============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 19 1.000 32.694 -4.837 -24.646 -99.200 -91.000 TYR 63 0.840 23.415 -0.862 -1.794 -99.200 -91.000 PHE 90 1.000 26.786 16.904 2.801 -99.200 -91.000 HIS 95 0.900 17.381 19.962 3.761 -99.200 -91.000 TYR 101 0.840 30.296 11.848 13.603 -99.200 -91.000 PHE 179 1.000 24.715 10.274 -7.616 -99.200 -91.000 PHE 189 1.000 22.567 -1.838 -15.389 -99.200 -91.000 TYR 190 0.840 25.237 5.879 -17.036 -99.200 -91.000 PHE 227 1.000 30.756 -10.159 -6.565 -99.200 -91.000 PHE 232 1.000 34.150 0.045 8.684 -99.200 -91.000 TYR 236 0.840 27.142 5.013 19.340 -99.200 -91.000 PHE 242 1.000 44.159 3.513 10.172 -99.200 -91.000 TYR 243 0.840 45.464 4.817 15.043 -99.200 -91.000 TRP 262 1.040 49.693 -9.414 28.203 -99.200 -91.000 TRP6 262 1.020 50.033 -7.093 28.507 -99.200 -91.000 TYR 263 0.840 46.249 -8.078 20.391 -99.200 -91.000 TYR 265 0.840 55.848 -3.284 14.918 -99.200 -91.000 TRP 280 1.040 52.239 1.262 22.306 -99.200 -91.000 TRP6 280 1.020 53.273 0.975 20.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmsA1 ASP 3 HA 0.01 0.06 0.21 -0.75 4.63 4.15 1xmsA1 ASP 3 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 1xmsA1 ASP 3 HB3 0.00 -0.13 0.17 -0.04 2.70 2.70 1xmsA1 GLU 4 H 0.00 0.21 0.14 -0.55 8.60 8.41 1xmsA1 GLU 4 HA 0.01 0.10 0.46 -0.75 4.29 4.10 1xmsA1 GLU 4 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 1xmsA1 GLU 4 HB3 0.00 0.04 0.03 -0.04 1.99 2.03 1xmsA1 GLU 4 HG2 0.00 0.03 0.08 -0.04 2.34 2.41 1xmsA1 GLU 4 HG3 0.00 0.00 0.11 -0.04 2.34 2.42 1xmsA1 ASN 5 H 0.00 0.20 -0.05 -0.55 8.53 8.14 1xmsA1 ASN 5 HA 0.00 0.07 0.41 -0.75 4.76 4.49 1xmsA1 ASN 5 HB2 0.00 0.04 0.05 -0.04 2.88 2.93 1xmsA1 ASN 5 HB3 0.00 0.02 0.09 -0.04 2.79 2.87 1xmsA1 ASN 5 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1xmsA1 ASN 5 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1xmsA1 LYS 6 H 0.01 0.22 -0.84 -0.55 8.42 7.25 1xmsA1 LYS 6 HA 0.01 0.07 0.56 -0.75 4.32 4.20 1xmsA1 LYS 6 HB2 0.01 0.00 0.05 -0.04 1.87 1.89 1xmsA1 LYS 6 HB3 0.01 0.28 0.15 -0.04 1.79 2.19 1xmsA1 LYS 6 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.32 1xmsA1 LYS 6 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 1xmsA1 LYS 6 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1xmsA1 LYS 6 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1xmsA1 LYS 6 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1xmsA1 LYS 6 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1xmsA1 GLN 7 H 0.01 0.44 0.05 -0.55 8.47 8.42 1xmsA1 GLN 7 HA 0.01 0.04 0.48 -0.75 4.36 4.14 1xmsA1 GLN 7 HB2 0.01 0.15 0.25 -0.04 2.15 2.51 1xmsA1 GLN 7 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1xmsA1 GLN 7 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1xmsA1 GLN 7 HG3 0.01 0.20 0.04 -0.04 2.39 2.59 1xmsA1 GLN 7 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1xmsA1 GLN 7 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 1xmsA1 LYS 8 H 0.01 0.52 -0.07 -0.55 8.42 8.32 1xmsA1 LYS 8 HA 0.01 0.05 0.45 -0.75 4.32 4.08 1xmsA1 LYS 8 HB2 0.00 0.07 0.07 -0.04 1.87 1.98 1xmsA1 LYS 8 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 1xmsA1 LYS 8 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 1xmsA1 LYS 8 HG3 0.01 0.17 0.04 -0.04 1.46 1.64 1xmsA1 LYS 8 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1xmsA1 LYS 8 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1xmsA1 LYS 8 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1xmsA1 LYS 8 HE3 0.00 -0.06 -0.12 -0.04 2.99 2.78 1xmsA1 ALA 9 H 0.01 0.32 -0.39 -0.55 8.40 7.78 1xmsA1 ALA 9 HA 0.01 0.03 0.46 -0.75 4.34 4.08 1xmsA1 ALA 9 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1xmsA1 LEU 10 H 0.01 0.59 -0.17 -0.55 8.37 8.25 1xmsA1 LEU 10 HA 0.01 0.02 0.42 -0.75 4.35 4.05 1xmsA1 LEU 10 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 1xmsA1 LEU 10 HB3 0.01 0.10 0.22 -0.04 1.64 1.93 1xmsA1 LEU 10 HG 0.01 -0.02 -0.19 -0.04 1.64 1.40 1xmsA1 LEU 10 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1xmsA1 LEU 10 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1xmsA1 ALA 11 H 0.01 0.67 -0.05 -0.55 8.40 8.49 1xmsA1 ALA 11 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 1xmsA1 ALA 11 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1xmsA1 ALA 12 H 0.01 0.54 -0.30 -0.55 8.40 8.11 1xmsA1 ALA 12 HA 0.00 0.02 0.46 -0.75 4.34 4.07 1xmsA1 ALA 12 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1xmsA1 ALA 13 H 0.01 0.59 -0.10 -0.55 8.40 8.35 1xmsA1 ALA 13 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 1xmsA1 ALA 13 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1xmsA1 LEU 14 H 0.02 0.75 -0.02 -0.55 8.37 8.57 1xmsA1 LEU 14 HA 0.03 0.01 0.40 -0.75 4.35 4.04 1xmsA1 LEU 14 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 1xmsA1 LEU 14 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.59 1xmsA1 LEU 14 HG 0.02 0.21 0.01 -0.04 1.64 1.83 1xmsA1 LEU 14 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1xmsA1 LEU 14 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1xmsA1 GLY 15 H 0.01 0.54 -0.28 -0.55 8.43 8.15 1xmsA1 GLY 15 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1xmsA1 GLY 15 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 1xmsA1 GLN 16 H 0.00 0.66 -0.06 -0.55 8.47 8.53 1xmsA1 GLN 16 HA -0.03 0.01 0.45 -0.75 4.36 4.03 1xmsA1 GLN 16 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 1xmsA1 GLN 16 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.91 1xmsA1 GLN 16 HG2 -0.01 0.13 0.07 -0.04 2.40 2.55 1xmsA1 GLN 16 HG3 -0.01 -0.06 0.00 -0.04 2.39 2.28 1xmsA1 GLN 16 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1xmsA1 GLN 16 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1xmsA1 ILE 17 H 0.02 0.58 -0.16 -0.55 8.25 8.15 1xmsA1 ILE 17 HA 0.06 -0.00 0.42 -0.75 4.18 3.90 1xmsA1 ILE 17 HB 0.07 0.11 0.18 -0.04 1.89 2.20 1xmsA1 ILE 17 HG12 0.15 -0.05 0.02 -0.04 1.49 1.57 1xmsA1 ILE 17 HG13 0.07 0.08 0.08 -0.04 1.21 1.40 1xmsA1 ILE 17 HG23 0.20 -0.01 -0.21 -0.04 0.93 0.87 1xmsA1 ILE 17 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 1xmsA1 GLU 18 H 0.03 0.68 -0.09 -0.55 8.60 8.68 1xmsA1 GLU 18 HA 0.06 0.16 0.21 -0.75 4.29 3.96 1xmsA1 GLU 18 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 1xmsA1 GLU 18 HB3 0.02 -0.10 -0.10 -0.04 1.99 1.77 1xmsA1 GLU 18 HG2 0.04 -0.09 0.06 -0.04 2.34 2.31 1xmsA1 GLU 18 HG3 0.04 0.27 0.09 -0.04 2.34 2.70 1xmsA1 LYS 19 H -0.02 0.52 -0.29 -0.55 8.42 8.08 1xmsA1 LYS 19 HA -0.03 -0.02 0.38 -0.75 4.32 3.90 1xmsA1 LYS 19 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1xmsA1 LYS 19 HB3 -0.06 0.10 0.17 -0.04 1.79 1.97 1xmsA1 LYS 19 HG2 -0.07 0.03 -0.20 -0.04 1.46 1.19 1xmsA1 LYS 19 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.38 1xmsA1 LYS 19 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.55 1xmsA1 LYS 19 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1xmsA1 LYS 19 HE2 -0.05 0.05 0.04 -0.04 2.99 2.99 1xmsA1 LYS 19 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.83 1xmsA1 GLN 20 H -0.17 0.45 -0.22 -0.55 8.47 7.99 1xmsA1 GLN 20 HA -0.25 0.05 0.62 -0.75 4.36 4.03 1xmsA1 GLN 20 HB2 -0.35 -0.03 0.11 -0.04 2.15 1.84 1xmsA1 GLN 20 HB3 -0.80 0.07 0.18 -0.04 2.02 1.43 1xmsA1 GLN 20 HG2 -1.00 -0.07 -0.02 -0.04 2.40 1.28 1xmsA1 GLN 20 HG3 -1.12 0.03 -0.12 -0.04 2.39 1.14 1xmsA1 GLN 20 HE21 -0.12 -0.05 0.02 -0.04 6.97 6.78 1xmsA1 GLN 20 HE22 -0.19 -0.01 0.01 -0.04 7.69 7.46 1xmsA1 PHE 21 H -0.11 0.61 0.08 -0.55 8.34 8.37 1xmsA1 PHE 21 HA -0.00 0.17 0.96 -0.75 4.62 4.99 1xmsA1 PHE 21 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 1xmsA1 PHE 21 HB3 -0.00 -0.02 0.16 -0.04 3.06 3.15 1xmsA1 PHE 21 HD2 -0.00 0.05 -0.00 -0.04 7.28 7.28 1xmsA1 PHE 21 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.27 1xmsA1 PHE 21 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 1xmsA1 GLY 22 H 0.03 0.36 -0.17 -0.55 8.43 8.10 1xmsA1 GLY 22 HA2 0.03 -0.04 0.39 -0.51 4.01 3.87 1xmsA1 GLY 22 HA3 0.06 0.16 0.66 -0.51 4.01 4.38 1xmsA1 LYS 23 H 0.03 0.08 0.17 -0.55 8.42 8.14 1xmsA1 LYS 23 HA 0.03 -0.03 0.50 -0.75 4.32 4.06 1xmsA1 LYS 23 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1xmsA1 LYS 23 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 1xmsA1 LYS 23 HG2 0.01 0.00 0.08 -0.04 1.46 1.52 1xmsA1 LYS 23 HG3 0.01 0.00 0.05 -0.04 1.46 1.49 1xmsA1 LYS 23 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1xmsA1 LYS 23 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1xmsA1 LYS 23 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1xmsA1 LYS 23 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1xmsA1 GLY 24 H 0.02 0.09 0.14 -0.55 8.43 8.14 1xmsA1 GLY 24 HA2 0.01 -0.05 0.17 -0.51 4.01 3.64 1xmsA1 GLY 24 HA3 0.02 0.43 0.63 -0.51 4.01 4.58 1xmsA1 SER 25 H 0.05 0.37 -0.30 -0.55 8.46 8.03 1xmsA1 SER 25 HA 0.03 0.11 0.50 -0.75 4.49 4.38 1xmsA1 SER 25 HB2 0.09 -0.12 0.02 -0.04 3.95 3.90 1xmsA1 SER 25 HB3 0.13 0.23 -0.13 -0.04 3.93 4.13 1xmsA1 ILE 26 H 0.04 0.11 -0.22 -0.55 8.25 7.62 1xmsA1 ILE 26 HA 0.02 0.12 0.36 -0.75 4.18 3.93 1xmsA1 ILE 26 HB 0.04 0.14 -0.15 -0.04 1.89 1.88 1xmsA1 ILE 26 HG12 0.03 -0.05 -0.13 -0.04 1.49 1.30 1xmsA1 ILE 26 HG13 0.03 0.04 0.10 -0.04 1.21 1.34 1xmsA1 ILE 26 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.78 1xmsA1 ILE 26 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1xmsA1 MET 27 H 0.02 0.31 0.12 -0.55 8.47 8.37 1xmsA1 MET 27 HA 0.02 0.03 0.41 -0.75 4.52 4.23 1xmsA1 MET 27 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 1xmsA1 MET 27 HB3 0.01 0.11 -0.09 -0.04 2.03 2.02 1xmsA1 MET 27 HG2 -0.00 -0.06 -0.32 -0.04 2.63 2.21 1xmsA1 MET 27 HG3 -0.00 0.01 -0.31 -0.04 2.56 2.22 1xmsA1 MET 27 HE3 -0.02 0.03 -0.20 -0.04 2.10 1.86 1xmsA1 ARG 28 H 0.02 0.14 0.15 -0.55 8.46 8.23 1xmsA1 ARG 28 HA 0.03 0.13 0.73 -0.75 4.34 4.47 1xmsA1 ARG 28 HB2 0.02 -0.01 0.17 -0.04 1.90 2.04 1xmsA1 ARG 28 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 1xmsA1 ARG 28 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 1xmsA1 ARG 28 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 1xmsA1 ARG 28 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 1xmsA1 ARG 28 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1xmsA1 LEU 29 H 0.05 0.14 0.18 -0.55 8.37 8.19 1xmsA1 LEU 29 HA 0.04 0.16 0.37 -0.75 4.35 4.17 1xmsA1 LEU 29 HB2 0.07 -0.08 0.10 -0.04 1.64 1.69 1xmsA1 LEU 29 HB3 0.10 0.11 0.08 -0.04 1.64 1.89 1xmsA1 LEU 29 HG 0.10 -0.06 0.10 -0.04 1.64 1.75 1xmsA1 LEU 29 HD13 0.21 0.00 0.02 -0.04 0.93 1.11 1xmsA1 LEU 29 HD23 0.11 0.05 -0.01 -0.04 0.89 1.00 1xmsA1 GLY 30 H 0.03 -0.08 -0.35 -0.55 8.43 7.48 1xmsA1 GLY 30 HA2 0.03 0.27 0.73 -0.51 4.01 4.52 1xmsA1 GLY 30 HA3 0.02 -0.08 0.27 -0.51 4.01 3.72 1xmsA1 GLU 31 H 0.02 0.31 -0.26 -0.55 8.60 8.13 1xmsA1 GLU 31 HA 0.02 -0.02 0.47 -0.75 4.29 4.00 1xmsA1 GLU 31 HB2 0.01 -0.11 0.12 -0.04 2.09 2.08 1xmsA1 GLU 31 HB3 0.02 -0.15 0.16 -0.04 1.99 1.97 1xmsA1 GLU 31 HG2 0.01 0.30 0.12 -0.04 2.34 2.72 1xmsA1 GLU 31 HG3 0.01 0.19 -0.21 -0.04 2.34 2.28 1xmsA1 ASP 32 H 0.01 -0.01 0.21 -0.55 8.40 8.07 1xmsA1 ASP 32 HA 0.01 0.22 0.55 -0.75 4.63 4.67 1xmsA1 ASP 32 HB2 0.01 -0.07 0.03 -0.04 2.71 2.64 1xmsA1 ASP 32 HB3 0.01 0.07 0.06 -0.04 2.70 2.80 1xmsA1 ARG 33 H 0.01 -0.13 -0.01 -0.55 8.46 7.77 1xmsA1 ARG 33 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1xmsA1 ARG 33 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.83 1xmsA1 ARG 33 HB3 0.01 0.05 -0.03 -0.04 1.80 1.79 1xmsA1 ARG 33 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1xmsA1 ARG 33 HG3 0.01 -0.10 0.09 -0.04 1.67 1.62 1xmsA1 ARG 33 HD2 0.01 0.05 0.01 -0.04 3.22 3.24 1xmsA1 ARG 33 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1xmsA1 SER 34 H 0.01 0.19 0.18 -0.55 8.46 8.29 1xmsA1 SER 34 HA 0.00 0.14 0.81 -0.75 4.49 4.69 1xmsA1 SER 34 HB2 0.00 0.10 -0.05 -0.04 3.95 3.97 1xmsA1 SER 34 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 1xmsA1 MET 35 H 0.00 0.61 0.22 -0.55 8.47 8.76 1xmsA1 MET 35 HA 0.01 -0.10 0.41 -0.75 4.52 4.08 1xmsA1 MET 35 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 1xmsA1 MET 35 HB3 0.01 0.02 -0.07 -0.04 2.03 1.95 1xmsA1 MET 35 HG2 0.01 -0.13 -0.00 -0.04 2.63 2.47 1xmsA1 MET 35 HG3 0.01 0.04 -0.02 -0.04 2.56 2.55 1xmsA1 MET 35 HE3 0.02 -0.03 0.01 -0.04 2.10 2.05 1xmsA1 ASP 36 H 0.01 0.04 0.19 -0.55 8.40 8.08 1xmsA1 ASP 36 HA 0.01 0.12 0.56 -0.75 4.63 4.56 1xmsA1 ASP 36 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 1xmsA1 ASP 36 HB3 0.01 -0.04 0.22 -0.04 2.70 2.85 1xmsA1 VAL 37 H 0.00 0.35 0.22 -0.55 8.24 8.26 1xmsA1 VAL 37 HA 0.00 0.11 0.72 -0.75 4.13 4.21 1xmsA1 VAL 37 HB 0.00 0.03 0.01 -0.04 2.12 2.12 1xmsA1 VAL 37 HG13 0.01 -0.02 -0.33 -0.04 0.97 0.58 1xmsA1 VAL 37 HG23 0.00 0.05 -0.19 -0.04 0.95 0.77 1xmsA1 GLU 38 H 0.00 0.14 0.13 -0.55 8.60 8.33 1xmsA1 GLU 38 HA -0.00 0.06 0.53 -0.75 4.29 4.12 1xmsA1 GLU 38 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 1xmsA1 GLU 38 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 1xmsA1 GLU 38 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 1xmsA1 GLU 38 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.34 1xmsA1 THR 39 H -0.01 0.16 0.16 -0.55 8.28 8.05 1xmsA1 THR 39 HA -0.01 0.39 0.80 -0.75 4.39 4.82 1xmsA1 THR 39 HB -0.01 -0.25 -0.49 -0.04 4.32 3.53 1xmsA1 THR 39 HG23 -0.00 0.08 -0.52 -0.04 1.22 0.73 1xmsA1 ILE 40 H -0.01 0.36 0.07 -0.55 8.25 8.12 1xmsA1 ILE 40 HA -0.02 0.16 0.78 -0.75 4.18 4.34 1xmsA1 ILE 40 HB -0.02 -0.08 0.02 -0.04 1.89 1.78 1xmsA1 ILE 40 HG12 -0.01 0.02 -0.43 -0.04 1.49 1.02 1xmsA1 ILE 40 HG13 -0.02 -0.03 -0.15 -0.04 1.21 0.97 1xmsA1 ILE 40 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.76 1xmsA1 ILE 40 HD13 -0.02 0.05 -0.07 -0.04 0.88 0.81 1xmsA1 SER 41 H -0.04 0.18 0.05 -0.55 8.46 8.10 1xmsA1 SER 41 HA -0.03 0.13 0.46 -0.75 4.49 4.29 1xmsA1 SER 41 HB2 -0.05 0.16 0.09 -0.04 3.95 4.11 1xmsA1 SER 41 HB3 -0.08 0.06 0.07 -0.04 3.93 3.94 1xmsA1 THR 42 H -0.04 0.14 0.13 -0.55 8.28 7.96 1xmsA1 THR 42 HA -0.04 0.25 0.57 -0.75 4.39 4.41 1xmsA1 THR 42 HB -0.04 -0.00 0.03 -0.04 4.32 4.27 1xmsA1 THR 42 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1xmsA1 GLY 43 H -0.09 0.09 -0.30 -0.55 8.43 7.59 1xmsA1 GLY 43 HA2 -0.15 0.09 0.21 -0.51 4.01 3.65 1xmsA1 GLY 43 HA3 -0.12 0.18 0.52 -0.51 4.01 4.07 1xmsA1 SER 44 H -0.12 0.08 -0.55 -0.55 8.46 7.32 1xmsA1 SER 44 HA -0.15 0.17 0.81 -0.75 4.49 4.57 1xmsA1 SER 44 HB2 -0.87 0.10 -0.16 -0.04 3.95 2.99 1xmsA1 SER 44 HB3 -0.29 0.05 -0.07 -0.04 3.93 3.57 1xmsA1 LEU 45 H 0.05 0.21 0.06 -0.55 8.37 8.14 1xmsA1 LEU 45 HA 0.08 0.17 0.37 -0.75 4.35 4.22 1xmsA1 LEU 45 HB2 0.03 0.06 0.03 -0.04 1.64 1.72 1xmsA1 LEU 45 HB3 -0.17 -0.08 0.07 -0.04 1.64 1.42 1xmsA1 LEU 45 HG -0.04 0.03 -0.30 -0.04 1.64 1.29 1xmsA1 LEU 45 HD13 0.07 0.02 -0.04 -0.04 0.93 0.94 1xmsA1 LEU 45 HD23 -0.19 0.01 -0.13 -0.04 0.89 0.54 1xmsA1 SER 46 H -0.00 0.06 -0.07 -0.55 8.46 7.90 1xmsA1 SER 46 HA 0.03 0.22 0.43 -0.75 4.49 4.41 1xmsA1 SER 46 HB2 0.07 0.11 0.15 -0.04 3.95 4.24 1xmsA1 SER 46 HB3 0.05 0.05 0.13 -0.04 3.93 4.11 1xmsA1 LEU 47 H 0.02 -0.01 -0.53 -0.55 8.37 7.30 1xmsA1 LEU 47 HA 0.08 0.16 0.39 -0.75 4.35 4.22 1xmsA1 LEU 47 HB2 0.16 -0.05 -0.12 -0.04 1.64 1.59 1xmsA1 LEU 47 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.48 1xmsA1 LEU 47 HG 0.02 0.04 -0.35 -0.04 1.64 1.31 1xmsA1 LEU 47 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 1xmsA1 LEU 47 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.75 1xmsA1 ASP 48 H 0.00 0.46 -0.18 -0.55 8.40 8.14 1xmsA1 ASP 48 HA 0.00 0.00 0.09 -0.75 4.63 3.97 1xmsA1 ASP 48 HB2 0.02 0.06 0.04 -0.04 2.71 2.78 1xmsA1 ASP 48 HB3 0.01 0.13 -0.20 -0.04 2.70 2.60 1xmsA1 ILE 49 H 0.02 0.25 -0.53 -0.55 8.25 7.44 1xmsA1 ILE 49 HA 0.02 0.14 0.41 -0.75 4.18 3.99 1xmsA1 ILE 49 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 1xmsA1 ILE 49 HG12 0.02 0.07 -0.13 -0.04 1.49 1.40 1xmsA1 ILE 49 HG13 0.02 0.00 -0.06 -0.04 1.21 1.13 1xmsA1 ILE 49 HG23 0.02 0.04 -0.13 -0.04 0.93 0.81 1xmsA1 ILE 49 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 1xmsA1 ALA 50 H 0.03 0.41 -0.14 -0.55 8.40 8.15 1xmsA1 ALA 50 HA 0.03 0.05 0.32 -0.75 4.34 3.98 1xmsA1 ALA 50 HB3 0.04 0.01 -0.15 -0.04 1.41 1.27 1xmsA1 LEU 51 H 0.02 0.36 -0.64 -0.55 8.37 7.56 1xmsA1 LEU 51 HA -0.00 0.06 0.37 -0.75 4.35 4.02 1xmsA1 LEU 51 HB2 0.01 0.05 -0.04 -0.04 1.64 1.61 1xmsA1 LEU 51 HB3 0.00 0.01 0.00 -0.04 1.64 1.62 1xmsA1 LEU 51 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 1xmsA1 LEU 51 HD13 0.00 -0.03 -0.38 -0.04 0.93 0.48 1xmsA1 LEU 51 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 1xmsA1 GLY 52 H 0.01 0.57 -0.55 -0.55 8.43 7.91 1xmsA1 GLY 52 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 1xmsA1 GLY 52 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 1xmsA1 ALA 53 H 0.00 0.26 -0.60 -0.55 8.40 7.52 1xmsA1 ALA 53 HA 0.00 0.23 0.77 -0.75 4.34 4.59 1xmsA1 ALA 53 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 1xmsA1 GLY 54 H 0.01 0.24 -0.26 -0.55 8.43 7.87 1xmsA1 GLY 54 HA2 0.01 -0.02 0.07 -0.51 4.01 3.56 1xmsA1 GLY 54 HA3 0.00 0.15 0.48 -0.51 4.01 4.13 1xmsA1 GLY 55 H -0.00 0.29 -0.27 -0.55 8.43 7.91 1xmsA1 GLY 55 HA2 -0.01 -0.15 0.18 -0.51 4.01 3.52 1xmsA1 GLY 55 HA3 -0.01 0.07 0.07 -0.51 4.01 3.64 1xmsA1 LEU 56 H -0.01 0.48 0.12 -0.55 8.37 8.41 1xmsA1 LEU 56 HA -0.00 0.15 0.56 -0.75 4.35 4.30 1xmsA1 LEU 56 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 1xmsA1 LEU 56 HB3 -0.00 0.09 -0.09 -0.04 1.64 1.60 1xmsA1 LEU 56 HG -0.01 -0.08 -0.10 -0.04 1.64 1.41 1xmsA1 LEU 56 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1xmsA1 LEU 56 HD23 0.01 0.01 -0.14 -0.04 0.89 0.72 1xmsA1 PRO 57 HA 0.00 0.30 0.56 -0.51 4.44 4.78 1xmsA1 PRO 57 HB2 0.01 0.13 -0.10 -0.04 2.28 2.28 1xmsA1 PRO 57 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 1xmsA1 PRO 57 HG2 0.01 -0.04 -0.02 -0.04 2.03 1.95 1xmsA1 PRO 57 HG3 0.01 0.02 -0.04 -0.04 2.03 1.98 1xmsA1 PRO 57 HD2 0.01 -0.03 0.12 -0.04 3.68 3.74 1xmsA1 PRO 57 HD3 0.00 0.21 0.15 -0.04 3.65 3.96 1xmsA1 MET 58 H -0.00 0.51 0.20 -0.55 8.47 8.64 1xmsA1 MET 58 HA -0.01 -0.01 0.36 -0.75 4.52 4.11 1xmsA1 MET 58 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.11 1xmsA1 MET 58 HB3 -0.00 0.25 0.02 -0.04 2.03 2.26 1xmsA1 MET 58 HG2 -0.01 0.08 -0.29 -0.04 2.63 2.38 1xmsA1 MET 58 HG3 -0.01 -0.03 -0.07 -0.04 2.56 2.42 1xmsA1 MET 58 HE3 -0.01 0.04 0.10 -0.04 2.10 2.18 1xmsA1 GLY 59 H -0.00 0.09 -0.84 -0.55 8.43 7.13 1xmsA1 GLY 59 HA2 0.00 0.09 0.06 -0.51 4.01 3.65 1xmsA1 GLY 59 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1xmsA1 ARG 60 H 0.01 0.18 -0.55 -0.55 8.46 7.54 1xmsA1 ARG 60 HA 0.04 0.20 0.91 -0.75 4.34 4.74 1xmsA1 ARG 60 HB2 0.02 0.05 -0.14 -0.04 1.90 1.80 1xmsA1 ARG 60 HB3 0.04 -0.09 0.08 -0.04 1.80 1.79 1xmsA1 ARG 60 HG2 0.02 0.20 -0.38 -0.04 1.67 1.47 1xmsA1 ARG 60 HG3 0.02 -0.06 -0.13 -0.04 1.67 1.47 1xmsA1 ARG 60 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 1xmsA1 ARG 60 HD3 0.03 0.14 -0.24 -0.04 3.22 3.12 1xmsA1 ILE 61 H 0.07 0.20 0.22 -0.55 8.25 8.20 1xmsA1 ILE 61 HA 0.03 0.24 0.91 -0.75 4.18 4.61 1xmsA1 ILE 61 HB 0.15 0.12 0.06 -0.04 1.89 2.17 1xmsA1 ILE 61 HG12 0.07 -0.01 -0.06 -0.04 1.49 1.45 1xmsA1 ILE 61 HG13 0.08 0.05 -0.09 -0.04 1.21 1.20 1xmsA1 ILE 61 HG23 0.26 -0.04 -0.21 -0.04 0.93 0.91 1xmsA1 ILE 61 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 1xmsA1 VAL 62 H 0.04 0.74 0.50 -0.55 8.24 8.97 1xmsA1 VAL 62 HA 0.07 0.24 1.10 -0.75 4.13 4.78 1xmsA1 VAL 62 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 1xmsA1 VAL 62 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1xmsA1 VAL 62 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1xmsA1 GLU 63 H 0.09 0.70 0.43 -0.55 8.60 9.28 1xmsA1 GLU 63 HA 0.18 0.23 1.15 -0.75 4.29 5.10 1xmsA1 GLU 63 HB2 0.15 -0.01 -0.04 -0.04 2.09 2.16 1xmsA1 GLU 63 HB3 0.14 0.04 0.13 -0.04 1.99 2.25 1xmsA1 GLU 63 HG2 0.30 -0.05 -0.38 -0.04 2.34 2.16 1xmsA1 GLU 63 HG3 0.18 0.03 -0.07 -0.04 2.34 2.43 1xmsA1 ILE 64 H 0.13 0.66 0.34 -0.55 8.25 8.83 1xmsA1 ILE 64 HA -0.03 0.21 1.01 -0.75 4.18 4.61 1xmsA1 ILE 64 HB 0.06 -0.09 0.13 -0.04 1.89 1.94 1xmsA1 ILE 64 HG12 0.01 0.10 -0.18 -0.04 1.49 1.39 1xmsA1 ILE 64 HG13 0.05 -0.02 -0.45 -0.04 1.21 0.75 1xmsA1 ILE 64 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1xmsA1 ILE 64 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1xmsA1 TYR 65 H -0.33 0.77 0.40 -0.55 8.29 8.58 1xmsA1 TYR 65 HA 0.03 0.32 1.21 -0.75 4.56 5.36 1xmsA1 TYR 65 HB2 0.01 -0.03 0.02 -0.04 3.06 3.01 1xmsA1 TYR 65 HB3 0.01 -0.07 -0.11 -0.04 2.98 2.77 1xmsA1 TYR 65 HD2 0.01 -0.04 -0.25 -0.04 7.15 6.83 1xmsA1 TYR 65 HE2 0.00 0.01 -0.12 -0.04 6.85 6.71 1xmsA1 GLY 66 H 0.17 0.38 0.43 -0.55 8.43 8.86 1xmsA1 GLY 66 HA2 0.14 0.07 0.51 -0.51 4.01 4.22 1xmsA1 GLY 66 HA3 0.04 0.26 0.62 -0.51 4.01 4.42 1xmsA1 PRO 67 HA 0.04 0.17 0.52 -0.51 4.44 4.65 1xmsA1 PRO 67 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 1xmsA1 PRO 67 HB3 0.02 0.05 0.19 -0.04 2.02 2.24 1xmsA1 PRO 67 HG2 0.02 0.07 0.15 -0.04 2.03 2.22 1xmsA1 PRO 67 HG3 0.04 0.04 0.14 -0.04 2.03 2.21 1xmsA1 PRO 67 HD2 0.03 0.10 0.37 -0.04 3.68 4.13 1xmsA1 PRO 67 HD3 0.06 0.17 0.35 -0.04 3.65 4.19 1xmsA1 GLU 68 H 0.02 0.19 0.19 -0.55 8.60 8.45 1xmsA1 GLU 68 HA 0.02 -0.03 0.50 -0.75 4.29 4.02 1xmsA1 GLU 68 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1xmsA1 GLU 68 HB3 0.01 0.05 0.15 -0.04 1.99 2.16 1xmsA1 GLU 68 HG2 -0.00 0.03 -0.23 -0.04 2.34 2.09 1xmsA1 GLU 68 HG3 0.00 -0.07 0.06 -0.04 2.34 2.29 1xmsA1 SER 69 H 0.01 0.07 0.18 -0.55 8.46 8.18 1xmsA1 SER 69 HA -0.01 -0.06 0.32 -0.75 4.49 3.98 1xmsA1 SER 69 HB2 -0.00 0.27 0.04 -0.04 3.95 4.22 1xmsA1 SER 69 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 1xmsA1 SER 70 H 0.02 0.22 -0.27 -0.55 8.46 7.89 1xmsA1 SER 70 HA 0.01 0.13 0.49 -0.75 4.49 4.38 1xmsA1 SER 70 HB2 0.01 -0.02 -0.28 -0.04 3.95 3.62 1xmsA1 SER 70 HB3 0.02 0.09 -0.04 -0.04 3.93 3.95 1xmsA1 GLY 71 H 0.04 -0.09 -0.16 -0.55 8.43 7.67 1xmsA1 GLY 71 HA2 0.07 -0.03 0.13 -0.51 4.01 3.67 1xmsA1 GLY 71 HA3 0.10 0.32 0.70 -0.51 4.01 4.62 1xmsA1 LYS 72 H 0.05 0.06 -0.05 -0.55 8.42 7.93 1xmsA1 LYS 72 HA 0.06 0.17 0.21 -0.75 4.32 4.02 1xmsA1 LYS 72 HB2 0.06 -0.10 0.02 -0.04 1.87 1.81 1xmsA1 LYS 72 HB3 0.06 0.09 -0.07 -0.04 1.79 1.84 1xmsA1 LYS 72 HG2 0.04 0.10 -0.23 -0.04 1.46 1.33 1xmsA1 LYS 72 HG3 0.05 -0.11 -0.07 -0.04 1.46 1.29 1xmsA1 LYS 72 HD2 0.07 0.05 -0.02 -0.04 1.69 1.75 1xmsA1 LYS 72 HD3 0.07 0.09 0.04 -0.04 1.68 1.83 1xmsA1 LYS 72 HE2 0.06 -0.13 -0.06 -0.04 2.99 2.81 1xmsA1 LYS 72 HE3 0.06 -0.04 -0.19 -0.04 2.99 2.77 1xmsA1 THR 73 H 0.08 0.04 -0.15 -0.55 8.28 7.70 1xmsA1 THR 73 HA 0.12 0.14 0.39 -0.75 4.39 4.28 1xmsA1 THR 73 HB 0.09 -0.06 0.01 -0.04 4.32 4.32 1xmsA1 THR 73 HG23 0.12 0.03 -0.23 -0.04 1.22 1.10 1xmsA1 THR 74 H 0.12 0.02 -0.29 -0.55 8.28 7.57 1xmsA1 THR 74 HA 0.16 0.07 0.27 -0.75 4.39 4.13 1xmsA1 THR 74 HB 0.14 0.11 0.02 -0.04 4.32 4.55 1xmsA1 THR 74 HG23 0.12 0.02 -0.16 -0.04 1.22 1.16 1xmsA1 LEU 75 H 0.09 0.44 -0.36 -0.55 8.37 7.99 1xmsA1 LEU 75 HA 0.01 0.07 0.33 -0.75 4.35 4.01 1xmsA1 LEU 75 HB2 0.09 0.04 0.00 -0.04 1.64 1.74 1xmsA1 LEU 75 HB3 0.06 0.12 0.06 -0.04 1.64 1.83 1xmsA1 LEU 75 HG 0.02 0.03 -0.18 -0.04 1.64 1.47 1xmsA1 LEU 75 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1xmsA1 LEU 75 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.77 1xmsA1 THR 76 H 0.06 0.42 -0.12 -0.55 8.28 8.10 1xmsA1 THR 76 HA 0.03 0.08 0.35 -0.75 4.39 4.09 1xmsA1 THR 76 HB 0.09 -0.01 -0.03 -0.04 4.32 4.33 1xmsA1 THR 76 HG23 0.06 0.07 -0.04 -0.04 1.22 1.28 1xmsA1 LEU 77 H 0.04 0.62 -0.24 -0.55 8.37 8.23 1xmsA1 LEU 77 HA -0.03 0.01 0.38 -0.75 4.35 3.96 1xmsA1 LEU 77 HB2 -0.04 0.11 0.07 -0.04 1.64 1.74 1xmsA1 LEU 77 HB3 -0.10 -0.01 -0.04 -0.04 1.64 1.45 1xmsA1 LEU 77 HG 0.03 0.11 -0.08 -0.04 1.64 1.67 1xmsA1 LEU 77 HD13 0.03 -0.05 -0.16 -0.04 0.93 0.71 1xmsA1 LEU 77 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.60 1xmsA1 GLN 78 H -0.03 0.47 -0.25 -0.55 8.47 8.11 1xmsA1 GLN 78 HA -0.09 0.10 0.47 -0.75 4.36 4.09 1xmsA1 GLN 78 HB2 -0.06 0.23 0.12 -0.04 2.15 2.39 1xmsA1 GLN 78 HB3 -0.09 -0.08 0.00 -0.04 2.02 1.81 1xmsA1 GLN 78 HG2 -0.09 -0.05 -0.00 -0.04 2.40 2.21 1xmsA1 GLN 78 HG3 -0.04 0.08 0.00 -0.04 2.39 2.38 1xmsA1 GLN 78 HE21 -0.09 0.03 0.11 -0.04 6.97 6.97 1xmsA1 GLN 78 HE22 -0.11 0.05 0.08 -0.04 7.69 7.68 1xmsA1 VAL 79 H -0.02 0.30 -0.31 -0.55 8.24 7.66 1xmsA1 VAL 79 HA -0.04 0.26 0.39 -0.75 4.13 3.99 1xmsA1 VAL 79 HB -0.00 0.09 0.13 -0.04 2.12 2.29 1xmsA1 VAL 79 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.68 1xmsA1 VAL 79 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.90 1xmsA1 ILE 80 H -0.02 0.48 -0.19 -0.55 8.25 7.97 1xmsA1 ILE 80 HA -0.02 0.04 0.31 -0.75 4.18 3.76 1xmsA1 ILE 80 HB -0.03 0.07 0.10 -0.04 1.89 1.99 1xmsA1 ILE 80 HG12 0.02 -0.00 -0.09 -0.04 1.49 1.38 1xmsA1 ILE 80 HG13 0.03 0.13 -0.02 -0.04 1.21 1.30 1xmsA1 ILE 80 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1xmsA1 ILE 80 HD13 0.08 -0.03 -0.15 -0.04 0.88 0.74 1xmsA1 ALA 81 H -0.06 0.56 -0.22 -0.55 8.40 8.14 1xmsA1 ALA 81 HA -0.06 -0.03 0.24 -0.75 4.34 3.74 1xmsA1 ALA 81 HB3 -0.08 0.01 -0.11 -0.04 1.41 1.19 1xmsA1 ALA 82 H -0.06 0.53 -0.34 -0.55 8.40 7.98 1xmsA1 ALA 82 HA -0.07 0.00 0.38 -0.75 4.34 3.89 1xmsA1 ALA 82 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 1xmsA1 ALA 83 H -0.04 0.50 -0.24 -0.55 8.40 8.07 1xmsA1 ALA 83 HA -0.03 0.05 0.46 -0.75 4.34 4.06 1xmsA1 ALA 83 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1xmsA1 GLN 84 H -0.04 0.71 -0.04 -0.55 8.47 8.56 1xmsA1 GLN 84 HA -0.03 0.16 0.46 -0.75 4.36 4.21 1xmsA1 GLN 84 HB2 -0.04 0.08 0.13 -0.04 2.15 2.28 1xmsA1 GLN 84 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.96 1xmsA1 GLN 84 HG2 -0.02 0.14 0.06 -0.04 2.40 2.53 1xmsA1 GLN 84 HG3 -0.03 0.16 0.03 -0.04 2.39 2.51 1xmsA1 GLN 84 HE21 -0.03 0.18 -0.09 -0.04 6.97 6.99 1xmsA1 GLN 84 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.62 1xmsA1 ARG 85 H -0.04 0.42 -0.41 -0.55 8.46 7.87 1xmsA1 ARG 85 HA -0.04 0.00 0.45 -0.75 4.34 3.99 1xmsA1 ARG 85 HB2 -0.06 0.15 0.19 -0.04 1.90 2.15 1xmsA1 ARG 85 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.68 1xmsA1 ARG 85 HG2 -0.05 -0.05 0.10 -0.04 1.67 1.63 1xmsA1 ARG 85 HG3 -0.06 0.03 0.04 -0.04 1.67 1.64 1xmsA1 ARG 85 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.09 1xmsA1 ARG 85 HD3 -0.07 -0.06 0.01 -0.04 3.22 3.06 1xmsA1 GLU 86 H -0.03 0.37 -0.47 -0.55 8.60 7.91 1xmsA1 GLU 86 HA -0.03 0.12 0.76 -0.75 4.29 4.39 1xmsA1 GLU 86 HB2 -0.02 0.10 0.14 -0.04 2.09 2.27 1xmsA1 GLU 86 HB3 -0.02 -0.05 0.19 -0.04 1.99 2.08 1xmsA1 GLU 86 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1xmsA1 GLU 86 HG3 -0.04 0.05 -0.03 -0.04 2.34 2.28 1xmsA1 GLY 87 H -0.02 0.46 -0.47 -0.55 8.43 7.85 1xmsA1 GLY 87 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1xmsA1 GLY 87 HA3 -0.02 0.03 0.47 -0.51 4.01 3.99 1xmsA1 LYS 88 H -0.02 0.39 -0.16 -0.55 8.42 8.07 1xmsA1 LYS 88 HA -0.01 0.11 0.57 -0.75 4.32 4.23 1xmsA1 LYS 88 HB2 -0.02 -0.06 -0.17 -0.04 1.87 1.59 1xmsA1 LYS 88 HB3 -0.01 -0.07 -0.05 -0.04 1.79 1.61 1xmsA1 LYS 88 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 1xmsA1 LYS 88 HG3 -0.02 0.08 -0.11 -0.04 1.46 1.37 1xmsA1 LYS 88 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1xmsA1 LYS 88 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1xmsA1 LYS 88 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1xmsA1 LYS 88 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.90 1xmsA1 THR 89 H -0.01 0.15 0.19 -0.55 8.28 8.05 1xmsA1 THR 89 HA -0.01 0.14 0.72 -0.75 4.39 4.49 1xmsA1 THR 89 HB -0.01 -0.05 0.30 -0.04 4.32 4.53 1xmsA1 THR 89 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 1xmsA1 CYS 90 H -0.00 0.25 0.25 -0.55 8.50 8.45 1xmsA1 CYS 90 HA 0.00 0.27 1.19 -0.75 4.58 5.29 1xmsA1 CYS 90 HB2 0.00 -0.04 0.04 -0.04 2.97 2.93 1xmsA1 CYS 90 HB3 0.02 -0.01 0.00 -0.04 2.97 2.94 1xmsA1 ALA 91 H 0.02 0.77 0.46 -0.55 8.40 9.10 1xmsA1 ALA 91 HA 0.05 0.21 0.97 -0.75 4.34 4.81 1xmsA1 ALA 91 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 1xmsA1 PHE 92 H 0.15 0.60 0.16 -0.55 8.34 8.70 1xmsA1 PHE 92 HA -0.01 0.17 0.98 -0.75 4.62 5.01 1xmsA1 PHE 92 HB2 -0.01 0.02 -0.07 -0.04 3.15 3.05 1xmsA1 PHE 92 HB3 0.00 0.04 0.22 -0.04 3.06 3.28 1xmsA1 PHE 92 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 1xmsA1 PHE 92 HE2 0.03 -0.09 -0.08 -0.04 7.38 7.20 1xmsA1 PHE 92 HZ 0.04 -0.12 -0.06 -0.04 7.32 7.13 1xmsA1 ILE 93 H -0.28 0.79 0.30 -0.55 8.25 8.52 1xmsA1 ILE 93 HA -0.08 0.14 0.89 -0.75 4.18 4.36 1xmsA1 ILE 93 HB -0.15 -0.09 0.17 -0.04 1.89 1.78 1xmsA1 ILE 93 HG12 -0.10 0.05 -0.15 -0.04 1.49 1.24 1xmsA1 ILE 93 HG13 -0.08 0.02 -0.13 -0.04 1.21 0.98 1xmsA1 ILE 93 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1xmsA1 ILE 93 HD13 -0.03 0.01 -0.28 -0.04 0.88 0.54 1xmsA1 ASP 94 H -0.06 0.95 0.43 -0.55 8.40 9.18 1xmsA1 ASP 94 HA -0.24 0.17 1.20 -0.75 4.63 5.01 1xmsA1 ASP 94 HB2 0.10 -0.02 -0.02 -0.04 2.71 2.73 1xmsA1 ASP 94 HB3 0.16 0.16 0.17 -0.04 2.70 3.15 1xmsA1 ALA 95 H -0.05 0.73 0.46 -0.55 8.40 8.99 1xmsA1 ALA 95 HA 0.01 0.27 0.81 -0.75 4.34 4.68 1xmsA1 ALA 95 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.30 1xmsA1 GLU 96 H 0.02 0.02 0.24 -0.55 8.60 8.33 1xmsA1 GLU 96 HA -0.12 0.24 0.76 -0.75 4.29 4.42 1xmsA1 GLU 96 HB2 0.08 -0.09 0.02 -0.04 2.09 2.05 1xmsA1 GLU 96 HB3 0.03 0.03 -0.07 -0.04 1.99 1.94 1xmsA1 GLU 96 HG2 -0.02 -0.08 -0.43 -0.04 2.34 1.77 1xmsA1 GLU 96 HG3 0.03 -0.07 -0.31 -0.04 2.34 1.94 1xmsA1 HIS 97 H 0.25 -0.04 -0.01 -0.55 8.41 8.08 1xmsA1 HIS 97 HA 0.07 -0.00 0.28 -0.75 4.63 4.23 1xmsA1 HIS 97 HB2 0.03 0.23 0.07 -0.04 3.26 3.55 1xmsA1 HIS 97 HB3 0.03 0.00 0.13 -0.04 3.20 3.33 1xmsA1 HIS 97 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.87 1xmsA1 HIS 97 HE1 0.01 0.14 -0.05 -0.04 7.75 7.80 1xmsA1 ALA 98 H 0.17 -0.11 -0.06 -0.55 8.40 7.85 1xmsA1 ALA 98 HA 0.07 0.30 0.75 -0.75 4.34 4.71 1xmsA1 ALA 98 HB3 0.06 0.02 -0.12 -0.04 1.41 1.32 1xmsA1 LEU 99 H 0.12 -0.02 0.03 -0.55 8.37 7.95 1xmsA1 LEU 99 HA 0.01 -0.02 0.33 -0.75 4.35 3.92 1xmsA1 LEU 99 HB2 -0.12 -0.03 0.04 -0.04 1.64 1.48 1xmsA1 LEU 99 HB3 -0.04 0.05 0.04 -0.04 1.64 1.65 1xmsA1 LEU 99 HG -0.13 -0.03 -0.46 -0.04 1.64 0.98 1xmsA1 LEU 99 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.44 1xmsA1 LEU 99 HD23 -0.43 0.03 -0.12 -0.04 0.89 0.33 1xmsA1 ASP 100 H 0.02 0.11 0.10 -0.55 8.40 8.09 1xmsA1 ASP 100 HA 0.01 0.28 0.83 -0.75 4.63 5.00 1xmsA1 ASP 100 HB2 0.01 0.17 0.06 -0.04 2.71 2.90 1xmsA1 ASP 100 HB3 0.09 -0.07 0.21 -0.04 2.70 2.89 1xmsA1 PRO 101 HA -0.05 0.05 0.36 -0.51 4.44 4.30 1xmsA1 PRO 101 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.25 1xmsA1 PRO 101 HB3 -0.04 0.08 0.02 -0.04 2.02 2.05 1xmsA1 PRO 101 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1xmsA1 PRO 101 HG3 -0.02 0.12 0.03 -0.04 2.03 2.13 1xmsA1 PRO 101 HD2 -0.00 0.13 0.24 -0.04 3.68 4.01 1xmsA1 PRO 101 HD3 -0.02 0.26 -0.03 -0.04 3.65 3.81 1xmsA1 ILE 102 H 0.02 0.13 -0.23 -0.55 8.25 7.62 1xmsA1 ILE 102 HA 0.01 0.14 0.44 -0.75 4.18 4.01 1xmsA1 ILE 102 HB 0.04 -0.07 0.07 -0.04 1.89 1.89 1xmsA1 ILE 102 HG12 0.01 0.06 0.01 -0.04 1.49 1.53 1xmsA1 ILE 102 HG13 0.01 -0.07 0.03 -0.04 1.21 1.14 1xmsA1 ILE 102 HG23 0.03 0.03 -0.08 -0.04 0.93 0.87 1xmsA1 ILE 102 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1xmsA1 TYR 103 H 0.14 0.07 -0.15 -0.55 8.29 7.81 1xmsA1 TYR 103 HA -0.01 0.13 0.38 -0.75 4.56 4.30 1xmsA1 TYR 103 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.08 1xmsA1 TYR 103 HB3 -0.03 0.08 0.11 -0.04 2.98 3.10 1xmsA1 TYR 103 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.07 1xmsA1 TYR 103 HE2 0.01 -0.11 -0.12 -0.04 6.85 6.59 1xmsA1 ALA 104 H 0.02 0.41 -0.24 -0.55 8.40 8.04 1xmsA1 ALA 104 HA -0.22 0.01 0.32 -0.75 4.34 3.70 1xmsA1 ALA 104 HB3 -0.09 0.01 -0.02 -0.04 1.41 1.27 1xmsA1 ARG 105 H -0.06 0.54 -0.14 -0.55 8.46 8.25 1xmsA1 ARG 105 HA -0.07 0.24 0.48 -0.75 4.34 4.23 1xmsA1 ARG 105 HB2 -0.03 0.07 0.15 -0.04 1.90 2.05 1xmsA1 ARG 105 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 1xmsA1 ARG 105 HG2 -0.04 -0.01 0.10 -0.04 1.67 1.67 1xmsA1 ARG 105 HG3 -0.04 0.28 0.14 -0.04 1.67 2.01 1xmsA1 ARG 105 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.17 1xmsA1 ARG 105 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 1xmsA1 LYS 106 H -0.07 0.36 -0.25 -0.55 8.42 7.90 1xmsA1 LYS 106 HA -0.05 0.03 0.40 -0.75 4.32 3.95 1xmsA1 LYS 106 HB2 -0.10 0.10 0.14 -0.04 1.87 1.97 1xmsA1 LYS 106 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 1xmsA1 LYS 106 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 1xmsA1 LYS 106 HG3 0.01 0.10 0.09 -0.04 1.46 1.62 1xmsA1 LYS 106 HD2 0.13 -0.16 0.02 -0.04 1.69 1.64 1xmsA1 LYS 106 HD3 0.08 0.29 0.14 -0.04 1.68 2.15 1xmsA1 LYS 106 HE2 0.04 0.00 0.02 -0.04 2.99 3.00 1xmsA1 LYS 106 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.88 1xmsA1 LEU 107 H -0.23 0.25 -0.46 -0.55 8.37 7.39 1xmsA1 LEU 107 HA -0.15 0.15 0.54 -0.75 4.35 4.14 1xmsA1 LEU 107 HB2 -0.25 0.05 0.02 -0.04 1.64 1.41 1xmsA1 LEU 107 HB3 -0.19 -0.06 0.04 -0.04 1.64 1.40 1xmsA1 LEU 107 HG -0.80 0.22 -0.11 -0.04 1.64 0.91 1xmsA1 LEU 107 HD13 -0.42 -0.06 -0.09 -0.04 0.93 0.32 1xmsA1 LEU 107 HD23 -0.21 -0.04 -0.33 -0.04 0.89 0.27 1xmsA1 GLY 108 H -0.10 0.50 -0.55 -0.55 8.43 7.74 1xmsA1 GLY 108 HA2 -0.07 0.04 0.26 -0.51 4.01 3.73 1xmsA1 GLY 108 HA3 -0.08 0.12 0.73 -0.51 4.01 4.27 1xmsA1 VAL 109 H -0.10 0.42 -0.07 -0.55 8.24 7.93 1xmsA1 VAL 109 HA -0.07 0.06 0.33 -0.75 4.13 3.70 1xmsA1 VAL 109 HB -0.10 -0.06 -0.23 -0.04 2.12 1.69 1xmsA1 VAL 109 HG13 -0.08 -0.04 -0.45 -0.04 0.97 0.36 1xmsA1 VAL 109 HG23 -0.10 -0.02 -0.07 -0.04 0.95 0.72 1xmsA1 ASP 110 H -0.05 0.22 0.05 -0.55 8.40 8.07 1xmsA1 ASP 110 HA -0.04 0.10 0.63 -0.75 4.63 4.57 1xmsA1 ASP 110 HB2 -0.03 0.14 0.07 -0.04 2.71 2.84 1xmsA1 ASP 110 HB3 -0.03 0.05 0.17 -0.04 2.70 2.84 1xmsA1 ILE 111 H -0.05 0.33 -0.03 -0.55 8.25 7.96 1xmsA1 ILE 111 HA -0.06 0.07 0.29 -0.75 4.18 3.73 1xmsA1 ILE 111 HB -0.04 -0.00 0.09 -0.04 1.89 1.90 1xmsA1 ILE 111 HG12 -0.06 0.11 -0.12 -0.04 1.49 1.37 1xmsA1 ILE 111 HG13 -0.05 -0.00 0.02 -0.04 1.21 1.14 1xmsA1 ILE 111 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1xmsA1 ILE 111 HD13 -0.10 -0.01 -0.10 -0.04 0.88 0.63 1xmsA1 ASP 112 H -0.03 0.08 -0.10 -0.55 8.40 7.81 1xmsA1 ASP 112 HA -0.02 0.06 0.31 -0.75 4.63 4.23 1xmsA1 ASP 112 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.66 1xmsA1 ASP 112 HB3 -0.01 0.05 -0.00 -0.04 2.70 2.69 1xmsA1 ASN 113 H -0.02 0.11 -0.47 -0.55 8.53 7.60 1xmsA1 ASN 113 HA -0.01 0.20 0.82 -0.75 4.76 5.02 1xmsA1 ASN 113 HB2 -0.02 0.02 0.03 -0.04 2.88 2.87 1xmsA1 ASN 113 HB3 -0.01 0.02 0.15 -0.04 2.79 2.91 1xmsA1 ASN 113 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1xmsA1 ASN 113 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 1xmsA1 LEU 114 H -0.02 0.41 -0.26 -0.55 8.37 7.95 1xmsA1 LEU 114 HA -0.00 0.10 0.66 -0.75 4.35 4.36 1xmsA1 LEU 114 HB2 -0.04 -0.02 -0.00 -0.04 1.64 1.54 1xmsA1 LEU 114 HB3 -0.04 0.05 0.13 -0.04 1.64 1.74 1xmsA1 LEU 114 HG 0.02 0.17 -0.30 -0.04 1.64 1.49 1xmsA1 LEU 114 HD13 0.03 0.03 -0.21 -0.04 0.93 0.74 1xmsA1 LEU 114 HD23 -0.15 -0.06 -0.13 -0.04 0.89 0.50 1xmsA1 LEU 115 H 0.02 0.58 0.41 -0.55 8.37 8.83 1xmsA1 LEU 115 HA 0.02 0.09 0.60 -0.75 4.35 4.30 1xmsA1 LEU 115 HB2 0.02 -0.03 0.22 -0.04 1.64 1.81 1xmsA1 LEU 115 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1xmsA1 LEU 115 HG 0.01 0.13 0.07 -0.04 1.64 1.81 1xmsA1 LEU 115 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 1xmsA1 LEU 115 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1xmsA1 CYS 116 H 0.04 0.25 0.22 -0.55 8.50 8.46 1xmsA1 CYS 116 HA 0.13 0.22 0.94 -0.75 4.58 5.13 1xmsA1 CYS 116 HB2 0.09 0.07 -0.18 -0.04 2.97 2.90 1xmsA1 CYS 116 HB3 0.06 -0.01 0.03 -0.04 2.97 3.01 1xmsA1 SER 117 H 0.08 0.63 0.43 -0.55 8.46 9.05 1xmsA1 SER 117 HA 0.03 0.14 0.84 -0.75 4.49 4.74 1xmsA1 SER 117 HB2 0.01 0.07 -0.17 -0.04 3.95 3.82 1xmsA1 SER 117 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 1xmsA1 GLN 118 H 0.02 0.19 0.02 -0.55 8.47 8.15 1xmsA1 GLN 118 HA 0.07 0.44 0.96 -0.75 4.36 5.08 1xmsA1 GLN 118 HB2 -0.02 -0.03 0.19 -0.04 2.15 2.25 1xmsA1 GLN 118 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 1xmsA1 GLN 118 HG2 0.08 0.01 -0.05 -0.04 2.40 2.39 1xmsA1 GLN 118 HG3 0.03 -0.06 -0.28 -0.04 2.39 2.04 1xmsA1 GLN 118 HE21 -0.10 0.00 -0.02 -0.04 6.97 6.81 1xmsA1 GLN 118 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 1xmsA1 PRO 119 HA 0.02 -0.00 0.39 -0.51 4.44 4.34 1xmsA1 PRO 119 HB2 0.02 -0.02 -0.09 -0.04 2.28 2.15 1xmsA1 PRO 119 HB3 0.01 0.03 -0.10 -0.04 2.02 1.93 1xmsA1 PRO 119 HG2 0.02 0.09 -0.14 -0.04 2.03 1.96 1xmsA1 PRO 119 HG3 0.00 -0.02 -0.10 -0.04 2.03 1.87 1xmsA1 PRO 119 HD2 0.03 0.36 -0.02 -0.04 3.68 4.01 1xmsA1 PRO 119 HD3 0.01 0.02 -0.31 -0.04 3.65 3.33 1xmsA1 ASP 120 H 0.02 0.04 0.16 -0.55 8.40 8.07 1xmsA1 ASP 120 HA 0.03 0.22 0.57 -0.75 4.63 4.69 1xmsA1 ASP 120 HB2 0.01 -0.11 0.10 -0.04 2.71 2.67 1xmsA1 ASP 120 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1xmsA1 THR 121 H 0.01 0.00 0.01 -0.55 8.28 7.76 1xmsA1 THR 121 HA 0.01 0.45 0.81 -0.75 4.39 4.91 1xmsA1 THR 121 HB 0.00 -0.13 0.17 -0.04 4.32 4.32 1xmsA1 THR 121 HG23 0.01 0.05 -0.21 -0.04 1.22 1.03 1xmsA1 GLY 122 H 0.00 0.63 0.06 -0.55 8.43 8.57 1xmsA1 GLY 122 HA2 0.01 0.11 0.31 -0.51 4.01 3.92 1xmsA1 GLY 122 HA3 -0.00 0.19 0.06 -0.51 4.01 3.75 1xmsA1 GLU 123 H 0.00 0.03 -0.08 -0.55 8.60 8.00 1xmsA1 GLU 123 HA 0.00 0.14 0.38 -0.75 4.29 4.05 1xmsA1 GLU 123 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 1xmsA1 GLU 123 HB3 0.00 0.10 -0.01 -0.04 1.99 2.04 1xmsA1 GLU 123 HG2 -0.00 0.08 0.06 -0.04 2.34 2.44 1xmsA1 GLU 123 HG3 -0.00 0.09 0.06 -0.04 2.34 2.45 1xmsA1 GLN 124 H 0.01 0.03 -0.34 -0.55 8.47 7.62 1xmsA1 GLN 124 HA 0.01 0.10 0.36 -0.75 4.36 4.07 1xmsA1 GLN 124 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1xmsA1 GLN 124 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1xmsA1 GLN 124 HG2 0.01 0.04 -0.06 -0.04 2.40 2.35 1xmsA1 GLN 124 HG3 0.01 0.06 0.04 -0.04 2.39 2.46 1xmsA1 GLN 124 HE21 0.01 0.07 0.04 -0.04 6.97 7.04 1xmsA1 GLN 124 HE22 0.01 0.05 0.02 -0.04 7.69 7.72 1xmsA1 ALA 125 H 0.01 0.46 -0.27 -0.55 8.40 8.06 1xmsA1 ALA 125 HA 0.01 0.02 0.37 -0.75 4.34 3.99 1xmsA1 ALA 125 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 1xmsA1 LEU 126 H 0.02 0.53 -0.12 -0.55 8.37 8.25 1xmsA1 LEU 126 HA 0.05 0.03 0.35 -0.75 4.35 4.04 1xmsA1 LEU 126 HB2 0.02 0.07 0.13 -0.04 1.64 1.81 1xmsA1 LEU 126 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 1xmsA1 LEU 126 HG 0.05 0.08 0.02 -0.04 1.64 1.75 1xmsA1 LEU 126 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1xmsA1 LEU 126 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.90 1xmsA1 GLU 127 H 0.01 0.49 -0.23 -0.55 8.60 8.32 1xmsA1 GLU 127 HA 0.00 0.04 0.46 -0.75 4.29 4.04 1xmsA1 GLU 127 HB2 0.00 0.04 0.10 -0.04 2.09 2.20 1xmsA1 GLU 127 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1xmsA1 GLU 127 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1xmsA1 GLU 127 HG3 0.00 0.34 0.04 -0.04 2.34 2.68 1xmsA1 ILE 128 H 0.00 0.56 -0.14 -0.55 8.25 8.12 1xmsA1 ILE 128 HA -0.00 0.03 0.41 -0.75 4.18 3.86 1xmsA1 ILE 128 HB -0.00 0.11 0.14 -0.04 1.89 2.10 1xmsA1 ILE 128 HG12 0.00 -0.02 0.01 -0.04 1.49 1.44 1xmsA1 ILE 128 HG13 0.00 0.19 0.09 -0.04 1.21 1.45 1xmsA1 ILE 128 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1xmsA1 ILE 128 HD13 0.00 -0.04 -0.06 -0.04 0.88 0.75 1xmsA1 CYS 129 H -0.00 0.52 -0.24 -0.55 8.50 8.23 1xmsA1 CYS 129 HA -0.03 0.01 0.29 -0.75 4.58 4.10 1xmsA1 CYS 129 HB2 0.00 0.15 0.12 -0.04 2.97 3.21 1xmsA1 CYS 129 HB3 -0.04 0.00 -0.11 -0.04 2.97 2.78 1xmsA1 ASP 130 H -0.00 0.44 -0.22 -0.55 8.40 8.07 1xmsA1 ASP 130 HA -0.01 0.05 0.40 -0.75 4.63 4.31 1xmsA1 ASP 130 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 1xmsA1 ASP 130 HB3 -0.00 0.08 0.11 -0.04 2.70 2.85 1xmsA1 ALA 131 H -0.01 0.51 -0.19 -0.55 8.40 8.16 1xmsA1 ALA 131 HA -0.00 0.02 0.38 -0.75 4.34 3.98 1xmsA1 ALA 131 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1xmsA1 LEU 132 H -0.01 0.55 -0.18 -0.55 8.37 8.18 1xmsA1 LEU 132 HA -0.01 0.01 0.36 -0.75 4.35 3.96 1xmsA1 LEU 132 HB2 -0.02 0.11 0.03 -0.04 1.64 1.72 1xmsA1 LEU 132 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1xmsA1 LEU 132 HG -0.01 0.17 -0.01 -0.04 1.64 1.75 1xmsA1 LEU 132 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 1xmsA1 LEU 132 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1xmsA1 ALA 133 H -0.02 0.41 -0.35 -0.55 8.40 7.89 1xmsA1 ALA 133 HA -0.02 0.06 0.36 -0.75 4.34 3.99 1xmsA1 ALA 133 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.32 1xmsA1 ARG 134 H -0.01 0.69 -0.02 -0.55 8.46 8.57 1xmsA1 ARG 134 HA -0.00 0.07 0.37 -0.75 4.34 4.03 1xmsA1 ARG 134 HB2 -0.00 0.06 0.11 -0.04 1.90 2.02 1xmsA1 ARG 134 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.75 1xmsA1 ARG 134 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.67 1xmsA1 ARG 134 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 1xmsA1 ARG 134 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1xmsA1 ARG 134 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1xmsA1 SER 135 H -0.01 0.27 -0.70 -0.55 8.46 7.47 1xmsA1 SER 135 HA -0.00 0.04 0.42 -0.75 4.49 4.19 1xmsA1 SER 135 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.90 1xmsA1 SER 135 HB3 -0.00 0.11 0.09 -0.04 3.93 4.09 1xmsA1 GLY 136 H -0.01 0.45 -0.19 -0.55 8.43 8.14 1xmsA1 GLY 136 HA2 -0.00 0.12 0.35 -0.51 4.01 3.96 1xmsA1 GLY 136 HA3 -0.00 0.05 0.41 -0.51 4.01 3.96 1xmsA1 ALA 137 H -0.01 0.01 -0.45 -0.55 8.40 7.41 1xmsA1 ALA 137 HA -0.01 0.25 0.90 -0.75 4.34 4.72 1xmsA1 ALA 137 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 1xmsA1 VAL 138 H -0.01 0.22 -0.03 -0.55 8.24 7.88 1xmsA1 VAL 138 HA -0.01 0.14 0.93 -0.75 4.13 4.44 1xmsA1 VAL 138 HB -0.01 0.10 -0.06 -0.04 2.12 2.11 1xmsA1 VAL 138 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.59 1xmsA1 VAL 138 HG23 -0.01 -0.04 -0.19 -0.04 0.95 0.67 1xmsA1 ASP 139 H -0.01 0.38 0.25 -0.55 8.40 8.47 1xmsA1 ASP 139 HA -0.01 0.25 0.71 -0.75 4.63 4.82 1xmsA1 ASP 139 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 1xmsA1 ASP 139 HB3 -0.01 0.02 0.04 -0.04 2.70 2.70 1xmsA1 VAL 140 H -0.01 0.39 0.22 -0.55 8.24 8.29 1xmsA1 VAL 140 HA -0.02 0.38 1.01 -0.75 4.13 4.75 1xmsA1 VAL 140 HB -0.01 -0.09 0.01 -0.04 2.12 1.99 1xmsA1 VAL 140 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1xmsA1 VAL 140 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.63 1xmsA1 ILE 141 H -0.05 0.76 0.30 -0.55 8.25 8.72 1xmsA1 ILE 141 HA -0.03 0.19 1.02 -0.75 4.18 4.61 1xmsA1 ILE 141 HB -0.11 0.00 0.09 -0.04 1.89 1.83 1xmsA1 ILE 141 HG12 -0.04 -0.03 -0.21 -0.04 1.49 1.18 1xmsA1 ILE 141 HG13 -0.04 0.02 -0.52 -0.04 1.21 0.63 1xmsA1 ILE 141 HG23 -0.11 -0.04 -0.23 -0.04 0.93 0.51 1xmsA1 ILE 141 HD13 -0.05 0.00 -0.21 -0.04 0.88 0.58 1xmsA1 VAL 142 H -0.01 0.67 0.33 -0.55 8.24 8.68 1xmsA1 VAL 142 HA -0.09 0.22 1.13 -0.75 4.13 4.64 1xmsA1 VAL 142 HB 0.17 0.00 0.15 -0.04 2.12 2.40 1xmsA1 VAL 142 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.70 1xmsA1 VAL 142 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1xmsA1 VAL 143 H -0.16 0.85 0.38 -0.55 8.24 8.76 1xmsA1 VAL 143 HA -0.23 0.28 1.12 -0.75 4.13 4.55 1xmsA1 VAL 143 HB -0.02 -0.07 0.21 -0.04 2.12 2.20 1xmsA1 VAL 143 HG13 0.08 -0.02 -0.22 -0.04 0.97 0.77 1xmsA1 VAL 143 HG23 -0.27 0.03 -0.20 -0.04 0.95 0.47 1xmsA1 ASP 144 H -0.34 0.75 0.27 -0.55 8.40 8.53 1xmsA1 ASP 144 HA -0.02 0.08 1.02 -0.75 4.63 4.96 1xmsA1 ASP 144 HB2 -0.12 0.06 -0.13 -0.04 2.71 2.48 1xmsA1 ASP 144 HB3 -0.16 -0.08 0.18 -0.04 2.70 2.60 1xmsA1 SER 145 H -0.02 0.17 0.06 -0.55 8.46 8.12 1xmsA1 SER 145 HA 0.03 0.28 0.40 -0.75 4.49 4.44 1xmsA1 SER 145 HB2 0.04 0.13 0.00 -0.04 3.95 4.08 1xmsA1 SER 145 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 1xmsA1 VAL 146 H 0.06 0.81 0.37 -0.55 8.24 8.92 1xmsA1 VAL 146 HA 0.01 0.11 0.44 -0.75 4.13 3.94 1xmsA1 VAL 146 HB -0.02 -0.07 0.18 -0.04 2.12 2.17 1xmsA1 VAL 146 HG13 -0.13 0.02 -0.10 -0.04 0.97 0.72 1xmsA1 VAL 146 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.88 1xmsA1 ALA 147 H -0.00 0.01 0.06 -0.55 8.40 7.92 1xmsA1 ALA 147 HA -0.03 0.14 0.38 -0.75 4.34 4.07 1xmsA1 ALA 147 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1xmsA1 ALA 148 H -0.01 0.08 -0.76 -0.55 8.40 7.16 1xmsA1 ALA 148 HA -0.03 0.22 0.75 -0.75 4.34 4.52 1xmsA1 ALA 148 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 1xmsA1 LEU 149 H -0.02 0.55 -0.28 -0.55 8.37 8.07 1xmsA1 LEU 149 HA -0.01 0.10 0.56 -0.75 4.35 4.25 1xmsA1 LEU 149 HB2 -0.02 0.27 0.25 -0.04 1.64 2.10 1xmsA1 LEU 149 HB3 -0.01 -0.11 0.17 -0.04 1.64 1.64 1xmsA1 LEU 149 HG 0.02 -0.07 -0.02 -0.04 1.64 1.52 1xmsA1 LEU 149 HD13 0.01 0.12 -0.21 -0.04 0.93 0.80 1xmsA1 LEU 149 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1xmsA1 THR 150 H -0.01 0.46 -0.07 -0.55 8.28 8.11 1xmsA1 THR 150 HA -0.01 0.11 0.38 -0.75 4.39 4.11 1xmsA1 THR 150 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 1xmsA1 THR 150 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.04 1xmsA1 PRO 151 HA -0.01 -0.12 0.55 -0.51 4.44 4.35 1xmsA1 PRO 151 HB2 -0.01 -0.11 0.23 -0.04 2.28 2.36 1xmsA1 PRO 151 HB3 -0.01 0.00 0.21 -0.04 2.02 2.18 1xmsA1 PRO 151 HG2 -0.01 0.22 0.22 -0.04 2.03 2.41 1xmsA1 PRO 151 HG3 -0.01 0.07 0.18 -0.04 2.03 2.23 1xmsA1 PRO 151 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1xmsA1 PRO 151 HD3 -0.02 0.29 0.30 -0.04 3.65 4.19 1xmsA1 LYS 152 H -0.00 0.04 0.24 -0.55 8.42 8.15 1xmsA1 LYS 152 HA 0.00 0.17 0.39 -0.75 4.32 4.13 1xmsA1 LYS 152 HB2 0.00 -0.09 0.19 -0.04 1.87 1.94 1xmsA1 LYS 152 HB3 -0.00 -0.02 0.17 -0.04 1.79 1.90 1xmsA1 LYS 152 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 1xmsA1 LYS 152 HG3 0.00 0.05 0.03 -0.04 1.46 1.51 1xmsA1 LYS 152 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1xmsA1 LYS 152 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1xmsA1 LYS 152 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1xmsA1 LYS 152 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1xmsA1 ALA 153 H -0.00 0.06 -0.02 -0.55 8.40 7.89 1xmsA1 ALA 153 HA -0.00 0.05 0.42 -0.75 4.34 4.06 1xmsA1 ALA 153 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1xmsA1 GLU 154 H -0.00 0.05 0.27 -0.55 8.60 8.37 1xmsA1 GLU 154 HA -0.00 0.06 0.64 -0.75 4.29 4.23 1xmsA1 GLU 154 HB2 -0.01 -0.11 -0.06 -0.04 2.09 1.87 1xmsA1 GLU 154 HB3 -0.01 0.11 -0.44 -0.04 1.99 1.61 1xmsA1 GLU 154 HG2 -0.01 0.07 0.05 -0.04 2.34 2.40 1xmsA1 GLU 154 HG3 -0.01 -0.02 0.19 -0.04 2.34 2.46 1xmsA1 ILE 155 H -0.00 0.28 -0.48 -0.55 8.25 7.50 1xmsA1 ILE 155 HA 0.00 0.08 0.62 -0.75 4.18 4.13 1xmsA1 ILE 155 HB 0.00 0.06 0.14 -0.04 1.89 2.05 1xmsA1 ILE 155 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1xmsA1 ILE 155 HG13 -0.00 0.07 -0.24 -0.04 1.21 1.00 1xmsA1 ILE 155 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 1xmsA1 ILE 155 HD13 0.00 -0.05 0.02 -0.04 0.88 0.81 1xmsA1 GLU 156 H 0.00 0.25 -0.06 -0.55 8.60 8.25 1xmsA1 GLU 156 HA 0.00 0.19 0.68 -0.75 4.29 4.41 1xmsA1 GLU 156 HB2 0.00 -0.02 0.09 -0.04 2.09 2.11 1xmsA1 GLU 156 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1xmsA1 GLU 156 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 1xmsA1 GLU 156 HG3 0.00 0.07 -0.07 -0.04 2.34 2.31 1xmsA1 ALA 167 HA -0.02 0.09 0.27 -0.75 4.34 3.93 1xmsA1 ALA 167 HB3 -0.02 0.00 0.15 -0.04 1.41 1.50 1xmsA1 ALA 168 H -0.02 0.16 0.16 -0.55 8.40 8.16 1xmsA1 ALA 168 HA -0.03 0.21 0.49 -0.75 4.34 4.26 1xmsA1 ALA 168 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 1xmsA1 ARG 169 H -0.01 0.12 -0.10 -0.55 8.46 7.92 1xmsA1 ARG 169 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1xmsA1 ARG 169 HB2 -0.01 0.01 0.05 -0.04 1.90 1.92 1xmsA1 ARG 169 HB3 -0.00 0.03 0.00 -0.04 1.80 1.79 1xmsA1 ARG 169 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 1xmsA1 ARG 169 HG3 -0.00 -0.06 0.07 -0.04 1.67 1.64 1xmsA1 ARG 169 HD2 -0.00 0.02 0.01 -0.04 3.22 3.22 1xmsA1 ARG 169 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 1xmsA1 MET 170 H -0.01 0.21 -0.30 -0.55 8.47 7.82 1xmsA1 MET 170 HA -0.01 -0.01 0.36 -0.75 4.52 4.11 1xmsA1 MET 170 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.17 1xmsA1 MET 170 HB3 -0.02 0.32 0.14 -0.04 2.03 2.43 1xmsA1 MET 170 HG2 -0.02 0.06 -0.37 -0.04 2.63 2.26 1xmsA1 MET 170 HG3 -0.01 -0.10 -0.02 -0.04 2.56 2.39 1xmsA1 MET 170 HE3 -0.03 0.07 -0.02 -0.04 2.10 2.08 1xmsA1 MET 171 H -0.03 0.44 -0.26 -0.55 8.47 8.07 1xmsA1 MET 171 HA -0.06 0.02 0.38 -0.75 4.52 4.10 1xmsA1 MET 171 HB2 -0.05 0.22 0.12 -0.04 2.15 2.40 1xmsA1 MET 171 HB3 -0.09 -0.12 -0.04 -0.04 2.03 1.74 1xmsA1 MET 171 HG2 -0.07 0.17 0.06 -0.04 2.63 2.75 1xmsA1 MET 171 HG3 -0.12 -0.02 0.00 -0.04 2.56 2.39 1xmsA1 MET 171 HE3 -0.51 -0.02 -0.04 -0.04 2.10 1.49 1xmsA1 SER 172 H -0.00 0.38 -0.16 -0.55 8.46 8.13 1xmsA1 SER 172 HA 0.04 -0.00 0.41 -0.75 4.49 4.18 1xmsA1 SER 172 HB2 0.02 0.10 0.12 -0.04 3.95 4.15 1xmsA1 SER 172 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 1xmsA1 GLN 173 H -0.01 0.32 -0.42 -0.55 8.47 7.81 1xmsA1 GLN 173 HA -0.00 0.04 0.37 -0.75 4.36 4.01 1xmsA1 GLN 173 HB2 -0.01 0.01 0.24 -0.04 2.15 2.34 1xmsA1 GLN 173 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1xmsA1 GLN 173 HG2 -0.01 0.38 0.21 -0.04 2.40 2.95 1xmsA1 GLN 173 HG3 -0.01 -0.14 0.03 -0.04 2.39 2.24 1xmsA1 GLN 173 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 1xmsA1 GLN 173 HE22 0.00 0.41 0.08 -0.04 7.69 8.14 1xmsA1 ALA 174 H -0.03 0.25 0.03 -0.55 8.40 8.10 1xmsA1 ALA 174 HA -0.04 0.15 0.71 -0.75 4.34 4.41 1xmsA1 ALA 174 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1xmsA1 MET 175 H -0.11 0.33 -0.53 -0.55 8.47 7.62 1xmsA1 MET 175 HA -0.14 0.04 0.42 -0.75 4.52 4.09 1xmsA1 MET 175 HB2 -0.15 0.46 0.11 -0.04 2.15 2.54 1xmsA1 MET 175 HB3 -0.42 0.02 0.02 -0.04 2.03 1.61 1xmsA1 MET 175 HG2 -0.09 -0.04 -0.23 -0.04 2.63 2.23 1xmsA1 MET 175 HG3 -0.66 0.03 -0.13 -0.04 2.56 1.76 1xmsA1 MET 175 HE3 -0.28 -0.03 -0.13 -0.04 2.10 1.62 1xmsA1 ARG 176 H -0.24 0.28 -0.10 -0.55 8.46 7.84 1xmsA1 ARG 176 HA -0.39 0.13 0.44 -0.75 4.34 3.77 1xmsA1 ARG 176 HB2 0.09 0.04 0.10 -0.04 1.90 2.09 1xmsA1 ARG 176 HB3 -0.03 0.04 0.13 -0.04 1.80 1.90 1xmsA1 ARG 176 HG2 0.03 -0.02 -0.26 -0.04 1.67 1.38 1xmsA1 ARG 176 HG3 0.10 0.02 0.01 -0.04 1.67 1.76 1xmsA1 ARG 176 HD2 0.07 0.00 -0.02 -0.04 3.22 3.23 1xmsA1 ARG 176 HD3 0.14 0.02 0.01 -0.04 3.22 3.36 1xmsA1 LYS 177 H -0.07 0.09 -0.25 -0.55 8.42 7.63 1xmsA1 LYS 177 HA -0.01 0.10 0.44 -0.75 4.32 4.10 1xmsA1 LYS 177 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 1xmsA1 LYS 177 HB3 -0.03 0.03 0.09 -0.04 1.79 1.84 1xmsA1 LYS 177 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.26 1xmsA1 LYS 177 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1xmsA1 LYS 177 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1xmsA1 LYS 177 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 1xmsA1 LYS 177 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xmsA1 LYS 177 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xmsA1 LEU 178 H -0.06 0.51 -0.16 -0.55 8.37 8.12 1xmsA1 LEU 178 HA -0.01 0.00 0.37 -0.75 4.35 3.95 1xmsA1 LEU 178 HB2 -0.01 0.24 0.18 -0.04 1.64 2.00 1xmsA1 LEU 178 HB3 -0.01 0.06 0.03 -0.04 1.64 1.69 1xmsA1 LEU 178 HG 0.01 -0.02 -0.05 -0.04 1.64 1.55 1xmsA1 LEU 178 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 1xmsA1 LEU 178 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 1xmsA1 ALA 179 H -0.08 0.52 -0.20 -0.55 8.40 8.10 1xmsA1 ALA 179 HA 0.03 0.02 0.36 -0.75 4.34 3.99 1xmsA1 ALA 179 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1xmsA1 GLY 180 H 0.01 0.37 -0.26 -0.55 8.43 7.99 1xmsA1 GLY 180 HA2 0.04 0.05 0.44 -0.51 4.01 4.02 1xmsA1 GLY 180 HA3 0.02 0.03 0.34 -0.51 4.01 3.88 1xmsA1 ASN 181 H 0.00 0.48 -0.08 -0.55 8.53 8.39 1xmsA1 ASN 181 HA 0.00 0.03 0.43 -0.75 4.76 4.47 1xmsA1 ASN 181 HB2 -0.00 0.05 0.11 -0.04 2.88 3.00 1xmsA1 ASN 181 HB3 -0.00 -0.02 -0.10 -0.04 2.79 2.63 1xmsA1 ASN 181 HD21 -0.00 -0.09 -0.02 -0.04 7.03 6.87 1xmsA1 ASN 181 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.60 1xmsA1 LEU 182 H 0.00 0.55 -0.18 -0.55 8.37 8.20 1xmsA1 LEU 182 HA -0.01 -0.01 0.43 -0.75 4.35 4.00 1xmsA1 LEU 182 HB2 0.01 0.09 0.09 -0.04 1.64 1.79 1xmsA1 LEU 182 HB3 -0.00 0.18 -0.11 -0.04 1.64 1.66 1xmsA1 LEU 182 HG -0.01 0.11 -0.05 -0.04 1.64 1.65 1xmsA1 LEU 182 HD13 -0.01 -0.04 -0.23 -0.04 0.93 0.60 1xmsA1 LEU 182 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 1xmsA1 LYS 183 H 0.02 0.52 -0.06 -0.55 8.42 8.34 1xmsA1 LYS 183 HA 0.02 0.16 0.56 -0.75 4.32 4.31 1xmsA1 LYS 183 HB2 0.04 0.09 0.24 -0.04 1.87 2.19 1xmsA1 LYS 183 HB3 0.03 0.04 0.23 -0.04 1.79 2.05 1xmsA1 LYS 183 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 1xmsA1 LYS 183 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.30 1xmsA1 LYS 183 HD2 0.02 -0.01 0.13 -0.04 1.69 1.79 1xmsA1 LYS 183 HD3 0.03 0.06 0.07 -0.04 1.68 1.80 1xmsA1 LYS 183 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1xmsA1 LYS 183 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1xmsA1 GLN 184 H 0.01 0.49 -0.10 -0.55 8.47 8.33 1xmsA1 GLN 184 HA 0.01 0.00 0.40 -0.75 4.36 4.02 1xmsA1 GLN 184 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1xmsA1 GLN 184 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1xmsA1 GLN 184 HG2 0.00 0.04 -0.16 -0.04 2.40 2.24 1xmsA1 GLN 184 HG3 0.01 -0.03 0.09 -0.04 2.39 2.42 1xmsA1 GLN 184 HE21 0.01 -0.06 0.01 -0.04 6.97 6.88 1xmsA1 GLN 184 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 1xmsA1 SER 185 H 0.00 0.38 -0.30 -0.55 8.46 7.99 1xmsA1 SER 185 HA -0.00 0.10 0.75 -0.75 4.49 4.59 1xmsA1 SER 185 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 1xmsA1 SER 185 HB3 -0.00 -0.16 0.19 -0.04 3.93 3.92 1xmsA1 ASN 186 H 0.00 0.36 -0.27 -0.55 8.53 8.07 1xmsA1 ASN 186 HA 0.00 0.02 0.29 -0.75 4.76 4.32 1xmsA1 ASN 186 HB2 0.00 0.01 -0.21 -0.04 2.88 2.65 1xmsA1 ASN 186 HB3 -0.00 0.18 0.21 -0.04 2.79 3.14 1xmsA1 ASN 186 HD21 -0.00 -0.10 0.03 -0.04 7.03 6.92 1xmsA1 ASN 186 HD22 -0.00 0.04 0.07 -0.04 7.74 7.81 1xmsA1 THR 187 H -0.00 0.55 0.07 -0.55 8.28 8.35 1xmsA1 THR 187 HA -0.01 0.28 0.91 -0.75 4.39 4.82 1xmsA1 THR 187 HB -0.02 -0.14 0.08 -0.04 4.32 4.20 1xmsA1 THR 187 HG23 -0.03 -0.03 -0.43 -0.04 1.22 0.69 1xmsA1 LEU 188 H -0.02 0.73 0.38 -0.55 8.37 8.92 1xmsA1 LEU 188 HA -0.02 0.21 0.73 -0.75 4.35 4.52 1xmsA1 LEU 188 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1xmsA1 LEU 188 HB3 -0.02 0.03 0.21 -0.04 1.64 1.82 1xmsA1 LEU 188 HG -0.03 -0.14 -0.38 -0.04 1.64 1.04 1xmsA1 LEU 188 HD13 -0.01 0.12 -0.13 -0.04 0.93 0.87 1xmsA1 LEU 188 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 1xmsA1 LEU 189 H -0.04 0.67 0.31 -0.55 8.37 8.76 1xmsA1 LEU 189 HA -0.13 0.25 1.05 -0.75 4.35 4.77 1xmsA1 LEU 189 HB2 -0.12 0.07 -0.19 -0.04 1.64 1.36 1xmsA1 LEU 189 HB3 -0.14 -0.04 0.05 -0.04 1.64 1.47 1xmsA1 LEU 189 HG -0.31 0.05 -0.05 -0.04 1.64 1.28 1xmsA1 LEU 189 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 1xmsA1 LEU 189 HD23 -0.98 -0.03 -0.45 -0.04 0.89 -0.61 1xmsA1 ILE 190 H -0.16 0.71 0.37 -0.55 8.25 8.62 1xmsA1 ILE 190 HA -0.04 0.31 1.11 -0.75 4.18 4.80 1xmsA1 ILE 190 HB -0.04 -0.08 0.13 -0.04 1.89 1.87 1xmsA1 ILE 190 HG12 -0.00 0.05 -0.17 -0.04 1.49 1.32 1xmsA1 ILE 190 HG13 -0.03 0.01 -0.32 -0.04 1.21 0.83 1xmsA1 ILE 190 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 1xmsA1 ILE 190 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1xmsA1 PHE 191 H 0.14 0.86 0.45 -0.55 8.34 9.23 1xmsA1 PHE 191 HA -0.01 0.12 1.00 -0.75 4.62 4.97 1xmsA1 PHE 191 HB2 0.02 0.05 0.20 -0.04 3.15 3.38 1xmsA1 PHE 191 HB3 0.01 -0.06 -0.02 -0.04 3.06 2.95 1xmsA1 PHE 191 HD2 -0.00 0.02 -0.05 -0.04 7.28 7.21 1xmsA1 PHE 191 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.23 1xmsA1 PHE 191 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 1xmsA1 ILE 192 H 0.12 0.69 0.41 -0.55 8.25 8.92 1xmsA1 ILE 192 HA 0.10 0.27 0.90 -0.75 4.18 4.70 1xmsA1 ILE 192 HB 0.06 -0.05 0.30 -0.04 1.89 2.15 1xmsA1 ILE 192 HG12 0.07 0.06 -0.08 -0.04 1.49 1.50 1xmsA1 ILE 192 HG13 0.05 0.08 -0.13 -0.04 1.21 1.17 1xmsA1 ILE 192 HG23 0.07 -0.03 -0.11 -0.04 0.93 0.82 1xmsA1 ILE 192 HD13 0.09 -0.04 -0.16 -0.04 0.88 0.73 1xmsA1 ASN 193 H 0.12 0.78 0.46 -0.55 8.53 9.34 1xmsA1 ASN 193 HA 0.05 -0.12 0.97 -0.75 4.76 4.91 1xmsA1 ASN 193 HB2 0.09 0.04 -0.22 -0.04 2.88 2.74 1xmsA1 ASN 193 HB3 0.14 0.00 -0.01 -0.04 2.79 2.88 1xmsA1 ASN 193 HD21 -0.07 0.06 -0.17 -0.04 7.03 6.81 1xmsA1 ASN 193 HD22 -0.04 0.02 -0.14 -0.04 7.74 7.54 1xmsA1 GLN 194 H 0.03 0.06 0.19 -0.55 8.47 8.21 1xmsA1 GLN 194 HA 0.06 0.31 1.01 -0.75 4.36 4.99 1xmsA1 GLN 194 HB2 0.03 -0.09 0.03 -0.04 2.15 2.09 1xmsA1 GLN 194 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 1xmsA1 GLN 194 HG2 0.02 0.11 -0.13 -0.04 2.40 2.36 1xmsA1 GLN 194 HG3 0.03 0.07 0.01 -0.04 2.39 2.46 1xmsA1 GLN 194 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1xmsA1 GLN 194 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1xmsA1 ILE 195 H 0.06 0.48 0.03 -0.55 8.25 8.27 1xmsA1 ILE 195 HA -0.00 0.18 0.40 -0.75 4.18 4.01 1xmsA1 ILE 195 HB 0.06 -0.05 -0.16 -0.04 1.89 1.70 1xmsA1 ILE 195 HG12 -0.01 0.06 -0.09 -0.04 1.49 1.41 1xmsA1 ILE 195 HG13 0.17 -0.09 -0.11 -0.04 1.21 1.15 1xmsA1 ILE 195 HG23 0.01 0.02 0.02 -0.04 0.93 0.94 1xmsA1 ILE 195 HD13 0.23 0.02 -0.06 -0.04 0.88 1.03 1xmsA1 GLY 212 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 1xmsA1 GLY 212 HA3 -0.00 -0.01 0.22 -0.51 4.01 3.71 1xmsA1 ASN 213 H 0.03 0.19 0.02 -0.55 8.53 8.23 1xmsA1 ASN 213 HA -0.07 0.15 0.92 -0.75 4.76 5.01 1xmsA1 ASN 213 HB2 -0.20 0.01 0.16 -0.04 2.88 2.81 1xmsA1 ASN 213 HB3 -0.07 0.06 -0.06 -0.04 2.79 2.68 1xmsA1 ASN 213 HD21 0.18 0.03 -0.02 -0.04 7.03 7.18 1xmsA1 ASN 213 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1xmsA1 ALA 214 H 0.03 0.25 -0.14 -0.55 8.40 8.00 1xmsA1 ALA 214 HA 0.26 0.18 0.54 -0.75 4.34 4.57 1xmsA1 ALA 214 HB3 0.12 0.03 -0.06 -0.04 1.41 1.46 1xmsA1 LEU 215 H -0.01 0.08 -0.13 -0.55 8.37 7.76 1xmsA1 LEU 215 HA 0.06 0.13 0.35 -0.75 4.35 4.13 1xmsA1 LEU 215 HB2 -0.22 0.01 0.01 -0.04 1.64 1.40 1xmsA1 LEU 215 HB3 -0.10 -0.01 0.00 -0.04 1.64 1.50 1xmsA1 LEU 215 HG 0.00 0.04 -0.30 -0.04 1.64 1.34 1xmsA1 LEU 215 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1xmsA1 LEU 215 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.59 1xmsA1 LYS 216 H -0.08 -0.04 -0.38 -0.55 8.42 7.37 1xmsA1 LYS 216 HA -0.10 0.05 0.25 -0.75 4.32 3.76 1xmsA1 LYS 216 HB2 -0.21 -0.08 0.05 -0.04 1.87 1.58 1xmsA1 LYS 216 HB3 -0.44 0.16 0.03 -0.04 1.79 1.50 1xmsA1 LYS 216 HG2 -0.65 0.11 -0.24 -0.04 1.46 0.64 1xmsA1 LYS 216 HG3 -0.24 -0.02 -0.02 -0.04 1.46 1.14 1xmsA1 LYS 216 HD2 -0.24 -0.06 -0.03 -0.04 1.69 1.32 1xmsA1 LYS 216 HD3 -0.52 0.00 -0.03 -0.04 1.68 1.09 1xmsA1 LYS 216 HE2 -0.42 0.06 -0.07 -0.04 2.99 2.53 1xmsA1 LYS 216 HE3 -0.17 -0.00 -0.04 -0.04 2.99 2.73 1xmsA1 PHE 217 H 0.02 0.10 -0.56 -0.55 8.34 7.34 1xmsA1 PHE 217 HA -0.05 0.21 0.73 -0.75 4.62 4.74 1xmsA1 PHE 217 HB2 -0.14 -0.01 0.09 -0.04 3.15 3.05 1xmsA1 PHE 217 HB3 -0.22 0.03 -0.01 -0.04 3.06 2.82 1xmsA1 PHE 217 HD2 -0.05 0.08 0.03 -0.04 7.28 7.30 1xmsA1 PHE 217 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.24 1xmsA1 PHE 217 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 1xmsA1 TYR 218 H 0.24 0.30 -0.04 -0.55 8.29 8.24 1xmsA1 TYR 218 HA 0.09 0.14 0.56 -0.75 4.56 4.60 1xmsA1 TYR 218 HB2 0.07 -0.02 0.08 -0.04 3.06 3.15 1xmsA1 TYR 218 HB3 0.08 -0.04 0.00 -0.04 2.98 2.98 1xmsA1 TYR 218 HD2 0.06 0.17 0.03 -0.04 7.15 7.37 1xmsA1 TYR 218 HE2 0.04 -0.02 -0.00 -0.04 6.85 6.83 1xmsA1 ALA 219 H 0.13 0.37 -0.27 -0.55 8.40 8.08 1xmsA1 ALA 219 HA 0.13 0.01 0.43 -0.75 4.34 4.15 1xmsA1 ALA 219 HB3 0.09 -0.02 -0.09 -0.04 1.41 1.36 1xmsA1 SER 220 H 0.07 0.57 0.37 -0.55 8.46 8.92 1xmsA1 SER 220 HA 0.04 0.20 0.69 -0.75 4.49 4.66 1xmsA1 SER 220 HB2 0.04 0.02 0.10 -0.04 3.95 4.06 1xmsA1 SER 220 HB3 0.02 -0.06 0.05 -0.04 3.93 3.90 1xmsA1 VAL 221 H 0.04 0.24 0.16 -0.55 8.24 8.13 1xmsA1 VAL 221 HA 0.00 0.41 0.78 -0.75 4.13 4.57 1xmsA1 VAL 221 HB 0.02 -0.09 0.09 -0.04 2.12 2.10 1xmsA1 VAL 221 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1xmsA1 VAL 221 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 1xmsA1 ARG 222 H 0.01 0.57 0.28 -0.55 8.46 8.75 1xmsA1 ARG 222 HA 0.06 0.20 1.02 -0.75 4.34 4.87 1xmsA1 ARG 222 HB2 0.07 -0.06 0.06 -0.04 1.90 1.93 1xmsA1 ARG 222 HB3 0.19 -0.05 -0.02 -0.04 1.80 1.88 1xmsA1 ARG 222 HG2 0.08 -0.03 -0.13 -0.04 1.67 1.55 1xmsA1 ARG 222 HG3 0.04 0.05 -0.43 -0.04 1.67 1.29 1xmsA1 ARG 222 HD2 -0.02 0.28 -0.03 -0.04 3.22 3.41 1xmsA1 ARG 222 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 1xmsA1 LEU 223 H -0.04 0.68 0.39 -0.55 8.37 8.85 1xmsA1 LEU 223 HA -0.09 0.29 1.17 -0.75 4.35 4.97 1xmsA1 LEU 223 HB2 -0.06 -0.09 0.17 -0.04 1.64 1.62 1xmsA1 LEU 223 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.46 1xmsA1 LEU 223 HG -0.01 0.03 -0.23 -0.04 1.64 1.39 1xmsA1 LEU 223 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1xmsA1 LEU 223 HD23 -0.00 0.04 -0.19 -0.04 0.89 0.70 1xmsA1 ASP 224 H -0.17 0.69 0.42 -0.55 8.40 8.80 1xmsA1 ASP 224 HA -0.86 0.22 0.95 -0.75 4.63 4.18 1xmsA1 ASP 224 HB2 -0.20 -0.01 0.07 -0.04 2.71 2.54 1xmsA1 ASP 224 HB3 -0.09 -0.03 0.28 -0.04 2.70 2.82 1xmsA1 ILE 225 H -0.18 0.65 0.41 -0.55 8.25 8.58 1xmsA1 ILE 225 HA -0.06 0.41 1.24 -0.75 4.18 5.02 1xmsA1 ILE 225 HB -0.02 -0.03 -0.22 -0.04 1.89 1.58 1xmsA1 ILE 225 HG12 -0.00 0.06 -0.33 -0.04 1.49 1.18 1xmsA1 ILE 225 HG13 -0.02 0.06 -0.12 -0.04 1.21 1.08 1xmsA1 ILE 225 HG23 -0.01 0.00 -0.24 -0.04 0.93 0.64 1xmsA1 ILE 225 HD13 0.11 -0.06 -0.34 -0.04 0.88 0.55 1xmsA1 ARG 226 H -0.06 0.52 0.35 -0.55 8.46 8.73 1xmsA1 ARG 226 HA -0.01 0.01 0.61 -0.75 4.34 4.20 1xmsA1 ARG 226 HB2 -0.00 0.04 0.10 -0.04 1.90 2.00 1xmsA1 ARG 226 HB3 0.00 0.07 -0.03 -0.04 1.80 1.80 1xmsA1 ARG 226 HG2 -0.03 0.06 -0.03 -0.04 1.67 1.63 1xmsA1 ARG 226 HG3 -0.02 0.01 -0.21 -0.04 1.67 1.41 1xmsA1 ARG 226 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.09 1xmsA1 ARG 226 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 1xmsA1 ARG 227 H -0.00 0.14 0.19 -0.55 8.46 8.24 1xmsA1 ARG 227 HA -0.03 0.19 0.79 -0.75 4.34 4.53 1xmsA1 ARG 227 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 1xmsA1 ARG 227 HB3 0.01 -0.01 0.20 -0.04 1.80 1.95 1xmsA1 ARG 227 HG2 0.01 -0.10 -0.04 -0.04 1.67 1.50 1xmsA1 ARG 227 HG3 0.02 0.01 0.16 -0.04 1.67 1.82 1xmsA1 ARG 227 HD2 0.03 0.10 0.05 -0.04 3.22 3.36 1xmsA1 ARG 227 HD3 0.02 -0.02 0.01 -0.04 3.22 3.20 1xmsA1 ILE 228 H -0.04 0.73 0.36 -0.55 8.25 8.74 1xmsA1 ILE 228 HA -0.02 0.22 0.97 -0.75 4.18 4.60 1xmsA1 ILE 228 HB -0.03 -0.01 0.13 -0.04 1.89 1.94 1xmsA1 ILE 228 HG12 -0.07 0.07 -0.32 -0.04 1.49 1.13 1xmsA1 ILE 228 HG13 -0.04 -0.05 -0.33 -0.04 1.21 0.75 1xmsA1 ILE 228 HG23 -0.04 0.03 -0.20 -0.04 0.93 0.68 1xmsA1 ILE 228 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 1xmsA1 GLY 229 H -0.01 0.22 0.12 -0.55 8.43 8.22 1xmsA1 GLY 229 HA2 -0.00 0.08 0.33 -0.51 4.01 3.90 1xmsA1 GLY 229 HA3 -0.01 0.14 0.55 -0.51 4.01 4.18 1xmsA1 ALA 230 H -0.01 0.24 0.20 -0.55 8.40 8.29 1xmsA1 ALA 230 HA 0.01 0.25 1.13 -0.75 4.34 4.97 1xmsA1 ALA 230 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1xmsA1 VAL 231 H -0.06 0.64 0.16 -0.55 8.24 8.43 1xmsA1 VAL 231 HA -0.03 0.19 0.76 -0.75 4.13 4.29 1xmsA1 VAL 231 HB -0.09 -0.17 0.03 -0.04 2.12 1.85 1xmsA1 VAL 231 HG13 -0.03 0.02 -0.22 -0.04 0.97 0.69 1xmsA1 VAL 231 HG23 -0.00 0.00 -0.44 -0.04 0.95 0.46 1xmsA1 LYS 232 H -0.04 0.25 0.07 -0.55 8.42 8.16 1xmsA1 LYS 232 HA -0.07 0.35 0.99 -0.75 4.32 4.84 1xmsA1 LYS 232 HB2 -0.03 0.02 -0.02 -0.04 1.87 1.81 1xmsA1 LYS 232 HB3 -0.03 -0.00 -0.46 -0.04 1.79 1.25 1xmsA1 LYS 232 HG2 -0.04 0.01 -0.50 -0.04 1.46 0.89 1xmsA1 LYS 232 HG3 -0.03 -0.06 -0.44 -0.04 1.46 0.89 1xmsA1 LYS 232 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.55 1xmsA1 LYS 232 HD3 -0.02 0.05 -0.17 -0.04 1.68 1.50 1xmsA1 LYS 232 HE2 -0.01 -0.04 -0.11 -0.04 2.99 2.78 1xmsA1 LYS 232 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 1xmsA1 GLU 233 H -0.05 0.52 0.07 -0.55 8.60 8.59 1xmsA1 GLU 233 HA -0.03 0.14 0.71 -0.75 4.29 4.35 1xmsA1 GLU 233 HB2 -0.03 0.01 0.21 -0.04 2.09 2.24 1xmsA1 GLU 233 HB3 -0.02 0.03 0.14 -0.04 1.99 2.10 1xmsA1 GLU 233 HG2 -0.05 -0.04 -0.09 -0.04 2.34 2.11 1xmsA1 GLU 233 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.31 1xmsA1 GLY 234 H -0.02 0.39 -0.40 -0.55 8.43 7.85 1xmsA1 GLY 234 HA2 -0.02 0.06 0.31 -0.51 4.01 3.86 1xmsA1 GLY 234 HA3 -0.02 0.16 0.85 -0.51 4.01 4.50 1xmsA1 GLU 235 H -0.02 0.11 0.01 -0.55 8.60 8.15 1xmsA1 GLU 235 HA -0.02 0.19 0.68 -0.75 4.29 4.39 1xmsA1 GLU 235 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.00 1xmsA1 GLU 235 HB3 -0.01 0.01 0.08 -0.04 1.99 2.04 1xmsA1 GLU 235 HG2 -0.01 -0.00 -0.36 -0.04 2.34 1.93 1xmsA1 GLU 235 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.24 1xmsA1 ASN 236 H -0.03 0.02 -0.07 -0.55 8.53 7.91 1xmsA1 ASN 236 HA -0.02 0.19 0.80 -0.75 4.76 4.97 1xmsA1 ASN 236 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.90 1xmsA1 ASN 236 HB3 -0.03 0.11 -0.05 -0.04 2.79 2.78 1xmsA1 ASN 236 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.02 1xmsA1 ASN 236 HD22 -0.01 0.04 0.05 -0.04 7.74 7.77 1xmsA1 VAL 237 H -0.04 0.19 0.14 -0.55 8.24 7.98 1xmsA1 VAL 237 HA -0.11 0.14 0.56 -0.75 4.13 3.97 1xmsA1 VAL 237 HB -0.02 0.00 0.19 -0.04 2.12 2.25 1xmsA1 VAL 237 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.75 1xmsA1 VAL 237 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1xmsA1 VAL 238 H -0.23 0.71 0.48 -0.55 8.24 8.65 1xmsA1 VAL 238 HA -0.46 0.24 1.03 -0.75 4.13 4.19 1xmsA1 VAL 238 HB -0.13 -0.01 0.10 -0.04 2.12 2.03 1xmsA1 VAL 238 HG13 -0.09 0.05 -0.14 -0.04 0.97 0.75 1xmsA1 VAL 238 HG23 -0.11 0.02 -0.17 -0.04 0.95 0.65 1xmsA1 GLY 239 H -0.38 0.25 0.34 -0.55 8.43 8.09 1xmsA1 GLY 239 HA2 -0.16 0.15 0.72 -0.51 4.01 4.21 1xmsA1 GLY 239 HA3 -0.07 -0.00 0.36 -0.51 4.01 3.79 1xmsA1 SER 240 H 0.14 0.47 0.30 -0.55 8.46 8.83 1xmsA1 SER 240 HA 0.06 0.23 1.14 -0.75 4.49 5.17 1xmsA1 SER 240 HB2 0.11 -0.07 0.04 -0.04 3.95 3.99 1xmsA1 SER 240 HB3 0.06 0.11 0.07 -0.04 3.93 4.14 1xmsA1 GLU 241 H 0.00 0.51 -0.03 -0.55 8.60 8.54 1xmsA1 GLU 241 HA -0.03 0.05 0.53 -0.75 4.29 4.09 1xmsA1 GLU 241 HB2 -0.02 -0.01 -0.22 -0.04 2.09 1.80 1xmsA1 GLU 241 HB3 -0.03 -0.07 -0.14 -0.04 1.99 1.71 1xmsA1 GLU 241 HG2 -0.03 0.05 -0.14 -0.04 2.34 2.18 1xmsA1 GLU 241 HG3 -0.06 0.06 -0.20 -0.04 2.34 2.10 1xmsA1 THR 242 H -0.19 0.63 0.38 -0.55 8.28 8.56 1xmsA1 THR 242 HA -0.16 0.26 1.22 -0.75 4.39 4.96 1xmsA1 THR 242 HB -0.83 -0.03 -0.02 -0.04 4.32 3.40 1xmsA1 THR 242 HG23 -0.19 0.01 -0.14 -0.04 1.22 0.86 1xmsA1 ARG 243 H -0.17 0.58 0.36 -0.55 8.46 8.68 1xmsA1 ARG 243 HA -0.24 0.31 1.14 -0.75 4.34 4.79 1xmsA1 ARG 243 HB2 -0.10 -0.04 -0.09 -0.04 1.90 1.63 1xmsA1 ARG 243 HB3 -0.08 -0.03 0.08 -0.04 1.80 1.74 1xmsA1 ARG 243 HG2 -0.05 0.04 -0.30 -0.04 1.67 1.31 1xmsA1 ARG 243 HG3 -0.06 0.04 -0.00 -0.04 1.67 1.61 1xmsA1 ARG 243 HD2 -0.03 -0.03 -0.11 -0.04 3.22 3.01 1xmsA1 ARG 243 HD3 -0.02 0.02 -0.11 -0.04 3.22 3.07 1xmsA1 VAL 244 H -0.08 0.63 0.34 -0.55 8.24 8.59 1xmsA1 VAL 244 HA -0.04 0.39 1.19 -0.75 4.13 4.91 1xmsA1 VAL 244 HB 0.12 -0.08 0.01 -0.04 2.12 2.13 1xmsA1 VAL 244 HG13 0.02 0.00 -0.27 -0.04 0.97 0.69 1xmsA1 VAL 244 HG23 0.11 -0.03 -0.24 -0.04 0.95 0.76 1xmsA1 LYS 245 H -0.04 0.63 0.40 -0.55 8.42 8.85 1xmsA1 LYS 245 HA 0.03 0.28 1.00 -0.75 4.32 4.88 1xmsA1 LYS 245 HB2 0.01 -0.09 0.17 -0.04 1.87 1.92 1xmsA1 LYS 245 HB3 0.06 0.08 -0.05 -0.04 1.79 1.84 1xmsA1 LYS 245 HG2 0.02 0.08 -0.09 -0.04 1.46 1.43 1xmsA1 LYS 245 HG3 -0.00 -0.07 -0.30 -0.04 1.46 1.04 1xmsA1 LYS 245 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 1xmsA1 LYS 245 HD3 0.03 0.03 -0.05 -0.04 1.68 1.65 1xmsA1 LYS 245 HE2 -0.00 -0.03 -0.10 -0.04 2.99 2.81 1xmsA1 LYS 245 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1xmsA1 VAL 246 H 0.04 0.69 0.12 -0.55 8.24 8.54 1xmsA1 VAL 246 HA -0.01 0.14 0.80 -0.75 4.13 4.31 1xmsA1 VAL 246 HB -0.02 -0.06 0.22 -0.04 2.12 2.22 1xmsA1 VAL 246 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.83 1xmsA1 VAL 246 HG23 0.01 0.04 -0.23 -0.04 0.95 0.73 1xmsA1 VAL 247 H 0.02 0.29 0.13 -0.55 8.24 8.13 1xmsA1 VAL 247 HA 0.23 0.05 0.41 -0.75 4.13 4.07 1xmsA1 VAL 247 HB 0.18 0.00 0.07 -0.04 2.12 2.33 1xmsA1 VAL 247 HG13 0.12 0.00 -0.02 -0.04 0.97 1.03 1xmsA1 VAL 247 HG23 0.14 0.03 -0.14 -0.04 0.95 0.94 1xmsA1 LYS 248 H -0.02 0.30 -0.07 -0.55 8.42 8.08 1xmsA1 LYS 248 HA -0.13 0.19 0.79 -0.75 4.32 4.42 1xmsA1 LYS 248 HB2 0.00 0.00 -0.15 -0.04 1.87 1.69 1xmsA1 LYS 248 HB3 0.00 -0.19 -0.02 -0.04 1.79 1.55 1xmsA1 LYS 248 HG2 -0.02 0.06 -0.35 -0.04 1.46 1.10 1xmsA1 LYS 248 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.40 1xmsA1 LYS 248 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.53 1xmsA1 LYS 248 HD3 0.01 -0.06 -0.27 -0.04 1.68 1.31 1xmsA1 LYS 248 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1xmsA1 LYS 248 HE3 0.01 -0.11 -0.01 -0.04 2.99 2.84 1xmsA1 ASN 249 H -0.15 0.24 0.06 -0.55 8.53 8.14 1xmsA1 ASN 249 HA -0.04 0.17 0.95 -0.75 4.76 5.08 1xmsA1 ASN 249 HB2 -0.10 -0.11 -0.20 -0.04 2.88 2.43 1xmsA1 ASN 249 HB3 -0.12 0.20 0.04 -0.04 2.79 2.87 1xmsA1 ASN 249 HD21 -0.02 0.30 0.02 -0.04 7.03 7.29 1xmsA1 ASN 249 HD22 -0.04 0.04 -0.09 -0.04 7.74 7.61 1xmsA1 LYS 250 H -0.01 0.76 0.30 -0.55 8.42 8.91 1xmsA1 LYS 250 HA -0.02 0.22 0.73 -0.75 4.32 4.50 1xmsA1 LYS 250 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1xmsA1 LYS 250 HB3 0.01 0.04 0.17 -0.04 1.79 1.98 1xmsA1 LYS 250 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1xmsA1 LYS 250 HG3 0.02 0.06 0.07 -0.04 1.46 1.56 1xmsA1 LYS 250 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.64 1xmsA1 LYS 250 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 1xmsA1 LYS 250 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 1xmsA1 LYS 250 HE3 0.01 0.05 -0.05 -0.04 2.99 2.97 1xmsA1 ILE 251 H -0.02 0.03 -0.17 -0.55 8.25 7.54 1xmsA1 ILE 251 HA 0.00 0.21 0.92 -0.75 4.18 4.56 1xmsA1 ILE 251 HB 0.00 0.01 0.05 -0.04 1.89 1.92 1xmsA1 ILE 251 HG12 -0.01 -0.09 0.04 -0.04 1.49 1.40 1xmsA1 ILE 251 HG13 -0.01 0.12 -0.23 -0.04 1.21 1.05 1xmsA1 ILE 251 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1xmsA1 ILE 251 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.81 1xmsA1 ALA 252 H -0.02 0.23 -0.03 -0.55 8.40 8.03 1xmsA1 ALA 252 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1xmsA1 ALA 252 HB3 -0.01 0.08 -0.01 -0.04 1.41 1.43 1xmsA1 ALA 253 H -0.01 0.19 0.09 -0.55 8.40 8.13 1xmsA1 ALA 253 HA -0.05 -0.01 0.33 -0.75 4.34 3.86 1xmsA1 ALA 253 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1xmsA1 PRO 254 HA -0.20 0.13 0.62 -0.51 4.44 4.47 1xmsA1 PRO 254 HB2 -1.09 0.04 0.04 -0.04 2.28 1.22 1xmsA1 PRO 254 HB3 -0.38 -0.11 0.13 -0.04 2.02 1.61 1xmsA1 PRO 254 HG2 -0.94 -0.03 -0.01 -0.04 2.03 1.01 1xmsA1 PRO 254 HG3 -0.48 0.01 0.07 -0.04 2.03 1.60 1xmsA1 PRO 254 HD2 -0.12 -0.03 0.18 -0.04 3.68 3.67 1xmsA1 PRO 254 HD3 -0.16 0.35 0.20 -0.04 3.65 4.00 1xmsA1 PHE 255 H -0.23 0.71 0.27 -0.55 8.34 8.53 1xmsA1 PHE 255 HA 0.01 -0.04 0.27 -0.75 4.62 4.11 1xmsA1 PHE 255 HB2 0.01 0.22 0.10 -0.04 3.15 3.45 1xmsA1 PHE 255 HB3 0.01 -0.11 0.15 -0.04 3.06 3.07 1xmsA1 PHE 255 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.21 1xmsA1 PHE 255 HE2 0.01 0.01 0.04 -0.04 7.38 7.41 1xmsA1 PHE 255 HZ 0.01 -0.02 0.03 -0.04 7.32 7.29 1xmsA1 LYS 256 H 0.04 0.20 -0.23 -0.55 8.42 7.87 1xmsA1 LYS 256 HA 0.07 0.08 0.61 -0.75 4.32 4.33 1xmsA1 LYS 256 HB2 0.03 0.17 0.13 -0.04 1.87 2.16 1xmsA1 LYS 256 HB3 0.04 -0.07 0.15 -0.04 1.79 1.86 1xmsA1 LYS 256 HG2 0.05 -0.09 0.02 -0.04 1.46 1.40 1xmsA1 LYS 256 HG3 0.04 0.15 -0.06 -0.04 1.46 1.54 1xmsA1 LYS 256 HD2 0.02 0.23 0.07 -0.04 1.69 1.97 1xmsA1 LYS 256 HD3 0.03 -0.12 0.03 -0.04 1.68 1.57 1xmsA1 LYS 256 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1xmsA1 LYS 256 HE3 0.03 -0.11 0.02 -0.04 2.99 2.89 1xmsA1 GLN 257 H 0.04 0.19 0.22 -0.55 8.47 8.38 1xmsA1 GLN 257 HA 0.04 0.25 1.12 -0.75 4.36 5.01 1xmsA1 GLN 257 HB2 0.02 -0.04 0.02 -0.04 2.15 2.12 1xmsA1 GLN 257 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 1xmsA1 GLN 257 HG2 0.03 -0.03 -0.06 -0.04 2.40 2.30 1xmsA1 GLN 257 HG3 0.05 0.10 -0.43 -0.04 2.39 2.07 1xmsA1 GLN 257 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1xmsA1 GLN 257 HE22 0.03 0.15 -0.05 -0.04 7.69 7.79 1xmsA1 ALA 258 H 0.03 0.64 0.36 -0.55 8.40 8.88 1xmsA1 ALA 258 HA 0.07 0.16 0.76 -0.75 4.34 4.58 1xmsA1 ALA 258 HB3 0.19 -0.02 -0.26 -0.04 1.41 1.28 1xmsA1 GLU 259 H 0.08 0.25 0.15 -0.55 8.60 8.53 1xmsA1 GLU 259 HA -0.22 0.40 1.07 -0.75 4.29 4.79 1xmsA1 GLU 259 HB2 -0.03 0.00 -0.11 -0.04 2.09 1.92 1xmsA1 GLU 259 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1xmsA1 GLU 259 HG2 -0.07 -0.07 -0.04 -0.04 2.34 2.12 1xmsA1 GLU 259 HG3 -0.11 0.11 0.05 -0.04 2.34 2.36 1xmsA1 PHE 260 H -0.52 0.70 0.35 -0.55 8.34 8.32 1xmsA1 PHE 260 HA -0.01 0.08 0.52 -0.75 4.62 4.46 1xmsA1 PHE 260 HB2 0.01 -0.03 0.07 -0.04 3.15 3.16 1xmsA1 PHE 260 HB3 -0.01 0.06 -0.09 -0.04 3.06 2.98 1xmsA1 PHE 260 HD2 0.02 0.02 -0.52 -0.04 7.28 6.76 1xmsA1 PHE 260 HE2 0.02 0.01 -0.26 -0.04 7.38 7.11 1xmsA1 PHE 260 HZ 0.01 0.04 -0.23 -0.04 7.32 7.10 1xmsA1 GLN 261 H 0.21 0.13 0.19 -0.55 8.47 8.46 1xmsA1 GLN 261 HA 0.07 0.38 1.11 -0.75 4.36 5.17 1xmsA1 GLN 261 HB2 0.09 -0.06 -0.00 -0.04 2.15 2.13 1xmsA1 GLN 261 HB3 0.06 0.02 -0.06 -0.04 2.02 2.00 1xmsA1 GLN 261 HG2 0.02 0.05 -0.17 -0.04 2.40 2.27 1xmsA1 GLN 261 HG3 0.06 -0.05 -0.04 -0.04 2.39 2.32 1xmsA1 GLN 261 HE21 0.00 0.01 -0.09 -0.04 6.97 6.85 1xmsA1 GLN 261 HE22 0.00 0.04 -0.12 -0.04 7.69 7.57 1xmsA1 ILE 262 H 0.14 0.54 0.24 -0.55 8.25 8.61 1xmsA1 ILE 262 HA 0.19 0.20 0.67 -0.75 4.18 4.50 1xmsA1 ILE 262 HB 0.17 -0.01 0.11 -0.04 1.89 2.12 1xmsA1 ILE 262 HG12 0.29 0.00 -0.22 -0.04 1.49 1.52 1xmsA1 ILE 262 HG13 0.34 0.01 -0.38 -0.04 1.21 1.15 1xmsA1 ILE 262 HG23 0.19 -0.03 -0.24 -0.04 0.93 0.81 1xmsA1 ILE 262 HD13 0.23 0.01 -0.12 -0.04 0.88 0.96 1xmsA1 LEU 263 H 0.15 0.65 0.10 -0.55 8.37 8.72 1xmsA1 LEU 263 HA 0.12 0.08 0.80 -0.75 4.35 4.59 1xmsA1 LEU 263 HB2 0.11 0.05 0.02 -0.04 1.64 1.78 1xmsA1 LEU 263 HB3 0.08 0.13 -0.01 -0.04 1.64 1.80 1xmsA1 LEU 263 HG 0.08 -0.07 -0.11 -0.04 1.64 1.50 1xmsA1 LEU 263 HD13 0.05 0.02 -0.07 -0.04 0.93 0.88 1xmsA1 LEU 263 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 1xmsA1 TYR 264 H 0.25 0.76 0.45 -0.55 8.29 9.20 1xmsA1 TYR 264 HA 0.02 -0.09 0.42 -0.75 4.56 4.15 1xmsA1 TYR 264 HB2 0.02 0.07 0.23 -0.04 3.06 3.34 1xmsA1 TYR 264 HB3 -0.01 -0.02 0.04 -0.04 2.98 2.95 1xmsA1 TYR 264 HD2 0.01 -0.06 0.01 -0.04 7.15 7.07 1xmsA1 TYR 264 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.65 1xmsA1 GLY 265 H 0.08 0.06 0.20 -0.55 8.43 8.22 1xmsA1 GLY 265 HA2 0.29 -0.04 0.35 -0.51 4.01 4.09 1xmsA1 GLY 265 HA3 0.15 0.12 0.43 -0.51 4.01 4.20 1xmsA1 GLU 266 H 0.25 0.36 -0.32 -0.55 8.60 8.34 1xmsA1 GLU 266 HA 0.08 0.27 0.93 -0.75 4.29 4.81 1xmsA1 GLU 266 HB2 0.11 -0.06 -0.12 -0.04 2.09 1.98 1xmsA1 GLU 266 HB3 0.07 -0.01 -0.05 -0.04 1.99 1.96 1xmsA1 GLU 266 HG2 0.07 0.10 -0.17 -0.04 2.34 2.29 1xmsA1 GLU 266 HG3 0.10 0.11 -0.39 -0.04 2.34 2.13 1xmsA1 GLY 267 H 0.24 0.29 0.16 -0.55 8.43 8.58 1xmsA1 GLY 267 HA2 0.18 -0.08 0.27 -0.51 4.01 3.87 1xmsA1 GLY 267 HA3 0.01 0.25 0.67 -0.51 4.01 4.43 1xmsA1 ILE 268 H 0.01 0.17 0.12 -0.55 8.25 8.01 1xmsA1 ILE 268 HA 0.11 0.16 0.56 -0.75 4.18 4.26 1xmsA1 ILE 268 HB -0.10 0.12 0.09 -0.04 1.89 1.96 1xmsA1 ILE 268 HG12 -0.11 -0.01 -0.12 -0.04 1.49 1.21 1xmsA1 ILE 268 HG13 -0.01 -0.09 -0.01 -0.04 1.21 1.05 1xmsA1 ILE 268 HG23 -0.28 -0.05 -0.26 -0.04 0.93 0.31 1xmsA1 ILE 268 HD13 -0.29 0.00 -0.17 -0.04 0.88 0.38 1xmsA1 ASN 269 H 0.12 0.65 0.30 -0.55 8.53 9.06 1xmsA1 ASN 269 HA 0.09 0.16 0.52 -0.75 4.76 4.78 1xmsA1 ASN 269 HB2 0.09 0.06 0.07 -0.04 2.88 3.06 1xmsA1 ASN 269 HB3 0.09 -0.11 0.28 -0.04 2.79 3.00 1xmsA1 ASN 269 HD21 0.04 0.04 -0.01 -0.04 7.03 7.05 1xmsA1 ASN 269 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1xmsA1 PHE 270 H 0.10 0.67 0.18 -0.55 8.34 8.73 1xmsA1 PHE 270 HA -0.15 -0.06 0.42 -0.75 4.62 4.08 1xmsA1 PHE 270 HB2 -0.23 0.24 0.16 -0.04 3.15 3.28 1xmsA1 PHE 270 HB3 -0.40 0.04 0.17 -0.04 3.06 2.82 1xmsA1 PHE 270 HD2 -0.83 -0.05 -0.10 -0.04 7.28 6.26 1xmsA1 PHE 270 HE2 -0.23 0.02 -0.11 -0.04 7.38 7.02 1xmsA1 PHE 270 HZ -0.12 0.07 -0.08 -0.04 7.32 7.15 1xmsA1 TYR 271 H -0.00 0.20 -0.08 -0.55 8.29 7.86 1xmsA1 TYR 271 HA -0.22 0.12 0.43 -0.75 4.56 4.13 1xmsA1 TYR 271 HB2 0.03 -0.02 0.04 -0.04 3.06 3.06 1xmsA1 TYR 271 HB3 -0.00 0.09 0.04 -0.04 2.98 3.06 1xmsA1 TYR 271 HD2 0.07 -0.03 -0.03 -0.04 7.15 7.12 1xmsA1 TYR 271 HE2 0.10 0.05 -0.06 -0.04 6.85 6.90 1xmsA1 GLY 272 H 0.03 0.15 -0.32 -0.55 8.43 7.74 1xmsA1 GLY 272 HA2 -0.03 0.09 0.45 -0.51 4.01 4.01 1xmsA1 GLY 272 HA3 -0.00 0.05 0.28 -0.51 4.01 3.82 1xmsA1 GLU 273 H -0.14 0.35 -0.22 -0.55 8.60 8.05 1xmsA1 GLU 273 HA -0.05 0.08 0.52 -0.75 4.29 4.08 1xmsA1 GLU 273 HB2 -0.32 0.22 0.19 -0.04 2.09 2.14 1xmsA1 GLU 273 HB3 -0.11 -0.05 0.07 -0.04 1.99 1.86 1xmsA1 GLU 273 HG2 0.07 0.12 0.15 -0.04 2.34 2.64 1xmsA1 GLU 273 HG3 -0.01 0.17 0.13 -0.04 2.34 2.58 1xmsA1 LEU 274 H -0.35 0.35 -0.18 -0.55 8.37 7.64 1xmsA1 LEU 274 HA -0.21 0.05 0.38 -0.75 4.35 3.82 1xmsA1 LEU 274 HB2 -0.65 0.02 0.08 -0.04 1.64 1.05 1xmsA1 LEU 274 HB3 -0.13 0.12 0.11 -0.04 1.64 1.70 1xmsA1 LEU 274 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 1xmsA1 LEU 274 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.67 1xmsA1 LEU 274 HD23 0.10 0.03 -0.03 -0.04 0.89 0.95 1xmsA1 VAL 275 H -0.09 0.39 -0.29 -0.55 8.24 7.70 1xmsA1 VAL 275 HA -0.06 0.06 0.34 -0.75 4.13 3.71 1xmsA1 VAL 275 HB -0.12 0.11 0.14 -0.04 2.12 2.21 1xmsA1 VAL 275 HG13 -0.40 -0.02 -0.22 -0.04 0.97 0.30 1xmsA1 VAL 275 HG23 -0.11 0.05 -0.14 -0.04 0.95 0.70 1xmsA1 ASP 276 H -0.05 0.36 -0.14 -0.55 8.40 8.02 1xmsA1 ASP 276 HA 0.04 0.03 0.44 -0.75 4.63 4.39 1xmsA1 ASP 276 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 1xmsA1 ASP 276 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 1xmsA1 LEU 277 H -0.04 0.64 -0.07 -0.55 8.37 8.35 1xmsA1 LEU 277 HA 0.00 0.05 0.45 -0.75 4.35 4.10 1xmsA1 LEU 277 HB2 -0.06 0.06 0.08 -0.04 1.64 1.68 1xmsA1 LEU 277 HB3 -0.02 0.04 -0.05 -0.04 1.64 1.57 1xmsA1 LEU 277 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 1xmsA1 LEU 277 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1xmsA1 LEU 277 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1xmsA1 GLY 278 H -0.02 0.48 -0.36 -0.55 8.43 7.99 1xmsA1 GLY 278 HA2 0.02 0.07 0.38 -0.51 4.01 3.97 1xmsA1 GLY 278 HA3 0.00 0.08 0.25 -0.51 4.01 3.84 1xmsA1 VAL 279 H 0.05 0.47 -0.13 -0.55 8.24 8.08 1xmsA1 VAL 279 HA 0.09 0.37 0.56 -0.75 4.13 4.39 1xmsA1 VAL 279 HB 0.09 0.05 0.21 -0.04 2.12 2.43 1xmsA1 VAL 279 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1xmsA1 VAL 279 HG23 0.25 0.06 -0.06 -0.04 0.95 1.16 1xmsA1 LYS 280 H 0.04 0.64 0.03 -0.55 8.42 8.58 1xmsA1 LYS 280 HA 0.03 -0.03 0.37 -0.75 4.32 3.94 1xmsA1 LYS 280 HB2 0.03 -0.03 0.14 -0.04 1.87 1.96 1xmsA1 LYS 280 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 1xmsA1 LYS 280 HG2 0.02 0.07 -0.18 -0.04 1.46 1.32 1xmsA1 LYS 280 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1xmsA1 LYS 280 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.60 1xmsA1 LYS 280 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1xmsA1 LYS 280 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 1xmsA1 LYS 280 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1xmsA1 GLU 281 H 0.03 0.43 -0.44 -0.55 8.60 8.07 1xmsA1 GLU 281 HA 0.03 0.08 0.52 -0.75 4.29 4.17 1xmsA1 GLU 281 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 1xmsA1 GLU 281 HB3 0.03 -0.03 0.12 -0.04 1.99 2.07 1xmsA1 GLU 281 HG2 0.02 0.13 0.07 -0.04 2.34 2.52 1xmsA1 GLU 281 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 1xmsA1 LYS 282 H 0.04 0.79 -0.50 -0.55 8.42 8.20 1xmsA1 LYS 282 HA 0.05 0.03 0.34 -0.75 4.32 3.98 1xmsA1 LYS 282 HB2 0.03 0.18 -0.17 -0.04 1.87 1.87 1xmsA1 LYS 282 HB3 0.03 -0.11 0.23 -0.04 1.79 1.89 1xmsA1 LYS 282 HG2 0.02 -0.08 -0.00 -0.04 1.46 1.35 1xmsA1 LYS 282 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 1xmsA1 LYS 282 HD2 0.03 0.24 -0.11 -0.04 1.69 1.80 1xmsA1 LYS 282 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.53 1xmsA1 LYS 282 HE2 0.02 0.03 0.07 -0.04 2.99 3.06 1xmsA1 LYS 282 HE3 0.02 -0.11 0.02 -0.04 2.99 2.88 1xmsA1 LEU 283 H 0.07 0.72 0.01 -0.55 8.37 8.63 1xmsA1 LEU 283 HA 0.13 0.14 0.78 -0.75 4.35 4.64 1xmsA1 LEU 283 HB2 0.08 -0.03 0.05 -0.04 1.64 1.70 1xmsA1 LEU 283 HB3 0.18 -0.10 0.04 -0.04 1.64 1.72 1xmsA1 LEU 283 HG 0.06 0.15 -0.20 -0.04 1.64 1.61 1xmsA1 LEU 283 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 1xmsA1 LEU 283 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 1xmsA1 ILE 284 H 0.10 0.31 -0.17 -0.55 8.25 7.94 1xmsA1 ILE 284 HA 0.22 0.18 0.91 -0.75 4.18 4.73 1xmsA1 ILE 284 HB 0.10 -0.06 -0.17 -0.04 1.89 1.72 1xmsA1 ILE 284 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1xmsA1 ILE 284 HG13 0.03 -0.06 -0.41 -0.04 1.21 0.73 1xmsA1 ILE 284 HG23 0.17 0.01 -0.23 -0.04 0.93 0.84 1xmsA1 ILE 284 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 1xmsA1 GLU 285 H 0.10 0.51 0.23 -0.55 8.60 8.89 1xmsA1 GLU 285 HA 0.04 0.17 0.72 -0.75 4.29 4.47 1xmsA1 GLU 285 HB2 0.02 -0.06 0.02 -0.04 2.09 2.04 1xmsA1 GLU 285 HB3 0.01 0.01 -0.08 -0.04 1.99 1.89 1xmsA1 GLU 285 HG2 0.02 0.09 -0.12 -0.04 2.34 2.29 1xmsA1 GLU 285 HG3 0.04 -0.00 -0.14 -0.04 2.34 2.19 1xmsA1 LYS 286 H -0.01 0.26 0.14 -0.55 8.42 8.25 1xmsA1 LYS 286 HA -0.26 0.24 0.92 -0.75 4.32 4.48 1xmsA1 LYS 286 HB2 -0.12 0.02 -0.14 -0.04 1.87 1.58 1xmsA1 LYS 286 HB3 -0.08 0.02 0.10 -0.04 1.79 1.79 1xmsA1 LYS 286 HG2 -0.27 -0.08 -0.38 -0.04 1.46 0.69 1xmsA1 LYS 286 HG3 -1.02 -0.02 -0.29 -0.04 1.46 0.08 1xmsA1 LYS 286 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 1xmsA1 LYS 286 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 1xmsA1 LYS 286 HE2 -0.12 0.15 -0.02 -0.04 2.99 2.96 1xmsA1 LYS 286 HE3 -0.13 -0.08 -0.08 -0.04 2.99 2.65 1xmsA1 ALA 287 H -0.10 0.71 0.05 -0.55 8.40 8.51 1xmsA1 ALA 287 HA -0.04 0.19 0.89 -0.75 4.34 4.64 1xmsA1 ALA 287 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1xmsA1 GLY 288 H -0.06 0.27 -0.09 -0.55 8.43 8.00 1xmsA1 GLY 288 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 1xmsA1 GLY 288 HA3 -0.00 0.08 0.65 -0.51 4.01 4.23 1xmsA1 ALA 289 H -0.02 0.19 0.26 -0.55 8.40 8.28 1xmsA1 ALA 289 HA -0.13 0.19 0.86 -0.75 4.34 4.51 1xmsA1 ALA 289 HB3 -0.17 0.01 0.04 -0.04 1.41 1.25 1xmsA1 TRP 290 H 0.09 0.24 0.07 -0.55 7.97 7.83 1xmsA1 TRP 290 HA 0.01 0.16 0.91 -0.75 4.62 4.95 1xmsA1 TRP 290 HB2 -0.07 0.09 0.18 -0.04 3.23 3.39 1xmsA1 TRP 290 HB3 -0.05 0.06 -0.08 -0.04 3.23 3.12 1xmsA1 TRP 290 HD1 -0.03 0.02 0.06 -0.04 7.22 7.23 1xmsA1 TRP 290 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.18 1xmsA1 TRP 290 HE3 0.00 0.11 -0.22 -0.04 7.59 7.44 1xmsA1 TRP 290 HZ2 0.00 0.04 -0.01 -0.04 7.44 7.42 1xmsA1 TRP 290 HZ3 -0.01 -0.02 -0.15 -0.04 7.13 6.91 1xmsA1 TRP 290 HH2 0.01 0.05 -0.03 -0.04 7.19 7.17 1xmsA1 TYR 291 H 0.44 0.67 0.37 -0.55 8.29 9.22 1xmsA1 TYR 291 HA 0.08 0.36 0.99 -0.75 4.56 5.23 1xmsA1 TYR 291 HB2 0.04 -0.05 0.02 -0.04 3.06 3.03 1xmsA1 TYR 291 HB3 0.03 0.06 -0.06 -0.04 2.98 2.97 1xmsA1 TYR 291 HD2 0.00 0.11 -0.17 -0.04 7.15 7.06 1xmsA1 TYR 291 HE2 -0.02 -0.08 -0.19 -0.04 6.85 6.52 1xmsA1 SER 292 H 0.13 0.69 0.27 -0.55 8.46 8.99 1xmsA1 SER 292 HA -0.03 0.11 0.71 -0.75 4.49 4.52 1xmsA1 SER 292 HB2 -0.05 0.02 -0.70 -0.04 3.95 3.18 1xmsA1 SER 292 HB3 -0.01 -0.03 -0.46 -0.04 3.93 3.39 1xmsA1 TYR 293 H -0.04 0.71 0.14 -0.55 8.29 8.55 1xmsA1 TYR 293 HA -0.02 0.17 0.97 -0.75 4.56 4.93 1xmsA1 TYR 293 HB2 -0.06 -0.03 -0.10 -0.04 3.06 2.84 1xmsA1 TYR 293 HB3 -0.17 0.03 0.07 -0.04 2.98 2.87 1xmsA1 TYR 293 HD2 0.07 0.14 0.07 -0.04 7.15 7.39 1xmsA1 TYR 293 HE2 0.09 0.02 0.01 -0.04 6.85 6.93 1xmsA1 LYS 294 H -0.27 0.28 0.13 -0.55 8.42 8.01 1xmsA1 LYS 294 HA -0.23 0.07 0.33 -0.75 4.32 3.74 1xmsA1 LYS 294 HB2 -0.34 0.13 -0.08 -0.04 1.87 1.54 1xmsA1 LYS 294 HB3 -0.22 0.01 0.23 -0.04 1.79 1.76 1xmsA1 LYS 294 HG2 -0.52 0.05 0.07 -0.04 1.46 1.02 1xmsA1 LYS 294 HG3 -1.80 -0.03 -0.10 -0.04 1.46 -0.51 1xmsA1 LYS 294 HD2 -0.24 -0.01 -0.02 -0.04 1.69 1.38 1xmsA1 LYS 294 HD3 -0.19 -0.00 0.03 -0.04 1.68 1.48 1xmsA1 LYS 294 HE2 -0.17 0.03 0.02 -0.04 2.99 2.82 1xmsA1 LYS 294 HE3 -0.16 0.01 -0.00 -0.04 2.99 2.79 1xmsA1 GLY 295 H -0.08 0.03 -0.47 -0.55 8.43 7.37 1xmsA1 GLY 295 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 1xmsA1 GLY 295 HA3 -0.07 0.20 0.60 -0.51 4.01 4.23 1xmsA1 GLU 296 H -0.09 0.48 -0.39 -0.55 8.60 8.05 1xmsA1 GLU 296 HA -0.10 0.13 0.93 -0.75 4.29 4.50 1xmsA1 GLU 296 HB2 -0.08 0.07 0.08 -0.04 2.09 2.12 1xmsA1 GLU 296 HB3 -0.09 0.07 -0.02 -0.04 1.99 1.90 1xmsA1 GLU 296 HG2 -0.05 0.04 -0.10 -0.04 2.34 2.18 1xmsA1 GLU 296 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.26 1xmsA1 LYS 297 H -0.15 0.13 0.15 -0.55 8.42 7.99 1xmsA1 LYS 297 HA -0.05 0.13 0.54 -0.75 4.32 4.19 1xmsA1 LYS 297 HB2 -0.22 0.00 0.08 -0.04 1.87 1.69 1xmsA1 LYS 297 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 1xmsA1 LYS 297 HG2 -0.30 0.00 -0.06 -0.04 1.46 1.07 1xmsA1 LYS 297 HG3 -0.23 0.02 0.07 -0.04 1.46 1.29 1xmsA1 LYS 297 HD2 -0.48 0.03 0.01 -0.04 1.69 1.22 1xmsA1 LYS 297 HD3 -0.46 0.01 0.03 -0.04 1.68 1.21 1xmsA1 LYS 297 HE2 -1.32 0.01 -0.02 -0.04 2.99 1.63 1xmsA1 LYS 297 HE3 -2.25 -0.05 -0.04 -0.04 2.99 0.61 1xmsA1 ILE 298 H -0.02 0.65 0.36 -0.55 8.25 8.69 1xmsA1 ILE 298 HA -0.80 0.23 0.90 -0.75 4.18 3.76 1xmsA1 ILE 298 HB -0.74 -0.02 0.10 -0.04 1.89 1.19 1xmsA1 ILE 298 HG12 -0.07 0.01 -0.38 -0.04 1.49 1.00 1xmsA1 ILE 298 HG13 -0.02 -0.04 -0.26 -0.04 1.21 0.85 1xmsA1 ILE 298 HG23 -1.32 0.03 -0.10 -0.04 0.93 -0.50 1xmsA1 ILE 298 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1xmsA1 GLY 299 H 0.33 0.15 0.07 -0.55 8.43 8.43 1xmsA1 GLY 299 HA2 0.23 0.03 0.24 -0.51 4.01 4.01 1xmsA1 GLY 299 HA3 0.09 0.12 0.42 -0.51 4.01 4.13 1xmsA1 GLN 300 H -0.46 0.20 0.13 -0.55 8.47 7.80 1xmsA1 GLN 300 HA -0.93 0.15 0.82 -0.75 4.36 3.65 1xmsA1 GLN 300 HB2 -4.06 0.01 0.04 -0.04 2.15 -1.90 1xmsA1 GLN 300 HB3 -0.98 0.00 0.18 -0.04 2.02 1.19 1xmsA1 GLN 300 HG2 -0.63 0.01 -0.24 -0.04 2.40 1.50 1xmsA1 GLN 300 HG3 -1.50 -0.06 -0.13 -0.04 2.39 0.66 1xmsA1 GLN 300 HE21 -0.08 0.03 -0.02 -0.04 6.97 6.87 1xmsA1 GLN 300 HE22 -0.24 -0.03 -0.04 -0.04 7.69 7.34 1xmsA1 GLY 301 H -0.07 1.12 0.30 -0.55 8.43 9.23 1xmsA1 GLY 301 HA2 0.01 0.04 0.47 -0.51 4.01 4.02 1xmsA1 GLY 301 HA3 -0.09 0.13 0.77 -0.51 4.01 4.31 1xmsA1 LYS 302 H 0.09 0.22 0.14 -0.55 8.42 8.31 1xmsA1 LYS 302 HA -0.40 0.09 0.29 -0.75 4.32 3.55 1xmsA1 LYS 302 HB2 0.03 0.07 0.12 -0.04 1.87 2.06 1xmsA1 LYS 302 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 1xmsA1 LYS 302 HG2 -0.07 -0.04 -0.11 -0.04 1.46 1.21 1xmsA1 LYS 302 HG3 -0.19 0.01 0.05 -0.04 1.46 1.29 1xmsA1 LYS 302 HD2 0.01 0.05 -0.00 -0.04 1.69 1.71 1xmsA1 LYS 302 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1xmsA1 LYS 302 HE2 -0.05 0.07 0.06 -0.04 2.99 3.03 1xmsA1 LYS 302 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1xmsA1 ALA 303 H -0.04 0.07 -0.39 -0.55 8.40 7.49 1xmsA1 ALA 303 HA -0.03 0.07 0.39 -0.75 4.34 4.02 1xmsA1 ALA 303 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1xmsA1 ASN 304 H -0.05 0.29 -0.15 -0.55 8.53 8.07 1xmsA1 ASN 304 HA 0.02 0.08 0.51 -0.75 4.76 4.62 1xmsA1 ASN 304 HB2 -0.06 0.05 -0.02 -0.04 2.88 2.81 1xmsA1 ASN 304 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 1xmsA1 ASN 304 HD21 -0.10 -0.07 0.10 -0.04 7.03 6.93 1xmsA1 ASN 304 HD22 -0.18 0.93 0.31 -0.04 7.74 8.76 1xmsA1 ALA 305 H -0.07 0.44 -0.28 -0.55 8.40 7.95 1xmsA1 ALA 305 HA 0.07 0.25 0.19 -0.75 4.34 4.09 1xmsA1 ALA 305 HB3 -0.26 0.02 -0.11 -0.04 1.41 1.02 1xmsA1 THR 306 H -0.05 0.32 -0.51 -0.55 8.28 7.50 1xmsA1 THR 306 HA 0.03 0.05 0.32 -0.75 4.39 4.05 1xmsA1 THR 306 HB 0.00 0.18 0.10 -0.04 4.32 4.56 1xmsA1 THR 306 HG23 0.09 -0.06 -0.27 -0.04 1.22 0.95 1xmsA1 ALA 307 H 0.02 0.42 -0.12 -0.55 8.40 8.18 1xmsA1 ALA 307 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 1xmsA1 ALA 307 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1xmsA1 TRP 308 H 0.22 0.50 -0.31 -0.55 7.97 7.83 1xmsA1 TRP 308 HA -0.04 0.02 0.41 -0.75 4.62 4.26 1xmsA1 TRP 308 HB2 0.02 0.21 0.19 -0.04 3.23 3.60 1xmsA1 TRP 308 HB3 -0.01 0.05 0.14 -0.04 3.23 3.37 1xmsA1 TRP 308 HD1 0.04 -0.02 0.01 -0.04 7.22 7.20 1xmsA1 TRP 308 HE1 0.04 -0.01 -0.01 -0.04 10.20 10.18 1xmsA1 TRP 308 HE3 -0.02 0.04 -0.28 -0.04 7.59 7.29 1xmsA1 TRP 308 HZ2 0.06 0.00 -0.02 -0.04 7.44 7.44 1xmsA1 TRP 308 HZ3 -0.03 -0.02 -0.10 -0.04 7.13 6.94 1xmsA1 TRP 308 HH2 0.11 -0.01 -0.03 -0.04 7.19 7.22 1xmsA1 LEU 309 H 0.20 0.44 -0.14 -0.55 8.37 8.31 1xmsA1 LEU 309 HA -0.05 0.03 0.37 -0.75 4.35 3.95 1xmsA1 LEU 309 HB2 0.06 0.07 0.14 -0.04 1.64 1.87 1xmsA1 LEU 309 HB3 0.16 -0.07 -0.02 -0.04 1.64 1.67 1xmsA1 LEU 309 HG 0.29 0.15 0.04 -0.04 1.64 2.07 1xmsA1 LEU 309 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.84 1xmsA1 LEU 309 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.00 1xmsA1 LYS 310 H -0.37 0.47 -0.31 -0.55 8.42 7.66 1xmsA1 LYS 310 HA -1.41 -0.00 0.36 -0.75 4.32 2.51 1xmsA1 LYS 310 HB2 -0.51 -0.09 0.07 -0.04 1.87 1.30 1xmsA1 LYS 310 HB3 -0.26 0.16 0.10 -0.04 1.79 1.74 1xmsA1 LYS 310 HG2 -0.18 0.05 -0.12 -0.04 1.46 1.17 1xmsA1 LYS 310 HG3 -0.22 -0.03 0.07 -0.04 1.46 1.24 1xmsA1 LYS 310 HD2 0.07 -0.11 -0.02 -0.04 1.69 1.59 1xmsA1 LYS 310 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.58 1xmsA1 LYS 310 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1xmsA1 LYS 310 HE3 0.09 0.01 0.01 -0.04 2.99 3.06 1xmsA1 ASP 311 H -0.36 0.39 -0.27 -0.55 8.40 7.61 1xmsA1 ASP 311 HA -0.21 0.10 0.73 -0.75 4.63 4.50 1xmsA1 ASP 311 HB2 -0.31 0.08 0.13 -0.04 2.71 2.58 1xmsA1 ASP 311 HB3 -0.22 -0.06 0.12 -0.04 2.70 2.50 1xmsA1 ASN 312 H -0.51 0.32 -0.46 -0.55 8.53 7.33 1xmsA1 ASN 312 HA -0.32 0.13 0.84 -0.75 4.76 4.66 1xmsA1 ASN 312 HB2 -1.29 0.09 0.17 -0.04 2.88 1.81 1xmsA1 ASN 312 HB3 -0.60 -0.16 0.18 -0.04 2.79 2.17 1xmsA1 ASN 312 HD21 -1.29 -0.06 -0.04 -0.04 7.03 5.60 1xmsA1 ASN 312 HD22 -2.66 0.32 0.03 -0.04 7.74 5.38 1xmsA1 PRO 313 HA -0.00 0.06 0.42 -0.51 4.44 4.41 1xmsA1 PRO 313 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 1xmsA1 PRO 313 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 1xmsA1 PRO 313 HG2 -0.07 -0.07 0.04 -0.04 2.03 1.90 1xmsA1 PRO 313 HG3 -0.07 0.10 0.03 -0.04 2.03 2.05 1xmsA1 PRO 313 HD2 -0.17 0.26 -0.23 -0.04 3.68 3.50 1xmsA1 PRO 313 HD3 -0.19 0.33 -0.34 -0.04 3.65 3.42 1xmsA1 GLU 314 H -0.07 0.17 -0.24 -0.55 8.60 7.91 1xmsA1 GLU 314 HA 0.01 0.09 0.41 -0.75 4.29 4.05 1xmsA1 GLU 314 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.07 1xmsA1 GLU 314 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1xmsA1 GLU 314 HG2 -0.04 -0.00 0.04 -0.04 2.34 2.30 1xmsA1 GLU 314 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 1xmsA1 THR 315 H -0.04 0.29 -0.12 -0.55 8.28 7.86 1xmsA1 THR 315 HA 0.10 0.08 0.56 -0.75 4.39 4.38 1xmsA1 THR 315 HB 0.01 0.15 0.12 -0.04 4.32 4.57 1xmsA1 THR 315 HG23 0.35 -0.01 -0.06 -0.04 1.22 1.46 1xmsA1 ALA 316 H -0.00 0.45 -0.08 -0.55 8.40 8.22 1xmsA1 ALA 316 HA 0.09 -0.01 0.40 -0.75 4.34 4.07 1xmsA1 ALA 316 HB3 0.23 0.05 0.06 -0.04 1.41 1.70 1xmsA1 LYS 317 H 0.07 0.69 -0.13 -0.55 8.42 8.50 1xmsA1 LYS 317 HA 0.09 -0.01 0.36 -0.75 4.32 4.01 1xmsA1 LYS 317 HB2 0.04 0.13 0.12 -0.04 1.87 2.12 1xmsA1 LYS 317 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 1xmsA1 LYS 317 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1xmsA1 LYS 317 HG3 0.05 0.31 0.09 -0.04 1.46 1.87 1xmsA1 LYS 317 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1xmsA1 LYS 317 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1xmsA1 LYS 317 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1xmsA1 LYS 317 HE3 0.00 -0.06 -0.16 -0.04 2.99 2.74 1xmsA1 GLU 318 H 0.06 0.31 -0.33 -0.55 8.60 8.10 1xmsA1 GLU 318 HA 0.06 0.05 0.43 -0.75 4.29 4.07 1xmsA1 GLU 318 HB2 0.08 0.04 0.15 -0.04 2.09 2.32 1xmsA1 GLU 318 HB3 0.11 0.12 0.19 -0.04 1.99 2.36 1xmsA1 GLU 318 HG2 0.14 0.00 -0.16 -0.04 2.34 2.28 1xmsA1 GLU 318 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 1xmsA1 ILE 319 H 0.03 0.54 -0.09 -0.55 8.25 8.18 1xmsA1 ILE 319 HA 0.03 0.04 0.39 -0.75 4.18 3.89 1xmsA1 ILE 319 HB -0.04 0.08 0.11 -0.04 1.89 2.00 1xmsA1 ILE 319 HG12 -0.39 -0.01 0.00 -0.04 1.49 1.04 1xmsA1 ILE 319 HG13 -0.19 0.22 0.09 -0.04 1.21 1.30 1xmsA1 ILE 319 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1xmsA1 ILE 319 HD13 -0.63 -0.03 -0.09 -0.04 0.88 0.09 1xmsA1 GLU 320 H 0.07 0.65 -0.19 -0.55 8.60 8.59 1xmsA1 GLU 320 HA 0.04 -0.04 0.38 -0.75 4.29 3.92 1xmsA1 GLU 320 HB2 0.21 -0.08 0.04 -0.04 2.09 2.22 1xmsA1 GLU 320 HB3 0.12 0.12 0.16 -0.04 1.99 2.35 1xmsA1 GLU 320 HG2 0.09 0.08 -0.38 -0.04 2.34 2.09 1xmsA1 GLU 320 HG3 0.15 -0.09 -0.05 -0.04 2.34 2.31 1xmsA1 LYS 321 H 0.05 0.69 -0.10 -0.55 8.42 8.51 1xmsA1 LYS 321 HA 0.04 -0.00 0.38 -0.75 4.32 3.98 1xmsA1 LYS 321 HB2 0.04 0.05 0.14 -0.04 1.87 2.05 1xmsA1 LYS 321 HB3 0.04 0.11 0.16 -0.04 1.79 2.07 1xmsA1 LYS 321 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.32 1xmsA1 LYS 321 HG3 0.03 -0.02 0.05 -0.04 1.46 1.47 1xmsA1 LYS 321 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1xmsA1 LYS 321 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1xmsA1 LYS 321 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1xmsA1 LYS 321 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1xmsA1 LYS 322 H 0.05 0.52 -0.26 -0.55 8.42 8.17 1xmsA1 LYS 322 HA 0.04 0.01 0.39 -0.75 4.32 4.01 1xmsA1 LYS 322 HB2 0.07 0.13 0.20 -0.04 1.87 2.22 1xmsA1 LYS 322 HB3 0.06 0.01 0.00 -0.04 1.79 1.82 1xmsA1 LYS 322 HG2 0.06 -0.03 0.02 -0.04 1.46 1.48 1xmsA1 LYS 322 HG3 0.09 -0.04 0.01 -0.04 1.46 1.48 1xmsA1 LYS 322 HD2 0.05 0.04 -0.04 -0.04 1.69 1.70 1xmsA1 LYS 322 HD3 0.04 -0.02 0.08 -0.04 1.68 1.74 1xmsA1 LYS 322 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 1xmsA1 LYS 322 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 1xmsA1 VAL 323 H 0.03 0.54 -0.11 -0.55 8.24 8.15 1xmsA1 VAL 323 HA 0.03 0.04 0.38 -0.75 4.13 3.83 1xmsA1 VAL 323 HB 0.01 0.08 0.12 -0.04 2.12 2.30 1xmsA1 VAL 323 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 1xmsA1 VAL 323 HG23 0.00 0.05 -0.07 -0.04 0.95 0.90 1xmsA1 ARG 324 H 0.03 0.58 -0.14 -0.55 8.46 8.38 1xmsA1 ARG 324 HA 0.02 -0.02 0.32 -0.75 4.34 3.91 1xmsA1 ARG 324 HB2 0.03 0.10 0.13 -0.04 1.90 2.11 1xmsA1 ARG 324 HB3 0.02 0.03 -0.05 -0.04 1.80 1.76 1xmsA1 ARG 324 HG2 0.03 -0.04 -0.05 -0.04 1.67 1.56 1xmsA1 ARG 324 HG3 0.04 0.06 0.00 -0.04 1.67 1.73 1xmsA1 ARG 324 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 1xmsA1 ARG 324 HD3 0.02 0.06 -0.06 -0.04 3.22 3.20 1xmsA1 GLU 325 H 0.03 0.56 -0.14 -0.55 8.60 8.49 1xmsA1 GLU 325 HA 0.02 0.06 0.38 -0.75 4.29 4.00 1xmsA1 GLU 325 HB2 0.03 0.09 0.12 -0.04 2.09 2.28 1xmsA1 GLU 325 HB3 0.02 -0.07 0.06 -0.04 1.99 1.95 1xmsA1 GLU 325 HG2 0.02 -0.05 0.04 -0.04 2.34 2.30 1xmsA1 GLU 325 HG3 0.03 0.50 0.13 -0.04 2.34 2.95 1xmsA1 LEU 326 H 0.02 0.38 -0.34 -0.55 8.37 7.89 1xmsA1 LEU 326 HA 0.02 0.04 0.57 -0.75 4.35 4.22 1xmsA1 LEU 326 HB2 0.02 0.07 0.17 -0.04 1.64 1.86 1xmsA1 LEU 326 HB3 0.02 -0.08 0.04 -0.04 1.64 1.59 1xmsA1 LEU 326 HG 0.03 0.18 0.05 -0.04 1.64 1.86 1xmsA1 LEU 326 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.85 1xmsA1 LEU 326 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 1xmsA1 LEU 327 H 0.02 0.50 -0.02 -0.55 8.37 8.32 1xmsA1 LEU 327 HA 0.02 0.19 0.98 -0.75 4.35 4.79 1xmsA1 LEU 327 HB2 0.02 -0.00 -0.00 -0.04 1.64 1.61 1xmsA1 LEU 327 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 1xmsA1 LEU 327 HG 0.02 0.04 -0.08 -0.04 1.64 1.58 1xmsA1 LEU 327 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.82 1xmsA1 LEU 327 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1xmsA1 LEU 328 H 0.02 0.50 -0.16 -0.55 8.37 8.17 1xmsA1 LEU 328 HA 0.01 0.30 0.83 -0.75 4.35 4.74 1xmsA1 LEU 328 HB2 0.02 0.22 0.04 -0.04 1.64 1.87 1xmsA1 LEU 328 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1xmsA1 LEU 328 HG 0.01 0.16 -0.19 -0.04 1.64 1.57 1xmsA1 LEU 328 HD13 0.02 0.04 -0.36 -0.04 0.93 0.58 1xmsA1 LEU 328 HD23 0.01 -0.05 -0.18 -0.04 0.89 0.63