============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 8 1.040 26.099 80.600 148.643 -99.200 -91.000 TRP6 8 1.020 28.198 79.582 149.040 -99.200 -91.000 TYR 19 0.840 18.883 95.338 130.167 -99.200 -91.000 TRP 27 1.040 19.745 79.973 127.441 -99.200 -91.000 TRP6 27 1.020 21.732 79.004 126.608 -99.200 -91.000 PHE 29 1.000 23.301 87.206 130.975 -99.200 -91.000 TYR 62 0.840 26.786 71.068 123.901 -99.200 -91.000 PHE 71 1.000 16.777 72.391 127.549 -99.200 -91.000 PHE 76 1.000 25.657 74.394 134.977 -99.200 -91.000 TYR 78 0.840 30.359 75.320 124.930 -99.200 -91.000 TYR 91 0.840 32.508 84.819 122.995 -99.200 -91.000 TYR 93 0.840 24.046 89.358 126.785 -99.200 -91.000 TYR 102 0.840 36.691 78.278 124.255 -99.200 -91.000 TYR 106 0.840 41.030 86.403 124.339 -99.200 -91.000 TYR 114 0.840 25.057 68.407 133.993 -99.200 -91.000 TYR 119 0.840 9.097 68.309 139.670 -99.200 -91.000 HIS 143 0.900 1.646 83.415 136.440 -99.200 -91.000 PHE 146 1.000 9.917 86.793 137.970 -99.200 -91.000 PHE 147 1.000 7.507 89.981 132.726 -99.200 -91.000 TYR 149 0.840 10.174 91.250 144.057 -99.200 -91.000 TYR 154 0.840 6.396 86.754 142.474 -99.200 -91.000 TYR 155 0.840 1.569 82.610 147.560 -99.200 -91.000 HIS 165 0.900 13.689 84.599 133.771 -99.200 -91.000 TYR 172 0.840 19.016 78.671 153.286 -99.200 -91.000 TYR 180 0.840 14.299 85.845 152.099 -99.200 -91.000 TRP 181 1.040 13.512 78.823 147.763 -99.200 -91.000 TRP6 181 1.020 15.206 77.441 148.663 -99.200 -91.000 TRP 187 1.040 14.548 89.631 133.181 -99.200 -91.000 TRP6 187 1.020 12.293 89.412 133.865 -99.200 -91.000 HIS 189 0.900 21.941 98.788 137.250 -99.200 -91.000 PHE 191 1.000 13.071 91.502 138.562 -99.200 -91.000 TYR 196 0.840 20.909 89.919 143.794 -99.200 -91.000 HIS 206 0.900 4.284 80.745 144.933 -99.200 -91.000 PHE 212 1.000 12.220 70.356 135.494 -99.200 -91.000 TYR 215 0.840 25.538 70.980 143.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2frqA1 ILE 0 HA 0.01 -0.11 0.19 -0.75 4.18 3.51 2frqA1 ILE 0 HB 0.01 -0.01 -0.01 -0.04 1.89 1.83 2frqA1 ILE 0 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2frqA1 ILE 0 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.15 2frqA1 ILE 0 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 2frqA1 ILE 0 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 2frqA1 LEU 1 H 0.01 0.09 0.07 -0.55 8.37 8.00 2frqA1 LEU 1 HA 0.04 0.26 0.89 -0.75 4.35 4.79 2frqA1 LEU 1 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.52 2frqA1 LEU 1 HB3 0.11 0.08 -0.01 -0.04 1.64 1.78 2frqA1 LEU 1 HG 0.03 -0.05 -0.24 -0.04 1.64 1.34 2frqA1 LEU 1 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 2frqA1 LEU 1 HD23 0.06 0.05 -0.07 -0.04 0.89 0.89 2frqA1 PRO 2 HA 0.01 0.01 0.43 -0.51 4.44 4.39 2frqA1 PRO 2 HB2 -0.04 0.05 -0.09 -0.04 2.28 2.16 2frqA1 PRO 2 HB3 -0.05 0.02 0.12 -0.04 2.02 2.06 2frqA1 PRO 2 HG2 -0.04 0.09 0.05 -0.04 2.03 2.09 2frqA1 PRO 2 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 2frqA1 PRO 2 HD2 0.13 0.07 0.12 -0.04 3.68 3.96 2frqA1 PRO 2 HD3 0.05 0.20 0.19 -0.04 3.65 4.05 2frqA1 ASP 3 H 0.00 0.10 0.17 -0.55 8.40 8.13 2frqA1 ASP 3 HA 0.05 0.11 0.44 -0.75 4.63 4.48 2frqA1 ASP 3 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 2frqA1 ASP 3 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 2frqA1 SER 4 H -0.06 0.13 -0.09 -0.55 8.46 7.90 2frqA1 SER 4 HA -0.23 0.22 0.68 -0.75 4.49 4.41 2frqA1 SER 4 HB2 -0.11 -0.04 0.01 -0.04 3.95 3.76 2frqA1 SER 4 HB3 -0.15 0.06 0.11 -0.04 3.93 3.91 2frqA1 VAL 5 H -0.62 0.64 0.34 -0.55 8.24 8.05 2frqA1 VAL 5 HA -0.36 0.16 0.78 -0.75 4.13 3.96 2frqA1 VAL 5 HB -0.83 -0.12 -0.02 -0.04 2.12 1.11 2frqA1 VAL 5 HG13 -0.40 0.04 -0.16 -0.04 0.97 0.41 2frqA1 VAL 5 HG23 -0.37 0.02 -0.28 -0.04 0.95 0.28 2frqA1 ASP 6 H -0.30 0.28 0.05 -0.55 8.40 7.88 2frqA1 ASP 6 HA -0.00 0.18 0.81 -0.75 4.63 4.86 2frqA1 ASP 6 HB2 -0.06 0.07 -0.11 -0.04 2.71 2.58 2frqA1 ASP 6 HB3 -0.09 0.00 0.16 -0.04 2.70 2.73 2frqA1 TRP 7 H 0.27 0.81 0.27 -0.55 7.97 8.77 2frqA1 TRP 7 HA -0.00 0.11 0.44 -0.75 4.62 4.41 2frqA1 TRP 7 HB2 0.04 0.07 0.16 -0.04 3.23 3.46 2frqA1 TRP 7 HB3 0.03 -0.03 0.05 -0.04 3.23 3.24 2frqA1 TRP 7 HD1 0.04 0.07 -0.25 -0.04 7.22 7.04 2frqA1 TRP 7 HE1 0.03 0.59 -0.04 -0.04 10.20 10.74 2frqA1 TRP 7 HE3 0.01 -0.11 0.04 -0.04 7.59 7.49 2frqA1 TRP 7 HZ2 -0.01 0.14 -0.32 -0.04 7.44 7.21 2frqA1 TRP 7 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 2frqA1 TRP 7 HH2 -0.01 0.08 -0.18 -0.04 7.19 7.03 2frqA1 ARG 8 H 0.11 0.09 -0.39 -0.55 8.46 7.72 2frqA1 ARG 8 HA 0.11 0.05 0.45 -0.75 4.34 4.21 2frqA1 ARG 8 HB2 -0.02 -0.01 -0.00 -0.04 1.90 1.83 2frqA1 ARG 8 HB3 0.01 0.07 0.02 -0.04 1.80 1.85 2frqA1 ARG 8 HG2 0.11 0.06 -0.03 -0.04 1.67 1.77 2frqA1 ARG 8 HG3 0.09 -0.07 -0.03 -0.04 1.67 1.62 2frqA1 ARG 8 HD2 -0.18 0.05 -0.05 -0.04 3.22 3.00 2frqA1 ARG 8 HD3 -0.45 0.01 -0.08 -0.04 3.22 2.66 2frqA1 GLU 9 H -0.02 0.37 -0.20 -0.55 8.60 8.20 2frqA1 GLU 9 HA -0.02 0.07 0.43 -0.75 4.29 4.02 2frqA1 GLU 9 HB2 -0.11 0.15 0.11 -0.04 2.09 2.19 2frqA1 GLU 9 HB3 -0.07 0.00 0.08 -0.04 1.99 1.97 2frqA1 GLU 9 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.27 2frqA1 GLU 9 HG3 -0.06 -0.10 0.06 -0.04 2.34 2.20 2frqA1 LYS 10 H 0.01 0.19 -0.51 -0.55 8.42 7.55 2frqA1 LYS 10 HA -0.01 0.17 0.70 -0.75 4.32 4.43 2frqA1 LYS 10 HB2 0.14 0.04 0.08 -0.04 1.87 2.10 2frqA1 LYS 10 HB3 0.03 0.05 0.13 -0.04 1.79 1.96 2frqA1 LYS 10 HG2 -0.22 0.03 -0.06 -0.04 1.46 1.18 2frqA1 LYS 10 HG3 -0.26 -0.09 -0.08 -0.04 1.46 0.99 2frqA1 LYS 10 HD2 -1.34 -0.03 -0.00 -0.04 1.69 0.28 2frqA1 LYS 10 HD3 -0.74 0.07 -0.01 -0.04 1.68 0.96 2frqA1 LYS 10 HE2 -0.52 0.01 -0.03 -0.04 2.99 2.42 2frqA1 LYS 10 HE3 -0.67 -0.11 -0.11 -0.04 2.99 2.06 2frqA1 GLY 11 H 0.06 0.30 -0.41 -0.55 8.43 7.84 2frqA1 GLY 11 HA2 0.07 0.03 0.30 -0.51 4.01 3.89 2frqA1 GLY 11 HA3 0.06 0.08 0.37 -0.51 4.01 4.01 2frqA1 CYS 12 H 0.19 0.29 -0.15 -0.55 8.50 8.29 2frqA1 CYS 12 HA 0.11 0.23 0.81 -0.75 4.58 4.98 2frqA1 CYS 12 HB2 0.41 -0.01 0.04 -0.04 2.97 3.37 2frqA1 CYS 12 HB3 0.08 -0.08 0.22 -0.04 2.97 3.16 2frqA1 VAL 13 H 0.12 0.17 -0.21 -0.55 8.24 7.77 2frqA1 VAL 13 HA 0.09 0.16 0.90 -0.75 4.13 4.53 2frqA1 VAL 13 HB 0.15 -0.05 0.01 -0.04 2.12 2.19 2frqA1 VAL 13 HG13 0.20 0.06 -0.12 -0.04 0.97 1.07 2frqA1 VAL 13 HG23 0.20 -0.00 -0.33 -0.04 0.95 0.77 2frqA1 THR 14 H 0.07 0.10 0.03 -0.55 8.28 7.93 2frqA1 THR 14 HA 0.07 0.14 0.46 -0.75 4.39 4.30 2frqA1 THR 14 HB 0.05 -0.12 0.10 -0.04 4.32 4.30 2frqA1 THR 14 HG23 0.04 0.00 -0.23 -0.04 1.22 1.00 2frqA1 GLU 15 H 0.06 0.04 0.09 -0.55 8.60 8.24 2frqA1 GLU 15 HA 0.09 0.08 0.40 -0.75 4.29 4.11 2frqA1 GLU 15 HB2 0.06 -0.06 0.03 -0.04 2.09 2.07 2frqA1 GLU 15 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 2frqA1 GLU 15 HG2 0.06 0.05 0.05 -0.04 2.34 2.46 2frqA1 GLU 15 HG3 0.06 -0.04 0.09 -0.04 2.34 2.40 2frqA1 VAL 16 H 0.09 0.11 0.15 -0.55 8.24 8.04 2frqA1 VAL 16 HA -0.07 0.10 0.51 -0.75 4.13 3.92 2frqA1 VAL 16 HB 0.09 -0.07 0.05 -0.04 2.12 2.15 2frqA1 VAL 16 HG13 -0.06 0.05 -0.24 -0.04 0.97 0.67 2frqA1 VAL 16 HG23 -0.09 0.04 0.07 -0.04 0.95 0.93 2frqA1 LYS 17 H -0.19 0.18 0.19 -0.55 8.42 8.05 2frqA1 LYS 17 HA -0.08 0.20 0.77 -0.75 4.32 4.45 2frqA1 LYS 17 HB2 -0.81 -0.03 0.01 -0.04 1.87 1.00 2frqA1 LYS 17 HB3 -0.38 -0.05 0.04 -0.04 1.79 1.36 2frqA1 LYS 17 HG2 -0.05 0.12 -0.02 -0.04 1.46 1.48 2frqA1 LYS 17 HG3 0.14 -0.06 -0.02 -0.04 1.46 1.49 2frqA1 LYS 17 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 2frqA1 LYS 17 HD3 0.00 0.11 -0.55 -0.04 1.68 1.21 2frqA1 LYS 17 HE2 0.07 -0.07 -0.04 -0.04 2.99 2.91 2frqA1 LYS 17 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.90 2frqA1 TYR 18 H -0.08 0.25 0.06 -0.55 8.29 7.96 2frqA1 TYR 18 HA -0.16 0.09 0.69 -0.75 4.56 4.42 2frqA1 TYR 18 HB2 -0.12 -0.03 -0.11 -0.04 3.06 2.76 2frqA1 TYR 18 HB3 -0.05 0.05 0.12 -0.04 2.98 3.06 2frqA1 TYR 18 HD2 -0.00 0.03 -0.31 -0.04 7.15 6.83 2frqA1 TYR 18 HE2 -0.02 0.07 -0.04 -0.04 6.85 6.82 2frqA1 GLN 19 H -0.37 0.66 0.25 -0.55 8.47 8.46 2frqA1 GLN 19 HA -0.01 0.00 0.48 -0.75 4.36 4.08 2frqA1 GLN 19 HB2 0.20 -0.04 0.15 -0.04 2.15 2.42 2frqA1 GLN 19 HB3 -0.17 -0.05 0.10 -0.04 2.02 1.86 2frqA1 GLN 19 HG2 -0.00 0.09 0.20 -0.04 2.40 2.65 2frqA1 GLN 19 HG3 -0.05 0.27 -0.10 -0.04 2.39 2.46 2frqA1 GLN 19 HE21 0.33 -0.13 0.03 -0.04 6.97 7.16 2frqA1 GLN 19 HE22 0.12 0.22 -0.06 -0.04 7.69 7.93 2frqA1 GLY 20 H -1.06 0.01 -0.18 -0.55 8.43 6.66 2frqA1 GLY 20 HA2 -0.57 0.05 0.27 -0.51 4.01 3.25 2frqA1 GLY 20 HA3 -0.07 0.07 0.43 -0.51 4.01 3.93 2frqA1 SER 21 H -0.01 0.17 0.19 -0.55 8.46 8.26 2frqA1 SER 21 HA -0.06 0.12 0.52 -0.75 4.49 4.31 2frqA1 SER 21 HB2 -0.02 0.01 0.19 -0.04 3.95 4.09 2frqA1 SER 21 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 2frqA1 CYS 22 H 0.04 0.30 -0.40 -0.55 8.50 7.89 2frqA1 CYS 22 HA 0.05 0.17 0.82 -0.75 4.58 4.87 2frqA1 CYS 22 HB2 0.01 0.22 -0.23 -0.04 2.97 2.94 2frqA1 CYS 22 HB3 0.17 0.11 0.12 -0.04 2.97 3.33 2frqA1 GLY 23 H 0.09 0.55 0.25 -0.55 8.43 8.77 2frqA1 GLY 23 HA2 0.14 0.05 0.47 -0.51 4.01 4.17 2frqA1 GLY 23 HA3 0.13 0.14 0.38 -0.51 4.01 4.15 2frqA1 ALA 24 H 0.16 0.65 0.01 -0.55 8.40 8.67 2frqA1 ALA 24 HA -0.21 0.23 0.74 -0.75 4.34 4.35 2frqA1 ALA 24 HB3 -0.12 0.01 -0.03 -0.04 1.41 1.23 2frqA1 CYS 25 H 0.15 0.23 -0.22 -0.55 8.50 8.11 2frqA1 CYS 25 HA 0.04 0.07 0.40 -0.75 4.58 4.33 2frqA1 CYS 25 HB2 -0.31 0.36 0.19 -0.04 2.97 3.16 2frqA1 CYS 25 HB3 0.20 0.05 0.15 -0.04 2.97 3.32 2frqA1 TRP 26 H 0.24 0.16 -0.29 -0.55 7.97 7.53 2frqA1 TRP 26 HA -0.16 0.07 0.33 -0.75 4.62 4.10 2frqA1 TRP 26 HB2 -0.18 -0.06 -0.48 -0.04 3.23 2.47 2frqA1 TRP 26 HB3 -0.18 0.15 -0.07 -0.04 3.23 3.09 2frqA1 TRP 26 HD1 -0.09 0.02 -0.01 -0.04 7.22 7.09 2frqA1 TRP 26 HE1 -0.08 0.46 0.01 -0.04 10.20 10.55 2frqA1 TRP 26 HE3 -0.19 0.03 -0.47 -0.04 7.59 6.92 2frqA1 TRP 26 HZ2 -0.10 -0.02 -0.05 -0.04 7.44 7.23 2frqA1 TRP 26 HZ3 -0.19 0.02 -0.08 -0.04 7.13 6.83 2frqA1 TRP 26 HH2 -0.17 0.33 -0.19 -0.04 7.19 7.12 2frqA1 ALA 27 H -1.57 0.20 -0.31 -0.55 8.40 6.17 2frqA1 ALA 27 HA -0.79 0.08 0.42 -0.75 4.34 3.30 2frqA1 ALA 27 HB3 -1.39 0.04 0.07 -0.04 1.41 0.08 2frqA1 PHE 28 H -0.41 0.49 -0.11 -0.55 8.34 7.76 2frqA1 PHE 28 HA -0.26 0.01 0.42 -0.75 4.62 4.03 2frqA1 PHE 28 HB2 -0.26 0.09 0.09 -0.04 3.15 3.03 2frqA1 PHE 28 HB3 -0.22 0.03 -0.06 -0.04 3.06 2.78 2frqA1 PHE 28 HD2 -0.27 0.04 -0.11 -0.04 7.28 6.90 2frqA1 PHE 28 HE2 -0.50 0.01 -0.03 -0.04 7.38 6.82 2frqA1 PHE 28 HZ -1.85 0.03 -0.09 -0.04 7.32 5.37 2frqA1 SER 29 H -0.11 0.55 -0.23 -0.55 8.46 8.13 2frqA1 SER 29 HA -0.05 0.04 0.25 -0.75 4.49 3.97 2frqA1 SER 29 HB2 -0.12 0.05 -0.25 -0.04 3.95 3.59 2frqA1 SER 29 HB3 -0.08 -0.00 0.07 -0.04 3.93 3.87 2frqA1 ALA 30 H -0.18 0.44 -0.25 -0.55 8.40 7.87 2frqA1 ALA 30 HA -0.06 0.04 0.37 -0.75 4.34 3.94 2frqA1 ALA 30 HB3 -0.38 0.01 0.08 -0.04 1.41 1.07 2frqA1 VAL 31 H -0.14 0.55 -0.12 -0.55 8.24 7.98 2frqA1 VAL 31 HA 0.01 0.04 0.35 -0.75 4.13 3.78 2frqA1 VAL 31 HB -0.05 -0.09 -0.05 -0.04 2.12 1.89 2frqA1 VAL 31 HG13 -0.18 0.02 -0.27 -0.04 0.97 0.50 2frqA1 VAL 31 HG23 -0.11 0.04 0.05 -0.04 0.95 0.89 2frqA1 GLY 32 H -0.01 0.54 -0.29 -0.55 8.43 8.12 2frqA1 GLY 32 HA2 0.02 -0.04 0.38 -0.51 4.01 3.85 2frqA1 GLY 32 HA3 0.01 0.09 0.28 -0.51 4.01 3.87 2frqA1 ALA 33 H 0.07 0.44 -0.19 -0.55 8.40 8.18 2frqA1 ALA 33 HA -0.02 0.08 0.43 -0.75 4.34 4.07 2frqA1 ALA 33 HB3 0.16 0.02 0.13 -0.04 1.41 1.67 2frqA1 LEU 34 H 0.11 0.42 -0.15 -0.55 8.37 8.20 2frqA1 LEU 34 HA -0.02 0.06 0.45 -0.75 4.35 4.09 2frqA1 LEU 34 HB2 0.12 0.01 0.05 -0.04 1.64 1.78 2frqA1 LEU 34 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 2frqA1 LEU 34 HG 0.02 -0.02 -0.12 -0.04 1.64 1.48 2frqA1 LEU 34 HD13 -0.03 0.04 -0.04 -0.04 0.93 0.85 2frqA1 LEU 34 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.69 2frqA1 GLU 35 H 0.02 0.60 -0.12 -0.55 8.60 8.55 2frqA1 GLU 35 HA 0.01 0.01 0.44 -0.75 4.29 4.00 2frqA1 GLU 35 HB2 0.02 0.16 0.20 -0.04 2.09 2.43 2frqA1 GLU 35 HB3 0.02 -0.07 0.00 -0.04 1.99 1.91 2frqA1 GLU 35 HG2 0.02 0.23 0.18 -0.04 2.34 2.73 2frqA1 GLU 35 HG3 0.02 0.18 0.11 -0.04 2.34 2.61 2frqA1 ALA 36 H -0.04 0.37 -0.22 -0.55 8.40 7.96 2frqA1 ALA 36 HA -0.02 0.08 0.58 -0.75 4.34 4.22 2frqA1 ALA 36 HB3 -0.23 0.05 0.21 -0.04 1.41 1.41 2frqA1 GLN 37 H -0.07 0.33 -0.08 -0.55 8.47 8.10 2frqA1 GLN 37 HA -0.06 0.08 0.50 -0.75 4.36 4.13 2frqA1 GLN 37 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 2frqA1 GLN 37 HB3 -0.03 -0.18 0.06 -0.04 2.02 1.83 2frqA1 GLN 37 HG2 -0.09 0.17 0.13 -0.04 2.40 2.57 2frqA1 GLN 37 HG3 -0.05 0.13 -0.02 -0.04 2.39 2.40 2frqA1 GLN 37 HE21 -0.24 0.46 0.07 -0.04 6.97 7.22 2frqA1 GLN 37 HE22 -0.22 -0.01 0.02 -0.04 7.69 7.44 2frqA1 LEU 38 H -0.01 0.56 -0.17 -0.55 8.37 8.20 2frqA1 LEU 38 HA 0.01 -0.03 0.49 -0.75 4.35 4.07 2frqA1 LEU 38 HB2 0.01 -0.03 0.13 -0.04 1.64 1.72 2frqA1 LEU 38 HB3 0.02 0.16 0.23 -0.04 1.64 2.00 2frqA1 LEU 38 HG 0.03 0.05 -0.08 -0.04 1.64 1.59 2frqA1 LEU 38 HD13 0.02 -0.03 0.14 -0.04 0.93 1.02 2frqA1 LEU 38 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 2frqA1 LYS 39 H 0.02 0.48 -0.09 -0.55 8.42 8.27 2frqA1 LYS 39 HA 0.04 0.05 0.40 -0.75 4.32 4.05 2frqA1 LYS 39 HB2 0.05 -0.04 0.07 -0.04 1.87 1.91 2frqA1 LYS 39 HB3 0.05 0.13 0.22 -0.04 1.79 2.15 2frqA1 LYS 39 HG2 0.09 0.10 -0.20 -0.04 1.46 1.41 2frqA1 LYS 39 HG3 0.08 -0.01 -0.36 -0.04 1.46 1.13 2frqA1 LYS 39 HD2 0.05 -0.23 -0.43 -0.04 1.69 1.03 2frqA1 LYS 39 HD3 0.05 -0.08 -0.37 -0.04 1.68 1.24 2frqA1 LYS 39 HE2 0.06 0.11 -0.04 -0.04 2.99 3.08 2frqA1 LYS 39 HE3 0.06 -0.04 -0.08 -0.04 2.99 2.88 2frqA1 LEU 40 H 0.02 0.52 -0.09 -0.55 8.37 8.28 2frqA1 LEU 40 HA 0.07 0.03 0.41 -0.75 4.35 4.11 2frqA1 LEU 40 HB2 0.01 0.06 0.19 -0.04 1.64 1.86 2frqA1 LEU 40 HB3 0.06 -0.05 0.07 -0.04 1.64 1.68 2frqA1 LEU 40 HG 0.04 0.16 0.11 -0.04 1.64 1.91 2frqA1 LEU 40 HD13 -0.04 -0.03 0.03 -0.04 0.93 0.85 2frqA1 LEU 40 HD23 0.27 -0.02 0.02 -0.04 0.89 1.11 2frqA1 LYS 41 H 0.02 0.34 -0.32 -0.55 8.42 7.91 2frqA1 LYS 41 HA 0.02 0.10 0.71 -0.75 4.32 4.40 2frqA1 THR 42 H 0.03 0.62 0.16 -0.55 8.28 8.54 2frqA1 THR 42 HA 0.02 0.22 1.06 -0.75 4.39 4.94 2frqA1 THR 42 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 2frqA1 THR 42 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 2frqA1 GLY 43 H 0.03 0.57 0.11 -0.55 8.43 8.60 2frqA1 GLY 43 HA2 0.04 0.11 0.36 -0.51 4.01 4.00 2frqA1 GLY 43 HA3 0.03 0.06 0.61 -0.51 4.01 4.19 2frqA1 LYS 44 H 0.03 0.09 -0.24 -0.55 8.42 7.75 2frqA1 LYS 44 HA 0.03 0.19 0.96 -0.75 4.32 4.74 2frqA1 LYS 44 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.77 2frqA1 LYS 44 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.68 2frqA1 LYS 44 HG2 0.03 0.05 -0.18 -0.04 1.46 1.31 2frqA1 LYS 44 HG3 0.03 0.08 -0.19 -0.04 1.46 1.33 2frqA1 LYS 44 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2frqA1 LYS 44 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2frqA1 LYS 44 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.85 2frqA1 LYS 44 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 2frqA1 LEU 45 H 0.03 0.19 0.12 -0.55 8.37 8.17 2frqA1 LEU 45 HA 0.04 0.17 0.75 -0.75 4.35 4.55 2frqA1 LEU 45 HB2 0.05 0.22 0.05 -0.04 1.64 1.92 2frqA1 LEU 45 HB3 0.04 -0.07 0.16 -0.04 1.64 1.73 2frqA1 LEU 45 HG 0.05 -0.15 -0.33 -0.04 1.64 1.17 2frqA1 LEU 45 HD13 0.05 0.02 -0.28 -0.04 0.93 0.69 2frqA1 LEU 45 HD23 0.06 0.05 -0.21 -0.04 0.89 0.74 2frqA1 VAL 46 H 0.03 0.32 0.07 -0.55 8.24 8.12 2frqA1 VAL 46 HA 0.03 0.13 0.92 -0.75 4.13 4.46 2frqA1 VAL 46 HB 0.03 0.05 -0.03 -0.04 2.12 2.13 2frqA1 VAL 46 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 2frqA1 VAL 46 HG23 0.03 0.02 -0.35 -0.04 0.95 0.61 2frqA1 SER 47 H 0.03 0.13 0.12 -0.55 8.46 8.20 2frqA1 SER 47 HA 0.03 0.09 0.53 -0.75 4.49 4.38 2frqA1 SER 47 HB2 0.04 -0.06 0.14 -0.04 3.95 4.03 2frqA1 SER 47 HB3 0.04 0.04 0.01 -0.04 3.93 3.97 2frqA1 LEU 48 H 0.01 0.16 0.18 -0.55 8.37 8.18 2frqA1 LEU 48 HA 0.02 0.10 0.81 -0.75 4.35 4.53 2frqA1 LEU 48 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.56 2frqA1 LEU 48 HB3 0.00 0.04 -0.03 -0.04 1.64 1.60 2frqA1 LEU 48 HG 0.02 0.15 -0.07 -0.04 1.64 1.70 2frqA1 LEU 48 HD13 0.02 0.02 -0.15 -0.04 0.93 0.79 2frqA1 LEU 48 HD23 0.04 0.02 -0.25 -0.04 0.89 0.66 2frqA1 SER 49 H -0.01 0.69 0.06 -0.55 8.46 8.66 2frqA1 SER 49 HA -0.08 0.03 0.45 -0.75 4.49 4.14 2frqA1 SER 49 HB2 0.01 0.24 -0.44 -0.04 3.95 3.71 2frqA1 SER 49 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.85 2frqA1 ALA 50 H -0.24 0.29 0.24 -0.55 8.40 8.13 2frqA1 ALA 50 HA -0.49 0.13 0.38 -0.75 4.34 3.61 2frqA1 ALA 50 HB3 -1.09 0.02 -0.01 -0.04 1.41 0.28 2frqA1 GLN 51 H -0.18 0.18 -0.17 -0.55 8.47 7.76 2frqA1 GLN 51 HA -0.11 0.01 0.37 -0.75 4.36 3.87 2frqA1 GLN 51 HB2 0.07 -0.10 -0.06 -0.04 2.15 2.03 2frqA1 GLN 51 HB3 -0.23 0.19 -0.16 -0.04 2.02 1.78 2frqA1 GLN 51 HG2 0.17 0.28 -0.04 -0.04 2.40 2.77 2frqA1 GLN 51 HG3 0.07 -0.03 -0.14 -0.04 2.39 2.25 2frqA1 GLN 51 HE21 -0.07 0.34 0.11 -0.04 6.97 7.31 2frqA1 GLN 51 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 2frqA1 ASN 52 H -0.55 0.15 -0.45 -0.55 8.53 7.13 2frqA1 ASN 52 HA -0.80 0.02 0.31 -0.75 4.76 3.55 2frqA1 ASN 52 HB2 -0.48 0.00 0.06 -0.04 2.88 2.42 2frqA1 ASN 52 HB3 -0.20 0.26 0.08 -0.04 2.79 2.89 2frqA1 ASN 52 HD21 0.30 0.07 -0.04 -0.04 7.03 7.32 2frqA1 ASN 52 HD22 -0.03 -0.07 0.06 -0.04 7.74 7.66 2frqA1 LEU 53 H -0.32 0.29 -0.34 -0.55 8.37 7.45 2frqA1 LEU 53 HA -0.34 0.04 0.45 -0.75 4.35 3.75 2frqA1 LEU 53 HB2 -0.54 0.09 0.14 -0.04 1.64 1.29 2frqA1 LEU 53 HB3 -0.32 -0.02 0.00 -0.04 1.64 1.26 2frqA1 LEU 53 HG -0.20 0.08 0.01 -0.04 1.64 1.49 2frqA1 LEU 53 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.60 2frqA1 LEU 53 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.79 2frqA1 VAL 54 H -0.33 0.45 -0.08 -0.55 8.24 7.74 2frqA1 VAL 54 HA 0.13 -0.01 0.31 -0.75 4.13 3.81 2frqA1 VAL 54 HB -0.11 0.08 0.13 -0.04 2.12 2.19 2frqA1 VAL 54 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.70 2frqA1 VAL 54 HG23 -0.25 0.02 -0.08 -0.04 0.95 0.61 2frqA1 ASP 55 H -0.10 0.62 -0.21 -0.55 8.40 8.16 2frqA1 ASP 55 HA 0.03 0.09 0.54 -0.75 4.63 4.54 2frqA1 ASP 55 HB2 0.11 -0.05 -0.03 -0.04 2.71 2.70 2frqA1 ASP 55 HB3 0.12 0.04 -0.39 -0.04 2.70 2.42 2frqA1 CYS 56 H -0.17 0.38 -0.16 -0.55 8.50 8.01 2frqA1 CYS 56 HA -0.04 0.18 1.09 -0.75 4.58 5.06 2frqA1 CYS 56 HB2 -0.45 0.10 0.05 -0.04 2.97 2.63 2frqA1 CYS 56 HB3 -0.02 -0.01 0.05 -0.04 2.97 2.95 2frqA1 SER 57 H -0.41 0.49 0.09 -0.55 8.46 8.09 2frqA1 SER 57 HA -0.52 0.08 0.67 -0.75 4.49 3.96 2frqA1 SER 57 HB2 -0.81 -0.03 0.13 -0.04 3.95 3.20 2frqA1 SER 57 HB3 -0.06 0.06 0.25 -0.04 3.93 4.14 2frqA1 THR 57 H 0.06 0.32 -0.28 -0.55 8.28 7.84 2frqA1 THR 57 HA 0.01 0.21 0.72 -0.75 4.39 4.57 2frqA1 THR 57 HB 0.02 -0.11 0.16 -0.04 4.32 4.35 2frqA1 THR 57 HG23 0.02 -0.00 -0.35 -0.04 1.22 0.85 2frqA1 GLU 57 H 0.02 0.18 0.12 -0.55 8.60 8.37 2frqA1 GLU 57 HA -0.02 0.17 0.37 -0.75 4.29 4.06 2frqA1 GLU 57 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 2frqA1 GLU 57 HB3 -0.02 0.04 0.01 -0.04 1.99 1.99 2frqA1 GLU 57 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2frqA1 GLU 57 HG3 -0.01 0.07 0.08 -0.04 2.34 2.43 2frqA1 LYS 57 H 0.02 0.10 -0.16 -0.55 8.42 7.82 2frqA1 LYS 57 HA -0.13 0.10 0.41 -0.75 4.32 3.94 2frqA1 TYR 58 H 0.09 0.40 -0.54 -0.55 8.29 7.68 2frqA1 TYR 58 HA -0.04 0.20 0.81 -0.75 4.56 4.78 2frqA1 TYR 58 HB2 -0.05 0.08 -0.17 -0.04 3.06 2.88 2frqA1 TYR 58 HB3 -0.03 -0.10 0.03 -0.04 2.98 2.84 2frqA1 TYR 58 HD2 0.02 -0.07 -0.04 -0.04 7.15 7.02 2frqA1 TYR 58 HE2 0.12 0.02 -0.14 -0.04 6.85 6.81 2frqA1 GLY 59 H -0.04 0.53 -0.21 -0.55 8.43 8.16 2frqA1 GLY 59 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 2frqA1 GLY 59 HA3 -0.01 0.00 0.37 -0.51 4.01 3.87 2frqA1 ASN 60 H -0.03 0.34 -0.42 -0.55 8.53 7.87 2frqA1 ASN 60 HA -0.39 0.12 0.81 -0.75 4.76 4.55 2frqA1 ASN 60 HB2 -0.19 0.24 0.09 -0.04 2.88 2.99 2frqA1 ASN 60 HB3 -0.80 -0.11 0.13 -0.04 2.79 1.97 2frqA1 ASN 60 HD21 -0.10 -0.12 -0.13 -0.04 7.03 6.64 2frqA1 ASN 60 HD22 -0.10 0.29 -0.05 -0.04 7.74 7.84 2frqA1 LYS 61 H -0.38 0.84 0.24 -0.55 8.42 8.57 2frqA1 LYS 61 HA -0.06 0.16 0.83 -0.75 4.32 4.49 2frqA1 LYS 61 HB2 -0.11 0.06 -0.15 -0.04 1.87 1.63 2frqA1 LYS 61 HB3 -0.05 -0.06 0.09 -0.04 1.79 1.73 2frqA1 LYS 61 HG2 -0.08 0.05 -0.39 -0.04 1.46 1.00 2frqA1 LYS 61 HG3 -0.16 0.05 -0.36 -0.04 1.46 0.95 2frqA1 LYS 61 HD2 -0.10 0.07 -0.07 -0.04 1.69 1.55 2frqA1 LYS 61 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.48 2frqA1 LYS 61 HE2 -0.05 -0.03 -0.11 -0.04 2.99 2.76 2frqA1 LYS 61 HE3 -0.07 0.07 -0.13 -0.04 2.99 2.82 2frqA1 GLY 62 H 0.04 0.18 -0.10 -0.55 8.43 8.00 2frqA1 GLY 62 HA2 0.37 0.11 0.32 -0.51 4.01 4.29 2frqA1 GLY 62 HA3 0.13 0.03 0.36 -0.51 4.01 4.02 2frqA1 CYS 63 H 0.09 0.17 0.15 -0.55 8.50 8.36 2frqA1 CYS 63 HA 0.16 0.01 0.23 -0.75 4.58 4.23 2frqA1 CYS 63 HB2 0.04 0.08 0.09 -0.04 2.97 3.15 2frqA1 CYS 63 HB3 0.05 -0.00 0.20 -0.04 2.97 3.18 2frqA1 ASN 64 H 0.07 0.51 -0.62 -0.55 8.53 7.94 2frqA1 ASN 64 HA 0.03 0.16 0.94 -0.75 4.76 5.13 2frqA1 ASN 64 HB2 -0.02 0.16 0.11 -0.04 2.88 3.10 2frqA1 ASN 64 HB3 -0.03 -0.02 0.20 -0.04 2.79 2.89 2frqA1 ASN 64 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2frqA1 ASN 64 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 2frqA1 GLY 65 H 0.16 0.38 -0.29 -0.55 8.43 8.14 2frqA1 GLY 65 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 2frqA1 GLY 65 HA3 -0.20 0.24 0.86 -0.51 4.01 4.39 2frqA1 GLY 66 H -0.80 0.25 0.21 -0.55 8.43 7.55 2frqA1 GLY 66 HA2 -1.05 0.21 0.44 -0.51 4.01 3.10 2frqA1 GLY 66 HA3 -2.54 0.03 0.34 -0.51 4.01 1.34 2frqA1 PHE 67 H -0.44 0.27 0.09 -0.55 8.34 7.71 2frqA1 PHE 67 HA -0.16 0.23 0.98 -0.75 4.62 4.92 2frqA1 PHE 67 HB2 -0.19 -0.08 0.03 -0.04 3.15 2.87 2frqA1 PHE 67 HB3 -0.16 -0.06 0.04 -0.04 3.06 2.83 2frqA1 PHE 67 HD2 -0.24 0.01 -0.06 -0.04 7.28 6.95 2frqA1 PHE 67 HE2 -0.20 0.17 -0.02 -0.04 7.38 7.29 2frqA1 PHE 67 HZ -0.15 0.03 -0.04 -0.04 7.32 7.12 2frqA1 MET 68 H 0.02 0.24 0.12 -0.55 8.47 8.30 2frqA1 MET 68 HA -0.20 0.15 0.46 -0.75 4.52 4.17 2frqA1 MET 68 HB2 -0.09 0.04 0.05 -0.04 2.15 2.11 2frqA1 MET 68 HB3 -0.46 0.06 -0.04 -0.04 2.03 1.55 2frqA1 MET 68 HG2 -0.07 0.05 -0.06 -0.04 2.63 2.51 2frqA1 MET 68 HG3 -0.09 0.20 0.08 -0.04 2.56 2.72 2frqA1 MET 68 HE3 0.00 0.04 -0.18 -0.04 2.10 1.92 2frqA1 THR 69 H -0.08 0.11 -0.09 -0.55 8.28 7.68 2frqA1 THR 69 HA -0.33 0.12 0.30 -0.75 4.39 3.72 2frqA1 THR 69 HB -0.22 0.08 -0.09 -0.04 4.32 4.05 2frqA1 THR 69 HG23 0.09 0.02 -0.07 -0.04 1.22 1.22 2frqA1 THR 70 H -0.08 0.07 -0.28 -0.55 8.28 7.44 2frqA1 THR 70 HA 0.01 0.10 0.41 -0.75 4.39 4.16 2frqA1 THR 70 HB 0.17 0.04 0.11 -0.04 4.32 4.60 2frqA1 THR 70 HG23 -0.22 0.00 -0.02 -0.04 1.22 0.95 2frqA1 ALA 74 H -0.12 0.23 -0.49 -0.55 8.40 7.48 2frqA1 ALA 74 HA -0.02 0.05 0.45 -0.75 4.34 4.07 2frqA1 ALA 74 HB3 -0.03 0.04 0.08 -0.04 1.41 1.45 2frqA1 PHE 75 H -0.40 0.52 -0.16 -0.55 8.34 7.74 2frqA1 PHE 75 HA -0.05 0.02 0.32 -0.75 4.62 4.16 2frqA1 PHE 75 HB2 -0.54 0.15 0.07 -0.04 3.15 2.78 2frqA1 PHE 75 HB3 -0.04 -0.02 -0.11 -0.04 3.06 2.84 2frqA1 PHE 75 HD2 -0.22 -0.04 -0.12 -0.04 7.28 6.86 2frqA1 PHE 75 HE2 -0.03 0.09 -0.13 -0.04 7.38 7.27 2frqA1 PHE 75 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 2frqA1 GLN 76 H -0.02 0.40 -0.25 -0.55 8.47 8.06 2frqA1 GLN 76 HA 0.20 0.04 0.32 -0.75 4.36 4.17 2frqA1 GLN 76 HB2 0.25 0.02 0.07 -0.04 2.15 2.45 2frqA1 GLN 76 HB3 0.26 0.10 0.06 -0.04 2.02 2.40 2frqA1 GLN 76 HG2 0.21 0.01 -0.02 -0.04 2.40 2.55 2frqA1 GLN 76 HG3 0.26 -0.01 -0.09 -0.04 2.39 2.51 2frqA1 GLN 76 HE21 0.08 0.05 -0.01 -0.04 6.97 7.05 2frqA1 GLN 76 HE22 0.11 -0.02 0.01 -0.04 7.69 7.76 2frqA1 TYR 77 H -0.06 0.45 -0.33 -0.55 8.29 7.80 2frqA1 TYR 77 HA -0.40 0.01 0.41 -0.75 4.56 3.82 2frqA1 TYR 77 HB2 -1.56 -0.04 0.10 -0.04 3.06 1.52 2frqA1 TYR 77 HB3 -0.44 0.16 0.20 -0.04 2.98 2.86 2frqA1 TYR 77 HD2 -0.27 0.02 -0.08 -0.04 7.15 6.78 2frqA1 TYR 77 HE2 -0.13 -0.02 -0.12 -0.04 6.85 6.54 2frqA1 ILE 78 H -0.02 0.46 -0.21 -0.55 8.25 7.93 2frqA1 ILE 78 HA -0.43 0.09 0.28 -0.75 4.18 3.36 2frqA1 ILE 78 HB 0.04 0.15 0.03 -0.04 1.89 2.07 2frqA1 ILE 78 HG12 0.05 -0.05 -0.11 -0.04 1.49 1.34 2frqA1 ILE 78 HG13 0.12 0.21 0.02 -0.04 1.21 1.51 2frqA1 ILE 78 HG23 -0.03 -0.02 -0.34 -0.04 0.93 0.50 2frqA1 ILE 78 HD13 0.11 -0.03 -0.17 -0.04 0.88 0.75 2frqA1 ILE 79 H -0.02 0.40 -0.31 -0.55 8.25 7.78 2frqA1 ILE 79 HA -0.03 0.16 0.47 -0.75 4.18 4.03 2frqA1 ILE 79 HB 0.06 0.06 0.14 -0.04 1.89 2.11 2frqA1 ILE 79 HG12 0.04 0.10 -0.45 -0.04 1.49 1.13 2frqA1 ILE 79 HG13 0.09 0.18 -0.10 -0.04 1.21 1.34 2frqA1 ILE 79 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 2frqA1 ILE 79 HD13 0.17 -0.04 -0.29 -0.04 0.88 0.68 2frqA1 ASP 80 H -0.03 0.72 0.04 -0.55 8.40 8.58 2frqA1 ASP 80 HA -0.01 0.01 0.41 -0.75 4.63 4.29 2frqA1 ASP 80 HB2 0.06 0.03 0.17 -0.04 2.71 2.93 2frqA1 ASP 80 HB3 0.07 -0.06 0.01 -0.04 2.70 2.68 2frqA1 ASN 81 H -0.38 0.74 -0.15 -0.55 8.53 8.19 2frqA1 ASN 81 HA -0.21 0.01 0.46 -0.75 4.76 4.27 2frqA1 ASN 81 HB2 -1.07 -0.04 0.06 -0.04 2.88 1.78 2frqA1 ASN 81 HB3 -0.83 0.10 0.06 -0.04 2.79 2.08 2frqA1 ASN 81 HD21 -2.69 -0.20 -0.14 -0.04 7.03 3.95 2frqA1 ASN 81 HD22 -0.98 0.55 -0.04 -0.04 7.74 7.23 2frqA1 LYS 82 H -0.15 0.36 -0.52 -0.55 8.42 7.55 2frqA1 LYS 82 HA -0.05 0.06 0.36 -0.75 4.32 3.94 2frqA1 LYS 82 HB2 -0.02 0.17 0.03 -0.04 1.87 2.00 2frqA1 LYS 82 HB3 -0.00 -0.11 0.25 -0.04 1.79 1.89 2frqA1 LYS 82 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 2frqA1 LYS 82 HG3 -0.03 0.14 -0.18 -0.04 1.46 1.35 2frqA1 LYS 82 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2frqA1 LYS 82 HD3 0.00 -0.06 0.03 -0.04 1.68 1.62 2frqA1 LYS 82 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2frqA1 LYS 82 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 2frqA1 GLY 83 H -0.20 0.36 -0.07 -0.55 8.43 7.98 2frqA1 GLY 83 HA2 0.01 0.17 0.47 -0.51 4.01 4.15 2frqA1 GLY 83 HA3 0.09 0.09 0.65 -0.51 4.01 4.33 2frqA1 ILE 84 H 0.11 0.48 0.31 -0.55 8.25 8.60 2frqA1 ILE 84 HA 0.15 0.08 0.64 -0.75 4.18 4.30 2frqA1 ILE 84 HB 0.03 0.05 -0.14 -0.04 1.89 1.79 2frqA1 ILE 84 HG12 0.05 0.11 -0.09 -0.04 1.49 1.52 2frqA1 ILE 84 HG13 0.07 -0.07 0.06 -0.04 1.21 1.23 2frqA1 ILE 84 HG23 0.05 0.03 -0.13 -0.04 0.93 0.84 2frqA1 ILE 84 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 2frqA1 ASP 85 H 0.32 0.08 0.08 -0.55 8.40 8.32 2frqA1 ASP 85 HA 0.18 0.23 0.56 -0.75 4.63 4.86 2frqA1 ASP 85 HB2 0.32 -0.08 0.02 -0.04 2.71 2.93 2frqA1 ASP 85 HB3 0.22 0.08 0.05 -0.04 2.70 3.00 2frqA1 SER 86 H 0.10 0.44 0.22 -0.55 8.46 8.68 2frqA1 SER 86 HA 0.05 0.14 0.60 -0.75 4.49 4.52 2frqA1 SER 86 HB2 0.03 0.00 0.13 -0.04 3.95 4.08 2frqA1 SER 86 HB3 0.05 0.18 0.11 -0.04 3.93 4.23 2frqA1 ASP 87 H 0.03 0.73 0.15 -0.55 8.40 8.77 2frqA1 ASP 87 HA 0.03 0.07 0.17 -0.75 4.63 4.15 2frqA1 ASP 87 HB2 0.02 0.08 -0.49 -0.04 2.71 2.28 2frqA1 ASP 87 HB3 0.04 0.04 -0.08 -0.04 2.70 2.66 2frqA1 ALA 88 H 0.02 0.11 -0.19 -0.55 8.40 7.79 2frqA1 ALA 88 HA 0.01 0.08 0.30 -0.75 4.34 3.97 2frqA1 ALA 88 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2frqA1 SER 89 H -0.05 0.03 -0.38 -0.55 8.46 7.52 2frqA1 SER 89 HA -0.31 0.14 0.55 -0.75 4.49 4.13 2frqA1 SER 89 HB2 -1.24 0.01 0.07 -0.04 3.95 2.76 2frqA1 SER 89 HB3 -0.33 -0.02 0.06 -0.04 3.93 3.60 2frqA1 TYR 90 H 0.08 0.26 -0.48 -0.55 8.29 7.60 2frqA1 TYR 90 HA -0.03 0.18 0.68 -0.75 4.56 4.64 2frqA1 TYR 90 HB2 0.02 -0.02 -0.21 -0.04 3.06 2.80 2frqA1 TYR 90 HB3 0.02 -0.12 0.07 -0.04 2.98 2.92 2frqA1 TYR 90 HD2 0.07 0.08 -0.19 -0.04 7.15 7.06 2frqA1 TYR 90 HE2 0.08 -0.02 -0.23 -0.04 6.85 6.64 2frqA1 PRO 91 HA 0.11 0.01 0.49 -0.51 4.44 4.54 2frqA1 PRO 91 HB2 0.08 0.03 -0.06 -0.04 2.28 2.28 2frqA1 PRO 91 HB3 0.06 0.08 0.05 -0.04 2.02 2.17 2frqA1 PRO 91 HG2 0.06 -0.03 -0.06 -0.04 2.03 1.95 2frqA1 PRO 91 HG3 0.02 0.06 -0.03 -0.04 2.03 2.04 2frqA1 PRO 91 HD2 0.03 0.13 -0.05 -0.04 3.68 3.74 2frqA1 PRO 91 HD3 0.01 0.28 -0.34 -0.04 3.65 3.57 2frqA1 TYR 92 H 0.22 0.13 0.15 -0.55 8.29 8.24 2frqA1 TYR 92 HA 0.01 -0.01 0.61 -0.75 4.56 4.41 2frqA1 TYR 92 HB2 0.06 -0.07 0.13 -0.04 3.06 3.14 2frqA1 TYR 92 HB3 0.11 0.08 0.15 -0.04 2.98 3.29 2frqA1 TYR 92 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 2frqA1 TYR 92 HE2 -0.02 0.10 -0.01 -0.04 6.85 6.88 2frqA1 LYS 93 H -0.36 0.07 0.19 -0.55 8.42 7.77 2frqA1 LYS 93 HA -0.13 0.27 0.86 -0.75 4.32 4.56 2frqA1 LYS 93 HB2 -0.11 -0.01 -0.01 -0.04 1.87 1.70 2frqA1 LYS 93 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 2frqA1 LYS 93 HG2 -0.00 0.09 -0.32 -0.04 1.46 1.19 2frqA1 LYS 93 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.32 2frqA1 LYS 93 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2frqA1 LYS 93 HD3 -0.01 0.10 -0.17 -0.04 1.68 1.56 2frqA1 LYS 93 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2frqA1 LYS 93 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 2frqA1 ALA 94 H -1.57 -0.04 0.02 -0.55 8.40 6.26 2frqA1 ALA 94 HA -0.54 -0.02 0.33 -0.75 4.34 3.36 2frqA1 ALA 94 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 2frqA1 MET 95 H -0.22 0.14 -0.12 -0.55 8.47 7.72 2frqA1 MET 95 HA -0.04 0.06 0.44 -0.75 4.52 4.22 2frqA1 MET 95 HB2 -0.03 0.01 0.04 -0.04 2.15 2.14 2frqA1 MET 95 HB3 -0.05 0.18 -0.06 -0.04 2.03 2.06 2frqA1 MET 95 HG2 -0.10 0.08 -0.41 -0.04 2.63 2.16 2frqA1 MET 95 HG3 -0.05 -0.04 -0.35 -0.04 2.56 2.08 2frqA1 MET 95 HE3 -0.03 0.02 -0.04 -0.04 2.10 2.01 2frqA1 ASP 96 H -0.00 0.16 0.11 -0.55 8.40 8.11 2frqA1 ASP 96 HA 0.01 0.04 0.52 -0.75 4.63 4.45 2frqA1 ASP 96 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 2frqA1 ASP 96 HB3 0.02 0.11 -0.02 -0.04 2.70 2.77 2frqA1 GLN 97 H 0.03 0.20 0.14 -0.55 8.47 8.29 2frqA1 GLN 97 HA 0.02 0.16 0.80 -0.75 4.36 4.59 2frqA1 GLN 97 HB2 0.08 -0.03 -0.07 -0.04 2.15 2.10 2frqA1 GLN 97 HB3 0.05 0.04 0.04 -0.04 2.02 2.11 2frqA1 GLN 97 HG2 0.01 0.05 -0.17 -0.04 2.40 2.24 2frqA1 GLN 97 HG3 0.00 -0.00 -0.61 -0.04 2.39 1.74 2frqA1 GLN 97 HE21 0.14 0.04 -0.08 -0.04 6.97 7.03 2frqA1 GLN 97 HE22 0.16 0.02 -0.10 -0.04 7.69 7.72 2frqA1 LYS 98 H 0.03 0.11 0.10 -0.55 8.42 8.10 2frqA1 LYS 98 HA 0.04 0.06 0.48 -0.75 4.32 4.15 2frqA1 CYS 99 H 0.07 0.11 0.18 -0.55 8.50 8.31 2frqA1 CYS 99 HA 0.18 -0.05 0.27 -0.75 4.58 4.22 2frqA1 CYS 99 HB2 0.09 0.25 0.08 -0.04 2.97 3.34 2frqA1 CYS 99 HB3 0.10 -0.02 0.16 -0.04 2.97 3.18 2frqA1 GLN 100 H 0.35 0.07 0.09 -0.55 8.47 8.43 2frqA1 GLN 100 HA 0.03 0.25 0.82 -0.75 4.36 4.70 2frqA1 GLN 100 HB2 -0.46 -0.04 0.03 -0.04 2.15 1.63 2frqA1 GLN 100 HB3 -0.26 -0.00 0.14 -0.04 2.02 1.85 2frqA1 GLN 100 HG2 -0.04 0.00 -0.09 -0.04 2.40 2.23 2frqA1 GLN 100 HG3 0.00 0.21 -0.46 -0.04 2.39 2.10 2frqA1 GLN 100 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.82 2frqA1 GLN 100 HE22 -0.06 0.00 -0.03 -0.04 7.69 7.56 2frqA1 TYR 101 H 0.37 0.04 -0.13 -0.55 8.29 8.02 2frqA1 TYR 101 HA 0.33 -0.01 0.35 -0.75 4.56 4.48 2frqA1 TYR 101 HB2 0.27 -0.03 0.04 -0.04 3.06 3.30 2frqA1 TYR 101 HB3 0.18 0.04 -0.00 -0.04 2.98 3.16 2frqA1 TYR 101 HD2 0.15 -0.08 -0.18 -0.04 7.15 7.00 2frqA1 TYR 101 HE2 0.06 -0.05 -0.33 -0.04 6.85 6.48 2frqA1 ASP 102 H -0.60 0.19 0.10 -0.55 8.40 7.55 2frqA1 ASP 102 HA -0.29 0.17 0.72 -0.75 4.63 4.48 2frqA1 ASP 102 HB2 -0.14 0.20 -0.15 -0.04 2.71 2.58 2frqA1 ASP 102 HB3 -0.26 -0.06 0.07 -0.04 2.70 2.41 2frqA1 SER 103 H -0.24 0.25 0.08 -0.55 8.46 8.00 2frqA1 SER 103 HA -0.16 0.10 0.36 -0.75 4.49 4.03 2frqA1 SER 103 HB2 0.04 0.09 0.09 -0.04 3.95 4.12 2frqA1 SER 103 HB3 0.10 0.08 0.08 -0.04 3.93 4.15 2frqA1 LYS 104 H -0.27 0.05 -0.36 -0.55 8.42 7.29 2frqA1 LYS 104 HA -0.12 0.15 0.44 -0.75 4.32 4.03 2frqA1 LYS 104 HB2 -0.24 0.04 0.11 -0.04 1.87 1.74 2frqA1 LYS 104 HB3 -0.23 -0.03 0.06 -0.04 1.79 1.56 2frqA1 LYS 104 HG2 -0.72 -0.09 -0.09 -0.04 1.46 0.53 2frqA1 LYS 104 HG3 -1.21 0.05 -0.26 -0.04 1.46 0.00 2frqA1 LYS 104 HD2 -0.30 0.02 -0.02 -0.04 1.69 1.35 2frqA1 LYS 104 HD3 -0.28 -0.02 -0.01 -0.04 1.68 1.33 2frqA1 LYS 104 HE2 -0.50 0.00 -0.04 -0.04 2.99 2.41 2frqA1 LYS 104 HE3 -0.58 0.02 -0.05 -0.04 2.99 2.34 2frqA1 TYR 105 H -0.16 0.37 -0.47 -0.55 8.29 7.49 2frqA1 TYR 105 HA -0.01 0.23 0.82 -0.75 4.56 4.84 2frqA1 TYR 105 HB2 -0.07 0.06 0.06 -0.04 3.06 3.07 2frqA1 TYR 105 HB3 0.01 -0.17 0.16 -0.04 2.98 2.94 2frqA1 TYR 105 HD2 -0.05 0.06 -0.03 -0.04 7.15 7.09 2frqA1 TYR 105 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.76 2frqA1 ARG 106 H 0.02 0.39 -0.28 -0.55 8.46 8.04 2frqA1 ARG 106 HA 0.16 -0.05 0.26 -0.75 4.34 3.95 2frqA1 ARG 106 HB2 0.11 -0.02 0.14 -0.04 1.90 2.09 2frqA1 ARG 106 HB3 0.06 0.07 0.11 -0.04 1.80 2.00 2frqA1 ARG 106 HG2 0.08 -0.06 -0.23 -0.04 1.67 1.43 2frqA1 ARG 106 HG3 0.15 -0.10 0.10 -0.04 1.67 1.78 2frqA1 ARG 106 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.17 2frqA1 ARG 106 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.16 2frqA1 ALA 107 H 0.11 0.51 0.44 -0.55 8.40 8.91 2frqA1 ALA 107 HA 0.06 0.23 0.91 -0.75 4.34 4.79 2frqA1 ALA 107 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.37 2frqA1 ALA 108 H 0.08 0.21 0.29 -0.55 8.40 8.43 2frqA1 ALA 108 HA 0.04 0.15 0.50 -0.75 4.34 4.27 2frqA1 ALA 108 HB3 0.03 0.04 -0.07 -0.04 1.41 1.37 2frqA1 THR 109 H 0.02 0.25 0.16 -0.55 8.28 8.16 2frqA1 THR 109 HA 0.00 0.14 0.69 -0.75 4.39 4.47 2frqA1 THR 109 HB -0.00 0.05 -0.00 -0.04 4.32 4.33 2frqA1 THR 109 HG23 0.02 0.02 -0.24 -0.04 1.22 0.98 2frqA1 CYS 110 H -0.01 0.35 0.04 -0.55 8.50 8.33 2frqA1 CYS 110 HA -0.01 0.22 0.79 -0.75 4.58 4.82 2frqA1 CYS 110 HB2 0.02 -0.02 -0.22 -0.04 2.97 2.71 2frqA1 CYS 110 HB3 0.02 -0.03 -0.12 -0.04 2.97 2.80 2frqA1 SER 111 H -0.02 0.60 0.35 -0.55 8.46 8.84 2frqA1 SER 111 HA -0.01 0.19 0.93 -0.75 4.49 4.85 2frqA1 SER 111 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 2frqA1 SER 111 HB3 -0.01 0.12 -0.01 -0.04 3.93 3.99 2frqA1 LYS 112 H -0.03 0.28 0.25 -0.55 8.42 8.37 2frqA1 LYS 112 HA -0.01 0.07 0.37 -0.75 4.32 3.99 2frqA1 LYS 112 HB2 -0.14 -0.01 0.14 -0.04 1.87 1.82 2frqA1 LYS 112 HB3 -0.06 0.25 -0.07 -0.04 1.79 1.87 2frqA1 LYS 112 HG2 -0.05 -0.12 -0.23 -0.04 1.46 1.01 2frqA1 LYS 112 HG3 -0.11 0.01 -0.39 -0.04 1.46 0.92 2frqA1 LYS 112 HD2 -0.06 0.04 -0.11 -0.04 1.69 1.52 2frqA1 LYS 112 HD3 -0.04 -0.02 -0.14 -0.04 1.68 1.44 2frqA1 LYS 112 HE2 -0.12 -0.00 -0.19 -0.04 2.99 2.64 2frqA1 LYS 112 HE3 -0.10 0.02 -0.07 -0.04 2.99 2.80 2frqA1 TYR 113 H -0.34 0.31 0.21 -0.55 8.29 7.91 2frqA1 TYR 113 HA -0.34 0.23 0.86 -0.75 4.56 4.56 2frqA1 TYR 113 HB2 -0.26 0.02 -0.08 -0.04 3.06 2.70 2frqA1 TYR 113 HB3 -0.24 -0.02 -0.19 -0.04 2.98 2.49 2frqA1 TYR 113 HD2 0.04 0.00 -0.31 -0.04 7.15 6.84 2frqA1 TYR 113 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.76 2frqA1 THR 114 H -0.38 0.62 0.32 -0.55 8.28 8.30 2frqA1 THR 114 HA -0.22 0.16 0.99 -0.75 4.39 4.56 2frqA1 THR 114 HB -1.04 0.01 0.07 -0.04 4.32 3.32 2frqA1 THR 114 HG23 -0.06 0.00 -0.20 -0.04 1.22 0.92 2frqA1 GLU 115 H -0.02 0.20 0.14 -0.55 8.60 8.37 2frqA1 GLU 115 HA 0.12 0.24 1.02 -0.75 4.29 4.92 2frqA1 GLU 115 HB2 0.09 -0.03 0.14 -0.04 2.09 2.24 2frqA1 GLU 115 HB3 0.15 0.11 0.03 -0.04 1.99 2.24 2frqA1 GLU 115 HG2 0.26 -0.01 -0.11 -0.04 2.34 2.44 2frqA1 GLU 115 HG3 0.27 -0.06 -0.13 -0.04 2.34 2.38 2frqA1 LEU 116 H 0.09 0.54 0.18 -0.55 8.37 8.63 2frqA1 LEU 116 HA 0.07 0.06 0.48 -0.75 4.35 4.20 2frqA1 LEU 116 HB2 0.04 0.01 0.04 -0.04 1.64 1.69 2frqA1 LEU 116 HB3 0.03 0.02 -0.00 -0.04 1.64 1.65 2frqA1 LEU 116 HG 0.13 0.01 -0.09 -0.04 1.64 1.64 2frqA1 LEU 116 HD13 0.24 -0.03 -0.27 -0.04 0.93 0.83 2frqA1 LEU 116 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.71 2frqA1 PRO 117 HA 0.06 0.03 0.50 -0.51 4.44 4.52 2frqA1 PRO 117 HB2 0.04 0.04 0.01 -0.04 2.28 2.32 2frqA1 PRO 117 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2frqA1 PRO 117 HG2 0.02 -0.07 0.11 -0.04 2.03 2.05 2frqA1 PRO 117 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2frqA1 PRO 117 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 2frqA1 PRO 117 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 2frqA1 TYR 118 H 0.13 0.06 0.21 -0.55 8.29 8.14 2frqA1 TYR 118 HA -0.16 0.30 0.52 -0.75 4.56 4.47 2frqA1 TYR 118 HB2 -0.11 0.04 0.22 -0.04 3.06 3.16 2frqA1 TYR 118 HB3 -0.07 -0.07 0.18 -0.04 2.98 2.98 2frqA1 TYR 118 HD2 -0.42 0.07 -0.04 -0.04 7.15 6.72 2frqA1 TYR 118 HE2 -0.33 -0.02 0.00 -0.04 6.85 6.46 2frqA1 GLY 119 H -0.74 0.48 0.24 -0.55 8.43 7.87 2frqA1 GLY 119 HA2 -0.45 -0.15 0.06 -0.51 4.01 2.97 2frqA1 GLY 119 HA3 -0.38 0.04 0.33 -0.51 4.01 3.48 2frqA1 ARG 120 H -0.11 0.51 -0.31 -0.55 8.46 7.99 2frqA1 ARG 120 HA -0.00 0.08 0.73 -0.75 4.34 4.39 2frqA1 ARG 120 HB2 -0.01 0.15 0.14 -0.04 1.90 2.15 2frqA1 ARG 120 HB3 0.01 -0.20 0.07 -0.04 1.80 1.65 2frqA1 ARG 120 HG2 0.00 0.22 -0.25 -0.04 1.67 1.60 2frqA1 ARG 120 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 2frqA1 ARG 120 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.13 2frqA1 ARG 120 HD3 0.03 0.06 -0.05 -0.04 3.22 3.22 2frqA1 GLU 121 H 0.05 0.28 0.19 -0.55 8.60 8.58 2frqA1 GLU 121 HA 0.14 0.13 0.41 -0.75 4.29 4.21 2frqA1 GLU 121 HB2 0.15 0.03 0.13 -0.04 2.09 2.37 2frqA1 GLU 121 HB3 0.45 0.04 0.07 -0.04 1.99 2.51 2frqA1 GLU 121 HG2 0.21 0.06 -0.03 -0.04 2.34 2.54 2frqA1 GLU 121 HG3 0.10 0.13 0.04 -0.04 2.34 2.58 2frqA1 ASP 122 H 0.06 0.11 -0.12 -0.55 8.40 7.90 2frqA1 ASP 122 HA 0.04 0.14 0.50 -0.75 4.63 4.57 2frqA1 ASP 122 HB2 0.02 0.10 0.01 -0.04 2.71 2.79 2frqA1 ASP 122 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 2frqA1 VAL 123 H 0.04 0.10 -0.26 -0.55 8.24 7.57 2frqA1 VAL 123 HA 0.05 0.11 0.42 -0.75 4.13 3.95 2frqA1 VAL 123 HB 0.02 0.15 0.10 -0.04 2.12 2.35 2frqA1 VAL 123 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 2frqA1 VAL 123 HG23 0.03 -0.01 0.02 -0.04 0.95 0.94 2frqA1 LEU 124 H 0.05 0.28 -0.23 -0.55 8.37 7.93 2frqA1 LEU 124 HA -0.01 0.08 0.40 -0.75 4.35 4.07 2frqA1 LEU 124 HB2 -0.16 0.06 0.06 -0.04 1.64 1.56 2frqA1 LEU 124 HB3 -0.06 0.02 0.12 -0.04 1.64 1.67 2frqA1 LEU 124 HG -0.69 0.00 -0.22 -0.04 1.64 0.69 2frqA1 LEU 124 HD13 -0.18 0.00 0.01 -0.04 0.93 0.72 2frqA1 LEU 124 HD23 -1.08 -0.02 -0.11 -0.04 0.89 -0.36 2frqA1 LYS 125 H 0.25 0.42 -0.24 -0.55 8.42 8.29 2frqA1 LYS 125 HA 0.33 0.01 0.35 -0.75 4.32 4.25 2frqA1 LYS 125 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2frqA1 LYS 125 HB3 -0.01 0.12 0.13 -0.04 1.79 2.00 2frqA1 LYS 125 HG2 -0.27 0.02 -0.22 -0.04 1.46 0.95 2frqA1 LYS 125 HG3 -1.29 -0.04 -0.03 -0.04 1.46 0.06 2frqA1 LYS 125 HD2 -0.39 -0.07 -0.04 -0.04 1.69 1.15 2frqA1 LYS 125 HD3 -0.17 -0.01 -0.04 -0.04 1.68 1.42 2frqA1 LYS 125 HE2 -0.14 0.06 -0.14 -0.04 2.99 2.74 2frqA1 LYS 125 HE3 -0.52 0.03 -0.08 -0.04 2.99 2.37 2frqA1 GLU 126 H 0.08 0.42 -0.21 -0.55 8.60 8.33 2frqA1 GLU 126 HA 0.09 0.06 0.42 -0.75 4.29 4.11 2frqA1 GLU 126 HB2 0.05 0.00 0.08 -0.04 2.09 2.18 2frqA1 GLU 126 HB3 0.05 0.08 0.10 -0.04 1.99 2.18 2frqA1 GLU 126 HG2 0.05 0.01 -0.23 -0.04 2.34 2.12 2frqA1 GLU 126 HG3 0.05 0.01 0.00 -0.04 2.34 2.37 2frqA1 ALA 127 H 0.07 0.41 -0.29 -0.55 8.40 8.04 2frqA1 ALA 127 HA -0.05 0.03 0.49 -0.75 4.34 4.05 2frqA1 ALA 127 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2frqA1 VAL 128 H 0.18 0.53 -0.10 -0.55 8.24 8.29 2frqA1 VAL 128 HA 0.18 0.31 0.37 -0.75 4.13 4.24 2frqA1 VAL 128 HB 0.58 0.06 0.04 -0.04 2.12 2.75 2frqA1 VAL 128 HG13 0.52 -0.03 -0.29 -0.04 0.97 1.13 2frqA1 VAL 128 HG23 0.23 0.04 0.00 -0.04 0.95 1.18 2frqA1 ALA 129 H 0.31 0.44 -0.28 -0.55 8.40 8.32 2frqA1 ALA 129 HA 0.22 -0.00 0.42 -0.75 4.34 4.23 2frqA1 ALA 129 HB3 0.24 -0.01 0.06 -0.04 1.41 1.66 2frqA1 ASN 130 H 0.15 0.45 -0.09 -0.55 8.53 8.49 2frqA1 ASN 130 HA 0.15 0.20 0.90 -0.75 4.76 5.26 2frqA1 ASN 130 HB2 0.05 0.06 0.07 -0.04 2.88 3.02 2frqA1 ASN 130 HB3 0.06 -0.05 0.04 -0.04 2.79 2.80 2frqA1 ASN 130 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.01 2frqA1 ASN 130 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 2frqA1 LYS 131 H 0.03 0.55 0.07 -0.55 8.42 8.50 2frqA1 LYS 131 HA -0.06 0.15 0.97 -0.75 4.32 4.62 2frqA1 LYS 131 HB2 -0.54 0.14 0.14 -0.04 1.87 1.57 2frqA1 LYS 131 HB3 -0.63 -0.04 -0.02 -0.04 1.79 1.06 2frqA1 LYS 131 HG2 -0.15 -0.05 -0.08 -0.04 1.46 1.14 2frqA1 LYS 131 HG3 -0.51 -0.08 -0.03 -0.04 1.46 0.79 2frqA1 LYS 131 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2frqA1 LYS 131 HD3 -0.03 0.15 -0.12 -0.04 1.68 1.63 2frqA1 LYS 131 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 2frqA1 LYS 131 HE3 0.11 -0.05 -0.07 -0.04 2.99 2.93 2frqA1 GLY 131 H -0.12 0.42 0.17 -0.55 8.43 8.35 2frqA1 GLY 131 HA2 -1.91 0.01 0.23 -0.51 4.01 1.84 2frqA1 GLY 131 HA3 -0.87 0.16 0.78 -0.51 4.01 3.57 2frqA1 PRO 131 HA -0.15 0.19 0.62 -0.51 4.44 4.58 2frqA1 PRO 131 HB2 -0.17 -0.01 0.05 -0.04 2.28 2.12 2frqA1 PRO 131 HB3 -0.07 -0.03 -0.02 -0.04 2.02 1.85 2frqA1 PRO 131 HG2 -0.23 0.08 0.09 -0.04 2.03 1.92 2frqA1 PRO 131 HG3 -0.37 -0.05 0.12 -0.04 2.03 1.69 2frqA1 PRO 131 HD2 -0.69 0.13 0.26 -0.04 3.68 3.34 2frqA1 PRO 131 HD3 -2.12 0.11 0.21 -0.04 3.65 1.81 2frqA1 VAL 131 H -0.02 0.37 0.36 -0.55 8.24 8.41 2frqA1 VAL 131 HA 0.05 0.23 1.04 -0.75 4.13 4.70 2frqA1 VAL 131 HB -0.03 -0.11 0.12 -0.04 2.12 2.06 2frqA1 VAL 131 HG13 0.07 0.02 -0.15 -0.04 0.97 0.87 2frqA1 VAL 131 HG23 -0.04 0.06 -0.20 -0.04 0.95 0.73 2frqA1 SER 131 H 0.14 0.57 0.42 -0.55 8.46 9.04 2frqA1 SER 131 HA 0.02 0.13 0.78 -0.75 4.49 4.67 2frqA1 SER 131 HB2 0.21 0.04 0.20 -0.04 3.95 4.36 2frqA1 SER 131 HB3 0.05 -0.09 0.03 -0.04 3.93 3.87 2frqA1 VAL 132 H -0.04 0.59 0.43 -0.55 8.24 8.68 2frqA1 VAL 132 HA 0.01 0.28 0.84 -0.75 4.13 4.51 2frqA1 VAL 132 HB -0.09 0.18 0.11 -0.04 2.12 2.28 2frqA1 VAL 132 HG13 -0.14 -0.01 -0.24 -0.04 0.97 0.55 2frqA1 VAL 132 HG23 -0.10 -0.04 -0.23 -0.04 0.95 0.54 2frqA1 GLY 133 H 0.03 0.22 0.15 -0.55 8.43 8.28 2frqA1 GLY 133 HA2 -0.05 0.25 0.94 -0.51 4.01 4.64 2frqA1 GLY 133 HA3 0.04 -0.03 0.25 -0.51 4.01 3.77 2frqA1 VAL 134 H -0.06 0.56 0.33 -0.55 8.24 8.52 2frqA1 VAL 134 HA -0.02 0.39 0.78 -0.75 4.13 4.52 2frqA1 VAL 134 HB -0.02 0.03 -0.01 -0.04 2.12 2.08 2frqA1 VAL 134 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 2frqA1 VAL 134 HG23 -0.14 0.00 -0.20 -0.04 0.95 0.58 2frqA1 ASP 135 H -0.02 0.64 0.23 -0.55 8.40 8.70 2frqA1 ASP 135 HA -0.05 0.04 0.76 -0.75 4.63 4.64 2frqA1 ASP 135 HB2 0.03 0.14 -0.14 -0.04 2.71 2.70 2frqA1 ASP 135 HB3 0.03 -0.04 0.30 -0.04 2.70 2.95 2frqA1 ALA 136 H -0.20 0.21 0.11 -0.55 8.40 7.97 2frqA1 ALA 136 HA -0.55 0.18 0.82 -0.75 4.34 4.05 2frqA1 ALA 136 HB3 -1.17 0.02 0.00 -0.04 1.41 0.23 2frqA1 ARG 137 H -0.18 0.10 -0.25 -0.55 8.46 7.58 2frqA1 ARG 137 HA 0.02 0.20 0.56 -0.75 4.34 4.36 2frqA1 ARG 137 HB2 -0.32 -0.00 0.07 -0.04 1.90 1.60 2frqA1 ARG 137 HB3 -0.17 0.05 0.19 -0.04 1.80 1.83 2frqA1 ARG 137 HG2 -0.04 0.06 -0.03 -0.04 1.67 1.61 2frqA1 ARG 137 HG3 -0.08 -0.12 -0.01 -0.04 1.67 1.42 2frqA1 ARG 137 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 2frqA1 ARG 137 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.17 2frqA1 HIS 138 H 0.15 0.18 -0.63 -0.55 8.41 7.57 2frqA1 HIS 138 HA 0.17 0.32 0.91 -0.75 4.63 5.27 2frqA1 HIS 138 HB2 0.26 -0.08 -0.03 -0.04 3.26 3.38 2frqA1 HIS 138 HB3 0.18 -0.01 0.00 -0.04 3.20 3.33 2frqA1 HIS 138 HD2 0.08 0.06 -0.17 -0.04 6.97 6.89 2frqA1 HIS 138 HE1 0.04 0.10 -0.08 -0.04 7.75 7.77 2frqA1 PRO 139 HA 0.37 0.09 0.41 -0.51 4.44 4.81 2frqA1 PRO 139 HB2 0.16 0.07 -0.01 -0.04 2.28 2.46 2frqA1 PRO 139 HB3 0.11 0.08 0.10 -0.04 2.02 2.27 2frqA1 PRO 139 HG2 0.19 -0.03 0.07 -0.04 2.03 2.22 2frqA1 PRO 139 HG3 0.13 0.11 0.07 -0.04 2.03 2.30 2frqA1 PRO 139 HD2 0.27 0.09 0.23 -0.04 3.68 4.23 2frqA1 PRO 139 HD3 0.16 0.22 0.16 -0.04 3.65 4.14 2frqA1 SER 140 H 0.34 0.10 -0.33 -0.55 8.46 8.02 2frqA1 SER 140 HA 0.29 0.11 0.30 -0.75 4.49 4.44 2frqA1 SER 140 HB2 0.40 0.06 -0.02 -0.04 3.95 4.35 2frqA1 SER 140 HB3 0.24 0.03 0.05 -0.04 3.93 4.20 2frqA1 PHE 141 H 0.54 0.37 -0.33 -0.55 8.34 8.36 2frqA1 PHE 141 HA -0.22 0.05 0.42 -0.75 4.62 4.11 2frqA1 PHE 141 HB2 0.07 -0.09 0.07 -0.04 3.15 3.16 2frqA1 PHE 141 HB3 -0.02 0.16 0.09 -0.04 3.06 3.25 2frqA1 PHE 141 HD2 -0.40 0.03 -0.16 -0.04 7.28 6.71 2frqA1 PHE 141 HE2 -0.99 -0.01 -0.12 -0.04 7.38 6.22 2frqA1 PHE 141 HZ -0.45 -0.02 -0.14 -0.04 7.32 6.67 2frqA1 PHE 142 H 0.65 0.21 -0.11 -0.55 8.34 8.54 2frqA1 PHE 142 HA 0.64 0.04 0.43 -0.75 4.62 4.98 2frqA1 PHE 142 HB2 0.20 0.09 0.13 -0.04 3.15 3.53 2frqA1 PHE 142 HB3 0.16 0.00 0.02 -0.04 3.06 3.20 2frqA1 PHE 142 HD2 0.03 0.02 -0.03 -0.04 7.28 7.26 2frqA1 PHE 142 HE2 -0.23 0.00 -0.04 -0.04 7.38 7.07 2frqA1 PHE 142 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 2frqA1 LEU 147 H 0.36 0.34 -0.26 -0.55 8.37 8.27 2frqA1 LEU 147 HA 0.17 0.14 0.60 -0.75 4.35 4.51 2frqA1 LEU 147 HB2 0.20 -0.03 0.00 -0.04 1.64 1.77 2frqA1 LEU 147 HB3 0.12 -0.04 0.09 -0.04 1.64 1.77 2frqA1 LEU 147 HG 0.22 0.06 -0.03 -0.04 1.64 1.85 2frqA1 LEU 147 HD13 0.12 -0.04 -0.10 -0.04 0.93 0.87 2frqA1 LEU 147 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 2frqA1 TYR 148 H 0.20 0.22 -0.52 -0.55 8.29 7.63 2frqA1 TYR 148 HA 0.01 -0.06 0.41 -0.75 4.56 4.16 2frqA1 TYR 148 HB2 -0.20 0.01 0.13 -0.04 3.06 2.96 2frqA1 TYR 148 HB3 -0.40 0.14 0.10 -0.04 2.98 2.78 2frqA1 TYR 148 HD2 -0.30 -0.00 -0.13 -0.04 7.15 6.68 2frqA1 TYR 148 HE2 -0.08 0.09 -0.17 -0.04 6.85 6.64 2frqA1 ARG 149 H -0.64 -0.01 0.23 -0.55 8.46 7.49 2frqA1 ARG 149 HA -0.42 0.23 1.01 -0.75 4.34 4.42 2frqA1 ARG 149 HB2 -0.22 -0.06 0.13 -0.04 1.90 1.71 2frqA1 ARG 149 HB3 -0.20 -0.02 -0.00 -0.04 1.80 1.54 2frqA1 ARG 149 HG2 -0.11 0.26 -0.25 -0.04 1.67 1.52 2frqA1 ARG 149 HG3 -0.08 -0.06 -0.00 -0.04 1.67 1.48 2frqA1 ARG 149 HD2 -0.14 0.10 0.10 -0.04 3.22 3.24 2frqA1 ARG 149 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 2frqA1 SER 150 H -0.67 0.17 0.22 -0.55 8.46 7.63 2frqA1 SER 150 HA -0.34 0.09 0.44 -0.75 4.49 3.92 2frqA1 SER 150 HB2 -0.11 -0.08 0.10 -0.04 3.95 3.82 2frqA1 SER 150 HB3 -0.18 0.22 -0.16 -0.04 3.93 3.78 2frqA1 GLY 151 H -0.03 0.11 0.12 -0.55 8.43 8.09 2frqA1 GLY 151 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2frqA1 GLY 151 HA3 0.03 0.15 0.59 -0.51 4.01 4.27 2frqA1 VAL 152 H 0.08 0.15 0.11 -0.55 8.24 8.03 2frqA1 VAL 152 HA 0.12 0.20 0.67 -0.75 4.13 4.36 2frqA1 VAL 152 HB 0.09 -0.02 0.08 -0.04 2.12 2.24 2frqA1 VAL 152 HG13 0.16 0.01 -0.35 -0.04 0.97 0.75 2frqA1 VAL 152 HG23 0.11 0.00 -0.14 -0.04 0.95 0.88 2frqA1 TYR 153 H 0.25 0.87 0.36 -0.55 8.29 9.22 2frqA1 TYR 153 HA 0.20 0.07 0.50 -0.75 4.56 4.58 2frqA1 TYR 153 HB2 -0.23 0.05 0.03 -0.04 3.06 2.87 2frqA1 TYR 153 HB3 -0.03 -0.04 0.15 -0.04 2.98 3.02 2frqA1 TYR 153 HD2 0.20 -0.00 -0.12 -0.04 7.15 7.19 2frqA1 TYR 153 HE2 0.22 0.00 -0.29 -0.04 6.85 6.73 2frqA1 TYR 154 H -0.16 0.31 0.18 -0.55 8.29 8.07 2frqA1 TYR 154 HA -0.22 0.06 0.72 -0.75 4.56 4.36 2frqA1 TYR 154 HB2 -0.17 0.06 -0.12 -0.04 3.06 2.78 2frqA1 TYR 154 HB3 -0.13 0.03 0.09 -0.04 2.98 2.94 2frqA1 TYR 154 HD2 -0.33 -0.01 -0.12 -0.04 7.15 6.64 2frqA1 TYR 154 HE2 -0.15 0.01 -0.06 -0.04 6.85 6.61 2frqA1 GLU 155 H -0.06 0.20 0.05 -0.55 8.60 8.24 2frqA1 GLU 155 HA -0.17 0.28 0.95 -0.75 4.29 4.59 2frqA1 GLU 155 HB2 -0.24 0.05 -0.10 -0.04 2.09 1.76 2frqA1 GLU 155 HB3 -0.20 0.00 0.11 -0.04 1.99 1.87 2frqA1 GLU 155 HG2 -0.16 0.01 -0.08 -0.04 2.34 2.07 2frqA1 GLU 155 HG3 -0.36 -0.18 -0.18 -0.04 2.34 1.58 2frqA1 PRO 155 HA -0.00 0.10 0.41 -0.51 4.44 4.44 2frqA1 PRO 155 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 2frqA1 PRO 155 HB3 0.09 0.07 0.10 -0.04 2.02 2.23 2frqA1 PRO 155 HG2 0.10 0.07 0.07 -0.04 2.03 2.23 2frqA1 PRO 155 HG3 0.30 0.06 0.04 -0.04 2.03 2.39 2frqA1 PRO 155 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 2frqA1 PRO 155 HD3 0.07 0.28 0.10 -0.04 3.65 4.06 2frqA1 SER 155 H -0.16 0.00 -0.35 -0.55 8.46 7.41 2frqA1 SER 155 HA -0.07 0.22 0.68 -0.75 4.49 4.57 2frqA1 SER 155 HB2 -0.29 -0.08 -0.01 -0.04 3.95 3.53 2frqA1 SER 155 HB3 -0.07 0.03 0.11 -0.04 3.93 3.95 2frqA1 CYS 155 H -0.28 0.48 -0.25 -0.55 8.50 7.90 2frqA1 CYS 155 HA -0.14 -0.01 0.44 -0.75 4.58 4.10 2frqA1 CYS 155 HB2 -0.51 0.27 0.23 -0.04 2.97 2.92 2frqA1 CYS 155 HB3 -0.43 -0.15 0.06 -0.04 2.97 2.41 2frqA1 THR 155 H 0.07 0.11 0.24 -0.55 8.28 8.14 2frqA1 THR 155 HA 0.01 0.29 0.87 -0.75 4.39 4.81 2frqA1 THR 155 HB 0.05 -0.05 0.17 -0.04 4.32 4.46 2frqA1 THR 155 HG23 0.09 0.06 -0.10 -0.04 1.22 1.24 2frqA1 GLN 155 H 0.05 0.23 0.11 -0.55 8.47 8.31 2frqA1 GLN 155 HA 0.03 0.13 0.65 -0.75 4.36 4.42 2frqA1 GLN 155 HB2 0.10 0.03 0.11 -0.04 2.15 2.34 2frqA1 GLN 155 HB3 0.14 0.01 0.20 -0.04 2.02 2.33 2frqA1 GLN 155 HG2 0.07 0.02 0.06 -0.04 2.40 2.50 2frqA1 GLN 155 HG3 0.01 -0.02 0.09 -0.04 2.39 2.42 2frqA1 GLN 155 HE21 0.04 0.03 -0.06 -0.04 6.97 6.94 2frqA1 GLN 155 HE22 0.03 0.32 0.01 -0.04 7.69 8.01 2frqA1 ASN 156 H 0.06 0.03 -0.38 -0.55 8.53 7.70 2frqA1 ASN 156 HA 0.11 0.16 0.67 -0.75 4.76 4.95 2frqA1 ASN 156 HB2 0.05 -0.05 0.14 -0.04 2.88 2.97 2frqA1 ASN 156 HB3 0.05 0.09 0.03 -0.04 2.79 2.91 2frqA1 ASN 156 HD21 0.05 0.05 0.00 -0.04 7.03 7.08 2frqA1 ASN 156 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 2frqA1 VAL 157 H 0.15 0.24 -0.05 -0.55 8.24 8.03 2frqA1 VAL 157 HA 0.02 0.03 0.11 -0.75 4.13 3.53 2frqA1 VAL 157 HB 0.04 -0.13 -0.37 -0.04 2.12 1.62 2frqA1 VAL 157 HG13 0.08 0.11 -0.24 -0.04 0.97 0.88 2frqA1 VAL 157 HG23 0.22 0.01 -0.12 -0.04 0.95 1.03 2frqA1 ASN 158 H -0.02 0.38 0.29 -0.55 8.53 8.63 2frqA1 ASN 158 HA -0.03 0.19 0.71 -0.75 4.76 4.88 2frqA1 ASN 158 HB2 -0.02 0.03 0.11 -0.04 2.88 2.97 2frqA1 ASN 158 HB3 -0.02 0.08 -0.23 -0.04 2.79 2.57 2frqA1 ASN 158 HD21 -0.03 0.00 -0.19 -0.04 7.03 6.77 2frqA1 ASN 158 HD22 -0.00 0.06 -0.06 -0.04 7.74 7.70 2frqA1 HIS 159 H -0.01 0.35 0.36 -0.55 8.41 8.56 2frqA1 HIS 159 HA -0.07 0.16 1.02 -0.75 4.63 4.98 2frqA1 HIS 159 HB2 -0.21 -0.01 -0.08 -0.04 3.26 2.93 2frqA1 HIS 159 HB3 -0.34 -0.01 0.09 -0.04 3.20 2.90 2frqA1 HIS 159 HD2 -0.58 -0.02 -0.18 -0.04 6.97 6.15 2frqA1 HIS 159 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.65 2frqA1 GLY 160 H -0.22 0.08 0.10 -0.55 8.43 7.85 2frqA1 GLY 160 HA2 -0.16 0.29 0.83 -0.51 4.01 4.47 2frqA1 GLY 160 HA3 -0.13 -0.07 0.22 -0.51 4.01 3.52 2frqA1 VAL 161 H -0.17 0.71 0.40 -0.55 8.24 8.63 2frqA1 VAL 161 HA -0.25 0.14 0.79 -0.75 4.13 4.06 2frqA1 VAL 161 HB -0.15 0.05 0.06 -0.04 2.12 2.04 2frqA1 VAL 161 HG13 -0.42 -0.04 -0.31 -0.04 0.97 0.15 2frqA1 VAL 161 HG23 -0.10 0.00 -0.23 -0.04 0.95 0.58 2frqA1 LEU 168 H -0.09 0.49 0.25 -0.55 8.37 8.47 2frqA1 LEU 168 HA -0.02 0.24 1.12 -0.75 4.35 4.93 2frqA1 LEU 168 HB2 -0.03 -0.01 -0.11 -0.04 1.64 1.45 2frqA1 LEU 168 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.69 2frqA1 LEU 168 HG 0.02 0.03 -0.44 -0.04 1.64 1.21 2frqA1 LEU 168 HD13 0.01 0.06 -0.32 -0.04 0.93 0.64 2frqA1 LEU 168 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.67 2frqA1 VAL 169 H -0.00 0.77 0.33 -0.55 8.24 8.79 2frqA1 VAL 169 HA 0.14 0.15 0.81 -0.75 4.13 4.47 2frqA1 VAL 169 HB -0.00 0.01 0.30 -0.04 2.12 2.38 2frqA1 VAL 169 HG13 0.28 -0.03 -0.01 -0.04 0.97 1.17 2frqA1 VAL 169 HG23 -0.16 -0.01 -0.04 -0.04 0.95 0.70 2frqA1 VAL 170 H 0.24 0.63 0.40 -0.55 8.24 8.96 2frqA1 VAL 170 HA 0.19 0.23 1.00 -0.75 4.13 4.80 2frqA1 VAL 170 HB 0.28 -0.11 0.14 -0.04 2.12 2.39 2frqA1 VAL 170 HG13 0.15 0.04 -0.16 -0.04 0.97 0.96 2frqA1 VAL 170 HG23 0.30 0.01 -0.13 -0.04 0.95 1.09 2frqA1 GLY 171 H 0.36 0.26 0.12 -0.55 8.43 8.62 2frqA1 GLY 171 HA2 0.23 0.08 0.20 -0.51 4.01 4.01 2frqA1 GLY 171 HA3 0.16 0.15 0.59 -0.51 4.01 4.40 2frqA1 TYR 172 H -0.22 0.63 0.45 -0.55 8.29 8.61 2frqA1 TYR 172 HA -0.00 0.01 0.64 -0.75 4.56 4.45 2frqA1 TYR 172 HB2 -0.52 0.11 0.27 -0.04 3.06 2.88 2frqA1 TYR 172 HB3 0.05 0.03 0.03 -0.04 2.98 3.05 2frqA1 TYR 172 HD2 0.03 0.04 -0.27 -0.04 7.15 6.92 2frqA1 TYR 172 HE2 0.02 0.14 -0.34 -0.04 6.85 6.64 2frqA1 GLY 173 H -0.62 0.55 0.35 -0.55 8.43 8.16 2frqA1 GLY 173 HA2 -0.19 0.24 0.47 -0.51 4.01 4.01 2frqA1 GLY 173 HA3 -0.40 0.02 0.50 -0.51 4.01 3.61 2frqA1 ASP 174 H -0.20 0.28 0.14 -0.55 8.40 8.07 2frqA1 ASP 174 HA -0.18 0.26 0.64 -0.75 4.63 4.60 2frqA1 ASP 174 HB2 -0.06 -0.01 -0.48 -0.04 2.71 2.12 2frqA1 ASP 174 HB3 -0.14 0.10 -0.32 -0.04 2.70 2.30 2frqA1 LEU 174 H 0.49 0.67 0.02 -0.55 8.37 9.01 2frqA1 LEU 174 HA 0.27 0.09 0.63 -0.75 4.35 4.59 2frqA1 LEU 174 HB2 0.36 0.01 -0.18 -0.04 1.64 1.79 2frqA1 LEU 174 HB3 0.29 -0.09 -0.03 -0.04 1.64 1.77 2frqA1 LEU 174 HG 0.23 -0.02 -0.32 -0.04 1.64 1.49 2frqA1 LEU 174 HD13 0.06 0.02 -0.14 -0.04 0.93 0.82 2frqA1 LEU 174 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 2frqA1 ASN 174 H 0.03 0.22 -0.02 -0.55 8.53 8.22 2frqA1 ASN 174 HA 0.01 0.05 0.29 -0.75 4.76 4.36 2frqA1 ASN 174 HB2 0.01 0.16 0.16 -0.04 2.88 3.17 2frqA1 ASN 174 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 2frqA1 ASN 174 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2frqA1 ASN 174 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2frqA1 GLY 174 H -0.00 0.07 -0.34 -0.55 8.43 7.62 2frqA1 GLY 174 HA2 -0.02 0.02 0.26 -0.51 4.01 3.75 2frqA1 GLY 174 HA3 -0.02 0.20 0.60 -0.51 4.01 4.29 2frqA1 LYS 174 H 0.05 0.75 0.38 -0.55 8.42 9.06 2frqA1 LYS 174 HA -0.58 0.13 0.78 -0.75 4.32 3.89 2frqA1 GLU 174 H -0.05 0.18 0.30 -0.55 8.60 8.48 2frqA1 GLU 174 HA -0.18 0.16 0.71 -0.75 4.29 4.22 2frqA1 GLU 174 HB2 -0.13 0.09 0.17 -0.04 2.09 2.18 2frqA1 GLU 174 HB3 -0.28 -0.01 0.08 -0.04 1.99 1.74 2frqA1 GLU 174 HG2 -0.16 0.01 0.02 -0.04 2.34 2.17 2frqA1 GLU 174 HG3 -0.10 0.14 0.14 -0.04 2.34 2.49 2frqA1 TYR 174 H -0.52 0.66 0.37 -0.55 8.29 8.25 2frqA1 TYR 174 HA -0.08 0.16 0.72 -0.75 4.56 4.60 2frqA1 TYR 174 HB2 0.09 -0.03 -0.19 -0.04 3.06 2.89 2frqA1 TYR 174 HB3 0.03 0.04 -0.49 -0.04 2.98 2.53 2frqA1 TYR 174 HD2 0.06 0.07 -0.62 -0.04 7.15 6.61 2frqA1 TYR 174 HE2 0.03 0.02 -0.49 -0.04 6.85 6.37 2frqA1 TRP 174 H 0.41 0.67 0.29 -0.55 7.97 8.79 2frqA1 TRP 174 HA 0.24 0.20 0.96 -0.75 4.62 5.25 2frqA1 TRP 174 HB2 0.16 -0.05 0.10 -0.04 3.23 3.40 2frqA1 TRP 174 HB3 0.16 0.05 -0.00 -0.04 3.23 3.39 2frqA1 TRP 174 HD1 0.12 0.18 -0.17 -0.04 7.22 7.30 2frqA1 TRP 174 HE1 0.04 -0.21 0.03 -0.04 10.20 10.02 2frqA1 TRP 174 HE3 0.20 0.18 0.09 -0.04 7.59 8.01 2frqA1 TRP 174 HZ2 -0.04 -0.14 0.03 -0.04 7.44 7.26 2frqA1 TRP 174 HZ3 0.08 0.07 -0.15 -0.04 7.13 7.09 2frqA1 TRP 174 HH2 -0.10 0.03 -0.06 -0.04 7.19 7.01 2frqA1 LEU 174 H 0.49 0.67 0.02 -0.55 8.37 9.01 2frqA1 LEU 174 HA 0.27 0.09 0.63 -0.75 4.35 4.59 2frqA1 LEU 174 HB2 0.36 0.01 -0.18 -0.04 1.64 1.79 2frqA1 LEU 174 HB3 0.29 -0.09 -0.03 -0.04 1.64 1.77 2frqA1 LEU 174 HG 0.23 -0.02 -0.32 -0.04 1.64 1.49 2frqA1 LEU 174 HD13 0.06 0.02 -0.14 -0.04 0.93 0.82 2frqA1 LEU 174 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 2frqA1 VAL 174 H 0.21 0.57 0.29 -0.55 8.24 8.76 2frqA1 VAL 174 HA 0.16 0.26 1.15 -0.75 4.13 4.94 2frqA1 VAL 174 HB 0.07 0.10 0.14 -0.04 2.12 2.39 2frqA1 VAL 174 HG13 -0.02 -0.02 -0.32 -0.04 0.97 0.56 2frqA1 VAL 174 HG23 0.16 -0.00 -0.24 -0.04 0.95 0.82 2frqA1 LYS 174 H 0.05 0.75 0.38 -0.55 8.42 9.06 2frqA1 LYS 174 HA -0.58 0.13 0.78 -0.75 4.32 3.89 2frqA1 LYS 174 HB2 0.09 -0.03 0.06 -0.04 1.87 1.95 2frqA1 LYS 174 HB3 -0.06 -0.05 0.19 -0.04 1.79 1.83 2frqA1 LYS 174 HG2 -0.30 0.19 -0.10 -0.04 1.46 1.21 2frqA1 LYS 174 HG3 -0.63 0.01 -0.01 -0.04 1.46 0.79 2frqA1 LYS 174 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.63 2frqA1 LYS 174 HD3 -0.05 -0.07 -0.06 -0.04 1.68 1.46 2frqA1 LYS 174 HE2 -0.10 -0.10 -0.07 -0.04 2.99 2.68 2frqA1 LYS 174 HE3 0.03 0.12 -0.19 -0.04 2.99 2.91 2frqA1 ASN 175 H -0.31 0.60 0.31 -0.55 8.53 8.58 2frqA1 ASN 175 HA -0.33 0.09 0.74 -0.75 4.76 4.50 2frqA1 ASN 175 HB2 -0.33 0.02 -0.06 -0.04 2.88 2.47 2frqA1 ASN 175 HB3 -0.36 0.12 0.03 -0.04 2.79 2.54 2frqA1 ASN 175 HD21 -3.16 0.01 -0.06 -0.04 7.03 3.78 2frqA1 ASN 175 HD22 -2.41 0.09 -0.10 -0.04 7.74 5.28 2frqA1 SER 176 H -0.46 0.14 0.09 -0.55 8.46 7.69 2frqA1 SER 176 HA -0.32 0.29 0.90 -0.75 4.49 4.60 2frqA1 SER 176 HB2 -0.91 -0.10 0.11 -0.04 3.95 3.01 2frqA1 SER 176 HB3 -0.37 0.08 -0.06 -0.04 3.93 3.53 2frqA1 TRP 177 H -0.09 0.24 -0.10 -0.55 7.97 7.48 2frqA1 TRP 177 HA -0.25 0.07 0.96 -0.75 4.62 4.64 2frqA1 TRP 177 HB2 -0.42 0.06 0.08 -0.04 3.23 2.91 2frqA1 TRP 177 HB3 -0.10 0.04 0.22 -0.04 3.23 3.35 2frqA1 TRP 177 HD1 -0.21 0.10 -0.34 -0.04 7.22 6.73 2frqA1 TRP 177 HE1 -0.08 -0.02 -0.04 -0.04 10.20 10.02 2frqA1 TRP 177 HE3 -0.68 0.05 -0.01 -0.04 7.59 6.91 2frqA1 TRP 177 HZ2 -0.74 -0.02 -0.04 -0.04 7.44 6.61 2frqA1 TRP 177 HZ3 -0.34 0.06 -0.11 -0.04 7.13 6.70 2frqA1 TRP 177 HH2 -1.22 0.03 -0.05 -0.04 7.19 5.92 2frqA1 GLY 188 H 0.04 0.50 -0.12 -0.55 8.43 8.30 2frqA1 GLY 188 HA2 0.03 0.06 0.05 -0.51 4.01 3.64 2frqA1 GLY 188 HA3 0.18 0.11 0.52 -0.51 4.01 4.31 2frqA1 HIS 189 H -0.49 0.16 0.03 -0.55 8.41 7.57 2frqA1 HIS 189 HA 0.10 0.20 0.19 -0.75 4.63 4.37 2frqA1 HIS 189 HB2 0.07 0.06 0.08 -0.04 3.26 3.43 2frqA1 HIS 189 HB3 0.06 0.02 0.04 -0.04 3.20 3.28 2frqA1 HIS 189 HD2 0.03 0.05 -0.32 -0.04 6.97 6.69 2frqA1 HIS 189 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 2frqA1 ASN 190 H 0.10 0.04 -0.41 -0.55 8.53 7.71 2frqA1 ASN 190 HA 0.16 0.20 0.74 -0.75 4.76 5.11 2frqA1 ASN 190 HB2 0.10 -0.00 0.00 -0.04 2.88 2.95 2frqA1 ASN 190 HB3 0.10 0.04 0.08 -0.04 2.79 2.98 2frqA1 ASN 190 HD21 0.12 0.01 -0.04 -0.04 7.03 7.09 2frqA1 ASN 190 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.65 2frqA1 PHE 191 H 0.31 0.19 -0.33 -0.55 8.34 7.96 2frqA1 PHE 191 HA 0.14 0.17 0.62 -0.75 4.62 4.80 2frqA1 PHE 191 HB2 0.30 0.04 0.02 -0.04 3.15 3.47 2frqA1 PHE 191 HB3 0.17 0.04 -0.06 -0.04 3.06 3.17 2frqA1 PHE 191 HD2 0.19 0.00 -0.23 -0.04 7.28 7.20 2frqA1 PHE 191 HE2 -0.16 0.09 -0.19 -0.04 7.38 7.08 2frqA1 PHE 191 HZ -1.04 -0.06 -0.11 -0.04 7.32 6.08 2frqA1 GLY 192 H -0.63 0.28 0.15 -0.55 8.43 7.69 2frqA1 GLY 192 HA2 -0.44 0.15 0.21 -0.51 4.01 3.41 2frqA1 GLY 192 HA3 -0.49 0.01 0.24 -0.51 4.01 3.26 2frqA1 GLU 193 H 0.11 0.56 0.19 -0.55 8.60 8.91 2frqA1 GLU 193 HA -0.01 0.16 0.71 -0.75 4.29 4.39 2frqA1 GLU 193 HB2 0.13 -0.06 0.11 -0.04 2.09 2.23 2frqA1 GLU 193 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 2frqA1 GLU 193 HG2 -0.07 0.14 0.12 -0.04 2.34 2.49 2frqA1 GLU 193 HG3 0.08 -0.01 -0.02 -0.04 2.34 2.36 2frqA1 GLU 194 H 0.05 0.47 -0.11 -0.55 8.60 8.46 2frqA1 GLU 194 HA 0.14 0.44 0.34 -0.75 4.29 4.45 2frqA1 GLU 194 HB2 0.11 0.04 -0.18 -0.04 2.09 2.02 2frqA1 GLU 194 HB3 0.13 -0.07 0.24 -0.04 1.99 2.25 2frqA1 GLU 194 HG2 0.05 0.06 0.09 -0.04 2.34 2.50 2frqA1 GLU 194 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 2frqA1 GLY 195 H 0.19 0.84 -0.28 -0.55 8.43 8.63 2frqA1 GLY 195 HA2 0.21 0.09 0.27 -0.51 4.01 4.07 2frqA1 GLY 195 HA3 0.07 0.06 0.69 -0.51 4.01 4.31 2frqA1 TYR 196 H 0.33 0.38 -0.46 -0.55 8.29 7.99 2frqA1 TYR 196 HA 0.10 0.18 1.06 -0.75 4.56 5.14 2frqA1 TYR 196 HB2 0.06 0.10 -0.01 -0.04 3.06 3.17 2frqA1 TYR 196 HB3 0.06 -0.07 -0.02 -0.04 2.98 2.91 2frqA1 TYR 196 HD2 0.07 0.10 -0.32 -0.04 7.15 6.97 2frqA1 TYR 196 HE2 0.07 -0.00 -0.07 -0.04 6.85 6.80 2frqA1 ILE 197 H 0.13 0.65 0.29 -0.55 8.25 8.78 2frqA1 ILE 197 HA -0.08 0.10 0.69 -0.75 4.18 4.14 2frqA1 ILE 197 HB -0.35 0.07 -0.17 -0.04 1.89 1.40 2frqA1 ILE 197 HG12 -0.48 -0.04 -0.50 -0.04 1.49 0.43 2frqA1 ILE 197 HG13 -1.96 0.02 -0.05 -0.04 1.21 -0.82 2frqA1 ILE 197 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.67 2frqA1 ILE 197 HD13 -1.20 -0.00 -0.11 -0.04 0.88 -0.47 2frqA1 ARG 198 H -0.03 0.26 0.10 -0.55 8.46 8.25 2frqA1 ARG 198 HA 0.07 0.31 0.96 -0.75 4.34 4.93 2frqA1 ARG 198 HB2 -0.12 0.20 0.09 -0.04 1.90 2.04 2frqA1 ARG 198 HB3 -0.45 -0.03 -0.12 -0.04 1.80 1.16 2frqA1 ARG 198 HG2 -0.29 0.00 -0.16 -0.04 1.67 1.18 2frqA1 ARG 198 HG3 -0.13 -0.04 -0.17 -0.04 1.67 1.30 2frqA1 ARG 198 HD2 -1.73 -0.02 -0.22 -0.04 3.22 1.21 2frqA1 ARG 198 HD3 -0.56 0.01 -0.17 -0.04 3.22 2.46 2frqA1 MET 199 H 0.27 0.57 0.30 -0.55 8.47 9.07 2frqA1 MET 199 HA 0.29 0.16 0.99 -0.75 4.52 5.21 2frqA1 MET 199 HB2 0.35 -0.02 0.05 -0.04 2.15 2.49 2frqA1 MET 199 HB3 0.38 0.04 -0.00 -0.04 2.03 2.41 2frqA1 MET 199 HG2 0.12 0.00 -0.20 -0.04 2.63 2.51 2frqA1 MET 199 HG3 0.08 0.04 -0.31 -0.04 2.56 2.33 2frqA1 MET 199 HE3 0.31 0.00 -0.09 -0.04 2.10 2.27 2frqA1 ALA 200 H 0.29 0.56 0.24 -0.55 8.40 8.95 2frqA1 ALA 200 HA 0.15 0.19 0.41 -0.75 4.34 4.34 2frqA1 ALA 200 HB3 0.09 -0.00 0.07 -0.04 1.41 1.53 2frqA1 ARG 201 H 0.00 0.64 0.10 -0.55 8.46 8.65 2frqA1 ARG 201 HA 0.14 0.05 0.84 -0.75 4.34 4.62 2frqA1 ARG 201 HB2 -1.03 0.00 -0.33 -0.04 1.90 0.50 2frqA1 ARG 201 HB3 -0.43 -0.02 -0.36 -0.04 1.80 0.95 2frqA1 ARG 201 HG2 -0.51 0.02 -0.24 -0.04 1.67 0.89 2frqA1 ARG 201 HG3 -0.73 -0.14 -0.01 -0.04 1.67 0.74 2frqA1 ARG 201 HD2 -1.67 0.00 -0.05 -0.04 3.22 1.46 2frqA1 ARG 201 HD3 -2.90 0.01 -0.14 -0.04 3.22 0.15 2frqA1 ASN 202 H 0.16 0.09 0.11 -0.55 8.53 8.35 2frqA1 ASN 202 HA 0.07 -0.08 0.35 -0.75 4.76 4.34 2frqA1 ASN 202 HB2 -0.07 0.27 0.03 -0.04 2.88 3.06 2frqA1 ASN 202 HB3 -0.02 0.02 0.24 -0.04 2.79 2.98 2frqA1 ASN 202 HD21 -0.19 0.05 -0.06 -0.04 7.03 6.78 2frqA1 ASN 202 HD22 -0.15 0.07 -0.06 -0.04 7.74 7.56 2frqA1 LYS 203 H 0.14 -0.00 -0.35 -0.55 8.42 7.66 2frqA1 LYS 203 HA 0.06 0.28 0.77 -0.75 4.32 4.68 2frqA1 LYS 203 HB2 0.14 -0.07 -0.12 -0.04 1.87 1.77 2frqA1 LYS 203 HB3 0.17 0.04 0.10 -0.04 1.79 2.05 2frqA1 LYS 203 HG2 0.02 0.16 -0.39 -0.04 1.46 1.21 2frqA1 LYS 203 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 2frqA1 LYS 203 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 2frqA1 LYS 203 HD3 -0.00 0.12 0.04 -0.04 1.68 1.79 2frqA1 LYS 203 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.92 2frqA1 LYS 203 HE3 -0.15 -0.03 -0.02 -0.04 2.99 2.75 2frqA1 GLY 203 H -0.02 0.50 -0.37 -0.55 8.43 7.99 2frqA1 GLY 203 HA2 -0.07 0.04 0.29 -0.51 4.01 3.77 2frqA1 GLY 203 HA3 -0.02 0.04 0.40 -0.51 4.01 3.92 2frqA1 ASN 203 H 0.12 -0.04 -0.07 -0.55 8.53 7.99 2frqA1 ASN 203 HA 0.09 -0.05 0.25 -0.75 4.76 4.29 2frqA1 ASN 203 HB2 -0.02 0.10 -0.05 -0.04 2.88 2.87 2frqA1 ASN 203 HB3 0.00 0.24 0.02 -0.04 2.79 3.01 2frqA1 ASN 203 HD21 -0.37 -0.00 -0.03 -0.04 7.03 6.59 2frqA1 ASN 203 HD22 -0.17 0.12 0.02 -0.04 7.74 7.68 2frqA1 HIS 203 H 0.26 -0.03 -0.30 -0.55 8.41 7.79 2frqA1 HIS 203 HA 0.03 0.14 0.28 -0.75 4.63 4.33 2frqA1 HIS 203 HB2 0.14 0.06 -0.01 -0.04 3.26 3.41 2frqA1 HIS 203 HB3 0.15 0.08 0.05 -0.04 3.20 3.44 2frqA1 HIS 203 HD2 0.07 0.03 -0.04 -0.04 6.97 6.98 2frqA1 HIS 203 HE1 -1.04 0.22 -0.14 -0.04 7.75 6.75 2frqA1 CYS 203 H -0.34 0.23 0.11 -0.55 8.50 7.95 2frqA1 CYS 203 HA -0.12 0.14 0.43 -0.75 4.58 4.27 2frqA1 CYS 203 HB2 0.04 0.18 0.05 -0.04 2.97 3.20 2frqA1 CYS 203 HB3 0.02 -0.12 0.30 -0.04 2.97 3.13 2frqA1 GLY 203 H -0.02 0.50 -0.37 -0.55 8.43 7.99 2frqA1 GLY 203 HA2 -0.07 0.04 0.29 -0.51 4.01 3.77 2frqA1 GLY 203 HA3 -0.02 0.04 0.40 -0.51 4.01 3.92 2frqA1 ILE 203 H -0.01 0.39 -0.41 -0.55 8.25 7.67 2frqA1 ILE 203 HA -0.09 0.24 0.28 -0.75 4.18 3.85 2frqA1 ILE 203 HB 0.03 0.10 0.01 -0.04 1.89 1.98 2frqA1 ILE 203 HG12 -0.54 -0.02 -0.15 -0.04 1.49 0.74 2frqA1 ILE 203 HG13 -0.16 0.01 -0.04 -0.04 1.21 0.97 2frqA1 ILE 203 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2frqA1 ILE 203 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.73 2frqA1 ALA 203 H -0.15 0.01 -0.40 -0.55 8.40 7.30 2frqA1 ALA 203 HA -0.25 0.27 0.71 -0.75 4.34 4.32 2frqA1 ALA 203 HB3 -0.17 0.00 -0.20 -0.04 1.41 1.00 2frqA1 SER 204 H -0.25 0.61 -0.32 -0.55 8.46 7.96 2frqA1 SER 204 HA -1.14 -0.13 0.54 -0.75 4.49 3.00 2frqA1 SER 204 HB2 -0.16 0.17 0.22 -0.04 3.95 4.13 2frqA1 SER 204 HB3 -0.59 0.01 0.07 -0.04 3.93 3.37 2frqA1 PHE 205 H -0.04 0.13 -0.11 -0.55 8.34 7.77 2frqA1 PHE 205 HA 0.05 0.32 0.88 -0.75 4.62 5.12 2frqA1 PHE 205 HB2 0.04 -0.10 0.14 -0.04 3.15 3.18 2frqA1 PHE 205 HB3 0.07 -0.01 0.08 -0.04 3.06 3.15 2frqA1 PHE 205 HD2 0.09 0.00 -0.02 -0.04 7.28 7.32 2frqA1 PHE 205 HE2 0.12 -0.00 0.01 -0.04 7.38 7.46 2frqA1 PHE 205 HZ 0.08 -0.01 -0.00 -0.04 7.32 7.35 2frqA1 PRO 206 HA 0.05 0.40 0.90 -0.51 4.44 5.28 2frqA1 PRO 206 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.20 2frqA1 PRO 206 HB3 -0.07 0.05 0.04 -0.04 2.02 2.00 2frqA1 PRO 206 HG2 -0.09 0.04 -0.05 -0.04 2.03 1.89 2frqA1 PRO 206 HG3 -0.14 -0.06 -0.10 -0.04 2.03 1.69 2frqA1 PRO 206 HD2 0.01 0.17 0.02 -0.04 3.68 3.84 2frqA1 PRO 206 HD3 -0.11 0.16 -0.72 -0.04 3.65 2.93 2frqA1 SER 207 H 0.13 0.65 0.41 -0.55 8.46 9.10 2frqA1 SER 207 HA 0.13 0.29 0.83 -0.75 4.49 4.99 2frqA1 SER 207 HB2 0.26 -0.00 -0.02 -0.04 3.95 4.14 2frqA1 SER 207 HB3 0.19 0.02 -0.16 -0.04 3.93 3.94 2frqA1 TYR 215 H -0.20 0.47 0.37 -0.55 8.29 8.39 2frqA1 TYR 215 HA -0.10 0.10 0.80 -0.75 4.56 4.61 2frqA1 TYR 215 HB2 -0.12 0.22 0.11 -0.04 3.06 3.22 2frqA1 TYR 215 HB3 -0.05 -0.02 -0.06 -0.04 2.98 2.81 2frqA1 TYR 215 HD2 -0.05 0.11 -0.20 -0.04 7.15 6.96 2frqA1 TYR 215 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 2frqA1 PRO 216 HA -0.38 0.15 0.94 -0.51 4.44 4.65 2frqA1 PRO 216 HB2 -0.35 0.07 0.06 -0.04 2.28 2.03 2frqA1 PRO 216 HB3 -1.51 -0.07 0.04 -0.04 2.02 0.44 2frqA1 PRO 216 HG2 -0.19 0.10 -0.15 -0.04 2.03 1.75 2frqA1 PRO 216 HG3 -0.31 -0.01 -0.09 -0.04 2.03 1.58 2frqA1 PRO 216 HD2 -0.10 0.25 0.19 -0.04 3.68 3.97 2frqA1 PRO 216 HD3 -0.52 0.05 0.13 -0.04 3.65 3.26 2frqA1 GLU 217 H -0.12 0.52 0.41 -0.55 8.60 8.86 2frqA1 GLU 217 HA -0.01 0.21 0.78 -0.75 4.29 4.51 2frqA1 GLU 217 HB2 -0.04 -0.04 -0.03 -0.04 2.09 1.94 2frqA1 GLU 217 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 2frqA1 GLU 217 HG2 0.13 0.16 -0.05 -0.04 2.34 2.54 2frqA1 GLU 217 HG3 0.01 -0.05 -0.56 -0.04 2.34 1.69 2frqA1 ILE 218 H -0.01 0.22 0.06 -0.55 8.25 7.98 2frqA1 ILE 218 HA -0.01 0.10 0.72 -0.75 4.18 4.24 2frqA1 ILE 218 HB -0.00 0.08 0.05 -0.04 1.89 1.98 2frqA1 ILE 218 HG12 -0.01 0.25 -0.04 -0.04 1.49 1.64 2frqA1 ILE 218 HG13 -0.02 -0.08 -0.20 -0.04 1.21 0.87 2frqA1 ILE 218 HG23 0.00 0.00 -0.03 -0.04 0.93 0.87 2frqA1 ILE 218 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73