============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 31 0.900 24.071 5.254 -5.871 -99.200 -91.000 HIS 50 0.900 11.842 34.022 3.230 -99.200 -91.000 HIS 72 0.900 21.822 42.883 3.451 -99.200 -91.000 HIS 78 0.900 20.064 35.718 7.816 -99.200 -91.000 HIS 93 0.900 31.762 34.079 5.164 -99.200 -91.000 TYR 97 0.840 27.304 23.212 -0.900 -99.200 -91.000 PHE 122 1.000 24.583 25.968 4.047 -99.200 -91.000 PHE 143 1.000 9.782 32.877 -9.357 -99.200 -91.000 HIS 178 0.900 19.478 54.044 -18.605 -99.200 -91.000 HIS 179 0.900 21.205 57.085 -10.232 -99.200 -91.000 TYR 197 0.840 -1.088 40.210 -7.896 -99.200 -91.000 TRP 203 1.040 3.413 40.199 -1.025 -99.200 -91.000 TRP6 203 1.020 4.679 41.363 0.674 -99.200 -91.000 TRP 222 1.040 16.847 39.181 3.786 -99.200 -91.000 TRP6 222 1.020 16.609 37.222 2.464 -99.200 -91.000 HIS 228 0.900 6.162 36.588 0.276 -99.200 -91.000 PHE 238 1.000 7.034 30.727 5.419 -99.200 -91.000 TRP 249 1.040 8.299 16.957 -5.508 -99.200 -91.000 TRP6 249 1.020 8.785 17.176 -7.828 -99.200 -91.000 TRP 251 1.040 -1.647 13.812 -5.406 -99.200 -91.000 TRP6 251 1.020 -2.527 11.710 -6.088 -99.200 -91.000 TRP 263 1.040 5.558 12.247 -22.983 -99.200 -91.000 TRP6 263 1.020 6.681 13.884 -24.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3md0A1 THR 10 HA -0.00 -0.09 0.17 -0.75 4.39 3.72 3md0A1 THR 10 HB -0.00 -0.00 0.09 -0.04 4.32 4.36 3md0A1 THR 10 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 3md0A1 VAL 11 H -0.00 0.28 0.14 -0.55 8.24 8.10 3md0A1 VAL 11 HA -0.01 0.16 0.77 -0.75 4.13 4.29 3md0A1 VAL 11 HB 0.00 0.00 0.15 -0.04 2.12 2.23 3md0A1 VAL 11 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 3md0A1 VAL 11 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 3md0A1 ASP 12 H -0.00 0.13 0.07 -0.55 8.40 8.05 3md0A1 ASP 12 HA 0.00 0.18 0.53 -0.75 4.63 4.59 3md0A1 ASP 12 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 3md0A1 ASP 12 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 3md0A1 GLY 13 H -0.00 0.02 -0.32 -0.55 8.43 7.59 3md0A1 GLY 13 HA2 -0.00 0.09 0.45 -0.51 4.01 4.04 3md0A1 GLY 13 HA3 -0.00 0.07 0.19 -0.51 4.01 3.75 3md0A1 LEU 14 H -0.00 0.43 -0.36 -0.55 8.37 7.88 3md0A1 LEU 14 HA -0.01 -0.00 0.50 -0.75 4.35 4.09 3md0A1 LEU 14 HB2 -0.01 0.13 0.19 -0.04 1.64 1.91 3md0A1 LEU 14 HB3 -0.01 0.04 0.19 -0.04 1.64 1.81 3md0A1 LEU 14 HG -0.01 0.03 -0.06 -0.04 1.64 1.55 3md0A1 LEU 14 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.93 3md0A1 LEU 14 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 3md0A1 ALA 15 H -0.00 0.36 -0.43 -0.55 8.40 7.78 3md0A1 ALA 15 HA -0.00 0.08 0.55 -0.75 4.34 4.22 3md0A1 ALA 15 HB3 0.00 0.04 0.05 -0.04 1.41 1.47 3md0A1 THR 16 H -0.00 0.32 -0.12 -0.55 8.28 7.93 3md0A1 THR 16 HA -0.00 0.16 0.59 -0.75 4.39 4.38 3md0A1 THR 16 HB -0.00 -0.00 0.08 -0.04 4.32 4.36 3md0A1 THR 16 HG23 -0.00 0.08 0.04 -0.04 1.22 1.30 3md0A1 ALA 17 H -0.00 0.37 -0.27 -0.55 8.40 7.95 3md0A1 ALA 17 HA -0.01 0.06 0.53 -0.75 4.34 4.17 3md0A1 ALA 17 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3md0A1 VAL 18 H -0.00 0.38 -0.17 -0.55 8.24 7.90 3md0A1 VAL 18 HA -0.01 0.08 0.50 -0.75 4.13 3.95 3md0A1 VAL 18 HB 0.00 0.08 0.08 -0.04 2.12 2.24 3md0A1 VAL 18 HG13 0.01 0.00 -0.18 -0.04 0.97 0.75 3md0A1 VAL 18 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 3md0A1 ARG 19 H -0.00 0.32 -0.22 -0.55 8.46 8.01 3md0A1 ARG 19 HA 0.00 0.34 0.36 -0.75 4.34 4.29 3md0A1 GLY 20 H -0.01 0.20 -0.39 -0.55 8.43 7.69 3md0A1 GLY 20 HA2 -0.01 0.06 0.57 -0.51 4.01 4.12 3md0A1 GLY 20 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 3md0A1 GLY 21 H -0.01 0.23 -0.50 -0.55 8.43 7.60 3md0A1 GLY 21 HA2 -0.02 0.19 0.23 -0.51 4.01 3.89 3md0A1 GLY 21 HA3 -0.03 0.09 0.54 -0.51 4.01 4.11 3md0A1 ASP 22 H -0.01 0.51 0.10 -0.55 8.40 8.46 3md0A1 ASP 22 HA -0.01 0.01 0.57 -0.75 4.63 4.45 3md0A1 ASP 22 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 3md0A1 ASP 22 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.68 3md0A1 ARG 23 H -0.00 0.10 0.22 -0.55 8.46 8.23 3md0A1 ARG 23 HA -0.01 0.24 0.68 -0.75 4.34 4.49 3md0A1 ALA 24 H 0.00 0.02 0.02 -0.55 8.40 7.90 3md0A1 ALA 24 HA 0.01 0.24 0.85 -0.75 4.34 4.69 3md0A1 ALA 24 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3md0A1 ALA 25 H -0.01 0.06 -0.24 -0.55 8.40 7.67 3md0A1 ALA 25 HA -0.01 0.08 0.55 -0.75 4.34 4.21 3md0A1 ALA 25 HB3 -0.01 0.07 -0.05 -0.04 1.41 1.38 3md0A1 LEU 26 H -0.03 0.17 -0.27 -0.55 8.37 7.69 3md0A1 LEU 26 HA -0.04 0.08 0.42 -0.75 4.35 4.05 3md0A1 LEU 26 HB2 -0.06 0.14 0.05 -0.04 1.64 1.73 3md0A1 LEU 26 HB3 -0.14 0.08 0.05 -0.04 1.64 1.58 3md0A1 LEU 26 HG -0.31 -0.06 -0.29 -0.04 1.64 0.93 3md0A1 LEU 26 HD13 -0.08 0.00 -0.15 -0.04 0.93 0.66 3md0A1 LEU 26 HD23 -0.38 0.03 -0.07 -0.04 0.89 0.43 3md0A1 PRO 27 HA 0.07 0.07 0.42 -0.51 4.44 4.49 3md0A1 PRO 27 HB2 0.03 0.07 -0.04 -0.04 2.28 2.29 3md0A1 PRO 27 HB3 0.08 0.02 0.04 -0.04 2.02 2.11 3md0A1 PRO 27 HG2 0.05 0.08 0.08 -0.04 2.03 2.21 3md0A1 PRO 27 HG3 0.13 0.06 0.06 -0.04 2.03 2.24 3md0A1 PRO 27 HD2 -0.02 -0.06 -0.34 -0.04 3.68 3.22 3md0A1 PRO 27 HD3 -0.12 0.19 0.01 -0.04 3.65 3.69 3md0A1 ARG 28 H -0.00 0.26 -0.58 -0.55 8.46 7.58 3md0A1 ARG 28 HA -0.01 0.04 0.43 -0.75 4.34 4.05 3md0A1 ALA 29 H -0.02 0.54 -0.06 -0.55 8.40 8.31 3md0A1 ALA 29 HA -0.02 0.00 0.51 -0.75 4.34 4.08 3md0A1 ALA 29 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3md0A1 ILE 30 H -0.00 0.56 -0.22 -0.55 8.25 8.04 3md0A1 ILE 30 HA 0.01 0.05 0.44 -0.75 4.18 3.92 3md0A1 ILE 30 HB 0.04 0.05 0.12 -0.04 1.89 2.06 3md0A1 ILE 30 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 3md0A1 ILE 30 HG13 -0.02 0.05 -0.05 -0.04 1.21 1.16 3md0A1 ILE 30 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.81 3md0A1 ILE 30 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 3md0A1 THR 31 H 0.01 0.53 -0.14 -0.55 8.28 8.13 3md0A1 THR 31 HA 0.02 0.02 0.43 -0.75 4.39 4.10 3md0A1 THR 31 HB -0.01 0.07 0.21 -0.04 4.32 4.56 3md0A1 THR 31 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.02 3md0A1 LEU 32 H -0.03 0.58 -0.19 -0.55 8.37 8.17 3md0A1 LEU 32 HA -0.11 -0.05 0.49 -0.75 4.35 3.92 3md0A1 LEU 32 HB2 -0.08 0.05 0.13 -0.04 1.64 1.70 3md0A1 LEU 32 HB3 -0.03 0.18 0.12 -0.04 1.64 1.86 3md0A1 LEU 32 HG -0.05 0.02 -0.09 -0.04 1.64 1.48 3md0A1 LEU 32 HD13 -0.21 -0.03 -0.00 -0.04 0.93 0.64 3md0A1 LEU 32 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3md0A1 VAL 33 H 0.00 0.44 -0.30 -0.55 8.24 7.84 3md0A1 VAL 33 HA 0.03 0.02 0.55 -0.75 4.13 3.98 3md0A1 VAL 33 HB 0.01 0.18 0.15 -0.04 2.12 2.42 3md0A1 VAL 33 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 3md0A1 VAL 33 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.86 3md0A1 GLU 34 H 0.02 0.37 -0.20 -0.55 8.60 8.25 3md0A1 GLU 34 HA 0.03 0.06 0.57 -0.75 4.29 4.19 3md0A1 GLU 34 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 3md0A1 GLU 34 HB3 0.03 -0.10 0.05 -0.04 1.99 1.93 3md0A1 GLU 34 HG2 0.02 -0.06 -0.04 -0.04 2.34 2.22 3md0A1 GLU 34 HG3 0.02 0.16 -0.02 -0.04 2.34 2.46 3md0A1 SER 35 H 0.05 0.22 -0.42 -0.55 8.46 7.77 3md0A1 SER 35 HA 0.08 -0.03 0.55 -0.75 4.49 4.34 3md0A1 SER 35 HB2 0.15 0.13 0.12 -0.04 3.95 4.31 3md0A1 SER 35 HB3 0.20 0.13 0.04 -0.04 3.93 4.26 3md0A1 THR 36 H 0.04 -0.03 0.20 -0.55 8.28 7.95 3md0A1 THR 36 HA 0.04 0.29 0.87 -0.75 4.39 4.83 3md0A1 THR 36 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 3md0A1 THR 36 HG23 0.03 0.05 -0.15 -0.04 1.22 1.11 3md0A1 ARG 37 H -0.01 -0.04 0.12 -0.55 8.46 7.98 3md0A1 ARG 37 HA -0.06 0.14 0.54 -0.75 4.34 4.20 3md0A1 PRO 38 HA -0.01 0.14 0.30 -0.51 4.44 4.36 3md0A1 PRO 38 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 3md0A1 PRO 38 HB3 -0.02 0.09 0.14 -0.04 2.02 2.19 3md0A1 PRO 38 HG2 -0.05 -0.05 0.11 -0.04 2.03 2.00 3md0A1 PRO 38 HG3 -0.03 0.09 0.11 -0.04 2.03 2.16 3md0A1 PRO 38 HD2 -0.08 0.04 0.24 -0.04 3.68 3.84 3md0A1 PRO 38 HD3 -0.04 0.21 0.27 -0.04 3.65 4.05 3md0A1 ASP 39 H -0.08 0.11 -0.17 -0.55 8.40 7.71 3md0A1 ASP 39 HA 0.01 0.09 0.46 -0.75 4.63 4.44 3md0A1 HIS 40 H -0.04 0.31 -0.37 -0.55 8.41 7.77 3md0A1 HIS 40 HA 0.01 0.06 0.58 -0.75 4.63 4.52 3md0A1 HIS 40 HB2 0.01 0.08 -0.03 -0.04 3.26 3.28 3md0A1 HIS 40 HB3 0.01 0.20 0.01 -0.04 3.20 3.38 3md0A1 HIS 40 HD2 0.00 -0.01 -0.29 -0.04 6.97 6.62 3md0A1 HIS 40 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 3md0A1 ARG 41 H 0.07 0.35 -0.13 -0.55 8.46 8.19 3md0A1 ARG 41 HA 0.05 0.18 0.36 -0.75 4.34 4.18 3md0A1 ARG 41 HB2 0.02 0.02 0.06 -0.04 1.90 1.97 3md0A1 ARG 41 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 3md0A1 ARG 41 HG2 0.04 0.02 -0.08 -0.04 1.67 1.61 3md0A1 ARG 41 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 3md0A1 ARG 41 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 3md0A1 ARG 41 HD3 0.03 -0.08 0.01 -0.04 3.22 3.14 3md0A1 GLU 42 H 0.03 0.28 -0.36 -0.55 8.60 8.01 3md0A1 GLU 42 HA 0.01 0.05 0.39 -0.75 4.29 3.99 3md0A1 GLU 42 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 3md0A1 GLU 42 HB3 0.02 0.13 0.07 -0.04 1.99 2.18 3md0A1 GLU 42 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 3md0A1 GLU 42 HG3 0.02 0.03 -0.45 -0.04 2.34 1.90 3md0A1 GLN 43 H 0.05 0.33 -0.13 -0.55 8.47 8.17 3md0A1 GLN 43 HA 0.01 0.07 0.80 -0.75 4.36 4.49 3md0A1 GLN 43 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 3md0A1 GLN 43 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 3md0A1 GLN 43 HG2 0.07 0.16 0.27 -0.04 2.40 2.85 3md0A1 GLN 43 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 3md0A1 GLN 43 HE21 0.14 -0.10 -0.09 -0.04 6.97 6.89 3md0A1 GLN 43 HE22 0.25 0.11 -0.33 -0.04 7.69 7.67 3md0A1 ALA 44 H 0.03 0.70 -0.09 -0.55 8.40 8.49 3md0A1 ALA 44 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 3md0A1 ALA 44 HB3 0.03 0.09 0.05 -0.04 1.41 1.53 3md0A1 GLN 45 H 0.02 0.60 -0.15 -0.55 8.47 8.40 3md0A1 GLN 45 HA 0.02 0.03 0.43 -0.75 4.36 4.08 3md0A1 GLN 45 HB2 0.01 0.10 0.16 -0.04 2.15 2.38 3md0A1 GLN 45 HB3 0.00 -0.05 -0.02 -0.04 2.02 1.91 3md0A1 GLN 45 HG2 0.01 0.12 -0.00 -0.04 2.40 2.49 3md0A1 GLN 45 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.28 3md0A1 GLN 45 HE21 0.05 0.00 -0.08 -0.04 6.97 6.90 3md0A1 GLN 45 HE22 0.03 0.12 -0.01 -0.04 7.69 7.78 3md0A1 GLN 46 H 0.01 0.29 -0.34 -0.55 8.47 7.88 3md0A1 GLN 46 HA 0.00 0.04 0.34 -0.75 4.36 3.99 3md0A1 GLN 46 HB2 0.01 0.06 0.16 -0.04 2.15 2.33 3md0A1 GLN 46 HB3 0.00 -0.06 0.02 -0.04 2.02 1.94 3md0A1 GLN 46 HG2 0.01 0.30 0.14 -0.04 2.40 2.80 3md0A1 GLN 46 HG3 0.00 -0.07 0.04 -0.04 2.39 2.32 3md0A1 GLN 46 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3md0A1 GLN 46 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 3md0A1 LEU 47 H 0.01 0.58 -0.17 -0.55 8.37 8.23 3md0A1 LEU 47 HA 0.00 0.01 0.47 -0.75 4.35 4.08 3md0A1 LEU 47 HB2 -0.00 -0.05 0.09 -0.04 1.64 1.64 3md0A1 LEU 47 HB3 0.00 0.19 0.18 -0.04 1.64 1.97 3md0A1 LEU 47 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 3md0A1 LEU 47 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3md0A1 LEU 47 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3md0A1 LEU 48 H 0.01 0.61 -0.07 -0.55 8.37 8.37 3md0A1 LEU 48 HA 0.02 0.02 0.36 -0.75 4.35 3.99 3md0A1 LEU 48 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3md0A1 LEU 48 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 3md0A1 LEU 48 HG 0.02 0.15 0.07 -0.04 1.64 1.85 3md0A1 LEU 48 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 3md0A1 LEU 48 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 3md0A1 LEU 49 H 0.01 0.57 -0.19 -0.55 8.37 8.21 3md0A1 LEU 49 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 3md0A1 LEU 49 HB2 0.01 0.14 0.15 -0.04 1.64 1.89 3md0A1 LEU 49 HB3 0.01 0.13 0.07 -0.04 1.64 1.80 3md0A1 LEU 49 HG 0.00 -0.00 -0.02 -0.04 1.64 1.58 3md0A1 LEU 49 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3md0A1 LEU 49 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 3md0A1 ARG 50 H 0.01 0.31 -0.42 -0.55 8.46 7.81 3md0A1 ARG 50 HA 0.01 0.02 0.51 -0.75 4.34 4.12 3md0A1 LEU 51 H 0.01 0.48 -0.05 -0.55 8.37 8.27 3md0A1 LEU 51 HA 0.01 0.09 0.57 -0.75 4.35 4.26 3md0A1 LEU 51 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 3md0A1 LEU 51 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 3md0A1 LEU 51 HG 0.01 0.03 -0.01 -0.04 1.64 1.62 3md0A1 LEU 51 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 3md0A1 LEU 51 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 3md0A1 LEU 52 H 0.02 0.52 -0.15 -0.55 8.37 8.21 3md0A1 LEU 52 HA 0.02 -0.05 0.30 -0.75 4.35 3.87 3md0A1 LEU 52 HB2 0.02 0.18 0.08 -0.04 1.64 1.88 3md0A1 LEU 52 HB3 0.02 0.06 0.03 -0.04 1.64 1.70 3md0A1 LEU 52 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 3md0A1 LEU 52 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.88 3md0A1 LEU 52 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3md0A1 PRO 53 HA 0.02 0.07 0.49 -0.51 4.44 4.51 3md0A1 PRO 53 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 3md0A1 PRO 53 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 3md0A1 PRO 53 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 3md0A1 PRO 53 HG3 0.01 -0.04 0.03 -0.04 2.03 1.98 3md0A1 PRO 53 HD2 0.01 0.33 -0.23 -0.04 3.68 3.75 3md0A1 PRO 53 HD3 0.01 0.19 -0.08 -0.04 3.65 3.73 3md0A1 ASP 54 H 0.02 0.37 -0.35 -0.55 8.40 7.88 3md0A1 ASP 54 HA 0.02 0.09 0.78 -0.75 4.63 4.76 3md0A1 ASP 54 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 3md0A1 ASP 54 HB3 0.02 0.05 0.25 -0.04 2.70 2.97 3md0A1 SER 55 H 0.03 0.35 -0.30 -0.55 8.46 7.99 3md0A1 SER 55 HA 0.04 0.12 0.56 -0.75 4.49 4.45 3md0A1 SER 55 HB2 0.03 -0.15 0.12 -0.04 3.95 3.92 3md0A1 SER 55 HB3 0.03 0.07 0.03 -0.04 3.93 4.01 3md0A1 GLY 56 H 0.05 0.11 0.04 -0.55 8.43 8.08 3md0A1 GLY 56 HA2 0.06 -0.04 0.29 -0.51 4.01 3.81 3md0A1 GLY 56 HA3 0.05 0.15 0.38 -0.51 4.01 4.08 3md0A1 ASN 57 H 0.06 0.20 -0.39 -0.55 8.53 7.86 3md0A1 ASN 57 HA 0.06 0.12 0.64 -0.75 4.76 4.82 3md0A1 ASN 57 HB2 0.05 0.13 -0.02 -0.04 2.88 3.00 3md0A1 ASN 57 HB3 0.05 0.01 0.23 -0.04 2.79 3.05 3md0A1 ASN 57 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 3md0A1 ASN 57 HD22 0.03 0.15 -0.13 -0.04 7.74 7.75 3md0A1 ALA 58 H 0.12 0.44 -0.18 -0.55 8.40 8.24 3md0A1 ALA 58 HA 0.16 0.28 0.79 -0.75 4.34 4.82 3md0A1 ALA 58 HB3 0.14 0.03 -0.32 -0.04 1.41 1.21 3md0A1 HIS 59 H 0.28 0.60 0.28 -0.55 8.41 9.03 3md0A1 HIS 59 HA 0.20 0.14 0.91 -0.75 4.63 5.13 3md0A1 HIS 59 HB2 0.12 0.05 0.05 -0.04 3.26 3.44 3md0A1 HIS 59 HB3 0.25 -0.04 0.15 -0.04 3.20 3.52 3md0A1 HIS 59 HD2 0.13 -0.01 -0.03 -0.04 6.97 7.01 3md0A1 HIS 59 HE1 -0.23 0.23 -0.15 -0.04 7.75 7.56 3md0A1 ARG 60 H 0.32 0.20 0.10 -0.55 8.46 8.53 3md0A1 ARG 60 HA 0.12 0.24 0.94 -0.75 4.34 4.89 3md0A1 ARG 60 HB2 0.08 -0.22 0.23 -0.04 1.90 1.95 3md0A1 ARG 60 HB3 0.06 0.12 0.05 -0.04 1.80 1.99 3md0A1 ARG 60 HG2 0.06 0.03 -0.10 -0.04 1.67 1.62 3md0A1 ARG 60 HG3 0.12 -0.07 -0.24 -0.04 1.67 1.45 3md0A1 ARG 60 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 3md0A1 ARG 60 HD3 0.00 0.22 -0.01 -0.04 3.22 3.38 3md0A1 VAL 61 H 0.07 0.87 0.40 -0.55 8.24 9.03 3md0A1 VAL 61 HA 0.01 0.22 1.06 -0.75 4.13 4.67 3md0A1 VAL 61 HB 0.08 -0.03 0.09 -0.04 2.12 2.22 3md0A1 VAL 61 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 3md0A1 VAL 61 HG23 -0.25 -0.01 -0.23 -0.04 0.95 0.42 3md0A1 GLY 62 H 0.04 0.54 0.33 -0.55 8.43 8.78 3md0A1 GLY 62 HA2 0.00 0.29 1.00 -0.51 4.01 4.79 3md0A1 GLY 62 HA3 0.10 0.00 0.29 -0.51 4.01 3.90 3md0A1 ILE 63 H -0.13 0.54 0.31 -0.55 8.25 8.43 3md0A1 ILE 63 HA -0.29 0.29 0.99 -0.75 4.18 4.42 3md0A1 ILE 63 HB -0.08 -0.06 -0.04 -0.04 1.89 1.68 3md0A1 ILE 63 HG12 -0.08 0.04 -0.15 -0.04 1.49 1.26 3md0A1 ILE 63 HG13 -0.07 0.02 -0.82 -0.04 1.21 0.29 3md0A1 ILE 63 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.65 3md0A1 ILE 63 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 3md0A1 THR 64 H -0.31 0.70 0.37 -0.55 8.28 8.49 3md0A1 THR 64 HA -0.07 0.05 0.63 -0.75 4.39 4.25 3md0A1 THR 64 HB -0.07 0.03 -0.16 -0.04 4.32 4.08 3md0A1 THR 64 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 3md0A1 GLY 65 H -0.01 0.19 0.18 -0.55 8.43 8.25 3md0A1 GLY 65 HA2 -0.00 0.07 0.38 -0.51 4.01 3.95 3md0A1 GLY 65 HA3 -0.02 0.19 0.71 -0.51 4.01 4.38 3md0A1 VAL 66 H -0.01 0.19 0.11 -0.55 8.24 7.99 3md0A1 VAL 66 HA 0.00 0.11 0.28 -0.75 4.13 3.76 3md0A1 VAL 66 HB -0.00 0.09 0.07 -0.04 2.12 2.24 3md0A1 VAL 66 HG13 0.00 0.06 -0.01 -0.04 0.97 0.97 3md0A1 VAL 66 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 3md0A1 PRO 67 HA -0.01 -0.05 0.51 -0.51 4.44 4.38 3md0A1 PRO 67 HB2 -0.00 0.04 0.09 -0.04 2.28 2.37 3md0A1 PRO 67 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 3md0A1 PRO 67 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 3md0A1 PRO 67 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 3md0A1 PRO 67 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 3md0A1 PRO 67 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 3md0A1 GLY 68 H -0.01 0.05 0.18 -0.55 8.43 8.10 3md0A1 GLY 68 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 3md0A1 GLY 68 HA3 -0.01 0.20 0.46 -0.51 4.01 4.15 3md0A1 VAL 69 H -0.01 0.70 -0.40 -0.55 8.24 7.99 3md0A1 VAL 69 HA -0.02 0.10 0.36 -0.75 4.13 3.82 3md0A1 VAL 69 HB -0.01 0.08 -0.03 -0.04 2.12 2.11 3md0A1 VAL 69 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.61 3md0A1 VAL 69 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 3md0A1 GLY 70 H -0.02 -0.08 -0.42 -0.55 8.43 7.37 3md0A1 GLY 70 HA2 -0.01 0.02 0.14 -0.51 4.01 3.64 3md0A1 GLY 70 HA3 -0.02 0.19 0.70 -0.51 4.01 4.37 3md0A1 LYS 71 H -0.02 0.09 -0.03 -0.55 8.42 7.91 3md0A1 LYS 71 HA -0.03 0.14 0.14 -0.75 4.32 3.81 3md0A1 LYS 71 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.80 3md0A1 LYS 71 HB3 -0.03 0.07 -0.12 -0.04 1.79 1.67 3md0A1 LYS 71 HG2 -0.04 0.07 -0.23 -0.04 1.46 1.21 3md0A1 LYS 71 HG3 -0.03 -0.02 -0.20 -0.04 1.46 1.17 3md0A1 LYS 71 HD2 -0.04 0.01 -0.17 -0.04 1.69 1.45 3md0A1 LYS 71 HD3 -0.03 -0.01 -0.26 -0.04 1.68 1.33 3md0A1 LYS 71 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.80 3md0A1 LYS 71 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 3md0A1 SER 72 H -0.02 0.07 -0.11 -0.55 8.46 7.86 3md0A1 SER 72 HA -0.02 0.12 0.21 -0.75 4.49 4.05 3md0A1 SER 72 HB2 -0.02 0.07 -0.04 -0.04 3.95 3.92 3md0A1 SER 72 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 3md0A1 THR 73 H -0.02 -0.01 -0.37 -0.55 8.28 7.34 3md0A1 THR 73 HA -0.01 0.13 0.50 -0.75 4.39 4.25 3md0A1 THR 73 HB -0.01 0.06 -0.06 -0.04 4.32 4.27 3md0A1 THR 73 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.03 3md0A1 ALA 74 H -0.02 0.51 -0.22 -0.55 8.40 8.13 3md0A1 ALA 74 HA -0.01 0.03 0.51 -0.75 4.34 4.11 3md0A1 ALA 74 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 3md0A1 ILE 75 H -0.02 0.54 -0.10 -0.55 8.25 8.12 3md0A1 ILE 75 HA -0.03 0.04 0.34 -0.75 4.18 3.78 3md0A1 ILE 75 HB -0.03 0.02 0.07 -0.04 1.89 1.91 3md0A1 ILE 75 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.37 3md0A1 ILE 75 HG13 -0.03 0.01 -0.06 -0.04 1.21 1.09 3md0A1 ILE 75 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 3md0A1 ILE 75 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.63 3md0A1 GLU 76 H -0.02 0.48 -0.14 -0.55 8.60 8.37 3md0A1 GLU 76 HA -0.02 0.04 0.42 -0.75 4.29 3.98 3md0A1 GLU 76 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.10 3md0A1 GLU 76 HB3 -0.01 0.13 0.18 -0.04 1.99 2.24 3md0A1 GLU 76 HG2 -0.00 0.07 -0.14 -0.04 2.34 2.22 3md0A1 GLU 76 HG3 -0.00 -0.00 -0.30 -0.04 2.34 1.99 3md0A1 ALA 77 H -0.01 0.41 -0.30 -0.55 8.40 7.95 3md0A1 ALA 77 HA -0.00 0.05 0.46 -0.75 4.34 4.09 3md0A1 ALA 77 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3md0A1 LEU 78 H -0.03 0.74 -0.02 -0.55 8.37 8.51 3md0A1 LEU 78 HA -0.04 -0.03 0.38 -0.75 4.35 3.91 3md0A1 LEU 78 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 3md0A1 LEU 78 HB3 -0.04 0.03 0.09 -0.04 1.64 1.68 3md0A1 LEU 78 HG -0.22 0.04 -0.24 -0.04 1.64 1.18 3md0A1 LEU 78 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3md0A1 LEU 78 HD23 0.19 -0.00 -0.13 -0.04 0.89 0.90 3md0A1 GLY 79 H -0.06 0.80 -0.11 -0.55 8.43 8.52 3md0A1 GLY 79 HA2 -0.12 -0.00 0.37 -0.51 4.01 3.74 3md0A1 GLY 79 HA3 -0.06 0.08 0.24 -0.51 4.01 3.76 3md0A1 MET 80 H -0.03 0.39 -0.31 -0.55 8.47 7.97 3md0A1 MET 80 HA -0.05 0.05 0.37 -0.75 4.52 4.13 3md0A1 MET 80 HB2 0.01 0.04 0.15 -0.04 2.15 2.30 3md0A1 MET 80 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 3md0A1 MET 80 HG2 0.00 0.13 -0.01 -0.04 2.63 2.71 3md0A1 MET 80 HG3 0.02 -0.06 -0.05 -0.04 2.56 2.43 3md0A1 MET 80 HE3 0.08 -0.01 0.01 -0.04 2.10 2.14 3md0A1 HIS 81 H 0.06 0.61 -0.03 -0.55 8.41 8.50 3md0A1 HIS 81 HA -0.05 -0.02 0.41 -0.75 4.63 4.22 3md0A1 HIS 81 HB2 -0.05 -0.06 0.08 -0.04 3.26 3.20 3md0A1 HIS 81 HB3 -0.13 0.21 0.18 -0.04 3.20 3.42 3md0A1 HIS 81 HD2 -0.28 0.05 -0.15 -0.04 6.97 6.55 3md0A1 HIS 81 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.72 3md0A1 LEU 82 H -0.15 0.54 -0.30 -0.55 8.37 7.92 3md0A1 LEU 82 HA -0.26 0.03 0.28 -0.75 4.35 3.64 3md0A1 LEU 82 HB2 -0.31 0.10 0.06 -0.04 1.64 1.45 3md0A1 LEU 82 HB3 -0.40 -0.04 -0.09 -0.04 1.64 1.07 3md0A1 LEU 82 HG -0.60 0.12 -0.05 -0.04 1.64 1.07 3md0A1 LEU 82 HD13 -1.36 -0.02 -0.14 -0.04 0.93 -0.63 3md0A1 LEU 82 HD23 -1.65 -0.01 -0.10 -0.04 0.89 -0.91 3md0A1 ILE 83 H -0.14 0.54 -0.04 -0.55 8.25 8.05 3md0A1 ILE 83 HA -0.14 0.30 0.48 -0.75 4.18 4.07 3md0A1 ILE 83 HB -0.20 0.07 0.18 -0.04 1.89 1.89 3md0A1 ILE 83 HG12 -0.26 0.06 -0.02 -0.04 1.49 1.22 3md0A1 ILE 83 HG13 -0.13 -0.05 -0.01 -0.04 1.21 0.97 3md0A1 ILE 83 HG23 -0.66 -0.02 -0.10 -0.04 0.93 0.11 3md0A1 ILE 83 HD13 -0.16 -0.02 -0.12 -0.04 0.88 0.54 3md0A1 GLU 84 H -0.12 0.53 -0.21 -0.55 8.60 8.25 3md0A1 GLU 84 HA -0.06 0.04 0.48 -0.75 4.29 4.00 3md0A1 GLU 84 HB2 -0.10 0.11 0.08 -0.04 2.09 2.14 3md0A1 GLU 84 HB3 -0.05 -0.08 0.11 -0.04 1.99 1.93 3md0A1 GLU 84 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3md0A1 GLU 84 HG3 -0.05 0.28 0.11 -0.04 2.34 2.64 3md0A1 ARG 85 H -0.13 0.28 -0.65 -0.55 8.46 7.41 3md0A1 ARG 85 HA -0.11 0.11 0.83 -0.75 4.34 4.41 3md0A1 ARG 85 HB2 -0.10 0.09 0.13 -0.04 1.90 1.98 3md0A1 ARG 85 HB3 -0.08 -0.07 0.14 -0.04 1.80 1.75 3md0A1 ARG 85 HG2 -0.10 -0.05 0.03 -0.04 1.67 1.51 3md0A1 ARG 85 HG3 -0.21 0.00 -0.18 -0.04 1.67 1.24 3md0A1 ARG 85 HD2 -0.83 0.07 -0.09 -0.04 3.22 2.33 3md0A1 ARG 85 HD3 -0.11 -0.06 -0.03 -0.04 3.22 2.98 3md0A1 GLY 86 H -0.13 0.39 -0.18 -0.55 8.43 7.96 3md0A1 GLY 86 HA2 -0.12 0.01 0.27 -0.51 4.01 3.66 3md0A1 GLY 86 HA3 -0.20 0.07 0.46 -0.51 4.01 3.84 3md0A1 HIS 87 H -0.14 0.32 -0.06 -0.55 8.41 7.99 3md0A1 HIS 87 HA -0.05 0.12 0.57 -0.75 4.63 4.52 3md0A1 HIS 87 HB2 -0.15 -0.09 -0.25 -0.04 3.26 2.74 3md0A1 HIS 87 HB3 -0.06 -0.04 -0.06 -0.04 3.20 2.99 3md0A1 HIS 87 HD2 -0.23 0.10 0.04 -0.04 6.97 6.84 3md0A1 HIS 87 HE1 0.16 -0.02 -0.05 -0.04 7.75 7.79 3md0A1 ARG 88 H 0.04 0.12 0.24 -0.55 8.46 8.31 3md0A1 ARG 88 HA -0.04 0.30 0.88 -0.75 4.34 4.73 3md0A1 ARG 88 HB2 -0.25 -0.05 0.23 -0.04 1.90 1.79 3md0A1 ARG 88 HB3 -0.59 0.07 0.03 -0.04 1.80 1.27 3md0A1 ARG 88 HG2 -0.15 0.01 -0.02 -0.04 1.67 1.46 3md0A1 ARG 88 HG3 -0.13 0.00 -0.03 -0.04 1.67 1.47 3md0A1 ARG 88 HD2 -0.17 -0.04 -0.00 -0.04 3.22 2.96 3md0A1 ARG 88 HD3 -0.30 0.15 -0.07 -0.04 3.22 2.96 3md0A1 VAL 89 H 0.18 0.68 0.31 -0.55 8.24 8.86 3md0A1 VAL 89 HA 0.15 0.25 0.72 -0.75 4.13 4.49 3md0A1 VAL 89 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 3md0A1 VAL 89 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.65 3md0A1 VAL 89 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 3md0A1 ALA 90 H 0.08 0.67 0.46 -0.55 8.40 9.06 3md0A1 ALA 90 HA -0.11 0.23 1.16 -0.75 4.34 4.87 3md0A1 ALA 90 HB3 -0.37 0.01 0.04 -0.04 1.41 1.05 3md0A1 VAL 91 H -0.09 0.82 0.40 -0.55 8.24 8.82 3md0A1 VAL 91 HA -0.04 0.29 1.09 -0.75 4.13 4.72 3md0A1 VAL 91 HB -0.07 -0.04 0.14 -0.04 2.12 2.11 3md0A1 VAL 91 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.72 3md0A1 VAL 91 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 3md0A1 LEU 92 H -0.04 0.85 0.43 -0.55 8.37 9.07 3md0A1 LEU 92 HA -0.06 0.30 1.01 -0.75 4.35 4.85 3md0A1 LEU 92 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.51 3md0A1 LEU 92 HB3 -0.03 0.04 0.01 -0.04 1.64 1.61 3md0A1 LEU 92 HG -0.04 -0.06 -0.33 -0.04 1.64 1.17 3md0A1 LEU 92 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 3md0A1 LEU 92 HD23 -0.03 0.05 -0.13 -0.04 0.89 0.74 3md0A1 ALA 93 H -0.04 0.35 0.19 -0.55 8.40 8.36 3md0A1 ALA 93 HA -0.02 0.19 1.07 -0.75 4.34 4.83 3md0A1 ALA 93 HB3 -0.03 -0.04 0.08 -0.04 1.41 1.37 3md0A1 VAL 94 H -0.01 0.80 0.28 -0.55 8.24 8.76 3md0A1 VAL 94 HA -0.01 0.25 0.71 -0.75 4.13 4.33 3md0A1 VAL 94 HB -0.00 0.01 -0.01 -0.04 2.12 2.08 3md0A1 VAL 94 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 3md0A1 VAL 94 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.67 3md0A1 ARG 111 HA -0.01 -0.05 0.19 -0.75 4.34 3.71 3md0A1 MET 112 H -0.02 0.22 -0.04 -0.55 8.47 8.08 3md0A1 MET 112 HA -0.01 0.11 0.78 -0.75 4.52 4.64 3md0A1 MET 112 HB2 -0.02 -0.07 0.11 -0.04 2.15 2.13 3md0A1 MET 112 HB3 -0.02 0.10 -0.01 -0.04 2.03 2.06 3md0A1 MET 112 HG2 -0.03 -0.03 -0.01 -0.04 2.63 2.52 3md0A1 MET 112 HG3 -0.03 0.04 0.05 -0.04 2.56 2.58 3md0A1 MET 112 HE3 -0.04 0.01 -0.09 -0.04 2.10 1.94 3md0A1 ALA 113 H -0.01 0.20 -0.01 -0.55 8.40 8.03 3md0A1 ALA 113 HA -0.01 0.15 0.35 -0.75 4.34 4.08 3md0A1 ALA 113 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 3md0A1 ARG 114 H 0.00 0.07 -0.01 -0.55 8.46 7.97 3md0A1 ARG 114 HA 0.01 0.13 0.38 -0.75 4.34 4.12 3md0A1 LEU 115 H 0.01 -0.00 -0.36 -0.55 8.37 7.47 3md0A1 LEU 115 HA 0.04 0.12 0.61 -0.75 4.35 4.36 3md0A1 LEU 115 HB2 -0.00 -0.05 0.06 -0.04 1.64 1.61 3md0A1 LEU 115 HB3 -0.00 0.09 0.04 -0.04 1.64 1.73 3md0A1 LEU 115 HG 0.00 0.05 -0.22 -0.04 1.64 1.44 3md0A1 LEU 115 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 3md0A1 LEU 115 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 3md0A1 ALA 116 H 0.01 0.24 -0.10 -0.55 8.40 8.00 3md0A1 ALA 116 HA 0.02 0.04 0.15 -0.75 4.34 3.79 3md0A1 ALA 116 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 3md0A1 VAL 117 H 0.04 0.10 -0.89 -0.55 8.24 6.95 3md0A1 VAL 117 HA 0.02 0.09 0.55 -0.75 4.13 4.04 3md0A1 VAL 117 HB 0.02 0.08 0.04 -0.04 2.12 2.22 3md0A1 VAL 117 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 3md0A1 VAL 117 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 3md0A1 HIS 118 H 0.15 0.49 0.00 -0.55 8.41 8.51 3md0A1 HIS 118 HA 0.01 0.08 0.33 -0.75 4.63 4.30 3md0A1 HIS 118 HB2 0.01 0.07 0.20 -0.04 3.26 3.51 3md0A1 HIS 118 HB3 0.03 -0.08 0.12 -0.04 3.20 3.23 3md0A1 HIS 118 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 3md0A1 HIS 118 HE1 -0.01 0.06 0.01 -0.04 7.75 7.76 3md0A1 PRO 119 HA 0.11 0.17 0.54 -0.51 4.44 4.74 3md0A1 PRO 119 HB2 0.06 0.03 0.03 -0.04 2.28 2.36 3md0A1 PRO 119 HB3 0.03 0.01 0.17 -0.04 2.02 2.19 3md0A1 PRO 119 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.03 3md0A1 PRO 119 HG3 -0.03 0.06 0.13 -0.04 2.03 2.15 3md0A1 PRO 119 HD2 -0.31 0.05 0.21 -0.04 3.68 3.59 3md0A1 PRO 119 HD3 -0.24 0.15 0.27 -0.04 3.65 3.79 3md0A1 ASN 120 H 0.51 -0.03 -0.42 -0.55 8.53 8.05 3md0A1 ASN 120 HA 0.01 0.29 0.95 -0.75 4.76 5.26 3md0A1 ASN 120 HB2 -0.17 -0.06 0.08 -0.04 2.88 2.70 3md0A1 ASN 120 HB3 -0.08 0.06 0.25 -0.04 2.79 2.98 3md0A1 ASN 120 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 3md0A1 ASN 120 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 3md0A1 ALA 121 H 0.18 0.41 -0.16 -0.55 8.40 8.29 3md0A1 ALA 121 HA 0.24 0.34 0.97 -0.75 4.34 5.13 3md0A1 ALA 121 HB3 0.07 -0.02 -0.04 -0.04 1.41 1.39 3md0A1 TYR 122 H 0.14 0.57 0.33 -0.55 8.29 8.78 3md0A1 TYR 122 HA 0.01 0.14 0.59 -0.75 4.56 4.54 3md0A1 TYR 122 HB2 -0.07 0.12 -0.12 -0.04 3.06 2.94 3md0A1 TYR 122 HB3 -0.63 -0.08 0.09 -0.04 2.98 2.31 3md0A1 TYR 122 HD2 -0.13 0.03 -0.05 -0.04 7.15 6.95 3md0A1 TYR 122 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.67 3md0A1 ILE 123 H -0.36 0.27 0.09 -0.55 8.25 7.70 3md0A1 ILE 123 HA -0.21 0.24 1.08 -0.75 4.18 4.54 3md0A1 ILE 123 HB -0.16 0.01 0.07 -0.04 1.89 1.77 3md0A1 ILE 123 HG12 -0.07 0.06 -0.12 -0.04 1.49 1.31 3md0A1 ILE 123 HG13 -0.06 -0.03 -0.05 -0.04 1.21 1.03 3md0A1 ILE 123 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.67 3md0A1 ILE 123 HD13 -0.05 0.01 -0.36 -0.04 0.88 0.44 3md0A1 ARG 124 H -0.21 0.59 0.26 -0.55 8.46 8.54 3md0A1 ARG 124 HA -0.21 0.17 0.79 -0.75 4.34 4.34 3md0A1 PRO 125 HA -0.05 0.03 0.60 -0.51 4.44 4.50 3md0A1 PRO 125 HB2 -0.03 0.00 -0.05 -0.04 2.28 2.16 3md0A1 PRO 125 HB3 -0.04 -0.00 0.02 -0.04 2.02 1.95 3md0A1 PRO 125 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 3md0A1 PRO 125 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 3md0A1 PRO 125 HD2 -0.07 0.13 0.21 -0.04 3.68 3.91 3md0A1 PRO 125 HD3 -0.10 0.17 0.11 -0.04 3.65 3.79 3md0A1 SER 126 H -0.03 0.08 0.08 -0.55 8.46 8.06 3md0A1 SER 126 HA -0.01 0.18 0.40 -0.75 4.49 4.30 3md0A1 SER 126 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 3md0A1 SER 126 HB3 -0.02 0.69 0.18 -0.04 3.93 4.74 3md0A1 THR 131 HA -0.01 -0.05 0.27 -0.75 4.39 3.83 3md0A1 THR 131 HB -0.01 0.06 0.08 -0.04 4.32 4.41 3md0A1 THR 131 HG23 0.01 0.03 0.10 -0.04 1.22 1.32 3md0A1 LEU 132 H -0.02 0.13 0.10 -0.55 8.37 8.04 3md0A1 LEU 132 HA 0.00 0.12 0.31 -0.75 4.35 4.03 3md0A1 LEU 132 HB2 -0.01 0.01 0.11 -0.04 1.64 1.70 3md0A1 LEU 132 HB3 -0.01 0.01 0.05 -0.04 1.64 1.64 3md0A1 LEU 132 HG 0.01 0.04 -0.10 -0.04 1.64 1.54 3md0A1 LEU 132 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 3md0A1 LEU 132 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 3md0A1 GLY 133 H 0.00 0.07 -0.17 -0.55 8.43 7.78 3md0A1 GLY 133 HA2 0.17 0.09 0.34 -0.51 4.01 4.10 3md0A1 GLY 133 HA3 0.06 0.06 0.25 -0.51 4.01 3.87 3md0A1 GLY 134 H 0.04 0.03 -0.17 -0.55 8.43 7.78 3md0A1 GLY 134 HA2 0.07 0.05 0.40 -0.51 4.01 4.02 3md0A1 GLY 134 HA3 0.04 0.11 0.25 -0.51 4.01 3.89 3md0A1 VAL 135 H 0.02 0.61 -0.14 -0.55 8.24 8.18 3md0A1 VAL 135 HA 0.01 0.06 0.31 -0.75 4.13 3.76 3md0A1 VAL 135 HB -0.01 -0.02 0.00 -0.04 2.12 2.05 3md0A1 VAL 135 HG13 0.01 0.03 -0.43 -0.04 0.97 0.54 3md0A1 VAL 135 HG23 -0.00 0.05 -0.10 -0.04 0.95 0.86 3md0A1 THR 136 H 0.03 0.51 -0.31 -0.55 8.28 7.95 3md0A1 THR 136 HA -0.13 -0.01 0.44 -0.75 4.39 3.94 3md0A1 THR 136 HB 0.09 0.11 0.19 -0.04 4.32 4.66 3md0A1 THR 136 HG23 -0.65 -0.01 -0.16 -0.04 1.22 0.36 3md0A1 ARG 137 H 0.20 0.64 0.03 -0.55 8.46 8.77 3md0A1 ARG 137 HA 0.37 -0.02 0.41 -0.75 4.34 4.34 3md0A1 ARG 137 HB2 0.49 -0.06 0.10 -0.04 1.90 2.39 3md0A1 ARG 137 HB3 0.19 0.18 0.22 -0.04 1.80 2.35 3md0A1 ARG 137 HG2 0.13 0.03 -0.04 -0.04 1.67 1.74 3md0A1 ARG 137 HG3 0.18 0.00 -0.19 -0.04 1.67 1.61 3md0A1 ARG 137 HD2 0.34 -0.03 0.00 -0.04 3.22 3.49 3md0A1 ARG 137 HD3 0.13 -0.05 -0.01 -0.04 3.22 3.25 3md0A1 ALA 138 H 0.05 0.57 -0.16 -0.55 8.40 8.32 3md0A1 ALA 138 HA 0.04 0.09 0.24 -0.75 4.34 3.95 3md0A1 ALA 138 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 3md0A1 THR 139 H -0.03 0.60 -0.16 -0.55 8.28 8.15 3md0A1 THR 139 HA -0.03 -0.02 0.45 -0.75 4.39 4.04 3md0A1 THR 139 HB -0.10 0.07 0.13 -0.04 4.32 4.37 3md0A1 THR 139 HG23 -0.05 -0.04 -0.18 -0.04 1.22 0.91 3md0A1 ARG 140 H -0.15 0.79 -0.08 -0.55 8.46 8.46 3md0A1 ARG 140 HA -0.15 -0.01 0.26 -0.75 4.34 3.69 3md0A1 ARG 140 HB2 -0.25 0.11 0.14 -0.04 1.90 1.85 3md0A1 ARG 140 HB3 -0.25 -0.06 -0.07 -0.04 1.80 1.38 3md0A1 ARG 140 HG2 -0.42 -0.01 0.00 -0.04 1.67 1.20 3md0A1 ARG 140 HG3 -0.57 0.10 -0.01 -0.04 1.67 1.16 3md0A1 ARG 140 HD2 -2.45 -0.06 -0.12 -0.04 3.22 0.55 3md0A1 ARG 140 HD3 -1.18 -0.02 -0.06 -0.04 3.22 1.91 3md0A1 GLU 141 H -0.00 0.62 -0.18 -0.55 8.60 8.50 3md0A1 GLU 141 HA 0.03 -0.01 0.53 -0.75 4.29 4.09 3md0A1 GLU 141 HB2 0.04 0.13 0.08 -0.04 2.09 2.31 3md0A1 GLU 141 HB3 0.04 -0.08 0.02 -0.04 1.99 1.93 3md0A1 GLU 141 HG2 0.11 -0.09 -0.01 -0.04 2.34 2.30 3md0A1 GLU 141 HG3 0.13 0.22 0.07 -0.04 2.34 2.72 3md0A1 THR 142 H -0.00 0.72 -0.09 -0.55 8.28 8.36 3md0A1 THR 142 HA 0.00 -0.04 0.47 -0.75 4.39 4.07 3md0A1 THR 142 HB -0.01 0.10 0.10 -0.04 4.32 4.46 3md0A1 THR 142 HG23 0.02 -0.04 -0.07 -0.04 1.22 1.08 3md0A1 VAL 143 H -0.02 0.53 -0.33 -0.55 8.24 7.87 3md0A1 VAL 143 HA -0.01 -0.03 0.28 -0.75 4.13 3.61 3md0A1 VAL 143 HB -0.03 0.24 0.09 -0.04 2.12 2.38 3md0A1 VAL 143 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 3md0A1 VAL 143 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.81 3md0A1 VAL 144 H 0.00 0.37 -0.21 -0.55 8.24 7.86 3md0A1 VAL 144 HA 0.02 -0.02 0.35 -0.75 4.13 3.73 3md0A1 VAL 144 HB 0.02 0.17 0.12 -0.04 2.12 2.39 3md0A1 VAL 144 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 3md0A1 VAL 144 HG23 0.02 0.03 0.05 -0.04 0.95 1.00 3md0A1 LEU 145 H 0.01 0.40 -0.27 -0.55 8.37 7.96 3md0A1 LEU 145 HA 0.01 0.01 0.32 -0.75 4.35 3.94 3md0A1 LEU 145 HB2 -0.01 0.14 0.11 -0.04 1.64 1.84 3md0A1 LEU 145 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 3md0A1 LEU 145 HG 0.01 0.26 -0.00 -0.04 1.64 1.86 3md0A1 LEU 145 HD13 -0.00 -0.03 -0.23 -0.04 0.93 0.63 3md0A1 LEU 145 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 3md0A1 LEU 146 H -0.00 0.59 -0.12 -0.55 8.37 8.29 3md0A1 LEU 146 HA 0.06 -0.01 0.24 -0.75 4.35 3.89 3md0A1 LEU 146 HB2 -0.00 0.10 0.06 -0.04 1.64 1.75 3md0A1 LEU 146 HB3 -0.10 -0.06 -0.07 -0.04 1.64 1.37 3md0A1 LEU 146 HG -0.06 0.15 -0.00 -0.04 1.64 1.69 3md0A1 LEU 146 HD13 -0.07 -0.04 -0.19 -0.04 0.93 0.59 3md0A1 LEU 146 HD23 -0.37 -0.02 -0.10 -0.04 0.89 0.36 3md0A1 GLU 147 H 0.06 0.56 -0.24 -0.55 8.60 8.44 3md0A1 GLU 147 HA 0.13 0.27 0.44 -0.75 4.29 4.37 3md0A1 GLU 147 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 3md0A1 GLU 147 HB3 0.07 -0.13 0.01 -0.04 1.99 1.89 3md0A1 GLU 147 HG2 0.10 0.09 -0.16 -0.04 2.34 2.33 3md0A1 GLU 147 HG3 0.07 0.09 -0.07 -0.04 2.34 2.39 3md0A1 ALA 148 H 0.05 0.46 -0.20 -0.55 8.40 8.17 3md0A1 ALA 148 HA 0.03 0.26 0.43 -0.75 4.34 4.30 3md0A1 ALA 148 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 3md0A1 ALA 149 H 0.08 0.42 -0.28 -0.55 8.40 8.07 3md0A1 ALA 149 HA 0.02 0.30 0.45 -0.75 4.34 4.35 3md0A1 ALA 149 HB3 0.11 -0.07 0.07 -0.04 1.41 1.49 3md0A1 GLY 150 H 0.05 0.37 -0.73 -0.55 8.43 7.58 3md0A1 GLY 150 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 3md0A1 GLY 150 HA3 -0.10 0.07 0.56 -0.51 4.01 4.04 3md0A1 PHE 151 H 0.21 0.37 -0.18 -0.55 8.34 8.19 3md0A1 PHE 151 HA 0.03 0.00 0.55 -0.75 4.62 4.44 3md0A1 PHE 151 HB2 0.02 0.06 -0.15 -0.04 3.15 3.04 3md0A1 PHE 151 HB3 0.04 -0.08 -0.15 -0.04 3.06 2.82 3md0A1 PHE 151 HD2 -0.00 0.06 -0.48 -0.04 7.28 6.82 3md0A1 PHE 151 HE2 -0.03 0.01 -0.31 -0.04 7.38 7.00 3md0A1 PHE 151 HZ 0.03 0.04 -0.28 -0.04 7.32 7.07 3md0A1 ASP 152 H 0.13 0.23 0.39 -0.55 8.40 8.61 3md0A1 ASP 152 HA 0.14 0.31 0.96 -0.75 4.63 5.27 3md0A1 ASP 152 HB2 0.14 0.00 0.24 -0.04 2.71 3.05 3md0A1 ASP 152 HB3 0.08 0.16 0.07 -0.04 2.70 2.98 3md0A1 VAL 153 H 0.17 0.45 0.18 -0.55 8.24 8.49 3md0A1 VAL 153 HA 0.18 0.21 0.95 -0.75 4.13 4.72 3md0A1 VAL 153 HB -0.05 -0.05 0.00 -0.04 2.12 1.99 3md0A1 VAL 153 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.65 3md0A1 VAL 153 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 3md0A1 ILE 154 H 0.14 0.64 0.20 -0.55 8.25 8.68 3md0A1 ILE 154 HA 0.04 0.19 1.05 -0.75 4.18 4.71 3md0A1 ILE 154 HB 0.07 -0.10 0.08 -0.04 1.89 1.89 3md0A1 ILE 154 HG12 0.12 -0.08 -0.42 -0.04 1.49 1.06 3md0A1 ILE 154 HG13 0.07 0.02 -0.22 -0.04 1.21 1.05 3md0A1 ILE 154 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.68 3md0A1 ILE 154 HD13 0.07 0.05 -0.28 -0.04 0.88 0.68 3md0A1 LEU 155 H 0.00 0.96 0.39 -0.55 8.37 9.18 3md0A1 LEU 155 HA 0.03 0.27 1.03 -0.75 4.35 4.93 3md0A1 LEU 155 HB2 -0.02 -0.02 0.20 -0.04 1.64 1.76 3md0A1 LEU 155 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.52 3md0A1 LEU 155 HG -0.02 0.08 -0.17 -0.04 1.64 1.48 3md0A1 LEU 155 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 3md0A1 LEU 155 HD23 0.08 0.02 -0.18 -0.04 0.89 0.77 3md0A1 ILE 156 H 0.00 0.76 0.35 -0.55 8.25 8.81 3md0A1 ILE 156 HA -0.02 0.29 1.16 -0.75 4.18 4.85 3md0A1 ILE 156 HB 0.02 -0.02 0.04 -0.04 1.89 1.88 3md0A1 ILE 156 HG12 -0.02 0.00 -0.22 -0.04 1.49 1.21 3md0A1 ILE 156 HG13 0.00 -0.09 -0.64 -0.04 1.21 0.44 3md0A1 ILE 156 HG23 -0.01 -0.02 -0.32 -0.04 0.93 0.54 3md0A1 ILE 156 HD13 -0.01 0.01 -0.21 -0.04 0.88 0.62 3md0A1 GLU 157 H -0.02 0.83 0.37 -0.55 8.60 9.23 3md0A1 GLU 157 HA -0.03 0.25 0.85 -0.75 4.29 4.60 3md0A1 GLU 157 HB2 -0.03 0.02 0.05 -0.04 2.09 2.08 3md0A1 GLU 157 HB3 -0.02 0.01 0.21 -0.04 1.99 2.15 3md0A1 GLU 157 HG2 -0.02 -0.15 -0.17 -0.04 2.34 1.96 3md0A1 GLU 157 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.26 3md0A1 THR 158 H -0.01 0.57 0.29 -0.55 8.28 8.59 3md0A1 THR 158 HA 0.02 0.06 0.71 -0.75 4.39 4.42 3md0A1 THR 158 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 3md0A1 THR 158 HG23 0.12 0.05 -0.03 -0.04 1.22 1.32 3md0A1 GLY 162 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 3md0A1 GLY 162 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 3md0A1 GLN 163 H -0.00 0.19 0.13 -0.55 8.47 8.24 3md0A1 GLN 163 HA -0.00 0.16 0.72 -0.75 4.36 4.48 3md0A1 GLN 163 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 3md0A1 GLN 163 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3md0A1 GLN 163 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 3md0A1 GLN 163 HG3 -0.01 -0.09 0.16 -0.04 2.39 2.41 3md0A1 GLN 163 HE21 -0.01 0.05 0.02 -0.04 6.97 6.99 3md0A1 GLN 163 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.66 3md0A1 SER 164 H 0.01 0.34 -0.09 -0.55 8.46 8.17 3md0A1 SER 164 HA -0.01 0.07 0.37 -0.75 4.49 4.17 3md0A1 SER 164 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 3md0A1 SER 164 HB3 0.02 0.11 0.39 -0.04 3.93 4.40 3md0A1 GLU 165 H 0.02 0.14 -0.33 -0.55 8.60 7.88 3md0A1 GLU 165 HA 0.13 0.08 0.46 -0.75 4.29 4.21 3md0A1 GLU 165 HB2 0.01 0.01 0.00 -0.04 2.09 2.07 3md0A1 GLU 165 HB3 0.08 0.06 -0.08 -0.04 1.99 2.01 3md0A1 GLU 165 HG2 0.16 0.00 -0.02 -0.04 2.34 2.44 3md0A1 GLU 165 HG3 0.13 -0.03 -0.03 -0.04 2.34 2.38 3md0A1 VAL 166 H -0.06 0.15 -0.12 -0.55 8.24 7.66 3md0A1 VAL 166 HA -0.19 0.10 0.41 -0.75 4.13 3.70 3md0A1 VAL 166 HB -0.04 0.10 0.12 -0.04 2.12 2.25 3md0A1 VAL 166 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 3md0A1 VAL 166 HG23 -0.06 -0.00 -0.00 -0.04 0.95 0.84 3md0A1 ALA 167 H -0.05 0.25 -0.23 -0.55 8.40 7.83 3md0A1 ALA 167 HA -0.07 0.07 0.29 -0.75 4.34 3.88 3md0A1 ALA 167 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 3md0A1 VAL 168 H -0.03 0.35 -0.25 -0.55 8.24 7.77 3md0A1 VAL 168 HA -0.03 0.10 0.41 -0.75 4.13 3.86 3md0A1 VAL 168 HB 0.21 0.02 0.07 -0.04 2.12 2.38 3md0A1 VAL 168 HG13 0.20 0.00 -0.19 -0.04 0.97 0.93 3md0A1 VAL 168 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 3md0A1 ALA 169 H -0.29 0.62 -0.08 -0.55 8.40 8.10 3md0A1 ALA 169 HA -0.16 -0.05 0.40 -0.75 4.34 3.78 3md0A1 ALA 169 HB3 -0.70 0.00 0.07 -0.04 1.41 0.75 3md0A1 ASN 170 H -0.13 0.48 -0.37 -0.55 8.53 7.96 3md0A1 ASN 170 HA -0.07 0.07 0.40 -0.75 4.76 4.41 3md0A1 ASN 170 HB2 -0.08 0.10 0.06 -0.04 2.88 2.92 3md0A1 ASN 170 HB3 -0.04 -0.05 0.08 -0.04 2.79 2.74 3md0A1 ASN 170 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.85 3md0A1 ASN 170 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 3md0A1 MET 171 H -0.07 0.43 -0.64 -0.55 8.47 7.64 3md0A1 MET 171 HA -0.12 0.21 0.94 -0.75 4.52 4.80 3md0A1 MET 171 HB2 -0.19 -0.05 0.09 -0.04 2.15 1.95 3md0A1 MET 171 HB3 -0.23 0.03 -0.14 -0.04 2.03 1.65 3md0A1 MET 171 HG2 -0.07 0.10 -0.04 -0.04 2.63 2.58 3md0A1 MET 171 HG3 -0.07 -0.05 -0.16 -0.04 2.56 2.24 3md0A1 MET 171 HE3 -0.23 -0.00 -0.19 -0.04 2.10 1.63 3md0A1 VAL 172 H -0.02 0.40 -0.09 -0.55 8.24 7.98 3md0A1 VAL 172 HA 0.02 0.12 0.80 -0.75 4.13 4.32 3md0A1 VAL 172 HB 0.08 -0.02 -0.34 -0.04 2.12 1.80 3md0A1 VAL 172 HG13 0.06 0.04 -0.39 -0.04 0.97 0.63 3md0A1 VAL 172 HG23 0.17 -0.02 -0.27 -0.04 0.95 0.79 3md0A1 ASP 173 H 0.10 0.53 0.30 -0.55 8.40 8.78 3md0A1 ASP 173 HA -0.09 0.16 0.78 -0.75 4.63 4.73 3md0A1 ASP 173 HB2 0.36 0.02 0.12 -0.04 2.71 3.17 3md0A1 ASP 173 HB3 -0.06 -0.03 0.12 -0.04 2.70 2.69 3md0A1 THR 174 H 0.12 0.34 0.19 -0.55 8.28 8.38 3md0A1 THR 174 HA -0.01 0.17 0.82 -0.75 4.39 4.61 3md0A1 THR 174 HB -0.07 -0.06 0.10 -0.04 4.32 4.24 3md0A1 THR 174 HG23 -0.30 -0.01 -0.18 -0.04 1.22 0.69 3md0A1 PHE 175 H 0.09 0.24 0.13 -0.55 8.34 8.24 3md0A1 PHE 175 HA -0.03 0.09 0.91 -0.75 4.62 4.84 3md0A1 PHE 175 HB2 -0.02 0.10 -0.01 -0.04 3.15 3.18 3md0A1 PHE 175 HB3 -0.01 0.14 0.12 -0.04 3.06 3.26 3md0A1 PHE 175 HD2 -0.01 0.01 -0.38 -0.04 7.28 6.86 3md0A1 PHE 175 HE2 -0.01 -0.04 -0.18 -0.04 7.38 7.11 3md0A1 PHE 175 HZ -0.01 -0.14 -0.09 -0.04 7.32 7.04 3md0A1 VAL 176 H -0.43 0.77 0.23 -0.55 8.24 8.25 3md0A1 VAL 176 HA -0.12 0.23 0.94 -0.75 4.13 4.43 3md0A1 VAL 176 HB -0.17 0.01 0.18 -0.04 2.12 2.10 3md0A1 VAL 176 HG13 -0.07 -0.03 -0.29 -0.04 0.97 0.54 3md0A1 VAL 176 HG23 -0.09 0.02 -0.16 -0.04 0.95 0.68 3md0A1 LEU 177 H -0.07 0.75 0.33 -0.55 8.37 8.83 3md0A1 LEU 177 HA -0.14 0.12 0.93 -0.75 4.35 4.50 3md0A1 LEU 177 HB2 0.04 0.01 -0.10 -0.04 1.64 1.55 3md0A1 LEU 177 HB3 0.02 0.07 0.15 -0.04 1.64 1.83 3md0A1 LEU 177 HG 0.00 -0.02 -0.38 -0.04 1.64 1.20 3md0A1 LEU 177 HD13 0.02 0.00 -0.13 -0.04 0.93 0.79 3md0A1 LEU 177 HD23 0.06 0.00 -0.17 -0.04 0.89 0.74 3md0A1 LEU 178 H -0.07 0.67 0.32 -0.55 8.37 8.75 3md0A1 LEU 178 HA -0.03 0.26 1.00 -0.75 4.35 4.82 3md0A1 LEU 178 HB2 -0.05 0.12 0.16 -0.04 1.64 1.83 3md0A1 LEU 178 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.50 3md0A1 LEU 178 HG -0.03 0.00 -0.08 -0.04 1.64 1.49 3md0A1 LEU 178 HD13 -0.06 0.01 -0.25 -0.04 0.93 0.60 3md0A1 LEU 178 HD23 -0.03 -0.03 -0.25 -0.04 0.89 0.54 3md0A1 THR 179 H -0.02 0.69 0.44 -0.55 8.28 8.84 3md0A1 THR 179 HA -0.01 0.17 0.89 -0.75 4.39 4.68 3md0A1 THR 179 HB -0.01 0.20 0.14 -0.04 4.32 4.61 3md0A1 THR 179 HG23 0.00 0.01 -0.36 -0.04 1.22 0.82 3md0A1 LEU 180 H -0.02 0.47 0.36 -0.55 8.37 8.63 3md0A1 LEU 180 HA -0.04 0.18 0.72 -0.75 4.35 4.46 3md0A1 LEU 180 HB2 -0.04 0.06 0.12 -0.04 1.64 1.75 3md0A1 LEU 180 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.48 3md0A1 LEU 180 HG -0.02 -0.01 -0.01 -0.04 1.64 1.56 3md0A1 LEU 180 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.88 3md0A1 LEU 180 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 3md0A1 ALA 181 H -0.06 0.41 0.14 -0.55 8.40 8.34 3md0A1 ALA 181 HA -0.04 0.09 0.49 -0.75 4.34 4.13 3md0A1 ALA 181 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 3md0A1 ARG 182 H -0.06 0.41 -0.74 -0.55 8.46 7.51 3md0A1 ARG 182 HA -0.12 0.13 0.90 -0.75 4.34 4.49 3md0A1 ARG 182 HB2 -0.08 -0.01 -0.10 -0.04 1.90 1.67 3md0A1 ARG 182 HB3 -0.09 0.10 -0.08 -0.04 1.80 1.69 3md0A1 ARG 182 HG2 -0.19 -0.09 -0.35 -0.04 1.67 1.01 3md0A1 ARG 182 HG3 -0.16 0.04 -0.10 -0.04 1.67 1.41 3md0A1 ARG 182 HD2 -0.47 0.22 -0.11 -0.04 3.22 2.82 3md0A1 ARG 182 HD3 -0.80 -0.01 -0.08 -0.04 3.22 2.28 3md0A1 THR 183 H -0.04 0.17 0.06 -0.55 8.28 7.93 3md0A1 THR 183 HA -0.01 -0.00 0.40 -0.75 4.39 4.02 3md0A1 THR 183 HB -0.00 0.01 0.13 -0.04 4.32 4.42 3md0A1 THR 183 HG23 0.00 0.01 -0.01 -0.04 1.22 1.19 3md0A1 GLY 184 H -0.01 0.13 0.20 -0.55 8.43 8.20 3md0A1 GLY 184 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 3md0A1 GLY 184 HA3 -0.01 0.12 0.47 -0.51 4.01 4.08 3md0A1 ASP 185 H -0.02 0.62 -0.32 -0.55 8.40 8.13 3md0A1 ASP 185 HA -0.01 0.19 0.88 -0.75 4.63 4.94 3md0A1 ASP 185 HB2 -0.03 0.04 -0.15 -0.04 2.71 2.53 3md0A1 ASP 185 HB3 -0.03 -0.05 0.10 -0.04 2.70 2.68 3md0A1 GLN 186 H -0.01 0.12 0.08 -0.55 8.47 8.11 3md0A1 GLN 186 HA -0.02 0.09 0.43 -0.75 4.36 4.11 3md0A1 GLN 186 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 3md0A1 GLN 186 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 3md0A1 GLN 186 HG2 -0.01 0.06 -0.03 -0.04 2.40 2.38 3md0A1 GLN 186 HG3 -0.02 0.09 0.08 -0.04 2.39 2.50 3md0A1 GLN 186 HE21 -0.01 -0.13 0.12 -0.04 6.97 6.91 3md0A1 GLN 186 HE22 -0.01 0.51 0.21 -0.04 7.69 8.36 3md0A1 LEU 187 H -0.00 0.08 -0.29 -0.55 8.37 7.61 3md0A1 LEU 187 HA 0.00 0.20 0.65 -0.75 4.35 4.46 3md0A1 LEU 187 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 3md0A1 LEU 187 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 3md0A1 LEU 187 HG 0.01 -0.11 -0.11 -0.04 1.64 1.39 3md0A1 LEU 187 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3md0A1 LEU 187 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 3md0A1 GLN 188 H -0.01 0.36 -0.32 -0.55 8.47 7.96 3md0A1 GLN 188 HA -0.00 -0.03 0.45 -0.75 4.36 4.03 3md0A1 GLN 188 HB2 -0.01 0.11 0.18 -0.04 2.15 2.39 3md0A1 GLN 188 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 3md0A1 GLN 188 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.26 3md0A1 GLN 188 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 3md0A1 GLN 188 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 3md0A1 GLN 188 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 3md0A1 GLY 189 H 0.00 0.13 0.22 -0.55 8.43 8.24 3md0A1 GLY 189 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 3md0A1 GLY 189 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 3md0A1 ILE 190 H 0.01 0.58 -0.19 -0.55 8.25 8.10 3md0A1 ILE 190 HA 0.02 0.01 0.57 -0.75 4.18 4.02 3md0A1 ILE 190 HB 0.02 0.14 0.13 -0.04 1.89 2.14 3md0A1 ILE 190 HG12 0.01 0.10 -0.15 -0.04 1.49 1.40 3md0A1 ILE 190 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 3md0A1 ILE 190 HG23 0.04 0.02 -0.13 -0.04 0.93 0.81 3md0A1 ILE 190 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 3md0A1 LYS 191 H 0.02 0.10 0.17 -0.55 8.42 8.15 3md0A1 LYS 191 HA 0.01 0.05 0.50 -0.75 4.32 4.14 3md0A1 LYS 192 H 0.01 0.11 0.19 -0.55 8.42 8.18 3md0A1 LYS 192 HA 0.02 0.05 0.56 -0.75 4.32 4.20 3md0A1 LYS 192 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 3md0A1 LYS 192 HB3 0.01 0.05 0.13 -0.04 1.79 1.93 3md0A1 LYS 192 HG2 0.01 -0.02 0.13 -0.04 1.46 1.54 3md0A1 LYS 192 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 3md0A1 LYS 192 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 3md0A1 LYS 192 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3md0A1 LYS 192 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 3md0A1 LYS 192 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3md0A1 GLY 193 H 0.01 0.12 0.11 -0.55 8.43 8.13 3md0A1 GLY 193 HA2 0.01 0.05 0.35 -0.51 4.01 3.92 3md0A1 GLY 193 HA3 0.01 0.26 0.77 -0.51 4.01 4.54 3md0A1 VAL 194 H 0.03 0.47 -0.38 -0.55 8.24 7.81 3md0A1 VAL 194 HA 0.04 0.08 0.16 -0.75 4.13 3.66 3md0A1 VAL 194 HB 0.06 0.09 0.06 -0.04 2.12 2.28 3md0A1 VAL 194 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 3md0A1 VAL 194 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 3md0A1 LEU 195 H 0.05 0.03 -0.26 -0.55 8.37 7.65 3md0A1 LEU 195 HA 0.09 0.06 0.22 -0.75 4.35 3.96 3md0A1 LEU 195 HB2 0.05 -0.04 0.02 -0.04 1.64 1.63 3md0A1 LEU 195 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 3md0A1 LEU 195 HG 0.10 0.12 -0.24 -0.04 1.64 1.57 3md0A1 LEU 195 HD13 0.06 0.00 -0.05 -0.04 0.93 0.91 3md0A1 LEU 195 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.80 3md0A1 GLU 196 H 0.05 0.21 -0.38 -0.55 8.60 7.93 3md0A1 GLU 196 HA 0.14 0.17 0.44 -0.75 4.29 4.29 3md0A1 GLU 196 HB2 0.01 0.06 0.07 -0.04 2.09 2.20 3md0A1 GLU 196 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 3md0A1 GLU 196 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 3md0A1 GLU 196 HG3 -0.04 0.08 -0.02 -0.04 2.34 2.31 3md0A1 LEU 197 H 0.08 0.40 -0.41 -0.55 8.37 7.88 3md0A1 LEU 197 HA -0.01 0.12 0.58 -0.75 4.35 4.29 3md0A1 LEU 197 HB2 0.00 0.09 0.02 -0.04 1.64 1.72 3md0A1 LEU 197 HB3 -0.49 -0.06 -0.03 -0.04 1.64 1.02 3md0A1 LEU 197 HG -0.05 0.06 -0.10 -0.04 1.64 1.51 3md0A1 LEU 197 HD13 -0.21 -0.03 -0.21 -0.04 0.93 0.43 3md0A1 LEU 197 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 3md0A1 ALA 198 H 0.18 0.23 -0.28 -0.55 8.40 7.99 3md0A1 ALA 198 HA 0.35 0.01 0.20 -0.75 4.34 4.15 3md0A1 ALA 198 HB3 0.13 0.02 -0.03 -0.04 1.41 1.49 3md0A1 ASP 199 H 0.12 0.35 0.39 -0.55 8.40 8.72 3md0A1 ASP 199 HA 0.17 0.19 0.82 -0.75 4.63 5.05 3md0A1 ASP 199 HB2 -0.29 -0.09 0.12 -0.04 2.71 2.42 3md0A1 ASP 199 HB3 -0.67 0.01 0.13 -0.04 2.70 2.13 3md0A1 ILE 200 H 0.04 0.33 0.16 -0.55 8.25 8.23 3md0A1 ILE 200 HA 0.08 0.30 0.75 -0.75 4.18 4.57 3md0A1 ILE 200 HB -0.02 -0.13 -0.08 -0.04 1.89 1.63 3md0A1 ILE 200 HG12 0.26 0.23 -0.23 -0.04 1.49 1.71 3md0A1 ILE 200 HG13 -0.05 -0.11 -0.50 -0.04 1.21 0.51 3md0A1 ILE 200 HG23 0.03 0.00 -0.16 -0.04 0.93 0.77 3md0A1 ILE 200 HD13 -0.01 -0.00 -0.26 -0.04 0.88 0.57 3md0A1 VAL 201 H 0.01 0.72 0.24 -0.55 8.24 8.66 3md0A1 VAL 201 HA -0.00 0.20 1.06 -0.75 4.13 4.63 3md0A1 VAL 201 HB -0.00 0.03 0.05 -0.04 2.12 2.16 3md0A1 VAL 201 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.72 3md0A1 VAL 201 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 3md0A1 VAL 202 H -0.02 0.90 0.33 -0.55 8.24 8.91 3md0A1 VAL 202 HA -0.01 0.21 1.06 -0.75 4.13 4.64 3md0A1 VAL 202 HB -0.02 -0.02 -0.01 -0.04 2.12 2.02 3md0A1 VAL 202 HG13 -0.01 -0.03 -0.46 -0.04 0.97 0.43 3md0A1 VAL 202 HG23 -0.01 0.00 -0.31 -0.04 0.95 0.59 3md0A1 VAL 203 H -0.01 0.82 0.23 -0.55 8.24 8.73 3md0A1 VAL 203 HA -0.02 0.04 0.38 -0.75 4.13 3.78 3md0A1 VAL 203 HB -0.01 0.16 0.25 -0.04 2.12 2.48 3md0A1 VAL 203 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 3md0A1 VAL 203 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 3md0A1 ASN 204 H -0.02 0.76 0.29 -0.55 8.53 9.01 3md0A1 ASN 204 HA -0.01 0.14 0.92 -0.75 4.76 5.05 3md0A1 ASN 204 HB2 -0.02 0.00 -0.03 -0.04 2.88 2.79 3md0A1 ASN 204 HB3 -0.02 0.23 0.13 -0.04 2.79 3.09 3md0A1 ASN 204 HD21 -0.01 -0.20 0.09 -0.04 7.03 6.86 3md0A1 ASN 204 HD22 -0.02 0.76 0.22 -0.04 7.74 8.67 3md0A1 LYS 205 H -0.01 -0.03 0.20 -0.55 8.42 8.02 3md0A1 LYS 205 HA -0.02 -0.13 0.39 -0.75 4.32 3.82 3md0A1 LYS 205 HB2 -0.03 0.12 0.32 -0.04 1.87 2.24 3md0A1 LYS 205 HB3 -0.01 -0.04 0.22 -0.04 1.79 1.93 3md0A1 LYS 205 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 3md0A1 LYS 205 HG3 -0.02 -0.07 -0.31 -0.04 1.46 1.03 3md0A1 LYS 205 HD2 -0.02 0.14 -0.05 -0.04 1.69 1.72 3md0A1 LYS 205 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 3md0A1 LYS 205 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3md0A1 LYS 205 HE3 -0.01 -0.09 -0.02 -0.04 2.99 2.83 3md0A1 ALA 206 H -0.02 0.64 0.04 -0.55 8.40 8.52 3md0A1 ALA 206 HA -0.03 0.19 0.64 -0.75 4.34 4.39 3md0A1 ALA 206 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 3md0A1 ASP 207 H -0.09 0.63 -0.24 -0.55 8.40 8.16 3md0A1 ASP 207 HA -0.76 0.19 0.55 -0.75 4.63 3.85 3md0A1 ASP 207 HB2 -0.09 -0.10 0.11 -0.04 2.71 2.58 3md0A1 ASP 207 HB3 -0.08 0.05 -0.11 -0.04 2.70 2.52 3md0A1 GLY 208 H -0.14 0.16 0.10 -0.55 8.43 8.01 3md0A1 GLY 208 HA2 -0.04 0.10 0.35 -0.51 4.01 3.90 3md0A1 GLY 208 HA3 -0.08 0.04 0.45 -0.51 4.01 3.91 3md0A1 GLU 209 H -0.22 0.18 0.25 -0.55 8.60 8.27 3md0A1 GLU 209 HA -0.13 0.12 0.49 -0.75 4.29 4.01 3md0A1 HIS 210 H -0.18 0.52 -0.35 -0.55 8.41 7.85 3md0A1 HIS 210 HA -0.01 0.13 0.97 -0.75 4.63 4.96 3md0A1 HIS 210 HB2 -0.07 0.16 0.20 -0.04 3.26 3.52 3md0A1 HIS 210 HB3 -0.03 -0.03 0.20 -0.04 3.20 3.30 3md0A1 HIS 210 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 3md0A1 HIS 210 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 3md0A1 HIS 211 H 0.04 0.27 -0.28 -0.55 8.41 7.89 3md0A1 HIS 211 HA 0.03 0.15 0.40 -0.75 4.63 4.45 3md0A1 HIS 211 HB2 0.00 0.01 0.06 -0.04 3.26 3.29 3md0A1 HIS 211 HB3 0.01 0.04 -0.07 -0.04 3.20 3.14 3md0A1 HIS 211 HD2 0.01 0.03 -0.00 -0.04 6.97 6.97 3md0A1 HIS 211 HE1 -0.00 -0.03 0.04 -0.04 7.75 7.72 3md0A1 LYS 212 H 0.10 0.14 -0.03 -0.55 8.42 8.08 3md0A1 LYS 212 HA 0.06 0.14 0.47 -0.75 4.32 4.24 3md0A1 GLU 213 H 0.08 0.11 -0.13 -0.55 8.60 8.11 3md0A1 GLU 213 HA 0.04 0.05 0.48 -0.75 4.29 4.11 3md0A1 GLU 213 HB2 0.12 0.03 0.15 -0.04 2.09 2.35 3md0A1 GLU 213 HB3 0.11 0.14 0.11 -0.04 1.99 2.31 3md0A1 GLU 213 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 3md0A1 GLU 213 HG3 0.03 0.00 0.11 -0.04 2.34 2.44 3md0A1 ALA 214 H 0.06 0.46 -0.34 -0.55 8.40 8.03 3md0A1 ALA 214 HA 0.00 0.00 0.37 -0.75 4.34 3.96 3md0A1 ALA 214 HB3 0.03 0.07 0.13 -0.04 1.41 1.60 3md0A1 ARG 215 H 0.04 0.37 -0.35 -0.55 8.46 7.97 3md0A1 ARG 215 HA 0.02 0.05 0.35 -0.75 4.34 4.00 3md0A1 LEU 216 H 0.02 0.38 -0.16 -0.55 8.37 8.06 3md0A1 LEU 216 HA 0.01 0.08 0.42 -0.75 4.35 4.10 3md0A1 LEU 216 HB2 0.01 0.09 0.16 -0.04 1.64 1.85 3md0A1 LEU 216 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 3md0A1 LEU 216 HG 0.02 0.10 0.02 -0.04 1.64 1.74 3md0A1 LEU 216 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 3md0A1 LEU 216 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3md0A1 ALA 217 H 0.00 0.56 -0.20 -0.55 8.40 8.22 3md0A1 ALA 217 HA -0.01 -0.06 0.34 -0.75 4.34 3.86 3md0A1 ALA 217 HB3 -0.01 0.03 -0.19 -0.04 1.41 1.19 3md0A1 ALA 218 H -0.00 0.46 -0.29 -0.55 8.40 8.02 3md0A1 ALA 218 HA -0.01 0.02 0.40 -0.75 4.34 3.99 3md0A1 ALA 218 HB3 -0.00 0.07 0.01 -0.04 1.41 1.44 3md0A1 ARG 219 H -0.00 0.40 -0.18 -0.55 8.46 8.13 3md0A1 ARG 219 HA -0.01 0.05 0.35 -0.75 4.34 3.97 3md0A1 GLU 220 H -0.00 0.55 -0.19 -0.55 8.60 8.41 3md0A1 GLU 220 HA -0.00 0.05 0.59 -0.75 4.29 4.17 3md0A1 GLU 220 HB2 -0.00 0.12 0.20 -0.04 2.09 2.37 3md0A1 GLU 220 HB3 0.00 -0.06 0.04 -0.04 1.99 1.92 3md0A1 GLU 220 HG2 0.00 0.01 0.07 -0.04 2.34 2.37 3md0A1 GLU 220 HG3 0.00 0.20 0.09 -0.04 2.34 2.59 3md0A1 LEU 221 H -0.00 0.43 -0.20 -0.55 8.37 8.04 3md0A1 LEU 221 HA 0.01 -0.02 0.39 -0.75 4.35 3.98 3md0A1 LEU 221 HB2 -0.00 0.12 0.17 -0.04 1.64 1.89 3md0A1 LEU 221 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 3md0A1 LEU 221 HG 0.00 -0.04 0.01 -0.04 1.64 1.57 3md0A1 LEU 221 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 3md0A1 LEU 221 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3md0A1 SER 222 H -0.01 0.69 0.02 -0.55 8.46 8.61 3md0A1 SER 222 HA -0.02 0.07 0.45 -0.75 4.49 4.24 3md0A1 SER 222 HB2 -0.02 0.06 0.12 -0.04 3.95 4.08 3md0A1 SER 222 HB3 -0.03 -0.00 -0.03 -0.04 3.93 3.83 3md0A1 ALA 223 H -0.00 0.44 -0.35 -0.55 8.40 7.94 3md0A1 ALA 223 HA 0.00 0.02 0.33 -0.75 4.34 3.94 3md0A1 ALA 223 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3md0A1 ALA 224 H 0.01 0.42 -0.15 -0.55 8.40 8.13 3md0A1 ALA 224 HA 0.02 0.01 0.42 -0.75 4.34 4.03 3md0A1 ALA 224 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 3md0A1 ILE 225 H 0.04 0.59 -0.08 -0.55 8.25 8.25 3md0A1 ILE 225 HA 0.18 -0.02 0.40 -0.75 4.18 3.98 3md0A1 ILE 225 HB 0.02 0.05 0.13 -0.04 1.89 2.04 3md0A1 ILE 225 HG12 0.07 0.08 -0.04 -0.04 1.49 1.56 3md0A1 ILE 225 HG13 0.12 -0.12 -0.05 -0.04 1.21 1.12 3md0A1 ILE 225 HG23 -0.04 0.09 -0.16 -0.04 0.93 0.77 3md0A1 ILE 225 HD13 0.02 0.05 -0.17 -0.04 0.88 0.74 3md0A1 ARG 226 H 0.03 0.56 -0.24 -0.55 8.46 8.26 3md0A1 ARG 226 HA 0.05 0.09 0.40 -0.75 4.34 4.12 3md0A1 ARG 226 HB2 0.01 0.17 0.16 -0.04 1.90 2.20 3md0A1 ARG 226 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.68 3md0A1 ARG 226 HG2 -0.00 0.01 0.02 -0.04 1.67 1.66 3md0A1 ARG 226 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.60 3md0A1 ARG 226 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3md0A1 ARG 226 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 3md0A1 LEU 227 H 0.03 0.33 -0.18 -0.55 8.37 8.01 3md0A1 LEU 227 HA 0.01 0.07 0.69 -0.75 4.35 4.37 3md0A1 LEU 227 HB2 0.01 0.05 0.12 -0.04 1.64 1.77 3md0A1 LEU 227 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 3md0A1 LEU 227 HG 0.01 0.23 0.07 -0.04 1.64 1.90 3md0A1 LEU 227 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.85 3md0A1 LEU 227 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 3md0A1 ILE 228 H 0.04 0.44 -0.12 -0.55 8.25 8.06 3md0A1 ILE 228 HA -0.09 0.02 0.55 -0.75 4.18 3.91 3md0A1 ILE 228 HB 0.01 0.09 0.07 -0.04 1.89 2.02 3md0A1 ILE 228 HG12 -0.04 -0.09 -0.01 -0.04 1.49 1.31 3md0A1 ILE 228 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.11 3md0A1 ILE 228 HG23 -0.35 -0.03 0.00 -0.04 0.93 0.52 3md0A1 ILE 228 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.68 3md0A1 TYR 229 H 0.15 0.39 -0.34 -0.55 8.29 7.94 3md0A1 TYR 229 HA 0.01 0.12 0.82 -0.75 4.56 4.76 3md0A1 TYR 229 HB2 -0.01 0.12 0.15 -0.04 3.06 3.27 3md0A1 TYR 229 HB3 0.00 -0.16 0.19 -0.04 2.98 2.97 3md0A1 TYR 229 HD2 0.02 0.05 0.04 -0.04 7.15 7.22 3md0A1 TYR 229 HE2 0.05 -0.04 0.00 -0.04 6.85 6.82 3md0A1 PRO 230 HA 0.04 0.25 0.31 -0.51 4.44 4.52 3md0A1 PRO 230 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 3md0A1 PRO 230 HB3 0.01 0.10 0.15 -0.04 2.02 2.24 3md0A1 PRO 230 HG2 0.01 -0.07 0.01 -0.04 2.03 1.93 3md0A1 PRO 230 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 3md0A1 PRO 230 HD2 -0.00 0.02 -0.09 -0.04 3.68 3.56 3md0A1 PRO 230 HD3 -0.02 0.25 -0.41 -0.04 3.65 3.42 3md0A1 ARG 231 H 0.04 0.07 -0.25 -0.55 8.46 7.77 3md0A1 ARG 231 HA 0.03 0.28 0.88 -0.75 4.34 4.77 3md0A1 ARG 231 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 3md0A1 ARG 231 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 3md0A1 ARG 231 HG2 0.01 0.15 -0.21 -0.04 1.67 1.58 3md0A1 ARG 231 HG3 0.01 -0.05 -0.23 -0.04 1.67 1.36 3md0A1 ARG 231 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3md0A1 ARG 231 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3md0A1 GLU 232 H 0.09 0.35 -0.26 -0.55 8.60 8.23 3md0A1 GLU 232 HA 0.09 -0.04 0.47 -0.75 4.29 4.06 3md0A1 GLU 232 HB2 0.24 0.01 0.05 -0.04 2.09 2.35 3md0A1 GLU 232 HB3 0.09 0.17 0.04 -0.04 1.99 2.26 3md0A1 GLU 232 HG2 0.01 0.20 -0.51 -0.04 2.34 2.00 3md0A1 GLU 232 HG3 0.04 -0.06 -0.61 -0.04 2.34 1.67 3md0A1 ALA 233 H 0.06 0.01 0.18 -0.55 8.40 8.11 3md0A1 ALA 233 HA 0.02 0.28 0.93 -0.75 4.34 4.82 3md0A1 ALA 233 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3md0A1 LEU 234 H 0.09 -0.05 0.07 -0.55 8.37 7.93 3md0A1 LEU 234 HA 0.10 0.19 0.63 -0.75 4.35 4.52 3md0A1 LEU 234 HB2 0.08 -0.03 0.08 -0.04 1.64 1.74 3md0A1 LEU 234 HB3 0.14 -0.04 0.12 -0.04 1.64 1.83 3md0A1 LEU 234 HG 0.16 0.03 -0.26 -0.04 1.64 1.54 3md0A1 LEU 234 HD13 0.07 0.04 0.01 -0.04 0.93 1.01 3md0A1 LEU 234 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.87 3md0A1 TRP 235 H 0.21 0.07 -0.04 -0.55 7.97 7.66 3md0A1 TRP 235 HA -0.01 0.16 0.66 -0.75 4.62 4.67 3md0A1 TRP 235 HB2 0.04 0.02 -0.20 -0.04 3.23 3.06 3md0A1 TRP 235 HB3 0.05 -0.03 0.08 -0.04 3.23 3.28 3md0A1 TRP 235 HD1 -0.03 -0.02 -0.11 -0.04 7.22 7.02 3md0A1 TRP 235 HE1 -0.12 0.62 0.12 -0.04 10.20 10.78 3md0A1 TRP 235 HE3 0.03 0.07 0.04 -0.04 7.59 7.69 3md0A1 TRP 235 HZ2 -0.04 -0.03 -0.02 -0.04 7.44 7.31 3md0A1 TRP 235 HZ3 0.01 -0.03 -0.17 -0.04 7.13 6.90 3md0A1 TRP 235 HH2 0.01 -0.04 -0.03 -0.04 7.19 7.08 3md0A1 ARG 236 H -0.41 0.17 -0.08 -0.55 8.46 7.59 3md0A1 ARG 236 HA -0.49 0.19 0.79 -0.75 4.34 4.08 3md0A1 ARG 236 HB2 -0.16 0.00 -0.05 -0.04 1.90 1.65 3md0A1 ARG 236 HB3 -0.30 -0.05 0.03 -0.04 1.80 1.44 3md0A1 ARG 236 HG2 -0.29 0.08 -0.18 -0.04 1.67 1.24 3md0A1 ARG 236 HG3 -0.09 0.07 -0.01 -0.04 1.67 1.61 3md0A1 ARG 236 HD2 -0.14 -0.08 -0.10 -0.04 3.22 2.85 3md0A1 ARG 236 HD3 -0.08 -0.05 -0.19 -0.04 3.22 2.85 3md0A1 PRO 237 HA -0.17 0.29 0.40 -0.51 4.44 4.45 3md0A1 PRO 237 HB2 -0.15 -0.14 0.01 -0.04 2.28 1.97 3md0A1 PRO 237 HB3 -0.02 -0.05 -0.28 -0.04 2.02 1.63 3md0A1 PRO 237 HG2 -0.33 -0.01 0.05 -0.04 2.03 1.70 3md0A1 PRO 237 HG3 -0.04 0.18 0.11 -0.04 2.03 2.24 3md0A1 PRO 237 HD2 -1.42 0.02 0.21 -0.04 3.68 2.45 3md0A1 PRO 237 HD3 -0.42 0.28 0.13 -0.04 3.65 3.60 3md0A1 PRO 238 HA -0.19 0.08 0.63 -0.51 4.44 4.45 3md0A1 PRO 238 HB2 -0.10 -0.05 -0.04 -0.04 2.28 2.05 3md0A1 PRO 238 HB3 -0.26 0.03 0.12 -0.04 2.02 1.87 3md0A1 PRO 238 HG2 0.05 -0.09 0.06 -0.04 2.03 2.01 3md0A1 PRO 238 HG3 -0.25 0.03 0.07 -0.04 2.03 1.84 3md0A1 PRO 238 HD2 0.09 0.29 0.35 -0.04 3.68 4.36 3md0A1 PRO 238 HD3 -0.99 0.22 0.18 -0.04 3.65 3.02 3md0A1 VAL 239 H -0.07 0.19 0.16 -0.55 8.24 7.96 3md0A1 VAL 239 HA -0.02 0.31 0.96 -0.75 4.13 4.63 3md0A1 VAL 239 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 3md0A1 VAL 239 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3md0A1 VAL 239 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 3md0A1 LEU 240 H -0.01 0.71 0.39 -0.55 8.37 8.91 3md0A1 LEU 240 HA -0.01 0.16 0.91 -0.75 4.35 4.66 3md0A1 LEU 240 HB2 0.00 -0.06 -0.04 -0.04 1.64 1.50 3md0A1 LEU 240 HB3 0.00 0.01 0.08 -0.04 1.64 1.70 3md0A1 LEU 240 HG 0.00 0.06 -0.20 -0.04 1.64 1.46 3md0A1 LEU 240 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3md0A1 LEU 240 HD23 -0.00 0.03 -0.23 -0.04 0.89 0.64 3md0A1 THR 241 H 0.00 0.16 0.20 -0.55 8.28 8.09 3md0A1 THR 241 HA 0.00 0.29 0.98 -0.75 4.39 4.91 3md0A1 THR 241 HB 0.02 -0.02 0.10 -0.04 4.32 4.37 3md0A1 THR 241 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 3md0A1 MET 242 H 0.00 0.47 0.31 -0.55 8.47 8.71 3md0A1 MET 242 HA 0.01 0.14 0.69 -0.75 4.52 4.60 3md0A1 MET 242 HB2 -0.00 0.11 -0.45 -0.04 2.15 1.77 3md0A1 MET 242 HB3 -0.01 -0.03 -0.16 -0.04 2.03 1.79 3md0A1 MET 242 HG2 -0.01 -0.26 -0.22 -0.04 2.63 2.11 3md0A1 MET 242 HG3 -0.00 0.13 -0.05 -0.04 2.56 2.59 3md0A1 MET 242 HE3 -0.01 -0.02 -0.13 -0.04 2.10 1.89 3md0A1 SER 243 H 0.01 0.86 0.11 -0.55 8.46 8.89 3md0A1 SER 243 HA -0.01 -0.06 0.71 -0.75 4.49 4.38 3md0A1 SER 243 HB2 0.00 0.23 -0.22 -0.04 3.95 3.92 3md0A1 SER 243 HB3 0.02 0.03 0.13 -0.04 3.93 4.08 3md0A1 ALA 244 H -0.01 0.16 0.02 -0.55 8.40 8.03 3md0A1 ALA 244 HA -0.01 0.11 0.23 -0.75 4.34 3.92 3md0A1 ALA 244 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 3md0A1 VAL 245 H -0.00 -0.04 -0.31 -0.55 8.24 7.34 3md0A1 VAL 245 HA -0.00 0.22 0.69 -0.75 4.13 4.28 3md0A1 VAL 245 HB -0.00 -0.03 0.03 -0.04 2.12 2.07 3md0A1 VAL 245 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 3md0A1 VAL 245 HG23 -0.00 0.03 0.02 -0.04 0.95 0.96 3md0A1 GLU 246 H 0.00 0.01 -0.20 -0.55 8.60 7.87 3md0A1 GLU 246 HA 0.01 0.22 0.73 -0.75 4.29 4.50 3md0A1 GLU 246 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 3md0A1 GLU 246 HB3 0.03 0.06 0.15 -0.04 1.99 2.19 3md0A1 GLU 246 HG2 0.01 0.10 -0.04 -0.04 2.34 2.37 3md0A1 GLU 246 HG3 0.01 -0.14 -0.06 -0.04 2.34 2.10 3md0A1 GLY 247 H 0.00 0.13 -0.67 -0.55 8.43 7.35 3md0A1 GLY 247 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 3md0A1 GLY 247 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 3md0A1 ARG 248 H 0.01 0.49 -0.16 -0.55 8.46 8.24 3md0A1 ARG 248 HA 0.01 0.23 1.03 -0.75 4.34 4.86 3md0A1 GLY 249 H 0.00 0.22 0.14 -0.55 8.43 8.24 3md0A1 GLY 249 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 3md0A1 GLY 249 HA3 0.00 0.22 0.58 -0.51 4.01 4.31 3md0A1 LEU 250 H -0.04 0.20 -0.40 -0.55 8.37 7.59 3md0A1 LEU 250 HA -0.03 0.14 0.40 -0.75 4.35 4.10 3md0A1 LEU 250 HB2 -0.12 0.06 -0.08 -0.04 1.64 1.46 3md0A1 LEU 250 HB3 -0.13 0.08 -0.12 -0.04 1.64 1.42 3md0A1 LEU 250 HG -0.03 -0.09 -0.21 -0.04 1.64 1.27 3md0A1 LEU 250 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 3md0A1 LEU 250 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3md0A1 ALA 251 H -0.13 0.07 -0.10 -0.55 8.40 7.69 3md0A1 ALA 251 HA -0.51 0.17 0.40 -0.75 4.34 3.65 3md0A1 ALA 251 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 3md0A1 GLU 252 H -0.01 -0.02 -0.28 -0.55 8.60 7.75 3md0A1 GLU 252 HA 0.05 0.11 0.42 -0.75 4.29 4.11 3md0A1 GLU 252 HB2 0.02 0.05 0.05 -0.04 2.09 2.16 3md0A1 GLU 252 HB3 0.02 0.07 -0.02 -0.04 1.99 2.03 3md0A1 GLU 252 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 3md0A1 GLU 252 HG3 0.03 0.06 0.00 -0.04 2.34 2.40 3md0A1 LEU 253 H 0.02 0.40 -0.28 -0.55 8.37 7.96 3md0A1 LEU 253 HA 0.03 0.06 0.50 -0.75 4.35 4.19 3md0A1 LEU 253 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 3md0A1 LEU 253 HB3 0.05 0.05 0.13 -0.04 1.64 1.82 3md0A1 LEU 253 HG 0.12 0.04 -0.40 -0.04 1.64 1.36 3md0A1 LEU 253 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 3md0A1 LEU 253 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 3md0A1 TRP 254 H 0.20 0.53 -0.18 -0.55 7.97 7.98 3md0A1 TRP 254 HA -0.02 0.04 0.49 -0.75 4.62 4.38 3md0A1 TRP 254 HB2 -0.01 0.02 0.07 -0.04 3.23 3.28 3md0A1 TRP 254 HB3 0.08 0.06 0.08 -0.04 3.23 3.41 3md0A1 TRP 254 HD1 0.11 0.03 -0.18 -0.04 7.22 7.14 3md0A1 TRP 254 HE1 -0.04 0.06 -0.07 -0.04 10.20 10.11 3md0A1 TRP 254 HE3 -0.07 -0.04 -0.09 -0.04 7.59 7.35 3md0A1 TRP 254 HZ2 -0.16 0.07 -0.05 -0.04 7.44 7.26 3md0A1 TRP 254 HZ3 -0.15 -0.01 -0.11 -0.04 7.13 6.82 3md0A1 TRP 254 HH2 -0.21 0.07 -0.08 -0.04 7.19 6.92 3md0A1 ASP 255 H 0.16 0.63 -0.06 -0.55 8.40 8.58 3md0A1 ASP 255 HA 0.06 0.03 0.39 -0.75 4.63 4.36 3md0A1 ASP 255 HB2 0.06 0.10 0.12 -0.04 2.71 2.96 3md0A1 ASP 255 HB3 0.06 -0.02 0.01 -0.04 2.70 2.71 3md0A1 THR 256 H 0.02 0.41 -0.47 -0.55 8.28 7.69 3md0A1 THR 256 HA 0.13 0.02 0.40 -0.75 4.39 4.18 3md0A1 THR 256 HB 0.05 0.08 0.11 -0.04 4.32 4.52 3md0A1 THR 256 HG23 0.23 -0.01 -0.03 -0.04 1.22 1.36 3md0A1 VAL 257 H -0.22 0.41 -0.14 -0.55 8.24 7.74 3md0A1 VAL 257 HA -0.22 0.02 0.34 -0.75 4.13 3.52 3md0A1 VAL 257 HB -1.24 0.12 0.19 -0.04 2.12 1.14 3md0A1 VAL 257 HG13 -1.04 -0.01 -0.15 -0.04 0.97 -0.27 3md0A1 VAL 257 HG23 -0.22 0.05 -0.06 -0.04 0.95 0.68 3md0A1 GLU 258 H -0.53 0.68 -0.07 -0.55 8.60 8.13 3md0A1 GLU 258 HA -0.17 0.01 0.37 -0.75 4.29 3.75 3md0A1 GLU 258 HB2 -0.10 0.08 0.11 -0.04 2.09 2.14 3md0A1 GLU 258 HB3 -0.05 -0.04 -0.03 -0.04 1.99 1.83 3md0A1 GLU 258 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 3md0A1 GLU 258 HG3 -0.61 0.11 0.00 -0.04 2.34 1.80 3md0A1 ARG 259 H -0.04 0.59 -0.16 -0.55 8.46 8.30 3md0A1 ARG 259 HA 0.01 -0.05 0.53 -0.75 4.34 4.07 3md0A1 ARG 259 HB2 0.10 0.08 0.15 -0.04 1.90 2.19 3md0A1 ARG 259 HB3 0.27 0.13 0.16 -0.04 1.80 2.32 3md0A1 ARG 259 HG2 0.25 -0.01 0.00 -0.04 1.67 1.87 3md0A1 ARG 259 HG3 0.41 -0.01 -0.05 -0.04 1.67 1.98 3md0A1 ARG 259 HD2 0.08 -0.05 0.08 -0.04 3.22 3.29 3md0A1 ARG 259 HD3 0.09 -0.01 0.03 -0.04 3.22 3.28 3md0A1 HIS 260 H -0.12 0.64 -0.18 -0.55 8.41 8.20 3md0A1 HIS 260 HA -1.94 0.01 0.42 -0.75 4.63 2.37 3md0A1 HIS 260 HB2 -0.76 0.04 0.11 -0.04 3.26 2.62 3md0A1 HIS 260 HB3 -0.39 0.21 0.19 -0.04 3.20 3.17 3md0A1 HIS 260 HD2 -2.87 0.00 0.04 -0.04 6.97 4.10 3md0A1 HIS 260 HE1 -0.14 0.48 0.26 -0.04 7.75 8.31 3md0A1 ARG 261 H -0.21 0.44 -0.18 -0.55 8.46 7.96 3md0A1 ARG 261 HA -0.38 0.01 0.54 -0.75 4.34 3.75 3md0A1 ARG 261 HB2 -0.42 0.01 0.09 -0.04 1.90 1.54 3md0A1 ARG 261 HB3 -0.28 0.20 0.16 -0.04 1.80 1.83 3md0A1 ARG 261 HG2 -0.62 -0.07 -0.19 -0.04 1.67 0.75 3md0A1 ARG 261 HG3 -1.14 -0.03 0.05 -0.04 1.67 0.50 3md0A1 ARG 261 HD2 -0.43 0.01 -0.01 -0.04 3.22 2.75 3md0A1 ARG 261 HD3 -0.35 -0.00 -0.07 -0.04 3.22 2.76 3md0A1 GLN 262 H -0.17 0.50 -0.03 -0.55 8.47 8.22 3md0A1 GLN 262 HA -0.16 0.02 0.59 -0.75 4.36 4.06 3md0A1 GLN 262 HB2 -0.04 0.04 0.13 -0.04 2.15 2.25 3md0A1 GLN 262 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 3md0A1 GLN 262 HG2 -0.08 -0.04 0.02 -0.04 2.40 2.25 3md0A1 GLN 262 HG3 -0.10 0.38 0.10 -0.04 2.39 2.72 3md0A1 GLN 262 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3md0A1 GLN 262 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 3md0A1 VAL 263 H -0.09 0.72 -0.02 -0.55 8.24 8.29 3md0A1 VAL 263 HA 0.01 -0.01 0.43 -0.75 4.13 3.81 3md0A1 VAL 263 HB -0.03 0.14 0.19 -0.04 2.12 2.38 3md0A1 VAL 263 HG13 0.22 0.01 -0.10 -0.04 0.97 1.06 3md0A1 VAL 263 HG23 0.26 -0.00 0.08 -0.04 0.95 1.25 3md0A1 LEU 264 H -0.29 0.59 -0.11 -0.55 8.37 8.02 3md0A1 LEU 264 HA -0.08 0.04 0.40 -0.75 4.35 3.96 3md0A1 LEU 264 HB2 -0.33 0.20 0.16 -0.04 1.64 1.62 3md0A1 LEU 264 HB3 -0.05 -0.16 -0.10 -0.04 1.64 1.29 3md0A1 LEU 264 HG -0.11 -0.10 -0.03 -0.04 1.64 1.36 3md0A1 LEU 264 HD13 -0.34 0.04 -0.05 -0.04 0.93 0.53 3md0A1 LEU 264 HD23 -0.39 0.02 -0.03 -0.04 0.89 0.45 3md0A1 THR 265 H -0.17 0.68 -0.08 -0.55 8.28 8.17 3md0A1 THR 265 HA -0.03 -0.18 0.57 -0.75 4.39 3.98 3md0A1 THR 265 HB -0.16 0.11 0.24 -0.04 4.32 4.47 3md0A1 THR 265 HG23 -0.11 -0.02 -0.04 -0.04 1.22 1.01 3md0A1 GLY 266 H -0.06 0.75 -0.02 -0.55 8.43 8.55 3md0A1 GLY 266 HA2 -0.02 -0.02 0.45 -0.51 4.01 3.91 3md0A1 GLY 266 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 3md0A1 ALA 267 H -0.01 0.28 -0.51 -0.55 8.40 7.61 3md0A1 ALA 267 HA 0.01 0.17 0.89 -0.75 4.34 4.65 3md0A1 ALA 267 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 3md0A1 GLY 268 H -0.00 0.53 -0.09 -0.55 8.43 8.32 3md0A1 GLY 268 HA2 0.01 -0.01 0.41 -0.51 4.01 3.92 3md0A1 GLY 268 HA3 0.01 0.09 0.50 -0.51 4.01 4.10 3md0A1 GLU 269 H 0.01 0.54 -0.11 -0.55 8.60 8.50 3md0A1 GLU 269 HA 0.00 0.13 0.59 -0.75 4.29 4.25 3md0A1 GLU 269 HB2 -0.02 0.02 0.05 -0.04 2.09 2.11 3md0A1 GLU 269 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.98 3md0A1 GLU 269 HG2 0.01 0.10 -0.12 -0.04 2.34 2.29 3md0A1 GLU 269 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.29 3md0A1 PHE 270 H 0.11 0.18 -0.28 -0.55 8.34 7.79 3md0A1 PHE 270 HA -0.12 0.17 0.42 -0.75 4.62 4.34 3md0A1 PHE 270 HB2 -0.18 -0.02 -0.06 -0.04 3.15 2.84 3md0A1 PHE 270 HB3 -0.11 -0.03 0.06 -0.04 3.06 2.94 3md0A1 PHE 270 HD2 -0.19 -0.02 -0.08 -0.04 7.28 6.96 3md0A1 PHE 270 HE2 -0.25 0.04 0.02 -0.04 7.38 7.14 3md0A1 PHE 270 HZ -0.19 0.07 0.09 -0.04 7.32 7.24 3md0A1 ASP 271 H 0.15 0.12 -0.07 -0.55 8.40 8.04 3md0A1 ASP 271 HA -0.02 0.14 0.60 -0.75 4.63 4.59 3md0A1 ASP 271 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 3md0A1 ASP 271 HB3 0.03 0.02 0.01 -0.04 2.70 2.73 3md0A1 ALA 272 H 0.01 0.23 -0.24 -0.55 8.40 7.85 3md0A1 ALA 272 HA -0.00 0.00 0.40 -0.75 4.34 3.99 3md0A1 ALA 272 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 3md0A1 ARG 273 H -0.09 0.37 -0.52 -0.55 8.46 7.66 3md0A1 ARG 273 HA -0.04 0.04 0.59 -0.75 4.34 4.17 3md0A1 ARG 274 H -0.20 0.40 -0.02 -0.55 8.46 8.09 3md0A1 ARG 274 HA -0.10 0.08 0.47 -0.75 4.34 4.03 3md0A1 ARG 274 HB2 -0.11 0.08 0.22 -0.04 1.90 2.05 3md0A1 ARG 274 HB3 -0.07 -0.03 -0.02 -0.04 1.80 1.63 3md0A1 ARG 274 HG2 -0.21 -0.01 0.00 -0.04 1.67 1.41 3md0A1 ARG 274 HG3 -0.46 0.14 0.12 -0.04 1.67 1.43 3md0A1 ARG 274 HD2 -0.16 -0.03 0.02 -0.04 3.22 3.00 3md0A1 ARG 274 HD3 -0.07 -0.02 0.02 -0.04 3.22 3.11 3md0A1 ARG 275 H -0.03 0.67 -0.05 -0.55 8.46 8.50 3md0A1 ARG 275 HA 0.01 0.03 0.49 -0.75 4.34 4.12 3md0A1 ARG 275 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 3md0A1 ARG 275 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 3md0A1 ARG 275 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 3md0A1 ARG 275 HG3 -0.00 0.22 0.05 -0.04 1.67 1.89 3md0A1 ARG 275 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 3md0A1 ARG 275 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 3md0A1 ASP 276 H -0.00 0.43 -0.33 -0.55 8.40 7.95 3md0A1 ASP 276 HA 0.04 -0.03 0.48 -0.75 4.63 4.37 3md0A1 ASP 276 HB2 -0.00 0.21 0.19 -0.04 2.71 3.07 3md0A1 ASP 276 HB3 0.02 -0.09 0.07 -0.04 2.70 2.66 3md0A1 GLN 277 H 0.00 0.43 -0.27 -0.55 8.47 8.09 3md0A1 GLN 277 HA 0.05 0.02 0.64 -0.75 4.36 4.31 3md0A1 GLN 277 HB2 -0.02 0.08 0.17 -0.04 2.15 2.33 3md0A1 GLN 277 HB3 -0.02 0.11 0.10 -0.04 2.02 2.17 3md0A1 GLN 277 HG2 -0.03 -0.09 0.07 -0.04 2.40 2.32 3md0A1 GLN 277 HG3 -0.03 0.14 0.04 -0.04 2.39 2.49 3md0A1 GLN 277 HE21 -0.06 0.36 -0.07 -0.04 6.97 7.17 3md0A1 GLN 277 HE22 -0.05 -0.08 -0.02 -0.04 7.69 7.50 3md0A1 GLN 278 H 0.05 0.49 -0.08 -0.55 8.47 8.39 3md0A1 GLN 278 HA 0.17 0.05 0.51 -0.75 4.36 4.34 3md0A1 GLN 278 HB2 0.06 0.10 0.17 -0.04 2.15 2.44 3md0A1 GLN 278 HB3 0.08 -0.06 0.03 -0.04 2.02 2.02 3md0A1 GLN 278 HG2 0.03 0.11 0.05 -0.04 2.40 2.54 3md0A1 GLN 278 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 3md0A1 GLN 278 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.96 3md0A1 GLN 278 HE22 0.05 0.01 -0.03 -0.04 7.69 7.68 3md0A1 VAL 279 H 0.10 0.50 -0.12 -0.55 8.24 8.17 3md0A1 VAL 279 HA 0.12 0.03 0.59 -0.75 4.13 4.11 3md0A1 VAL 279 HB 0.12 0.10 0.14 -0.04 2.12 2.43 3md0A1 VAL 279 HG13 0.26 -0.02 -0.10 -0.04 0.97 1.08 3md0A1 VAL 279 HG23 0.09 0.03 0.04 -0.04 0.95 1.07 3md0A1 ASP 280 H 0.15 0.49 -0.23 -0.55 8.40 8.26 3md0A1 ASP 280 HA 0.23 -0.01 0.48 -0.75 4.63 4.57 3md0A1 ASP 280 HB2 0.14 0.16 0.18 -0.04 2.71 3.15 3md0A1 ASP 280 HB3 0.14 -0.09 0.02 -0.04 2.70 2.73 3md0A1 TRP 281 H 0.32 0.59 -0.22 -0.55 7.97 8.12 3md0A1 TRP 281 HA 0.02 -0.01 0.52 -0.75 4.62 4.39 3md0A1 TRP 281 HB2 -0.00 0.15 0.12 -0.04 3.23 3.46 3md0A1 TRP 281 HB3 -0.01 0.10 0.15 -0.04 3.23 3.44 3md0A1 TRP 281 HD1 -0.02 0.04 -0.06 -0.04 7.22 7.14 3md0A1 TRP 281 HE1 -0.02 0.02 -0.05 -0.04 10.20 10.11 3md0A1 TRP 281 HE3 -0.00 0.02 0.02 -0.04 7.59 7.59 3md0A1 TRP 281 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.36 3md0A1 TRP 281 HZ3 -0.02 -0.05 -0.05 -0.04 7.13 6.97 3md0A1 TRP 281 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 3md0A1 THR 282 H 0.08 0.53 -0.21 -0.55 8.28 8.13 3md0A1 THR 282 HA -0.37 0.01 0.43 -0.75 4.39 3.71 3md0A1 THR 282 HB -0.25 0.12 0.18 -0.04 4.32 4.33 3md0A1 THR 282 HG23 -0.49 -0.03 -0.06 -0.04 1.22 0.60 3md0A1 TRP 283 H 0.10 0.51 -0.14 -0.55 7.97 7.88 3md0A1 TRP 283 HA -0.08 -0.00 0.46 -0.75 4.62 4.24 3md0A1 TRP 283 HB2 -0.02 0.13 0.14 -0.04 3.23 3.45 3md0A1 TRP 283 HB3 -0.03 -0.05 0.08 -0.04 3.23 3.18 3md0A1 TRP 283 HD1 -0.00 0.25 0.05 -0.04 7.22 7.47 3md0A1 TRP 283 HE1 -0.01 -0.00 -0.00 -0.04 10.20 10.14 3md0A1 TRP 283 HE3 -0.04 -0.05 0.05 -0.04 7.59 7.52 3md0A1 TRP 283 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 3md0A1 TRP 283 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.04 3md0A1 TRP 283 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 3md0A1 GLN 284 H -0.01 0.40 -0.46 -0.55 8.47 7.86 3md0A1 GLN 284 HA 0.01 -0.02 0.51 -0.75 4.36 4.11 3md0A1 GLN 284 HB2 0.14 0.13 0.13 -0.04 2.15 2.51 3md0A1 GLN 284 HB3 -0.08 0.17 0.22 -0.04 2.02 2.29 3md0A1 GLN 284 HG2 0.37 0.02 -0.02 -0.04 2.40 2.72 3md0A1 GLN 284 HG3 -0.05 -0.06 -0.14 -0.04 2.39 2.09 3md0A1 GLN 284 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 3md0A1 GLN 284 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 3md0A1 LEU 285 H -0.57 0.67 -0.01 -0.55 8.37 7.91 3md0A1 LEU 285 HA -0.46 -0.02 0.50 -0.75 4.35 3.63 3md0A1 LEU 285 HB2 -0.54 0.18 0.19 -0.04 1.64 1.43 3md0A1 LEU 285 HB3 -0.40 -0.05 0.01 -0.04 1.64 1.16 3md0A1 LEU 285 HG -1.92 0.08 0.06 -0.04 1.64 -0.18 3md0A1 LEU 285 HD13 -0.70 -0.00 -0.05 -0.04 0.93 0.14 3md0A1 LEU 285 HD23 -0.48 -0.02 0.01 -0.04 0.89 0.35 3md0A1 VAL 286 H -0.26 0.49 -0.18 -0.55 8.24 7.74 3md0A1 VAL 286 HA -0.14 0.03 0.50 -0.75 4.13 3.76 3md0A1 VAL 286 HB -0.07 0.13 0.14 -0.04 2.12 2.28 3md0A1 VAL 286 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 3md0A1 VAL 286 HG23 -0.48 0.05 0.02 -0.04 0.95 0.49 3md0A1 ARG 287 H -0.01 0.53 -0.14 -0.55 8.46 8.29 3md0A1 ARG 287 HA 0.04 -0.00 0.46 -0.75 4.34 4.08 3md0A1 ARG 287 HB2 0.05 0.30 0.31 -0.04 1.90 2.52 3md0A1 ARG 287 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 3md0A1 ARG 287 HG2 0.03 -0.07 -0.00 -0.04 1.67 1.59 3md0A1 ARG 287 HG3 0.06 -0.03 0.06 -0.04 1.67 1.72 3md0A1 ARG 287 HD2 0.05 0.01 0.01 -0.04 3.22 3.24 3md0A1 ARG 287 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.16 3md0A1 ASP 288 H -0.10 0.78 -0.04 -0.55 8.40 8.49 3md0A1 ASP 288 HA -0.07 -0.03 0.39 -0.75 4.63 4.16 3md0A1 ASP 288 HB2 -0.14 0.13 0.12 -0.04 2.71 2.79 3md0A1 ASP 288 HB3 -0.08 -0.08 0.01 -0.04 2.70 2.51 3md0A1 ALA 289 H -0.09 0.53 -0.25 -0.55 8.40 8.05 3md0A1 ALA 289 HA -0.04 0.01 0.41 -0.75 4.34 3.96 3md0A1 ALA 289 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 3md0A1 VAL 290 H -0.01 0.39 -0.27 -0.55 8.24 7.80 3md0A1 VAL 290 HA 0.01 0.06 0.42 -0.75 4.13 3.87 3md0A1 VAL 290 HB 0.02 0.27 0.19 -0.04 2.12 2.56 3md0A1 VAL 290 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.85 3md0A1 VAL 290 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 3md0A1 LEU 291 H 0.02 0.43 -0.08 -0.55 8.37 8.19 3md0A1 LEU 291 HA 0.11 0.10 0.76 -0.75 4.35 4.56 3md0A1 LEU 291 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 3md0A1 LEU 291 HB3 0.15 -0.09 0.03 -0.04 1.64 1.70 3md0A1 LEU 291 HG 0.06 0.01 -0.00 -0.04 1.64 1.67 3md0A1 LEU 291 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 3md0A1 LEU 291 HD23 0.15 -0.01 0.03 -0.04 0.89 1.01 3md0A1 ASP 292 H 0.02 0.57 -0.05 -0.55 8.40 8.39 3md0A1 ASP 292 HA 0.13 -0.05 0.52 -0.75 4.63 4.48 3md0A1 ASP 292 HB2 0.01 0.26 0.16 -0.04 2.71 3.10 3md0A1 ASP 292 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.65 3md0A1 ARG 293 H 0.05 0.28 -0.43 -0.55 8.46 7.81 3md0A1 ARG 293 HA 0.04 0.05 0.43 -0.75 4.34 4.11 3md0A1 VAL 294 H 0.11 0.25 -0.35 -0.55 8.24 7.70 3md0A1 VAL 294 HA 0.04 0.09 0.61 -0.75 4.13 4.10 3md0A1 VAL 294 HB 0.14 0.08 0.21 -0.04 2.12 2.50 3md0A1 VAL 294 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 3md0A1 VAL 294 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 3md0A1 TRP 295 H 0.37 0.58 0.18 -0.55 7.97 8.55 3md0A1 TRP 295 HA 0.00 0.00 0.31 -0.75 4.62 4.19 3md0A1 TRP 295 HB2 0.00 0.04 0.07 -0.04 3.23 3.30 3md0A1 TRP 295 HB3 0.01 0.00 -0.09 -0.04 3.23 3.10 3md0A1 TRP 295 HD1 0.01 0.05 0.02 -0.04 7.22 7.26 3md0A1 TRP 295 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.14 3md0A1 TRP 295 HE3 0.01 0.03 -0.02 -0.04 7.59 7.57 3md0A1 TRP 295 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.38 3md0A1 TRP 295 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 3md0A1 TRP 295 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 3md0A1 SER 296 H 0.18 0.41 -0.43 -0.55 8.46 8.08 3md0A1 SER 296 HA 0.14 0.02 0.34 -0.75 4.49 4.23 3md0A1 SER 296 HB2 0.11 -0.09 0.12 -0.04 3.95 4.04 3md0A1 SER 296 HB3 0.07 0.12 0.00 -0.04 3.93 4.09 3md0A1 ASN 297 H 0.06 0.29 -0.43 -0.55 8.53 7.90 3md0A1 ASN 297 HA 0.02 0.09 0.53 -0.75 4.76 4.64 3md0A1 ASN 297 HB2 0.02 0.34 0.28 -0.04 2.88 3.48 3md0A1 ASN 297 HB3 -0.00 0.06 0.25 -0.04 2.79 3.06 3md0A1 ASN 297 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 3md0A1 ASN 297 HD22 0.01 0.14 0.09 -0.04 7.74 7.93 3md0A1 PRO 298 HA 0.01 0.09 0.41 -0.51 4.44 4.45 3md0A1 PRO 298 HB2 0.00 -0.02 0.10 -0.04 2.28 2.32 3md0A1 PRO 298 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 3md0A1 PRO 298 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 3md0A1 PRO 298 HG3 0.01 0.08 0.16 -0.04 2.03 2.24 3md0A1 PRO 298 HD2 0.01 0.09 0.28 -0.04 3.68 4.02 3md0A1 PRO 298 HD3 0.02 0.35 0.37 -0.04 3.65 4.36 3md0A1 THR 299 H -0.00 0.20 -0.08 -0.55 8.28 7.86 3md0A1 THR 299 HA -0.01 0.06 0.47 -0.75 4.39 4.15 3md0A1 THR 299 HB -0.01 0.04 -0.00 -0.04 4.32 4.30 3md0A1 THR 299 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 3md0A1 VAL 300 H -0.02 0.15 -0.24 -0.55 8.24 7.58 3md0A1 VAL 300 HA -0.06 -0.02 0.42 -0.75 4.13 3.72 3md0A1 VAL 300 HB -0.05 0.26 0.16 -0.04 2.12 2.45 3md0A1 VAL 300 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.64 3md0A1 VAL 300 HG23 -0.04 -0.02 0.08 -0.04 0.95 0.92 3md0A1 ARG 301 H -0.03 0.42 -0.38 -0.55 8.46 7.92 3md0A1 ARG 301 HA -0.09 -0.01 0.25 -0.75 4.34 3.74 3md0A1 LYS 302 H -0.03 0.40 -0.15 -0.55 8.42 8.09 3md0A1 LYS 302 HA -0.02 0.07 0.68 -0.75 4.32 4.29 3md0A1 VAL 303 H -0.04 0.51 -0.09 -0.55 8.24 8.07 3md0A1 VAL 303 HA -0.03 0.03 0.38 -0.75 4.13 3.75 3md0A1 VAL 303 HB -0.03 0.19 0.12 -0.04 2.12 2.35 3md0A1 VAL 303 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.83 3md0A1 VAL 303 HG23 -0.03 -0.03 0.03 -0.04 0.95 0.88 3md0A1 ARG 304 H -0.06 0.27 -0.44 -0.55 8.46 7.67 3md0A1 ARG 304 HA -0.09 0.01 0.24 -0.75 4.34 3.75 3md0A1 ARG 304 HB2 -0.17 0.09 0.05 -0.04 1.90 1.83 3md0A1 ARG 304 HB3 -0.10 0.15 0.08 -0.04 1.80 1.90 3md0A1 ARG 304 HG2 -0.09 -0.01 -0.16 -0.04 1.67 1.36 3md0A1 ARG 304 HG3 -0.12 -0.10 -0.23 -0.04 1.67 1.18 3md0A1 ARG 304 HD2 -0.34 -0.02 -0.04 -0.04 3.22 2.78 3md0A1 ARG 304 HD3 -0.24 0.08 -0.02 -0.04 3.22 2.99 3md0A1 SER 305 H -0.04 0.28 -0.11 -0.55 8.46 8.04 3md0A1 SER 305 HA -0.03 0.04 0.42 -0.75 4.49 4.17 3md0A1 SER 305 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 3md0A1 SER 305 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 3md0A1 GLU 306 H -0.03 0.23 -0.25 -0.55 8.60 8.01 3md0A1 GLU 306 HA -0.02 0.03 0.38 -0.75 4.29 3.93 3md0A1 GLU 306 HB2 -0.02 0.00 0.07 -0.04 2.09 2.11 3md0A1 GLU 306 HB3 -0.02 0.12 0.11 -0.04 1.99 2.16 3md0A1 GLU 306 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 3md0A1 GLU 306 HG3 -0.02 0.00 -0.21 -0.04 2.34 2.07 3md0A1 LEU 307 H -0.04 0.54 -0.02 -0.55 8.37 8.30 3md0A1 LEU 307 HA -0.03 0.02 0.49 -0.75 4.35 4.08 3md0A1 LEU 307 HB2 -0.05 0.11 0.08 -0.04 1.64 1.74 3md0A1 LEU 307 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.48 3md0A1 LEU 307 HG -0.04 0.05 0.02 -0.04 1.64 1.64 3md0A1 LEU 307 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.78 3md0A1 LEU 307 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 3md0A1 GLU 308 H -0.04 0.62 -0.19 -0.55 8.60 8.44 3md0A1 GLU 308 HA -0.03 -0.01 0.53 -0.75 4.29 4.03 3md0A1 GLU 308 HB2 -0.04 0.13 0.19 -0.04 2.09 2.34 3md0A1 GLU 308 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 3md0A1 GLU 308 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 3md0A1 GLU 308 HG3 -0.06 0.01 0.01 -0.04 2.34 2.25 3md0A1 ARG 309 H -0.02 0.82 0.08 -0.55 8.46 8.79 3md0A1 ARG 309 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 3md0A1 ARG 309 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 3md0A1 ARG 309 HB3 -0.01 0.06 0.13 -0.04 1.80 1.93 3md0A1 ARG 309 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3md0A1 ARG 309 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 3md0A1 ARG 309 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3md0A1 ARG 309 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 3md0A1 ARG 310 H -0.02 0.56 -0.29 -0.55 8.46 8.16 3md0A1 ARG 310 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 3md0A1 ARG 310 HB2 -0.02 0.14 0.10 -0.04 1.90 2.08 3md0A1 ARG 310 HB3 -0.01 -0.09 -0.11 -0.04 1.80 1.55 3md0A1 ARG 310 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 3md0A1 ARG 310 HG3 -0.01 0.13 0.06 -0.04 1.67 1.81 3md0A1 ARG 310 HD2 -0.02 -0.00 -0.13 -0.04 3.22 3.03 3md0A1 ARG 310 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 3md0A1 VAL 311 H -0.02 0.50 -0.12 -0.55 8.24 8.06 3md0A1 VAL 311 HA -0.01 0.17 0.62 -0.75 4.13 4.16 3md0A1 VAL 311 HB -0.02 0.10 0.23 -0.04 2.12 2.39 3md0A1 VAL 311 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3md0A1 VAL 311 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.88 3md0A1 ARG 312 H -0.01 0.72 0.05 -0.55 8.46 8.67 3md0A1 ARG 312 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 3md0A1 ARG 312 HB2 -0.01 0.12 0.08 -0.04 1.90 2.06 3md0A1 ARG 312 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.75 3md0A1 ARG 312 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 3md0A1 ARG 312 HG3 -0.01 0.13 0.03 -0.04 1.67 1.78 3md0A1 ARG 312 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.04 3md0A1 ARG 312 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3md0A1 ALA 313 H -0.01 0.27 -0.49 -0.55 8.40 7.63 3md0A1 ALA 313 HA -0.00 0.14 0.81 -0.75 4.34 4.53 3md0A1 ALA 313 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 3md0A1 GLY 314 H -0.01 0.48 -0.23 -0.55 8.43 8.13 3md0A1 GLY 314 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 3md0A1 GLY 314 HA3 -0.00 0.03 0.47 -0.51 4.01 4.00 3md0A1 GLU 315 H -0.01 0.35 -0.18 -0.55 8.60 8.21 3md0A1 GLU 315 HA -0.01 0.10 0.63 -0.75 4.29 4.25 3md0A1 GLU 315 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3md0A1 GLU 315 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.96 3md0A1 GLU 315 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 3md0A1 GLU 315 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.27 3md0A1 LEU 316 H -0.01 0.26 -0.26 -0.55 8.37 7.82 3md0A1 LEU 316 HA -0.01 0.06 0.69 -0.75 4.35 4.34 3md0A1 LEU 316 HB2 -0.01 0.01 -0.43 -0.04 1.64 1.17 3md0A1 LEU 316 HB3 -0.01 -0.00 -0.23 -0.04 1.64 1.36 3md0A1 LEU 316 HG -0.01 -0.00 -0.12 -0.04 1.64 1.46 3md0A1 LEU 316 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3md0A1 LEU 316 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 3md0A1 THR 317 H -0.01 0.10 0.10 -0.55 8.28 7.92 3md0A1 THR 317 HA -0.01 0.25 0.60 -0.75 4.39 4.48 3md0A1 THR 317 HB -0.00 0.03 0.19 -0.04 4.32 4.49 3md0A1 THR 317 HG23 -0.00 0.05 0.05 -0.04 1.22 1.27 3md0A1 PRO 318 HA -0.01 0.14 0.60 -0.51 4.44 4.66 3md0A1 PRO 318 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 3md0A1 PRO 318 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 3md0A1 PRO 318 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 3md0A1 PRO 318 HG3 -0.00 0.13 0.09 -0.04 2.03 2.21 3md0A1 PRO 318 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 3md0A1 PRO 318 HD3 -0.00 0.22 0.27 -0.04 3.65 4.09 3md0A1 ALA 319 H -0.00 0.15 -0.09 -0.55 8.40 7.90 3md0A1 ALA 319 HA -0.00 0.13 0.44 -0.75 4.34 4.15 3md0A1 ALA 319 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 3md0A1 LEU 320 H -0.01 0.04 -0.25 -0.55 8.37 7.61 3md0A1 LEU 320 HA -0.01 0.09 0.48 -0.75 4.35 4.17 3md0A1 LEU 320 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 3md0A1 LEU 320 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.62 3md0A1 LEU 320 HG -0.01 -0.08 0.02 -0.04 1.64 1.54 3md0A1 LEU 320 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 3md0A1 LEU 320 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 3md0A1 ALA 321 H -0.01 0.48 -0.18 -0.55 8.40 8.15 3md0A1 ALA 321 HA -0.02 0.06 0.57 -0.75 4.34 4.20 3md0A1 ALA 321 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 3md0A1 ALA 322 H -0.02 0.52 -0.21 -0.55 8.40 8.15 3md0A1 ALA 322 HA -0.03 0.03 0.41 -0.75 4.34 4.00 3md0A1 ALA 322 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 3md0A1 GLN 323 H -0.01 0.51 -0.12 -0.55 8.47 8.31 3md0A1 GLN 323 HA -0.01 0.01 0.48 -0.75 4.36 4.09 3md0A1 GLN 323 HB2 -0.01 0.00 0.12 -0.04 2.15 2.22 3md0A1 GLN 323 HB3 -0.01 0.09 0.19 -0.04 2.02 2.25 3md0A1 GLN 323 HG2 -0.01 0.03 -0.27 -0.04 2.40 2.12 3md0A1 GLN 323 HG3 -0.01 -0.06 -0.04 -0.04 2.39 2.25 3md0A1 GLN 323 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 3md0A1 GLN 323 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 3md0A1 GLN 324 H -0.02 0.50 -0.18 -0.55 8.47 8.23 3md0A1 GLN 324 HA -0.02 -0.01 0.41 -0.75 4.36 3.98 3md0A1 GLN 324 HB2 -0.02 0.16 0.23 -0.04 2.15 2.48 3md0A1 GLN 324 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.96 3md0A1 GLN 324 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.32 3md0A1 GLN 324 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 3md0A1 GLN 324 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3md0A1 GLN 324 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3md0A1 ILE 325 H -0.03 0.58 -0.21 -0.55 8.25 8.04 3md0A1 ILE 325 HA -0.05 -0.01 0.49 -0.75 4.18 3.86 3md0A1 ILE 325 HB -0.05 0.15 0.20 -0.04 1.89 2.15 3md0A1 ILE 325 HG12 -0.11 -0.01 0.01 -0.04 1.49 1.34 3md0A1 ILE 325 HG13 -0.07 -0.04 -0.00 -0.04 1.21 1.06 3md0A1 ILE 325 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 3md0A1 ILE 325 HD13 -0.09 0.00 -0.11 -0.04 0.88 0.64 3md0A1 LEU 326 H -0.02 0.51 -0.11 -0.55 8.37 8.21 3md0A1 LEU 326 HA -0.01 0.01 0.43 -0.75 4.35 4.03 3md0A1 LEU 326 HB2 -0.01 0.08 0.20 -0.04 1.64 1.87 3md0A1 LEU 326 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 3md0A1 LEU 326 HG -0.01 0.13 0.08 -0.04 1.64 1.80 3md0A1 LEU 326 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 3md0A1 LEU 326 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 3md0A1 GLU 327 H -0.01 0.72 0.05 -0.55 8.60 8.81 3md0A1 GLU 327 HA -0.01 0.02 0.44 -0.75 4.29 3.98 3md0A1 GLU 327 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 3md0A1 GLU 327 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 3md0A1 GLU 327 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 3md0A1 GLU 327 HG3 -0.01 0.08 0.06 -0.04 2.34 2.44 3md0A1 ILE 328 H -0.02 0.53 -0.24 -0.55 8.25 7.97 3md0A1 ILE 328 HA -0.01 0.01 0.41 -0.75 4.18 3.84 3md0A1 ILE 328 HB -0.03 0.18 0.17 -0.04 1.89 2.17 3md0A1 ILE 328 HG12 -0.02 -0.05 0.00 -0.04 1.49 1.38 3md0A1 ILE 328 HG13 -0.02 -0.01 0.04 -0.04 1.21 1.18 3md0A1 ILE 328 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 3md0A1 ILE 328 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.75 3md0A1 ALA 329 H -0.02 0.68 0.03 -0.55 8.40 8.55 3md0A1 ALA 329 HA -0.01 -0.05 0.49 -0.75 4.34 4.02 3md0A1 ALA 329 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 3md0A1 ASN 330 H -0.00 0.55 -0.31 -0.55 8.53 8.22 3md0A1 ASN 330 HA 0.00 -0.01 0.41 -0.75 4.76 4.41 3md0A1 ASN 330 HB2 0.00 0.08 0.11 -0.04 2.88 3.02 3md0A1 ASN 330 HB3 -0.00 0.10 0.11 -0.04 2.79 2.96 3md0A1 ASN 330 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 3md0A1 ASN 330 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 3md0A1 LEU 331 H -0.00 0.35 -0.24 -0.55 8.37 7.93 3md0A1 LEU 331 HA -0.00 0.07 0.66 -0.75 4.35 4.32 3md0A1 LEU 331 HB2 -0.01 0.09 0.19 -0.04 1.64 1.87 3md0A1 LEU 331 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.56 3md0A1 LEU 331 HG -0.00 0.11 0.02 -0.04 1.64 1.72 3md0A1 LEU 331 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.80 3md0A1 LEU 331 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 3md0A1 THR 332 H -0.00 0.33 -0.22 -0.55 8.28 7.83 3md0A1 THR 332 HA -0.00 0.20 0.82 -0.75 4.39 4.65 3md0A1 THR 332 HB -0.00 -0.07 0.20 -0.04 4.32 4.41 3md0A1 THR 332 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 3md0A1 ASP 333 H 0.00 0.15 -0.31 -0.55 8.40 7.69 3md0A1 ASP 333 HA 0.01 0.19 0.74 -0.75 4.63 4.81