============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 43.414 7.855 51.610 -99.200 -91.000 HIS 8 0.900 55.949 0.278 50.084 -99.200 -91.000 TYR 30 0.840 52.924 -4.152 56.168 -99.200 -91.000 PHE 32 1.000 52.006 -0.100 52.047 -99.200 -91.000 TYR 33 0.840 44.506 3.487 45.017 -99.200 -91.000 TYR 41 0.840 63.559 -3.499 38.362 -99.200 -91.000 TRP 44 1.040 59.679 -10.007 37.867 -99.200 -91.000 TRP6 44 1.020 58.836 -9.649 40.053 -99.200 -91.000 TYR 49 0.840 52.813 -10.122 42.911 -99.200 -91.000 HIS 51 0.900 43.846 -11.227 36.808 -99.200 -91.000 PHE 54 1.000 50.705 -4.456 43.520 -99.200 -91.000 PHE 62 1.000 61.425 9.976 39.562 -99.200 -91.000 TYR 66 0.840 67.693 17.477 32.015 -99.200 -91.000 HIS 92 0.900 62.366 21.328 29.752 -99.200 -91.000 TYR 103 0.840 58.464 21.965 26.157 -99.200 -91.000 TYR 128 0.840 64.737 22.562 41.220 -99.200 -91.000 PHE 129 1.000 59.304 25.396 39.137 -99.200 -91.000 PHE 148 1.000 45.768 11.412 42.035 -99.200 -91.000 PHE 155 1.000 65.412 10.067 43.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ub3A1 ASP 2 HA 0.09 -0.05 0.22 -0.75 4.63 4.14 1ub3A1 ASP 2 HB2 0.06 -0.11 0.02 -0.04 2.71 2.64 1ub3A1 ASP 2 HB3 0.05 0.06 0.05 -0.04 2.70 2.82 1ub3A1 LEU 3 H 0.10 0.13 0.08 -0.55 8.37 8.13 1ub3A1 LEU 3 HA 0.21 0.11 0.10 -0.75 4.35 4.02 1ub3A1 LEU 3 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 1ub3A1 LEU 3 HB3 0.09 0.02 0.07 -0.04 1.64 1.78 1ub3A1 LEU 3 HG 0.10 -0.02 -0.30 -0.04 1.64 1.38 1ub3A1 LEU 3 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.84 1ub3A1 LEU 3 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 1ub3A1 ALA 4 H 0.12 0.12 -0.13 -0.55 8.40 7.97 1ub3A1 ALA 4 HA 0.34 -0.06 0.36 -0.75 4.34 4.23 1ub3A1 ALA 4 HB3 0.09 0.02 -0.10 -0.04 1.41 1.39 1ub3A1 ALA 5 H 0.09 0.27 -0.39 -0.55 8.40 7.81 1ub3A1 ALA 5 HA 0.15 0.10 0.48 -0.75 4.34 4.31 1ub3A1 ALA 5 HB3 -0.06 0.06 0.12 -0.04 1.41 1.49 1ub3A1 HIS 6 H 0.15 0.40 -0.60 -0.55 8.41 7.81 1ub3A1 HIS 6 HA -0.06 0.28 0.94 -0.75 4.63 5.04 1ub3A1 HIS 6 HB2 0.03 0.05 -0.01 -0.04 3.26 3.29 1ub3A1 HIS 6 HB3 0.00 -0.14 -0.02 -0.04 3.20 3.00 1ub3A1 HIS 6 HD2 0.04 0.04 -0.26 -0.04 6.97 6.74 1ub3A1 HIS 6 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1ub3A1 ILE 7 H 0.18 0.46 0.07 -0.55 8.25 8.40 1ub3A1 ILE 7 HA 0.04 0.15 1.05 -0.75 4.18 4.67 1ub3A1 ILE 7 HB 0.11 0.10 0.21 -0.04 1.89 2.26 1ub3A1 ILE 7 HG12 -0.00 -0.07 -0.14 -0.04 1.49 1.24 1ub3A1 ILE 7 HG13 0.10 0.18 -0.16 -0.04 1.21 1.29 1ub3A1 ILE 7 HG23 -0.32 -0.05 -0.30 -0.04 0.93 0.23 1ub3A1 ILE 7 HD13 0.04 -0.04 -0.17 -0.04 0.88 0.67 1ub3A1 ASP 8 H -0.01 0.78 0.28 -0.55 8.40 8.91 1ub3A1 ASP 8 HA 0.06 0.10 0.62 -0.75 4.63 4.65 1ub3A1 ASP 8 HB2 -0.03 -0.00 0.06 -0.04 2.71 2.69 1ub3A1 ASP 8 HB3 -0.04 -0.06 -0.11 -0.04 2.70 2.45 1ub3A1 HIS 9 H 0.01 0.73 0.07 -0.55 8.41 8.67 1ub3A1 HIS 9 HA -0.36 -0.00 0.57 -0.75 4.63 4.08 1ub3A1 HIS 9 HB2 -0.66 0.04 0.12 -0.04 3.26 2.72 1ub3A1 HIS 9 HB3 -0.13 0.07 0.22 -0.04 3.20 3.33 1ub3A1 HIS 9 HD2 0.07 0.18 -0.00 -0.04 6.97 7.17 1ub3A1 HIS 9 HE1 -0.06 -0.05 0.01 -0.04 7.75 7.60 1ub3A1 THR 10 H -0.26 0.47 0.38 -0.55 8.28 8.33 1ub3A1 THR 10 HA -0.20 0.36 1.02 -0.75 4.39 4.82 1ub3A1 THR 10 HB -0.11 -0.20 -0.31 -0.04 4.32 3.65 1ub3A1 THR 10 HG23 -0.07 -0.02 -0.26 -0.04 1.22 0.84 1ub3A1 LEU 11 H -0.14 0.80 0.19 -0.55 8.37 8.67 1ub3A1 LEU 11 HA -0.11 0.02 0.77 -0.75 4.35 4.28 1ub3A1 LEU 11 HB2 -0.19 0.05 -0.02 -0.04 1.64 1.44 1ub3A1 LEU 11 HB3 -0.14 0.07 0.20 -0.04 1.64 1.73 1ub3A1 LEU 11 HG -0.09 -0.02 -0.13 -0.04 1.64 1.36 1ub3A1 LEU 11 HD13 -0.08 -0.02 0.06 -0.04 0.93 0.85 1ub3A1 LEU 11 HD23 -0.15 0.01 -0.18 -0.04 0.89 0.53 1ub3A1 LEU 12 H 0.01 0.08 0.02 -0.55 8.37 7.93 1ub3A1 LEU 12 HA 0.03 0.28 0.85 -0.75 4.35 4.76 1ub3A1 LEU 12 HB2 0.20 -0.04 -0.07 -0.04 1.64 1.69 1ub3A1 LEU 12 HB3 0.20 0.01 0.06 -0.04 1.64 1.87 1ub3A1 LEU 12 HG -0.08 -0.03 -0.52 -0.04 1.64 0.97 1ub3A1 LEU 12 HD13 -0.30 -0.01 -0.18 -0.04 0.93 0.41 1ub3A1 LEU 12 HD23 -0.18 0.05 -0.24 -0.04 0.89 0.47 1ub3A1 LYS 13 H 0.06 0.02 0.02 -0.55 8.42 7.96 1ub3A1 LYS 13 HA 0.26 0.15 0.47 -0.75 4.32 4.44 1ub3A1 LYS 13 HB2 0.07 0.04 0.07 -0.04 1.87 2.00 1ub3A1 LYS 13 HB3 0.04 0.01 0.10 -0.04 1.79 1.90 1ub3A1 LYS 13 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1ub3A1 LYS 13 HG3 0.03 -0.13 -0.18 -0.04 1.46 1.13 1ub3A1 LYS 13 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 1ub3A1 LYS 13 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1ub3A1 LYS 13 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1ub3A1 LYS 13 HE3 -0.01 -0.02 -0.20 -0.04 2.99 2.72 1ub3A1 PRO 14 HA 0.07 0.12 0.40 -0.51 4.44 4.53 1ub3A1 PRO 14 HB2 0.06 0.00 0.05 -0.04 2.28 2.35 1ub3A1 PRO 14 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1ub3A1 PRO 14 HG2 0.12 0.04 0.09 -0.04 2.03 2.25 1ub3A1 PRO 14 HG3 0.11 0.07 0.11 -0.04 2.03 2.29 1ub3A1 PRO 14 HD2 0.14 0.05 0.20 -0.04 3.68 4.03 1ub3A1 PRO 14 HD3 0.35 0.17 0.27 -0.04 3.65 4.40 1ub3A1 THR 15 H 0.05 0.05 -0.23 -0.55 8.28 7.61 1ub3A1 THR 15 HA 0.04 0.25 0.70 -0.75 4.39 4.63 1ub3A1 THR 15 HB 0.02 0.00 0.13 -0.04 4.32 4.43 1ub3A1 THR 15 HG23 0.03 0.00 -0.04 -0.04 1.22 1.16 1ub3A1 ALA 16 H 0.05 0.45 -0.50 -0.55 8.40 7.85 1ub3A1 ALA 16 HA -0.04 -0.10 0.35 -0.75 4.34 3.80 1ub3A1 ALA 16 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.31 1ub3A1 THR 17 H -0.08 -0.00 0.23 -0.55 8.28 7.88 1ub3A1 THR 17 HA 0.02 0.28 0.68 -0.75 4.39 4.62 1ub3A1 THR 17 HB -0.05 -0.07 0.20 -0.04 4.32 4.36 1ub3A1 THR 17 HG23 -0.02 0.07 0.08 -0.04 1.22 1.31 1ub3A1 LEU 18 H -0.07 0.23 0.18 -0.55 8.37 8.17 1ub3A1 LEU 18 HA -0.57 0.14 0.44 -0.75 4.35 3.60 1ub3A1 LEU 18 HB2 -0.08 0.07 0.16 -0.04 1.64 1.75 1ub3A1 LEU 18 HB3 -0.20 -0.02 0.13 -0.04 1.64 1.51 1ub3A1 LEU 18 HG -0.76 -0.01 -0.10 -0.04 1.64 0.73 1ub3A1 LEU 18 HD13 -1.28 0.01 0.05 -0.04 0.93 -0.33 1ub3A1 LEU 18 HD23 -0.27 0.02 0.01 -0.04 0.89 0.61 1ub3A1 GLU 19 H -0.16 0.09 -0.11 -0.55 8.60 7.88 1ub3A1 GLU 19 HA -0.14 0.14 0.40 -0.75 4.29 3.93 1ub3A1 GLU 19 HB2 -0.07 0.05 0.10 -0.04 2.09 2.13 1ub3A1 GLU 19 HB3 -0.08 -0.06 0.07 -0.04 1.99 1.89 1ub3A1 GLU 19 HG2 -0.04 -0.00 -0.22 -0.04 2.34 2.04 1ub3A1 GLU 19 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1ub3A1 GLU 20 H -0.15 0.05 -0.31 -0.55 8.60 7.64 1ub3A1 GLU 20 HA -0.07 0.09 0.48 -0.75 4.29 4.04 1ub3A1 GLU 20 HB2 -0.14 0.05 0.14 -0.04 2.09 2.09 1ub3A1 GLU 20 HB3 -0.09 0.03 0.05 -0.04 1.99 1.94 1ub3A1 GLU 20 HG2 -0.05 0.07 0.02 -0.04 2.34 2.34 1ub3A1 GLU 20 HG3 -0.07 -0.07 0.05 -0.04 2.34 2.20 1ub3A1 VAL 21 H -0.35 0.47 -0.18 -0.55 8.24 7.63 1ub3A1 VAL 21 HA -0.20 0.04 0.44 -0.75 4.13 3.65 1ub3A1 VAL 21 HB -0.64 0.08 0.17 -0.04 2.12 1.69 1ub3A1 VAL 21 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 1ub3A1 VAL 21 HG23 -0.94 0.03 -0.05 -0.04 0.95 -0.05 1ub3A1 ALA 22 H -0.28 0.57 -0.12 -0.55 8.40 8.02 1ub3A1 ALA 22 HA 0.32 0.07 0.38 -0.75 4.34 4.36 1ub3A1 ALA 22 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1ub3A1 LYS 23 H -0.02 0.40 -0.25 -0.55 8.42 8.00 1ub3A1 LYS 23 HA 0.08 0.04 0.44 -0.75 4.32 4.12 1ub3A1 LYS 23 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1ub3A1 LYS 23 HB3 0.00 0.09 0.18 -0.04 1.79 2.02 1ub3A1 LYS 23 HG2 0.07 -0.01 -0.21 -0.04 1.46 1.27 1ub3A1 LYS 23 HG3 0.06 -0.01 0.03 -0.04 1.46 1.50 1ub3A1 LYS 23 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 1ub3A1 LYS 23 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 1ub3A1 LYS 23 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1ub3A1 LYS 23 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ub3A1 ALA 24 H -0.00 0.55 -0.15 -0.55 8.40 8.25 1ub3A1 ALA 24 HA 0.16 -0.03 0.41 -0.75 4.34 4.12 1ub3A1 ALA 24 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 1ub3A1 ALA 25 H 0.08 0.55 -0.23 -0.55 8.40 8.26 1ub3A1 ALA 25 HA -0.20 0.04 0.41 -0.75 4.34 3.83 1ub3A1 ALA 25 HB3 0.24 0.05 0.07 -0.04 1.41 1.72 1ub3A1 GLU 26 H 0.13 0.52 -0.12 -0.55 8.60 8.58 1ub3A1 GLU 26 HA 0.05 0.04 0.44 -0.75 4.29 4.07 1ub3A1 GLU 26 HB2 0.09 0.12 0.20 -0.04 2.09 2.46 1ub3A1 GLU 26 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 1ub3A1 GLU 26 HG2 0.19 -0.02 0.04 -0.04 2.34 2.51 1ub3A1 GLU 26 HG3 0.19 0.28 0.05 -0.04 2.34 2.81 1ub3A1 GLU 27 H 0.12 0.50 -0.27 -0.55 8.60 8.41 1ub3A1 GLU 27 HA 0.10 0.01 0.42 -0.75 4.29 4.06 1ub3A1 GLU 27 HB2 0.33 0.17 0.15 -0.04 2.09 2.70 1ub3A1 GLU 27 HB3 0.28 -0.12 0.02 -0.04 1.99 2.13 1ub3A1 GLU 27 HG2 0.21 -0.06 0.01 -0.04 2.34 2.46 1ub3A1 GLU 27 HG3 0.16 0.34 0.06 -0.04 2.34 2.86 1ub3A1 ALA 28 H 0.11 0.52 -0.17 -0.55 8.40 8.32 1ub3A1 ALA 28 HA 0.24 -0.10 0.40 -0.75 4.34 4.12 1ub3A1 ALA 28 HB3 -0.13 0.06 0.05 -0.04 1.41 1.36 1ub3A1 LEU 29 H -0.01 0.42 -0.28 -0.55 8.37 7.96 1ub3A1 LEU 29 HA 0.02 0.08 0.48 -0.75 4.35 4.18 1ub3A1 LEU 29 HB2 -0.03 0.05 0.16 -0.04 1.64 1.77 1ub3A1 LEU 29 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.54 1ub3A1 LEU 29 HG 0.02 0.18 0.04 -0.04 1.64 1.83 1ub3A1 LEU 29 HD13 -0.32 -0.03 -0.05 -0.04 0.93 0.49 1ub3A1 LEU 29 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.77 1ub3A1 GLU 30 H -0.13 0.59 -0.03 -0.55 8.60 8.48 1ub3A1 GLU 30 HA -0.23 0.02 0.42 -0.75 4.29 3.74 1ub3A1 GLU 30 HB2 -0.23 0.07 0.14 -0.04 2.09 2.03 1ub3A1 GLU 30 HB3 -0.58 -0.02 0.17 -0.04 1.99 1.52 1ub3A1 GLU 30 HG2 -0.87 0.01 -0.14 -0.04 2.34 1.30 1ub3A1 GLU 30 HG3 -0.32 -0.02 0.04 -0.04 2.34 2.01 1ub3A1 TYR 31 H -0.36 0.60 -0.07 -0.55 8.29 7.90 1ub3A1 TYR 31 HA -0.26 0.17 0.72 -0.75 4.56 4.44 1ub3A1 TYR 31 HB2 -1.50 0.03 -0.01 -0.04 3.06 1.53 1ub3A1 TYR 31 HB3 -0.63 -0.06 0.04 -0.04 2.98 2.29 1ub3A1 TYR 31 HD2 -0.19 0.10 -0.01 -0.04 7.15 7.01 1ub3A1 TYR 31 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 1ub3A1 GLY 32 H -0.22 0.27 -0.46 -0.55 8.43 7.48 1ub3A1 GLY 32 HA2 -0.05 0.11 0.25 -0.51 4.01 3.81 1ub3A1 GLY 32 HA3 -0.07 -0.02 0.33 -0.51 4.01 3.74 1ub3A1 PHE 33 H -0.23 0.14 -0.01 -0.55 8.34 7.70 1ub3A1 PHE 33 HA 0.07 0.13 0.50 -0.75 4.62 4.56 1ub3A1 PHE 33 HB2 0.01 -0.02 0.10 -0.04 3.15 3.20 1ub3A1 PHE 33 HB3 0.06 0.06 0.14 -0.04 3.06 3.27 1ub3A1 PHE 33 HD2 -0.10 0.05 -0.03 -0.04 7.28 7.16 1ub3A1 PHE 33 HE2 -0.42 -0.02 -0.18 -0.04 7.38 6.72 1ub3A1 PHE 33 HZ -0.43 -0.06 -0.60 -0.04 7.32 6.19 1ub3A1 TYR 34 H 0.33 0.35 0.38 -0.55 8.29 8.80 1ub3A1 TYR 34 HA 0.09 0.10 0.39 -0.75 4.56 4.39 1ub3A1 TYR 34 HB2 0.03 0.04 -0.00 -0.04 3.06 3.08 1ub3A1 TYR 34 HB3 0.06 -0.08 -0.10 -0.04 2.98 2.81 1ub3A1 TYR 34 HD2 0.01 -0.03 -0.14 -0.04 7.15 6.95 1ub3A1 TYR 34 HE2 0.02 -0.05 -0.04 -0.04 6.85 6.74 1ub3A1 GLY 35 H 0.24 0.48 0.17 -0.55 8.43 8.77 1ub3A1 GLY 35 HA2 0.12 0.23 0.97 -0.51 4.01 4.82 1ub3A1 GLY 35 HA3 0.15 -0.08 0.25 -0.51 4.01 3.82 1ub3A1 LEU 36 H 0.03 0.76 0.26 -0.55 8.37 8.88 1ub3A1 LEU 36 HA -0.10 0.22 0.88 -0.75 4.35 4.59 1ub3A1 LEU 36 HB2 -0.81 0.02 -0.07 -0.04 1.64 0.74 1ub3A1 LEU 36 HB3 -0.40 0.03 0.10 -0.04 1.64 1.33 1ub3A1 LEU 36 HG -0.14 -0.03 -0.37 -0.04 1.64 1.06 1ub3A1 LEU 36 HD13 -0.15 0.04 -0.16 -0.04 0.93 0.62 1ub3A1 LEU 36 HD23 -0.25 -0.01 -0.09 -0.04 0.89 0.50 1ub3A1 CYS 37 H -0.10 0.74 0.06 -0.55 8.50 8.65 1ub3A1 CYS 37 HA -0.05 0.42 0.91 -0.75 4.58 5.10 1ub3A1 CYS 37 HB2 -0.06 -0.03 -0.24 -0.04 2.97 2.60 1ub3A1 CYS 37 HB3 -0.10 -0.10 -0.12 -0.04 2.97 2.62 1ub3A1 ILE 38 H -0.02 0.61 0.26 -0.55 8.25 8.55 1ub3A1 ILE 38 HA -0.06 0.29 0.92 -0.75 4.18 4.58 1ub3A1 ILE 38 HB 0.03 -0.00 0.09 -0.04 1.89 1.97 1ub3A1 ILE 38 HG12 0.09 -0.01 -0.14 -0.04 1.49 1.40 1ub3A1 ILE 38 HG13 0.02 0.03 -0.15 -0.04 1.21 1.08 1ub3A1 ILE 38 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1ub3A1 ILE 38 HD13 0.11 -0.02 -0.24 -0.04 0.88 0.69 1ub3A1 PRO 39 HA -0.01 0.09 0.53 -0.51 4.44 4.54 1ub3A1 PRO 39 HB2 0.29 -0.09 0.03 -0.04 2.28 2.47 1ub3A1 PRO 39 HB3 0.09 0.05 0.11 -0.04 2.02 2.23 1ub3A1 PRO 39 HG2 0.19 0.07 0.04 -0.04 2.03 2.28 1ub3A1 PRO 39 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 1ub3A1 PRO 39 HD2 0.12 0.02 0.18 -0.04 3.68 3.97 1ub3A1 PRO 39 HD3 -0.01 0.52 0.37 -0.04 3.65 4.48 1ub3A1 PRO 40 HA 0.03 0.13 0.47 -0.51 4.44 4.55 1ub3A1 PRO 40 HB2 0.00 0.04 0.05 -0.04 2.28 2.34 1ub3A1 PRO 40 HB3 0.00 0.12 0.20 -0.04 2.02 2.30 1ub3A1 PRO 40 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.09 1ub3A1 PRO 40 HG3 0.01 0.08 0.17 -0.04 2.03 2.25 1ub3A1 PRO 40 HD2 -0.00 0.08 0.28 -0.04 3.68 4.00 1ub3A1 PRO 40 HD3 -0.04 0.12 0.33 -0.04 3.65 4.02 1ub3A1 SER 41 H -0.04 0.11 -0.24 -0.55 8.46 7.74 1ub3A1 SER 41 HA -0.06 0.13 0.50 -0.75 4.49 4.31 1ub3A1 SER 41 HB2 -0.27 0.02 0.11 -0.04 3.95 3.77 1ub3A1 SER 41 HB3 -0.12 0.01 0.08 -0.04 3.93 3.87 1ub3A1 TYR 42 H 0.11 0.54 -0.47 -0.55 8.29 7.92 1ub3A1 TYR 42 HA 0.09 0.16 0.91 -0.75 4.56 4.96 1ub3A1 TYR 42 HB2 0.03 0.17 -0.00 -0.04 3.06 3.22 1ub3A1 TYR 42 HB3 0.08 -0.05 0.08 -0.04 2.98 3.06 1ub3A1 TYR 42 HD2 -0.08 -0.00 -0.01 -0.04 7.15 7.02 1ub3A1 TYR 42 HE2 -0.11 0.00 -0.05 -0.04 6.85 6.65 1ub3A1 VAL 43 H 0.12 0.35 -0.17 -0.55 8.24 7.99 1ub3A1 VAL 43 HA 0.17 0.06 0.32 -0.75 4.13 3.92 1ub3A1 VAL 43 HB 0.07 0.07 0.13 -0.04 2.12 2.34 1ub3A1 VAL 43 HG13 0.07 0.08 -0.34 -0.04 0.97 0.74 1ub3A1 VAL 43 HG23 0.07 -0.01 -0.04 -0.04 0.95 0.93 1ub3A1 ALA 44 H 0.10 0.09 -0.16 -0.55 8.40 7.90 1ub3A1 ALA 44 HA 0.06 0.43 0.44 -0.75 4.34 4.51 1ub3A1 ALA 44 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 1ub3A1 TRP 45 H 0.33 0.06 -0.36 -0.55 7.97 7.46 1ub3A1 TRP 45 HA 0.03 0.06 0.37 -0.75 4.62 4.32 1ub3A1 TRP 45 HB2 0.09 -0.03 0.08 -0.04 3.23 3.33 1ub3A1 TRP 45 HB3 0.15 0.10 0.09 -0.04 3.23 3.53 1ub3A1 TRP 45 HD1 0.04 -0.00 0.01 -0.04 7.22 7.22 1ub3A1 TRP 45 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 1ub3A1 TRP 45 HE3 0.11 0.08 -0.26 -0.04 7.59 7.48 1ub3A1 TRP 45 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1ub3A1 TRP 45 HZ3 0.16 0.03 -0.13 -0.04 7.13 7.15 1ub3A1 TRP 45 HH2 0.07 -0.01 -0.01 -0.04 7.19 7.20 1ub3A1 VAL 46 H 0.44 0.48 -0.12 -0.55 8.24 8.49 1ub3A1 VAL 46 HA 0.13 -0.03 0.35 -0.75 4.13 3.83 1ub3A1 VAL 46 HB 0.28 0.11 0.09 -0.04 2.12 2.55 1ub3A1 VAL 46 HG13 0.44 0.00 -0.12 -0.04 0.97 1.25 1ub3A1 VAL 46 HG23 0.49 0.02 -0.02 -0.04 0.95 1.40 1ub3A1 ARG 47 H 0.08 0.57 -0.15 -0.55 8.46 8.41 1ub3A1 ARG 47 HA 0.00 0.12 0.33 -0.75 4.34 4.04 1ub3A1 ARG 47 HB2 0.03 -0.03 0.15 -0.04 1.90 2.01 1ub3A1 ARG 47 HB3 -0.00 0.13 0.19 -0.04 1.80 2.08 1ub3A1 ARG 47 HG2 -0.02 0.01 0.03 -0.04 1.67 1.64 1ub3A1 ARG 47 HG3 -0.07 -0.07 -0.17 -0.04 1.67 1.32 1ub3A1 ARG 47 HD2 -0.08 0.01 0.11 -0.04 3.22 3.22 1ub3A1 ARG 47 HD3 -0.07 -0.01 0.12 -0.04 3.22 3.22 1ub3A1 ALA 48 H -0.14 0.47 -0.17 -0.55 8.40 8.02 1ub3A1 ALA 48 HA -0.16 0.04 0.47 -0.75 4.34 3.94 1ub3A1 ALA 48 HB3 -0.19 -0.02 0.09 -0.04 1.41 1.25 1ub3A1 ARG 49 H -0.55 0.48 -0.22 -0.55 8.46 7.62 1ub3A1 ARG 49 HA -0.60 -0.02 0.49 -0.75 4.34 3.46 1ub3A1 ARG 49 HB2 -1.72 -0.07 0.08 -0.04 1.90 0.15 1ub3A1 ARG 49 HB3 -1.04 0.10 0.14 -0.04 1.80 0.96 1ub3A1 ARG 49 HG2 -0.99 -0.10 -0.03 -0.04 1.67 0.50 1ub3A1 ARG 49 HG3 -1.81 0.03 -0.18 -0.04 1.67 -0.33 1ub3A1 ARG 49 HD2 -0.55 0.05 0.11 -0.04 3.22 2.80 1ub3A1 ARG 49 HD3 -0.55 -0.06 0.02 -0.04 3.22 2.60 1ub3A1 TYR 50 H -0.19 0.54 -0.27 -0.55 8.29 7.81 1ub3A1 TYR 50 HA -0.14 0.10 0.78 -0.75 4.56 4.55 1ub3A1 TYR 50 HB2 -0.10 0.09 0.17 -0.04 3.06 3.17 1ub3A1 TYR 50 HB3 -0.19 -0.10 0.10 -0.04 2.98 2.75 1ub3A1 TYR 50 HD2 0.03 0.05 -0.01 -0.04 7.15 7.18 1ub3A1 TYR 50 HE2 0.12 -0.06 -0.05 -0.04 6.85 6.83 1ub3A1 PRO 51 HA -0.21 0.21 0.52 -0.51 4.44 4.44 1ub3A1 PRO 51 HB2 -0.67 -0.04 0.01 -0.04 2.28 1.54 1ub3A1 PRO 51 HB3 -0.25 0.05 0.13 -0.04 2.02 1.91 1ub3A1 PRO 51 HG2 -0.22 -0.09 0.04 -0.04 2.03 1.72 1ub3A1 PRO 51 HG3 -0.17 -0.00 0.04 -0.04 2.03 1.86 1ub3A1 PRO 51 HD2 -0.14 0.10 -0.05 -0.04 3.68 3.54 1ub3A1 PRO 51 HD3 -0.20 0.35 -0.24 -0.04 3.65 3.52 1ub3A1 HIS 52 H -0.13 0.05 -0.35 -0.55 8.41 7.44 1ub3A1 HIS 52 HA -0.08 0.26 0.86 -0.75 4.63 4.92 1ub3A1 HIS 52 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.18 1ub3A1 HIS 52 HB3 -0.06 0.01 0.12 -0.04 3.20 3.23 1ub3A1 HIS 52 HD2 -0.04 -0.02 -0.04 -0.04 6.97 6.82 1ub3A1 HIS 52 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 1ub3A1 ALA 53 H -0.18 0.43 -0.27 -0.55 8.40 7.84 1ub3A1 ALA 53 HA -0.33 -0.02 0.36 -0.75 4.34 3.59 1ub3A1 ALA 53 HB3 -1.10 0.00 0.08 -0.04 1.41 0.35 1ub3A1 PRO 54 HA -0.14 0.10 0.52 -0.51 4.44 4.42 1ub3A1 PRO 54 HB2 -0.07 0.04 0.00 -0.04 2.28 2.21 1ub3A1 PRO 54 HB3 -0.08 -0.01 0.11 -0.04 2.02 1.99 1ub3A1 PRO 54 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 1ub3A1 PRO 54 HG3 -0.07 0.01 0.07 -0.04 2.03 2.00 1ub3A1 PRO 54 HD2 -0.38 0.01 0.21 -0.04 3.68 3.48 1ub3A1 PRO 54 HD3 -0.16 0.14 0.17 -0.04 3.65 3.76 1ub3A1 PHE 55 H -0.62 -0.04 -0.23 -0.55 8.34 6.90 1ub3A1 PHE 55 HA -0.16 0.32 0.65 -0.75 4.62 4.68 1ub3A1 PHE 55 HB2 -0.01 -0.08 -0.25 -0.04 3.15 2.76 1ub3A1 PHE 55 HB3 -0.03 0.10 -0.15 -0.04 3.06 2.94 1ub3A1 PHE 55 HD2 -0.06 0.05 -0.49 -0.04 7.28 6.74 1ub3A1 PHE 55 HE2 -0.21 -0.01 -0.09 -0.04 7.38 7.04 1ub3A1 PHE 55 HZ -0.11 -0.02 -0.04 -0.04 7.32 7.11 1ub3A1 ARG 56 H -0.06 0.71 0.43 -0.55 8.46 8.98 1ub3A1 ARG 56 HA -0.00 0.14 0.60 -0.75 4.34 4.33 1ub3A1 ARG 56 HB2 -0.06 0.05 0.12 -0.04 1.90 1.97 1ub3A1 ARG 56 HB3 0.06 -0.11 -0.15 -0.04 1.80 1.56 1ub3A1 ARG 56 HG2 0.08 -0.06 -0.05 -0.04 1.67 1.60 1ub3A1 ARG 56 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1ub3A1 ARG 56 HD2 -0.24 0.09 -0.11 -0.04 3.22 2.92 1ub3A1 ARG 56 HD3 -0.89 0.07 0.05 -0.04 3.22 2.40 1ub3A1 LEU 57 H 0.09 0.23 0.20 -0.55 8.37 8.35 1ub3A1 LEU 57 HA 0.20 0.14 0.79 -0.75 4.35 4.74 1ub3A1 LEU 57 HB2 0.20 0.12 0.06 -0.04 1.64 1.99 1ub3A1 LEU 57 HB3 0.10 0.00 0.26 -0.04 1.64 1.96 1ub3A1 LEU 57 HG 0.11 -0.10 -0.22 -0.04 1.64 1.38 1ub3A1 LEU 57 HD13 0.19 0.01 -0.00 -0.04 0.93 1.09 1ub3A1 LEU 57 HD23 0.14 0.06 -0.15 -0.04 0.89 0.90 1ub3A1 VAL 58 H 0.05 0.85 0.39 -0.55 8.24 8.98 1ub3A1 VAL 58 HA 0.02 0.29 1.05 -0.75 4.13 4.73 1ub3A1 VAL 58 HB -0.02 -0.09 -0.16 -0.04 2.12 1.82 1ub3A1 VAL 58 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 1ub3A1 VAL 58 HG23 0.03 0.03 -0.32 -0.04 0.95 0.65 1ub3A1 THR 59 H -0.01 0.50 0.33 -0.55 8.28 8.55 1ub3A1 THR 59 HA -0.06 0.24 0.65 -0.75 4.39 4.47 1ub3A1 THR 59 HB 0.02 0.05 -0.15 -0.04 4.32 4.20 1ub3A1 THR 59 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1ub3A1 VAL 60 H -0.11 0.20 0.21 -0.55 8.24 7.99 1ub3A1 VAL 60 HA -0.08 0.31 1.11 -0.75 4.13 4.70 1ub3A1 VAL 60 HB -0.37 -0.03 -0.01 -0.04 2.12 1.67 1ub3A1 VAL 60 HG13 -0.60 0.01 -0.20 -0.04 0.97 0.14 1ub3A1 VAL 60 HG23 -0.50 -0.00 0.01 -0.04 0.95 0.41 1ub3A1 VAL 61 H 0.05 0.64 0.27 -0.55 8.24 8.65 1ub3A1 VAL 61 HA 0.05 0.12 0.89 -0.75 4.13 4.43 1ub3A1 VAL 61 HB 0.05 -0.00 -0.06 -0.04 2.12 2.07 1ub3A1 VAL 61 HG13 0.05 0.02 -0.10 -0.04 0.97 0.89 1ub3A1 VAL 61 HG23 0.02 0.02 -0.30 -0.04 0.95 0.65 1ub3A1 GLY 62 H 0.06 0.21 0.14 -0.55 8.43 8.29 1ub3A1 GLY 62 HA2 0.05 -0.00 0.28 -0.51 4.01 3.83 1ub3A1 GLY 62 HA3 0.06 0.15 0.43 -0.51 4.01 4.14 1ub3A1 PHE 63 H 0.16 0.12 -0.30 -0.55 8.34 7.76 1ub3A1 PHE 63 HA -0.08 0.10 0.61 -0.75 4.62 4.50 1ub3A1 PHE 63 HB2 -0.03 0.04 -0.25 -0.04 3.15 2.86 1ub3A1 PHE 63 HB3 -0.07 0.04 -0.11 -0.04 3.06 2.88 1ub3A1 PHE 63 HD2 -0.10 0.02 -0.20 -0.04 7.28 6.96 1ub3A1 PHE 63 HE2 -0.16 0.01 -0.04 -0.04 7.38 7.16 1ub3A1 PHE 63 HZ 0.28 0.18 -0.01 -0.04 7.32 7.73 1ub3A1 PRO 64 HA -1.04 0.07 0.34 -0.51 4.44 3.30 1ub3A1 PRO 64 HB2 -0.71 -0.04 -0.00 -0.04 2.28 1.48 1ub3A1 PRO 64 HB3 -2.07 0.07 0.01 -0.04 2.02 -0.01 1ub3A1 PRO 64 HG2 -0.42 0.04 -0.05 -0.04 2.03 1.56 1ub3A1 PRO 64 HG3 -0.79 0.08 0.01 -0.04 2.03 1.29 1ub3A1 PRO 64 HD2 -0.29 0.07 0.37 -0.04 3.68 3.78 1ub3A1 PRO 64 HD3 -0.40 0.18 0.03 -0.04 3.65 3.41 1ub3A1 LEU 65 H -0.32 0.14 -0.06 -0.55 8.37 7.58 1ub3A1 LEU 65 HA -0.31 0.19 0.68 -0.75 4.35 4.16 1ub3A1 LEU 65 HB2 -0.70 -0.04 0.02 -0.04 1.64 0.87 1ub3A1 LEU 65 HB3 -0.95 0.00 0.08 -0.04 1.64 0.73 1ub3A1 LEU 65 HG -0.27 -0.00 -0.00 -0.04 1.64 1.32 1ub3A1 LEU 65 HD13 -0.15 0.01 -0.01 -0.04 0.93 0.74 1ub3A1 LEU 65 HD23 -0.19 0.02 -0.15 -0.04 0.89 0.52 1ub3A1 GLY 66 H -0.20 0.27 -0.03 -0.55 8.43 7.92 1ub3A1 GLY 66 HA2 -0.04 0.19 0.35 -0.51 4.01 3.99 1ub3A1 GLY 66 HA3 -0.09 0.29 0.28 -0.51 4.01 3.98 1ub3A1 TYR 67 H -0.46 0.08 -0.38 -0.55 8.29 6.97 1ub3A1 TYR 67 HA -0.49 0.23 0.92 -0.75 4.56 4.47 1ub3A1 TYR 67 HB2 -0.28 0.02 0.18 -0.04 3.06 2.93 1ub3A1 TYR 67 HB3 -0.59 -0.08 0.05 -0.04 2.98 2.31 1ub3A1 TYR 67 HD2 -0.12 -0.01 -0.15 -0.04 7.15 6.83 1ub3A1 TYR 67 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 1ub3A1 GLN 68 H 0.09 0.04 -0.48 -0.55 8.47 7.57 1ub3A1 GLN 68 HA 0.11 0.08 0.49 -0.75 4.36 4.29 1ub3A1 GLN 68 HB2 0.07 0.02 -0.02 -0.04 2.15 2.18 1ub3A1 GLN 68 HB3 0.07 -0.00 0.04 -0.04 2.02 2.08 1ub3A1 GLN 68 HG2 0.05 0.01 -0.02 -0.04 2.40 2.40 1ub3A1 GLN 68 HG3 0.08 0.06 -0.01 -0.04 2.39 2.47 1ub3A1 GLN 68 HE21 0.03 -0.06 -0.15 -0.04 6.97 6.75 1ub3A1 GLN 68 HE22 0.14 0.10 -0.11 -0.04 7.69 7.77 1ub3A1 GLU 69 H 0.08 0.10 0.15 -0.55 8.60 8.37 1ub3A1 GLU 69 HA 0.15 0.15 0.44 -0.75 4.29 4.28 1ub3A1 GLU 69 HB2 0.05 -0.09 0.12 -0.04 2.09 2.13 1ub3A1 GLU 69 HB3 0.06 -0.05 0.10 -0.04 1.99 2.06 1ub3A1 GLU 69 HG2 0.06 0.02 0.12 -0.04 2.34 2.50 1ub3A1 GLU 69 HG3 0.04 0.05 0.07 -0.04 2.34 2.46 1ub3A1 LYS 70 H 0.10 0.20 0.19 -0.55 8.42 8.35 1ub3A1 LYS 70 HA 0.04 0.14 0.43 -0.75 4.32 4.17 1ub3A1 LYS 70 HB2 -0.13 0.05 0.15 -0.04 1.87 1.90 1ub3A1 LYS 70 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.81 1ub3A1 LYS 70 HG2 -0.04 0.00 -0.25 -0.04 1.46 1.13 1ub3A1 LYS 70 HG3 -0.07 0.04 0.11 -0.04 1.46 1.49 1ub3A1 LYS 70 HD2 -0.10 0.17 -0.12 -0.04 1.69 1.61 1ub3A1 LYS 70 HD3 -0.24 -0.02 -0.14 -0.04 1.68 1.24 1ub3A1 LYS 70 HE2 -0.08 -0.09 -0.00 -0.04 2.99 2.78 1ub3A1 LYS 70 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.84 1ub3A1 GLU 71 H 0.02 0.07 -0.13 -0.55 8.60 8.02 1ub3A1 GLU 71 HA 0.01 0.16 0.38 -0.75 4.29 4.08 1ub3A1 GLU 71 HB2 0.02 -0.05 0.01 -0.04 2.09 2.02 1ub3A1 GLU 71 HB3 0.01 0.08 0.01 -0.04 1.99 2.06 1ub3A1 GLU 71 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1ub3A1 GLU 71 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 1ub3A1 VAL 72 H 0.04 0.08 -0.44 -0.55 8.24 7.37 1ub3A1 VAL 72 HA 0.02 0.12 0.50 -0.75 4.13 4.02 1ub3A1 VAL 72 HB 0.05 0.09 0.10 -0.04 2.12 2.31 1ub3A1 VAL 72 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1ub3A1 VAL 72 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 1ub3A1 LYS 73 H 0.04 0.52 -0.11 -0.55 8.42 8.32 1ub3A1 LYS 73 HA 0.04 -0.08 0.35 -0.75 4.32 3.88 1ub3A1 LYS 73 HB2 0.04 0.14 0.12 -0.04 1.87 2.14 1ub3A1 LYS 73 HB3 0.04 0.02 -0.06 -0.04 1.79 1.75 1ub3A1 LYS 73 HG2 0.06 -0.18 -0.07 -0.04 1.46 1.24 1ub3A1 LYS 73 HG3 0.07 0.11 -0.14 -0.04 1.46 1.46 1ub3A1 LYS 73 HD2 0.08 -0.03 -0.07 -0.04 1.69 1.63 1ub3A1 LYS 73 HD3 0.07 0.04 -0.08 -0.04 1.68 1.68 1ub3A1 LYS 73 HE2 0.07 -0.20 -0.01 -0.04 2.99 2.82 1ub3A1 LYS 73 HE3 0.12 0.13 -0.13 -0.04 2.99 3.07 1ub3A1 ALA 74 H 0.02 0.49 -0.23 -0.55 8.40 8.13 1ub3A1 ALA 74 HA 0.02 0.07 0.35 -0.75 4.34 4.03 1ub3A1 ALA 74 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1ub3A1 LEU 75 H 0.02 0.42 -0.15 -0.55 8.37 8.12 1ub3A1 LEU 75 HA 0.01 0.10 0.51 -0.75 4.35 4.22 1ub3A1 LEU 75 HB2 0.02 0.03 0.17 -0.04 1.64 1.82 1ub3A1 LEU 75 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 1ub3A1 LEU 75 HG 0.01 0.03 0.06 -0.04 1.64 1.70 1ub3A1 LEU 75 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1ub3A1 LEU 75 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 1ub3A1 GLU 76 H 0.02 0.59 -0.21 -0.55 8.60 8.46 1ub3A1 GLU 76 HA 0.02 0.00 0.42 -0.75 4.29 3.97 1ub3A1 GLU 76 HB2 0.02 0.03 0.12 -0.04 2.09 2.23 1ub3A1 GLU 76 HB3 0.03 0.08 0.15 -0.04 1.99 2.20 1ub3A1 GLU 76 HG2 0.02 0.05 -0.11 -0.04 2.34 2.26 1ub3A1 GLU 76 HG3 0.02 -0.01 0.08 -0.04 2.34 2.38 1ub3A1 ALA 77 H 0.02 0.53 -0.20 -0.55 8.40 8.20 1ub3A1 ALA 77 HA 0.02 -0.03 0.38 -0.75 4.34 3.95 1ub3A1 ALA 77 HB3 0.02 0.04 0.04 -0.04 1.41 1.48 1ub3A1 ALA 78 H 0.02 0.50 -0.14 -0.55 8.40 8.23 1ub3A1 ALA 78 HA 0.02 0.11 0.34 -0.75 4.34 4.05 1ub3A1 ALA 78 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 1ub3A1 LEU 79 H 0.01 0.60 -0.16 -0.55 8.37 8.27 1ub3A1 LEU 79 HA 0.01 0.02 0.41 -0.75 4.35 4.04 1ub3A1 LEU 79 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1ub3A1 LEU 79 HB3 0.01 0.07 0.13 -0.04 1.64 1.81 1ub3A1 LEU 79 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 1ub3A1 LEU 79 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1ub3A1 LEU 79 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 1ub3A1 ALA 80 H 0.02 0.49 -0.23 -0.55 8.40 8.13 1ub3A1 ALA 80 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 1ub3A1 ALA 80 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1ub3A1 CYS 81 H 0.02 0.60 -0.13 -0.55 8.50 8.45 1ub3A1 CYS 81 HA 0.02 0.12 0.50 -0.75 4.58 4.47 1ub3A1 CYS 81 HB2 0.02 0.07 0.11 -0.04 2.97 3.13 1ub3A1 CYS 81 HB3 0.02 0.01 -0.02 -0.04 2.97 2.94 1ub3A1 ALA 82 H 0.02 0.59 -0.08 -0.55 8.40 8.38 1ub3A1 ALA 82 HA 0.01 0.04 0.41 -0.75 4.34 4.04 1ub3A1 ALA 82 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 1ub3A1 ARG 83 H 0.02 0.41 -0.36 -0.55 8.46 7.98 1ub3A1 ARG 83 HA 0.01 0.09 0.58 -0.75 4.34 4.26 1ub3A1 ARG 83 HB2 0.03 0.12 0.13 -0.04 1.90 2.13 1ub3A1 ARG 83 HB3 0.04 -0.19 0.06 -0.04 1.80 1.66 1ub3A1 ARG 83 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1ub3A1 ARG 83 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1ub3A1 ARG 83 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1ub3A1 ARG 83 HD3 0.03 -0.13 0.02 -0.04 3.22 3.09 1ub3A1 GLY 84 H 0.02 0.34 -0.46 -0.55 8.43 7.79 1ub3A1 GLY 84 HA2 0.01 0.05 0.22 -0.51 4.01 3.77 1ub3A1 GLY 84 HA3 0.03 0.11 0.86 -0.51 4.01 4.50 1ub3A1 ALA 85 H 0.03 0.50 0.13 -0.55 8.40 8.52 1ub3A1 ALA 85 HA 0.05 0.03 0.46 -0.75 4.34 4.13 1ub3A1 ALA 85 HB3 0.04 -0.03 -0.18 -0.04 1.41 1.19 1ub3A1 ASP 86 H 0.05 0.54 0.44 -0.55 8.40 8.89 1ub3A1 ASP 86 HA 0.03 0.19 0.76 -0.75 4.63 4.86 1ub3A1 ASP 86 HB2 0.05 -0.09 0.14 -0.04 2.71 2.77 1ub3A1 ASP 86 HB3 0.04 -0.00 0.09 -0.04 2.70 2.78 1ub3A1 GLU 87 H 0.04 0.42 0.29 -0.55 8.60 8.80 1ub3A1 GLU 87 HA 0.04 0.21 0.92 -0.75 4.29 4.71 1ub3A1 GLU 87 HB2 0.01 -0.14 -0.12 -0.04 2.09 1.80 1ub3A1 GLU 87 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1ub3A1 GLU 87 HG2 0.06 0.18 -0.43 -0.04 2.34 2.12 1ub3A1 GLU 87 HG3 0.06 -0.06 -0.33 -0.04 2.34 1.97 1ub3A1 VAL 88 H 0.03 0.70 0.31 -0.55 8.24 8.73 1ub3A1 VAL 88 HA 0.00 0.18 0.96 -0.75 4.13 4.51 1ub3A1 VAL 88 HB 0.02 -0.09 -0.13 -0.04 2.12 1.89 1ub3A1 VAL 88 HG13 0.02 0.00 -0.25 -0.04 0.97 0.70 1ub3A1 VAL 88 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1ub3A1 ASP 89 H -0.02 0.69 0.31 -0.55 8.40 8.84 1ub3A1 ASP 89 HA 0.02 0.18 0.84 -0.75 4.63 4.92 1ub3A1 ASP 89 HB2 -0.05 0.00 0.11 -0.04 2.71 2.73 1ub3A1 ASP 89 HB3 0.02 -0.06 -0.11 -0.04 2.70 2.52 1ub3A1 MET 90 H 0.06 0.78 0.28 -0.55 8.47 9.04 1ub3A1 MET 90 HA 0.09 0.13 0.96 -0.75 4.52 4.94 1ub3A1 MET 90 HB2 0.06 0.02 -0.04 -0.04 2.15 2.16 1ub3A1 MET 90 HB3 0.05 -0.00 -0.06 -0.04 2.03 1.98 1ub3A1 MET 90 HG2 0.06 0.20 0.07 -0.04 2.63 2.92 1ub3A1 MET 90 HG3 0.07 -0.12 -0.26 -0.04 2.56 2.21 1ub3A1 MET 90 HE3 0.06 0.00 -0.26 -0.04 2.10 1.86 1ub3A1 VAL 91 H 0.11 0.48 0.22 -0.55 8.24 8.50 1ub3A1 VAL 91 HA 0.10 0.07 0.79 -0.75 4.13 4.33 1ub3A1 VAL 91 HB 0.03 0.09 0.04 -0.04 2.12 2.24 1ub3A1 VAL 91 HG13 0.01 0.09 -0.15 -0.04 0.97 0.87 1ub3A1 VAL 91 HG23 0.12 -0.04 -0.14 -0.04 0.95 0.84 1ub3A1 LEU 92 H 0.09 0.41 0.16 -0.55 8.37 8.49 1ub3A1 LEU 92 HA 0.11 0.09 0.47 -0.75 4.35 4.26 1ub3A1 LEU 92 HB2 0.09 0.03 -0.02 -0.04 1.64 1.70 1ub3A1 LEU 92 HB3 0.10 -0.05 -0.07 -0.04 1.64 1.58 1ub3A1 LEU 92 HG 0.06 0.07 -0.14 -0.04 1.64 1.60 1ub3A1 LEU 92 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1ub3A1 LEU 92 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.83 1ub3A1 HIS 93 H 0.27 0.12 0.11 -0.55 8.41 8.36 1ub3A1 HIS 93 HA 0.09 0.30 0.57 -0.75 4.63 4.83 1ub3A1 HIS 93 HB2 0.26 0.17 0.17 -0.04 3.26 3.82 1ub3A1 HIS 93 HB3 0.16 -0.09 0.20 -0.04 3.20 3.42 1ub3A1 HIS 93 HD2 0.12 0.11 -0.00 -0.04 6.97 7.16 1ub3A1 HIS 93 HE1 -0.03 0.05 -0.01 -0.04 7.75 7.72 1ub3A1 LEU 94 H 0.01 0.38 0.13 -0.55 8.37 8.34 1ub3A1 LEU 94 HA 0.25 0.09 0.37 -0.75 4.35 4.30 1ub3A1 LEU 94 HB2 -0.06 0.02 0.08 -0.04 1.64 1.63 1ub3A1 LEU 94 HB3 0.08 0.01 0.08 -0.04 1.64 1.78 1ub3A1 LEU 94 HG 0.03 0.23 0.06 -0.04 1.64 1.92 1ub3A1 LEU 94 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1ub3A1 LEU 94 HD23 0.28 -0.03 -0.18 -0.04 0.89 0.93 1ub3A1 GLY 95 H 0.30 0.11 -0.18 -0.55 8.43 8.11 1ub3A1 GLY 95 HA2 0.09 0.17 0.54 -0.51 4.01 4.29 1ub3A1 GLY 95 HA3 0.24 0.08 0.26 -0.51 4.01 4.08 1ub3A1 ARG 96 H 0.21 0.10 -0.20 -0.55 8.46 8.02 1ub3A1 ARG 96 HA -0.23 0.11 0.47 -0.75 4.34 3.93 1ub3A1 ARG 96 HB2 -0.40 0.10 0.08 -0.04 1.90 1.64 1ub3A1 ARG 96 HB3 -0.37 0.01 0.03 -0.04 1.80 1.43 1ub3A1 ARG 96 HG2 -1.61 -0.05 -0.00 -0.04 1.67 -0.03 1ub3A1 ARG 96 HG3 -2.31 0.03 0.02 -0.04 1.67 -0.63 1ub3A1 ARG 96 HD2 -0.69 -0.02 0.04 -0.04 3.22 2.51 1ub3A1 ARG 96 HD3 -0.43 0.02 0.02 -0.04 3.22 2.79 1ub3A1 ALA 97 H 0.11 0.34 -0.29 -0.55 8.40 8.01 1ub3A1 ALA 97 HA -0.03 0.02 0.31 -0.75 4.34 3.88 1ub3A1 ALA 97 HB3 -0.06 0.04 0.01 -0.04 1.41 1.35 1ub3A1 LYS 98 H 0.20 0.52 -0.21 -0.55 8.42 8.37 1ub3A1 LYS 98 HA 0.32 0.03 0.37 -0.75 4.32 4.28 1ub3A1 LYS 98 HB2 0.13 0.07 0.18 -0.04 1.87 2.21 1ub3A1 LYS 98 HB3 0.07 0.05 0.17 -0.04 1.79 2.04 1ub3A1 LYS 98 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 1ub3A1 LYS 98 HG3 0.05 0.00 -0.14 -0.04 1.46 1.33 1ub3A1 LYS 98 HD2 0.15 -0.02 0.14 -0.04 1.69 1.92 1ub3A1 LYS 98 HD3 0.02 0.05 0.08 -0.04 1.68 1.79 1ub3A1 LYS 98 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1ub3A1 LYS 98 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 1ub3A1 ALA 99 H 0.03 0.31 -0.42 -0.55 8.40 7.77 1ub3A1 ALA 99 HA 0.01 0.08 0.48 -0.75 4.34 4.16 1ub3A1 ALA 99 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.42 1ub3A1 GLY 100 H 0.02 0.44 -0.62 -0.55 8.43 7.71 1ub3A1 GLY 100 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1ub3A1 GLY 100 HA3 0.00 0.08 0.53 -0.51 4.01 4.11 1ub3A1 ASP 101 H -0.03 0.62 -0.08 -0.55 8.40 8.37 1ub3A1 ASP 101 HA 0.00 0.13 0.60 -0.75 4.63 4.61 1ub3A1 ASP 101 HB2 -0.07 0.10 0.06 -0.04 2.71 2.77 1ub3A1 ASP 101 HB3 -0.07 -0.07 0.20 -0.04 2.70 2.72 1ub3A1 LEU 102 H 0.01 0.54 0.03 -0.55 8.37 8.40 1ub3A1 LEU 102 HA 0.01 0.05 0.33 -0.75 4.35 3.98 1ub3A1 LEU 102 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1ub3A1 LEU 102 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1ub3A1 LEU 102 HG -0.01 0.16 -0.01 -0.04 1.64 1.74 1ub3A1 LEU 102 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 1ub3A1 LEU 102 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 1ub3A1 ASP 103 H 0.03 0.13 -0.15 -0.55 8.40 7.86 1ub3A1 ASP 103 HA 0.01 0.15 0.43 -0.75 4.63 4.46 1ub3A1 ASP 103 HB2 0.04 -0.04 0.05 -0.04 2.71 2.71 1ub3A1 ASP 103 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 1ub3A1 TYR 104 H 0.14 0.13 -0.28 -0.55 8.29 7.72 1ub3A1 TYR 104 HA -0.02 0.06 0.39 -0.75 4.56 4.24 1ub3A1 TYR 104 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.05 1ub3A1 TYR 104 HB3 -0.06 0.17 0.11 -0.04 2.98 3.16 1ub3A1 TYR 104 HD2 -0.05 0.04 -0.16 -0.04 7.15 6.94 1ub3A1 TYR 104 HE2 0.02 0.01 0.02 -0.04 6.85 6.85 1ub3A1 LEU 105 H 0.14 0.38 -0.19 -0.55 8.37 8.15 1ub3A1 LEU 105 HA 0.14 -0.04 0.38 -0.75 4.35 4.07 1ub3A1 LEU 105 HB2 0.04 0.14 0.10 -0.04 1.64 1.87 1ub3A1 LEU 105 HB3 0.04 0.01 -0.05 -0.04 1.64 1.61 1ub3A1 LEU 105 HG 0.08 0.20 -0.10 -0.04 1.64 1.78 1ub3A1 LEU 105 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ub3A1 LEU 105 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.92 1ub3A1 GLU 106 H 0.02 0.58 -0.09 -0.55 8.60 8.55 1ub3A1 GLU 106 HA 0.00 0.15 0.36 -0.75 4.29 4.05 1ub3A1 GLU 106 HB2 0.00 -0.00 0.13 -0.04 2.09 2.17 1ub3A1 GLU 106 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 1ub3A1 GLU 106 HG2 -0.01 -0.02 -0.20 -0.04 2.34 2.07 1ub3A1 GLU 106 HG3 -0.00 0.11 -0.11 -0.04 2.34 2.29 1ub3A1 ALA 107 H -0.05 0.48 -0.27 -0.55 8.40 8.01 1ub3A1 ALA 107 HA -0.06 0.07 0.42 -0.75 4.34 4.02 1ub3A1 ALA 107 HB3 -0.13 0.00 0.11 -0.04 1.41 1.35 1ub3A1 GLU 108 H -0.16 0.58 -0.04 -0.55 8.60 8.42 1ub3A1 GLU 108 HA -0.11 -0.00 0.56 -0.75 4.29 3.98 1ub3A1 GLU 108 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.04 1ub3A1 GLU 108 HB3 -0.31 -0.03 0.14 -0.04 1.99 1.75 1ub3A1 GLU 108 HG2 0.01 0.13 0.20 -0.04 2.34 2.64 1ub3A1 GLU 108 HG3 0.03 0.08 -0.14 -0.04 2.34 2.28 1ub3A1 VAL 109 H -0.02 0.54 -0.15 -0.55 8.24 8.07 1ub3A1 VAL 109 HA 0.02 -0.02 0.41 -0.75 4.13 3.78 1ub3A1 VAL 109 HB 0.01 0.14 0.16 -0.04 2.12 2.39 1ub3A1 VAL 109 HG13 0.02 0.07 -0.23 -0.04 0.97 0.79 1ub3A1 VAL 109 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 1ub3A1 ARG 110 H -0.02 0.54 -0.08 -0.55 8.46 8.35 1ub3A1 ARG 110 HA 0.00 0.37 0.51 -0.75 4.34 4.46 1ub3A1 ARG 110 HB2 -0.01 0.08 0.19 -0.04 1.90 2.11 1ub3A1 ARG 110 HB3 -0.02 -0.02 0.18 -0.04 1.80 1.90 1ub3A1 ARG 110 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.54 1ub3A1 ARG 110 HG3 -0.01 -0.08 -0.18 -0.04 1.67 1.36 1ub3A1 ARG 110 HD2 -0.00 -0.07 0.00 -0.04 3.22 3.11 1ub3A1 ARG 110 HD3 0.00 -0.01 0.12 -0.04 3.22 3.29 1ub3A1 ALA 111 H -0.03 0.42 -0.25 -0.55 8.40 7.99 1ub3A1 ALA 111 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1ub3A1 ALA 111 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 1ub3A1 VAL 112 H 0.00 0.46 -0.23 -0.55 8.24 7.93 1ub3A1 VAL 112 HA 0.01 -0.04 0.41 -0.75 4.13 3.76 1ub3A1 VAL 112 HB 0.02 0.16 0.08 -0.04 2.12 2.34 1ub3A1 VAL 112 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1ub3A1 VAL 112 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1ub3A1 ARG 113 H 0.01 0.70 -0.12 -0.55 8.46 8.50 1ub3A1 ARG 113 HA 0.02 0.01 0.27 -0.75 4.34 3.89 1ub3A1 ARG 113 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1ub3A1 ARG 113 HB3 0.01 0.07 0.24 -0.04 1.80 2.08 1ub3A1 ARG 113 HG2 0.01 0.04 0.05 -0.04 1.67 1.72 1ub3A1 ARG 113 HG3 0.01 -0.06 -0.33 -0.04 1.67 1.25 1ub3A1 ARG 113 HD2 0.03 0.11 0.04 -0.04 3.22 3.35 1ub3A1 ARG 113 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 1ub3A1 GLU 114 H 0.01 0.59 -0.22 -0.55 8.60 8.43 1ub3A1 GLU 114 HA 0.01 0.07 0.46 -0.75 4.29 4.07 1ub3A1 GLU 114 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1ub3A1 GLU 114 HB3 0.00 -0.09 0.08 -0.04 1.99 1.93 1ub3A1 GLU 114 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 1ub3A1 GLU 114 HG3 0.00 0.35 0.09 -0.04 2.34 2.74 1ub3A1 ALA 115 H 0.01 0.31 -0.44 -0.55 8.40 7.73 1ub3A1 ALA 115 HA 0.01 0.01 0.60 -0.75 4.34 4.20 1ub3A1 ALA 115 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1ub3A1 VAL 116 H 0.02 0.44 -0.28 -0.55 8.24 7.87 1ub3A1 VAL 116 HA 0.02 0.14 0.79 -0.75 4.13 4.32 1ub3A1 VAL 116 HB 0.03 -0.07 0.04 -0.04 2.12 2.07 1ub3A1 VAL 116 HG13 0.02 -0.01 -0.39 -0.04 0.97 0.55 1ub3A1 VAL 116 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 1ub3A1 PRO 117 HA 0.02 0.21 0.42 -0.51 4.44 4.58 1ub3A1 PRO 117 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.21 1ub3A1 PRO 117 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1ub3A1 PRO 117 HG2 0.01 -0.05 -0.00 -0.04 2.03 1.96 1ub3A1 PRO 117 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1ub3A1 PRO 117 HD2 0.01 0.13 -0.17 -0.04 3.68 3.61 1ub3A1 PRO 117 HD3 0.01 0.27 -0.53 -0.04 3.65 3.36 1ub3A1 GLN 118 H 0.02 0.02 -0.36 -0.55 8.47 7.61 1ub3A1 GLN 118 HA 0.03 0.17 0.74 -0.75 4.36 4.54 1ub3A1 GLN 118 HB2 0.02 0.02 -0.05 -0.04 2.15 2.10 1ub3A1 GLN 118 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1ub3A1 GLN 118 HG2 0.02 0.01 -0.09 -0.04 2.40 2.30 1ub3A1 GLN 118 HG3 0.02 -0.04 -0.04 -0.04 2.39 2.28 1ub3A1 GLN 118 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1ub3A1 GLN 118 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1ub3A1 ALA 119 H 0.03 0.25 -0.24 -0.55 8.40 7.89 1ub3A1 ALA 119 HA 0.04 0.24 0.70 -0.75 4.34 4.57 1ub3A1 ALA 119 HB3 0.04 -0.02 -0.07 -0.04 1.41 1.32 1ub3A1 VAL 120 H 0.06 0.45 0.38 -0.55 8.24 8.57 1ub3A1 VAL 120 HA 0.11 0.16 0.72 -0.75 4.13 4.36 1ub3A1 VAL 120 HB 0.07 -0.08 0.14 -0.04 2.12 2.21 1ub3A1 VAL 120 HG13 0.18 -0.03 -0.21 -0.04 0.97 0.87 1ub3A1 VAL 120 HG23 0.13 0.04 -0.01 -0.04 0.95 1.07 1ub3A1 LEU 121 H 0.11 0.25 0.15 -0.55 8.37 8.33 1ub3A1 LEU 121 HA 0.06 0.23 1.02 -0.75 4.35 4.90 1ub3A1 LEU 121 HB2 0.05 0.13 -0.09 -0.04 1.64 1.69 1ub3A1 LEU 121 HB3 0.07 0.06 0.14 -0.04 1.64 1.87 1ub3A1 LEU 121 HG 0.06 -0.13 -0.39 -0.04 1.64 1.15 1ub3A1 LEU 121 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 1ub3A1 LEU 121 HD23 0.04 0.03 -0.23 -0.04 0.89 0.68 1ub3A1 LYS 122 H 0.05 0.79 0.39 -0.55 8.42 9.10 1ub3A1 LYS 122 HA 0.18 0.15 0.92 -0.75 4.32 4.81 1ub3A1 LYS 122 HB2 0.01 -0.09 0.00 -0.04 1.87 1.75 1ub3A1 LYS 122 HB3 0.06 -0.07 -0.18 -0.04 1.79 1.55 1ub3A1 LYS 122 HG2 -0.06 0.05 -0.36 -0.04 1.46 1.05 1ub3A1 LYS 122 HG3 -0.09 0.09 -0.29 -0.04 1.46 1.13 1ub3A1 LYS 122 HD2 -0.18 -0.07 -0.24 -0.04 1.69 1.16 1ub3A1 LYS 122 HD3 -0.48 -0.03 -0.26 -0.04 1.68 0.87 1ub3A1 LYS 122 HE2 -0.62 -0.01 -0.24 -0.04 2.99 2.08 1ub3A1 LYS 122 HE3 -0.75 0.08 -0.25 -0.04 2.99 2.03 1ub3A1 VAL 123 H 0.11 0.61 0.19 -0.55 8.24 8.60 1ub3A1 VAL 123 HA 0.07 0.26 1.01 -0.75 4.13 4.72 1ub3A1 VAL 123 HB 0.06 0.03 0.15 -0.04 2.12 2.32 1ub3A1 VAL 123 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 1ub3A1 VAL 123 HG23 0.06 0.02 -0.18 -0.04 0.95 0.80 1ub3A1 ILE 124 H 0.09 0.97 0.26 -0.55 8.25 9.03 1ub3A1 ILE 124 HA 0.10 0.16 0.63 -0.75 4.18 4.31 1ub3A1 ILE 124 HB 0.12 0.00 0.00 -0.04 1.89 1.98 1ub3A1 ILE 124 HG12 0.12 -0.04 -0.28 -0.04 1.49 1.25 1ub3A1 ILE 124 HG13 0.10 0.04 -0.32 -0.04 1.21 0.99 1ub3A1 ILE 124 HG23 0.13 -0.04 -0.43 -0.04 0.93 0.55 1ub3A1 ILE 124 HD13 0.24 -0.01 -0.32 -0.04 0.88 0.75 1ub3A1 LEU 125 H 0.09 0.63 0.26 -0.55 8.37 8.80 1ub3A1 LEU 125 HA 0.08 0.13 0.59 -0.75 4.35 4.40 1ub3A1 LEU 125 HB2 0.09 -0.04 0.02 -0.04 1.64 1.67 1ub3A1 LEU 125 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1ub3A1 LEU 125 HG 0.06 0.14 0.01 -0.04 1.64 1.82 1ub3A1 LEU 125 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 1ub3A1 LEU 125 HD23 0.02 -0.00 -0.29 -0.04 0.89 0.57 1ub3A1 GLU 126 H 0.13 0.09 -0.12 -0.55 8.60 8.16 1ub3A1 GLU 126 HA 0.10 -0.11 0.50 -0.75 4.29 4.02 1ub3A1 GLU 126 HB2 0.17 0.03 -0.15 -0.04 2.09 2.10 1ub3A1 GLU 126 HB3 0.36 0.20 0.17 -0.04 1.99 2.67 1ub3A1 GLU 126 HG2 0.31 0.11 0.08 -0.04 2.34 2.79 1ub3A1 GLU 126 HG3 0.04 -0.08 0.13 -0.04 2.34 2.40 1ub3A1 THR 127 H 0.12 0.52 0.13 -0.55 8.28 8.50 1ub3A1 THR 127 HA 0.31 0.10 0.23 -0.75 4.39 4.28 1ub3A1 THR 127 HB 0.09 0.03 0.03 -0.04 4.32 4.42 1ub3A1 THR 127 HG23 0.09 0.02 0.05 -0.04 1.22 1.34 1ub3A1 GLY 128 H -0.05 0.01 -0.42 -0.55 8.43 7.42 1ub3A1 GLY 128 HA2 -0.10 0.08 0.32 -0.51 4.01 3.79 1ub3A1 GLY 128 HA3 -0.25 -0.09 0.28 -0.51 4.01 3.44 1ub3A1 TYR 129 H -0.17 0.38 -0.30 -0.55 8.29 7.64 1ub3A1 TYR 129 HA -0.28 0.16 0.82 -0.75 4.56 4.52 1ub3A1 TYR 129 HB2 -1.10 0.12 0.08 -0.04 3.06 2.12 1ub3A1 TYR 129 HB3 -0.79 -0.02 0.14 -0.04 2.98 2.26 1ub3A1 TYR 129 HD2 -0.16 0.08 0.07 -0.04 7.15 7.10 1ub3A1 TYR 129 HE2 -0.08 -0.01 0.03 -0.04 6.85 6.75 1ub3A1 PHE 130 H 0.00 0.49 -0.09 -0.55 8.34 8.19 1ub3A1 PHE 130 HA 0.06 0.20 1.06 -0.75 4.62 5.19 1ub3A1 PHE 130 HB2 0.05 0.00 -0.03 -0.04 3.15 3.13 1ub3A1 PHE 130 HB3 0.05 -0.12 0.02 -0.04 3.06 2.96 1ub3A1 PHE 130 HD2 0.07 -0.00 -0.13 -0.04 7.28 7.18 1ub3A1 PHE 130 HE2 0.08 0.10 -0.07 -0.04 7.38 7.44 1ub3A1 PHE 130 HZ 0.04 -0.05 0.01 -0.04 7.32 7.27 1ub3A1 SER 131 H 0.20 0.08 0.18 -0.55 8.46 8.38 1ub3A1 SER 131 HA 0.07 0.24 0.61 -0.75 4.49 4.66 1ub3A1 SER 131 HB2 0.05 0.06 0.17 -0.04 3.95 4.19 1ub3A1 SER 131 HB3 0.07 0.11 0.12 -0.04 3.93 4.20 1ub3A1 PRO 132 HA 0.04 0.09 0.42 -0.51 4.44 4.49 1ub3A1 PRO 132 HB2 0.02 0.02 0.08 -0.04 2.28 2.37 1ub3A1 PRO 132 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1ub3A1 PRO 132 HG2 0.02 0.08 0.08 -0.04 2.03 2.18 1ub3A1 PRO 132 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1ub3A1 PRO 132 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 1ub3A1 PRO 132 HD3 0.04 0.20 0.23 -0.04 3.65 4.08 1ub3A1 GLU 133 H 0.04 0.14 -0.13 -0.55 8.60 8.10 1ub3A1 GLU 133 HA 0.02 0.13 0.40 -0.75 4.29 4.08 1ub3A1 GLU 133 HB2 0.03 -0.05 0.05 -0.04 2.09 2.09 1ub3A1 GLU 133 HB3 0.02 0.07 -0.00 -0.04 1.99 2.03 1ub3A1 GLU 133 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1ub3A1 GLU 133 HG3 0.02 0.06 0.03 -0.04 2.34 2.40 1ub3A1 GLU 134 H 0.06 0.02 -0.30 -0.55 8.60 7.84 1ub3A1 GLU 134 HA 0.00 0.10 0.43 -0.75 4.29 4.07 1ub3A1 GLU 134 HB2 0.16 -0.01 0.16 -0.04 2.09 2.36 1ub3A1 GLU 134 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 1ub3A1 GLU 134 HG2 0.07 0.09 0.04 -0.04 2.34 2.50 1ub3A1 GLU 134 HG3 0.09 -0.09 0.07 -0.04 2.34 2.37 1ub3A1 ILE 135 H 0.06 0.65 -0.12 -0.55 8.25 8.29 1ub3A1 ILE 135 HA -0.06 0.00 0.32 -0.75 4.18 3.69 1ub3A1 ILE 135 HB 0.04 0.10 0.09 -0.04 1.89 2.09 1ub3A1 ILE 135 HG12 0.14 -0.06 -0.05 -0.04 1.49 1.48 1ub3A1 ILE 135 HG13 0.16 0.13 -0.14 -0.04 1.21 1.31 1ub3A1 ILE 135 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 1ub3A1 ILE 135 HD13 0.09 0.01 -0.13 -0.04 0.88 0.82 1ub3A1 ALA 136 H 0.01 0.53 -0.25 -0.55 8.40 8.14 1ub3A1 ALA 136 HA -0.00 0.03 0.35 -0.75 4.34 3.96 1ub3A1 ALA 136 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1ub3A1 ARG 137 H -0.02 0.39 -0.21 -0.55 8.46 8.07 1ub3A1 ARG 137 HA -0.02 0.08 0.51 -0.75 4.34 4.16 1ub3A1 ARG 137 HB2 -0.03 0.10 0.16 -0.04 1.90 2.08 1ub3A1 ARG 137 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 1ub3A1 ARG 137 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.64 1ub3A1 ARG 137 HG3 -0.01 0.14 0.08 -0.04 1.67 1.83 1ub3A1 ARG 137 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1ub3A1 ARG 137 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1ub3A1 LEU 138 H -0.08 0.55 -0.11 -0.55 8.37 8.19 1ub3A1 LEU 138 HA -0.07 -0.02 0.41 -0.75 4.35 3.92 1ub3A1 LEU 138 HB2 -0.13 0.09 0.09 -0.04 1.64 1.66 1ub3A1 LEU 138 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.38 1ub3A1 LEU 138 HG -0.29 0.34 -0.09 -0.04 1.64 1.57 1ub3A1 LEU 138 HD13 -0.97 -0.02 -0.11 -0.04 0.93 -0.22 1ub3A1 LEU 138 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.52 1ub3A1 ALA 139 H -0.03 0.68 -0.13 -0.55 8.40 8.37 1ub3A1 ALA 139 HA 0.00 -0.02 0.37 -0.75 4.34 3.93 1ub3A1 ALA 139 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1ub3A1 GLU 140 H -0.01 0.48 -0.26 -0.55 8.60 8.26 1ub3A1 GLU 140 HA -0.00 0.10 0.47 -0.75 4.29 4.09 1ub3A1 GLU 140 HB2 -0.01 0.14 0.15 -0.04 2.09 2.33 1ub3A1 GLU 140 HB3 -0.01 0.04 0.20 -0.04 1.99 2.17 1ub3A1 GLU 140 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 1ub3A1 GLU 140 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.18 1ub3A1 ALA 141 H -0.01 0.51 -0.19 -0.55 8.40 8.16 1ub3A1 ALA 141 HA -0.00 -0.01 0.33 -0.75 4.34 3.91 1ub3A1 ALA 141 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1ub3A1 ALA 142 H -0.00 0.53 -0.23 -0.55 8.40 8.15 1ub3A1 ALA 142 HA 0.02 -0.02 0.36 -0.75 4.34 3.94 1ub3A1 ALA 142 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1ub3A1 ILE 143 H 0.00 0.60 -0.15 -0.55 8.25 8.15 1ub3A1 ILE 143 HA 0.01 0.10 0.40 -0.75 4.18 3.94 1ub3A1 ILE 143 HB -0.00 0.04 0.13 -0.04 1.89 2.02 1ub3A1 ILE 143 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.35 1ub3A1 ILE 143 HG13 0.00 0.09 -0.01 -0.04 1.21 1.24 1ub3A1 ILE 143 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.78 1ub3A1 ILE 143 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1ub3A1 ARG 144 H 0.00 0.46 -0.16 -0.55 8.46 8.21 1ub3A1 ARG 144 HA 0.00 0.05 0.40 -0.75 4.34 4.03 1ub3A1 ARG 144 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 1ub3A1 ARG 144 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.71 1ub3A1 ARG 144 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 1ub3A1 ARG 144 HG3 -0.00 0.08 0.07 -0.04 1.67 1.78 1ub3A1 ARG 144 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.07 1ub3A1 ARG 144 HD3 -0.00 0.02 -0.20 -0.04 3.22 3.00 1ub3A1 GLY 145 H 0.01 0.28 -0.48 -0.55 8.43 7.70 1ub3A1 GLY 145 HA2 -0.00 0.02 0.51 -0.51 4.01 4.03 1ub3A1 GLY 145 HA3 0.01 -0.09 0.32 -0.51 4.01 3.73 1ub3A1 GLY 146 H 0.01 0.39 -0.38 -0.55 8.43 7.90 1ub3A1 GLY 146 HA2 0.01 0.06 0.23 -0.51 4.01 3.81 1ub3A1 GLY 146 HA3 0.02 0.12 0.82 -0.51 4.01 4.45 1ub3A1 ALA 147 H 0.02 0.38 0.07 -0.55 8.40 8.33 1ub3A1 ALA 147 HA 0.06 -0.01 0.36 -0.75 4.34 3.99 1ub3A1 ALA 147 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.30 1ub3A1 ASP 148 H 0.11 0.54 0.44 -0.55 8.40 8.94 1ub3A1 ASP 148 HA 0.01 0.23 0.82 -0.75 4.63 4.94 1ub3A1 ASP 148 HB2 0.25 -0.05 0.15 -0.04 2.71 3.02 1ub3A1 ASP 148 HB3 0.15 -0.05 0.09 -0.04 2.70 2.85 1ub3A1 PHE 149 H 0.22 0.36 0.34 -0.55 8.34 8.71 1ub3A1 PHE 149 HA 0.02 0.35 0.87 -0.75 4.62 5.10 1ub3A1 PHE 149 HB2 0.03 -0.06 -0.09 -0.04 3.15 2.99 1ub3A1 PHE 149 HB3 0.02 -0.10 -0.28 -0.04 3.06 2.66 1ub3A1 PHE 149 HD2 0.02 -0.08 -0.48 -0.04 7.28 6.70 1ub3A1 PHE 149 HE2 0.00 0.02 -0.22 -0.04 7.38 7.15 1ub3A1 PHE 149 HZ -0.05 0.09 -0.15 -0.04 7.32 7.17 1ub3A1 LEU 150 H 0.14 0.66 0.29 -0.55 8.37 8.90 1ub3A1 LEU 150 HA 0.09 0.19 0.89 -0.75 4.35 4.77 1ub3A1 LEU 150 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 1ub3A1 LEU 150 HB3 0.05 -0.06 0.00 -0.04 1.64 1.59 1ub3A1 LEU 150 HG 0.02 0.07 -0.30 -0.04 1.64 1.39 1ub3A1 LEU 150 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1ub3A1 LEU 150 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1ub3A1 LYS 151 H 0.10 0.79 0.17 -0.55 8.42 8.92 1ub3A1 LYS 151 HA 0.10 0.33 1.00 -0.75 4.32 4.99 1ub3A1 LYS 151 HB2 0.07 0.03 -0.21 -0.04 1.87 1.71 1ub3A1 LYS 151 HB3 0.09 -0.01 -0.26 -0.04 1.79 1.56 1ub3A1 LYS 151 HG2 0.08 -0.10 -0.27 -0.04 1.46 1.14 1ub3A1 LYS 151 HG3 0.06 0.01 -0.08 -0.04 1.46 1.40 1ub3A1 LYS 151 HD2 0.01 0.03 -0.20 -0.04 1.69 1.49 1ub3A1 LYS 151 HD3 0.06 0.00 -0.24 -0.04 1.68 1.46 1ub3A1 LYS 151 HE2 0.13 0.06 -0.11 -0.04 2.99 3.03 1ub3A1 LYS 151 HE3 0.06 -0.09 -0.10 -0.04 2.99 2.82 1ub3A1 THR 152 H 0.06 0.50 0.32 -0.55 8.28 8.61 1ub3A1 THR 152 HA 0.07 0.10 0.42 -0.75 4.39 4.23 1ub3A1 THR 152 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 1ub3A1 THR 152 HG23 0.04 0.08 0.05 -0.04 1.22 1.35 1ub3A1 SER 153 H 0.07 0.24 0.05 -0.55 8.46 8.27 1ub3A1 SER 153 HA 0.08 0.06 0.91 -0.75 4.49 4.78 1ub3A1 SER 153 HB2 0.04 -0.02 -0.11 -0.04 3.95 3.82 1ub3A1 SER 153 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 1ub3A1 THR 154 H 0.08 0.12 0.18 -0.55 8.28 8.10 1ub3A1 THR 154 HA 0.32 0.24 0.57 -0.75 4.39 4.76 1ub3A1 THR 154 HB -0.25 0.07 0.06 -0.04 4.32 4.16 1ub3A1 THR 154 HG23 -0.02 0.10 0.01 -0.04 1.22 1.27 1ub3A1 GLY 155 H 0.07 0.04 -0.04 -0.55 8.43 7.95 1ub3A1 GLY 155 HA2 -0.03 -0.03 0.23 -0.51 4.01 3.67 1ub3A1 GLY 155 HA3 0.03 0.19 0.61 -0.51 4.01 4.33 1ub3A1 PHE 156 H 0.19 -0.11 -0.25 -0.55 8.34 7.61 1ub3A1 PHE 156 HA -0.04 0.27 0.82 -0.75 4.62 4.91 1ub3A1 PHE 156 HB2 -0.21 -0.05 -0.08 -0.04 3.15 2.77 1ub3A1 PHE 156 HB3 -0.10 0.04 0.08 -0.04 3.06 3.04 1ub3A1 PHE 156 HD2 0.01 0.02 -0.20 -0.04 7.28 7.08 1ub3A1 PHE 156 HE2 0.18 -0.02 -0.06 -0.04 7.38 7.45 1ub3A1 PHE 156 HZ 0.11 0.12 -0.17 -0.04 7.32 7.34 1ub3A1 GLY 157 H 0.02 -0.23 -0.03 -0.55 8.43 7.64 1ub3A1 GLY 157 HA2 -0.01 0.24 0.60 -0.51 4.01 4.33 1ub3A1 GLY 157 HA3 -0.08 -0.05 0.36 -0.51 4.01 3.73 1ub3A1 PRO 158 HA -0.15 0.10 0.38 -0.51 4.44 4.26 1ub3A1 PRO 158 HB2 -0.33 -0.06 0.05 -0.04 2.28 1.90 1ub3A1 PRO 158 HB3 -0.26 0.09 0.06 -0.04 2.02 1.87 1ub3A1 PRO 158 HG2 -1.51 0.08 -0.15 -0.04 2.03 0.41 1ub3A1 PRO 158 HG3 -0.65 0.07 0.04 -0.04 2.03 1.46 1ub3A1 PRO 158 HD2 -0.57 -0.02 0.16 -0.04 3.68 3.21 1ub3A1 PRO 158 HD3 -0.60 0.13 0.20 -0.04 3.65 3.34 1ub3A1 ARG 159 H -0.15 0.09 -0.13 -0.55 8.46 7.71 1ub3A1 ARG 159 HA -0.07 0.17 0.48 -0.75 4.34 4.17 1ub3A1 ARG 159 HB2 -0.05 -0.05 0.09 -0.04 1.90 1.84 1ub3A1 ARG 159 HB3 -0.08 0.14 -0.18 -0.04 1.80 1.64 1ub3A1 ARG 159 HG2 -0.11 -0.14 -0.09 -0.04 1.67 1.30 1ub3A1 ARG 159 HG3 -0.06 0.15 -0.25 -0.04 1.67 1.47 1ub3A1 ARG 159 HD2 -0.04 -0.00 -0.09 -0.04 3.22 3.05 1ub3A1 ARG 159 HD3 -0.06 0.04 -0.08 -0.04 3.22 3.09 1ub3A1 GLY 160 H -0.04 0.16 0.01 -0.55 8.43 8.01 1ub3A1 GLY 160 HA2 -0.02 -0.00 0.73 -0.51 4.01 4.20 1ub3A1 GLY 160 HA3 -0.03 0.14 0.20 -0.51 4.01 3.81 1ub3A1 ALA 161 H -0.01 0.43 0.19 -0.55 8.40 8.47 1ub3A1 ALA 161 HA 0.01 -0.03 0.46 -0.75 4.34 4.03 1ub3A1 ALA 161 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 1ub3A1 SER 162 H 0.01 0.12 0.24 -0.55 8.46 8.28 1ub3A1 SER 162 HA -0.01 0.26 0.82 -0.75 4.49 4.82 1ub3A1 SER 162 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1ub3A1 SER 162 HB3 -0.01 0.18 -0.02 -0.04 3.93 4.04 1ub3A1 LEU 163 H -0.00 0.25 0.13 -0.55 8.37 8.20 1ub3A1 LEU 163 HA 0.00 0.13 0.44 -0.75 4.35 4.17 1ub3A1 LEU 163 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 1ub3A1 LEU 163 HB3 -0.00 0.11 0.04 -0.04 1.64 1.75 1ub3A1 LEU 163 HG -0.01 -0.06 0.04 -0.04 1.64 1.58 1ub3A1 LEU 163 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1ub3A1 LEU 163 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 1ub3A1 GLU 164 H 0.00 0.05 -0.16 -0.55 8.60 7.95 1ub3A1 GLU 164 HA 0.01 0.15 0.41 -0.75 4.29 4.10 1ub3A1 GLU 164 HB2 0.01 -0.06 0.05 -0.04 2.09 2.04 1ub3A1 GLU 164 HB3 0.01 0.07 -0.02 -0.04 1.99 2.00 1ub3A1 GLU 164 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1ub3A1 GLU 164 HG3 0.00 0.07 0.02 -0.04 2.34 2.40 1ub3A1 ASP 165 H 0.01 0.02 -0.30 -0.55 8.40 7.58 1ub3A1 ASP 165 HA 0.03 0.08 0.35 -0.75 4.63 4.33 1ub3A1 ASP 165 HB2 0.02 0.07 0.20 -0.04 2.71 2.95 1ub3A1 ASP 165 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 1ub3A1 VAL 166 H 0.01 0.32 -0.17 -0.55 8.24 7.86 1ub3A1 VAL 166 HA 0.02 0.00 0.31 -0.75 4.13 3.71 1ub3A1 VAL 166 HB 0.01 0.11 0.13 -0.04 2.12 2.32 1ub3A1 VAL 166 HG13 0.01 0.09 -0.29 -0.04 0.97 0.73 1ub3A1 VAL 166 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1ub3A1 ALA 167 H 0.01 0.48 -0.06 -0.55 8.40 8.28 1ub3A1 ALA 167 HA 0.00 0.24 0.45 -0.75 4.34 4.28 1ub3A1 ALA 167 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1ub3A1 LEU 168 H 0.01 0.49 -0.21 -0.55 8.37 8.12 1ub3A1 LEU 168 HA 0.01 0.01 0.41 -0.75 4.35 4.03 1ub3A1 LEU 168 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 1ub3A1 LEU 168 HB3 0.02 0.10 0.18 -0.04 1.64 1.90 1ub3A1 LEU 168 HG 0.01 0.01 -0.30 -0.04 1.64 1.33 1ub3A1 LEU 168 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1ub3A1 LEU 168 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 1ub3A1 LEU 169 H 0.01 0.61 -0.06 -0.55 8.37 8.39 1ub3A1 LEU 169 HA 0.01 -0.02 0.38 -0.75 4.35 3.97 1ub3A1 LEU 169 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 1ub3A1 LEU 169 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.57 1ub3A1 LEU 169 HG 0.03 0.14 0.04 -0.04 1.64 1.81 1ub3A1 LEU 169 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 1ub3A1 LEU 169 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1ub3A1 VAL 170 H 0.00 0.59 -0.18 -0.55 8.24 8.10 1ub3A1 VAL 170 HA -0.01 0.03 0.42 -0.75 4.13 3.81 1ub3A1 VAL 170 HB -0.00 0.11 0.18 -0.04 2.12 2.36 1ub3A1 VAL 170 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1ub3A1 VAL 170 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 1ub3A1 ARG 171 H -0.00 0.58 -0.03 -0.55 8.46 8.45 1ub3A1 ARG 171 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 1ub3A1 ARG 171 HB2 -0.00 0.06 0.18 -0.04 1.90 2.10 1ub3A1 ARG 171 HB3 0.00 0.09 0.24 -0.04 1.80 2.09 1ub3A1 ARG 171 HG2 -0.00 0.01 -0.05 -0.04 1.67 1.59 1ub3A1 ARG 171 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 1ub3A1 ARG 171 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1ub3A1 ARG 171 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.13 1ub3A1 VAL 172 H -0.00 0.57 -0.08 -0.55 8.24 8.17 1ub3A1 VAL 172 HA -0.00 0.00 0.19 -0.75 4.13 3.57 1ub3A1 VAL 172 HB 0.00 0.02 0.10 -0.04 2.12 2.20 1ub3A1 VAL 172 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.83 1ub3A1 VAL 172 HG23 0.00 0.01 0.02 -0.04 0.95 0.95 1ub3A1 ALA 173 H -0.01 0.57 -0.14 -0.55 8.40 8.28 1ub3A1 ALA 173 HA -0.01 0.01 0.35 -0.75 4.34 3.93 1ub3A1 ALA 173 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 1ub3A1 GLN 174 H -0.01 0.45 -0.24 -0.55 8.47 8.12 1ub3A1 GLN 174 HA -0.01 0.02 0.33 -0.75 4.36 3.94 1ub3A1 GLN 174 HB2 -0.01 0.16 -0.16 -0.04 2.15 2.10 1ub3A1 GLN 174 HB3 -0.01 -0.09 0.24 -0.04 2.02 2.12 1ub3A1 GLN 174 HG2 -0.01 0.27 -0.09 -0.04 2.40 2.53 1ub3A1 GLN 174 HG3 -0.01 -0.09 -0.01 -0.04 2.39 2.24 1ub3A1 GLN 174 HE21 -0.01 -0.15 0.08 -0.04 6.97 6.85 1ub3A1 GLN 174 HE22 -0.01 0.64 0.22 -0.04 7.69 8.50 1ub3A1 GLY 175 H -0.03 0.13 -0.20 -0.55 8.43 7.78 1ub3A1 GLY 175 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 1ub3A1 GLY 175 HA3 -0.03 0.07 0.42 -0.51 4.01 3.97 1ub3A1 ARG 176 H -0.03 0.53 -0.49 -0.55 8.46 7.92 1ub3A1 ARG 176 HA -0.03 0.06 0.50 -0.75 4.34 4.12 1ub3A1 ARG 176 HB2 -0.02 0.09 0.10 -0.04 1.90 2.02 1ub3A1 ARG 176 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.77 1ub3A1 ARG 176 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.57 1ub3A1 ARG 176 HG3 -0.02 0.14 0.01 -0.04 1.67 1.76 1ub3A1 ARG 176 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.11 1ub3A1 ARG 176 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.10 1ub3A1 ALA 177 H -0.06 0.12 -0.22 -0.55 8.40 7.69 1ub3A1 ALA 177 HA -0.12 0.21 0.51 -0.75 4.34 4.19 1ub3A1 ALA 177 HB3 -0.05 0.00 -0.29 -0.04 1.41 1.03 1ub3A1 GLN 178 H -0.46 0.68 0.31 -0.55 8.47 8.45 1ub3A1 GLN 178 HA -0.23 0.16 0.74 -0.75 4.36 4.28 1ub3A1 GLN 178 HB2 -1.98 0.03 0.07 -0.04 2.15 0.23 1ub3A1 GLN 178 HB3 -0.58 -0.09 0.09 -0.04 2.02 1.40 1ub3A1 GLN 178 HG2 -0.24 0.02 0.01 -0.04 2.40 2.14 1ub3A1 GLN 178 HG3 -0.37 0.05 -0.05 -0.04 2.39 1.98 1ub3A1 GLN 178 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.89 1ub3A1 GLN 178 HE22 -0.27 0.06 -0.01 -0.04 7.69 7.43 1ub3A1 VAL 179 H -0.06 0.23 0.24 -0.55 8.24 8.10 1ub3A1 VAL 179 HA 0.10 0.23 1.10 -0.75 4.13 4.81 1ub3A1 VAL 179 HB 0.02 0.06 0.02 -0.04 2.12 2.19 1ub3A1 VAL 179 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.78 1ub3A1 VAL 179 HG23 -0.00 0.02 -0.28 -0.04 0.95 0.65 1ub3A1 LYS 180 H 0.19 0.72 0.29 -0.55 8.42 9.07 1ub3A1 LYS 180 HA 0.14 0.34 1.03 -0.75 4.32 5.07 1ub3A1 LYS 180 HB2 0.06 0.07 -0.18 -0.04 1.87 1.77 1ub3A1 LYS 180 HB3 0.10 -0.09 -0.04 -0.04 1.79 1.72 1ub3A1 LYS 180 HG2 0.02 -0.16 -0.47 -0.04 1.46 0.80 1ub3A1 LYS 180 HG3 -0.01 0.10 -0.45 -0.04 1.46 1.06 1ub3A1 LYS 180 HD2 -0.21 0.10 -0.27 -0.04 1.69 1.27 1ub3A1 LYS 180 HD3 -0.07 -0.05 -0.24 -0.04 1.68 1.28 1ub3A1 LYS 180 HE2 -0.02 -0.11 -0.20 -0.04 2.99 2.61 1ub3A1 LYS 180 HE3 -0.05 0.04 -0.42 -0.04 2.99 2.52 1ub3A1 ALA 181 H 0.05 0.58 0.29 -0.55 8.40 8.77 1ub3A1 ALA 181 HA 0.04 -0.03 0.81 -0.75 4.34 4.40 1ub3A1 ALA 181 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 1ub3A1 ALA 182 H 0.03 0.13 0.30 -0.55 8.40 8.31 1ub3A1 ALA 182 HA 0.01 0.34 0.91 -0.75 4.34 4.83 1ub3A1 ALA 182 HB3 0.03 0.00 -0.07 -0.04 1.41 1.34 1ub3A1 GLY 183 H -0.00 0.36 0.14 -0.55 8.43 8.38 1ub3A1 GLY 183 HA2 -0.02 0.03 0.41 -0.51 4.01 3.92 1ub3A1 GLY 183 HA3 -0.01 0.07 0.61 -0.51 4.01 4.17 1ub3A1 GLY 184 H -0.05 0.17 0.12 -0.55 8.43 8.12 1ub3A1 GLY 184 HA2 -0.05 0.08 0.30 -0.51 4.01 3.83 1ub3A1 GLY 184 HA3 -0.04 0.14 0.46 -0.51 4.01 4.06 1ub3A1 ILE 185 H -0.03 0.03 -0.39 -0.55 8.25 7.32 1ub3A1 ILE 185 HA -0.02 0.08 0.53 -0.75 4.18 4.02 1ub3A1 ILE 185 HB -0.03 -0.02 0.03 -0.04 1.89 1.83 1ub3A1 ILE 185 HG12 -0.01 0.05 -0.21 -0.04 1.49 1.27 1ub3A1 ILE 185 HG13 -0.02 -0.03 -0.31 -0.04 1.21 0.81 1ub3A1 ILE 185 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.65 1ub3A1 ILE 185 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.63 1ub3A1 ARG 186 H -0.02 0.20 0.20 -0.55 8.46 8.28 1ub3A1 ARG 186 HA -0.03 0.16 0.86 -0.75 4.34 4.57 1ub3A1 ARG 186 HB2 -0.02 0.02 0.04 -0.04 1.90 1.89 1ub3A1 ARG 186 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 1ub3A1 ARG 186 HG2 -0.03 -0.04 -0.41 -0.04 1.67 1.15 1ub3A1 ARG 186 HG3 -0.03 0.05 -0.05 -0.04 1.67 1.60 1ub3A1 ARG 186 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.17 1ub3A1 ARG 186 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1ub3A1 ASP 187 H -0.02 0.03 0.08 -0.55 8.40 7.94 1ub3A1 ASP 187 HA -0.02 0.37 0.84 -0.75 4.63 5.07 1ub3A1 ASP 187 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.75 1ub3A1 ASP 187 HB3 -0.01 0.15 -0.10 -0.04 2.70 2.70 1ub3A1 ARG 188 H -0.01 0.32 0.12 -0.55 8.46 8.35 1ub3A1 ARG 188 HA -0.00 0.10 0.41 -0.75 4.34 4.09 1ub3A1 ARG 188 HB2 -0.00 0.35 0.22 -0.04 1.90 2.43 1ub3A1 ARG 188 HB3 -0.00 -0.08 0.16 -0.04 1.80 1.84 1ub3A1 ARG 188 HG2 0.00 -0.08 -0.20 -0.04 1.67 1.36 1ub3A1 ARG 188 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1ub3A1 ARG 188 HD2 0.01 0.25 0.09 -0.04 3.22 3.54 1ub3A1 ARG 188 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 1ub3A1 GLU 189 H -0.01 0.10 -0.13 -0.55 8.60 8.03 1ub3A1 GLU 189 HA -0.00 0.15 0.38 -0.75 4.29 4.06 1ub3A1 GLU 189 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.02 1ub3A1 GLU 189 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 1ub3A1 GLU 189 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1ub3A1 GLU 189 HG3 -0.00 0.07 0.02 -0.04 2.34 2.39 1ub3A1 THR 190 H -0.01 0.07 -0.25 -0.55 8.28 7.54 1ub3A1 THR 190 HA -0.01 0.08 0.40 -0.75 4.39 4.10 1ub3A1 THR 190 HB -0.01 0.01 0.10 -0.04 4.32 4.37 1ub3A1 THR 190 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 1ub3A1 ALA 191 H -0.01 0.46 -0.19 -0.55 8.40 8.12 1ub3A1 ALA 191 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 1ub3A1 ALA 191 HB3 -0.00 0.06 -0.00 -0.04 1.41 1.42 1ub3A1 LEU 192 H -0.01 0.53 -0.21 -0.55 8.37 8.12 1ub3A1 LEU 192 HA -0.03 0.06 0.40 -0.75 4.35 4.03 1ub3A1 LEU 192 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 1ub3A1 LEU 192 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1ub3A1 LEU 192 HG -0.00 0.26 0.07 -0.04 1.64 1.92 1ub3A1 LEU 192 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1ub3A1 LEU 192 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1ub3A1 ARG 193 H -0.01 0.40 -0.21 -0.55 8.46 8.08 1ub3A1 ARG 193 HA -0.01 0.06 0.40 -0.75 4.34 4.03 1ub3A1 ARG 193 HB2 -0.01 0.10 0.18 -0.04 1.90 2.14 1ub3A1 ARG 193 HB3 -0.01 -0.08 -0.01 -0.04 1.80 1.65 1ub3A1 ARG 193 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1ub3A1 ARG 193 HG3 -0.01 0.16 0.04 -0.04 1.67 1.82 1ub3A1 ARG 193 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1ub3A1 ARG 193 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 1ub3A1 MET 194 H -0.01 0.52 -0.17 -0.55 8.47 8.26 1ub3A1 MET 194 HA -0.01 -0.05 0.38 -0.75 4.52 4.08 1ub3A1 MET 194 HB2 -0.01 0.22 0.10 -0.04 2.15 2.42 1ub3A1 MET 194 HB3 -0.00 -0.08 -0.03 -0.04 2.03 1.88 1ub3A1 MET 194 HG2 -0.01 0.18 -0.03 -0.04 2.63 2.73 1ub3A1 MET 194 HG3 -0.01 -0.07 -0.12 -0.04 2.56 2.33 1ub3A1 MET 194 HE3 -0.01 -0.01 -0.29 -0.04 2.10 1.75 1ub3A1 LEU 195 H -0.04 0.47 -0.16 -0.55 8.37 8.10 1ub3A1 LEU 195 HA -0.06 0.24 0.49 -0.75 4.35 4.26 1ub3A1 LEU 195 HB2 -0.08 0.03 0.10 -0.04 1.64 1.64 1ub3A1 LEU 195 HB3 -0.16 0.05 0.01 -0.04 1.64 1.49 1ub3A1 LEU 195 HG -0.07 0.08 -0.02 -0.04 1.64 1.59 1ub3A1 LEU 195 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 1ub3A1 LEU 195 HD23 -0.17 -0.00 -0.20 -0.04 0.89 0.48 1ub3A1 LYS 196 H -0.03 0.45 -0.23 -0.55 8.42 8.06 1ub3A1 LYS 196 HA -0.03 0.05 0.40 -0.75 4.32 3.99 1ub3A1 LYS 196 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 1ub3A1 LYS 196 HB3 -0.02 0.08 0.17 -0.04 1.79 1.99 1ub3A1 LYS 196 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.26 1ub3A1 LYS 196 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 1ub3A1 LYS 196 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1ub3A1 LYS 196 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1ub3A1 LYS 196 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1ub3A1 LYS 196 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ub3A1 ALA 197 H -0.02 0.34 -0.31 -0.55 8.40 7.86 1ub3A1 ALA 197 HA -0.01 0.04 0.45 -0.75 4.34 4.06 1ub3A1 ALA 197 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1ub3A1 GLY 198 H -0.02 0.37 -0.54 -0.55 8.43 7.69 1ub3A1 GLY 198 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 1ub3A1 GLY 198 HA3 -0.01 0.13 0.89 -0.51 4.01 4.50 1ub3A1 ALA 199 H -0.01 0.30 0.10 -0.55 8.40 8.24 1ub3A1 ALA 199 HA 0.03 0.04 0.56 -0.75 4.34 4.22 1ub3A1 ALA 199 HB3 0.02 -0.04 -0.05 -0.04 1.41 1.30 1ub3A1 SER 200 H 0.10 0.41 0.42 -0.55 8.46 8.84 1ub3A1 SER 200 HA 0.04 0.22 0.91 -0.75 4.49 4.90 1ub3A1 SER 200 HB2 0.10 0.03 0.15 -0.04 3.95 4.19 1ub3A1 SER 200 HB3 0.02 0.04 0.07 -0.04 3.93 4.03 1ub3A1 ARG 201 H 0.14 0.19 0.25 -0.55 8.46 8.49 1ub3A1 ARG 201 HA 0.08 0.41 0.80 -0.75 4.34 4.88 1ub3A1 ARG 201 HB2 0.09 0.07 -0.25 -0.04 1.90 1.77 1ub3A1 ARG 201 HB3 -0.01 -0.18 -0.08 -0.04 1.80 1.49 1ub3A1 ARG 201 HG2 -0.24 -0.09 -0.21 -0.04 1.67 1.09 1ub3A1 ARG 201 HG3 -0.05 -0.05 -0.12 -0.04 1.67 1.40 1ub3A1 ARG 201 HD2 -0.04 -0.08 -0.32 -0.04 3.22 2.74 1ub3A1 ARG 201 HD3 -0.13 0.19 -0.06 -0.04 3.22 3.17 1ub3A1 LEU 202 H 0.03 0.76 0.35 -0.55 8.37 8.97 1ub3A1 LEU 202 HA 0.01 0.25 1.06 -0.75 4.35 4.91 1ub3A1 LEU 202 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1ub3A1 LEU 202 HB3 -0.00 -0.08 -0.08 -0.04 1.64 1.44 1ub3A1 LEU 202 HG 0.03 0.11 -0.32 -0.04 1.64 1.41 1ub3A1 LEU 202 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 1ub3A1 LEU 202 HD23 0.00 0.01 -0.12 -0.04 0.89 0.73 1ub3A1 GLY 203 H -0.00 0.66 0.30 -0.55 8.43 8.84 1ub3A1 GLY 203 HA2 -0.04 0.29 0.91 -0.51 4.01 4.66 1ub3A1 GLY 203 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.74 1ub3A1 THR 204 H -0.07 0.66 0.25 -0.55 8.28 8.57 1ub3A1 THR 204 HA -0.05 -0.03 0.68 -0.75 4.39 4.23 1ub3A1 THR 204 HB -0.04 0.08 -0.23 -0.04 4.32 4.10 1ub3A1 THR 204 HG23 -0.08 0.02 -0.25 -0.04 1.22 0.87 1ub3A1 SER 205 H -0.06 0.14 0.18 -0.55 8.46 8.17 1ub3A1 SER 205 HA -0.16 0.37 0.87 -0.75 4.49 4.81 1ub3A1 SER 205 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.90 1ub3A1 SER 205 HB3 -0.09 0.07 0.21 -0.04 3.93 4.08 1ub3A1 SER 206 H -0.05 0.05 -0.20 -0.55 8.46 7.72 1ub3A1 SER 206 HA -0.01 0.21 0.78 -0.75 4.49 4.72 1ub3A1 SER 206 HB2 -0.04 0.16 0.11 -0.04 3.95 4.14 1ub3A1 SER 206 HB3 -0.03 0.05 0.19 -0.04 3.93 4.10 1ub3A1 GLY 207 H 0.03 0.25 -0.48 -0.55 8.43 7.68 1ub3A1 GLY 207 HA2 -0.25 0.06 0.21 -0.51 4.01 3.52 1ub3A1 GLY 207 HA3 -0.71 0.13 0.21 -0.51 4.01 3.13 1ub3A1 VAL 208 H -0.04 0.12 -0.23 -0.55 8.24 7.54 1ub3A1 VAL 208 HA -0.29 0.12 0.35 -0.75 4.13 3.55 1ub3A1 VAL 208 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 1ub3A1 VAL 208 HG13 -0.20 0.02 -0.10 -0.04 0.97 0.65 1ub3A1 VAL 208 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 1ub3A1 ALA 209 H -0.05 0.09 -0.21 -0.55 8.40 7.69 1ub3A1 ALA 209 HA -0.05 0.12 0.41 -0.75 4.34 4.07 1ub3A1 ALA 209 HB3 -0.03 0.01 0.10 -0.04 1.41 1.46 1ub3A1 LEU 210 H -0.04 0.35 -0.33 -0.55 8.37 7.81 1ub3A1 LEU 210 HA -0.01 -0.15 0.31 -0.75 4.35 3.74 1ub3A1 LEU 210 HB2 -0.03 0.16 -0.01 -0.04 1.64 1.72 1ub3A1 LEU 210 HB3 0.01 -0.00 -0.18 -0.04 1.64 1.44 1ub3A1 LEU 210 HG -0.01 -0.12 -0.48 -0.04 1.64 0.99 1ub3A1 LEU 210 HD13 -0.03 0.01 -0.46 -0.04 0.93 0.40 1ub3A1 LEU 210 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.57 1ub3A1 VAL 211 H -0.04 0.27 -0.27 -0.55 8.24 7.65 1ub3A1 VAL 211 HA 0.01 0.16 0.99 -0.75 4.13 4.54 1ub3A1 VAL 211 HB 0.03 -0.00 0.06 -0.04 2.12 2.16 1ub3A1 VAL 211 HG13 0.14 -0.02 -0.14 -0.04 0.97 0.91 1ub3A1 VAL 211 HG23 -0.18 0.06 -0.04 -0.04 0.95 0.75 1ub3A1 ALA 212 H -0.12 0.57 0.00 -0.55 8.40 8.31 1ub3A1 ALA 212 HA -0.01 0.23 0.79 -0.75 4.34 4.60 1ub3A1 ALA 212 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29