============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 4 0.840 13.542 37.518 17.529 -99.200 -91.000 PHE 5 1.000 3.174 35.026 14.900 -99.200 -91.000 TYR 31 0.840 19.778 35.845 23.918 -99.200 -91.000 TYR 36 0.840 2.073 33.024 24.695 -99.200 -91.000 TYR 68 0.840 -0.150 22.220 27.300 -99.200 -91.000 TYR 74 0.840 -7.628 31.529 24.630 -99.200 -91.000 PHE 76 1.000 -10.151 26.457 21.180 -99.200 -91.000 HIS 83 0.900 -12.951 30.808 11.552 -99.200 -91.000 TRP 111 1.040 16.068 34.916 21.806 -99.200 -91.000 TRP6 111 1.020 14.988 33.260 20.486 -99.200 -91.000 TRP 120 1.040 0.146 37.623 7.851 -99.200 -91.000 TRP6 120 1.020 1.543 38.144 9.680 -99.200 -91.000 PHE 121 1.000 -3.952 38.019 5.764 -99.200 -91.000 PHE 128 1.000 -7.965 38.969 17.521 -99.200 -91.000 PHE 130 1.000 -2.146 33.534 16.205 -99.200 -91.000 TRP 133 1.040 -2.144 39.128 20.130 -99.200 -91.000 TRP6 133 1.020 -0.214 37.783 20.257 -99.200 -91.000 HIS 154 0.900 1.660 28.502 -1.072 -99.200 -91.000 HIS 164 0.900 1.954 45.092 0.553 -99.200 -91.000 TRP 172 1.040 14.831 33.424 3.822 -99.200 -91.000 TRP6 172 1.020 14.828 31.333 2.716 -99.200 -91.000 HIS 184 0.900 17.569 21.906 -1.391 -99.200 -91.000 TYR 187 0.840 11.625 25.606 -6.209 -99.200 -91.000 TRP 205 1.040 13.267 13.775 4.626 -99.200 -91.000 TRP6 205 1.020 14.176 11.582 4.376 -99.200 -91.000 TYR 218 0.840 21.359 21.043 10.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dagA1 SER 1 HA 0.03 -0.02 0.29 -0.75 4.49 4.03 1dagA1 SER 1 HB2 -0.06 -0.10 -0.15 -0.04 3.95 3.60 1dagA1 SER 1 HB3 -0.03 -0.04 -0.22 -0.04 3.93 3.61 1dagA1 LYS 2 H -0.05 0.48 0.25 -0.55 8.42 8.54 1dagA1 LYS 2 HA -0.26 0.08 0.74 -0.75 4.32 4.13 1dagA1 LYS 2 HB2 -0.14 0.08 0.26 -0.04 1.87 2.03 1dagA1 LYS 2 HB3 -0.45 -0.06 0.01 -0.04 1.79 1.25 1dagA1 LYS 2 HG2 -0.08 -0.01 0.11 -0.04 1.46 1.44 1dagA1 LYS 2 HG3 -0.01 0.03 0.06 -0.04 1.46 1.51 1dagA1 LYS 2 HD2 0.19 0.01 0.04 -0.04 1.69 1.90 1dagA1 LYS 2 HD3 0.27 -0.03 0.01 -0.04 1.68 1.88 1dagA1 LYS 2 HE2 0.16 -0.01 0.02 -0.04 2.99 3.12 1dagA1 LYS 2 HE3 0.15 -0.00 0.01 -0.04 2.99 3.11 1dagA1 ARG 3 H -0.67 0.28 0.21 -0.55 8.46 7.72 1dagA1 ARG 3 HA -0.42 0.29 0.95 -0.75 4.34 4.41 1dagA1 ARG 3 HB2 -0.28 0.01 0.04 -0.04 1.90 1.62 1dagA1 ARG 3 HB3 -0.19 -0.06 -0.09 -0.04 1.80 1.43 1dagA1 ARG 3 HG2 -0.10 -0.07 -0.12 -0.04 1.67 1.34 1dagA1 ARG 3 HG3 -0.16 0.08 -0.38 -0.04 1.67 1.16 1dagA1 ARG 3 HD2 -0.10 0.01 -0.10 -0.04 3.22 2.99 1dagA1 ARG 3 HD3 -0.16 0.11 -0.09 -0.04 3.22 3.04 1dagA1 TYR 4 H -0.25 0.49 0.34 -0.55 8.29 8.33 1dagA1 TYR 4 HA -0.07 0.31 0.93 -0.75 4.56 4.98 1dagA1 TYR 4 HB2 -0.31 -0.08 -0.03 -0.04 3.06 2.60 1dagA1 TYR 4 HB3 -0.09 -0.02 -0.11 -0.04 2.98 2.72 1dagA1 TYR 4 HD2 -0.69 0.00 -0.19 -0.04 7.15 6.23 1dagA1 TYR 4 HE2 -0.37 -0.01 -0.09 -0.04 6.85 6.33 1dagA1 PHE 5 H 0.24 0.80 0.34 -0.55 8.34 9.17 1dagA1 PHE 5 HA 0.10 0.25 0.97 -0.75 4.62 5.18 1dagA1 PHE 5 HB2 0.08 0.01 -0.06 -0.04 3.15 3.14 1dagA1 PHE 5 HB3 0.12 0.00 -0.02 -0.04 3.06 3.13 1dagA1 PHE 5 HD2 0.26 -0.01 -0.20 -0.04 7.28 7.29 1dagA1 PHE 5 HE2 0.02 -0.04 -0.21 -0.04 7.38 7.10 1dagA1 PHE 5 HZ -0.69 -0.11 -0.02 -0.04 7.32 6.46 1dagA1 VAL 6 H -0.63 0.68 0.42 -0.55 8.24 8.16 1dagA1 VAL 6 HA -0.08 0.24 1.06 -0.75 4.13 4.60 1dagA1 VAL 6 HB -0.20 -0.06 0.15 -0.04 2.12 1.97 1dagA1 VAL 6 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 1dagA1 VAL 6 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 1dagA1 THR 7 H -0.00 0.62 0.35 -0.55 8.28 8.70 1dagA1 THR 7 HA -0.08 0.15 0.80 -0.75 4.39 4.50 1dagA1 THR 7 HB 0.51 0.04 -0.14 -0.04 4.32 4.69 1dagA1 THR 7 HG23 0.14 0.02 -0.13 -0.04 1.22 1.21 1dagA1 GLY 8 H 0.06 0.22 0.20 -0.55 8.43 8.36 1dagA1 GLY 8 HA2 0.04 0.30 0.92 -0.51 4.01 4.76 1dagA1 GLY 8 HA3 0.03 -0.02 0.37 -0.51 4.01 3.88 1dagA1 THR 9 H 0.05 0.35 0.25 -0.55 8.28 8.38 1dagA1 THR 9 HA 0.02 0.13 0.60 -0.75 4.39 4.38 1dagA1 THR 9 HB 0.13 -0.04 0.04 -0.04 4.32 4.40 1dagA1 THR 9 HG23 0.03 0.06 -0.12 -0.04 1.22 1.14 1dagA1 ASP 10 H 0.03 0.24 -0.15 -0.55 8.40 7.97 1dagA1 ASP 10 HA -0.04 0.04 0.27 -0.75 4.63 4.14 1dagA1 ASP 10 HB2 -0.01 0.11 -0.21 -0.04 2.71 2.56 1dagA1 ASP 10 HB3 0.03 0.04 -0.14 -0.04 2.70 2.60 1dagA1 THR 11 H 0.01 0.14 0.08 -0.55 8.28 7.96 1dagA1 THR 11 HA 0.02 0.03 0.65 -0.75 4.39 4.34 1dagA1 THR 11 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 1dagA1 THR 11 HG23 0.02 0.03 0.00 -0.04 1.22 1.24 1dagA1 GLU 12 H 0.03 0.09 0.14 -0.55 8.60 8.30 1dagA1 GLU 12 HA 0.03 -0.07 0.37 -0.75 4.29 3.86 1dagA1 GLU 12 HB2 0.03 0.18 -0.04 -0.04 2.09 2.23 1dagA1 GLU 12 HB3 0.04 0.04 0.18 -0.04 1.99 2.21 1dagA1 GLU 12 HG2 0.03 -0.10 -0.14 -0.04 2.34 2.09 1dagA1 GLU 12 HG3 0.03 0.08 -0.03 -0.04 2.34 2.37 1dagA1 VAL 13 H 0.04 0.04 -0.15 -0.55 8.24 7.61 1dagA1 VAL 13 HA 0.05 0.32 0.90 -0.75 4.13 4.65 1dagA1 VAL 13 HB 0.07 -0.03 0.07 -0.04 2.12 2.18 1dagA1 VAL 13 HG13 0.06 0.04 -0.16 -0.04 0.97 0.87 1dagA1 VAL 13 HG23 0.05 0.01 -0.08 -0.04 0.95 0.88 1dagA1 GLY 14 H 0.03 -0.09 -0.00 -0.55 8.43 7.83 1dagA1 GLY 14 HA2 0.03 0.01 0.19 -0.51 4.01 3.73 1dagA1 GLY 14 HA3 0.04 0.28 0.42 -0.51 4.01 4.24 1dagA1 LYS 15 H 0.02 -0.03 0.03 -0.55 8.42 7.89 1dagA1 LYS 15 HA 0.02 0.15 0.24 -0.75 4.32 3.97 1dagA1 LYS 15 HB2 0.00 -0.01 0.00 -0.04 1.87 1.83 1dagA1 LYS 15 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.74 1dagA1 LYS 15 HG2 -0.06 0.05 -0.17 -0.04 1.46 1.24 1dagA1 LYS 15 HG3 -0.06 0.09 -0.22 -0.04 1.46 1.23 1dagA1 LYS 15 HD2 -0.11 0.15 -0.17 -0.04 1.69 1.52 1dagA1 LYS 15 HD3 -0.02 -0.09 -0.22 -0.04 1.68 1.31 1dagA1 LYS 15 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1dagA1 LYS 15 HE3 -0.06 0.15 -0.15 -0.04 2.99 2.89 1dagA1 THR 16 H 0.01 -0.03 -0.25 -0.55 8.28 7.46 1dagA1 THR 16 HA 0.01 0.17 0.32 -0.75 4.39 4.14 1dagA1 THR 16 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 1dagA1 THR 16 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1dagA1 VAL 17 H 0.02 0.01 -0.29 -0.55 8.24 7.43 1dagA1 VAL 17 HA 0.02 0.10 0.31 -0.75 4.13 3.80 1dagA1 VAL 17 HB 0.02 0.08 0.07 -0.04 2.12 2.25 1dagA1 VAL 17 HG13 0.01 0.06 -0.21 -0.04 0.97 0.79 1dagA1 VAL 17 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.77 1dagA1 ALA 18 H 0.03 0.48 -0.16 -0.55 8.40 8.20 1dagA1 ALA 18 HA 0.03 0.05 0.31 -0.75 4.34 3.98 1dagA1 ALA 18 HB3 0.03 0.01 -0.07 -0.04 1.41 1.35 1dagA1 SER 19 H 0.03 0.49 -0.24 -0.55 8.46 8.18 1dagA1 SER 19 HA 0.07 0.02 0.35 -0.75 4.49 4.18 1dagA1 SER 19 HB2 0.03 0.04 0.12 -0.04 3.95 4.09 1dagA1 SER 19 HB3 0.05 -0.00 -0.07 -0.04 3.93 3.87 1dagA1 CYS 20 H 0.04 0.51 -0.17 -0.55 8.50 8.33 1dagA1 CYS 20 HA 0.04 0.06 0.42 -0.75 4.58 4.35 1dagA1 CYS 20 HB2 0.03 0.06 0.20 -0.04 2.97 3.22 1dagA1 CYS 20 HB3 0.02 0.08 0.07 -0.04 2.97 3.10 1dagA1 ALA 21 H 0.03 0.52 -0.16 -0.55 8.40 8.25 1dagA1 ALA 21 HA 0.02 -0.13 0.20 -0.75 4.34 3.67 1dagA1 ALA 21 HB3 0.05 0.06 -0.05 -0.04 1.41 1.42 1dagA1 LEU 22 H 0.05 0.56 -0.24 -0.55 8.37 8.19 1dagA1 LEU 22 HA -0.01 -0.01 0.19 -0.75 4.35 3.76 1dagA1 LEU 22 HB2 0.13 0.10 0.09 -0.04 1.64 1.92 1dagA1 LEU 22 HB3 0.30 -0.01 -0.11 -0.04 1.64 1.78 1dagA1 LEU 22 HG 0.04 0.01 -0.10 -0.04 1.64 1.55 1dagA1 LEU 22 HD13 0.07 -0.03 -0.24 -0.04 0.93 0.69 1dagA1 LEU 22 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.74 1dagA1 LEU 23 H 0.05 0.50 -0.28 -0.55 8.37 8.09 1dagA1 LEU 23 HA -0.07 -0.01 0.38 -0.75 4.35 3.90 1dagA1 LEU 23 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 1dagA1 LEU 23 HB3 0.05 0.17 -0.08 -0.04 1.64 1.74 1dagA1 LEU 23 HG 0.23 -0.01 -0.05 -0.04 1.64 1.76 1dagA1 LEU 23 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.80 1dagA1 LEU 23 HD23 0.27 -0.01 -0.19 -0.04 0.89 0.92 1dagA1 GLN 24 H -0.03 0.58 -0.11 -0.55 8.47 8.36 1dagA1 GLN 24 HA -0.05 0.10 0.42 -0.75 4.36 4.07 1dagA1 GLN 24 HB2 -0.04 0.04 0.25 -0.04 2.15 2.36 1dagA1 GLN 24 HB3 -0.05 -0.14 0.10 -0.04 2.02 1.89 1dagA1 GLN 24 HG2 -0.02 0.03 0.08 -0.04 2.40 2.45 1dagA1 GLN 24 HG3 -0.01 0.27 0.12 -0.04 2.39 2.72 1dagA1 GLN 24 HE21 0.00 0.33 0.01 -0.04 6.97 7.27 1dagA1 GLN 24 HE22 0.00 0.08 -0.03 -0.04 7.69 7.70 1dagA1 ALA 25 H -0.11 0.58 -0.07 -0.55 8.40 8.25 1dagA1 ALA 25 HA -0.11 -0.01 0.42 -0.75 4.34 3.89 1dagA1 ALA 25 HB3 -0.12 0.04 0.09 -0.04 1.41 1.39 1dagA1 ALA 26 H -0.41 0.51 -0.21 -0.55 8.40 7.75 1dagA1 ALA 26 HA -0.40 0.00 0.36 -0.75 4.34 3.54 1dagA1 ALA 26 HB3 -1.55 0.02 0.06 -0.04 1.41 -0.10 1dagA1 LYS 27 H -0.18 0.52 -0.17 -0.55 8.42 8.03 1dagA1 LYS 27 HA -0.04 0.16 0.40 -0.75 4.32 4.09 1dagA1 LYS 27 HB2 -0.05 0.08 0.14 -0.04 1.87 1.99 1dagA1 LYS 27 HB3 -0.06 0.08 0.18 -0.04 1.79 1.94 1dagA1 LYS 27 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.24 1dagA1 LYS 27 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1dagA1 LYS 27 HD2 -0.01 0.09 -0.05 -0.04 1.69 1.68 1dagA1 LYS 27 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.55 1dagA1 LYS 27 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1dagA1 LYS 27 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1dagA1 ALA 28 H -0.10 0.45 -0.14 -0.55 8.40 8.07 1dagA1 ALA 28 HA -0.06 -0.01 0.35 -0.75 4.34 3.86 1dagA1 ALA 28 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1dagA1 ALA 29 H -0.09 0.36 -0.40 -0.55 8.40 7.72 1dagA1 ALA 29 HA -0.09 0.01 0.47 -0.75 4.34 3.98 1dagA1 ALA 29 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 1dagA1 GLY 30 H -0.08 0.52 -0.41 -0.55 8.43 7.91 1dagA1 GLY 30 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 1dagA1 GLY 30 HA3 -0.15 0.05 0.68 -0.51 4.01 4.08 1dagA1 TYR 31 H -0.02 0.37 -0.04 -0.55 8.29 8.06 1dagA1 TYR 31 HA 0.02 0.07 0.68 -0.75 4.56 4.58 1dagA1 TYR 31 HB2 -0.22 0.05 -0.08 -0.04 3.06 2.77 1dagA1 TYR 31 HB3 0.10 -0.03 -0.15 -0.04 2.98 2.86 1dagA1 TYR 31 HD2 -0.09 0.02 -0.01 -0.04 7.15 7.03 1dagA1 TYR 31 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.85 1dagA1 ARG 32 H 0.21 0.13 0.13 -0.55 8.46 8.38 1dagA1 ARG 32 HA 0.09 0.11 0.72 -0.75 4.34 4.50 1dagA1 ARG 32 HB2 0.12 -0.15 0.30 -0.04 1.90 2.14 1dagA1 ARG 32 HB3 0.09 0.12 0.17 -0.04 1.80 2.14 1dagA1 ARG 32 HG2 0.05 0.01 0.07 -0.04 1.67 1.75 1dagA1 ARG 32 HG3 0.06 0.04 0.01 -0.04 1.67 1.75 1dagA1 ARG 32 HD2 0.04 -0.03 0.04 -0.04 3.22 3.22 1dagA1 ARG 32 HD3 0.07 -0.03 0.06 -0.04 3.22 3.28 1dagA1 THR 33 H 0.10 0.13 0.11 -0.55 8.28 8.07 1dagA1 THR 33 HA 0.25 0.46 1.02 -0.75 4.39 5.36 1dagA1 THR 33 HB 0.22 0.04 0.01 -0.04 4.32 4.54 1dagA1 THR 33 HG23 0.03 0.06 -0.24 -0.04 1.22 1.02 1dagA1 ALA 34 H 0.23 0.59 0.35 -0.55 8.40 9.02 1dagA1 ALA 34 HA 0.10 0.08 0.75 -0.75 4.34 4.52 1dagA1 ALA 34 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 1dagA1 GLY 35 H 0.11 0.20 0.12 -0.55 8.43 8.32 1dagA1 GLY 35 HA2 0.15 0.19 0.87 -0.51 4.01 4.71 1dagA1 GLY 35 HA3 0.11 -0.02 0.27 -0.51 4.01 3.86 1dagA1 TYR 36 H 0.18 0.42 0.25 -0.55 8.29 8.59 1dagA1 TYR 36 HA 0.02 0.23 0.86 -0.75 4.56 4.91 1dagA1 TYR 36 HB2 0.07 0.03 -0.26 -0.04 3.06 2.86 1dagA1 TYR 36 HB3 0.11 -0.06 0.13 -0.04 2.98 3.11 1dagA1 TYR 36 HD2 0.12 0.04 0.04 -0.04 7.15 7.32 1dagA1 TYR 36 HE2 0.11 0.05 -0.05 -0.04 6.85 6.91 1dagA1 LYS 37 H -0.12 0.64 0.10 -0.55 8.42 8.48 1dagA1 LYS 37 HA -0.12 0.29 0.89 -0.75 4.32 4.63 1dagA1 LYS 37 HB2 -0.04 -0.08 -0.07 -0.04 1.87 1.64 1dagA1 LYS 37 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.68 1dagA1 LYS 37 HG2 -0.02 0.10 -0.18 -0.04 1.46 1.32 1dagA1 LYS 37 HG3 -0.04 0.21 0.05 -0.04 1.46 1.64 1dagA1 LYS 37 HD2 -0.00 -0.08 -0.11 -0.04 1.69 1.46 1dagA1 LYS 37 HD3 0.01 -0.16 -0.09 -0.04 1.68 1.40 1dagA1 LYS 37 HE2 0.03 -0.19 0.05 -0.04 2.99 2.85 1dagA1 LYS 37 HE3 0.04 0.27 0.12 -0.04 2.99 3.38 1dagA1 PRO 38 HA -0.47 0.12 0.37 -0.51 4.44 3.95 1dagA1 PRO 38 HB2 -0.33 -0.07 0.01 -0.04 2.28 1.85 1dagA1 PRO 38 HB3 -0.55 0.08 0.10 -0.04 2.02 1.61 1dagA1 PRO 38 HG2 0.16 -0.07 0.08 -0.04 2.03 2.16 1dagA1 PRO 38 HG3 -0.26 0.05 0.01 -0.04 2.03 1.78 1dagA1 PRO 38 HD2 -0.07 0.36 0.19 -0.04 3.68 4.12 1dagA1 PRO 38 HD3 -0.73 0.13 -0.13 -0.04 3.65 2.89 1dagA1 VAL 39 H 0.06 0.20 -0.14 -0.55 8.24 7.81 1dagA1 VAL 39 HA 0.12 0.23 0.86 -0.75 4.13 4.58 1dagA1 VAL 39 HB 0.16 -0.06 0.02 -0.04 2.12 2.21 1dagA1 VAL 39 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1dagA1 VAL 39 HG23 -0.25 -0.01 -0.17 -0.04 0.95 0.48 1dagA1 ALA 40 H 0.15 0.58 0.22 -0.55 8.40 8.80 1dagA1 ALA 40 HA 0.11 0.05 0.70 -0.75 4.34 4.45 1dagA1 ALA 40 HB3 0.07 0.02 -0.05 -0.04 1.41 1.41 1dagA1 SER 41 H 0.11 0.22 0.17 -0.55 8.46 8.41 1dagA1 SER 41 HA 0.22 0.11 0.64 -0.75 4.49 4.71 1dagA1 SER 41 HB2 0.08 0.19 0.13 -0.04 3.95 4.31 1dagA1 SER 41 HB3 0.13 -0.06 -0.09 -0.04 3.93 3.87 1dagA1 GLY 42 H 0.10 0.28 -0.47 -0.55 8.43 7.79 1dagA1 GLY 42 HA2 0.05 0.19 0.27 -0.51 4.01 4.01 1dagA1 GLY 42 HA3 0.05 0.01 0.66 -0.51 4.01 4.23 1dagA1 SER 43 H 0.05 0.46 0.32 -0.55 8.46 8.75 1dagA1 SER 43 HA 0.04 0.09 0.88 -0.75 4.49 4.74 1dagA1 SER 43 HB2 0.04 -0.07 -0.35 -0.04 3.95 3.53 1dagA1 SER 43 HB3 0.02 -0.01 -0.41 -0.04 3.93 3.49 1dagA1 GLU 44 H -0.01 0.67 0.32 -0.55 8.60 9.04 1dagA1 GLU 44 HA 0.00 0.13 0.77 -0.75 4.29 4.44 1dagA1 GLU 44 HB2 -0.02 0.03 -0.07 -0.04 2.09 1.98 1dagA1 GLU 44 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 1dagA1 GLU 44 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1dagA1 GLU 44 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1dagA1 LYS 45 H -0.01 0.12 0.19 -0.55 8.42 8.17 1dagA1 LYS 45 HA -0.03 0.04 0.30 -0.75 4.32 3.88 1dagA1 LYS 45 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1dagA1 LYS 45 HB3 -0.01 0.06 0.02 -0.04 1.79 1.81 1dagA1 LYS 45 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 1dagA1 LYS 45 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 1dagA1 LYS 45 HD2 -0.00 -0.17 0.19 -0.04 1.69 1.67 1dagA1 LYS 45 HD3 0.00 0.02 0.09 -0.04 1.68 1.75 1dagA1 LYS 45 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1dagA1 LYS 45 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1dagA1 THR 46 H -0.05 0.33 0.15 -0.55 8.28 8.17 1dagA1 THR 46 HA -0.03 0.16 0.42 -0.75 4.39 4.18 1dagA1 THR 46 HB -0.05 0.01 0.16 -0.04 4.32 4.40 1dagA1 THR 46 HG23 -0.07 0.03 -0.19 -0.04 1.22 0.95 1dagA1 PRO 47 HA -0.02 0.09 0.51 -0.51 4.44 4.51 1dagA1 PRO 47 HB2 -0.02 0.03 0.01 -0.04 2.28 2.25 1dagA1 PRO 47 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1dagA1 PRO 47 HG2 -0.02 0.05 0.07 -0.04 2.03 2.10 1dagA1 PRO 47 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1dagA1 PRO 47 HD2 -0.03 0.12 0.20 -0.04 3.68 3.93 1dagA1 PRO 47 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 1dagA1 GLU 48 H -0.05 0.06 -0.37 -0.55 8.60 7.69 1dagA1 GLU 48 HA -0.03 0.19 0.71 -0.75 4.29 4.41 1dagA1 GLU 48 HB2 -0.09 0.05 -0.13 -0.04 2.09 1.89 1dagA1 GLU 48 HB3 -0.04 0.00 0.07 -0.04 1.99 1.99 1dagA1 GLU 48 HG2 -0.04 -0.13 -0.06 -0.04 2.34 2.07 1dagA1 GLU 48 HG3 -0.05 0.02 -0.04 -0.04 2.34 2.22 1dagA1 GLY 49 H -0.05 0.29 -0.19 -0.55 8.43 7.94 1dagA1 GLY 49 HA2 -0.04 0.01 0.25 -0.51 4.01 3.73 1dagA1 GLY 49 HA3 -0.05 0.22 0.77 -0.51 4.01 4.44 1dagA1 LEU 50 H -0.05 0.14 0.09 -0.55 8.37 8.00 1dagA1 LEU 50 HA -0.06 0.32 0.62 -0.75 4.35 4.48 1dagA1 LEU 50 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.54 1dagA1 LEU 50 HB3 -0.02 -0.03 -0.28 -0.04 1.64 1.27 1dagA1 LEU 50 HG -0.02 -0.03 -0.01 -0.04 1.64 1.53 1dagA1 LEU 50 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 1dagA1 LEU 50 HD23 -0.00 0.00 -0.24 -0.04 0.89 0.61 1dagA1 ARG 51 H -0.09 0.65 0.23 -0.55 8.46 8.69 1dagA1 ARG 51 HA -0.43 0.16 0.70 -0.75 4.34 4.02 1dagA1 ARG 51 HB2 -0.14 -0.02 -0.00 -0.04 1.90 1.69 1dagA1 ARG 51 HB3 -0.26 0.00 -0.09 -0.04 1.80 1.41 1dagA1 ARG 51 HG2 -0.28 0.11 -0.46 -0.04 1.67 1.00 1dagA1 ARG 51 HG3 -0.21 -0.03 -0.13 -0.04 1.67 1.26 1dagA1 ARG 51 HD2 -0.35 -0.04 -0.12 -0.04 3.22 2.67 1dagA1 ARG 51 HD3 -0.99 -0.02 -0.08 -0.04 3.22 2.09 1dagA1 ASN 52 H 0.25 0.23 0.06 -0.55 8.53 8.52 1dagA1 ASN 52 HA 0.06 0.20 0.81 -0.75 4.76 5.08 1dagA1 ASN 52 HB2 0.12 0.10 -0.16 -0.04 2.88 2.90 1dagA1 ASN 52 HB3 0.20 0.02 0.06 -0.04 2.79 3.03 1dagA1 ASN 52 HD21 0.06 -0.07 0.06 -0.04 7.03 7.04 1dagA1 ASN 52 HD22 0.07 0.52 -0.08 -0.04 7.74 8.22 1dagA1 SER 53 H 0.05 0.26 0.18 -0.55 8.46 8.41 1dagA1 SER 53 HA 0.06 0.13 0.34 -0.75 4.49 4.26 1dagA1 SER 53 HB2 0.03 0.04 0.02 -0.04 3.95 4.00 1dagA1 SER 53 HB3 0.03 0.07 0.10 -0.04 3.93 4.09 1dagA1 ASP 54 H 0.05 0.13 -0.05 -0.55 8.40 7.99 1dagA1 ASP 54 HA 0.04 0.08 0.46 -0.75 4.63 4.45 1dagA1 ASP 54 HB2 0.04 0.03 0.10 -0.04 2.71 2.83 1dagA1 ASP 54 HB3 0.02 0.08 -0.00 -0.04 2.70 2.76 1dagA1 ALA 55 H 0.07 0.08 -0.25 -0.55 8.40 7.76 1dagA1 ALA 55 HA -0.00 0.09 0.34 -0.75 4.34 4.02 1dagA1 ALA 55 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.37 1dagA1 LEU 56 H 0.16 0.37 -0.26 -0.55 8.37 8.09 1dagA1 LEU 56 HA 0.17 0.05 0.43 -0.75 4.35 4.24 1dagA1 LEU 56 HB2 0.09 0.09 0.15 -0.04 1.64 1.93 1dagA1 LEU 56 HB3 0.08 -0.00 -0.01 -0.04 1.64 1.66 1dagA1 LEU 56 HG 0.21 0.07 -0.04 -0.04 1.64 1.84 1dagA1 LEU 56 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1dagA1 LEU 56 HD23 0.12 0.00 -0.03 -0.04 0.89 0.94 1dagA1 ALA 57 H 0.06 0.38 -0.25 -0.55 8.40 8.04 1dagA1 ALA 57 HA 0.04 0.05 0.36 -0.75 4.34 4.04 1dagA1 ALA 57 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1dagA1 LEU 58 H 0.04 0.33 -0.23 -0.55 8.37 7.96 1dagA1 LEU 58 HA 0.05 0.04 0.29 -0.75 4.35 3.98 1dagA1 LEU 58 HB2 0.03 0.11 0.03 -0.04 1.64 1.77 1dagA1 LEU 58 HB3 0.06 -0.07 -0.10 -0.04 1.64 1.49 1dagA1 LEU 58 HG 0.03 0.17 -0.04 -0.04 1.64 1.76 1dagA1 LEU 58 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 1dagA1 LEU 58 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.75 1dagA1 GLN 59 H 0.04 0.47 -0.19 -0.55 8.47 8.24 1dagA1 GLN 59 HA 0.04 0.03 0.38 -0.75 4.36 4.06 1dagA1 GLN 59 HB2 0.03 0.00 0.07 -0.04 2.15 2.22 1dagA1 GLN 59 HB3 0.08 0.04 0.16 -0.04 2.02 2.26 1dagA1 GLN 59 HG2 0.06 0.04 -0.12 -0.04 2.40 2.33 1dagA1 GLN 59 HG3 0.05 0.01 -0.05 -0.04 2.39 2.35 1dagA1 GLN 59 HE21 0.15 -0.21 0.01 -0.04 6.97 6.89 1dagA1 GLN 59 HE22 0.08 0.52 -0.06 -0.04 7.69 8.18 1dagA1 ARG 60 H 0.05 0.50 -0.12 -0.55 8.46 8.33 1dagA1 ARG 60 HA 0.04 0.10 0.41 -0.75 4.34 4.14 1dagA1 ARG 60 HB2 0.03 -0.04 0.10 -0.04 1.90 1.94 1dagA1 ARG 60 HB3 0.04 -0.09 0.07 -0.04 1.80 1.78 1dagA1 ARG 60 HG2 0.04 0.21 0.15 -0.04 1.67 2.03 1dagA1 ARG 60 HG3 0.03 0.08 -0.13 -0.04 1.67 1.60 1dagA1 ARG 60 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.09 1dagA1 ARG 60 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1dagA1 ASN 61 H 0.04 0.29 -0.37 -0.55 8.53 7.94 1dagA1 ASN 61 HA 0.02 0.15 0.92 -0.75 4.76 5.10 1dagA1 ASN 61 HB2 0.04 0.07 0.11 -0.04 2.88 3.06 1dagA1 ASN 61 HB3 0.03 -0.10 0.09 -0.04 2.79 2.77 1dagA1 ASN 61 HD21 0.02 0.11 0.05 -0.04 7.03 7.16 1dagA1 ASN 61 HD22 0.03 0.28 0.07 -0.04 7.74 8.07 1dagA1 SER 62 H 0.05 0.31 -0.24 -0.55 8.46 8.04 1dagA1 SER 62 HA 0.07 -0.07 0.42 -0.75 4.49 4.15 1dagA1 SER 62 HB2 0.05 0.23 0.18 -0.04 3.95 4.37 1dagA1 SER 62 HB3 0.07 0.07 0.13 -0.04 3.93 4.15 1dagA1 SER 63 H 0.06 0.07 0.20 -0.55 8.46 8.24 1dagA1 SER 63 HA 0.02 0.13 0.45 -0.75 4.49 4.34 1dagA1 SER 63 HB2 0.02 -0.00 0.13 -0.04 3.95 4.05 1dagA1 SER 63 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 1dagA1 LEU 64 H 0.05 0.25 0.04 -0.55 8.37 8.18 1dagA1 LEU 64 HA 0.03 0.06 0.65 -0.75 4.35 4.33 1dagA1 LEU 64 HB2 0.05 -0.00 -0.06 -0.04 1.64 1.58 1dagA1 LEU 64 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 1dagA1 LEU 64 HG 0.06 -0.12 -0.03 -0.04 1.64 1.51 1dagA1 LEU 64 HD13 0.05 0.03 -0.27 -0.04 0.93 0.70 1dagA1 LEU 64 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1dagA1 GLN 65 H 0.03 0.08 0.11 -0.55 8.47 8.14 1dagA1 GLN 65 HA 0.03 0.13 0.62 -0.75 4.36 4.39 1dagA1 GLN 65 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 1dagA1 GLN 65 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1dagA1 GLN 65 HG2 0.02 0.11 -0.02 -0.04 2.40 2.46 1dagA1 GLN 65 HG3 0.02 -0.03 0.06 -0.04 2.39 2.39 1dagA1 GLN 65 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.91 1dagA1 GLN 65 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1dagA1 LEU 66 H 0.04 0.28 0.14 -0.55 8.37 8.27 1dagA1 LEU 66 HA 0.03 0.16 0.82 -0.75 4.35 4.60 1dagA1 LEU 66 HB2 0.03 -0.00 0.01 -0.04 1.64 1.65 1dagA1 LEU 66 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 1dagA1 LEU 66 HG 0.04 0.09 -0.48 -0.04 1.64 1.25 1dagA1 LEU 66 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1dagA1 LEU 66 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 1dagA1 ASP 67 H 0.03 0.15 0.08 -0.55 8.40 8.11 1dagA1 ASP 67 HA 0.06 0.12 0.56 -0.75 4.63 4.61 1dagA1 ASP 67 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 1dagA1 ASP 67 HB3 0.05 -0.06 0.05 -0.04 2.70 2.70 1dagA1 TYR 68 H 0.17 0.16 0.13 -0.55 8.29 8.21 1dagA1 TYR 68 HA 0.02 0.11 0.26 -0.75 4.56 4.20 1dagA1 TYR 68 HB2 0.01 0.03 0.09 -0.04 3.06 3.14 1dagA1 TYR 68 HB3 -0.00 -0.00 0.08 -0.04 2.98 3.02 1dagA1 TYR 68 HD2 -0.00 0.03 -0.17 -0.04 7.15 6.97 1dagA1 TYR 68 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.74 1dagA1 ALA 69 H 0.12 0.06 -0.17 -0.55 8.40 7.86 1dagA1 ALA 69 HA -0.00 0.25 0.10 -0.75 4.34 3.94 1dagA1 ALA 69 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1dagA1 THR 70 H -0.00 0.16 -0.56 -0.55 8.28 7.33 1dagA1 THR 70 HA 0.02 0.06 0.36 -0.75 4.39 4.08 1dagA1 THR 70 HB 0.01 0.11 0.01 -0.04 4.32 4.41 1dagA1 THR 70 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.13 1dagA1 VAL 71 H -0.07 0.25 -0.20 -0.55 8.24 7.67 1dagA1 VAL 71 HA 0.14 0.15 0.49 -0.75 4.13 4.16 1dagA1 VAL 71 HB -0.29 0.05 0.06 -0.04 2.12 1.90 1dagA1 VAL 71 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 1dagA1 VAL 71 HG23 -0.00 0.04 -0.05 -0.04 0.95 0.90 1dagA1 ASN 72 H -0.29 0.48 -0.24 -0.55 8.53 7.94 1dagA1 ASN 72 HA -0.17 0.38 0.84 -0.75 4.76 5.05 1dagA1 ASN 72 HB2 -0.29 -0.10 -0.27 -0.04 2.88 2.18 1dagA1 ASN 72 HB3 -0.74 -0.06 -0.02 -0.04 2.79 1.92 1dagA1 ASN 72 HD21 0.01 0.09 -0.22 -0.04 7.03 6.87 1dagA1 ASN 72 HD22 -0.09 0.51 -0.18 -0.04 7.74 7.95 1dagA1 PRO 73 HA -0.15 0.05 0.51 -0.51 4.44 4.34 1dagA1 PRO 73 HB2 -0.43 -0.06 0.02 -0.04 2.28 1.77 1dagA1 PRO 73 HB3 -0.24 -0.04 0.07 -0.04 2.02 1.76 1dagA1 PRO 73 HG2 0.07 -0.07 0.05 -0.04 2.03 2.04 1dagA1 PRO 73 HG3 0.09 0.09 0.03 -0.04 2.03 2.20 1dagA1 PRO 73 HD2 -0.14 0.10 0.16 -0.04 3.68 3.76 1dagA1 PRO 73 HD3 0.08 0.24 -0.44 -0.04 3.65 3.48 1dagA1 TYR 74 H -0.01 0.58 0.02 -0.55 8.29 8.33 1dagA1 TYR 74 HA -0.22 0.12 0.82 -0.75 4.56 4.52 1dagA1 TYR 74 HB2 -0.06 0.08 0.24 -0.04 3.06 3.27 1dagA1 TYR 74 HB3 -0.12 -0.06 -0.04 -0.04 2.98 2.72 1dagA1 TYR 74 HD2 -0.11 0.08 -0.06 -0.04 7.15 7.01 1dagA1 TYR 74 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 1dagA1 THR 75 H -0.28 0.26 0.12 -0.55 8.28 7.84 1dagA1 THR 75 HA -0.04 0.17 0.89 -0.75 4.39 4.66 1dagA1 THR 75 HB -0.05 -0.03 -0.02 -0.04 4.32 4.18 1dagA1 THR 75 HG23 0.07 0.00 -0.41 -0.04 1.22 0.84 1dagA1 PHE 76 H 0.12 0.65 0.20 -0.55 8.34 8.76 1dagA1 PHE 76 HA 0.04 0.17 0.88 -0.75 4.62 4.96 1dagA1 PHE 76 HB2 0.02 0.01 0.16 -0.04 3.15 3.31 1dagA1 PHE 76 HB3 0.02 -0.11 0.07 -0.04 3.06 2.99 1dagA1 PHE 76 HD2 0.02 0.05 -0.09 -0.04 7.28 7.22 1dagA1 PHE 76 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 1dagA1 PHE 76 HZ -0.05 0.13 -0.08 -0.04 7.32 7.28 1dagA1 ALA 77 H 0.16 0.20 0.13 -0.55 8.40 8.34 1dagA1 ALA 77 HA 0.06 0.09 0.46 -0.75 4.34 4.20 1dagA1 ALA 77 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1dagA1 GLU 78 H 0.10 0.07 -0.00 -0.55 8.60 8.22 1dagA1 GLU 78 HA 0.04 0.22 0.44 -0.75 4.29 4.23 1dagA1 GLU 78 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 1dagA1 GLU 78 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1dagA1 GLU 78 HG2 0.00 -0.04 -0.35 -0.04 2.34 1.92 1dagA1 GLU 78 HG3 0.01 0.06 -0.03 -0.04 2.34 2.35 1dagA1 PRO 79 HA 0.04 0.13 0.36 -0.51 4.44 4.46 1dagA1 PRO 79 HB2 0.03 0.00 0.20 -0.04 2.28 2.47 1dagA1 PRO 79 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1dagA1 PRO 79 HG2 0.02 0.02 0.10 -0.04 2.03 2.12 1dagA1 PRO 79 HG3 0.02 0.05 0.11 -0.04 2.03 2.18 1dagA1 PRO 79 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 1dagA1 PRO 79 HD3 0.03 0.26 0.30 -0.04 3.65 4.20 1dagA1 THR 80 H 0.01 0.48 -0.02 -0.55 8.28 8.20 1dagA1 THR 80 HA 0.01 0.16 0.71 -0.75 4.39 4.51 1dagA1 THR 80 HB -0.02 0.03 -0.23 -0.04 4.32 4.07 1dagA1 THR 80 HG23 -0.07 0.05 -0.15 -0.04 1.22 1.01 1dagA1 SER 81 H -0.00 0.12 0.12 -0.55 8.46 8.15 1dagA1 SER 81 HA 0.04 0.15 0.54 -0.75 4.49 4.46 1dagA1 SER 81 HB2 0.08 0.04 0.15 -0.04 3.95 4.18 1dagA1 SER 81 HB3 0.05 -0.06 0.16 -0.04 3.93 4.04 1dagA1 PRO 82 HA -0.24 0.04 0.26 -0.51 4.44 3.98 1dagA1 PRO 82 HB2 -0.09 0.12 0.08 -0.04 2.28 2.35 1dagA1 PRO 82 HB3 -0.06 0.03 0.02 -0.04 2.02 1.97 1dagA1 PRO 82 HG2 0.07 0.05 0.00 -0.04 2.03 2.11 1dagA1 PRO 82 HG3 0.06 0.03 0.00 -0.04 2.03 2.08 1dagA1 PRO 82 HD2 0.04 0.22 0.18 -0.04 3.68 4.09 1dagA1 PRO 82 HD3 0.04 0.08 0.26 -0.04 3.65 3.99 1dagA1 HIS 83 H 0.17 0.27 -0.25 -0.55 8.41 8.05 1dagA1 HIS 83 HA -0.16 0.24 0.20 -0.75 4.63 4.15 1dagA1 HIS 83 HB2 -0.08 -0.09 -0.33 -0.04 3.26 2.72 1dagA1 HIS 83 HB3 -0.10 -0.00 -0.64 -0.04 3.20 2.42 1dagA1 HIS 83 HD2 -0.05 -0.03 -0.25 -0.04 6.97 6.60 1dagA1 HIS 83 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.64 1dagA1 ILE 84 H -0.39 0.25 -0.30 -0.55 8.25 7.26 1dagA1 ILE 84 HA -0.38 0.06 0.34 -0.75 4.18 3.44 1dagA1 ILE 84 HB -0.22 0.11 0.13 -0.04 1.89 1.87 1dagA1 ILE 84 HG12 -0.38 0.04 -0.00 -0.04 1.49 1.11 1dagA1 ILE 84 HG13 -0.92 -0.07 -0.01 -0.04 1.21 0.16 1dagA1 ILE 84 HG23 -0.14 0.00 -0.10 -0.04 0.93 0.65 1dagA1 ILE 84 HD13 -0.08 -0.02 0.03 -0.04 0.88 0.77 1dagA1 ILE 85 H -0.25 0.32 -0.08 -0.55 8.25 7.69 1dagA1 ILE 85 HA -0.16 0.04 0.42 -0.75 4.18 3.73 1dagA1 ILE 85 HB -0.14 -0.04 0.02 -0.04 1.89 1.69 1dagA1 ILE 85 HG12 0.03 -0.14 0.03 -0.04 1.49 1.37 1dagA1 ILE 85 HG13 -0.07 0.07 -0.02 -0.04 1.21 1.14 1dagA1 ILE 85 HG23 -0.59 0.05 -0.07 -0.04 0.93 0.28 1dagA1 ILE 85 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 1dagA1 SER 86 H -0.47 0.56 -0.24 -0.55 8.46 7.77 1dagA1 SER 86 HA -0.26 0.06 0.46 -0.75 4.49 3.99 1dagA1 SER 86 HB2 -0.42 0.01 0.11 -0.04 3.95 3.61 1dagA1 SER 86 HB3 -0.22 0.05 0.17 -0.04 3.93 3.89 1dagA1 ALA 87 H -0.14 0.47 -0.13 -0.55 8.40 8.05 1dagA1 ALA 87 HA -0.04 -0.01 0.30 -0.75 4.34 3.84 1dagA1 ALA 87 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1dagA1 GLN 88 H -0.10 0.43 -0.16 -0.55 8.47 8.09 1dagA1 GLN 88 HA -0.03 0.00 0.33 -0.75 4.36 3.90 1dagA1 GLN 88 HB2 -0.07 0.02 0.08 -0.04 2.15 2.14 1dagA1 GLN 88 HB3 -0.07 0.07 0.16 -0.04 2.02 2.13 1dagA1 GLN 88 HG2 -0.03 -0.08 -0.04 -0.04 2.40 2.21 1dagA1 GLN 88 HG3 -0.02 0.04 -0.10 -0.04 2.39 2.27 1dagA1 GLN 88 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1dagA1 GLN 88 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 1dagA1 GLU 89 H -0.02 0.44 -0.25 -0.55 8.60 8.23 1dagA1 GLU 89 HA 0.04 0.12 0.75 -0.75 4.29 4.44 1dagA1 GLU 89 HB2 0.13 0.14 0.17 -0.04 2.09 2.49 1dagA1 GLU 89 HB3 0.14 -0.03 0.07 -0.04 1.99 2.13 1dagA1 GLU 89 HG2 0.08 -0.00 0.05 -0.04 2.34 2.42 1dagA1 GLU 89 HG3 0.06 -0.04 -0.01 -0.04 2.34 2.31 1dagA1 GLY 90 H 0.01 0.33 -0.27 -0.55 8.43 7.96 1dagA1 GLY 90 HA2 0.02 -0.02 0.25 -0.51 4.01 3.75 1dagA1 GLY 90 HA3 0.03 0.04 0.51 -0.51 4.01 4.09 1dagA1 ARG 91 H 0.09 0.37 -0.13 -0.55 8.46 8.23 1dagA1 ARG 91 HA 0.10 0.22 0.88 -0.75 4.34 4.78 1dagA1 ARG 91 HB2 0.17 0.04 -0.13 -0.04 1.90 1.94 1dagA1 ARG 91 HB3 0.38 -0.08 0.10 -0.04 1.80 2.15 1dagA1 ARG 91 HG2 0.28 0.06 -0.18 -0.04 1.67 1.78 1dagA1 ARG 91 HG3 0.14 0.03 0.00 -0.04 1.67 1.80 1dagA1 ARG 91 HD2 0.09 -0.07 -0.03 -0.04 3.22 3.17 1dagA1 ARG 91 HD3 0.12 0.01 -0.01 -0.04 3.22 3.30 1dagA1 PRO 92 HA -0.01 -0.02 0.41 -0.51 4.44 4.31 1dagA1 PRO 92 HB2 0.01 -0.02 -0.15 -0.04 2.28 2.08 1dagA1 PRO 92 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1dagA1 PRO 92 HG2 0.05 -0.00 0.03 -0.04 2.03 2.07 1dagA1 PRO 92 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 1dagA1 PRO 92 HD2 0.07 0.19 0.20 -0.04 3.68 4.10 1dagA1 PRO 92 HD3 0.04 0.14 -0.17 -0.04 3.65 3.62 1dagA1 ILE 93 H -0.09 0.16 0.12 -0.55 8.25 7.89 1dagA1 ILE 93 HA -0.81 0.14 0.70 -0.75 4.18 3.45 1dagA1 ILE 93 HB -0.18 -0.01 0.13 -0.04 1.89 1.79 1dagA1 ILE 93 HG12 -0.55 0.04 -0.04 -0.04 1.49 0.90 1dagA1 ILE 93 HG13 -0.17 0.06 -0.00 -0.04 1.21 1.06 1dagA1 ILE 93 HG23 -0.52 -0.01 -0.17 -0.04 0.93 0.19 1dagA1 ILE 93 HD13 -0.18 0.03 -0.03 -0.04 0.88 0.66 1dagA1 GLU 94 H 0.08 0.28 0.05 -0.55 8.60 8.47 1dagA1 GLU 94 HA -0.04 0.13 0.77 -0.75 4.29 4.39 1dagA1 GLU 94 HB2 0.07 0.15 -0.04 -0.04 2.09 2.23 1dagA1 GLU 94 HB3 0.15 0.01 0.12 -0.04 1.99 2.24 1dagA1 GLU 94 HG2 0.04 0.13 -0.03 -0.04 2.34 2.44 1dagA1 GLU 94 HG3 0.03 -0.34 -0.16 -0.04 2.34 1.84 1dagA1 SER 95 H -0.15 0.23 0.12 -0.55 8.46 8.12 1dagA1 SER 95 HA 0.04 0.08 0.33 -0.75 4.49 4.18 1dagA1 SER 95 HB2 -0.40 0.02 0.09 -0.04 3.95 3.63 1dagA1 SER 95 HB3 -0.13 -0.02 0.12 -0.04 3.93 3.86 1dagA1 LEU 96 H 0.02 0.08 -0.19 -0.55 8.37 7.74 1dagA1 LEU 96 HA 0.11 0.12 0.37 -0.75 4.35 4.20 1dagA1 LEU 96 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 1dagA1 LEU 96 HB3 0.04 0.07 -0.04 -0.04 1.64 1.67 1dagA1 LEU 96 HG 0.04 0.07 0.01 -0.04 1.64 1.71 1dagA1 LEU 96 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1dagA1 LEU 96 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1dagA1 VAL 97 H 0.09 0.18 -0.31 -0.55 8.24 7.64 1dagA1 VAL 97 HA 0.05 0.10 0.49 -0.75 4.13 4.02 1dagA1 VAL 97 HB 0.22 0.04 0.12 -0.04 2.12 2.46 1dagA1 VAL 97 HG13 -0.15 0.02 -0.10 -0.04 0.97 0.70 1dagA1 VAL 97 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.95 1dagA1 MET 98 H 0.07 0.40 -0.04 -0.55 8.47 8.35 1dagA1 MET 98 HA 0.06 0.08 0.45 -0.75 4.52 4.35 1dagA1 MET 98 HB2 -0.45 0.09 0.11 -0.04 2.15 1.85 1dagA1 MET 98 HB3 -1.11 0.01 -0.02 -0.04 2.03 0.86 1dagA1 MET 98 HG2 -0.27 0.01 -0.06 -0.04 2.63 2.26 1dagA1 MET 98 HG3 -0.07 0.09 -0.08 -0.04 2.56 2.45 1dagA1 MET 98 HE3 -1.38 0.00 -0.06 -0.04 2.10 0.62 1dagA1 SER 99 H 0.29 0.48 -0.15 -0.55 8.46 8.53 1dagA1 SER 99 HA 0.56 0.07 0.40 -0.75 4.49 4.76 1dagA1 SER 99 HB2 0.23 0.02 0.12 -0.04 3.95 4.28 1dagA1 SER 99 HB3 0.20 0.02 -0.01 -0.04 3.93 4.10 1dagA1 ALA 100 H 0.13 0.44 -0.17 -0.55 8.40 8.24 1dagA1 ALA 100 HA 0.05 0.01 0.31 -0.75 4.34 3.96 1dagA1 ALA 100 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1dagA1 GLY 101 H 0.11 0.40 -0.38 -0.55 8.43 8.02 1dagA1 GLY 101 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.75 1dagA1 GLY 101 HA3 0.09 0.10 0.30 -0.51 4.01 4.00 1dagA1 LEU 102 H 0.04 0.35 -0.17 -0.55 8.37 8.04 1dagA1 LEU 102 HA -0.47 0.02 0.37 -0.75 4.35 3.52 1dagA1 LEU 102 HB2 0.32 -0.02 0.09 -0.04 1.64 2.00 1dagA1 LEU 102 HB3 0.15 0.15 0.16 -0.04 1.64 2.06 1dagA1 LEU 102 HG 0.00 0.03 -0.21 -0.04 1.64 1.43 1dagA1 LEU 102 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 1dagA1 LEU 102 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1dagA1 ARG 103 H 0.01 0.49 -0.11 -0.55 8.46 8.29 1dagA1 ARG 103 HA -0.02 0.05 0.30 -0.75 4.34 3.91 1dagA1 ARG 103 HB2 -0.00 0.08 0.01 -0.04 1.90 1.95 1dagA1 ARG 103 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 1dagA1 ARG 103 HG2 0.04 0.17 0.02 -0.04 1.67 1.85 1dagA1 ARG 103 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.54 1dagA1 ARG 103 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1dagA1 ARG 103 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 1dagA1 ALA 104 H -0.05 0.51 -0.23 -0.55 8.40 8.08 1dagA1 ALA 104 HA -0.02 -0.02 0.35 -0.75 4.34 3.89 1dagA1 ALA 104 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 1dagA1 LEU 105 H -0.13 0.46 -0.18 -0.55 8.37 7.97 1dagA1 LEU 105 HA -0.04 -0.02 0.40 -0.75 4.35 3.94 1dagA1 LEU 105 HB2 -0.19 0.21 0.19 -0.04 1.64 1.80 1dagA1 LEU 105 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.43 1dagA1 LEU 105 HG -0.20 0.11 0.01 -0.04 1.64 1.51 1dagA1 LEU 105 HD13 -0.18 -0.01 -0.14 -0.04 0.93 0.56 1dagA1 LEU 105 HD23 -0.01 -0.04 -0.08 -0.04 0.89 0.72 1dagA1 GLU 106 H -0.06 0.46 -0.13 -0.55 8.60 8.33 1dagA1 GLU 106 HA -0.01 0.16 0.40 -0.75 4.29 4.08 1dagA1 GLU 106 HB2 -0.03 0.07 0.14 -0.04 2.09 2.23 1dagA1 GLU 106 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1dagA1 GLU 106 HG2 -0.04 0.08 -0.01 -0.04 2.34 2.33 1dagA1 GLU 106 HG3 -0.05 -0.05 -0.03 -0.04 2.34 2.17 1dagA1 GLN 107 H -0.01 0.30 -0.66 -0.55 8.47 7.55 1dagA1 GLN 107 HA 0.00 0.05 0.56 -0.75 4.36 4.21 1dagA1 GLN 107 HB2 -0.00 0.11 0.03 -0.04 2.15 2.24 1dagA1 GLN 107 HB3 0.00 -0.11 0.07 -0.04 2.02 1.94 1dagA1 GLN 107 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 1dagA1 GLN 107 HG3 -0.01 0.23 0.09 -0.04 2.39 2.66 1dagA1 GLN 107 HE21 -0.00 -0.08 -0.01 -0.04 6.97 6.83 1dagA1 GLN 107 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 1dagA1 GLN 108 H 0.01 0.44 -0.06 -0.55 8.47 8.31 1dagA1 GLN 108 HA 0.02 0.15 0.96 -0.75 4.36 4.74 1dagA1 GLN 108 HB2 0.02 -0.08 0.03 -0.04 2.15 2.08 1dagA1 GLN 108 HB3 0.01 -0.05 -0.09 -0.04 2.02 1.85 1dagA1 GLN 108 HG2 0.00 0.20 0.18 -0.04 2.40 2.75 1dagA1 GLN 108 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 1dagA1 GLN 108 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.86 1dagA1 GLN 108 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1dagA1 ALA 109 H 0.03 0.48 0.19 -0.55 8.40 8.55 1dagA1 ALA 109 HA 0.08 0.14 0.99 -0.75 4.34 4.80 1dagA1 ALA 109 HB3 0.08 0.01 -0.16 -0.04 1.41 1.30 1dagA1 ASP 110 H 0.16 0.26 0.28 -0.55 8.40 8.56 1dagA1 ASP 110 HA 0.09 0.31 1.02 -0.75 4.63 5.30 1dagA1 ASP 110 HB2 0.20 -0.02 0.20 -0.04 2.71 3.05 1dagA1 ASP 110 HB3 0.13 0.05 0.04 -0.04 2.70 2.88 1dagA1 TRP 111 H 0.24 0.41 0.06 -0.55 7.97 8.14 1dagA1 TRP 111 HA -0.09 0.21 0.73 -0.75 4.62 4.71 1dagA1 TRP 111 HB2 -0.30 -0.04 -0.17 -0.04 3.23 2.68 1dagA1 TRP 111 HB3 -0.05 -0.09 0.00 -0.04 3.23 3.05 1dagA1 TRP 111 HD1 -1.21 0.04 -0.00 -0.04 7.22 6.01 1dagA1 TRP 111 HE1 -0.18 0.01 -0.06 -0.04 10.20 9.93 1dagA1 TRP 111 HE3 0.02 -0.06 -0.33 -0.04 7.59 7.17 1dagA1 TRP 111 HZ2 -0.29 -0.01 -0.12 -0.04 7.44 6.98 1dagA1 TRP 111 HZ3 0.02 -0.06 -0.27 -0.04 7.13 6.78 1dagA1 TRP 111 HH2 -0.09 -0.08 -0.21 -0.04 7.19 6.77 1dagA1 VAL 112 H -0.29 0.72 0.17 -0.55 8.24 8.29 1dagA1 VAL 112 HA 0.09 0.27 1.04 -0.75 4.13 4.77 1dagA1 VAL 112 HB -0.10 0.01 0.07 -0.04 2.12 2.06 1dagA1 VAL 112 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 1dagA1 VAL 112 HG23 -0.01 0.00 -0.27 -0.04 0.95 0.64 1dagA1 LEU 113 H 0.12 0.58 0.35 -0.55 8.37 8.88 1dagA1 LEU 113 HA -0.07 0.18 0.91 -0.75 4.35 4.62 1dagA1 LEU 113 HB2 0.21 0.01 -0.06 -0.04 1.64 1.76 1dagA1 LEU 113 HB3 0.18 -0.03 0.15 -0.04 1.64 1.90 1dagA1 LEU 113 HG 0.05 0.05 -0.12 -0.04 1.64 1.58 1dagA1 LEU 113 HD13 0.20 0.00 -0.08 -0.04 0.93 1.01 1dagA1 LEU 113 HD23 0.06 -0.03 -0.31 -0.04 0.89 0.56 1dagA1 VAL 114 H 0.08 0.80 0.40 -0.55 8.24 8.97 1dagA1 VAL 114 HA 0.23 0.29 1.00 -0.75 4.13 4.90 1dagA1 VAL 114 HB 0.43 -0.03 0.14 -0.04 2.12 2.62 1dagA1 VAL 114 HG13 0.68 -0.02 -0.11 -0.04 0.97 1.48 1dagA1 VAL 114 HG23 0.37 0.01 -0.18 -0.04 0.95 1.11 1dagA1 GLU 115 H 0.00 0.76 0.42 -0.55 8.60 9.24 1dagA1 GLU 115 HA -0.34 0.09 0.94 -0.75 4.29 4.23 1dagA1 GLU 115 HB2 -0.05 -0.03 -0.01 -0.04 2.09 1.97 1dagA1 GLU 115 HB3 -0.06 -0.00 0.18 -0.04 1.99 2.06 1dagA1 GLU 115 HG2 -0.13 0.22 -0.01 -0.04 2.34 2.39 1dagA1 GLU 115 HG3 -0.12 -0.02 -0.01 -0.04 2.34 2.15 1dagA1 GLY 116 H -0.69 0.35 0.20 -0.55 8.43 7.74 1dagA1 GLY 116 HA2 -0.54 0.10 0.73 -0.51 4.01 3.80 1dagA1 GLY 116 HA3 -0.56 0.01 0.37 -0.51 4.01 3.32 1dagA1 ALA 117 H -0.36 0.18 0.16 -0.55 8.40 7.83 1dagA1 ALA 117 HA -0.01 0.12 0.86 -0.75 4.34 4.55 1dagA1 ALA 117 HB3 0.14 0.05 0.05 -0.04 1.41 1.61 1dagA1 GLY 118 H 0.01 0.06 0.13 -0.55 8.43 8.09 1dagA1 GLY 118 HA2 0.02 -0.10 0.35 -0.51 4.01 3.77 1dagA1 GLY 118 HA3 0.03 -0.00 0.39 -0.51 4.01 3.92 1dagA1 GLY 119 H 0.04 0.02 0.07 -0.55 8.43 8.02 1dagA1 GLY 119 HA2 0.07 0.20 0.48 -0.51 4.01 4.25 1dagA1 GLY 119 HA3 0.07 -0.02 0.23 -0.51 4.01 3.78 1dagA1 TRP 120 H 0.23 0.18 0.14 -0.55 7.97 7.98 1dagA1 TRP 120 HA -0.02 0.13 0.21 -0.75 4.62 4.19 1dagA1 TRP 120 HB2 -0.13 0.06 0.12 -0.04 3.23 3.24 1dagA1 TRP 120 HB3 -0.28 -0.05 0.13 -0.04 3.23 2.99 1dagA1 TRP 120 HD1 -1.61 -0.02 -0.11 -0.04 7.22 5.44 1dagA1 TRP 120 HE1 -0.50 0.06 -0.13 -0.04 10.20 9.59 1dagA1 TRP 120 HE3 0.07 -0.05 -0.06 -0.04 7.59 7.50 1dagA1 TRP 120 HZ2 -0.11 0.09 -0.06 -0.04 7.44 7.32 1dagA1 TRP 120 HZ3 0.06 0.05 -0.12 -0.04 7.13 7.07 1dagA1 TRP 120 HH2 -0.12 0.11 -0.08 -0.04 7.19 7.06 1dagA1 PHE 121 H 0.22 0.06 -0.05 -0.55 8.34 8.02 1dagA1 PHE 121 HA -0.23 0.10 0.58 -0.75 4.62 4.32 1dagA1 PHE 121 HB2 0.07 -0.03 0.08 -0.04 3.15 3.23 1dagA1 PHE 121 HB3 -0.01 0.03 0.13 -0.04 3.06 3.17 1dagA1 PHE 121 HD2 0.02 -0.04 -0.01 -0.04 7.28 7.20 1dagA1 PHE 121 HE2 0.14 0.03 -0.04 -0.04 7.38 7.47 1dagA1 PHE 121 HZ 0.21 0.08 -0.04 -0.04 7.32 7.53 1dagA1 THR 122 H 0.05 0.32 -0.46 -0.55 8.28 7.64 1dagA1 THR 122 HA 0.03 0.04 0.36 -0.75 4.39 4.07 1dagA1 THR 122 HB 0.15 0.03 0.15 -0.04 4.32 4.60 1dagA1 THR 122 HG23 0.09 -0.01 -0.08 -0.04 1.22 1.18 1dagA1 PRO 123 HA -0.20 0.03 0.76 -0.51 4.44 4.52 1dagA1 PRO 123 HB2 -0.83 -0.11 0.05 -0.04 2.28 1.35 1dagA1 PRO 123 HB3 -0.37 0.17 0.11 -0.04 2.02 1.90 1dagA1 PRO 123 HG2 -0.39 0.00 0.08 -0.04 2.03 1.68 1dagA1 PRO 123 HG3 -0.20 0.15 0.10 -0.04 2.03 2.04 1dagA1 PRO 123 HD2 -0.09 -0.03 0.24 -0.04 3.68 3.76 1dagA1 PRO 123 HD3 -0.05 0.13 0.23 -0.04 3.65 3.92 1dagA1 LEU 124 H -0.27 0.60 0.54 -0.55 8.37 8.69 1dagA1 LEU 124 HA -0.16 0.09 0.81 -0.75 4.35 4.34 1dagA1 LEU 124 HB2 -0.60 0.04 -0.05 -0.04 1.64 0.99 1dagA1 LEU 124 HB3 -0.28 0.00 -0.00 -0.04 1.64 1.32 1dagA1 LEU 124 HG -0.54 -0.02 -0.18 -0.04 1.64 0.86 1dagA1 LEU 124 HD13 -1.20 0.01 -0.17 -0.04 0.93 -0.48 1dagA1 LEU 124 HD23 -0.37 0.02 -0.09 -0.04 0.89 0.41 1dagA1 SER 125 H -0.05 0.50 0.36 -0.55 8.46 8.72 1dagA1 SER 125 HA 0.04 0.20 0.55 -0.75 4.49 4.52 1dagA1 SER 125 HB2 0.05 0.06 0.20 -0.04 3.95 4.21 1dagA1 SER 125 HB3 0.13 0.11 -0.10 -0.04 3.93 4.03 1dagA1 ASP 126 H 0.04 0.21 0.15 -0.55 8.40 8.25 1dagA1 ASP 126 HA 0.01 0.14 0.52 -0.75 4.63 4.54 1dagA1 ASP 126 HB2 0.02 -0.00 0.11 -0.04 2.71 2.80 1dagA1 ASP 126 HB3 0.02 0.06 0.10 -0.04 2.70 2.83 1dagA1 THR 127 H 0.05 -0.02 -0.18 -0.55 8.28 7.58 1dagA1 THR 127 HA 0.02 0.29 0.92 -0.75 4.39 4.86 1dagA1 THR 127 HB 0.02 0.05 0.13 -0.04 4.32 4.49 1dagA1 THR 127 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1dagA1 PHE 128 H 0.09 0.16 -0.17 -0.55 8.34 7.86 1dagA1 PHE 128 HA -0.03 0.16 0.83 -0.75 4.62 4.83 1dagA1 PHE 128 HB2 -0.03 0.10 -0.24 -0.04 3.15 2.94 1dagA1 PHE 128 HB3 -0.06 -0.13 0.02 -0.04 3.06 2.85 1dagA1 PHE 128 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.13 1dagA1 PHE 128 HE2 -0.05 0.05 -0.17 -0.04 7.38 7.17 1dagA1 PHE 128 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 1dagA1 THR 129 H -0.09 0.21 0.18 -0.55 8.28 8.03 1dagA1 THR 129 HA -0.28 0.09 1.06 -0.75 4.39 4.51 1dagA1 THR 129 HB -0.05 0.08 -0.10 -0.04 4.32 4.20 1dagA1 THR 129 HG23 -0.06 0.02 -0.12 -0.04 1.22 1.02 1dagA1 PHE 130 H -0.12 0.74 0.20 -0.55 8.34 8.60 1dagA1 PHE 130 HA -0.33 0.03 0.38 -0.75 4.62 3.94 1dagA1 PHE 130 HB2 -0.21 0.14 0.22 -0.04 3.15 3.26 1dagA1 PHE 130 HB3 -0.30 0.14 0.10 -0.04 3.06 2.95 1dagA1 PHE 130 HD2 -0.06 -0.00 0.06 -0.04 7.28 7.24 1dagA1 PHE 130 HE2 0.04 0.05 -0.00 -0.04 7.38 7.43 1dagA1 PHE 130 HZ -0.09 0.05 0.05 -0.04 7.32 7.29 1dagA1 ALA 131 H -0.37 0.15 -0.13 -0.55 8.40 7.51 1dagA1 ALA 131 HA -1.17 0.09 0.30 -0.75 4.34 2.80 1dagA1 ALA 131 HB3 -0.65 0.03 -0.02 -0.04 1.41 0.73 1dagA1 ASP 132 H -0.11 0.13 -0.32 -0.55 8.40 7.55 1dagA1 ASP 132 HA 0.06 0.11 0.39 -0.75 4.63 4.43 1dagA1 ASP 132 HB2 0.20 0.09 0.15 -0.04 2.71 3.11 1dagA1 ASP 132 HB3 0.25 0.04 0.05 -0.04 2.70 3.00 1dagA1 TRP 133 H 0.09 0.31 -0.16 -0.55 7.97 7.66 1dagA1 TRP 133 HA 0.14 0.05 0.45 -0.75 4.62 4.50 1dagA1 TRP 133 HB2 0.05 -0.08 0.05 -0.04 3.23 3.20 1dagA1 TRP 133 HB3 -0.12 0.12 0.12 -0.04 3.23 3.30 1dagA1 TRP 133 HD1 0.15 -0.07 0.02 -0.04 7.22 7.27 1dagA1 TRP 133 HE1 0.09 0.02 -0.06 -0.04 10.20 10.21 1dagA1 TRP 133 HE3 0.13 0.01 -0.13 -0.04 7.59 7.56 1dagA1 TRP 133 HZ2 0.18 0.06 -0.32 -0.04 7.44 7.32 1dagA1 TRP 133 HZ3 0.32 0.01 -0.12 -0.04 7.13 7.30 1dagA1 TRP 133 HH2 0.33 0.06 -0.10 -0.04 7.19 7.45 1dagA1 VAL 134 H -0.07 0.47 -0.06 -0.55 8.24 8.03 1dagA1 VAL 134 HA -0.53 0.03 0.31 -0.75 4.13 3.19 1dagA1 VAL 134 HB -0.34 0.05 0.10 -0.04 2.12 1.89 1dagA1 VAL 134 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.73 1dagA1 VAL 134 HG23 -0.98 0.02 -0.05 -0.04 0.95 -0.10 1dagA1 THR 135 H -0.08 0.44 -0.20 -0.55 8.28 7.90 1dagA1 THR 135 HA -0.00 0.09 0.31 -0.75 4.39 4.04 1dagA1 THR 135 HB 0.03 -0.00 0.15 -0.04 4.32 4.45 1dagA1 THR 135 HG23 0.05 0.02 -0.01 -0.04 1.22 1.24 1dagA1 GLN 136 H -0.08 0.38 -0.21 -0.55 8.47 8.02 1dagA1 GLN 136 HA -0.06 -0.00 0.35 -0.75 4.36 3.90 1dagA1 GLN 136 HB2 0.00 0.11 0.21 -0.04 2.15 2.43 1dagA1 GLN 136 HB3 -0.17 0.13 0.21 -0.04 2.02 2.15 1dagA1 GLN 136 HG2 -0.06 0.04 -0.02 -0.04 2.40 2.32 1dagA1 GLN 136 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 1dagA1 GLN 136 HE21 0.23 -0.14 -0.04 -0.04 6.97 6.98 1dagA1 GLN 136 HE22 0.11 0.01 -0.03 -0.04 7.69 7.73 1dagA1 GLU 137 H -0.43 0.41 -0.24 -0.55 8.60 7.80 1dagA1 GLU 137 HA -0.25 0.06 0.46 -0.75 4.29 3.81 1dagA1 GLU 137 HB2 -0.72 0.01 0.07 -0.04 2.09 1.40 1dagA1 GLU 137 HB3 -0.41 -0.01 -0.01 -0.04 1.99 1.53 1dagA1 GLU 137 HG2 -0.82 -0.03 -0.05 -0.04 2.34 1.41 1dagA1 GLU 137 HG3 -1.48 -0.08 -0.07 -0.04 2.34 0.67 1dagA1 GLN 138 H -0.16 0.35 -0.39 -0.55 8.47 7.72 1dagA1 GLN 138 HA -0.07 0.02 0.29 -0.75 4.36 3.85 1dagA1 GLN 138 HB2 -0.09 0.14 -0.04 -0.04 2.15 2.12 1dagA1 GLN 138 HB3 -0.06 -0.09 0.20 -0.04 2.02 2.03 1dagA1 GLN 138 HG2 -0.07 0.18 -0.16 -0.04 2.40 2.30 1dagA1 GLN 138 HG3 -0.05 -0.10 -0.04 -0.04 2.39 2.16 1dagA1 GLN 138 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1dagA1 GLN 138 HE22 -0.03 0.49 0.19 -0.04 7.69 8.30 1dagA1 LEU 139 H -0.16 0.17 -0.15 -0.55 8.37 7.68 1dagA1 LEU 139 HA -0.11 0.21 0.54 -0.75 4.35 4.23 1dagA1 LEU 139 HB2 -0.07 -0.12 0.01 -0.04 1.64 1.42 1dagA1 LEU 139 HB3 0.04 0.02 -0.12 -0.04 1.64 1.54 1dagA1 LEU 139 HG -0.28 -0.00 -0.16 -0.04 1.64 1.15 1dagA1 LEU 139 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.62 1dagA1 LEU 139 HD23 -0.10 0.02 -0.17 -0.04 0.89 0.60 1dagA1 PRO 140 HA 0.04 0.15 0.79 -0.51 4.44 4.91 1dagA1 PRO 140 HB2 0.12 -0.05 0.07 -0.04 2.28 2.39 1dagA1 PRO 140 HB3 0.01 0.01 0.18 -0.04 2.02 2.18 1dagA1 PRO 140 HG2 -0.26 0.06 0.31 -0.04 2.03 2.09 1dagA1 PRO 140 HG3 -0.18 0.02 0.20 -0.04 2.03 2.03 1dagA1 PRO 140 HD2 -0.18 0.09 0.29 -0.04 3.68 3.84 1dagA1 PRO 140 HD3 -0.11 0.25 0.29 -0.04 3.65 4.04 1dagA1 VAL 141 H 0.08 0.65 0.41 -0.55 8.24 8.84 1dagA1 VAL 141 HA 0.24 0.25 0.95 -0.75 4.13 4.82 1dagA1 VAL 141 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 1dagA1 VAL 141 HG13 0.17 -0.03 -0.23 -0.04 0.97 0.84 1dagA1 VAL 141 HG23 0.21 0.03 -0.13 -0.04 0.95 1.02 1dagA1 ILE 142 H 0.12 0.74 0.40 -0.55 8.25 8.96 1dagA1 ILE 142 HA 0.08 0.23 0.81 -0.75 4.18 4.55 1dagA1 ILE 142 HB 0.04 -0.01 0.03 -0.04 1.89 1.91 1dagA1 ILE 142 HG12 -0.01 0.04 -0.23 -0.04 1.49 1.25 1dagA1 ILE 142 HG13 0.09 -0.02 -0.35 -0.04 1.21 0.89 1dagA1 ILE 142 HG23 0.04 -0.03 -0.37 -0.04 0.93 0.53 1dagA1 ILE 142 HD13 -0.19 0.00 -0.20 -0.04 0.88 0.46 1dagA1 LEU 143 H 0.12 0.64 0.28 -0.55 8.37 8.86 1dagA1 LEU 143 HA 0.06 0.13 0.84 -0.75 4.35 4.62 1dagA1 LEU 143 HB2 -0.01 0.02 -0.08 -0.04 1.64 1.53 1dagA1 LEU 143 HB3 0.09 0.08 0.15 -0.04 1.64 1.91 1dagA1 LEU 143 HG 0.05 -0.07 -0.44 -0.04 1.64 1.14 1dagA1 LEU 143 HD13 0.00 -0.01 -0.29 -0.04 0.93 0.58 1dagA1 LEU 143 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1dagA1 VAL 144 H 0.06 0.74 0.31 -0.55 8.24 8.80 1dagA1 VAL 144 HA 0.15 0.20 0.93 -0.75 4.13 4.65 1dagA1 VAL 144 HB 0.05 -0.11 0.10 -0.04 2.12 2.12 1dagA1 VAL 144 HG13 0.07 -0.01 -0.33 -0.04 0.97 0.66 1dagA1 VAL 144 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 1dagA1 VAL 145 H 0.25 0.80 0.30 -0.55 8.24 9.03 1dagA1 VAL 145 HA 0.10 0.02 0.85 -0.75 4.13 4.35 1dagA1 VAL 145 HB 0.37 0.01 0.13 -0.04 2.12 2.58 1dagA1 VAL 145 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1dagA1 VAL 145 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 1dagA1 GLY 146 H 0.09 0.06 0.11 -0.55 8.43 8.14 1dagA1 GLY 146 HA2 0.10 0.27 0.88 -0.51 4.01 4.74 1dagA1 GLY 146 HA3 0.08 -0.01 0.38 -0.51 4.01 3.94 1dagA1 VAL 147 H 0.10 0.61 0.30 -0.55 8.24 8.71 1dagA1 VAL 147 HA 0.09 -0.00 0.48 -0.75 4.13 3.94 1dagA1 VAL 147 HB 0.13 -0.01 0.16 -0.04 2.12 2.36 1dagA1 VAL 147 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1dagA1 VAL 147 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 1dagA1 LYS 148 H -0.03 0.31 0.29 -0.55 8.42 8.44 1dagA1 LYS 148 HA -0.14 0.07 0.43 -0.75 4.32 3.92 1dagA1 LYS 148 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 1dagA1 LYS 148 HB3 -0.02 0.10 -0.08 -0.04 1.79 1.75 1dagA1 LYS 148 HG2 0.03 0.10 -0.36 -0.04 1.46 1.19 1dagA1 LYS 148 HG3 0.01 -0.11 -0.22 -0.04 1.46 1.10 1dagA1 LYS 148 HD2 0.07 -0.03 -0.12 -0.04 1.69 1.57 1dagA1 LYS 148 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 1dagA1 LYS 148 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1dagA1 LYS 148 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.86 1dagA1 LEU 149 H -0.14 0.18 0.13 -0.55 8.37 7.99 1dagA1 LEU 149 HA -0.09 -0.02 0.49 -0.75 4.35 3.98 1dagA1 LEU 149 HB2 -0.12 0.00 0.15 -0.04 1.64 1.63 1dagA1 LEU 149 HB3 -0.06 0.05 0.18 -0.04 1.64 1.77 1dagA1 LEU 149 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 1dagA1 LEU 149 HD13 0.07 -0.00 0.05 -0.04 0.93 1.01 1dagA1 LEU 149 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 1dagA1 GLY 150 H 0.12 0.08 0.24 -0.55 8.43 8.32 1dagA1 GLY 150 HA2 -0.08 -0.00 0.38 -0.51 4.01 3.80 1dagA1 GLY 150 HA3 -0.11 0.27 0.74 -0.51 4.01 4.40 1dagA1 CYS 151 H 0.08 0.53 -0.04 -0.55 8.50 8.52 1dagA1 CYS 151 HA 0.03 0.07 0.30 -0.75 4.58 4.22 1dagA1 CYS 151 HB2 0.07 -0.01 0.10 -0.04 2.97 3.08 1dagA1 CYS 151 HB3 0.07 0.13 0.18 -0.04 2.97 3.30 1dagA1 ILE 152 H 0.07 0.02 -0.15 -0.55 8.25 7.64 1dagA1 ILE 152 HA -0.10 0.14 0.41 -0.75 4.18 3.87 1dagA1 ILE 152 HB -0.10 -0.07 0.08 -0.04 1.89 1.76 1dagA1 ILE 152 HG12 -0.25 0.09 -0.00 -0.04 1.49 1.29 1dagA1 ILE 152 HG13 -0.14 -0.12 0.06 -0.04 1.21 0.97 1dagA1 ILE 152 HG23 -0.14 0.04 -0.11 -0.04 0.93 0.68 1dagA1 ILE 152 HD13 -0.57 0.01 0.02 -0.04 0.88 0.30 1dagA1 ASN 153 H -0.08 0.06 -0.16 -0.55 8.53 7.80 1dagA1 ASN 153 HA -0.05 0.09 0.35 -0.75 4.76 4.40 1dagA1 ASN 153 HB2 -0.07 -0.02 0.12 -0.04 2.88 2.87 1dagA1 ASN 153 HB3 -0.18 0.11 0.20 -0.04 2.79 2.87 1dagA1 ASN 153 HD21 0.07 0.01 -0.03 -0.04 7.03 7.04 1dagA1 ASN 153 HD22 -0.12 0.01 0.02 -0.04 7.74 7.61 1dagA1 HIS 154 H -0.12 0.37 -0.06 -0.55 8.41 8.06 1dagA1 HIS 154 HA 0.00 0.01 0.33 -0.75 4.63 4.21 1dagA1 HIS 154 HB2 0.01 0.00 0.15 -0.04 3.26 3.39 1dagA1 HIS 154 HB3 0.01 0.06 0.15 -0.04 3.20 3.38 1dagA1 HIS 154 HD2 0.03 -0.04 -0.02 -0.04 6.97 6.89 1dagA1 HIS 154 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 1dagA1 ALA 155 H -0.01 0.56 -0.19 -0.55 8.40 8.22 1dagA1 ALA 155 HA -0.07 -0.02 0.37 -0.75 4.34 3.86 1dagA1 ALA 155 HB3 -0.20 0.01 0.09 -0.04 1.41 1.26 1dagA1 MET 156 H -0.08 0.57 -0.08 -0.55 8.47 8.33 1dagA1 MET 156 HA -0.13 0.10 0.49 -0.75 4.52 4.22 1dagA1 MET 156 HB2 -0.07 0.08 0.16 -0.04 2.15 2.28 1dagA1 MET 156 HB3 -0.07 -0.03 0.01 -0.04 2.03 1.90 1dagA1 MET 156 HG2 -0.15 -0.05 -0.10 -0.04 2.63 2.28 1dagA1 MET 156 HG3 -0.11 -0.06 -0.02 -0.04 2.56 2.33 1dagA1 MET 156 HE3 -0.12 -0.02 0.06 -0.04 2.10 1.98 1dagA1 LEU 157 H -0.01 0.57 -0.04 -0.55 8.37 8.34 1dagA1 LEU 157 HA -0.00 0.03 0.44 -0.75 4.35 4.06 1dagA1 LEU 157 HB2 0.06 0.08 0.19 -0.04 1.64 1.93 1dagA1 LEU 157 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 1dagA1 LEU 157 HG 0.04 0.11 0.06 -0.04 1.64 1.81 1dagA1 LEU 157 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 1dagA1 LEU 157 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 1dagA1 THR 158 H -0.05 0.54 -0.09 -0.55 8.28 8.13 1dagA1 THR 158 HA -0.21 -0.06 0.27 -0.75 4.39 3.63 1dagA1 THR 158 HB -0.12 0.10 0.13 -0.04 4.32 4.40 1dagA1 THR 158 HG23 -0.19 -0.03 -0.07 -0.04 1.22 0.90 1dagA1 ALA 159 H -0.17 0.59 -0.07 -0.55 8.40 8.20 1dagA1 ALA 159 HA -0.23 -0.02 0.35 -0.75 4.34 3.68 1dagA1 ALA 159 HB3 -0.17 0.03 0.11 -0.04 1.41 1.34 1dagA1 GLN 160 H -0.16 0.56 -0.17 -0.55 8.47 8.15 1dagA1 GLN 160 HA -0.32 0.06 0.46 -0.75 4.36 3.81 1dagA1 GLN 160 HB2 -0.09 0.09 0.19 -0.04 2.15 2.29 1dagA1 GLN 160 HB3 -0.22 -0.07 0.03 -0.04 2.02 1.72 1dagA1 GLN 160 HG2 -0.17 -0.01 0.05 -0.04 2.40 2.22 1dagA1 GLN 160 HG3 -0.12 0.19 0.12 -0.04 2.39 2.54 1dagA1 GLN 160 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.84 1dagA1 GLN 160 HE22 -0.07 0.05 0.02 -0.04 7.69 7.65 1dagA1 VAL 161 H -0.18 0.51 -0.05 -0.55 8.24 7.97 1dagA1 VAL 161 HA 0.10 0.01 0.46 -0.75 4.13 3.94 1dagA1 VAL 161 HB -0.26 0.12 0.18 -0.04 2.12 2.12 1dagA1 VAL 161 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.77 1dagA1 VAL 161 HG23 0.19 -0.01 0.03 -0.04 0.95 1.12 1dagA1 ILE 162 H -0.47 0.56 -0.11 -0.55 8.25 7.68 1dagA1 ILE 162 HA -0.42 -0.02 0.32 -0.75 4.18 3.30 1dagA1 ILE 162 HB -0.41 0.16 0.10 -0.04 1.89 1.70 1dagA1 ILE 162 HG12 -1.98 -0.05 -0.05 -0.04 1.49 -0.63 1dagA1 ILE 162 HG13 -1.34 0.02 0.03 -0.04 1.21 -0.12 1dagA1 ILE 162 HG23 -0.27 0.02 -0.25 -0.04 0.93 0.39 1dagA1 ILE 162 HD13 -0.59 -0.03 -0.16 -0.04 0.88 0.06 1dagA1 GLN 163 H -0.25 0.44 -0.14 -0.55 8.47 7.97 1dagA1 GLN 163 HA -0.09 0.17 0.37 -0.75 4.36 4.06 1dagA1 GLN 163 HB2 -0.26 0.06 0.18 -0.04 2.15 2.09 1dagA1 GLN 163 HB3 -0.11 -0.05 0.06 -0.04 2.02 1.88 1dagA1 GLN 163 HG2 -0.09 0.00 0.09 -0.04 2.40 2.36 1dagA1 GLN 163 HG3 -0.16 0.11 0.13 -0.04 2.39 2.43 1dagA1 GLN 163 HE21 -0.12 -0.04 -0.01 -0.04 6.97 6.76 1dagA1 GLN 163 HE22 -0.19 0.06 -0.20 -0.04 7.69 7.32 1dagA1 HIS 164 H -0.22 0.55 -0.09 -0.55 8.41 8.11 1dagA1 HIS 164 HA 0.00 0.00 0.52 -0.75 4.63 4.40 1dagA1 HIS 164 HB2 0.02 0.11 0.21 -0.04 3.26 3.56 1dagA1 HIS 164 HB3 0.04 -0.09 0.06 -0.04 3.20 3.17 1dagA1 HIS 164 HD2 -0.00 0.00 0.01 -0.04 6.97 6.94 1dagA1 HIS 164 HE1 0.00 -0.08 -0.04 -0.04 7.75 7.59 1dagA1 ALA 165 H 0.06 0.42 -0.31 -0.55 8.40 8.02 1dagA1 ALA 165 HA 0.11 0.02 0.48 -0.75 4.34 4.19 1dagA1 ALA 165 HB3 0.16 -0.01 0.09 -0.04 1.41 1.61 1dagA1 GLY 166 H 0.03 0.45 -0.59 -0.55 8.43 7.77 1dagA1 GLY 166 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1dagA1 GLY 166 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 1dagA1 LEU 167 H -0.01 0.31 -0.18 -0.55 8.37 7.94 1dagA1 LEU 167 HA -0.00 0.17 0.78 -0.75 4.35 4.54 1dagA1 LEU 167 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 1dagA1 LEU 167 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 1dagA1 LEU 167 HG 0.07 0.09 -0.23 -0.04 1.64 1.53 1dagA1 LEU 167 HD13 0.21 -0.03 -0.13 -0.04 0.93 0.94 1dagA1 LEU 167 HD23 0.01 0.05 -0.10 -0.04 0.89 0.81 1dagA1 THR 168 H -0.00 0.19 0.07 -0.55 8.28 7.99 1dagA1 THR 168 HA -0.01 0.13 0.69 -0.75 4.39 4.44 1dagA1 THR 168 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 1dagA1 THR 168 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 1dagA1 LEU 169 H -0.03 0.25 0.12 -0.55 8.37 8.17 1dagA1 LEU 169 HA -0.01 0.12 0.85 -0.75 4.35 4.56 1dagA1 LEU 169 HB2 -0.09 -0.01 0.08 -0.04 1.64 1.57 1dagA1 LEU 169 HB3 -0.03 0.10 0.18 -0.04 1.64 1.84 1dagA1 LEU 169 HG 0.02 0.00 -0.14 -0.04 1.64 1.48 1dagA1 LEU 169 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 1dagA1 LEU 169 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.67 1dagA1 ALA 170 H 0.07 0.43 0.15 -0.55 8.40 8.51 1dagA1 ALA 170 HA 0.07 0.08 0.48 -0.75 4.34 4.22 1dagA1 ALA 170 HB3 0.14 -0.02 -0.06 -0.04 1.41 1.43 1dagA1 GLY 171 H 0.08 0.27 0.08 -0.55 8.43 8.31 1dagA1 GLY 171 HA2 0.14 0.11 0.25 -0.51 4.01 4.00 1dagA1 GLY 171 HA3 0.05 0.08 0.42 -0.51 4.01 4.06 1dagA1 TRP 172 H 0.08 0.63 0.30 -0.55 7.97 8.43 1dagA1 TRP 172 HA -0.01 0.11 0.72 -0.75 4.62 4.69 1dagA1 TRP 172 HB2 -0.01 0.03 0.11 -0.04 3.23 3.33 1dagA1 TRP 172 HB3 -0.02 0.01 -0.15 -0.04 3.23 3.04 1dagA1 TRP 172 HD1 -0.01 0.14 -0.45 -0.04 7.22 6.85 1dagA1 TRP 172 HE1 -0.01 0.15 -0.06 -0.04 10.20 10.23 1dagA1 TRP 172 HE3 0.01 0.08 -0.34 -0.04 7.59 7.30 1dagA1 TRP 172 HZ2 -0.01 0.04 -0.21 -0.04 7.44 7.22 1dagA1 TRP 172 HZ3 0.02 -0.08 -0.11 -0.04 7.13 6.92 1dagA1 TRP 172 HH2 -0.00 -0.04 -0.07 -0.04 7.19 7.03 1dagA1 VAL 173 H 0.26 0.58 0.30 -0.55 8.24 8.83 1dagA1 VAL 173 HA -0.22 0.21 0.93 -0.75 4.13 4.30 1dagA1 VAL 173 HB 0.06 -0.10 -0.02 -0.04 2.12 2.03 1dagA1 VAL 173 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.65 1dagA1 VAL 173 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.60 1dagA1 ALA 174 H -0.26 0.50 0.28 -0.55 8.40 8.38 1dagA1 ALA 174 HA 0.30 0.14 0.90 -0.75 4.34 4.93 1dagA1 ALA 174 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 1dagA1 ASN 175 H 0.14 0.70 0.35 -0.55 8.53 9.18 1dagA1 ASN 175 HA 0.04 0.19 1.02 -0.75 4.76 5.26 1dagA1 ASN 175 HB2 0.06 -0.03 -0.16 -0.04 2.88 2.71 1dagA1 ASN 175 HB3 0.08 0.01 0.07 -0.04 2.79 2.90 1dagA1 ASN 175 HD21 0.04 -0.08 -0.11 -0.04 7.03 6.84 1dagA1 ASN 175 HD22 0.06 0.34 0.13 -0.04 7.74 8.22 1dagA1 ASP 176 H 0.05 0.71 0.12 -0.55 8.40 8.73 1dagA1 ASP 176 HA 0.11 -0.01 0.83 -0.75 4.63 4.80 1dagA1 ASP 176 HB2 0.08 -0.03 0.12 -0.04 2.71 2.84 1dagA1 ASP 176 HB3 0.09 0.10 0.09 -0.04 2.70 2.93 1dagA1 VAL 177 H 0.09 0.21 0.22 -0.55 8.24 8.21 1dagA1 VAL 177 HA 0.18 0.11 0.54 -0.75 4.13 4.21 1dagA1 VAL 177 HB 0.08 -0.00 0.02 -0.04 2.12 2.18 1dagA1 VAL 177 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 1dagA1 VAL 177 HG23 0.05 0.00 -0.06 -0.04 0.95 0.89 1dagA1 THR 178 H 0.02 0.09 -0.03 -0.55 8.28 7.81 1dagA1 THR 178 HA -0.25 0.22 0.89 -0.75 4.39 4.50 1dagA1 THR 178 HB -0.21 0.06 0.08 -0.04 4.32 4.20 1dagA1 THR 178 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.98 1dagA1 PRO 179 HA -0.54 0.08 0.53 -0.51 4.44 4.00 1dagA1 PRO 179 HB2 -0.49 0.04 -0.02 -0.04 2.28 1.77 1dagA1 PRO 179 HB3 -0.67 0.04 0.12 -0.04 2.02 1.47 1dagA1 PRO 179 HG2 -0.89 0.03 0.06 -0.04 2.03 1.19 1dagA1 PRO 179 HG3 -3.02 0.04 0.05 -0.04 2.03 -0.95 1dagA1 PRO 179 HD2 -0.56 0.07 0.18 -0.04 3.68 3.33 1dagA1 PRO 179 HD3 -1.12 0.18 0.13 -0.04 3.65 2.80 1dagA1 PRO 180 HA -0.17 -0.06 0.49 -0.51 4.44 4.19 1dagA1 PRO 180 HB2 -0.08 0.01 0.12 -0.04 2.28 2.28 1dagA1 PRO 180 HB3 -0.10 0.02 0.11 -0.04 2.02 2.01 1dagA1 PRO 180 HG2 -0.04 0.05 0.11 -0.04 2.03 2.11 1dagA1 PRO 180 HG3 -0.10 0.04 0.11 -0.04 2.03 2.04 1dagA1 PRO 180 HD2 -0.12 0.10 0.22 -0.04 3.68 3.84 1dagA1 PRO 180 HD3 -0.03 0.13 0.22 -0.04 3.65 3.93 1dagA1 GLY 181 H -0.07 0.10 0.22 -0.55 8.43 8.13 1dagA1 GLY 181 HA2 -0.07 0.25 0.78 -0.51 4.01 4.46 1dagA1 GLY 181 HA3 -0.07 0.01 0.31 -0.51 4.01 3.75 1dagA1 LYS 182 H -0.03 0.18 0.12 -0.55 8.42 8.14 1dagA1 LYS 182 HA 0.01 0.11 0.23 -0.75 4.32 3.91 1dagA1 LYS 182 HB2 -0.01 0.06 0.14 -0.04 1.87 2.01 1dagA1 LYS 182 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 1dagA1 LYS 182 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.24 1dagA1 LYS 182 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1dagA1 LYS 182 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1dagA1 LYS 182 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1dagA1 LYS 182 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1dagA1 LYS 182 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1dagA1 ARG 183 H 0.01 0.10 -0.12 -0.55 8.46 7.90 1dagA1 ARG 183 HA 0.07 0.28 1.01 -0.75 4.34 4.96 1dagA1 ARG 183 HB2 0.11 -0.00 0.09 -0.04 1.90 2.06 1dagA1 ARG 183 HB3 0.18 -0.05 0.18 -0.04 1.80 2.07 1dagA1 ARG 183 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.55 1dagA1 ARG 183 HG3 0.09 0.04 -0.00 -0.04 1.67 1.75 1dagA1 ARG 183 HD2 0.06 -0.02 0.00 -0.04 3.22 3.22 1dagA1 ARG 183 HD3 0.04 0.12 -0.19 -0.04 3.22 3.16 1dagA1 HIS 184 H 0.14 0.48 -0.28 -0.55 8.41 8.20 1dagA1 HIS 184 HA 0.05 0.03 0.33 -0.75 4.63 4.29 1dagA1 HIS 184 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 1dagA1 HIS 184 HB3 0.02 0.04 0.12 -0.04 3.20 3.34 1dagA1 HIS 184 HD2 0.03 0.02 -0.17 -0.04 6.97 6.81 1dagA1 HIS 184 HE1 0.04 0.03 -0.06 -0.04 7.75 7.71 1dagA1 ALA 185 H 0.13 0.19 -0.05 -0.55 8.40 8.12 1dagA1 ALA 185 HA 0.03 0.10 0.39 -0.75 4.34 4.11 1dagA1 ALA 185 HB3 0.06 0.03 0.06 -0.04 1.41 1.53 1dagA1 GLU 186 H 0.07 0.09 -0.28 -0.55 8.60 7.93 1dagA1 GLU 186 HA 0.01 0.11 0.42 -0.75 4.29 4.07 1dagA1 GLU 186 HB2 0.08 0.04 0.08 -0.04 2.09 2.25 1dagA1 GLU 186 HB3 -0.00 0.03 0.02 -0.04 1.99 1.99 1dagA1 GLU 186 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1dagA1 GLU 186 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 1dagA1 TYR 187 H 0.20 0.47 -0.13 -0.55 8.29 8.28 1dagA1 TYR 187 HA -0.04 0.00 0.50 -0.75 4.56 4.27 1dagA1 TYR 187 HB2 -0.07 0.16 0.17 -0.04 3.06 3.27 1dagA1 TYR 187 HB3 -0.06 -0.00 -0.03 -0.04 2.98 2.84 1dagA1 TYR 187 HD2 -0.02 0.08 0.00 -0.04 7.15 7.17 1dagA1 TYR 187 HE2 -0.03 -0.08 0.04 -0.04 6.85 6.73 1dagA1 MET 188 H -0.03 0.59 -0.04 -0.55 8.47 8.44 1dagA1 MET 188 HA 0.14 -0.00 0.34 -0.75 4.52 4.25 1dagA1 MET 188 HB2 -0.04 0.08 0.16 -0.04 2.15 2.31 1dagA1 MET 188 HB3 0.04 0.02 0.02 -0.04 2.03 2.07 1dagA1 MET 188 HG2 -0.40 0.04 0.06 -0.04 2.63 2.29 1dagA1 MET 188 HG3 -0.22 -0.01 -0.02 -0.04 2.56 2.27 1dagA1 MET 188 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1dagA1 THR 189 H 0.01 0.48 -0.17 -0.55 8.28 8.05 1dagA1 THR 189 HA 0.04 0.06 0.42 -0.75 4.39 4.15 1dagA1 THR 189 HB -0.01 0.05 0.15 -0.04 4.32 4.48 1dagA1 THR 189 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1dagA1 THR 190 H -0.07 0.52 -0.07 -0.55 8.28 8.11 1dagA1 THR 190 HA -0.07 0.03 0.39 -0.75 4.39 3.98 1dagA1 THR 190 HB -0.25 0.00 0.18 -0.04 4.32 4.22 1dagA1 THR 190 HG23 -0.18 -0.02 -0.05 -0.04 1.22 0.93 1dagA1 LEU 191 H -0.07 0.59 -0.08 -0.55 8.37 8.26 1dagA1 LEU 191 HA -0.26 -0.03 0.37 -0.75 4.35 3.68 1dagA1 LEU 191 HB2 0.10 0.11 0.11 -0.04 1.64 1.92 1dagA1 LEU 191 HB3 -0.70 -0.01 -0.03 -0.04 1.64 0.86 1dagA1 LEU 191 HG -0.10 0.01 0.03 -0.04 1.64 1.54 1dagA1 LEU 191 HD13 0.13 -0.03 -0.16 -0.04 0.93 0.83 1dagA1 LEU 191 HD23 -0.28 -0.02 -0.09 -0.04 0.89 0.46 1dagA1 THR 192 H 0.14 0.46 -0.21 -0.55 8.28 8.12 1dagA1 THR 192 HA 0.44 0.04 0.37 -0.75 4.39 4.49 1dagA1 THR 192 HB 0.11 0.07 0.16 -0.04 4.32 4.62 1dagA1 THR 192 HG23 0.13 -0.02 -0.04 -0.04 1.22 1.26 1dagA1 ARG 193 H 0.01 0.42 -0.13 -0.55 8.46 8.21 1dagA1 ARG 193 HA 0.01 0.02 0.50 -0.75 4.34 4.11 1dagA1 ARG 193 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 1dagA1 ARG 193 HB3 -0.04 0.08 0.17 -0.04 1.80 1.97 1dagA1 ARG 193 HG2 -0.04 0.02 -0.22 -0.04 1.67 1.39 1dagA1 ARG 193 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.63 1dagA1 ARG 193 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1dagA1 ARG 193 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1dagA1 MET 194 H -0.09 0.44 -0.11 -0.55 8.47 8.16 1dagA1 MET 194 HA -0.08 0.07 0.45 -0.75 4.52 4.20 1dagA1 MET 194 HB2 -0.17 -0.01 0.07 -0.04 2.15 2.00 1dagA1 MET 194 HB3 -0.13 -0.09 0.00 -0.04 2.03 1.77 1dagA1 MET 194 HG2 -0.08 -0.01 -0.05 -0.04 2.63 2.44 1dagA1 MET 194 HG3 -0.10 0.20 0.06 -0.04 2.56 2.69 1dagA1 MET 194 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.97 1dagA1 ILE 195 H -0.22 0.52 -0.04 -0.55 8.25 7.95 1dagA1 ILE 195 HA -0.21 0.07 0.62 -0.75 4.18 3.90 1dagA1 ILE 195 HB -0.70 0.09 0.10 -0.04 1.89 1.35 1dagA1 ILE 195 HG12 -0.45 -0.02 -0.10 -0.04 1.49 0.88 1dagA1 ILE 195 HG13 -0.50 -0.05 -0.05 -0.04 1.21 0.57 1dagA1 ILE 195 HG23 -0.30 -0.03 -0.18 -0.04 0.93 0.37 1dagA1 ILE 195 HD13 -1.44 -0.04 -0.07 -0.04 0.88 -0.71 1dagA1 PRO 196 HA -0.00 0.13 0.41 -0.51 4.44 4.47 1dagA1 PRO 196 HB2 -0.03 -0.00 0.20 -0.04 2.28 2.40 1dagA1 PRO 196 HB3 -0.04 0.03 0.06 -0.04 2.02 2.02 1dagA1 PRO 196 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 1dagA1 PRO 196 HG3 -0.08 -0.01 0.08 -0.04 2.03 1.97 1dagA1 PRO 196 HD2 -0.12 -0.02 0.14 -0.04 3.68 3.63 1dagA1 PRO 196 HD3 -0.11 0.30 0.29 -0.04 3.65 4.09 1dagA1 ALA 197 H 0.09 0.68 -0.22 -0.55 8.40 8.42 1dagA1 ALA 197 HA 0.07 0.18 0.61 -0.75 4.34 4.45 1dagA1 ALA 197 HB3 0.12 -0.01 -0.34 -0.04 1.41 1.15 1dagA1 PRO 198 HA 0.09 0.02 0.60 -0.51 4.44 4.64 1dagA1 PRO 198 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 1dagA1 PRO 198 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 1dagA1 PRO 198 HG2 0.03 0.02 0.20 -0.04 2.03 2.24 1dagA1 PRO 198 HG3 0.03 0.19 0.18 -0.04 2.03 2.39 1dagA1 PRO 198 HD2 0.07 0.20 0.13 -0.04 3.68 4.05 1dagA1 PRO 198 HD3 0.06 0.09 0.15 -0.04 3.65 3.90 1dagA1 LEU 199 H -0.04 0.14 0.21 -0.55 8.37 8.14 1dagA1 LEU 199 HA -1.21 0.10 0.72 -0.75 4.35 3.20 1dagA1 LEU 199 HB2 -0.52 0.04 0.12 -0.04 1.64 1.24 1dagA1 LEU 199 HB3 -0.22 0.00 0.21 -0.04 1.64 1.59 1dagA1 LEU 199 HG -0.40 -0.05 -0.19 -0.04 1.64 0.96 1dagA1 LEU 199 HD13 -1.46 0.04 0.00 -0.04 0.93 -0.53 1dagA1 LEU 199 HD23 -0.20 -0.00 -0.03 -0.04 0.89 0.61 1dagA1 LEU 200 H -0.36 0.67 0.37 -0.55 8.37 8.50 1dagA1 LEU 200 HA -0.11 0.13 0.52 -0.75 4.35 4.13 1dagA1 LEU 200 HB2 -0.11 -0.03 -0.05 -0.04 1.64 1.41 1dagA1 LEU 200 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 1dagA1 LEU 200 HG -0.08 0.04 0.03 -0.04 1.64 1.59 1dagA1 LEU 200 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.59 1dagA1 LEU 200 HD23 -0.04 0.03 -0.21 -0.04 0.89 0.62 1dagA1 GLY 201 H -0.33 0.09 -0.01 -0.55 8.43 7.63 1dagA1 GLY 201 HA2 -0.10 -0.00 0.33 -0.51 4.01 3.74 1dagA1 GLY 201 HA3 -0.06 0.44 0.84 -0.51 4.01 4.72 1dagA1 GLU 202 H -0.02 0.33 0.20 -0.55 8.60 8.56 1dagA1 GLU 202 HA -0.08 0.27 1.08 -0.75 4.29 4.81 1dagA1 GLU 202 HB2 -0.07 -0.04 -0.07 -0.04 2.09 1.87 1dagA1 GLU 202 HB3 -0.03 0.00 0.11 -0.04 1.99 2.02 1dagA1 GLU 202 HG2 -0.03 0.02 -0.44 -0.04 2.34 1.85 1dagA1 GLU 202 HG3 0.03 0.01 -0.11 -0.04 2.34 2.23 1dagA1 ILE 203 H -0.05 0.55 0.29 -0.55 8.25 8.49 1dagA1 ILE 203 HA -0.43 0.19 0.85 -0.75 4.18 4.03 1dagA1 ILE 203 HB -0.03 -0.13 0.15 -0.04 1.89 1.84 1dagA1 ILE 203 HG12 0.08 0.05 -0.09 -0.04 1.49 1.50 1dagA1 ILE 203 HG13 0.01 -0.02 -0.32 -0.04 1.21 0.84 1dagA1 ILE 203 HG23 -0.06 0.04 -0.07 -0.04 0.93 0.80 1dagA1 ILE 203 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 1dagA1 PRO 204 HA -0.06 0.02 0.55 -0.51 4.44 4.44 1dagA1 PRO 204 HB2 -0.08 0.07 -0.01 -0.04 2.28 2.22 1dagA1 PRO 204 HB3 -0.16 0.01 0.07 -0.04 2.02 1.89 1dagA1 PRO 204 HG2 -0.29 0.03 -0.05 -0.04 2.03 1.67 1dagA1 PRO 204 HG3 -0.47 0.05 0.04 -0.04 2.03 1.60 1dagA1 PRO 204 HD2 -0.95 0.07 0.23 -0.04 3.68 2.99 1dagA1 PRO 204 HD3 -1.10 0.31 0.24 -0.04 3.65 3.06 1dagA1 TRP 205 H 0.17 0.06 0.11 -0.55 7.97 7.76 1dagA1 TRP 205 HA -0.04 0.28 0.35 -0.75 4.62 4.44 1dagA1 TRP 205 HB2 -0.05 0.23 -0.21 -0.04 3.23 3.16 1dagA1 TRP 205 HB3 -0.06 -0.10 0.09 -0.04 3.23 3.11 1dagA1 TRP 205 HD1 -0.02 0.16 -0.40 -0.04 7.22 6.92 1dagA1 TRP 205 HE1 -0.01 0.04 -0.11 -0.04 10.20 10.08 1dagA1 TRP 205 HE3 -0.03 0.01 0.01 -0.04 7.59 7.53 1dagA1 TRP 205 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.39 1dagA1 TRP 205 HZ3 -0.02 0.01 0.01 -0.04 7.13 7.09 1dagA1 TRP 205 HH2 -0.01 0.01 0.00 -0.04 7.19 7.14 1dagA1 LEU 206 H -0.32 0.24 0.05 -0.55 8.37 7.79 1dagA1 LEU 206 HA -0.44 0.10 0.79 -0.75 4.35 4.05 1dagA1 LEU 206 HB2 -0.17 -0.05 0.11 -0.04 1.64 1.50 1dagA1 LEU 206 HB3 -0.18 -0.00 -0.03 -0.04 1.64 1.39 1dagA1 LEU 206 HG -0.14 0.22 -0.43 -0.04 1.64 1.25 1dagA1 LEU 206 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1dagA1 LEU 206 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.69 1dagA1 ALA 207 H -1.16 0.18 -0.09 -0.55 8.40 6.79 1dagA1 ALA 207 HA -0.61 0.05 0.35 -0.75 4.34 3.37 1dagA1 ALA 207 HB3 -0.63 -0.00 0.06 -0.04 1.41 0.81 1dagA1 GLU 208 H -0.23 0.10 -0.14 -0.55 8.60 7.78 1dagA1 GLU 208 HA -0.08 0.09 0.58 -0.75 4.29 4.12 1dagA1 GLU 208 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.95 1dagA1 GLU 208 HB3 -0.09 0.02 0.08 -0.04 1.99 1.96 1dagA1 GLU 208 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 1dagA1 GLU 208 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1dagA1 ASN 209 H -0.05 0.15 0.17 -0.55 8.53 8.24 1dagA1 ASN 209 HA -0.03 -0.00 0.34 -0.75 4.76 4.31 1dagA1 ASN 209 HB2 -0.03 -0.02 -0.33 -0.04 2.88 2.46 1dagA1 ASN 209 HB3 -0.03 -0.01 0.12 -0.04 2.79 2.84 1dagA1 ASN 209 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1dagA1 ASN 209 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.66 1dagA1 PRO 210 HA -0.05 0.07 0.10 -0.51 4.44 4.06 1dagA1 PRO 210 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.18 1dagA1 PRO 210 HB3 -0.10 0.11 0.06 -0.04 2.02 2.05 1dagA1 PRO 210 HG2 -0.02 -0.10 -0.03 -0.04 2.03 1.84 1dagA1 PRO 210 HG3 -0.06 0.10 0.00 -0.04 2.03 2.03 1dagA1 PRO 210 HD2 -0.04 -0.03 0.06 -0.04 3.68 3.63 1dagA1 PRO 210 HD3 -0.10 0.37 -0.27 -0.04 3.65 3.61 1dagA1 GLU 211 H -0.01 0.05 -0.35 -0.55 8.60 7.74 1dagA1 GLU 211 HA 0.01 0.16 0.71 -0.75 4.29 4.42 1dagA1 GLU 211 HB2 0.02 0.08 0.03 -0.04 2.09 2.18 1dagA1 GLU 211 HB3 0.01 -0.13 -0.04 -0.04 1.99 1.79 1dagA1 GLU 211 HG2 0.01 0.06 -0.11 -0.04 2.34 2.27 1dagA1 GLU 211 HG3 0.01 -0.09 -0.08 -0.04 2.34 2.14 1dagA1 ASN 212 H -0.01 0.50 0.03 -0.55 8.53 8.50 1dagA1 ASN 212 HA 0.00 0.20 0.76 -0.75 4.76 4.97 1dagA1 ASN 212 HB2 -0.01 0.09 0.05 -0.04 2.88 2.97 1dagA1 ASN 212 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.79 1dagA1 ASN 212 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 1dagA1 ASN 212 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 1dagA1 ALA 213 H -0.01 0.04 -0.32 -0.55 8.40 7.56 1dagA1 ALA 213 HA -0.01 0.04 0.44 -0.75 4.34 4.05 1dagA1 ALA 213 HB3 -0.00 0.05 -0.06 -0.04 1.41 1.36 1dagA1 ALA 214 H -0.00 0.12 0.06 -0.55 8.40 8.04 1dagA1 ALA 214 HA -0.02 0.16 0.64 -0.75 4.34 4.37 1dagA1 ALA 214 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 1dagA1 THR 215 H 0.00 0.27 0.09 -0.55 8.28 8.10 1dagA1 THR 215 HA 0.06 0.20 0.89 -0.75 4.39 4.78 1dagA1 THR 215 HB 0.21 -0.05 0.02 -0.04 4.32 4.45 1dagA1 THR 215 HG23 0.12 0.00 -0.23 -0.04 1.22 1.07 1dagA1 GLY 216 H -0.05 0.10 0.05 -0.55 8.43 7.99 1dagA1 GLY 216 HA2 -0.05 0.22 0.42 -0.51 4.01 4.09 1dagA1 GLY 216 HA3 -0.08 0.08 0.21 -0.51 4.01 3.71 1dagA1 LYS 217 H -0.23 0.05 -0.43 -0.55 8.42 7.26 1dagA1 LYS 217 HA -0.16 0.11 0.26 -0.75 4.32 3.78 1dagA1 LYS 217 HB2 -0.30 0.02 -0.01 -0.04 1.87 1.53 1dagA1 LYS 217 HB3 -0.22 -0.01 0.02 -0.04 1.79 1.54 1dagA1 LYS 217 HG2 -0.38 0.01 -0.08 -0.04 1.46 0.98 1dagA1 LYS 217 HG3 -0.91 -0.04 -0.13 -0.04 1.46 0.34 1dagA1 LYS 217 HD2 -1.40 0.01 -0.06 -0.04 1.69 0.20 1dagA1 LYS 217 HD3 -0.59 0.01 -0.14 -0.04 1.68 0.92 1dagA1 LYS 217 HE2 -0.19 -0.01 -0.02 -0.04 2.99 2.73 1dagA1 LYS 217 HE3 -0.21 0.02 -0.01 -0.04 2.99 2.74 1dagA1 TYR 218 H -0.23 0.47 -0.33 -0.55 8.29 7.65 1dagA1 TYR 218 HA -0.03 0.07 0.55 -0.75 4.56 4.38 1dagA1 TYR 218 HB2 -0.03 0.07 -0.04 -0.04 3.06 3.01 1dagA1 TYR 218 HB3 -0.03 0.02 -0.00 -0.04 2.98 2.93 1dagA1 TYR 218 HD2 -0.02 0.03 0.07 -0.04 7.15 7.19 1dagA1 TYR 218 HE2 -0.02 -0.01 0.02 -0.04 6.85 6.80 1dagA1 ILE 219 H -0.02 0.48 -0.30 -0.55 8.25 7.86 1dagA1 ILE 219 HA -0.01 0.26 0.90 -0.75 4.18 4.57 1dagA1 ILE 219 HB -0.04 0.08 0.02 -0.04 1.89 1.91 1dagA1 ILE 219 HG12 0.03 -0.02 -0.27 -0.04 1.49 1.19 1dagA1 ILE 219 HG13 0.00 -0.06 -0.38 -0.04 1.21 0.73 1dagA1 ILE 219 HG23 -0.03 -0.03 -0.30 -0.04 0.93 0.53 1dagA1 ILE 219 HD13 0.00 0.00 -0.32 -0.04 0.88 0.53 1dagA1 ASN 220 H -0.04 0.73 0.25 -0.55 8.53 8.91 1dagA1 ASN 220 HA -0.03 0.13 0.82 -0.75 4.76 4.92 1dagA1 ASN 220 HB2 -0.03 0.04 0.04 -0.04 2.88 2.89 1dagA1 ASN 220 HB3 -0.04 0.06 0.23 -0.04 2.79 3.01 1dagA1 ASN 220 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 1dagA1 ASN 220 HD22 -0.02 0.05 0.01 -0.04 7.74 7.74 1dagA1 LEU 221 H -0.03 0.30 0.03 -0.55 8.37 8.12 1dagA1 LEU 221 HA -0.01 0.06 0.15 -0.75 4.35 3.79 1dagA1 LEU 221 HB2 -0.06 0.04 0.01 -0.04 1.64 1.60 1dagA1 LEU 221 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 1dagA1 LEU 221 HG 0.05 0.00 0.02 -0.04 1.64 1.68 1dagA1 LEU 221 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.66 1dagA1 LEU 221 HD23 -0.23 0.02 -0.16 -0.04 0.89 0.48 1dagA1 ALA 222 H -0.00 0.01 -0.44 -0.55 8.40 7.43 1dagA1 ALA 222 HA 0.04 0.10 0.32 -0.75 4.34 4.04 1dagA1 ALA 222 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 1dagA1 LEU 223 H 0.00 0.35 -0.30 -0.55 8.37 7.87 1dagA1 LEU 223 HA 0.02 0.12 0.62 -0.75 4.35 4.35 1dagA1 LEU 223 HB2 -0.02 0.05 -0.05 -0.04 1.64 1.58 1dagA1 LEU 223 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 1dagA1 LEU 223 HG -0.01 -0.06 0.01 -0.04 1.64 1.53 1dagA1 LEU 223 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 1dagA1 LEU 223 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1dagA1 LEU 224 H 0.03 0.36 -0.47 -0.55 8.37 7.74 1dagA1 LEU 224 HA 0.02 0.24 0.59 -0.75 4.35 4.44 1dagA1 LEU 224 HB2 0.02 0.17 0.05 -0.04 1.64 1.84 1dagA1 LEU 224 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 1dagA1 LEU 224 HG -0.08 -0.05 -0.16 -0.04 1.64 1.31 1dagA1 LEU 224 HD13 -0.41 -0.02 -0.11 -0.04 0.93 0.35 1dagA1 LEU 224 HD23 -0.19 0.03 -0.15 -0.04 0.89 0.53