============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 23 0.900 24.001 -15.894 1.756 -99.200 -91.000 HIS 27 0.900 11.859 -13.201 -1.232 -99.200 -91.000 PHE 28 1.000 15.797 -8.411 -2.438 -99.200 -91.000 PHE 49 1.000 24.723 -11.377 -7.391 -99.200 -91.000 TYR 53 0.840 20.951 -2.525 -20.072 -99.200 -91.000 PHE 135 1.000 19.704 14.610 -4.828 -99.200 -91.000 HIS 153 0.900 20.730 9.523 8.315 -99.200 -91.000 PHE 157 1.000 12.046 4.069 6.602 -99.200 -91.000 HIS 166 0.900 4.110 2.857 3.705 -99.200 -91.000 TYR 170 0.840 6.350 13.018 0.436 -99.200 -91.000 PHE 190 1.000 41.504 11.875 18.823 -99.200 -91.000 HIS 209 0.900 41.650 4.717 16.158 -99.200 -91.000 TRP 212 1.040 28.236 0.996 13.413 -99.200 -91.000 TRP6 212 1.020 28.896 0.464 11.207 -99.200 -91.000 TYR 232 0.840 21.106 19.076 13.334 -99.200 -91.000 TRP 237 1.040 18.176 19.140 3.752 -99.200 -91.000 TRP6 237 1.020 16.697 20.752 2.851 -99.200 -91.000 PHE 239 1.000 14.865 10.482 9.235 -99.200 -91.000 HIS 251 0.900 25.037 3.723 22.693 -99.200 -91.000 HIS 257 0.900 22.964 -0.071 14.550 -99.200 -91.000 TYR 262 0.840 7.203 7.670 18.264 -99.200 -91.000 HIS 282 0.900 14.349 -1.260 7.243 -99.200 -91.000 TRP 286 1.040 9.804 -0.455 4.423 -99.200 -91.000 TRP6 286 1.020 8.568 1.060 3.079 -99.200 -91.000 PHE 299 1.000 20.131 -6.947 23.155 -99.200 -91.000 PHE 307 1.000 22.338 5.745 26.014 -99.200 -91.000 TYR 312 0.840 26.745 21.346 20.400 -99.200 -91.000 TYR 315 0.840 32.897 15.391 20.456 -99.200 -91.000 PHE 325 1.000 19.239 21.677 7.550 -99.200 -91.000 PHE 346 1.000 44.407 14.739 11.933 -99.200 -91.000 PHE 353 1.000 41.048 16.071 15.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1onpB1 MET 1 HA -0.05 0.04 0.26 -0.75 4.52 4.02 1onpB1 MET 1 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1onpB1 MET 1 HB3 0.00 -0.10 0.11 -0.04 2.03 2.00 1onpB1 MET 1 HG2 0.00 -0.10 -0.06 -0.04 2.63 2.43 1onpB1 MET 1 HG3 0.01 -0.00 -0.25 -0.04 2.56 2.27 1onpB1 MET 1 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 1onpB1 LYS 2 H -0.12 0.40 0.27 -0.55 8.42 8.42 1onpB1 LYS 2 HA 0.04 0.04 0.62 -0.75 4.32 4.26 1onpB1 LYS 2 HB2 0.10 0.01 0.13 -0.04 1.87 2.08 1onpB1 LYS 2 HB3 0.16 -0.12 0.09 -0.04 1.79 1.87 1onpB1 LYS 2 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.45 1onpB1 LYS 2 HG3 0.03 0.07 0.06 -0.04 1.46 1.58 1onpB1 LYS 2 HD2 0.14 -0.03 0.02 -0.04 1.69 1.79 1onpB1 LYS 2 HD3 0.07 -0.06 0.04 -0.04 1.68 1.70 1onpB1 LYS 2 HE2 0.11 -0.02 0.02 -0.04 2.99 3.06 1onpB1 LYS 2 HE3 0.04 -0.08 0.02 -0.04 2.99 2.93 1onpB1 GLN 3 H 0.07 0.16 0.29 -0.55 8.47 8.45 1onpB1 GLN 3 HA 0.09 0.19 1.10 -0.75 4.36 4.99 1onpB1 GLN 3 HB2 0.05 0.02 0.27 -0.04 2.15 2.45 1onpB1 GLN 3 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1onpB1 GLN 3 HG2 0.05 0.01 -0.11 -0.04 2.40 2.32 1onpB1 GLN 3 HG3 0.04 0.12 -0.21 -0.04 2.39 2.30 1onpB1 GLN 3 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.86 1onpB1 GLN 3 HE22 0.03 0.03 -0.06 -0.04 7.69 7.65 1onpB1 LEU 4 H 0.07 0.74 0.40 -0.55 8.37 9.04 1onpB1 LEU 4 HA 0.04 0.36 1.45 -0.75 4.35 5.45 1onpB1 LEU 4 HB2 -0.01 -0.10 -0.01 -0.04 1.64 1.47 1onpB1 LEU 4 HB3 0.03 0.03 -0.03 -0.04 1.64 1.64 1onpB1 LEU 4 HG 0.01 -0.01 -0.10 -0.04 1.64 1.51 1onpB1 LEU 4 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.60 1onpB1 LEU 4 HD23 0.24 -0.00 -0.20 -0.04 0.89 0.88 1onpB1 THR 5 H -0.00 0.56 0.35 -0.55 8.28 8.63 1onpB1 THR 5 HA 0.00 0.14 0.86 -0.75 4.39 4.64 1onpB1 THR 5 HB -0.01 0.16 0.09 -0.04 4.32 4.51 1onpB1 THR 5 HG23 -0.02 -0.06 -0.50 -0.04 1.22 0.60 1onpB1 ILE 6 H -0.02 0.47 0.24 -0.55 8.25 8.40 1onpB1 ILE 6 HA -0.04 0.13 0.99 -0.75 4.18 4.50 1onpB1 ILE 6 HB -0.04 -0.13 0.14 -0.04 1.89 1.82 1onpB1 ILE 6 HG12 -0.08 0.06 -0.15 -0.04 1.49 1.27 1onpB1 ILE 6 HG13 -0.07 0.06 -0.13 -0.04 1.21 1.02 1onpB1 ILE 6 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.64 1onpB1 ILE 6 HD13 -0.14 0.02 -0.11 -0.04 0.88 0.61 1onpB1 LEU 7 H -0.03 0.91 0.18 -0.55 8.37 8.89 1onpB1 LEU 7 HA -0.01 0.12 0.88 -0.75 4.35 4.59 1onpB1 LEU 7 HB2 -0.02 -0.12 0.22 -0.04 1.64 1.69 1onpB1 LEU 7 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.49 1onpB1 LEU 7 HG -0.02 0.10 -0.42 -0.04 1.64 1.26 1onpB1 LEU 7 HD13 -0.02 0.01 -0.27 -0.04 0.93 0.61 1onpB1 LEU 7 HD23 -0.02 0.05 -0.34 -0.04 0.89 0.54 1onpB1 GLY 8 H -0.01 0.59 0.17 -0.55 8.43 8.64 1onpB1 GLY 8 HA2 -0.00 -0.09 0.32 -0.51 4.01 3.73 1onpB1 GLY 8 HA3 -0.01 0.16 0.67 -0.51 4.01 4.32 1onpB1 SER 9 H -0.00 0.61 0.22 -0.55 8.46 8.73 1onpB1 SER 9 HA -0.02 0.10 0.23 -0.75 4.49 4.04 1onpB1 SER 9 HB2 -0.01 0.12 0.06 -0.04 3.95 4.08 1onpB1 SER 9 HB3 -0.01 0.00 0.11 -0.04 3.93 4.00 1onpB1 THR 10 H 0.00 -0.10 -0.62 -0.55 8.28 7.02 1onpB1 THR 10 HA 0.02 0.33 0.90 -0.75 4.39 4.88 1onpB1 THR 10 HB 0.01 0.01 0.05 -0.04 4.32 4.34 1onpB1 THR 10 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 1onpB1 GLY 11 H 0.00 0.17 0.02 -0.55 8.43 8.08 1onpB1 GLY 11 HA2 0.01 0.12 0.46 -0.51 4.01 4.08 1onpB1 GLY 11 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 1onpB1 SER 12 H 0.01 0.12 0.19 -0.55 8.46 8.24 1onpB1 SER 12 HA 0.02 0.17 0.45 -0.75 4.49 4.38 1onpB1 SER 12 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 1onpB1 SER 12 HB3 0.03 -0.08 0.22 -0.04 3.93 4.05 1onpB1 ILE 13 H 0.02 0.10 0.04 -0.55 8.25 7.86 1onpB1 ILE 13 HA 0.01 0.09 0.38 -0.75 4.18 3.90 1onpB1 ILE 13 HB 0.01 -0.02 0.10 -0.04 1.89 1.93 1onpB1 ILE 13 HG12 0.04 0.07 0.00 -0.04 1.49 1.56 1onpB1 ILE 13 HG13 0.04 -0.11 0.03 -0.04 1.21 1.13 1onpB1 ILE 13 HG23 -0.01 0.04 -0.17 -0.04 0.93 0.75 1onpB1 ILE 13 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 1onpB1 GLY 14 H -0.00 -0.03 -0.66 -0.55 8.43 7.19 1onpB1 GLY 14 HA2 -0.04 0.08 0.27 -0.51 4.01 3.82 1onpB1 GLY 14 HA3 -0.02 0.07 0.08 -0.51 4.01 3.63 1onpB1 CYS 15 H 0.00 0.48 -0.19 -0.55 8.50 8.24 1onpB1 CYS 15 HA 0.01 0.08 0.35 -0.75 4.58 4.26 1onpB1 CYS 15 HB2 0.02 0.03 0.10 -0.04 2.97 3.08 1onpB1 CYS 15 HB3 0.03 -0.01 0.02 -0.04 2.97 2.96 1onpB1 SER 16 H 0.00 0.47 -0.25 -0.55 8.46 8.13 1onpB1 SER 16 HA 0.01 0.07 0.45 -0.75 4.49 4.26 1onpB1 SER 16 HB2 0.00 0.08 0.03 -0.04 3.95 4.01 1onpB1 SER 16 HB3 0.01 -0.05 -0.09 -0.04 3.93 3.76 1onpB1 THR 17 H -0.04 0.47 -0.28 -0.55 8.28 7.88 1onpB1 THR 17 HA -0.10 0.07 0.42 -0.75 4.39 4.03 1onpB1 THR 17 HB -0.10 0.12 0.06 -0.04 4.32 4.36 1onpB1 THR 17 HG23 -0.16 -0.00 -0.07 -0.04 1.22 0.94 1onpB1 LEU 18 H -0.08 0.27 -0.36 -0.55 8.37 7.66 1onpB1 LEU 18 HA -0.41 0.09 0.56 -0.75 4.35 3.83 1onpB1 LEU 18 HB2 -0.02 0.02 0.17 -0.04 1.64 1.77 1onpB1 LEU 18 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 1onpB1 LEU 18 HG -0.16 0.08 -0.07 -0.04 1.64 1.44 1onpB1 LEU 18 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1onpB1 LEU 18 HD23 -0.74 0.00 -0.04 -0.04 0.89 0.07 1onpB1 ASP 19 H -0.02 0.34 -0.18 -0.55 8.40 7.99 1onpB1 ASP 19 HA -0.00 0.05 0.51 -0.75 4.63 4.44 1onpB1 ASP 19 HB2 0.02 0.03 0.12 -0.04 2.71 2.85 1onpB1 ASP 19 HB3 0.03 0.08 0.12 -0.04 2.70 2.88 1onpB1 VAL 20 H -0.04 0.24 -0.36 -0.55 8.24 7.52 1onpB1 VAL 20 HA 0.06 0.07 0.38 -0.75 4.13 3.89 1onpB1 VAL 20 HB -0.16 0.09 0.04 -0.04 2.12 2.05 1onpB1 VAL 20 HG13 -0.11 0.02 -0.16 -0.04 0.97 0.68 1onpB1 VAL 20 HG23 -0.02 0.11 0.02 -0.04 0.95 1.01 1onpB1 VAL 21 H -0.11 0.29 -0.35 -0.55 8.24 7.52 1onpB1 VAL 21 HA 0.16 0.10 0.25 -0.75 4.13 3.89 1onpB1 VAL 21 HB -0.33 0.01 0.03 -0.04 2.12 1.79 1onpB1 VAL 21 HG13 0.10 -0.00 -0.29 -0.04 0.97 0.74 1onpB1 VAL 21 HG23 -0.22 0.07 -0.06 -0.04 0.95 0.70 1onpB1 ARG 22 H 0.11 0.33 -0.40 -0.55 8.46 7.96 1onpB1 ARG 22 HA 0.26 0.05 0.33 -0.75 4.34 4.23 1onpB1 ARG 22 HB2 0.25 0.20 0.18 -0.04 1.90 2.49 1onpB1 ARG 22 HB3 -0.19 0.03 0.12 -0.04 1.80 1.72 1onpB1 ARG 22 HG2 -0.12 -0.01 -0.11 -0.04 1.67 1.39 1onpB1 ARG 22 HG3 -0.06 0.01 0.01 -0.04 1.67 1.59 1onpB1 ARG 22 HD2 -0.23 -0.03 -0.02 -0.04 3.22 2.90 1onpB1 ARG 22 HD3 -0.10 -0.04 -0.03 -0.04 3.22 3.01 1onpB1 HIS 23 H 0.05 0.42 -0.24 -0.55 8.41 8.09 1onpB1 HIS 23 HA 0.07 0.06 0.47 -0.75 4.63 4.48 1onpB1 HIS 23 HB2 0.08 0.12 -0.03 -0.04 3.26 3.39 1onpB1 HIS 23 HB3 0.07 -0.10 0.06 -0.04 3.20 3.18 1onpB1 HIS 23 HD2 0.05 0.06 -0.10 -0.04 6.97 6.93 1onpB1 HIS 23 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.67 1onpB1 ASN 24 H 0.20 0.34 -0.81 -0.55 8.53 7.71 1onpB1 ASN 24 HA 0.11 0.04 0.69 -0.75 4.76 4.85 1onpB1 ASN 24 HB2 0.41 0.25 0.05 -0.04 2.88 3.55 1onpB1 ASN 24 HB3 0.38 -0.11 0.18 -0.04 2.79 3.20 1onpB1 ASN 24 HD21 0.18 -0.01 -0.06 -0.04 7.03 7.11 1onpB1 ASN 24 HD22 0.23 0.14 -0.13 -0.04 7.74 7.93 1onpB1 PRO 25 HA 0.12 0.20 0.52 -0.51 4.44 4.77 1onpB1 PRO 25 HB2 0.04 -0.01 0.07 -0.04 2.28 2.34 1onpB1 PRO 25 HB3 0.10 0.07 0.18 -0.04 2.02 2.32 1onpB1 PRO 25 HG2 0.00 -0.05 0.01 -0.04 2.03 1.94 1onpB1 PRO 25 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 1onpB1 PRO 25 HD2 0.06 0.03 -0.14 -0.04 3.68 3.59 1onpB1 PRO 25 HD3 0.11 0.58 0.03 -0.04 3.65 4.32 1onpB1 GLU 26 H -0.15 0.02 -0.48 -0.55 8.60 7.45 1onpB1 GLU 26 HA -0.14 0.10 0.45 -0.75 4.29 3.95 1onpB1 GLU 26 HB2 -0.73 0.01 -0.03 -0.04 2.09 1.31 1onpB1 GLU 26 HB3 -0.26 -0.00 0.09 -0.04 1.99 1.78 1onpB1 GLU 26 HG2 -0.09 0.01 -0.01 -0.04 2.34 2.20 1onpB1 GLU 26 HG3 -0.12 -0.03 0.01 -0.04 2.34 2.16 1onpB1 HIS 27 H -0.27 0.40 -0.20 -0.55 8.41 7.80 1onpB1 HIS 27 HA -0.24 0.26 1.08 -0.75 4.63 4.98 1onpB1 HIS 27 HB2 -0.93 0.03 -0.01 -0.04 3.26 2.31 1onpB1 HIS 27 HB3 -0.58 0.01 0.09 -0.04 3.20 2.67 1onpB1 HIS 27 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 1onpB1 HIS 27 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.59 1onpB1 PHE 28 H -0.05 0.24 0.10 -0.55 8.34 8.07 1onpB1 PHE 28 HA 0.06 0.43 1.05 -0.75 4.62 5.40 1onpB1 PHE 28 HB2 0.03 -0.01 -0.03 -0.04 3.15 3.10 1onpB1 PHE 28 HB3 0.01 -0.12 -0.05 -0.04 3.06 2.85 1onpB1 PHE 28 HD2 0.06 0.04 -0.09 -0.04 7.28 7.25 1onpB1 PHE 28 HE2 0.09 0.11 -0.15 -0.04 7.38 7.39 1onpB1 PHE 28 HZ 0.06 0.00 -0.43 -0.04 7.32 6.90 1onpB1 ARG 29 H 0.19 0.21 0.24 -0.55 8.46 8.55 1onpB1 ARG 29 HA 0.12 0.11 0.70 -0.75 4.34 4.52 1onpB1 ARG 29 HB2 0.07 0.12 -0.06 -0.04 1.90 1.98 1onpB1 ARG 29 HB3 0.07 0.09 -0.02 -0.04 1.80 1.90 1onpB1 ARG 29 HG2 0.06 -0.12 -0.32 -0.04 1.67 1.25 1onpB1 ARG 29 HG3 0.08 0.09 -0.10 -0.04 1.67 1.70 1onpB1 ARG 29 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 1onpB1 ARG 29 HD3 0.05 0.02 -0.01 -0.04 3.22 3.25 1onpB1 VAL 30 H 0.09 0.27 0.11 -0.55 8.24 8.17 1onpB1 VAL 30 HA 0.02 0.14 0.89 -0.75 4.13 4.42 1onpB1 VAL 30 HB 0.07 0.09 -0.07 -0.04 2.12 2.18 1onpB1 VAL 30 HG13 0.01 -0.05 -0.16 -0.04 0.97 0.73 1onpB1 VAL 30 HG23 -0.21 -0.00 -0.10 -0.04 0.95 0.60 1onpB1 VAL 31 H 0.05 0.64 0.44 -0.55 8.24 8.82 1onpB1 VAL 31 HA 0.09 0.12 0.89 -0.75 4.13 4.47 1onpB1 VAL 31 HB 0.06 0.16 0.02 -0.04 2.12 2.31 1onpB1 VAL 31 HG13 0.11 -0.03 -0.10 -0.04 0.97 0.91 1onpB1 VAL 31 HG23 0.06 0.03 -0.15 -0.04 0.95 0.85 1onpB1 ALA 32 H 0.05 0.21 0.32 -0.55 8.40 8.44 1onpB1 ALA 32 HA 0.15 0.18 0.69 -0.75 4.34 4.59 1onpB1 ALA 32 HB3 0.06 0.04 -0.13 -0.04 1.41 1.34 1onpB1 LEU 33 H 0.08 0.85 0.28 -0.55 8.37 9.04 1onpB1 LEU 33 HA 0.01 0.08 0.95 -0.75 4.35 4.64 1onpB1 LEU 33 HB2 0.05 0.09 0.17 -0.04 1.64 1.91 1onpB1 LEU 33 HB3 0.03 -0.14 -0.02 -0.04 1.64 1.47 1onpB1 LEU 33 HG 0.04 0.04 -0.27 -0.04 1.64 1.41 1onpB1 LEU 33 HD13 0.08 0.02 -0.16 -0.04 0.93 0.83 1onpB1 LEU 33 HD23 -0.02 0.00 0.04 -0.04 0.89 0.86 1onpB1 VAL 34 H 0.00 0.26 0.24 -0.55 8.24 8.19 1onpB1 VAL 34 HA 0.02 0.21 0.94 -0.75 4.13 4.54 1onpB1 VAL 34 HB -0.00 0.00 0.31 -0.04 2.12 2.39 1onpB1 VAL 34 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 1onpB1 VAL 34 HG23 -0.00 0.03 -0.26 -0.04 0.95 0.68 1onpB1 ALA 35 H 0.01 0.84 0.26 -0.55 8.40 8.97 1onpB1 ALA 35 HA 0.01 0.01 0.82 -0.75 4.34 4.41 1onpB1 ALA 35 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.33 1onpB1 GLY 36 H 0.01 -0.02 0.12 -0.55 8.43 8.00 1onpB1 GLY 36 HA2 0.00 0.27 1.06 -0.51 4.01 4.83 1onpB1 GLY 36 HA3 0.00 0.06 0.34 -0.51 4.01 3.91 1onpB1 LYS 37 H 0.01 -0.11 0.23 -0.55 8.42 7.99 1onpB1 LYS 37 HA 0.01 0.19 0.85 -0.75 4.32 4.60 1onpB1 LYS 37 HB2 0.00 -0.01 0.06 -0.04 1.87 1.89 1onpB1 LYS 37 HB3 0.01 0.07 0.06 -0.04 1.79 1.88 1onpB1 LYS 37 HG2 0.00 0.02 0.05 -0.04 1.46 1.50 1onpB1 LYS 37 HG3 0.00 0.11 -0.51 -0.04 1.46 1.03 1onpB1 LYS 37 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.54 1onpB1 LYS 37 HD3 0.00 0.06 -0.02 -0.04 1.68 1.69 1onpB1 LYS 37 HE2 0.00 0.04 -0.02 -0.04 2.99 2.98 1onpB1 LYS 37 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1onpB1 ASN 38 H 0.01 -0.07 0.17 -0.55 8.53 8.09 1onpB1 ASN 38 HA 0.01 0.14 0.46 -0.75 4.76 4.61 1onpB1 ASN 38 HB2 0.01 0.09 0.17 -0.04 2.88 3.11 1onpB1 ASN 38 HB3 0.01 -0.03 0.22 -0.04 2.79 2.95 1onpB1 ASN 38 HD21 0.01 0.13 0.06 -0.04 7.03 7.19 1onpB1 ASN 38 HD22 0.01 0.10 0.06 -0.04 7.74 7.87 1onpB1 VAL 39 H 0.01 0.50 0.48 -0.55 8.24 8.68 1onpB1 VAL 39 HA 0.01 0.06 0.33 -0.75 4.13 3.78 1onpB1 VAL 39 HB 0.01 -0.00 0.11 -0.04 2.12 2.19 1onpB1 VAL 39 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 1onpB1 VAL 39 HG23 0.01 0.09 0.11 -0.04 0.95 1.12 1onpB1 THR 40 H 0.01 0.04 -0.07 -0.55 8.28 7.71 1onpB1 THR 40 HA 0.01 0.15 0.34 -0.75 4.39 4.14 1onpB1 THR 40 HB 0.01 -0.00 -0.00 -0.04 4.32 4.29 1onpB1 THR 40 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 1onpB1 ARG 41 H 0.01 0.04 -0.15 -0.55 8.46 7.81 1onpB1 ARG 41 HA 0.02 0.20 0.64 -0.75 4.34 4.44 1onpB1 ARG 41 HB2 0.02 0.06 0.09 -0.04 1.90 2.03 1onpB1 ARG 41 HB3 0.02 -0.10 0.10 -0.04 1.80 1.78 1onpB1 ARG 41 HG2 0.03 -0.04 -0.20 -0.04 1.67 1.41 1onpB1 ARG 41 HG3 0.03 -0.02 0.01 -0.04 1.67 1.66 1onpB1 ARG 41 HD2 0.02 -0.00 0.08 -0.04 3.22 3.27 1onpB1 ARG 41 HD3 0.03 0.09 0.07 -0.04 3.22 3.37 1onpB1 MET 42 H 0.02 0.19 -0.35 -0.55 8.47 7.77 1onpB1 MET 42 HA 0.03 0.03 0.29 -0.75 4.52 4.12 1onpB1 MET 42 HB2 0.02 -0.04 0.02 -0.04 2.15 2.11 1onpB1 MET 42 HB3 0.02 0.15 0.10 -0.04 2.03 2.25 1onpB1 MET 42 HG2 0.02 -0.07 -0.18 -0.04 2.63 2.36 1onpB1 MET 42 HG3 0.03 0.10 -0.32 -0.04 2.56 2.33 1onpB1 MET 42 HE3 0.02 -0.05 -0.31 -0.04 2.10 1.73 1onpB1 VAL 43 H 0.02 0.40 -0.21 -0.55 8.24 7.90 1onpB1 VAL 43 HA 0.02 0.09 0.40 -0.75 4.13 3.88 1onpB1 VAL 43 HB 0.01 0.03 0.10 -0.04 2.12 2.22 1onpB1 VAL 43 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 1onpB1 VAL 43 HG23 0.01 0.09 0.01 -0.04 0.95 1.02 1onpB1 GLU 44 H 0.01 0.23 -0.16 -0.55 8.60 8.14 1onpB1 GLU 44 HA -0.00 0.07 0.33 -0.75 4.29 3.93 1onpB1 GLU 44 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1onpB1 GLU 44 HB3 0.02 0.14 0.16 -0.04 1.99 2.27 1onpB1 GLU 44 HG2 -0.00 0.02 -0.20 -0.04 2.34 2.12 1onpB1 GLU 44 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1onpB1 GLN 45 H 0.05 0.44 -0.28 -0.55 8.47 8.13 1onpB1 GLN 45 HA 0.14 0.05 0.42 -0.75 4.36 4.22 1onpB1 GLN 45 HB2 0.09 0.01 0.04 -0.04 2.15 2.25 1onpB1 GLN 45 HB3 0.19 -0.01 0.00 -0.04 2.02 2.16 1onpB1 GLN 45 HG2 0.11 -0.03 0.01 -0.04 2.40 2.45 1onpB1 GLN 45 HG3 0.06 0.51 0.07 -0.04 2.39 2.99 1onpB1 GLN 45 HE21 0.03 0.46 0.22 -0.04 6.97 7.64 1onpB1 GLN 45 HE22 0.06 -0.07 0.01 -0.04 7.69 7.65 1onpB1 CYS 46 H 0.06 0.55 -0.10 -0.55 8.50 8.46 1onpB1 CYS 46 HA 0.08 -0.01 0.39 -0.75 4.58 4.28 1onpB1 CYS 46 HB2 0.03 0.08 0.21 -0.04 2.97 3.24 1onpB1 CYS 46 HB3 0.02 -0.00 -0.06 -0.04 2.97 2.89 1onpB1 LEU 47 H 0.02 0.63 -0.32 -0.55 8.37 8.14 1onpB1 LEU 47 HA -0.01 0.03 0.43 -0.75 4.35 4.05 1onpB1 LEU 47 HB2 -0.02 0.08 0.13 -0.04 1.64 1.80 1onpB1 LEU 47 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 1onpB1 LEU 47 HG 0.00 0.04 -0.11 -0.04 1.64 1.52 1onpB1 LEU 47 HD13 -0.01 -0.05 -0.17 -0.04 0.93 0.66 1onpB1 LEU 47 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1onpB1 GLU 48 H -0.04 0.39 -0.05 -0.55 8.60 8.36 1onpB1 GLU 48 HA -0.18 0.07 0.52 -0.75 4.29 3.95 1onpB1 GLU 48 HB2 -0.18 -0.03 0.11 -0.04 2.09 1.95 1onpB1 GLU 48 HB3 -0.36 -0.06 0.19 -0.04 1.99 1.72 1onpB1 GLU 48 HG2 -0.81 0.08 -0.17 -0.04 2.34 1.39 1onpB1 GLU 48 HG3 -0.33 -0.04 0.02 -0.04 2.34 1.95 1onpB1 PHE 49 H 0.08 0.61 0.13 -0.55 8.34 8.60 1onpB1 PHE 49 HA 0.01 0.22 0.79 -0.75 4.62 4.88 1onpB1 PHE 49 HB2 0.01 -0.05 -0.01 -0.04 3.15 3.07 1onpB1 PHE 49 HB3 0.02 -0.05 0.03 -0.04 3.06 3.02 1onpB1 PHE 49 HD2 0.01 0.05 0.00 -0.04 7.28 7.30 1onpB1 PHE 49 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.20 1onpB1 PHE 49 HZ -0.04 0.13 0.01 -0.04 7.32 7.38 1onpB1 SER 50 H 0.08 0.20 -0.21 -0.55 8.46 7.98 1onpB1 SER 50 HA 0.04 0.13 0.39 -0.75 4.49 4.30 1onpB1 SER 50 HB2 0.01 -0.11 0.09 -0.04 3.95 3.90 1onpB1 SER 50 HB3 0.01 0.06 -0.07 -0.04 3.93 3.89 1onpB1 PRO 51 HA 0.07 0.42 0.25 -0.51 4.44 4.67 1onpB1 PRO 51 HB2 0.09 -0.03 -0.34 -0.04 2.28 1.95 1onpB1 PRO 51 HB3 0.07 -0.06 -0.33 -0.04 2.02 1.66 1onpB1 PRO 51 HG2 0.05 0.01 -0.16 -0.04 2.03 1.89 1onpB1 PRO 51 HG3 0.07 -0.10 -0.09 -0.04 2.03 1.86 1onpB1 PRO 51 HD2 0.07 0.07 0.18 -0.04 3.68 3.96 1onpB1 PRO 51 HD3 0.13 0.05 -0.13 -0.04 3.65 3.66 1onpB1 ARG 52 H 0.08 0.24 0.15 -0.55 8.46 8.38 1onpB1 ARG 52 HA -0.12 0.08 0.49 -0.75 4.34 4.04 1onpB1 ARG 52 HB2 0.16 0.10 0.17 -0.04 1.90 2.29 1onpB1 ARG 52 HB3 -0.22 -0.08 0.17 -0.04 1.80 1.64 1onpB1 ARG 52 HG2 -0.01 0.04 0.04 -0.04 1.67 1.69 1onpB1 ARG 52 HG3 0.05 0.05 0.15 -0.04 1.67 1.89 1onpB1 ARG 52 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.17 1onpB1 ARG 52 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 1onpB1 TYR 53 H 0.12 0.08 -0.45 -0.55 8.29 7.49 1onpB1 TYR 53 HA 0.01 0.31 0.74 -0.75 4.56 4.87 1onpB1 TYR 53 HB2 0.01 -0.08 0.04 -0.04 3.06 2.98 1onpB1 TYR 53 HB3 0.01 -0.04 -0.02 -0.04 2.98 2.88 1onpB1 TYR 53 HD2 0.01 0.06 -0.09 -0.04 7.15 7.09 1onpB1 TYR 53 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.73 1onpB1 ALA 54 H 0.12 0.64 0.31 -0.55 8.40 8.92 1onpB1 ALA 54 HA 0.07 0.17 0.81 -0.75 4.34 4.63 1onpB1 ALA 54 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.27 1onpB1 VAL 55 H 0.04 0.31 0.24 -0.55 8.24 8.28 1onpB1 VAL 55 HA 0.04 0.25 0.80 -0.75 4.13 4.47 1onpB1 VAL 55 HB 0.02 -0.09 0.02 -0.04 2.12 2.03 1onpB1 VAL 55 HG13 0.01 -0.05 -0.35 -0.04 0.97 0.55 1onpB1 VAL 55 HG23 0.04 0.01 -0.37 -0.04 0.95 0.59 1onpB1 MET 56 H 0.02 0.46 0.21 -0.55 8.47 8.61 1onpB1 MET 56 HA 0.01 0.08 0.63 -0.75 4.52 4.49 1onpB1 MET 56 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 1onpB1 MET 56 HB3 0.01 -0.05 -0.02 -0.04 2.03 1.94 1onpB1 MET 56 HG2 0.02 0.08 -0.32 -0.04 2.63 2.37 1onpB1 MET 56 HG3 0.01 0.01 -0.30 -0.04 2.56 2.24 1onpB1 MET 56 HE3 0.01 -0.03 -0.62 -0.04 2.10 1.42 1onpB1 ASP 57 H 0.01 0.41 0.21 -0.55 8.40 8.48 1onpB1 ASP 57 HA 0.00 0.13 0.60 -0.75 4.63 4.61 1onpB1 ASP 57 HB2 0.00 0.12 0.21 -0.04 2.71 3.00 1onpB1 ASP 57 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 1onpB1 ASP 58 H 0.01 0.15 0.03 -0.55 8.40 8.04 1onpB1 ASP 58 HA 0.00 0.22 0.80 -0.75 4.63 4.90 1onpB1 ASP 58 HB2 0.00 -0.06 0.15 -0.04 2.71 2.75 1onpB1 ASP 58 HB3 0.00 0.17 0.01 -0.04 2.70 2.84 1onpB1 GLU 59 H 0.01 0.24 0.15 -0.55 8.60 8.45 1onpB1 GLU 59 HA 0.01 0.10 0.36 -0.75 4.29 4.00 1onpB1 GLU 59 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 1onpB1 GLU 59 HB3 0.00 -0.01 0.10 -0.04 1.99 2.05 1onpB1 GLU 59 HG2 0.01 0.08 -0.03 -0.04 2.34 2.35 1onpB1 GLU 59 HG3 0.01 0.02 -0.23 -0.04 2.34 2.09 1onpB1 ALA 60 H 0.00 0.08 -0.08 -0.55 8.40 7.85 1onpB1 ALA 60 HA 0.00 0.14 0.36 -0.75 4.34 4.09 1onpB1 ALA 60 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1onpB1 SER 61 H 0.01 0.01 -0.24 -0.55 8.46 7.68 1onpB1 SER 61 HA 0.01 0.07 0.33 -0.75 4.49 4.14 1onpB1 SER 61 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 1onpB1 SER 61 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1onpB1 ALA 62 H 0.01 0.44 -0.08 -0.55 8.40 8.22 1onpB1 ALA 62 HA 0.01 -0.02 0.46 -0.75 4.34 4.04 1onpB1 ALA 62 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1onpB1 LYS 63 H 0.01 0.80 -0.04 -0.55 8.42 8.63 1onpB1 LYS 63 HA 0.01 0.07 0.43 -0.75 4.32 4.08 1onpB1 LYS 63 HB2 0.01 -0.05 0.08 -0.04 1.87 1.86 1onpB1 LYS 63 HB3 0.00 0.15 0.11 -0.04 1.79 2.01 1onpB1 LYS 63 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 1onpB1 LYS 63 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 1onpB1 LYS 63 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1onpB1 LYS 63 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1onpB1 LYS 63 HE2 0.00 0.13 0.01 -0.04 2.99 3.09 1onpB1 LYS 63 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1onpB1 LEU 64 H 0.01 0.25 -0.52 -0.55 8.37 7.56 1onpB1 LEU 64 HA 0.00 0.16 0.70 -0.75 4.35 4.47 1onpB1 LEU 64 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 1onpB1 LEU 64 HB3 0.01 0.13 0.15 -0.04 1.64 1.88 1onpB1 LEU 64 HG 0.00 0.03 0.04 -0.04 1.64 1.68 1onpB1 LEU 64 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1onpB1 LEU 64 HD23 0.00 -0.04 -0.21 -0.04 0.89 0.61 1onpB1 LEU 65 H 0.01 0.40 0.15 -0.55 8.37 8.37 1onpB1 LEU 65 HA 0.01 0.03 0.50 -0.75 4.35 4.14 1onpB1 LEU 65 HB2 0.01 -0.10 0.06 -0.04 1.64 1.57 1onpB1 LEU 65 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 1onpB1 LEU 65 HG 0.01 0.13 -0.41 -0.04 1.64 1.32 1onpB1 LEU 65 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.81 1onpB1 LEU 65 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.64 1onpB1 LYS 66 H 0.01 0.79 -0.05 -0.55 8.42 8.61 1onpB1 LYS 66 HA 0.00 0.09 0.32 -0.75 4.32 3.98 1onpB1 LYS 66 HB2 0.01 0.30 0.16 -0.04 1.87 2.30 1onpB1 LYS 66 HB3 0.00 0.03 -0.02 -0.04 1.79 1.76 1onpB1 LYS 66 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1onpB1 LYS 66 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 1onpB1 LYS 66 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.52 1onpB1 LYS 66 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1onpB1 LYS 66 HE2 0.01 0.08 0.08 -0.04 2.99 3.11 1onpB1 LYS 66 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1onpB1 THR 67 H 0.00 0.04 -0.93 -0.55 8.28 6.84 1onpB1 THR 67 HA 0.00 0.12 0.54 -0.75 4.39 4.30 1onpB1 THR 67 HB 0.00 0.12 0.20 -0.04 4.32 4.60 1onpB1 THR 67 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 1onpB1 MET 68 H 0.00 0.47 0.08 -0.55 8.47 8.48 1onpB1 MET 68 HA 0.00 0.07 0.55 -0.75 4.52 4.39 1onpB1 MET 68 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1onpB1 MET 68 HB3 0.00 -0.01 0.09 -0.04 2.03 2.07 1onpB1 MET 68 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 1onpB1 MET 68 HG3 0.00 0.37 0.19 -0.04 2.56 3.08 1onpB1 MET 68 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1onpB1 LEU 69 H 0.00 0.41 -0.31 -0.55 8.37 7.92 1onpB1 LEU 69 HA -0.00 0.00 0.39 -0.75 4.35 3.98 1onpB1 LEU 69 HB2 -0.00 0.11 -0.01 -0.04 1.64 1.69 1onpB1 LEU 69 HB3 -0.01 0.18 -0.05 -0.04 1.64 1.73 1onpB1 LEU 69 HG 0.01 0.08 -0.02 -0.04 1.64 1.67 1onpB1 LEU 69 HD13 0.00 0.00 -0.21 -0.04 0.93 0.68 1onpB1 LEU 69 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1onpB1 GLN 70 H -0.00 0.13 -0.43 -0.55 8.47 7.62 1onpB1 GLN 70 HA -0.01 0.08 0.36 -0.75 4.36 4.04 1onpB1 GLN 70 HB2 -0.00 0.19 0.24 -0.04 2.15 2.54 1onpB1 GLN 70 HB3 -0.00 0.27 0.24 -0.04 2.02 2.49 1onpB1 GLN 70 HG2 -0.00 -0.07 -0.01 -0.04 2.40 2.28 1onpB1 GLN 70 HG3 -0.00 0.00 -0.15 -0.04 2.39 2.20 1onpB1 GLN 70 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1onpB1 GLN 70 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 1onpB1 GLN 71 H -0.00 0.42 -0.20 -0.55 8.47 8.15 1onpB1 GLN 71 HA -0.00 -0.02 0.33 -0.75 4.36 3.91 1onpB1 GLN 71 HB2 -0.00 0.38 0.21 -0.04 2.15 2.70 1onpB1 GLN 71 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.90 1onpB1 GLN 71 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 1onpB1 GLN 71 HG3 -0.00 0.16 0.10 -0.04 2.39 2.61 1onpB1 GLN 71 HE21 0.00 -0.06 0.00 -0.04 6.97 6.87 1onpB1 GLN 71 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1onpB1 GLN 72 H -0.00 0.28 -0.29 -0.55 8.47 7.91 1onpB1 GLN 72 HA -0.01 0.09 0.58 -0.75 4.36 4.26 1onpB1 GLN 72 HB2 -0.01 -0.03 0.00 -0.04 2.15 2.07 1onpB1 GLN 72 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1onpB1 GLN 72 HG2 -0.00 0.23 0.14 -0.04 2.40 2.73 1onpB1 GLN 72 HG3 -0.00 -0.09 -0.01 -0.04 2.39 2.25 1onpB1 GLN 72 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 1onpB1 GLN 72 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1onpB1 GLY 73 H -0.01 0.38 -0.30 -0.55 8.43 7.95 1onpB1 GLY 73 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 1onpB1 GLY 73 HA3 -0.01 0.07 0.61 -0.51 4.01 4.17 1onpB1 SER 74 H -0.01 0.30 -0.05 -0.55 8.46 8.16 1onpB1 SER 74 HA -0.01 0.05 0.35 -0.75 4.49 4.12 1onpB1 SER 74 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 1onpB1 SER 74 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.89 1onpB1 ARG 75 H -0.02 0.18 0.23 -0.55 8.46 8.30 1onpB1 ARG 75 HA -0.03 0.05 0.29 -0.75 4.34 3.90 1onpB1 ARG 75 HB2 -0.02 0.05 0.14 -0.04 1.90 2.02 1onpB1 ARG 75 HB3 -0.03 0.01 0.02 -0.04 1.80 1.76 1onpB1 ARG 75 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 1onpB1 ARG 75 HG3 -0.04 -0.01 0.09 -0.04 1.67 1.66 1onpB1 ARG 75 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.12 1onpB1 ARG 75 HD3 -0.02 0.03 0.03 -0.04 3.22 3.21 1onpB1 THR 76 H -0.03 -0.07 -0.61 -0.55 8.28 7.03 1onpB1 THR 76 HA -0.09 0.10 0.18 -0.75 4.39 3.83 1onpB1 THR 76 HB -0.01 -0.09 -0.14 -0.04 4.32 4.04 1onpB1 THR 76 HG23 -0.01 -0.02 -0.45 -0.04 1.22 0.70 1onpB1 GLU 77 H -0.22 0.32 0.09 -0.55 8.60 8.25 1onpB1 GLU 77 HA -0.06 0.14 0.78 -0.75 4.29 4.39 1onpB1 GLU 77 HB2 -0.18 0.08 0.14 -0.04 2.09 2.10 1onpB1 GLU 77 HB3 -0.32 0.04 0.19 -0.04 1.99 1.86 1onpB1 GLU 77 HG2 0.01 -0.06 -0.21 -0.04 2.34 2.04 1onpB1 GLU 77 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 1onpB1 VAL 78 H -0.00 0.19 0.16 -0.55 8.24 8.04 1onpB1 VAL 78 HA 0.04 0.24 0.99 -0.75 4.13 4.65 1onpB1 VAL 78 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 1onpB1 VAL 78 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.75 1onpB1 VAL 78 HG23 0.01 0.03 -0.24 -0.04 0.95 0.71 1onpB1 LEU 79 H 0.07 0.50 0.36 -0.55 8.37 8.75 1onpB1 LEU 79 HA 0.04 0.17 0.85 -0.75 4.35 4.66 1onpB1 LEU 79 HB2 0.08 0.08 0.07 -0.04 1.64 1.83 1onpB1 LEU 79 HB3 0.04 -0.11 0.15 -0.04 1.64 1.68 1onpB1 LEU 79 HG 0.12 0.04 -0.38 -0.04 1.64 1.38 1onpB1 LEU 79 HD13 0.15 0.02 -0.06 -0.04 0.93 0.99 1onpB1 LEU 79 HD23 0.05 -0.00 0.03 -0.04 0.89 0.93 1onpB1 SER 80 H 0.02 0.22 0.18 -0.55 8.46 8.33 1onpB1 SER 80 HA 0.02 0.22 0.89 -0.75 4.49 4.87 1onpB1 SER 80 HB2 0.01 0.06 -0.44 -0.04 3.95 3.54 1onpB1 SER 80 HB3 0.01 0.02 -0.11 -0.04 3.93 3.81 1onpB1 GLY 81 H 0.01 0.13 -0.06 -0.55 8.43 7.95 1onpB1 GLY 81 HA2 0.00 0.20 0.45 -0.51 4.01 4.15 1onpB1 GLY 81 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 1onpB1 GLN 82 H -0.00 0.14 0.20 -0.55 8.47 8.27 1onpB1 GLN 82 HA -0.01 0.10 0.47 -0.75 4.36 4.17 1onpB1 GLN 82 HB2 -0.01 0.02 0.15 -0.04 2.15 2.28 1onpB1 GLN 82 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 1onpB1 GLN 82 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.20 1onpB1 GLN 82 HG3 -0.01 0.00 0.04 -0.04 2.39 2.38 1onpB1 GLN 82 HE21 -0.00 0.01 0.04 -0.04 6.97 6.97 1onpB1 GLN 82 HE22 -0.00 0.11 0.08 -0.04 7.69 7.84 1onpB1 GLN 83 H -0.01 0.11 0.03 -0.55 8.47 8.06 1onpB1 GLN 83 HA -0.02 0.07 0.35 -0.75 4.36 4.01 1onpB1 GLN 83 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 1onpB1 GLN 83 HB3 -0.01 0.03 0.04 -0.04 2.02 2.03 1onpB1 GLN 83 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.36 1onpB1 GLN 83 HG3 -0.02 0.06 -0.15 -0.04 2.39 2.24 1onpB1 GLN 83 HE21 -0.03 0.05 -0.05 -0.04 6.97 6.90 1onpB1 GLN 83 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.60 1onpB1 ALA 84 H -0.01 0.17 -0.38 -0.55 8.40 7.64 1onpB1 ALA 84 HA -0.03 0.07 0.28 -0.75 4.34 3.90 1onpB1 ALA 84 HB3 0.00 0.08 -0.05 -0.04 1.41 1.39 1onpB1 ALA 85 H -0.02 0.26 -0.28 -0.55 8.40 7.82 1onpB1 ALA 85 HA -0.03 0.06 0.34 -0.75 4.34 3.96 1onpB1 ALA 85 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 1onpB1 CYS 86 H -0.03 0.51 -0.06 -0.55 8.50 8.37 1onpB1 CYS 86 HA -0.04 -0.01 0.36 -0.75 4.58 4.13 1onpB1 CYS 86 HB2 -0.04 0.12 0.06 -0.04 2.97 3.07 1onpB1 CYS 86 HB3 -0.04 0.05 -0.03 -0.04 2.97 2.90 1onpB1 ASP 87 H -0.05 0.50 -0.43 -0.55 8.40 7.87 1onpB1 ASP 87 HA -0.07 0.07 0.35 -0.75 4.63 4.23 1onpB1 ASP 87 HB2 -0.08 0.13 0.08 -0.04 2.71 2.81 1onpB1 ASP 87 HB3 -0.12 -0.02 -0.07 -0.04 2.70 2.45 1onpB1 MET 88 H -0.08 0.28 -0.35 -0.55 8.47 7.78 1onpB1 MET 88 HA -0.16 0.08 0.45 -0.75 4.52 4.13 1onpB1 MET 88 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 1onpB1 MET 88 HB3 -0.05 -0.07 -0.12 -0.04 2.03 1.75 1onpB1 MET 88 HG2 -0.08 0.31 -0.10 -0.04 2.63 2.72 1onpB1 MET 88 HG3 -0.02 -0.11 -0.23 -0.04 2.56 2.15 1onpB1 MET 88 HE3 -0.36 -0.03 -0.21 -0.04 2.10 1.46 1onpB1 ALA 89 H -0.06 0.32 -0.34 -0.55 8.40 7.78 1onpB1 ALA 89 HA -0.04 0.06 0.39 -0.75 4.34 3.99 1onpB1 ALA 89 HB3 -0.05 -0.05 -0.03 -0.04 1.41 1.24 1onpB1 ALA 90 H -0.06 0.15 -0.39 -0.55 8.40 7.55 1onpB1 ALA 90 HA -0.04 0.28 0.63 -0.75 4.34 4.46 1onpB1 ALA 90 HB3 -0.05 -0.05 -0.01 -0.04 1.41 1.27 1onpB1 LEU 91 H -0.06 0.05 -0.59 -0.55 8.37 7.21 1onpB1 LEU 91 HA -0.07 -0.11 0.31 -0.75 4.35 3.73 1onpB1 LEU 91 HB2 -0.07 0.21 -0.00 -0.04 1.64 1.74 1onpB1 LEU 91 HB3 -0.03 -0.07 -0.17 -0.04 1.64 1.33 1onpB1 LEU 91 HG -0.08 -0.10 -0.01 -0.04 1.64 1.41 1onpB1 LEU 91 HD13 -0.27 -0.03 -0.01 -0.04 0.93 0.58 1onpB1 LEU 91 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.65 1onpB1 GLU 92 H -0.02 -0.01 0.15 -0.55 8.60 8.17 1onpB1 GLU 92 HA -0.01 0.19 0.45 -0.75 4.29 4.17 1onpB1 GLU 92 HB2 -0.01 -0.05 0.19 -0.04 2.09 2.18 1onpB1 GLU 92 HB3 0.01 -0.12 0.16 -0.04 1.99 2.00 1onpB1 GLU 92 HG2 -0.00 0.07 0.07 -0.04 2.34 2.44 1onpB1 GLU 92 HG3 0.00 -0.07 0.04 -0.04 2.34 2.27 1onpB1 ASP 93 H 0.01 -0.03 -0.08 -0.55 8.40 7.75 1onpB1 ASP 93 HA 0.02 0.20 0.44 -0.75 4.63 4.53 1onpB1 ASP 93 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 1onpB1 ASP 93 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 1onpB1 VAL 94 H 0.01 0.43 -0.68 -0.55 8.24 7.44 1onpB1 VAL 94 HA 0.03 0.06 0.73 -0.75 4.13 4.20 1onpB1 VAL 94 HB -0.00 0.19 -0.12 -0.04 2.12 2.15 1onpB1 VAL 94 HG13 0.01 -0.04 -0.22 -0.04 0.97 0.68 1onpB1 VAL 94 HG23 0.01 -0.06 -0.24 -0.04 0.95 0.63 1onpB1 ASP 95 H 0.04 0.56 0.41 -0.55 8.40 8.86 1onpB1 ASP 95 HA 0.04 0.20 0.86 -0.75 4.63 4.97 1onpB1 ASP 95 HB2 0.07 -0.12 0.34 -0.04 2.71 2.96 1onpB1 ASP 95 HB3 0.07 0.01 0.10 -0.04 2.70 2.84 1onpB1 GLN 96 H 0.05 0.26 0.30 -0.55 8.47 8.54 1onpB1 GLN 96 HA 0.03 0.49 1.07 -0.75 4.36 5.20 1onpB1 GLN 96 HB2 0.03 -0.17 -0.08 -0.04 2.15 1.89 1onpB1 GLN 96 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1onpB1 GLN 96 HG2 0.10 0.12 -0.22 -0.04 2.40 2.36 1onpB1 GLN 96 HG3 0.11 -0.10 -0.04 -0.04 2.39 2.31 1onpB1 GLN 96 HE21 0.27 0.55 0.12 -0.04 6.97 7.86 1onpB1 GLN 96 HE22 0.17 -0.02 -0.01 -0.04 7.69 7.79 1onpB1 VAL 97 H -0.01 0.40 0.23 -0.55 8.24 8.30 1onpB1 VAL 97 HA -0.02 0.28 1.00 -0.75 4.13 4.64 1onpB1 VAL 97 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 1onpB1 VAL 97 HG13 -0.03 -0.07 -0.36 -0.04 0.97 0.47 1onpB1 VAL 97 HG23 -0.02 0.05 -0.23 -0.04 0.95 0.72 1onpB1 MET 98 H -0.04 0.55 0.25 -0.55 8.47 8.70 1onpB1 MET 98 HA -0.05 0.26 0.63 -0.75 4.52 4.61 1onpB1 MET 98 HB2 -0.07 0.13 0.07 -0.04 2.15 2.24 1onpB1 MET 98 HB3 -0.05 -0.16 0.27 -0.04 2.03 2.05 1onpB1 MET 98 HG2 -0.06 0.03 -0.07 -0.04 2.63 2.50 1onpB1 MET 98 HG3 -0.04 -0.20 -0.13 -0.04 2.56 2.15 1onpB1 MET 98 HE3 -0.07 0.02 -0.07 -0.04 2.10 1.94 1onpB1 ALA 99 H -0.03 0.55 0.10 -0.55 8.40 8.47 1onpB1 ALA 99 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 1onpB1 ALA 99 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 1onpB1 ALA 100 H -0.02 0.53 0.19 -0.55 8.40 8.55 1onpB1 ALA 100 HA -0.01 0.29 0.65 -0.75 4.34 4.52 1onpB1 ALA 100 HB3 -0.02 -0.03 -0.05 -0.04 1.41 1.28 1onpB1 ILE 101 H -0.01 0.09 -0.09 -0.55 8.25 7.69 1onpB1 ILE 101 HA -0.00 -0.06 0.51 -0.75 4.18 3.87 1onpB1 ILE 101 HB -0.00 0.04 -0.06 -0.04 1.89 1.81 1onpB1 ILE 101 HG12 -0.00 -0.07 -0.18 -0.04 1.49 1.19 1onpB1 ILE 101 HG13 -0.01 -0.08 -1.02 -0.04 1.21 0.07 1onpB1 ILE 101 HG23 -0.00 -0.02 -0.38 -0.04 0.93 0.49 1onpB1 ILE 101 HD13 -0.00 0.02 -0.22 -0.04 0.88 0.64 1onpB1 VAL 102 H -0.00 0.11 0.20 -0.55 8.24 7.99 1onpB1 VAL 102 HA -0.01 0.23 0.80 -0.75 4.13 4.39 1onpB1 VAL 102 HB -0.01 -0.10 0.09 -0.04 2.12 2.06 1onpB1 VAL 102 HG13 -0.01 0.05 0.05 -0.04 0.97 1.02 1onpB1 VAL 102 HG23 -0.01 0.00 0.07 -0.04 0.95 0.98 1onpB1 GLY 103 H -0.02 0.13 0.17 -0.55 8.43 8.17 1onpB1 GLY 103 HA2 -0.02 0.11 0.31 -0.51 4.01 3.90 1onpB1 GLY 103 HA3 -0.01 0.15 0.83 -0.51 4.01 4.47 1onpB1 ALA 104 H -0.01 0.23 0.18 -0.55 8.40 8.25 1onpB1 ALA 104 HA -0.02 0.14 0.61 -0.75 4.34 4.32 1onpB1 ALA 104 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 1onpB1 ALA 105 H -0.00 0.03 -0.10 -0.55 8.40 7.78 1onpB1 ALA 105 HA -0.00 0.09 0.34 -0.75 4.34 4.01 1onpB1 ALA 105 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.38 1onpB1 GLY 106 H 0.00 0.05 -0.77 -0.55 8.43 7.16 1onpB1 GLY 106 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 1onpB1 GLY 106 HA3 0.01 0.29 0.08 -0.51 4.01 3.89 1onpB1 LEU 107 H 0.03 0.24 -0.35 -0.55 8.37 7.75 1onpB1 LEU 107 HA 0.27 0.08 0.37 -0.75 4.35 4.32 1onpB1 LEU 107 HB2 0.05 0.10 0.10 -0.04 1.64 1.85 1onpB1 LEU 107 HB3 0.16 -0.00 0.01 -0.04 1.64 1.77 1onpB1 LEU 107 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1onpB1 LEU 107 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1onpB1 LEU 107 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.58 1onpB1 LEU 108 H 0.03 0.20 -0.21 -0.55 8.37 7.84 1onpB1 LEU 108 HA -0.02 0.15 0.64 -0.75 4.35 4.37 1onpB1 LEU 108 HB2 -0.00 0.04 0.07 -0.04 1.64 1.71 1onpB1 LEU 108 HB3 -0.02 0.04 -0.10 -0.04 1.64 1.52 1onpB1 LEU 108 HG 0.01 -0.07 -0.04 -0.04 1.64 1.49 1onpB1 LEU 108 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 1onpB1 LEU 108 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 1onpB1 PRO 109 HA -0.05 0.11 0.46 -0.51 4.44 4.46 1onpB1 PRO 109 HB2 -0.02 0.04 -0.14 -0.04 2.28 2.13 1onpB1 PRO 109 HB3 -0.03 0.07 -0.23 -0.04 2.02 1.79 1onpB1 PRO 109 HG2 -0.01 0.05 -0.03 -0.04 2.03 1.99 1onpB1 PRO 109 HG3 -0.02 0.02 -0.06 -0.04 2.03 1.93 1onpB1 PRO 109 HD2 0.00 0.07 -0.08 -0.04 3.68 3.64 1onpB1 PRO 109 HD3 -0.00 0.04 0.07 -0.04 3.65 3.71 1onpB1 THR 110 H -0.01 0.42 -0.31 -0.55 8.28 7.83 1onpB1 THR 110 HA -0.05 0.10 0.40 -0.75 4.39 4.09 1onpB1 THR 110 HB 0.11 0.03 0.04 -0.04 4.32 4.46 1onpB1 THR 110 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1onpB1 LEU 111 H -0.16 0.18 -0.39 -0.55 8.37 7.44 1onpB1 LEU 111 HA -0.59 0.06 0.39 -0.75 4.35 3.45 1onpB1 LEU 111 HB2 -0.26 0.40 0.33 -0.04 1.64 2.07 1onpB1 LEU 111 HB3 -0.16 0.14 0.19 -0.04 1.64 1.78 1onpB1 LEU 111 HG -0.15 -0.02 -0.02 -0.04 1.64 1.41 1onpB1 LEU 111 HD13 -0.41 0.00 0.04 -0.04 0.93 0.52 1onpB1 LEU 111 HD23 -0.10 -0.05 -0.01 -0.04 0.89 0.70 1onpB1 ALA 112 H -0.11 0.40 -0.19 -0.55 8.40 7.95 1onpB1 ALA 112 HA -0.09 0.02 0.35 -0.75 4.34 3.87 1onpB1 ALA 112 HB3 -0.06 0.01 0.06 -0.04 1.41 1.39 1onpB1 ALA 113 H -0.09 0.24 -0.52 -0.55 8.40 7.47 1onpB1 ALA 113 HA -0.05 0.38 0.27 -0.75 4.34 4.18 1onpB1 ALA 113 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 1onpB1 ILE 114 H -0.14 0.30 -0.27 -0.55 8.25 7.58 1onpB1 ILE 114 HA -0.07 0.08 0.33 -0.75 4.18 3.76 1onpB1 ILE 114 HB -0.26 0.07 0.21 -0.04 1.89 1.86 1onpB1 ILE 114 HG12 -0.11 0.02 -0.06 -0.04 1.49 1.30 1onpB1 ILE 114 HG13 -0.20 0.22 0.01 -0.04 1.21 1.19 1onpB1 ILE 114 HG23 -0.13 0.01 -0.32 -0.04 0.93 0.45 1onpB1 ILE 114 HD13 -0.45 -0.04 -0.07 -0.04 0.88 0.28 1onpB1 ARG 115 H -0.13 0.66 0.04 -0.55 8.46 8.49 1onpB1 ARG 115 HA -0.07 0.03 0.37 -0.75 4.34 3.92 1onpB1 ARG 115 HB2 -0.07 0.06 0.06 -0.04 1.90 1.90 1onpB1 ARG 115 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 1onpB1 ARG 115 HG2 -0.14 0.16 0.08 -0.04 1.67 1.74 1onpB1 ARG 115 HG3 -0.09 -0.15 -0.09 -0.04 1.67 1.30 1onpB1 ARG 115 HD2 -0.06 0.02 0.01 -0.04 3.22 3.15 1onpB1 ARG 115 HD3 -0.08 0.05 0.03 -0.04 3.22 3.17 1onpB1 ALA 116 H -0.05 0.30 -0.56 -0.55 8.40 7.54 1onpB1 ALA 116 HA -0.03 -0.00 0.50 -0.75 4.34 4.05 1onpB1 ALA 116 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1onpB1 GLY 117 H -0.03 0.47 -0.59 -0.55 8.43 7.74 1onpB1 GLY 117 HA2 0.00 -0.04 0.19 -0.51 4.01 3.66 1onpB1 GLY 117 HA3 0.01 0.09 0.32 -0.51 4.01 3.91 1onpB1 LYS 118 H -0.01 0.30 0.02 -0.55 8.42 8.17 1onpB1 LYS 118 HA 0.03 0.23 0.85 -0.75 4.32 4.68 1onpB1 LYS 118 HB2 -0.01 -0.13 -0.11 -0.04 1.87 1.58 1onpB1 LYS 118 HB3 0.01 0.12 -0.06 -0.04 1.79 1.82 1onpB1 LYS 118 HG2 0.01 0.11 -0.13 -0.04 1.46 1.41 1onpB1 LYS 118 HG3 -0.01 -0.05 -0.25 -0.04 1.46 1.11 1onpB1 LYS 118 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.59 1onpB1 LYS 118 HD3 -0.00 -0.07 -0.32 -0.04 1.68 1.25 1onpB1 LYS 118 HE2 -0.02 -0.14 -0.10 -0.04 2.99 2.68 1onpB1 LYS 118 HE3 -0.02 -0.11 -0.31 -0.04 2.99 2.51 1onpB1 THR 119 H 0.04 0.43 0.30 -0.55 8.28 8.50 1onpB1 THR 119 HA 0.04 0.02 0.58 -0.75 4.39 4.28 1onpB1 THR 119 HB 0.06 -0.03 0.20 -0.04 4.32 4.51 1onpB1 THR 119 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 1onpB1 ILE 120 H -0.04 0.90 0.25 -0.55 8.25 8.81 1onpB1 ILE 120 HA -0.04 0.09 1.04 -0.75 4.18 4.52 1onpB1 ILE 120 HB -0.05 -0.04 -0.01 -0.04 1.89 1.75 1onpB1 ILE 120 HG12 -0.04 -0.07 -0.29 -0.04 1.49 1.05 1onpB1 ILE 120 HG13 -0.02 0.53 -0.44 -0.04 1.21 1.24 1onpB1 ILE 120 HG23 -0.04 -0.07 -0.21 -0.04 0.93 0.57 1onpB1 ILE 120 HD13 -0.05 -0.03 -0.24 -0.04 0.88 0.51 1onpB1 LEU 121 H -0.05 0.23 0.04 -0.55 8.37 8.04 1onpB1 LEU 121 HA -0.11 0.32 0.47 -0.75 4.35 4.27 1onpB1 LEU 121 HB2 -0.06 -0.23 0.13 -0.04 1.64 1.43 1onpB1 LEU 121 HB3 -0.07 0.03 -0.02 -0.04 1.64 1.53 1onpB1 LEU 121 HG -0.04 -0.07 -0.20 -0.04 1.64 1.29 1onpB1 LEU 121 HD13 -0.07 -0.00 -0.14 -0.04 0.93 0.67 1onpB1 LEU 121 HD23 -0.05 0.03 -0.29 -0.04 0.89 0.53 1onpB1 LEU 122 H -0.10 0.52 0.19 -0.55 8.37 8.43 1onpB1 LEU 122 HA -0.04 -0.03 0.43 -0.75 4.35 3.96 1onpB1 LEU 122 HB2 -0.06 0.13 0.03 -0.04 1.64 1.69 1onpB1 LEU 122 HB3 -0.10 0.03 0.05 -0.04 1.64 1.57 1onpB1 LEU 122 HG -0.11 -0.14 -0.08 -0.04 1.64 1.28 1onpB1 LEU 122 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1onpB1 LEU 122 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.76 1onpB1 ALA 123 H -0.03 0.38 0.08 -0.55 8.40 8.28 1onpB1 ALA 123 HA -0.03 0.06 0.83 -0.75 4.34 4.46 1onpB1 ALA 123 HB3 -0.02 0.00 -0.14 -0.04 1.41 1.21 1onpB1 ASN 124 H -0.04 0.29 -0.11 -0.55 8.53 8.12 1onpB1 ASN 124 HA -0.02 0.02 0.48 -0.75 4.76 4.48 1onpB1 ASN 124 HB2 -0.02 -0.23 0.03 -0.04 2.88 2.62 1onpB1 ASN 124 HB3 -0.01 0.27 -0.22 -0.04 2.79 2.78 1onpB1 ASN 124 HD21 0.04 -0.00 -0.05 -0.04 7.03 6.98 1onpB1 ASN 124 HD22 -0.00 0.58 -0.06 -0.04 7.74 8.21 1onpB1 LYS 125 H -0.03 0.13 0.09 -0.55 8.42 8.06 1onpB1 LYS 125 HA -0.06 0.18 0.47 -0.75 4.32 4.16 1onpB1 LYS 125 HB2 -0.03 -0.10 0.15 -0.04 1.87 1.86 1onpB1 LYS 125 HB3 -0.01 0.11 0.02 -0.04 1.79 1.86 1onpB1 LYS 125 HG2 -0.02 -0.07 0.07 -0.04 1.46 1.39 1onpB1 LYS 125 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 1onpB1 LYS 125 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 1onpB1 LYS 125 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1onpB1 LYS 125 HE2 0.04 0.09 -0.07 -0.04 2.99 3.01 1onpB1 LYS 125 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1onpB1 GLU 126 H -0.05 0.07 0.02 -0.55 8.60 8.10 1onpB1 GLU 126 HA -0.09 0.04 0.29 -0.75 4.29 3.78 1onpB1 GLU 126 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.03 1onpB1 GLU 126 HB3 -0.09 0.08 -0.09 -0.04 1.99 1.85 1onpB1 GLU 126 HG2 -0.04 -0.01 -0.10 -0.04 2.34 2.14 1onpB1 GLU 126 HG3 -0.05 0.07 -0.01 -0.04 2.34 2.31 1onpB1 SER 127 H -0.10 0.13 -0.56 -0.55 8.46 7.39 1onpB1 SER 127 HA -0.46 -0.03 0.29 -0.75 4.49 3.53 1onpB1 SER 127 HB2 -0.05 0.16 0.01 -0.04 3.95 4.02 1onpB1 SER 127 HB3 0.02 0.10 -0.09 -0.04 3.93 3.92 1onpB1 LEU 128 H -0.20 0.47 -0.18 -0.55 8.37 7.92 1onpB1 LEU 128 HA -0.46 0.21 0.73 -0.75 4.35 4.07 1onpB1 LEU 128 HB2 -0.08 -0.02 0.01 -0.04 1.64 1.51 1onpB1 LEU 128 HB3 -0.04 0.05 0.04 -0.04 1.64 1.65 1onpB1 LEU 128 HG -0.10 -0.05 -0.14 -0.04 1.64 1.31 1onpB1 LEU 128 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1onpB1 LEU 128 HD23 -0.10 0.06 -0.16 -0.04 0.89 0.65 1onpB1 VAL 129 H -0.14 0.19 -0.10 -0.55 8.24 7.65 1onpB1 VAL 129 HA 0.05 0.15 0.41 -0.75 4.13 4.00 1onpB1 VAL 129 HB -0.05 -0.12 -0.09 -0.04 2.12 1.82 1onpB1 VAL 129 HG13 0.03 0.01 -0.06 -0.04 0.97 0.90 1onpB1 VAL 129 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 1onpB1 THR 130 H -0.23 0.36 -0.17 -0.55 8.28 7.69 1onpB1 THR 130 HA -0.12 0.24 0.93 -0.75 4.39 4.69 1onpB1 THR 130 HB -0.11 -0.02 0.01 -0.04 4.32 4.16 1onpB1 THR 130 HG23 -0.07 -0.03 -0.08 -0.04 1.22 0.99 1onpB1 CYS 131 H -0.47 0.27 -0.12 -0.55 8.50 7.63 1onpB1 CYS 131 HA -0.32 0.12 0.81 -0.75 4.58 4.43 1onpB1 CYS 131 HB2 -1.30 0.23 0.21 -0.04 2.97 2.07 1onpB1 CYS 131 HB3 -0.27 -0.07 0.17 -0.04 2.97 2.76 1onpB1 GLY 132 H -0.63 0.24 -0.41 -0.55 8.43 7.08 1onpB1 GLY 132 HA2 -0.76 0.14 0.53 -0.51 4.01 3.40 1onpB1 GLY 132 HA3 -1.79 0.23 0.29 -0.51 4.01 2.23 1onpB1 ARG 133 H -0.90 0.05 -0.02 -0.55 8.46 7.04 1onpB1 ARG 133 HA -0.74 0.21 0.45 -0.75 4.34 3.51 1onpB1 ARG 133 HB2 -0.16 0.03 0.10 -0.04 1.90 1.83 1onpB1 ARG 133 HB3 -0.24 -0.11 0.09 -0.04 1.80 1.49 1onpB1 ARG 133 HG2 -0.04 -0.01 -0.17 -0.04 1.67 1.41 1onpB1 ARG 133 HG3 0.02 0.06 -0.01 -0.04 1.67 1.71 1onpB1 ARG 133 HD2 0.05 -0.06 0.02 -0.04 3.22 3.19 1onpB1 ARG 133 HD3 0.06 0.05 -0.01 -0.04 3.22 3.28 1onpB1 LEU 134 H -0.24 -0.04 -0.30 -0.55 8.37 7.24 1onpB1 LEU 134 HA -0.04 0.15 0.36 -0.75 4.35 4.08 1onpB1 LEU 134 HB2 0.14 0.05 -0.06 -0.04 1.64 1.74 1onpB1 LEU 134 HB3 0.02 0.06 -0.05 -0.04 1.64 1.62 1onpB1 LEU 134 HG -0.14 -0.12 -0.05 -0.04 1.64 1.28 1onpB1 LEU 134 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1onpB1 LEU 134 HD23 -0.06 0.04 -0.22 -0.04 0.89 0.61 1onpB1 PHE 135 H 0.12 0.44 -0.11 -0.55 8.34 8.23 1onpB1 PHE 135 HA -0.09 0.01 0.39 -0.75 4.62 4.18 1onpB1 PHE 135 HB2 -0.21 0.16 0.23 -0.04 3.15 3.29 1onpB1 PHE 135 HB3 -0.11 0.01 -0.05 -0.04 3.06 2.87 1onpB1 PHE 135 HD2 -0.12 -0.11 -0.03 -0.04 7.28 6.99 1onpB1 PHE 135 HE2 -0.08 -0.13 0.00 -0.04 7.38 7.13 1onpB1 PHE 135 HZ -0.07 -0.08 0.16 -0.04 7.32 7.29 1onpB1 MET 136 H -0.04 0.39 -0.25 -0.55 8.47 8.03 1onpB1 MET 136 HA 0.10 0.13 0.53 -0.75 4.52 4.53 1onpB1 MET 136 HB2 0.13 0.06 0.11 -0.04 2.15 2.41 1onpB1 MET 136 HB3 0.20 0.07 0.06 -0.04 2.03 2.32 1onpB1 MET 136 HG2 0.05 0.01 0.07 -0.04 2.63 2.71 1onpB1 MET 136 HG3 0.37 0.10 0.01 -0.04 2.56 3.00 1onpB1 MET 136 HE3 0.16 0.04 0.06 -0.04 2.10 2.32 1onpB1 ASP 137 H 0.01 0.28 -0.28 -0.55 8.40 7.87 1onpB1 ASP 137 HA 0.02 0.10 0.63 -0.75 4.63 4.62 1onpB1 ASP 137 HB2 -0.00 0.08 0.19 -0.04 2.71 2.93 1onpB1 ASP 137 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 1onpB1 ALA 138 H -0.01 0.34 -0.23 -0.55 8.40 7.95 1onpB1 ALA 138 HA -0.05 0.05 0.49 -0.75 4.34 4.08 1onpB1 ALA 138 HB3 -0.11 0.01 0.05 -0.04 1.41 1.33 1onpB1 VAL 139 H 0.01 0.19 -0.42 -0.55 8.24 7.47 1onpB1 VAL 139 HA 0.02 0.02 0.43 -0.75 4.13 3.85 1onpB1 VAL 139 HB 0.14 0.12 0.17 -0.04 2.12 2.51 1onpB1 VAL 139 HG13 0.27 0.06 -0.06 -0.04 0.97 1.20 1onpB1 VAL 139 HG23 0.05 0.09 0.03 -0.04 0.95 1.07 1onpB1 LYS 140 H -0.02 0.35 -0.16 -0.55 8.42 8.04 1onpB1 LYS 140 HA -0.55 0.06 0.39 -0.75 4.32 3.47 1onpB1 LYS 140 HB2 -0.09 0.02 0.21 -0.04 1.87 1.97 1onpB1 LYS 140 HB3 -0.21 -0.04 0.05 -0.04 1.79 1.55 1onpB1 LYS 140 HG2 -0.25 -0.02 0.01 -0.04 1.46 1.16 1onpB1 LYS 140 HG3 0.00 0.46 0.20 -0.04 1.46 2.09 1onpB1 LYS 140 HD2 0.01 -0.09 0.04 -0.04 1.69 1.61 1onpB1 LYS 140 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1onpB1 LYS 140 HE2 0.16 0.08 -0.07 -0.04 2.99 3.11 1onpB1 LYS 140 HE3 0.14 -0.01 -0.14 -0.04 2.99 2.94 1onpB1 GLN 141 H -0.06 0.45 -0.14 -0.55 8.47 8.17 1onpB1 GLN 141 HA -0.05 -0.05 0.30 -0.75 4.36 3.80 1onpB1 GLN 141 HB2 -0.04 0.04 0.14 -0.04 2.15 2.25 1onpB1 GLN 141 HB3 -0.04 0.02 -0.08 -0.04 2.02 1.88 1onpB1 GLN 141 HG2 -0.04 0.01 0.10 -0.04 2.40 2.43 1onpB1 GLN 141 HG3 -0.03 -0.09 0.03 -0.04 2.39 2.25 1onpB1 GLN 141 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 1onpB1 GLN 141 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.58 1onpB1 SER 142 H -0.03 0.27 -0.34 -0.55 8.46 7.80 1onpB1 SER 142 HA -0.01 0.15 0.96 -0.75 4.49 4.82 1onpB1 SER 142 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1onpB1 SER 142 HB3 -0.03 -0.08 0.03 -0.04 3.93 3.81 1onpB1 LYS 143 H -0.02 0.42 -0.10 -0.55 8.42 8.17 1onpB1 LYS 143 HA 0.13 0.07 0.38 -0.75 4.32 4.14 1onpB1 LYS 143 HB2 0.04 -0.06 -0.35 -0.04 1.87 1.46 1onpB1 LYS 143 HB3 0.09 0.02 0.24 -0.04 1.79 2.10 1onpB1 LYS 143 HG2 0.11 -0.09 0.03 -0.04 1.46 1.46 1onpB1 LYS 143 HG3 0.23 0.02 0.06 -0.04 1.46 1.73 1onpB1 LYS 143 HD2 -0.10 0.12 0.11 -0.04 1.69 1.78 1onpB1 LYS 143 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1onpB1 LYS 143 HE2 0.11 -0.07 0.01 -0.04 2.99 3.00 1onpB1 LYS 143 HE3 0.42 -0.00 0.01 -0.04 2.99 3.38 1onpB1 ALA 144 H 0.06 0.03 -0.02 -0.55 8.40 7.92 1onpB1 ALA 144 HA 0.05 0.20 0.24 -0.75 4.34 4.08 1onpB1 ALA 144 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1onpB1 GLN 145 H 0.05 0.26 -0.18 -0.55 8.47 8.05 1onpB1 GLN 145 HA 0.06 0.22 0.98 -0.75 4.36 4.87 1onpB1 GLN 145 HB2 0.15 0.10 0.01 -0.04 2.15 2.38 1onpB1 GLN 145 HB3 0.08 -0.14 0.19 -0.04 2.02 2.11 1onpB1 GLN 145 HG2 0.20 -0.02 -0.05 -0.04 2.40 2.49 1onpB1 GLN 145 HG3 -0.18 -0.04 -0.34 -0.04 2.39 1.79 1onpB1 GLN 145 HE21 0.01 0.10 0.15 -0.04 6.97 7.19 1onpB1 GLN 145 HE22 -0.19 0.42 0.00 -0.04 7.69 7.89 1onpB1 LEU 146 H -0.01 0.27 0.09 -0.55 8.37 8.17 1onpB1 LEU 146 HA -0.09 0.05 0.58 -0.75 4.35 4.13 1onpB1 LEU 146 HB2 -0.06 0.07 0.09 -0.04 1.64 1.70 1onpB1 LEU 146 HB3 -0.10 -0.13 -0.01 -0.04 1.64 1.36 1onpB1 LEU 146 HG 0.02 0.16 0.01 -0.04 1.64 1.78 1onpB1 LEU 146 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1onpB1 LEU 146 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 1onpB1 LEU 147 H -0.21 0.43 0.19 -0.55 8.37 8.24 1onpB1 LEU 147 HA -0.87 0.19 0.61 -0.75 4.35 3.53 1onpB1 LEU 147 HB2 -0.29 -0.13 -0.04 -0.04 1.64 1.15 1onpB1 LEU 147 HB3 -0.56 -0.01 -0.01 -0.04 1.64 1.02 1onpB1 LEU 147 HG -0.34 0.07 -0.53 -0.04 1.64 0.80 1onpB1 LEU 147 HD13 -0.17 -0.00 -0.10 -0.04 0.93 0.62 1onpB1 LEU 147 HD23 -1.31 0.06 -0.02 -0.04 0.89 -0.42 1onpB1 PRO 148 HA -0.12 0.05 0.59 -0.51 4.44 4.45 1onpB1 PRO 148 HB2 0.07 -0.19 -0.11 -0.04 2.28 2.01 1onpB1 PRO 148 HB3 -0.10 0.01 0.02 -0.04 2.02 1.90 1onpB1 PRO 148 HG2 0.04 0.05 -0.31 -0.04 2.03 1.77 1onpB1 PRO 148 HG3 0.19 0.09 -0.13 -0.04 2.03 2.14 1onpB1 PRO 148 HD2 -0.94 0.20 0.07 -0.04 3.68 2.97 1onpB1 PRO 148 HD3 -0.26 0.19 -0.07 -0.04 3.65 3.47 1onpB1 VAL 149 H -0.04 0.42 0.25 -0.55 8.24 8.32 1onpB1 VAL 149 HA 0.01 0.30 0.66 -0.75 4.13 4.35 1onpB1 VAL 149 HB -0.01 -0.09 -0.13 -0.04 2.12 1.84 1onpB1 VAL 149 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.74 1onpB1 VAL 149 HG23 -0.05 0.06 -0.29 -0.04 0.95 0.63 1onpB1 ASP 150 H 0.04 0.05 0.01 -0.55 8.40 7.95 1onpB1 ASP 150 HA 0.09 0.03 0.41 -0.75 4.63 4.41 1onpB1 ASP 150 HB2 0.07 0.05 0.09 -0.04 2.71 2.88 1onpB1 ASP 150 HB3 0.42 -0.16 0.02 -0.04 2.70 2.95 1onpB1 SER 151 H 0.16 0.10 0.17 -0.55 8.46 8.33 1onpB1 SER 151 HA 0.14 0.14 0.28 -0.75 4.49 4.30 1onpB1 SER 151 HB2 0.52 0.01 0.13 -0.04 3.95 4.57 1onpB1 SER 151 HB3 0.15 -0.10 0.11 -0.04 3.93 4.05 1onpB1 GLU 152 H 0.08 -0.04 -0.23 -0.55 8.60 7.85 1onpB1 GLU 152 HA 0.06 0.32 0.44 -0.75 4.29 4.36 1onpB1 GLU 152 HB2 -0.08 -0.18 0.09 -0.04 2.09 1.88 1onpB1 GLU 152 HB3 -0.18 0.03 -0.02 -0.04 1.99 1.77 1onpB1 GLU 152 HG2 -0.04 0.06 0.13 -0.04 2.34 2.45 1onpB1 GLU 152 HG3 0.03 0.44 0.19 -0.04 2.34 2.96 1onpB1 HIS 153 H 0.16 -0.01 -0.13 -0.55 8.41 7.90 1onpB1 HIS 153 HA 0.30 0.11 0.38 -0.75 4.63 4.66 1onpB1 HIS 153 HB2 0.11 -0.06 -0.05 -0.04 3.26 3.23 1onpB1 HIS 153 HB3 0.31 0.12 -0.04 -0.04 3.20 3.54 1onpB1 HIS 153 HD2 0.24 0.09 -0.10 -0.04 6.97 7.16 1onpB1 HIS 153 HE1 0.05 -0.07 0.03 -0.04 7.75 7.71 1onpB1 ASN 154 H 0.17 0.59 -0.44 -0.55 8.53 8.30 1onpB1 ASN 154 HA 0.08 0.16 0.30 -0.75 4.76 4.55 1onpB1 ASN 154 HB2 0.08 -0.04 -0.34 -0.04 2.88 2.54 1onpB1 ASN 154 HB3 0.09 0.05 -0.11 -0.04 2.79 2.79 1onpB1 ASN 154 HD21 0.26 -0.06 0.01 -0.04 7.03 7.20 1onpB1 ASN 154 HD22 0.01 0.51 0.09 -0.04 7.74 8.31 1onpB1 ALA 155 H 0.12 0.41 -0.27 -0.55 8.40 8.11 1onpB1 ALA 155 HA 0.05 -0.00 0.31 -0.75 4.34 3.94 1onpB1 ALA 155 HB3 0.13 0.05 -0.02 -0.04 1.41 1.52 1onpB1 ILE 156 H 0.03 0.64 -0.17 -0.55 8.25 8.20 1onpB1 ILE 156 HA -0.12 0.04 0.14 -0.75 4.18 3.50 1onpB1 ILE 156 HB -0.20 -0.03 0.00 -0.04 1.89 1.63 1onpB1 ILE 156 HG12 -0.16 0.12 -0.13 -0.04 1.49 1.27 1onpB1 ILE 156 HG13 -0.09 0.14 -0.06 -0.04 1.21 1.16 1onpB1 ILE 156 HG23 -0.78 0.00 -0.17 -0.04 0.93 -0.07 1onpB1 ILE 156 HD13 -0.16 -0.07 -0.19 -0.04 0.88 0.42 1onpB1 PHE 157 H 0.24 0.58 -0.39 -0.55 8.34 8.21 1onpB1 PHE 157 HA 0.06 0.02 0.40 -0.75 4.62 4.35 1onpB1 PHE 157 HB2 0.27 -0.08 0.04 -0.04 3.15 3.34 1onpB1 PHE 157 HB3 0.07 0.07 0.19 -0.04 3.06 3.35 1onpB1 PHE 157 HD2 0.11 -0.03 -0.13 -0.04 7.28 7.19 1onpB1 PHE 157 HE2 -0.24 0.09 -0.00 -0.04 7.38 7.18 1onpB1 PHE 157 HZ -1.13 0.04 -0.03 -0.04 7.32 6.15 1onpB1 GLN 158 H 0.21 0.72 0.00 -0.55 8.47 8.86 1onpB1 GLN 158 HA 0.17 0.01 0.26 -0.75 4.36 4.05 1onpB1 GLN 158 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 1onpB1 GLN 158 HB3 0.03 -0.07 -0.03 -0.04 2.02 1.91 1onpB1 GLN 158 HG2 -0.49 -0.00 -0.01 -0.04 2.40 1.85 1onpB1 GLN 158 HG3 -0.28 0.18 -0.04 -0.04 2.39 2.21 1onpB1 GLN 158 HE21 -0.07 -0.07 -0.12 -0.04 6.97 6.68 1onpB1 GLN 158 HE22 -0.19 -0.02 -0.22 -0.04 7.69 7.23 1onpB1 SER 159 H -0.00 0.24 -0.84 -0.55 8.46 7.31 1onpB1 SER 159 HA 0.02 0.05 0.41 -0.75 4.49 4.21 1onpB1 SER 159 HB2 -0.04 0.07 -0.16 -0.04 3.95 3.78 1onpB1 SER 159 HB3 0.03 -0.14 -0.11 -0.04 3.93 3.67 1onpB1 LEU 160 H -0.10 0.57 -0.36 -0.55 8.37 7.93 1onpB1 LEU 160 HA 0.03 0.01 0.55 -0.75 4.35 4.19 1onpB1 LEU 160 HB2 -0.21 0.12 0.08 -0.04 1.64 1.60 1onpB1 LEU 160 HB3 -0.09 -0.04 0.07 -0.04 1.64 1.54 1onpB1 LEU 160 HG -0.25 0.39 0.03 -0.04 1.64 1.77 1onpB1 LEU 160 HD13 -0.16 -0.05 -0.08 -0.04 0.93 0.60 1onpB1 LEU 160 HD23 -0.22 -0.04 -0.06 -0.04 0.89 0.53 1onpB1 PRO 161 HA 0.06 0.10 0.57 -0.51 4.44 4.65 1onpB1 PRO 161 HB2 0.07 -0.05 0.03 -0.04 2.28 2.29 1onpB1 PRO 161 HB3 0.16 0.05 0.10 -0.04 2.02 2.29 1onpB1 PRO 161 HG2 0.04 -0.08 -0.01 -0.04 2.03 1.94 1onpB1 PRO 161 HG3 0.09 0.16 0.02 -0.04 2.03 2.26 1onpB1 PRO 161 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 1onpB1 PRO 161 HD3 0.24 0.16 0.08 -0.04 3.65 4.09 1onpB1 GLN 162 H 0.05 0.12 0.15 -0.55 8.47 8.24 1onpB1 GLN 162 HA 0.09 0.15 0.43 -0.75 4.36 4.27 1onpB1 GLN 162 HB2 0.08 -0.02 0.19 -0.04 2.15 2.36 1onpB1 GLN 162 HB3 0.18 0.00 -0.02 -0.04 2.02 2.14 1onpB1 GLN 162 HG2 0.10 0.08 0.04 -0.04 2.40 2.57 1onpB1 GLN 162 HG3 0.06 -0.01 0.06 -0.04 2.39 2.47 1onpB1 GLN 162 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 1onpB1 GLN 162 HE22 0.06 0.05 0.01 -0.04 7.69 7.77 1onpB1 PRO 163 HA 0.15 0.08 0.43 -0.51 4.44 4.60 1onpB1 PRO 163 HB2 0.06 0.05 0.06 -0.04 2.28 2.40 1onpB1 PRO 163 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1onpB1 PRO 163 HG2 0.05 0.08 -0.05 -0.04 2.03 2.08 1onpB1 PRO 163 HG3 0.04 0.04 0.04 -0.04 2.03 2.12 1onpB1 PRO 163 HD2 0.06 -0.01 0.14 -0.04 3.68 3.83 1onpB1 PRO 163 HD3 0.06 0.12 0.11 -0.04 3.65 3.90 1onpB1 ILE 164 H 0.04 0.25 -0.89 -0.55 8.25 7.10 1onpB1 ILE 164 HA 0.01 0.13 0.82 -0.75 4.18 4.39 1onpB1 ILE 164 HB -0.02 0.18 -0.04 -0.04 1.89 1.97 1onpB1 ILE 164 HG12 0.01 -0.02 -0.22 -0.04 1.49 1.23 1onpB1 ILE 164 HG13 0.02 -0.11 -0.24 -0.04 1.21 0.85 1onpB1 ILE 164 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 1onpB1 ILE 164 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1onpB1 GLN 165 H 0.01 0.33 0.08 -0.55 8.47 8.34 1onpB1 GLN 165 HA -0.23 0.07 0.48 -0.75 4.36 3.93 1onpB1 GLN 165 HB2 0.01 0.06 0.22 -0.04 2.15 2.40 1onpB1 GLN 165 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 1onpB1 GLN 165 HG2 -1.29 -0.03 -0.07 -0.04 2.40 0.98 1onpB1 GLN 165 HG3 -0.29 0.17 -0.16 -0.04 2.39 2.07 1onpB1 GLN 165 HE21 0.07 -0.07 -0.06 -0.04 6.97 6.88 1onpB1 GLN 165 HE22 -0.25 0.26 -0.11 -0.04 7.69 7.55 1onpB1 HIS 166 H 0.22 0.27 -0.07 -0.55 8.41 8.28 1onpB1 HIS 166 HA 0.39 0.17 0.53 -0.75 4.63 4.96 1onpB1 HIS 166 HB2 0.12 -0.03 -0.05 -0.04 3.26 3.26 1onpB1 HIS 166 HB3 0.16 0.02 0.04 -0.04 3.20 3.38 1onpB1 HIS 166 HD2 0.11 0.04 -0.13 -0.04 6.97 6.95 1onpB1 HIS 166 HE1 -0.41 0.02 -0.02 -0.04 7.75 7.29 1onpB1 ASN 167 H 0.03 0.13 -0.72 -0.55 8.53 7.43 1onpB1 ASN 167 HA -0.25 0.22 0.64 -0.75 4.76 4.62 1onpB1 ASN 167 HB2 -0.05 0.12 0.08 -0.04 2.88 2.99 1onpB1 ASN 167 HB3 -0.32 -0.14 0.12 -0.04 2.79 2.41 1onpB1 ASN 167 HD21 0.11 -0.04 -0.08 -0.04 7.03 6.99 1onpB1 ASN 167 HD22 0.09 0.15 -0.05 -0.04 7.74 7.88 1onpB1 LEU 168 H -0.13 0.25 -0.25 -0.55 8.37 7.68 1onpB1 LEU 168 HA -0.08 0.16 0.49 -0.75 4.35 4.16 1onpB1 LEU 168 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 1onpB1 LEU 168 HB3 -0.02 -0.14 0.12 -0.04 1.64 1.55 1onpB1 LEU 168 HG 0.25 0.08 0.09 -0.04 1.64 2.02 1onpB1 LEU 168 HD13 0.03 0.09 -0.05 -0.04 0.93 0.96 1onpB1 LEU 168 HD23 0.03 -0.06 0.01 -0.04 0.89 0.83 1onpB1 GLY 169 H -0.06 0.22 0.25 -0.55 8.43 8.30 1onpB1 GLY 169 HA2 0.07 0.16 0.36 -0.51 4.01 4.10 1onpB1 GLY 169 HA3 0.15 0.11 0.86 -0.51 4.01 4.62 1onpB1 TYR 170 H -0.55 0.31 -0.27 -0.55 8.29 7.22 1onpB1 TYR 170 HA 0.06 0.15 0.87 -0.75 4.56 4.89 1onpB1 TYR 170 HB2 0.06 -0.04 -0.04 -0.04 3.06 3.00 1onpB1 TYR 170 HB3 0.06 -0.05 0.03 -0.04 2.98 2.98 1onpB1 TYR 170 HD2 0.06 -0.07 -0.21 -0.04 7.15 6.89 1onpB1 TYR 170 HE2 0.06 0.03 -0.08 -0.04 6.85 6.82 1onpB1 ALA 171 H -0.16 0.44 0.19 -0.55 8.40 8.33 1onpB1 ALA 171 HA 0.04 -0.04 0.52 -0.75 4.34 4.10 1onpB1 ALA 171 HB3 -0.02 0.02 0.19 -0.04 1.41 1.56 1onpB1 ASP 172 H 0.05 0.09 0.25 -0.55 8.40 8.23 1onpB1 ASP 172 HA 0.03 0.15 0.52 -0.75 4.63 4.58 1onpB1 ASP 172 HB2 0.04 0.10 0.14 -0.04 2.71 2.95 1onpB1 ASP 172 HB3 0.03 -0.03 0.16 -0.04 2.70 2.83 1onpB1 LEU 173 H 0.00 0.30 0.24 -0.55 8.37 8.37 1onpB1 LEU 173 HA -0.03 0.13 0.37 -0.75 4.35 4.06 1onpB1 LEU 173 HB2 -0.04 -0.22 0.25 -0.04 1.64 1.58 1onpB1 LEU 173 HB3 -0.08 -0.01 -0.02 -0.04 1.64 1.49 1onpB1 LEU 173 HG 0.01 0.32 0.22 -0.04 1.64 2.15 1onpB1 LEU 173 HD13 -0.03 -0.08 -0.13 -0.04 0.93 0.65 1onpB1 LEU 173 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 1onpB1 GLU 174 H -0.03 0.12 0.09 -0.55 8.60 8.23 1onpB1 GLU 174 HA -0.04 0.32 0.40 -0.75 4.29 4.21 1onpB1 GLU 174 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1onpB1 GLU 174 HB3 -0.02 -0.04 0.16 -0.04 1.99 2.04 1onpB1 GLU 174 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1onpB1 GLU 174 HG3 -0.00 0.03 -0.27 -0.04 2.34 2.05 1onpB1 GLN 175 H 0.00 0.09 -0.38 -0.55 8.47 7.63 1onpB1 GLN 175 HA 0.01 0.06 0.46 -0.75 4.36 4.13 1onpB1 GLN 175 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 1onpB1 GLN 175 HB3 0.02 0.09 -0.00 -0.04 2.02 2.09 1onpB1 GLN 175 HG2 0.02 0.00 0.00 -0.04 2.40 2.39 1onpB1 GLN 175 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1onpB1 GLN 175 HE21 0.01 -0.03 0.02 -0.04 6.97 6.94 1onpB1 GLN 175 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1onpB1 ASN 176 H 0.00 0.53 -0.28 -0.55 8.53 8.24 1onpB1 ASN 176 HA 0.03 0.10 0.74 -0.75 4.76 4.88 1onpB1 ASN 176 HB2 0.02 0.32 0.12 -0.04 2.88 3.30 1onpB1 ASN 176 HB3 0.03 -0.06 0.10 -0.04 2.79 2.82 1onpB1 ASN 176 HD21 0.04 -0.05 -0.00 -0.04 7.03 6.98 1onpB1 ASN 176 HD22 0.04 0.02 0.11 -0.04 7.74 7.87 1onpB1 GLY 177 H 0.01 0.35 -0.47 -0.55 8.43 7.78 1onpB1 GLY 177 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1onpB1 GLY 177 HA3 0.10 0.08 0.59 -0.51 4.01 4.27 1onpB1 VAL 178 H -0.08 0.38 -0.24 -0.55 8.24 7.75 1onpB1 VAL 178 HA -0.50 0.18 0.74 -0.75 4.13 3.79 1onpB1 VAL 178 HB -0.16 -0.15 -0.12 -0.04 2.12 1.65 1onpB1 VAL 178 HG13 -0.31 0.02 -0.14 -0.04 0.97 0.50 1onpB1 VAL 178 HG23 -0.37 0.04 -0.08 -0.04 0.95 0.50 1onpB1 VAL 179 H -0.22 0.56 0.11 -0.55 8.24 8.13 1onpB1 VAL 179 HA -0.07 0.10 0.56 -0.75 4.13 3.97 1onpB1 VAL 179 HB -0.08 -0.05 -0.27 -0.04 2.12 1.69 1onpB1 VAL 179 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.65 1onpB1 VAL 179 HG23 -0.02 -0.01 -0.39 -0.04 0.95 0.49 1onpB1 SER 180 H -0.17 0.38 0.14 -0.55 8.46 8.27 1onpB1 SER 180 HA -0.10 0.15 0.32 -0.75 4.49 4.10 1onpB1 SER 180 HB2 -0.06 -0.03 -0.30 -0.04 3.95 3.52 1onpB1 SER 180 HB3 -0.06 0.24 -0.10 -0.04 3.93 3.96 1onpB1 ILE 181 H -0.09 0.52 0.13 -0.55 8.25 8.26 1onpB1 ILE 181 HA -0.16 0.15 1.01 -0.75 4.18 4.42 1onpB1 ILE 181 HB -0.12 -0.02 0.14 -0.04 1.89 1.85 1onpB1 ILE 181 HG12 -0.31 0.10 -0.05 -0.04 1.49 1.19 1onpB1 ILE 181 HG13 -0.18 -0.06 -0.26 -0.04 1.21 0.68 1onpB1 ILE 181 HG23 -0.22 0.00 -0.19 -0.04 0.93 0.47 1onpB1 ILE 181 HD13 -0.28 0.00 -0.13 -0.04 0.88 0.43 1onpB1 LEU 182 H -0.10 0.60 0.05 -0.55 8.37 8.37 1onpB1 LEU 182 HA -0.03 0.21 0.86 -0.75 4.35 4.63 1onpB1 LEU 182 HB2 -0.06 -0.05 -0.04 -0.04 1.64 1.45 1onpB1 LEU 182 HB3 -0.04 -0.04 -0.12 -0.04 1.64 1.40 1onpB1 LEU 182 HG -0.05 0.01 -0.21 -0.04 1.64 1.35 1onpB1 LEU 182 HD13 -0.06 0.02 -0.43 -0.04 0.93 0.43 1onpB1 LEU 182 HD23 -0.09 -0.00 -0.20 -0.04 0.89 0.56 1onpB1 LEU 183 H -0.00 0.77 0.31 -0.55 8.37 8.90 1onpB1 LEU 183 HA -0.03 0.05 0.64 -0.75 4.35 4.25 1onpB1 LEU 183 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 1onpB1 LEU 183 HB3 0.05 0.06 0.21 -0.04 1.64 1.93 1onpB1 LEU 183 HG 0.01 -0.02 -0.19 -0.04 1.64 1.39 1onpB1 LEU 183 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1onpB1 LEU 183 HD23 0.11 -0.01 -0.24 -0.04 0.89 0.72 1onpB1 THR 184 H 0.02 0.22 0.23 -0.55 8.28 8.20 1onpB1 THR 184 HA 0.05 0.29 0.97 -0.75 4.39 4.95 1onpB1 THR 184 HB 0.18 -0.03 -0.07 -0.04 4.32 4.37 1onpB1 THR 184 HG23 0.07 0.01 -0.25 -0.04 1.22 1.00 1onpB1 GLY 185 H 0.05 0.43 0.29 -0.55 8.43 8.65 1onpB1 GLY 185 HA2 -0.02 0.11 0.62 -0.51 4.01 4.21 1onpB1 GLY 185 HA3 -0.06 -0.06 0.29 -0.51 4.01 3.67 1onpB1 SER 186 H -0.06 0.17 0.14 -0.55 8.46 8.17 1onpB1 SER 186 HA -0.08 0.22 0.16 -0.75 4.49 4.04 1onpB1 SER 186 HB2 -0.06 0.18 0.10 -0.04 3.95 4.13 1onpB1 SER 186 HB3 -0.06 0.13 0.17 -0.04 3.93 4.13 1onpB1 GLY 187 H -0.11 -0.03 -0.21 -0.55 8.43 7.53 1onpB1 GLY 187 HA2 -0.28 -0.03 0.22 -0.51 4.01 3.40 1onpB1 GLY 187 HA3 -0.05 0.22 0.83 -0.51 4.01 4.51 1onpB1 GLY 188 H -0.07 -0.09 -0.13 -0.55 8.43 7.60 1onpB1 GLY 188 HA2 -0.08 -0.08 0.07 -0.51 4.01 3.41 1onpB1 GLY 188 HA3 0.01 0.21 0.27 -0.51 4.01 3.99 1onpB1 PRO 189 HA -0.17 0.16 0.54 -0.51 4.44 4.47 1onpB1 PRO 189 HB2 -0.47 0.11 0.11 -0.04 2.28 1.99 1onpB1 PRO 189 HB3 -0.27 0.02 0.12 -0.04 2.02 1.85 1onpB1 PRO 189 HG2 -1.52 0.05 0.06 -0.04 2.03 0.57 1onpB1 PRO 189 HG3 -0.25 -0.02 0.14 -0.04 2.03 1.86 1onpB1 PRO 189 HD2 -0.33 0.02 0.19 -0.04 3.68 3.52 1onpB1 PRO 189 HD3 -0.15 0.09 0.11 -0.04 3.65 3.66 1onpB1 PHE 190 H -0.27 0.17 -0.35 -0.55 8.34 7.33 1onpB1 PHE 190 HA -0.09 0.17 0.83 -0.75 4.62 4.78 1onpB1 PHE 190 HB2 -0.13 0.12 0.10 -0.04 3.15 3.20 1onpB1 PHE 190 HB3 -0.15 -0.00 0.14 -0.04 3.06 3.01 1onpB1 PHE 190 HD2 -0.38 0.10 -0.14 -0.04 7.28 6.82 1onpB1 PHE 190 HE2 -0.61 0.02 -0.09 -0.04 7.38 6.66 1onpB1 PHE 190 HZ -0.14 -0.02 -0.30 -0.04 7.32 6.82 1onpB1 ARG 191 H 0.04 0.26 -0.45 -0.55 8.46 7.76 1onpB1 ARG 191 HA 0.11 0.11 0.45 -0.75 4.34 4.25 1onpB1 ARG 191 HB2 0.14 0.22 -0.05 -0.04 1.90 2.17 1onpB1 ARG 191 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.75 1onpB1 ARG 191 HG2 0.10 -0.04 -0.08 -0.04 1.67 1.61 1onpB1 ARG 191 HG3 0.17 -0.03 0.03 -0.04 1.67 1.80 1onpB1 ARG 191 HD2 0.02 -0.05 -0.13 -0.04 3.22 3.03 1onpB1 ARG 191 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1onpB1 GLU 192 H 0.04 0.08 -0.26 -0.55 8.60 7.91 1onpB1 GLU 192 HA 0.01 0.24 0.84 -0.75 4.29 4.63 1onpB1 GLU 192 HB2 0.01 -0.00 -0.02 -0.04 2.09 2.04 1onpB1 GLU 192 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1onpB1 GLU 192 HG2 0.01 0.04 -0.07 -0.04 2.34 2.28 1onpB1 GLU 192 HG3 0.02 -0.04 -0.31 -0.04 2.34 1.97 1onpB1 THR 193 H 0.03 0.17 -0.43 -0.55 8.28 7.50 1onpB1 THR 193 HA -0.01 0.09 0.48 -0.75 4.39 4.19 1onpB1 THR 193 HB -0.02 0.09 0.03 -0.04 4.32 4.39 1onpB1 THR 193 HG23 -0.12 0.05 -0.19 -0.04 1.22 0.92 1onpB1 PRO 194 HA -0.02 0.03 0.35 -0.51 4.44 4.28 1onpB1 PRO 194 HB2 -0.02 -0.03 -0.08 -0.04 2.28 2.10 1onpB1 PRO 194 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 1onpB1 PRO 194 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.95 1onpB1 PRO 194 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1onpB1 PRO 194 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1onpB1 PRO 194 HD3 -0.02 0.20 0.18 -0.04 3.65 3.97 1onpB1 LEU 195 H -0.02 0.10 0.11 -0.55 8.37 8.01 1onpB1 LEU 195 HA -0.04 0.15 0.35 -0.75 4.35 4.06 1onpB1 LEU 195 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 1onpB1 LEU 195 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.54 1onpB1 LEU 195 HG -0.02 0.01 0.06 -0.04 1.64 1.64 1onpB1 LEU 195 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1onpB1 LEU 195 HD23 -0.06 0.03 0.00 -0.04 0.89 0.82 1onpB1 ARG 196 H -0.02 0.13 -0.19 -0.55 8.46 7.83 1onpB1 ARG 196 HA -0.02 0.04 0.70 -0.75 4.34 4.30 1onpB1 ARG 196 HB2 -0.01 0.01 0.10 -0.04 1.90 1.95 1onpB1 ARG 196 HB3 -0.02 0.02 0.18 -0.04 1.80 1.94 1onpB1 ARG 196 HG2 -0.01 0.03 0.04 -0.04 1.67 1.68 1onpB1 ARG 196 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 1onpB1 ARG 196 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1onpB1 ARG 196 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1onpB1 ASP 197 H -0.04 -0.25 0.15 -0.55 8.40 7.72 1onpB1 ASP 197 HA -0.05 0.03 0.32 -0.75 4.63 4.18 1onpB1 ASP 197 HB2 -0.06 0.25 -0.52 -0.04 2.71 2.34 1onpB1 ASP 197 HB3 -0.10 -0.03 -0.10 -0.04 2.70 2.43 1onpB1 LEU 198 H -0.05 0.12 0.25 -0.55 8.37 8.14 1onpB1 LEU 198 HA -0.25 0.16 0.54 -0.75 4.35 4.04 1onpB1 LEU 198 HB2 0.02 0.02 0.24 -0.04 1.64 1.88 1onpB1 LEU 198 HB3 0.20 -0.03 0.11 -0.04 1.64 1.88 1onpB1 LEU 198 HG -0.06 0.10 0.06 -0.04 1.64 1.69 1onpB1 LEU 198 HD13 -0.02 0.03 0.13 -0.04 0.93 1.03 1onpB1 LEU 198 HD23 -0.10 0.03 0.03 -0.04 0.89 0.81 1onpB1 ALA 199 H -0.01 0.06 0.01 -0.55 8.40 7.92 1onpB1 ALA 199 HA 0.05 -0.13 0.49 -0.75 4.34 3.99 1onpB1 ALA 199 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1onpB1 THR 200 H -0.04 0.13 -0.54 -0.55 8.28 7.28 1onpB1 THR 200 HA 0.01 0.17 0.66 -0.75 4.39 4.47 1onpB1 THR 200 HB -0.02 0.02 0.12 -0.04 4.32 4.39 1onpB1 THR 200 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1onpB1 MET 201 H -0.02 0.21 -0.48 -0.55 8.47 7.62 1onpB1 MET 201 HA -0.18 0.10 0.77 -0.75 4.52 4.46 1onpB1 MET 201 HB2 -0.39 0.05 0.21 -0.04 2.15 1.97 1onpB1 MET 201 HB3 -0.69 0.01 0.04 -0.04 2.03 1.35 1onpB1 MET 201 HG2 -0.47 0.03 0.23 -0.04 2.63 2.38 1onpB1 MET 201 HG3 -1.59 -0.05 0.06 -0.04 2.56 0.94 1onpB1 MET 201 HE3 -0.52 -0.01 -0.04 -0.04 2.10 1.49 1onpB1 THR 202 H -0.01 0.09 0.22 -0.55 8.28 8.03 1onpB1 THR 202 HA 0.07 0.29 0.82 -0.75 4.39 4.81 1onpB1 THR 202 HB -0.00 0.09 0.17 -0.04 4.32 4.53 1onpB1 THR 202 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 1onpB1 PRO 203 HA 0.07 0.11 0.53 -0.51 4.44 4.64 1onpB1 PRO 203 HB2 -0.14 0.02 0.07 -0.04 2.28 2.19 1onpB1 PRO 203 HB3 -0.26 0.02 0.14 -0.04 2.02 1.88 1onpB1 PRO 203 HG2 -0.40 0.18 0.12 -0.04 2.03 1.88 1onpB1 PRO 203 HG3 -1.34 0.10 0.03 -0.04 2.03 0.78 1onpB1 PRO 203 HD2 -0.13 0.09 0.24 -0.04 3.68 3.85 1onpB1 PRO 203 HD3 -0.18 0.20 0.26 -0.04 3.65 3.88 1onpB1 ASP 204 H 0.03 0.12 -0.16 -0.55 8.40 7.85 1onpB1 ASP 204 HA 0.07 0.17 0.52 -0.75 4.63 4.64 1onpB1 ASP 204 HB2 0.03 -0.03 0.04 -0.04 2.71 2.72 1onpB1 ASP 204 HB3 0.06 0.04 -0.01 -0.04 2.70 2.75 1onpB1 GLN 205 H 0.15 0.12 -0.44 -0.55 8.47 7.76 1onpB1 GLN 205 HA 0.10 0.12 0.49 -0.75 4.36 4.31 1onpB1 GLN 205 HB2 0.23 0.18 0.08 -0.04 2.15 2.59 1onpB1 GLN 205 HB3 0.27 0.02 0.07 -0.04 2.02 2.34 1onpB1 GLN 205 HG2 0.04 0.05 -0.01 -0.04 2.40 2.45 1onpB1 GLN 205 HG3 0.06 -0.13 0.03 -0.04 2.39 2.30 1onpB1 GLN 205 HE21 -0.06 0.07 0.04 -0.04 6.97 6.98 1onpB1 GLN 205 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1onpB1 ALA 206 H 0.33 0.18 -0.55 -0.55 8.40 7.82 1onpB1 ALA 206 HA 0.38 0.14 0.85 -0.75 4.34 4.96 1onpB1 ALA 206 HB3 0.22 -0.00 -0.01 -0.04 1.41 1.58 1onpB1 CYS 207 H -0.79 0.23 -0.24 -0.55 8.50 7.15 1onpB1 CYS 207 HA -0.13 -0.06 0.47 -0.75 4.58 4.10 1onpB1 CYS 207 HB2 0.02 0.34 -0.35 -0.04 2.97 2.94 1onpB1 CYS 207 HB3 -0.08 -0.02 0.11 -0.04 2.97 2.94 1onpB1 ARG 208 H -0.24 0.05 0.02 -0.55 8.46 7.74 1onpB1 ARG 208 HA -0.13 -0.17 0.13 -0.75 4.34 3.42 1onpB1 ARG 208 HB2 -0.13 0.36 0.18 -0.04 1.90 2.28 1onpB1 ARG 208 HB3 -0.06 0.05 0.20 -0.04 1.80 1.95 1onpB1 ARG 208 HG2 -0.06 -0.25 -0.18 -0.04 1.67 1.14 1onpB1 ARG 208 HG3 -0.09 -0.04 -0.52 -0.04 1.67 0.98 1onpB1 ARG 208 HD2 -0.03 -0.15 -0.12 -0.04 3.22 2.89 1onpB1 ARG 208 HD3 -0.04 0.16 -0.12 -0.04 3.22 3.18 1onpB1 HIS 209 H -0.26 -0.06 -0.06 -0.55 8.41 7.48 1onpB1 HIS 209 HA -0.01 0.19 0.60 -0.75 4.63 4.66 1onpB1 HIS 209 HB2 -0.07 -0.05 0.10 -0.04 3.26 3.20 1onpB1 HIS 209 HB3 -0.04 0.09 -0.00 -0.04 3.20 3.20 1onpB1 HIS 209 HD2 -0.14 -0.04 0.07 -0.04 6.97 6.81 1onpB1 HIS 209 HE1 0.01 0.27 -0.14 -0.04 7.75 7.85 1onpB1 PRO 210 HA 0.07 -0.05 0.29 -0.51 4.44 4.24 1onpB1 PRO 210 HB2 0.04 0.05 0.00 -0.04 2.28 2.33 1onpB1 PRO 210 HB3 0.04 -0.00 0.16 -0.04 2.02 2.18 1onpB1 PRO 210 HG2 0.05 0.06 -0.06 -0.04 2.03 2.03 1onpB1 PRO 210 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1onpB1 PRO 210 HD2 0.15 0.05 0.24 -0.04 3.68 4.08 1onpB1 PRO 210 HD3 0.07 0.19 0.28 -0.04 3.65 4.14 1onpB1 ASN 211 H 0.07 0.04 0.14 -0.55 8.53 8.23 1onpB1 ASN 211 HA 0.07 -0.03 0.37 -0.75 4.76 4.42 1onpB1 ASN 211 HB2 0.03 0.21 -0.08 -0.04 2.88 3.01 1onpB1 ASN 211 HB3 0.05 0.14 0.25 -0.04 2.79 3.19 1onpB1 ASN 211 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.91 1onpB1 ASN 211 HD22 -0.00 0.06 -0.11 -0.04 7.74 7.64 1onpB1 TRP 212 H 0.23 -0.05 0.05 -0.55 7.97 7.65 1onpB1 TRP 212 HA -0.02 -0.07 0.29 -0.75 4.62 4.07 1onpB1 TRP 212 HB2 -0.00 0.05 -0.20 -0.04 3.23 3.04 1onpB1 TRP 212 HB3 -0.02 0.23 0.49 -0.04 3.23 3.88 1onpB1 TRP 212 HD1 -0.06 0.16 0.06 -0.04 7.22 7.34 1onpB1 TRP 212 HE1 -0.41 -0.03 -0.01 -0.04 10.20 9.72 1onpB1 TRP 212 HE3 -0.03 -0.05 -0.13 -0.04 7.59 7.34 1onpB1 TRP 212 HZ2 -0.12 -0.11 0.03 -0.04 7.44 7.21 1onpB1 TRP 212 HZ3 -0.02 -0.11 -0.07 -0.04 7.13 6.88 1onpB1 TRP 212 HH2 -0.04 -0.14 0.01 -0.04 7.19 6.98 1onpB1 SER 213 H 0.23 0.05 -0.18 -0.55 8.46 8.02 1onpB1 SER 213 HA -0.12 -0.06 0.40 -0.75 4.49 3.95 1onpB1 SER 213 HB2 -0.06 0.20 -0.26 -0.04 3.95 3.79 1onpB1 SER 213 HB3 0.02 0.52 -0.22 -0.04 3.93 4.20 1onpB1 MET 214 H -0.05 0.11 -0.09 -0.55 8.47 7.89 1onpB1 MET 214 HA -0.03 0.06 0.47 -0.75 4.52 4.26 1onpB1 MET 214 HB2 0.07 0.06 -0.42 -0.04 2.15 1.81 1onpB1 MET 214 HB3 0.05 -0.05 0.11 -0.04 2.03 2.10 1onpB1 MET 214 HG2 0.01 -0.07 -0.00 -0.04 2.63 2.53 1onpB1 MET 214 HG3 -0.00 0.12 0.10 -0.04 2.56 2.74 1onpB1 MET 214 HE3 0.02 0.04 0.06 -0.04 2.10 2.18 1onpB1 GLY 215 H -0.06 0.16 0.03 -0.55 8.43 8.01 1onpB1 GLY 215 HA2 -0.02 0.14 0.55 -0.51 4.01 4.16 1onpB1 GLY 215 HA3 -0.04 0.00 0.32 -0.51 4.01 3.79 1onpB1 ARG 216 H -0.02 0.23 0.13 -0.55 8.46 8.25 1onpB1 ARG 216 HA -0.01 0.15 0.39 -0.75 4.34 4.12 1onpB1 ARG 216 HB2 0.01 -0.12 0.17 -0.04 1.90 1.92 1onpB1 ARG 216 HB3 0.01 0.16 0.08 -0.04 1.80 2.00 1onpB1 ARG 216 HG2 -0.01 0.10 0.08 -0.04 1.67 1.80 1onpB1 ARG 216 HG3 -0.01 -0.11 0.17 -0.04 1.67 1.68 1onpB1 ARG 216 HD2 -0.00 0.03 0.05 -0.04 3.22 3.25 1onpB1 ARG 216 HD3 0.00 -0.04 0.06 -0.04 3.22 3.20 1onpB1 LYS 217 H 0.01 0.07 -0.01 -0.55 8.42 7.94 1onpB1 LYS 217 HA 0.06 0.24 0.60 -0.75 4.32 4.46 1onpB1 LYS 217 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 1onpB1 LYS 217 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 1onpB1 LYS 217 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 1onpB1 LYS 217 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1onpB1 LYS 217 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1onpB1 LYS 217 HD3 0.04 0.10 0.02 -0.04 1.68 1.79 1onpB1 LYS 217 HE2 0.03 0.18 0.13 -0.04 2.99 3.29 1onpB1 LYS 217 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1onpB1 ILE 218 H -0.02 0.11 -0.11 -0.55 8.25 7.69 1onpB1 ILE 218 HA -0.01 0.10 0.50 -0.75 4.18 4.01 1onpB1 ILE 218 HB -0.09 0.04 0.03 -0.04 1.89 1.83 1onpB1 ILE 218 HG12 -0.05 -0.09 0.00 -0.04 1.49 1.32 1onpB1 ILE 218 HG13 -0.07 0.09 -0.13 -0.04 1.21 1.06 1onpB1 ILE 218 HG23 -0.05 0.01 -0.00 -0.04 0.93 0.85 1onpB1 ILE 218 HD13 -0.12 0.03 -0.08 -0.04 0.88 0.67 1onpB1 SER 219 H -0.01 0.45 -0.40 -0.55 8.46 7.95 1onpB1 SER 219 HA -0.05 0.07 0.52 -0.75 4.49 4.28 1onpB1 SER 219 HB2 -0.06 0.36 0.18 -0.04 3.95 4.39 1onpB1 SER 219 HB3 -0.00 0.38 -0.07 -0.04 3.93 4.19 1onpB1 VAL 220 H 0.07 0.32 -0.23 -0.55 8.24 7.85 1onpB1 VAL 220 HA 0.19 0.15 0.55 -0.75 4.13 4.26 1onpB1 VAL 220 HB 0.12 0.13 0.16 -0.04 2.12 2.49 1onpB1 VAL 220 HG13 0.11 -0.01 0.08 -0.04 0.97 1.11 1onpB1 VAL 220 HG23 0.31 0.08 0.15 -0.04 0.95 1.45 1onpB1 ASP 221 H 0.02 0.12 -0.39 -0.55 8.40 7.61 1onpB1 ASP 221 HA 0.02 0.06 0.60 -0.75 4.63 4.55 1onpB1 ASP 221 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1onpB1 ASP 221 HB3 -0.01 -0.13 -0.00 -0.04 2.70 2.51 1onpB1 SER 222 H -0.01 0.28 -0.41 -0.55 8.46 7.78 1onpB1 SER 222 HA -0.06 0.01 0.60 -0.75 4.49 4.28 1onpB1 SER 222 HB2 -0.09 0.05 0.18 -0.04 3.95 4.05 1onpB1 SER 222 HB3 -0.06 0.16 0.29 -0.04 3.93 4.28 1onpB1 ALA 223 H 0.01 0.56 -0.03 -0.55 8.40 8.39 1onpB1 ALA 223 HA -0.06 -0.04 0.39 -0.75 4.34 3.88 1onpB1 ALA 223 HB3 -0.08 0.03 0.14 -0.04 1.41 1.46 1onpB1 THR 224 H 0.16 0.23 -0.36 -0.55 8.28 7.77 1onpB1 THR 224 HA 0.28 0.25 0.67 -0.75 4.39 4.84 1onpB1 THR 224 HB -0.04 -0.11 0.07 -0.04 4.32 4.20 1onpB1 THR 224 HG23 -0.23 0.04 0.05 -0.04 1.22 1.04 1onpB1 MET 225 H 0.07 0.04 -0.83 -0.55 8.47 7.20 1onpB1 MET 225 HA -0.06 0.04 0.38 -0.75 4.52 4.13 1onpB1 MET 225 HB2 -0.05 0.20 -0.46 -0.04 2.15 1.81 1onpB1 MET 225 HB3 -0.18 -0.12 0.17 -0.04 2.03 1.85 1onpB1 MET 225 HG2 -0.24 -0.16 0.01 -0.04 2.63 2.20 1onpB1 MET 225 HG3 -0.31 0.27 -0.20 -0.04 2.56 2.28 1onpB1 MET 225 HE3 -0.27 -0.02 -0.11 -0.04 2.10 1.66 1onpB1 MET 226 H 0.01 0.09 -0.15 -0.55 8.47 7.87 1onpB1 MET 226 HA -0.00 0.23 0.34 -0.75 4.52 4.33 1onpB1 MET 226 HB2 -0.01 0.04 -0.01 -0.04 2.15 2.13 1onpB1 MET 226 HB3 -0.00 -0.08 0.01 -0.04 2.03 1.91 1onpB1 MET 226 HG2 -0.00 -0.00 -0.06 -0.04 2.63 2.53 1onpB1 MET 226 HG3 0.01 -0.06 -0.11 -0.04 2.56 2.35 1onpB1 MET 226 HE3 0.03 -0.04 -0.00 -0.04 2.10 2.05 1onpB1 ASN 227 H -0.02 0.45 -0.12 -0.55 8.53 8.30 1onpB1 ASN 227 HA -0.01 0.06 0.40 -0.75 4.76 4.47 1onpB1 ASN 227 HB2 -0.04 -0.12 -0.09 -0.04 2.88 2.59 1onpB1 ASN 227 HB3 -0.06 0.08 -0.12 -0.04 2.79 2.66 1onpB1 ASN 227 HD21 -0.13 0.01 -0.09 -0.04 7.03 6.78 1onpB1 ASN 227 HD22 -0.11 0.04 -0.11 -0.04 7.74 7.51 1onpB1 LYS 228 H -0.06 0.14 -0.17 -0.55 8.42 7.78 1onpB1 LYS 228 HA -0.02 0.08 0.33 -0.75 4.32 3.96 1onpB1 LYS 228 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.75 1onpB1 LYS 228 HB3 -0.10 0.08 0.04 -0.04 1.79 1.77 1onpB1 LYS 228 HG2 -0.08 0.06 -0.17 -0.04 1.46 1.24 1onpB1 LYS 228 HG3 -0.01 -0.03 -0.19 -0.04 1.46 1.19 1onpB1 LYS 228 HD2 -0.07 -0.06 -0.27 -0.04 1.69 1.25 1onpB1 LYS 228 HD3 -0.03 0.11 -0.46 -0.04 1.68 1.26 1onpB1 LYS 228 HE2 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1onpB1 LYS 228 HE3 -0.06 -0.18 -0.05 -0.04 2.99 2.66 1onpB1 GLY 229 H -0.03 0.51 -0.24 -0.55 8.43 8.13 1onpB1 GLY 229 HA2 0.03 0.06 0.27 -0.51 4.01 3.86 1onpB1 GLY 229 HA3 0.01 0.15 0.27 -0.51 4.01 3.93 1onpB1 LEU 230 H 0.05 0.39 -0.50 -0.55 8.37 7.76 1onpB1 LEU 230 HA 0.12 0.07 0.51 -0.75 4.35 4.30 1onpB1 LEU 230 HB2 0.04 0.09 0.14 -0.04 1.64 1.87 1onpB1 LEU 230 HB3 0.06 -0.14 0.03 -0.04 1.64 1.55 1onpB1 LEU 230 HG 0.04 0.25 0.06 -0.04 1.64 1.94 1onpB1 LEU 230 HD13 0.01 -0.06 -0.05 -0.04 0.93 0.80 1onpB1 LEU 230 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.87 1onpB1 GLU 231 H 0.10 0.65 -0.20 -0.55 8.60 8.60 1onpB1 GLU 231 HA 0.23 -0.05 0.57 -0.75 4.29 4.29 1onpB1 GLU 231 HB2 0.08 0.25 0.19 -0.04 2.09 2.57 1onpB1 GLU 231 HB3 0.12 -0.04 0.05 -0.04 1.99 2.08 1onpB1 GLU 231 HG2 0.29 -0.10 0.01 -0.04 2.34 2.49 1onpB1 GLU 231 HG3 0.09 0.04 -0.01 -0.04 2.34 2.42 1onpB1 TYR 232 H 0.23 0.33 -0.39 -0.55 8.29 7.90 1onpB1 TYR 232 HA 0.02 0.06 0.40 -0.75 4.56 4.29 1onpB1 TYR 232 HB2 0.01 -0.04 -0.03 -0.04 3.06 2.96 1onpB1 TYR 232 HB3 0.03 0.34 0.09 -0.04 2.98 3.40 1onpB1 TYR 232 HD2 -0.02 0.03 -0.19 -0.04 7.15 6.92 1onpB1 TYR 232 HE2 -0.11 0.05 -0.08 -0.04 6.85 6.66 1onpB1 ILE 233 H 0.25 0.21 -0.34 -0.55 8.25 7.82 1onpB1 ILE 233 HA 0.30 0.09 0.41 -0.75 4.18 4.23 1onpB1 ILE 233 HB 0.24 0.14 0.16 -0.04 1.89 2.40 1onpB1 ILE 233 HG12 0.59 0.00 0.04 -0.04 1.49 2.08 1onpB1 ILE 233 HG13 0.36 0.11 0.04 -0.04 1.21 1.68 1onpB1 ILE 233 HG23 0.43 -0.00 -0.13 -0.04 0.93 1.18 1onpB1 ILE 233 HD13 0.19 -0.02 0.04 -0.04 0.88 1.05 1onpB1 GLU 234 H 0.19 0.30 -0.16 -0.55 8.60 8.39 1onpB1 GLU 234 HA 0.22 0.07 0.30 -0.75 4.29 4.13 1onpB1 GLU 234 HB2 -0.03 0.06 0.02 -0.04 2.09 2.10 1onpB1 GLU 234 HB3 -0.16 -0.00 -0.00 -0.04 1.99 1.79 1onpB1 GLU 234 HG2 -0.00 -0.09 -0.03 -0.04 2.34 2.18 1onpB1 GLU 234 HG3 0.08 0.30 0.14 -0.04 2.34 2.82 1onpB1 ALA 235 H 0.24 0.44 -0.32 -0.55 8.40 8.20 1onpB1 ALA 235 HA 0.24 0.01 0.30 -0.75 4.34 4.13 1onpB1 ALA 235 HB3 0.16 0.05 0.03 -0.04 1.41 1.61 1onpB1 ARG 236 H -0.26 0.47 -0.26 -0.55 8.46 7.87 1onpB1 ARG 236 HA -0.31 -0.03 0.28 -0.75 4.34 3.52 1onpB1 ARG 236 HB2 -0.85 0.11 0.12 -0.04 1.90 1.23 1onpB1 ARG 236 HB3 -1.04 0.01 -0.04 -0.04 1.80 0.69 1onpB1 ARG 236 HG2 -0.97 -0.04 -0.08 -0.04 1.67 0.54 1onpB1 ARG 236 HG3 -1.56 -0.03 -0.05 -0.04 1.67 -0.02 1onpB1 ARG 236 HD2 -0.76 0.16 0.03 -0.04 3.22 2.61 1onpB1 ARG 236 HD3 -0.52 -0.09 -0.50 -0.04 3.22 2.07 1onpB1 TRP 237 H 0.11 0.30 -0.34 -0.55 7.97 7.49 1onpB1 TRP 237 HA 0.08 0.05 0.47 -0.75 4.62 4.47 1onpB1 TRP 237 HB2 0.01 0.03 0.19 -0.04 3.23 3.41 1onpB1 TRP 237 HB3 0.01 -0.00 0.01 -0.04 3.23 3.20 1onpB1 TRP 237 HD1 0.18 0.15 -0.05 -0.04 7.22 7.45 1onpB1 TRP 237 HE1 -0.32 -0.05 -0.02 -0.04 10.20 9.77 1onpB1 TRP 237 HE3 0.06 0.11 -0.02 -0.04 7.59 7.70 1onpB1 TRP 237 HZ2 -0.32 -0.06 -0.03 -0.04 7.44 6.99 1onpB1 TRP 237 HZ3 0.03 0.06 -0.02 -0.04 7.13 7.16 1onpB1 TRP 237 HH2 -0.05 -0.02 -0.01 -0.04 7.19 7.07 1onpB1 LEU 238 H 0.02 1.01 0.13 -0.55 8.37 8.99 1onpB1 LEU 238 HA -0.10 -0.00 0.30 -0.75 4.35 3.79 1onpB1 LEU 238 HB2 -0.30 -0.03 0.01 -0.04 1.64 1.28 1onpB1 LEU 238 HB3 -1.18 -0.02 0.01 -0.04 1.64 0.42 1onpB1 LEU 238 HG -0.65 0.08 -0.15 -0.04 1.64 0.88 1onpB1 LEU 238 HD13 -0.14 0.00 -0.02 -0.04 0.93 0.74 1onpB1 LEU 238 HD23 -0.27 -0.06 -0.08 -0.04 0.89 0.44 1onpB1 PHE 239 H -0.22 0.75 -0.07 -0.55 8.34 8.24 1onpB1 PHE 239 HA 0.03 0.16 0.75 -0.75 4.62 4.80 1onpB1 PHE 239 HB2 -0.03 -0.03 -0.13 -0.04 3.15 2.91 1onpB1 PHE 239 HB3 -0.02 0.01 0.01 -0.04 3.06 3.02 1onpB1 PHE 239 HD2 0.03 0.04 -0.10 -0.04 7.28 7.21 1onpB1 PHE 239 HE2 0.21 -0.04 -0.11 -0.04 7.38 7.40 1onpB1 PHE 239 HZ 0.22 -0.06 -0.05 -0.04 7.32 7.38 1onpB1 ASN 240 H 0.04 0.28 -0.40 -0.55 8.53 7.90 1onpB1 ASN 240 HA 0.01 0.04 0.39 -0.75 4.76 4.44 1onpB1 ASN 240 HB2 0.08 0.24 -0.17 -0.04 2.88 2.99 1onpB1 ASN 240 HB3 0.06 0.27 -0.01 -0.04 2.79 3.07 1onpB1 ASN 240 HD21 0.04 -0.13 -0.02 -0.04 7.03 6.87 1onpB1 ASN 240 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 1onpB1 ALA 241 H -0.11 0.45 0.17 -0.55 8.40 8.37 1onpB1 ALA 241 HA -0.06 0.13 0.90 -0.75 4.34 4.56 1onpB1 ALA 241 HB3 -0.09 0.01 -0.20 -0.04 1.41 1.09 1onpB1 SER 242 H -0.09 0.13 0.17 -0.55 8.46 8.12 1onpB1 SER 242 HA -0.15 0.22 0.78 -0.75 4.49 4.59 1onpB1 SER 242 HB2 -0.05 -0.00 0.11 -0.04 3.95 3.96 1onpB1 SER 242 HB3 -0.06 0.12 0.04 -0.04 3.93 3.99 1onpB1 ALA 243 H -0.09 0.21 0.12 -0.55 8.40 8.09 1onpB1 ALA 243 HA 0.02 0.08 0.24 -0.75 4.34 3.92 1onpB1 ALA 243 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1onpB1 SER 244 H -0.04 -0.08 -0.73 -0.55 8.46 7.07 1onpB1 SER 244 HA -0.01 0.15 0.64 -0.75 4.49 4.51 1onpB1 SER 244 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 1onpB1 SER 244 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1onpB1 GLN 245 H -0.05 0.25 0.08 -0.55 8.47 8.20 1onpB1 GLN 245 HA -0.05 0.27 0.68 -0.75 4.36 4.51 1onpB1 GLN 245 HB2 -0.08 -0.15 0.19 -0.04 2.15 2.07 1onpB1 GLN 245 HB3 -0.07 0.01 0.14 -0.04 2.02 2.05 1onpB1 GLN 245 HG2 -0.05 0.20 0.02 -0.04 2.40 2.53 1onpB1 GLN 245 HG3 -0.05 -0.14 0.10 -0.04 2.39 2.26 1onpB1 GLN 245 HE21 -0.03 -0.15 0.10 -0.04 6.97 6.85 1onpB1 GLN 245 HE22 -0.04 0.12 0.05 -0.04 7.69 7.79 1onpB1 MET 246 H -0.01 0.26 -0.88 -0.55 8.47 7.29 1onpB1 MET 246 HA -0.04 0.13 0.91 -0.75 4.52 4.77 1onpB1 MET 246 HB2 0.05 -0.01 -0.11 -0.04 2.15 2.04 1onpB1 MET 246 HB3 0.24 -0.04 -0.14 -0.04 2.03 2.05 1onpB1 MET 246 HG2 -0.25 -0.02 -0.43 -0.04 2.63 1.90 1onpB1 MET 246 HG3 -0.71 -0.02 -0.18 -0.04 2.56 1.60 1onpB1 MET 246 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.96 1onpB1 GLU 247 H 0.03 0.51 0.29 -0.55 8.60 8.88 1onpB1 GLU 247 HA 0.05 0.13 0.75 -0.75 4.29 4.47 1onpB1 GLU 247 HB2 -0.01 -0.04 -0.08 -0.04 2.09 1.91 1onpB1 GLU 247 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.86 1onpB1 GLU 247 HG2 0.00 0.12 -0.11 -0.04 2.34 2.31 1onpB1 GLU 247 HG3 -0.02 -0.05 -0.61 -0.04 2.34 1.63 1onpB1 VAL 248 H 0.05 0.22 0.15 -0.55 8.24 8.11 1onpB1 VAL 248 HA 0.03 0.38 0.99 -0.75 4.13 4.78 1onpB1 VAL 248 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1onpB1 VAL 248 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1onpB1 VAL 248 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 1onpB1 LEU 249 H 0.02 0.70 0.31 -0.55 8.37 8.86 1onpB1 LEU 249 HA 0.05 0.20 0.98 -0.75 4.35 4.82 1onpB1 LEU 249 HB2 0.04 -0.04 -0.25 -0.04 1.64 1.35 1onpB1 LEU 249 HB3 0.12 -0.07 -0.15 -0.04 1.64 1.49 1onpB1 LEU 249 HG 0.04 -0.00 -0.13 -0.04 1.64 1.51 1onpB1 LEU 249 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1onpB1 LEU 249 HD23 0.24 0.12 -0.01 -0.04 0.89 1.20 1onpB1 ILE 250 H 0.07 1.03 0.38 -0.55 8.25 9.18 1onpB1 ILE 250 HA -0.01 0.22 0.74 -0.75 4.18 4.38 1onpB1 ILE 250 HB 0.04 -0.09 0.02 -0.04 1.89 1.81 1onpB1 ILE 250 HG12 -0.05 -0.04 -0.27 -0.04 1.49 1.10 1onpB1 ILE 250 HG13 0.01 0.02 -0.34 -0.04 1.21 0.86 1onpB1 ILE 250 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1onpB1 ILE 250 HD13 -0.31 -0.01 -0.08 -0.04 0.88 0.44 1onpB1 HIS 251 H 0.07 0.44 -0.11 -0.55 8.41 8.27 1onpB1 HIS 251 HA -0.16 0.37 0.77 -0.75 4.63 4.86 1onpB1 HIS 251 HB2 0.24 0.05 -0.08 -0.04 3.26 3.43 1onpB1 HIS 251 HB3 0.09 -0.05 0.03 -0.04 3.20 3.22 1onpB1 HIS 251 HD2 0.12 0.25 0.01 -0.04 6.97 7.30 1onpB1 HIS 251 HE1 -0.11 0.05 -0.03 -0.04 7.75 7.62 1onpB1 PRO 252 HA -0.12 0.12 0.56 -0.51 4.44 4.49 1onpB1 PRO 252 HB2 -0.16 -0.04 0.05 -0.04 2.28 2.08 1onpB1 PRO 252 HB3 -0.09 0.04 0.05 -0.04 2.02 1.98 1onpB1 PRO 252 HG2 -0.08 -0.00 -0.04 -0.04 2.03 1.86 1onpB1 PRO 252 HG3 -0.06 0.16 0.03 -0.04 2.03 2.12 1onpB1 PRO 252 HD2 -0.22 0.17 0.06 -0.04 3.68 3.65 1onpB1 PRO 252 HD3 -0.07 0.15 -0.37 -0.04 3.65 3.32 1onpB1 GLN 253 H -0.61 0.08 -0.14 -0.55 8.47 7.26 1onpB1 GLN 253 HA -0.12 0.19 0.50 -0.75 4.36 4.17 1onpB1 GLN 253 HB2 -0.25 -0.09 -0.02 -0.04 2.15 1.75 1onpB1 GLN 253 HB3 -0.08 0.00 0.03 -0.04 2.02 1.93 1onpB1 GLN 253 HG2 -0.08 0.10 -0.10 -0.04 2.40 2.28 1onpB1 GLN 253 HG3 -0.11 0.00 -0.04 -0.04 2.39 2.20 1onpB1 GLN 253 HE21 -0.14 -0.04 0.04 -0.04 6.97 6.79 1onpB1 GLN 253 HE22 -0.10 0.01 -0.01 -0.04 7.69 7.55 1onpB1 SER 254 H -0.48 0.21 -0.35 -0.55 8.46 7.28 1onpB1 SER 254 HA 0.31 0.09 0.19 -0.75 4.49 4.32 1onpB1 SER 254 HB2 0.24 0.25 -0.09 -0.04 3.95 4.31 1onpB1 SER 254 HB3 0.49 -0.08 0.15 -0.04 3.93 4.45 1onpB1 VAL 255 H 0.62 -0.08 -0.26 -0.55 8.24 7.97 1onpB1 VAL 255 HA 0.10 0.20 0.57 -0.75 4.13 4.24 1onpB1 VAL 255 HB 0.22 -0.12 0.01 -0.04 2.12 2.19 1onpB1 VAL 255 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.72 1onpB1 VAL 255 HG23 0.07 0.00 -0.15 -0.04 0.95 0.83 1onpB1 ILE 256 H 0.27 -0.03 0.00 -0.55 8.25 7.94 1onpB1 ILE 256 HA 0.00 0.20 0.54 -0.75 4.18 4.17 1onpB1 ILE 256 HB -0.34 -0.07 0.05 -0.04 1.89 1.49 1onpB1 ILE 256 HG12 0.01 0.07 -0.10 -0.04 1.49 1.43 1onpB1 ILE 256 HG13 0.00 -0.09 -0.05 -0.04 1.21 1.03 1onpB1 ILE 256 HG23 -0.00 0.01 -0.22 -0.04 0.93 0.68 1onpB1 ILE 256 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1onpB1 HIS 257 H 0.04 0.66 0.31 -0.55 8.41 8.87 1onpB1 HIS 257 HA 0.18 0.05 0.41 -0.75 4.63 4.52 1onpB1 HIS 257 HB2 0.07 0.05 0.01 -0.04 3.26 3.36 1onpB1 HIS 257 HB3 0.13 -0.02 -0.12 -0.04 3.20 3.15 1onpB1 HIS 257 HD2 0.19 -0.06 -0.71 -0.04 6.97 6.34 1onpB1 HIS 257 HE1 -0.15 0.18 -0.32 -0.04 7.75 7.42 1onpB1 SER 258 H 0.10 0.17 -0.06 -0.55 8.46 8.12 1onpB1 SER 258 HA 0.04 -0.03 0.28 -0.75 4.49 4.03 1onpB1 SER 258 HB2 0.04 0.01 -0.17 -0.04 3.95 3.79 1onpB1 SER 258 HB3 -0.03 0.10 0.01 -0.04 3.93 3.97 1onpB1 MET 259 H -0.04 0.57 0.27 -0.55 8.47 8.72 1onpB1 MET 259 HA -0.03 0.28 1.03 -0.75 4.52 5.05 1onpB1 MET 259 HB2 -0.06 -0.10 -0.06 -0.04 2.15 1.89 1onpB1 MET 259 HB3 -0.04 0.12 0.04 -0.04 2.03 2.10 1onpB1 MET 259 HG2 -0.04 0.03 -0.23 -0.04 2.63 2.35 1onpB1 MET 259 HG3 -0.04 -0.19 -0.42 -0.04 2.56 1.87 1onpB1 MET 259 HE3 -0.14 -0.01 -0.17 -0.04 2.10 1.74 1onpB1 VAL 260 H -0.01 0.66 0.28 -0.55 8.24 8.61 1onpB1 VAL 260 HA -0.15 0.00 0.94 -0.75 4.13 4.17 1onpB1 VAL 260 HB 0.04 0.09 0.05 -0.04 2.12 2.25 1onpB1 VAL 260 HG13 -0.49 -0.00 -0.16 -0.04 0.97 0.28 1onpB1 VAL 260 HG23 -0.19 -0.01 -0.23 -0.04 0.95 0.48 1onpB1 ARG 261 H -0.15 0.45 0.24 -0.55 8.46 8.44 1onpB1 ARG 261 HA 0.01 0.15 0.70 -0.75 4.34 4.45 1onpB1 ARG 261 HB2 -0.07 -0.05 -0.05 -0.04 1.90 1.68 1onpB1 ARG 261 HB3 -0.09 -0.14 -0.01 -0.04 1.80 1.52 1onpB1 ARG 261 HG2 -0.02 0.08 -0.06 -0.04 1.67 1.63 1onpB1 ARG 261 HG3 -0.03 0.02 -0.06 -0.04 1.67 1.55 1onpB1 ARG 261 HD2 -0.05 -0.01 -0.19 -0.04 3.22 2.93 1onpB1 ARG 261 HD3 -0.03 0.02 -0.11 -0.04 3.22 3.06 1onpB1 TYR 262 H 0.13 0.40 0.23 -0.55 8.29 8.51 1onpB1 TYR 262 HA -0.03 0.19 1.05 -0.75 4.56 5.01 1onpB1 TYR 262 HB2 -0.03 0.05 0.12 -0.04 3.06 3.15 1onpB1 TYR 262 HB3 -0.03 -0.10 0.14 -0.04 2.98 2.95 1onpB1 TYR 262 HD2 -0.04 0.09 -0.09 -0.04 7.15 7.07 1onpB1 TYR 262 HE2 -0.05 0.05 -0.04 -0.04 6.85 6.78 1onpB1 GLN 263 H 0.11 0.54 0.23 -0.55 8.47 8.81 1onpB1 GLN 263 HA 0.02 0.06 0.33 -0.75 4.36 4.02 1onpB1 GLN 263 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 1onpB1 GLN 263 HB3 0.02 -0.01 0.00 -0.04 2.02 2.00 1onpB1 GLN 263 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 1onpB1 GLN 263 HG3 0.01 0.11 -0.07 -0.04 2.39 2.40 1onpB1 GLN 263 HE21 0.01 0.00 -0.00 -0.04 6.97 6.95 1onpB1 GLN 263 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 1onpB1 ASP 264 H 0.06 0.10 -0.21 -0.55 8.40 7.80 1onpB1 ASP 264 HA 0.01 0.21 0.74 -0.75 4.63 4.83 1onpB1 ASP 264 HB2 -0.00 0.02 0.18 -0.04 2.71 2.87 1onpB1 ASP 264 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1onpB1 GLY 265 H 0.03 0.46 -0.38 -0.55 8.43 8.00 1onpB1 GLY 265 HA2 0.01 0.03 0.26 -0.51 4.01 3.81 1onpB1 GLY 265 HA3 -0.00 0.12 0.53 -0.51 4.01 4.15 1onpB1 SER 266 H 0.02 -0.01 -0.40 -0.55 8.46 7.52 1onpB1 SER 266 HA -0.02 0.06 0.42 -0.75 4.49 4.20 1onpB1 SER 266 HB2 -0.07 -0.08 0.03 -0.04 3.95 3.79 1onpB1 SER 266 HB3 -0.10 0.08 -0.12 -0.04 3.93 3.76 1onpB1 VAL 267 H -0.01 0.18 0.19 -0.55 8.24 8.05 1onpB1 VAL 267 HA 0.07 0.26 0.89 -0.75 4.13 4.60 1onpB1 VAL 267 HB -0.04 -0.05 0.08 -0.04 2.12 2.07 1onpB1 VAL 267 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 1onpB1 VAL 267 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 1onpB1 LEU 268 H 0.14 0.67 0.27 -0.55 8.37 8.91 1onpB1 LEU 268 HA -0.01 0.09 0.88 -0.75 4.35 4.56 1onpB1 LEU 268 HB2 0.16 0.15 0.18 -0.04 1.64 2.09 1onpB1 LEU 268 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1onpB1 LEU 268 HG -0.09 -0.12 -0.23 -0.04 1.64 1.17 1onpB1 LEU 268 HD13 -0.26 0.03 -0.05 -0.04 0.93 0.61 1onpB1 LEU 268 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.71 1onpB1 ALA 269 H -0.00 0.23 0.18 -0.55 8.40 8.26 1onpB1 ALA 269 HA -0.00 0.24 0.81 -0.75 4.34 4.63 1onpB1 ALA 269 HB3 -0.02 -0.02 -0.15 -0.04 1.41 1.18 1onpB1 GLN 270 H 0.01 0.37 0.25 -0.55 8.47 8.55 1onpB1 GLN 270 HA -0.01 0.20 0.94 -0.75 4.36 4.74 1onpB1 GLN 270 HB2 0.01 0.14 -0.04 -0.04 2.15 2.22 1onpB1 GLN 270 HB3 0.03 -0.11 0.08 -0.04 2.02 1.98 1onpB1 GLN 270 HG2 -0.01 0.01 0.10 -0.04 2.40 2.45 1onpB1 GLN 270 HG3 -0.01 0.05 -0.06 -0.04 2.39 2.33 1onpB1 GLN 270 HE21 0.07 -0.07 -0.20 -0.04 6.97 6.73 1onpB1 GLN 270 HE22 0.01 0.02 -0.11 -0.04 7.69 7.58 1onpB1 LEU 271 H -0.06 0.32 0.21 -0.55 8.37 8.30 1onpB1 LEU 271 HA -0.43 0.28 0.80 -0.75 4.35 4.25 1onpB1 LEU 271 HB2 -0.05 -0.01 -0.13 -0.04 1.64 1.41 1onpB1 LEU 271 HB3 -0.06 0.04 -0.21 -0.04 1.64 1.36 1onpB1 LEU 271 HG 0.13 0.03 -0.15 -0.04 1.64 1.61 1onpB1 LEU 271 HD13 0.24 -0.01 -0.17 -0.04 0.93 0.95 1onpB1 LEU 271 HD23 0.02 -0.07 -0.54 -0.04 0.89 0.26 1onpB1 GLY 272 H -0.35 0.56 0.27 -0.55 8.43 8.37 1onpB1 GLY 272 HA2 -0.13 -0.05 0.34 -0.51 4.01 3.67 1onpB1 GLY 272 HA3 -0.12 0.11 0.56 -0.51 4.01 4.06 1onpB1 GLU 273 H -0.08 0.09 0.17 -0.55 8.60 8.23 1onpB1 GLU 273 HA -0.13 0.17 0.55 -0.75 4.29 4.12 1onpB1 GLU 273 HB2 -0.11 -0.06 0.14 -0.04 2.09 2.02 1onpB1 GLU 273 HB3 -0.14 -0.05 0.15 -0.04 1.99 1.91 1onpB1 GLU 273 HG2 -0.09 0.06 0.09 -0.04 2.34 2.36 1onpB1 GLU 273 HG3 -0.07 -0.09 0.10 -0.04 2.34 2.23 1onpB1 PRO 274 HA -1.50 0.20 0.43 -0.51 4.44 3.06 1onpB1 PRO 274 HB2 -1.22 -0.10 0.07 -0.04 2.28 0.99 1onpB1 PRO 274 HB3 -0.89 0.17 0.12 -0.04 2.02 1.38 1onpB1 PRO 274 HG2 -0.31 -0.03 0.04 -0.04 2.03 1.69 1onpB1 PRO 274 HG3 -0.16 -0.03 0.09 -0.04 2.03 1.90 1onpB1 PRO 274 HD2 -0.19 0.03 0.26 -0.04 3.68 3.74 1onpB1 PRO 274 HD3 -0.20 0.28 0.21 -0.04 3.65 3.90 1onpB1 ASP 275 H -0.32 -0.00 -0.50 -0.55 8.40 7.03 1onpB1 ASP 275 HA -0.22 -0.01 0.36 -0.75 4.63 4.01 1onpB1 ASP 275 HB2 -0.12 0.03 0.07 -0.04 2.71 2.65 1onpB1 ASP 275 HB3 -0.10 0.02 -0.00 -0.04 2.70 2.58 1onpB1 MET 276 H -0.04 0.09 0.18 -0.55 8.47 8.15 1onpB1 MET 276 HA 0.02 0.25 0.59 -0.75 4.52 4.62 1onpB1 MET 276 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 1onpB1 MET 276 HB3 0.07 0.02 0.06 -0.04 2.03 2.14 1onpB1 MET 276 HG2 0.32 0.08 0.04 -0.04 2.63 3.03 1onpB1 MET 276 HG3 0.19 -0.09 0.02 -0.04 2.56 2.64 1onpB1 MET 276 HE3 0.26 -0.03 0.03 -0.04 2.10 2.32 1onpB1 ARG 277 H -0.01 0.05 -0.23 -0.55 8.46 7.72 1onpB1 ARG 277 HA 0.01 0.09 0.34 -0.75 4.34 4.03 1onpB1 ARG 277 HB2 0.01 -0.05 -0.08 -0.04 1.90 1.75 1onpB1 ARG 277 HB3 0.03 0.15 0.05 -0.04 1.80 1.99 1onpB1 ARG 277 HG2 0.02 0.11 0.04 -0.04 1.67 1.79 1onpB1 ARG 277 HG3 0.01 -0.20 0.02 -0.04 1.67 1.47 1onpB1 ARG 277 HD2 0.06 0.30 0.01 -0.04 3.22 3.55 1onpB1 ARG 277 HD3 0.04 -0.05 0.01 -0.04 3.22 3.18 1onpB1 THR 278 H -0.00 0.22 -0.54 -0.55 8.28 7.40 1onpB1 THR 278 HA 0.05 0.07 0.39 -0.75 4.39 4.14 1onpB1 THR 278 HB 0.03 0.18 0.03 -0.04 4.32 4.52 1onpB1 THR 278 HG23 0.06 0.01 -0.23 -0.04 1.22 1.02 1onpB1 PRO 279 HA 0.10 0.14 0.57 -0.51 4.44 4.75 1onpB1 PRO 279 HB2 0.07 0.09 -0.05 -0.04 2.28 2.35 1onpB1 PRO 279 HB3 0.08 0.02 -0.04 -0.04 2.02 2.04 1onpB1 PRO 279 HG2 0.06 0.14 0.12 -0.04 2.03 2.31 1onpB1 PRO 279 HG3 0.10 -0.05 0.04 -0.04 2.03 2.07 1onpB1 PRO 279 HD2 0.02 -0.11 0.00 -0.04 3.68 3.55 1onpB1 PRO 279 HD3 0.06 0.16 0.02 -0.04 3.65 3.85 1onpB1 ILE 280 H 0.04 0.39 -0.33 -0.55 8.25 7.79 1onpB1 ILE 280 HA -0.01 0.06 0.42 -0.75 4.18 3.89 1onpB1 ILE 280 HB -0.01 -0.01 0.01 -0.04 1.89 1.84 1onpB1 ILE 280 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.33 1onpB1 ILE 280 HG13 0.02 0.13 -0.03 -0.04 1.21 1.29 1onpB1 ILE 280 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 1onpB1 ILE 280 HD13 -0.00 -0.07 -0.21 -0.04 0.88 0.56 1onpB1 ALA 281 H 0.04 0.40 -0.32 -0.55 8.40 7.98 1onpB1 ALA 281 HA -0.01 0.04 0.37 -0.75 4.34 3.99 1onpB1 ALA 281 HB3 0.08 0.01 0.01 -0.04 1.41 1.46 1onpB1 HIS 282 H 0.18 0.42 -0.21 -0.55 8.41 8.26 1onpB1 HIS 282 HA 0.13 0.06 0.42 -0.75 4.63 4.49 1onpB1 HIS 282 HB2 0.10 -0.03 0.07 -0.04 3.26 3.37 1onpB1 HIS 282 HB3 0.06 -0.01 0.14 -0.04 3.20 3.35 1onpB1 HIS 282 HD2 0.22 -0.02 -0.05 -0.04 6.97 7.08 1onpB1 HIS 282 HE1 -0.05 0.01 -0.12 -0.04 7.75 7.55 1onpB1 THR 283 H 0.10 0.38 -0.27 -0.55 8.28 7.94 1onpB1 THR 283 HA -0.28 0.07 0.27 -0.75 4.39 3.69 1onpB1 THR 283 HB -0.15 -0.04 -0.10 -0.04 4.32 3.99 1onpB1 THR 283 HG23 -0.09 -0.01 -0.21 -0.04 1.22 0.87 1onpB1 MET 284 H -0.02 0.30 -0.35 -0.55 8.47 7.86 1onpB1 MET 284 HA 0.04 0.02 0.35 -0.75 4.52 4.18 1onpB1 MET 284 HB2 -0.18 0.04 0.08 -0.04 2.15 2.05 1onpB1 MET 284 HB3 -0.59 -0.00 -0.11 -0.04 2.03 1.29 1onpB1 MET 284 HG2 -0.27 -0.06 -0.07 -0.04 2.63 2.19 1onpB1 MET 284 HG3 -0.15 -0.01 -0.03 -0.04 2.56 2.33 1onpB1 MET 284 HE3 -0.90 0.01 -0.15 -0.04 2.10 1.01 1onpB1 ALA 285 H 0.14 0.47 -0.19 -0.55 8.40 8.28 1onpB1 ALA 285 HA 0.25 0.06 0.36 -0.75 4.34 4.25 1onpB1 ALA 285 HB3 0.14 -0.03 -0.23 -0.04 1.41 1.24 1onpB1 TRP 286 H 0.19 0.35 -0.26 -0.55 7.97 7.70 1onpB1 TRP 286 HA -0.07 -0.03 0.30 -0.75 4.62 4.07 1onpB1 TRP 286 HB2 -0.26 0.14 0.10 -0.04 3.23 3.16 1onpB1 TRP 286 HB3 -0.06 0.05 -0.05 -0.04 3.23 3.13 1onpB1 TRP 286 HD1 -0.10 0.01 -0.04 -0.04 7.22 7.04 1onpB1 TRP 286 HE1 0.19 -0.03 -0.05 -0.04 10.20 10.27 1onpB1 TRP 286 HE3 0.02 0.04 -0.21 -0.04 7.59 7.39 1onpB1 TRP 286 HZ2 -0.34 -0.09 -0.15 -0.04 7.44 6.82 1onpB1 TRP 286 HZ3 0.07 -0.01 -0.07 -0.04 7.13 7.08 1onpB1 TRP 286 HH2 -0.38 -0.04 -0.17 -0.04 7.19 6.56 1onpB1 PRO 287 HA -1.15 0.05 0.31 -0.51 4.44 3.14 1onpB1 PRO 287 HB2 -0.48 -0.04 0.12 -0.04 2.28 1.84 1onpB1 PRO 287 HB3 -1.39 0.01 0.09 -0.04 2.02 0.69 1onpB1 PRO 287 HG2 -0.27 -0.01 -0.02 -0.04 2.03 1.69 1onpB1 PRO 287 HG3 -0.37 -0.02 0.07 -0.04 2.03 1.67 1onpB1 PRO 287 HD2 -0.19 0.14 0.38 -0.04 3.68 3.96 1onpB1 PRO 287 HD3 -0.46 0.08 0.15 -0.04 3.65 3.37 1onpB1 ASN 288 H -0.08 0.53 -0.13 -0.55 8.53 8.30 1onpB1 ASN 288 HA -0.04 0.07 0.63 -0.75 4.76 4.67 1onpB1 ASN 288 HB2 -0.06 0.06 -0.01 -0.04 2.88 2.83 1onpB1 ASN 288 HB3 -0.06 -0.09 0.11 -0.04 2.79 2.71 1onpB1 ASN 288 HD21 -0.09 -0.03 -0.02 -0.04 7.03 6.85 1onpB1 ASN 288 HD22 -0.10 -0.00 0.00 -0.04 7.74 7.60 1onpB1 ARG 289 H 0.00 0.18 0.13 -0.55 8.46 8.22 1onpB1 ARG 289 HA 0.09 0.22 0.73 -0.75 4.34 4.63 1onpB1 ARG 289 HB2 0.06 -0.06 -0.05 -0.04 1.90 1.80 1onpB1 ARG 289 HB3 0.09 0.00 -0.00 -0.04 1.80 1.85 1onpB1 ARG 289 HG2 0.10 0.02 -0.53 -0.04 1.67 1.22 1onpB1 ARG 289 HG3 0.09 -0.06 -0.11 -0.04 1.67 1.55 1onpB1 ARG 289 HD2 0.16 -0.07 -0.04 -0.04 3.22 3.23 1onpB1 ARG 289 HD3 0.21 0.15 -0.02 -0.04 3.22 3.52 1onpB1 VAL 290 H 0.11 0.32 0.14 -0.55 8.24 8.26 1onpB1 VAL 290 HA 0.10 0.13 0.78 -0.75 4.13 4.38 1onpB1 VAL 290 HB 0.22 -0.01 0.11 -0.04 2.12 2.40 1onpB1 VAL 290 HG13 0.17 0.00 -0.23 -0.04 0.97 0.87 1onpB1 VAL 290 HG23 0.20 0.07 -0.17 -0.04 0.95 1.01 1onpB1 ASN 291 H 0.11 0.15 0.14 -0.55 8.53 8.38 1onpB1 ASN 291 HA 0.06 0.06 0.54 -0.75 4.76 4.67 1onpB1 ASN 291 HB2 0.05 0.10 0.02 -0.04 2.88 3.01 1onpB1 ASN 291 HB3 0.03 -0.13 0.16 -0.04 2.79 2.80 1onpB1 ASN 291 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1onpB1 ASN 291 HD22 0.02 -0.04 0.04 -0.04 7.74 7.71 1onpB1 SER 292 H 0.05 -0.14 0.22 -0.55 8.46 8.04 1onpB1 SER 292 HA 0.10 0.31 0.71 -0.75 4.49 4.85 1onpB1 SER 292 HB2 0.05 -0.07 -0.06 -0.04 3.95 3.83 1onpB1 SER 292 HB3 0.06 0.18 -0.13 -0.04 3.93 4.00 1onpB1 GLY 293 H 0.02 -0.06 0.17 -0.55 8.43 8.01 1onpB1 GLY 293 HA2 -0.04 0.06 0.30 -0.51 4.01 3.82 1onpB1 GLY 293 HA3 0.02 0.18 0.60 -0.51 4.01 4.29 1onpB1 VAL 294 H 0.01 -0.05 -0.10 -0.55 8.24 7.55 1onpB1 VAL 294 HA -0.01 0.14 0.67 -0.75 4.13 4.18 1onpB1 VAL 294 HB -0.00 0.06 -0.07 -0.04 2.12 2.07 1onpB1 VAL 294 HG13 -0.05 0.02 0.04 -0.04 0.97 0.95 1onpB1 VAL 294 HG23 0.00 -0.02 -0.27 -0.04 0.95 0.63 1onpB1 LYS 295 H -0.03 0.04 0.12 -0.55 8.42 7.99 1onpB1 LYS 295 HA -0.01 0.20 0.51 -0.75 4.32 4.26 1onpB1 LYS 295 HB2 -0.02 0.04 0.06 -0.04 1.87 1.90 1onpB1 LYS 295 HB3 -0.04 -0.11 0.13 -0.04 1.79 1.73 1onpB1 LYS 295 HG2 -0.04 -0.07 -0.64 -0.04 1.46 0.67 1onpB1 LYS 295 HG3 -0.02 0.12 -0.13 -0.04 1.46 1.39 1onpB1 LYS 295 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1onpB1 LYS 295 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.51 1onpB1 LYS 295 HE2 -0.04 0.01 0.02 -0.04 2.99 2.95 1onpB1 LYS 295 HE3 -0.06 -0.13 -0.02 -0.04 2.99 2.74 1onpB1 PRO 296 HA 0.00 0.03 0.50 -0.51 4.44 4.46 1onpB1 PRO 296 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 1onpB1 PRO 296 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1onpB1 PRO 296 HG2 0.01 0.03 0.07 -0.04 2.03 2.11 1onpB1 PRO 296 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1onpB1 PRO 296 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1onpB1 PRO 296 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 1onpB1 LEU 297 H -0.03 0.11 0.20 -0.55 8.37 8.10 1onpB1 LEU 297 HA -0.13 -0.01 0.29 -0.75 4.35 3.74 1onpB1 LEU 297 HB2 -0.09 0.01 0.13 -0.04 1.64 1.65 1onpB1 LEU 297 HB3 -0.39 -0.01 -0.07 -0.04 1.64 1.12 1onpB1 LEU 297 HG -0.19 -0.16 -0.13 -0.04 1.64 1.13 1onpB1 LEU 297 HD13 -0.53 0.02 -0.18 -0.04 0.93 0.20 1onpB1 LEU 297 HD23 -0.27 0.02 -0.16 -0.04 0.89 0.43 1onpB1 ASP 298 H -0.11 0.14 0.10 -0.55 8.40 7.98 1onpB1 ASP 298 HA 0.03 0.12 0.62 -0.75 4.63 4.64 1onpB1 ASP 298 HB2 -0.02 0.11 0.14 -0.04 2.71 2.90 1onpB1 ASP 298 HB3 -0.04 0.08 0.23 -0.04 2.70 2.93 1onpB1 PHE 299 H 0.25 0.31 -0.01 -0.55 8.34 8.34 1onpB1 PHE 299 HA 0.00 0.06 0.09 -0.75 4.62 4.02 1onpB1 PHE 299 HB2 0.00 -0.02 0.02 -0.04 3.15 3.10 1onpB1 PHE 299 HB3 0.01 0.03 -0.00 -0.04 3.06 3.05 1onpB1 PHE 299 HD2 0.00 0.04 -0.02 -0.04 7.28 7.27 1onpB1 PHE 299 HE2 -0.00 0.00 -0.07 -0.04 7.38 7.26 1onpB1 PHE 299 HZ -0.02 0.00 -0.11 -0.04 7.32 7.15 1onpB1 CYS 300 H 0.08 -0.09 -0.81 -0.55 8.50 7.13 1onpB1 CYS 300 HA 0.06 0.12 0.53 -0.75 4.58 4.54 1onpB1 CYS 300 HB2 0.04 -0.10 0.09 -0.04 2.97 2.95 1onpB1 CYS 300 HB3 0.03 0.03 0.01 -0.04 2.97 2.99 1onpB1 LYS 301 H 0.01 0.00 -0.01 -0.55 8.42 7.86 1onpB1 LYS 301 HA -0.00 0.03 0.38 -0.75 4.32 3.98 1onpB1 LYS 301 HB2 -0.02 0.00 0.24 -0.04 1.87 2.05 1onpB1 LYS 301 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.86 1onpB1 LYS 301 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1onpB1 LYS 301 HG3 0.00 -0.06 0.09 -0.04 1.46 1.45 1onpB1 LYS 301 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1onpB1 LYS 301 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1onpB1 LYS 301 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1onpB1 LYS 301 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1onpB1 LEU 302 H -0.00 0.67 0.39 -0.55 8.37 8.88 1onpB1 LEU 302 HA -0.04 -0.00 0.67 -0.75 4.35 4.23 1onpB1 LEU 302 HB2 -0.02 0.12 -0.49 -0.04 1.64 1.21 1onpB1 LEU 302 HB3 -0.00 0.11 -0.20 -0.04 1.64 1.51 1onpB1 LEU 302 HG -0.10 -0.09 -0.05 -0.04 1.64 1.36 1onpB1 LEU 302 HD13 -0.22 0.09 -0.36 -0.04 0.93 0.40 1onpB1 LEU 302 HD23 -0.20 -0.02 -0.12 -0.04 0.89 0.51 1onpB1 SER 303 H -0.02 0.07 0.08 -0.55 8.46 8.05 1onpB1 SER 303 HA -0.00 0.09 0.50 -0.75 4.49 4.32 1onpB1 SER 303 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1onpB1 SER 303 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 1onpB1 ALA 304 H -0.01 0.07 0.15 -0.55 8.40 8.07 1onpB1 ALA 304 HA 0.03 0.12 0.53 -0.75 4.34 4.27 1onpB1 ALA 304 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1onpB1 LEU 305 H 0.04 0.17 0.13 -0.55 8.37 8.16 1onpB1 LEU 305 HA -0.04 0.09 0.87 -0.75 4.35 4.51 1onpB1 LEU 305 HB2 0.12 0.01 0.12 -0.04 1.64 1.85 1onpB1 LEU 305 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.67 1onpB1 LEU 305 HG 0.11 0.07 0.01 -0.04 1.64 1.79 1onpB1 LEU 305 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 1onpB1 LEU 305 HD23 0.14 -0.01 -0.22 -0.04 0.89 0.75 1onpB1 THR 306 H -0.24 0.13 0.18 -0.55 8.28 7.80 1onpB1 THR 306 HA -0.17 0.26 1.06 -0.75 4.39 4.78 1onpB1 THR 306 HB -0.06 0.07 0.08 -0.04 4.32 4.37 1onpB1 THR 306 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.98 1onpB1 PHE 307 H 0.06 0.25 0.23 -0.55 8.34 8.33 1onpB1 PHE 307 HA 0.10 0.44 0.99 -0.75 4.62 5.39 1onpB1 PHE 307 HB2 0.04 -0.03 -0.03 -0.04 3.15 3.08 1onpB1 PHE 307 HB3 0.04 0.00 0.05 -0.04 3.06 3.12 1onpB1 PHE 307 HD2 0.04 0.01 -0.12 -0.04 7.28 7.18 1onpB1 PHE 307 HE2 -0.20 0.01 -0.15 -0.04 7.38 7.00 1onpB1 PHE 307 HZ -0.13 -0.03 -0.15 -0.04 7.32 6.97 1onpB1 ALA 308 H 0.18 0.50 0.35 -0.55 8.40 8.89 1onpB1 ALA 308 HA 0.10 0.06 0.56 -0.75 4.34 4.30 1onpB1 ALA 308 HB3 0.06 0.04 -0.04 -0.04 1.41 1.43 1onpB1 ALA 309 H 0.07 0.14 0.18 -0.55 8.40 8.25 1onpB1 ALA 309 HA 0.06 0.20 0.86 -0.75 4.34 4.70 1onpB1 ALA 309 HB3 0.08 0.01 0.11 -0.04 1.41 1.58 1onpB1 PRO 310 HA 0.06 0.09 0.50 -0.51 4.44 4.58 1onpB1 PRO 310 HB2 -0.33 -0.01 -0.09 -0.04 2.28 1.81 1onpB1 PRO 310 HB3 -0.28 0.03 -0.02 -0.04 2.02 1.71 1onpB1 PRO 310 HG2 -0.11 -0.02 0.04 -0.04 2.03 1.89 1onpB1 PRO 310 HG3 -0.18 0.02 -0.01 -0.04 2.03 1.82 1onpB1 PRO 310 HD2 0.08 0.13 0.29 -0.04 3.68 4.13 1onpB1 PRO 310 HD3 -0.02 0.16 0.06 -0.04 3.65 3.81 1onpB1 ASP 311 H 0.26 0.20 0.15 -0.55 8.40 8.47 1onpB1 ASP 311 HA 0.15 0.17 0.71 -0.75 4.63 4.90 1onpB1 ASP 311 HB2 0.08 0.17 0.14 -0.04 2.71 3.07 1onpB1 ASP 311 HB3 0.03 -0.05 0.30 -0.04 2.70 2.93 1onpB1 TYR 312 H 0.45 0.30 0.04 -0.55 8.29 8.53 1onpB1 TYR 312 HA 0.08 0.15 0.23 -0.75 4.56 4.26 1onpB1 TYR 312 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1onpB1 TYR 312 HB3 0.01 -0.00 0.11 -0.04 2.98 3.06 1onpB1 TYR 312 HD2 0.00 -0.05 0.03 -0.04 7.15 7.10 1onpB1 TYR 312 HE2 -0.06 0.06 -0.07 -0.04 6.85 6.75 1onpB1 ASP 313 H 0.09 -0.06 -0.79 -0.55 8.40 7.10 1onpB1 ASP 313 HA 0.04 0.15 0.62 -0.75 4.63 4.68 1onpB1 ASP 313 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1onpB1 ASP 313 HB3 0.00 0.03 -0.02 -0.04 2.70 2.67 1onpB1 ARG 314 H -0.03 0.11 0.01 -0.55 8.46 8.00 1onpB1 ARG 314 HA -0.15 0.07 0.56 -0.75 4.34 4.07 1onpB1 ARG 314 HB2 -0.17 -0.05 0.14 -0.04 1.90 1.78 1onpB1 ARG 314 HB3 -0.33 -0.03 0.24 -0.04 1.80 1.64 1onpB1 ARG 314 HG2 -1.29 0.00 -0.18 -0.04 1.67 0.15 1onpB1 ARG 314 HG3 -0.34 0.01 0.09 -0.04 1.67 1.38 1onpB1 ARG 314 HD2 -0.26 -0.10 0.10 -0.04 3.22 2.91 1onpB1 ARG 314 HD3 -0.52 0.01 0.04 -0.04 3.22 2.71 1onpB1 TYR 315 H 0.01 0.44 -0.09 -0.55 8.29 8.10 1onpB1 TYR 315 HA -0.02 0.27 0.96 -0.75 4.56 5.02 1onpB1 TYR 315 HB2 -0.20 -0.11 0.08 -0.04 3.06 2.79 1onpB1 TYR 315 HB3 -0.09 0.12 -0.02 -0.04 2.98 2.95 1onpB1 TYR 315 HD2 -0.05 -0.06 -0.20 -0.04 7.15 6.80 1onpB1 TYR 315 HE2 -0.01 0.09 -0.00 -0.04 6.85 6.88 1onpB1 PRO 316 HA 0.05 0.19 0.56 -0.51 4.44 4.73 1onpB1 PRO 316 HB2 -0.02 -0.06 -0.03 -0.04 2.28 2.13 1onpB1 PRO 316 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1onpB1 PRO 316 HG2 -0.05 -0.02 0.05 -0.04 2.03 1.97 1onpB1 PRO 316 HG3 -0.02 0.26 -0.08 -0.04 2.03 2.16 1onpB1 PRO 316 HD2 -0.03 -0.06 0.19 -0.04 3.68 3.74 1onpB1 PRO 316 HD3 -0.03 0.59 -0.27 -0.04 3.65 3.90 1onpB1 CYS 317 H 0.00 0.27 -0.08 -0.55 8.50 8.14 1onpB1 CYS 317 HA -0.01 0.08 0.38 -0.75 4.58 4.28 1onpB1 CYS 317 HB2 -0.00 0.24 -0.09 -0.04 2.97 3.07 1onpB1 CYS 317 HB3 -0.01 -0.09 -0.11 -0.04 2.97 2.73 1onpB1 LEU 318 H -0.01 0.25 -0.78 -0.55 8.37 7.29 1onpB1 LEU 318 HA -0.04 0.06 0.62 -0.75 4.35 4.23 1onpB1 LEU 318 HB2 -0.13 0.07 -0.00 -0.04 1.64 1.54 1onpB1 LEU 318 HB3 -0.29 0.06 -0.06 -0.04 1.64 1.31 1onpB1 LEU 318 HG -0.15 -0.00 0.02 -0.04 1.64 1.46 1onpB1 LEU 318 HD13 -0.39 0.01 -0.08 -0.04 0.93 0.43 1onpB1 LEU 318 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.65 1onpB1 LYS 319 H 0.07 0.29 0.01 -0.55 8.42 8.24 1onpB1 LYS 319 HA 0.20 0.07 0.47 -0.75 4.32 4.30 1onpB1 LYS 319 HB2 0.43 0.03 0.18 -0.04 1.87 2.47 1onpB1 LYS 319 HB3 0.12 0.08 0.15 -0.04 1.79 2.10 1onpB1 LYS 319 HG2 0.06 0.02 0.02 -0.04 1.46 1.53 1onpB1 LYS 319 HG3 0.04 -0.00 -0.04 -0.04 1.46 1.42 1onpB1 LYS 319 HD2 0.06 -0.04 0.10 -0.04 1.69 1.76 1onpB1 LYS 319 HD3 -0.29 0.01 0.02 -0.04 1.68 1.38 1onpB1 LYS 319 HE2 -0.16 0.02 -0.00 -0.04 2.99 2.81 1onpB1 LYS 319 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1onpB1 LEU 320 H 0.04 0.54 -0.06 -0.55 8.37 8.34 1onpB1 LEU 320 HA 0.03 0.07 0.29 -0.75 4.35 3.98 1onpB1 LEU 320 HB2 0.02 0.14 0.08 -0.04 1.64 1.84 1onpB1 LEU 320 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 1onpB1 LEU 320 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 1onpB1 LEU 320 HD13 -0.00 0.00 -0.21 -0.04 0.93 0.68 1onpB1 LEU 320 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1onpB1 ALA 321 H 0.03 0.30 -0.40 -0.55 8.40 7.78 1onpB1 ALA 321 HA 0.09 0.00 0.31 -0.75 4.34 3.99 1onpB1 ALA 321 HB3 0.06 0.06 0.00 -0.04 1.41 1.49 1onpB1 MET 322 H 0.00 0.41 -0.37 -0.55 8.47 7.96 1onpB1 MET 322 HA 0.05 0.04 0.50 -0.75 4.52 4.35 1onpB1 MET 322 HB2 -0.05 0.07 0.18 -0.04 2.15 2.32 1onpB1 MET 322 HB3 -0.15 -0.03 0.02 -0.04 2.03 1.83 1onpB1 MET 322 HG2 -1.21 -0.06 -0.01 -0.04 2.63 1.31 1onpB1 MET 322 HG3 -0.25 0.33 0.09 -0.04 2.56 2.69 1onpB1 MET 322 HE3 -0.33 0.00 -0.02 -0.04 2.10 1.71 1onpB1 GLU 323 H 0.05 0.71 0.01 -0.55 8.60 8.82 1onpB1 GLU 323 HA 0.06 0.04 0.51 -0.75 4.29 4.14 1onpB1 GLU 323 HB2 0.04 0.10 0.08 -0.04 2.09 2.27 1onpB1 GLU 323 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1onpB1 GLU 323 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1onpB1 GLU 323 HG3 0.02 0.10 0.07 -0.04 2.34 2.49 1onpB1 ALA 324 H 0.09 0.58 -0.17 -0.55 8.40 8.35 1onpB1 ALA 324 HA 0.06 0.03 0.36 -0.75 4.34 4.04 1onpB1 ALA 324 HB3 0.08 0.02 -0.07 -0.04 1.41 1.39 1onpB1 PHE 325 H 0.28 0.43 -0.34 -0.55 8.34 8.16 1onpB1 PHE 325 HA 0.11 -0.04 0.38 -0.75 4.62 4.32 1onpB1 PHE 325 HB2 0.16 0.08 0.13 -0.04 3.15 3.48 1onpB1 PHE 325 HB3 0.12 0.13 0.06 -0.04 3.06 3.33 1onpB1 PHE 325 HD2 -0.00 -0.03 -0.15 -0.04 7.28 7.07 1onpB1 PHE 325 HE2 -0.45 0.11 0.02 -0.04 7.38 7.02 1onpB1 PHE 325 HZ -1.75 0.03 -0.10 -0.04 7.32 5.46 1onpB1 GLU 326 H 0.21 0.28 -0.40 -0.55 8.60 8.14 1onpB1 GLU 326 HA 0.15 0.03 0.44 -0.75 4.29 4.15 1onpB1 GLU 326 HB2 0.08 0.20 0.11 -0.04 2.09 2.44 1onpB1 GLU 326 HB3 0.07 -0.05 0.11 -0.04 1.99 2.08 1onpB1 GLU 326 HG2 0.15 0.25 0.14 -0.04 2.34 2.85 1onpB1 GLU 326 HG3 0.07 -0.05 0.06 -0.04 2.34 2.38 1onpB1 GLN 327 H 0.05 0.34 -0.48 -0.55 8.47 7.82 1onpB1 GLN 327 HA 0.02 0.17 0.85 -0.75 4.36 4.64 1onpB1 GLN 327 HB2 0.02 0.06 0.14 -0.04 2.15 2.34 1onpB1 GLN 327 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 1onpB1 GLN 327 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 1onpB1 GLN 327 HG3 0.04 0.17 -0.06 -0.04 2.39 2.50 1onpB1 GLN 327 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.83 1onpB1 GLN 327 HE22 0.03 0.04 -0.17 -0.04 7.69 7.55 1onpB1 GLY 328 H -0.04 0.36 0.01 -0.55 8.43 8.22 1onpB1 GLY 328 HA2 -0.01 0.11 0.36 -0.51 4.01 3.95 1onpB1 GLY 328 HA3 -0.00 0.14 0.93 -0.51 4.01 4.57 1onpB1 GLN 329 H -0.00 0.22 0.22 -0.55 8.47 8.36 1onpB1 GLN 329 HA -0.04 0.16 0.51 -0.75 4.36 4.24 1onpB1 GLN 329 HB2 -0.07 -0.00 0.20 -0.04 2.15 2.23 1onpB1 GLN 329 HB3 -0.12 0.19 0.24 -0.04 2.02 2.29 1onpB1 GLN 329 HG2 -0.03 0.08 0.09 -0.04 2.40 2.50 1onpB1 GLN 329 HG3 -0.33 -0.27 0.10 -0.04 2.39 1.85 1onpB1 GLN 329 HE21 0.10 0.13 -0.05 -0.04 6.97 7.12 1onpB1 GLN 329 HE22 0.00 -0.05 -0.13 -0.04 7.69 7.47 1onpB1 ALA 330 H -0.02 0.09 -0.52 -0.55 8.40 7.40 1onpB1 ALA 330 HA -0.03 0.10 0.61 -0.75 4.34 4.27 1onpB1 ALA 330 HB3 -0.01 0.05 -0.18 -0.04 1.41 1.23 1onpB1 ALA 331 H -0.01 0.27 -0.18 -0.55 8.40 7.94 1onpB1 ALA 331 HA 0.00 0.17 0.51 -0.75 4.34 4.27 1onpB1 ALA 331 HB3 0.01 0.09 0.09 -0.04 1.41 1.57 1onpB1 THR 332 H -0.00 0.22 -0.20 -0.55 8.28 7.76 1onpB1 THR 332 HA 0.04 0.14 0.68 -0.75 4.39 4.49 1onpB1 THR 332 HB 0.08 -0.04 0.09 -0.04 4.32 4.41 1onpB1 THR 332 HG23 0.07 0.06 -0.18 -0.04 1.22 1.12 1onpB1 THR 333 H -0.02 0.33 -0.20 -0.55 8.28 7.84 1onpB1 THR 333 HA -0.04 0.02 0.43 -0.75 4.39 4.05 1onpB1 THR 333 HB -0.03 0.06 0.13 -0.04 4.32 4.43 1onpB1 THR 333 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 1onpB1 ALA 334 H -0.01 0.35 -0.38 -0.55 8.40 7.81 1onpB1 ALA 334 HA -0.01 0.04 0.52 -0.75 4.34 4.15 1onpB1 ALA 334 HB3 -0.00 0.06 0.06 -0.04 1.41 1.48 1onpB1 LEU 335 H 0.01 0.11 -0.66 -0.55 8.37 7.29 1onpB1 LEU 335 HA 0.01 0.14 0.54 -0.75 4.35 4.28 1onpB1 LEU 335 HB2 0.02 0.41 0.17 -0.04 1.64 2.21 1onpB1 LEU 335 HB3 0.03 0.00 0.12 -0.04 1.64 1.75 1onpB1 LEU 335 HG 0.03 0.03 -0.13 -0.04 1.64 1.53 1onpB1 LEU 335 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 1onpB1 LEU 335 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1onpB1 ASN 336 H 0.00 0.47 -0.25 -0.55 8.53 8.20 1onpB1 ASN 336 HA 0.01 0.04 0.43 -0.75 4.76 4.48 1onpB1 ASN 336 HB2 0.00 0.05 0.06 -0.04 2.88 2.96 1onpB1 ASN 336 HB3 -0.01 0.13 0.10 -0.04 2.79 2.98 1onpB1 ASN 336 HD21 -0.02 -0.14 -0.09 -0.04 7.03 6.73 1onpB1 ASN 336 HD22 -0.03 0.12 -0.10 -0.04 7.74 7.69 1onpB1 ALA 337 H -0.01 0.30 -0.46 -0.55 8.40 7.69 1onpB1 ALA 337 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 1onpB1 ALA 337 HB3 -0.01 0.07 0.16 -0.04 1.41 1.59 1onpB1 ALA 338 H -0.00 0.64 -0.14 -0.55 8.40 8.35 1onpB1 ALA 338 HA -0.00 0.00 0.33 -0.75 4.34 3.92 1onpB1 ALA 338 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 1onpB1 ASN 339 H -0.00 0.30 -0.71 -0.55 8.53 7.58 1onpB1 ASN 339 HA -0.01 0.04 0.49 -0.75 4.76 4.53 1onpB1 ASN 339 HB2 -0.00 0.17 0.09 -0.04 2.88 3.10 1onpB1 ASN 339 HB3 0.00 0.11 0.08 -0.04 2.79 2.94 1onpB1 ASN 339 HD21 0.00 -0.11 -0.16 -0.04 7.03 6.73 1onpB1 ASN 339 HD22 0.00 0.06 -0.16 -0.04 7.74 7.60 1onpB1 GLU 340 H 0.00 0.48 -0.16 -0.55 8.60 8.37 1onpB1 GLU 340 HA 0.02 -0.03 0.40 -0.75 4.29 3.92 1onpB1 GLU 340 HB2 0.00 0.17 0.14 -0.04 2.09 2.36 1onpB1 GLU 340 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1onpB1 GLU 340 HG2 0.00 -0.11 0.03 -0.04 2.34 2.22 1onpB1 GLU 340 HG3 0.00 0.19 0.09 -0.04 2.34 2.58 1onpB1 ILE 341 H 0.01 0.27 -0.45 -0.55 8.25 7.53 1onpB1 ILE 341 HA 0.01 0.05 0.38 -0.75 4.18 3.87 1onpB1 ILE 341 HB 0.01 0.15 0.15 -0.04 1.89 2.15 1onpB1 ILE 341 HG12 0.00 0.15 0.03 -0.04 1.49 1.63 1onpB1 ILE 341 HG13 0.00 0.04 0.10 -0.04 1.21 1.31 1onpB1 ILE 341 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.55 1onpB1 ILE 341 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1onpB1 THR 342 H 0.01 0.56 0.03 -0.55 8.28 8.34 1onpB1 THR 342 HA 0.03 0.04 0.32 -0.75 4.39 4.03 1onpB1 THR 342 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 1onpB1 THR 342 HG23 -0.00 0.05 0.04 -0.04 1.22 1.26 1onpB1 VAL 343 H 0.02 0.64 -0.02 -0.55 8.24 8.33 1onpB1 VAL 343 HA 0.10 0.00 0.39 -0.75 4.13 3.87 1onpB1 VAL 343 HB 0.05 0.04 0.11 -0.04 2.12 2.28 1onpB1 VAL 343 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 1onpB1 VAL 343 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1onpB1 ALA 344 H 0.06 0.36 -0.43 -0.55 8.40 7.84 1onpB1 ALA 344 HA 0.06 -0.10 0.38 -0.75 4.34 3.93 1onpB1 ALA 344 HB3 0.03 0.06 0.18 -0.04 1.41 1.65 1onpB1 ALA 345 H 0.07 0.47 -0.14 -0.55 8.40 8.25 1onpB1 ALA 345 HA 0.03 0.03 0.45 -0.75 4.34 4.10 1onpB1 ALA 345 HB3 0.05 0.01 0.04 -0.04 1.41 1.48 1onpB1 PHE 346 H 0.21 0.67 -0.03 -0.55 8.34 8.64 1onpB1 PHE 346 HA 0.04 0.07 0.51 -0.75 4.62 4.49 1onpB1 PHE 346 HB2 0.03 -0.05 0.06 -0.04 3.15 3.15 1onpB1 PHE 346 HB3 0.05 0.21 0.30 -0.04 3.06 3.58 1onpB1 PHE 346 HD2 0.12 0.06 -0.09 -0.04 7.28 7.33 1onpB1 PHE 346 HE2 0.21 0.12 -0.01 -0.04 7.38 7.65 1onpB1 PHE 346 HZ 0.18 0.09 -0.42 -0.04 7.32 7.13 1onpB1 LEU 347 H 0.10 0.48 -0.02 -0.55 8.37 8.37 1onpB1 LEU 347 HA -0.28 0.03 0.47 -0.75 4.35 3.81 1onpB1 LEU 347 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1onpB1 LEU 347 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 1onpB1 LEU 347 HG 0.15 0.17 -0.12 -0.04 1.64 1.80 1onpB1 LEU 347 HD13 0.05 -0.05 -0.09 -0.04 0.93 0.80 1onpB1 LEU 347 HD23 0.19 -0.01 0.02 -0.04 0.89 1.04 1onpB1 ALA 348 H -0.03 0.32 -0.37 -0.55 8.40 7.77 1onpB1 ALA 348 HA -0.04 0.05 0.63 -0.75 4.34 4.23 1onpB1 ALA 348 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1onpB1 GLN 349 H -0.09 0.16 -0.32 -0.55 8.47 7.67 1onpB1 GLN 349 HA -0.07 0.05 0.39 -0.75 4.36 3.97 1onpB1 GLN 349 HB2 -0.04 0.22 0.50 -0.04 2.15 2.79 1onpB1 GLN 349 HB3 -0.04 -0.08 0.17 -0.04 2.02 2.02 1onpB1 GLN 349 HG2 -0.12 -0.05 -0.04 -0.04 2.40 2.15 1onpB1 GLN 349 HG3 -0.11 -0.02 -0.71 -0.04 2.39 1.51 1onpB1 GLN 349 HE21 -0.04 -0.09 0.01 -0.04 6.97 6.80 1onpB1 GLN 349 HE22 -0.06 0.07 -0.07 -0.04 7.69 7.59 1onpB1 GLN 350 H 0.03 0.17 0.21 -0.55 8.47 8.33 1onpB1 GLN 350 HA 0.01 0.22 0.88 -0.75 4.36 4.72 1onpB1 GLN 350 HB2 0.03 -0.11 0.03 -0.04 2.15 2.06 1onpB1 GLN 350 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1onpB1 GLN 350 HG2 0.00 0.08 -0.11 -0.04 2.40 2.33 1onpB1 GLN 350 HG3 0.00 -0.01 -0.29 -0.04 2.39 2.05 1onpB1 GLN 350 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.82 1onpB1 GLN 350 HE22 0.00 0.02 -0.05 -0.04 7.69 7.63 1onpB1 ILE 351 H 0.08 0.07 0.13 -0.55 8.25 7.98 1onpB1 ILE 351 HA 0.05 0.20 0.76 -0.75 4.18 4.44 1onpB1 ILE 351 HB 0.05 -0.08 0.05 -0.04 1.89 1.87 1onpB1 ILE 351 HG12 0.09 -0.12 -0.28 -0.04 1.49 1.15 1onpB1 ILE 351 HG13 0.17 0.06 -0.21 -0.04 1.21 1.19 1onpB1 ILE 351 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 1onpB1 ILE 351 HD13 0.05 0.02 -0.14 -0.04 0.88 0.77 1onpB1 ARG 352 H 0.06 0.10 0.15 -0.55 8.46 8.22 1onpB1 ARG 352 HA 0.18 0.22 0.52 -0.75 4.34 4.51 1onpB1 ARG 352 HB2 0.04 -0.17 0.09 -0.04 1.90 1.81 1onpB1 ARG 352 HB3 0.08 0.19 0.30 -0.04 1.80 2.33 1onpB1 ARG 352 HG2 0.05 0.11 0.08 -0.04 1.67 1.86 1onpB1 ARG 352 HG3 0.04 -0.01 0.11 -0.04 1.67 1.77 1onpB1 ARG 352 HD2 0.03 0.04 0.07 -0.04 3.22 3.31 1onpB1 ARG 352 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1onpB1 PHE 353 H 0.30 0.37 0.26 -0.55 8.34 8.71 1onpB1 PHE 353 HA -0.61 0.08 0.46 -0.75 4.62 3.80 1onpB1 PHE 353 HB2 -0.07 0.14 0.12 -0.04 3.15 3.31 1onpB1 PHE 353 HB3 -0.12 0.20 0.28 -0.04 3.06 3.39 1onpB1 PHE 353 HD2 -0.72 0.04 -0.03 -0.04 7.28 6.53 1onpB1 PHE 353 HE2 -0.05 0.02 -0.00 -0.04 7.38 7.31 1onpB1 PHE 353 HZ 0.12 0.05 -0.38 -0.04 7.32 7.07 1onpB1 THR 354 H 0.04 0.17 -0.06 -0.55 8.28 7.89 1onpB1 THR 354 HA -0.29 0.11 0.40 -0.75 4.39 3.85 1onpB1 THR 354 HB 0.02 -0.02 -0.06 -0.04 4.32 4.22 1onpB1 THR 354 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 1onpB1 ASP 355 H -0.09 0.35 -0.86 -0.55 8.40 7.25 1onpB1 ASP 355 HA -0.06 0.07 0.47 -0.75 4.63 4.35 1onpB1 ASP 355 HB2 0.01 0.38 0.04 -0.04 2.71 3.09 1onpB1 ASP 355 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.64 1onpB1 ILE 356 H -0.27 0.50 -0.16 -0.55 8.25 7.77 1onpB1 ILE 356 HA -0.09 0.03 0.37 -0.75 4.18 3.74 1onpB1 ILE 356 HB -0.38 0.05 0.10 -0.04 1.89 1.62 1onpB1 ILE 356 HG12 -0.07 -0.03 -0.17 -0.04 1.49 1.17 1onpB1 ILE 356 HG13 -0.35 0.21 0.13 -0.04 1.21 1.15 1onpB1 ILE 356 HG23 -0.10 -0.04 -0.08 -0.04 0.93 0.68 1onpB1 ILE 356 HD13 -0.26 -0.01 0.06 -0.04 0.88 0.63 1onpB1 ALA 357 H -0.24 0.24 -0.20 -0.55 8.40 7.65 1onpB1 ALA 357 HA -0.09 0.00 0.36 -0.75 4.34 3.86 1onpB1 ALA 357 HB3 -0.12 0.05 0.08 -0.04 1.41 1.38 1onpB1 ALA 358 H -0.08 0.27 -0.19 -0.55 8.40 7.85 1onpB1 ALA 358 HA -0.03 0.07 0.46 -0.75 4.34 4.09 1onpB1 ALA 358 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1onpB1 LEU 359 H -0.04 0.54 -0.13 -0.55 8.37 8.18 1onpB1 LEU 359 HA -0.01 0.09 0.56 -0.75 4.35 4.23 1onpB1 LEU 359 HB2 -0.02 0.04 0.13 -0.04 1.64 1.75 1onpB1 LEU 359 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1onpB1 LEU 359 HG -0.02 0.07 0.04 -0.04 1.64 1.69 1onpB1 LEU 359 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 1onpB1 LEU 359 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 1onpB1 ASN 360 H -0.03 0.52 -0.06 -0.55 8.53 8.41 1onpB1 ASN 360 HA -0.01 -0.00 0.32 -0.75 4.76 4.32 1onpB1 ASN 360 HB2 -0.03 0.08 0.07 -0.04 2.88 2.97 1onpB1 ASN 360 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.69 1onpB1 ASN 360 HD21 -0.04 -0.15 0.00 -0.04 7.03 6.80 1onpB1 ASN 360 HD22 -0.05 -0.05 -0.08 -0.04 7.74 7.53 1onpB1 LEU 361 H -0.02 0.28 -0.47 -0.55 8.37 7.61 1onpB1 LEU 361 HA -0.00 -0.01 0.29 -0.75 4.35 3.88 1onpB1 LEU 361 HB2 -0.01 0.20 0.16 -0.04 1.64 1.95 1onpB1 LEU 361 HB3 -0.01 0.16 0.15 -0.04 1.64 1.90 1onpB1 LEU 361 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 1onpB1 LEU 361 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1onpB1 LEU 361 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.68 1onpB1 SER 362 H -0.01 0.50 -0.08 -0.55 8.46 8.32 1onpB1 SER 362 HA -0.00 -0.05 0.37 -0.75 4.49 4.05 1onpB1 SER 362 HB2 -0.01 0.12 0.21 -0.04 3.95 4.24 1onpB1 SER 362 HB3 -0.01 0.08 0.19 -0.04 3.93 4.15 1onpB1 VAL 363 H -0.00 0.56 -0.10 -0.55 8.24 8.15 1onpB1 VAL 363 HA -0.00 0.06 0.29 -0.75 4.13 3.73 1onpB1 VAL 363 HB -0.00 0.05 0.02 -0.04 2.12 2.14 1onpB1 VAL 363 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 1onpB1 VAL 363 HG23 -0.00 0.08 -0.06 -0.04 0.95 0.93 1onpB1 LEU 364 H 0.00 0.42 -0.40 -0.55 8.37 7.85 1onpB1 LEU 364 HA 0.00 -0.05 0.30 -0.75 4.35 3.85 1onpB1 LEU 364 HB2 0.01 0.23 0.18 -0.04 1.64 2.02 1onpB1 LEU 364 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.48 1onpB1 LEU 364 HG 0.02 -0.09 -0.03 -0.04 1.64 1.49 1onpB1 LEU 364 HD13 0.01 -0.01 0.06 -0.04 0.93 0.96 1onpB1 LEU 364 HD23 0.01 0.04 -0.09 -0.04 0.89 0.80 1onpB1 GLU 365 H 0.00 0.36 -0.24 -0.55 8.60 8.18 1onpB1 GLU 365 HA 0.00 0.00 0.48 -0.75 4.29 4.02 1onpB1 GLU 365 HB2 0.00 -0.03 0.21 -0.04 2.09 2.23 1onpB1 GLU 365 HB3 0.00 -0.09 0.01 -0.04 1.99 1.87 1onpB1 GLU 365 HG2 0.00 -0.05 -0.06 -0.04 2.34 2.20 1onpB1 GLU 365 HG3 0.00 0.27 -0.13 -0.04 2.34 2.44 1onpB1 LYS 366 H 0.00 0.63 0.11 -0.55 8.42 8.60 1onpB1 LYS 366 HA 0.00 -0.06 0.41 -0.75 4.32 3.92 1onpB1 LYS 366 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 1onpB1 LYS 366 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 1onpB1 LYS 366 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.40 1onpB1 LYS 366 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 1onpB1 LYS 366 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1onpB1 LYS 366 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1onpB1 LYS 366 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1onpB1 LYS 366 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.95 1onpB1 MET 367 H 0.00 0.49 0.13 -0.55 8.47 8.54 1onpB1 MET 367 HA -0.00 -0.11 0.30 -0.75 4.52 3.95 1onpB1 MET 367 HB2 -0.00 0.54 -0.05 -0.04 2.15 2.59 1onpB1 MET 367 HB3 0.00 0.01 -0.03 -0.04 2.03 1.98 1onpB1 MET 367 HG2 -0.00 -0.11 -0.18 -0.04 2.63 2.30 1onpB1 MET 367 HG3 -0.00 -0.04 0.01 -0.04 2.56 2.49 1onpB1 MET 367 HE3 -0.00 -0.02 -0.05 -0.04 2.10 1.99 1onpB1 ASP 368 H 0.00 0.09 0.09 -0.55 8.40 8.03 1onpB1 ASP 368 HA 0.00 0.13 0.63 -0.75 4.63 4.63 1onpB1 ASP 368 HB2 0.00 -0.03 0.17 -0.04 2.71 2.81 1onpB1 ASP 368 HB3 0.00 -0.04 0.22 -0.04 2.70 2.84 1onpB1 MET 369 H 0.00 0.32 0.22 -0.55 8.47 8.46 1onpB1 MET 369 HA -0.00 0.07 0.46 -0.75 4.52 4.29 1onpB1 MET 369 HB2 -0.00 -0.12 -0.18 -0.04 2.15 1.81 1onpB1 MET 369 HB3 -0.01 -0.07 -0.03 -0.04 2.03 1.89 1onpB1 MET 369 HG2 -0.00 -0.03 -0.11 -0.04 2.63 2.45 1onpB1 MET 369 HG3 -0.00 0.36 0.01 -0.04 2.56 2.89 1onpB1 MET 369 HE3 0.00 0.00 0.19 -0.04 2.10 2.25 1onpB1 ARG 370 H -0.01 0.17 0.06 -0.55 8.46 8.14 1onpB1 ARG 370 HA -0.00 0.14 0.79 -0.75 4.34 4.52 1onpB1 ARG 370 HB2 -0.00 0.04 0.05 -0.04 1.90 1.94 1onpB1 ARG 370 HB3 -0.00 0.09 -0.11 -0.04 1.80 1.74 1onpB1 ARG 370 HG2 -0.01 -0.10 0.17 -0.04 1.67 1.70 1onpB1 ARG 370 HG3 -0.01 0.03 0.00 -0.04 1.67 1.65 1onpB1 ARG 370 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.19 1onpB1 ARG 370 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.12 1onpB1 GLU 371 H -0.00 0.19 0.12 -0.55 8.60 8.35 1onpB1 GLU 371 HA -0.01 -0.18 0.39 -0.75 4.29 3.73 1onpB1 GLU 371 HB2 0.00 0.04 0.20 -0.04 2.09 2.29 1onpB1 GLU 371 HB3 -0.00 0.16 0.05 -0.04 1.99 2.16 1onpB1 GLU 371 HG2 0.00 -0.17 0.24 -0.04 2.34 2.38 1onpB1 GLU 371 HG3 0.02 0.13 0.14 -0.04 2.34 2.59 1onpB1 PRO 372 HA -0.02 0.11 0.46 -0.51 4.44 4.48 1onpB1 PRO 372 HB2 -0.06 0.02 0.01 -0.04 2.28 2.21 1onpB1 PRO 372 HB3 -0.04 -0.20 -0.01 -0.04 2.02 1.72 1onpB1 PRO 372 HG2 -0.06 0.15 -0.10 -0.04 2.03 1.98 1onpB1 PRO 372 HG3 -0.04 0.11 -0.10 -0.04 2.03 1.96 1onpB1 PRO 372 HD2 -0.05 0.04 0.12 -0.04 3.68 3.75 1onpB1 PRO 372 HD3 -0.03 -0.01 0.01 -0.04 3.65 3.58 1onpB1 GLN 373 H -0.03 -0.25 0.27 -0.55 8.47 7.92 1onpB1 GLN 373 HA -0.02 0.18 0.52 -0.75 4.36 4.28 1onpB1 GLN 373 HB2 -0.01 0.14 -0.29 -0.04 2.15 1.95 1onpB1 GLN 373 HB3 -0.01 -0.07 -0.01 -0.04 2.02 1.89 1onpB1 GLN 373 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 1onpB1 GLN 373 HG3 -0.01 -0.02 0.20 -0.04 2.39 2.52 1onpB1 GLN 373 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1onpB1 GLN 373 HE22 -0.01 -0.06 0.08 -0.04 7.69 7.66 1onpB1 CYS 374 H -0.02 -0.04 0.34 -0.55 8.50 8.23 1onpB1 CYS 374 HA -0.00 0.25 0.38 -0.75 4.58 4.46 1onpB1 CYS 374 HB2 -0.01 -0.11 0.25 -0.04 2.97 3.06 1onpB1 CYS 374 HB3 -0.01 0.35 0.23 -0.04 2.97 3.50 1onpB1 VAL 375 H 0.01 0.32 0.15 -0.55 8.24 8.17 1onpB1 VAL 375 HA 0.02 0.11 0.49 -0.75 4.13 3.99 1onpB1 VAL 375 HB 0.01 0.06 0.06 -0.04 2.12 2.20 1onpB1 VAL 375 HG13 0.02 -0.01 0.02 -0.04 0.97 0.97 1onpB1 VAL 375 HG23 0.09 0.04 -0.03 -0.04 0.95 1.00 1onpB1 ASP 376 H -0.01 0.02 -0.42 -0.55 8.40 7.45 1onpB1 ASP 376 HA -0.01 0.20 0.77 -0.75 4.63 4.83 1onpB1 ASP 376 HB2 -0.01 0.01 0.03 -0.04 2.71 2.70 1onpB1 ASP 376 HB3 -0.01 0.08 -0.00 -0.04 2.70 2.73 1onpB1 ASP 377 H -0.02 0.04 0.00 -0.55 8.40 7.87 1onpB1 ASP 377 HA -0.02 0.18 0.47 -0.75 4.63 4.51 1onpB1 ASP 377 HB2 -0.02 -0.29 0.33 -0.04 2.71 2.68 1onpB1 ASP 377 HB3 -0.02 0.15 0.14 -0.04 2.70 2.93 1onpB1 VAL 378 H -0.03 0.23 -0.20 -0.55 8.24 7.69 1onpB1 VAL 378 HA -0.04 0.14 0.43 -0.75 4.13 3.91 1onpB1 VAL 378 HB -0.05 0.02 -0.03 -0.04 2.12 2.02 1onpB1 VAL 378 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.70 1onpB1 VAL 378 HG23 -0.08 0.06 0.00 -0.04 0.95 0.89 1onpB1 LEU 379 H -0.02 0.16 -0.39 -0.55 8.37 7.57 1onpB1 LEU 379 HA -0.02 0.02 0.40 -0.75 4.35 3.99 1onpB1 LEU 379 HB2 -0.01 0.12 0.16 -0.04 1.64 1.86 1onpB1 LEU 379 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 1onpB1 LEU 379 HG -0.01 0.63 0.37 -0.04 1.64 2.58 1onpB1 LEU 379 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 1onpB1 LEU 379 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84 1onpB1 SER 380 H -0.02 0.50 -0.19 -0.55 8.46 8.21 1onpB1 SER 380 HA -0.01 0.03 0.43 -0.75 4.49 4.19 1onpB1 SER 380 HB2 -0.01 0.08 0.15 -0.04 3.95 4.12 1onpB1 SER 380 HB3 -0.01 0.10 0.19 -0.04 3.93 4.17 1onpB1 VAL 381 H -0.02 0.59 -0.02 -0.55 8.24 8.24 1onpB1 VAL 381 HA -0.01 0.04 0.30 -0.75 4.13 3.71 1onpB1 VAL 381 HB -0.03 0.04 0.06 -0.04 2.12 2.15 1onpB1 VAL 381 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.95 1onpB1 VAL 381 HG23 -0.02 0.13 0.10 -0.04 0.95 1.12 1onpB1 ASP 382 H -0.02 0.23 -0.93 -0.55 8.40 7.13 1onpB1 ASP 382 HA -0.02 0.05 0.47 -0.75 4.63 4.38 1onpB1 ASP 382 HB2 -0.02 0.19 0.16 -0.04 2.71 3.00 1onpB1 ASP 382 HB3 -0.02 0.09 0.14 -0.04 2.70 2.87 1onpB1 ALA 383 H -0.01 0.53 0.13 -0.55 8.40 8.50 1onpB1 ALA 383 HA -0.01 -0.02 0.48 -0.75 4.34 4.05 1onpB1 ALA 383 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 1onpB1 ASN 384 H -0.01 0.50 -0.16 -0.55 8.53 8.31 1onpB1 ASN 384 HA -0.00 0.08 0.59 -0.75 4.76 4.68 1onpB1 ASN 384 HB2 -0.01 0.07 0.00 -0.04 2.88 2.90 1onpB1 ASN 384 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 1onpB1 ASN 384 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 1onpB1 ASN 384 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.70 1onpB1 ALA 385 H -0.01 0.28 -0.31 -0.55 8.40 7.82 1onpB1 ALA 385 HA -0.00 0.17 0.53 -0.75 4.34 4.29 1onpB1 ALA 385 HB3 -0.01 0.07 0.19 -0.04 1.41 1.63 1onpB1 ARG 386 H -0.00 0.54 -0.04 -0.55 8.46 8.41 1onpB1 ARG 386 HA -0.00 0.02 0.33 -0.75 4.34 3.94 1onpB1 ARG 386 HB2 -0.00 0.10 0.12 -0.04 1.90 2.08 1onpB1 ARG 386 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 1onpB1 ARG 386 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1onpB1 ARG 386 HG3 -0.01 0.34 0.05 -0.04 1.67 2.01 1onpB1 ARG 386 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1onpB1 ARG 386 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1onpB1 GLU 387 H -0.00 0.35 -0.38 -0.55 8.60 8.02 1onpB1 GLU 387 HA -0.00 -0.02 0.40 -0.75 4.29 3.92 1onpB1 GLU 387 HB2 -0.00 0.21 0.20 -0.04 2.09 2.46 1onpB1 GLU 387 HB3 -0.00 0.13 0.06 -0.04 1.99 2.13 1onpB1 GLU 387 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1onpB1 GLU 387 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1onpB1 VAL 388 H -0.00 0.46 -0.22 -0.55 8.24 7.92 1onpB1 VAL 388 HA -0.00 0.03 0.42 -0.75 4.13 3.83 1onpB1 VAL 388 HB -0.00 0.03 0.13 -0.04 2.12 2.24 1onpB1 VAL 388 HG13 -0.00 0.07 0.11 -0.04 0.97 1.11 1onpB1 VAL 388 HG23 -0.00 0.17 0.15 -0.04 0.95 1.23 1onpB1 ALA 389 H -0.00 0.22 -0.74 -0.55 8.40 7.33 1onpB1 ALA 389 HA 0.00 0.10 0.67 -0.75 4.34 4.35 1onpB1 ALA 389 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1onpB1 ARG 390 H 0.00 1.04 0.30 -0.55 8.46 9.25 1onpB1 ARG 390 HA 0.01 -0.00 0.42 -0.75 4.34 4.01 1onpB1 ARG 390 HB2 0.00 0.06 0.14 -0.04 1.90 2.06 1onpB1 ARG 390 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 1onpB1 ARG 390 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 1onpB1 ARG 390 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 1onpB1 ARG 390 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1onpB1 ARG 390 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.12 1onpB1 LYS 391 H 0.00 0.50 -0.26 -0.55 8.42 8.10 1onpB1 LYS 391 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1onpB1 LYS 391 HB2 0.00 0.15 0.06 -0.04 1.87 2.05 1onpB1 LYS 391 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1onpB1 LYS 391 HG2 0.00 -0.00 0.10 -0.04 1.46 1.52 1onpB1 LYS 391 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 1onpB1 LYS 391 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1onpB1 LYS 391 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.56 1onpB1 LYS 391 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1onpB1 LYS 391 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1onpB1 GLU 392 H 0.00 0.18 -0.61 -0.55 8.60 7.63 1onpB1 GLU 392 HA 0.00 0.05 0.61 -0.75 4.29 4.20 1onpB1 GLU 392 HB2 0.00 0.07 0.34 -0.04 2.09 2.46 1onpB1 GLU 392 HB3 -0.00 -0.10 0.01 -0.04 1.99 1.86 1onpB1 GLU 392 HG2 -0.00 0.06 0.07 -0.04 2.34 2.43 1onpB1 GLU 392 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.33 1onpB1 VAL 393 H 0.01 0.54 -0.04 -0.55 8.24 8.19 1onpB1 VAL 393 HA 0.01 -0.01 0.36 -0.75 4.13 3.74 1onpB1 VAL 393 HB 0.01 0.13 0.07 -0.04 2.12 2.29 1onpB1 VAL 393 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 1onpB1 VAL 393 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 1onpB1 MET 394 H 0.01 0.22 -0.52 -0.55 8.47 7.63 1onpB1 MET 394 HA 0.01 0.04 0.23 -0.75 4.52 4.04 1onpB1 MET 394 HB2 0.00 0.40 0.06 -0.04 2.15 2.57 1onpB1 MET 394 HB3 0.00 -0.06 -0.07 -0.04 2.03 1.86 1onpB1 MET 394 HG2 0.00 -0.06 -0.00 -0.04 2.63 2.54 1onpB1 MET 394 HG3 0.00 0.32 0.08 -0.04 2.56 2.93 1onpB1 MET 394 HE3 0.00 -0.02 -0.18 -0.04 2.10 1.86 1onpB1 ARG 395 H 0.00 0.29 -0.18 -0.55 8.46 8.01 1onpB1 ARG 395 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 1onpB1 ARG 395 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 1onpB1 ARG 395 HB3 0.00 0.10 0.06 -0.04 1.80 1.92 1onpB1 ARG 395 HG2 0.00 -0.03 0.19 -0.04 1.67 1.79 1onpB1 ARG 395 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 1onpB1 ARG 395 HD2 0.00 0.03 -0.11 -0.04 3.22 3.10 1onpB1 ARG 395 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 1onpB1 LEU 396 H 0.01 0.36 -1.02 -0.55 8.37 7.17 1onpB1 LEU 396 HA 0.01 0.06 0.85 -0.75 4.35 4.51 1onpB1 LEU 396 HB2 0.01 0.26 0.22 -0.04 1.64 2.09 1onpB1 LEU 396 HB3 0.01 -0.05 0.23 -0.04 1.64 1.79 1onpB1 LEU 396 HG 0.00 -0.02 -0.22 -0.04 1.64 1.36 1onpB1 LEU 396 HD13 0.01 -0.04 0.03 -0.04 0.93 0.89 1onpB1 LEU 396 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1onpB1 ALA 397 H 0.00 0.15 -0.25 -0.55 8.40 7.76 1onpB1 ALA 397 HA 0.01 0.25 0.75 -0.75 4.34 4.59 1onpB1 ALA 397 HB3 0.00 -0.00 0.05 -0.04 1.41 1.43