 3.07 1ac1B1 TYR 159 HD2 0.10 0.02 -0.08 -0.04 7.15 7.16 1ac1B1 TYR 159 HE2 0.02 0.10 -0.03 -0.04 6.85 6.89 1ac1B1 GLN 160 H 0.27 0.68 0.35 -0.55 8.47 9.23 1ac1B1 GLN 160 HA -0.12 0.23 1.14 -0.75 4.36 4.86 1ac1B1 GLN 160 HB2 0.05 0.01 -0.11 -0.04 2.15 2.06 1ac1B1 GLN 160 HB3 0.05 -0.07 0.06 -0.04 2.02 2.02 1ac1B1 GLN 160 HG2 -0.18 0.19 -0.24 -0.04 2.40 2.13 1ac1B1 GLN 160 HG3 -0.86 0.00 0.03 -0.04 2.39 1.53 1ac1B1 GLN 160 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 1ac1B1 GLN 160 HE22 -0.13 0.01 0.02 -0.04 7.69 7.55 1ac1B1 LEU 161 H -0.12 0.46 0.26 -0.55 8.37 8.41 1ac1B1 LEU 161 HA -0.00 0.07 0.53 -0.75 4.35 4.19 1ac1B1 LEU 161 HB2 -0.14 -0.04 0.16 -0.04 1.64 1.58 1ac1B1 LEU 161 HB3 -0.27 -0.01 -0.03 -0.04 1.64 1.29 1ac1B1 LEU 161 HG -0.24 0.06 -0.06 -0.04 1.64 1.35 1ac1B1 LEU 161 HD13 -0.13 -0.03 -0.16 -0.04 0.93 0.58 1ac1B1 LEU 161 HD23 -0.90 -0.01 -0.06 -0.04 0.89 -0.12 1ac1B1 ASN 162 H 0.04 0.80 0.16 -0.55 8.53 8.98 1ac1B1 ASN 162 HA 0.06 0.16 0.86 -0.75 4.76 5.09 1ac1B1 ASN 162 HB2 0.03 -0.01 -0.25 -0.04 2.88 2.60 1ac1B1 ASN 162 HB3 0.04 0.17 -0.22 -0.04 2.79 2.74 1ac1B1 ASN 162 HD21 0.03 -0.06 -0.07 -0.04 7.03 6.89 1ac1B1 ASN 162 HD22 0.03 0.66 0.10 -0.04 7.74 8.49 1ac1B1 PRO 163 HA 0.32 0.10 0.38 -0.51 4.44 4.73 1ac1B1 PRO 163 HB2 0.48 0.02 -0.06 -0.04 2.28 2.67 1ac1B1 PRO 163 HB3 0.67 0.02 0.01 -0.04 2.02 2.67 1ac1B1 PRO 163 HG2 0.23 0.01 0.00 -0.04 2.03 2.22 1ac1B1 PRO 163 HG3 0.40 0.03 -0.04 -0.04 2.03 2.39 1ac1B1 PRO 163 HD2 0.14 0.24 0.07 -0.04 3.68 4.09 1ac1B1 PRO 163 HD3 0.24 0.09 -0.24 -0.04 3.65 3.70 1ac1B1 GLN 164 H 0.12 0.11 -0.40 -0.55 8.47 7.75 1ac1B1 GLN 164 HA 0.08 0.05 0.36 -0.75 4.36 4.10 1ac1B1 GLN 164 HB2 0.06 -0.04 0.04 -0.04 2.15 2.17 1ac1B1 GLN 164 HB3 0.05 0.06 -0.02 -0.04 2.02 2.07 1ac1B1 GLN 164 HG2 0.03 0.05 -0.08 -0.04 2.40 2.36 1ac1B1 GLN 164 HG3 0.03 -0.04 0.06 -0.04 2.39 2.40 1ac1B1 GLN 164 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1ac1B1 GLN 164 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1ac1B1 GLY 165 H 0.09 0.41 -0.37 -0.55 8.43 8.01 1ac1B1 GLY 165 HA2 0.05 0.06 0.61 -0.51 4.01 4.22 1ac1B1 GLY 165 HA3 0.05 0.25 0.22 -0.51 4.01 4.02 1ac1B1 MET 166 H 0.16 0.39 -0.62 -0.55 8.47 7.85 1ac1B1 MET 166 HA 0.12 0.15 0.86 -0.75 4.52 4.90 1ac1B1 MET 166 HB2 0.45 0.17 0.02 -0.04 2.15 2.75 1ac1B1 MET 166 HB3 0.29 -0.08 -0.02 -0.04 2.03 2.18 1ac1B1 MET 166 HG2 0.11 0.00 -0.11 -0.04 2.63 2.59 1ac1B1 MET 166 HG3 0.14 0.11 -0.24 -0.04 2.56 2.54 1ac1B1 MET 166 HE3 -0.18 0.02 -0.11 -0.04 2.10 1.80 1ac1B1 ASP 167 H 0.15 0.15 0.07 -0.55 8.40 8.22 1ac1B1 ASP 167 HA 0.07 0.05 0.48 -0.75 4.63 4.48 1ac1B1 ASP 167 HB2 0.06 0.08 0.10 -0.04 2.71 2.92 1ac1B1 ASP 167 HB3 0.11 0.01 0.15 -0.04 2.70 2.93 1ac1B1 THR 168 H 0.03 0.27 0.25 -0.55 8.28 8.27 1ac1B1 THR 168 HA -0.18 0.12 0.46 -0.75 4.39 4.04 1ac1B1 THR 168 HB -0.07 -0.01 -0.01 -0.04 4.32 4.19 1ac1B1 THR 168 HG23 -0.26 -0.01 -0.00 -0.04 1.22 0.90 1ac1B1 SER 169 H 0.01 0.04 -0.15 -0.55 8.46 7.81 1ac1B1 SER 169 HA -0.01 0.07 0.33 -0.75 4.49 4.12 1ac1B1 SER 169 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 1ac1B1 SER 169 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 1ac1B1 ASN 170 H 0.04 0.17 -0.25 -0.55 8.53 7.95 1ac1B1 ASN 170 HA 0.02 0.20 0.90 -0.75 4.76 5.12 1ac1B1 ASN 170 HB2 0.02 0.09 -0.02 -0.04 2.88 2.93 1ac1B1 ASN 170 HB3 0.05 -0.03 0.13 -0.04 2.79 2.89 1ac1B1 ASN 170 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 1ac1B1 ASN 170 HD22 0.02 0.07 0.01 -0.04 7.74 7.79 1ac1B1 MET 171 H 0.02 0.24 0.11 -0.55 8.47 8.29 1ac1B1 MET 171 HA 0.12 0.14 0.39 -0.75 4.52 4.42 1ac1B1 MET 171 HB2 0.02 -0.00 0.10 -0.04 2.15 2.23 1ac1B1 MET 171 HB3 0.05 0.03 0.02 -0.04 2.03 2.10 1ac1B1 MET 171 HG2 -0.02 0.04 0.04 -0.04 2.63 2.66 1ac1B1 MET 171 HG3 -0.02 0.01 0.01 -0.04 2.56 2.52 1ac1B1 MET 171 HE3 -0.13 -0.01 -0.03 -0.04 2.10 1.89 1ac1B1 ASP 172 H 0.05 0.08 -0.13 -0.55 8.40 7.85 1ac1B1 ASP 172 HA 0.04 0.16 0.47 -0.75 4.63 4.54 1ac1B1 ASP 172 HB2 0.03 -0.06 0.07 -0.04 2.71 2.70 1ac1B1 ASP 172 HB3 0.02 0.08 -0.02 -0.04 2.70 2.73 1ac1B1 VAL 173 H 0.06 0.04 -0.23 -0.55 8.24 7.56 1ac1B1 VAL 173 HA 0.03 0.09 0.41 -0.75 4.13 3.91 1ac1B1 VAL 173 HB 0.07 0.06 0.12 -0.04 2.12 2.32 1ac1B1 VAL 173 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1ac1B1 VAL 173 HG23 0.03 -0.00 0.01 -0.04 0.95 0.94 1ac1B1 PHE 174 H 0.20 0.50 -0.14 -0.55 8.34 8.34 1ac1B1 PHE 174 HA 0.04 0.02 0.34 -0.75 4.62 4.26 1ac1B1 PHE 174 HB2 0.02 0.23 0.10 -0.04 3.15 3.45 1ac1B1 PHE 174 HB3 -0.01 0.00 0.18 -0.04 3.06 3.19 1ac1B1 PHE 174 HD2 -0.01 0.03 -0.18 -0.04 7.28 7.08 1ac1B1 PHE 174 HE2 -0.08 0.02 -0.08 -0.04 7.38 7.20 1ac1B1 PHE 174 HZ 0.10 -0.04 -0.08 -0.04 7.32 7.26 1ac1B1 VAL 175 H 0.09 0.62 -0.12 -0.55 8.24 8.28 1ac1B1 VAL 175 HA -0.35 -0.03 0.33 -0.75 4.13 3.33 1ac1B1 VAL 175 HB -0.01 0.09 0.16 -0.04 2.12 2.31 1ac1B1 VAL 175 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.74 1ac1B1 VAL 175 HG23 0.02 0.08 0.08 -0.04 0.95 1.09 1ac1B1 GLN 176 H -0.03 0.44 -0.22 -0.55 8.47 8.12 1ac1B1 GLN 176 HA -0.03 0.05 0.42 -0.75 4.36 4.05 1ac1B1 GLN 176 HB2 -0.00 0.06 0.12 -0.04 2.15 2.28 1ac1B1 GLN 176 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 1ac1B1 GLN 176 HG2 -0.00 0.21 0.09 -0.04 2.40 2.65 1ac1B1 GLN 176 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.32 1ac1B1 GLN 176 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.86 1ac1B1 GLN 176 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 1ac1B1 GLN 177 H -0.05 0.59 -0.14 -0.55 8.47 8.33 1ac1B1 GLN 177 HA 0.04 0.04 0.42 -0.75 4.36 4.10 1ac1B1 GLN 177 HB2 0.03 0.02 0.10 -0.04 2.15 2.25 1ac1B1 GLN 177 HB3 -0.03 0.08 0.14 -0.04 2.02 2.17 1ac1B1 GLN 177 HG2 0.07 -0.00 -0.13 -0.04 2.40 2.29 1ac1B1 GLN 177 HG3 0.09 0.02 0.03 -0.04 2.39 2.49 1ac1B1 GLN 177 HE21 0.04 -0.02 0.06 -0.04 6.97 7.01 1ac1B1 GLN 177 HE22 0.05 0.06 0.01 -0.04 7.69 7.76 1ac1B1 TYR 178 H -0.17 0.62 -0.15 -0.55 8.29 8.04 1ac1B1 TYR 178 HA -0.20 0.00 0.36 -0.75 4.56 3.97 1ac1B1 TYR 178 HB2 -0.81 0.05 0.05 -0.04 3.06 2.31 1ac1B1 TYR 178 HB3 -0.40 0.15 0.10 -0.04 2.98 2.79 1ac1B1 TYR 178 HD2 -0.23 0.04 -0.20 -0.04 7.15 6.72 1ac1B1 TYR 178 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.70 1ac1B1 ALA 179 H -0.01 0.52 -0.16 -0.55 8.40 8.20 1ac1B1 ALA 179 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 1ac1B1 ALA 179 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 1ac1B1 ASP 180 H -0.02 0.68 -0.11 -0.55 8.40 8.41 1ac1B1 ASP 180 HA -0.01 0.03 0.40 -0.75 4.63 4.29 1ac1B1 ASP 180 HB2 0.08 0.05 0.13 -0.04 2.71 2.94 1ac1B1 ASP 180 HB3 0.15 -0.01 -0.00 -0.04 2.70 2.79 1ac1B1 THR 181 H -0.15 0.51 -0.35 -0.55 8.28 7.74 1ac1B1 THR 181 HA -0.91 0.01 0.36 -0.75 4.39 3.10 1ac1B1 THR 181 HB -0.31 0.12 0.08 -0.04 4.32 4.16 1ac1B1 THR 181 HG23 -0.27 -0.02 -0.20 -0.04 1.22 0.70 1ac1B1 VAL 182 H -0.20 0.44 -0.24 -0.55 8.24 7.69 1ac1B1 VAL 182 HA -0.17 -0.03 0.31 -0.75 4.13 3.48 1ac1B1 VAL 182 HB -0.07 0.20 0.12 -0.04 2.12 2.33 1ac1B1 VAL 182 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 1ac1B1 VAL 182 HG23 -0.16 0.06 -0.01 -0.04 0.95 0.79 1ac1B1 LYS 183 H -0.09 0.55 -0.12 -0.55 8.42 8.20 1ac1B1 LYS 183 HA -0.06 -0.01 0.33 -0.75 4.32 3.83 1ac1B1 LYS 183 HB2 -0.03 0.10 0.06 -0.04 1.87 1.95 1ac1B1 LYS 183 HB3 -0.03 0.04 0.15 -0.04 1.79 1.91 1ac1B1 LYS 183 HG2 -0.01 -0.06 -0.22 -0.04 1.46 1.13 1ac1B1 LYS 183 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 1ac1B1 LYS 183 HD2 0.01 -0.09 -0.00 -0.04 1.69 1.56 1ac1B1 LYS 183 HD3 -0.00 0.14 0.06 -0.04 1.68 1.83 1ac1B1 LYS 183 HE2 0.02 0.05 0.05 -0.04 2.99 3.06 1ac1B1 LYS 183 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.93 1ac1B1 TYR 184 H -0.08 0.63 -0.18 -0.55 8.29 8.11 1ac1B1 TYR 184 HA -0.12 0.00 0.34 -0.75 4.56 4.03 1ac1B1 TYR 184 HB2 -0.22 0.01 0.08 -0.04 3.06 2.90 1ac1B1 TYR 184 HB3 -0.66 0.09 0.13 -0.04 2.98 2.49 1ac1B1 TYR 184 HD2 -0.29 0.02 -0.08 -0.04 7.15 6.76 1ac1B1 TYR 184 HE2 -0.11 -0.05 -0.07 -0.04 6.85 6.57 1ac1B1 LEU 185 H -0.24 0.49 -0.32 -0.55 8.37 7.76 1ac1B1 LEU 185 HA -0.61 0.02 0.37 -0.75 4.35 3.38 1ac1B1 LEU 185 HB2 -0.22 0.10 0.04 -0.04 1.64 1.52 1ac1B1 LEU 185 HB3 -0.24 -0.09 -0.04 -0.04 1.64 1.23 1ac1B1 LEU 185 HG -0.42 0.19 -0.04 -0.04 1.64 1.33 1ac1B1 LEU 185 HD13 -0.31 -0.05 -0.19 -0.04 0.93 0.33 1ac1B1 LEU 185 HD23 -1.38 -0.03 -0.14 -0.04 0.89 -0.69 1ac1B1 SER 186 H -0.14 0.52 -0.20 -0.55 8.46 8.09 1ac1B1 SER 186 HA -0.04 -0.02 0.46 -0.75 4.49 4.14 1ac1B1 SER 186 HB2 -0.04 -0.10 0.04 -0.04 3.95 3.81 1ac1B1 SER 186 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.86 1ac1B1 GLU 187 H -0.15 0.40 -0.41 -0.55 8.60 7.89 1ac1B1 GLU 187 HA -0.06 0.09 0.80 -0.75 4.29 4.37 1ac1B1 GLU 187 HB2 -0.06 -0.08 0.15 -0.04 2.09 2.05 1ac1B1 GLU 187 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.88 1ac1B1 GLU 187 HG2 -0.10 0.31 0.09 -0.04 2.34 2.60 1ac1B1 GLU 187 HG3 -0.12 0.02 0.14 -0.04 2.34 2.34 1ac1B1 LYS 188 H -0.07 0.37 -0.41 -0.55 8.42 7.75 1ac1B1 LYS 188 HA -0.12 0.10 0.43 -0.75 4.32 3.97 1ac1B1 LYS 188 HB2 -0.48 0.26 -0.24 -0.04 1.87 1.37 1ac1B1 LYS 188 HB3 -0.25 0.15 -0.01 -0.04 1.79 1.63 1ac1B1 LYS 188 HG2 -0.08 -0.06 0.02 -0.04 1.46 1.30 1ac1B1 LYS 188 HG3 -0.21 -0.02 0.04 -0.04 1.46 1.23 1ac1B1 LYS 188 HD2 -0.82 0.07 -0.09 -0.04 1.69 0.80 1ac1B1 LYS 188 HD3 -0.74 -0.02 -0.05 -0.04 1.68 0.83 1ac1B1 LYS 188 HE2 -0.14 -0.06 -0.06 -0.04 2.99 2.69 1ac1B1 LYS 188 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.80