============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 12 0.840 -1.214 31.200 9.836 -99.200 -91.000 TYR 16 0.840 -8.846 32.925 20.441 -99.200 -91.000 TYR 24 0.840 -6.698 29.031 12.474 -99.200 -91.000 TYR 25 0.840 -7.335 25.033 9.771 -99.200 -91.000 HIS 27 0.900 -9.101 35.434 7.749 -99.200 -91.000 TYR 46 0.840 -5.946 22.387 15.587 -99.200 -91.000 HIS 64 0.900 2.019 38.452 31.409 -99.200 -91.000 HIS 69 0.900 13.496 40.071 30.257 -99.200 -91.000 PHE 79 1.000 8.782 48.878 25.379 -99.200 -91.000 TYR 82 0.840 -2.390 47.979 23.067 -99.200 -91.000 HIS 87 0.900 -4.812 33.513 8.167 -99.200 -91.000 PHE 91 1.000 -9.634 39.142 12.194 -99.200 -91.000 HIS 100 0.900 -6.268 56.985 17.397 -99.200 -91.000 HIS 115 0.900 13.534 32.444 9.180 -99.200 -91.000 PHE 116 1.000 10.520 41.409 4.502 -99.200 -91.000 PHE 119 1.000 1.520 34.329 1.755 -99.200 -91.000 TYR 124 0.840 1.423 38.632 9.434 -99.200 -91.000 TRP 146 1.040 12.112 38.269 15.158 -99.200 -91.000 TRP6 146 1.020 12.158 36.167 16.279 -99.200 -91.000 TYR 147 0.840 17.976 35.988 9.360 -99.200 -91.000 PHE 152 1.000 15.309 32.580 16.788 -99.200 -91.000 TYR 155 0.840 15.296 28.154 22.438 -99.200 -91.000 TRP 156 1.040 15.683 27.553 17.398 -99.200 -91.000 TRP6 156 1.020 14.572 25.526 17.910 -99.200 -91.000 TYR 164 0.840 23.262 16.483 16.450 -99.200 -91.000 HIS 182 0.900 3.413 27.615 6.693 -99.200 -91.000 PHE 191 1.000 6.181 40.189 -5.648 -99.200 -91.000 TYR 195 0.840 9.862 32.387 4.519 -99.200 -91.000 HIS 200 0.900 18.475 27.548 1.842 -99.200 -91.000 TYR 215 0.840 23.649 23.038 7.405 -99.200 -91.000 TRP 219 1.040 11.596 25.577 1.874 -99.200 -91.000 TRP6 219 1.020 11.623 27.709 2.905 -99.200 -91.000 TRP 229 1.040 2.217 26.508 -2.022 -99.200 -91.000 TRP6 229 1.020 1.765 27.675 -0.016 -99.200 -91.000 PHE 242 1.000 17.001 5.222 5.625 -99.200 -91.000 TYR 247 0.840 22.510 11.544 6.743 -99.200 -91.000 PHE 250 1.000 16.782 11.609 8.803 -99.200 -91.000 TYR 252 0.840 12.691 15.914 11.331 -99.200 -91.000 PHE 257 1.000 6.429 26.542 11.535 -99.200 -91.000 HIS 261 0.900 0.942 28.206 17.912 -99.200 -91.000 TYR 266 0.840 -1.296 15.432 12.574 -99.200 -91.000 TYR 270 0.840 0.806 11.338 12.025 -99.200 -91.000 TYR 283 0.840 10.408 13.617 15.381 -99.200 -91.000 TYR 284 0.840 16.998 11.856 19.039 -99.200 -91.000 PHE 295 1.000 11.101 33.383 21.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dozA1 SER 2 HA -0.02 -0.06 0.16 -0.75 4.49 3.82 1dozA1 SER 2 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1dozA1 SER 2 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 1dozA1 ARG 3 H -0.03 0.10 0.06 -0.55 8.46 8.03 1dozA1 ARG 3 HA -0.05 0.24 0.52 -0.75 4.34 4.29 1dozA1 ARG 3 HB2 -0.05 -0.09 -0.08 -0.04 1.90 1.64 1dozA1 ARG 3 HB3 -0.08 -0.02 -0.22 -0.04 1.80 1.44 1dozA1 ARG 3 HG2 -0.04 0.19 -0.21 -0.04 1.67 1.57 1dozA1 ARG 3 HG3 -0.03 -0.06 -0.02 -0.04 1.67 1.51 1dozA1 ARG 3 HD2 -0.04 -0.08 -0.17 -0.04 3.22 2.88 1dozA1 ARG 3 HD3 -0.06 0.02 -0.60 -0.04 3.22 2.54 1dozA1 LYS 4 H -0.08 0.53 0.41 -0.55 8.42 8.72 1dozA1 LYS 4 HA -0.06 0.08 0.69 -0.75 4.32 4.27 1dozA1 LYS 4 HB2 -0.06 0.01 0.11 -0.04 1.87 1.89 1dozA1 LYS 4 HB3 -0.10 -0.02 0.14 -0.04 1.79 1.76 1dozA1 LYS 4 HG2 -0.11 0.03 -0.38 -0.04 1.46 0.95 1dozA1 LYS 4 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.41 1dozA1 LYS 4 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.55 1dozA1 LYS 4 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1dozA1 LYS 4 HE2 -0.07 0.01 -0.07 -0.04 2.99 2.82 1dozA1 LYS 4 HE3 -0.09 -0.03 -0.13 -0.04 2.99 2.69 1dozA1 LYS 5 H -0.07 0.14 0.20 -0.55 8.42 8.13 1dozA1 LYS 5 HA -0.12 0.24 0.82 -0.75 4.32 4.51 1dozA1 LYS 5 HB2 -0.04 0.02 0.07 -0.04 1.87 1.87 1dozA1 LYS 5 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.84 1dozA1 LYS 5 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 1dozA1 LYS 5 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.14 1dozA1 LYS 5 HD2 -0.03 0.21 0.02 -0.04 1.69 1.85 1dozA1 LYS 5 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 1dozA1 LYS 5 HE2 0.07 -0.04 -0.12 -0.04 2.99 2.86 1dozA1 LYS 5 HE3 0.03 -0.03 -0.14 -0.04 2.99 2.81 1dozA1 MET 6 H -0.16 0.66 0.36 -0.55 8.47 8.78 1dozA1 MET 6 HA -0.04 0.25 0.90 -0.75 4.52 4.88 1dozA1 MET 6 HB2 -0.43 -0.06 -0.11 -0.04 2.15 1.51 1dozA1 MET 6 HB3 0.03 0.04 -0.08 -0.04 2.03 1.97 1dozA1 MET 6 HG2 -0.05 0.03 -0.06 -0.04 2.63 2.51 1dozA1 MET 6 HG3 -0.16 -0.01 -0.45 -0.04 2.56 1.90 1dozA1 MET 6 HE3 0.08 -0.01 -0.26 -0.04 2.10 1.87 1dozA1 GLY 7 H 0.04 0.58 0.44 -0.55 8.43 8.95 1dozA1 GLY 7 HA2 0.23 0.19 0.80 -0.51 4.01 4.72 1dozA1 GLY 7 HA3 0.06 -0.01 0.34 -0.51 4.01 3.89 1dozA1 LEU 8 H 0.28 0.78 0.29 -0.55 8.37 9.18 1dozA1 LEU 8 HA 0.13 0.24 0.85 -0.75 4.35 4.81 1dozA1 LEU 8 HB2 0.13 0.03 -0.11 -0.04 1.64 1.66 1dozA1 LEU 8 HB3 0.11 -0.06 -0.06 -0.04 1.64 1.59 1dozA1 LEU 8 HG -0.01 -0.08 -0.26 -0.04 1.64 1.25 1dozA1 LEU 8 HD13 -0.16 0.04 -0.13 -0.04 0.93 0.64 1dozA1 LEU 8 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.52 1dozA1 LEU 9 H 0.08 0.67 0.16 -0.55 8.37 8.73 1dozA1 LEU 9 HA 0.13 0.21 0.78 -0.75 4.35 4.73 1dozA1 LEU 9 HB2 0.05 0.01 -0.09 -0.04 1.64 1.56 1dozA1 LEU 9 HB3 0.06 -0.04 0.08 -0.04 1.64 1.70 1dozA1 LEU 9 HG 0.07 -0.07 -0.27 -0.04 1.64 1.33 1dozA1 LEU 9 HD13 0.07 0.05 -0.18 -0.04 0.93 0.83 1dozA1 LEU 9 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 1dozA1 VAL 10 H 0.09 0.67 0.37 -0.55 8.24 8.82 1dozA1 VAL 10 HA 0.06 0.22 0.88 -0.75 4.13 4.54 1dozA1 VAL 10 HB 0.06 -0.06 0.14 -0.04 2.12 2.22 1dozA1 VAL 10 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.84 1dozA1 VAL 10 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1dozA1 MET 11 H 0.13 0.60 0.41 -0.55 8.47 9.06 1dozA1 MET 11 HA 0.06 0.38 1.12 -0.75 4.52 5.33 1dozA1 MET 11 HB2 0.21 -0.05 0.02 -0.04 2.15 2.29 1dozA1 MET 11 HB3 0.07 -0.03 0.02 -0.04 2.03 2.05 1dozA1 MET 11 HG2 0.04 0.05 -0.09 -0.04 2.63 2.58 1dozA1 MET 11 HG3 0.09 0.01 -0.32 -0.04 2.56 2.30 1dozA1 MET 11 HE3 0.15 -0.01 -0.24 -0.04 2.10 1.96 1dozA1 ALA 12 H 0.02 0.57 0.38 -0.55 8.40 8.83 1dozA1 ALA 12 HA 0.30 0.07 0.62 -0.75 4.34 4.57 1dozA1 ALA 12 HB3 0.20 0.02 -0.05 -0.04 1.41 1.54 1dozA1 TYR 13 H 0.43 0.19 0.17 -0.55 8.29 8.52 1dozA1 TYR 13 HA 0.17 0.06 0.54 -0.75 4.56 4.57 1dozA1 TYR 13 HB2 0.31 0.00 0.19 -0.04 3.06 3.52 1dozA1 TYR 13 HB3 0.26 0.01 0.17 -0.04 2.98 3.39 1dozA1 TYR 13 HD2 0.32 0.11 0.01 -0.04 7.15 7.55 1dozA1 TYR 13 HE2 0.16 0.01 0.01 -0.04 6.85 6.99 1dozA1 GLY 14 H 0.27 0.01 -0.11 -0.55 8.43 8.05 1dozA1 GLY 14 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 1dozA1 GLY 14 HA3 0.02 0.15 0.72 -0.51 4.01 4.39 1dozA1 THR 15 H -0.27 0.32 0.09 -0.55 8.28 7.87 1dozA1 THR 15 HA -0.52 0.17 0.66 -0.75 4.39 3.95 1dozA1 THR 15 HB -0.40 0.12 0.01 -0.04 4.32 4.01 1dozA1 THR 15 HG23 -0.48 -0.03 -0.16 -0.04 1.22 0.51 1dozA1 PRO 16 HA -0.52 0.08 0.44 -0.51 4.44 3.93 1dozA1 PRO 16 HB2 -0.38 0.04 -0.06 -0.04 2.28 1.83 1dozA1 PRO 16 HB3 -0.53 0.07 -0.08 -0.04 2.02 1.45 1dozA1 PRO 16 HG2 -0.63 0.03 -0.04 -0.04 2.03 1.35 1dozA1 PRO 16 HG3 -0.79 0.05 -0.01 -0.04 2.03 1.24 1dozA1 PRO 16 HD2 -0.65 0.06 0.19 -0.04 3.68 3.24 1dozA1 PRO 16 HD3 -2.05 0.17 0.09 -0.04 3.65 1.82 1dozA1 TYR 17 H -0.14 0.06 0.19 -0.55 8.29 7.85 1dozA1 TYR 17 HA -0.11 0.20 0.70 -0.75 4.56 4.59 1dozA1 TYR 17 HB2 -0.08 -0.05 0.09 -0.04 3.06 2.97 1dozA1 TYR 17 HB3 -0.07 0.04 0.04 -0.04 2.98 2.95 1dozA1 TYR 17 HD2 -0.08 -0.05 0.02 -0.04 7.15 7.00 1dozA1 TYR 17 HE2 -0.09 0.03 -0.01 -0.04 6.85 6.74 1dozA1 LYS 18 H -0.06 0.13 0.13 -0.55 8.42 8.06 1dozA1 LYS 18 HA -0.05 0.17 0.59 -0.75 4.32 4.28 1dozA1 LYS 18 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1dozA1 LYS 18 HB3 0.01 0.21 -0.11 -0.04 1.79 1.86 1dozA1 LYS 18 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.34 1dozA1 LYS 18 HG3 -0.01 -0.26 -0.17 -0.04 1.46 0.98 1dozA1 LYS 18 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 1dozA1 LYS 18 HD3 0.01 0.10 -0.06 -0.04 1.68 1.68 1dozA1 LYS 18 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.84 1dozA1 LYS 18 HE3 0.00 0.10 -0.04 -0.04 2.99 3.01 1dozA1 GLU 19 H -0.05 0.25 0.16 -0.55 8.60 8.42 1dozA1 GLU 19 HA -0.11 0.10 0.37 -0.75 4.29 3.89 1dozA1 GLU 19 HB2 -0.03 0.04 0.15 -0.04 2.09 2.21 1dozA1 GLU 19 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 1dozA1 GLU 19 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1dozA1 GLU 19 HG3 -0.02 0.00 0.10 -0.04 2.34 2.38 1dozA1 GLU 20 H -0.02 0.10 -0.20 -0.55 8.60 7.93 1dozA1 GLU 20 HA 0.00 0.13 0.39 -0.75 4.29 4.07 1dozA1 GLU 20 HB2 0.00 -0.01 0.00 -0.04 2.09 2.04 1dozA1 GLU 20 HB3 0.01 0.07 0.09 -0.04 1.99 2.11 1dozA1 GLU 20 HG2 0.00 0.08 0.03 -0.04 2.34 2.42 1dozA1 GLU 20 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1dozA1 ASP 21 H -0.04 0.39 -0.49 -0.55 8.40 7.70 1dozA1 ASP 21 HA 0.03 0.16 0.67 -0.75 4.63 4.74 1dozA1 ASP 21 HB2 -0.11 0.09 0.13 -0.04 2.71 2.78 1dozA1 ASP 21 HB3 -0.04 0.02 0.14 -0.04 2.70 2.78 1dozA1 ILE 22 H -0.02 0.52 -0.11 -0.55 8.25 8.09 1dozA1 ILE 22 HA 0.13 0.01 0.37 -0.75 4.18 3.94 1dozA1 ILE 22 HB 0.06 0.08 0.16 -0.04 1.89 2.15 1dozA1 ILE 22 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.39 1dozA1 ILE 22 HG13 -0.14 -0.03 0.12 -0.04 1.21 1.12 1dozA1 ILE 22 HG23 0.27 0.00 -0.12 -0.04 0.93 1.05 1dozA1 ILE 22 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1dozA1 GLU 23 H 0.08 0.19 -0.18 -0.55 8.60 8.15 1dozA1 GLU 23 HA 0.14 0.07 0.34 -0.75 4.29 4.09 1dozA1 GLU 23 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 1dozA1 GLU 23 HB3 0.06 0.02 0.10 -0.04 1.99 2.14 1dozA1 GLU 23 HG2 0.07 0.01 -0.29 -0.04 2.34 2.08 1dozA1 GLU 23 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 1dozA1 ARG 24 H 0.09 0.14 -0.15 -0.55 8.46 7.99 1dozA1 ARG 24 HA 0.10 0.09 0.40 -0.75 4.34 4.17 1dozA1 ARG 24 HB2 0.11 0.03 0.08 -0.04 1.90 2.08 1dozA1 ARG 24 HB3 0.08 0.01 0.10 -0.04 1.80 1.94 1dozA1 ARG 24 HG2 0.08 0.02 0.15 -0.04 1.67 1.88 1dozA1 ARG 24 HG3 0.11 0.04 -0.09 -0.04 1.67 1.69 1dozA1 ARG 24 HD2 0.09 0.02 0.02 -0.04 3.22 3.30 1dozA1 ARG 24 HD3 0.06 0.02 0.04 -0.04 3.22 3.31 1dozA1 TYR 25 H 0.17 0.49 -0.15 -0.55 8.29 8.25 1dozA1 TYR 25 HA -0.07 0.19 0.49 -0.75 4.56 4.42 1dozA1 TYR 25 HB2 -0.14 -0.06 0.06 -0.04 3.06 2.88 1dozA1 TYR 25 HB3 -0.16 0.07 0.18 -0.04 2.98 3.03 1dozA1 TYR 25 HD2 -0.62 0.06 -0.14 -0.04 7.15 6.41 1dozA1 TYR 25 HE2 -0.25 -0.02 -0.29 -0.04 6.85 6.25 1dozA1 TYR 26 H 0.20 0.67 0.02 -0.55 8.29 8.63 1dozA1 TYR 26 HA -0.15 0.02 0.49 -0.75 4.56 4.17 1dozA1 TYR 26 HB2 0.07 0.12 0.12 -0.04 3.06 3.32 1dozA1 TYR 26 HB3 0.03 -0.00 0.04 -0.04 2.98 3.00 1dozA1 TYR 26 HD2 0.11 0.08 0.05 -0.04 7.15 7.35 1dozA1 TYR 26 HE2 0.28 -0.03 -0.01 -0.04 6.85 7.06 1dozA1 THR 27 H 0.12 0.49 -0.21 -0.55 8.28 8.13 1dozA1 THR 27 HA 0.07 0.18 0.24 -0.75 4.39 4.13 1dozA1 THR 27 HB 0.09 0.05 0.08 -0.04 4.32 4.50 1dozA1 THR 27 HG23 0.04 -0.03 -0.36 -0.04 1.22 0.83 1dozA1 HIS 28 H 0.12 0.52 -0.21 -0.55 8.41 8.30 1dozA1 HIS 28 HA 0.03 -0.04 0.35 -0.75 4.63 4.21 1dozA1 HIS 28 HB2 0.06 0.09 0.20 -0.04 3.26 3.58 1dozA1 HIS 28 HB3 -0.03 0.13 0.22 -0.04 3.20 3.47 1dozA1 HIS 28 HD2 0.11 -0.05 -0.02 -0.04 6.97 6.97 1dozA1 HIS 28 HE1 -0.02 0.01 0.03 -0.04 7.75 7.72 1dozA1 ILE 29 H -0.17 0.49 -0.08 -0.55 8.25 7.94 1dozA1 ILE 29 HA -0.32 0.01 0.50 -0.75 4.18 3.62 1dozA1 ILE 29 HB -0.21 0.05 0.17 -0.04 1.89 1.86 1dozA1 ILE 29 HG12 -1.44 -0.06 0.05 -0.04 1.49 0.00 1dozA1 ILE 29 HG13 -1.01 0.14 0.10 -0.04 1.21 0.40 1dozA1 ILE 29 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1dozA1 ILE 29 HD13 -1.01 -0.04 -0.07 -0.04 0.88 -0.29 1dozA1 ARG 30 H 0.03 0.60 -0.28 -0.55 8.46 8.26 1dozA1 ARG 30 HA 0.08 0.05 0.60 -0.75 4.34 4.32 1dozA1 ARG 30 HB2 0.06 0.17 0.18 -0.04 1.90 2.27 1dozA1 ARG 30 HB3 0.06 -0.08 0.23 -0.04 1.80 1.96 1dozA1 ARG 30 HG2 0.08 -0.09 0.05 -0.04 1.67 1.67 1dozA1 ARG 30 HG3 0.11 -0.07 0.02 -0.04 1.67 1.69 1dozA1 ARG 30 HD2 0.08 -0.15 -0.00 -0.04 3.22 3.10 1dozA1 ARG 30 HD3 0.11 0.08 -0.08 -0.04 3.22 3.29 1dozA1 ARG 31 H 0.02 0.42 -0.75 -0.55 8.46 7.59 1dozA1 ARG 31 HA -0.05 0.05 0.34 -0.75 4.34 3.92 1dozA1 ARG 31 HB2 0.04 0.10 -0.16 -0.04 1.90 1.84 1dozA1 ARG 31 HB3 0.01 -0.06 0.17 -0.04 1.80 1.88 1dozA1 ARG 31 HG2 0.04 0.03 0.05 -0.04 1.67 1.75 1dozA1 ARG 31 HG3 0.09 0.11 -0.11 -0.04 1.67 1.72 1dozA1 ARG 31 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 1dozA1 ARG 31 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 1dozA1 GLY 32 H -0.02 0.49 -0.16 -0.55 8.43 8.20 1dozA1 GLY 32 HA2 -0.01 -0.08 0.21 -0.51 4.01 3.62 1dozA1 GLY 32 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19 1dozA1 ARG 33 H 0.02 0.44 -0.42 -0.55 8.46 7.95 1dozA1 ARG 33 HA 0.02 0.08 0.76 -0.75 4.34 4.45 1dozA1 ARG 33 HB2 0.04 0.13 0.16 -0.04 1.90 2.19 1dozA1 ARG 33 HB3 0.03 -0.04 -0.04 -0.04 1.80 1.71 1dozA1 ARG 33 HG2 0.03 -0.06 0.01 -0.04 1.67 1.61 1dozA1 ARG 33 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.59 1dozA1 ARG 33 HD2 0.01 -0.05 -0.26 -0.04 3.22 2.88 1dozA1 ARG 33 HD3 0.03 0.33 -0.01 -0.04 3.22 3.52 1dozA1 LYS 34 H 0.03 0.17 0.12 -0.55 8.42 8.17 1dozA1 LYS 34 HA 0.05 0.03 0.31 -0.75 4.32 3.96 1dozA1 LYS 34 HB2 0.03 -0.01 0.06 -0.04 1.87 1.92 1dozA1 LYS 34 HB3 0.03 -0.03 0.10 -0.04 1.79 1.84 1dozA1 LYS 34 HG2 0.03 0.17 -0.24 -0.04 1.46 1.38 1dozA1 LYS 34 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1dozA1 LYS 34 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1dozA1 LYS 34 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.63 1dozA1 LYS 34 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1dozA1 LYS 34 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1dozA1 PRO 35 HA 0.02 0.04 0.41 -0.51 4.44 4.40 1dozA1 PRO 35 HB2 0.02 -0.04 -0.04 -0.04 2.28 2.18 1dozA1 PRO 35 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.94 1dozA1 PRO 35 HG2 0.12 -0.03 -0.00 -0.04 2.03 2.08 1dozA1 PRO 35 HG3 0.09 0.13 -0.02 -0.04 2.03 2.18 1dozA1 PRO 35 HD2 0.07 0.02 0.17 -0.04 3.68 3.90 1dozA1 PRO 35 HD3 0.08 0.17 0.14 -0.04 3.65 4.00 1dozA1 GLU 36 H 0.00 0.06 0.17 -0.55 8.60 8.28 1dozA1 GLU 36 HA 0.01 0.22 0.47 -0.75 4.29 4.23 1dozA1 GLU 36 HB2 -0.01 -0.17 0.10 -0.04 2.09 1.97 1dozA1 GLU 36 HB3 -0.00 0.03 0.16 -0.04 1.99 2.14 1dozA1 GLU 36 HG2 0.00 0.03 0.11 -0.04 2.34 2.44 1dozA1 GLU 36 HG3 0.00 0.01 0.07 -0.04 2.34 2.37 1dozA1 PRO 37 HA 0.00 0.09 0.39 -0.51 4.44 4.42 1dozA1 PRO 37 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 1dozA1 PRO 37 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1dozA1 PRO 37 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 1dozA1 PRO 37 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1dozA1 PRO 37 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1dozA1 PRO 37 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 1dozA1 GLU 38 H -0.01 0.16 -0.14 -0.55 8.60 8.07 1dozA1 GLU 38 HA -0.02 0.10 0.40 -0.75 4.29 4.02 1dozA1 GLU 38 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1dozA1 GLU 38 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1dozA1 GLU 38 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1dozA1 GLU 38 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 1dozA1 MET 39 H -0.02 0.12 -0.26 -0.55 8.47 7.77 1dozA1 MET 39 HA -0.06 0.07 0.45 -0.75 4.52 4.23 1dozA1 MET 39 HB2 -0.04 0.00 0.09 -0.04 2.15 2.16 1dozA1 MET 39 HB3 -0.03 0.08 0.06 -0.04 2.03 2.11 1dozA1 MET 39 HG2 -0.10 0.01 -0.27 -0.04 2.63 2.22 1dozA1 MET 39 HG3 -0.10 -0.02 0.04 -0.04 2.56 2.44 1dozA1 MET 39 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 1dozA1 LEU 40 H -0.02 0.53 -0.25 -0.55 8.37 8.08 1dozA1 LEU 40 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 1dozA1 LEU 40 HB2 0.00 0.14 0.06 -0.04 1.64 1.80 1dozA1 LEU 40 HB3 0.00 0.00 -0.08 -0.04 1.64 1.53 1dozA1 LEU 40 HG 0.03 -0.09 -0.02 -0.04 1.64 1.53 1dozA1 LEU 40 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1dozA1 LEU 40 HD23 0.02 0.04 -0.10 -0.04 0.89 0.81 1dozA1 GLN 41 H -0.02 0.54 -0.15 -0.55 8.47 8.29 1dozA1 GLN 41 HA -0.01 0.03 0.51 -0.75 4.36 4.13 1dozA1 GLN 41 HB2 -0.01 0.02 0.10 -0.04 2.15 2.21 1dozA1 GLN 41 HB3 -0.02 0.09 0.14 -0.04 2.02 2.18 1dozA1 GLN 41 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.34 1dozA1 GLN 41 HG3 -0.03 -0.01 -0.21 -0.04 2.39 2.10 1dozA1 GLN 41 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1dozA1 GLN 41 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1dozA1 ASP 42 H -0.05 0.59 -0.10 -0.55 8.40 8.29 1dozA1 ASP 42 HA -0.07 0.03 0.44 -0.75 4.63 4.28 1dozA1 ASP 42 HB2 -0.06 0.03 0.11 -0.04 2.71 2.75 1dozA1 ASP 42 HB3 -0.08 0.09 0.20 -0.04 2.70 2.86 1dozA1 LEU 43 H -0.08 0.56 -0.22 -0.55 8.37 8.09 1dozA1 LEU 43 HA -0.16 -0.00 0.42 -0.75 4.35 3.86 1dozA1 LEU 43 HB2 -0.05 0.13 0.17 -0.04 1.64 1.85 1dozA1 LEU 43 HB3 -0.00 -0.09 0.02 -0.04 1.64 1.53 1dozA1 LEU 43 HG -0.20 0.23 0.09 -0.04 1.64 1.72 1dozA1 LEU 43 HD13 -0.46 -0.02 -0.07 -0.04 0.93 0.34 1dozA1 LEU 43 HD23 -0.43 -0.02 -0.00 -0.04 0.89 0.40 1dozA1 LYS 44 H -0.00 0.52 -0.13 -0.55 8.42 8.25 1dozA1 LYS 44 HA 0.08 -0.05 0.44 -0.75 4.32 4.04 1dozA1 LYS 44 HB2 -0.00 0.19 0.18 -0.04 1.87 2.19 1dozA1 LYS 44 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1dozA1 LYS 44 HG2 0.01 -0.10 0.08 -0.04 1.46 1.41 1dozA1 LYS 44 HG3 0.02 0.20 0.13 -0.04 1.46 1.77 1dozA1 LYS 44 HD2 -0.00 0.04 0.03 -0.04 1.69 1.71 1dozA1 LYS 44 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 1dozA1 LYS 44 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1dozA1 LYS 44 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 1dozA1 ASP 45 H -0.05 0.54 -0.24 -0.55 8.40 8.10 1dozA1 ASP 45 HA -0.04 0.00 0.41 -0.75 4.63 4.25 1dozA1 ASP 45 HB2 -0.10 0.13 0.16 -0.04 2.71 2.86 1dozA1 ASP 45 HB3 -0.08 -0.03 0.00 -0.04 2.70 2.55 1dozA1 ARG 46 H -0.21 0.52 -0.13 -0.55 8.46 8.08 1dozA1 ARG 46 HA -0.51 0.06 0.49 -0.75 4.34 3.62 1dozA1 ARG 46 HB2 -0.51 0.06 0.16 -0.04 1.90 1.57 1dozA1 ARG 46 HB3 -1.06 -0.09 0.00 -0.04 1.80 0.61 1dozA1 ARG 46 HG2 -1.02 -0.02 0.02 -0.04 1.67 0.61 1dozA1 ARG 46 HG3 -0.41 0.32 0.06 -0.04 1.67 1.61 1dozA1 ARG 46 HD2 -0.43 -0.03 -0.03 -0.04 3.22 2.68 1dozA1 ARG 46 HD3 -0.91 -0.06 -0.04 -0.04 3.22 2.18 1dozA1 TYR 47 H -0.04 0.61 -0.08 -0.55 8.29 8.22 1dozA1 TYR 47 HA -0.06 0.02 0.37 -0.75 4.56 4.14 1dozA1 TYR 47 HB2 -0.05 0.15 0.14 -0.04 3.06 3.26 1dozA1 TYR 47 HB3 -0.03 -0.12 -0.10 -0.04 2.98 2.68 1dozA1 TYR 47 HD2 -0.02 0.15 -0.07 -0.04 7.15 7.18 1dozA1 TYR 47 HE2 0.14 -0.02 0.00 -0.04 6.85 6.93 1dozA1 GLU 48 H 0.02 0.50 -0.26 -0.55 8.60 8.31 1dozA1 GLU 48 HA 0.03 -0.06 0.44 -0.75 4.29 3.95 1dozA1 GLU 48 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1dozA1 GLU 48 HB3 -0.02 0.14 0.18 -0.04 1.99 2.25 1dozA1 GLU 48 HG2 -0.01 0.07 -0.23 -0.04 2.34 2.12 1dozA1 GLU 48 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 1dozA1 ALA 49 H -0.05 0.47 -0.17 -0.55 8.40 8.10 1dozA1 ALA 49 HA -0.01 0.02 0.34 -0.75 4.34 3.93 1dozA1 ALA 49 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 1dozA1 ILE 50 H -0.01 0.33 -0.29 -0.55 8.25 7.73 1dozA1 ILE 50 HA 0.04 0.19 0.63 -0.75 4.18 4.28 1dozA1 ILE 50 HB 0.05 -0.06 0.06 -0.04 1.89 1.89 1dozA1 ILE 50 HG12 -0.05 0.10 0.05 -0.04 1.49 1.55 1dozA1 ILE 50 HG13 0.07 0.11 -0.23 -0.04 1.21 1.11 1dozA1 ILE 50 HG23 0.09 0.03 -0.20 -0.04 0.93 0.81 1dozA1 ILE 50 HD13 -0.02 -0.06 -0.13 -0.04 0.88 0.63 1dozA1 GLY 51 H 0.03 0.43 -0.46 -0.55 8.43 7.88 1dozA1 GLY 51 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1dozA1 GLY 51 HA3 0.04 0.14 0.75 -0.51 4.01 4.43 1dozA1 GLY 52 H 0.07 0.48 0.03 -0.55 8.43 8.46 1dozA1 GLY 52 HA2 0.05 -0.08 0.30 -0.51 4.01 3.77 1dozA1 GLY 52 HA3 0.04 0.19 0.87 -0.51 4.01 4.60 1dozA1 ILE 53 H 0.00 0.04 0.11 -0.55 8.25 7.86 1dozA1 ILE 53 HA 0.02 0.18 0.68 -0.75 4.18 4.30 1dozA1 ILE 53 HB -0.09 -0.09 -0.03 -0.04 1.89 1.64 1dozA1 ILE 53 HG12 -0.58 0.05 -0.12 -0.04 1.49 0.80 1dozA1 ILE 53 HG13 -0.07 -0.00 -0.17 -0.04 1.21 0.93 1dozA1 ILE 53 HG23 -0.23 0.02 -0.56 -0.04 0.93 0.12 1dozA1 ILE 53 HD13 -0.36 -0.01 -0.21 -0.04 0.88 0.26 1dozA1 SER 54 H -0.00 0.02 0.06 -0.55 8.46 8.00 1dozA1 SER 54 HA 0.01 0.14 0.32 -0.75 4.49 4.19 1dozA1 SER 54 HB2 0.02 0.03 0.11 -0.04 3.95 4.06 1dozA1 SER 54 HB3 0.01 -0.05 0.17 -0.04 3.93 4.01 1dozA1 PRO 55 HA 0.04 0.08 0.51 -0.51 4.44 4.56 1dozA1 PRO 55 HB2 0.07 0.08 -0.07 -0.04 2.28 2.32 1dozA1 PRO 55 HB3 0.05 0.01 0.06 -0.04 2.02 2.09 1dozA1 PRO 55 HG2 0.04 0.19 -0.07 -0.04 2.03 2.15 1dozA1 PRO 55 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 1dozA1 PRO 55 HD2 0.05 0.27 -0.56 -0.04 3.68 3.40 1dozA1 PRO 55 HD3 0.03 -0.05 -0.16 -0.04 3.65 3.43 1dozA1 LEU 56 H 0.03 0.60 -0.22 -0.55 8.37 8.24 1dozA1 LEU 56 HA 0.20 0.05 0.26 -0.75 4.35 4.11 1dozA1 LEU 56 HB2 -0.13 0.09 0.14 -0.04 1.64 1.70 1dozA1 LEU 56 HB3 -0.19 -0.14 -0.02 -0.04 1.64 1.25 1dozA1 LEU 56 HG 0.05 0.22 0.19 -0.04 1.64 2.07 1dozA1 LEU 56 HD13 0.04 -0.03 0.05 -0.04 0.93 0.96 1dozA1 LEU 56 HD23 0.22 -0.04 0.07 -0.04 0.89 1.10 1dozA1 ALA 57 H -0.06 0.34 -0.02 -0.55 8.40 8.11 1dozA1 ALA 57 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1dozA1 ALA 57 HB3 -0.07 0.06 0.02 -0.04 1.41 1.38 1dozA1 GLN 58 H 0.06 0.26 -0.50 -0.55 8.47 7.74 1dozA1 GLN 58 HA 0.05 0.03 0.39 -0.75 4.36 4.09 1dozA1 GLN 58 HB2 0.04 0.02 0.08 -0.04 2.15 2.24 1dozA1 GLN 58 HB3 0.05 0.17 0.13 -0.04 2.02 2.33 1dozA1 GLN 58 HG2 0.02 0.02 -0.01 -0.04 2.40 2.38 1dozA1 GLN 58 HG3 0.03 0.01 -0.25 -0.04 2.39 2.14 1dozA1 GLN 58 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.89 1dozA1 GLN 58 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.60 1dozA1 ILE 59 H 0.11 0.48 -0.17 -0.55 8.25 8.12 1dozA1 ILE 59 HA 0.06 0.06 0.40 -0.75 4.18 3.94 1dozA1 ILE 59 HB 0.17 0.13 0.13 -0.04 1.89 2.28 1dozA1 ILE 59 HG12 0.05 -0.04 0.06 -0.04 1.49 1.52 1dozA1 ILE 59 HG13 0.08 0.28 0.11 -0.04 1.21 1.64 1dozA1 ILE 59 HG23 0.03 -0.05 -0.13 -0.04 0.93 0.74 1dozA1 ILE 59 HD13 0.05 -0.04 0.02 -0.04 0.88 0.87 1dozA1 THR 60 H 0.16 0.30 -0.21 -0.55 8.28 7.98 1dozA1 THR 60 HA 0.15 0.03 0.32 -0.75 4.39 4.13 1dozA1 THR 60 HB 0.11 0.20 0.10 -0.04 4.32 4.70 1dozA1 THR 60 HG23 0.13 -0.01 -0.13 -0.04 1.22 1.16 1dozA1 GLU 61 H 0.08 0.48 -0.22 -0.55 8.60 8.40 1dozA1 GLU 61 HA 0.07 0.01 0.40 -0.75 4.29 4.01 1dozA1 GLU 61 HB2 0.06 0.05 0.10 -0.04 2.09 2.26 1dozA1 GLU 61 HB3 0.04 0.13 0.15 -0.04 1.99 2.27 1dozA1 GLU 61 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.30 1dozA1 GLU 61 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1dozA1 GLN 62 H 0.05 0.62 -0.20 -0.55 8.47 8.39 1dozA1 GLN 62 HA 0.01 0.00 0.41 -0.75 4.36 4.03 1dozA1 GLN 62 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 1dozA1 GLN 62 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1dozA1 GLN 62 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1dozA1 GLN 62 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 1dozA1 GLN 62 HE21 -0.10 0.01 0.00 -0.04 6.97 6.84 1dozA1 GLN 62 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1dozA1 GLN 63 H 0.08 0.54 -0.20 -0.55 8.47 8.34 1dozA1 GLN 63 HA 0.06 0.03 0.43 -0.75 4.36 4.13 1dozA1 GLN 63 HB2 0.11 0.09 0.14 -0.04 2.15 2.45 1dozA1 GLN 63 HB3 0.09 -0.04 -0.06 -0.04 2.02 1.97 1dozA1 GLN 63 HG2 0.21 0.14 -0.12 -0.04 2.40 2.59 1dozA1 GLN 63 HG3 0.11 0.02 -0.19 -0.04 2.39 2.29 1dozA1 GLN 63 HE21 0.12 -0.14 -0.16 -0.04 6.97 6.75 1dozA1 GLN 63 HE22 0.13 0.45 -0.02 -0.04 7.69 8.21 1dozA1 ALA 64 H 0.07 0.56 -0.12 -0.55 8.40 8.35 1dozA1 ALA 64 HA -0.00 0.02 0.37 -0.75 4.34 3.97 1dozA1 ALA 64 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1dozA1 HIS 65 H 0.14 0.58 -0.14 -0.55 8.41 8.44 1dozA1 HIS 65 HA -0.02 0.02 0.44 -0.75 4.63 4.32 1dozA1 HIS 65 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 1dozA1 HIS 65 HB3 0.00 0.07 0.18 -0.04 3.20 3.41 1dozA1 HIS 65 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 1dozA1 HIS 65 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 1dozA1 ASN 66 H 0.14 0.73 -0.05 -0.55 8.53 8.80 1dozA1 ASN 66 HA 0.05 0.02 0.51 -0.75 4.76 4.59 1dozA1 ASN 66 HB2 0.03 0.08 0.15 -0.04 2.88 3.10 1dozA1 ASN 66 HB3 0.00 -0.06 0.03 -0.04 2.79 2.72 1dozA1 ASN 66 HD21 0.04 -0.09 0.03 -0.04 7.03 6.97 1dozA1 ASN 66 HD22 0.03 0.20 0.07 -0.04 7.74 7.99 1dozA1 LEU 67 H -0.03 0.57 -0.20 -0.55 8.37 8.17 1dozA1 LEU 67 HA -0.09 0.00 0.41 -0.75 4.35 3.92 1dozA1 LEU 67 HB2 -0.14 0.04 0.09 -0.04 1.64 1.59 1dozA1 LEU 67 HB3 -0.10 0.09 0.12 -0.04 1.64 1.72 1dozA1 LEU 67 HG -0.21 0.01 -0.26 -0.04 1.64 1.13 1dozA1 LEU 67 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.57 1dozA1 LEU 67 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.47 1dozA1 GLU 68 H -0.08 0.59 -0.16 -0.55 8.60 8.41 1dozA1 GLU 68 HA -0.09 -0.01 0.34 -0.75 4.29 3.77 1dozA1 GLU 68 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.06 1dozA1 GLU 68 HB3 -0.13 0.15 0.19 -0.04 1.99 2.16 1dozA1 GLU 68 HG2 -0.03 0.04 -0.27 -0.04 2.34 2.03 1dozA1 GLU 68 HG3 0.03 -0.04 -0.19 -0.04 2.34 2.10 1dozA1 GLN 69 H -0.14 0.46 -0.14 -0.55 8.47 8.11 1dozA1 GLN 69 HA -0.05 0.07 0.39 -0.75 4.36 4.01 1dozA1 GLN 69 HB2 -0.20 0.01 0.12 -0.04 2.15 2.03 1dozA1 GLN 69 HB3 -0.08 0.03 0.15 -0.04 2.02 2.08 1dozA1 GLN 69 HG2 0.00 -0.01 -0.19 -0.04 2.40 2.17 1dozA1 GLN 69 HG3 -0.03 0.00 0.05 -0.04 2.39 2.37 1dozA1 GLN 69 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 1dozA1 GLN 69 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1dozA1 HIS 70 H 0.05 0.70 -0.09 -0.55 8.41 8.52 1dozA1 HIS 70 HA -0.04 0.01 0.42 -0.75 4.63 4.27 1dozA1 HIS 70 HB2 -0.06 0.05 0.10 -0.04 3.26 3.32 1dozA1 HIS 70 HB3 -0.10 0.05 0.08 -0.04 3.20 3.19 1dozA1 HIS 70 HD2 -0.10 0.03 -0.16 -0.04 6.97 6.69 1dozA1 HIS 70 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 1dozA1 LEU 71 H -0.06 0.68 -0.11 -0.55 8.37 8.33 1dozA1 LEU 71 HA -0.15 -0.04 0.36 -0.75 4.35 3.76 1dozA1 LEU 71 HB2 -0.22 0.16 0.14 -0.04 1.64 1.68 1dozA1 LEU 71 HB3 -0.27 -0.03 -0.06 -0.04 1.64 1.24 1dozA1 LEU 71 HG -0.23 -0.02 0.05 -0.04 1.64 1.40 1dozA1 LEU 71 HD13 -0.75 -0.02 -0.13 -0.04 0.93 -0.01 1dozA1 LEU 71 HD23 -0.28 -0.00 0.02 -0.04 0.89 0.59 1dozA1 ASN 72 H 0.02 0.42 -0.27 -0.55 8.53 8.16 1dozA1 ASN 72 HA 0.10 0.10 0.52 -0.75 4.76 4.72 1dozA1 ASN 72 HB2 0.01 0.08 0.22 -0.04 2.88 3.15 1dozA1 ASN 72 HB3 0.02 -0.05 0.10 -0.04 2.79 2.81 1dozA1 ASN 72 HD21 0.07 0.34 0.16 -0.04 7.03 7.55 1dozA1 ASN 72 HD22 0.01 -0.08 0.02 -0.04 7.74 7.65 1dozA1 GLU 73 H -0.06 0.33 -0.20 -0.55 8.60 8.13 1dozA1 GLU 73 HA -0.03 0.13 0.78 -0.75 4.29 4.42 1dozA1 GLU 73 HB2 -0.06 -0.00 0.15 -0.04 2.09 2.14 1dozA1 GLU 73 HB3 -0.02 -0.09 0.07 -0.04 1.99 1.90 1dozA1 GLU 73 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 1dozA1 GLU 73 HG3 -0.01 0.36 0.08 -0.04 2.34 2.73 1dozA1 ILE 74 H -0.19 0.51 0.01 -0.55 8.25 8.04 1dozA1 ILE 74 HA -0.10 0.09 0.51 -0.75 4.18 3.92 1dozA1 ILE 74 HB -0.15 -0.08 0.12 -0.04 1.89 1.74 1dozA1 ILE 74 HG12 -0.25 0.20 0.09 -0.04 1.49 1.49 1dozA1 ILE 74 HG13 -0.11 0.00 -0.24 -0.04 1.21 0.83 1dozA1 ILE 74 HG23 -0.64 0.05 0.02 -0.04 0.93 0.32 1dozA1 ILE 74 HD13 -0.19 -0.05 -0.09 -0.04 0.88 0.51 1dozA1 GLN 75 H -0.03 0.49 -0.20 -0.55 8.47 8.18 1dozA1 GLN 75 HA -0.02 0.09 0.68 -0.75 4.36 4.36 1dozA1 GLN 75 HB2 0.01 -0.20 0.12 -0.04 2.15 2.05 1dozA1 GLN 75 HB3 -0.00 0.04 -0.02 -0.04 2.02 2.00 1dozA1 GLN 75 HG2 0.08 -0.07 -0.04 -0.04 2.40 2.33 1dozA1 GLN 75 HG3 0.04 0.29 0.04 -0.04 2.39 2.72 1dozA1 GLN 75 HE21 0.05 0.53 0.06 -0.04 6.97 7.56 1dozA1 GLN 75 HE22 0.19 0.34 -0.08 -0.04 7.69 8.10 1dozA1 ASP 76 H -0.01 0.06 0.14 -0.55 8.40 8.04 1dozA1 ASP 76 HA -0.02 0.37 0.93 -0.75 4.63 5.16 1dozA1 ASP 76 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.65 1dozA1 ASP 76 HB3 -0.02 0.02 0.12 -0.04 2.70 2.79 1dozA1 GLU 77 H -0.02 0.01 0.02 -0.55 8.60 8.06 1dozA1 GLU 77 HA -0.03 0.22 0.67 -0.75 4.29 4.40 1dozA1 GLU 77 HB2 -0.03 0.00 0.03 -0.04 2.09 2.05 1dozA1 GLU 77 HB3 -0.03 0.04 0.04 -0.04 1.99 1.99 1dozA1 GLU 77 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 1dozA1 GLU 77 HG3 -0.01 -0.14 0.04 -0.04 2.34 2.19 1dozA1 ILE 78 H -0.07 0.07 -0.03 -0.55 8.25 7.68 1dozA1 ILE 78 HA -0.19 0.30 0.98 -0.75 4.18 4.51 1dozA1 ILE 78 HB -0.35 -0.05 -0.06 -0.04 1.89 1.39 1dozA1 ILE 78 HG12 -0.16 0.09 -0.19 -0.04 1.49 1.19 1dozA1 ILE 78 HG13 -0.09 -0.19 -0.29 -0.04 1.21 0.59 1dozA1 ILE 78 HG23 -0.95 0.01 -0.31 -0.04 0.93 -0.36 1dozA1 ILE 78 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 1dozA1 THR 79 H -0.22 0.70 0.23 -0.55 8.28 8.44 1dozA1 THR 79 HA -0.07 0.19 0.91 -0.75 4.39 4.66 1dozA1 THR 79 HB -0.06 0.02 -0.04 -0.04 4.32 4.21 1dozA1 THR 79 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.05 1dozA1 PHE 80 H 0.14 0.19 0.06 -0.55 8.34 8.18 1dozA1 PHE 80 HA 0.01 0.34 0.88 -0.75 4.62 5.10 1dozA1 PHE 80 HB2 -0.03 0.03 0.04 -0.04 3.15 3.15 1dozA1 PHE 80 HB3 -0.00 -0.05 -0.14 -0.04 3.06 2.83 1dozA1 PHE 80 HD2 -0.01 0.05 -0.26 -0.04 7.28 7.02 1dozA1 PHE 80 HE2 -0.02 0.03 -0.17 -0.04 7.38 7.17 1dozA1 PHE 80 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.09 1dozA1 LYS 81 H 0.20 0.54 0.31 -0.55 8.42 8.91 1dozA1 LYS 81 HA 0.02 0.13 0.83 -0.75 4.32 4.54 1dozA1 LYS 81 HB2 0.06 0.05 -0.04 -0.04 1.87 1.90 1dozA1 LYS 81 HB3 0.22 -0.03 0.10 -0.04 1.79 2.05 1dozA1 LYS 81 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.32 1dozA1 LYS 81 HG3 -0.40 0.10 -0.20 -0.04 1.46 0.92 1dozA1 LYS 81 HD2 -0.09 -0.06 0.12 -0.04 1.69 1.62 1dozA1 LYS 81 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1dozA1 LYS 81 HE2 -0.11 0.00 -0.01 -0.04 2.99 2.84 1dozA1 LYS 81 HE3 -0.22 0.02 0.02 -0.04 2.99 2.77 1dozA1 ALA 82 H -0.05 0.13 0.11 -0.55 8.40 8.05 1dozA1 ALA 82 HA 0.10 0.24 0.74 -0.75 4.34 4.66 1dozA1 ALA 82 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 1dozA1 TYR 83 H 0.20 0.71 0.43 -0.55 8.29 9.08 1dozA1 TYR 83 HA 0.03 0.12 0.74 -0.75 4.56 4.69 1dozA1 TYR 83 HB2 0.03 -0.05 0.01 -0.04 3.06 3.01 1dozA1 TYR 83 HB3 0.03 -0.01 -0.06 -0.04 2.98 2.90 1dozA1 TYR 83 HD2 0.03 -0.02 -0.14 -0.04 7.15 6.99 1dozA1 TYR 83 HE2 0.03 0.01 -0.16 -0.04 6.85 6.69 1dozA1 ILE 84 H 0.08 0.16 0.12 -0.55 8.25 8.06 1dozA1 ILE 84 HA 0.08 0.36 0.94 -0.75 4.18 4.81 1dozA1 ILE 84 HB 0.05 -0.03 0.13 -0.04 1.89 2.00 1dozA1 ILE 84 HG12 0.07 0.03 -0.05 -0.04 1.49 1.50 1dozA1 ILE 84 HG13 0.05 -0.06 -0.14 -0.04 1.21 1.03 1dozA1 ILE 84 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 1dozA1 ILE 84 HD13 0.05 -0.00 -0.04 -0.04 0.88 0.85 1dozA1 GLY 85 H 0.06 0.64 0.30 -0.55 8.43 8.88 1dozA1 GLY 85 HA2 0.02 0.22 0.62 -0.51 4.01 4.36 1dozA1 GLY 85 HA3 0.03 -0.04 0.18 -0.51 4.01 3.66 1dozA1 LEU 86 H -0.07 0.56 0.27 -0.55 8.37 8.59 1dozA1 LEU 86 HA -0.12 0.24 1.09 -0.75 4.35 4.81 1dozA1 LEU 86 HB2 -0.23 0.32 -0.10 -0.04 1.64 1.58 1dozA1 LEU 86 HB3 -0.13 -0.13 -0.08 -0.04 1.64 1.26 1dozA1 LEU 86 HG -0.04 0.08 -0.30 -0.04 1.64 1.34 1dozA1 LEU 86 HD13 -0.05 -0.02 -0.24 -0.04 0.93 0.58 1dozA1 LEU 86 HD23 0.03 -0.03 -0.25 -0.04 0.89 0.59 1dozA1 LYS 87 H -0.24 0.38 0.27 -0.55 8.42 8.28 1dozA1 LYS 87 HA -0.23 0.09 0.80 -0.75 4.32 4.23 1dozA1 LYS 87 HB2 -0.69 -0.05 0.08 -0.04 1.87 1.17 1dozA1 LYS 87 HB3 -0.49 0.05 0.30 -0.04 1.79 1.60 1dozA1 LYS 87 HG2 -0.47 -0.04 0.01 -0.04 1.46 0.93 1dozA1 LYS 87 HG3 -1.31 0.05 -0.24 -0.04 1.46 -0.08 1dozA1 LYS 87 HD2 -0.20 -0.02 0.12 -0.04 1.69 1.55 1dozA1 LYS 87 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.51 1dozA1 LYS 87 HE2 -0.05 0.03 0.01 -0.04 2.99 2.93 1dozA1 LYS 87 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 1dozA1 HIS 88 H -0.26 0.45 0.26 -0.55 8.41 8.32 1dozA1 HIS 88 HA -0.67 0.31 1.04 -0.75 4.63 4.56 1dozA1 HIS 88 HB2 -0.43 0.06 0.06 -0.04 3.26 2.90 1dozA1 HIS 88 HB3 -0.50 -0.00 0.16 -0.04 3.20 2.82 1dozA1 HIS 88 HD2 -1.72 -0.01 0.04 -0.04 6.97 5.23 1dozA1 HIS 88 HE1 0.06 0.08 0.00 -0.04 7.75 7.85 1dozA1 ILE 89 H -0.40 0.30 -0.19 -0.55 8.25 7.42 1dozA1 ILE 89 HA -0.24 0.07 0.41 -0.75 4.18 3.67 1dozA1 ILE 89 HB 0.05 0.08 -0.35 -0.04 1.89 1.62 1dozA1 ILE 89 HG12 0.05 0.11 0.04 -0.04 1.49 1.64 1dozA1 ILE 89 HG13 0.01 -0.01 0.11 -0.04 1.21 1.27 1dozA1 ILE 89 HG23 -0.19 0.07 -0.25 -0.04 0.93 0.52 1dozA1 ILE 89 HD13 -0.12 0.01 -0.03 -0.04 0.88 0.70 1dozA1 GLU 90 H -0.30 0.09 0.06 -0.55 8.60 7.91 1dozA1 GLU 90 HA -0.82 -0.07 0.32 -0.75 4.29 2.97 1dozA1 GLU 90 HB2 -0.09 0.01 0.12 -0.04 2.09 2.10 1dozA1 GLU 90 HB3 -0.10 0.01 0.09 -0.04 1.99 1.96 1dozA1 GLU 90 HG2 -0.07 0.06 -0.18 -0.04 2.34 2.11 1dozA1 GLU 90 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.30 1dozA1 PRO 91 HA -0.08 -0.05 0.42 -0.51 4.44 4.22 1dozA1 PRO 91 HB2 0.02 0.12 0.06 -0.04 2.28 2.44 1dozA1 PRO 91 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1dozA1 PRO 91 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1dozA1 PRO 91 HG3 0.01 0.03 0.10 -0.04 2.03 2.14 1dozA1 PRO 91 HD2 0.05 0.07 0.33 -0.04 3.68 4.09 1dozA1 PRO 91 HD3 -0.01 0.07 0.10 -0.04 3.65 3.77 1dozA1 PHE 92 H 0.05 0.07 0.15 -0.55 8.34 8.05 1dozA1 PHE 92 HA -0.07 0.40 0.72 -0.75 4.62 4.92 1dozA1 PHE 92 HB2 -0.02 -0.11 0.09 -0.04 3.15 3.07 1dozA1 PHE 92 HB3 -0.05 0.00 0.12 -0.04 3.06 3.09 1dozA1 PHE 92 HD2 -0.07 0.08 -0.03 -0.04 7.28 7.22 1dozA1 PHE 92 HE2 -0.21 0.07 -0.19 -0.04 7.38 7.01 1dozA1 PHE 92 HZ -0.03 0.04 -0.20 -0.04 7.32 7.09 1dozA1 ILE 93 H 0.08 0.53 0.21 -0.55 8.25 8.53 1dozA1 ILE 93 HA 0.02 0.02 0.32 -0.75 4.18 3.78 1dozA1 ILE 93 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 1dozA1 ILE 93 HG12 -0.07 0.01 -0.15 -0.04 1.49 1.24 1dozA1 ILE 93 HG13 -0.12 0.10 -0.23 -0.04 1.21 0.92 1dozA1 ILE 93 HG23 0.01 0.03 -0.24 -0.04 0.93 0.70 1dozA1 ILE 93 HD13 -0.28 0.02 -0.05 -0.04 0.88 0.53 1dozA1 GLU 94 H 0.05 0.13 -0.16 -0.55 8.60 8.08 1dozA1 GLU 94 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1dozA1 GLU 94 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1dozA1 GLU 94 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.00 1dozA1 GLU 94 HG2 -0.03 0.06 -0.00 -0.04 2.34 2.33 1dozA1 GLU 94 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.37 1dozA1 ASP 95 H 0.11 0.09 -0.37 -0.55 8.40 7.69 1dozA1 ASP 95 HA 0.05 0.09 0.39 -0.75 4.63 4.41 1dozA1 ASP 95 HB2 0.09 0.11 0.06 -0.04 2.71 2.92 1dozA1 ASP 95 HB3 0.07 0.04 0.03 -0.04 2.70 2.80 1dozA1 ALA 96 H 0.06 0.44 -0.19 -0.55 8.40 8.16 1dozA1 ALA 96 HA 0.11 0.05 0.39 -0.75 4.34 4.14 1dozA1 ALA 96 HB3 0.09 0.07 -0.13 -0.04 1.41 1.40 1dozA1 VAL 97 H 0.01 0.46 -0.14 -0.55 8.24 8.02 1dozA1 VAL 97 HA -0.08 0.03 0.28 -0.75 4.13 3.61 1dozA1 VAL 97 HB -0.01 0.05 0.06 -0.04 2.12 2.18 1dozA1 VAL 97 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 1dozA1 VAL 97 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 1dozA1 ALA 98 H 0.01 0.45 -0.29 -0.55 8.40 8.02 1dozA1 ALA 98 HA 0.00 0.08 0.36 -0.75 4.34 4.03 1dozA1 ALA 98 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1dozA1 GLU 99 H 0.02 0.40 -0.37 -0.55 8.60 8.11 1dozA1 GLU 99 HA 0.07 0.03 0.45 -0.75 4.29 4.09 1dozA1 GLU 99 HB2 0.11 0.07 0.12 -0.04 2.09 2.35 1dozA1 GLU 99 HB3 0.20 0.06 0.06 -0.04 1.99 2.28 1dozA1 GLU 99 HG2 0.20 -0.01 0.01 -0.04 2.34 2.49 1dozA1 GLU 99 HG3 0.11 -0.03 0.03 -0.04 2.34 2.41 1dozA1 MET 100 H -0.23 0.52 -0.11 -0.55 8.47 8.11 1dozA1 MET 100 HA -0.51 0.00 0.36 -0.75 4.52 3.62 1dozA1 MET 100 HB2 -0.24 0.15 0.08 -0.04 2.15 2.09 1dozA1 MET 100 HB3 -0.30 -0.03 -0.10 -0.04 2.03 1.56 1dozA1 MET 100 HG2 -2.23 -0.02 -0.05 -0.04 2.63 0.29 1dozA1 MET 100 HG3 -0.84 0.13 -0.07 -0.04 2.56 1.75 1dozA1 MET 100 HE3 -0.09 0.01 -0.18 -0.04 2.10 1.79 1dozA1 HIS 101 H 0.03 0.47 -0.27 -0.55 8.41 8.09 1dozA1 HIS 101 HA -0.05 0.20 0.32 -0.75 4.63 4.34 1dozA1 HIS 101 HB2 -0.04 0.00 0.05 -0.04 3.26 3.23 1dozA1 HIS 101 HB3 -0.03 0.05 0.10 -0.04 3.20 3.28 1dozA1 HIS 101 HD2 -0.02 0.00 -0.12 -0.04 6.97 6.79 1dozA1 HIS 101 HE1 -0.01 -0.09 -0.05 -0.04 7.75 7.56 1dozA1 LYS 102 H 0.09 0.45 -0.20 -0.55 8.42 8.20 1dozA1 LYS 102 HA 0.08 0.03 0.38 -0.75 4.32 4.06 1dozA1 LYS 102 HB2 0.07 0.00 0.13 -0.04 1.87 2.04 1dozA1 LYS 102 HB3 0.06 0.04 0.18 -0.04 1.79 2.03 1dozA1 LYS 102 HG2 0.04 -0.02 -0.15 -0.04 1.46 1.29 1dozA1 LYS 102 HG3 0.04 0.00 0.06 -0.04 1.46 1.52 1dozA1 LYS 102 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1dozA1 LYS 102 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1dozA1 LYS 102 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.97 1dozA1 LYS 102 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 1dozA1 ASP 103 H 0.03 0.54 -0.22 -0.55 8.40 8.21 1dozA1 ASP 103 HA 0.04 0.01 0.45 -0.75 4.63 4.38 1dozA1 ASP 103 HB2 0.11 0.06 0.08 -0.04 2.71 2.91 1dozA1 ASP 103 HB3 0.10 -0.07 0.10 -0.04 2.70 2.79 1dozA1 GLY 104 H -0.08 0.42 -0.64 -0.55 8.43 7.59 1dozA1 GLY 104 HA2 -0.11 0.05 0.25 -0.51 4.01 3.69 1dozA1 GLY 104 HA3 -0.04 0.07 0.68 -0.51 4.01 4.20 1dozA1 ILE 105 H -0.07 0.48 -0.04 -0.55 8.25 8.07 1dozA1 ILE 105 HA -0.03 0.01 0.42 -0.75 4.18 3.82 1dozA1 ILE 105 HB -0.12 -0.02 -0.13 -0.04 1.89 1.59 1dozA1 ILE 105 HG12 0.01 0.09 -0.06 -0.04 1.49 1.49 1dozA1 ILE 105 HG13 -0.15 -0.12 -0.02 -0.04 1.21 0.89 1dozA1 ILE 105 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.63 1dozA1 ILE 105 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.75 1dozA1 THR 106 H -0.04 0.04 0.26 -0.55 8.28 7.99 1dozA1 THR 106 HA -0.05 0.39 1.07 -0.75 4.39 5.04 1dozA1 THR 106 HB -0.03 -0.04 0.14 -0.04 4.32 4.36 1dozA1 THR 106 HG23 -0.06 0.08 -0.08 -0.04 1.22 1.11 1dozA1 GLU 107 H -0.02 0.08 0.22 -0.55 8.60 8.33 1dozA1 GLU 107 HA -0.00 0.20 0.96 -0.75 4.29 4.69 1dozA1 GLU 107 HB2 -0.01 0.02 -0.11 -0.04 2.09 1.95 1dozA1 GLU 107 HB3 -0.02 0.07 0.18 -0.04 1.99 2.17 1dozA1 GLU 107 HG2 0.00 -0.01 -0.17 -0.04 2.34 2.12 1dozA1 GLU 107 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1dozA1 ALA 108 H 0.02 0.54 0.37 -0.55 8.40 8.78 1dozA1 ALA 108 HA 0.06 0.20 0.95 -0.75 4.34 4.80 1dozA1 ALA 108 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.26 1dozA1 VAL 109 H 0.11 0.64 0.34 -0.55 8.24 8.79 1dozA1 VAL 109 HA 0.06 0.27 0.96 -0.75 4.13 4.67 1dozA1 VAL 109 HB 0.11 0.02 0.00 -0.04 2.12 2.21 1dozA1 VAL 109 HG13 0.15 0.00 0.01 -0.04 0.97 1.10 1dozA1 VAL 109 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1dozA1 SER 110 H 0.06 0.56 0.42 -0.55 8.46 8.96 1dozA1 SER 110 HA 0.05 0.29 1.20 -0.75 4.49 5.28 1dozA1 SER 110 HB2 0.08 0.04 0.06 -0.04 3.95 4.09 1dozA1 SER 110 HB3 0.06 -0.03 -0.13 -0.04 3.93 3.79 1dozA1 ILE 111 H 0.06 0.68 0.37 -0.55 8.25 8.81 1dozA1 ILE 111 HA 0.12 0.09 0.63 -0.75 4.18 4.25 1dozA1 ILE 111 HB -0.07 0.08 -0.14 -0.04 1.89 1.73 1dozA1 ILE 111 HG12 -0.07 0.06 -0.24 -0.04 1.49 1.20 1dozA1 ILE 111 HG13 0.02 -0.04 0.02 -0.04 1.21 1.17 1dozA1 ILE 111 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.66 1dozA1 ILE 111 HD13 -0.70 -0.01 -0.09 -0.04 0.88 0.04 1dozA1 VAL 112 H 0.29 0.23 0.10 -0.55 8.24 8.31 1dozA1 VAL 112 HA 0.25 0.16 0.94 -0.75 4.13 4.72 1dozA1 VAL 112 HB 0.26 0.09 0.05 -0.04 2.12 2.48 1dozA1 VAL 112 HG13 0.30 -0.03 -0.22 -0.04 0.97 0.98 1dozA1 VAL 112 HG23 0.24 -0.00 -0.07 -0.04 0.95 1.08 1dozA1 LEU 113 H 0.29 0.68 0.26 -0.55 8.37 9.05 1dozA1 LEU 113 HA 0.46 0.14 0.45 -0.75 4.35 4.65 1dozA1 LEU 113 HB2 0.27 -0.04 0.26 -0.04 1.64 2.09 1dozA1 LEU 113 HB3 0.31 -0.07 0.20 -0.04 1.64 2.04 1dozA1 LEU 113 HG 0.16 0.07 -0.07 -0.04 1.64 1.75 1dozA1 LEU 113 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.97 1dozA1 LEU 113 HD23 0.15 0.02 -0.12 -0.04 0.89 0.90 1dozA1 ALA 114 H 0.45 0.68 -0.41 -0.55 8.40 8.58 1dozA1 ALA 114 HA 0.11 0.22 0.52 -0.75 4.34 4.43 1dozA1 ALA 114 HB3 0.12 -0.02 0.03 -0.04 1.41 1.51 1dozA1 PRO 115 HA -2.37 0.06 0.47 -0.51 4.44 2.08 1dozA1 PRO 115 HB2 -0.94 -0.09 -0.04 -0.04 2.28 1.18 1dozA1 PRO 115 HB3 -2.55 0.09 -0.02 -0.04 2.02 -0.51 1dozA1 PRO 115 HG2 -0.82 -0.08 0.02 -0.04 2.03 1.10 1dozA1 PRO 115 HG3 -0.22 0.30 0.04 -0.04 2.03 2.11 1dozA1 PRO 115 HD2 -0.15 0.24 0.20 -0.04 3.68 3.93 1dozA1 PRO 115 HD3 -0.30 0.14 -0.00 -0.04 3.65 3.44 1dozA1 HIS 116 H -0.20 0.15 -0.15 -0.55 8.41 7.66 1dozA1 HIS 116 HA 0.01 0.10 1.03 -0.75 4.63 5.02 1dozA1 HIS 116 HB2 0.22 -0.02 -0.00 -0.04 3.26 3.42 1dozA1 HIS 116 HB3 0.01 0.06 0.05 -0.04 3.20 3.27 1dozA1 HIS 116 HD2 -0.61 0.00 -0.25 -0.04 6.97 6.07 1dozA1 HIS 116 HE1 -0.13 0.02 -0.26 -0.04 7.75 7.34 1dozA1 PHE 117 H 0.33 0.09 0.18 -0.55 8.34 8.39 1dozA1 PHE 117 HA 0.06 0.14 0.70 -0.75 4.62 4.77 1dozA1 PHE 117 HB2 0.09 0.21 -0.02 -0.04 3.15 3.39 1dozA1 PHE 117 HB3 0.11 -0.06 0.07 -0.04 3.06 3.14 1dozA1 PHE 117 HD2 0.07 0.03 -0.16 -0.04 7.28 7.18 1dozA1 PHE 117 HE2 0.03 0.02 -0.10 -0.04 7.38 7.28 1dozA1 PHE 117 HZ 0.00 0.05 -0.07 -0.04 7.32 7.25 1dozA1 SER 118 H -0.81 0.24 0.31 -0.55 8.46 7.65 1dozA1 SER 118 HA -0.11 0.12 0.51 -0.75 4.49 4.25 1dozA1 SER 118 HB2 -0.39 -0.03 0.18 -0.04 3.95 3.66 1dozA1 SER 118 HB3 -0.69 0.21 -0.06 -0.04 3.93 3.35 1dozA1 THR 119 H -0.10 0.20 0.17 -0.55 8.28 7.99 1dozA1 THR 119 HA -0.25 0.13 0.51 -0.75 4.39 4.02 1dozA1 THR 119 HB -0.18 0.11 0.05 -0.04 4.32 4.26 1dozA1 THR 119 HG23 0.12 0.02 0.03 -0.04 1.22 1.36 1dozA1 PHE 120 H -0.05 -0.04 -0.09 -0.55 8.34 7.61 1dozA1 PHE 120 HA -0.15 0.18 0.36 -0.75 4.62 4.26 1dozA1 PHE 120 HB2 -0.19 -0.01 0.12 -0.04 3.15 3.02 1dozA1 PHE 120 HB3 -0.28 -0.08 0.10 -0.04 3.06 2.76 1dozA1 PHE 120 HD2 -0.13 -0.04 -0.18 -0.04 7.28 6.89 1dozA1 PHE 120 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 1dozA1 PHE 120 HZ 0.11 0.07 0.03 -0.04 7.32 7.48 1dozA1 SER 121 H -0.18 -0.06 -0.21 -0.55 8.46 7.47 1dozA1 SER 121 HA -0.26 0.31 0.96 -0.75 4.49 4.75 1dozA1 SER 121 HB2 -0.50 0.05 0.00 -0.04 3.95 3.46 1dozA1 SER 121 HB3 0.08 0.06 -0.04 -0.04 3.93 3.98 1dozA1 VAL 122 H -0.42 0.11 0.15 -0.55 8.24 7.52 1dozA1 VAL 122 HA -0.40 0.04 0.31 -0.75 4.13 3.32 1dozA1 VAL 122 HB -0.45 -0.22 0.31 -0.04 2.12 1.72 1dozA1 VAL 122 HG13 0.11 0.09 -0.07 -0.04 0.97 1.06 1dozA1 VAL 122 HG23 -0.07 0.03 0.09 -0.04 0.95 0.95 1dozA1 GLN 123 H -0.55 0.49 -0.02 -0.55 8.47 7.84 1dozA1 GLN 123 HA 0.03 0.06 0.35 -0.75 4.36 4.04 1dozA1 GLN 123 HB2 -0.40 -0.03 0.09 -0.04 2.15 1.76 1dozA1 GLN 123 HB3 -0.18 0.15 0.11 -0.04 2.02 2.06 1dozA1 GLN 123 HG2 0.03 0.01 -0.03 -0.04 2.40 2.36 1dozA1 GLN 123 HG3 0.23 0.00 0.05 -0.04 2.39 2.63 1dozA1 GLN 123 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1dozA1 GLN 123 HE22 -0.09 0.05 0.06 -0.04 7.69 7.67 1dozA1 SER 124 H -0.19 0.17 -0.46 -0.55 8.46 7.43 1dozA1 SER 124 HA -0.04 0.04 0.43 -0.75 4.49 4.17 1dozA1 SER 124 HB2 -0.15 0.09 0.08 -0.04 3.95 3.93 1dozA1 SER 124 HB3 -0.07 0.12 0.10 -0.04 3.93 4.04 1dozA1 TYR 125 H 0.04 0.68 -0.04 -0.55 8.29 8.42 1dozA1 TYR 125 HA -0.01 -0.00 0.42 -0.75 4.56 4.22 1dozA1 TYR 125 HB2 0.03 0.13 0.07 -0.04 3.06 3.25 1dozA1 TYR 125 HB3 0.04 -0.05 -0.10 -0.04 2.98 2.84 1dozA1 TYR 125 HD2 0.03 -0.02 -0.11 -0.04 7.15 7.01 1dozA1 TYR 125 HE2 0.07 -0.02 -0.12 -0.04 6.85 6.74 1dozA1 ASN 126 H 0.11 0.64 -0.17 -0.55 8.53 8.56 1dozA1 ASN 126 HA 0.11 -0.00 0.34 -0.75 4.76 4.45 1dozA1 ASN 126 HB2 0.09 0.09 0.10 -0.04 2.88 3.13 1dozA1 ASN 126 HB3 0.09 -0.02 -0.06 -0.04 2.79 2.76 1dozA1 ASN 126 HD21 0.17 0.23 -0.10 -0.04 7.03 7.30 1dozA1 ASN 126 HD22 0.18 -0.05 -0.13 -0.04 7.74 7.69 1dozA1 LYS 127 H 0.05 0.62 -0.08 -0.55 8.42 8.45 1dozA1 LYS 127 HA 0.03 0.03 0.47 -0.75 4.32 4.09 1dozA1 LYS 127 HB2 0.01 0.06 0.14 -0.04 1.87 2.05 1dozA1 LYS 127 HB3 0.00 0.08 0.17 -0.04 1.79 2.00 1dozA1 LYS 127 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1dozA1 LYS 127 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1dozA1 LYS 127 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1dozA1 LYS 127 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1dozA1 LYS 127 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1dozA1 LYS 127 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1dozA1 ARG 128 H 0.04 0.61 -0.21 -0.55 8.46 8.35 1dozA1 ARG 128 HA 0.00 0.03 0.40 -0.75 4.34 4.01 1dozA1 ARG 128 HB2 0.03 0.13 0.15 -0.04 1.90 2.16 1dozA1 ARG 128 HB3 -0.00 -0.12 -0.04 -0.04 1.80 1.60 1dozA1 ARG 128 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.60 1dozA1 ARG 128 HG3 0.00 0.12 0.08 -0.04 1.67 1.84 1dozA1 ARG 128 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1dozA1 ARG 128 HD3 0.03 0.01 -0.09 -0.04 3.22 3.12 1dozA1 ALA 129 H 0.05 0.52 -0.21 -0.55 8.40 8.21 1dozA1 ALA 129 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 1dozA1 ALA 129 HB3 0.04 0.02 0.01 -0.04 1.41 1.45 1dozA1 LYS 130 H 0.03 0.55 -0.21 -0.55 8.42 8.24 1dozA1 LYS 130 HA 0.02 0.02 0.38 -0.75 4.32 3.99 1dozA1 LYS 130 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 1dozA1 LYS 130 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 1dozA1 LYS 130 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 1dozA1 LYS 130 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.43 1dozA1 LYS 130 HD2 0.04 -0.00 -0.09 -0.04 1.69 1.60 1dozA1 LYS 130 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 1dozA1 LYS 130 HE2 0.04 0.16 0.09 -0.04 2.99 3.23 1dozA1 LYS 130 HE3 0.05 -0.07 -0.06 -0.04 2.99 2.86 1dozA1 GLU 131 H 0.01 0.56 -0.17 -0.55 8.60 8.46 1dozA1 GLU 131 HA -0.01 0.04 0.46 -0.75 4.29 4.03 1dozA1 GLU 131 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 1dozA1 GLU 131 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 1dozA1 GLU 131 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 1dozA1 GLU 131 HG3 -0.00 0.64 0.14 -0.04 2.34 3.08 1dozA1 GLU 132 H -0.01 0.49 -0.22 -0.55 8.60 8.32 1dozA1 GLU 132 HA -0.03 0.04 0.51 -0.75 4.29 4.05 1dozA1 GLU 132 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1dozA1 GLU 132 HB3 -0.01 0.12 0.10 -0.04 1.99 2.16 1dozA1 GLU 132 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 1dozA1 GLU 132 HG3 -0.03 0.04 -0.18 -0.04 2.34 2.12 1dozA1 ALA 133 H -0.00 0.46 -0.19 -0.55 8.40 8.12 1dozA1 ALA 133 HA -0.00 0.06 0.34 -0.75 4.34 3.97 1dozA1 ALA 133 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 1dozA1 GLU 134 H -0.01 0.41 -0.27 -0.55 8.60 8.18 1dozA1 GLU 134 HA -0.00 0.02 0.44 -0.75 4.29 4.00 1dozA1 GLU 134 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 1dozA1 GLU 134 HB3 -0.01 0.06 0.14 -0.04 1.99 2.14 1dozA1 GLU 134 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 1dozA1 GLU 134 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 1dozA1 LYS 135 H -0.03 0.43 -0.22 -0.55 8.42 8.04 1dozA1 LYS 135 HA -0.03 -0.02 0.46 -0.75 4.32 3.98 1dozA1 LYS 135 HB2 -0.03 0.06 0.18 -0.04 1.87 2.04 1dozA1 LYS 135 HB3 -0.05 0.11 0.18 -0.04 1.79 1.99 1dozA1 LYS 135 HG2 -0.05 0.01 -0.09 -0.04 1.46 1.29 1dozA1 LYS 135 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 1dozA1 LYS 135 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 1dozA1 LYS 135 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1dozA1 LYS 135 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 1dozA1 LYS 135 HE3 -0.03 0.14 -0.02 -0.04 2.99 3.04 1dozA1 LEU 136 H -0.08 0.44 -0.18 -0.55 8.37 7.99 1dozA1 LEU 136 HA -0.18 -0.01 0.49 -0.75 4.35 3.89 1dozA1 LEU 136 HB2 -0.21 0.07 0.08 -0.04 1.64 1.54 1dozA1 LEU 136 HB3 -0.91 0.00 0.02 -0.04 1.64 0.70 1dozA1 LEU 136 HG -0.13 0.05 0.03 -0.04 1.64 1.54 1dozA1 LEU 136 HD13 -0.12 -0.04 -0.12 -0.04 0.93 0.61 1dozA1 LEU 136 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.58 1dozA1 GLY 137 H -0.03 0.45 -0.16 -0.55 8.43 8.14 1dozA1 GLY 137 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 1dozA1 GLY 137 HA3 0.02 0.05 0.44 -0.51 4.01 4.01 1dozA1 GLY 138 H 0.04 0.05 0.13 -0.55 8.43 8.11 1dozA1 GLY 138 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 1dozA1 GLY 138 HA3 0.07 0.08 0.33 -0.51 4.01 3.97 1dozA1 LEU 139 H 0.05 0.14 -0.36 -0.55 8.37 7.66 1dozA1 LEU 139 HA 0.01 0.26 0.75 -0.75 4.35 4.61 1dozA1 LEU 139 HB2 0.08 0.23 -0.17 -0.04 1.64 1.73 1dozA1 LEU 139 HB3 0.13 0.01 -0.12 -0.04 1.64 1.62 1dozA1 LEU 139 HG 0.02 -0.12 -0.45 -0.04 1.64 1.05 1dozA1 LEU 139 HD13 -0.02 0.04 -0.44 -0.04 0.93 0.47 1dozA1 LEU 139 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.69 1dozA1 THR 140 H 0.01 0.57 0.19 -0.55 8.28 8.49 1dozA1 THR 140 HA 0.02 0.18 0.91 -0.75 4.39 4.74 1dozA1 THR 140 HB 0.02 -0.03 0.06 -0.04 4.32 4.32 1dozA1 THR 140 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1dozA1 ILE 141 H 0.02 0.22 0.12 -0.55 8.25 8.06 1dozA1 ILE 141 HA 0.03 0.35 0.97 -0.75 4.18 4.77 1dozA1 ILE 141 HB 0.03 -0.04 -0.09 -0.04 1.89 1.75 1dozA1 ILE 141 HG12 0.01 0.03 -0.32 -0.04 1.49 1.18 1dozA1 ILE 141 HG13 0.02 -0.05 -0.67 -0.04 1.21 0.47 1dozA1 ILE 141 HG23 0.05 -0.03 -0.46 -0.04 0.93 0.44 1dozA1 ILE 141 HD13 0.02 -0.01 -0.30 -0.04 0.88 0.55 1dozA1 THR 142 H 0.04 0.62 0.36 -0.55 8.28 8.75 1dozA1 THR 142 HA 0.04 0.13 0.87 -0.75 4.39 4.68 1dozA1 THR 142 HB 0.05 -0.02 0.15 -0.04 4.32 4.46 1dozA1 THR 142 HG23 0.04 0.03 -0.00 -0.04 1.22 1.24 1dozA1 SER 143 H 0.06 0.21 0.11 -0.55 8.46 8.29 1dozA1 SER 143 HA 0.07 0.11 1.13 -0.75 4.49 5.05 1dozA1 SER 143 HB2 0.09 -0.02 -0.02 -0.04 3.95 3.96 1dozA1 SER 143 HB3 0.11 0.05 -0.10 -0.04 3.93 3.94 1dozA1 VAL 144 H 0.09 0.67 0.28 -0.55 8.24 8.73 1dozA1 VAL 144 HA 0.11 0.07 0.53 -0.75 4.13 4.08 1dozA1 VAL 144 HB 0.14 -0.08 0.25 -0.04 2.12 2.39 1dozA1 VAL 144 HG13 0.26 -0.02 -0.15 -0.04 0.97 1.02 1dozA1 VAL 144 HG23 0.03 0.04 0.03 -0.04 0.95 1.00 1dozA1 GLU 145 H 0.15 0.13 0.23 -0.55 8.60 8.56 1dozA1 GLU 145 HA 0.28 0.15 0.80 -0.75 4.29 4.77 1dozA1 GLU 145 HB2 0.07 0.02 0.13 -0.04 2.09 2.27 1dozA1 GLU 145 HB3 0.14 -0.09 0.03 -0.04 1.99 2.03 1dozA1 GLU 145 HG2 0.20 -0.04 -0.06 -0.04 2.34 2.39 1dozA1 GLU 145 HG3 0.12 0.18 -0.13 -0.04 2.34 2.47 1dozA1 SER 146 H 0.21 0.28 0.21 -0.55 8.46 8.61 1dozA1 SER 146 HA 0.11 0.20 0.44 -0.75 4.49 4.48 1dozA1 SER 146 HB2 0.30 0.01 0.29 -0.04 3.95 4.51 1dozA1 SER 146 HB3 0.29 -0.01 -0.09 -0.04 3.93 4.08 1dozA1 TRP 147 H -0.35 0.56 0.36 -0.55 7.97 7.99 1dozA1 TRP 147 HA -0.03 0.14 0.59 -0.75 4.62 4.57 1dozA1 TRP 147 HB2 -0.07 -0.02 0.18 -0.04 3.23 3.28 1dozA1 TRP 147 HB3 -0.02 0.13 -0.02 -0.04 3.23 3.27 1dozA1 TRP 147 HD1 0.02 -0.04 -0.31 -0.04 7.22 6.84 1dozA1 TRP 147 HE1 0.02 0.41 -0.04 -0.04 10.20 10.54 1dozA1 TRP 147 HE3 -0.41 -0.05 -0.09 -0.04 7.59 7.00 1dozA1 TRP 147 HZ2 0.04 -0.08 -0.19 -0.04 7.44 7.16 1dozA1 TRP 147 HZ3 -1.61 0.02 -0.07 -0.04 7.13 5.43 1dozA1 TRP 147 HH2 0.07 0.02 -0.12 -0.04 7.19 7.12 1dozA1 TYR 148 H 0.06 0.25 0.23 -0.55 8.29 8.28 1dozA1 TYR 148 HA -0.03 0.09 0.33 -0.75 4.56 4.20 1dozA1 TYR 148 HB2 -0.05 0.04 -0.00 -0.04 3.06 3.02 1dozA1 TYR 148 HB3 -0.55 -0.02 -0.14 -0.04 2.98 2.23 1dozA1 TYR 148 HD2 0.05 0.02 -0.05 -0.04 7.15 7.13 1dozA1 TYR 148 HE2 0.08 0.02 -0.05 -0.04 6.85 6.85 1dozA1 ASP 149 H -0.66 0.01 -0.41 -0.55 8.40 6.79 1dozA1 ASP 149 HA -0.12 0.25 0.77 -0.75 4.63 4.78 1dozA1 ASP 149 HB2 -0.19 0.05 0.10 -0.04 2.71 2.63 1dozA1 ASP 149 HB3 -0.82 -0.02 -0.05 -0.04 2.70 1.77 1dozA1 GLU 150 H 0.19 0.46 -0.30 -0.55 8.60 8.40 1dozA1 GLU 150 HA 0.08 0.14 0.51 -0.75 4.29 4.27 1dozA1 GLU 150 HB2 0.17 0.05 0.13 -0.04 2.09 2.39 1dozA1 GLU 150 HB3 0.34 0.10 0.18 -0.04 1.99 2.57 1dozA1 GLU 150 HG2 0.07 0.19 0.03 -0.04 2.34 2.59 1dozA1 GLU 150 HG3 0.19 -0.38 -0.14 -0.04 2.34 1.97 1dozA1 PRO 151 HA 0.08 0.08 0.34 -0.51 4.44 4.43 1dozA1 PRO 151 HB2 0.05 0.00 0.08 -0.04 2.28 2.37 1dozA1 PRO 151 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1dozA1 PRO 151 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 1dozA1 PRO 151 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 1dozA1 PRO 151 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 1dozA1 PRO 151 HD3 0.04 0.28 0.35 -0.04 3.65 4.28 1dozA1 LYS 152 H 0.11 0.16 -0.19 -0.55 8.42 7.95 1dozA1 LYS 152 HA 0.10 0.10 0.39 -0.75 4.32 4.16 1dozA1 LYS 152 HB2 0.10 -0.02 0.04 -0.04 1.87 1.95 1dozA1 LYS 152 HB3 0.10 0.05 -0.01 -0.04 1.79 1.89 1dozA1 LYS 152 HG2 0.06 0.03 -0.01 -0.04 1.46 1.50 1dozA1 LYS 152 HG3 0.06 -0.04 0.02 -0.04 1.46 1.45 1dozA1 LYS 152 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1dozA1 LYS 152 HD3 0.03 -0.00 -0.18 -0.04 1.68 1.48 1dozA1 LYS 152 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1dozA1 LYS 152 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1dozA1 PHE 153 H 0.34 0.29 -0.35 -0.55 8.34 8.07 1dozA1 PHE 153 HA 0.27 0.06 0.51 -0.75 4.62 4.72 1dozA1 PHE 153 HB2 0.38 -0.06 0.04 -0.04 3.15 3.47 1dozA1 PHE 153 HB3 0.31 0.18 0.11 -0.04 3.06 3.63 1dozA1 PHE 153 HD2 0.38 0.07 0.03 -0.04 7.28 7.72 1dozA1 PHE 153 HE2 0.22 -0.03 0.01 -0.04 7.38 7.53 1dozA1 PHE 153 HZ 0.38 0.18 0.04 -0.04 7.32 7.87 1dozA1 VAL 154 H 0.21 0.45 -0.09 -0.55 8.24 8.26 1dozA1 VAL 154 HA -0.04 0.03 0.40 -0.75 4.13 3.76 1dozA1 VAL 154 HB 0.07 0.09 0.10 -0.04 2.12 2.34 1dozA1 VAL 154 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.73 1dozA1 VAL 154 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 1dozA1 THR 155 H 0.09 0.67 -0.14 -0.55 8.28 8.35 1dozA1 THR 155 HA 0.02 0.02 0.31 -0.75 4.39 3.98 1dozA1 THR 155 HB 0.07 0.05 0.08 -0.04 4.32 4.49 1dozA1 THR 155 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1dozA1 TYR 156 H 0.16 0.38 -0.42 -0.55 8.29 7.86 1dozA1 TYR 156 HA -0.07 -0.02 0.39 -0.75 4.56 4.10 1dozA1 TYR 156 HB2 0.01 -0.00 0.08 -0.04 3.06 3.11 1dozA1 TYR 156 HB3 -0.15 0.21 0.18 -0.04 2.98 3.18 1dozA1 TYR 156 HD2 -0.81 -0.02 -0.09 -0.04 7.15 6.19 1dozA1 TYR 156 HE2 -1.07 0.01 -0.09 -0.04 6.85 5.66 1dozA1 TRP 157 H 0.09 0.45 -0.10 -0.55 7.97 7.85 1dozA1 TRP 157 HA -0.26 0.03 0.44 -0.75 4.62 4.08 1dozA1 TRP 157 HB2 -0.21 0.12 0.15 -0.04 3.23 3.25 1dozA1 TRP 157 HB3 -0.13 -0.04 -0.03 -0.04 3.23 2.99 1dozA1 TRP 157 HD1 -0.84 0.06 0.01 -0.04 7.22 6.41 1dozA1 TRP 157 HE1 0.23 0.06 0.02 -0.04 10.20 10.48 1dozA1 TRP 157 HE3 -0.07 -0.07 0.00 -0.04 7.59 7.41 1dozA1 TRP 157 HZ2 0.16 0.05 -0.08 -0.04 7.44 7.53 1dozA1 TRP 157 HZ3 0.03 -0.00 -0.18 -0.04 7.13 6.94 1dozA1 TRP 157 HH2 0.12 0.04 -0.24 -0.04 7.19 7.08 1dozA1 VAL 158 H 0.05 0.65 -0.07 -0.55 8.24 8.33 1dozA1 VAL 158 HA -0.01 0.06 0.47 -0.75 4.13 3.90 1dozA1 VAL 158 HB -0.01 0.02 0.10 -0.04 2.12 2.18 1dozA1 VAL 158 HG13 -0.04 -0.00 -0.41 -0.04 0.97 0.47 1dozA1 VAL 158 HG23 -0.02 0.06 -0.00 -0.04 0.95 0.94 1dozA1 ASP 159 H -0.08 0.67 -0.14 -0.55 8.40 8.30 1dozA1 ASP 159 HA -0.06 0.06 0.52 -0.75 4.63 4.40 1dozA1 ASP 159 HB2 -0.14 0.13 0.13 -0.04 2.71 2.78 1dozA1 ASP 159 HB3 -0.09 -0.07 0.02 -0.04 2.70 2.52 1dozA1 ARG 160 H -0.23 0.45 -0.16 -0.55 8.46 7.96 1dozA1 ARG 160 HA -0.13 0.01 0.48 -0.75 4.34 3.95 1dozA1 ARG 160 HB2 -0.03 0.07 0.09 -0.04 1.90 1.99 1dozA1 ARG 160 HB3 -0.08 -0.13 0.03 -0.04 1.80 1.59 1dozA1 ARG 160 HG2 -1.06 0.37 0.09 -0.04 1.67 1.03 1dozA1 ARG 160 HG3 -1.14 0.06 -0.06 -0.04 1.67 0.49 1dozA1 ARG 160 HD2 -0.46 -0.03 -0.04 -0.04 3.22 2.66 1dozA1 ARG 160 HD3 -0.22 -0.10 0.02 -0.04 3.22 2.88 1dozA1 VAL 161 H 0.04 0.62 -0.20 -0.55 8.24 8.16 1dozA1 VAL 161 HA 0.11 -0.04 0.37 -0.75 4.13 3.82 1dozA1 VAL 161 HB -0.01 0.17 0.17 -0.04 2.12 2.40 1dozA1 VAL 161 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 1dozA1 VAL 161 HG23 0.08 -0.00 -0.04 -0.04 0.95 0.94 1dozA1 LYS 162 H -0.03 0.62 -0.10 -0.55 8.42 8.36 1dozA1 LYS 162 HA -0.04 0.06 0.37 -0.75 4.32 3.96 1dozA1 LYS 162 HB2 -0.04 0.03 0.18 -0.04 1.87 2.00 1dozA1 LYS 162 HB3 -0.03 -0.06 -0.00 -0.04 1.79 1.66 1dozA1 LYS 162 HG2 -0.08 0.08 0.10 -0.04 1.46 1.53 1dozA1 LYS 162 HG3 -0.07 0.19 0.12 -0.04 1.46 1.66 1dozA1 LYS 162 HD2 -0.04 -0.08 -0.04 -0.04 1.69 1.49 1dozA1 LYS 162 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.55 1dozA1 LYS 162 HE2 -0.06 0.07 0.04 -0.04 2.99 3.00 1dozA1 LYS 162 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 1dozA1 GLU 163 H -0.02 0.47 -0.30 -0.55 8.60 8.20 1dozA1 GLU 163 HA -0.01 0.02 0.42 -0.75 4.29 3.96 1dozA1 GLU 163 HB2 -0.02 0.07 0.12 -0.04 2.09 2.22 1dozA1 GLU 163 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 1dozA1 GLU 163 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.23 1dozA1 GLU 163 HG3 -0.04 0.38 0.17 -0.04 2.34 2.81 1dozA1 THR 164 H 0.02 0.51 -0.16 -0.55 8.28 8.10 1dozA1 THR 164 HA -0.09 -0.01 0.40 -0.75 4.39 3.94 1dozA1 THR 164 HB 0.04 0.14 0.15 -0.04 4.32 4.61 1dozA1 THR 164 HG23 -0.31 -0.03 -0.20 -0.04 1.22 0.64 1dozA1 TYR 165 H 0.22 0.63 -0.07 -0.55 8.29 8.52 1dozA1 TYR 165 HA -0.19 -0.01 0.40 -0.75 4.56 3.99 1dozA1 TYR 165 HB2 -0.09 0.12 0.09 -0.04 3.06 3.14 1dozA1 TYR 165 HB3 -0.09 0.00 -0.02 -0.04 2.98 2.83 1dozA1 TYR 165 HD2 -0.10 0.14 0.02 -0.04 7.15 7.17 1dozA1 TYR 165 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.61 1dozA1 ALA 166 H 0.03 0.49 -0.26 -0.55 8.40 8.11 1dozA1 ALA 166 HA 0.00 0.00 0.40 -0.75 4.34 4.00 1dozA1 ALA 166 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 1dozA1 SER 167 H -0.07 0.34 -0.49 -0.55 8.46 7.70 1dozA1 SER 167 HA -0.02 0.00 0.45 -0.75 4.49 4.17 1dozA1 SER 167 HB2 -0.00 -0.14 0.09 -0.04 3.95 3.86 1dozA1 SER 167 HB3 -0.04 0.06 0.10 -0.04 3.93 4.02 1dozA1 MET 168 H -0.15 0.36 -0.38 -0.55 8.47 7.75 1dozA1 MET 168 HA -0.07 0.06 0.47 -0.75 4.52 4.23 1dozA1 MET 168 HB2 -0.15 0.06 0.01 -0.04 2.15 2.03 1dozA1 MET 168 HB3 -0.12 -0.12 0.04 -0.04 2.03 1.79 1dozA1 MET 168 HG2 -0.77 -0.07 -0.10 -0.04 2.63 1.65 1dozA1 MET 168 HG3 -0.52 0.24 0.05 -0.04 2.56 2.29 1dozA1 MET 168 HE3 -1.13 -0.02 -0.26 -0.04 2.10 0.65 1dozA1 PRO 169 HA 0.01 0.11 0.47 -0.51 4.44 4.51 1dozA1 PRO 169 HB2 0.02 -0.18 0.04 -0.04 2.28 2.11 1dozA1 PRO 169 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 1dozA1 PRO 169 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 1dozA1 PRO 169 HG3 0.04 0.10 0.11 -0.04 2.03 2.23 1dozA1 PRO 169 HD2 0.04 0.02 0.19 -0.04 3.68 3.89 1dozA1 PRO 169 HD3 0.06 0.23 0.22 -0.04 3.65 4.12 1dozA1 GLU 170 H 0.00 0.14 0.17 -0.55 8.60 8.37 1dozA1 GLU 170 HA 0.00 0.18 0.35 -0.75 4.29 4.06 1dozA1 GLU 170 HB2 0.01 -0.07 0.14 -0.04 2.09 2.13 1dozA1 GLU 170 HB3 0.01 0.04 -0.04 -0.04 1.99 1.95 1dozA1 GLU 170 HG2 0.00 0.07 0.06 -0.04 2.34 2.43 1dozA1 GLU 170 HG3 0.00 0.01 0.10 -0.04 2.34 2.41 1dozA1 ASP 171 H 0.01 0.05 -0.20 -0.55 8.40 7.71 1dozA1 ASP 171 HA 0.01 0.11 0.34 -0.75 4.63 4.33 1dozA1 ASP 171 HB2 0.02 0.07 0.03 -0.04 2.71 2.79 1dozA1 ASP 171 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 1dozA1 GLU 172 H 0.01 0.13 -0.36 -0.55 8.60 7.83 1dozA1 GLU 172 HA 0.01 0.11 0.44 -0.75 4.29 4.10 1dozA1 GLU 172 HB2 0.00 0.06 0.08 -0.04 2.09 2.19 1dozA1 GLU 172 HB3 -0.03 0.01 -0.15 -0.04 1.99 1.77 1dozA1 GLU 172 HG2 0.07 0.06 -0.16 -0.04 2.34 2.26 1dozA1 GLU 172 HG3 0.05 -0.06 -0.05 -0.04 2.34 2.24 1dozA1 ARG 173 H -0.03 0.59 -0.13 -0.55 8.46 8.34 1dozA1 ARG 173 HA -0.06 -0.02 0.28 -0.75 4.34 3.79 1dozA1 ARG 173 HB2 -0.02 0.14 -0.02 -0.04 1.90 1.97 1dozA1 ARG 173 HB3 0.02 0.02 -0.01 -0.04 1.80 1.79 1dozA1 ARG 173 HG2 0.14 -0.08 0.04 -0.04 1.67 1.73 1dozA1 ARG 173 HG3 0.03 0.26 0.04 -0.04 1.67 1.96 1dozA1 ARG 173 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 1dozA1 ARG 173 HD3 0.04 -0.02 -0.09 -0.04 3.22 3.11 1dozA1 GLU 174 H 0.01 0.23 -0.74 -0.55 8.60 7.56 1dozA1 GLU 174 HA 0.04 0.12 0.69 -0.75 4.29 4.38 1dozA1 GLU 174 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1dozA1 GLU 174 HB3 0.02 -0.06 0.12 -0.04 1.99 2.02 1dozA1 GLU 174 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.21 1dozA1 GLU 174 HG3 0.01 0.27 -0.00 -0.04 2.34 2.58 1dozA1 ASN 175 H 0.02 0.62 -0.26 -0.55 8.53 8.36 1dozA1 ASN 175 HA 0.09 0.16 0.81 -0.75 4.76 5.08 1dozA1 ASN 175 HB2 0.03 0.01 -0.10 -0.04 2.88 2.78 1dozA1 ASN 175 HB3 0.04 -0.01 0.24 -0.04 2.79 3.01 1dozA1 ASN 175 HD21 -0.12 0.11 -0.17 -0.04 7.03 6.81 1dozA1 ASN 175 HD22 0.11 0.05 0.06 -0.04 7.74 7.92 1dozA1 ALA 176 H 0.04 0.21 -0.07 -0.55 8.40 8.04 1dozA1 ALA 176 HA -0.16 0.14 0.97 -0.75 4.34 4.53 1dozA1 ALA 176 HB3 -0.18 0.01 -0.12 -0.04 1.41 1.09 1dozA1 MET 177 H -0.50 0.56 0.29 -0.55 8.47 8.27 1dozA1 MET 177 HA -0.46 0.24 0.82 -0.75 4.52 4.38 1dozA1 MET 177 HB2 -1.79 0.05 -0.14 -0.04 2.15 0.22 1dozA1 MET 177 HB3 -1.25 0.01 0.07 -0.04 2.03 0.82 1dozA1 MET 177 HG2 -0.27 -0.04 -0.18 -0.04 2.63 2.10 1dozA1 MET 177 HG3 -0.24 -0.09 -0.46 -0.04 2.56 1.73 1dozA1 MET 177 HE3 -0.55 0.02 -0.14 -0.04 2.10 1.38 1dozA1 LEU 178 H -0.12 0.48 0.23 -0.55 8.37 8.41 1dozA1 LEU 178 HA -0.11 0.15 0.95 -0.75 4.35 4.58 1dozA1 LEU 178 HB2 0.09 0.03 0.03 -0.04 1.64 1.74 1dozA1 LEU 178 HB3 0.01 0.07 0.23 -0.04 1.64 1.90 1dozA1 LEU 178 HG -0.08 -0.08 -0.37 -0.04 1.64 1.07 1dozA1 LEU 178 HD13 -0.05 0.05 -0.10 -0.04 0.93 0.79 1dozA1 LEU 178 HD23 -0.15 -0.00 -0.10 -0.04 0.89 0.60 1dozA1 ILE 179 H -0.26 0.79 0.33 -0.55 8.25 8.56 1dozA1 ILE 179 HA -0.12 0.25 0.98 -0.75 4.18 4.54 1dozA1 ILE 179 HB -0.51 0.00 0.05 -0.04 1.89 1.39 1dozA1 ILE 179 HG12 -0.06 0.03 -0.22 -0.04 1.49 1.20 1dozA1 ILE 179 HG13 -0.10 0.02 -0.39 -0.04 1.21 0.70 1dozA1 ILE 179 HG23 -0.03 -0.03 -0.27 -0.04 0.93 0.55 1dozA1 ILE 179 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 1dozA1 VAL 180 H -0.13 0.66 0.37 -0.55 8.24 8.59 1dozA1 VAL 180 HA -0.23 0.23 0.97 -0.75 4.13 4.35 1dozA1 VAL 180 HB -0.20 -0.02 0.18 -0.04 2.12 2.04 1dozA1 VAL 180 HG13 -0.29 -0.01 -0.01 -0.04 0.97 0.61 1dozA1 VAL 180 HG23 -0.19 0.02 -0.05 -0.04 0.95 0.69 1dozA1 SER 181 H -0.20 0.46 0.40 -0.55 8.46 8.57 1dozA1 SER 181 HA -0.45 0.40 1.00 -0.75 4.49 4.68 1dozA1 SER 181 HB2 -0.06 -0.05 -0.10 -0.04 3.95 3.70 1dozA1 SER 181 HB3 -0.08 -0.02 -0.37 -0.04 3.93 3.42 1dozA1 ALA 182 H -0.24 0.46 0.33 -0.55 8.40 8.41 1dozA1 ALA 182 HA -0.21 -0.02 0.51 -0.75 4.34 3.86 1dozA1 ALA 182 HB3 -0.24 0.04 -0.02 -0.04 1.41 1.15 1dozA1 HIS 183 H -0.08 0.12 0.10 -0.55 8.41 8.00 1dozA1 HIS 183 HA 0.41 0.12 0.48 -0.75 4.63 4.88 1dozA1 HIS 183 HB2 -0.02 -0.07 0.13 -0.04 3.26 3.27 1dozA1 HIS 183 HB3 0.18 -0.01 0.08 -0.04 3.20 3.41 1dozA1 HIS 183 HD2 0.34 -0.10 0.03 -0.04 6.97 7.19 1dozA1 HIS 183 HE1 0.12 0.08 0.07 -0.04 7.75 7.97 1dozA1 SER 184 H 0.33 0.65 0.35 -0.55 8.46 9.24 1dozA1 SER 184 HA 0.25 0.04 0.46 -0.75 4.49 4.49 1dozA1 SER 184 HB2 0.33 -0.07 0.03 -0.04 3.95 4.19 1dozA1 SER 184 HB3 0.33 -0.07 -0.05 -0.04 3.93 4.09 1dozA1 LEU 185 H -0.20 0.16 0.25 -0.55 8.37 8.03 1dozA1 LEU 185 HA -0.42 0.20 0.68 -0.75 4.35 4.05 1dozA1 LEU 185 HB2 -0.31 -0.05 0.05 -0.04 1.64 1.29 1dozA1 LEU 185 HB3 -0.56 0.03 0.14 -0.04 1.64 1.20 1dozA1 LEU 185 HG -0.25 0.15 -0.30 -0.04 1.64 1.21 1dozA1 LEU 185 HD13 -0.72 -0.05 0.01 -0.04 0.93 0.13 1dozA1 LEU 185 HD23 -0.93 0.03 0.08 -0.04 0.89 0.03 1dozA1 PRO 186 HA -0.99 0.20 0.61 -0.51 4.44 3.74 1dozA1 PRO 186 HB2 -0.41 -0.09 0.08 -0.04 2.28 1.81 1dozA1 PRO 186 HB3 -0.57 0.12 0.07 -0.04 2.02 1.60 1dozA1 PRO 186 HG2 -0.58 0.09 0.06 -0.04 2.03 1.56 1dozA1 PRO 186 HG3 -2.05 0.11 0.02 -0.04 2.03 0.06 1dozA1 PRO 186 HD2 -0.89 0.06 0.22 -0.04 3.68 3.02 1dozA1 PRO 186 HD3 -1.84 0.17 0.18 -0.04 3.65 2.13 1dozA1 GLU 187 H -0.25 0.84 0.36 -0.55 8.60 9.00 1dozA1 GLU 187 HA -0.19 0.05 0.44 -0.75 4.29 3.83 1dozA1 GLU 187 HB2 -0.10 0.09 0.03 -0.04 2.09 2.07 1dozA1 GLU 187 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.89 1dozA1 GLU 187 HG2 -0.13 -0.05 -0.10 -0.04 2.34 2.02 1dozA1 GLU 187 HG3 -0.09 -0.03 -0.54 -0.04 2.34 1.64 1dozA1 LYS 188 H -0.20 0.13 -0.34 -0.55 8.42 7.46 1dozA1 LYS 188 HA -0.14 0.10 0.33 -0.75 4.32 3.85 1dozA1 LYS 188 HB2 -0.13 0.04 0.09 -0.04 1.87 1.84 1dozA1 LYS 188 HB3 -0.11 0.04 0.07 -0.04 1.79 1.75 1dozA1 LYS 188 HG2 -0.16 -0.09 -0.07 -0.04 1.46 1.10 1dozA1 LYS 188 HG3 -0.04 0.02 -0.17 -0.04 1.46 1.23 1dozA1 LYS 188 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1dozA1 LYS 188 HD3 -0.09 0.01 -0.00 -0.04 1.68 1.56 1dozA1 LYS 188 HE2 -0.21 -0.05 0.00 -0.04 2.99 2.69 1dozA1 LYS 188 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1dozA1 ILE 189 H -0.13 0.43 -0.54 -0.55 8.25 7.46 1dozA1 ILE 189 HA 0.13 0.07 0.41 -0.75 4.18 4.03 1dozA1 ILE 189 HB 0.08 -0.15 0.13 -0.04 1.89 1.91 1dozA1 ILE 189 HG12 -0.13 0.28 0.05 -0.04 1.49 1.64 1dozA1 ILE 189 HG13 -0.03 0.05 -0.22 -0.04 1.21 0.97 1dozA1 ILE 189 HG23 -0.03 0.02 0.06 -0.04 0.93 0.94 1dozA1 ILE 189 HD13 -0.06 -0.05 -0.01 -0.04 0.88 0.73 1dozA1 LYS 190 H -0.10 0.65 -0.28 -0.55 8.42 8.13 1dozA1 LYS 190 HA -0.02 0.01 0.45 -0.75 4.32 4.00 1dozA1 LYS 190 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 1dozA1 LYS 190 HB3 -0.06 0.06 0.16 -0.04 1.79 1.90 1dozA1 LYS 190 HG2 -0.10 0.12 0.02 -0.04 1.46 1.46 1dozA1 LYS 190 HG3 -0.11 0.04 -0.35 -0.04 1.46 1.00 1dozA1 LYS 190 HD2 -0.06 -0.00 -0.08 -0.04 1.69 1.51 1dozA1 LYS 190 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.53 1dozA1 LYS 190 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1dozA1 LYS 190 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.90 1dozA1 GLU 191 H -0.27 0.42 -0.30 -0.55 8.60 7.91 1dozA1 GLU 191 HA -0.19 0.07 0.44 -0.75 4.29 3.85 1dozA1 GLU 191 HB2 -0.82 0.11 0.11 -0.04 2.09 1.45 1dozA1 GLU 191 HB3 -0.48 -0.00 0.06 -0.04 1.99 1.53 1dozA1 GLU 191 HG2 -0.24 -0.00 0.13 -0.04 2.34 2.18 1dozA1 GLU 191 HG3 -0.23 -0.01 0.06 -0.04 2.34 2.12 1dozA1 PHE 192 H -0.23 0.30 -0.37 -0.55 8.34 7.49 1dozA1 PHE 192 HA 0.01 0.21 0.72 -0.75 4.62 4.81 1dozA1 PHE 192 HB2 0.02 -0.03 0.07 -0.04 3.15 3.18 1dozA1 PHE 192 HB3 0.03 0.00 0.13 -0.04 3.06 3.18 1dozA1 PHE 192 HD2 -0.00 -0.00 0.01 -0.04 7.28 7.24 1dozA1 PHE 192 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 1dozA1 PHE 192 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 1dozA1 GLY 193 H 0.03 0.43 -0.27 -0.55 8.43 8.08 1dozA1 GLY 193 HA2 0.05 0.06 0.29 -0.51 4.01 3.89 1dozA1 GLY 193 HA3 0.07 0.08 0.46 -0.51 4.01 4.11 1dozA1 ASP 194 H 0.13 0.22 -0.11 -0.55 8.40 8.09 1dozA1 ASP 194 HA 0.22 0.09 0.34 -0.75 4.63 4.52 1dozA1 ASP 194 HB2 0.18 0.19 0.14 -0.04 2.71 3.18 1dozA1 ASP 194 HB3 0.11 -0.03 0.02 -0.04 2.70 2.76 1dozA1 PRO 195 HA 0.11 0.13 0.58 -0.51 4.44 4.75 1dozA1 PRO 195 HB2 0.11 -0.05 0.09 -0.04 2.28 2.38 1dozA1 PRO 195 HB3 0.08 0.14 0.12 -0.04 2.02 2.31 1dozA1 PRO 195 HG2 0.35 0.01 -0.07 -0.04 2.03 2.28 1dozA1 PRO 195 HG3 0.06 0.08 0.03 -0.04 2.03 2.15 1dozA1 PRO 195 HD2 0.43 -0.09 0.13 -0.04 3.68 4.11 1dozA1 PRO 195 HD3 0.20 0.31 0.19 -0.04 3.65 4.31 1dozA1 TYR 196 H 0.28 -0.00 -0.39 -0.55 8.29 7.63 1dozA1 TYR 196 HA 0.08 0.11 0.35 -0.75 4.56 4.34 1dozA1 TYR 196 HB2 0.04 -0.06 0.22 -0.04 3.06 3.22 1dozA1 TYR 196 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 1dozA1 TYR 196 HD2 -0.05 0.06 -0.16 -0.04 7.15 6.97 1dozA1 TYR 196 HE2 0.05 0.07 -0.06 -0.04 6.85 6.87 1dozA1 PRO 197 HA 0.50 0.06 0.42 -0.51 4.44 4.90 1dozA1 PRO 197 HB2 0.14 0.06 0.02 -0.04 2.28 2.46 1dozA1 PRO 197 HB3 0.33 0.07 0.04 -0.04 2.02 2.42 1dozA1 PRO 197 HG2 0.04 0.09 0.02 -0.04 2.03 2.15 1dozA1 PRO 197 HG3 -0.03 0.00 0.01 -0.04 2.03 1.98 1dozA1 PRO 197 HD2 0.14 0.36 -0.09 -0.04 3.68 4.04 1dozA1 PRO 197 HD3 0.25 -0.01 0.02 -0.04 3.65 3.87 1dozA1 ASP 198 H 0.09 0.19 -0.21 -0.55 8.40 7.92 1dozA1 ASP 198 HA 0.05 0.05 0.37 -0.75 4.63 4.35 1dozA1 ASP 198 HB2 0.05 0.09 0.14 -0.04 2.71 2.95 1dozA1 ASP 198 HB3 0.03 0.00 -0.00 -0.04 2.70 2.69 1dozA1 GLN 199 H -0.05 0.66 -0.14 -0.55 8.47 8.39 1dozA1 GLN 199 HA -0.34 0.05 0.48 -0.75 4.36 3.81 1dozA1 GLN 199 HB2 -0.21 0.10 0.11 -0.04 2.15 2.11 1dozA1 GLN 199 HB3 -0.83 -0.09 0.03 -0.04 2.02 1.09 1dozA1 GLN 199 HG2 -0.20 0.00 0.01 -0.04 2.40 2.16 1dozA1 GLN 199 HG3 -0.02 0.23 -0.01 -0.04 2.39 2.55 1dozA1 GLN 199 HE21 0.21 -0.03 0.00 -0.04 6.97 7.11 1dozA1 GLN 199 HE22 0.15 0.07 -0.01 -0.04 7.69 7.86 1dozA1 LEU 200 H -0.36 0.53 -0.11 -0.55 8.37 7.88 1dozA1 LEU 200 HA -0.63 -0.01 0.38 -0.75 4.35 3.34 1dozA1 LEU 200 HB2 -0.91 -0.05 0.03 -0.04 1.64 0.67 1dozA1 LEU 200 HB3 -0.53 0.15 0.12 -0.04 1.64 1.34 1dozA1 LEU 200 HG -0.74 0.03 -0.34 -0.04 1.64 0.56 1dozA1 LEU 200 HD13 -0.51 -0.03 -0.18 -0.04 0.93 0.17 1dozA1 LEU 200 HD23 -1.71 0.02 -0.11 -0.04 0.89 -0.94 1dozA1 HIS 201 H -0.00 0.51 -0.20 -0.55 8.41 8.17 1dozA1 HIS 201 HA -0.09 0.02 0.36 -0.75 4.63 4.16 1dozA1 HIS 201 HB2 -0.03 0.10 0.15 -0.04 3.26 3.44 1dozA1 HIS 201 HB3 -0.00 -0.01 0.00 -0.04 3.20 3.15 1dozA1 HIS 201 HD2 -0.01 0.01 0.02 -0.04 6.97 6.94 1dozA1 HIS 201 HE1 0.15 -0.00 -0.04 -0.04 7.75 7.81 1dozA1 GLU 202 H 0.01 0.47 -0.25 -0.55 8.60 8.29 1dozA1 GLU 202 HA 0.09 0.03 0.51 -0.75 4.29 4.16 1dozA1 GLU 202 HB2 0.11 0.05 0.11 -0.04 2.09 2.32 1dozA1 GLU 202 HB3 0.13 0.05 0.16 -0.04 1.99 2.29 1dozA1 GLU 202 HG2 0.30 -0.02 -0.02 -0.04 2.34 2.55 1dozA1 GLU 202 HG3 0.33 -0.01 -0.16 -0.04 2.34 2.45 1dozA1 SER 203 H 0.02 0.58 -0.12 -0.55 8.46 8.39 1dozA1 SER 203 HA 0.17 0.03 0.41 -0.75 4.49 4.34 1dozA1 SER 203 HB2 0.01 0.13 0.16 -0.04 3.95 4.20 1dozA1 SER 203 HB3 0.03 -0.04 -0.05 -0.04 3.93 3.83 1dozA1 ALA 204 H -0.11 0.56 -0.20 -0.55 8.40 8.10 1dozA1 ALA 204 HA -0.23 -0.02 0.41 -0.75 4.34 3.75 1dozA1 ALA 204 HB3 -0.06 0.03 0.05 -0.04 1.41 1.40 1dozA1 LYS 205 H -0.04 0.54 -0.13 -0.55 8.42 8.24 1dozA1 LYS 205 HA -0.28 0.03 0.41 -0.75 4.32 3.72 1dozA1 LYS 205 HB2 0.07 0.03 0.13 -0.04 1.87 2.06 1dozA1 LYS 205 HB3 0.02 0.08 0.19 -0.04 1.79 2.04 1dozA1 LYS 205 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1dozA1 LYS 205 HG3 0.05 -0.02 -0.00 -0.04 1.46 1.44 1dozA1 LYS 205 HD2 0.02 0.01 -0.14 -0.04 1.69 1.53 1dozA1 LYS 205 HD3 -0.03 -0.03 -0.65 -0.04 1.68 0.92 1dozA1 LYS 205 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1dozA1 LYS 205 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1dozA1 LEU 206 H -0.03 0.63 -0.10 -0.55 8.37 8.32 1dozA1 LEU 206 HA -0.04 0.00 0.33 -0.75 4.35 3.89 1dozA1 LEU 206 HB2 0.02 0.09 0.16 -0.04 1.64 1.86 1dozA1 LEU 206 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 1dozA1 LEU 206 HG 0.06 0.17 0.08 -0.04 1.64 1.91 1dozA1 LEU 206 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 1dozA1 LEU 206 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1dozA1 ILE 207 H -0.13 0.63 -0.14 -0.55 8.25 8.06 1dozA1 ILE 207 HA -0.07 0.03 0.49 -0.75 4.18 3.87 1dozA1 ILE 207 HB -0.20 0.07 0.12 -0.04 1.89 1.83 1dozA1 ILE 207 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.41 1dozA1 ILE 207 HG13 -0.07 0.01 0.05 -0.04 1.21 1.16 1dozA1 ILE 207 HG23 -0.10 -0.02 -0.25 -0.04 0.93 0.51 1dozA1 ILE 207 HD13 -0.27 -0.02 -0.06 -0.04 0.88 0.49 1dozA1 ALA 208 H -0.37 0.64 -0.04 -0.55 8.40 8.09 1dozA1 ALA 208 HA -0.26 -0.02 0.38 -0.75 4.34 3.69 1dozA1 ALA 208 HB3 -0.65 0.07 0.06 -0.04 1.41 0.84 1dozA1 GLU 209 H -0.21 0.65 -0.09 -0.55 8.60 8.41 1dozA1 GLU 209 HA -0.09 0.03 0.38 -0.75 4.29 3.86 1dozA1 GLU 209 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.07 1dozA1 GLU 209 HB3 -0.07 0.05 0.13 -0.04 1.99 2.06 1dozA1 GLU 209 HG2 -0.04 0.02 -0.36 -0.04 2.34 1.92 1dozA1 GLU 209 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1dozA1 GLY 210 H -0.09 0.58 -0.18 -0.55 8.43 8.20 1dozA1 GLY 210 HA2 -0.05 -0.02 0.39 -0.51 4.01 3.83 1dozA1 GLY 210 HA3 -0.05 -0.00 0.31 -0.51 4.01 3.76 1dozA1 ALA 211 H -0.12 0.44 -0.32 -0.55 8.40 7.86 1dozA1 ALA 211 HA -0.09 0.10 0.66 -0.75 4.34 4.25 1dozA1 ALA 211 HB3 -0.16 -0.03 0.08 -0.04 1.41 1.26 1dozA1 GLY 212 H -0.11 0.35 -0.35 -0.55 8.43 7.77 1dozA1 GLY 212 HA2 -0.08 0.00 0.26 -0.51 4.01 3.68 1dozA1 GLY 212 HA3 -0.10 0.02 0.43 -0.51 4.01 3.86 1dozA1 VAL 213 H -0.18 0.65 -0.01 -0.55 8.24 8.15 1dozA1 VAL 213 HA -0.22 0.13 0.74 -0.75 4.13 4.02 1dozA1 VAL 213 HB -0.24 -0.06 0.09 -0.04 2.12 1.87 1dozA1 VAL 213 HG13 -0.11 -0.04 -0.22 -0.04 0.97 0.55 1dozA1 VAL 213 HG23 -0.67 0.02 -0.17 -0.04 0.95 0.09 1dozA1 SER 214 H -0.05 0.20 0.13 -0.55 8.46 8.18 1dozA1 SER 214 HA 0.04 0.13 0.60 -0.75 4.49 4.50 1dozA1 SER 214 HB2 0.01 -0.03 0.05 -0.04 3.95 3.95 1dozA1 SER 214 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 1dozA1 GLU 215 H -0.00 0.11 -0.01 -0.55 8.60 8.15 1dozA1 GLU 215 HA -0.02 0.20 1.07 -0.75 4.29 4.78 1dozA1 GLU 215 HB2 -0.05 0.10 0.23 -0.04 2.09 2.33 1dozA1 GLU 215 HB3 -0.11 -0.00 0.06 -0.04 1.99 1.89 1dozA1 GLU 215 HG2 0.02 -0.12 -0.23 -0.04 2.34 1.97 1dozA1 GLU 215 HG3 0.07 0.08 0.01 -0.04 2.34 2.46 1dozA1 TYR 216 H -0.18 0.33 0.17 -0.55 8.29 8.06 1dozA1 TYR 216 HA -0.16 0.09 0.77 -0.75 4.56 4.51 1dozA1 TYR 216 HB2 -0.13 0.03 0.14 -0.04 3.06 3.06 1dozA1 TYR 216 HB3 -0.12 0.02 -0.28 -0.04 2.98 2.55 1dozA1 TYR 216 HD2 -0.11 0.03 -0.26 -0.04 7.15 6.78 1dozA1 TYR 216 HE2 -0.06 -0.02 -0.12 -0.04 6.85 6.60 1dozA1 ALA 217 H -0.01 0.67 0.43 -0.55 8.40 8.94 1dozA1 ALA 217 HA -0.27 0.14 0.73 -0.75 4.34 4.19 1dozA1 ALA 217 HB3 -0.09 0.01 -0.07 -0.04 1.41 1.22 1dozA1 VAL 218 H -0.13 0.20 0.18 -0.55 8.24 7.94 1dozA1 VAL 218 HA -0.28 0.30 1.04 -0.75 4.13 4.43 1dozA1 VAL 218 HB -0.37 -0.02 0.14 -0.04 2.12 1.83 1dozA1 VAL 218 HG13 -1.02 -0.00 -0.17 -0.04 0.97 -0.26 1dozA1 VAL 218 HG23 -0.29 -0.01 -0.08 -0.04 0.95 0.53 1dozA1 GLY 219 H -0.39 0.67 0.35 -0.55 8.43 8.52 1dozA1 GLY 219 HA2 -0.18 0.25 0.79 -0.51 4.01 4.36 1dozA1 GLY 219 HA3 -0.12 -0.06 0.18 -0.51 4.01 3.50 1dozA1 TRP 220 H 0.16 0.64 0.34 -0.55 7.97 8.57 1dozA1 TRP 220 HA 0.01 0.19 0.98 -0.75 4.62 5.04 1dozA1 TRP 220 HB2 0.06 0.04 -0.10 -0.04 3.23 3.19 1dozA1 TRP 220 HB3 0.10 -0.08 0.04 -0.04 3.23 3.25 1dozA1 TRP 220 HD1 0.03 -0.02 -0.55 -0.04 7.22 6.64 1dozA1 TRP 220 HE1 0.04 0.10 -0.16 -0.04 10.20 10.15 1dozA1 TRP 220 HE3 0.05 0.11 -0.49 -0.04 7.59 7.23 1dozA1 TRP 220 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 1dozA1 TRP 220 HZ3 -0.54 0.01 -0.19 -0.04 7.13 6.37 1dozA1 TRP 220 HH2 -0.62 -0.01 -0.23 -0.04 7.19 6.29 1dozA1 GLN 221 H 0.34 0.48 0.37 -0.55 8.47 9.11 1dozA1 GLN 221 HA 0.10 0.04 0.84 -0.75 4.36 4.60 1dozA1 GLN 221 HB2 0.03 -0.00 0.13 -0.04 2.15 2.26 1dozA1 GLN 221 HB3 0.09 0.05 -0.26 -0.04 2.02 1.85 1dozA1 GLN 221 HG2 0.28 0.04 -0.25 -0.04 2.40 2.43 1dozA1 GLN 221 HG3 0.12 -0.01 -0.33 -0.04 2.39 2.13 1dozA1 GLN 221 HE21 -0.09 0.04 -0.16 -0.04 6.97 6.72 1dozA1 GLN 221 HE22 -0.19 -0.02 -0.15 -0.04 7.69 7.29 1dozA1 SER 222 H -0.03 0.15 0.19 -0.55 8.46 8.23 1dozA1 SER 222 HA -0.09 0.08 0.36 -0.75 4.49 4.09 1dozA1 SER 222 HB2 -0.67 0.11 -0.03 -0.04 3.95 3.32 1dozA1 SER 222 HB3 -0.23 0.03 0.18 -0.04 3.93 3.87 1dozA1 GLU 223 H -0.09 -0.03 -0.14 -0.55 8.60 7.79 1dozA1 GLU 223 HA -0.32 0.08 0.35 -0.75 4.29 3.65 1dozA1 GLU 223 HB2 -0.83 0.05 0.02 -0.04 2.09 1.29 1dozA1 GLU 223 HB3 -0.03 -0.05 -0.00 -0.04 1.99 1.87 1dozA1 GLU 223 HG2 -0.15 -0.16 0.02 -0.04 2.34 2.02 1dozA1 GLU 223 HG3 -0.39 0.16 -0.17 -0.04 2.34 1.90 1dozA1 GLY 224 H -2.63 0.04 0.11 -0.55 8.43 5.41 1dozA1 GLY 224 HA2 -0.33 0.12 0.55 -0.51 4.01 3.83 1dozA1 GLY 224 HA3 -0.52 0.04 0.29 -0.51 4.01 3.31 1dozA1 ASN 225 H -0.10 0.18 0.08 -0.55 8.53 8.15 1dozA1 ASN 225 HA -0.17 0.19 0.88 -0.75 4.76 4.91 1dozA1 ASN 225 HB2 -0.09 -0.01 -0.01 -0.04 2.88 2.74 1dozA1 ASN 225 HB3 -0.03 -0.01 0.17 -0.04 2.79 2.87 1dozA1 ASN 225 HD21 0.00 0.00 -0.07 -0.04 7.03 6.92 1dozA1 ASN 225 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 1dozA1 THR 226 H 0.16 0.40 0.11 -0.55 8.28 8.40 1dozA1 THR 226 HA 0.15 0.19 0.66 -0.75 4.39 4.63 1dozA1 THR 226 HB 0.21 -0.01 0.11 -0.04 4.32 4.58 1dozA1 THR 226 HG23 0.34 -0.01 -0.23 -0.04 1.22 1.28 1dozA1 PRO 227 HA 0.08 0.11 0.49 -0.51 4.44 4.61 1dozA1 PRO 227 HB2 0.05 0.03 0.02 -0.04 2.28 2.33 1dozA1 PRO 227 HB3 0.05 0.03 0.10 -0.04 2.02 2.15 1dozA1 PRO 227 HG2 0.06 0.00 0.08 -0.04 2.03 2.13 1dozA1 PRO 227 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1dozA1 PRO 227 HD2 0.10 0.10 0.23 -0.04 3.68 4.07 1dozA1 PRO 227 HD3 0.07 0.15 0.11 -0.04 3.65 3.94 1dozA1 ASP 228 H 0.12 0.02 -0.27 -0.55 8.40 7.72 1dozA1 ASP 228 HA 0.04 0.18 0.66 -0.75 4.63 4.76 1dozA1 ASP 228 HB2 -0.03 0.01 0.06 -0.04 2.71 2.70 1dozA1 ASP 228 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1dozA1 PRO 229 HA 0.19 0.11 0.48 -0.51 4.44 4.72 1dozA1 PRO 229 HB2 0.04 0.06 0.00 -0.04 2.28 2.34 1dozA1 PRO 229 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 1dozA1 PRO 229 HG2 -0.03 -0.11 0.09 -0.04 2.03 1.94 1dozA1 PRO 229 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1dozA1 PRO 229 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 1dozA1 PRO 229 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 1dozA1 TRP 230 H 0.32 0.19 0.18 -0.55 7.97 8.11 1dozA1 TRP 230 HA -0.10 -0.01 0.91 -0.75 4.62 4.67 1dozA1 TRP 230 HB2 -0.03 0.01 0.02 -0.04 3.23 3.19 1dozA1 TRP 230 HB3 -0.08 -0.00 -0.07 -0.04 3.23 3.04 1dozA1 TRP 230 HD1 -0.01 0.14 -0.08 -0.04 7.22 7.23 1dozA1 TRP 230 HE1 0.01 -0.02 -0.16 -0.04 10.20 9.99 1dozA1 TRP 230 HE3 -0.04 -0.03 -0.56 -0.04 7.59 6.91 1dozA1 TRP 230 HZ2 0.04 0.07 -0.12 -0.04 7.44 7.38 1dozA1 TRP 230 HZ3 -0.06 0.32 -0.01 -0.04 7.13 7.33 1dozA1 TRP 230 HH2 -0.04 0.08 0.02 -0.04 7.19 7.22 1dozA1 LEU 231 H -0.16 0.62 0.26 -0.55 8.37 8.54 1dozA1 LEU 231 HA -0.22 0.03 0.43 -0.75 4.35 3.83 1dozA1 LEU 231 HB2 -1.05 -0.19 0.18 -0.04 1.64 0.54 1dozA1 LEU 231 HB3 -1.62 0.11 -0.02 -0.04 1.64 0.07 1dozA1 LEU 231 HG -0.43 0.10 -0.03 -0.04 1.64 1.24 1dozA1 LEU 231 HD13 -1.03 -0.05 -0.00 -0.04 0.93 -0.19 1dozA1 LEU 231 HD23 -0.27 0.01 0.02 -0.04 0.89 0.62 1dozA1 GLY 232 H -0.00 0.20 0.23 -0.55 8.43 8.31 1dozA1 GLY 232 HA2 0.27 0.09 0.54 -0.51 4.01 4.39 1dozA1 GLY 232 HA3 0.14 0.02 0.29 -0.51 4.01 3.95 1dozA1 PRO 233 HA 0.14 0.02 0.42 -0.51 4.44 4.51 1dozA1 PRO 233 HB2 0.09 0.01 0.00 -0.04 2.28 2.34 1dozA1 PRO 233 HB3 0.09 0.07 0.10 -0.04 2.02 2.24 1dozA1 PRO 233 HG2 0.09 -0.01 0.09 -0.04 2.03 2.15 1dozA1 PRO 233 HG3 0.08 0.09 0.10 -0.04 2.03 2.25 1dozA1 PRO 233 HD2 0.20 0.19 0.34 -0.04 3.68 4.37 1dozA1 PRO 233 HD3 0.15 0.10 0.29 -0.04 3.65 4.15 1dozA1 ASP 234 H 0.10 0.13 0.20 -0.55 8.40 8.29 1dozA1 ASP 234 HA 0.17 0.32 0.64 -0.75 4.63 5.00 1dozA1 ASP 234 HB2 0.07 0.10 0.15 -0.04 2.71 2.99 1dozA1 ASP 234 HB3 0.05 -0.07 0.19 -0.04 2.70 2.83 1dozA1 VAL 235 H 0.08 0.52 0.36 -0.55 8.24 8.65 1dozA1 VAL 235 HA 0.06 0.08 0.25 -0.75 4.13 3.77 1dozA1 VAL 235 HB 0.16 0.06 -0.04 -0.04 2.12 2.26 1dozA1 VAL 235 HG13 0.07 0.07 -0.19 -0.04 0.97 0.87 1dozA1 VAL 235 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 1dozA1 GLN 236 H 0.01 0.03 -0.23 -0.55 8.47 7.73 1dozA1 GLN 236 HA -0.05 0.15 0.42 -0.75 4.36 4.13 1dozA1 GLN 236 HB2 -0.03 -0.08 0.06 -0.04 2.15 2.06 1dozA1 GLN 236 HB3 -0.06 0.10 -0.00 -0.04 2.02 2.01 1dozA1 GLN 236 HG2 -0.12 0.17 -0.09 -0.04 2.40 2.31 1dozA1 GLN 236 HG3 -0.06 -0.11 0.02 -0.04 2.39 2.20 1dozA1 GLN 236 HE21 -0.04 0.04 0.03 -0.04 6.97 6.96 1dozA1 GLN 236 HE22 -0.03 -0.12 0.06 -0.04 7.69 7.56 1dozA1 ASP 237 H 0.02 0.08 -0.11 -0.55 8.40 7.84 1dozA1 ASP 237 HA 0.01 0.12 0.51 -0.75 4.63 4.51 1dozA1 ASP 237 HB2 0.04 -0.02 0.15 -0.04 2.71 2.84 1dozA1 ASP 237 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 1dozA1 LEU 238 H 0.04 0.53 -0.14 -0.55 8.37 8.26 1dozA1 LEU 238 HA 0.05 0.03 0.31 -0.75 4.35 3.99 1dozA1 LEU 238 HB2 0.05 -0.02 -0.10 -0.04 1.64 1.52 1dozA1 LEU 238 HB3 0.04 0.04 -0.03 -0.04 1.64 1.65 1dozA1 LEU 238 HG 0.04 0.03 -0.30 -0.04 1.64 1.37 1dozA1 LEU 238 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1dozA1 LEU 238 HD23 -0.03 0.00 -0.31 -0.04 0.89 0.51 1dozA1 THR 239 H 0.00 0.48 -0.31 -0.55 8.28 7.90 1dozA1 THR 239 HA -0.09 0.03 0.24 -0.75 4.39 3.83 1dozA1 THR 239 HB -0.14 0.07 0.12 -0.04 4.32 4.33 1dozA1 THR 239 HG23 -0.92 0.00 -0.22 -0.04 1.22 0.05 1dozA1 ARG 240 H -0.03 0.34 -0.18 -0.55 8.46 8.04 1dozA1 ARG 240 HA 0.07 0.09 0.42 -0.75 4.34 4.16 1dozA1 ARG 240 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 1dozA1 ARG 240 HB3 0.02 0.02 0.14 -0.04 1.80 1.93 1dozA1 ARG 240 HG2 0.08 -0.02 -0.12 -0.04 1.67 1.57 1dozA1 ARG 240 HG3 0.06 0.04 0.03 -0.04 1.67 1.76 1dozA1 ARG 240 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1dozA1 ARG 240 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 1dozA1 ASP 241 H 0.06 0.65 -0.08 -0.55 8.40 8.49 1dozA1 ASP 241 HA 0.07 0.02 0.41 -0.75 4.63 4.38 1dozA1 ASP 241 HB2 0.05 -0.03 0.08 -0.04 2.71 2.78 1dozA1 ASP 241 HB3 0.07 0.04 0.10 -0.04 2.70 2.87 1dozA1 LEU 242 H 0.16 0.64 -0.15 -0.55 8.37 8.48 1dozA1 LEU 242 HA 0.18 -0.00 0.42 -0.75 4.35 4.20 1dozA1 LEU 242 HB2 0.41 0.14 0.08 -0.04 1.64 2.23 1dozA1 LEU 242 HB3 0.48 -0.04 -0.05 -0.04 1.64 1.99 1dozA1 LEU 242 HG 0.13 0.03 0.04 -0.04 1.64 1.79 1dozA1 LEU 242 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 1dozA1 LEU 242 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.93 1dozA1 PHE 243 H 0.40 0.52 -0.23 -0.55 8.34 8.48 1dozA1 PHE 243 HA 0.26 -0.09 0.45 -0.75 4.62 4.48 1dozA1 PHE 243 HB2 0.31 0.02 0.06 -0.04 3.15 3.49 1dozA1 PHE 243 HB3 0.09 0.05 0.17 -0.04 3.06 3.33 1dozA1 PHE 243 HD2 0.15 0.05 -0.09 -0.04 7.28 7.35 1dozA1 PHE 243 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 1dozA1 PHE 243 HZ 0.03 0.00 0.01 -0.04 7.32 7.32 1dozA1 GLU 244 H 0.15 0.65 -0.05 -0.55 8.60 8.81 1dozA1 GLU 244 HA -0.21 0.04 0.43 -0.75 4.29 3.79 1dozA1 GLU 244 HB2 0.04 0.05 0.16 -0.04 2.09 2.30 1dozA1 GLU 244 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 1dozA1 GLU 244 HG2 0.09 -0.03 0.03 -0.04 2.34 2.38 1dozA1 GLU 244 HG3 0.19 0.10 0.07 -0.04 2.34 2.67 1dozA1 GLN 245 H -0.01 0.47 -0.20 -0.55 8.47 8.18 1dozA1 GLN 245 HA -0.07 0.11 0.71 -0.75 4.36 4.35 1dozA1 GLN 245 HB2 -0.03 -0.06 0.06 -0.04 2.15 2.08 1dozA1 GLN 245 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.99 1dozA1 GLN 245 HG2 0.06 0.13 0.20 -0.04 2.40 2.76 1dozA1 GLN 245 HG3 0.01 0.04 -0.01 -0.04 2.39 2.40 1dozA1 GLN 245 HE21 0.04 -0.06 -0.03 -0.04 6.97 6.88 1dozA1 GLN 245 HE22 0.07 0.04 -0.04 -0.04 7.69 7.72 1dozA1 LYS 246 H -0.18 0.56 0.05 -0.55 8.42 8.28 1dozA1 LYS 246 HA -0.25 0.23 1.03 -0.75 4.32 4.59 1dozA1 LYS 246 HB2 -0.73 0.01 0.03 -0.04 1.87 1.13 1dozA1 LYS 246 HB3 -0.58 -0.02 0.09 -0.04 1.79 1.25 1dozA1 LYS 246 HG2 -0.12 0.14 -0.19 -0.04 1.46 1.24 1dozA1 LYS 246 HG3 -0.06 -0.07 -0.20 -0.04 1.46 1.09 1dozA1 LYS 246 HD2 0.10 -0.02 -0.03 -0.04 1.69 1.69 1dozA1 LYS 246 HD3 -0.08 0.01 0.00 -0.04 1.68 1.58 1dozA1 LYS 246 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1dozA1 LYS 246 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1dozA1 GLY 247 H -0.42 0.50 0.12 -0.55 8.43 8.08 1dozA1 GLY 247 HA2 -0.63 0.11 0.36 -0.51 4.01 3.33 1dozA1 GLY 247 HA3 -0.29 0.00 0.38 -0.51 4.01 3.59 1dozA1 TYR 248 H -0.25 -0.02 -0.16 -0.55 8.29 7.31 1dozA1 TYR 248 HA -0.05 0.13 0.36 -0.75 4.56 4.25 1dozA1 TYR 248 HB2 -0.38 -0.09 -0.06 -0.04 3.06 2.49 1dozA1 TYR 248 HB3 -0.45 0.06 -0.04 -0.04 2.98 2.51 1dozA1 TYR 248 HD2 -0.02 -0.01 -0.33 -0.04 7.15 6.74 1dozA1 TYR 248 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 1dozA1 GLN 249 H 0.09 0.73 0.43 -0.55 8.47 9.18 1dozA1 GLN 249 HA 0.17 0.19 0.68 -0.75 4.36 4.65 1dozA1 GLN 249 HB2 0.05 0.06 0.10 -0.04 2.15 2.33 1dozA1 GLN 249 HB3 0.07 -0.12 0.09 -0.04 2.02 2.02 1dozA1 GLN 249 HG2 0.08 0.01 0.05 -0.04 2.40 2.50 1dozA1 GLN 249 HG3 0.07 0.12 0.09 -0.04 2.39 2.63 1dozA1 GLN 249 HE21 0.03 -0.15 -0.21 -0.04 6.97 6.60 1dozA1 GLN 249 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.62 1dozA1 ALA 250 H -0.06 0.32 0.16 -0.55 8.40 8.27 1dozA1 ALA 250 HA 0.15 0.17 0.71 -0.75 4.34 4.61 1dozA1 ALA 250 HB3 0.08 0.01 -0.10 -0.04 1.41 1.36 1dozA1 PHE 251 H 0.25 0.66 0.25 -0.55 8.34 8.95 1dozA1 PHE 251 HA -0.16 0.29 0.99 -0.75 4.62 4.98 1dozA1 PHE 251 HB2 0.10 0.01 0.06 -0.04 3.15 3.28 1dozA1 PHE 251 HB3 -0.44 -0.05 -0.07 -0.04 3.06 2.45 1dozA1 PHE 251 HD2 -0.08 -0.02 -0.23 -0.04 7.28 6.92 1dozA1 PHE 251 HE2 0.11 0.07 -0.15 -0.04 7.38 7.37 1dozA1 PHE 251 HZ 0.35 -0.03 -0.11 -0.04 7.32 7.49 1dozA1 VAL 252 H -0.21 0.66 0.35 -0.55 8.24 8.49 1dozA1 VAL 252 HA -0.02 0.22 0.92 -0.75 4.13 4.50 1dozA1 VAL 252 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 1dozA1 VAL 252 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.71 1dozA1 VAL 252 HG23 -0.35 0.01 -0.25 -0.04 0.95 0.32 1dozA1 TYR 253 H 0.07 0.71 0.36 -0.55 8.29 8.88 1dozA1 TYR 253 HA -0.07 0.29 1.16 -0.75 4.56 5.19 1dozA1 TYR 253 HB2 -0.10 0.00 0.15 -0.04 3.06 3.07 1dozA1 TYR 253 HB3 -0.04 -0.08 -0.05 -0.04 2.98 2.77 1dozA1 TYR 253 HD2 -0.23 0.11 -0.07 -0.04 7.15 6.92 1dozA1 TYR 253 HE2 0.01 0.02 -0.12 -0.04 6.85 6.72 1dozA1 VAL 254 H -0.13 0.71 0.29 -0.55 8.24 8.56 1dozA1 VAL 254 HA -0.37 0.24 0.80 -0.75 4.13 4.05 1dozA1 VAL 254 HB -0.37 -0.03 0.17 -0.04 2.12 1.85 1dozA1 VAL 254 HG13 -1.49 -0.03 -0.05 -0.04 0.97 -0.64 1dozA1 VAL 254 HG23 -0.15 0.03 -0.20 -0.04 0.95 0.59 1dozA1 PRO 255 HA 0.03 0.06 0.55 -0.51 4.44 4.56 1dozA1 PRO 255 HB2 0.38 -0.03 0.16 -0.04 2.28 2.74 1dozA1 PRO 255 HB3 0.30 -0.04 -0.02 -0.04 2.02 2.21 1dozA1 PRO 255 HG2 0.13 0.01 -0.03 -0.04 2.03 2.10 1dozA1 PRO 255 HG3 0.11 0.02 -0.14 -0.04 2.03 1.97 1dozA1 PRO 255 HD2 0.12 0.14 0.00 -0.04 3.68 3.90 1dozA1 PRO 255 HD3 0.03 0.45 -0.15 -0.04 3.65 3.94 1dozA1 VAL 256 H -0.33 0.47 -0.01 -0.55 8.24 7.83 1dozA1 VAL 256 HA -0.17 0.11 0.28 -0.75 4.13 3.60 1dozA1 VAL 256 HB -0.58 0.04 0.08 -0.04 2.12 1.63 1dozA1 VAL 256 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.84 1dozA1 VAL 256 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.88 1dozA1 GLY 257 H -0.07 0.36 -0.12 -0.55 8.43 8.06 1dozA1 GLY 257 HA2 0.10 0.02 0.44 -0.51 4.01 4.06 1dozA1 GLY 257 HA3 -0.18 -0.17 0.41 -0.51 4.01 3.56 1dozA1 PHE 258 H 0.18 0.65 -0.22 -0.55 8.34 8.39 1dozA1 PHE 258 HA 0.19 0.09 0.94 -0.75 4.62 5.09 1dozA1 PHE 258 HB2 0.15 0.20 0.08 -0.04 3.15 3.54 1dozA1 PHE 258 HB3 0.13 -0.14 0.11 -0.04 3.06 3.12 1dozA1 PHE 258 HD2 0.13 0.08 0.00 -0.04 7.28 7.45 1dozA1 PHE 258 HE2 0.16 0.02 -0.15 -0.04 7.38 7.37 1dozA1 PHE 258 HZ -0.05 0.04 -0.13 -0.04 7.32 7.14 1dozA1 VAL 259 H 0.29 0.06 0.22 -0.55 8.24 8.25 1dozA1 VAL 259 HA 0.13 0.32 0.99 -0.75 4.13 4.82 1dozA1 VAL 259 HB 0.00 0.02 0.11 -0.04 2.12 2.21 1dozA1 VAL 259 HG13 0.45 0.02 -0.22 -0.04 0.97 1.18 1dozA1 VAL 259 HG23 0.25 -0.01 -0.01 -0.04 0.95 1.14 1dozA1 ALA 260 H 0.08 0.09 0.11 -0.55 8.40 8.14 1dozA1 ALA 260 HA -0.08 0.17 0.80 -0.75 4.34 4.48 1dozA1 ALA 260 HB3 -0.44 0.03 -0.11 -0.04 1.41 0.85 1dozA1 ASP 261 H -0.09 0.21 0.08 -0.55 8.40 8.05 1dozA1 ASP 261 HA 0.01 0.09 0.60 -0.75 4.63 4.57 1dozA1 ASP 261 HB2 0.03 0.00 0.21 -0.04 2.71 2.91 1dozA1 ASP 261 HB3 0.05 0.09 0.16 -0.04 2.70 2.96 1dozA1 HIS 262 H -0.00 0.33 0.06 -0.55 8.41 8.26 1dozA1 HIS 262 HA 0.08 0.33 0.85 -0.75 4.63 5.12 1dozA1 HIS 262 HB2 0.06 -0.06 0.07 -0.04 3.26 3.30 1dozA1 HIS 262 HB3 0.11 -0.09 0.19 -0.04 3.20 3.37 1dozA1 HIS 262 HD2 0.08 0.21 -0.21 -0.04 6.97 7.00 1dozA1 HIS 262 HE1 0.14 -0.01 -0.07 -0.04 7.75 7.76 1dozA1 LEU 263 H 0.17 0.21 0.14 -0.55 8.37 8.34 1dozA1 LEU 263 HA -0.04 0.14 0.31 -0.75 4.35 4.01 1dozA1 LEU 263 HB2 -0.16 0.07 0.11 -0.04 1.64 1.62 1dozA1 LEU 263 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 1dozA1 LEU 263 HG -0.11 -0.09 -0.09 -0.04 1.64 1.31 1dozA1 LEU 263 HD13 -0.76 0.02 -0.09 -0.04 0.93 0.06 1dozA1 LEU 263 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.67 1dozA1 GLU 264 H -0.01 0.11 -0.16 -0.55 8.60 7.99 1dozA1 GLU 264 HA -0.12 0.07 0.41 -0.75 4.29 3.89 1dozA1 GLU 264 HB2 -0.55 -0.03 0.04 -0.04 2.09 1.52 1dozA1 GLU 264 HB3 -0.91 0.05 -0.07 -0.04 1.99 1.02 1dozA1 GLU 264 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 1dozA1 GLU 264 HG3 -0.09 0.04 0.04 -0.04 2.34 2.28 1dozA1 VAL 265 H -0.15 0.17 -0.24 -0.55 8.24 7.46 1dozA1 VAL 265 HA -0.13 0.15 0.81 -0.75 4.13 4.20 1dozA1 VAL 265 HB -0.03 0.00 0.20 -0.04 2.12 2.25 1dozA1 VAL 265 HG13 0.07 0.03 -0.13 -0.04 0.97 0.90 1dozA1 VAL 265 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.75 1dozA1 LEU 266 H 0.01 0.55 0.09 -0.55 8.37 8.47 1dozA1 LEU 266 HA 0.03 0.10 0.34 -0.75 4.35 4.06 1dozA1 LEU 266 HB2 0.04 -0.05 -0.07 -0.04 1.64 1.52 1dozA1 LEU 266 HB3 0.05 0.09 0.02 -0.04 1.64 1.76 1dozA1 LEU 266 HG 0.05 -0.11 -0.10 -0.04 1.64 1.44 1dozA1 LEU 266 HD13 0.07 0.04 -0.05 -0.04 0.93 0.95 1dozA1 LEU 266 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 1dozA1 TYR 267 H 0.06 0.44 -0.20 -0.55 8.29 8.05 1dozA1 TYR 267 HA -0.01 0.29 1.03 -0.75 4.56 5.12 1dozA1 TYR 267 HB2 -0.13 -0.02 0.03 -0.04 3.06 2.89 1dozA1 TYR 267 HB3 -0.09 -0.01 0.06 -0.04 2.98 2.90 1dozA1 TYR 267 HD2 -0.08 0.03 -0.10 -0.04 7.15 6.96 1dozA1 TYR 267 HE2 -0.22 0.04 -0.02 -0.04 6.85 6.61 1dozA1 ASP 268 H 0.02 0.33 0.02 -0.55 8.40 8.22 1dozA1 ASP 268 HA -0.05 0.02 0.42 -0.75 4.63 4.26 1dozA1 ASP 268 HB2 -0.10 0.50 0.27 -0.04 2.71 3.34 1dozA1 ASP 268 HB3 -0.06 -0.13 0.14 -0.04 2.70 2.61 1dozA1 ASN 269 H -0.08 0.31 -0.30 -0.55 8.53 7.91 1dozA1 ASN 269 HA -0.20 0.13 1.01 -0.75 4.76 4.95 1dozA1 ASN 269 HB2 -0.01 0.19 0.22 -0.04 2.88 3.24 1dozA1 ASN 269 HB3 -0.02 0.04 -0.01 -0.04 2.79 2.76 1dozA1 ASN 269 HD21 0.05 -0.07 -0.14 -0.04 7.03 6.83 1dozA1 ASN 269 HD22 -0.13 0.02 -0.03 -0.04 7.74 7.55 1dozA1 ASP 270 H -0.05 0.55 0.01 -0.55 8.40 8.36 1dozA1 ASP 270 HA -0.34 0.04 0.13 -0.75 4.63 3.71 1dozA1 ASP 270 HB2 -0.04 0.27 0.14 -0.04 2.71 3.04 1dozA1 ASP 270 HB3 -0.07 0.02 0.09 -0.04 2.70 2.69 1dozA1 TYR 271 H -0.24 0.14 -0.58 -0.55 8.29 7.06 1dozA1 TYR 271 HA -0.38 0.24 0.98 -0.75 4.56 4.65 1dozA1 TYR 271 HB2 -0.52 0.06 0.06 -0.04 3.06 2.62 1dozA1 TYR 271 HB3 -1.05 0.07 0.22 -0.04 2.98 2.18 1dozA1 TYR 271 HD2 -0.67 0.01 -0.02 -0.04 7.15 6.43 1dozA1 TYR 271 HE2 -0.13 -0.00 -0.05 -0.04 6.85 6.62 1dozA1 GLU 272 H -0.36 0.59 0.09 -0.55 8.60 8.36 1dozA1 GLU 272 HA -0.67 0.04 0.25 -0.75 4.29 3.15 1dozA1 GLU 272 HB2 -0.18 0.23 0.18 -0.04 2.09 2.27 1dozA1 GLU 272 HB3 -0.18 -0.07 0.06 -0.04 1.99 1.76 1dozA1 GLU 272 HG2 -0.06 0.01 0.01 -0.04 2.34 2.25 1dozA1 GLU 272 HG3 -0.12 0.09 -0.01 -0.04 2.34 2.26 1dozA1 CYS 273 H -0.35 0.39 -0.18 -0.55 8.50 7.82 1dozA1 CYS 273 HA -0.25 0.01 0.56 -0.75 4.58 4.15 1dozA1 CYS 273 HB2 -0.44 0.22 0.10 -0.04 2.97 2.81 1dozA1 CYS 273 HB3 -0.69 0.00 -0.06 -0.04 2.97 2.18 1dozA1 LYS 274 H -0.57 0.30 -0.37 -0.55 8.42 7.22 1dozA1 LYS 274 HA -0.41 0.01 0.35 -0.75 4.32 3.51 1dozA1 LYS 274 HB2 -1.25 -0.02 -0.04 -0.04 1.87 0.52 1dozA1 LYS 274 HB3 -0.58 0.15 -0.09 -0.04 1.79 1.22 1dozA1 LYS 274 HG2 -0.37 0.08 0.03 -0.04 1.46 1.16 1dozA1 LYS 274 HG3 -0.32 -0.04 -0.17 -0.04 1.46 0.89 1dozA1 LYS 274 HD2 -0.25 -0.07 0.05 -0.04 1.69 1.38 1dozA1 LYS 274 HD3 -0.53 -0.01 0.01 -0.04 1.68 1.11 1dozA1 LYS 274 HE2 -0.16 0.02 0.02 -0.04 2.99 2.83 1dozA1 LYS 274 HE3 -0.15 -0.01 -0.00 -0.04 2.99 2.79 1dozA1 VAL 275 H -0.53 0.50 -0.31 -0.55 8.24 7.35 1dozA1 VAL 275 HA -0.29 0.04 0.37 -0.75 4.13 3.49 1dozA1 VAL 275 HB -0.43 0.14 0.10 -0.04 2.12 1.89 1dozA1 VAL 275 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.57 1dozA1 VAL 275 HG23 -0.84 0.04 -0.03 -0.04 0.95 0.08 1dozA1 VAL 276 H -0.26 0.28 -0.27 -0.55 8.24 7.44 1dozA1 VAL 276 HA -0.16 0.04 0.45 -0.75 4.13 3.70 1dozA1 VAL 276 HB -0.18 0.15 0.16 -0.04 2.12 2.21 1dozA1 VAL 276 HG13 -0.17 -0.00 -0.11 -0.04 0.97 0.65 1dozA1 VAL 276 HG23 -0.15 0.02 0.10 -0.04 0.95 0.87 1dozA1 THR 277 H -0.16 0.56 -0.05 -0.55 8.28 8.08 1dozA1 THR 277 HA -0.17 0.02 0.31 -0.75 4.39 3.80 1dozA1 THR 277 HB 0.08 0.11 -0.31 -0.04 4.32 4.16 1dozA1 THR 277 HG23 0.07 0.02 -0.11 -0.04 1.22 1.16 1dozA1 ASP 278 H -0.15 0.58 -0.25 -0.55 8.40 8.03 1dozA1 ASP 278 HA -0.08 0.09 0.40 -0.75 4.63 4.28 1dozA1 ASP 278 HB2 -0.15 0.13 0.16 -0.04 2.71 2.81 1dozA1 ASP 278 HB3 -0.10 -0.06 -0.03 -0.04 2.70 2.47 1dozA1 ASP 279 H -0.14 0.38 -0.29 -0.55 8.40 7.80 1dozA1 ASP 279 HA -0.09 -0.00 0.42 -0.75 4.63 4.21 1dozA1 ASP 279 HB2 -0.11 0.08 0.16 -0.04 2.71 2.80 1dozA1 ASP 279 HB3 -0.13 0.07 0.14 -0.04 2.70 2.74 1dozA1 ILE 280 H -0.22 0.41 -0.21 -0.55 8.25 7.68 1dozA1 ILE 280 HA -0.27 0.10 0.61 -0.75 4.18 3.87 1dozA1 ILE 280 HB -1.99 0.00 0.08 -0.04 1.89 -0.05 1dozA1 ILE 280 HG12 -0.33 0.14 0.08 -0.04 1.49 1.35 1dozA1 ILE 280 HG13 -0.47 -0.01 -0.23 -0.04 1.21 0.47 1dozA1 ILE 280 HG23 -0.30 -0.00 -0.04 -0.04 0.93 0.55 1dozA1 ILE 280 HD13 -0.39 -0.04 -0.14 -0.04 0.88 0.27 1dozA1 GLY 281 H -0.13 0.29 -0.46 -0.55 8.43 7.58 1dozA1 GLY 281 HA2 -0.05 -0.00 0.29 -0.51 4.01 3.73 1dozA1 GLY 281 HA3 -0.04 0.01 0.43 -0.51 4.01 3.91 1dozA1 ALA 282 H -0.08 0.30 -0.10 -0.55 8.40 7.97 1dozA1 ALA 282 HA 0.09 0.24 0.72 -0.75 4.34 4.63 1dozA1 ALA 282 HB3 0.23 -0.03 -0.21 -0.04 1.41 1.36 1dozA1 SER 283 H 0.11 0.60 0.34 -0.55 8.46 8.96 1dozA1 SER 283 HA -0.03 0.09 0.64 -0.75 4.49 4.44 1dozA1 SER 283 HB2 0.13 -0.01 0.18 -0.04 3.95 4.21 1dozA1 SER 283 HB3 -0.29 0.00 -0.01 -0.04 3.93 3.59 1dozA1 TYR 284 H -0.10 0.17 0.16 -0.55 8.29 7.97 1dozA1 TYR 284 HA 0.07 0.20 0.92 -0.75 4.56 5.00 1dozA1 TYR 284 HB2 -0.08 0.01 -0.03 -0.04 3.06 2.92 1dozA1 TYR 284 HB3 -0.15 -0.00 0.12 -0.04 2.98 2.91 1dozA1 TYR 284 HD2 -0.07 0.00 -0.24 -0.04 7.15 6.80 1dozA1 TYR 284 HE2 -0.42 -0.05 -0.21 -0.04 6.85 6.12 1dozA1 TYR 285 H -0.22 0.60 0.35 -0.55 8.29 8.46 1dozA1 TYR 285 HA -0.10 0.16 0.82 -0.75 4.56 4.69 1dozA1 TYR 285 HB2 -0.15 -0.01 0.03 -0.04 3.06 2.89 1dozA1 TYR 285 HB3 -0.08 -0.03 -0.04 -0.04 2.98 2.79 1dozA1 TYR 285 HD2 -0.07 -0.00 -0.18 -0.04 7.15 6.86 1dozA1 TYR 285 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 1dozA1 ARG 286 H 0.07 0.23 -0.06 -0.55 8.46 8.15 1dozA1 ARG 286 HA 0.06 0.25 0.75 -0.75 4.34 4.64 1dozA1 ARG 286 HB2 -0.21 -0.03 -0.24 -0.04 1.90 1.37 1dozA1 ARG 286 HB3 0.15 -0.04 0.08 -0.04 1.80 1.96 1dozA1 ARG 286 HG2 0.13 0.26 0.10 -0.04 1.67 2.12 1dozA1 ARG 286 HG3 0.14 -0.17 -0.04 -0.04 1.67 1.56 1dozA1 ARG 286 HD2 0.20 0.34 -0.36 -0.04 3.22 3.36 1dozA1 ARG 286 HD3 0.19 -0.10 -0.08 -0.04 3.22 3.18 1dozA1 PRO 287 HA 0.13 0.01 0.40 -0.51 4.44 4.47 1dozA1 PRO 287 HB2 0.47 0.06 -0.14 -0.04 2.28 2.63 1dozA1 PRO 287 HB3 0.13 0.05 -0.01 -0.04 2.02 2.16 1dozA1 PRO 287 HG2 0.23 0.02 -0.15 -0.04 2.03 2.10 1dozA1 PRO 287 HG3 0.12 0.05 -0.08 -0.04 2.03 2.08 1dozA1 PRO 287 HD2 0.20 0.28 0.11 -0.04 3.68 4.24 1dozA1 PRO 287 HD3 0.10 0.05 -0.05 -0.04 3.65 3.71 1dozA1 GLU 288 H 0.06 0.07 0.12 -0.55 8.60 8.31 1dozA1 GLU 288 HA 0.10 -0.03 0.34 -0.75 4.29 3.95 1dozA1 GLU 288 HB2 0.03 -0.02 0.15 -0.04 2.09 2.22 1dozA1 GLU 288 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1dozA1 GLU 288 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1dozA1 GLU 288 HG3 0.03 0.24 -0.07 -0.04 2.34 2.50 1dozA1 MET 289 H 0.11 0.01 0.09 -0.55 8.47 8.13 1dozA1 MET 289 HA 0.22 0.17 0.43 -0.75 4.52 4.59 1dozA1 MET 289 HB2 0.04 -0.13 -0.15 -0.04 2.15 1.88 1dozA1 MET 289 HB3 0.10 -0.02 -0.29 -0.04 2.03 1.78 1dozA1 MET 289 HG2 0.16 0.03 -0.03 -0.04 2.63 2.75 1dozA1 MET 289 HG3 0.12 -0.09 -0.26 -0.04 2.56 2.29 1dozA1 MET 289 HE3 0.39 0.03 -0.15 -0.04 2.10 2.34 1dozA1 PRO 290 HA -0.78 0.03 0.33 -0.51 4.44 3.51 1dozA1 PRO 290 HB2 -1.32 0.13 0.15 -0.04 2.28 1.20 1dozA1 PRO 290 HB3 -1.76 -0.06 0.07 -0.04 2.02 0.24 1dozA1 PRO 290 HG2 -0.33 0.04 0.12 -0.04 2.03 1.82 1dozA1 PRO 290 HG3 -0.89 0.03 0.07 -0.04 2.03 1.20 1dozA1 PRO 290 HD2 0.03 0.02 0.12 -0.04 3.68 3.81 1dozA1 PRO 290 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 1dozA1 ASN 291 H -0.22 0.48 0.02 -0.55 8.53 8.26 1dozA1 ASN 291 HA -0.05 -0.04 0.36 -0.75 4.76 4.28 1dozA1 ASN 291 HB2 -0.04 0.20 -0.15 -0.04 2.88 2.85 1dozA1 ASN 291 HB3 -0.00 -0.12 0.22 -0.04 2.79 2.84 1dozA1 ASN 291 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.88 1dozA1 ASN 291 HD22 -0.00 0.15 -0.11 -0.04 7.74 7.73 1dozA1 ALA 292 H 0.02 0.10 0.15 -0.55 8.40 8.12 1dozA1 ALA 292 HA 0.13 0.24 0.87 -0.75 4.34 4.83 1dozA1 ALA 292 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1dozA1 LYS 293 H 0.00 0.51 -0.13 -0.55 8.42 8.25 1dozA1 LYS 293 HA 0.01 0.12 0.44 -0.75 4.32 4.14 1dozA1 LYS 293 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1dozA1 LYS 293 HB3 0.03 -0.06 0.07 -0.04 1.79 1.80 1dozA1 LYS 293 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 1dozA1 LYS 293 HG3 -0.01 0.17 0.10 -0.04 1.46 1.68 1dozA1 LYS 293 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1dozA1 LYS 293 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1dozA1 LYS 293 HE2 0.14 -0.11 -0.00 -0.04 2.99 2.98 1dozA1 LYS 293 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 1dozA1 PRO 294 HA -0.13 0.08 0.39 -0.51 4.44 4.28 1dozA1 PRO 294 HB2 -0.02 -0.00 0.10 -0.04 2.28 2.31 1dozA1 PRO 294 HB3 -0.08 0.07 0.08 -0.04 2.02 2.06 1dozA1 PRO 294 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 1dozA1 PRO 294 HG3 -0.03 0.09 0.13 -0.04 2.03 2.17 1dozA1 PRO 294 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 1dozA1 PRO 294 HD3 -0.00 0.19 0.26 -0.04 3.65 4.05 1dozA1 GLU 295 H 0.02 0.14 -0.19 -0.55 8.60 8.03 1dozA1 GLU 295 HA 0.01 0.08 0.34 -0.75 4.29 3.97 1dozA1 GLU 295 HB2 0.08 0.03 0.06 -0.04 2.09 2.22 1dozA1 GLU 295 HB3 0.15 -0.01 0.03 -0.04 1.99 2.12 1dozA1 GLU 295 HG2 0.25 0.01 -0.25 -0.04 2.34 2.31 1dozA1 GLU 295 HG3 0.11 -0.01 0.00 -0.04 2.34 2.41 1dozA1 PHE 296 H 0.06 0.24 -0.26 -0.55 8.34 7.83 1dozA1 PHE 296 HA -0.12 0.04 0.46 -0.75 4.62 4.25 1dozA1 PHE 296 HB2 -0.44 -0.02 0.05 -0.04 3.15 2.69 1dozA1 PHE 296 HB3 -0.19 0.19 -0.00 -0.04 3.06 3.02 1dozA1 PHE 296 HD2 -0.05 0.10 -0.03 -0.04 7.28 7.25 1dozA1 PHE 296 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1dozA1 PHE 296 HZ 0.09 -0.05 -0.08 -0.04 7.32 7.24 1dozA1 ILE 297 H -0.07 0.55 -0.15 -0.55 8.25 8.03 1dozA1 ILE 297 HA -0.39 -0.00 0.33 -0.75 4.18 3.36 1dozA1 ILE 297 HB -0.24 0.08 0.01 -0.04 1.89 1.71 1dozA1 ILE 297 HG12 -0.03 0.14 -0.30 -0.04 1.49 1.27 1dozA1 ILE 297 HG13 -0.06 0.04 -0.15 -0.04 1.21 1.00 1dozA1 ILE 297 HG23 -0.17 -0.01 -0.24 -0.04 0.93 0.47 1dozA1 ILE 297 HD13 -0.09 -0.04 -0.03 -0.04 0.88 0.68 1dozA1 ASP 298 H -0.19 0.61 -0.25 -0.55 8.40 8.02 1dozA1 ASP 298 HA 0.03 0.04 0.41 -0.75 4.63 4.36 1dozA1 ASP 298 HB2 -0.12 0.04 0.06 -0.04 2.71 2.65 1dozA1 ASP 298 HB3 -0.02 0.09 0.04 -0.04 2.70 2.76 1dozA1 ALA 299 H -0.12 0.40 -0.30 -0.55 8.40 7.83 1dozA1 ALA 299 HA -0.02 -0.03 0.41 -0.75 4.34 3.95 1dozA1 ALA 299 HB3 0.05 0.04 -0.01 -0.04 1.41 1.44 1dozA1 LEU 300 H -0.52 0.62 -0.12 -0.55 8.37 7.80 1dozA1 LEU 300 HA -0.66 -0.02 0.37 -0.75 4.35 3.28 1dozA1 LEU 300 HB2 -0.55 0.14 0.10 -0.04 1.64 1.29 1dozA1 LEU 300 HB3 -0.57 -0.05 -0.04 -0.04 1.64 0.93 1dozA1 LEU 300 HG -1.63 0.17 -0.04 -0.04 1.64 0.10 1dozA1 LEU 300 HD13 -0.68 -0.01 -0.11 -0.04 0.93 0.09 1dozA1 LEU 300 HD23 -1.56 -0.03 -0.09 -0.04 0.89 -0.83 1dozA1 ALA 301 H -0.20 0.56 -0.21 -0.55 8.40 8.00 1dozA1 ALA 301 HA -0.20 0.01 0.34 -0.75 4.34 3.74 1dozA1 ALA 301 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1dozA1 THR 302 H -0.09 0.53 -0.25 -0.55 8.28 7.92 1dozA1 THR 302 HA -0.04 0.04 0.43 -0.75 4.39 4.06 1dozA1 THR 302 HB -0.04 0.10 0.17 -0.04 4.32 4.52 1dozA1 THR 302 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.08 1dozA1 VAL 303 H -0.15 0.48 -0.18 -0.55 8.24 7.84 1dozA1 VAL 303 HA -0.03 -0.01 0.45 -0.75 4.13 3.79 1dozA1 VAL 303 HB -0.32 0.17 0.15 -0.04 2.12 2.07 1dozA1 VAL 303 HG13 -0.06 -0.03 -0.09 -0.04 0.97 0.75 1dozA1 VAL 303 HG23 -0.11 0.07 0.08 -0.04 0.95 0.95 1dozA1 VAL 304 H -0.18 0.58 -0.18 -0.55 8.24 7.91 1dozA1 VAL 304 HA -0.08 -0.00 0.39 -0.75 4.13 3.68 1dozA1 VAL 304 HB -0.23 0.13 0.12 -0.04 2.12 2.11 1dozA1 VAL 304 HG13 -0.20 -0.01 -0.18 -0.04 0.97 0.53 1dozA1 VAL 304 HG23 -0.22 0.01 -0.08 -0.04 0.95 0.62 1dozA1 LEU 305 H -0.08 0.62 -0.05 -0.55 8.37 8.32 1dozA1 LEU 305 HA 0.03 0.01 0.36 -0.75 4.35 4.00 1dozA1 LEU 305 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 1dozA1 LEU 305 HB3 0.01 -0.12 0.02 -0.04 1.64 1.51 1dozA1 LEU 305 HG -0.06 0.13 0.06 -0.04 1.64 1.72 1dozA1 LEU 305 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1dozA1 LEU 305 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.89 1dozA1 LYS 306 H -0.02 0.57 -0.22 -0.55 8.42 8.20 1dozA1 LYS 306 HA 0.01 0.13 0.39 -0.75 4.32 4.09 1dozA1 LYS 306 HB2 0.00 0.08 0.17 -0.04 1.87 2.08 1dozA1 LYS 306 HB3 0.01 -0.08 0.01 -0.04 1.79 1.70 1dozA1 LYS 306 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 1dozA1 LYS 306 HG3 -0.00 0.13 0.07 -0.04 1.46 1.62 1dozA1 LYS 306 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 1dozA1 LYS 306 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 1dozA1 LYS 306 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1dozA1 LYS 306 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1dozA1 LYS 307 H 0.00 0.46 -0.25 -0.55 8.42 8.07 1dozA1 LYS 307 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 1dozA1 LYS 307 HB2 0.03 -0.01 0.13 -0.04 1.87 1.97 1dozA1 LYS 307 HB3 0.02 0.16 0.10 -0.04 1.79 2.03 1dozA1 LYS 307 HG2 0.04 -0.05 -0.16 -0.04 1.46 1.25 1dozA1 LYS 307 HG3 0.04 0.02 -0.09 -0.04 1.46 1.39 1dozA1 LYS 307 HD2 0.04 0.02 0.07 -0.04 1.69 1.78 1dozA1 LYS 307 HD3 0.06 -0.11 0.01 -0.04 1.68 1.60 1dozA1 LYS 307 HE2 0.06 0.06 -0.31 -0.04 2.99 2.75 1dozA1 LYS 307 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1dozA1 LEU 308 H 0.03 0.32 -0.44 -0.55 8.37 7.73 1dozA1 LEU 308 HA 0.03 0.11 0.73 -0.75 4.35 4.47 1dozA1 LEU 308 HB2 0.06 0.03 0.03 -0.04 1.64 1.73 1dozA1 LEU 308 HB3 0.05 -0.04 0.10 -0.04 1.64 1.71 1dozA1 LEU 308 HG 0.07 0.13 -0.06 -0.04 1.64 1.73 1dozA1 LEU 308 HD13 0.21 -0.03 -0.11 -0.04 0.93 0.96 1dozA1 LEU 308 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.82 1dozA1 GLY 309 H 0.02 0.44 -0.46 -0.55 8.43 7.88 1dozA1 GLY 309 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1dozA1 GLY 309 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 1dozA1 ARG 310 H 0.02 0.64 -0.20 -0.55 8.46 8.37 1dozA1 ARG 310 HA 0.01 0.22 0.70 -0.75 4.34 4.52 1dozA1 ARG 310 HB2 0.03 -0.01 0.01 -0.04 1.90 1.89 1dozA1 ARG 310 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1dozA1 ARG 310 HG2 0.03 0.21 -0.37 -0.04 1.67 1.49 1dozA1 ARG 310 HG3 0.04 -0.06 -0.09 -0.04 1.67 1.52 1dozA1 ARG 310 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.07 1dozA1 ARG 310 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11