============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 5 0.840 27.608 15.370 60.059 -99.200 -91.000 TRP 15 1.040 20.910 21.400 46.377 -99.200 -91.000 TRP6 15 1.020 21.397 21.618 44.077 -99.200 -91.000 PHE 38 1.000 26.820 10.230 53.037 -99.200 -91.000 TRP 43 1.040 35.086 8.451 48.054 -99.200 -91.000 TRP6 43 1.020 37.032 8.459 46.710 -99.200 -91.000 PHE 44 1.000 28.384 15.249 50.202 -99.200 -91.000 PHE 55 1.000 30.247 18.258 46.047 -99.200 -91.000 TYR 69 0.840 33.799 9.676 30.971 -99.200 -91.000 TRP 87 1.040 14.365 23.605 36.869 -99.200 -91.000 TRP6 87 1.020 15.745 24.576 35.213 -99.200 -91.000 HIS 94 0.900 12.634 27.816 35.875 -99.200 -91.000 PHE 98 1.000 28.549 27.222 39.288 -99.200 -91.000 PHE 102 1.000 36.225 23.120 37.314 -99.200 -91.000 HIS 104 0.900 44.484 15.688 41.838 -99.200 -91.000 HIS 111 0.900 39.139 16.076 28.567 -99.200 -91.000 HIS 118 0.900 21.250 15.200 32.505 -99.200 -91.000 PHE 127 1.000 29.827 27.474 34.481 -99.200 -91.000 TYR 135 0.840 37.034 24.393 26.257 -99.200 -91.000 HIS 143 0.900 37.047 21.548 22.995 -99.200 -91.000 HIS 144 0.900 28.088 27.150 22.708 -99.200 -91.000 TYR 151 0.840 39.984 27.166 37.044 -99.200 -91.000 PHE 157 1.000 34.260 28.643 38.213 -99.200 -91.000 PHE 161 1.000 24.595 26.514 34.258 -99.200 -91.000 TYR 171 0.840 24.821 36.094 33.175 -99.200 -91.000 TYR 172 0.840 35.151 32.618 34.688 -99.200 -91.000 HIS 182 0.900 17.203 23.158 26.958 -99.200 -91.000 TYR 188 0.840 18.333 16.702 36.331 -99.200 -91.000 PHE 189 1.000 19.629 25.360 37.748 -99.200 -91.000 TYR 194 0.840 29.448 13.351 34.758 -99.200 -91.000 TYR 210 0.840 42.211 13.113 43.667 -99.200 -91.000 TYR 216 0.840 35.418 27.060 48.425 -99.200 -91.000 HIS 222 0.900 13.765 26.565 40.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uaiA1 GLU 2 HA -0.01 0.00 0.22 -0.75 4.29 3.76 1uaiA1 GLU 2 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1uaiA1 GLU 2 HB3 -0.06 -0.33 0.06 -0.04 1.99 1.62 1uaiA1 GLU 2 HG2 -0.03 0.05 0.05 -0.04 2.34 2.37 1uaiA1 GLU 2 HG3 -0.06 0.02 0.00 -0.04 2.34 2.26 1uaiA1 PRO 3 HA -0.01 0.19 0.29 -0.51 4.44 4.40 1uaiA1 PRO 3 HB2 -0.01 0.12 0.06 -0.04 2.28 2.41 1uaiA1 PRO 3 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 1uaiA1 PRO 3 HG2 -0.02 0.04 -0.10 -0.04 2.03 1.90 1uaiA1 PRO 3 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1uaiA1 PRO 3 HD2 -0.03 0.05 0.35 -0.04 3.68 4.01 1uaiA1 PRO 3 HD3 -0.02 0.11 -0.26 -0.04 3.65 3.44 1uaiA1 CYS 4 H -0.07 0.13 -0.16 -0.55 8.50 7.86 1uaiA1 CYS 4 HA -0.09 0.22 0.75 -0.75 4.58 4.71 1uaiA1 CYS 4 HB2 -0.09 -0.01 -0.05 -0.04 2.97 2.78 1uaiA1 CYS 4 HB3 -0.09 0.02 0.09 -0.04 2.97 2.95 1uaiA1 ASP 5 H -0.16 0.05 -0.16 -0.55 8.40 7.58 1uaiA1 ASP 5 HA -0.32 0.21 0.75 -0.75 4.63 4.52 1uaiA1 ASP 5 HB2 -0.50 0.01 0.03 -0.04 2.71 2.21 1uaiA1 ASP 5 HB3 -0.85 0.02 -0.02 -0.04 2.70 1.81 1uaiA1 TYR 6 H -0.12 0.14 -0.06 -0.55 8.29 7.70 1uaiA1 TYR 6 HA -0.16 0.29 0.90 -0.75 4.56 4.83 1uaiA1 TYR 6 HB2 -0.03 -0.02 -0.00 -0.04 3.06 2.97 1uaiA1 TYR 6 HB3 -0.03 0.08 -0.04 -0.04 2.98 2.94 1uaiA1 TYR 6 HD2 -0.05 0.04 -0.24 -0.04 7.15 6.85 1uaiA1 TYR 6 HE2 -0.02 -0.00 -0.10 -0.04 6.85 6.68 1uaiA1 PRO 7 HA -0.23 0.06 0.31 -0.51 4.44 4.08 1uaiA1 PRO 7 HB2 -0.31 0.08 -0.03 -0.04 2.28 1.98 1uaiA1 PRO 7 HB3 -0.58 -0.00 -0.05 -0.04 2.02 1.35 1uaiA1 PRO 7 HG2 -1.87 0.10 -0.17 -0.04 2.03 0.05 1uaiA1 PRO 7 HG3 -0.75 -0.08 -0.31 -0.04 2.03 0.85 1uaiA1 PRO 7 HD2 -0.17 0.52 0.28 -0.04 3.68 4.26 1uaiA1 PRO 7 HD3 -0.28 0.08 0.14 -0.04 3.65 3.55 1uaiA1 ALA 8 H 0.07 0.21 -0.35 -0.55 8.40 7.79 1uaiA1 ALA 8 HA 0.08 0.06 0.39 -0.75 4.34 4.12 1uaiA1 ALA 8 HB3 0.09 0.06 0.06 -0.04 1.41 1.59 1uaiA1 GLN 9 H 0.04 0.54 -0.52 -0.55 8.47 7.98 1uaiA1 GLN 9 HA 0.04 0.11 0.74 -0.75 4.36 4.50 1uaiA1 GLN 9 HB2 0.01 0.17 0.03 -0.04 2.15 2.32 1uaiA1 GLN 9 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 1uaiA1 GLN 9 HG2 0.09 0.04 -0.01 -0.04 2.40 2.48 1uaiA1 GLN 9 HG3 0.16 -0.05 -0.05 -0.04 2.39 2.41 1uaiA1 GLN 9 HE21 0.05 -0.07 0.02 -0.04 6.97 6.93 1uaiA1 GLN 9 HE22 0.11 0.04 0.01 -0.04 7.69 7.81 1uaiA1 GLN 10 H -0.02 0.34 -0.11 -0.55 8.47 8.14 1uaiA1 GLN 10 HA -0.01 0.17 0.73 -0.75 4.36 4.50 1uaiA1 GLN 10 HB2 -0.08 0.05 0.04 -0.04 2.15 2.11 1uaiA1 GLN 10 HB3 -0.06 -0.04 -0.12 -0.04 2.02 1.76 1uaiA1 GLN 10 HG2 -0.07 0.11 -0.13 -0.04 2.40 2.27 1uaiA1 GLN 10 HG3 -0.11 -0.07 -0.17 -0.04 2.39 2.00 1uaiA1 GLN 10 HE21 -0.02 0.11 -0.22 -0.04 6.97 6.80 1uaiA1 GLN 10 HE22 -0.05 0.44 -0.13 -0.04 7.69 7.90 1uaiA1 LEU 11 H 0.00 0.38 0.07 -0.55 8.37 8.28 1uaiA1 LEU 11 HA 0.02 0.16 0.74 -0.75 4.35 4.51 1uaiA1 LEU 11 HB2 -0.01 -0.02 -0.18 -0.04 1.64 1.39 1uaiA1 LEU 11 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.47 1uaiA1 LEU 11 HG -0.05 -0.03 -0.40 -0.04 1.64 1.13 1uaiA1 LEU 11 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1uaiA1 LEU 11 HD23 -0.02 0.04 -0.31 -0.04 0.89 0.56 1uaiA1 ASP 12 H 0.08 0.19 0.08 -0.55 8.40 8.20 1uaiA1 ASP 12 HA 0.10 0.18 0.65 -0.75 4.63 4.81 1uaiA1 ASP 12 HB2 0.09 0.07 0.13 -0.04 2.71 2.96 1uaiA1 ASP 12 HB3 0.15 0.02 0.26 -0.04 2.70 3.09 1uaiA1 LEU 13 H 0.14 0.37 0.10 -0.55 8.37 8.44 1uaiA1 LEU 13 HA 0.42 0.16 0.53 -0.75 4.35 4.71 1uaiA1 LEU 13 HB2 0.18 0.04 -0.07 -0.04 1.64 1.75 1uaiA1 LEU 13 HB3 0.25 -0.00 -0.04 -0.04 1.64 1.80 1uaiA1 LEU 13 HG 0.10 0.18 -0.30 -0.04 1.64 1.58 1uaiA1 LEU 13 HD13 0.26 -0.01 -0.25 -0.04 0.93 0.89 1uaiA1 LEU 13 HD23 -0.03 0.00 -0.31 -0.04 0.89 0.52 1uaiA1 THR 14 H 0.20 0.08 -0.41 -0.55 8.28 7.60 1uaiA1 THR 14 HA 0.12 0.09 0.26 -0.75 4.39 4.11 1uaiA1 THR 14 HB 0.11 -0.03 0.02 -0.04 4.32 4.37 1uaiA1 THR 14 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.05 1uaiA1 ASP 15 H 0.15 0.15 -0.29 -0.55 8.40 7.86 1uaiA1 ASP 15 HA -0.05 0.11 0.69 -0.75 4.63 4.62 1uaiA1 ASP 15 HB2 -0.16 0.04 0.10 -0.04 2.71 2.65 1uaiA1 ASP 15 HB3 -0.25 0.29 0.09 -0.04 2.70 2.79 1uaiA1 TRP 16 H 0.19 0.59 -0.36 -0.55 7.97 7.84 1uaiA1 TRP 16 HA 0.06 0.17 0.73 -0.75 4.62 4.82 1uaiA1 TRP 16 HB2 0.09 0.05 -0.14 -0.04 3.23 3.19 1uaiA1 TRP 16 HB3 0.08 0.01 0.00 -0.04 3.23 3.28 1uaiA1 TRP 16 HD1 0.09 -0.13 -0.29 -0.04 7.22 6.85 1uaiA1 TRP 16 HE1 0.09 0.02 -0.10 -0.04 10.20 10.17 1uaiA1 TRP 16 HE3 0.09 -0.00 -0.55 -0.04 7.59 7.09 1uaiA1 TRP 16 HZ2 0.09 -0.05 -0.16 -0.04 7.44 7.28 1uaiA1 TRP 16 HZ3 0.18 0.08 -0.41 -0.04 7.13 6.94 1uaiA1 TRP 16 HH2 0.18 -0.05 -0.20 -0.04 7.19 7.08 1uaiA1 LYS 17 H 0.29 0.41 0.35 -0.55 8.42 8.93 1uaiA1 LYS 17 HA 0.07 0.17 0.75 -0.75 4.32 4.55 1uaiA1 LYS 17 HB2 -0.02 0.04 0.06 -0.04 1.87 1.91 1uaiA1 LYS 17 HB3 0.02 0.02 -0.05 -0.04 1.79 1.73 1uaiA1 LYS 17 HG2 0.02 0.07 -0.06 -0.04 1.46 1.45 1uaiA1 LYS 17 HG3 0.01 -0.02 -0.34 -0.04 1.46 1.07 1uaiA1 LYS 17 HD2 -0.05 0.00 -0.16 -0.04 1.69 1.44 1uaiA1 LYS 17 HD3 -0.05 0.00 -0.14 -0.04 1.68 1.45 1uaiA1 LYS 17 HE2 -0.10 -0.00 -0.15 -0.04 2.99 2.70 1uaiA1 LYS 17 HE3 -0.07 -0.00 -0.17 -0.04 2.99 2.71 1uaiA1 VAL 18 H -0.07 0.54 0.31 -0.55 8.24 8.47 1uaiA1 VAL 18 HA -0.03 0.27 1.12 -0.75 4.13 4.74 1uaiA1 VAL 18 HB -0.32 -0.02 -0.13 -0.04 2.12 1.60 1uaiA1 VAL 18 HG13 -0.34 0.02 -0.03 -0.04 0.97 0.58 1uaiA1 VAL 18 HG23 -0.43 0.02 -0.21 -0.04 0.95 0.28 1uaiA1 THR 19 H -0.04 0.61 0.30 -0.55 8.28 8.60 1uaiA1 THR 19 HA -0.06 0.21 0.92 -0.75 4.39 4.70 1uaiA1 THR 19 HB -0.05 -0.06 0.05 -0.04 4.32 4.22 1uaiA1 THR 19 HG23 -0.05 0.05 -0.12 -0.04 1.22 1.06 1uaiA1 LEU 20 H -0.04 0.68 0.27 -0.55 8.37 8.73 1uaiA1 LEU 20 HA 0.04 0.18 1.08 -0.75 4.35 4.90 1uaiA1 LEU 20 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 1uaiA1 LEU 20 HB3 0.06 -0.05 0.19 -0.04 1.64 1.79 1uaiA1 LEU 20 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 1uaiA1 LEU 20 HD13 0.18 -0.02 -0.15 -0.04 0.93 0.90 1uaiA1 LEU 20 HD23 0.17 0.01 -0.12 -0.04 0.89 0.91 1uaiA1 PRO 21 HA -0.12 0.28 0.84 -0.51 4.44 4.94 1uaiA1 PRO 21 HB2 -0.40 -0.13 0.28 -0.04 2.28 1.98 1uaiA1 PRO 21 HB3 -0.11 0.04 0.10 -0.04 2.02 2.00 1uaiA1 PRO 21 HG2 -1.06 -0.07 0.04 -0.04 2.03 0.91 1uaiA1 PRO 21 HG3 -0.21 0.27 0.26 -0.04 2.03 2.31 1uaiA1 PRO 21 HD2 -0.02 -0.01 0.29 -0.04 3.68 3.90 1uaiA1 PRO 21 HD3 0.05 0.23 0.33 -0.04 3.65 4.22 1uaiA1 ILE 22 H -0.14 0.12 -0.19 -0.55 8.25 7.49 1uaiA1 ILE 22 HA -0.17 0.19 0.91 -0.75 4.18 4.36 1uaiA1 ILE 22 HB -0.01 -0.03 0.13 -0.04 1.89 1.93 1uaiA1 ILE 22 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.43 1uaiA1 ILE 22 HG13 0.03 -0.01 -0.19 -0.04 1.21 1.00 1uaiA1 ILE 22 HG23 -0.36 0.01 -0.09 -0.04 0.93 0.45 1uaiA1 ILE 22 HD13 0.24 0.01 -0.04 -0.04 0.88 1.05 1uaiA1 GLY 23 H -0.03 0.20 0.18 -0.55 8.43 8.24 1uaiA1 GLY 23 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1uaiA1 GLY 23 HA3 -0.02 0.32 0.86 -0.51 4.01 4.66 1uaiA1 SER 24 H -0.01 0.17 0.13 -0.55 8.46 8.20 1uaiA1 SER 24 HA -0.00 0.07 0.54 -0.75 4.49 4.35 1uaiA1 SER 24 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 1uaiA1 SER 24 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 1uaiA1 SER 25 H -0.01 0.08 0.12 -0.55 8.46 8.11 1uaiA1 SER 25 HA -0.01 0.01 0.32 -0.75 4.49 4.05 1uaiA1 SER 25 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.03 1uaiA1 SER 25 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 1uaiA1 GLY 26 H -0.01 0.10 0.06 -0.55 8.43 8.03 1uaiA1 GLY 26 HA2 -0.01 0.33 0.23 -0.51 4.01 4.05 1uaiA1 GLY 26 HA3 -0.01 0.02 0.20 -0.51 4.01 3.71 1uaiA1 LYS 27 H -0.02 0.55 -0.53 -0.55 8.42 7.87 1uaiA1 LYS 27 HA -0.02 0.15 0.78 -0.75 4.32 4.47 1uaiA1 LYS 27 HB2 -0.02 0.04 -0.24 -0.04 1.87 1.61 1uaiA1 LYS 27 HB3 -0.02 -0.10 -0.05 -0.04 1.79 1.59 1uaiA1 LYS 27 HG2 -0.03 0.04 -0.21 -0.04 1.46 1.22 1uaiA1 LYS 27 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 1uaiA1 LYS 27 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1uaiA1 LYS 27 HD3 -0.02 -0.10 -0.03 -0.04 1.68 1.50 1uaiA1 LYS 27 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1uaiA1 LYS 27 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.89 1uaiA1 PRO 28 HA -0.04 0.14 0.33 -0.51 4.44 4.36 1uaiA1 PRO 28 HB2 -0.04 -0.08 -0.00 -0.04 2.28 2.12 1uaiA1 PRO 28 HB3 -0.04 0.44 0.10 -0.04 2.02 2.49 1uaiA1 PRO 28 HG2 -0.02 -0.06 -0.15 -0.04 2.03 1.76 1uaiA1 PRO 28 HG3 -0.02 0.07 -0.59 -0.04 2.03 1.44 1uaiA1 PRO 28 HD2 -0.03 0.08 -0.05 -0.04 3.68 3.64 1uaiA1 PRO 28 HD3 -0.02 0.10 -0.77 -0.04 3.65 2.92 1uaiA1 SER 29 H -0.03 0.59 0.39 -0.55 8.46 8.87 1uaiA1 SER 29 HA -0.04 0.05 0.53 -0.75 4.49 4.27 1uaiA1 SER 29 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.90 1uaiA1 SER 29 HB3 -0.04 0.01 -0.00 -0.04 3.93 3.85 1uaiA1 GLU 30 H -0.08 0.19 0.25 -0.55 8.60 8.42 1uaiA1 GLU 30 HA -0.11 0.35 1.09 -0.75 4.29 4.87 1uaiA1 GLU 30 HB2 -0.08 -0.07 0.05 -0.04 2.09 1.96 1uaiA1 GLU 30 HB3 -0.08 0.00 -0.02 -0.04 1.99 1.85 1uaiA1 GLU 30 HG2 -0.07 0.03 -0.10 -0.04 2.34 2.16 1uaiA1 GLU 30 HG3 -0.06 0.10 -0.17 -0.04 2.34 2.17 1uaiA1 ILE 31 H -0.19 0.54 0.28 -0.55 8.25 8.33 1uaiA1 ILE 31 HA -0.23 0.15 0.96 -0.75 4.18 4.31 1uaiA1 ILE 31 HB -0.49 -0.03 0.07 -0.04 1.89 1.41 1uaiA1 ILE 31 HG12 -0.59 -0.05 -0.39 -0.04 1.49 0.42 1uaiA1 ILE 31 HG13 -2.29 -0.00 -0.14 -0.04 1.21 -1.26 1uaiA1 ILE 31 HG23 -0.36 0.00 -0.20 -0.04 0.93 0.33 1uaiA1 ILE 31 HD13 -0.39 0.05 -0.03 -0.04 0.88 0.47 1uaiA1 GLU 32 H -0.10 0.17 0.14 -0.55 8.60 8.26 1uaiA1 GLU 32 HA -0.02 0.19 0.99 -0.75 4.29 4.69 1uaiA1 GLU 32 HB2 -0.04 0.04 0.05 -0.04 2.09 2.10 1uaiA1 GLU 32 HB3 -0.02 0.13 0.19 -0.04 1.99 2.25 1uaiA1 GLU 32 HG2 -0.05 0.01 -0.13 -0.04 2.34 2.13 1uaiA1 GLU 32 HG3 -0.07 -0.09 -0.18 -0.04 2.34 1.96 1uaiA1 GLN 33 H 0.01 0.33 0.25 -0.55 8.47 8.51 1uaiA1 GLN 33 HA 0.02 -0.20 0.49 -0.75 4.36 3.92 1uaiA1 GLN 33 HB2 0.02 0.15 0.18 -0.04 2.15 2.46 1uaiA1 GLN 33 HB3 0.03 -0.01 0.11 -0.04 2.02 2.10 1uaiA1 GLN 33 HG2 0.08 0.12 0.16 -0.04 2.40 2.72 1uaiA1 GLN 33 HG3 0.07 0.25 0.15 -0.04 2.39 2.82 1uaiA1 GLN 33 HE21 0.11 -0.09 -0.30 -0.04 6.97 6.66 1uaiA1 GLN 33 HE22 0.15 0.49 -0.25 -0.04 7.69 8.05 1uaiA1 PRO 34 HA 0.02 0.05 0.40 -0.51 4.44 4.40 1uaiA1 PRO 34 HB2 0.00 0.03 0.07 -0.04 2.28 2.33 1uaiA1 PRO 34 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1uaiA1 PRO 34 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 1uaiA1 PRO 34 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1uaiA1 PRO 34 HD2 -0.01 0.10 0.39 -0.04 3.68 4.13 1uaiA1 PRO 34 HD3 -0.00 0.14 0.10 -0.04 3.65 3.85 1uaiA1 ALA 35 H -0.01 0.29 -0.02 -0.55 8.40 8.11 1uaiA1 ALA 35 HA -0.00 0.06 0.39 -0.75 4.34 4.04 1uaiA1 ALA 35 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1uaiA1 LEU 36 H 0.01 0.35 -0.31 -0.55 8.37 7.87 1uaiA1 LEU 36 HA 0.15 0.03 0.22 -0.75 4.35 4.00 1uaiA1 LEU 36 HB2 0.03 0.03 -0.42 -0.04 1.64 1.24 1uaiA1 LEU 36 HB3 0.08 -0.02 -0.25 -0.04 1.64 1.41 1uaiA1 LEU 36 HG 0.21 -0.04 -0.26 -0.04 1.64 1.50 1uaiA1 LEU 36 HD13 0.24 -0.00 -0.06 -0.04 0.93 1.06 1uaiA1 LEU 36 HD23 0.15 0.04 -0.17 -0.04 0.89 0.87 1uaiA1 ASP 37 H 0.03 0.32 -0.48 -0.55 8.40 7.72 1uaiA1 ASP 37 HA 0.05 -0.01 0.30 -0.75 4.63 4.21 1uaiA1 ASP 37 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 1uaiA1 ASP 37 HB3 -0.02 0.11 0.03 -0.04 2.70 2.77 1uaiA1 THR 38 H -0.09 0.43 -0.41 -0.55 8.28 7.66 1uaiA1 THR 38 HA -1.21 0.14 0.79 -0.75 4.39 3.36 1uaiA1 THR 38 HB -0.65 -0.03 0.17 -0.04 4.32 3.77 1uaiA1 THR 38 HG23 -0.23 -0.02 -0.17 -0.04 1.22 0.76 1uaiA1 PHE 39 H 0.05 0.40 -0.15 -0.55 8.34 8.09 1uaiA1 PHE 39 HA 0.03 0.17 1.00 -0.75 4.62 5.07 1uaiA1 PHE 39 HB2 0.03 0.07 -0.14 -0.04 3.15 3.07 1uaiA1 PHE 39 HB3 0.13 0.01 0.06 -0.04 3.06 3.23 1uaiA1 PHE 39 HD2 0.19 0.01 -0.11 -0.04 7.28 7.33 1uaiA1 PHE 39 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.31 1uaiA1 PHE 39 HZ 0.12 -0.03 -0.14 -0.04 7.32 7.22 1uaiA1 ALA 40 H -0.66 0.32 0.22 -0.55 8.40 7.74 1uaiA1 ALA 40 HA -0.36 0.18 0.63 -0.75 4.34 4.04 1uaiA1 ALA 40 HB3 -0.12 -0.00 0.07 -0.04 1.41 1.31 1uaiA1 THR 41 H -0.18 0.76 0.18 -0.55 8.28 8.49 1uaiA1 THR 41 HA -0.12 0.11 0.68 -0.75 4.39 4.30 1uaiA1 THR 41 HB -0.01 0.07 -0.08 -0.04 4.32 4.26 1uaiA1 THR 41 HG23 0.35 -0.03 0.05 -0.04 1.22 1.55 1uaiA1 ALA 42 H -0.15 0.18 0.05 -0.55 8.40 7.93 1uaiA1 ALA 42 HA -0.29 0.04 0.43 -0.75 4.34 3.77 1uaiA1 ALA 42 HB3 -0.21 0.03 0.04 -0.04 1.41 1.23 1uaiA1 PRO 43 HA -0.38 0.03 0.28 -0.51 4.44 3.86 1uaiA1 PRO 43 HB2 -0.50 0.04 0.02 -0.04 2.28 1.79 1uaiA1 PRO 43 HB3 -0.46 0.01 0.02 -0.04 2.02 1.55 1uaiA1 PRO 43 HG2 -1.80 0.06 -0.11 -0.04 2.03 0.14 1uaiA1 PRO 43 HG3 -0.94 0.03 -0.01 -0.04 2.03 1.07 1uaiA1 PRO 43 HD2 -2.15 0.09 0.36 -0.04 3.68 1.94 1uaiA1 PRO 43 HD3 -0.74 0.10 0.00 -0.04 3.65 2.97 1uaiA1 TRP 44 H -0.91 0.18 -0.10 -0.55 7.97 6.60 1uaiA1 TRP 44 HA 0.01 0.04 0.52 -0.75 4.62 4.43 1uaiA1 TRP 44 HB2 0.10 0.02 0.09 -0.04 3.23 3.40 1uaiA1 TRP 44 HB3 0.09 0.11 0.23 -0.04 3.23 3.61 1uaiA1 TRP 44 HD1 0.05 -0.00 -0.09 -0.04 7.22 7.14 1uaiA1 TRP 44 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 1uaiA1 TRP 44 HE3 -0.03 0.19 -0.19 -0.04 7.59 7.51 1uaiA1 TRP 44 HZ2 -0.00 -0.02 -0.00 -0.04 7.44 7.38 1uaiA1 TRP 44 HZ3 -0.11 -0.00 -0.15 -0.04 7.13 6.83 1uaiA1 TRP 44 HH2 -0.03 -0.02 0.00 -0.04 7.19 7.11 1uaiA1 PHE 45 H 0.11 0.53 -0.07 -0.55 8.34 8.35 1uaiA1 PHE 45 HA -0.23 0.32 0.83 -0.75 4.62 4.79 1uaiA1 PHE 45 HB2 0.14 0.06 -0.13 -0.04 3.15 3.17 1uaiA1 PHE 45 HB3 0.09 -0.10 0.12 -0.04 3.06 3.13 1uaiA1 PHE 45 HD2 -0.25 -0.01 -0.05 -0.04 7.28 6.93 1uaiA1 PHE 45 HE2 0.09 0.04 -0.11 -0.04 7.38 7.36 1uaiA1 PHE 45 HZ 0.08 -0.02 -0.14 -0.04 7.32 7.20 1uaiA1 GLN 46 H -0.43 0.61 0.22 -0.55 8.47 8.32 1uaiA1 GLN 46 HA -0.44 0.11 0.69 -0.75 4.36 3.97 1uaiA1 GLN 46 HB2 -0.24 0.09 0.04 -0.04 2.15 2.00 1uaiA1 GLN 46 HB3 -0.24 -0.09 -0.41 -0.04 2.02 1.24 1uaiA1 GLN 46 HG2 -0.22 0.04 -0.23 -0.04 2.40 1.95 1uaiA1 GLN 46 HG3 -0.23 0.01 -0.46 -0.04 2.39 1.67 1uaiA1 GLN 46 HE21 -0.15 -0.08 -0.05 -0.04 6.97 6.65 1uaiA1 GLN 46 HE22 -0.16 0.42 -0.05 -0.04 7.69 7.85 1uaiA1 VAL 47 H -0.27 0.20 0.03 -0.55 8.24 7.65 1uaiA1 VAL 47 HA -0.24 0.14 0.64 -0.75 4.13 3.92 1uaiA1 VAL 47 HB -0.17 0.14 -0.03 -0.04 2.12 2.02 1uaiA1 VAL 47 HG13 -0.11 0.06 0.00 -0.04 0.97 0.88 1uaiA1 VAL 47 HG23 -0.17 -0.05 -0.50 -0.04 0.95 0.19 1uaiA1 ASN 48 H -0.15 0.43 0.25 -0.55 8.53 8.51 1uaiA1 ASN 48 HA -0.12 0.14 0.44 -0.75 4.76 4.47 1uaiA1 ASN 48 HB2 -0.03 -0.05 0.07 -0.04 2.88 2.83 1uaiA1 ASN 48 HB3 -0.09 0.07 -0.05 -0.04 2.79 2.68 1uaiA1 ASN 48 HD21 0.20 0.02 -0.16 -0.04 7.03 7.06 1uaiA1 ASN 48 HD22 0.07 0.09 -0.14 -0.04 7.74 7.72 1uaiA1 ALA 49 H -0.06 0.14 0.12 -0.55 8.40 8.05 1uaiA1 ALA 49 HA -0.07 0.16 0.37 -0.75 4.34 4.05 1uaiA1 ALA 49 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1uaiA1 LYS 50 H -0.01 -0.01 -0.27 -0.55 8.42 7.57 1uaiA1 LYS 50 HA -0.01 0.18 0.47 -0.75 4.32 4.20 1uaiA1 LYS 50 HB2 0.03 -0.09 -0.04 -0.04 1.87 1.73 1uaiA1 LYS 50 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 1uaiA1 LYS 50 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.44 1uaiA1 LYS 50 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.29 1uaiA1 LYS 50 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1uaiA1 LYS 50 HD3 0.01 0.04 -0.03 -0.04 1.68 1.65 1uaiA1 LYS 50 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1uaiA1 LYS 50 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1uaiA1 CYS 51 H -0.04 0.43 -0.60 -0.55 8.50 7.75 1uaiA1 CYS 51 HA -0.05 0.05 0.24 -0.75 4.58 4.07 1uaiA1 CYS 51 HB2 -0.05 0.03 -0.15 -0.04 2.97 2.77 1uaiA1 CYS 51 HB3 -0.03 0.15 -0.02 -0.04 2.97 3.03 1uaiA1 THR 52 H 0.03 -0.16 -0.13 -0.55 8.28 7.47 1uaiA1 THR 52 HA 0.05 0.30 0.93 -0.75 4.39 4.92 1uaiA1 THR 52 HB 0.15 0.00 0.02 -0.04 4.32 4.45 1uaiA1 THR 52 HG23 0.02 0.07 -0.21 -0.04 1.22 1.06 1uaiA1 GLY 53 H -0.03 -0.04 0.15 -0.55 8.43 7.96 1uaiA1 GLY 53 HA2 -0.11 0.25 0.50 -0.51 4.01 4.13 1uaiA1 GLY 53 HA3 -0.45 0.04 0.28 -0.51 4.01 3.37 1uaiA1 VAL 54 H -0.29 0.69 0.31 -0.55 8.24 8.40 1uaiA1 VAL 54 HA -0.32 0.19 1.09 -0.75 4.13 4.33 1uaiA1 VAL 54 HB -0.15 -0.04 0.14 -0.04 2.12 2.03 1uaiA1 VAL 54 HG13 -0.89 0.01 -0.20 -0.04 0.97 -0.16 1uaiA1 VAL 54 HG23 -0.20 -0.00 -0.09 -0.04 0.95 0.63 1uaiA1 GLN 55 H -0.33 0.77 0.32 -0.55 8.47 8.68 1uaiA1 GLN 55 HA -0.08 0.12 0.87 -0.75 4.36 4.52 1uaiA1 GLN 55 HB2 -0.11 -0.14 -0.03 -0.04 2.15 1.82 1uaiA1 GLN 55 HB3 -0.19 0.06 0.00 -0.04 2.02 1.84 1uaiA1 GLN 55 HG2 -0.08 0.14 -0.38 -0.04 2.40 2.04 1uaiA1 GLN 55 HG3 -0.01 -0.02 -0.13 -0.04 2.39 2.19 1uaiA1 GLN 55 HE21 -0.19 -0.10 -0.04 -0.04 6.97 6.60 1uaiA1 GLN 55 HE22 -0.20 0.50 0.01 -0.04 7.69 7.96 1uaiA1 PHE 56 H 0.21 0.69 0.43 -0.55 8.34 9.12 1uaiA1 PHE 56 HA 0.18 0.39 1.07 -0.75 4.62 5.50 1uaiA1 PHE 56 HB2 0.06 -0.07 0.25 -0.04 3.15 3.35 1uaiA1 PHE 56 HB3 0.13 0.12 0.23 -0.04 3.06 3.50 1uaiA1 PHE 56 HD2 0.07 0.09 -0.08 -0.04 7.28 7.32 1uaiA1 PHE 56 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.23 1uaiA1 PHE 56 HZ 0.07 -0.02 -0.09 -0.04 7.32 7.23 1uaiA1 ARG 57 H 0.33 0.64 0.42 -0.55 8.46 9.31 1uaiA1 ARG 57 HA 0.27 0.24 1.12 -0.75 4.34 5.22 1uaiA1 ARG 57 HB2 0.01 -0.02 -0.18 -0.04 1.90 1.67 1uaiA1 ARG 57 HB3 0.19 -0.02 -0.11 -0.04 1.80 1.81 1uaiA1 ARG 57 HG2 0.27 -0.06 -0.34 -0.04 1.67 1.50 1uaiA1 ARG 57 HG3 -0.09 0.06 -0.16 -0.04 1.67 1.44 1uaiA1 ARG 57 HD2 -0.56 -0.06 -0.20 -0.04 3.22 2.35 1uaiA1 ARG 57 HD3 -1.36 0.02 -0.19 -0.04 3.22 1.66 1uaiA1 ALA 58 H 0.30 0.65 0.23 -0.55 8.40 9.04 1uaiA1 ALA 58 HA 0.07 0.08 0.76 -0.75 4.34 4.49 1uaiA1 ALA 58 HB3 0.15 -0.01 -0.17 -0.04 1.41 1.34 1uaiA1 ALA 59 H -0.05 0.12 0.12 -0.55 8.40 8.03 1uaiA1 ALA 59 HA 0.28 0.13 0.81 -0.75 4.34 4.81 1uaiA1 ALA 59 HB3 0.19 0.06 0.07 -0.04 1.41 1.69 1uaiA1 VAL 60 H 0.13 0.65 0.32 -0.55 8.24 8.79 1uaiA1 VAL 60 HA 0.09 0.30 0.39 -0.75 4.13 4.15 1uaiA1 VAL 60 HB 0.07 -0.13 -0.25 -0.04 2.12 1.77 1uaiA1 VAL 60 HG13 0.07 0.05 -0.11 -0.04 0.97 0.93 1uaiA1 VAL 60 HG23 0.07 0.05 -0.05 -0.04 0.95 0.99 1uaiA1 ASN 61 H 0.06 0.06 -0.43 -0.55 8.53 7.67 1uaiA1 ASN 61 HA 0.03 0.13 0.72 -0.75 4.76 4.88 1uaiA1 ASN 61 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 1uaiA1 ASN 61 HB3 0.04 -0.09 -0.19 -0.04 2.79 2.51 1uaiA1 ASN 61 HD21 0.07 -0.09 -0.11 -0.04 7.03 6.87 1uaiA1 ASN 61 HD22 0.04 0.08 -0.11 -0.04 7.74 7.72 1uaiA1 GLY 62 H -0.01 0.46 -0.37 -0.55 8.43 7.97 1uaiA1 GLY 62 HA2 -0.18 0.03 0.44 -0.51 4.01 3.79 1uaiA1 GLY 62 HA3 -0.12 0.02 0.36 -0.51 4.01 3.77 1uaiA1 VAL 63 H -0.14 0.57 0.16 -0.55 8.24 8.28 1uaiA1 VAL 63 HA -0.03 0.00 0.36 -0.75 4.13 3.71 1uaiA1 VAL 63 HB -0.08 -0.02 -0.42 -0.04 2.12 1.56 1uaiA1 VAL 63 HG13 -0.03 -0.02 -0.52 -0.04 0.97 0.36 1uaiA1 VAL 63 HG23 -0.06 0.03 -0.14 -0.04 0.95 0.73 1uaiA1 THR 64 H -0.01 0.12 0.05 -0.55 8.28 7.89 1uaiA1 THR 64 HA 0.01 0.22 0.63 -0.75 4.39 4.51 1uaiA1 THR 64 HB 0.03 -0.01 -0.41 -0.04 4.32 3.89 1uaiA1 THR 64 HG23 0.06 0.12 -0.75 -0.04 1.22 0.61 1uaiA1 THR 65 H 0.01 0.18 0.00 -0.55 8.28 7.92 1uaiA1 THR 65 HA -0.01 0.19 0.33 -0.75 4.39 4.14 1uaiA1 THR 65 HB -0.00 0.02 0.14 -0.04 4.32 4.44 1uaiA1 THR 65 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.12 1uaiA1 SER 66 H -0.01 0.75 0.40 -0.55 8.46 9.05 1uaiA1 SER 66 HA -0.01 0.05 0.47 -0.75 4.49 4.24 1uaiA1 SER 66 HB2 -0.01 0.25 0.20 -0.04 3.95 4.35 1uaiA1 SER 66 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 1uaiA1 GLY 67 H -0.01 0.37 -1.17 -0.55 8.43 7.08 1uaiA1 GLY 67 HA2 -0.01 -0.07 0.24 -0.51 4.01 3.67 1uaiA1 GLY 67 HA3 -0.01 0.16 0.84 -0.51 4.01 4.49 1uaiA1 SER 68 H -0.02 0.34 -0.03 -0.55 8.46 8.20 1uaiA1 SER 68 HA -0.04 0.14 0.88 -0.75 4.49 4.72 1uaiA1 SER 68 HB2 -0.05 -0.03 -0.01 -0.04 3.95 3.83 1uaiA1 SER 68 HB3 -0.03 -0.00 -0.08 -0.04 3.93 3.77 1uaiA1 GLY 69 H -0.12 0.20 0.14 -0.55 8.43 8.10 1uaiA1 GLY 69 HA2 -0.25 -0.02 0.24 -0.51 4.01 3.48 1uaiA1 GLY 69 HA3 -0.05 0.20 0.83 -0.51 4.01 4.48 1uaiA1 TYR 70 H 0.12 0.13 0.09 -0.55 8.29 8.08 1uaiA1 TYR 70 HA 0.05 0.25 0.88 -0.75 4.56 4.99 1uaiA1 TYR 70 HB2 0.04 -0.13 -0.00 -0.04 3.06 2.92 1uaiA1 TYR 70 HB3 -0.03 0.50 0.05 -0.04 2.98 3.46 1uaiA1 TYR 70 HD2 -0.06 0.09 -0.18 -0.04 7.15 6.96 1uaiA1 TYR 70 HE2 -0.02 -0.10 -0.16 -0.04 6.85 6.53 1uaiA1 PRO 71 HA 0.11 0.15 0.50 -0.51 4.44 4.69 1uaiA1 PRO 71 HB2 0.03 -0.09 -0.00 -0.04 2.28 2.18 1uaiA1 PRO 71 HB3 0.04 0.09 -0.16 -0.04 2.02 1.95 1uaiA1 PRO 71 HG2 0.12 -0.10 -0.01 -0.04 2.03 2.00 1uaiA1 PRO 71 HG3 0.09 0.14 0.08 -0.04 2.03 2.30 1uaiA1 PRO 71 HD2 0.24 0.24 0.30 -0.04 3.68 4.42 1uaiA1 PRO 71 HD3 0.19 0.15 0.19 -0.04 3.65 4.14 1uaiA1 ARG 72 H 0.06 0.33 0.14 -0.55 8.46 8.44 1uaiA1 ARG 72 HA 0.19 0.18 0.80 -0.75 4.34 4.75 1uaiA1 ARG 72 HB2 0.05 -0.03 -0.11 -0.04 1.90 1.76 1uaiA1 ARG 72 HB3 0.11 0.02 -0.39 -0.04 1.80 1.51 1uaiA1 ARG 72 HG2 -0.02 0.03 -0.15 -0.04 1.67 1.48 1uaiA1 ARG 72 HG3 -0.02 0.04 -0.47 -0.04 1.67 1.17 1uaiA1 ARG 72 HD2 -0.13 -0.01 -0.17 -0.04 3.22 2.86 1uaiA1 ARG 72 HD3 -0.30 -0.05 -0.22 -0.04 3.22 2.61 1uaiA1 SER 73 H 0.15 0.65 0.10 -0.55 8.46 8.81 1uaiA1 SER 73 HA 0.14 0.26 0.85 -0.75 4.49 4.99 1uaiA1 SER 73 HB2 0.28 0.15 0.14 -0.04 3.95 4.48 1uaiA1 SER 73 HB3 0.38 -0.19 0.25 -0.04 3.93 4.33 1uaiA1 GLU 74 H 0.04 0.64 0.21 -0.55 8.60 8.94 1uaiA1 GLU 74 HA -0.28 0.09 0.91 -0.75 4.29 4.26 1uaiA1 GLU 74 HB2 -0.05 -0.01 -0.59 -0.04 2.09 1.39 1uaiA1 GLU 74 HB3 -0.07 0.02 -0.20 -0.04 1.99 1.69 1uaiA1 GLU 74 HG2 -0.05 0.21 -0.33 -0.04 2.34 2.13 1uaiA1 GLU 74 HG3 -0.14 -0.10 -0.55 -0.04 2.34 1.51 1uaiA1 LEU 75 H -0.25 0.72 0.37 -0.55 8.37 8.65 1uaiA1 LEU 75 HA 0.08 0.27 0.85 -0.75 4.35 4.81 1uaiA1 LEU 75 HB2 -0.37 -0.06 0.16 -0.04 1.64 1.32 1uaiA1 LEU 75 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.60 1uaiA1 LEU 75 HG 0.04 0.01 0.04 -0.04 1.64 1.69 1uaiA1 LEU 75 HD13 -0.40 -0.01 -0.11 -0.04 0.93 0.37 1uaiA1 LEU 75 HD23 0.17 -0.00 -0.16 -0.04 0.89 0.85 1uaiA1 ARG 76 H 0.29 0.61 0.37 -0.55 8.46 9.18 1uaiA1 ARG 76 HA 0.32 0.15 0.89 -0.75 4.34 4.95 1uaiA1 ARG 76 HB2 0.05 0.01 -0.14 -0.04 1.90 1.78 1uaiA1 ARG 76 HB3 0.04 -0.05 0.02 -0.04 1.80 1.78 1uaiA1 ARG 76 HG2 0.06 0.00 -0.04 -0.04 1.67 1.65 1uaiA1 ARG 76 HG3 -0.12 -0.02 -0.11 -0.04 1.67 1.37 1uaiA1 ARG 76 HD2 -0.15 -0.07 -0.25 -0.04 3.22 2.70 1uaiA1 ARG 76 HD3 -0.20 0.15 -0.22 -0.04 3.22 2.91 1uaiA1 GLU 77 H 0.35 0.57 0.26 -0.55 8.60 9.22 1uaiA1 GLU 77 HA -0.81 0.10 0.52 -0.75 4.29 3.34 1uaiA1 GLU 77 HB2 0.07 0.03 0.22 -0.04 2.09 2.38 1uaiA1 GLU 77 HB3 0.14 -0.10 0.22 -0.04 1.99 2.21 1uaiA1 GLU 77 HG2 -0.20 0.24 -0.03 -0.04 2.34 2.30 1uaiA1 GLU 77 HG3 -0.59 0.03 0.11 -0.04 2.34 1.84 1uaiA1 MET 78 H -0.46 0.67 0.22 -0.55 8.47 8.35 1uaiA1 MET 78 HA -0.12 0.07 0.89 -0.75 4.52 4.60 1uaiA1 MET 78 HB2 -0.09 -0.15 -0.36 -0.04 2.15 1.51 1uaiA1 MET 78 HB3 -0.07 0.02 -0.06 -0.04 2.03 1.88 1uaiA1 MET 78 HG2 -0.01 0.11 -0.35 -0.04 2.63 2.33 1uaiA1 MET 78 HG3 -0.00 0.09 -0.39 -0.04 2.56 2.22 1uaiA1 MET 78 HE3 -0.05 -0.01 -0.38 -0.04 2.10 1.61 1uaiA1 THR 79 H -0.07 0.66 0.22 -0.55 8.28 8.54 1uaiA1 THR 79 HA -0.06 0.09 0.63 -0.75 4.39 4.30 1uaiA1 THR 79 HB -0.04 0.08 -0.27 -0.04 4.32 4.05 1uaiA1 THR 79 HG23 -0.04 0.05 -0.32 -0.04 1.22 0.86 1uaiA1 ASP 80 H -0.01 0.18 0.14 -0.55 8.40 8.17 1uaiA1 ASP 80 HA -0.00 0.06 0.36 -0.75 4.63 4.30 1uaiA1 ASP 80 HB2 -0.01 0.01 -0.05 -0.04 2.71 2.62 1uaiA1 ASP 80 HB3 -0.02 0.11 0.05 -0.04 2.70 2.81 1uaiA1 GLY 81 H 0.00 0.07 -0.04 -0.55 8.43 7.92 1uaiA1 GLY 81 HA2 0.02 0.00 0.22 -0.51 4.01 3.74 1uaiA1 GLY 81 HA3 0.01 0.12 0.42 -0.51 4.01 4.04 1uaiA1 GLY 82 H -0.02 -0.13 -0.62 -0.55 8.43 7.11 1uaiA1 GLY 82 HA2 -0.03 -0.14 0.22 -0.51 4.01 3.55 1uaiA1 GLY 82 HA3 0.02 0.30 0.58 -0.51 4.01 4.39 1uaiA1 GLU 83 H -0.02 0.28 -0.41 -0.55 8.60 7.90 1uaiA1 GLU 83 HA -0.02 0.12 0.54 -0.75 4.29 4.17 1uaiA1 GLU 83 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 1uaiA1 GLU 83 HB3 -0.02 -0.09 0.04 -0.04 1.99 1.89 1uaiA1 GLU 83 HG2 -0.01 0.11 -0.00 -0.04 2.34 2.41 1uaiA1 GLU 83 HG3 -0.01 -0.09 0.05 -0.04 2.34 2.25 1uaiA1 GLU 84 H -0.04 0.34 0.05 -0.55 8.60 8.40 1uaiA1 GLU 84 HA -0.05 0.21 0.79 -0.75 4.29 4.48 1uaiA1 GLU 84 HB2 -0.05 0.01 0.05 -0.04 2.09 2.06 1uaiA1 GLU 84 HB3 -0.04 0.05 -0.14 -0.04 1.99 1.82 1uaiA1 GLU 84 HG2 -0.03 -0.01 -0.14 -0.04 2.34 2.12 1uaiA1 GLU 84 HG3 -0.04 -0.02 -0.29 -0.04 2.34 1.94 1uaiA1 LYS 85 H -0.09 0.12 0.08 -0.55 8.42 7.98 1uaiA1 LYS 85 HA -0.14 0.12 0.50 -0.75 4.32 4.05 1uaiA1 LYS 85 HB2 -0.14 -0.06 0.04 -0.04 1.87 1.67 1uaiA1 LYS 85 HB3 -0.25 0.15 -0.03 -0.04 1.79 1.62 1uaiA1 LYS 85 HG2 -0.17 0.05 -0.05 -0.04 1.46 1.25 1uaiA1 LYS 85 HG3 -0.11 -0.06 0.02 -0.04 1.46 1.26 1uaiA1 LYS 85 HD2 -0.13 -0.04 -0.03 -0.04 1.69 1.46 1uaiA1 LYS 85 HD3 -0.22 0.04 -0.06 -0.04 1.68 1.41 1uaiA1 LYS 85 HE2 -0.13 0.02 -0.07 -0.04 2.99 2.77 1uaiA1 LYS 85 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1uaiA1 ALA 86 H -0.14 0.54 0.22 -0.55 8.40 8.47 1uaiA1 ALA 86 HA -0.03 -0.00 0.37 -0.75 4.34 3.93 1uaiA1 ALA 86 HB3 0.07 0.01 -0.16 -0.04 1.41 1.29 1uaiA1 SER 87 H 0.01 0.15 0.01 -0.55 8.46 8.07 1uaiA1 SER 87 HA -0.25 0.27 0.44 -0.75 4.49 4.19 1uaiA1 SER 87 HB2 -0.11 0.16 -0.24 -0.04 3.95 3.71 1uaiA1 SER 87 HB3 -0.07 -0.03 0.02 -0.04 3.93 3.81 1uaiA1 TRP 88 H -0.83 0.60 0.21 -0.55 7.97 7.40 1uaiA1 TRP 88 HA -0.17 0.19 1.00 -0.75 4.62 4.90 1uaiA1 TRP 88 HB2 -0.72 0.11 0.04 -0.04 3.23 2.62 1uaiA1 TRP 88 HB3 -0.34 0.02 -0.04 -0.04 3.23 2.84 1uaiA1 TRP 88 HD1 -0.27 -0.08 -0.19 -0.04 7.22 6.64 1uaiA1 TRP 88 HE1 -0.13 -0.11 -0.09 -0.04 10.20 9.83 1uaiA1 TRP 88 HE3 -0.60 0.25 -0.45 -0.04 7.59 6.74 1uaiA1 TRP 88 HZ2 -2.03 -0.04 -0.28 -0.04 7.44 5.05 1uaiA1 TRP 88 HZ3 -0.07 0.01 -0.18 -0.04 7.13 6.85 1uaiA1 TRP 88 HH2 -0.45 -0.00 -0.16 -0.04 7.19 6.54 1uaiA1 SER 89 H 0.10 0.20 0.19 -0.55 8.46 8.40 1uaiA1 SER 89 HA -0.00 0.03 0.69 -0.75 4.49 4.45 1uaiA1 SER 89 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1uaiA1 SER 89 HB3 0.13 0.17 0.19 -0.04 3.93 4.37 1uaiA1 ALA 90 H 0.03 0.25 0.07 -0.55 8.40 8.20 1uaiA1 ALA 90 HA 0.32 0.20 0.64 -0.75 4.34 4.75 1uaiA1 ALA 90 HB3 0.11 0.03 -0.08 -0.04 1.41 1.42 1uaiA1 THR 91 H 0.08 -0.00 -0.04 -0.55 8.28 7.77 1uaiA1 THR 91 HA 0.09 0.06 0.91 -0.75 4.39 4.70 1uaiA1 THR 91 HB 0.04 0.03 0.12 -0.04 4.32 4.47 1uaiA1 THR 91 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1uaiA1 SER 92 H 0.17 0.16 -0.22 -0.55 8.46 8.02 1uaiA1 SER 92 HA 0.09 0.15 0.84 -0.75 4.49 4.81 1uaiA1 SER 92 HB2 0.07 0.06 -0.05 -0.04 3.95 3.98 1uaiA1 SER 92 HB3 0.11 -0.10 0.07 -0.04 3.93 3.97 1uaiA1 GLY 93 H 0.06 0.08 0.10 -0.55 8.43 8.12 1uaiA1 GLY 93 HA2 -0.03 0.00 0.38 -0.51 4.01 3.85 1uaiA1 GLY 93 HA3 -0.01 0.14 0.54 -0.51 4.01 4.18 1uaiA1 THR 94 H -0.33 0.50 0.23 -0.55 8.28 8.13 1uaiA1 THR 94 HA -0.15 0.37 0.99 -0.75 4.39 4.84 1uaiA1 THR 94 HB -0.13 -0.12 0.14 -0.04 4.32 4.18 1uaiA1 THR 94 HG23 -0.04 0.01 -0.15 -0.04 1.22 0.99 1uaiA1 HIS 95 H -0.10 0.71 0.33 -0.55 8.41 8.80 1uaiA1 HIS 95 HA -0.33 0.25 1.12 -0.75 4.63 4.92 1uaiA1 HIS 95 HB2 -0.72 -0.04 0.15 -0.04 3.26 2.61 1uaiA1 HIS 95 HB3 -1.42 -0.01 0.02 -0.04 3.20 1.75 1uaiA1 HIS 95 HD2 0.08 0.08 -0.11 -0.04 6.97 6.97 1uaiA1 HIS 95 HE1 0.06 -0.08 0.01 -0.04 7.75 7.70 1uaiA1 THR 96 H -0.22 0.65 0.40 -0.55 8.28 8.56 1uaiA1 THR 96 HA 0.13 0.42 1.28 -0.75 4.39 5.47 1uaiA1 THR 96 HB -0.08 -0.09 0.08 -0.04 4.32 4.19 1uaiA1 THR 96 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1uaiA1 MET 97 H -0.01 0.53 0.39 -0.55 8.47 8.84 1uaiA1 MET 97 HA -0.20 0.35 1.09 -0.75 4.52 5.01 1uaiA1 MET 97 HB2 -1.66 -0.01 0.05 -0.04 2.15 0.48 1uaiA1 MET 97 HB3 -0.42 -0.08 0.16 -0.04 2.03 1.65 1uaiA1 MET 97 HG2 0.21 -0.05 -0.36 -0.04 2.63 2.39 1uaiA1 MET 97 HG3 0.03 0.11 -0.03 -0.04 2.56 2.63 1uaiA1 MET 97 HE3 0.30 0.02 0.03 -0.04 2.10 2.40 1uaiA1 VAL 98 H -0.00 0.73 0.36 -0.55 8.24 8.78 1uaiA1 VAL 98 HA -0.09 0.26 1.11 -0.75 4.13 4.66 1uaiA1 VAL 98 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 1uaiA1 VAL 98 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.70 1uaiA1 VAL 98 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.74 1uaiA1 PHE 99 H -0.49 0.70 0.37 -0.55 8.34 8.37 1uaiA1 PHE 99 HA -0.11 0.22 0.74 -0.75 4.62 4.72 1uaiA1 PHE 99 HB2 -0.19 0.09 0.17 -0.04 3.15 3.17 1uaiA1 PHE 99 HB3 -0.13 -0.03 -0.13 -0.04 3.06 2.73 1uaiA1 PHE 99 HD2 -0.27 0.01 -0.28 -0.04 7.28 6.70 1uaiA1 PHE 99 HE2 -0.55 0.00 -0.15 -0.04 7.38 6.64 1uaiA1 PHE 99 HZ -2.12 -0.00 -0.06 -0.04 7.32 5.10 1uaiA1 ARG 100 H 0.01 0.51 0.40 -0.55 8.46 8.83 1uaiA1 ARG 100 HA -0.33 0.37 1.17 -0.75 4.34 4.80 1uaiA1 ARG 100 HB2 0.00 -0.11 0.17 -0.04 1.90 1.92 1uaiA1 ARG 100 HB3 -0.05 0.05 0.03 -0.04 1.80 1.78 1uaiA1 ARG 100 HG2 -0.17 0.02 -0.04 -0.04 1.67 1.45 1uaiA1 ARG 100 HG3 -0.12 -0.07 -0.28 -0.04 1.67 1.16 1uaiA1 ARG 100 HD2 -0.04 0.02 -0.09 -0.04 3.22 3.07 1uaiA1 ARG 100 HD3 -0.08 0.03 -0.09 -0.04 3.22 3.03 1uaiA1 GLU 101 H -0.56 0.52 0.41 -0.55 8.60 8.43 1uaiA1 GLU 101 HA 0.02 0.21 0.97 -0.75 4.29 4.74 1uaiA1 GLU 101 HB2 -0.21 0.08 0.15 -0.04 2.09 2.07 1uaiA1 GLU 101 HB3 -0.12 -0.04 -0.10 -0.04 1.99 1.69 1uaiA1 GLU 101 HG2 -0.42 -0.07 -0.07 -0.04 2.34 1.74 1uaiA1 GLU 101 HG3 -0.54 -0.01 -0.30 -0.04 2.34 1.45 1uaiA1 ALA 102 H -0.00 0.53 0.38 -0.55 8.40 8.76 1uaiA1 ALA 102 HA 0.32 0.27 0.74 -0.75 4.34 4.92 1uaiA1 ALA 102 HB3 0.26 -0.04 -0.32 -0.04 1.41 1.28 1uaiA1 PHE 103 H 0.66 0.23 0.14 -0.55 8.34 8.82 1uaiA1 PHE 103 HA 0.21 0.17 0.86 -0.75 4.62 5.11 1uaiA1 PHE 103 HB2 0.35 -0.02 0.11 -0.04 3.15 3.54 1uaiA1 PHE 103 HB3 0.19 0.08 0.00 -0.04 3.06 3.29 1uaiA1 PHE 103 HD2 -0.14 0.03 -0.05 -0.04 7.28 7.08 1uaiA1 PHE 103 HE2 0.07 -0.01 -0.22 -0.04 7.38 7.18 1uaiA1 PHE 103 HZ 0.22 -0.05 -0.12 -0.04 7.32 7.34 1uaiA1 ASN 104 H 0.31 0.73 0.35 -0.55 8.53 9.36 1uaiA1 ASN 104 HA 0.25 0.09 0.91 -0.75 4.76 5.26 1uaiA1 ASN 104 HB2 0.26 0.02 -0.10 -0.04 2.88 3.02 1uaiA1 ASN 104 HB3 0.21 -0.00 -0.03 -0.04 2.79 2.93 1uaiA1 ASN 104 HD21 0.20 -0.00 -0.19 -0.04 7.03 7.00 1uaiA1 ASN 104 HD22 0.20 0.02 -0.19 -0.04 7.74 7.72 1uaiA1 HIS 105 H 0.33 0.30 0.27 -0.55 8.41 8.77 1uaiA1 HIS 105 HA 0.07 0.12 0.74 -0.75 4.63 4.81 1uaiA1 HIS 105 HB2 0.21 -0.06 -0.42 -0.04 3.26 2.96 1uaiA1 HIS 105 HB3 0.16 -0.04 -0.19 -0.04 3.20 3.08 1uaiA1 HIS 105 HD2 0.03 -0.00 -0.02 -0.04 6.97 6.94 1uaiA1 HIS 105 HE1 -0.42 -0.01 0.06 -0.04 7.75 7.33 1uaiA1 LEU 106 H -0.27 0.20 0.19 -0.55 8.37 7.94 1uaiA1 LEU 106 HA 0.10 0.14 0.94 -0.75 4.35 4.78 1uaiA1 LEU 106 HB2 -0.04 -0.04 0.03 -0.04 1.64 1.54 1uaiA1 LEU 106 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 1uaiA1 LEU 106 HG 0.07 -0.13 -0.39 -0.04 1.64 1.15 1uaiA1 LEU 106 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1uaiA1 LEU 106 HD23 0.05 0.03 -0.19 -0.04 0.89 0.74 1uaiA1 PRO 107 HA 0.03 -0.03 0.36 -0.51 4.44 4.29 1uaiA1 PRO 107 HB2 0.00 0.11 -0.09 -0.04 2.28 2.26 1uaiA1 PRO 107 HB3 0.06 -0.04 -0.14 -0.04 2.02 1.86 1uaiA1 PRO 107 HG2 -0.03 0.23 0.06 -0.04 2.03 2.25 1uaiA1 PRO 107 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1uaiA1 PRO 107 HD2 0.05 0.02 0.06 -0.04 3.68 3.76 1uaiA1 PRO 107 HD3 0.10 0.07 -0.09 -0.04 3.65 3.69 1uaiA1 GLU 108 H 0.01 0.05 0.07 -0.55 8.60 8.19 1uaiA1 GLU 108 HA -0.02 0.09 0.47 -0.75 4.29 4.08 1uaiA1 GLU 108 HB2 0.01 0.09 0.09 -0.04 2.09 2.23 1uaiA1 GLU 108 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 1uaiA1 GLU 108 HG2 0.01 -0.06 0.09 -0.04 2.34 2.34 1uaiA1 GLU 108 HG3 0.02 0.04 0.12 -0.04 2.34 2.47 1uaiA1 VAL 109 H -0.02 0.12 0.12 -0.55 8.24 7.90 1uaiA1 VAL 109 HA -0.03 -0.02 0.45 -0.75 4.13 3.78 1uaiA1 VAL 109 HB -0.03 0.21 0.20 -0.04 2.12 2.45 1uaiA1 VAL 109 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1uaiA1 VAL 109 HG23 -0.01 -0.04 -0.10 -0.04 0.95 0.76 1uaiA1 LYS 110 H -0.09 0.74 -0.04 -0.55 8.42 8.48 1uaiA1 LYS 110 HA -0.32 0.10 0.74 -0.75 4.32 4.10 1uaiA1 LYS 110 HB2 -0.16 0.08 0.07 -0.04 1.87 1.82 1uaiA1 LYS 110 HB3 -0.19 -0.02 0.23 -0.04 1.79 1.78 1uaiA1 LYS 110 HG2 -0.75 -0.01 0.05 -0.04 1.46 0.71 1uaiA1 LYS 110 HG3 -0.60 -0.04 0.06 -0.04 1.46 0.84 1uaiA1 LYS 110 HD2 -0.08 -0.02 0.07 -0.04 1.69 1.62 1uaiA1 LYS 110 HD3 -0.12 0.02 0.17 -0.04 1.68 1.72 1uaiA1 LYS 110 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1uaiA1 LYS 110 HE3 0.08 -0.08 0.01 -0.04 2.99 2.96 1uaiA1 PRO 111 HA -0.02 0.20 0.42 -0.51 4.44 4.53 1uaiA1 PRO 111 HB2 0.03 -0.13 0.20 -0.04 2.28 2.34 1uaiA1 PRO 111 HB3 -0.01 0.13 0.02 -0.04 2.02 2.11 1uaiA1 PRO 111 HG2 0.12 -0.07 0.02 -0.04 2.03 2.05 1uaiA1 PRO 111 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 1uaiA1 PRO 111 HD2 -0.10 0.12 0.01 -0.04 3.68 3.67 1uaiA1 PRO 111 HD3 -0.05 0.10 -0.45 -0.04 3.65 3.20 1uaiA1 HIS 112 H -0.04 0.64 0.11 -0.55 8.41 8.58 1uaiA1 HIS 112 HA -0.05 0.39 1.11 -0.75 4.63 5.32 1uaiA1 HIS 112 HB2 -0.14 0.15 0.11 -0.04 3.26 3.34 1uaiA1 HIS 112 HB3 -0.10 -0.05 -0.00 -0.04 3.20 3.00 1uaiA1 HIS 112 HD2 -0.01 0.05 -0.73 -0.04 6.97 6.23 1uaiA1 HIS 112 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1uaiA1 LEU 113 H -0.01 0.64 0.37 -0.55 8.37 8.83 1uaiA1 LEU 113 HA 0.05 0.09 0.93 -0.75 4.35 4.66 1uaiA1 LEU 113 HB2 0.12 0.06 -0.21 -0.04 1.64 1.57 1uaiA1 LEU 113 HB3 0.07 -0.01 0.04 -0.04 1.64 1.69 1uaiA1 LEU 113 HG 0.48 -0.01 -0.32 -0.04 1.64 1.74 1uaiA1 LEU 113 HD13 0.21 0.01 -0.19 -0.04 0.93 0.91 1uaiA1 LEU 113 HD23 0.38 0.00 -0.01 -0.04 0.89 1.22 1uaiA1 VAL 114 H 0.12 0.68 0.29 -0.55 8.24 8.79 1uaiA1 VAL 114 HA 0.26 0.25 1.10 -0.75 4.13 4.98 1uaiA1 VAL 114 HB 0.21 0.07 0.15 -0.04 2.12 2.50 1uaiA1 VAL 114 HG13 0.28 -0.02 -0.18 -0.04 0.97 1.01 1uaiA1 VAL 114 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.82 1uaiA1 GLY 115 H 0.44 0.53 0.36 -0.55 8.43 9.22 1uaiA1 GLY 115 HA2 0.03 0.51 1.01 -0.51 4.01 5.05 1uaiA1 GLY 115 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.77 1uaiA1 ALA 116 H 0.22 0.25 0.24 -0.55 8.40 8.56 1uaiA1 ALA 116 HA -0.10 0.19 0.55 -0.75 4.34 4.23 1uaiA1 ALA 116 HB3 -0.63 0.03 0.05 -0.04 1.41 0.81 1uaiA1 GLN 117 H 0.23 0.66 0.35 -0.55 8.47 9.16 1uaiA1 GLN 117 HA 0.38 0.15 0.67 -0.75 4.36 4.80 1uaiA1 GLN 117 HB2 0.10 0.05 -0.07 -0.04 2.15 2.18 1uaiA1 GLN 117 HB3 0.21 0.02 0.05 -0.04 2.02 2.25 1uaiA1 GLN 117 HG2 0.17 -0.07 -0.54 -0.04 2.40 1.92 1uaiA1 GLN 117 HG3 0.13 -0.01 -0.22 -0.04 2.39 2.25 1uaiA1 GLN 117 HE21 0.05 0.03 -0.21 -0.04 6.97 6.81 1uaiA1 GLN 117 HE22 0.06 -0.01 -0.28 -0.04 7.69 7.42 1uaiA1 ILE 118 H -0.11 0.59 0.38 -0.55 8.25 8.56 1uaiA1 ILE 118 HA -0.13 0.25 0.87 -0.75 4.18 4.42 1uaiA1 ILE 118 HB -0.32 -0.09 0.19 -0.04 1.89 1.64 1uaiA1 ILE 118 HG12 0.01 0.04 -0.02 -0.04 1.49 1.47 1uaiA1 ILE 118 HG13 -1.20 -0.03 -0.15 -0.04 1.21 -0.20 1uaiA1 ILE 118 HG23 -0.33 -0.00 -0.14 -0.04 0.93 0.41 1uaiA1 ILE 118 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 1uaiA1 HIS 119 H -0.49 0.75 0.33 -0.55 8.41 8.46 1uaiA1 HIS 119 HA -0.31 0.03 0.88 -0.75 4.63 4.48 1uaiA1 HIS 119 HB2 -0.35 -0.08 -0.25 -0.04 3.26 2.54 1uaiA1 HIS 119 HB3 -1.33 0.07 -0.10 -0.04 3.20 1.80 1uaiA1 HIS 119 HD2 -0.04 -0.04 -0.19 -0.04 6.97 6.66 1uaiA1 HIS 119 HE1 0.01 0.08 -0.30 -0.04 7.75 7.49 1uaiA1 ASP 120 H -0.39 0.45 0.17 -0.55 8.40 8.09 1uaiA1 ASP 120 HA -0.21 0.46 0.90 -0.75 4.63 5.02 1uaiA1 ASP 120 HB2 -0.11 0.06 0.02 -0.04 2.71 2.63 1uaiA1 ASP 120 HB3 -0.16 -0.02 -0.22 -0.04 2.70 2.26 1uaiA1 GLY 121 H -0.04 0.18 0.14 -0.55 8.43 8.16 1uaiA1 GLY 121 HA2 0.08 0.14 0.40 -0.51 4.01 4.12 1uaiA1 GLY 121 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1uaiA1 ASP 122 H -0.03 -0.09 -0.36 -0.55 8.40 7.37 1uaiA1 ASP 122 HA 0.01 0.26 0.95 -0.75 4.63 5.10 1uaiA1 ASP 122 HB2 -0.05 -0.06 0.01 -0.04 2.71 2.57 1uaiA1 ASP 122 HB3 -0.03 0.02 -0.06 -0.04 2.70 2.59 1uaiA1 ASP 123 H -0.21 0.07 0.02 -0.55 8.40 7.73 1uaiA1 ASP 123 HA -0.21 0.13 0.27 -0.75 4.63 4.07 1uaiA1 ASP 123 HB2 -0.06 0.27 -0.23 -0.04 2.71 2.65 1uaiA1 ASP 123 HB3 -0.13 0.00 -0.16 -0.04 2.70 2.37 1uaiA1 ASP 124 H -0.25 0.16 0.07 -0.55 8.40 7.83 1uaiA1 ASP 124 HA -0.50 0.07 0.61 -0.75 4.63 4.05 1uaiA1 ASP 124 HB2 -0.01 0.00 -0.09 -0.04 2.71 2.56 1uaiA1 ASP 124 HB3 0.07 0.03 -0.00 -0.04 2.70 2.75 1uaiA1 VAL 125 H -0.25 0.69 0.39 -0.55 8.24 8.53 1uaiA1 VAL 125 HA -0.22 0.10 0.75 -0.75 4.13 4.01 1uaiA1 VAL 125 HB -0.35 0.03 0.02 -0.04 2.12 1.78 1uaiA1 VAL 125 HG13 -0.72 -0.00 -0.14 -0.04 0.97 0.07 1uaiA1 VAL 125 HG23 -0.35 -0.01 -0.20 -0.04 0.95 0.35 1uaiA1 THR 126 H -0.13 0.35 0.25 -0.55 8.28 8.21 1uaiA1 THR 126 HA -0.01 0.10 0.34 -0.75 4.39 4.06 1uaiA1 THR 126 HB -0.05 0.10 -0.02 -0.04 4.32 4.31 1uaiA1 THR 126 HG23 -0.03 -0.04 -0.08 -0.04 1.22 1.02 1uaiA1 VAL 127 H 0.12 0.17 0.17 -0.55 8.24 8.14 1uaiA1 VAL 127 HA 0.48 0.20 0.98 -0.75 4.13 5.03 1uaiA1 VAL 127 HB 0.27 0.17 0.14 -0.04 2.12 2.66 1uaiA1 VAL 127 HG13 0.13 -0.02 -0.29 -0.04 0.97 0.75 1uaiA1 VAL 127 HG23 0.14 -0.01 -0.34 -0.04 0.95 0.71 1uaiA1 PHE 128 H 0.61 0.53 0.33 -0.55 8.34 9.26 1uaiA1 PHE 128 HA 0.19 0.28 0.88 -0.75 4.62 5.23 1uaiA1 PHE 128 HB2 0.33 -0.11 0.24 -0.04 3.15 3.57 1uaiA1 PHE 128 HB3 0.42 0.02 0.04 -0.04 3.06 3.49 1uaiA1 PHE 128 HD2 0.27 -0.01 -0.10 -0.04 7.28 7.40 1uaiA1 PHE 128 HE2 -0.36 0.01 -0.09 -0.04 7.38 6.89 1uaiA1 PHE 128 HZ -0.03 0.14 0.08 -0.04 7.32 7.46 1uaiA1 ARG 129 H 0.12 0.78 0.34 -0.55 8.46 9.14 1uaiA1 ARG 129 HA 0.12 0.21 1.11 -0.75 4.34 5.02 1uaiA1 ARG 129 HB2 0.08 -0.08 -0.19 -0.04 1.90 1.67 1uaiA1 ARG 129 HB3 0.08 0.04 0.07 -0.04 1.80 1.94 1uaiA1 ARG 129 HG2 -0.04 0.04 -0.39 -0.04 1.67 1.25 1uaiA1 ARG 129 HG3 -0.02 -0.02 -0.15 -0.04 1.67 1.43 1uaiA1 ARG 129 HD2 -0.05 -0.06 -0.10 -0.04 3.22 2.97 1uaiA1 ARG 129 HD3 -0.10 0.13 -0.04 -0.04 3.22 3.17 1uaiA1 LEU 130 H -0.21 0.76 0.40 -0.55 8.37 8.77 1uaiA1 LEU 130 HA -0.26 0.21 0.99 -0.75 4.35 4.53 1uaiA1 LEU 130 HB2 -1.43 -0.08 -0.03 -0.04 1.64 0.06 1uaiA1 LEU 130 HB3 -0.84 0.00 0.14 -0.04 1.64 0.91 1uaiA1 LEU 130 HG -0.20 0.04 -0.40 -0.04 1.64 1.04 1uaiA1 LEU 130 HD13 -0.25 0.04 -0.46 -0.04 0.93 0.22 1uaiA1 LEU 130 HD23 -0.28 -0.00 -0.12 -0.04 0.89 0.44 1uaiA1 GLU 131 H -0.06 0.73 0.16 -0.55 8.60 8.89 1uaiA1 GLU 131 HA 0.08 0.36 0.88 -0.75 4.29 4.86 1uaiA1 GLU 131 HB2 0.12 -0.02 0.20 -0.04 2.09 2.34 1uaiA1 GLU 131 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.93 1uaiA1 GLU 131 HG2 -0.53 0.04 -0.16 -0.04 2.34 1.65 1uaiA1 GLU 131 HG3 -0.05 0.02 -0.30 -0.04 2.34 1.97 1uaiA1 GLY 132 H 0.05 0.55 0.15 -0.55 8.43 8.64 1uaiA1 GLY 132 HA2 0.02 0.04 0.36 -0.51 4.01 3.93 1uaiA1 GLY 132 HA3 0.03 0.00 0.54 -0.51 4.01 4.07 1uaiA1 THR 133 H -0.00 0.16 0.28 -0.55 8.28 8.16 1uaiA1 THR 133 HA 0.07 0.29 0.88 -0.75 4.39 4.88 1uaiA1 THR 133 HB 0.00 -0.04 0.10 -0.04 4.32 4.35 1uaiA1 THR 133 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1uaiA1 SER 134 H -0.06 0.56 0.01 -0.55 8.46 8.42 1uaiA1 SER 134 HA -0.24 0.27 1.18 -0.75 4.49 4.94 1uaiA1 SER 134 HB2 -0.08 0.13 0.27 -0.04 3.95 4.23 1uaiA1 SER 134 HB3 -0.63 -0.01 0.03 -0.04 3.93 3.27 1uaiA1 LEU 135 H -0.33 0.55 0.35 -0.55 8.37 8.39 1uaiA1 LEU 135 HA -0.28 0.21 0.87 -0.75 4.35 4.40 1uaiA1 LEU 135 HB2 -0.37 0.00 -0.02 -0.04 1.64 1.21 1uaiA1 LEU 135 HB3 -0.36 -0.08 0.18 -0.04 1.64 1.34 1uaiA1 LEU 135 HG -0.27 0.01 -0.26 -0.04 1.64 1.08 1uaiA1 LEU 135 HD13 -0.10 0.02 -0.18 -0.04 0.93 0.63 1uaiA1 LEU 135 HD23 -0.56 -0.01 -0.08 -0.04 0.89 0.20 1uaiA1 TYR 136 H 0.00 0.80 0.42 -0.55 8.29 8.96 1uaiA1 TYR 136 HA -0.15 0.17 1.21 -0.75 4.56 5.03 1uaiA1 TYR 136 HB2 -0.04 0.02 0.06 -0.04 3.06 3.05 1uaiA1 TYR 136 HB3 -0.03 -0.03 -0.11 -0.04 2.98 2.77 1uaiA1 TYR 136 HD2 -0.10 0.08 -0.22 -0.04 7.15 6.86 1uaiA1 TYR 136 HE2 -0.26 0.01 -0.05 -0.04 6.85 6.51 1uaiA1 ILE 137 H 0.03 0.69 0.30 -0.55 8.25 8.72 1uaiA1 ILE 137 HA -0.17 0.22 0.93 -0.75 4.18 4.39 1uaiA1 ILE 137 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 1uaiA1 ILE 137 HG12 -0.26 -0.00 -0.14 -0.04 1.49 1.05 1uaiA1 ILE 137 HG13 -0.25 -0.02 -0.11 -0.04 1.21 0.79 1uaiA1 ILE 137 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1uaiA1 ILE 137 HD13 -1.05 0.02 -0.11 -0.04 0.88 -0.30 1uaiA1 THR 138 H 0.05 0.42 0.24 -0.55 8.28 8.45 1uaiA1 THR 138 HA 0.08 0.08 0.67 -0.75 4.39 4.47 1uaiA1 THR 138 HB -0.01 0.13 -0.10 -0.04 4.32 4.30 1uaiA1 THR 138 HG23 0.02 0.07 -0.09 -0.04 1.22 1.18 1uaiA1 LYS 139 H -0.04 0.48 0.05 -0.55 8.42 8.36 1uaiA1 LYS 139 HA -0.17 0.23 0.77 -0.75 4.32 4.39 1uaiA1 LYS 139 HB2 -0.95 0.06 -0.07 -0.04 1.87 0.87 1uaiA1 LYS 139 HB3 -0.29 -0.07 0.18 -0.04 1.79 1.57 1uaiA1 LYS 139 HG2 -0.16 -0.04 -0.13 -0.04 1.46 1.09 1uaiA1 LYS 139 HG3 -0.24 0.05 0.06 -0.04 1.46 1.28 1uaiA1 LYS 139 HD2 -0.47 0.03 0.02 -0.04 1.69 1.22 1uaiA1 LYS 139 HD3 -0.15 -0.03 0.03 -0.04 1.68 1.49 1uaiA1 LYS 139 HE2 -0.08 0.02 0.06 -0.04 2.99 2.95 1uaiA1 LYS 139 HE3 -0.03 -0.01 0.06 -0.04 2.99 2.97 1uaiA1 GLY 140 H -0.10 0.69 0.09 -0.55 8.43 8.55 1uaiA1 GLY 140 HA2 -0.08 0.21 0.32 -0.51 4.01 3.95 1uaiA1 GLY 140 HA3 -0.07 -0.04 0.45 -0.51 4.01 3.84 1uaiA1 ASP 141 H -0.05 0.12 0.19 -0.55 8.40 8.12 1uaiA1 ASP 141 HA -0.04 0.13 0.42 -0.75 4.63 4.38 1uaiA1 ASP 141 HB2 -0.04 0.01 0.07 -0.04 2.71 2.71 1uaiA1 ASP 141 HB3 -0.04 0.01 0.13 -0.04 2.70 2.76 1uaiA1 ASP 142 H -0.05 0.55 -0.32 -0.55 8.40 8.03 1uaiA1 ASP 142 HA -0.08 0.10 0.66 -0.75 4.63 4.56 1uaiA1 ASP 142 HB2 -0.01 0.02 0.10 -0.04 2.71 2.79 1uaiA1 ASP 142 HB3 0.01 0.05 0.25 -0.04 2.70 2.97 1uaiA1 THR 143 H -0.19 0.32 0.12 -0.55 8.28 7.98 1uaiA1 THR 143 HA -0.11 0.07 0.28 -0.75 4.39 3.88 1uaiA1 THR 143 HB -0.26 0.02 0.01 -0.04 4.32 4.04 1uaiA1 THR 143 HG23 -0.13 0.05 -0.03 -0.04 1.22 1.06 1uaiA1 HIS 144 H -0.15 0.03 -0.45 -0.55 8.41 7.29 1uaiA1 HIS 144 HA -0.62 0.24 0.73 -0.75 4.63 4.23 1uaiA1 HIS 144 HB2 -0.17 -0.02 -0.03 -0.04 3.26 3.01 1uaiA1 HIS 144 HB3 -0.16 0.02 0.07 -0.04 3.20 3.09 1uaiA1 HIS 144 HD2 -1.25 0.28 -0.47 -0.04 6.97 5.49 1uaiA1 HIS 144 HE1 -0.11 0.01 -0.05 -0.04 7.75 7.55 1uaiA1 HIS 145 H 0.10 0.27 -0.26 -0.55 8.41 7.97 1uaiA1 HIS 145 HA 0.01 -0.03 0.33 -0.75 4.63 4.18 1uaiA1 HIS 145 HB2 -0.01 -0.06 0.12 -0.04 3.26 3.27 1uaiA1 HIS 145 HB3 0.00 0.26 0.18 -0.04 3.20 3.60 1uaiA1 HIS 145 HD2 -0.01 0.06 -0.26 -0.04 6.97 6.72 1uaiA1 HIS 145 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1uaiA1 LYS 146 H 0.11 0.35 -0.14 -0.55 8.42 8.19 1uaiA1 LYS 146 HA -0.12 0.15 0.79 -0.75 4.32 4.39 1uaiA1 LYS 146 HB2 -0.27 0.05 -0.11 -0.04 1.87 1.50 1uaiA1 LYS 146 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.71 1uaiA1 LYS 146 HG2 -0.08 0.04 -0.17 -0.04 1.46 1.20 1uaiA1 LYS 146 HG3 -0.10 -0.10 -0.52 -0.04 1.46 0.70 1uaiA1 LYS 146 HD2 -0.10 -0.08 0.07 -0.04 1.69 1.54 1uaiA1 LYS 146 HD3 -0.12 -0.01 0.08 -0.04 1.68 1.59 1uaiA1 LYS 146 HE2 -0.07 0.10 0.10 -0.04 2.99 3.08 1uaiA1 LYS 146 HE3 -0.10 0.14 -0.03 -0.04 2.99 2.96 1uaiA1 LEU 147 H -0.04 0.19 0.07 -0.55 8.37 8.04 1uaiA1 LEU 147 HA -0.35 0.11 0.66 -0.75 4.35 4.01 1uaiA1 LEU 147 HB2 -0.10 0.02 0.03 -0.04 1.64 1.54 1uaiA1 LEU 147 HB3 -0.12 0.01 0.12 -0.04 1.64 1.60 1uaiA1 LEU 147 HG -0.27 -0.03 -0.49 -0.04 1.64 0.81 1uaiA1 LEU 147 HD13 -0.70 0.05 -0.17 -0.04 0.93 0.06 1uaiA1 LEU 147 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 1uaiA1 VAL 148 H -0.35 0.72 0.44 -0.55 8.24 8.50 1uaiA1 VAL 148 HA -0.23 0.10 0.58 -0.75 4.13 3.83 1uaiA1 VAL 148 HB -0.49 0.01 0.09 -0.04 2.12 1.69 1uaiA1 VAL 148 HG13 -1.01 -0.02 -0.11 -0.04 0.97 -0.21 1uaiA1 VAL 148 HG23 -0.30 -0.00 -0.13 -0.04 0.95 0.48 1uaiA1 THR 149 H -0.35 0.36 0.25 -0.55 8.28 7.99 1uaiA1 THR 149 HA -0.16 0.15 0.51 -0.75 4.39 4.13 1uaiA1 THR 149 HB -0.13 0.21 -0.07 -0.04 4.32 4.29 1uaiA1 THR 149 HG23 -0.15 -0.00 -0.10 -0.04 1.22 0.93 1uaiA1 SER 150 H -0.11 0.21 0.14 -0.55 8.46 8.16 1uaiA1 SER 150 HA -0.17 0.12 0.81 -0.75 4.49 4.49 1uaiA1 SER 150 HB2 -0.08 0.02 0.15 -0.04 3.95 4.00 1uaiA1 SER 150 HB3 -0.13 0.00 0.06 -0.04 3.93 3.83 1uaiA1 ASP 151 H -0.06 -0.05 -0.24 -0.55 8.40 7.50 1uaiA1 ASP 151 HA -0.03 0.24 0.85 -0.75 4.63 4.93 1uaiA1 ASP 151 HB2 -0.03 -0.03 -0.07 -0.04 2.71 2.54 1uaiA1 ASP 151 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.73 1uaiA1 TYR 152 H 0.05 0.74 -0.07 -0.55 8.29 8.46 1uaiA1 TYR 152 HA 0.02 0.04 0.58 -0.75 4.56 4.45 1uaiA1 TYR 152 HB2 -0.10 -0.07 -0.01 -0.04 3.06 2.84 1uaiA1 TYR 152 HB3 -0.08 0.02 -0.10 -0.04 2.98 2.79 1uaiA1 TYR 152 HD2 0.06 0.00 -0.19 -0.04 7.15 6.99 1uaiA1 TYR 152 HE2 0.39 0.03 -0.07 -0.04 6.85 7.16 1uaiA1 LYS 153 H -0.57 0.16 0.17 -0.55 8.42 7.63 1uaiA1 LYS 153 HA -0.16 0.11 0.79 -0.75 4.32 4.31 1uaiA1 LYS 153 HB2 -0.19 -0.03 0.12 -0.04 1.87 1.73 1uaiA1 LYS 153 HB3 -0.11 0.05 0.02 -0.04 1.79 1.71 1uaiA1 LYS 153 HG2 -0.07 -0.00 -0.11 -0.04 1.46 1.23 1uaiA1 LYS 153 HG3 -0.11 0.14 -0.14 -0.04 1.46 1.30 1uaiA1 LYS 153 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 1uaiA1 LYS 153 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 1uaiA1 LYS 153 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1uaiA1 LYS 153 HE3 -0.04 0.09 0.02 -0.04 2.99 3.03 1uaiA1 LEU 154 H -0.03 0.13 0.12 -0.55 8.37 8.03 1uaiA1 LEU 154 HA 0.26 0.08 0.41 -0.75 4.35 4.34 1uaiA1 LEU 154 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 1uaiA1 LEU 154 HB3 0.13 0.10 0.01 -0.04 1.64 1.85 1uaiA1 LEU 154 HG 0.08 0.00 0.02 -0.04 1.64 1.71 1uaiA1 LEU 154 HD13 0.02 0.03 -0.07 -0.04 0.93 0.87 1uaiA1 LEU 154 HD23 0.27 -0.02 -0.27 -0.04 0.89 0.83 1uaiA1 ASN 155 H 0.29 0.68 0.31 -0.55 8.53 9.26 1uaiA1 ASN 155 HA 0.19 -0.06 0.19 -0.75 4.76 4.33 1uaiA1 ASN 155 HB2 0.06 0.27 0.19 -0.04 2.88 3.36 1uaiA1 ASN 155 HB3 0.08 -0.08 0.14 -0.04 2.79 2.90 1uaiA1 ASN 155 HD21 0.09 0.01 -0.07 -0.04 7.03 7.03 1uaiA1 ASN 155 HD22 0.06 0.06 -0.13 -0.04 7.74 7.68 1uaiA1 THR 156 H 0.05 0.36 -0.14 -0.55 8.28 8.00 1uaiA1 THR 156 HA 0.05 0.08 0.70 -0.75 4.39 4.45 1uaiA1 THR 156 HB -0.13 -0.06 0.15 -0.04 4.32 4.23 1uaiA1 THR 156 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1uaiA1 VAL 157 H 0.05 0.14 0.17 -0.55 8.24 8.05 1uaiA1 VAL 157 HA 0.12 0.24 0.55 -0.75 4.13 4.29 1uaiA1 VAL 157 HB -0.08 -0.03 0.09 -0.04 2.12 2.06 1uaiA1 VAL 157 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 1uaiA1 VAL 157 HG23 -0.19 0.02 -0.10 -0.04 0.95 0.63 1uaiA1 PHE 158 H -0.22 0.60 0.45 -0.55 8.34 8.62 1uaiA1 PHE 158 HA -0.10 0.16 0.83 -0.75 4.62 4.75 1uaiA1 PHE 158 HB2 -0.30 -0.07 0.10 -0.04 3.15 2.84 1uaiA1 PHE 158 HB3 0.18 0.07 -0.10 -0.04 3.06 3.17 1uaiA1 PHE 158 HD2 0.19 0.08 -0.20 -0.04 7.28 7.32 1uaiA1 PHE 158 HE2 -0.05 -0.05 -0.11 -0.04 7.38 7.12 1uaiA1 PHE 158 HZ 0.21 -0.03 -0.11 -0.04 7.32 7.35 1uaiA1 GLU 159 H -0.08 0.13 0.23 -0.55 8.60 8.34 1uaiA1 GLU 159 HA -0.40 0.36 1.25 -0.75 4.29 4.75 1uaiA1 GLU 159 HB2 -0.15 0.03 0.03 -0.04 2.09 1.96 1uaiA1 GLU 159 HB3 -0.14 -0.14 0.20 -0.04 1.99 1.86 1uaiA1 GLU 159 HG2 -0.21 -0.03 -0.21 -0.04 2.34 1.85 1uaiA1 GLU 159 HG3 -0.24 0.13 -0.00 -0.04 2.34 2.19 1uaiA1 GLY 160 H -1.19 0.61 0.39 -0.55 8.43 7.69 1uaiA1 GLY 160 HA2 -0.10 0.31 1.09 -0.51 4.01 4.79 1uaiA1 GLY 160 HA3 -1.24 -0.01 0.38 -0.51 4.01 2.62 1uaiA1 LYS 161 H 0.07 0.48 0.34 -0.55 8.42 8.76 1uaiA1 LYS 161 HA -0.06 0.38 0.94 -0.75 4.32 4.83 1uaiA1 LYS 161 HB2 -0.10 0.01 -0.15 -0.04 1.87 1.60 1uaiA1 LYS 161 HB3 0.08 -0.11 -0.02 -0.04 1.79 1.71 1uaiA1 LYS 161 HG2 0.13 -0.01 -0.37 -0.04 1.46 1.16 1uaiA1 LYS 161 HG3 0.01 0.11 -0.02 -0.04 1.46 1.52 1uaiA1 LYS 161 HD2 -0.09 -0.01 -0.14 -0.04 1.69 1.42 1uaiA1 LYS 161 HD3 -0.13 -0.02 -0.10 -0.04 1.68 1.39 1uaiA1 LYS 161 HE2 -0.51 -0.06 -0.15 -0.04 2.99 2.23 1uaiA1 LYS 161 HE3 -0.54 0.00 -0.18 -0.04 2.99 2.23 1uaiA1 PHE 162 H 0.26 0.57 0.40 -0.55 8.34 9.02 1uaiA1 PHE 162 HA 0.34 0.27 1.04 -0.75 4.62 5.52 1uaiA1 PHE 162 HB2 0.30 -0.07 0.19 -0.04 3.15 3.52 1uaiA1 PHE 162 HB3 0.48 0.02 -0.03 -0.04 3.06 3.49 1uaiA1 PHE 162 HD2 0.30 0.03 -0.06 -0.04 7.28 7.51 1uaiA1 PHE 162 HE2 0.28 -0.02 -0.22 -0.04 7.38 7.39 1uaiA1 PHE 162 HZ 0.52 -0.02 -0.27 -0.04 7.32 7.51 1uaiA1 VAL 163 H 0.42 0.62 0.31 -0.55 8.24 9.03 1uaiA1 VAL 163 HA 0.22 0.23 0.98 -0.75 4.13 4.81 1uaiA1 VAL 163 HB 0.31 -0.04 0.15 -0.04 2.12 2.50 1uaiA1 VAL 163 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.87 1uaiA1 VAL 163 HG23 0.15 -0.01 -0.21 -0.04 0.95 0.83 1uaiA1 VAL 164 H 0.21 0.72 0.33 -0.55 8.24 8.95 1uaiA1 VAL 164 HA 0.24 0.36 1.27 -0.75 4.13 5.25 1uaiA1 VAL 164 HB 0.34 -0.05 0.17 -0.04 2.12 2.54 1uaiA1 VAL 164 HG13 0.39 0.01 -0.08 -0.04 0.97 1.26 1uaiA1 VAL 164 HG23 0.43 -0.01 -0.12 -0.04 0.95 1.21 1uaiA1 SER 165 H 0.17 0.69 0.39 -0.55 8.46 9.16 1uaiA1 SER 165 HA 0.15 0.21 0.48 -0.75 4.49 4.58 1uaiA1 SER 165 HB2 0.06 -0.03 0.07 -0.04 3.95 4.00 1uaiA1 SER 165 HB3 0.05 0.04 0.00 -0.04 3.93 3.98 1uaiA1 GLY 166 H 0.09 0.17 0.07 -0.55 8.43 8.21 1uaiA1 GLY 166 HA2 0.06 0.04 0.37 -0.51 4.01 3.98 1uaiA1 GLY 166 HA3 0.07 0.03 0.37 -0.51 4.01 3.97 1uaiA1 GLY 167 H 0.11 0.62 0.01 -0.55 8.43 8.63 1uaiA1 GLY 167 HA2 0.07 0.15 0.28 -0.51 4.01 3.99 1uaiA1 GLY 167 HA3 0.05 -0.04 0.44 -0.51 4.01 3.95 1uaiA1 LYS 168 H 0.12 0.38 -0.14 -0.55 8.42 8.24 1uaiA1 LYS 168 HA 0.11 0.19 0.98 -0.75 4.32 4.84 1uaiA1 LYS 168 HB2 0.10 0.07 0.01 -0.04 1.87 2.00 1uaiA1 LYS 168 HB3 0.09 -0.07 -0.09 -0.04 1.79 1.69 1uaiA1 LYS 168 HG2 0.07 0.14 -0.46 -0.04 1.46 1.17 1uaiA1 LYS 168 HG3 0.06 -0.05 -0.11 -0.04 1.46 1.32 1uaiA1 LYS 168 HD2 0.06 -0.06 -0.16 -0.04 1.69 1.49 1uaiA1 LYS 168 HD3 0.07 0.11 0.02 -0.04 1.68 1.83 1uaiA1 LYS 168 HE2 0.04 0.04 -0.05 -0.04 2.99 2.99 1uaiA1 LYS 168 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.91 1uaiA1 ILE 169 H 0.12 0.63 0.31 -0.55 8.25 8.76 1uaiA1 ILE 169 HA 0.21 0.25 1.09 -0.75 4.18 4.98 1uaiA1 ILE 169 HB 0.11 -0.06 0.16 -0.04 1.89 2.06 1uaiA1 ILE 169 HG12 0.20 0.01 -0.11 -0.04 1.49 1.55 1uaiA1 ILE 169 HG13 0.17 0.02 -0.23 -0.04 1.21 1.13 1uaiA1 ILE 169 HG23 0.26 -0.01 -0.21 -0.04 0.93 0.93 1uaiA1 ILE 169 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.54 1uaiA1 LYS 170 H 0.22 0.76 0.37 -0.55 8.42 9.23 1uaiA1 LYS 170 HA 0.02 0.20 1.00 -0.75 4.32 4.78 1uaiA1 LYS 170 HB2 0.28 -0.03 0.20 -0.04 1.87 2.28 1uaiA1 LYS 170 HB3 -0.10 -0.01 0.01 -0.04 1.79 1.64 1uaiA1 LYS 170 HG2 0.13 0.01 -0.13 -0.04 1.46 1.43 1uaiA1 LYS 170 HG3 0.16 -0.01 -0.04 -0.04 1.46 1.53 1uaiA1 LYS 170 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1uaiA1 LYS 170 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1uaiA1 LYS 170 HE2 0.07 0.01 -0.10 -0.04 2.99 2.93 1uaiA1 LYS 170 HE3 0.09 -0.01 -0.07 -0.04 2.99 2.96 1uaiA1 VAL 171 H -0.09 0.58 0.37 -0.55 8.24 8.55 1uaiA1 VAL 171 HA 0.19 0.34 1.18 -0.75 4.13 5.08 1uaiA1 VAL 171 HB -0.01 -0.07 0.14 -0.04 2.12 2.14 1uaiA1 VAL 171 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.73 1uaiA1 VAL 171 HG23 0.31 0.02 -0.20 -0.04 0.95 1.04 1uaiA1 TYR 172 H 0.31 0.69 0.39 -0.55 8.29 9.13 1uaiA1 TYR 172 HA 0.10 0.30 0.97 -0.75 4.56 5.18 1uaiA1 TYR 172 HB2 0.04 -0.05 -0.04 -0.04 3.06 2.97 1uaiA1 TYR 172 HB3 0.05 -0.08 -0.31 -0.04 2.98 2.60 1uaiA1 TYR 172 HD2 0.07 0.09 -0.44 -0.04 7.15 6.83 1uaiA1 TYR 172 HE2 0.07 0.02 -0.14 -0.04 6.85 6.76 1uaiA1 TYR 173 H 0.28 0.68 0.20 -0.55 8.29 8.90 1uaiA1 TYR 173 HA 0.21 0.17 0.90 -0.75 4.56 5.09 1uaiA1 TYR 173 HB2 0.12 -0.00 -0.07 -0.04 3.06 3.07 1uaiA1 TYR 173 HB3 0.05 0.08 0.13 -0.04 2.98 3.20 1uaiA1 TYR 173 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1uaiA1 TYR 173 HE2 -0.34 0.01 -0.07 -0.04 6.85 6.41 1uaiA1 ASN 174 H -0.14 0.75 0.33 -0.55 8.53 8.92 1uaiA1 ASN 174 HA -0.14 -0.00 0.43 -0.75 4.76 4.29 1uaiA1 ASN 174 HB2 -0.30 0.12 -0.08 -0.04 2.88 2.59 1uaiA1 ASN 174 HB3 -0.13 0.03 0.27 -0.04 2.79 2.92 1uaiA1 ASN 174 HD21 -0.23 0.06 0.06 -0.04 7.03 6.88 1uaiA1 ASN 174 HD22 -0.32 0.04 0.00 -0.04 7.74 7.43 1uaiA1 GLY 175 H 0.02 0.08 -0.33 -0.55 8.43 7.66 1uaiA1 GLY 175 HA2 -0.02 -0.03 0.20 -0.51 4.01 3.65 1uaiA1 GLY 175 HA3 -0.00 0.13 0.43 -0.51 4.01 4.06 1uaiA1 VAL 176 H 0.14 0.53 -0.46 -0.55 8.24 7.90 1uaiA1 VAL 176 HA 0.16 0.13 0.88 -0.75 4.13 4.54 1uaiA1 VAL 176 HB 0.14 0.08 0.11 -0.04 2.12 2.41 1uaiA1 VAL 176 HG13 0.07 0.03 -0.09 -0.04 0.97 0.94 1uaiA1 VAL 176 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 1uaiA1 LEU 177 H 0.14 0.14 0.13 -0.55 8.37 8.24 1uaiA1 LEU 177 HA -0.45 0.05 0.43 -0.75 4.35 3.63 1uaiA1 LEU 177 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.61 1uaiA1 LEU 177 HB3 -0.02 0.00 0.12 -0.04 1.64 1.70 1uaiA1 LEU 177 HG -0.12 0.01 -0.32 -0.04 1.64 1.17 1uaiA1 LEU 177 HD13 -0.53 0.04 -0.03 -0.04 0.93 0.37 1uaiA1 LEU 177 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1uaiA1 GLN 178 H -0.16 0.74 0.52 -0.55 8.47 9.03 1uaiA1 GLN 178 HA -0.04 0.17 0.82 -0.75 4.36 4.55 1uaiA1 GLN 178 HB2 -0.07 0.01 0.08 -0.04 2.15 2.13 1uaiA1 GLN 178 HB3 -0.08 -0.03 -0.03 -0.04 2.02 1.84 1uaiA1 GLN 178 HG2 0.07 0.05 0.05 -0.04 2.40 2.53 1uaiA1 GLN 178 HG3 -0.02 -0.08 -0.10 -0.04 2.39 2.14 1uaiA1 GLN 178 HE21 0.10 -0.02 -0.06 -0.04 6.97 6.96 1uaiA1 GLN 178 HE22 0.15 0.21 -0.08 -0.04 7.69 7.94 1uaiA1 THR 179 H -0.09 0.26 0.31 -0.55 8.28 8.21 1uaiA1 THR 179 HA -0.00 0.12 0.48 -0.75 4.39 4.23 1uaiA1 THR 179 HB 0.02 0.17 -0.19 -0.04 4.32 4.28 1uaiA1 THR 179 HG23 0.11 -0.02 -0.19 -0.04 1.22 1.08 1uaiA1 THR 180 H 0.06 0.27 0.16 -0.55 8.28 8.22 1uaiA1 THR 180 HA 0.05 0.35 1.04 -0.75 4.39 5.07 1uaiA1 THR 180 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 1uaiA1 THR 180 HG23 0.06 -0.00 -0.17 -0.04 1.22 1.06 1uaiA1 ILE 181 H 0.07 0.67 0.31 -0.55 8.25 8.75 1uaiA1 ILE 181 HA 0.03 0.15 1.01 -0.75 4.18 4.62 1uaiA1 ILE 181 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 1uaiA1 ILE 181 HG12 -0.18 0.03 -0.09 -0.04 1.49 1.22 1uaiA1 ILE 181 HG13 0.04 -0.09 -0.35 -0.04 1.21 0.76 1uaiA1 ILE 181 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 1uaiA1 ILE 181 HD13 -0.11 -0.00 -0.04 -0.04 0.88 0.69 1uaiA1 SER 182 H 0.04 0.14 0.19 -0.55 8.46 8.28 1uaiA1 SER 182 HA 0.07 0.24 0.70 -0.75 4.49 4.74 1uaiA1 SER 182 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 1uaiA1 SER 182 HB3 0.04 0.02 0.06 -0.04 3.93 4.00 1uaiA1 HIS 183 H 0.11 0.76 0.15 -0.55 8.41 8.88 1uaiA1 HIS 183 HA -0.01 -0.00 0.62 -0.75 4.63 4.48 1uaiA1 HIS 183 HB2 -0.00 0.10 -0.37 -0.04 3.26 2.94 1uaiA1 HIS 183 HB3 0.04 0.01 -0.12 -0.04 3.20 3.08 1uaiA1 HIS 183 HD2 -0.01 0.01 -0.18 -0.04 6.97 6.74 1uaiA1 HIS 183 HE1 -0.11 -0.01 -0.07 -0.04 7.75 7.51 1uaiA1 THR 184 H -0.24 0.09 0.12 -0.55 8.28 7.70 1uaiA1 THR 184 HA -0.09 0.22 0.98 -0.75 4.39 4.75 1uaiA1 THR 184 HB -0.05 -0.02 0.11 -0.04 4.32 4.32 1uaiA1 THR 184 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1uaiA1 SER 185 H -0.67 0.02 0.05 -0.55 8.46 7.31 1uaiA1 SER 185 HA -0.16 0.10 0.55 -0.75 4.49 4.23 1uaiA1 SER 185 HB2 -0.14 0.05 0.11 -0.04 3.95 3.93 1uaiA1 SER 185 HB3 -0.19 -0.02 0.10 -0.04 3.93 3.78 1uaiA1 SER 186 H -0.11 0.10 0.14 -0.55 8.46 8.05 1uaiA1 SER 186 HA -0.12 0.13 0.82 -0.75 4.49 4.57 1uaiA1 SER 186 HB2 -0.07 0.05 0.05 -0.04 3.95 3.94 1uaiA1 SER 186 HB3 -0.07 -0.08 0.05 -0.04 3.93 3.79 1uaiA1 GLY 187 H -0.15 0.13 -0.05 -0.55 8.43 7.81 1uaiA1 GLY 187 HA2 -0.15 0.05 0.28 -0.51 4.01 3.68 1uaiA1 GLY 187 HA3 -0.11 0.01 0.47 -0.51 4.01 3.88 1uaiA1 ASN 188 H -0.57 0.42 -0.03 -0.55 8.53 7.81 1uaiA1 ASN 188 HA -0.58 0.29 0.75 -0.75 4.76 4.46 1uaiA1 ASN 188 HB2 -2.17 0.01 -0.07 -0.04 2.88 0.61 1uaiA1 ASN 188 HB3 -1.50 -0.02 -0.04 -0.04 2.79 1.19 1uaiA1 ASN 188 HD21 -0.09 0.36 -0.07 -0.04 7.03 7.18 1uaiA1 ASN 188 HD22 -0.28 0.12 -0.06 -0.04 7.74 7.48 1uaiA1 TYR 189 H -0.82 0.57 0.38 -0.55 8.29 7.87 1uaiA1 TYR 189 HA -0.33 -0.01 0.43 -0.75 4.56 3.89 1uaiA1 TYR 189 HB2 -0.06 -0.04 0.10 -0.04 3.06 3.02 1uaiA1 TYR 189 HB3 -0.29 0.26 -0.25 -0.04 2.98 2.65 1uaiA1 TYR 189 HD2 -0.11 0.09 -0.29 -0.04 7.15 6.80 1uaiA1 TYR 189 HE2 -0.10 0.03 -0.25 -0.04 6.85 6.49 1uaiA1 PHE 190 H 0.45 0.11 0.17 -0.55 8.34 8.52 1uaiA1 PHE 190 HA 0.20 0.30 1.00 -0.75 4.62 5.37 1uaiA1 PHE 190 HB2 0.42 -0.04 0.09 -0.04 3.15 3.57 1uaiA1 PHE 190 HB3 0.47 0.06 0.06 -0.04 3.06 3.61 1uaiA1 PHE 190 HD2 0.24 0.09 0.02 -0.04 7.28 7.58 1uaiA1 PHE 190 HE2 -0.04 0.01 -0.15 -0.04 7.38 7.15 1uaiA1 PHE 190 HZ -0.02 0.10 -0.43 -0.04 7.32 6.92 1uaiA1 LYS 191 H 0.39 0.53 0.39 -0.55 8.42 9.18 1uaiA1 LYS 191 HA 0.42 0.30 0.76 -0.75 4.32 5.04 1uaiA1 LYS 191 HB2 0.13 -0.15 -0.12 -0.04 1.87 1.69 1uaiA1 LYS 191 HB3 0.10 0.11 -0.02 -0.04 1.79 1.93 1uaiA1 LYS 191 HG2 0.35 0.12 -0.20 -0.04 1.46 1.69 1uaiA1 LYS 191 HG3 0.11 -0.07 -0.43 -0.04 1.46 1.02 1uaiA1 LYS 191 HD2 0.06 -0.01 -0.21 -0.04 1.69 1.49 1uaiA1 LYS 191 HD3 0.00 -0.05 -0.22 -0.04 1.68 1.37 1uaiA1 LYS 191 HE2 0.05 0.13 -0.23 -0.04 2.99 2.89 1uaiA1 LYS 191 HE3 0.12 -0.03 -0.15 -0.04 2.99 2.89 1uaiA1 ALA 192 H -0.07 0.50 0.22 -0.55 8.40 8.50 1uaiA1 ALA 192 HA -0.24 0.13 0.62 -0.75 4.34 4.10 1uaiA1 ALA 192 HB3 -0.40 0.02 0.00 -0.04 1.41 0.99 1uaiA1 GLY 193 H -0.34 0.60 0.19 -0.55 8.43 8.34 1uaiA1 GLY 193 HA2 -1.20 0.02 0.34 -0.51 4.01 2.66 1uaiA1 GLY 193 HA3 -0.82 0.10 0.88 -0.51 4.01 3.67 1uaiA1 ALA 194 H -0.08 0.81 0.30 -0.55 8.40 8.88 1uaiA1 ALA 194 HA 0.13 0.22 0.94 -0.75 4.34 4.88 1uaiA1 ALA 194 HB3 0.23 -0.02 -0.07 -0.04 1.41 1.51 1uaiA1 TYR 195 H 0.24 0.67 0.11 -0.55 8.29 8.77 1uaiA1 TYR 195 HA 0.08 0.21 0.82 -0.75 4.56 4.91 1uaiA1 TYR 195 HB2 0.06 -0.04 -0.20 -0.04 3.06 2.83 1uaiA1 TYR 195 HB3 0.09 -0.07 0.11 -0.04 2.98 3.08 1uaiA1 TYR 195 HD2 0.10 0.10 -0.20 -0.04 7.15 7.11 1uaiA1 TYR 195 HE2 0.15 0.07 -0.19 -0.04 6.85 6.84 1uaiA1 THR 196 H 0.21 0.42 0.09 -0.55 8.28 8.45 1uaiA1 THR 196 HA 0.02 -0.01 0.69 -0.75 4.39 4.34 1uaiA1 THR 196 HB 0.10 0.11 0.13 -0.04 4.32 4.62 1uaiA1 THR 196 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 1uaiA1 GLN 197 H -0.18 0.43 0.26 -0.55 8.47 8.44 1uaiA1 GLN 197 HA -1.24 0.08 0.54 -0.75 4.36 2.99 1uaiA1 GLN 197 HB2 -0.15 0.00 0.04 -0.04 2.15 2.01 1uaiA1 GLN 197 HB3 -0.40 -0.04 0.10 -0.04 2.02 1.63 1uaiA1 GLN 197 HG2 -0.21 0.03 -0.08 -0.04 2.40 2.09 1uaiA1 GLN 197 HG3 -0.16 -0.06 -0.13 -0.04 2.39 2.01 1uaiA1 GLN 197 HE21 -2.06 -0.04 -0.26 -0.04 6.97 4.56 1uaiA1 GLN 197 HE22 -0.75 0.31 -0.37 -0.04 7.69 6.85 1uaiA1 ALA 198 H -0.38 0.58 -0.29 -0.55 8.40 7.77 1uaiA1 ALA 198 HA -0.05 -0.00 0.51 -0.75 4.34 4.04 1uaiA1 ALA 198 HB3 -0.08 0.05 -0.03 -0.04 1.41 1.31 1uaiA1 ASN 199 H 0.18 0.06 0.18 -0.55 8.53 8.41 1uaiA1 ASN 199 HA 0.12 0.42 0.89 -0.75 4.76 5.43 1uaiA1 ASN 199 HB2 0.08 -0.03 0.33 -0.04 2.88 3.22 1uaiA1 ASN 199 HB3 0.21 0.22 0.13 -0.04 2.79 3.31 1uaiA1 ASN 199 HD21 -0.13 -0.09 -0.02 -0.04 7.03 6.75 1uaiA1 ASN 199 HD22 -0.11 0.54 0.02 -0.04 7.74 8.16 1uaiA1 CYS 200 H 0.05 0.32 0.22 -0.55 8.50 8.54 1uaiA1 CYS 200 HA 0.04 0.31 0.51 -0.75 4.58 4.69 1uaiA1 CYS 200 HB2 0.03 0.03 0.14 -0.04 2.97 3.13 1uaiA1 CYS 200 HB3 0.03 -0.02 0.16 -0.04 2.97 3.09 1uaiA1 SER 201 H 0.04 0.03 -0.36 -0.55 8.46 7.62 1uaiA1 SER 201 HA 0.02 0.15 0.61 -0.75 4.49 4.51 1uaiA1 SER 201 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1uaiA1 SER 201 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 1uaiA1 ASN 202 H 0.05 0.18 -0.11 -0.55 8.53 8.11 1uaiA1 ASN 202 HA 0.02 0.24 0.90 -0.75 4.76 5.16 1uaiA1 ASN 202 HB2 0.01 0.02 0.19 -0.04 2.88 3.05 1uaiA1 ASN 202 HB3 0.04 0.01 -0.07 -0.04 2.79 2.73 1uaiA1 ASN 202 HD21 0.34 0.02 -0.04 -0.04 7.03 7.30 1uaiA1 ASN 202 HD22 0.11 0.01 -0.03 -0.04 7.74 7.79 1uaiA1 SER 203 H 0.03 0.29 -0.05 -0.55 8.46 8.18 1uaiA1 SER 203 HA -0.00 0.08 0.63 -0.75 4.49 4.45 1uaiA1 SER 203 HB2 -0.01 0.05 -0.08 -0.04 3.95 3.87 1uaiA1 SER 203 HB3 0.03 0.02 -0.05 -0.04 3.93 3.89 1uaiA1 SER 204 H 0.01 0.24 0.05 -0.55 8.46 8.22 1uaiA1 SER 204 HA 0.03 0.08 0.59 -0.75 4.49 4.43 1uaiA1 SER 204 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 1uaiA1 SER 204 HB3 0.02 0.09 -0.14 -0.04 3.93 3.85 1uaiA1 PRO 205 HA 0.03 0.07 0.36 -0.51 4.44 4.39 1uaiA1 PRO 205 HB2 0.04 0.04 -0.10 -0.04 2.28 2.22 1uaiA1 PRO 205 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1uaiA1 PRO 205 HG2 0.06 -0.06 -0.04 -0.04 2.03 1.95 1uaiA1 PRO 205 HG3 0.04 0.05 0.01 -0.04 2.03 2.10 1uaiA1 PRO 205 HD2 0.04 0.10 0.33 -0.04 3.68 4.10 1uaiA1 PRO 205 HD3 0.03 0.10 0.19 -0.04 3.65 3.93 1uaiA1 CYS 206 H 0.03 0.17 0.09 -0.55 8.50 8.25 1uaiA1 CYS 206 HA 0.05 0.15 0.58 -0.75 4.58 4.61 1uaiA1 CYS 206 HB2 0.03 0.08 0.19 -0.04 2.97 3.23 1uaiA1 CYS 206 HB3 0.03 -0.03 0.27 -0.04 2.97 3.21 1uaiA1 SER 207 H 0.07 0.51 0.10 -0.55 8.46 8.59 1uaiA1 SER 207 HA 0.08 0.20 0.78 -0.75 4.49 4.79 1uaiA1 SER 207 HB2 0.07 0.12 -0.22 -0.04 3.95 3.87 1uaiA1 SER 207 HB3 0.08 0.07 -0.18 -0.04 3.93 3.86 1uaiA1 SER 208 H 0.13 0.23 0.12 -0.55 8.46 8.39 1uaiA1 SER 208 HA 0.21 0.07 0.42 -0.75 4.49 4.44 1uaiA1 SER 208 HB2 0.21 0.01 0.05 -0.04 3.95 4.18 1uaiA1 SER 208 HB3 0.50 0.05 0.07 -0.04 3.93 4.51 1uaiA1 SER 209 H 0.16 -0.01 -0.50 -0.55 8.46 7.56 1uaiA1 SER 209 HA 0.31 0.18 0.55 -0.75 4.49 4.78 1uaiA1 SER 209 HB2 0.14 0.05 0.07 -0.04 3.95 4.16 1uaiA1 SER 209 HB3 0.12 -0.02 -0.01 -0.04 3.93 3.98 1uaiA1 ASN 210 H 0.21 0.36 -0.44 -0.55 8.53 8.11 1uaiA1 ASN 210 HA 0.07 0.13 0.70 -0.75 4.76 4.90 1uaiA1 ASN 210 HB2 0.08 -0.03 0.00 -0.04 2.88 2.89 1uaiA1 ASN 210 HB3 0.11 0.06 0.26 -0.04 2.79 3.18 1uaiA1 ASN 210 HD21 0.03 -0.03 -0.29 -0.04 7.03 6.71 1uaiA1 ASN 210 HD22 0.05 0.41 -0.26 -0.04 7.74 7.90 1uaiA1 TYR 211 H -0.19 0.31 -0.05 -0.55 8.29 7.81 1uaiA1 TYR 211 HA 0.13 0.12 0.83 -0.75 4.56 4.89 1uaiA1 TYR 211 HB2 0.19 0.07 -0.34 -0.04 3.06 2.95 1uaiA1 TYR 211 HB3 0.18 -0.00 -0.51 -0.04 2.98 2.60 1uaiA1 TYR 211 HD2 0.07 -0.00 -0.69 -0.04 7.15 6.49 1uaiA1 TYR 211 HE2 -0.18 -0.03 -0.16 -0.04 6.85 6.44 1uaiA1 GLY 212 H 0.34 0.62 0.23 -0.55 8.43 9.07 1uaiA1 GLY 212 HA2 0.27 0.34 0.71 -0.51 4.01 4.83 1uaiA1 GLY 212 HA3 0.24 -0.00 0.33 -0.51 4.01 4.06 1uaiA1 GLN 213 H 0.35 0.48 0.32 -0.55 8.47 9.08 1uaiA1 GLN 213 HA 0.29 0.35 0.99 -0.75 4.36 5.24 1uaiA1 GLN 213 HB2 0.38 0.03 -0.18 -0.04 2.15 2.34 1uaiA1 GLN 213 HB3 0.39 -0.13 -0.03 -0.04 2.02 2.21 1uaiA1 GLN 213 HG2 0.19 -0.11 -0.30 -0.04 2.40 2.14 1uaiA1 GLN 213 HG3 0.16 0.26 -0.03 -0.04 2.39 2.74 1uaiA1 GLN 213 HE21 0.08 -0.02 -0.12 -0.04 6.97 6.88 1uaiA1 GLN 213 HE22 0.13 -0.05 -0.17 -0.04 7.69 7.56 1uaiA1 VAL 214 H 0.23 0.73 0.41 -0.55 8.24 9.06 1uaiA1 VAL 214 HA 0.10 0.16 1.11 -0.75 4.13 4.75 1uaiA1 VAL 214 HB 0.05 -0.04 -0.11 -0.04 2.12 1.98 1uaiA1 VAL 214 HG13 -0.20 0.01 -0.13 -0.04 0.97 0.62 1uaiA1 VAL 214 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 1uaiA1 SER 215 H 0.03 0.61 0.38 -0.55 8.46 8.93 1uaiA1 SER 215 HA -0.05 0.38 1.08 -0.75 4.49 5.14 1uaiA1 SER 215 HB2 0.09 -0.03 0.10 -0.04 3.95 4.07 1uaiA1 SER 215 HB3 -0.42 -0.01 -0.12 -0.04 3.93 3.34 1uaiA1 LEU 216 H -0.14 0.68 0.34 -0.55 8.37 8.71 1uaiA1 LEU 216 HA -0.14 0.18 1.08 -0.75 4.35 4.71 1uaiA1 LEU 216 HB2 0.06 0.00 0.00 -0.04 1.64 1.66 1uaiA1 LEU 216 HB3 0.12 -0.03 0.17 -0.04 1.64 1.85 1uaiA1 LEU 216 HG -0.06 -0.01 -0.21 -0.04 1.64 1.31 1uaiA1 LEU 216 HD13 -0.11 0.05 0.07 -0.04 0.93 0.89 1uaiA1 LEU 216 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.55 1uaiA1 TYR 217 H 0.00 0.74 0.44 -0.55 8.29 8.92 1uaiA1 TYR 217 HA -0.03 0.19 0.96 -0.75 4.56 4.92 1uaiA1 TYR 217 HB2 -0.06 -0.02 0.03 -0.04 3.06 2.96 1uaiA1 TYR 217 HB3 -0.04 0.05 0.05 -0.04 2.98 2.99 1uaiA1 TYR 217 HD2 -0.05 0.21 -0.18 -0.04 7.15 7.09 1uaiA1 TYR 217 HE2 -0.01 -0.06 -0.26 -0.04 6.85 6.47 1uaiA1 LYS 218 H 0.03 0.28 0.36 -0.55 8.42 8.53 1uaiA1 LYS 218 HA 0.02 0.21 0.73 -0.75 4.32 4.53 1uaiA1 LYS 218 HB2 0.02 0.06 -0.17 -0.04 1.87 1.74 1uaiA1 LYS 218 HB3 -0.02 -0.14 0.01 -0.04 1.79 1.61 1uaiA1 LYS 218 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 1uaiA1 LYS 218 HG3 0.01 0.09 0.08 -0.04 1.46 1.59 1uaiA1 LYS 218 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 1uaiA1 LYS 218 HD3 -0.04 -0.05 -0.12 -0.04 1.68 1.42 1uaiA1 LYS 218 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1uaiA1 LYS 218 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 1uaiA1 LEU 219 H 0.02 0.26 0.10 -0.55 8.37 8.20 1uaiA1 LEU 219 HA 0.04 0.18 0.84 -0.75 4.35 4.66 1uaiA1 LEU 219 HB2 -0.12 0.03 -0.18 -0.04 1.64 1.33 1uaiA1 LEU 219 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 1uaiA1 LEU 219 HG 0.07 -0.01 -0.26 -0.04 1.64 1.40 1uaiA1 LEU 219 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.70 1uaiA1 LEU 219 HD23 -1.12 0.00 -0.14 -0.04 0.89 -0.41 1uaiA1 GLN 220 H 0.08 0.72 0.33 -0.55 8.47 9.05 1uaiA1 GLN 220 HA 0.13 0.16 1.00 -0.75 4.36 4.89 1uaiA1 GLN 220 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 1uaiA1 GLN 220 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1uaiA1 GLN 220 HG2 0.04 0.09 -0.19 -0.04 2.40 2.30 1uaiA1 GLN 220 HG3 0.02 -0.08 -0.28 -0.04 2.39 2.02 1uaiA1 GLN 220 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.85 1uaiA1 GLN 220 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 1uaiA1 VAL 221 H 0.14 0.25 0.23 -0.55 8.24 8.31 1uaiA1 VAL 221 HA -0.05 0.39 1.21 -0.75 4.13 4.93 1uaiA1 VAL 221 HB 0.15 -0.03 0.14 -0.04 2.12 2.33 1uaiA1 VAL 221 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 1uaiA1 VAL 221 HG23 0.25 -0.01 -0.07 -0.04 0.95 1.07 1uaiA1 THR 222 H -0.20 0.61 0.41 -0.55 8.28 8.56 1uaiA1 THR 222 HA -0.08 0.17 0.92 -0.75 4.39 4.64 1uaiA1 THR 222 HB -0.06 0.00 0.07 -0.04 4.32 4.29 1uaiA1 THR 222 HG23 -0.03 0.00 -0.22 -0.04 1.22 0.93 1uaiA1 HIS 223 H -0.01 0.27 0.23 -0.55 8.41 8.35 1uaiA1 HIS 223 HA -0.18 0.36 1.00 -0.75 4.63 5.06 1uaiA1 HIS 223 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.27 1uaiA1 HIS 223 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 1uaiA1 HIS 223 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.77 1uaiA1 HIS 223 HE1 -2.02 -0.02 -0.08 -0.04 7.75 5.58 1uaiA1 SER 224 H -0.15 0.51 0.24 -0.55 8.46 8.51 1uaiA1 SER 224 HA -0.00 0.21 0.56 -0.75 4.49 4.50 1uaiA1 SER 224 HB2 -0.02 0.03 0.10 -0.04 3.95 4.01 1uaiA1 SER 224 HB3 -0.03 0.07 -0.15 -0.04 3.93 3.78