============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 16 0.840 20.394 35.118 72.191 -99.200 -91.000 TRP 57 1.040 25.203 50.547 47.988 -99.200 -91.000 TRP6 57 1.020 24.863 51.234 45.742 -99.200 -91.000 HIS 80 0.900 18.755 48.216 51.745 -99.200 -91.000 PHE 90 1.000 22.300 44.933 38.979 -99.200 -91.000 PHE 91 1.000 28.255 47.332 45.223 -99.200 -91.000 TYR 123 0.840 8.067 31.902 60.278 -99.200 -91.000 HIS 148 0.900 9.915 39.657 43.312 -99.200 -91.000 PHE 164 1.000 10.959 45.712 46.863 -99.200 -91.000 TYR 176 0.840 0.334 30.851 52.517 -99.200 -91.000 TYR 177 0.840 0.770 32.191 57.289 -99.200 -91.000 TYR 182 0.840 14.254 29.388 45.834 -99.200 -91.000 PHE 183 1.000 6.690 27.580 41.983 -99.200 -91.000 HIS 190 0.900 23.698 34.070 40.561 -99.200 -91.000 PHE 196 1.000 31.749 43.953 37.037 -99.200 -91.000 TYR 211 0.840 12.044 60.595 34.090 -99.200 -91.000 HIS 213 0.900 11.912 67.090 30.074 -99.200 -91.000 HIS 234 0.900 18.766 60.282 27.835 -99.200 -91.000 PHE 243 1.000 14.054 68.029 22.607 -99.200 -91.000 PHE 284 1.000 24.964 58.500 22.769 -99.200 -91.000 PHE 316 1.000 25.142 48.472 31.087 -99.200 -91.000 TYR 319 0.840 28.409 40.437 34.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsaA1 LYS 3 HA 0.00 0.01 0.19 -0.75 4.32 3.76 1wsaA1 LYS 3 HB2 0.01 -0.11 -0.12 -0.04 1.87 1.60 1wsaA1 LYS 3 HB3 0.00 0.08 -0.14 -0.04 1.79 1.69 1wsaA1 LYS 3 HG2 0.00 0.06 -0.07 -0.04 1.46 1.41 1wsaA1 LYS 3 HG3 0.00 -0.10 -0.04 -0.04 1.46 1.28 1wsaA1 LYS 3 HD2 -0.00 0.06 -0.54 -0.04 1.69 1.17 1wsaA1 LYS 3 HD3 -0.00 -0.05 -0.11 -0.04 1.68 1.47 1wsaA1 LYS 3 HE2 0.00 -0.09 -0.13 -0.04 2.99 2.74 1wsaA1 LYS 3 HE3 0.01 -0.08 -0.49 -0.04 2.99 2.39 1wsaA1 PRO 4 HA 0.00 0.04 0.55 -0.51 4.44 4.52 1wsaA1 PRO 4 HB2 -0.00 -0.04 -0.03 -0.04 2.28 2.17 1wsaA1 PRO 4 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1wsaA1 PRO 4 HG2 -0.01 0.06 0.12 -0.04 2.03 2.16 1wsaA1 PRO 4 HG3 -0.00 0.01 0.11 -0.04 2.03 2.10 1wsaA1 PRO 4 HD2 -0.00 0.26 0.35 -0.04 3.68 4.24 1wsaA1 PRO 4 HD3 -0.00 0.10 0.23 -0.04 3.65 3.94 1wsaA1 GLN 5 H 0.01 0.17 0.31 -0.55 8.47 8.41 1wsaA1 GLN 5 HA 0.02 0.20 1.00 -0.75 4.36 4.82 1wsaA1 GLN 5 HB2 0.01 -0.00 0.18 -0.04 2.15 2.30 1wsaA1 GLN 5 HB3 0.01 0.29 0.34 -0.04 2.02 2.62 1wsaA1 GLN 5 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 1wsaA1 GLN 5 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1wsaA1 GLN 5 HE21 0.01 -0.09 -0.05 -0.04 6.97 6.80 1wsaA1 GLN 5 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 1wsaA1 VAL 6 H 0.02 0.75 0.39 -0.55 8.24 8.85 1wsaA1 VAL 6 HA 0.01 0.16 0.78 -0.75 4.13 4.32 1wsaA1 VAL 6 HB 0.01 -0.02 -0.15 -0.04 2.12 1.92 1wsaA1 VAL 6 HG13 0.00 -0.03 -0.34 -0.04 0.97 0.56 1wsaA1 VAL 6 HG23 -0.00 0.01 -0.40 -0.04 0.95 0.52 1wsaA1 THR 7 H 0.01 0.46 0.28 -0.55 8.28 8.48 1wsaA1 THR 7 HA 0.01 0.28 1.12 -0.75 4.39 5.05 1wsaA1 THR 7 HB 0.01 0.01 0.10 -0.04 4.32 4.40 1wsaA1 THR 7 HG23 0.01 -0.03 -0.26 -0.04 1.22 0.90 1wsaA1 ILE 8 H 0.02 0.60 0.41 -0.55 8.25 8.73 1wsaA1 ILE 8 HA 0.01 0.28 0.97 -0.75 4.18 4.69 1wsaA1 ILE 8 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 1wsaA1 ILE 8 HG12 0.01 -0.00 -0.08 -0.04 1.49 1.38 1wsaA1 ILE 8 HG13 0.02 0.06 -0.20 -0.04 1.21 1.04 1wsaA1 ILE 8 HG23 0.02 -0.04 -0.25 -0.04 0.93 0.61 1wsaA1 ILE 8 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1wsaA1 LEU 9 H 0.02 0.77 0.39 -0.55 8.37 9.01 1wsaA1 LEU 9 HA 0.02 0.16 0.99 -0.75 4.35 4.77 1wsaA1 LEU 9 HB2 0.03 0.10 0.19 -0.04 1.64 1.92 1wsaA1 LEU 9 HB3 0.03 -0.06 0.03 -0.04 1.64 1.61 1wsaA1 LEU 9 HG 0.03 -0.03 -0.06 -0.04 1.64 1.54 1wsaA1 LEU 9 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.68 1wsaA1 LEU 9 HD23 0.03 0.03 -0.12 -0.04 0.89 0.78 1wsaA1 ALA 10 H 0.01 0.69 0.43 -0.55 8.40 8.99 1wsaA1 ALA 10 HA 0.01 0.10 0.91 -0.75 4.34 4.61 1wsaA1 ALA 10 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1wsaA1 THR 11 H -0.01 0.36 0.24 -0.55 8.28 8.32 1wsaA1 THR 11 HA -0.01 0.11 0.97 -0.75 4.39 4.70 1wsaA1 THR 11 HB -0.13 -0.08 0.05 -0.04 4.32 4.12 1wsaA1 THR 11 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1wsaA1 GLY 12 H -0.02 0.07 -0.12 -0.55 8.43 7.82 1wsaA1 GLY 12 HA2 -0.02 -0.05 0.49 -0.51 4.01 3.92 1wsaA1 GLY 12 HA3 -0.03 0.10 0.42 -0.51 4.01 4.00 1wsaA1 GLY 13 H -0.01 0.08 0.05 -0.55 8.43 8.00 1wsaA1 GLY 13 HA2 -0.00 0.17 0.63 -0.51 4.01 4.30 1wsaA1 GLY 13 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1wsaA1 THR 14 H 0.01 0.13 0.16 -0.55 8.28 8.03 1wsaA1 THR 14 HA 0.01 0.06 0.62 -0.75 4.39 4.32 1wsaA1 THR 14 HB 0.01 0.18 0.05 -0.04 4.32 4.53 1wsaA1 THR 14 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 1wsaA1 ILE 15 H 0.01 0.05 0.18 -0.55 8.25 7.94 1wsaA1 ILE 15 HA 0.02 0.14 0.79 -0.75 4.18 4.37 1wsaA1 ILE 15 HB 0.02 -0.06 -0.11 -0.04 1.89 1.70 1wsaA1 ILE 15 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 1wsaA1 ILE 15 HG13 0.01 0.05 -0.37 -0.04 1.21 0.86 1wsaA1 ILE 15 HG23 0.02 0.03 -0.11 -0.04 0.93 0.84 1wsaA1 ILE 15 HD13 0.01 0.03 -0.17 -0.04 0.88 0.72 1wsaA1 ALA 16 H 0.01 -0.04 0.08 -0.55 8.40 7.90 1wsaA1 ALA 16 HA 0.01 0.04 0.56 -0.75 4.34 4.20 1wsaA1 ALA 16 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1wsaA1 GLY 17 H 0.01 0.13 0.02 -0.55 8.43 8.04 1wsaA1 GLY 17 HA2 0.01 0.20 0.10 -0.51 4.01 3.80 1wsaA1 GLY 17 HA3 0.01 0.12 0.19 -0.51 4.01 3.82 1wsaA1 TYR 27 HA 0.00 -0.02 0.16 -0.75 4.56 3.95 1wsaA1 TYR 27 HB2 0.00 0.01 0.04 -0.04 3.06 3.07 1wsaA1 TYR 27 HB3 0.00 -0.03 -0.02 -0.04 2.98 2.89 1wsaA1 TYR 27 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.98 1wsaA1 TYR 27 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.74 1wsaA1 SER 28 H -1.11 0.31 0.04 -0.55 8.46 7.16 1wsaA1 SER 28 HA -0.17 0.00 0.46 -0.75 4.49 4.03 1wsaA1 SER 28 HB2 -0.11 0.19 -0.13 -0.04 3.95 3.86 1wsaA1 SER 28 HB3 -0.18 0.03 -0.01 -0.04 3.93 3.72 1wsaA1 ALA 29 H -0.12 0.11 0.06 -0.55 8.40 7.91 1wsaA1 ALA 29 HA -0.18 0.37 0.73 -0.75 4.34 4.51 1wsaA1 ALA 29 HB3 0.04 -0.02 -0.17 -0.04 1.41 1.21 1wsaA1 GLY 30 H -0.09 0.01 -0.19 -0.55 8.43 7.61 1wsaA1 GLY 30 HA2 -0.07 0.06 0.32 -0.51 4.01 3.81 1wsaA1 GLY 30 HA3 -0.04 0.37 0.86 -0.51 4.01 4.69 1wsaA1 ALA 31 H -0.02 0.16 -0.14 -0.55 8.40 7.85 1wsaA1 ALA 31 HA -0.01 0.20 0.71 -0.75 4.34 4.49 1wsaA1 ALA 31 HB3 -0.00 -0.04 -0.13 -0.04 1.41 1.20 1wsaA1 VAL 32 H -0.01 0.25 0.16 -0.55 8.24 8.10 1wsaA1 VAL 32 HA -0.00 0.16 0.41 -0.75 4.13 3.94 1wsaA1 VAL 32 HB 0.00 -0.00 0.03 -0.04 2.12 2.10 1wsaA1 VAL 32 HG13 0.01 0.02 -0.02 -0.04 0.97 0.93 1wsaA1 VAL 32 HG23 -0.01 0.04 0.07 -0.04 0.95 1.01 1wsaA1 THR 33 H 0.00 0.13 -0.09 -0.55 8.28 7.77 1wsaA1 THR 33 HA 0.01 0.09 0.41 -0.75 4.39 4.15 1wsaA1 THR 33 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 1wsaA1 THR 33 HG23 0.01 0.01 -0.26 -0.04 1.22 0.94 1wsaA1 VAL 34 H 0.01 0.09 -0.59 -0.55 8.24 7.20 1wsaA1 VAL 34 HA 0.02 0.04 0.26 -0.75 4.13 3.70 1wsaA1 VAL 34 HB 0.01 0.08 -0.05 -0.04 2.12 2.12 1wsaA1 VAL 34 HG13 0.03 0.04 -0.19 -0.04 0.97 0.81 1wsaA1 VAL 34 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1wsaA1 ASP 35 H 0.02 0.24 -0.24 -0.55 8.40 7.87 1wsaA1 ASP 35 HA 0.07 0.08 0.55 -0.75 4.63 4.59 1wsaA1 ASP 35 HB2 0.02 0.06 0.21 -0.04 2.71 2.96 1wsaA1 ASP 35 HB3 0.05 0.08 0.28 -0.04 2.70 3.07 1wsaA1 LYS 36 H 0.02 0.48 -0.17 -0.55 8.42 8.20 1wsaA1 LYS 36 HA 0.02 0.06 0.42 -0.75 4.32 4.07 1wsaA1 LYS 36 HB2 0.02 0.19 0.23 -0.04 1.87 2.26 1wsaA1 LYS 36 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1wsaA1 LYS 36 HG2 0.01 -0.01 0.01 -0.04 1.46 1.44 1wsaA1 LYS 36 HG3 0.01 0.32 0.07 -0.04 1.46 1.82 1wsaA1 LYS 36 HD2 0.01 -0.11 -0.02 -0.04 1.69 1.53 1wsaA1 LYS 36 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1wsaA1 LYS 36 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1wsaA1 LYS 36 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 1wsaA1 LEU 37 H 0.02 0.41 -0.06 -0.55 8.37 8.20 1wsaA1 LEU 37 HA 0.02 0.01 0.31 -0.75 4.35 3.94 1wsaA1 LEU 37 HB2 0.03 0.16 0.03 -0.04 1.64 1.82 1wsaA1 LEU 37 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 1wsaA1 LEU 37 HG 0.02 0.30 0.07 -0.04 1.64 1.98 1wsaA1 LEU 37 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1wsaA1 LEU 37 HD23 0.02 -0.04 0.05 -0.04 0.89 0.88 1wsaA1 LEU 38 H 0.04 0.39 -0.51 -0.55 8.37 7.75 1wsaA1 LEU 38 HA 0.04 0.02 0.23 -0.75 4.35 3.89 1wsaA1 LEU 38 HB2 0.08 0.13 -0.01 -0.04 1.64 1.80 1wsaA1 LEU 38 HB3 0.06 0.01 -0.13 -0.04 1.64 1.54 1wsaA1 LEU 38 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 1wsaA1 LEU 38 HD13 0.20 -0.02 -0.12 -0.04 0.93 0.95 1wsaA1 LEU 38 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 1wsaA1 ALA 39 H 0.03 0.36 -0.43 -0.55 8.40 7.81 1wsaA1 ALA 39 HA 0.02 0.09 0.62 -0.75 4.34 4.31 1wsaA1 ALA 39 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1wsaA1 ALA 40 H 0.02 0.51 0.00 -0.55 8.40 8.39 1wsaA1 ALA 40 HA 0.01 0.00 0.45 -0.75 4.34 4.04 1wsaA1 ALA 40 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1wsaA1 VAL 41 H 0.02 0.54 -0.28 -0.55 8.24 7.98 1wsaA1 VAL 41 HA 0.01 0.22 0.94 -0.75 4.13 4.54 1wsaA1 VAL 41 HB 0.05 -0.02 0.23 -0.04 2.12 2.35 1wsaA1 VAL 41 HG13 0.08 -0.03 0.03 -0.04 0.97 1.01 1wsaA1 VAL 41 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 1wsaA1 PRO 42 HA 0.00 0.23 0.33 -0.51 4.44 4.49 1wsaA1 PRO 42 HB2 -0.01 -0.03 -0.11 -0.04 2.28 2.09 1wsaA1 PRO 42 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1wsaA1 PRO 42 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.98 1wsaA1 PRO 42 HG3 0.00 0.19 0.09 -0.04 2.03 2.27 1wsaA1 PRO 42 HD2 -0.01 -0.01 0.00 -0.04 3.68 3.63 1wsaA1 PRO 42 HD3 0.00 0.33 -0.56 -0.04 3.65 3.38 1wsaA1 ALA 43 H 0.03 -0.03 -1.02 -0.55 8.40 6.83 1wsaA1 ALA 43 HA 0.05 0.08 0.40 -0.75 4.34 4.11 1wsaA1 ALA 43 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.41 1wsaA1 ILE 44 H 0.10 0.46 -0.03 -0.55 8.25 8.23 1wsaA1 ILE 44 HA 0.06 0.07 0.37 -0.75 4.18 3.92 1wsaA1 ILE 44 HB 0.02 0.01 0.02 -0.04 1.89 1.91 1wsaA1 ILE 44 HG12 0.05 0.31 0.12 -0.04 1.49 1.93 1wsaA1 ILE 44 HG13 0.04 0.02 -0.08 -0.04 1.21 1.14 1wsaA1 ILE 44 HG23 0.07 -0.01 -0.03 -0.04 0.93 0.92 1wsaA1 ILE 44 HD13 0.04 -0.05 -0.13 -0.04 0.88 0.71 1wsaA1 ASN 45 H 0.02 0.26 -0.39 -0.55 8.53 7.87 1wsaA1 ASN 45 HA -0.00 0.17 0.29 -0.75 4.76 4.47 1wsaA1 ASN 45 HB2 -0.03 0.18 0.03 -0.04 2.88 3.01 1wsaA1 ASN 45 HB3 -0.07 -0.01 0.08 -0.04 2.79 2.74 1wsaA1 ASN 45 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 1wsaA1 ASN 45 HD22 -0.06 0.04 0.05 -0.04 7.74 7.72 1wsaA1 ASP 46 H 0.03 0.39 -0.35 -0.55 8.40 7.91 1wsaA1 ASP 46 HA -0.00 0.13 0.79 -0.75 4.63 4.79 1wsaA1 ASP 46 HB2 0.04 0.05 -0.00 -0.04 2.71 2.76 1wsaA1 ASP 46 HB3 0.02 -0.05 0.10 -0.04 2.70 2.73 1wsaA1 LEU 47 H 0.02 0.35 -0.09 -0.55 8.37 8.10 1wsaA1 LEU 47 HA -0.00 0.10 0.77 -0.75 4.35 4.47 1wsaA1 LEU 47 HB2 -0.02 0.14 0.21 -0.04 1.64 1.93 1wsaA1 LEU 47 HB3 -0.05 -0.02 -0.07 -0.04 1.64 1.46 1wsaA1 LEU 47 HG 0.04 0.03 -0.06 -0.04 1.64 1.60 1wsaA1 LEU 47 HD13 -0.29 -0.04 -0.10 -0.04 0.93 0.46 1wsaA1 LEU 47 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1wsaA1 ALA 48 H 0.00 0.43 0.16 -0.55 8.40 8.44 1wsaA1 ALA 48 HA 0.00 0.21 0.61 -0.75 4.34 4.41 1wsaA1 ALA 48 HB3 -0.00 0.01 -0.19 -0.04 1.41 1.19 1wsaA1 THR 49 H 0.02 0.86 0.17 -0.55 8.28 8.79 1wsaA1 THR 49 HA 0.05 0.06 0.64 -0.75 4.39 4.38 1wsaA1 THR 49 HB 0.03 -0.06 0.19 -0.04 4.32 4.44 1wsaA1 THR 49 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 1wsaA1 ILE 50 H 0.10 0.17 0.13 -0.55 8.25 8.09 1wsaA1 ILE 50 HA 0.04 0.37 1.12 -0.75 4.18 4.96 1wsaA1 ILE 50 HB 0.09 -0.00 0.03 -0.04 1.89 1.96 1wsaA1 ILE 50 HG12 0.03 -0.12 -0.15 -0.04 1.49 1.22 1wsaA1 ILE 50 HG13 0.03 0.07 -0.14 -0.04 1.21 1.12 1wsaA1 ILE 50 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.67 1wsaA1 ILE 50 HD13 0.02 -0.01 -0.45 -0.04 0.88 0.40 1wsaA1 LYS 51 H 0.03 0.60 0.49 -0.55 8.42 8.98 1wsaA1 LYS 51 HA -0.01 0.25 0.98 -0.75 4.32 4.79 1wsaA1 LYS 51 HB2 0.00 -0.10 0.05 -0.04 1.87 1.78 1wsaA1 LYS 51 HB3 -0.01 0.07 0.20 -0.04 1.79 2.00 1wsaA1 LYS 51 HG2 0.03 -0.06 -0.38 -0.04 1.46 1.01 1wsaA1 LYS 51 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1wsaA1 LYS 51 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 1wsaA1 LYS 51 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1wsaA1 LYS 51 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 1wsaA1 LYS 51 HE3 0.03 0.02 -0.13 -0.04 2.99 2.87 1wsaA1 GLY 52 H -0.02 0.76 0.07 -0.55 8.43 8.70 1wsaA1 GLY 52 HA2 0.01 0.32 1.07 -0.51 4.01 4.89 1wsaA1 GLY 52 HA3 0.00 -0.15 0.27 -0.51 4.01 3.63 1wsaA1 GLU 53 H 0.01 0.68 0.46 -0.55 8.60 9.21 1wsaA1 GLU 53 HA -0.00 0.16 0.90 -0.75 4.29 4.59 1wsaA1 GLU 53 HB2 0.01 0.05 0.02 -0.04 2.09 2.12 1wsaA1 GLU 53 HB3 0.01 -0.01 -0.24 -0.04 1.99 1.70 1wsaA1 GLU 53 HG2 0.00 0.00 -0.01 -0.04 2.34 2.30 1wsaA1 GLU 53 HG3 -0.00 0.05 -0.19 -0.04 2.34 2.16 1wsaA1 GLN 54 H 0.00 0.25 0.11 -0.55 8.47 8.29 1wsaA1 GLN 54 HA 0.00 0.13 0.88 -0.75 4.36 4.62 1wsaA1 GLN 54 HB2 -0.00 -0.17 0.08 -0.04 2.15 2.02 1wsaA1 GLN 54 HB3 -0.00 0.06 0.22 -0.04 2.02 2.26 1wsaA1 GLN 54 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.27 1wsaA1 GLN 54 HG3 -0.00 0.12 -0.22 -0.04 2.39 2.24 1wsaA1 GLN 54 HE21 -0.00 0.37 0.11 -0.04 6.97 7.41 1wsaA1 GLN 54 HE22 -0.01 0.35 0.07 -0.04 7.69 8.06 1wsaA1 ILE 55 H 0.01 0.27 0.18 -0.55 8.25 8.17 1wsaA1 ILE 55 HA 0.02 0.06 0.34 -0.75 4.18 3.84 1wsaA1 ILE 55 HB 0.03 -0.00 -0.03 -0.04 1.89 1.85 1wsaA1 ILE 55 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.39 1wsaA1 ILE 55 HG13 0.04 0.01 -0.06 -0.04 1.21 1.16 1wsaA1 ILE 55 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.84 1wsaA1 ILE 55 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1wsaA1 SER 56 H 0.00 0.41 0.06 -0.55 8.46 8.39 1wsaA1 SER 56 HA -0.00 0.12 0.37 -0.75 4.49 4.22 1wsaA1 SER 56 HB2 -0.01 -0.10 0.11 -0.04 3.95 3.91 1wsaA1 SER 56 HB3 0.01 0.15 -0.07 -0.04 3.93 3.98 1wsaA1 SER 57 H -0.01 0.18 -0.06 -0.55 8.46 8.02 1wsaA1 SER 57 HA -0.01 0.14 0.65 -0.75 4.49 4.51 1wsaA1 SER 57 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 1wsaA1 SER 57 HB3 -0.01 -0.01 0.19 -0.04 3.93 4.06 1wsaA1 ILE 58 H -0.03 0.68 0.22 -0.55 8.25 8.57 1wsaA1 ILE 58 HA -0.02 0.18 0.79 -0.75 4.18 4.38 1wsaA1 ILE 58 HB -0.03 -0.01 0.08 -0.04 1.89 1.90 1wsaA1 ILE 58 HG12 -0.03 -0.05 -0.09 -0.04 1.49 1.28 1wsaA1 ILE 58 HG13 -0.05 -0.00 -0.25 -0.04 1.21 0.87 1wsaA1 ILE 58 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1wsaA1 ILE 58 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.65 1wsaA1 GLY 59 H -0.02 0.19 0.18 -0.55 8.43 8.24 1wsaA1 GLY 59 HA2 -0.02 0.13 0.75 -0.51 4.01 4.36 1wsaA1 GLY 59 HA3 -0.01 0.07 0.35 -0.51 4.01 3.92 1wsaA1 SER 60 H 0.01 0.12 0.16 -0.55 8.46 8.20 1wsaA1 SER 60 HA -0.01 0.19 0.36 -0.75 4.49 4.28 1wsaA1 SER 60 HB2 0.25 0.02 0.01 -0.04 3.95 4.18 1wsaA1 SER 60 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 1wsaA1 GLN 61 H 0.03 0.04 -0.32 -0.55 8.47 7.67 1wsaA1 GLN 61 HA 0.04 0.18 0.58 -0.75 4.36 4.41 1wsaA1 GLN 61 HB2 0.01 0.10 0.11 -0.04 2.15 2.34 1wsaA1 GLN 61 HB3 0.03 -0.10 0.05 -0.04 2.02 1.95 1wsaA1 GLN 61 HG2 -0.00 0.10 -0.28 -0.04 2.40 2.18 1wsaA1 GLN 61 HG3 0.00 0.06 -0.02 -0.04 2.39 2.39 1wsaA1 GLN 61 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1wsaA1 GLN 61 HE22 -0.00 0.08 -0.03 -0.04 7.69 7.70 1wsaA1 GLU 62 H -0.00 0.25 -0.38 -0.55 8.60 7.93 1wsaA1 GLU 62 HA -0.03 0.21 0.73 -0.75 4.29 4.44 1wsaA1 GLU 62 HB2 -0.03 0.03 0.05 -0.04 2.09 2.11 1wsaA1 GLU 62 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 1wsaA1 GLU 62 HG2 -0.02 0.10 -0.06 -0.04 2.34 2.32 1wsaA1 GLU 62 HG3 -0.01 -0.18 -0.06 -0.04 2.34 2.05 1wsaA1 MET 63 H 0.00 0.07 -0.22 -0.55 8.47 7.78 1wsaA1 MET 63 HA -0.07 -0.04 0.36 -0.75 4.52 4.01 1wsaA1 MET 63 HB2 0.12 0.12 0.04 -0.04 2.15 2.39 1wsaA1 MET 63 HB3 0.06 0.02 -0.09 -0.04 2.03 1.98 1wsaA1 MET 63 HG2 0.02 -0.03 0.00 -0.04 2.63 2.58 1wsaA1 MET 63 HG3 0.23 -0.05 0.01 -0.04 2.56 2.70 1wsaA1 MET 63 HE3 -0.09 0.00 -0.09 -0.04 2.10 1.89 1wsaA1 THR 64 H -0.30 0.10 0.23 -0.55 8.28 7.77 1wsaA1 THR 64 HA -0.46 0.24 0.74 -0.75 4.39 4.15 1wsaA1 THR 64 HB -0.24 -0.07 0.16 -0.04 4.32 4.13 1wsaA1 THR 64 HG23 -0.15 0.12 -0.09 -0.04 1.22 1.05 1wsaA1 GLY 65 H -0.53 0.28 0.16 -0.55 8.43 7.79 1wsaA1 GLY 65 HA2 -0.89 0.10 0.48 -0.51 4.01 3.19 1wsaA1 GLY 65 HA3 -0.37 0.15 0.34 -0.51 4.01 3.62 1wsaA1 LYS 66 H -0.22 0.09 -0.19 -0.55 8.42 7.55 1wsaA1 LYS 66 HA -0.04 0.19 0.36 -0.75 4.32 4.08 1wsaA1 LYS 66 HB2 -0.09 0.02 0.12 -0.04 1.87 1.88 1wsaA1 LYS 66 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.64 1wsaA1 LYS 66 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1wsaA1 LYS 66 HG3 -0.02 0.13 0.09 -0.04 1.46 1.61 1wsaA1 LYS 66 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 1wsaA1 LYS 66 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.61 1wsaA1 LYS 66 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.82 1wsaA1 LYS 66 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1wsaA1 VAL 67 H -0.16 0.08 -0.21 -0.55 8.24 7.40 1wsaA1 VAL 67 HA 0.02 0.13 0.47 -0.75 4.13 4.00 1wsaA1 VAL 67 HB -0.06 0.04 0.13 -0.04 2.12 2.19 1wsaA1 VAL 67 HG13 0.08 0.02 -0.10 -0.04 0.97 0.93 1wsaA1 VAL 67 HG23 -0.05 0.01 0.04 -0.04 0.95 0.90 1wsaA1 TRP 68 H -0.06 0.30 -0.26 -0.55 7.97 7.41 1wsaA1 TRP 68 HA -0.08 -0.01 0.37 -0.75 4.62 4.14 1wsaA1 TRP 68 HB2 -0.51 0.21 0.18 -0.04 3.23 3.08 1wsaA1 TRP 68 HB3 -1.30 0.02 -0.07 -0.04 3.23 1.84 1wsaA1 TRP 68 HD1 -0.07 -0.09 -0.14 -0.04 7.22 6.89 1wsaA1 TRP 68 HE1 0.01 -0.07 -0.13 -0.04 10.20 9.97 1wsaA1 TRP 68 HE3 -0.91 0.06 -0.04 -0.04 7.59 6.66 1wsaA1 TRP 68 HZ2 -0.01 -0.04 -0.15 -0.04 7.44 7.21 1wsaA1 TRP 68 HZ3 -0.08 0.05 -0.04 -0.04 7.13 7.02 1wsaA1 TRP 68 HH2 -0.00 0.03 -0.07 -0.04 7.19 7.10 1wsaA1 LEU 69 H 0.12 0.56 -0.08 -0.55 8.37 8.43 1wsaA1 LEU 69 HA 0.30 0.03 0.36 -0.75 4.35 4.29 1wsaA1 LEU 69 HB2 0.08 0.05 0.12 -0.04 1.64 1.86 1wsaA1 LEU 69 HB3 0.11 0.08 -0.01 -0.04 1.64 1.78 1wsaA1 LEU 69 HG 0.17 -0.01 -0.02 -0.04 1.64 1.74 1wsaA1 LEU 69 HD13 0.06 -0.03 -0.38 -0.04 0.93 0.55 1wsaA1 LEU 69 HD23 0.25 0.04 -0.10 -0.04 0.89 1.04 1wsaA1 LYS 70 H 0.09 0.47 -0.19 -0.55 8.42 8.24 1wsaA1 LYS 70 HA 0.06 0.02 0.34 -0.75 4.32 3.99 1wsaA1 LYS 70 HB2 0.04 0.17 0.20 -0.04 1.87 2.24 1wsaA1 LYS 70 HB3 0.07 0.07 0.16 -0.04 1.79 2.04 1wsaA1 LYS 70 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.36 1wsaA1 LYS 70 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 1wsaA1 LYS 70 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1wsaA1 LYS 70 HD3 0.02 0.06 0.06 -0.04 1.68 1.78 1wsaA1 LYS 70 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1wsaA1 LYS 70 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 1wsaA1 LEU 71 H 0.13 0.61 -0.15 -0.55 8.37 8.41 1wsaA1 LEU 71 HA 0.08 -0.02 0.42 -0.75 4.35 4.07 1wsaA1 LEU 71 HB2 0.17 0.25 0.20 -0.04 1.64 2.21 1wsaA1 LEU 71 HB3 0.13 0.01 -0.08 -0.04 1.64 1.66 1wsaA1 LEU 71 HG 0.11 -0.03 -0.05 -0.04 1.64 1.63 1wsaA1 LEU 71 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 1wsaA1 LEU 71 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.83 1wsaA1 ALA 72 H 0.19 0.72 -0.00 -0.55 8.40 8.77 1wsaA1 ALA 72 HA 0.07 -0.01 0.43 -0.75 4.34 4.07 1wsaA1 ALA 72 HB3 0.18 0.02 -0.01 -0.04 1.41 1.56 1wsaA1 LYS 73 H 0.10 0.78 -0.13 -0.55 8.42 8.62 1wsaA1 LYS 73 HA 0.04 0.01 0.40 -0.75 4.32 4.02 1wsaA1 LYS 73 HB2 0.06 0.11 0.12 -0.04 1.87 2.11 1wsaA1 LYS 73 HB3 0.04 -0.07 0.01 -0.04 1.79 1.72 1wsaA1 LYS 73 HG2 0.05 -0.09 -0.02 -0.04 1.46 1.36 1wsaA1 LYS 73 HG3 0.09 0.10 0.04 -0.04 1.46 1.65 1wsaA1 LYS 73 HD2 0.06 -0.02 -0.10 -0.04 1.69 1.59 1wsaA1 LYS 73 HD3 0.04 -0.08 0.00 -0.04 1.68 1.60 1wsaA1 LYS 73 HE2 0.09 -0.09 -0.05 -0.04 2.99 2.90 1wsaA1 LYS 73 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.94 1wsaA1 ARG 74 H 0.05 0.58 -0.12 -0.55 8.46 8.42 1wsaA1 ARG 74 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 1wsaA1 ARG 74 HB2 0.04 0.06 0.14 -0.04 1.90 2.09 1wsaA1 ARG 74 HB3 0.04 0.07 0.14 -0.04 1.80 2.01 1wsaA1 ARG 74 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.55 1wsaA1 ARG 74 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.50 1wsaA1 ARG 74 HD2 0.02 -0.03 0.13 -0.04 3.22 3.30 1wsaA1 ARG 74 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1wsaA1 VAL 75 H 0.04 0.54 -0.31 -0.55 8.24 7.96 1wsaA1 VAL 75 HA 0.02 -0.02 0.41 -0.75 4.13 3.79 1wsaA1 VAL 75 HB 0.03 0.08 0.14 -0.04 2.12 2.33 1wsaA1 VAL 75 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 1wsaA1 VAL 75 HG23 0.03 0.00 -0.08 -0.04 0.95 0.87 1wsaA1 ASN 76 H 0.02 0.62 -0.06 -0.55 8.53 8.56 1wsaA1 ASN 76 HA 0.00 0.01 0.38 -0.75 4.76 4.40 1wsaA1 ASN 76 HB2 0.01 0.13 0.22 -0.04 2.88 3.20 1wsaA1 ASN 76 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 1wsaA1 ASN 76 HD21 -0.02 0.30 0.23 -0.04 7.03 7.50 1wsaA1 ASN 76 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1wsaA1 GLU 77 H 0.02 0.41 -0.32 -0.55 8.60 8.16 1wsaA1 GLU 77 HA 0.01 0.02 0.30 -0.75 4.29 3.86 1wsaA1 GLU 77 HB2 0.01 0.08 0.19 -0.04 2.09 2.34 1wsaA1 GLU 77 HB3 0.01 -0.07 0.03 -0.04 1.99 1.93 1wsaA1 GLU 77 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1wsaA1 GLU 77 HG3 0.02 0.38 0.08 -0.04 2.34 2.78 1wsaA1 LEU 78 H 0.01 0.53 -0.02 -0.55 8.37 8.35 1wsaA1 LEU 78 HA 0.01 -0.06 0.28 -0.75 4.35 3.82 1wsaA1 LEU 78 HB2 0.01 0.08 0.11 -0.04 1.64 1.81 1wsaA1 LEU 78 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1wsaA1 LEU 78 HG 0.01 0.08 0.10 -0.04 1.64 1.79 1wsaA1 LEU 78 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1wsaA1 LEU 78 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1wsaA1 LEU 79 H 0.01 0.49 -0.34 -0.55 8.37 7.98 1wsaA1 LEU 79 HA 0.00 0.16 0.38 -0.75 4.35 4.14 1wsaA1 LEU 79 HB2 0.00 0.18 0.05 -0.04 1.64 1.84 1wsaA1 LEU 79 HB3 0.00 -0.07 -0.07 -0.04 1.64 1.46 1wsaA1 LEU 79 HG -0.00 -0.09 -0.10 -0.04 1.64 1.41 1wsaA1 LEU 79 HD13 0.00 0.03 -0.24 -0.04 0.93 0.68 1wsaA1 LEU 79 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.66 1wsaA1 ALA 80 H 0.00 0.53 -0.28 -0.55 8.40 8.11 1wsaA1 ALA 80 HA -0.00 0.01 0.52 -0.75 4.34 4.12 1wsaA1 ALA 80 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 1wsaA1 GLN 81 H 0.00 0.35 -0.19 -0.55 8.47 8.09 1wsaA1 GLN 81 HA 0.00 -0.06 0.50 -0.75 4.36 4.05 1wsaA1 GLN 81 HB2 0.00 0.20 0.19 -0.04 2.15 2.50 1wsaA1 GLN 81 HB3 0.00 -0.16 0.04 -0.04 2.02 1.86 1wsaA1 GLN 81 HG2 0.00 -0.07 0.01 -0.04 2.40 2.29 1wsaA1 GLN 81 HG3 0.00 0.18 0.06 -0.04 2.39 2.59 1wsaA1 GLN 81 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.80 1wsaA1 GLN 81 HE22 0.01 0.01 -0.14 -0.04 7.69 7.53 1wsaA1 LYS 82 H 0.00 0.08 0.21 -0.55 8.42 8.16 1wsaA1 LYS 82 HA -0.00 0.18 0.29 -0.75 4.32 4.03 1wsaA1 LYS 82 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 1wsaA1 LYS 82 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 1wsaA1 LYS 82 HG2 0.00 0.00 0.00 -0.04 1.46 1.42 1wsaA1 LYS 82 HG3 -0.00 0.05 0.10 -0.04 1.46 1.56 1wsaA1 LYS 82 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.69 1wsaA1 LYS 82 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1wsaA1 LYS 82 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1wsaA1 LYS 82 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1wsaA1 GLU 83 H 0.00 -0.01 -0.38 -0.55 8.60 7.67 1wsaA1 GLU 83 HA 0.00 0.29 0.98 -0.75 4.29 4.81 1wsaA1 GLU 83 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1wsaA1 GLU 83 HB3 0.00 0.02 0.04 -0.04 1.99 2.02 1wsaA1 GLU 83 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 1wsaA1 GLU 83 HG3 0.00 -0.09 -0.01 -0.04 2.34 2.20 1wsaA1 THR 84 H 0.00 0.51 -0.30 -0.55 8.28 7.94 1wsaA1 THR 84 HA 0.01 0.06 0.67 -0.75 4.39 4.37 1wsaA1 THR 84 HB 0.00 0.32 0.22 -0.04 4.32 4.82 1wsaA1 THR 84 HG23 0.01 -0.06 -0.21 -0.04 1.22 0.91 1wsaA1 GLU 85 H 0.00 0.39 0.14 -0.55 8.60 8.59 1wsaA1 GLU 85 HA -0.00 0.07 0.42 -0.75 4.29 4.02 1wsaA1 GLU 85 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.07 1wsaA1 GLU 85 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 1wsaA1 GLU 85 HG2 0.00 0.04 0.18 -0.04 2.34 2.52 1wsaA1 GLU 85 HG3 0.00 -0.16 0.18 -0.04 2.34 2.32 1wsaA1 ALA 86 H 0.00 0.22 0.06 -0.55 8.40 8.13 1wsaA1 ALA 86 HA -0.00 0.18 0.30 -0.75 4.34 4.07 1wsaA1 ALA 86 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.34 1wsaA1 VAL 87 H -0.00 0.59 0.27 -0.55 8.24 8.56 1wsaA1 VAL 87 HA 0.01 0.21 1.00 -0.75 4.13 4.59 1wsaA1 VAL 87 HB 0.01 0.00 0.05 -0.04 2.12 2.14 1wsaA1 VAL 87 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1wsaA1 VAL 87 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1wsaA1 ILE 88 H 0.01 0.62 0.34 -0.55 8.25 8.67 1wsaA1 ILE 88 HA 0.00 0.34 0.91 -0.75 4.18 4.68 1wsaA1 ILE 88 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 1wsaA1 ILE 88 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.31 1wsaA1 ILE 88 HG13 -0.00 -0.02 -0.46 -0.04 1.21 0.69 1wsaA1 ILE 88 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.70 1wsaA1 ILE 88 HD13 -0.01 0.00 -0.23 -0.04 0.88 0.60 1wsaA1 ILE 89 H 0.01 0.66 0.29 -0.55 8.25 8.67 1wsaA1 ILE 89 HA 0.04 0.25 0.99 -0.75 4.18 4.70 1wsaA1 ILE 89 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 1wsaA1 ILE 89 HG12 0.06 -0.02 -0.10 -0.04 1.49 1.39 1wsaA1 ILE 89 HG13 0.04 0.06 -0.19 -0.04 1.21 1.08 1wsaA1 ILE 89 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.84 1wsaA1 ILE 89 HD13 0.02 0.02 -0.24 -0.04 0.88 0.64 1wsaA1 THR 90 H 0.04 0.39 0.20 -0.55 8.28 8.36 1wsaA1 THR 90 HA 0.04 0.29 0.88 -0.75 4.39 4.84 1wsaA1 THR 90 HB 0.02 -0.03 0.08 -0.04 4.32 4.36 1wsaA1 THR 90 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1wsaA1 HIS 91 H 0.11 0.69 0.33 -0.55 8.41 8.99 1wsaA1 HIS 91 HA 0.03 0.03 0.73 -0.75 4.63 4.67 1wsaA1 HIS 91 HB2 0.01 0.06 -0.27 -0.04 3.26 3.02 1wsaA1 HIS 91 HB3 0.01 0.02 -0.13 -0.04 3.20 3.05 1wsaA1 HIS 91 HD2 0.04 0.06 -0.11 -0.04 6.97 6.92 1wsaA1 HIS 91 HE1 0.13 -0.10 -0.24 -0.04 7.75 7.50 1wsaA1 GLY 92 H -0.10 0.10 0.11 -0.55 8.43 7.98 1wsaA1 GLY 92 HA2 0.08 0.17 0.64 -0.51 4.01 4.39 1wsaA1 GLY 92 HA3 0.07 -0.14 0.38 -0.51 4.01 3.81 1wsaA1 THR 93 H 0.12 0.20 0.18 -0.55 8.28 8.23 1wsaA1 THR 93 HA 0.25 0.15 0.32 -0.75 4.39 4.35 1wsaA1 THR 93 HB 0.37 0.06 -0.03 -0.04 4.32 4.69 1wsaA1 THR 93 HG23 0.14 0.00 -0.14 -0.04 1.22 1.18 1wsaA1 ASP 94 H 0.12 0.02 -0.05 -0.55 8.40 7.94 1wsaA1 ASP 94 HA 0.06 0.15 0.24 -0.75 4.63 4.32 1wsaA1 ASP 94 HB2 0.08 -0.17 -0.07 -0.04 2.71 2.51 1wsaA1 ASP 94 HB3 0.05 0.13 -0.10 -0.04 2.70 2.74 1wsaA1 THR 95 H 0.19 -0.00 -0.25 -0.55 8.28 7.67 1wsaA1 THR 95 HA 0.12 0.24 0.80 -0.75 4.39 4.80 1wsaA1 THR 95 HB 0.27 -0.03 0.12 -0.04 4.32 4.64 1wsaA1 THR 95 HG23 0.12 0.00 -0.15 -0.04 1.22 1.15 1wsaA1 MET 96 H 0.18 0.26 -0.38 -0.55 8.47 7.98 1wsaA1 MET 96 HA -0.60 -0.02 0.17 -0.75 4.52 3.32 1wsaA1 MET 96 HB2 0.10 0.22 0.00 -0.04 2.15 2.43 1wsaA1 MET 96 HB3 0.21 0.04 -0.04 -0.04 2.03 2.20 1wsaA1 MET 96 HG2 -0.18 -0.01 -0.22 -0.04 2.63 2.19 1wsaA1 MET 96 HG3 -0.30 -0.03 -0.13 -0.04 2.56 2.05 1wsaA1 MET 96 HE3 -0.03 0.00 -0.49 -0.04 2.10 1.54 1wsaA1 GLU 97 H 0.12 0.14 -0.38 -0.55 8.60 7.94 1wsaA1 GLU 97 HA 0.06 0.07 0.18 -0.75 4.29 3.85 1wsaA1 GLU 97 HB2 0.02 0.33 -0.09 -0.04 2.09 2.31 1wsaA1 GLU 97 HB3 0.09 -0.10 -0.17 -0.04 1.99 1.77 1wsaA1 GLU 97 HG2 0.03 -0.13 -0.13 -0.04 2.34 2.07 1wsaA1 GLU 97 HG3 -0.02 0.04 -0.34 -0.04 2.34 1.98 1wsaA1 GLU 98 H 0.03 0.28 -0.25 -0.55 8.60 8.11 1wsaA1 GLU 98 HA -0.00 0.13 0.64 -0.75 4.29 4.30 1wsaA1 GLU 98 HB2 0.20 0.06 0.13 -0.04 2.09 2.44 1wsaA1 GLU 98 HB3 0.17 0.00 0.01 -0.04 1.99 2.13 1wsaA1 GLU 98 HG2 0.16 0.19 0.00 -0.04 2.34 2.65 1wsaA1 GLU 98 HG3 0.06 -0.07 -0.13 -0.04 2.34 2.16 1wsaA1 THR 99 H -0.13 0.35 -0.06 -0.55 8.28 7.90 1wsaA1 THR 99 HA -0.88 0.04 0.32 -0.75 4.39 3.11 1wsaA1 THR 99 HB -0.38 0.10 0.04 -0.04 4.32 4.04 1wsaA1 THR 99 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.98 1wsaA1 ALA 100 H -0.14 0.52 -0.17 -0.55 8.40 8.06 1wsaA1 ALA 100 HA -0.07 0.03 0.33 -0.75 4.34 3.87 1wsaA1 ALA 100 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 1wsaA1 PHE 101 H 0.07 0.30 -0.47 -0.55 8.34 7.70 1wsaA1 PHE 101 HA -0.05 0.02 0.35 -0.75 4.62 4.19 1wsaA1 PHE 101 HB2 -0.04 0.24 0.17 -0.04 3.15 3.48 1wsaA1 PHE 101 HB3 -0.09 0.01 0.21 -0.04 3.06 3.14 1wsaA1 PHE 101 HD2 -0.02 -0.02 -0.07 -0.04 7.28 7.13 1wsaA1 PHE 101 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.29 1wsaA1 PHE 101 HZ 0.04 0.02 -0.07 -0.04 7.32 7.26 1wsaA1 PHE 102 H -0.08 0.50 -0.17 -0.55 8.34 8.04 1wsaA1 PHE 102 HA -0.35 0.04 0.26 -0.75 4.62 3.82 1wsaA1 PHE 102 HB2 -0.84 0.05 0.08 -0.04 3.15 2.40 1wsaA1 PHE 102 HB3 -0.59 0.04 0.16 -0.04 3.06 2.63 1wsaA1 PHE 102 HD2 -0.16 0.01 -0.11 -0.04 7.28 6.99 1wsaA1 PHE 102 HE2 0.09 0.04 -0.22 -0.04 7.38 7.25 1wsaA1 PHE 102 HZ 0.11 0.02 -0.16 -0.04 7.32 7.26 1wsaA1 LEU 103 H -0.04 0.57 -0.04 -0.55 8.37 8.32 1wsaA1 LEU 103 HA -0.12 -0.01 0.37 -0.75 4.35 3.83 1wsaA1 LEU 103 HB2 -0.06 0.10 0.06 -0.04 1.64 1.70 1wsaA1 LEU 103 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1wsaA1 LEU 103 HG -0.02 0.25 0.05 -0.04 1.64 1.88 1wsaA1 LEU 103 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 1wsaA1 LEU 103 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 1wsaA1 ASN 104 H -0.16 0.47 -0.53 -0.55 8.53 7.77 1wsaA1 ASN 104 HA -0.07 -0.07 0.50 -0.75 4.76 4.37 1wsaA1 ASN 104 HB2 -0.07 0.18 0.20 -0.04 2.88 3.14 1wsaA1 ASN 104 HB3 -0.22 0.20 0.10 -0.04 2.79 2.82 1wsaA1 ASN 104 HD21 0.03 0.01 0.05 -0.04 7.03 7.08 1wsaA1 ASN 104 HD22 0.01 0.06 -0.02 -0.04 7.74 7.76 1wsaA1 LEU 105 H -0.35 0.52 -0.25 -0.55 8.37 7.75 1wsaA1 LEU 105 HA -0.10 0.08 0.76 -0.75 4.35 4.33 1wsaA1 LEU 105 HB2 -0.54 0.15 0.15 -0.04 1.64 1.36 1wsaA1 LEU 105 HB3 -0.38 -0.04 0.07 -0.04 1.64 1.25 1wsaA1 LEU 105 HG -0.38 -0.04 0.04 -0.04 1.64 1.21 1wsaA1 LEU 105 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.72 1wsaA1 LEU 105 HD23 -0.78 -0.00 -0.07 -0.04 0.89 0.00 1wsaA1 THR 106 H -0.22 0.19 -0.26 -0.55 8.28 7.44 1wsaA1 THR 106 HA -0.15 0.21 0.50 -0.75 4.39 4.19 1wsaA1 THR 106 HB -0.63 0.35 -0.03 -0.04 4.32 3.96 1wsaA1 THR 106 HG23 -0.26 -0.04 -0.20 -0.04 1.22 0.67 1wsaA1 VAL 107 H -0.10 0.38 0.17 -0.55 8.24 8.14 1wsaA1 VAL 107 HA -0.03 0.06 0.67 -0.75 4.13 4.08 1wsaA1 VAL 107 HB -0.03 0.03 0.15 -0.04 2.12 2.23 1wsaA1 VAL 107 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1wsaA1 VAL 107 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 1wsaA1 LYS 108 H -0.01 0.15 0.06 -0.55 8.42 8.06 1wsaA1 LYS 108 HA -0.01 0.16 0.65 -0.75 4.32 4.36 1wsaA1 LYS 108 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 1wsaA1 LYS 108 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.90 1wsaA1 LYS 108 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1wsaA1 LYS 108 HG3 -0.02 0.06 -0.11 -0.04 1.46 1.34 1wsaA1 LYS 108 HD2 -0.03 -0.15 -0.69 -0.04 1.69 0.78 1wsaA1 LYS 108 HD3 -0.02 -0.09 -0.07 -0.04 1.68 1.45 1wsaA1 LYS 108 HE2 -0.02 0.11 -0.25 -0.04 2.99 2.78 1wsaA1 LYS 108 HE3 -0.03 0.17 -0.10 -0.04 2.99 2.99 1wsaA1 SER 109 H 0.00 0.39 -0.09 -0.55 8.46 8.21 1wsaA1 SER 109 HA -0.00 0.17 0.76 -0.75 4.49 4.66 1wsaA1 SER 109 HB2 -0.00 0.11 -0.32 -0.04 3.95 3.69 1wsaA1 SER 109 HB3 -0.00 0.02 -0.16 -0.04 3.93 3.74 1wsaA1 GLN 110 H -0.00 0.20 0.17 -0.55 8.47 8.29 1wsaA1 GLN 110 HA 0.02 0.11 0.81 -0.75 4.36 4.55 1wsaA1 GLN 110 HB2 -0.01 0.06 0.05 -0.04 2.15 2.21 1wsaA1 GLN 110 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1wsaA1 GLN 110 HG2 -0.01 0.02 0.01 -0.04 2.40 2.39 1wsaA1 GLN 110 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.20 1wsaA1 GLN 110 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 1wsaA1 GLN 110 HE22 -0.01 0.00 0.02 -0.04 7.69 7.67 1wsaA1 LYS 111 H -0.00 -0.02 -0.02 -0.55 8.42 7.82 1wsaA1 LYS 111 HA -0.01 0.15 0.66 -0.75 4.32 4.36 1wsaA1 LYS 111 HB2 -0.00 -0.13 -0.01 -0.04 1.87 1.68 1wsaA1 LYS 111 HB3 -0.00 0.21 -0.09 -0.04 1.79 1.86 1wsaA1 LYS 111 HG2 -0.01 0.08 0.09 -0.04 1.46 1.58 1wsaA1 LYS 111 HG3 -0.00 -0.21 0.06 -0.04 1.46 1.27 1wsaA1 LYS 111 HD2 -0.00 -0.02 0.08 -0.04 1.69 1.71 1wsaA1 LYS 111 HD3 -0.00 0.11 -0.01 -0.04 1.68 1.74 1wsaA1 LYS 111 HE2 -0.00 -0.10 0.01 -0.04 2.99 2.85 1wsaA1 LYS 111 HE3 -0.00 -0.12 0.02 -0.04 2.99 2.85 1wsaA1 PRO 112 HA -0.02 0.05 0.28 -0.51 4.44 4.24 1wsaA1 PRO 112 HB2 -0.00 -0.09 0.04 -0.04 2.28 2.18 1wsaA1 PRO 112 HB3 -0.00 0.00 -0.04 -0.04 2.02 1.94 1wsaA1 PRO 112 HG2 -0.01 0.33 0.09 -0.04 2.03 2.40 1wsaA1 PRO 112 HG3 -0.02 -0.01 -0.21 -0.04 2.03 1.75 1wsaA1 PRO 112 HD2 -0.01 0.29 0.36 -0.04 3.68 4.28 1wsaA1 PRO 112 HD3 -0.01 0.06 0.33 -0.04 3.65 3.98 1wsaA1 VAL 113 H -0.02 0.29 0.12 -0.55 8.24 8.09 1wsaA1 VAL 113 HA -0.00 0.23 0.84 -0.75 4.13 4.44 1wsaA1 VAL 113 HB -0.02 -0.11 0.18 -0.04 2.12 2.13 1wsaA1 VAL 113 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 1wsaA1 VAL 113 HG23 -0.01 0.06 -0.15 -0.04 0.95 0.81 1wsaA1 VAL 114 H -0.00 0.65 0.28 -0.55 8.24 8.61 1wsaA1 VAL 114 HA -0.01 0.27 1.04 -0.75 4.13 4.68 1wsaA1 VAL 114 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 1wsaA1 VAL 114 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 1wsaA1 VAL 114 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 1wsaA1 LEU 115 H -0.03 0.65 0.36 -0.55 8.37 8.80 1wsaA1 LEU 115 HA -0.01 0.21 0.98 -0.75 4.35 4.78 1wsaA1 LEU 115 HB2 -0.07 0.05 0.12 -0.04 1.64 1.69 1wsaA1 LEU 115 HB3 -0.09 -0.07 -0.06 -0.04 1.64 1.38 1wsaA1 LEU 115 HG -0.00 0.02 -0.03 -0.04 1.64 1.59 1wsaA1 LEU 115 HD13 -0.04 -0.00 -0.21 -0.04 0.93 0.65 1wsaA1 LEU 115 HD23 -0.21 -0.03 -0.12 -0.04 0.89 0.49 1wsaA1 VAL 116 H -0.00 0.63 0.40 -0.55 8.24 8.71 1wsaA1 VAL 116 HA -0.09 0.18 0.78 -0.75 4.13 4.25 1wsaA1 VAL 116 HB -0.03 0.04 -0.04 -0.04 2.12 2.05 1wsaA1 VAL 116 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 1wsaA1 VAL 116 HG23 -0.03 0.08 -0.09 -0.04 0.95 0.88 1wsaA1 GLY 117 H -0.07 0.28 0.19 -0.55 8.43 8.28 1wsaA1 GLY 117 HA2 0.02 0.09 0.58 -0.51 4.01 4.19 1wsaA1 GLY 117 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 1wsaA1 ALA 118 H 0.04 0.23 0.18 -0.55 8.40 8.31 1wsaA1 ALA 118 HA 0.02 0.09 0.82 -0.75 4.34 4.52 1wsaA1 ALA 118 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1wsaA1 MET 119 H 0.05 0.14 0.21 -0.55 8.47 8.32 1wsaA1 MET 119 HA 0.07 0.09 0.64 -0.75 4.52 4.56 1wsaA1 MET 119 HB2 0.06 -0.09 0.17 -0.04 2.15 2.24 1wsaA1 MET 119 HB3 0.05 0.19 -0.05 -0.04 2.03 2.18 1wsaA1 MET 119 HG2 0.13 -0.10 0.03 -0.04 2.63 2.65 1wsaA1 MET 119 HG3 0.10 0.15 0.09 -0.04 2.56 2.86 1wsaA1 MET 119 HE3 0.04 0.05 -0.15 -0.04 2.10 2.00 1wsaA1 ARG 120 H 0.03 -0.09 0.03 -0.55 8.46 7.87 1wsaA1 ARG 120 HA 0.02 0.30 0.97 -0.75 4.34 4.88 1wsaA1 ARG 120 HB2 0.02 -0.30 0.18 -0.04 1.90 1.75 1wsaA1 ARG 120 HB3 0.02 0.18 0.00 -0.04 1.80 1.96 1wsaA1 ARG 120 HG2 0.02 0.06 0.01 -0.04 1.67 1.71 1wsaA1 ARG 120 HG3 0.02 0.09 -0.15 -0.04 1.67 1.59 1wsaA1 ARG 120 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1wsaA1 ARG 120 HD3 0.02 -0.12 0.07 -0.04 3.22 3.15 1wsaA1 PRO 121 HA 0.01 0.09 0.47 -0.51 4.44 4.51 1wsaA1 PRO 121 HB2 0.01 -0.13 -0.01 -0.04 2.28 2.11 1wsaA1 PRO 121 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 1wsaA1 PRO 121 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 1wsaA1 PRO 121 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 1wsaA1 PRO 121 HD2 0.01 0.11 0.23 -0.04 3.68 4.00 1wsaA1 PRO 121 HD3 0.02 0.23 0.24 -0.04 3.65 4.09 1wsaA1 GLY 122 H 0.01 0.20 0.13 -0.55 8.43 8.22 1wsaA1 GLY 122 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 1wsaA1 GLY 122 HA3 0.01 0.10 -0.02 -0.51 4.01 3.59 1wsaA1 SER 123 H 0.01 -0.01 -0.25 -0.55 8.46 7.65 1wsaA1 SER 123 HA 0.01 0.17 0.57 -0.75 4.49 4.48 1wsaA1 SER 123 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1wsaA1 SER 123 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 1wsaA1 SER 124 H 0.01 0.25 -0.69 -0.55 8.46 7.48 1wsaA1 SER 124 HA 0.01 0.05 0.53 -0.75 4.49 4.32 1wsaA1 SER 124 HB2 0.01 -0.11 0.06 -0.04 3.95 3.87 1wsaA1 SER 124 HB3 0.01 0.21 -0.01 -0.04 3.93 4.10 1wsaA1 MET 125 H 0.01 0.09 0.13 -0.55 8.47 8.15 1wsaA1 MET 125 HA 0.01 0.08 0.57 -0.75 4.52 4.43 1wsaA1 MET 125 HB2 0.01 0.00 0.13 -0.04 2.15 2.25 1wsaA1 MET 125 HB3 0.01 0.04 0.13 -0.04 2.03 2.16 1wsaA1 MET 125 HG2 0.01 -0.04 0.08 -0.04 2.63 2.64 1wsaA1 MET 125 HG3 0.01 0.02 -0.13 -0.04 2.56 2.42 1wsaA1 MET 125 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 1wsaA1 SER 126 H 0.01 0.13 0.15 -0.55 8.46 8.20 1wsaA1 SER 126 HA 0.01 0.04 0.28 -0.75 4.49 4.06 1wsaA1 SER 126 HB2 0.01 0.14 -0.31 -0.04 3.95 3.76 1wsaA1 SER 126 HB3 0.01 -0.03 0.15 -0.04 3.93 4.02 1wsaA1 ALA 127 H 0.01 0.18 -0.17 -0.55 8.40 7.87 1wsaA1 ALA 127 HA 0.01 0.01 0.30 -0.75 4.34 3.91 1wsaA1 ALA 127 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1wsaA1 ASP 128 H 0.01 0.08 0.27 -0.55 8.40 8.22 1wsaA1 ASP 128 HA 0.00 0.18 0.75 -0.75 4.63 4.81 1wsaA1 ASP 128 HB2 0.01 -0.03 0.19 -0.04 2.71 2.83 1wsaA1 ASP 128 HB3 0.02 0.10 0.23 -0.04 2.70 3.01 1wsaA1 GLY 129 H 0.01 0.16 -0.05 -0.55 8.43 8.00 1wsaA1 GLY 129 HA2 0.01 0.08 0.29 -0.51 4.01 3.87 1wsaA1 GLY 129 HA3 0.01 0.31 0.22 -0.51 4.01 4.03 1wsaA1 PRO 130 HA 0.02 0.04 0.50 -0.51 4.44 4.49 1wsaA1 PRO 130 HB2 -0.02 0.08 0.06 -0.04 2.28 2.36 1wsaA1 PRO 130 HB3 -0.01 0.13 0.07 -0.04 2.02 2.17 1wsaA1 PRO 130 HG2 -0.00 0.17 0.09 -0.04 2.03 2.24 1wsaA1 PRO 130 HG3 0.00 -0.31 0.13 -0.04 2.03 1.82 1wsaA1 PRO 130 HD2 -0.00 0.39 -0.17 -0.04 3.68 3.86 1wsaA1 PRO 130 HD3 0.00 0.05 0.07 -0.04 3.65 3.73 1wsaA1 MET 131 H -0.02 0.28 -0.13 -0.55 8.47 8.04 1wsaA1 MET 131 HA -0.02 0.09 0.54 -0.75 4.52 4.39 1wsaA1 MET 131 HB2 -0.11 0.04 0.10 -0.04 2.15 2.14 1wsaA1 MET 131 HB3 -0.07 0.07 0.11 -0.04 2.03 2.10 1wsaA1 MET 131 HG2 -0.25 0.03 0.02 -0.04 2.63 2.40 1wsaA1 MET 131 HG3 -0.12 -0.06 -0.05 -0.04 2.56 2.29 1wsaA1 MET 131 HE3 -0.55 0.02 0.02 -0.04 2.10 1.55 1wsaA1 ASN 132 H -0.01 0.50 -0.09 -0.55 8.53 8.39 1wsaA1 ASN 132 HA -0.01 -0.03 0.48 -0.75 4.76 4.44 1wsaA1 ASN 132 HB2 -0.00 0.08 0.18 -0.04 2.88 3.09 1wsaA1 ASN 132 HB3 -0.02 0.05 0.12 -0.04 2.79 2.90 1wsaA1 ASN 132 HD21 0.01 -0.13 0.15 -0.04 7.03 7.02 1wsaA1 ASN 132 HD22 -0.01 0.46 0.24 -0.04 7.74 8.40 1wsaA1 LEU 133 H 0.02 0.54 -0.16 -0.55 8.37 8.23 1wsaA1 LEU 133 HA 0.00 0.02 0.39 -0.75 4.35 4.00 1wsaA1 LEU 133 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1wsaA1 LEU 133 HB3 0.05 0.09 -0.02 -0.04 1.64 1.72 1wsaA1 LEU 133 HG 0.02 -0.10 -0.04 -0.04 1.64 1.48 1wsaA1 LEU 133 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 1wsaA1 LEU 133 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1wsaA1 TYR 134 H 0.12 0.50 -0.07 -0.55 8.29 8.29 1wsaA1 TYR 134 HA -0.02 0.04 0.35 -0.75 4.56 4.17 1wsaA1 TYR 134 HB2 -0.04 0.04 0.11 -0.04 3.06 3.13 1wsaA1 TYR 134 HB3 -0.07 0.00 0.10 -0.04 2.98 2.96 1wsaA1 TYR 134 HD2 -0.05 -0.08 -0.17 -0.04 7.15 6.81 1wsaA1 TYR 134 HE2 -0.00 0.06 -0.37 -0.04 6.85 6.50 1wsaA1 ASN 135 H 0.05 0.49 -0.33 -0.55 8.53 8.19 1wsaA1 ASN 135 HA -0.15 0.03 0.46 -0.75 4.76 4.35 1wsaA1 ASN 135 HB2 -0.02 0.11 0.13 -0.04 2.88 3.06 1wsaA1 ASN 135 HB3 -0.04 -0.00 -0.12 -0.04 2.79 2.59 1wsaA1 ASN 135 HD21 -0.08 -0.13 0.02 -0.04 7.03 6.81 1wsaA1 ASN 135 HD22 -0.03 -0.10 -0.01 -0.04 7.74 7.56 1wsaA1 ALA 136 H -0.04 0.72 -0.06 -0.55 8.40 8.47 1wsaA1 ALA 136 HA -0.04 -0.01 0.30 -0.75 4.34 3.84 1wsaA1 ALA 136 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1wsaA1 VAL 137 H -0.08 0.55 -0.27 -0.55 8.24 7.90 1wsaA1 VAL 137 HA -0.05 -0.01 0.18 -0.75 4.13 3.50 1wsaA1 VAL 137 HB -0.14 0.12 0.05 -0.04 2.12 2.11 1wsaA1 VAL 137 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.70 1wsaA1 VAL 137 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.83 1wsaA1 ASN 138 H -0.22 0.31 -0.32 -0.55 8.53 7.76 1wsaA1 ASN 138 HA -0.14 0.08 0.38 -0.75 4.76 4.34 1wsaA1 ASN 138 HB2 -0.21 -0.02 0.08 -0.04 2.88 2.69 1wsaA1 ASN 138 HB3 -0.12 0.08 -0.06 -0.04 2.79 2.64 1wsaA1 ASN 138 HD21 -1.35 -0.09 -0.07 -0.04 7.03 5.48 1wsaA1 ASN 138 HD22 -0.84 0.50 0.11 -0.04 7.74 7.47 1wsaA1 VAL 139 H -0.08 0.42 -0.29 -0.55 8.24 7.73 1wsaA1 VAL 139 HA -0.02 0.02 0.48 -0.75 4.13 3.86 1wsaA1 VAL 139 HB -0.03 0.10 0.07 -0.04 2.12 2.22 1wsaA1 VAL 139 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 1wsaA1 VAL 139 HG23 -0.08 -0.00 -0.18 -0.04 0.95 0.65 1wsaA1 ALA 140 H -0.03 0.51 -0.08 -0.55 8.40 8.26 1wsaA1 ALA 140 HA 0.00 -0.01 0.22 -0.75 4.34 3.79 1wsaA1 ALA 140 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.23 1wsaA1 ILE 141 H -0.03 0.37 -0.35 -0.55 8.25 7.70 1wsaA1 ILE 141 HA -0.01 0.15 0.61 -0.75 4.18 4.18 1wsaA1 ILE 141 HB -0.02 -0.03 0.13 -0.04 1.89 1.93 1wsaA1 ILE 141 HG12 -0.05 0.24 0.05 -0.04 1.49 1.68 1wsaA1 ILE 141 HG13 -0.03 0.07 -0.24 -0.04 1.21 0.96 1wsaA1 ILE 141 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.74 1wsaA1 ILE 141 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 1wsaA1 ASN 142 H 0.01 0.43 -0.66 -0.55 8.53 7.76 1wsaA1 ASN 142 HA 0.01 0.09 0.76 -0.75 4.76 4.86 1wsaA1 ASN 142 HB2 0.01 0.28 0.19 -0.04 2.88 3.32 1wsaA1 ASN 142 HB3 0.09 -0.04 0.13 -0.04 2.79 2.93 1wsaA1 ASN 142 HD21 0.01 -0.03 0.09 -0.04 7.03 7.06 1wsaA1 ASN 142 HD22 -0.00 0.13 0.08 -0.04 7.74 7.91 1wsaA1 LYS 143 H 0.01 0.17 0.21 -0.55 8.42 8.26 1wsaA1 LYS 143 HA -0.01 0.12 0.33 -0.75 4.32 4.01 1wsaA1 LYS 143 HB2 -0.00 0.06 0.18 -0.04 1.87 2.06 1wsaA1 LYS 143 HB3 0.00 -0.05 0.12 -0.04 1.79 1.82 1wsaA1 LYS 143 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 1wsaA1 LYS 143 HG3 -0.01 0.02 0.07 -0.04 1.46 1.51 1wsaA1 LYS 143 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1wsaA1 LYS 143 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1wsaA1 LYS 143 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1wsaA1 LYS 143 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1wsaA1 ALA 144 H 0.04 0.03 -0.35 -0.55 8.40 7.58 1wsaA1 ALA 144 HA -0.05 0.18 0.66 -0.75 4.34 4.37 1wsaA1 ALA 144 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 1wsaA1 SER 145 H 0.03 0.58 -0.22 -0.55 8.46 8.30 1wsaA1 SER 145 HA -0.39 0.02 0.47 -0.75 4.49 3.83 1wsaA1 SER 145 HB2 0.02 0.18 -0.03 -0.04 3.95 4.08 1wsaA1 SER 145 HB3 0.06 -0.15 0.01 -0.04 3.93 3.80 1wsaA1 THR 146 H -0.07 0.18 -0.45 -0.55 8.28 7.39 1wsaA1 THR 146 HA -0.04 0.12 0.60 -0.75 4.39 4.31 1wsaA1 THR 146 HB -0.04 0.10 0.13 -0.04 4.32 4.47 1wsaA1 THR 146 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.12 1wsaA1 ASN 147 H -0.02 0.55 0.29 -0.55 8.53 8.80 1wsaA1 ASN 147 HA 0.04 -0.04 0.40 -0.75 4.76 4.40 1wsaA1 ASN 147 HB2 -0.04 0.33 -0.17 -0.04 2.88 2.96 1wsaA1 ASN 147 HB3 0.00 -0.05 0.15 -0.04 2.79 2.85 1wsaA1 ASN 147 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.95 1wsaA1 ASN 147 HD22 0.00 -0.01 0.06 -0.04 7.74 7.76 1wsaA1 LYS 148 H -0.09 0.38 -0.46 -0.55 8.42 7.69 1wsaA1 LYS 148 HA -0.10 0.11 0.70 -0.75 4.32 4.27 1wsaA1 LYS 148 HB2 -0.18 0.17 -0.00 -0.04 1.87 1.82 1wsaA1 LYS 148 HB3 -0.18 -0.18 0.03 -0.04 1.79 1.43 1wsaA1 LYS 148 HG2 -0.37 0.25 -0.20 -0.04 1.46 1.11 1wsaA1 LYS 148 HG3 -0.96 -0.11 -0.00 -0.04 1.46 0.35 1wsaA1 LYS 148 HD2 -0.27 -0.14 0.08 -0.04 1.69 1.32 1wsaA1 LYS 148 HD3 -0.19 0.04 -0.04 -0.04 1.68 1.44 1wsaA1 LYS 148 HE2 -0.96 -0.10 -0.01 -0.04 2.99 1.88 1wsaA1 LYS 148 HE3 -0.23 -0.06 -0.04 -0.04 2.99 2.62 1wsaA1 GLY 149 H -0.09 0.03 -0.19 -0.55 8.43 7.64 1wsaA1 GLY 149 HA2 -0.15 0.04 0.23 -0.51 4.01 3.61 1wsaA1 GLY 149 HA3 -0.80 0.10 0.64 -0.51 4.01 3.44 1wsaA1 VAL 150 H -0.13 0.08 0.20 -0.55 8.24 7.84 1wsaA1 VAL 150 HA -0.05 0.22 0.68 -0.75 4.13 4.24 1wsaA1 VAL 150 HB -0.05 -0.05 0.16 -0.04 2.12 2.14 1wsaA1 VAL 150 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1wsaA1 VAL 150 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 1wsaA1 VAL 151 H -0.02 0.56 0.40 -0.55 8.24 8.62 1wsaA1 VAL 151 HA 0.02 0.17 1.02 -0.75 4.13 4.58 1wsaA1 VAL 151 HB 0.05 -0.04 -0.05 -0.04 2.12 2.04 1wsaA1 VAL 151 HG13 0.03 0.06 -0.35 -0.04 0.97 0.67 1wsaA1 VAL 151 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 1wsaA1 ILE 152 H 0.05 0.58 0.28 -0.55 8.25 8.61 1wsaA1 ILE 152 HA -0.06 0.26 1.00 -0.75 4.18 4.63 1wsaA1 ILE 152 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 1wsaA1 ILE 152 HG12 -0.09 0.01 -0.18 -0.04 1.49 1.20 1wsaA1 ILE 152 HG13 0.00 -0.00 -0.35 -0.04 1.21 0.81 1wsaA1 ILE 152 HG23 -0.39 -0.02 -0.24 -0.04 0.93 0.25 1wsaA1 ILE 152 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.60 1wsaA1 VAL 153 H -0.08 0.60 0.26 -0.55 8.24 8.47 1wsaA1 VAL 153 HA -0.01 0.44 1.04 -0.75 4.13 4.84 1wsaA1 VAL 153 HB -0.04 -0.04 0.12 -0.04 2.12 2.11 1wsaA1 VAL 153 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 1wsaA1 VAL 153 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.68 1wsaA1 MET 154 H 0.02 0.56 0.12 -0.55 8.47 8.62 1wsaA1 MET 154 HA -0.04 0.09 0.79 -0.75 4.52 4.60 1wsaA1 MET 154 HB2 -0.03 0.05 -0.02 -0.04 2.15 2.12 1wsaA1 MET 154 HB3 -0.01 0.02 0.04 -0.04 2.03 2.05 1wsaA1 MET 154 HG2 -0.40 -0.02 -0.51 -0.04 2.63 1.66 1wsaA1 MET 154 HG3 -0.92 -0.02 -0.15 -0.04 2.56 1.43 1wsaA1 MET 154 HE3 -0.02 -0.02 -0.21 -0.04 2.10 1.80 1wsaA1 ASN 155 H 0.01 0.12 0.16 -0.55 8.53 8.28 1wsaA1 ASN 155 HA 0.03 0.01 0.39 -0.75 4.76 4.43 1wsaA1 ASN 155 HB2 0.07 0.11 -0.02 -0.04 2.88 3.00 1wsaA1 ASN 155 HB3 0.09 0.16 -0.17 -0.04 2.79 2.83 1wsaA1 ASN 155 HD21 0.06 -0.00 0.02 -0.04 7.03 7.06 1wsaA1 ASN 155 HD22 0.08 0.07 0.05 -0.04 7.74 7.91 1wsaA1 ASP 156 H 0.01 0.02 -0.12 -0.55 8.40 7.77 1wsaA1 ASP 156 HA 0.03 0.11 0.38 -0.75 4.63 4.39 1wsaA1 ASP 156 HB2 0.08 0.22 0.07 -0.04 2.71 3.04 1wsaA1 ASP 156 HB3 0.13 0.00 0.23 -0.04 2.70 3.02 1wsaA1 GLU 157 H 0.03 0.38 -0.47 -0.55 8.60 8.00 1wsaA1 GLU 157 HA -0.04 0.22 1.20 -0.75 4.29 4.92 1wsaA1 GLU 157 HB2 0.10 0.04 0.02 -0.04 2.09 2.21 1wsaA1 GLU 157 HB3 -0.17 -0.06 0.03 -0.04 1.99 1.75 1wsaA1 GLU 157 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.28 1wsaA1 GLU 157 HG3 0.05 0.22 -0.13 -0.04 2.34 2.44 1wsaA1 ILE 158 H -0.15 0.69 0.25 -0.55 8.25 8.48 1wsaA1 ILE 158 HA -0.04 0.38 1.10 -0.75 4.18 4.87 1wsaA1 ILE 158 HB -0.16 -0.13 0.03 -0.04 1.89 1.59 1wsaA1 ILE 158 HG12 -0.11 0.04 -0.33 -0.04 1.49 1.06 1wsaA1 ILE 158 HG13 -0.15 -0.12 -0.66 -0.04 1.21 0.25 1wsaA1 ILE 158 HG23 0.06 0.02 -0.20 -0.04 0.93 0.77 1wsaA1 ILE 158 HD13 -0.50 0.02 -0.28 -0.04 0.88 0.08 1wsaA1 HIS 159 H 0.10 0.62 0.28 -0.55 8.41 8.86 1wsaA1 HIS 159 HA 0.06 0.05 0.97 -0.75 4.63 4.95 1wsaA1 HIS 159 HB2 0.04 -0.04 0.01 -0.04 3.26 3.24 1wsaA1 HIS 159 HB3 0.07 0.09 -0.13 -0.04 3.20 3.19 1wsaA1 HIS 159 HD2 0.04 0.03 -0.24 -0.04 6.97 6.75 1wsaA1 HIS 159 HE1 0.07 -0.07 -0.14 -0.04 7.75 7.57 1wsaA1 ALA 160 H 0.12 0.15 0.17 -0.55 8.40 8.30 1wsaA1 ALA 160 HA 0.04 0.27 0.53 -0.75 4.34 4.43 1wsaA1 ALA 160 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 1wsaA1 ALA 161 H 0.02 0.62 0.29 -0.55 8.40 8.79 1wsaA1 ALA 161 HA 0.08 -0.02 0.10 -0.75 4.34 3.74 1wsaA1 ALA 161 HB3 0.04 -0.02 -0.19 -0.04 1.41 1.20 1wsaA1 ARG 162 H 0.12 0.06 -0.24 -0.55 8.46 7.85 1wsaA1 ARG 162 HA 0.46 0.09 0.41 -0.75 4.34 4.55 1wsaA1 ARG 162 HB2 0.20 0.04 0.07 -0.04 1.90 2.18 1wsaA1 ARG 162 HB3 0.15 -0.08 0.04 -0.04 1.80 1.86 1wsaA1 ARG 162 HG2 0.20 0.03 -0.07 -0.04 1.67 1.79 1wsaA1 ARG 162 HG3 0.41 0.01 0.00 -0.04 1.67 2.05 1wsaA1 ARG 162 HD2 0.17 -0.01 -0.02 -0.04 3.22 3.32 1wsaA1 ARG 162 HD3 0.13 -0.06 -0.07 -0.04 3.22 3.19 1wsaA1 GLU 163 H 0.11 0.06 -0.20 -0.55 8.60 8.01 1wsaA1 GLU 163 HA 0.05 0.16 0.56 -0.75 4.29 4.31 1wsaA1 GLU 163 HB2 0.12 0.02 0.09 -0.04 2.09 2.27 1wsaA1 GLU 163 HB3 0.09 -0.14 0.08 -0.04 1.99 1.97 1wsaA1 GLU 163 HG2 0.10 -0.07 0.02 -0.04 2.34 2.34 1wsaA1 GLU 163 HG3 0.08 0.02 0.03 -0.04 2.34 2.44 1wsaA1 ALA 164 H 0.09 0.30 -0.17 -0.55 8.40 8.08 1wsaA1 ALA 164 HA 0.00 0.23 0.59 -0.75 4.34 4.41 1wsaA1 ALA 164 HB3 0.12 -0.03 -0.09 -0.04 1.41 1.37 1wsaA1 THR 165 H -0.09 0.65 0.40 -0.55 8.28 8.69 1wsaA1 THR 165 HA -0.10 0.01 0.37 -0.75 4.39 3.92 1wsaA1 THR 165 HB -0.07 0.13 -0.01 -0.04 4.32 4.33 1wsaA1 THR 165 HG23 -0.08 0.01 -0.11 -0.04 1.22 1.00 1wsaA1 LYS 166 H -0.28 0.19 0.05 -0.55 8.42 7.83 1wsaA1 LYS 166 HA -0.99 0.12 0.69 -0.75 4.32 3.39 1wsaA1 LYS 166 HB2 -0.75 -0.02 0.03 -0.04 1.87 1.09 1wsaA1 LYS 166 HB3 -0.28 0.03 0.18 -0.04 1.79 1.68 1wsaA1 LYS 166 HG2 -0.24 0.07 -0.10 -0.04 1.46 1.14 1wsaA1 LYS 166 HG3 -0.49 -0.07 -0.06 -0.04 1.46 0.80 1wsaA1 LYS 166 HD2 -0.02 -0.01 -0.26 -0.04 1.69 1.35 1wsaA1 LYS 166 HD3 -0.08 0.02 -0.07 -0.04 1.68 1.51 1wsaA1 LYS 166 HE2 -0.04 0.06 -0.02 -0.04 2.99 2.95 1wsaA1 LYS 166 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 1wsaA1 LEU 167 H -0.27 0.64 0.17 -0.55 8.37 8.37 1wsaA1 LEU 167 HA -0.11 0.15 0.79 -0.75 4.35 4.43 1wsaA1 LEU 167 HB2 -0.10 0.13 0.08 -0.04 1.64 1.70 1wsaA1 LEU 167 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.49 1wsaA1 LEU 167 HG -0.08 -0.02 -0.07 -0.04 1.64 1.42 1wsaA1 LEU 167 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1wsaA1 LEU 167 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 1wsaA1 ASN 168 H -0.13 0.23 0.03 -0.55 8.53 8.12 1wsaA1 ASN 168 HA -0.04 0.18 0.78 -0.75 4.76 4.91 1wsaA1 ASN 168 HB2 -0.03 0.15 -0.17 -0.04 2.88 2.79 1wsaA1 ASN 168 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.66 1wsaA1 ASN 168 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 1wsaA1 ASN 168 HD22 -0.02 0.17 0.06 -0.04 7.74 7.91 1wsaA1 THR 169 H -0.03 0.16 0.13 -0.55 8.28 7.99 1wsaA1 THR 169 HA -0.03 0.16 0.41 -0.75 4.39 4.18 1wsaA1 THR 169 HB -0.01 0.03 0.07 -0.04 4.32 4.36 1wsaA1 THR 169 HG23 -0.03 0.02 0.03 -0.04 1.22 1.20 1wsaA1 THR 170 H -0.01 -0.08 -0.04 -0.55 8.28 7.61 1wsaA1 THR 170 HA 0.01 0.32 1.05 -0.75 4.39 5.02 1wsaA1 THR 170 HB 0.01 0.04 0.05 -0.04 4.32 4.37 1wsaA1 THR 170 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 1wsaA1 ALA 171 H 0.00 -0.06 -0.01 -0.55 8.40 7.78 1wsaA1 ALA 171 HA 0.02 0.09 0.36 -0.75 4.34 4.06 1wsaA1 ALA 171 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1wsaA1 VAL 172 H 0.03 0.19 0.19 -0.55 8.24 8.10 1wsaA1 VAL 172 HA 0.06 0.06 0.53 -0.75 4.13 4.02 1wsaA1 VAL 172 HB 0.04 -0.06 0.20 -0.04 2.12 2.25 1wsaA1 VAL 172 HG13 0.03 0.02 0.12 -0.04 0.97 1.10 1wsaA1 VAL 172 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1wsaA1 ASN 173 H 0.05 0.04 -0.37 -0.55 8.53 7.70 1wsaA1 ASN 173 HA 0.10 0.20 0.71 -0.75 4.76 5.01 1wsaA1 ASN 173 HB2 0.06 0.11 0.13 -0.04 2.88 3.15 1wsaA1 ASN 173 HB3 0.06 0.02 0.02 -0.04 2.79 2.84 1wsaA1 ASN 173 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1wsaA1 ASN 173 HD22 0.03 0.08 -0.02 -0.04 7.74 7.79 1wsaA1 ALA 174 H 0.09 0.35 -0.61 -0.55 8.40 7.68 1wsaA1 ALA 174 HA -0.02 0.03 0.31 -0.75 4.34 3.90 1wsaA1 ALA 174 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 1wsaA1 PHE 175 H 0.25 0.05 -0.40 -0.55 8.34 7.69 1wsaA1 PHE 175 HA -0.11 0.23 0.85 -0.75 4.62 4.83 1wsaA1 PHE 175 HB2 -0.06 -0.05 -0.03 -0.04 3.15 2.97 1wsaA1 PHE 175 HB3 -0.36 0.05 -0.19 -0.04 3.06 2.52 1wsaA1 PHE 175 HD2 -0.09 -0.00 -0.16 -0.04 7.28 6.99 1wsaA1 PHE 175 HE2 -0.03 -0.06 -0.20 -0.04 7.38 7.05 1wsaA1 PHE 175 HZ -0.01 0.06 -0.06 -0.04 7.32 7.27 1wsaA1 ALA 176 H -0.19 0.54 0.40 -0.55 8.40 8.60 1wsaA1 ALA 176 HA 0.05 0.15 0.72 -0.75 4.34 4.50 1wsaA1 ALA 176 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 1wsaA1 SER 177 H 0.12 0.23 -0.15 -0.55 8.46 8.11 1wsaA1 SER 177 HA 0.06 0.47 0.48 -0.75 4.49 4.75 1wsaA1 SER 177 HB2 0.21 -0.12 -0.08 -0.04 3.95 3.92 1wsaA1 SER 177 HB3 0.13 -0.09 0.05 -0.04 3.93 3.98 1wsaA1 PRO 178 HA 0.02 0.05 0.30 -0.51 4.44 4.30 1wsaA1 PRO 178 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1wsaA1 PRO 178 HB3 -0.00 0.03 0.03 -0.04 2.02 2.03 1wsaA1 PRO 178 HG2 -0.03 0.12 0.03 -0.04 2.03 2.11 1wsaA1 PRO 178 HG3 -0.03 -0.02 -0.02 -0.04 2.03 1.93 1wsaA1 PRO 178 HD2 -0.00 0.33 0.09 -0.04 3.68 4.05 1wsaA1 PRO 178 HD3 -0.03 0.10 -0.49 -0.04 3.65 3.19 1wsaA1 ASN 179 H 0.03 0.12 -0.26 -0.55 8.53 7.87 1wsaA1 ASN 179 HA 0.02 0.11 0.68 -0.75 4.76 4.82 1wsaA1 ASN 179 HB2 0.03 0.03 -0.00 -0.04 2.88 2.90 1wsaA1 ASN 179 HB3 0.03 0.02 0.01 -0.04 2.79 2.81 1wsaA1 ASN 179 HD21 0.00 -0.00 -0.14 -0.04 7.03 6.85 1wsaA1 ASN 179 HD22 0.02 0.14 -0.05 -0.04 7.74 7.81 1wsaA1 THR 180 H 0.06 0.08 -0.27 -0.55 8.28 7.60 1wsaA1 THR 180 HA 0.04 0.19 0.91 -0.75 4.39 4.79 1wsaA1 THR 180 HB 0.06 0.07 0.10 -0.04 4.32 4.51 1wsaA1 THR 180 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.10 1wsaA1 GLY 181 H 0.09 0.26 0.27 -0.55 8.43 8.50 1wsaA1 GLY 181 HA2 0.10 -0.03 0.40 -0.51 4.01 3.96 1wsaA1 GLY 181 HA3 0.06 0.15 0.46 -0.51 4.01 4.17 1wsaA1 LYS 182 H 0.02 0.08 0.13 -0.55 8.42 8.10 1wsaA1 LYS 182 HA -0.28 -0.03 0.52 -0.75 4.32 3.77 1wsaA1 LYS 182 HB2 -0.38 0.09 0.15 -0.04 1.87 1.70 1wsaA1 LYS 182 HB3 -0.46 -0.04 0.08 -0.04 1.79 1.33 1wsaA1 LYS 182 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.39 1wsaA1 LYS 182 HG3 -0.00 0.02 -0.22 -0.04 1.46 1.22 1wsaA1 LYS 182 HD2 -0.05 0.21 0.12 -0.04 1.69 1.94 1wsaA1 LYS 182 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.60 1wsaA1 LYS 182 HE2 0.05 0.00 -0.12 -0.04 2.99 2.88 1wsaA1 LYS 182 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1wsaA1 ILE 183 H -0.06 0.79 0.53 -0.55 8.25 8.96 1wsaA1 ILE 183 HA 0.09 0.18 0.92 -0.75 4.18 4.62 1wsaA1 ILE 183 HB 0.14 0.22 0.03 -0.04 1.89 2.23 1wsaA1 ILE 183 HG12 0.07 -0.11 -0.09 -0.04 1.49 1.31 1wsaA1 ILE 183 HG13 0.18 0.03 -0.13 -0.04 1.21 1.25 1wsaA1 ILE 183 HG23 0.07 -0.04 -0.09 -0.04 0.93 0.83 1wsaA1 ILE 183 HD13 0.10 0.01 -0.09 -0.04 0.88 0.86 1wsaA1 GLY 184 H -0.06 0.31 0.37 -0.55 8.43 8.50 1wsaA1 GLY 184 HA2 -0.16 0.12 0.83 -0.51 4.01 4.29 1wsaA1 GLY 184 HA3 -0.42 0.07 0.42 -0.51 4.01 3.57 1wsaA1 THR 185 H -0.22 0.70 0.43 -0.55 8.28 8.63 1wsaA1 THR 185 HA -0.04 0.15 0.99 -0.75 4.39 4.74 1wsaA1 THR 185 HB 0.06 0.05 0.06 -0.04 4.32 4.45 1wsaA1 THR 185 HG23 0.13 -0.01 -0.14 -0.04 1.22 1.16 1wsaA1 VAL 186 H 0.02 0.72 0.07 -0.55 8.24 8.50 1wsaA1 VAL 186 HA -0.01 0.60 0.72 -0.75 4.13 4.69 1wsaA1 VAL 186 HB -0.10 0.06 -0.30 -0.04 2.12 1.74 1wsaA1 VAL 186 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 1wsaA1 VAL 186 HG23 -0.04 -0.02 -0.43 -0.04 0.95 0.41 1wsaA1 TYR 187 H 0.17 0.64 0.13 -0.55 8.29 8.68 1wsaA1 TYR 187 HA 0.05 0.07 0.92 -0.75 4.56 4.84 1wsaA1 TYR 187 HB2 0.07 0.03 -0.03 -0.04 3.06 3.09 1wsaA1 TYR 187 HB3 0.09 0.05 0.13 -0.04 2.98 3.21 1wsaA1 TYR 187 HD2 0.10 0.02 0.02 -0.04 7.15 7.24 1wsaA1 TYR 187 HE2 0.13 -0.01 -0.02 -0.04 6.85 6.91 1wsaA1 TYR 188 H -0.28 0.15 0.06 -0.55 8.29 7.67 1wsaA1 TYR 188 HA -0.02 0.01 0.30 -0.75 4.56 4.09 1wsaA1 TYR 188 HB2 -0.38 0.10 -0.18 -0.04 3.06 2.57 1wsaA1 TYR 188 HB3 -0.13 0.05 0.19 -0.04 2.98 3.05 1wsaA1 TYR 188 HD2 -0.97 0.00 -0.05 -0.04 7.15 6.10 1wsaA1 TYR 188 HE2 -0.15 0.01 -0.00 -0.04 6.85 6.67 1wsaA1 GLY 189 H 0.07 0.00 -0.41 -0.55 8.43 7.55 1wsaA1 GLY 189 HA2 -0.09 -0.00 0.14 -0.51 4.01 3.54 1wsaA1 GLY 189 HA3 0.05 0.14 0.21 -0.51 4.01 3.89 1wsaA1 LYS 190 H 0.09 0.43 -0.55 -0.55 8.42 7.84 1wsaA1 LYS 190 HA 0.02 0.13 0.70 -0.75 4.32 4.42 1wsaA1 LYS 190 HB2 0.07 0.03 0.05 -0.04 1.87 1.98 1wsaA1 LYS 190 HB3 0.12 0.16 0.15 -0.04 1.79 2.19 1wsaA1 LYS 190 HG2 0.11 -0.07 -0.08 -0.04 1.46 1.38 1wsaA1 LYS 190 HG3 0.04 0.06 -0.45 -0.04 1.46 1.07 1wsaA1 LYS 190 HD2 0.03 0.04 -0.02 -0.04 1.69 1.71 1wsaA1 LYS 190 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1wsaA1 LYS 190 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 1wsaA1 LYS 190 HE3 0.04 0.01 -0.12 -0.04 2.99 2.89 1wsaA1 VAL 191 H -0.03 0.23 0.14 -0.55 8.24 8.03 1wsaA1 VAL 191 HA -0.11 0.32 1.14 -0.75 4.13 4.73 1wsaA1 VAL 191 HB -0.16 -0.03 -0.10 -0.04 2.12 1.79 1wsaA1 VAL 191 HG13 -0.04 0.04 -0.13 -0.04 0.97 0.79 1wsaA1 VAL 191 HG23 -0.18 -0.01 -0.23 -0.04 0.95 0.48 1wsaA1 GLU 192 H -0.28 0.66 0.34 -0.55 8.60 8.78 1wsaA1 GLU 192 HA -0.22 0.15 0.84 -0.75 4.29 4.31 1wsaA1 GLU 192 HB2 -0.23 -0.10 0.07 -0.04 2.09 1.79 1wsaA1 GLU 192 HB3 -0.55 0.07 -0.08 -0.04 1.99 1.39 1wsaA1 GLU 192 HG2 -0.04 -0.02 -0.55 -0.04 2.34 1.69 1wsaA1 GLU 192 HG3 0.05 -0.04 -0.14 -0.04 2.34 2.17 1wsaA1 TYR 193 H -0.22 0.24 0.19 -0.55 8.29 7.95 1wsaA1 TYR 193 HA -0.28 0.10 0.94 -0.75 4.56 4.56 1wsaA1 TYR 193 HB2 -0.15 -0.02 0.10 -0.04 3.06 2.94 1wsaA1 TYR 193 HB3 -0.11 0.17 0.05 -0.04 2.98 3.04 1wsaA1 TYR 193 HD2 -0.08 0.00 -0.15 -0.04 7.15 6.87 1wsaA1 TYR 193 HE2 -0.06 -0.06 -0.23 -0.04 6.85 6.46 1wsaA1 PHE 194 H -0.01 0.80 0.50 -0.55 8.34 9.08 1wsaA1 PHE 194 HA 0.05 0.17 1.00 -0.75 4.62 5.08 1wsaA1 PHE 194 HB2 0.02 0.03 -0.05 -0.04 3.15 3.11 1wsaA1 PHE 194 HB3 0.02 -0.04 0.01 -0.04 3.06 3.01 1wsaA1 PHE 194 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.15 1wsaA1 PHE 194 HE2 -0.02 -0.03 -0.11 -0.04 7.38 7.18 1wsaA1 PHE 194 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.12 1wsaA1 THR 195 H 0.15 0.33 0.38 -0.55 8.28 8.59 1wsaA1 THR 195 HA 0.08 0.19 0.60 -0.75 4.39 4.52 1wsaA1 THR 195 HB 0.07 -0.02 0.19 -0.04 4.32 4.52 1wsaA1 THR 195 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 1wsaA1 GLN 196 H 0.05 0.31 0.20 -0.55 8.47 8.48 1wsaA1 GLN 196 HA 0.03 0.05 0.48 -0.75 4.36 4.16 1wsaA1 GLN 196 HB2 -0.01 0.08 0.16 -0.04 2.15 2.34 1wsaA1 GLN 196 HB3 -0.03 0.08 -0.10 -0.04 2.02 1.93 1wsaA1 GLN 196 HG2 0.01 -0.10 -0.08 -0.04 2.40 2.19 1wsaA1 GLN 196 HG3 0.03 0.06 -0.22 -0.04 2.39 2.22 1wsaA1 GLN 196 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1wsaA1 GLN 196 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.55 1wsaA1 SER 197 H 0.03 0.17 0.16 -0.55 8.46 8.28 1wsaA1 SER 197 HA 0.07 0.01 0.62 -0.75 4.49 4.43 1wsaA1 SER 197 HB2 0.06 -0.10 0.16 -0.04 3.95 4.03 1wsaA1 SER 197 HB3 0.12 0.15 0.08 -0.04 3.93 4.24 1wsaA1 VAL 198 H 0.06 0.01 0.24 -0.55 8.24 8.00 1wsaA1 VAL 198 HA 0.03 0.18 0.64 -0.75 4.13 4.22 1wsaA1 VAL 198 HB 0.04 -0.05 0.11 -0.04 2.12 2.17 1wsaA1 VAL 198 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.89 1wsaA1 VAL 198 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 1wsaA1 ARG 199 H 0.08 -0.11 0.07 -0.55 8.46 7.95 1wsaA1 ARG 199 HA -0.01 0.26 0.77 -0.75 4.34 4.61 1wsaA1 ARG 199 HB2 0.11 -0.14 0.09 -0.04 1.90 1.92 1wsaA1 ARG 199 HB3 0.08 0.07 0.07 -0.04 1.80 1.97 1wsaA1 ARG 199 HG2 0.05 -0.09 -0.12 -0.04 1.67 1.46 1wsaA1 ARG 199 HG3 0.08 -0.09 0.00 -0.04 1.67 1.62 1wsaA1 ARG 199 HD2 0.09 0.12 -0.12 -0.04 3.22 3.27 1wsaA1 ARG 199 HD3 0.02 0.29 0.01 -0.04 3.22 3.49 1wsaA1 PRO 200 HA -0.15 -0.01 0.33 -0.51 4.44 4.10 1wsaA1 PRO 200 HB2 -0.36 -0.06 0.01 -0.04 2.28 1.82 1wsaA1 PRO 200 HB3 -0.16 0.15 -0.02 -0.04 2.02 1.94 1wsaA1 PRO 200 HG2 -0.35 0.02 0.06 -0.04 2.03 1.72 1wsaA1 PRO 200 HG3 -0.16 0.02 0.08 -0.04 2.03 1.93 1wsaA1 PRO 200 HD2 -0.20 0.31 0.28 -0.04 3.68 4.02 1wsaA1 PRO 200 HD3 -0.10 0.15 0.34 -0.04 3.65 4.00 1wsaA1 HIS 201 H -0.43 0.20 0.13 -0.55 8.41 7.76 1wsaA1 HIS 201 HA 0.06 0.19 0.70 -0.75 4.63 4.82 1wsaA1 HIS 201 HB2 -0.02 0.02 0.21 -0.04 3.26 3.44 1wsaA1 HIS 201 HB3 0.02 0.01 -0.06 -0.04 3.20 3.13 1wsaA1 HIS 201 HD2 0.02 0.11 -0.10 -0.04 6.97 6.96 1wsaA1 HIS 201 HE1 -0.03 0.12 -0.29 -0.04 7.75 7.50 1wsaA1 THR 202 H 0.09 0.90 0.39 -0.55 8.28 9.11 1wsaA1 THR 202 HA 0.01 0.24 0.41 -0.75 4.39 4.30 1wsaA1 THR 202 HB 0.04 0.04 0.30 -0.04 4.32 4.66 1wsaA1 THR 202 HG23 0.09 -0.03 0.10 -0.04 1.22 1.35 1wsaA1 LEU 203 H -0.00 0.15 0.22 -0.55 8.37 8.20 1wsaA1 LEU 203 HA -0.02 0.06 0.30 -0.75 4.35 3.93 1wsaA1 LEU 203 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 1wsaA1 LEU 203 HB3 -0.04 0.02 -0.10 -0.04 1.64 1.48 1wsaA1 LEU 203 HG -0.02 0.00 -0.01 -0.04 1.64 1.57 1wsaA1 LEU 203 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.64 1wsaA1 LEU 203 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 1wsaA1 ALA 204 H -0.09 0.49 -0.53 -0.55 8.40 7.72 1wsaA1 ALA 204 HA -0.06 0.15 0.79 -0.75 4.34 4.46 1wsaA1 ALA 204 HB3 -0.13 -0.04 0.05 -0.04 1.41 1.24 1wsaA1 SER 205 H -0.00 0.83 -0.31 -0.55 8.46 8.42 1wsaA1 SER 205 HA 0.24 0.04 0.64 -0.75 4.49 4.66 1wsaA1 SER 205 HB2 0.10 -0.14 -0.02 -0.04 3.95 3.85 1wsaA1 SER 205 HB3 0.02 0.25 0.02 -0.04 3.93 4.18 1wsaA1 GLU 206 H -0.04 0.08 0.10 -0.55 8.60 8.20 1wsaA1 GLU 206 HA -0.13 0.14 0.45 -0.75 4.29 4.00 1wsaA1 GLU 206 HB2 -0.22 -0.02 0.08 -0.04 2.09 1.88 1wsaA1 GLU 206 HB3 -0.14 0.00 0.06 -0.04 1.99 1.87 1wsaA1 GLU 206 HG2 -1.15 -0.05 -0.02 -0.04 2.34 1.08 1wsaA1 GLU 206 HG3 -0.98 0.01 -0.30 -0.04 2.34 1.03 1wsaA1 PHE 207 H -0.19 0.06 -0.26 -0.55 8.34 7.41 1wsaA1 PHE 207 HA -0.08 0.12 0.59 -0.75 4.62 4.50 1wsaA1 PHE 207 HB2 -0.23 0.17 -0.05 -0.04 3.15 3.00 1wsaA1 PHE 207 HB3 -0.15 -0.04 -0.09 -0.04 3.06 2.74 1wsaA1 PHE 207 HD2 -0.27 0.08 -0.05 -0.04 7.28 7.01 1wsaA1 PHE 207 HE2 -0.63 0.03 -0.13 -0.04 7.38 6.60 1wsaA1 PHE 207 HZ -0.27 -0.02 -0.09 -0.04 7.32 6.89 1wsaA1 ASP 208 H 0.08 0.27 0.12 -0.55 8.40 8.33 1wsaA1 ASP 208 HA -0.00 0.13 0.72 -0.75 4.63 4.73 1wsaA1 ASP 208 HB2 -0.01 0.13 -0.18 -0.04 2.71 2.61 1wsaA1 ASP 208 HB3 0.01 0.01 0.11 -0.04 2.70 2.78 1wsaA1 ILE 209 H -0.00 0.20 0.07 -0.55 8.25 7.97 1wsaA1 ILE 209 HA 0.05 0.31 1.10 -0.75 4.18 4.88 1wsaA1 ILE 209 HB 0.11 -0.03 0.10 -0.04 1.89 2.03 1wsaA1 ILE 209 HG12 -0.03 -0.04 -0.11 -0.04 1.49 1.27 1wsaA1 ILE 209 HG13 -0.04 0.07 -0.00 -0.04 1.21 1.19 1wsaA1 ILE 209 HG23 0.05 -0.00 -0.17 -0.04 0.93 0.76 1wsaA1 ILE 209 HD13 0.07 -0.00 -0.24 -0.04 0.88 0.67 1wsaA1 SER 210 H 0.02 0.09 -0.03 -0.55 8.46 7.99 1wsaA1 SER 210 HA 0.03 0.08 0.62 -0.75 4.49 4.47 1wsaA1 SER 210 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1wsaA1 SER 210 HB3 0.02 0.02 0.11 -0.04 3.93 4.03 1wsaA1 LYS 211 H 0.03 0.15 0.05 -0.55 8.42 8.10 1wsaA1 LYS 211 HA 0.02 -0.04 0.30 -0.75 4.32 3.85 1wsaA1 LYS 211 HB2 0.02 -0.09 -0.01 -0.04 1.87 1.74 1wsaA1 LYS 211 HB3 0.02 0.70 0.51 -0.04 1.79 2.98 1wsaA1 LYS 211 HG2 0.02 -0.08 -0.04 -0.04 1.46 1.32 1wsaA1 LYS 211 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.39 1wsaA1 LYS 211 HD2 0.03 0.02 -0.53 -0.04 1.69 1.17 1wsaA1 LYS 211 HD3 0.03 -0.05 -0.14 -0.04 1.68 1.48 1wsaA1 LYS 211 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1wsaA1 LYS 211 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 1wsaA1 ILE 212 H 0.04 0.25 -0.69 -0.55 8.25 7.31 1wsaA1 ILE 212 HA 0.04 0.07 0.60 -0.75 4.18 4.13 1wsaA1 ILE 212 HB 0.08 0.06 0.10 -0.04 1.89 2.08 1wsaA1 ILE 212 HG12 0.05 0.03 0.03 -0.04 1.49 1.56 1wsaA1 ILE 212 HG13 0.05 0.01 -0.09 -0.04 1.21 1.13 1wsaA1 ILE 212 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 1wsaA1 ILE 212 HD13 0.07 -0.00 0.06 -0.04 0.88 0.96 1wsaA1 GLU 213 H 0.04 0.08 0.20 -0.55 8.60 8.36 1wsaA1 GLU 213 HA 0.04 0.24 0.98 -0.75 4.29 4.79 1wsaA1 GLU 213 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 1wsaA1 GLU 213 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1wsaA1 GLU 213 HG2 0.02 0.10 -0.30 -0.04 2.34 2.12 1wsaA1 GLU 213 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.23 1wsaA1 GLU 214 H 0.03 0.15 0.16 -0.55 8.60 8.39 1wsaA1 GLU 214 HA -0.00 0.04 0.67 -0.75 4.29 4.24 1wsaA1 GLU 214 HB2 0.01 0.03 0.01 -0.04 2.09 2.10 1wsaA1 GLU 214 HB3 -0.01 0.04 0.05 -0.04 1.99 2.03 1wsaA1 GLU 214 HG2 -0.00 0.19 -0.23 -0.04 2.34 2.25 1wsaA1 GLU 214 HG3 0.01 -0.13 -0.43 -0.04 2.34 1.76 1wsaA1 LEU 215 H -0.01 0.02 0.07 -0.55 8.37 7.91 1wsaA1 LEU 215 HA 0.05 0.26 0.82 -0.75 4.35 4.73 1wsaA1 LEU 215 HB2 -0.00 -0.14 0.08 -0.04 1.64 1.53 1wsaA1 LEU 215 HB3 0.08 0.12 0.05 -0.04 1.64 1.86 1wsaA1 LEU 215 HG 0.11 -0.08 -0.28 -0.04 1.64 1.34 1wsaA1 LEU 215 HD13 0.14 -0.04 -0.04 -0.04 0.93 0.96 1wsaA1 LEU 215 HD23 0.20 0.04 -0.11 -0.04 0.89 0.98 1wsaA1 PRO 216 HA 0.02 0.05 0.46 -0.51 4.44 4.46 1wsaA1 PRO 216 HB2 0.04 -0.04 -0.05 -0.04 2.28 2.20 1wsaA1 PRO 216 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1wsaA1 PRO 216 HG2 0.04 0.17 -0.04 -0.04 2.03 2.16 1wsaA1 PRO 216 HG3 0.04 0.09 -0.02 -0.04 2.03 2.09 1wsaA1 PRO 216 HD2 0.06 0.04 0.14 -0.04 3.68 3.88 1wsaA1 PRO 216 HD3 0.05 0.18 0.20 -0.04 3.65 4.04 1wsaA1 ARG 217 H 0.01 0.20 0.20 -0.55 8.46 8.32 1wsaA1 ARG 217 HA -0.00 0.07 0.61 -0.75 4.34 4.27 1wsaA1 ARG 217 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 1wsaA1 ARG 217 HB3 0.01 0.14 0.11 -0.04 1.80 2.01 1wsaA1 ARG 217 HG2 0.01 -0.08 -0.39 -0.04 1.67 1.16 1wsaA1 ARG 217 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1wsaA1 ARG 217 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 1wsaA1 ARG 217 HD3 0.00 0.10 -0.41 -0.04 3.22 2.87 1wsaA1 VAL 218 H 0.01 0.25 0.12 -0.55 8.24 8.07 1wsaA1 VAL 218 HA 0.04 0.35 0.86 -0.75 4.13 4.62 1wsaA1 VAL 218 HB 0.06 -0.02 0.02 -0.04 2.12 2.14 1wsaA1 VAL 218 HG13 0.07 -0.03 -0.35 -0.04 0.97 0.62 1wsaA1 VAL 218 HG23 0.07 0.00 -0.34 -0.04 0.95 0.64 1wsaA1 ASP 219 H 0.02 0.43 0.27 -0.55 8.40 8.58 1wsaA1 ASP 219 HA 0.02 0.17 0.86 -0.75 4.63 4.92 1wsaA1 ASP 219 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 1wsaA1 ASP 219 HB3 0.02 0.01 -0.05 -0.04 2.70 2.64 1wsaA1 ILE 220 H 0.02 0.21 0.15 -0.55 8.25 8.09 1wsaA1 ILE 220 HA 0.02 0.29 1.11 -0.75 4.18 4.86 1wsaA1 ILE 220 HB 0.03 -0.03 0.09 -0.04 1.89 1.94 1wsaA1 ILE 220 HG12 0.04 0.04 -0.14 -0.04 1.49 1.38 1wsaA1 ILE 220 HG13 0.04 -0.02 -0.22 -0.04 1.21 0.97 1wsaA1 ILE 220 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 1wsaA1 ILE 220 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 1wsaA1 LEU 221 H 0.02 0.70 0.30 -0.55 8.37 8.84 1wsaA1 LEU 221 HA 0.05 0.13 0.81 -0.75 4.35 4.59 1wsaA1 LEU 221 HB2 0.12 -0.02 -0.01 -0.04 1.64 1.68 1wsaA1 LEU 221 HB3 0.09 -0.03 -0.09 -0.04 1.64 1.56 1wsaA1 LEU 221 HG 0.04 0.05 -0.31 -0.04 1.64 1.38 1wsaA1 LEU 221 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 1wsaA1 LEU 221 HD23 0.03 0.04 -0.25 -0.04 0.89 0.67 1wsaA1 TYR 222 H 0.11 0.18 0.11 -0.55 8.29 8.14 1wsaA1 TYR 222 HA -0.12 0.20 0.93 -0.75 4.56 4.81 1wsaA1 TYR 222 HB2 -0.02 -0.01 -0.00 -0.04 3.06 2.99 1wsaA1 TYR 222 HB3 0.02 -0.02 0.10 -0.04 2.98 3.04 1wsaA1 TYR 222 HD2 0.01 -0.04 -0.13 -0.04 7.15 6.96 1wsaA1 TYR 222 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 1wsaA1 ALA 223 H -0.52 0.67 0.22 -0.55 8.40 8.23 1wsaA1 ALA 223 HA -0.18 0.01 0.58 -0.75 4.34 3.99 1wsaA1 ALA 223 HB3 -0.23 -0.02 0.04 -0.04 1.41 1.17 1wsaA1 HIS 224 H -0.28 0.19 0.22 -0.55 8.41 8.00 1wsaA1 HIS 224 HA -0.03 0.10 0.51 -0.75 4.63 4.45 1wsaA1 HIS 224 HB2 -0.01 0.05 0.09 -0.04 3.26 3.36 1wsaA1 HIS 224 HB3 0.06 0.11 -0.11 -0.04 3.20 3.21 1wsaA1 HIS 224 HD2 0.10 0.06 -0.13 -0.04 6.97 6.95 1wsaA1 HIS 224 HE1 -0.10 0.13 -0.04 -0.04 7.75 7.70 1wsaA1 PRO 225 HA -0.01 -0.06 0.51 -0.51 4.44 4.38 1wsaA1 PRO 225 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 1wsaA1 PRO 225 HB3 0.07 0.03 0.13 -0.04 2.02 2.21 1wsaA1 PRO 225 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 1wsaA1 PRO 225 HG3 0.03 0.07 0.07 -0.04 2.03 2.17 1wsaA1 PRO 225 HD2 0.09 0.14 0.22 -0.04 3.68 4.09 1wsaA1 PRO 225 HD3 0.06 0.11 0.13 -0.04 3.65 3.91 1wsaA1 ASP 226 H -0.55 0.07 0.21 -0.55 8.40 7.59 1wsaA1 ASP 226 HA -0.51 0.00 0.39 -0.75 4.63 3.76 1wsaA1 ASP 226 HB2 -0.07 -0.05 -0.42 -0.04 2.71 2.12 1wsaA1 ASP 226 HB3 -0.08 0.08 0.22 -0.04 2.70 2.88 1wsaA1 ASP 227 H -1.69 -0.10 -0.04 -0.55 8.40 6.03 1wsaA1 ASP 227 HA -0.41 0.17 0.58 -0.75 4.63 4.21 1wsaA1 ASP 227 HB2 -0.39 0.25 0.24 -0.04 2.71 2.78 1wsaA1 ASP 227 HB3 -0.06 -0.16 0.05 -0.04 2.70 2.48 1wsaA1 THR 228 H -0.12 0.15 0.19 -0.55 8.28 7.95 1wsaA1 THR 228 HA 0.04 0.26 0.88 -0.75 4.39 4.81 1wsaA1 THR 228 HB 0.02 0.18 0.00 -0.04 4.32 4.48 1wsaA1 THR 228 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1wsaA1 ASP 229 H 0.04 0.22 0.16 -0.55 8.40 8.27 1wsaA1 ASP 229 HA 0.03 0.22 1.01 -0.75 4.63 5.14 1wsaA1 ASP 229 HB2 0.03 0.02 0.19 -0.04 2.71 2.91 1wsaA1 ASP 229 HB3 0.05 0.10 -0.08 -0.04 2.70 2.72 1wsaA1 VAL 230 H 0.02 0.09 0.04 -0.55 8.24 7.84 1wsaA1 VAL 230 HA 0.02 0.18 0.38 -0.75 4.13 3.96 1wsaA1 VAL 230 HB 0.01 0.09 0.09 -0.04 2.12 2.27 1wsaA1 VAL 230 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 1wsaA1 VAL 230 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1wsaA1 LEU 231 H 0.02 0.05 -0.30 -0.55 8.37 7.59 1wsaA1 LEU 231 HA 0.02 0.18 0.52 -0.75 4.35 4.31 1wsaA1 LEU 231 HB2 0.02 -0.00 -0.02 -0.04 1.64 1.60 1wsaA1 LEU 231 HB3 0.02 0.09 0.00 -0.04 1.64 1.71 1wsaA1 LEU 231 HG 0.03 -0.13 -0.04 -0.04 1.64 1.45 1wsaA1 LEU 231 HD13 0.04 0.03 0.01 -0.04 0.93 0.97 1wsaA1 LEU 231 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1wsaA1 VAL 232 H 0.01 0.05 -0.26 -0.55 8.24 7.50 1wsaA1 VAL 232 HA 0.01 0.09 0.33 -0.75 4.13 3.81 1wsaA1 VAL 232 HB 0.01 0.06 0.12 -0.04 2.12 2.27 1wsaA1 VAL 232 HG13 -0.00 0.05 -0.27 -0.04 0.97 0.71 1wsaA1 VAL 232 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 1wsaA1 ASN 233 H 0.01 0.34 -0.13 -0.55 8.53 8.21 1wsaA1 ASN 233 HA 0.01 0.07 0.25 -0.75 4.76 4.34 1wsaA1 ASN 233 HB2 0.01 0.05 0.11 -0.04 2.88 3.02 1wsaA1 ASN 233 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 1wsaA1 ASN 233 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 1wsaA1 ASN 233 HD22 0.01 0.03 -0.15 -0.04 7.74 7.59 1wsaA1 ALA 234 H 0.01 0.43 -0.23 -0.55 8.40 8.06 1wsaA1 ALA 234 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1wsaA1 ALA 234 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1wsaA1 ALA 235 H 0.01 0.49 -0.24 -0.55 8.40 8.11 1wsaA1 ALA 235 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1wsaA1 ALA 235 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1wsaA1 LEU 236 H 0.01 0.59 -0.06 -0.55 8.37 8.36 1wsaA1 LEU 236 HA 0.01 0.10 0.47 -0.75 4.35 4.18 1wsaA1 LEU 236 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 1wsaA1 LEU 236 HB3 0.01 0.09 0.05 -0.04 1.64 1.76 1wsaA1 LEU 236 HG 0.01 0.03 -0.16 -0.04 1.64 1.48 1wsaA1 LEU 236 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1wsaA1 LEU 236 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.73 1wsaA1 GLN 237 H 0.01 0.58 -0.07 -0.55 8.47 8.44 1wsaA1 GLN 237 HA 0.01 0.07 0.41 -0.75 4.36 4.09 1wsaA1 GLN 237 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 1wsaA1 GLN 237 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 1wsaA1 GLN 237 HG2 0.01 0.22 0.07 -0.04 2.40 2.65 1wsaA1 GLN 237 HG3 0.01 -0.10 -0.05 -0.04 2.39 2.21 1wsaA1 GLN 237 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1wsaA1 GLN 237 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1wsaA1 ALA 238 H 0.01 0.29 -0.54 -0.55 8.40 7.61 1wsaA1 ALA 238 HA 0.00 0.08 0.75 -0.75 4.34 4.42 1wsaA1 ALA 238 HB3 0.00 -0.04 0.14 -0.04 1.41 1.48 1wsaA1 GLY 239 H 0.01 0.36 -0.56 -0.55 8.43 7.69 1wsaA1 GLY 239 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 1wsaA1 GLY 239 HA3 0.01 0.03 0.47 -0.51 4.01 4.01 1wsaA1 ALA 240 H 0.01 0.41 0.01 -0.55 8.40 8.29 1wsaA1 ALA 240 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1wsaA1 ALA 240 HB3 0.02 -0.00 -0.12 -0.04 1.41 1.26 1wsaA1 LYS 241 H 0.03 0.70 0.43 -0.55 8.42 9.02 1wsaA1 LYS 241 HA 0.03 0.18 0.81 -0.75 4.32 4.58 1wsaA1 LYS 241 HB2 0.04 0.00 0.13 -0.04 1.87 2.00 1wsaA1 LYS 241 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 1wsaA1 LYS 241 HG2 0.02 0.04 0.13 -0.04 1.46 1.61 1wsaA1 LYS 241 HG3 0.03 -0.08 0.10 -0.04 1.46 1.46 1wsaA1 LYS 241 HD2 0.03 0.00 0.06 -0.04 1.69 1.74 1wsaA1 LYS 241 HD3 0.02 0.10 -0.07 -0.04 1.68 1.69 1wsaA1 LYS 241 HE2 0.02 0.08 0.01 -0.04 2.99 3.05 1wsaA1 LYS 241 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 1wsaA1 GLY 242 H 0.04 0.30 0.32 -0.55 8.43 8.54 1wsaA1 GLY 242 HA2 0.05 0.31 0.87 -0.51 4.01 4.73 1wsaA1 GLY 242 HA3 0.06 -0.01 0.27 -0.51 4.01 3.82 1wsaA1 ILE 243 H 0.03 0.66 0.23 -0.55 8.25 8.62 1wsaA1 ILE 243 HA 0.02 0.19 0.88 -0.75 4.18 4.52 1wsaA1 ILE 243 HB -0.01 0.04 -0.06 -0.04 1.89 1.81 1wsaA1 ILE 243 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 1wsaA1 ILE 243 HG13 0.01 0.07 -0.51 -0.04 1.21 0.75 1wsaA1 ILE 243 HG23 -0.01 -0.04 -0.31 -0.04 0.93 0.53 1wsaA1 ILE 243 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 1wsaA1 ILE 244 H 0.03 0.66 0.21 -0.55 8.25 8.60 1wsaA1 ILE 244 HA -0.01 0.26 0.91 -0.75 4.18 4.58 1wsaA1 ILE 244 HB 0.02 -0.06 0.11 -0.04 1.89 1.92 1wsaA1 ILE 244 HG12 0.06 -0.01 -0.18 -0.04 1.49 1.32 1wsaA1 ILE 244 HG13 0.07 0.01 -0.18 -0.04 1.21 1.07 1wsaA1 ILE 244 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1wsaA1 ILE 244 HD13 0.07 0.03 -0.24 -0.04 0.88 0.70 1wsaA1 HIS 245 H 0.01 0.72 0.21 -0.55 8.41 8.81 1wsaA1 HIS 245 HA -0.07 0.07 0.81 -0.75 4.63 4.68 1wsaA1 HIS 245 HB2 -0.16 0.03 -0.06 -0.04 3.26 3.03 1wsaA1 HIS 245 HB3 -0.17 0.03 0.17 -0.04 3.20 3.19 1wsaA1 HIS 245 HD2 -0.12 0.09 -0.18 -0.04 6.97 6.71 1wsaA1 HIS 245 HE1 -0.08 -0.11 -0.16 -0.04 7.75 7.37 1wsaA1 ALA 246 H -0.25 0.89 0.18 -0.55 8.40 8.67 1wsaA1 ALA 246 HA -0.21 -0.03 0.24 -0.75 4.34 3.59 1wsaA1 ALA 246 HB3 -0.18 0.00 0.03 -0.04 1.41 1.22 1wsaA1 GLY 247 H -0.25 0.60 -0.18 -0.55 8.43 8.05 1wsaA1 GLY 247 HA2 -0.38 0.01 0.37 -0.51 4.01 3.49 1wsaA1 GLY 247 HA3 -0.10 0.13 0.04 -0.51 4.01 3.57 1wsaA1 MET 248 H -0.03 0.66 0.18 -0.55 8.47 8.74 1wsaA1 MET 248 HA -0.08 0.05 0.52 -0.75 4.52 4.26 1wsaA1 MET 248 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 1wsaA1 MET 248 HB3 0.00 0.01 -0.05 -0.04 2.03 1.95 1wsaA1 MET 248 HG2 -0.03 0.09 -0.12 -0.04 2.63 2.53 1wsaA1 MET 248 HG3 -0.05 -0.07 -0.15 -0.04 2.56 2.24 1wsaA1 MET 248 HE3 0.11 0.03 -0.21 -0.04 2.10 1.99 1wsaA1 GLY 249 H -0.04 0.14 0.18 -0.55 8.43 8.17 1wsaA1 GLY 249 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 1wsaA1 GLY 249 HA3 -0.01 0.03 0.41 -0.51 4.01 3.93 1wsaA1 ASN 250 H -0.00 0.14 0.13 -0.55 8.53 8.26 1wsaA1 ASN 250 HA -0.01 0.17 0.46 -0.75 4.76 4.63 1wsaA1 ASN 250 HB2 -0.00 0.01 0.13 -0.04 2.88 2.98 1wsaA1 ASN 250 HB3 0.00 -0.05 0.22 -0.04 2.79 2.92 1wsaA1 ASN 250 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1wsaA1 ASN 250 HD22 0.01 -0.01 0.07 -0.04 7.74 7.76 1wsaA1 GLY 251 H -0.03 0.51 -0.41 -0.55 8.43 7.96 1wsaA1 GLY 251 HA2 -0.03 0.15 0.27 -0.51 4.01 3.89 1wsaA1 GLY 251 HA3 -0.00 0.02 0.21 -0.51 4.01 3.72 1wsaA1 ASN 252 H 0.01 0.53 -0.32 -0.55 8.53 8.20 1wsaA1 ASN 252 HA 0.06 0.21 0.66 -0.75 4.76 4.93 1wsaA1 ASN 252 HB2 0.03 0.02 0.02 -0.04 2.88 2.91 1wsaA1 ASN 252 HB3 0.04 0.06 -0.03 -0.04 2.79 2.82 1wsaA1 ASN 252 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 1wsaA1 ASN 252 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1wsaA1 PRO 253 HA 0.21 0.09 0.85 -0.51 4.44 5.08 1wsaA1 PRO 253 HB2 -0.10 -0.02 -0.11 -0.04 2.28 2.01 1wsaA1 PRO 253 HB3 -0.29 0.08 -0.11 -0.04 2.02 1.65 1wsaA1 PRO 253 HG2 0.01 -0.01 -0.13 -0.04 2.03 1.86 1wsaA1 PRO 253 HG3 -0.01 0.09 -0.05 -0.04 2.03 2.02 1wsaA1 PRO 253 HD2 0.05 0.07 0.16 -0.04 3.68 3.92 1wsaA1 PRO 253 HD3 0.06 0.33 0.19 -0.04 3.65 4.19 1wsaA1 PHE 254 H 0.22 0.09 0.11 -0.55 8.34 8.21 1wsaA1 PHE 254 HA 0.00 0.19 0.55 -0.75 4.62 4.62 1wsaA1 PHE 254 HB2 -0.02 0.13 0.15 -0.04 3.15 3.37 1wsaA1 PHE 254 HB3 -0.03 -0.13 0.14 -0.04 3.06 3.00 1wsaA1 PHE 254 HD2 0.00 -0.02 0.00 -0.04 7.28 7.22 1wsaA1 PHE 254 HE2 0.02 0.10 0.08 -0.04 7.38 7.54 1wsaA1 PHE 254 HZ 0.02 0.11 0.09 -0.04 7.32 7.49 1wsaA1 PRO 255 HA -0.14 0.09 0.30 -0.51 4.44 4.18 1wsaA1 PRO 255 HB2 -0.44 -0.01 0.10 -0.04 2.28 1.90 1wsaA1 PRO 255 HB3 -0.19 0.09 0.09 -0.04 2.02 1.97 1wsaA1 PRO 255 HG2 -0.26 0.07 0.10 -0.04 2.03 1.90 1wsaA1 PRO 255 HG3 -0.17 0.11 0.11 -0.04 2.03 2.04 1wsaA1 PRO 255 HD2 -1.15 0.05 0.22 -0.04 3.68 2.75 1wsaA1 PRO 255 HD3 -0.25 0.21 0.29 -0.04 3.65 3.86 1wsaA1 LEU 256 H -0.46 0.09 -0.31 -0.55 8.37 7.15 1wsaA1 LEU 256 HA -0.02 0.12 0.37 -0.75 4.35 4.07 1wsaA1 LEU 256 HB2 0.16 0.04 0.04 -0.04 1.64 1.84 1wsaA1 LEU 256 HB3 0.39 0.02 -0.11 -0.04 1.64 1.91 1wsaA1 LEU 256 HG 0.09 -0.08 -0.30 -0.04 1.64 1.32 1wsaA1 LEU 256 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1wsaA1 LEU 256 HD23 0.13 0.02 0.00 -0.04 0.89 1.00 1wsaA1 THR 257 H 0.20 0.16 -0.15 -0.55 8.28 7.94 1wsaA1 THR 257 HA 0.03 0.05 0.65 -0.75 4.39 4.37 1wsaA1 THR 257 HB 0.02 0.19 0.18 -0.04 4.32 4.67 1wsaA1 THR 257 HG23 0.15 -0.02 -0.04 -0.04 1.22 1.26 1wsaA1 GLN 258 H -0.01 0.41 -0.44 -0.55 8.47 7.89 1wsaA1 GLN 258 HA -0.01 0.06 0.29 -0.75 4.36 3.94 1wsaA1 GLN 258 HB2 0.00 -0.02 -0.15 -0.04 2.15 1.94 1wsaA1 GLN 258 HB3 -0.01 0.18 0.01 -0.04 2.02 2.16 1wsaA1 GLN 258 HG2 0.05 0.03 -0.29 -0.04 2.40 2.15 1wsaA1 GLN 258 HG3 0.22 -0.02 -0.04 -0.04 2.39 2.52 1wsaA1 GLN 258 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1wsaA1 GLN 258 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.59 1wsaA1 ASN 259 H 0.00 0.39 -0.16 -0.55 8.53 8.21 1wsaA1 ASN 259 HA 0.02 0.08 0.47 -0.75 4.76 4.58 1wsaA1 ASN 259 HB2 0.01 0.12 0.17 -0.04 2.88 3.14 1wsaA1 ASN 259 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.74 1wsaA1 ASN 259 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1wsaA1 ASN 259 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1wsaA1 ALA 260 H 0.02 0.37 -0.14 -0.55 8.40 8.10 1wsaA1 ALA 260 HA 0.02 0.05 0.48 -0.75 4.34 4.13 1wsaA1 ALA 260 HB3 0.01 -0.00 0.19 -0.04 1.41 1.57 1wsaA1 LEU 261 H 0.01 0.51 -0.30 -0.55 8.37 8.04 1wsaA1 LEU 261 HA -0.02 -0.01 0.34 -0.75 4.35 3.91 1wsaA1 LEU 261 HB2 -0.06 0.07 0.07 -0.04 1.64 1.68 1wsaA1 LEU 261 HB3 -0.45 0.00 -0.05 -0.04 1.64 1.10 1wsaA1 LEU 261 HG -0.19 0.13 -0.02 -0.04 1.64 1.52 1wsaA1 LEU 261 HD13 -0.72 -0.04 -0.16 -0.04 0.93 -0.03 1wsaA1 LEU 261 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.53 1wsaA1 GLU 262 H 0.16 0.44 -0.20 -0.55 8.60 8.45 1wsaA1 GLU 262 HA 0.22 0.19 0.61 -0.75 4.29 4.56 1wsaA1 GLU 262 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.13 1wsaA1 GLU 262 HB3 0.05 0.03 0.23 -0.04 1.99 2.27 1wsaA1 GLU 262 HG2 0.00 -0.03 -0.19 -0.04 2.34 2.08 1wsaA1 GLU 262 HG3 -0.03 0.08 0.09 -0.04 2.34 2.43 1wsaA1 LYS 263 H 0.06 0.46 -0.10 -0.55 8.42 8.28 1wsaA1 LYS 263 HA 0.03 0.06 0.49 -0.75 4.32 4.15 1wsaA1 LYS 263 HB2 0.03 0.08 0.16 -0.04 1.87 2.09 1wsaA1 LYS 263 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1wsaA1 LYS 263 HG2 0.02 0.19 0.05 -0.04 1.46 1.68 1wsaA1 LYS 263 HG3 0.02 -0.07 0.00 -0.04 1.46 1.37 1wsaA1 LYS 263 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1wsaA1 LYS 263 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1wsaA1 LYS 263 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 1wsaA1 LYS 263 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1wsaA1 ALA 264 H 0.05 0.40 -0.16 -0.55 8.40 8.15 1wsaA1 ALA 264 HA 0.03 0.06 0.41 -0.75 4.34 4.09 1wsaA1 ALA 264 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 1wsaA1 ALA 265 H 0.11 0.27 -0.46 -0.55 8.40 7.78 1wsaA1 ALA 265 HA 0.09 0.47 0.67 -0.75 4.34 4.81 1wsaA1 ALA 265 HB3 0.19 0.04 0.16 -0.04 1.41 1.76 1wsaA1 LYS 266 H 0.05 0.27 -0.25 -0.55 8.42 7.94 1wsaA1 LYS 266 HA 0.02 0.08 0.63 -0.75 4.32 4.30 1wsaA1 LYS 266 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 1wsaA1 LYS 266 HB3 0.01 -0.08 0.10 -0.04 1.79 1.78 1wsaA1 LYS 266 HG2 0.00 -0.05 0.06 -0.04 1.46 1.44 1wsaA1 LYS 266 HG3 0.02 0.26 0.14 -0.04 1.46 1.83 1wsaA1 LYS 266 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1wsaA1 LYS 266 HD3 0.00 -0.08 0.03 -0.04 1.68 1.60 1wsaA1 LYS 266 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1wsaA1 LYS 266 HE3 -0.02 0.07 0.00 -0.04 2.99 3.00 1wsaA1 SER 267 H 0.03 0.24 -0.26 -0.55 8.46 7.93 1wsaA1 SER 267 HA 0.02 0.05 0.55 -0.75 4.49 4.35 1wsaA1 SER 267 HB2 0.03 0.05 0.06 -0.04 3.95 4.05 1wsaA1 SER 267 HB3 0.02 -0.03 0.15 -0.04 3.93 4.03 1wsaA1 GLY 268 H 0.04 0.18 -1.12 -0.55 8.43 6.98 1wsaA1 GLY 268 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 1wsaA1 GLY 268 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 1wsaA1 VAL 269 H 0.04 0.44 -0.11 -0.55 8.24 8.06 1wsaA1 VAL 269 HA 0.04 0.20 0.58 -0.75 4.13 4.19 1wsaA1 VAL 269 HB 0.04 0.04 -0.12 -0.04 2.12 2.04 1wsaA1 VAL 269 HG13 0.03 -0.06 -0.56 -0.04 0.97 0.34 1wsaA1 VAL 269 HG23 0.03 0.04 -0.06 -0.04 0.95 0.91 1wsaA1 VAL 270 H 0.05 0.78 0.37 -0.55 8.24 8.90 1wsaA1 VAL 270 HA 0.08 0.16 0.78 -0.75 4.13 4.40 1wsaA1 VAL 270 HB 0.08 -0.04 0.19 -0.04 2.12 2.31 1wsaA1 VAL 270 HG13 0.12 -0.04 -0.22 -0.04 0.97 0.80 1wsaA1 VAL 270 HG23 0.07 0.05 0.02 -0.04 0.95 1.05 1wsaA1 VAL 271 H 0.10 0.34 0.16 -0.55 8.24 8.28 1wsaA1 VAL 271 HA -0.04 0.16 0.83 -0.75 4.13 4.33 1wsaA1 VAL 271 HB 0.01 0.07 0.12 -0.04 2.12 2.27 1wsaA1 VAL 271 HG13 -0.71 -0.04 -0.21 -0.04 0.97 -0.04 1wsaA1 VAL 271 HG23 -0.05 0.06 -0.16 -0.04 0.95 0.75 1wsaA1 ALA 272 H -0.04 0.60 0.26 -0.55 8.40 8.68 1wsaA1 ALA 272 HA -0.06 0.12 0.87 -0.75 4.34 4.52 1wsaA1 ALA 272 HB3 -0.10 0.00 -0.08 -0.04 1.41 1.20 1wsaA1 ARG 273 H -0.08 0.85 0.37 -0.55 8.46 9.04 1wsaA1 ARG 273 HA -0.04 0.06 0.96 -0.75 4.34 4.57 1wsaA1 ARG 273 HB2 -0.01 0.01 0.27 -0.04 1.90 2.13 1wsaA1 ARG 273 HB3 -0.00 0.10 0.16 -0.04 1.80 2.01 1wsaA1 ARG 273 HG2 -0.12 -0.03 0.01 -0.04 1.67 1.49 1wsaA1 ARG 273 HG3 -0.10 -0.03 -0.05 -0.04 1.67 1.45 1wsaA1 ARG 273 HD2 0.07 0.38 0.11 -0.04 3.22 3.74 1wsaA1 ARG 273 HD3 0.21 -0.11 -0.04 -0.04 3.22 3.23 1wsaA1 SER 274 H -0.07 0.60 0.24 -0.55 8.46 8.69 1wsaA1 SER 274 HA -0.09 0.21 0.75 -0.75 4.49 4.60 1wsaA1 SER 274 HB2 -0.09 0.02 -0.13 -0.04 3.95 3.71 1wsaA1 SER 274 HB3 -0.09 -0.05 -0.11 -0.04 3.93 3.64 1wsaA1 SER 275 H -0.08 0.28 0.17 -0.55 8.46 8.28 1wsaA1 SER 275 HA -0.14 0.16 0.79 -0.75 4.49 4.55 1wsaA1 SER 275 HB2 -0.06 0.02 -0.20 -0.04 3.95 3.66 1wsaA1 SER 275 HB3 -0.06 0.03 -0.05 -0.04 3.93 3.81 1wsaA1 ARG 276 H -0.20 0.75 0.11 -0.55 8.46 8.57 1wsaA1 ARG 276 HA -0.12 0.07 0.63 -0.75 4.34 4.17 1wsaA1 ARG 276 HB2 -0.77 -0.01 0.10 -0.04 1.90 1.18 1wsaA1 ARG 276 HB3 -0.54 0.13 -0.00 -0.04 1.80 1.34 1wsaA1 ARG 276 HG2 -0.10 0.06 -0.57 -0.04 1.67 1.02 1wsaA1 ARG 276 HG3 -0.10 0.01 -0.09 -0.04 1.67 1.44 1wsaA1 ARG 276 HD2 -0.21 0.11 -0.15 -0.04 3.22 2.93 1wsaA1 ARG 276 HD3 -0.09 -0.14 0.03 -0.04 3.22 2.98 1wsaA1 VAL 277 H -0.08 0.06 -0.09 -0.55 8.24 7.59 1wsaA1 VAL 277 HA -0.02 0.05 0.43 -0.75 4.13 3.84 1wsaA1 VAL 277 HB -0.04 0.02 0.12 -0.04 2.12 2.18 1wsaA1 VAL 277 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1wsaA1 VAL 277 HG23 -0.03 -0.04 0.13 -0.04 0.95 0.97 1wsaA1 GLY 278 H -0.03 0.10 -0.29 -0.55 8.43 7.66 1wsaA1 GLY 278 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 1wsaA1 GLY 278 HA3 -0.01 0.26 0.94 -0.51 4.01 4.69 1wsaA1 SER 279 H -0.02 0.21 -0.14 -0.55 8.46 7.96 1wsaA1 SER 279 HA -0.01 0.12 0.26 -0.75 4.49 4.11 1wsaA1 SER 279 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 1wsaA1 SER 279 HB3 -0.01 0.12 -0.12 -0.04 3.93 3.88 1wsaA1 GLY 280 H 0.00 0.13 -0.01 -0.55 8.43 8.01 1wsaA1 GLY 280 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1wsaA1 GLY 280 HA3 -0.00 0.16 0.64 -0.51 4.01 4.29 1wsaA1 SER 281 H 0.01 0.13 0.06 -0.55 8.46 8.11 1wsaA1 SER 281 HA 0.00 0.29 0.24 -0.75 4.49 4.27 1wsaA1 SER 281 HB2 0.02 0.05 -0.12 -0.04 3.95 3.86 1wsaA1 SER 281 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1wsaA1 THR 282 H -0.02 0.53 -0.04 -0.55 8.28 8.21 1wsaA1 THR 282 HA -0.01 0.04 0.55 -0.75 4.39 4.22 1wsaA1 THR 282 HB -0.05 -0.05 0.18 -0.04 4.32 4.36 1wsaA1 THR 282 HG23 -0.03 0.00 -0.34 -0.04 1.22 0.81 1wsaA1 THR 283 H 0.00 0.19 -0.10 -0.55 8.28 7.83 1wsaA1 THR 283 HA 0.01 0.08 0.47 -0.75 4.39 4.20 1wsaA1 THR 283 HB 0.01 0.20 0.03 -0.04 4.32 4.51 1wsaA1 THR 283 HG23 0.01 0.02 -0.08 -0.04 1.22 1.14 1wsaA1 GLN 284 H 0.02 0.15 0.13 -0.55 8.47 8.22 1wsaA1 GLN 284 HA 0.02 0.06 0.68 -0.75 4.36 4.37 1wsaA1 GLN 284 HB2 0.03 0.04 0.10 -0.04 2.15 2.27 1wsaA1 GLN 284 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 1wsaA1 GLN 284 HG2 0.04 -0.07 0.07 -0.04 2.40 2.40 1wsaA1 GLN 284 HG3 0.04 0.06 0.04 -0.04 2.39 2.48 1wsaA1 GLN 284 HE21 0.05 0.04 -0.01 -0.04 6.97 7.00 1wsaA1 GLN 284 HE22 0.05 0.02 0.01 -0.04 7.69 7.72 1wsaA1 GLU 285 H 0.02 0.04 0.12 -0.55 8.60 8.24 1wsaA1 GLU 285 HA 0.01 0.02 0.33 -0.75 4.29 3.90 1wsaA1 GLU 285 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 1wsaA1 GLU 285 HB3 0.01 -0.09 0.01 -0.04 1.99 1.88 1wsaA1 GLU 285 HG2 0.01 0.11 -0.39 -0.04 2.34 2.02 1wsaA1 GLU 285 HG3 0.01 0.03 0.19 -0.04 2.34 2.53 1wsaA1 ALA 286 H 0.01 0.07 -0.31 -0.55 8.40 7.62 1wsaA1 ALA 286 HA 0.01 0.19 0.64 -0.75 4.34 4.43 1wsaA1 ALA 286 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1wsaA1 GLU 287 H 0.01 0.15 0.10 -0.55 8.60 8.32 1wsaA1 GLU 287 HA 0.01 0.19 0.47 -0.75 4.29 4.21 1wsaA1 GLU 287 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1wsaA1 GLU 287 HB3 0.01 0.01 -0.08 -0.04 1.99 1.89 1wsaA1 GLU 287 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 1wsaA1 GLU 287 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.25 1wsaA1 VAL 288 H 0.03 0.09 -0.03 -0.55 8.24 7.78 1wsaA1 VAL 288 HA 0.01 0.22 1.00 -0.75 4.13 4.60 1wsaA1 VAL 288 HB 0.07 0.04 0.02 -0.04 2.12 2.21 1wsaA1 VAL 288 HG13 0.07 0.01 0.01 -0.04 0.97 1.02 1wsaA1 VAL 288 HG23 0.17 -0.01 -0.23 -0.04 0.95 0.84 1wsaA1 ASP 289 H -0.03 0.23 0.07 -0.55 8.40 8.12 1wsaA1 ASP 289 HA -0.02 0.09 0.76 -0.75 4.63 4.71 1wsaA1 ASP 289 HB2 -0.03 0.12 0.09 -0.04 2.71 2.85 1wsaA1 ASP 289 HB3 -0.07 0.01 0.19 -0.04 2.70 2.78 1wsaA1 ASP 290 H -0.00 0.22 0.06 -0.55 8.40 8.13 1wsaA1 ASP 290 HA -0.11 0.07 0.39 -0.75 4.63 4.23 1wsaA1 ASP 290 HB2 0.04 -0.05 0.04 -0.04 2.71 2.70 1wsaA1 ASP 290 HB3 0.09 0.46 -0.16 -0.04 2.70 3.05 1wsaA1 LYS 291 H -0.02 0.04 -0.06 -0.55 8.42 7.82 1wsaA1 LYS 291 HA -0.02 0.15 0.42 -0.75 4.32 4.12 1wsaA1 LYS 291 HB2 -0.02 -0.09 0.15 -0.04 1.87 1.86 1wsaA1 LYS 291 HB3 -0.02 0.09 0.05 -0.04 1.79 1.87 1wsaA1 LYS 291 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 1wsaA1 LYS 291 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 1wsaA1 LYS 291 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1wsaA1 LYS 291 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1wsaA1 LYS 291 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1wsaA1 LYS 291 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1wsaA1 LYS 292 H -0.07 -0.02 -0.18 -0.55 8.42 7.60 1wsaA1 LYS 292 HA -0.07 0.08 0.20 -0.75 4.32 3.78 1wsaA1 LYS 292 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 1wsaA1 LYS 292 HB3 -0.09 0.01 0.06 -0.04 1.79 1.72 1wsaA1 LYS 292 HG2 -0.08 0.07 -0.05 -0.04 1.46 1.37 1wsaA1 LYS 292 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1wsaA1 LYS 292 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.57 1wsaA1 LYS 292 HD3 -0.08 -0.00 -0.05 -0.04 1.68 1.50 1wsaA1 LYS 292 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1wsaA1 LYS 292 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1wsaA1 LEU 293 H -0.24 0.20 -0.30 -0.55 8.37 7.48 1wsaA1 LEU 293 HA -0.28 0.14 0.74 -0.75 4.35 4.20 1wsaA1 LEU 293 HB2 -0.93 -0.02 0.01 -0.04 1.64 0.66 1wsaA1 LEU 293 HB3 -1.17 -0.01 0.01 -0.04 1.64 0.42 1wsaA1 LEU 293 HG -0.24 0.00 0.01 -0.04 1.64 1.37 1wsaA1 LEU 293 HD13 -0.21 -0.03 -0.06 -0.04 0.93 0.59 1wsaA1 LEU 293 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.64 1wsaA1 GLY 294 H -0.21 0.51 -0.06 -0.55 8.43 8.12 1wsaA1 GLY 294 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1wsaA1 GLY 294 HA3 -0.03 0.09 0.48 -0.51 4.01 4.04 1wsaA1 PHE 295 H -0.08 0.07 0.15 -0.55 8.34 7.93 1wsaA1 PHE 295 HA 0.01 0.31 0.83 -0.75 4.62 5.01 1wsaA1 PHE 295 HB2 -0.01 -0.18 -0.09 -0.04 3.15 2.83 1wsaA1 PHE 295 HB3 -0.01 0.03 0.04 -0.04 3.06 3.07 1wsaA1 PHE 295 HD2 -0.02 0.05 -0.28 -0.04 7.28 6.99 1wsaA1 PHE 295 HE2 -0.04 0.10 -0.25 -0.04 7.38 7.15 1wsaA1 PHE 295 HZ -0.06 0.02 -0.19 -0.04 7.32 7.06 1wsaA1 VAL 296 H 0.12 0.56 0.45 -0.55 8.24 8.82 1wsaA1 VAL 296 HA 0.09 0.09 0.76 -0.75 4.13 4.32 1wsaA1 VAL 296 HB 0.12 0.08 -0.05 -0.04 2.12 2.22 1wsaA1 VAL 296 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 1wsaA1 VAL 296 HG23 0.16 -0.01 -0.08 -0.04 0.95 0.98 1wsaA1 ALA 297 H 0.03 0.19 0.14 -0.55 8.40 8.21 1wsaA1 ALA 297 HA -0.06 0.17 1.00 -0.75 4.34 4.69 1wsaA1 ALA 297 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 1wsaA1 THR 298 H -0.22 0.70 0.25 -0.55 8.28 8.46 1wsaA1 THR 298 HA -0.96 0.07 0.18 -0.75 4.39 2.93 1wsaA1 THR 298 HB -0.37 -0.03 0.05 -0.04 4.32 3.93 1wsaA1 THR 298 HG23 -0.60 -0.01 -0.26 -0.04 1.22 0.32 1wsaA1 GLU 299 H -0.06 0.18 -0.41 -0.55 8.60 7.77 1wsaA1 GLU 299 HA 0.00 0.01 0.17 -0.75 4.29 3.72 1wsaA1 GLU 299 HB2 0.10 0.30 -0.01 -0.04 2.09 2.43 1wsaA1 GLU 299 HB3 0.05 -0.10 0.13 -0.04 1.99 2.04 1wsaA1 GLU 299 HG2 0.03 -0.09 -0.04 -0.04 2.34 2.20 1wsaA1 GLU 299 HG3 0.05 0.18 -0.19 -0.04 2.34 2.34 1wsaA1 SER 300 H 0.07 0.25 0.11 -0.55 8.46 8.34 1wsaA1 SER 300 HA 0.02 0.12 0.33 -0.75 4.49 4.20 1wsaA1 SER 300 HB2 0.04 -0.06 0.06 -0.04 3.95 3.96 1wsaA1 SER 300 HB3 0.06 0.10 0.17 -0.04 3.93 4.22 1wsaA1 LEU 301 H 0.00 0.59 -0.09 -0.55 8.37 8.33 1wsaA1 LEU 301 HA -0.02 0.12 0.84 -0.75 4.35 4.53 1wsaA1 LEU 301 HB2 0.07 0.14 -0.13 -0.04 1.64 1.68 1wsaA1 LEU 301 HB3 -0.02 -0.12 -0.16 -0.04 1.64 1.30 1wsaA1 LEU 301 HG 0.13 0.07 -0.43 -0.04 1.64 1.36 1wsaA1 LEU 301 HD13 0.35 0.02 -0.13 -0.04 0.93 1.12 1wsaA1 LEU 301 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 1wsaA1 ASN 302 H -0.08 0.15 0.11 -0.55 8.53 8.18 1wsaA1 ASN 302 HA -0.04 0.19 0.43 -0.75 4.76 4.58 1wsaA1 ASN 302 HB2 -0.04 0.05 0.16 -0.04 2.88 3.01 1wsaA1 ASN 302 HB3 -0.05 0.12 0.05 -0.04 2.79 2.88 1wsaA1 ASN 302 HD21 -0.07 -0.00 0.01 -0.04 7.03 6.93 1wsaA1 ASN 302 HD22 -0.05 0.10 0.03 -0.04 7.74 7.77 1wsaA1 PRO 303 HA -0.02 0.09 0.43 -0.51 4.44 4.44 1wsaA1 PRO 303 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1wsaA1 PRO 303 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 1wsaA1 PRO 303 HG2 -0.03 0.10 0.06 -0.04 2.03 2.11 1wsaA1 PRO 303 HG3 -0.06 -0.09 0.04 -0.04 2.03 1.87 1wsaA1 PRO 303 HD2 -0.02 0.10 0.24 -0.04 3.68 3.97 1wsaA1 PRO 303 HD3 -0.04 0.22 0.28 -0.04 3.65 4.07 1wsaA1 GLN 304 H -0.01 0.16 -0.13 -0.55 8.47 7.95 1wsaA1 GLN 304 HA 0.05 0.15 0.53 -0.75 4.36 4.34 1wsaA1 GLN 304 HB2 0.06 0.02 0.06 -0.04 2.15 2.25 1wsaA1 GLN 304 HB3 0.03 0.02 0.04 -0.04 2.02 2.08 1wsaA1 GLN 304 HG2 -0.03 0.02 -0.09 -0.04 2.40 2.26 1wsaA1 GLN 304 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 1wsaA1 GLN 304 HE21 -0.03 0.07 0.04 -0.04 6.97 7.01 1wsaA1 GLN 304 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 1wsaA1 LYS 305 H -0.08 0.12 -0.31 -0.55 8.42 7.59 1wsaA1 LYS 305 HA -0.17 0.14 0.82 -0.75 4.32 4.37 1wsaA1 LYS 305 HB2 -0.32 -0.06 0.09 -0.04 1.87 1.54 1wsaA1 LYS 305 HB3 -1.12 0.10 0.05 -0.04 1.79 0.78 1wsaA1 LYS 305 HG2 -0.33 0.02 -0.02 -0.04 1.46 1.09 1wsaA1 LYS 305 HG3 -0.17 -0.18 -0.17 -0.04 1.46 0.90 1wsaA1 LYS 305 HD2 -0.52 0.10 0.08 -0.04 1.69 1.30 1wsaA1 LYS 305 HD3 -0.13 0.08 -0.00 -0.04 1.68 1.59 1wsaA1 LYS 305 HE2 -0.12 -0.15 0.00 -0.04 2.99 2.68 1wsaA1 LYS 305 HE3 -0.22 -0.20 0.05 -0.04 2.99 2.57 1wsaA1 ALA 306 H -0.02 0.59 -0.11 -0.55 8.40 8.31 1wsaA1 ALA 306 HA 0.33 0.10 0.27 -0.75 4.34 4.29 1wsaA1 ALA 306 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 1wsaA1 ARG 307 H 0.09 0.27 -0.55 -0.55 8.46 7.72 1wsaA1 ARG 307 HA 0.14 0.03 0.34 -0.75 4.34 4.10 1wsaA1 ARG 307 HB2 0.08 -0.00 -0.02 -0.04 1.90 1.92 1wsaA1 ARG 307 HB3 0.11 0.07 0.05 -0.04 1.80 1.99 1wsaA1 ARG 307 HG2 0.17 0.00 -0.41 -0.04 1.67 1.39 1wsaA1 ARG 307 HG3 0.10 -0.03 -0.12 -0.04 1.67 1.58 1wsaA1 ARG 307 HD2 0.06 -0.05 -0.10 -0.04 3.22 3.09 1wsaA1 ARG 307 HD3 0.11 -0.04 -0.03 -0.04 3.22 3.22 1wsaA1 VAL 308 H 0.19 0.29 -0.22 -0.55 8.24 7.95 1wsaA1 VAL 308 HA 0.31 -0.01 0.41 -0.75 4.13 4.09 1wsaA1 VAL 308 HB 0.46 0.16 0.12 -0.04 2.12 2.81 1wsaA1 VAL 308 HG13 0.23 -0.01 -0.09 -0.04 0.97 1.06 1wsaA1 VAL 308 HG23 0.23 0.04 0.12 -0.04 0.95 1.29 1wsaA1 LEU 309 H 0.28 0.44 -0.36 -0.55 8.37 8.17 1wsaA1 LEU 309 HA -0.15 0.04 0.28 -0.75 4.35 3.76 1wsaA1 LEU 309 HB2 0.26 0.08 0.04 -0.04 1.64 1.99 1wsaA1 LEU 309 HB3 -0.30 0.03 -0.20 -0.04 1.64 1.13 1wsaA1 LEU 309 HG 0.26 0.01 -0.06 -0.04 1.64 1.80 1wsaA1 LEU 309 HD13 -0.32 0.01 -0.15 -0.04 0.93 0.43 1wsaA1 LEU 309 HD23 -0.37 -0.01 -0.04 -0.04 0.89 0.43 1wsaA1 LEU 310 H 0.17 0.50 -0.19 -0.55 8.37 8.31 1wsaA1 LEU 310 HA 0.06 0.02 0.43 -0.75 4.35 4.10 1wsaA1 LEU 310 HB2 0.29 0.17 0.06 -0.04 1.64 2.12 1wsaA1 LEU 310 HB3 0.14 0.01 -0.08 -0.04 1.64 1.67 1wsaA1 LEU 310 HG 0.30 -0.04 -0.13 -0.04 1.64 1.73 1wsaA1 LEU 310 HD13 0.10 0.02 -0.16 -0.04 0.93 0.85 1wsaA1 LEU 310 HD23 0.16 0.00 -0.06 -0.04 0.89 0.95 1wsaA1 MET 311 H 0.09 0.61 -0.19 -0.55 8.47 8.44 1wsaA1 MET 311 HA 0.06 0.03 0.33 -0.75 4.52 4.18 1wsaA1 MET 311 HB2 0.16 0.12 0.17 -0.04 2.15 2.56 1wsaA1 MET 311 HB3 0.13 -0.07 -0.01 -0.04 2.03 2.04 1wsaA1 MET 311 HG2 0.07 0.29 0.00 -0.04 2.63 2.95 1wsaA1 MET 311 HG3 0.10 -0.02 -0.03 -0.04 2.56 2.57 1wsaA1 MET 311 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.03 1wsaA1 LEU 312 H -0.08 0.51 -0.14 -0.55 8.37 8.11 1wsaA1 LEU 312 HA -0.14 -0.01 0.32 -0.75 4.35 3.76 1wsaA1 LEU 312 HB2 -0.74 0.09 0.10 -0.04 1.64 1.06 1wsaA1 LEU 312 HB3 -1.48 -0.02 -0.06 -0.04 1.64 0.04 1wsaA1 LEU 312 HG -0.09 0.03 0.01 -0.04 1.64 1.54 1wsaA1 LEU 312 HD13 -0.71 -0.00 -0.10 -0.04 0.93 0.07 1wsaA1 LEU 312 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.60 1wsaA1 ALA 313 H -0.19 0.58 -0.23 -0.55 8.40 8.01 1wsaA1 ALA 313 HA 0.24 -0.01 0.35 -0.75 4.34 4.17 1wsaA1 ALA 313 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1wsaA1 LEU 314 H 0.02 0.62 -0.20 -0.55 8.37 8.26 1wsaA1 LEU 314 HA 0.06 0.28 0.62 -0.75 4.35 4.56 1wsaA1 LEU 314 HB2 0.04 0.15 0.18 -0.04 1.64 1.97 1wsaA1 LEU 314 HB3 0.05 -0.10 0.07 -0.04 1.64 1.61 1wsaA1 LEU 314 HG 0.07 0.05 0.03 -0.04 1.64 1.74 1wsaA1 LEU 314 HD13 0.06 -0.05 -0.22 -0.04 0.93 0.68 1wsaA1 LEU 314 HD23 0.06 0.04 0.09 -0.04 0.89 1.05 1wsaA1 THR 315 H 0.04 0.39 -0.40 -0.55 8.28 7.76 1wsaA1 THR 315 HA 0.05 0.04 0.60 -0.75 4.39 4.33 1wsaA1 THR 315 HB 0.06 -0.07 0.15 -0.04 4.32 4.43 1wsaA1 THR 315 HG23 0.05 0.02 0.04 -0.04 1.22 1.29 1wsaA1 LYS 316 H 0.09 0.40 -0.36 -0.55 8.42 8.00 1wsaA1 LYS 316 HA 0.05 0.15 0.79 -0.75 4.32 4.55 1wsaA1 LYS 316 HB2 0.03 -0.08 0.17 -0.04 1.87 1.96 1wsaA1 LYS 316 HB3 0.07 0.04 -0.15 -0.04 1.79 1.72 1wsaA1 LYS 316 HG2 0.24 0.11 -0.02 -0.04 1.46 1.75 1wsaA1 LYS 316 HG3 0.10 -0.01 -0.09 -0.04 1.46 1.41 1wsaA1 LYS 316 HD2 0.00 0.02 -0.06 -0.04 1.69 1.62 1wsaA1 LYS 316 HD3 -0.21 -0.05 -0.11 -0.04 1.68 1.27 1wsaA1 LYS 316 HE2 -0.06 -0.06 -0.04 -0.04 2.99 2.79 1wsaA1 LYS 316 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.93 1wsaA1 THR 317 H 0.06 0.36 0.12 -0.55 8.28 8.27 1wsaA1 THR 317 HA 0.04 0.01 0.41 -0.75 4.39 4.09 1wsaA1 THR 317 HB 0.04 0.34 -0.05 -0.04 4.32 4.61 1wsaA1 THR 317 HG23 0.07 0.04 -0.32 -0.04 1.22 0.97 1wsaA1 SER 318 H 0.04 -0.01 0.19 -0.55 8.46 8.14 1wsaA1 SER 318 HA 0.06 0.18 0.61 -0.75 4.49 4.60 1wsaA1 SER 318 HB2 0.04 -0.05 0.00 -0.04 3.95 3.91 1wsaA1 SER 318 HB3 0.05 0.09 0.18 -0.04 3.93 4.21 1wsaA1 ASP 319 H 0.05 0.03 0.13 -0.55 8.40 8.06 1wsaA1 ASP 319 HA 0.04 0.19 0.62 -0.75 4.63 4.73 1wsaA1 ASP 319 HB2 0.03 0.10 0.13 -0.04 2.71 2.93 1wsaA1 ASP 319 HB3 0.04 -0.07 0.13 -0.04 2.70 2.77 1wsaA1 ARG 320 H 0.05 0.24 0.19 -0.55 8.46 8.39 1wsaA1 ARG 320 HA 0.09 0.12 0.23 -0.75 4.34 4.03 1wsaA1 ARG 320 HB2 0.06 0.16 0.14 -0.04 1.90 2.22 1wsaA1 ARG 320 HB3 0.05 -0.09 0.13 -0.04 1.80 1.84 1wsaA1 ARG 320 HG2 0.08 -0.12 -0.17 -0.04 1.67 1.41 1wsaA1 ARG 320 HG3 0.09 0.17 -0.25 -0.04 1.67 1.64 1wsaA1 ARG 320 HD2 0.04 0.17 -0.15 -0.04 3.22 3.24 1wsaA1 ARG 320 HD3 0.03 0.04 0.02 -0.04 3.22 3.26 1wsaA1 GLU 321 H 0.05 0.10 -0.08 -0.55 8.60 8.12 1wsaA1 GLU 321 HA 0.06 0.08 0.32 -0.75 4.29 3.98 1wsaA1 GLU 321 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 1wsaA1 GLU 321 HB3 0.04 0.06 -0.07 -0.04 1.99 1.97 1wsaA1 GLU 321 HG2 0.03 0.04 -0.01 -0.04 2.34 2.35 1wsaA1 GLU 321 HG3 0.04 0.01 0.04 -0.04 2.34 2.38 1wsaA1 ALA 322 H 0.05 0.06 -0.30 -0.55 8.40 7.67 1wsaA1 ALA 322 HA 0.05 0.09 0.46 -0.75 4.34 4.19 1wsaA1 ALA 322 HB3 0.04 0.02 0.03 -0.04 1.41 1.47 1wsaA1 ILE 323 H 0.09 0.58 -0.16 -0.55 8.25 8.21 1wsaA1 ILE 323 HA 0.10 0.11 0.49 -0.75 4.18 4.12 1wsaA1 ILE 323 HB 0.14 0.07 -0.02 -0.04 1.89 2.04 1wsaA1 ILE 323 HG12 0.09 0.02 -0.17 -0.04 1.49 1.39 1wsaA1 ILE 323 HG13 0.09 -0.07 -0.23 -0.04 1.21 0.96 1wsaA1 ILE 323 HG23 0.26 -0.01 -0.23 -0.04 0.93 0.91 1wsaA1 ILE 323 HD13 0.10 0.04 -0.23 -0.04 0.88 0.75 1wsaA1 GLN 324 H 0.14 0.54 -0.14 -0.55 8.47 8.46 1wsaA1 GLN 324 HA 0.27 0.01 0.33 -0.75 4.36 4.22 1wsaA1 GLN 324 HB2 0.12 0.00 0.11 -0.04 2.15 2.34 1wsaA1 GLN 324 HB3 0.10 0.12 0.12 -0.04 2.02 2.32 1wsaA1 GLN 324 HG2 0.08 -0.05 -0.01 -0.04 2.40 2.38 1wsaA1 GLN 324 HG3 0.10 0.05 -0.22 -0.04 2.39 2.27 1wsaA1 GLN 324 HE21 0.10 0.49 0.14 -0.04 6.97 7.66 1wsaA1 GLN 324 HE22 0.17 -0.05 0.12 -0.04 7.69 7.89 1wsaA1 LYS 325 H 0.10 0.38 -0.34 -0.55 8.42 8.00 1wsaA1 LYS 325 HA 0.08 0.02 0.38 -0.75 4.32 4.04 1wsaA1 LYS 325 HB2 0.06 0.14 0.18 -0.04 1.87 2.21 1wsaA1 LYS 325 HB3 0.06 0.09 -0.01 -0.04 1.79 1.88 1wsaA1 LYS 325 HG2 0.04 -0.04 0.03 -0.04 1.46 1.44 1wsaA1 LYS 325 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 1wsaA1 LYS 325 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1wsaA1 LYS 325 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1wsaA1 LYS 325 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1wsaA1 LYS 325 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1wsaA1 ILE 326 H 0.11 0.35 -0.41 -0.55 8.25 7.75 1wsaA1 ILE 326 HA 0.21 0.04 0.38 -0.75 4.18 4.05 1wsaA1 ILE 326 HB 0.01 0.17 0.18 -0.04 1.89 2.21 1wsaA1 ILE 326 HG12 0.17 -0.05 -0.01 -0.04 1.49 1.56 1wsaA1 ILE 326 HG13 0.09 0.23 0.08 -0.04 1.21 1.57 1wsaA1 ILE 326 HG23 0.12 -0.02 -0.10 -0.04 0.93 0.89 1wsaA1 ILE 326 HD13 0.18 -0.02 -0.05 -0.04 0.88 0.96 1wsaA1 PHE 327 H 0.21 0.42 -0.17 -0.55 8.34 8.25 1wsaA1 PHE 327 HA 0.17 0.03 0.33 -0.75 4.62 4.39 1wsaA1 PHE 327 HB2 0.09 0.02 0.09 -0.04 3.15 3.30 1wsaA1 PHE 327 HB3 0.08 0.05 -0.07 -0.04 3.06 3.09 1wsaA1 PHE 327 HD2 0.10 0.07 -0.12 -0.04 7.28 7.29 1wsaA1 PHE 327 HE2 0.08 -0.05 -0.10 -0.04 7.38 7.26 1wsaA1 PHE 327 HZ 0.07 0.08 -0.07 -0.04 7.32 7.35 1wsaA1 SER 328 H 0.18 0.38 -0.39 -0.55 8.46 8.09 1wsaA1 SER 328 HA 0.12 0.02 0.56 -0.75 4.49 4.43 1wsaA1 SER 328 HB2 0.08 0.06 0.07 -0.04 3.95 4.12 1wsaA1 SER 328 HB3 0.06 -0.10 0.13 -0.04 3.93 3.99 1wsaA1 THR 329 H 0.12 0.26 -0.68 -0.55 8.28 7.43 1wsaA1 THR 329 HA -0.06 0.14 0.99 -0.75 4.39 4.71 1wsaA1 THR 329 HB -0.06 0.02 0.18 -0.04 4.32 4.42 1wsaA1 THR 329 HG23 -0.48 -0.04 -0.09 -0.04 1.22 0.57 1wsaA1 TYR 330 H 0.26 0.53 0.11 -0.55 8.29 8.64 1wsaA1 TYR 330 HA 0.06 0.25 0.68 -0.75 4.56 4.79 1wsaA1 TYR 330 HB2 0.07 0.01 0.06 -0.04 3.06 3.16 1wsaA1 TYR 330 HB3 0.07 -0.01 0.04 -0.04 2.98 3.04 1wsaA1 TYR 330 HD2 0.03 0.21 0.06 -0.04 7.15 7.41 1wsaA1 TYR 330 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72