============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 6 0.840 28.302 28.068 43.283 -99.200 -91.000 PHE 22 1.000 22.281 39.929 36.417 -99.200 -91.000 TYR 49 0.840 7.766 46.021 31.135 -99.200 -91.000 PHE 52 1.000 14.518 43.511 31.937 -99.200 -91.000 PHE 53 1.000 10.458 39.975 30.122 -99.200 -91.000 HIS 60 0.900 20.489 30.327 24.953 -99.200 -91.000 TYR 65 0.840 11.325 36.861 34.274 -99.200 -91.000 TRP 75 1.040 -4.001 43.308 32.720 -99.200 -91.000 TRP6 75 1.020 -4.225 41.061 33.458 -99.200 -91.000 TYR 77 0.840 6.261 41.114 34.851 -99.200 -91.000 HIS 88 0.900 15.009 31.773 24.559 -99.200 -91.000 HIS 94 0.900 3.071 39.435 40.792 -99.200 -91.000 PHE 97 1.000 3.699 25.819 40.966 -99.200 -91.000 PHE 99 1.000 8.067 21.852 41.712 -99.200 -91.000 TRP 100 1.040 14.810 27.514 38.858 -99.200 -91.000 TRP6 100 1.020 15.959 29.293 39.922 -99.200 -91.000 TYR 104 0.840 17.325 24.421 45.590 -99.200 -91.000 HIS 122 0.900 -5.469 48.366 35.586 -99.200 -91.000 TYR 127 0.840 -0.293 42.730 43.582 -99.200 -91.000 TRP 130 1.040 -6.422 41.197 51.420 -99.200 -91.000 TRP6 130 1.020 -7.503 40.036 49.657 -99.200 -91.000 TYR 134 0.840 -6.735 33.269 47.853 -99.200 -91.000 TRP 140 1.040 0.814 26.580 53.395 -99.200 -91.000 TRP6 140 1.020 2.878 26.241 54.500 -99.200 -91.000 TYR 145 0.840 8.546 19.540 45.600 -99.200 -91.000 PHE 149 1.000 8.211 31.815 49.767 -99.200 -91.000 PHE 151 1.000 8.034 37.577 49.413 -99.200 -91.000 HIS 152 0.900 10.235 46.448 44.940 -99.200 -91.000 TYR 155 0.840 11.094 44.825 62.340 -99.200 -91.000 HIS 156 0.900 17.087 40.661 59.965 -99.200 -91.000 HIS 165 0.900 6.889 44.982 61.886 -99.200 -91.000 HIS 169 0.900 2.338 36.136 59.903 -99.200 -91.000 HIS 174 0.900 4.248 29.672 52.544 -99.200 -91.000 HIS 188 0.900 24.782 37.111 53.618 -99.200 -91.000 TRP 194 1.040 21.493 33.669 52.886 -99.200 -91.000 TRP6 194 1.020 22.378 32.923 50.819 -99.200 -91.000 TYR 206 0.840 27.571 41.107 39.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uf3A1 ARG 2 HA -0.00 -0.06 0.25 -0.75 4.34 3.77 1uf3A1 ARG 2 HB2 0.00 -0.08 0.04 -0.04 1.90 1.82 1uf3A1 ARG 2 HB3 -0.02 0.11 0.03 -0.04 1.80 1.88 1uf3A1 ARG 2 HG2 -0.01 0.04 0.08 -0.04 1.67 1.74 1uf3A1 ARG 2 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 1uf3A1 ARG 2 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.15 1uf3A1 ARG 2 HD3 -0.06 0.09 0.08 -0.04 3.22 3.29 1uf3A1 ARG 3 H 0.00 0.11 0.12 -0.55 8.46 8.13 1uf3A1 ARG 3 HA 0.02 0.13 0.78 -0.75 4.34 4.52 1uf3A1 ARG 3 HB2 0.02 0.07 0.10 -0.04 1.90 2.04 1uf3A1 ARG 3 HB3 0.03 -0.12 0.18 -0.04 1.80 1.85 1uf3A1 ARG 3 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1uf3A1 ARG 3 HG3 0.01 0.00 -0.11 -0.04 1.67 1.53 1uf3A1 ARG 3 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 1uf3A1 ARG 3 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1uf3A1 THR 4 H 0.04 0.04 0.11 -0.55 8.28 7.91 1uf3A1 THR 4 HA 0.09 0.02 0.22 -0.75 4.39 3.96 1uf3A1 THR 4 HB 0.11 0.12 -0.13 -0.04 4.32 4.39 1uf3A1 THR 4 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.14 1uf3A1 VAL 5 H 0.21 0.60 0.19 -0.55 8.24 8.69 1uf3A1 VAL 5 HA 0.01 0.09 0.68 -0.75 4.13 4.16 1uf3A1 VAL 5 HB 0.27 0.06 0.11 -0.04 2.12 2.52 1uf3A1 VAL 5 HG13 -0.02 -0.02 -0.35 -0.04 0.97 0.53 1uf3A1 VAL 5 HG23 -0.13 0.02 -0.01 -0.04 0.95 0.79 1uf3A1 ARG 6 H 0.02 0.07 0.23 -0.55 8.46 8.23 1uf3A1 ARG 6 HA -0.08 0.20 0.92 -0.75 4.34 4.63 1uf3A1 ARG 6 HB2 -0.04 0.06 -0.07 -0.04 1.90 1.81 1uf3A1 ARG 6 HB3 -0.08 0.05 0.09 -0.04 1.80 1.82 1uf3A1 ARG 6 HG2 -1.26 -0.01 -0.18 -0.04 1.67 0.18 1uf3A1 ARG 6 HG3 -0.31 -0.14 0.09 -0.04 1.67 1.27 1uf3A1 ARG 6 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 1uf3A1 ARG 6 HD3 0.05 0.06 -0.03 -0.04 3.22 3.26 1uf3A1 TYR 7 H 0.09 0.09 0.24 -0.55 8.29 8.16 1uf3A1 TYR 7 HA 0.05 0.44 1.13 -0.75 4.56 5.42 1uf3A1 TYR 7 HB2 -0.00 0.00 0.09 -0.04 3.06 3.11 1uf3A1 TYR 7 HB3 0.02 0.04 -0.07 -0.04 2.98 2.94 1uf3A1 TYR 7 HD2 0.03 0.06 -0.10 -0.04 7.15 7.09 1uf3A1 TYR 7 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.77 1uf3A1 ILE 8 H 0.14 0.54 0.26 -0.55 8.25 8.64 1uf3A1 ILE 8 HA 0.04 0.22 1.02 -0.75 4.18 4.71 1uf3A1 ILE 8 HB 0.10 -0.07 0.02 -0.04 1.89 1.90 1uf3A1 ILE 8 HG12 0.11 0.05 -0.29 -0.04 1.49 1.33 1uf3A1 ILE 8 HG13 0.06 -0.10 -0.61 -0.04 1.21 0.52 1uf3A1 ILE 8 HG23 0.17 0.01 -0.43 -0.04 0.93 0.64 1uf3A1 ILE 8 HD13 0.16 0.01 -0.22 -0.04 0.88 0.79 1uf3A1 LEU 9 H 0.04 0.73 0.35 -0.55 8.37 8.95 1uf3A1 LEU 9 HA 0.14 0.15 0.85 -0.75 4.35 4.73 1uf3A1 LEU 9 HB2 -0.07 -0.05 0.12 -0.04 1.64 1.59 1uf3A1 LEU 9 HB3 -0.08 0.04 0.24 -0.04 1.64 1.80 1uf3A1 LEU 9 HG -0.45 -0.02 -0.15 -0.04 1.64 0.99 1uf3A1 LEU 9 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.79 1uf3A1 LEU 9 HD23 -0.67 0.03 -0.07 -0.04 0.89 0.14 1uf3A1 ALA 10 H 0.27 0.73 0.45 -0.55 8.40 9.31 1uf3A1 ALA 10 HA 0.28 0.36 1.07 -0.75 4.34 5.30 1uf3A1 ALA 10 HB3 0.09 -0.03 -0.06 -0.04 1.41 1.37 1uf3A1 THR 11 H 0.05 0.54 0.38 -0.55 8.28 8.71 1uf3A1 THR 11 HA 0.00 0.09 0.33 -0.75 4.39 4.06 1uf3A1 THR 11 HB -0.20 0.12 -0.17 -0.04 4.32 4.02 1uf3A1 THR 11 HG23 -0.69 -0.01 -0.26 -0.04 1.22 0.21 1uf3A1 SER 12 H -0.06 0.32 0.24 -0.55 8.46 8.41 1uf3A1 SER 12 HA -0.01 0.24 0.96 -0.75 4.49 4.92 1uf3A1 SER 12 HB2 -0.03 -0.01 0.19 -0.04 3.95 4.05 1uf3A1 SER 12 HB3 -0.03 0.07 -0.09 -0.04 3.93 3.84 1uf3A1 ASN 13 H 0.02 0.59 -0.06 -0.55 8.53 8.54 1uf3A1 ASN 13 HA 0.00 0.02 -0.02 -0.75 4.76 4.01 1uf3A1 ASN 13 HB2 0.03 0.06 0.07 -0.04 2.88 3.00 1uf3A1 ASN 13 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.71 1uf3A1 ASN 13 HD21 -0.00 0.00 0.04 -0.04 7.03 7.03 1uf3A1 ASN 13 HD22 -0.00 -0.04 0.11 -0.04 7.74 7.77 1uf3A1 PRO 14 HA -0.02 -0.07 0.30 -0.51 4.44 4.14 1uf3A1 PRO 14 HB2 0.12 0.02 -0.11 -0.04 2.28 2.28 1uf3A1 PRO 14 HB3 -0.00 0.01 -0.08 -0.04 2.02 1.90 1uf3A1 PRO 14 HG2 0.04 0.20 0.12 -0.04 2.03 2.35 1uf3A1 PRO 14 HG3 0.27 0.01 -0.11 -0.04 2.03 2.15 1uf3A1 PRO 14 HD2 -0.00 0.03 -0.19 -0.04 3.68 3.48 1uf3A1 PRO 14 HD3 -0.01 0.09 -0.42 -0.04 3.65 3.28 1uf3A1 GLY 16 HA2 -0.04 -0.03 0.19 -0.51 4.01 3.61 1uf3A1 GLY 16 HA3 -0.08 -0.09 0.35 -0.51 4.01 3.69 1uf3A1 ASP 17 H 0.01 0.61 0.04 -0.55 8.40 8.50 1uf3A1 ASP 17 HA -0.01 0.01 0.62 -0.75 4.63 4.50 1uf3A1 ASP 17 HB2 -0.01 0.16 0.27 -0.04 2.71 3.09 1uf3A1 ASP 17 HB3 0.00 -0.00 0.24 -0.04 2.70 2.89 1uf3A1 LEU 18 H -0.01 0.37 0.25 -0.55 8.37 8.43 1uf3A1 LEU 18 HA -0.06 0.10 0.33 -0.75 4.35 3.98 1uf3A1 LEU 18 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 1uf3A1 LEU 18 HB3 -0.04 0.04 0.00 -0.04 1.64 1.59 1uf3A1 LEU 18 HG -0.00 0.24 0.06 -0.04 1.64 1.90 1uf3A1 LEU 18 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1uf3A1 LEU 18 HD23 0.02 0.01 -0.16 -0.04 0.89 0.71 1uf3A1 GLU 19 H -0.02 0.09 -0.12 -0.55 8.60 8.02 1uf3A1 GLU 19 HA -0.02 0.14 0.48 -0.75 4.29 4.14 1uf3A1 GLU 19 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1uf3A1 GLU 19 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 1uf3A1 GLU 19 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1uf3A1 GLU 19 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1uf3A1 ALA 20 H -0.01 0.07 -0.26 -0.55 8.40 7.67 1uf3A1 ALA 20 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1uf3A1 ALA 20 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1uf3A1 LEU 21 H -0.03 0.46 -0.14 -0.55 8.37 8.11 1uf3A1 LEU 21 HA -0.02 0.03 0.29 -0.75 4.35 3.90 1uf3A1 LEU 21 HB2 -0.15 0.04 -0.02 -0.04 1.64 1.47 1uf3A1 LEU 21 HB3 -0.16 0.04 0.06 -0.04 1.64 1.53 1uf3A1 LEU 21 HG -0.24 0.03 -0.31 -0.04 1.64 1.08 1uf3A1 LEU 21 HD13 -0.23 -0.01 -0.09 -0.04 0.93 0.57 1uf3A1 LEU 21 HD23 -1.15 0.01 -0.08 -0.04 0.89 -0.37 1uf3A1 GLU 22 H -0.04 0.49 -0.33 -0.55 8.60 8.17 1uf3A1 GLU 22 HA -0.05 0.07 0.34 -0.75 4.29 3.90 1uf3A1 GLU 22 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 1uf3A1 GLU 22 HB3 -0.03 0.06 0.10 -0.04 1.99 2.08 1uf3A1 GLU 22 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.10 1uf3A1 GLU 22 HG3 -0.04 0.02 0.04 -0.04 2.34 2.32 1uf3A1 LYS 23 H 0.00 0.39 -0.23 -0.55 8.42 8.03 1uf3A1 LYS 23 HA -0.03 0.03 0.44 -0.75 4.32 4.01 1uf3A1 LYS 23 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 1uf3A1 LYS 23 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1uf3A1 LYS 23 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 1uf3A1 LYS 23 HG3 -0.00 0.14 0.10 -0.04 1.46 1.65 1uf3A1 LYS 23 HD2 0.02 -0.10 -0.04 -0.04 1.69 1.52 1uf3A1 LYS 23 HD3 0.02 0.24 0.10 -0.04 1.68 2.01 1uf3A1 LYS 23 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1uf3A1 LYS 23 HE3 0.01 -0.08 -0.03 -0.04 2.99 2.84 1uf3A1 PHE 24 H 0.10 0.61 -0.21 -0.55 8.34 8.29 1uf3A1 PHE 24 HA -0.26 -0.02 0.28 -0.75 4.62 3.87 1uf3A1 PHE 24 HB2 -0.09 -0.04 -0.01 -0.04 3.15 2.97 1uf3A1 PHE 24 HB3 -0.10 0.17 0.14 -0.04 3.06 3.23 1uf3A1 PHE 24 HD2 -0.18 0.01 -0.16 -0.04 7.28 6.91 1uf3A1 PHE 24 HE2 0.02 0.03 -0.20 -0.04 7.38 7.19 1uf3A1 PHE 24 HZ 0.04 0.06 -0.43 -0.04 7.32 6.95 1uf3A1 VAL 25 H 0.01 0.62 -0.13 -0.55 8.24 8.20 1uf3A1 VAL 25 HA -0.26 0.02 0.38 -0.75 4.13 3.50 1uf3A1 VAL 25 HB -0.06 0.06 0.10 -0.04 2.12 2.18 1uf3A1 VAL 25 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 1uf3A1 VAL 25 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.88 1uf3A1 LYS 26 H -0.10 0.47 -0.29 -0.55 8.42 7.96 1uf3A1 LYS 26 HA -0.09 0.07 0.43 -0.75 4.32 3.98 1uf3A1 LYS 26 HB2 -0.06 0.08 0.11 -0.04 1.87 1.96 1uf3A1 LYS 26 HB3 -0.06 -0.09 0.13 -0.04 1.79 1.73 1uf3A1 LYS 26 HG2 -0.05 -0.02 -0.00 -0.04 1.46 1.35 1uf3A1 LYS 26 HG3 -0.05 0.33 0.09 -0.04 1.46 1.79 1uf3A1 LYS 26 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1uf3A1 LYS 26 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1uf3A1 LYS 26 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1uf3A1 LYS 26 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1uf3A1 LEU 27 H -0.26 0.42 -0.70 -0.55 8.37 7.28 1uf3A1 LEU 27 HA -0.14 0.03 0.55 -0.75 4.35 4.04 1uf3A1 LEU 27 HB2 -0.48 0.18 0.02 -0.04 1.64 1.33 1uf3A1 LEU 27 HB3 -0.27 -0.13 -0.02 -0.04 1.64 1.17 1uf3A1 LEU 27 HG -0.29 0.33 0.05 -0.04 1.64 1.69 1uf3A1 LEU 27 HD13 -1.05 -0.03 -0.11 -0.04 0.93 -0.30 1uf3A1 LEU 27 HD23 -0.11 -0.04 -0.10 -0.04 0.89 0.60 1uf3A1 ALA 28 H -0.25 0.42 -0.14 -0.55 8.40 7.89 1uf3A1 ALA 28 HA -0.16 -0.09 0.36 -0.75 4.34 3.68 1uf3A1 ALA 28 HB3 -0.16 0.06 0.06 -0.04 1.41 1.33 1uf3A1 PRO 29 HA -0.06 0.11 0.44 -0.51 4.44 4.42 1uf3A1 PRO 29 HB2 -0.05 -0.01 -0.02 -0.04 2.28 2.16 1uf3A1 PRO 29 HB3 -0.04 0.01 0.06 -0.04 2.02 2.00 1uf3A1 PRO 29 HG2 -0.05 0.01 0.03 -0.04 2.03 1.98 1uf3A1 PRO 29 HG3 -0.05 0.12 0.02 -0.04 2.03 2.09 1uf3A1 PRO 29 HD2 -0.09 0.22 -0.21 -0.04 3.68 3.56 1uf3A1 PRO 29 HD3 -0.10 0.22 0.08 -0.04 3.65 3.81 1uf3A1 ASP 30 H -0.07 0.24 -0.30 -0.55 8.40 7.72 1uf3A1 ASP 30 HA -0.04 0.03 0.44 -0.75 4.63 4.30 1uf3A1 ASP 30 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.71 1uf3A1 ASP 30 HB3 -0.05 0.11 0.11 -0.04 2.70 2.82 1uf3A1 THR 31 H -0.08 0.48 -0.16 -0.55 8.28 7.97 1uf3A1 THR 31 HA -0.06 0.09 0.60 -0.75 4.39 4.26 1uf3A1 THR 31 HB -0.04 -0.08 0.02 -0.04 4.32 4.18 1uf3A1 THR 31 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1uf3A1 GLY 32 H -0.07 0.48 -0.13 -0.55 8.43 8.16 1uf3A1 GLY 32 HA2 -0.06 0.05 0.31 -0.51 4.01 3.81 1uf3A1 GLY 32 HA3 -0.09 0.04 0.64 -0.51 4.01 4.09 1uf3A1 ALA 33 H -0.06 0.05 -0.15 -0.55 8.40 7.69 1uf3A1 ALA 33 HA 0.06 -0.09 0.25 -0.75 4.34 3.81 1uf3A1 ALA 33 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 1uf3A1 ASP 34 H 0.03 0.48 0.41 -0.55 8.40 8.77 1uf3A1 ASP 34 HA -0.06 0.21 0.85 -0.75 4.63 4.88 1uf3A1 ASP 34 HB2 -0.05 -0.07 0.21 -0.04 2.71 2.76 1uf3A1 ASP 34 HB3 -0.06 0.08 0.15 -0.04 2.70 2.83 1uf3A1 ALA 35 H -0.12 0.17 0.32 -0.55 8.40 8.23 1uf3A1 ALA 35 HA -0.35 0.34 0.58 -0.75 4.34 4.15 1uf3A1 ALA 35 HB3 -0.99 -0.00 -0.08 -0.04 1.41 0.29 1uf3A1 ILE 36 H -0.10 0.62 0.29 -0.55 8.25 8.51 1uf3A1 ILE 36 HA 0.11 0.28 1.04 -0.75 4.18 4.86 1uf3A1 ILE 36 HB 0.11 0.06 0.06 -0.04 1.89 2.08 1uf3A1 ILE 36 HG12 -0.08 -0.02 -0.02 -0.04 1.49 1.33 1uf3A1 ILE 36 HG13 -0.06 -0.02 -0.43 -0.04 1.21 0.66 1uf3A1 ILE 36 HG23 0.34 -0.02 -0.25 -0.04 0.93 0.96 1uf3A1 ILE 36 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.69 1uf3A1 ALA 37 H 0.25 0.67 0.33 -0.55 8.40 9.10 1uf3A1 ALA 37 HA 0.28 0.27 0.97 -0.75 4.34 5.11 1uf3A1 ALA 37 HB3 0.20 -0.03 -0.06 -0.04 1.41 1.48 1uf3A1 LEU 38 H 0.25 0.73 0.34 -0.55 8.37 9.15 1uf3A1 LEU 38 HA 0.10 0.31 1.05 -0.75 4.35 5.06 1uf3A1 LEU 38 HB2 0.23 0.05 -0.28 -0.04 1.64 1.59 1uf3A1 LEU 38 HB3 0.33 -0.03 -0.02 -0.04 1.64 1.88 1uf3A1 LEU 38 HG -0.01 0.04 -0.16 -0.04 1.64 1.47 1uf3A1 LEU 38 HD13 0.13 -0.01 -0.18 -0.04 0.93 0.83 1uf3A1 LEU 38 HD23 0.18 -0.02 -0.52 -0.04 0.89 0.48 1uf3A1 ILE 39 H 0.05 0.58 0.37 -0.55 8.25 8.70 1uf3A1 ILE 39 HA 0.09 0.04 0.82 -0.75 4.18 4.37 1uf3A1 ILE 39 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 1uf3A1 ILE 39 HG12 0.03 0.03 -0.17 -0.04 1.49 1.33 1uf3A1 ILE 39 HG13 -0.01 0.06 -0.34 -0.04 1.21 0.89 1uf3A1 ILE 39 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 1uf3A1 ILE 39 HD13 0.02 0.03 -0.21 -0.04 0.88 0.68 1uf3A1 GLY 40 H 0.06 0.31 0.04 -0.55 8.43 8.29 1uf3A1 GLY 40 HA2 -0.02 0.12 0.05 -0.51 4.01 3.65 1uf3A1 GLY 40 HA3 -0.05 -0.23 0.31 -0.51 4.01 3.53 1uf3A1 ASN 41 H 0.04 0.13 0.16 -0.55 8.53 8.32 1uf3A1 ASN 41 HA -0.12 -0.20 0.45 -0.75 4.76 4.14 1uf3A1 ASN 41 HB2 -0.06 0.15 0.05 -0.04 2.88 2.98 1uf3A1 ASN 41 HB3 -0.11 0.06 -0.07 -0.04 2.79 2.64 1uf3A1 ASN 41 HD21 -0.08 0.04 0.05 -0.04 7.03 7.01 1uf3A1 ASN 41 HD22 -0.03 0.12 0.07 -0.04 7.74 7.87 1uf3A1 LEU 42 H -0.16 0.04 0.10 -0.55 8.37 7.80 1uf3A1 LEU 42 HA -0.26 0.20 0.30 -0.75 4.35 3.83 1uf3A1 LEU 42 HB2 -0.27 -0.06 0.07 -0.04 1.64 1.35 1uf3A1 LEU 42 HB3 -1.37 0.09 0.01 -0.04 1.64 0.33 1uf3A1 LEU 42 HG -0.26 0.11 -0.15 -0.04 1.64 1.30 1uf3A1 LEU 42 HD13 -0.04 -0.05 -0.09 -0.04 0.93 0.71 1uf3A1 LEU 42 HD23 -0.23 0.02 -0.11 -0.04 0.89 0.52 1uf3A1 PRO 44 HA -0.08 -0.10 0.18 -0.51 4.44 3.94 1uf3A1 PRO 44 HB2 -0.07 -0.13 -0.04 -0.04 2.28 2.00 1uf3A1 PRO 44 HB3 -0.06 0.00 0.06 -0.04 2.02 1.98 1uf3A1 PRO 44 HG2 -0.07 0.01 0.04 -0.04 2.03 1.97 1uf3A1 PRO 44 HG3 -0.07 0.06 -0.00 -0.04 2.03 1.98 1uf3A1 PRO 44 HD2 -0.15 -0.09 0.09 -0.04 3.68 3.49 1uf3A1 PRO 44 HD3 -0.14 0.23 0.64 -0.04 3.65 4.34 1uf3A1 LYS 45 H -0.06 0.05 0.14 -0.55 8.42 8.00 1uf3A1 LYS 45 HA -0.03 0.41 0.57 -0.75 4.32 4.51 1uf3A1 LYS 45 HB2 -0.05 -0.07 0.24 -0.04 1.87 1.95 1uf3A1 LYS 45 HB3 -0.04 -0.11 0.18 -0.04 1.79 1.78 1uf3A1 LYS 45 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 1uf3A1 LYS 45 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.24 1uf3A1 LYS 45 HD2 -0.02 0.18 0.18 -0.04 1.69 1.99 1uf3A1 LYS 45 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.61 1uf3A1 LYS 45 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1uf3A1 LYS 45 HE3 -0.02 0.04 -0.12 -0.04 2.99 2.85 1uf3A1 ALA 46 H -0.04 -0.06 -0.24 -0.55 8.40 7.52 1uf3A1 ALA 46 HA -0.01 0.05 0.33 -0.75 4.34 3.95 1uf3A1 ALA 46 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 1uf3A1 ALA 47 H -0.07 0.26 -0.31 -0.55 8.40 7.73 1uf3A1 ALA 47 HA -0.06 -0.10 0.39 -0.75 4.34 3.81 1uf3A1 ALA 47 HB3 -0.24 0.01 0.02 -0.04 1.41 1.15 1uf3A1 LYS 48 H -0.02 0.01 0.19 -0.55 8.42 8.05 1uf3A1 LYS 48 HA 0.11 0.33 0.85 -0.75 4.32 4.86 1uf3A1 LYS 48 HB2 0.03 -0.09 0.07 -0.04 1.87 1.85 1uf3A1 LYS 48 HB3 0.06 -0.12 0.19 -0.04 1.79 1.87 1uf3A1 LYS 48 HG2 0.04 0.16 -0.01 -0.04 1.46 1.61 1uf3A1 LYS 48 HG3 0.02 0.12 -0.06 -0.04 1.46 1.49 1uf3A1 LYS 48 HD2 0.02 -0.04 0.02 -0.04 1.69 1.66 1uf3A1 LYS 48 HD3 0.03 -0.06 0.05 -0.04 1.68 1.66 1uf3A1 LYS 48 HE2 0.02 -0.04 0.02 -0.04 2.99 2.96 1uf3A1 LYS 48 HE3 0.03 0.04 0.03 -0.04 2.99 3.05 1uf3A1 SER 49 H 0.11 0.21 0.14 -0.55 8.46 8.38 1uf3A1 SER 49 HA 0.22 0.09 0.31 -0.75 4.49 4.35 1uf3A1 SER 49 HB2 0.08 -0.04 0.16 -0.04 3.95 4.11 1uf3A1 SER 49 HB3 0.09 0.07 0.02 -0.04 3.93 4.08 1uf3A1 ARG 50 H 0.06 0.12 -0.11 -0.55 8.46 7.98 1uf3A1 ARG 50 HA 0.06 0.08 0.34 -0.75 4.34 4.07 1uf3A1 ARG 50 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 1uf3A1 ARG 50 HB3 0.04 0.03 0.09 -0.04 1.80 1.92 1uf3A1 ARG 50 HG2 0.03 -0.09 -0.01 -0.04 1.67 1.56 1uf3A1 ARG 50 HG3 0.01 0.03 -0.14 -0.04 1.67 1.54 1uf3A1 ARG 50 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1uf3A1 ARG 50 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 1uf3A1 ASP 51 H 0.02 0.37 -0.35 -0.55 8.40 7.90 1uf3A1 ASP 51 HA -0.05 0.08 0.51 -0.75 4.63 4.42 1uf3A1 ASP 51 HB2 -0.24 0.13 0.09 -0.04 2.71 2.66 1uf3A1 ASP 51 HB3 -0.20 0.05 0.02 -0.04 2.70 2.53 1uf3A1 TYR 52 H 0.07 0.37 -0.06 -0.55 8.29 8.13 1uf3A1 TYR 52 HA -0.26 0.03 0.38 -0.75 4.56 3.95 1uf3A1 TYR 52 HB2 0.01 0.14 0.09 -0.04 3.06 3.26 1uf3A1 TYR 52 HB3 -0.04 0.01 -0.03 -0.04 2.98 2.87 1uf3A1 TYR 52 HD2 -0.23 0.02 -0.22 -0.04 7.15 6.68 1uf3A1 TYR 52 HE2 -0.12 0.02 -0.19 -0.04 6.85 6.52 1uf3A1 ALA 53 H 0.14 0.40 -0.26 -0.55 8.40 8.13 1uf3A1 ALA 53 HA 0.24 0.07 0.33 -0.75 4.34 4.22 1uf3A1 ALA 53 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 1uf3A1 ALA 54 H 0.04 0.34 -0.25 -0.55 8.40 7.99 1uf3A1 ALA 54 HA 0.03 0.05 0.42 -0.75 4.34 4.08 1uf3A1 ALA 54 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1uf3A1 PHE 55 H 0.06 0.47 -0.18 -0.55 8.34 8.14 1uf3A1 PHE 55 HA -0.13 -0.00 0.36 -0.75 4.62 4.08 1uf3A1 PHE 55 HB2 -0.29 0.03 0.06 -0.04 3.15 2.91 1uf3A1 PHE 55 HB3 -0.50 0.12 0.16 -0.04 3.06 2.80 1uf3A1 PHE 55 HD2 -0.55 0.03 -0.22 -0.04 7.28 6.50 1uf3A1 PHE 55 HE2 -0.17 0.04 -0.16 -0.04 7.38 7.05 1uf3A1 PHE 55 HZ -0.10 0.01 -0.15 -0.04 7.32 7.04 1uf3A1 PHE 56 H 0.04 0.67 -0.07 -0.55 8.34 8.42 1uf3A1 PHE 56 HA 0.01 0.01 0.38 -0.75 4.62 4.27 1uf3A1 PHE 56 HB2 0.07 0.07 0.08 -0.04 3.15 3.33 1uf3A1 PHE 56 HB3 0.03 0.01 -0.01 -0.04 3.06 3.05 1uf3A1 PHE 56 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.05 1uf3A1 PHE 56 HE2 -0.48 -0.01 -0.17 -0.04 7.38 6.68 1uf3A1 PHE 56 HZ -0.26 -0.07 -0.11 -0.04 7.32 6.84 1uf3A1 ARG 57 H 0.10 0.45 -0.31 -0.55 8.46 8.15 1uf3A1 ARG 57 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1uf3A1 ARG 57 HB2 0.05 0.05 0.11 -0.04 1.90 2.07 1uf3A1 ARG 57 HB3 0.01 0.09 0.13 -0.04 1.80 2.00 1uf3A1 ARG 57 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.51 1uf3A1 ARG 57 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 1uf3A1 ARG 57 HD2 0.04 0.01 -0.01 -0.04 3.22 3.23 1uf3A1 ARG 57 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 1uf3A1 ILE 58 H -0.06 0.43 -0.21 -0.55 8.25 7.85 1uf3A1 ILE 58 HA -0.07 0.04 0.44 -0.75 4.18 3.84 1uf3A1 ILE 58 HB -0.19 0.14 0.15 -0.04 1.89 1.95 1uf3A1 ILE 58 HG12 -0.06 -0.03 0.01 -0.04 1.49 1.38 1uf3A1 ILE 58 HG13 -0.05 -0.01 0.01 -0.04 1.21 1.12 1uf3A1 ILE 58 HG23 -0.14 -0.01 -0.26 -0.04 0.93 0.47 1uf3A1 ILE 58 HD13 -0.07 -0.00 -0.03 -0.04 0.88 0.74 1uf3A1 LEU 59 H -0.15 0.46 -0.11 -0.55 8.37 8.02 1uf3A1 LEU 59 HA -0.08 0.02 0.32 -0.75 4.35 3.86 1uf3A1 LEU 59 HB2 -0.19 0.04 0.03 -0.04 1.64 1.48 1uf3A1 LEU 59 HB3 0.08 0.09 -0.05 -0.04 1.64 1.71 1uf3A1 LEU 59 HG -0.02 -0.06 -0.11 -0.04 1.64 1.40 1uf3A1 LEU 59 HD13 0.26 -0.00 -0.20 -0.04 0.93 0.95 1uf3A1 LEU 59 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 1uf3A1 SER 60 H -0.08 0.54 -0.33 -0.55 8.46 8.05 1uf3A1 SER 60 HA -0.26 0.02 0.32 -0.75 4.49 3.81 1uf3A1 SER 60 HB2 -1.01 -0.06 0.08 -0.04 3.95 2.93 1uf3A1 SER 60 HB3 -0.22 0.12 0.11 -0.04 3.93 3.91 1uf3A1 GLU 61 H -0.11 0.35 -0.58 -0.55 8.60 7.71 1uf3A1 GLU 61 HA -0.05 0.01 0.38 -0.75 4.29 3.88 1uf3A1 GLU 61 HB2 -0.04 0.12 0.02 -0.04 2.09 2.15 1uf3A1 GLU 61 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 1uf3A1 GLU 61 HG2 -0.05 0.13 0.07 -0.04 2.34 2.44 1uf3A1 GLU 61 HG3 -0.04 -0.05 0.08 -0.04 2.34 2.30 1uf3A1 ALA 62 H -0.08 0.40 -0.32 -0.55 8.40 7.86 1uf3A1 ALA 62 HA -0.01 0.03 0.35 -0.75 4.34 3.95 1uf3A1 ALA 62 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.32 1uf3A1 HIS 63 H -0.16 0.23 -0.27 -0.55 8.41 7.66 1uf3A1 HIS 63 HA 0.05 -0.02 0.27 -0.75 4.63 4.17 1uf3A1 HIS 63 HB2 -0.01 0.23 -0.08 -0.04 3.26 3.36 1uf3A1 HIS 63 HB3 0.01 -0.08 0.24 -0.04 3.20 3.33 1uf3A1 HIS 63 HD2 0.07 -0.05 0.03 -0.04 6.97 6.98 1uf3A1 HIS 63 HE1 0.06 -0.09 -0.00 -0.04 7.75 7.68 1uf3A1 LEU 64 H -0.01 0.16 -0.13 -0.55 8.37 7.84 1uf3A1 LEU 64 HA -0.04 0.18 0.67 -0.75 4.35 4.40 1uf3A1 LEU 64 HB2 -0.06 -0.14 -0.24 -0.04 1.64 1.16 1uf3A1 LEU 64 HB3 -0.12 0.11 -0.17 -0.04 1.64 1.41 1uf3A1 LEU 64 HG -0.03 0.18 -0.43 -0.04 1.64 1.32 1uf3A1 LEU 64 HD13 -0.08 -0.06 -0.29 -0.04 0.93 0.45 1uf3A1 LEU 64 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.80 1uf3A1 PRO 65 HA -0.05 0.24 0.51 -0.51 4.44 4.63 1uf3A1 PRO 65 HB2 -1.11 -0.08 0.16 -0.04 2.28 1.21 1uf3A1 PRO 65 HB3 -0.68 0.01 0.14 -0.04 2.02 1.45 1uf3A1 PRO 65 HG2 -0.36 0.01 0.17 -0.04 2.03 1.81 1uf3A1 PRO 65 HG3 -0.17 0.00 0.14 -0.04 2.03 1.96 1uf3A1 PRO 65 HD2 -0.25 0.46 0.36 -0.04 3.68 4.21 1uf3A1 PRO 65 HD3 -0.12 0.09 0.22 -0.04 3.65 3.80 1uf3A1 THR 66 H 0.16 0.64 0.38 -0.55 8.28 8.90 1uf3A1 THR 66 HA 0.22 0.18 0.93 -0.75 4.39 4.98 1uf3A1 THR 66 HB 0.19 0.01 -0.16 -0.04 4.32 4.32 1uf3A1 THR 66 HG23 0.37 -0.06 -0.25 -0.04 1.22 1.24 1uf3A1 ALA 67 H 0.36 0.53 0.37 -0.55 8.40 9.12 1uf3A1 ALA 67 HA -0.24 0.59 1.12 -0.75 4.34 5.07 1uf3A1 ALA 67 HB3 -0.05 -0.04 -0.04 -0.04 1.41 1.23 1uf3A1 TYR 68 H -0.42 0.47 0.35 -0.55 8.29 8.15 1uf3A1 TYR 68 HA 0.11 0.23 0.78 -0.75 4.56 4.92 1uf3A1 TYR 68 HB2 0.24 -0.10 -0.01 -0.04 3.06 3.15 1uf3A1 TYR 68 HB3 0.22 0.04 -0.02 -0.04 2.98 3.18 1uf3A1 TYR 68 HD2 0.29 -0.06 -0.35 -0.04 7.15 7.00 1uf3A1 TYR 68 HE2 0.00 -0.01 -0.21 -0.04 6.85 6.59 1uf3A1 VAL 69 H 0.20 0.48 0.33 -0.55 8.24 8.70 1uf3A1 VAL 69 HA 0.17 0.10 0.72 -0.75 4.13 4.37 1uf3A1 VAL 69 HB 0.05 -0.09 0.04 -0.04 2.12 2.08 1uf3A1 VAL 69 HG13 0.01 0.04 -0.33 -0.04 0.97 0.65 1uf3A1 VAL 69 HG23 0.06 0.01 -0.24 -0.04 0.95 0.74 1uf3A1 PRO 70 HA -0.34 0.04 0.71 -0.51 4.44 4.34 1uf3A1 PRO 70 HB2 -0.66 0.09 0.13 -0.04 2.28 1.80 1uf3A1 PRO 70 HB3 -1.83 0.08 0.11 -0.04 2.02 0.34 1uf3A1 PRO 70 HG2 -0.67 -0.05 -0.03 -0.04 2.03 1.25 1uf3A1 PRO 70 HG3 -0.86 0.13 0.05 -0.04 2.03 1.30 1uf3A1 PRO 70 HD2 -0.34 0.01 0.24 -0.04 3.68 3.55 1uf3A1 PRO 70 HD3 -0.20 0.21 0.16 -0.04 3.65 3.78 1uf3A1 GLY 71 H -0.25 0.01 0.26 -0.55 8.43 7.91 1uf3A1 GLY 71 HA2 -0.31 0.28 0.82 -0.51 4.01 4.29 1uf3A1 GLY 71 HA3 -0.27 -0.00 0.31 -0.51 4.01 3.54 1uf3A1 PRO 72 HA -0.24 0.16 0.58 -0.51 4.44 4.43 1uf3A1 PRO 72 HB2 -0.19 0.05 0.04 -0.04 2.28 2.14 1uf3A1 PRO 72 HB3 -0.18 0.09 0.15 -0.04 2.02 2.04 1uf3A1 PRO 72 HG2 -0.32 0.11 0.01 -0.04 2.03 1.79 1uf3A1 PRO 72 HG3 -0.33 0.05 -0.17 -0.04 2.03 1.53 1uf3A1 PRO 72 HD2 -0.64 0.11 0.15 -0.04 3.68 3.26 1uf3A1 PRO 72 HD3 -1.58 0.18 0.13 -0.04 3.65 2.33 1uf3A1 GLN 73 H -0.20 0.01 -0.28 -0.55 8.47 7.46 1uf3A1 GLN 73 HA -0.11 0.28 0.81 -0.75 4.36 4.58 1uf3A1 GLN 73 HB2 -0.11 -0.04 0.03 -0.04 2.15 2.00 1uf3A1 GLN 73 HB3 -0.08 -0.07 0.11 -0.04 2.02 1.94 1uf3A1 GLN 73 HG2 -0.08 0.11 0.03 -0.04 2.40 2.42 1uf3A1 GLN 73 HG3 -0.10 -0.03 -0.05 -0.04 2.39 2.17 1uf3A1 GLN 73 HE21 -0.04 0.06 0.02 -0.04 6.97 6.96 1uf3A1 GLN 73 HE22 -0.05 0.01 0.01 -0.04 7.69 7.61 1uf3A1 ASP 74 H -0.19 0.26 -0.34 -0.55 8.40 7.59 1uf3A1 ASP 74 HA 0.04 0.22 0.42 -0.75 4.63 4.56 1uf3A1 ASP 74 HB2 -0.32 0.07 0.19 -0.04 2.71 2.61 1uf3A1 ASP 74 HB3 -0.27 0.07 0.17 -0.04 2.70 2.63 1uf3A1 ALA 75 H -0.06 0.58 -0.34 -0.55 8.40 8.05 1uf3A1 ALA 75 HA -0.14 0.03 0.47 -0.75 4.34 3.95 1uf3A1 ALA 75 HB3 -0.12 0.01 -0.48 -0.04 1.41 0.78 1uf3A1 PRO 76 HA -0.18 0.31 0.57 -0.51 4.44 4.63 1uf3A1 PRO 76 HB2 -0.04 -0.13 0.13 -0.04 2.28 2.20 1uf3A1 PRO 76 HB3 0.02 0.05 0.27 -0.04 2.02 2.31 1uf3A1 PRO 76 HG2 0.07 -0.18 0.11 -0.04 2.03 1.98 1uf3A1 PRO 76 HG3 0.11 0.04 0.14 -0.04 2.03 2.28 1uf3A1 PRO 76 HD2 0.05 0.17 0.49 -0.04 3.68 4.34 1uf3A1 PRO 76 HD3 0.04 0.14 0.25 -0.04 3.65 4.05 1uf3A1 ILE 77 H -0.43 0.60 0.34 -0.55 8.25 8.21 1uf3A1 ILE 77 HA -0.25 0.19 0.48 -0.75 4.18 3.85 1uf3A1 ILE 77 HB -0.41 0.05 0.22 -0.04 1.89 1.70 1uf3A1 ILE 77 HG12 -0.45 0.04 -0.00 -0.04 1.49 1.04 1uf3A1 ILE 77 HG13 -0.44 -0.04 -0.14 -0.04 1.21 0.55 1uf3A1 ILE 77 HG23 -1.36 0.01 0.07 -0.04 0.93 -0.38 1uf3A1 ILE 77 HD13 -0.11 0.01 0.05 -0.04 0.88 0.79 1uf3A1 TRP 78 H -0.32 0.10 -0.17 -0.55 7.97 7.04 1uf3A1 TRP 78 HA -0.01 0.09 0.36 -0.75 4.62 4.31 1uf3A1 TRP 78 HB2 -0.01 0.02 0.01 -0.04 3.23 3.20 1uf3A1 TRP 78 HB3 -0.00 0.05 0.06 -0.04 3.23 3.30 1uf3A1 TRP 78 HD1 -0.01 0.00 0.02 -0.04 7.22 7.20 1uf3A1 TRP 78 HE1 0.08 0.01 0.00 -0.04 10.20 10.25 1uf3A1 TRP 78 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.52 1uf3A1 TRP 78 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.44 1uf3A1 TRP 78 HZ3 0.02 0.06 -0.03 -0.04 7.13 7.14 1uf3A1 TRP 78 HH2 0.03 0.05 -0.02 -0.04 7.19 7.21 1uf3A1 GLU 79 H 0.05 0.40 -0.32 -0.55 8.60 8.17 1uf3A1 GLU 79 HA 0.06 0.06 0.53 -0.75 4.29 4.19 1uf3A1 GLU 79 HB2 -0.03 0.19 -0.03 -0.04 2.09 2.18 1uf3A1 GLU 79 HB3 0.06 -0.10 -0.08 -0.04 1.99 1.82 1uf3A1 GLU 79 HG2 0.09 -0.04 0.00 -0.04 2.34 2.35 1uf3A1 GLU 79 HG3 0.08 0.05 0.03 -0.04 2.34 2.46 1uf3A1 TYR 80 H -0.18 0.33 -0.08 -0.55 8.29 7.81 1uf3A1 TYR 80 HA -0.89 0.01 0.38 -0.75 4.56 3.31 1uf3A1 TYR 80 HB2 -0.67 -0.03 0.07 -0.04 3.06 2.39 1uf3A1 TYR 80 HB3 -0.31 0.17 0.19 -0.04 2.98 2.98 1uf3A1 TYR 80 HD2 -0.12 0.02 -0.02 -0.04 7.15 6.98 1uf3A1 TYR 80 HE2 0.10 0.04 -0.11 -0.04 6.85 6.84 1uf3A1 LEU 81 H 0.04 0.59 -0.09 -0.55 8.37 8.36 1uf3A1 LEU 81 HA -0.26 0.04 0.29 -0.75 4.35 3.67 1uf3A1 LEU 81 HB2 0.07 0.08 0.06 -0.04 1.64 1.81 1uf3A1 LEU 81 HB3 0.23 0.01 0.04 -0.04 1.64 1.88 1uf3A1 LEU 81 HG 0.09 -0.00 -0.06 -0.04 1.64 1.62 1uf3A1 LEU 81 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1uf3A1 LEU 81 HD23 0.31 -0.00 -0.05 -0.04 0.89 1.10 1uf3A1 ARG 82 H 0.05 0.49 -0.23 -0.55 8.46 8.21 1uf3A1 ARG 82 HA 0.03 0.07 0.46 -0.75 4.34 4.14 1uf3A1 ARG 82 HB2 0.08 0.08 0.17 -0.04 1.90 2.20 1uf3A1 ARG 82 HB3 0.05 0.00 0.14 -0.04 1.80 1.95 1uf3A1 ARG 82 HG2 0.03 -0.02 -0.14 -0.04 1.67 1.50 1uf3A1 ARG 82 HG3 0.02 -0.00 0.08 -0.04 1.67 1.73 1uf3A1 ARG 82 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 1uf3A1 ARG 82 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 1uf3A1 GLU 83 H 0.01 0.50 -0.12 -0.55 8.60 8.44 1uf3A1 GLU 83 HA 0.08 0.03 0.48 -0.75 4.29 4.13 1uf3A1 GLU 83 HB2 0.24 0.11 0.04 -0.04 2.09 2.45 1uf3A1 GLU 83 HB3 0.39 -0.02 -0.14 -0.04 1.99 2.17 1uf3A1 GLU 83 HG2 0.10 0.10 0.09 -0.04 2.34 2.58 1uf3A1 GLU 83 HG3 0.21 0.03 0.06 -0.04 2.34 2.60 1uf3A1 ALA 84 H -0.16 0.44 -0.24 -0.55 8.40 7.89 1uf3A1 ALA 84 HA -0.99 0.06 0.45 -0.75 4.34 3.10 1uf3A1 ALA 84 HB3 -0.38 0.02 0.05 -0.04 1.41 1.06 1uf3A1 ALA 85 H -0.12 0.52 -0.11 -0.55 8.40 8.15 1uf3A1 ALA 85 HA -0.07 0.05 0.34 -0.75 4.34 3.91 1uf3A1 ALA 85 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 1uf3A1 ASN 86 H -0.04 0.45 -0.22 -0.55 8.53 8.18 1uf3A1 ASN 86 HA -0.01 0.01 0.36 -0.75 4.76 4.37 1uf3A1 ASN 86 HB2 0.03 0.06 0.14 -0.04 2.88 3.07 1uf3A1 ASN 86 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 1uf3A1 ASN 86 HD21 0.04 -0.08 -0.09 -0.04 7.03 6.86 1uf3A1 ASN 86 HD22 0.06 -0.05 -0.04 -0.04 7.74 7.67 1uf3A1 VAL 87 H -0.08 0.47 -0.10 -0.55 8.24 7.98 1uf3A1 VAL 87 HA 0.04 0.01 0.44 -0.75 4.13 3.87 1uf3A1 VAL 87 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 1uf3A1 VAL 87 HG13 -0.33 0.05 -0.04 -0.04 0.97 0.60 1uf3A1 VAL 87 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1uf3A1 GLU 88 H -0.09 0.49 -0.31 -0.55 8.60 8.15 1uf3A1 GLU 88 HA 0.01 0.24 0.25 -0.75 4.29 4.04 1uf3A1 GLU 88 HB2 -0.07 0.04 0.05 -0.04 2.09 2.07 1uf3A1 GLU 88 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.91 1uf3A1 GLU 88 HG2 -0.03 0.14 0.04 -0.04 2.34 2.46 1uf3A1 GLU 88 HG3 -0.10 -0.02 0.03 -0.04 2.34 2.20 1uf3A1 LEU 89 H -0.01 0.31 -0.46 -0.55 8.37 7.66 1uf3A1 LEU 89 HA -0.02 0.03 0.47 -0.75 4.35 4.09 1uf3A1 LEU 89 HB2 -0.00 0.12 0.15 -0.04 1.64 1.87 1uf3A1 LEU 89 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 1uf3A1 LEU 89 HG -0.02 0.32 0.08 -0.04 1.64 1.98 1uf3A1 LEU 89 HD13 -0.00 -0.04 0.01 -0.04 0.93 0.85 1uf3A1 LEU 89 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1uf3A1 VAL 90 H 0.01 0.23 -0.15 -0.55 8.24 7.77 1uf3A1 VAL 90 HA -0.06 0.20 0.90 -0.75 4.13 4.41 1uf3A1 VAL 90 HB -0.12 -0.02 0.10 -0.04 2.12 2.03 1uf3A1 VAL 90 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 1uf3A1 VAL 90 HG23 0.04 0.02 0.00 -0.04 0.95 0.98 1uf3A1 HIS 91 H 0.06 0.36 -0.25 -0.55 8.41 8.03 1uf3A1 HIS 91 HA -0.02 0.13 0.76 -0.75 4.63 4.74 1uf3A1 HIS 91 HB2 -0.03 0.17 0.15 -0.04 3.26 3.51 1uf3A1 HIS 91 HB3 -0.04 -0.06 0.16 -0.04 3.20 3.22 1uf3A1 HIS 91 HD2 -0.02 -0.06 -0.08 -0.04 6.97 6.77 1uf3A1 HIS 91 HE1 -0.30 -0.00 0.01 -0.04 7.75 7.42 1uf3A1 PRO 92 HA 0.01 0.19 0.50 -0.51 4.44 4.63 1uf3A1 PRO 92 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 1uf3A1 PRO 92 HB3 -0.00 0.11 0.11 -0.04 2.02 2.19 1uf3A1 PRO 92 HG2 0.01 -0.01 -0.06 -0.04 2.03 1.93 1uf3A1 PRO 92 HG3 -0.01 0.00 -0.00 -0.04 2.03 1.98 1uf3A1 PRO 92 HD2 -0.05 0.14 -0.16 -0.04 3.68 3.57 1uf3A1 PRO 92 HD3 -0.03 0.15 -0.47 -0.04 3.65 3.25 1uf3A1 GLU 93 H 0.06 0.04 -0.66 -0.55 8.60 7.49 1uf3A1 GLU 93 HA 0.06 0.12 0.41 -0.75 4.29 4.12 1uf3A1 GLU 93 HB2 0.02 -0.02 -0.14 -0.04 2.09 1.91 1uf3A1 GLU 93 HB3 0.04 -0.02 -0.09 -0.04 1.99 1.88 1uf3A1 GLU 93 HG2 0.05 0.11 -0.09 -0.04 2.34 2.37 1uf3A1 GLU 93 HG3 0.04 -0.05 -0.27 -0.04 2.34 2.02 1uf3A1 ARG 95 HA -0.18 -0.15 0.26 -0.75 4.34 3.51 1uf3A1 ARG 95 HB2 -0.06 0.06 -0.25 -0.04 1.90 1.61 1uf3A1 ARG 95 HB3 -0.11 0.00 -0.02 -0.04 1.80 1.63 1uf3A1 ARG 95 HG2 -0.17 -0.01 -0.21 -0.04 1.67 1.24 1uf3A1 ARG 95 HG3 -0.20 -0.07 -0.66 -0.04 1.67 0.69 1uf3A1 ARG 95 HD2 -0.15 -0.04 -0.04 -0.04 3.22 2.95 1uf3A1 ARG 95 HD3 -0.12 0.02 -0.02 -0.04 3.22 3.06 1uf3A1 ASN 96 H -0.19 0.12 0.06 -0.55 8.53 7.98 1uf3A1 ASN 96 HA -0.19 0.11 0.63 -0.75 4.76 4.56 1uf3A1 ASN 96 HB2 0.20 -0.04 0.04 -0.04 2.88 3.04 1uf3A1 ASN 96 HB3 -0.04 0.03 0.15 -0.04 2.79 2.89 1uf3A1 ASN 96 HD21 0.13 0.04 -0.04 -0.04 7.03 7.11 1uf3A1 ASN 96 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 1uf3A1 VAL 97 H -0.09 0.48 0.25 -0.55 8.24 8.33 1uf3A1 VAL 97 HA -0.15 0.23 0.60 -0.75 4.13 4.06 1uf3A1 VAL 97 HB -0.19 -0.00 -0.06 -0.04 2.12 1.83 1uf3A1 VAL 97 HG13 -0.25 0.06 -0.31 -0.04 0.97 0.43 1uf3A1 VAL 97 HG23 -0.15 -0.01 -0.23 -0.04 0.95 0.52 1uf3A1 HIS 98 H 0.13 0.08 -0.20 -0.55 8.41 7.87 1uf3A1 HIS 98 HA -0.09 -0.03 0.26 -0.75 4.63 4.02 1uf3A1 HIS 98 HB2 0.04 -0.07 0.16 -0.04 3.26 3.36 1uf3A1 HIS 98 HB3 0.08 0.05 0.10 -0.04 3.20 3.39 1uf3A1 HIS 98 HD2 -0.04 0.02 -0.06 -0.04 6.97 6.84 1uf3A1 HIS 98 HE1 -0.26 0.18 -0.09 -0.04 7.75 7.54 1uf3A1 GLU 99 H -0.33 0.55 0.41 -0.55 8.60 8.68 1uf3A1 GLU 99 HA -0.32 0.02 0.47 -0.75 4.29 3.70 1uf3A1 GLU 99 HB2 -0.28 0.15 0.15 -0.04 2.09 2.06 1uf3A1 GLU 99 HB3 -0.27 -0.03 0.22 -0.04 1.99 1.87 1uf3A1 GLU 99 HG2 -0.76 -0.02 0.01 -0.04 2.34 1.53 1uf3A1 GLU 99 HG3 -1.49 -0.14 -0.43 -0.04 2.34 0.25 1uf3A1 THR 100 H -0.16 0.43 -0.59 -0.55 8.28 7.40 1uf3A1 THR 100 HA -0.04 0.15 0.81 -0.75 4.39 4.55 1uf3A1 THR 100 HB -0.12 -0.01 -0.23 -0.04 4.32 3.92 1uf3A1 THR 100 HG23 -0.16 -0.01 -0.18 -0.04 1.22 0.83 1uf3A1 PHE 101 H -0.48 0.22 0.22 -0.55 8.34 7.74 1uf3A1 PHE 101 HA -0.28 0.28 0.91 -0.75 4.62 4.77 1uf3A1 PHE 101 HB2 -0.39 0.08 0.08 -0.04 3.15 2.88 1uf3A1 PHE 101 HB3 -0.28 -0.01 -0.32 -0.04 3.06 2.41 1uf3A1 PHE 101 HD2 -0.46 0.00 -0.21 -0.04 7.28 6.57 1uf3A1 PHE 101 HE2 -0.19 -0.03 -0.08 -0.04 7.38 7.04 1uf3A1 PHE 101 HZ -0.06 -0.03 -0.05 -0.04 7.32 7.14 1uf3A1 THR 102 H -0.23 0.66 0.42 -0.55 8.28 8.58 1uf3A1 THR 102 HA -0.34 0.07 0.52 -0.75 4.39 3.89 1uf3A1 THR 102 HB -0.23 0.06 -0.11 -0.04 4.32 4.00 1uf3A1 THR 102 HG23 -0.25 0.01 -0.21 -0.04 1.22 0.73 1uf3A1 PHE 103 H 0.12 0.19 0.19 -0.55 8.34 8.29 1uf3A1 PHE 103 HA -0.03 0.33 1.25 -0.75 4.62 5.41 1uf3A1 PHE 103 HB2 0.05 -0.05 0.09 -0.04 3.15 3.20 1uf3A1 PHE 103 HB3 0.05 0.05 -0.01 -0.04 3.06 3.11 1uf3A1 PHE 103 HD2 -0.10 0.04 -0.10 -0.04 7.28 7.08 1uf3A1 PHE 103 HE2 -0.82 0.00 -0.10 -0.04 7.38 6.42 1uf3A1 PHE 103 HZ -0.55 -0.01 -0.08 -0.04 7.32 6.64 1uf3A1 TRP 104 H 0.37 0.55 0.35 -0.55 7.97 8.69 1uf3A1 TRP 104 HA 0.12 0.22 0.90 -0.75 4.62 5.10 1uf3A1 TRP 104 HB2 0.22 -0.03 0.03 -0.04 3.23 3.41 1uf3A1 TRP 104 HB3 0.17 0.06 0.02 -0.04 3.23 3.44 1uf3A1 TRP 104 HD1 0.06 0.16 -0.16 -0.04 7.22 7.23 1uf3A1 TRP 104 HE1 -0.01 0.10 -0.15 -0.04 10.20 10.10 1uf3A1 TRP 104 HE3 -0.03 0.00 -0.15 -0.04 7.59 7.37 1uf3A1 TRP 104 HZ2 -0.01 0.02 -0.25 -0.04 7.44 7.16 1uf3A1 TRP 104 HZ3 -0.06 -0.05 -0.22 -0.04 7.13 6.76 1uf3A1 TRP 104 HH2 0.00 -0.01 -0.28 -0.04 7.19 6.86 1uf3A1 ARG 105 H 0.23 0.21 0.12 -0.55 8.46 8.47 1uf3A1 ARG 105 HA 0.15 0.02 0.46 -0.75 4.34 4.22 1uf3A1 ARG 105 HB2 0.09 0.07 0.04 -0.04 1.90 2.06 1uf3A1 ARG 105 HB3 0.10 0.07 0.01 -0.04 1.80 1.93 1uf3A1 ARG 105 HG2 0.07 -0.06 -0.19 -0.04 1.67 1.45 1uf3A1 ARG 105 HG3 0.07 -0.05 0.00 -0.04 1.67 1.65 1uf3A1 ARG 105 HD2 0.04 0.05 -0.08 -0.04 3.22 3.19 1uf3A1 ARG 105 HD3 0.04 0.06 -0.38 -0.04 3.22 2.89 1uf3A1 GLY 106 H 0.06 0.14 0.10 -0.55 8.43 8.18 1uf3A1 GLY 106 HA2 0.04 -0.01 0.41 -0.51 4.01 3.93 1uf3A1 GLY 106 HA3 -0.22 0.15 0.30 -0.51 4.01 3.72 1uf3A1 PRO 107 HA 0.05 0.14 0.37 -0.51 4.44 4.49 1uf3A1 PRO 107 HB2 0.20 0.07 -0.01 -0.04 2.28 2.49 1uf3A1 PRO 107 HB3 0.06 -0.04 0.10 -0.04 2.02 2.10 1uf3A1 PRO 107 HG2 0.11 0.08 0.10 -0.04 2.03 2.27 1uf3A1 PRO 107 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 1uf3A1 PRO 107 HD2 -0.08 0.12 0.48 -0.04 3.68 4.16 1uf3A1 PRO 107 HD3 -0.03 0.04 0.09 -0.04 3.65 3.70 1uf3A1 TYR 108 H 0.30 0.49 0.19 -0.55 8.29 8.72 1uf3A1 TYR 108 HA 0.15 0.35 0.78 -0.75 4.56 5.08 1uf3A1 TYR 108 HB2 0.20 -0.11 -0.04 -0.04 3.06 3.07 1uf3A1 TYR 108 HB3 0.03 0.01 -0.15 -0.04 2.98 2.84 1uf3A1 TYR 108 HD2 0.18 0.01 -0.23 -0.04 7.15 7.07 1uf3A1 TYR 108 HE2 0.10 0.06 -0.01 -0.04 6.85 6.96 1uf3A1 LEU 109 H 0.14 0.75 0.20 -0.55 8.37 8.91 1uf3A1 LEU 109 HA -0.29 0.13 0.81 -0.75 4.35 4.25 1uf3A1 LEU 109 HB2 -0.05 -0.03 -0.04 -0.04 1.64 1.49 1uf3A1 LEU 109 HB3 -0.01 0.04 0.07 -0.04 1.64 1.69 1uf3A1 LEU 109 HG -0.23 -0.03 -0.18 -0.04 1.64 1.16 1uf3A1 LEU 109 HD13 -0.89 0.02 -0.06 -0.04 0.93 -0.05 1uf3A1 LEU 109 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 1uf3A1 VAL 110 H -0.33 0.72 0.35 -0.55 8.24 8.43 1uf3A1 VAL 110 HA -0.27 0.25 0.98 -0.75 4.13 4.34 1uf3A1 VAL 110 HB -0.65 -0.01 0.07 -0.04 2.12 1.48 1uf3A1 VAL 110 HG13 -0.58 -0.01 -0.16 -0.04 0.97 0.17 1uf3A1 VAL 110 HG23 -1.25 0.00 -0.18 -0.04 0.95 -0.52 1uf3A1 ALA 111 H -0.15 0.74 0.48 -0.55 8.40 8.92 1uf3A1 ALA 111 HA -0.20 0.24 0.89 -0.75 4.34 4.51 1uf3A1 ALA 111 HB3 -0.24 -0.01 -0.01 -0.04 1.41 1.11 1uf3A1 GLY 112 H -0.26 0.54 0.34 -0.55 8.43 8.51 1uf3A1 GLY 112 HA2 -0.52 0.05 0.70 -0.51 4.01 3.74 1uf3A1 GLY 112 HA3 -0.22 -0.01 0.32 -0.51 4.01 3.59 1uf3A1 VAL 113 H -0.07 0.63 0.24 -0.55 8.24 8.49 1uf3A1 VAL 113 HA -0.03 -0.02 0.73 -0.75 4.13 4.06 1uf3A1 VAL 113 HB 0.30 -0.03 0.19 -0.04 2.12 2.54 1uf3A1 VAL 113 HG13 -0.09 0.00 -0.02 -0.04 0.97 0.82 1uf3A1 VAL 113 HG23 -0.15 0.02 -0.09 -0.04 0.95 0.69 1uf3A1 GLY 114 H 0.76 0.05 0.08 -0.55 8.43 8.76 1uf3A1 GLY 114 HA2 0.11 0.05 0.73 -0.51 4.01 4.39 1uf3A1 GLY 114 HA3 -0.10 0.05 0.40 -0.51 4.01 3.85 1uf3A1 GLY 115 H -0.13 0.46 0.09 -0.55 8.43 8.31 1uf3A1 GLY 115 HA2 -0.20 -0.07 -0.13 -0.51 4.01 3.11 1uf3A1 GLY 115 HA3 -0.02 0.10 0.26 -0.51 4.01 3.84 1uf3A1 GLU 116 H -0.14 0.65 0.28 -0.55 8.60 8.85 1uf3A1 GLU 116 HA 0.02 0.07 0.72 -0.75 4.29 4.35 1uf3A1 GLU 116 HB2 -0.09 -0.03 0.14 -0.04 2.09 2.07 1uf3A1 GLU 116 HB3 -0.10 -0.01 0.28 -0.04 1.99 2.13 1uf3A1 GLU 116 HG2 -0.01 0.01 -0.48 -0.04 2.34 1.81 1uf3A1 GLU 116 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1uf3A1 ILE 117 H 0.03 0.12 0.12 -0.55 8.25 7.98 1uf3A1 ILE 117 HA 0.04 0.31 0.88 -0.75 4.18 4.65 1uf3A1 ILE 117 HB -0.07 -0.10 0.19 -0.04 1.89 1.87 1uf3A1 ILE 117 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 1uf3A1 ILE 117 HG13 0.05 0.03 -0.15 -0.04 1.21 1.10 1uf3A1 ILE 117 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.66 1uf3A1 ILE 117 HD13 -0.20 0.02 0.02 -0.04 0.88 0.67 1uf3A1 ALA 118 H -0.01 0.53 0.11 -0.55 8.40 8.49 1uf3A1 ALA 118 HA 0.00 0.06 0.61 -0.75 4.34 4.26 1uf3A1 ALA 118 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1uf3A1 ASP 119 H 0.02 0.15 0.17 -0.55 8.40 8.20 1uf3A1 ASP 119 HA 0.04 0.01 0.44 -0.75 4.63 4.37 1uf3A1 ASP 119 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 1uf3A1 ASP 119 HB3 0.04 0.03 0.09 -0.04 2.70 2.82 1uf3A1 GLU 120 H 0.04 0.09 -0.11 -0.55 8.60 8.08 1uf3A1 GLU 120 HA 0.13 0.16 0.75 -0.75 4.29 4.58 1uf3A1 GLU 120 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.02 1uf3A1 GLU 120 HB3 0.07 -0.16 0.18 -0.04 1.99 2.04 1uf3A1 GLU 120 HG2 0.11 0.04 0.10 -0.04 2.34 2.54 1uf3A1 GLU 120 HG3 0.07 0.06 -0.22 -0.04 2.34 2.21 1uf3A1 GLY 121 H 0.10 0.13 0.13 -0.55 8.43 8.23 1uf3A1 GLY 121 HA2 0.05 0.02 0.31 -0.51 4.01 3.89 1uf3A1 GLY 121 HA3 0.04 0.17 0.70 -0.51 4.01 4.41 1uf3A1 GLU 122 H 0.03 0.12 0.14 -0.55 8.60 8.35 1uf3A1 GLU 122 HA 0.11 0.20 0.87 -0.75 4.29 4.72 1uf3A1 GLU 122 HB2 0.03 -0.07 0.12 -0.04 2.09 2.13 1uf3A1 GLU 122 HB3 0.04 0.16 0.05 -0.04 1.99 2.20 1uf3A1 GLU 122 HG2 0.05 -0.11 -0.07 -0.04 2.34 2.18 1uf3A1 GLU 122 HG3 0.04 0.00 0.02 -0.04 2.34 2.36 1uf3A1 PRO 123 HA -0.10 0.29 0.63 -0.51 4.44 4.75 1uf3A1 PRO 123 HB2 0.04 -0.03 0.05 -0.04 2.28 2.30 1uf3A1 PRO 123 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 1uf3A1 PRO 123 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 1uf3A1 PRO 123 HG3 -0.06 0.03 0.12 -0.04 2.03 2.07 1uf3A1 PRO 123 HD2 0.12 0.07 0.25 -0.04 3.68 4.08 1uf3A1 PRO 123 HD3 0.18 0.19 0.29 -0.04 3.65 4.27 1uf3A1 GLU 124 H -0.27 0.60 0.40 -0.55 8.60 8.78 1uf3A1 GLU 124 HA -0.03 0.06 0.75 -0.75 4.29 4.32 1uf3A1 GLU 124 HB2 -0.06 0.14 -0.09 -0.04 2.09 2.04 1uf3A1 GLU 124 HB3 -0.14 -0.01 0.05 -0.04 1.99 1.84 1uf3A1 GLU 124 HG2 -0.06 0.05 -0.05 -0.04 2.34 2.23 1uf3A1 GLU 124 HG3 -0.08 0.07 -0.14 -0.04 2.34 2.15 1uf3A1 GLU 125 H 0.03 0.03 0.25 -0.55 8.60 8.36 1uf3A1 GLU 125 HA -0.28 0.34 1.04 -0.75 4.29 4.65 1uf3A1 GLU 125 HB2 -0.27 0.01 0.08 -0.04 2.09 1.87 1uf3A1 GLU 125 HB3 -0.44 -0.12 0.24 -0.04 1.99 1.63 1uf3A1 GLU 125 HG2 -0.23 0.11 -0.04 -0.04 2.34 2.13 1uf3A1 GLU 125 HG3 -0.10 -0.04 -0.32 -0.04 2.34 1.84 1uf3A1 HIS 126 H 0.07 -0.05 0.25 -0.55 8.41 8.13 1uf3A1 HIS 126 HA -0.03 0.15 1.15 -0.75 4.63 5.15 1uf3A1 HIS 126 HB2 -0.00 -0.03 0.19 -0.04 3.26 3.38 1uf3A1 HIS 126 HB3 0.02 0.10 0.06 -0.04 3.20 3.33 1uf3A1 HIS 126 HD2 0.13 0.04 0.04 -0.04 6.97 7.13 1uf3A1 HIS 126 HE1 0.17 0.06 -0.01 -0.04 7.75 7.93 1uf3A1 GLU 127 H 0.05 0.01 0.17 -0.55 8.60 8.28 1uf3A1 GLU 127 HA 0.01 0.19 0.58 -0.75 4.29 4.31 1uf3A1 GLU 127 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 1uf3A1 GLU 127 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1uf3A1 GLU 127 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1uf3A1 GLU 127 HG3 0.04 -0.13 0.08 -0.04 2.34 2.28 1uf3A1 ALA 128 H -0.08 0.05 -0.17 -0.55 8.40 7.66 1uf3A1 ALA 128 HA -0.11 0.21 0.33 -0.75 4.34 4.01 1uf3A1 ALA 128 HB3 -0.10 0.02 -0.10 -0.04 1.41 1.19 1uf3A1 LEU 129 H -0.20 0.46 0.20 -0.55 8.37 8.28 1uf3A1 LEU 129 HA -0.37 0.33 1.04 -0.75 4.35 4.59 1uf3A1 LEU 129 HB2 -0.26 -0.14 0.11 -0.04 1.64 1.31 1uf3A1 LEU 129 HB3 -0.30 0.04 -0.03 -0.04 1.64 1.31 1uf3A1 LEU 129 HG -0.24 -0.05 -0.40 -0.04 1.64 0.91 1uf3A1 LEU 129 HD13 -0.36 0.04 -0.09 -0.04 0.93 0.48 1uf3A1 LEU 129 HD23 -0.27 0.04 -0.18 -0.04 0.89 0.44 1uf3A1 ARG 130 H -0.58 0.70 0.30 -0.55 8.46 8.32 1uf3A1 ARG 130 HA -0.26 0.16 1.02 -0.75 4.34 4.50 1uf3A1 ARG 130 HB2 -0.17 -0.04 -0.20 -0.04 1.90 1.46 1uf3A1 ARG 130 HB3 -0.19 -0.02 0.06 -0.04 1.80 1.61 1uf3A1 ARG 130 HG2 -0.10 0.04 -0.27 -0.04 1.67 1.30 1uf3A1 ARG 130 HG3 -0.09 -0.01 0.02 -0.04 1.67 1.55 1uf3A1 ARG 130 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 1uf3A1 ARG 130 HD3 -0.07 -0.04 -0.06 -0.04 3.22 3.02 1uf3A1 TYR 131 H -0.06 0.78 0.34 -0.55 8.29 8.81 1uf3A1 TYR 131 HA -0.14 0.20 1.06 -0.75 4.56 4.92 1uf3A1 TYR 131 HB2 -0.13 -0.01 -0.04 -0.04 3.06 2.83 1uf3A1 TYR 131 HB3 -0.25 0.01 0.02 -0.04 2.98 2.73 1uf3A1 TYR 131 HD2 -0.10 0.05 -0.11 -0.04 7.15 6.96 1uf3A1 TYR 131 HE2 -0.06 0.00 -0.18 -0.04 6.85 6.58 1uf3A1 PRO 132 HA -0.01 0.29 0.36 -0.51 4.44 4.57 1uf3A1 PRO 132 HB2 0.15 -0.06 -0.06 -0.04 2.28 2.27 1uf3A1 PRO 132 HB3 0.09 0.11 -0.37 -0.04 2.02 1.81 1uf3A1 PRO 132 HG2 -1.00 -0.15 0.05 -0.04 2.03 0.90 1uf3A1 PRO 132 HG3 0.11 0.19 -0.01 -0.04 2.03 2.27 1uf3A1 PRO 132 HD2 -0.17 0.07 0.20 -0.04 3.68 3.74 1uf3A1 PRO 132 HD3 -0.05 0.19 -0.27 -0.04 3.65 3.48 1uf3A1 ALA 133 H 0.03 0.52 0.15 -0.55 8.40 8.56 1uf3A1 ALA 133 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1uf3A1 ALA 133 HB3 0.08 0.01 0.10 -0.04 1.41 1.57 1uf3A1 TRP 134 H 0.28 0.15 -0.20 -0.55 7.97 7.65 1uf3A1 TRP 134 HA 0.08 0.06 0.36 -0.75 4.62 4.37 1uf3A1 TRP 134 HB2 0.06 0.05 0.07 -0.04 3.23 3.36 1uf3A1 TRP 134 HB3 0.04 0.01 0.09 -0.04 3.23 3.33 1uf3A1 TRP 134 HD1 0.03 -0.03 0.00 -0.04 7.22 7.18 1uf3A1 TRP 134 HE1 0.02 0.08 0.02 -0.04 10.20 10.27 1uf3A1 TRP 134 HE3 -0.00 -0.01 -0.22 -0.04 7.59 7.31 1uf3A1 TRP 134 HZ2 -0.00 0.01 0.02 -0.04 7.44 7.43 1uf3A1 TRP 134 HZ3 -0.26 0.03 -0.04 -0.04 7.13 6.82 1uf3A1 TRP 134 HH2 -0.07 0.01 -0.00 -0.04 7.19 7.08 1uf3A1 VAL 135 H -0.82 0.49 -0.32 -0.55 8.24 7.04 1uf3A1 VAL 135 HA -0.63 0.08 0.49 -0.75 4.13 3.32 1uf3A1 VAL 135 HB -0.53 0.13 0.09 -0.04 2.12 1.76 1uf3A1 VAL 135 HG13 -0.38 0.00 -0.11 -0.04 0.97 0.44 1uf3A1 VAL 135 HG23 -1.64 -0.02 0.03 -0.04 0.95 -0.71 1uf3A1 ALA 136 H -0.18 0.30 -0.11 -0.55 8.40 7.86 1uf3A1 ALA 136 HA -0.16 0.05 0.39 -0.75 4.34 3.86 1uf3A1 ALA 136 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 1uf3A1 GLU 137 H 0.05 0.54 -0.14 -0.55 8.60 8.50 1uf3A1 GLU 137 HA 0.10 0.06 0.40 -0.75 4.29 4.10 1uf3A1 GLU 137 HB2 0.18 -0.03 0.02 -0.04 2.09 2.21 1uf3A1 GLU 137 HB3 0.21 0.02 0.09 -0.04 1.99 2.26 1uf3A1 GLU 137 HG2 0.23 0.04 -0.36 -0.04 2.34 2.20 1uf3A1 GLU 137 HG3 0.23 0.01 -0.04 -0.04 2.34 2.50 1uf3A1 TYR 138 H 0.22 0.46 -0.22 -0.55 8.29 8.20 1uf3A1 TYR 138 HA 0.12 0.00 0.43 -0.75 4.56 4.36 1uf3A1 TYR 138 HB2 0.26 0.07 0.18 -0.04 3.06 3.53 1uf3A1 TYR 138 HB3 0.02 0.08 0.17 -0.04 2.98 3.20 1uf3A1 TYR 138 HD2 0.10 0.01 -0.06 -0.04 7.15 7.17 1uf3A1 TYR 138 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.88 1uf3A1 ARG 139 H -0.01 0.41 -0.28 -0.55 8.46 8.04 1uf3A1 ARG 139 HA -0.08 0.04 0.46 -0.75 4.34 4.00 1uf3A1 ARG 139 HB2 -0.18 0.11 0.17 -0.04 1.90 1.96 1uf3A1 ARG 139 HB3 -0.21 0.02 0.09 -0.04 1.80 1.66 1uf3A1 ARG 139 HG2 -0.21 0.23 0.09 -0.04 1.67 1.74 1uf3A1 ARG 139 HG3 -0.34 -0.12 0.10 -0.04 1.67 1.27 1uf3A1 ARG 139 HD2 -0.15 0.09 0.11 -0.04 3.22 3.23 1uf3A1 ARG 139 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1uf3A1 LEU 140 H -0.12 0.39 -0.12 -0.55 8.37 7.98 1uf3A1 LEU 140 HA -0.35 0.11 0.50 -0.75 4.35 3.85 1uf3A1 LEU 140 HB2 -0.13 0.02 0.08 -0.04 1.64 1.58 1uf3A1 LEU 140 HB3 -0.78 -0.01 0.04 -0.04 1.64 0.86 1uf3A1 LEU 140 HG -0.23 0.15 0.06 -0.04 1.64 1.57 1uf3A1 LEU 140 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.59 1uf3A1 LEU 140 HD23 -0.74 -0.00 -0.14 -0.04 0.89 -0.03 1uf3A1 LYS 141 H -0.05 0.41 -0.30 -0.55 8.42 7.92 1uf3A1 LYS 141 HA 0.10 0.06 0.37 -0.75 4.32 4.09 1uf3A1 LYS 141 HB2 0.30 -0.06 0.08 -0.04 1.87 2.15 1uf3A1 LYS 141 HB3 0.17 0.06 0.08 -0.04 1.79 2.06 1uf3A1 LYS 141 HG2 -0.25 0.30 0.12 -0.04 1.46 1.58 1uf3A1 LYS 141 HG3 -0.11 0.00 -0.29 -0.04 1.46 1.02 1uf3A1 LYS 141 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 1uf3A1 LYS 141 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.61 1uf3A1 LYS 141 HE2 -0.92 0.02 0.03 -0.04 2.99 2.08 1uf3A1 LYS 141 HE3 -0.30 0.01 -0.03 -0.04 2.99 2.63 1uf3A1 ALA 142 H -0.15 0.36 -0.41 -0.55 8.40 7.66 1uf3A1 ALA 142 HA -0.05 -0.00 0.39 -0.75 4.34 3.92 1uf3A1 ALA 142 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 1uf3A1 LEU 143 H -0.24 0.42 -0.43 -0.55 8.37 7.57 1uf3A1 LEU 143 HA -0.28 0.03 0.37 -0.75 4.35 3.72 1uf3A1 LEU 143 HB2 -0.41 0.14 0.05 -0.04 1.64 1.37 1uf3A1 LEU 143 HB3 -0.26 0.00 0.03 -0.04 1.64 1.37 1uf3A1 LEU 143 HG -0.33 0.01 0.02 -0.04 1.64 1.29 1uf3A1 LEU 143 HD13 -0.34 -0.00 -0.04 -0.04 0.93 0.50 1uf3A1 LEU 143 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.35 1uf3A1 TRP 144 H -0.02 0.39 -0.30 -0.55 7.97 7.49 1uf3A1 TRP 144 HA 0.05 0.11 0.37 -0.75 4.62 4.39 1uf3A1 TRP 144 HB2 0.01 0.08 0.05 -0.04 3.23 3.33 1uf3A1 TRP 144 HB3 0.01 -0.06 0.04 -0.04 3.23 3.18 1uf3A1 TRP 144 HD1 0.02 0.03 0.11 -0.04 7.22 7.34 1uf3A1 TRP 144 HE1 -0.09 -0.08 -0.05 -0.04 10.20 9.95 1uf3A1 TRP 144 HE3 0.01 0.01 0.03 -0.04 7.59 7.60 1uf3A1 TRP 144 HZ2 -0.55 -0.08 -0.21 -0.04 7.44 6.56 1uf3A1 TRP 144 HZ3 -0.03 0.01 0.00 -0.04 7.13 7.08 1uf3A1 TRP 144 HH2 -0.20 0.33 0.06 -0.04 7.19 7.34 1uf3A1 GLU 145 H 0.09 0.33 -0.46 -0.55 8.60 8.01 1uf3A1 GLU 145 HA 0.10 0.02 0.44 -0.75 4.29 4.10 1uf3A1 GLU 145 HB2 0.00 0.08 0.01 -0.04 2.09 2.14 1uf3A1 GLU 145 HB3 0.04 -0.09 0.07 -0.04 1.99 1.97 1uf3A1 GLU 145 HG2 0.08 -0.03 0.00 -0.04 2.34 2.35 1uf3A1 GLU 145 HG3 0.02 0.05 0.08 -0.04 2.34 2.44 1uf3A1 LEU 146 H 0.03 0.42 -0.31 -0.55 8.37 7.96 1uf3A1 LEU 146 HA 0.15 -0.00 0.65 -0.75 4.35 4.39 1uf3A1 LEU 146 HB2 -0.02 0.13 0.13 -0.04 1.64 1.84 1uf3A1 LEU 146 HB3 0.14 -0.03 -0.03 -0.04 1.64 1.68 1uf3A1 LEU 146 HG -0.24 0.02 0.02 -0.04 1.64 1.39 1uf3A1 LEU 146 HD13 -0.80 -0.01 -0.06 -0.04 0.93 0.02 1uf3A1 LEU 146 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 1uf3A1 LYS 147 H 0.18 0.10 0.13 -0.55 8.42 8.27 1uf3A1 LYS 147 HA 0.12 0.19 0.75 -0.75 4.32 4.63 1uf3A1 LYS 147 HB2 0.01 -0.03 0.09 -0.04 1.87 1.89 1uf3A1 LYS 147 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1uf3A1 LYS 147 HG2 0.07 0.11 0.00 -0.04 1.46 1.61 1uf3A1 LYS 147 HG3 0.04 -0.07 -0.00 -0.04 1.46 1.38 1uf3A1 LYS 147 HD2 0.09 -0.07 -0.05 -0.04 1.69 1.62 1uf3A1 LYS 147 HD3 0.13 0.16 -0.49 -0.04 1.68 1.43 1uf3A1 LYS 147 HE2 0.04 -0.11 -0.02 -0.04 2.99 2.87 1uf3A1 LYS 147 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1uf3A1 ASP 148 H 0.05 0.15 0.15 -0.55 8.40 8.20 1uf3A1 ASP 148 HA -0.01 0.03 0.31 -0.75 4.63 4.20 1uf3A1 ASP 148 HB2 -0.25 0.15 0.01 -0.04 2.71 2.57 1uf3A1 ASP 148 HB3 -0.12 -0.01 0.17 -0.04 2.70 2.69 1uf3A1 TYR 149 H 0.16 0.16 -0.19 -0.55 8.29 7.88 1uf3A1 TYR 149 HA 0.02 0.30 1.06 -0.75 4.56 5.19 1uf3A1 TYR 149 HB2 0.09 -0.02 -0.09 -0.04 3.06 3.00 1uf3A1 TYR 149 HB3 0.14 0.03 -0.14 -0.04 2.98 2.96 1uf3A1 TYR 149 HD2 0.08 0.00 -0.31 -0.04 7.15 6.89 1uf3A1 TYR 149 HE2 -0.11 -0.10 -0.07 -0.04 6.85 6.54 1uf3A1 PRO 150 HA 0.07 0.07 0.55 -0.51 4.44 4.61 1uf3A1 PRO 150 HB2 0.18 -0.00 0.11 -0.04 2.28 2.52 1uf3A1 PRO 150 HB3 0.12 0.02 0.12 -0.04 2.02 2.24 1uf3A1 PRO 150 HG2 -0.12 0.09 0.11 -0.04 2.03 2.07 1uf3A1 PRO 150 HG3 0.00 -0.00 0.06 -0.04 2.03 2.05 1uf3A1 PRO 150 HD2 0.03 0.27 0.23 -0.04 3.68 4.17 1uf3A1 PRO 150 HD3 0.00 0.21 0.22 -0.04 3.65 4.03 1uf3A1 LYS 151 H -0.02 0.13 0.28 -0.55 8.42 8.26 1uf3A1 LYS 151 HA -0.01 0.27 1.06 -0.75 4.32 4.89 1uf3A1 LYS 151 HB2 -0.36 -0.06 0.10 -0.04 1.87 1.52 1uf3A1 LYS 151 HB3 -0.28 0.01 0.00 -0.04 1.79 1.48 1uf3A1 LYS 151 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.32 1uf3A1 LYS 151 HG3 -0.01 0.16 -0.07 -0.04 1.46 1.50 1uf3A1 LYS 151 HD2 -0.14 0.12 -0.05 -0.04 1.69 1.58 1uf3A1 LYS 151 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.50 1uf3A1 LYS 151 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.80 1uf3A1 LYS 151 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1uf3A1 ILE 152 H -0.08 0.79 0.33 -0.55 8.25 8.74 1uf3A1 ILE 152 HA -0.13 0.20 0.94 -0.75 4.18 4.44 1uf3A1 ILE 152 HB -0.25 -0.04 0.04 -0.04 1.89 1.60 1uf3A1 ILE 152 HG12 -0.08 0.02 -0.10 -0.04 1.49 1.29 1uf3A1 ILE 152 HG13 0.00 -0.02 -0.37 -0.04 1.21 0.78 1uf3A1 ILE 152 HG23 -0.17 -0.01 -0.22 -0.04 0.93 0.49 1uf3A1 ILE 152 HD13 -0.27 -0.00 -0.18 -0.04 0.88 0.39 1uf3A1 PHE 153 H -0.10 0.62 0.32 -0.55 8.34 8.63 1uf3A1 PHE 153 HA -0.38 0.42 1.09 -0.75 4.62 4.99 1uf3A1 PHE 153 HB2 -0.28 0.01 0.12 -0.04 3.15 2.95 1uf3A1 PHE 153 HB3 -0.98 -0.06 -0.08 -0.04 3.06 1.89 1uf3A1 PHE 153 HD2 -0.12 0.04 -0.28 -0.04 7.28 6.88 1uf3A1 PHE 153 HE2 -0.18 0.03 -0.13 -0.04 7.38 7.06 1uf3A1 PHE 153 HZ -0.72 0.03 -0.08 -0.04 7.32 6.51 1uf3A1 LEU 154 H -0.41 0.46 0.43 -0.55 8.37 8.30 1uf3A1 LEU 154 HA -0.15 0.24 0.98 -0.75 4.35 4.66 1uf3A1 LEU 154 HB2 -0.16 0.02 -0.06 -0.04 1.64 1.40 1uf3A1 LEU 154 HB3 -0.06 -0.11 -0.17 -0.04 1.64 1.26 1uf3A1 LEU 154 HG -0.04 0.03 -0.12 -0.04 1.64 1.47 1uf3A1 LEU 154 HD13 -0.14 0.02 -0.45 -0.04 0.93 0.32 1uf3A1 LEU 154 HD23 0.02 -0.02 -0.32 -0.04 0.89 0.53 1uf3A1 PHE 155 H 0.03 0.81 0.32 -0.55 8.34 8.95 1uf3A1 PHE 155 HA -0.00 0.28 0.98 -0.75 4.62 5.13 1uf3A1 PHE 155 HB2 -0.00 0.11 -0.05 -0.04 3.15 3.17 1uf3A1 PHE 155 HB3 0.01 -0.15 0.10 -0.04 3.06 2.98 1uf3A1 PHE 155 HD2 -0.01 0.15 0.04 -0.04 7.28 7.42 1uf3A1 PHE 155 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1uf3A1 PHE 155 HZ -0.13 0.02 -0.12 -0.04 7.32 7.05 1uf3A1 HIS 156 H 0.25 0.24 0.27 -0.55 8.41 8.63 1uf3A1 HIS 156 HA 0.04 0.12 0.85 -0.75 4.63 4.88 1uf3A1 HIS 156 HB2 -0.01 -0.02 0.14 -0.04 3.26 3.34 1uf3A1 HIS 156 HB3 0.01 0.26 0.20 -0.04 3.20 3.63 1uf3A1 HIS 156 HD2 -0.04 0.14 -0.25 -0.04 6.97 6.77 1uf3A1 HIS 156 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 1uf3A1 THR 157 H 0.14 0.09 0.13 -0.55 8.28 8.08 1uf3A1 THR 157 HA 0.03 0.13 0.29 -0.75 4.39 4.08 1uf3A1 THR 157 HB -0.06 0.05 0.17 -0.04 4.32 4.45 1uf3A1 THR 157 HG23 -0.03 0.05 0.09 -0.04 1.22 1.29 1uf3A1 PRO 159 HA 0.00 -0.16 0.14 -0.51 4.44 3.91 1uf3A1 PRO 159 HB2 0.07 0.07 -0.12 -0.04 2.28 2.26 1uf3A1 PRO 159 HB3 0.03 -0.02 -0.16 -0.04 2.02 1.83 1uf3A1 PRO 159 HG2 0.03 -0.04 -0.17 -0.04 2.03 1.80 1uf3A1 PRO 159 HG3 0.06 0.08 -0.13 -0.04 2.03 2.00 1uf3A1 PRO 159 HD2 -0.00 0.02 -0.28 -0.04 3.68 3.37 1uf3A1 PRO 159 HD3 0.04 0.10 -0.20 -0.04 3.65 3.54 1uf3A1 TYR 160 H 0.07 0.52 -0.08 -0.55 8.29 8.24 1uf3A1 TYR 160 HA -0.10 0.09 0.40 -0.75 4.56 4.19 1uf3A1 TYR 160 HB2 -0.56 0.16 -0.51 -0.04 3.06 2.11 1uf3A1 TYR 160 HB3 -0.39 -0.06 -0.16 -0.04 2.98 2.33 1uf3A1 TYR 160 HD2 -0.13 0.04 -0.19 -0.04 7.15 6.83 1uf3A1 TYR 160 HE2 0.03 0.08 -0.02 -0.04 6.85 6.91 1uf3A1 HIS 161 H -0.46 0.40 -0.03 -0.55 8.41 7.78 1uf3A1 HIS 161 HA -0.37 0.10 0.52 -0.75 4.63 4.13 1uf3A1 HIS 161 HB2 -0.11 0.24 -0.39 -0.04 3.26 2.97 1uf3A1 HIS 161 HB3 -0.14 -0.14 0.02 -0.04 3.20 2.90 1uf3A1 HIS 161 HD2 -0.00 0.13 -0.06 -0.04 6.97 7.00 1uf3A1 HIS 161 HE1 -0.03 0.09 0.01 -0.04 7.75 7.78 1uf3A1 LYS 162 H -0.56 0.22 0.04 -0.55 8.42 7.57 1uf3A1 LYS 162 HA -0.21 0.02 0.25 -0.75 4.32 3.63 1uf3A1 LYS 162 HB2 -0.19 0.02 0.05 -0.04 1.87 1.71 1uf3A1 LYS 162 HB3 -0.08 0.05 0.05 -0.04 1.79 1.77 1uf3A1 LYS 162 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1uf3A1 LYS 162 HG3 -0.15 -0.00 0.05 -0.04 1.46 1.32 1uf3A1 LYS 162 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1uf3A1 LYS 162 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1uf3A1 LYS 162 HE2 0.18 -0.01 0.00 -0.04 2.99 3.12 1uf3A1 LYS 162 HE3 0.13 0.01 -0.00 -0.04 2.99 3.08 1uf3A1 GLY 163 H 0.24 -0.04 -0.51 -0.55 8.43 7.58 1uf3A1 GLY 163 HA2 0.06 0.14 0.57 -0.51 4.01 4.27 1uf3A1 GLY 163 HA3 0.24 0.03 0.22 -0.51 4.01 3.99 1uf3A1 LEU 164 H 0.20 -0.04 -0.11 -0.55 8.37 7.87 1uf3A1 LEU 164 HA -0.05 0.17 0.51 -0.75 4.35 4.23 1uf3A1 LEU 164 HB2 -0.12 -0.03 -0.00 -0.04 1.64 1.45 1uf3A1 LEU 164 HB3 -0.09 0.04 -0.15 -0.04 1.64 1.41 1uf3A1 LEU 164 HG -0.43 -0.10 -0.15 -0.04 1.64 0.92 1uf3A1 LEU 164 HD13 -0.18 0.04 -0.19 -0.04 0.93 0.56 1uf3A1 LEU 164 HD23 -0.11 0.01 -0.27 -0.04 0.89 0.48 1uf3A1 ASN 165 H -0.04 0.46 -0.01 -0.55 8.53 8.40 1uf3A1 ASN 165 HA -0.02 0.06 0.44 -0.75 4.76 4.48 1uf3A1 ASN 165 HB2 -0.03 0.27 -0.13 -0.04 2.88 2.95 1uf3A1 ASN 165 HB3 -0.03 0.06 0.05 -0.04 2.79 2.83 1uf3A1 ASN 165 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 1uf3A1 ASN 165 HD22 -0.02 0.10 -0.06 -0.04 7.74 7.72 1uf3A1 GLU 166 H -0.02 0.28 0.02 -0.55 8.60 8.33 1uf3A1 GLU 166 HA -0.11 0.01 0.24 -0.75 4.29 3.67 1uf3A1 GLU 166 HB2 0.00 0.10 0.08 -0.04 2.09 2.23 1uf3A1 GLU 166 HB3 0.03 0.01 0.05 -0.04 1.99 2.03 1uf3A1 GLU 166 HG2 0.07 0.02 -0.02 -0.04 2.34 2.37 1uf3A1 GLU 166 HG3 0.14 0.00 -0.08 -0.04 2.34 2.36 1uf3A1 GLN 167 H 0.04 0.05 -0.54 -0.55 8.47 7.48 1uf3A1 GLN 167 HA 0.12 0.21 0.82 -0.75 4.36 4.76 1uf3A1 GLN 167 HB2 0.04 0.01 -0.01 -0.04 2.15 2.15 1uf3A1 GLN 167 HB3 0.05 -0.01 0.14 -0.04 2.02 2.16 1uf3A1 GLN 167 HG2 0.04 -0.06 -0.13 -0.04 2.40 2.22 1uf3A1 GLN 167 HG3 0.04 0.01 -0.03 -0.04 2.39 2.36 1uf3A1 GLN 167 HE21 0.08 0.02 -0.10 -0.04 6.97 6.93 1uf3A1 GLN 167 HE22 0.07 -0.08 -0.25 -0.04 7.69 7.39 1uf3A1 GLY 168 H 0.09 0.44 -0.27 -0.55 8.43 8.15 1uf3A1 GLY 168 HA2 0.02 0.06 0.36 -0.51 4.01 3.95 1uf3A1 GLY 168 HA3 0.03 0.26 -0.06 -0.51 4.01 3.72 1uf3A1 SER 169 H 0.01 0.18 -0.00 -0.55 8.46 8.10 1uf3A1 SER 169 HA 0.03 0.17 0.60 -0.75 4.49 4.53 1uf3A1 SER 169 HB2 0.00 0.16 0.11 -0.04 3.95 4.18 1uf3A1 SER 169 HB3 -0.02 0.08 0.10 -0.04 3.93 4.05 1uf3A1 HIS 170 H 0.12 0.23 0.22 -0.55 8.41 8.44 1uf3A1 HIS 170 HA 0.09 0.16 0.57 -0.75 4.63 4.70 1uf3A1 HIS 170 HB2 -0.04 -0.03 0.13 -0.04 3.26 3.28 1uf3A1 HIS 170 HB3 -0.04 0.06 0.04 -0.04 3.20 3.22 1uf3A1 HIS 170 HD2 -0.22 0.02 0.00 -0.04 6.97 6.73 1uf3A1 HIS 170 HE1 -0.48 0.07 0.00 -0.04 7.75 7.29 1uf3A1 GLU 171 H 0.09 0.06 -0.03 -0.55 8.60 8.17 1uf3A1 GLU 171 HA 0.12 0.17 0.45 -0.75 4.29 4.27 1uf3A1 GLU 171 HB2 0.05 -0.06 0.10 -0.04 2.09 2.13 1uf3A1 GLU 171 HB3 0.04 0.08 -0.10 -0.04 1.99 1.97 1uf3A1 GLU 171 HG2 0.06 0.02 0.07 -0.04 2.34 2.45 1uf3A1 GLU 171 HG3 0.06 0.06 0.04 -0.04 2.34 2.47 1uf3A1 VAL 172 H -0.00 0.02 -0.28 -0.55 8.24 7.43 1uf3A1 VAL 172 HA -0.15 0.11 0.38 -0.75 4.13 3.71 1uf3A1 VAL 172 HB -0.08 -0.04 -0.06 -0.04 2.12 1.89 1uf3A1 VAL 172 HG13 -0.38 0.09 -0.14 -0.04 0.97 0.50 1uf3A1 VAL 172 HG23 -0.25 -0.01 -0.02 -0.04 0.95 0.63 1uf3A1 ALA 173 H 0.07 0.21 -0.31 -0.55 8.40 7.82 1uf3A1 ALA 173 HA 0.11 0.12 0.36 -0.75 4.34 4.18 1uf3A1 ALA 173 HB3 0.15 0.03 0.13 -0.04 1.41 1.67 1uf3A1 HIS 174 H 0.22 0.35 -0.39 -0.55 8.41 8.05 1uf3A1 HIS 174 HA 0.11 0.03 0.38 -0.75 4.63 4.40 1uf3A1 HIS 174 HB2 0.10 0.04 0.14 -0.04 3.26 3.50 1uf3A1 HIS 174 HB3 0.09 0.12 0.19 -0.04 3.20 3.56 1uf3A1 HIS 174 HD2 0.08 -0.00 0.01 -0.04 6.97 7.01 1uf3A1 HIS 174 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.75 1uf3A1 LEU 175 H 0.14 0.39 -0.20 -0.55 8.37 8.16 1uf3A1 LEU 175 HA 0.17 0.02 0.40 -0.75 4.35 4.18 1uf3A1 LEU 175 HB2 0.13 0.13 0.08 -0.04 1.64 1.94 1uf3A1 LEU 175 HB3 0.24 0.01 -0.03 -0.04 1.64 1.82 1uf3A1 LEU 175 HG 0.09 0.17 -0.01 -0.04 1.64 1.86 1uf3A1 LEU 175 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.65 1uf3A1 LEU 175 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 1uf3A1 ILE 176 H 0.17 0.48 -0.19 -0.55 8.25 8.16 1uf3A1 ILE 176 HA 0.27 0.04 0.42 -0.75 4.18 4.16 1uf3A1 ILE 176 HB 0.15 0.09 0.14 -0.04 1.89 2.23 1uf3A1 ILE 176 HG12 0.42 -0.03 -0.06 -0.04 1.49 1.78 1uf3A1 ILE 176 HG13 0.24 0.16 0.03 -0.04 1.21 1.60 1uf3A1 ILE 176 HG23 0.11 0.01 -0.13 -0.04 0.93 0.88 1uf3A1 ILE 176 HD13 0.19 -0.02 -0.12 -0.04 0.88 0.89 1uf3A1 LYS 177 H 0.10 0.45 -0.18 -0.55 8.42 8.24 1uf3A1 LYS 177 HA 0.08 0.06 0.35 -0.75 4.32 4.05 1uf3A1 LYS 177 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1uf3A1 LYS 177 HB3 0.05 -0.06 -0.00 -0.04 1.79 1.74 1uf3A1 LYS 177 HG2 0.09 -0.02 -0.04 -0.04 1.46 1.45 1uf3A1 LYS 177 HG3 0.11 0.18 -0.00 -0.04 1.46 1.70 1uf3A1 LYS 177 HD2 0.15 -0.05 -0.09 -0.04 1.69 1.66 1uf3A1 LYS 177 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.67 1uf3A1 LYS 177 HE2 0.10 0.01 -0.07 -0.04 2.99 2.99 1uf3A1 LYS 177 HE3 0.14 -0.02 -0.09 -0.04 2.99 2.99 1uf3A1 THR 178 H 0.02 0.36 -0.29 -0.55 8.28 7.81 1uf3A1 THR 178 HA 0.04 0.03 0.52 -0.75 4.39 4.22 1uf3A1 THR 178 HB 0.12 0.03 0.14 -0.04 4.32 4.56 1uf3A1 THR 178 HG23 0.20 -0.02 -0.07 -0.04 1.22 1.28 1uf3A1 HIS 179 H 0.26 0.55 -0.04 -0.55 8.41 8.63 1uf3A1 HIS 179 HA 0.14 0.10 0.58 -0.75 4.63 4.69 1uf3A1 HIS 179 HB2 0.25 0.12 0.08 -0.04 3.26 3.66 1uf3A1 HIS 179 HB3 -0.09 -0.03 -0.04 -0.04 3.20 3.00 1uf3A1 HIS 179 HD2 0.12 -0.03 -0.01 -0.04 6.97 7.01 1uf3A1 HIS 179 HE1 -1.57 -0.01 -0.05 -0.04 7.75 6.07 1uf3A1 ASN 180 H 0.11 0.33 -0.31 -0.55 8.53 8.12 1uf3A1 ASN 180 HA 0.04 0.06 0.29 -0.75 4.76 4.40 1uf3A1 ASN 180 HB2 0.09 0.08 -0.26 -0.04 2.88 2.75 1uf3A1 ASN 180 HB3 0.05 -0.07 0.12 -0.04 2.79 2.85 1uf3A1 ASN 180 HD21 0.08 -0.04 -0.01 -0.04 7.03 7.02 1uf3A1 ASN 180 HD22 0.14 0.01 -0.20 -0.04 7.74 7.65 1uf3A1 PRO 181 HA -0.26 -0.01 0.49 -0.51 4.44 4.14 1uf3A1 PRO 181 HB2 -0.48 0.13 -0.15 -0.04 2.28 1.74 1uf3A1 PRO 181 HB3 -1.43 -0.05 -0.10 -0.04 2.02 0.40 1uf3A1 PRO 181 HG2 -0.13 0.02 -0.15 -0.04 2.03 1.72 1uf3A1 PRO 181 HG3 -0.36 -0.07 -0.09 -0.04 2.03 1.47 1uf3A1 PRO 181 HD2 -0.01 0.30 0.16 -0.04 3.68 4.09 1uf3A1 PRO 181 HD3 -0.22 0.00 -0.21 -0.04 3.65 3.18 1uf3A1 LEU 182 H -0.08 0.33 0.38 -0.55 8.37 8.46 1uf3A1 LEU 182 HA 0.05 0.15 0.58 -0.75 4.35 4.38 1uf3A1 LEU 182 HB2 0.09 -0.07 0.17 -0.04 1.64 1.79 1uf3A1 LEU 182 HB3 0.09 0.08 0.14 -0.04 1.64 1.91 1uf3A1 LEU 182 HG 0.15 -0.01 -0.23 -0.04 1.64 1.51 1uf3A1 LEU 182 HD13 0.08 0.02 0.08 -0.04 0.93 1.06 1uf3A1 LEU 182 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.02 1uf3A1 LEU 183 H -0.04 0.38 0.24 -0.55 8.37 8.39 1uf3A1 LEU 183 HA 0.11 0.34 0.87 -0.75 4.35 4.91 1uf3A1 LEU 183 HB2 0.21 0.05 -0.04 -0.04 1.64 1.82 1uf3A1 LEU 183 HB3 0.00 -0.06 0.03 -0.04 1.64 1.58 1uf3A1 LEU 183 HG -0.11 -0.04 -0.42 -0.04 1.64 1.03 1uf3A1 LEU 183 HD13 -0.42 0.02 -0.09 -0.04 0.93 0.39 1uf3A1 LEU 183 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.63 1uf3A1 VAL 184 H -0.09 0.72 0.29 -0.55 8.24 8.61 1uf3A1 VAL 184 HA -0.04 0.15 0.88 -0.75 4.13 4.38 1uf3A1 VAL 184 HB 0.02 -0.04 0.03 -0.04 2.12 2.10 1uf3A1 VAL 184 HG13 0.22 -0.02 -0.22 -0.04 0.97 0.91 1uf3A1 VAL 184 HG23 0.05 -0.00 -0.30 -0.04 0.95 0.66 1uf3A1 LEU 185 H -0.08 0.65 0.29 -0.55 8.37 8.68 1uf3A1 LEU 185 HA -0.12 0.30 1.04 -0.75 4.35 4.82 1uf3A1 LEU 185 HB2 -0.06 0.01 0.12 -0.04 1.64 1.67 1uf3A1 LEU 185 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.50 1uf3A1 LEU 185 HG -0.14 -0.02 -0.22 -0.04 1.64 1.22 1uf3A1 LEU 185 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 1uf3A1 LEU 185 HD23 -0.14 0.02 -0.08 -0.04 0.89 0.65 1uf3A1 VAL 186 H -0.06 0.64 0.33 -0.55 8.24 8.60 1uf3A1 VAL 186 HA 0.01 0.42 0.99 -0.75 4.13 4.80 1uf3A1 VAL 186 HB -0.03 0.00 -0.10 -0.04 2.12 1.95 1uf3A1 VAL 186 HG13 0.12 -0.03 -0.46 -0.04 0.97 0.56 1uf3A1 VAL 186 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.60 1uf3A1 ALA 187 H -0.18 0.29 0.29 -0.55 8.40 8.26 1uf3A1 ALA 187 HA -0.10 0.04 0.60 -0.75 4.34 4.12 1uf3A1 ALA 187 HB3 -0.45 -0.00 0.18 -0.04 1.41 1.09 1uf3A1 GLY 188 H -0.07 0.19 0.09 -0.55 8.43 8.09 1uf3A1 GLY 188 HA2 -0.06 -0.06 0.27 -0.51 4.01 3.65 1uf3A1 GLY 188 HA3 -0.06 0.23 0.45 -0.51 4.01 4.12 1uf3A1 LYS 189 H -0.03 0.17 0.12 -0.55 8.42 8.12 1uf3A1 LYS 189 HA -0.02 -0.03 0.71 -0.75 4.32 4.23 1uf3A1 LYS 189 HB2 -0.02 0.03 0.11 -0.04 1.87 1.96 1uf3A1 LYS 189 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1uf3A1 LYS 189 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 1uf3A1 LYS 189 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.28 1uf3A1 LYS 189 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1uf3A1 LYS 189 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1uf3A1 LYS 189 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 1uf3A1 LYS 189 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1uf3A1 GLY 190 H -0.02 -0.02 0.09 -0.55 8.43 7.94 1uf3A1 GLY 190 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.83 1uf3A1 GLY 190 HA3 -0.02 0.16 0.56 -0.51 4.01 4.20 1uf3A1 GLN 191 H -0.02 0.02 0.07 -0.55 8.47 8.00 1uf3A1 GLN 191 HA -0.02 0.27 0.19 -0.75 4.36 4.05 1uf3A1 GLN 191 HB2 -0.01 -0.08 0.04 -0.04 2.15 2.06 1uf3A1 GLN 191 HB3 0.00 0.06 -0.07 -0.04 2.02 1.98 1uf3A1 GLN 191 HG2 -0.06 0.18 -0.09 -0.04 2.40 2.39 1uf3A1 GLN 191 HG3 -0.03 -0.01 -0.27 -0.04 2.39 2.04 1uf3A1 GLN 191 HE21 -0.09 -0.03 0.14 -0.04 6.97 6.94 1uf3A1 GLN 191 HE22 -0.17 0.31 0.33 -0.04 7.69 8.11 1uf3A1 LYS 192 H 0.00 0.59 0.34 -0.55 8.42 8.80 1uf3A1 LYS 192 HA 0.07 0.03 0.38 -0.75 4.32 4.05 1uf3A1 LYS 192 HB2 -0.04 -0.06 0.12 -0.04 1.87 1.85 1uf3A1 LYS 192 HB3 -0.01 0.13 -0.37 -0.04 1.79 1.50 1uf3A1 LYS 192 HG2 -0.04 -0.05 -0.51 -0.04 1.46 0.82 1uf3A1 LYS 192 HG3 -0.06 -0.03 -0.16 -0.04 1.46 1.17 1uf3A1 LYS 192 HD2 -0.03 0.22 -0.11 -0.04 1.69 1.73 1uf3A1 LYS 192 HD3 -0.05 -0.07 -0.10 -0.04 1.68 1.42 1uf3A1 LYS 192 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1uf3A1 LYS 192 HE3 -0.02 -0.03 -0.17 -0.04 2.99 2.72 1uf3A1 HIS 193 H -0.15 0.27 0.19 -0.55 8.41 8.17 1uf3A1 HIS 193 HA -0.10 0.22 0.78 -0.75 4.63 4.78 1uf3A1 HIS 193 HB2 -0.05 0.15 -0.03 -0.04 3.26 3.29 1uf3A1 HIS 193 HB3 -0.11 -0.03 -0.28 -0.04 3.20 2.74 1uf3A1 HIS 193 HD2 0.11 -0.07 -0.18 -0.04 6.97 6.78 1uf3A1 HIS 193 HE1 0.17 0.09 0.02 -0.04 7.75 7.98 1uf3A1 GLU 194 H 0.03 0.72 0.24 -0.55 8.60 9.04 1uf3A1 GLU 194 HA 0.02 0.18 0.58 -0.75 4.29 4.31 1uf3A1 GLU 194 HB2 -0.49 -0.01 -0.03 -0.04 2.09 1.52 1uf3A1 GLU 194 HB3 -0.16 -0.00 0.09 -0.04 1.99 1.87 1uf3A1 GLU 194 HG2 -0.14 0.15 -0.72 -0.04 2.34 1.60 1uf3A1 GLU 194 HG3 -0.24 -0.15 -0.25 -0.04 2.34 1.67 1uf3A1 LEU 196 HA 0.20 -0.19 0.23 -0.75 4.35 3.83 1uf3A1 LEU 196 HB2 0.17 -0.04 -0.12 -0.04 1.64 1.61 1uf3A1 LEU 196 HB3 0.13 0.04 0.10 -0.04 1.64 1.87 1uf3A1 LEU 196 HG 0.20 -0.08 -0.02 -0.04 1.64 1.70 1uf3A1 LEU 196 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.96 1uf3A1 LEU 196 HD23 0.12 0.00 -0.20 -0.04 0.89 0.77 1uf3A1 GLY 197 H 0.10 0.00 0.13 -0.55 8.43 8.11 1uf3A1 GLY 197 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 1uf3A1 GLY 197 HA3 0.07 0.04 0.54 -0.51 4.01 4.15 1uf3A1 ALA 198 H 0.06 0.12 0.17 -0.55 8.40 8.21 1uf3A1 ALA 198 HA 0.05 0.10 0.56 -0.75 4.34 4.30 1uf3A1 ALA 198 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1uf3A1 SER 199 H 0.09 0.36 -0.41 -0.55 8.46 7.95 1uf3A1 SER 199 HA 0.09 0.28 0.72 -0.75 4.49 4.83 1uf3A1 SER 199 HB2 0.09 -0.02 -0.01 -0.04 3.95 3.98 1uf3A1 SER 199 HB3 0.06 -0.08 -0.25 -0.04 3.93 3.62 1uf3A1 TRP 200 H 0.26 0.54 0.10 -0.55 7.97 8.33 1uf3A1 TRP 200 HA 0.03 0.12 0.55 -0.75 4.62 4.58 1uf3A1 TRP 200 HB2 0.01 0.05 0.08 -0.04 3.23 3.33 1uf3A1 TRP 200 HB3 -0.01 0.03 0.30 -0.04 3.23 3.51 1uf3A1 TRP 200 HD1 0.11 0.05 -0.04 -0.04 7.22 7.30 1uf3A1 TRP 200 HE1 0.01 -0.05 -0.19 -0.04 10.20 9.93 1uf3A1 TRP 200 HE3 -0.04 0.07 -0.04 -0.04 7.59 7.55 1uf3A1 TRP 200 HZ2 -0.46 -0.07 -0.64 -0.04 7.44 6.22 1uf3A1 TRP 200 HZ3 -0.07 -0.06 -0.26 -0.04 7.13 6.71 1uf3A1 TRP 200 HH2 -0.10 -0.01 -0.25 -0.04 7.19 6.78 1uf3A1 VAL 201 H 0.12 0.75 0.34 -0.55 8.24 8.90 1uf3A1 VAL 201 HA -0.11 0.20 0.98 -0.75 4.13 4.44 1uf3A1 VAL 201 HB -0.08 -0.08 0.07 -0.04 2.12 1.99 1uf3A1 VAL 201 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.59 1uf3A1 VAL 201 HG23 0.05 0.04 -0.18 -0.04 0.95 0.82 1uf3A1 VAL 202 H -0.28 0.85 0.36 -0.55 8.24 8.62 1uf3A1 VAL 202 HA -0.25 0.20 1.10 -0.75 4.13 4.44 1uf3A1 VAL 202 HB -0.48 -0.00 0.01 -0.04 2.12 1.61 1uf3A1 VAL 202 HG13 -0.27 -0.02 -0.40 -0.04 0.97 0.24 1uf3A1 VAL 202 HG23 -1.61 0.00 -0.32 -0.04 0.95 -1.01 1uf3A1 VAL 203 H -0.09 0.82 0.25 -0.55 8.24 8.66 1uf3A1 VAL 203 HA -0.08 0.27 0.66 -0.75 4.13 4.23 1uf3A1 VAL 203 HB -0.05 0.02 0.15 -0.04 2.12 2.20 1uf3A1 VAL 203 HG13 -0.05 -0.02 -0.36 -0.04 0.97 0.50 1uf3A1 VAL 203 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.62 1uf3A1 PRO 204 HA -0.03 0.07 0.43 -0.51 4.44 4.39 1uf3A1 PRO 204 HB2 0.04 0.07 -0.50 -0.04 2.28 1.84 1uf3A1 PRO 204 HB3 -0.02 0.01 -0.12 -0.04 2.02 1.85 1uf3A1 PRO 204 HG2 -0.02 0.03 -0.15 -0.04 2.03 1.85 1uf3A1 PRO 204 HG3 -0.02 0.03 -0.14 -0.04 2.03 1.86 1uf3A1 PRO 204 HD2 -0.06 0.51 0.26 -0.04 3.68 4.34 1uf3A1 PRO 204 HD3 -0.09 0.16 -0.10 -0.04 3.65 3.58 1uf3A1 GLY 205 H -0.03 0.17 -0.38 -0.55 8.43 7.64 1uf3A1 GLY 205 HA2 -0.02 -0.09 0.07 -0.51 4.01 3.46 1uf3A1 GLY 205 HA3 -0.01 0.19 0.65 -0.51 4.01 4.33 1uf3A1 ASP 206 H -0.01 0.03 0.16 -0.55 8.40 8.03 1uf3A1 ASP 206 HA -0.02 0.27 0.85 -0.75 4.63 4.97 1uf3A1 ASP 206 HB2 -0.02 0.06 -0.15 -0.04 2.71 2.56 1uf3A1 ASP 206 HB3 -0.01 -0.09 0.20 -0.04 2.70 2.76 1uf3A1 LEU 207 H -0.05 0.70 0.18 -0.55 8.37 8.66 1uf3A1 LEU 207 HA 0.00 0.14 0.34 -0.75 4.35 4.07 1uf3A1 LEU 207 HB2 -0.13 0.11 0.01 -0.04 1.64 1.59 1uf3A1 LEU 207 HB3 -0.06 -0.03 -0.12 -0.04 1.64 1.38 1uf3A1 LEU 207 HG -0.38 0.09 -0.13 -0.04 1.64 1.19 1uf3A1 LEU 207 HD13 -0.14 0.00 -0.24 -0.04 0.93 0.50 1uf3A1 LEU 207 HD23 0.03 0.00 -0.13 -0.04 0.89 0.76 1uf3A1 SER 208 H -0.02 0.29 -0.13 -0.55 8.46 8.06 1uf3A1 SER 208 HA -0.01 0.11 0.57 -0.75 4.49 4.41 1uf3A1 SER 208 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 1uf3A1 SER 208 HB3 -0.01 0.24 0.28 -0.04 3.93 4.40 1uf3A1 GLU 209 H -0.00 0.30 -0.48 -0.55 8.60 7.87 1uf3A1 GLU 209 HA 0.00 0.16 0.76 -0.75 4.29 4.46 1uf3A1 GLU 209 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 1uf3A1 GLU 209 HB3 0.00 -0.00 0.21 -0.04 1.99 2.16 1uf3A1 GLU 209 HG2 -0.00 -0.08 -0.06 -0.04 2.34 2.16 1uf3A1 GLU 209 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1uf3A1 GLY 210 H 0.02 0.43 -0.55 -0.55 8.43 7.78 1uf3A1 GLY 210 HA2 0.06 0.09 0.35 -0.51 4.01 3.99 1uf3A1 GLY 210 HA3 0.05 0.01 0.49 -0.51 4.01 4.04 1uf3A1 GLU 211 H 0.03 0.32 -0.22 -0.55 8.60 8.18 1uf3A1 GLU 211 HA 0.03 0.27 0.80 -0.75 4.29 4.63 1uf3A1 GLU 211 HB2 0.00 -0.34 0.06 -0.04 2.09 1.78 1uf3A1 GLU 211 HB3 -0.03 0.11 0.18 -0.04 1.99 2.21 1uf3A1 GLU 211 HG2 -0.01 0.10 0.04 -0.04 2.34 2.43 1uf3A1 GLU 211 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 1uf3A1 TYR 212 H -0.20 0.58 0.43 -0.55 8.29 8.54 1uf3A1 TYR 212 HA 0.05 0.16 0.62 -0.75 4.56 4.63 1uf3A1 TYR 212 HB2 0.35 0.17 0.13 -0.04 3.06 3.67 1uf3A1 TYR 212 HB3 0.17 -0.03 -0.26 -0.04 2.98 2.81 1uf3A1 TYR 212 HD2 0.13 0.06 -0.33 -0.04 7.15 6.97 1uf3A1 TYR 212 HE2 0.05 -0.03 -0.36 -0.04 6.85 6.47 1uf3A1 SER 213 H 0.27 0.60 0.42 -0.55 8.46 9.21 1uf3A1 SER 213 HA -0.03 0.25 1.03 -0.75 4.49 4.99 1uf3A1 SER 213 HB2 0.04 -0.07 0.05 -0.04 3.95 3.93 1uf3A1 SER 213 HB3 0.03 -0.05 -0.02 -0.04 3.93 3.85 1uf3A1 LEU 214 H 0.10 0.58 0.29 -0.55 8.37 8.80 1uf3A1 LEU 214 HA 0.16 0.23 0.93 -0.75 4.35 4.92 1uf3A1 LEU 214 HB2 0.17 0.01 -0.03 -0.04 1.64 1.75 1uf3A1 LEU 214 HB3 0.12 -0.07 0.17 -0.04 1.64 1.82 1uf3A1 LEU 214 HG 0.22 0.02 -0.27 -0.04 1.64 1.57 1uf3A1 LEU 214 HD13 0.09 0.01 -0.24 -0.04 0.93 0.75 1uf3A1 LEU 214 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1uf3A1 LEU 215 H 0.14 0.72 0.24 -0.55 8.37 8.91 1uf3A1 LEU 215 HA 0.23 0.16 0.88 -0.75 4.35 4.86 1uf3A1 LEU 215 HB2 0.17 -0.07 -0.07 -0.04 1.64 1.63 1uf3A1 LEU 215 HB3 0.22 0.06 -0.07 -0.04 1.64 1.80 1uf3A1 LEU 215 HG 0.02 0.04 -0.05 -0.04 1.64 1.62 1uf3A1 LEU 215 HD13 -0.44 0.00 -0.16 -0.04 0.93 0.29 1uf3A1 LEU 215 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.60 1uf3A1 ASP 216 H 0.27 0.88 0.29 -0.55 8.40 9.30 1uf3A1 ASP 216 HA -0.22 0.18 0.81 -0.75 4.63 4.64 1uf3A1 ASP 216 HB2 0.25 0.07 -0.00 -0.04 2.71 2.98 1uf3A1 ASP 216 HB3 0.04 -0.04 0.20 -0.04 2.70 2.86 1uf3A1 LEU 217 H -0.11 0.74 0.18 -0.55 8.37 8.64 1uf3A1 LEU 217 HA 0.16 0.04 0.31 -0.75 4.35 4.10 1uf3A1 LEU 217 HB2 -0.08 0.15 0.18 -0.04 1.64 1.85 1uf3A1 LEU 217 HB3 0.01 0.03 -0.11 -0.04 1.64 1.54 1uf3A1 LEU 217 HG 0.04 -0.05 -0.13 -0.04 1.64 1.46 1uf3A1 LEU 217 HD13 -0.34 0.00 -0.22 -0.04 0.93 0.34 1uf3A1 LEU 217 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1uf3A1 ARG 218 H -0.15 0.10 -0.09 -0.55 8.46 7.77 1uf3A1 ARG 218 HA -0.05 0.15 0.45 -0.75 4.34 4.13 1uf3A1 ARG 218 HB2 -0.09 -0.06 0.03 -0.04 1.90 1.75 1uf3A1 ARG 218 HB3 -0.05 0.02 0.02 -0.04 1.80 1.76 1uf3A1 ARG 218 HG2 0.00 0.07 0.02 -0.04 1.67 1.72 1uf3A1 ARG 218 HG3 -0.07 -0.03 0.07 -0.04 1.67 1.60 1uf3A1 ARG 218 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1uf3A1 ARG 218 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1uf3A1 ALA 219 H -0.16 0.05 -0.29 -0.55 8.40 7.46 1uf3A1 ALA 219 HA -0.15 0.19 0.70 -0.75 4.34 4.33 1uf3A1 ALA 219 HB3 -0.08 -0.02 0.02 -0.04 1.41 1.28 1uf3A1 ARG 220 H -0.51 0.31 -0.23 -0.55 8.46 7.49 1uf3A1 ARG 220 HA -2.75 0.01 0.24 -0.75 4.34 1.08 1uf3A1 ARG 220 HB2 -0.67 0.12 -0.04 -0.04 1.90 1.26 1uf3A1 ARG 220 HB3 -1.78 -0.07 0.15 -0.04 1.80 0.05 1uf3A1 ARG 220 HG2 -0.78 0.03 0.02 -0.04 1.67 0.90 1uf3A1 ARG 220 HG3 -0.46 0.06 -0.23 -0.04 1.67 1.00 1uf3A1 ARG 220 HD2 -0.29 -0.06 -0.08 -0.04 3.22 2.76 1uf3A1 ARG 220 HD3 -0.40 -0.04 -0.04 -0.04 3.22 2.70 1uf3A1 LYS 221 H -0.30 0.23 -0.09 -0.55 8.42 7.71 1uf3A1 LYS 221 HA -0.05 0.19 0.79 -0.75 4.32 4.49 1uf3A1 LYS 221 HB2 -0.02 -0.10 -0.04 -0.04 1.87 1.67 1uf3A1 LYS 221 HB3 0.04 0.02 -0.05 -0.04 1.79 1.77 1uf3A1 LYS 221 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.41 1uf3A1 LYS 221 HG3 -0.11 0.26 -0.27 -0.04 1.46 1.30 1uf3A1 LYS 221 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 1uf3A1 LYS 221 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1uf3A1 LYS 221 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 1uf3A1 LYS 221 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 1uf3A1 LEU 222 H 0.08 0.22 0.13 -0.55 8.37 8.26 1uf3A1 LEU 222 HA 0.16 0.23 1.00 -0.75 4.35 4.99 1uf3A1 LEU 222 HB2 0.09 -0.03 -0.08 -0.04 1.64 1.58 1uf3A1 LEU 222 HB3 0.06 0.04 -0.14 -0.04 1.64 1.56 1uf3A1 LEU 222 HG -0.11 0.00 -0.33 -0.04 1.64 1.16 1uf3A1 LEU 222 HD13 0.00 -0.00 -0.25 -0.04 0.93 0.64 1uf3A1 LEU 222 HD23 -0.11 0.01 -0.22 -0.04 0.89 0.53 1uf3A1 GLU 223 H 0.10 0.56 0.31 -0.55 8.60 9.02 1uf3A1 GLU 223 HA 0.05 0.11 0.87 -0.75 4.29 4.57 1uf3A1 GLU 223 HB2 0.08 0.05 0.18 -0.04 2.09 2.36 1uf3A1 GLU 223 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1uf3A1 GLU 223 HG2 0.04 -0.01 0.04 -0.04 2.34 2.38 1uf3A1 GLU 223 HG3 0.08 -0.03 -0.21 -0.04 2.34 2.15 1uf3A1 THR 224 H -0.01 0.13 0.17 -0.55 8.28 8.03 1uf3A1 THR 224 HA -0.13 0.28 1.07 -0.75 4.39 4.85 1uf3A1 THR 224 HB -0.02 -0.04 0.11 -0.04 4.32 4.34 1uf3A1 THR 224 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 1uf3A1 GLY 225 H -0.46 0.57 0.43 -0.55 8.43 8.41 1uf3A1 GLY 225 HA2 -0.19 0.08 0.59 -0.51 4.01 3.98 1uf3A1 GLY 225 HA3 -0.63 0.06 0.29 -0.51 4.01 3.21 1uf3A1 ASN 226 H 0.04 0.33 0.20 -0.55 8.53 8.56 1uf3A1 ASN 226 HA 0.13 0.41 0.78 -0.75 4.76 5.32 1uf3A1 ASN 226 HB2 -0.01 0.01 -0.13 -0.04 2.88 2.70 1uf3A1 ASN 226 HB3 0.03 -0.04 0.04 -0.04 2.79 2.79 1uf3A1 ASN 226 HD21 0.02 0.40 0.16 -0.04 7.03 7.57 1uf3A1 ASN 226 HD22 0.01 -0.06 -0.09 -0.04 7.74 7.55 1uf3A1 VAL 227 H 0.21 0.51 0.22 -0.55 8.24 8.63 1uf3A1 VAL 227 HA 0.14 0.19 0.60 -0.75 4.13 4.31 1uf3A1 VAL 227 HB 0.06 -0.03 0.14 -0.04 2.12 2.25 1uf3A1 VAL 227 HG13 0.11 0.04 -0.15 -0.04 0.97 0.93 1uf3A1 VAL 227 HG23 0.08 0.01 0.00 -0.04 0.95 1.01 1uf3A1 ARG 228 H 0.07 0.09 -0.47 -0.55 8.46 7.60 1uf3A1 ARG 228 HA 0.03 0.08 0.14 -0.75 4.34 3.83 1uf3A1 ARG 228 HB2 0.03 0.03 0.00 -0.04 1.90 1.93 1uf3A1 ARG 228 HB3 0.02 0.00 0.03 -0.04 1.80 1.82 1uf3A1 ARG 228 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1uf3A1 ARG 228 HG3 0.02 0.00 -0.01 -0.04 1.67 1.65 1uf3A1 ARG 228 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1uf3A1 ARG 228 HD3 0.04 -0.06 -0.16 -0.04 3.22 2.99