============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 10 0.840 -17.446 16.048 65.984 -99.200 -91.000 TYR 49 0.840 -27.067 26.543 62.894 -99.200 -91.000 TYR 52 0.840 -30.112 29.364 69.208 -99.200 -91.000 TYR 53 0.840 -31.683 23.906 66.988 -99.200 -91.000 TYR 71 0.840 -29.510 0.975 73.863 -99.200 -91.000 TYR 85 0.840 -8.983 0.121 57.198 -99.200 -91.000 TYR 91 0.840 -14.718 -5.621 56.272 -99.200 -91.000 PHE 92 1.000 -15.468 1.441 58.222 -99.200 -91.000 HIS 96 0.900 -16.398 0.192 69.999 -99.200 -91.000 HIS 110 0.900 -41.237 -1.986 71.402 -99.200 -91.000 PHE 123 1.000 -22.297 -4.268 60.537 -99.200 -91.000 PHE 131 1.000 -26.812 -9.569 66.590 -99.200 -91.000 PHE 138 1.000 -25.935 3.086 56.347 -99.200 -91.000 PHE 142 1.000 -25.507 11.015 52.805 -99.200 -91.000 TYR 150 0.840 -25.969 24.931 57.867 -99.200 -91.000 TYR 154 0.840 -30.781 25.115 57.149 -99.200 -91.000 PHE 177 1.000 -34.116 7.866 61.275 -99.200 -91.000 PHE 206 1.000 -19.009 2.920 45.214 -99.200 -91.000 TYR 210 0.840 -16.706 12.844 42.899 -99.200 -91.000 TYR 217 0.840 -7.343 15.738 38.971 -99.200 -91.000 PHE 218 1.000 -9.484 20.441 42.236 -99.200 -91.000 TYR 224 0.840 2.796 19.255 36.322 -99.200 -91.000 HIS 233 0.900 -5.781 32.077 42.758 -99.200 -91.000 TYR 241 0.840 -13.485 31.276 36.718 -99.200 -91.000 HIS 248 0.900 -17.767 21.842 44.280 -99.200 -91.000 TYR 249 0.840 -14.562 18.530 49.832 -99.200 -91.000 PHE 254 1.000 1.130 20.584 54.819 -99.200 -91.000 TYR 256 0.840 -7.925 11.187 51.359 -99.200 -91.000 TYR 259 0.840 -14.156 8.238 63.160 -99.200 -91.000 TYR 272 0.840 -14.688 -1.287 44.210 -99.200 -91.000 TYR 293 0.840 5.981 17.204 46.254 -99.200 -91.000 TYR 315 0.840 -0.782 28.832 63.182 -99.200 -91.000 PHE 326 1.000 -5.938 18.012 68.097 -99.200 -91.000 TYR 348 0.840 -0.020 28.630 68.781 -99.200 -91.000 PHE 370 1.000 4.979 27.520 66.118 -99.200 -91.000 TYR 382 0.840 -0.768 32.916 56.200 -99.200 -91.000 TYR 394 0.840 5.865 23.605 52.064 -99.200 -91.000 PHE 399 1.000 -8.955 28.525 45.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dliA1 MET 1 HA 0.03 -0.07 0.22 -0.75 4.52 3.94 1dliA1 MET 1 HB2 0.03 0.02 0.03 -0.04 2.15 2.20 1dliA1 MET 1 HB3 0.04 -0.02 -0.05 -0.04 2.03 1.96 1dliA1 MET 1 HG2 0.05 0.02 -0.16 -0.04 2.63 2.50 1dliA1 MET 1 HG3 0.04 -0.01 0.01 -0.04 2.56 2.56 1dliA1 MET 1 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 1dliA1 LYS 2 H 0.04 0.11 0.13 -0.55 8.42 8.15 1dliA1 LYS 2 HA 0.03 0.36 1.04 -0.75 4.32 5.00 1dliA1 LYS 2 HB2 0.05 -0.01 0.21 -0.04 1.87 2.07 1dliA1 LYS 2 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 1dliA1 LYS 2 HG2 0.02 0.06 0.00 -0.04 1.46 1.50 1dliA1 LYS 2 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.36 1dliA1 LYS 2 HD2 0.03 0.13 0.04 -0.04 1.69 1.84 1dliA1 LYS 2 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1dliA1 LYS 2 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1dliA1 LYS 2 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1dliA1 ILE 3 H 0.04 0.59 0.15 -0.55 8.25 8.48 1dliA1 ILE 3 HA 0.04 0.12 1.08 -0.75 4.18 4.67 1dliA1 ILE 3 HB 0.05 0.02 -0.07 -0.04 1.89 1.85 1dliA1 ILE 3 HG12 0.07 -0.05 -0.18 -0.04 1.49 1.30 1dliA1 ILE 3 HG13 0.05 -0.05 -0.61 -0.04 1.21 0.56 1dliA1 ILE 3 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.66 1dliA1 ILE 3 HD13 0.08 0.02 -0.15 -0.04 0.88 0.79 1dliA1 ALA 4 H 0.05 0.55 0.39 -0.55 8.40 8.85 1dliA1 ALA 4 HA 0.06 0.32 1.01 -0.75 4.34 4.98 1dliA1 ALA 4 HB3 0.17 0.00 -0.02 -0.04 1.41 1.52 1dliA1 VAL 5 H 0.06 0.70 0.38 -0.55 8.24 8.84 1dliA1 VAL 5 HA 0.04 0.23 1.14 -0.75 4.13 4.78 1dliA1 VAL 5 HB 0.04 -0.06 0.13 -0.04 2.12 2.18 1dliA1 VAL 5 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 1dliA1 VAL 5 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 1dliA1 ALA 6 H 0.05 0.77 0.34 -0.55 8.40 9.00 1dliA1 ALA 6 HA 0.13 0.10 0.78 -0.75 4.34 4.60 1dliA1 ALA 6 HB3 0.09 -0.03 0.13 -0.04 1.41 1.56 1dliA1 GLY 7 H 0.04 0.73 0.29 -0.55 8.43 8.94 1dliA1 GLY 7 HA2 -0.00 -0.12 0.42 -0.51 4.01 3.80 1dliA1 GLY 7 HA3 0.01 0.19 0.77 -0.51 4.01 4.47 1dliA1 SER 8 H -0.03 0.07 0.11 -0.55 8.46 8.06 1dliA1 SER 8 HA -0.02 0.31 0.83 -0.75 4.49 4.86 1dliA1 SER 8 HB2 -0.02 0.08 -0.20 -0.04 3.95 3.76 1dliA1 SER 8 HB3 -0.04 -0.11 0.04 -0.04 3.93 3.78 1dliA1 GLY 9 H -0.04 0.08 -0.19 -0.55 8.43 7.73 1dliA1 GLY 9 HA2 -0.21 0.26 0.62 -0.51 4.01 4.17 1dliA1 GLY 9 HA3 -0.09 -0.01 0.34 -0.51 4.01 3.74 1dliA1 TYR 10 H -0.19 0.14 0.10 -0.55 8.29 7.79 1dliA1 TYR 10 HA 0.01 0.09 0.31 -0.75 4.56 4.21 1dliA1 TYR 10 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 1dliA1 TYR 10 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 1dliA1 TYR 10 HD2 -0.00 -0.02 0.07 -0.04 7.15 7.17 1dliA1 TYR 10 HE2 -0.04 0.06 0.05 -0.04 6.85 6.88 1dliA1 VAL 11 H 0.14 0.03 -0.22 -0.55 8.24 7.64 1dliA1 VAL 11 HA 0.07 0.15 0.36 -0.75 4.13 3.96 1dliA1 VAL 11 HB 0.06 -0.02 0.03 -0.04 2.12 2.16 1dliA1 VAL 11 HG13 0.03 0.05 -0.17 -0.04 0.97 0.83 1dliA1 VAL 11 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.94 1dliA1 GLY 12 H 0.03 -0.04 -0.20 -0.55 8.43 7.68 1dliA1 GLY 12 HA2 0.03 0.06 0.23 -0.51 4.01 3.82 1dliA1 GLY 12 HA3 0.01 0.31 0.14 -0.51 4.01 3.97 1dliA1 LEU 13 H -0.00 0.66 -0.43 -0.55 8.37 8.05 1dliA1 LEU 13 HA 0.00 0.11 0.32 -0.75 4.35 4.03 1dliA1 LEU 13 HB2 -0.04 0.08 -0.17 -0.04 1.64 1.47 1dliA1 LEU 13 HB3 -0.02 -0.09 -0.11 -0.04 1.64 1.38 1dliA1 LEU 13 HG 0.00 -0.02 -0.18 -0.04 1.64 1.40 1dliA1 LEU 13 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1dliA1 LEU 13 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 1dliA1 SER 14 H 0.03 0.41 -0.17 -0.55 8.46 8.18 1dliA1 SER 14 HA 0.00 0.01 0.39 -0.75 4.49 4.13 1dliA1 SER 14 HB2 -0.00 -0.03 -0.24 -0.04 3.95 3.64 1dliA1 SER 14 HB3 0.05 -0.21 -0.12 -0.04 3.93 3.61 1dliA1 LEU 15 H 0.02 0.50 -0.23 -0.55 8.37 8.12 1dliA1 LEU 15 HA 0.01 0.08 0.36 -0.75 4.35 4.05 1dliA1 LEU 15 HB2 0.04 0.03 0.01 -0.04 1.64 1.69 1dliA1 LEU 15 HB3 0.08 0.02 -0.11 -0.04 1.64 1.59 1dliA1 LEU 15 HG 0.03 0.04 0.00 -0.04 1.64 1.68 1dliA1 LEU 15 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 1dliA1 LEU 15 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1dliA1 GLY 16 H 0.03 0.48 -0.23 -0.55 8.43 8.16 1dliA1 GLY 16 HA2 0.04 0.02 0.24 -0.51 4.01 3.80 1dliA1 GLY 16 HA3 0.03 0.03 0.20 -0.51 4.01 3.76 1dliA1 VAL 17 H 0.02 0.52 -0.24 -0.55 8.24 7.98 1dliA1 VAL 17 HA 0.05 0.09 0.43 -0.75 4.13 3.95 1dliA1 VAL 17 HB -0.00 -0.04 0.10 -0.04 2.12 2.14 1dliA1 VAL 17 HG13 0.10 0.01 -0.21 -0.04 0.97 0.82 1dliA1 VAL 17 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1dliA1 LEU 18 H -0.02 0.58 -0.10 -0.55 8.37 8.29 1dliA1 LEU 18 HA -0.02 -0.01 0.28 -0.75 4.35 3.85 1dliA1 LEU 18 HB2 -0.07 -0.07 0.10 -0.04 1.64 1.55 1dliA1 LEU 18 HB3 -0.02 0.07 0.15 -0.04 1.64 1.80 1dliA1 LEU 18 HG -0.04 0.05 -0.29 -0.04 1.64 1.31 1dliA1 LEU 18 HD13 -0.10 -0.00 -0.16 -0.04 0.93 0.63 1dliA1 LEU 18 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.67 1dliA1 LEU 19 H 0.02 0.56 -0.31 -0.55 8.37 8.10 1dliA1 LEU 19 HA 0.01 0.14 0.63 -0.75 4.35 4.38 1dliA1 LEU 19 HB2 0.05 0.04 -0.05 -0.04 1.64 1.64 1dliA1 LEU 19 HB3 0.05 -0.05 0.00 -0.04 1.64 1.60 1dliA1 LEU 19 HG 0.02 0.03 -0.09 -0.04 1.64 1.56 1dliA1 LEU 19 HD13 0.17 -0.04 -0.18 -0.04 0.93 0.84 1dliA1 LEU 19 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1dliA1 SER 20 H 0.05 0.47 -0.39 -0.55 8.46 8.04 1dliA1 SER 20 HA 0.03 0.22 0.59 -0.75 4.49 4.58 1dliA1 SER 20 HB2 0.03 -0.13 -0.19 -0.04 3.95 3.61 1dliA1 SER 20 HB3 0.04 0.08 0.04 -0.04 3.93 4.05 1dliA1 LEU 21 H 0.05 0.21 -0.41 -0.55 8.37 7.68 1dliA1 LEU 21 HA 0.04 0.19 0.62 -0.75 4.35 4.44 1dliA1 LEU 21 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 1dliA1 LEU 21 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 1dliA1 LEU 21 HG 0.14 -0.00 -0.04 -0.04 1.64 1.70 1dliA1 LEU 21 HD13 0.24 0.05 0.05 -0.04 0.93 1.24 1dliA1 LEU 21 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 1dliA1 GLN 22 H 0.02 0.12 -0.09 -0.55 8.47 7.99 1dliA1 GLN 22 HA 0.01 0.20 0.88 -0.75 4.36 4.70 1dliA1 GLN 22 HB2 0.01 0.01 0.00 -0.04 2.15 2.13 1dliA1 GLN 22 HB3 0.01 -0.04 0.15 -0.04 2.02 2.10 1dliA1 GLN 22 HG2 0.01 -0.05 -0.30 -0.04 2.40 2.03 1dliA1 GLN 22 HG3 0.00 -0.03 -0.05 -0.04 2.39 2.27 1dliA1 GLN 22 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1dliA1 GLN 22 HE22 0.01 -0.06 -0.07 -0.04 7.69 7.53 1dliA1 ASN 23 H 0.02 0.12 0.00 -0.55 8.53 8.13 1dliA1 ASN 23 HA 0.02 0.25 0.88 -0.75 4.76 5.16 1dliA1 ASN 23 HB2 0.03 0.46 0.15 -0.04 2.88 3.48 1dliA1 ASN 23 HB3 0.04 -0.03 0.05 -0.04 2.79 2.81 1dliA1 ASN 23 HD21 0.02 -0.10 -0.04 -0.04 7.03 6.87 1dliA1 ASN 23 HD22 0.03 0.20 0.12 -0.04 7.74 8.05 1dliA1 GLU 24 H 0.03 0.87 0.31 -0.55 8.60 9.26 1dliA1 GLU 24 HA 0.02 0.17 0.81 -0.75 4.29 4.53 1dliA1 GLU 24 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 1dliA1 GLU 24 HB3 0.02 -0.13 0.23 -0.04 1.99 2.07 1dliA1 GLU 24 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 1dliA1 GLU 24 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 1dliA1 VAL 25 H 0.02 0.69 0.31 -0.55 8.24 8.72 1dliA1 VAL 25 HA 0.03 0.28 0.89 -0.75 4.13 4.57 1dliA1 VAL 25 HB 0.03 0.08 0.13 -0.04 2.12 2.32 1dliA1 VAL 25 HG13 0.03 -0.06 -0.22 -0.04 0.97 0.69 1dliA1 VAL 25 HG23 0.04 0.02 -0.31 -0.04 0.95 0.66 1dliA1 THR 26 H 0.03 0.62 0.42 -0.55 8.28 8.80 1dliA1 THR 26 HA 0.01 0.31 1.07 -0.75 4.39 5.03 1dliA1 THR 26 HB 0.01 -0.03 0.09 -0.04 4.32 4.36 1dliA1 THR 26 HG23 -0.02 -0.04 -0.28 -0.04 1.22 0.84 1dliA1 ILE 27 H 0.00 0.62 0.32 -0.55 8.25 8.64 1dliA1 ILE 27 HA 0.02 0.18 0.98 -0.75 4.18 4.61 1dliA1 ILE 27 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 1dliA1 ILE 27 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 1dliA1 ILE 27 HG13 0.02 0.06 -0.16 -0.04 1.21 1.09 1dliA1 ILE 27 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.60 1dliA1 ILE 27 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1dliA1 VAL 28 H 0.03 0.71 0.40 -0.55 8.24 8.82 1dliA1 VAL 28 HA -0.03 0.39 1.10 -0.75 4.13 4.83 1dliA1 VAL 28 HB 0.05 -0.07 0.08 -0.04 2.12 2.14 1dliA1 VAL 28 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.62 1dliA1 VAL 28 HG23 -0.16 0.03 -0.31 -0.04 0.95 0.46 1dliA1 ASP 29 H -0.03 0.61 0.35 -0.55 8.40 8.79 1dliA1 ASP 29 HA -0.01 0.07 0.72 -0.75 4.63 4.66 1dliA1 ASP 29 HB2 -0.02 0.09 -0.28 -0.04 2.71 2.46 1dliA1 ASP 29 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.64 1dliA1 ILE 30 H -0.02 0.12 0.12 -0.55 8.25 7.92 1dliA1 ILE 30 HA -0.01 0.27 0.89 -0.75 4.18 4.57 1dliA1 ILE 30 HB 0.00 0.06 0.23 -0.04 1.89 2.14 1dliA1 ILE 30 HG12 -0.02 -0.10 0.08 -0.04 1.49 1.40 1dliA1 ILE 30 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.02 1dliA1 ILE 30 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1dliA1 ILE 30 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1dliA1 LEU 31 H -0.03 0.10 -0.29 -0.55 8.37 7.61 1dliA1 LEU 31 HA -0.02 0.31 0.86 -0.75 4.35 4.75 1dliA1 LEU 31 HB2 -0.04 -0.09 0.15 -0.04 1.64 1.62 1dliA1 LEU 31 HB3 -0.03 0.01 0.06 -0.04 1.64 1.63 1dliA1 LEU 31 HG -0.04 -0.12 -0.18 -0.04 1.64 1.25 1dliA1 LEU 31 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 1dliA1 LEU 31 HD23 -0.03 0.09 0.03 -0.04 0.89 0.93 1dliA1 PRO 32 HA -0.02 0.06 0.39 -0.51 4.44 4.36 1dliA1 PRO 32 HB2 -0.01 0.04 0.07 -0.04 2.28 2.33 1dliA1 PRO 32 HB3 -0.01 0.10 0.06 -0.04 2.02 2.12 1dliA1 PRO 32 HG2 -0.01 0.11 0.06 -0.04 2.03 2.15 1dliA1 PRO 32 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1dliA1 PRO 32 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 1dliA1 PRO 32 HD3 -0.01 0.26 0.00 -0.04 3.65 3.85 1dliA1 SER 33 H -0.02 0.14 -0.16 -0.55 8.46 7.87 1dliA1 SER 33 HA -0.02 0.12 0.33 -0.75 4.49 4.18 1dliA1 SER 33 HB2 -0.03 0.09 -0.03 -0.04 3.95 3.94 1dliA1 SER 33 HB3 -0.02 0.06 0.07 -0.04 3.93 4.00 1dliA1 LYS 34 H -0.03 0.09 -0.31 -0.55 8.42 7.61 1dliA1 LYS 34 HA -0.04 0.12 0.44 -0.75 4.32 4.08 1dliA1 LYS 34 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 1dliA1 LYS 34 HB3 -0.05 0.04 0.00 -0.04 1.79 1.75 1dliA1 LYS 34 HG2 -0.06 0.07 0.01 -0.04 1.46 1.45 1dliA1 LYS 34 HG3 -0.05 -0.07 0.02 -0.04 1.46 1.32 1dliA1 LYS 34 HD2 -0.07 -0.13 -0.01 -0.04 1.69 1.44 1dliA1 LYS 34 HD3 -0.08 0.16 -0.01 -0.04 1.68 1.70 1dliA1 LYS 34 HE2 -0.10 0.11 -0.00 -0.04 2.99 2.96 1dliA1 LYS 34 HE3 -0.08 -0.02 -0.00 -0.04 2.99 2.84 1dliA1 VAL 35 H -0.03 0.30 -0.13 -0.55 8.24 7.84 1dliA1 VAL 35 HA -0.02 0.03 0.38 -0.75 4.13 3.76 1dliA1 VAL 35 HB -0.02 0.07 0.07 -0.04 2.12 2.20 1dliA1 VAL 35 HG13 -0.02 -0.04 -0.34 -0.04 0.97 0.53 1dliA1 VAL 35 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.72 1dliA1 ASP 36 H -0.02 0.70 -0.03 -0.55 8.40 8.51 1dliA1 ASP 36 HA -0.01 0.04 0.33 -0.75 4.63 4.23 1dliA1 ASP 36 HB2 -0.02 0.04 0.07 -0.04 2.71 2.77 1dliA1 ASP 36 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.64 1dliA1 LYS 37 H -0.02 0.38 -0.33 -0.55 8.42 7.89 1dliA1 LYS 37 HA -0.01 0.04 0.37 -0.75 4.32 3.96 1dliA1 LYS 37 HB2 -0.03 0.01 0.13 -0.04 1.87 1.94 1dliA1 LYS 37 HB3 -0.02 0.07 -0.19 -0.04 1.79 1.61 1dliA1 LYS 37 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.32 1dliA1 LYS 37 HG3 -0.02 0.21 0.04 -0.04 1.46 1.65 1dliA1 LYS 37 HD2 -0.03 -0.09 -0.13 -0.04 1.69 1.39 1dliA1 LYS 37 HD3 -0.02 0.03 -0.21 -0.04 1.68 1.43 1dliA1 LYS 37 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 1dliA1 LYS 37 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1dliA1 ILE 38 H -0.02 0.43 -0.08 -0.55 8.25 8.04 1dliA1 ILE 38 HA -0.01 0.11 0.46 -0.75 4.18 3.99 1dliA1 ILE 38 HB -0.01 0.02 0.19 -0.04 1.89 2.04 1dliA1 ILE 38 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.40 1dliA1 ILE 38 HG13 -0.02 0.05 0.10 -0.04 1.21 1.30 1dliA1 ILE 38 HG23 -0.00 -0.01 -0.27 -0.04 0.93 0.61 1dliA1 ILE 38 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 1dliA1 ASN 39 H -0.01 0.58 -0.02 -0.55 8.53 8.53 1dliA1 ASN 39 HA -0.01 0.06 0.45 -0.75 4.76 4.51 1dliA1 ASN 39 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 1dliA1 ASN 39 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 1dliA1 ASN 39 HD21 -0.02 0.38 0.05 -0.04 7.03 7.41 1dliA1 ASN 39 HD22 -0.01 -0.02 -0.15 -0.04 7.74 7.52 1dliA1 ASN 40 H -0.01 0.19 -0.81 -0.55 8.53 7.35 1dliA1 ASN 40 HA -0.01 0.17 0.90 -0.75 4.76 5.06 1dliA1 ASN 40 HB2 -0.01 0.08 0.09 -0.04 2.88 3.00 1dliA1 ASN 40 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.80 1dliA1 ASN 40 HD21 -0.01 -0.15 -0.04 -0.04 7.03 6.79 1dliA1 ASN 40 HD22 -0.01 0.60 0.05 -0.04 7.74 8.34 1dliA1 GLY 41 H -0.01 0.48 -0.08 -0.55 8.43 8.28 1dliA1 GLY 41 HA2 -0.01 0.04 0.32 -0.51 4.01 3.86 1dliA1 GLY 41 HA3 -0.01 0.15 0.59 -0.51 4.01 4.23 1dliA1 LEU 42 H -0.01 0.74 0.12 -0.55 8.37 8.68 1dliA1 LEU 42 HA -0.00 0.20 1.06 -0.75 4.35 4.85 1dliA1 LEU 42 HB2 -0.01 -0.00 -0.01 -0.04 1.64 1.58 1dliA1 LEU 42 HB3 -0.01 -0.05 -0.13 -0.04 1.64 1.40 1dliA1 LEU 42 HG -0.01 0.12 -0.26 -0.04 1.64 1.45 1dliA1 LEU 42 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.77 1dliA1 LEU 42 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.81 1dliA1 SER 43 H 0.00 0.15 0.08 -0.55 8.46 8.15 1dliA1 SER 43 HA -0.01 0.19 0.59 -0.75 4.49 4.50 1dliA1 SER 43 HB2 0.02 0.03 -0.07 -0.04 3.95 3.89 1dliA1 SER 43 HB3 0.01 -0.00 0.15 -0.04 3.93 4.05 1dliA1 PRO 44 HA -0.05 0.14 0.42 -0.51 4.44 4.43 1dliA1 PRO 44 HB2 -0.11 -0.03 0.02 -0.04 2.28 2.12 1dliA1 PRO 44 HB3 -0.07 -0.04 0.09 -0.04 2.02 1.96 1dliA1 PRO 44 HG2 -0.06 -0.00 0.10 -0.04 2.03 2.03 1dliA1 PRO 44 HG3 -0.04 0.11 0.05 -0.04 2.03 2.11 1dliA1 PRO 44 HD2 -0.06 0.04 0.14 -0.04 3.68 3.75 1dliA1 PRO 44 HD3 -0.03 0.37 0.28 -0.04 3.65 4.23 1dliA1 ILE 45 H -0.06 0.16 -0.75 -0.55 8.25 7.04 1dliA1 ILE 45 HA -0.09 0.18 0.69 -0.75 4.18 4.20 1dliA1 ILE 45 HB -0.14 -0.02 -0.09 -0.04 1.89 1.59 1dliA1 ILE 45 HG12 -0.19 0.07 -0.22 -0.04 1.49 1.11 1dliA1 ILE 45 HG13 -0.07 0.01 -0.17 -0.04 1.21 0.94 1dliA1 ILE 45 HG23 -0.62 -0.01 -0.11 -0.04 0.93 0.15 1dliA1 ILE 45 HD13 -0.21 -0.04 -0.19 -0.04 0.88 0.40 1dliA1 GLN 46 H 0.03 0.12 0.10 -0.55 8.47 8.18 1dliA1 GLN 46 HA 0.03 0.14 0.50 -0.75 4.36 4.28 1dliA1 GLN 46 HB2 0.05 -0.09 0.20 -0.04 2.15 2.27 1dliA1 GLN 46 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1dliA1 GLN 46 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 1dliA1 GLN 46 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1dliA1 GLN 46 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1dliA1 GLN 46 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 1dliA1 ASP 47 H 0.07 0.32 0.11 -0.55 8.40 8.35 1dliA1 ASP 47 HA 0.11 0.08 0.49 -0.75 4.63 4.55 1dliA1 ASP 47 HB2 0.14 0.12 -0.18 -0.04 2.71 2.74 1dliA1 ASP 47 HB3 0.10 0.05 0.06 -0.04 2.70 2.87 1dliA1 GLU 48 H 0.12 0.26 0.12 -0.55 8.60 8.56 1dliA1 GLU 48 HA 0.08 0.13 0.41 -0.75 4.29 4.16 1dliA1 GLU 48 HB2 0.10 0.04 0.20 -0.04 2.09 2.39 1dliA1 GLU 48 HB3 0.21 -0.03 0.14 -0.04 1.99 2.27 1dliA1 GLU 48 HG2 -0.03 0.04 0.00 -0.04 2.34 2.31 1dliA1 GLU 48 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 1dliA1 TYR 49 H 0.43 0.01 -0.09 -0.55 8.29 8.09 1dliA1 TYR 49 HA 0.24 0.22 0.47 -0.75 4.56 4.74 1dliA1 TYR 49 HB2 0.09 -0.27 0.06 -0.04 3.06 2.91 1dliA1 TYR 49 HB3 -0.03 0.15 -0.10 -0.04 2.98 2.96 1dliA1 TYR 49 HD2 0.16 -0.03 -0.00 -0.04 7.15 7.24 1dliA1 TYR 49 HE2 0.19 0.07 -0.01 -0.04 6.85 7.05 1dliA1 ILE 50 H 0.18 -0.07 -0.18 -0.55 8.25 7.62 1dliA1 ILE 50 HA 0.08 0.14 0.37 -0.75 4.18 4.02 1dliA1 ILE 50 HB 0.08 0.01 0.08 -0.04 1.89 2.02 1dliA1 ILE 50 HG12 0.03 0.15 -0.06 -0.04 1.49 1.56 1dliA1 ILE 50 HG13 0.08 -0.26 0.02 -0.04 1.21 1.01 1dliA1 ILE 50 HG23 0.04 0.04 -0.21 -0.04 0.93 0.76 1dliA1 ILE 50 HD13 0.05 0.00 -0.12 -0.04 0.88 0.77 1dliA1 GLU 51 H 0.12 0.57 -0.10 -0.55 8.60 8.65 1dliA1 GLU 51 HA 0.06 0.04 0.39 -0.75 4.29 4.02 1dliA1 GLU 51 HB2 0.10 0.08 0.17 -0.04 2.09 2.40 1dliA1 GLU 51 HB3 0.07 0.05 0.00 -0.04 1.99 2.06 1dliA1 GLU 51 HG2 0.04 0.03 0.08 -0.04 2.34 2.45 1dliA1 GLU 51 HG3 0.05 -0.06 0.12 -0.04 2.34 2.41 1dliA1 TYR 52 H 0.23 0.43 -0.11 -0.55 8.29 8.30 1dliA1 TYR 52 HA 0.02 0.06 0.46 -0.75 4.56 4.35 1dliA1 TYR 52 HB2 -0.03 -0.03 0.13 -0.04 3.06 3.09 1dliA1 TYR 52 HB3 0.07 0.01 0.17 -0.04 2.98 3.19 1dliA1 TYR 52 HD2 0.04 0.00 -0.09 -0.04 7.15 7.07 1dliA1 TYR 52 HE2 -0.14 0.02 -0.06 -0.04 6.85 6.63 1dliA1 TYR 53 H 0.40 0.47 -0.19 -0.55 8.29 8.41 1dliA1 TYR 53 HA -0.10 0.03 0.36 -0.75 4.56 4.09 1dliA1 TYR 53 HB2 0.10 0.00 0.14 -0.04 3.06 3.26 1dliA1 TYR 53 HB3 0.04 0.04 -0.08 -0.04 2.98 2.94 1dliA1 TYR 53 HD2 0.21 0.05 -0.06 -0.04 7.15 7.32 1dliA1 TYR 53 HE2 0.19 0.02 -0.05 -0.04 6.85 6.98 1dliA1 LEU 54 H 0.09 0.46 -0.11 -0.55 8.37 8.27 1dliA1 LEU 54 HA 0.02 0.04 0.36 -0.75 4.35 4.02 1dliA1 LEU 54 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 1dliA1 LEU 54 HB3 0.01 0.05 -0.07 -0.04 1.64 1.59 1dliA1 LEU 54 HG 0.06 -0.00 -0.03 -0.04 1.64 1.62 1dliA1 LEU 54 HD13 0.02 -0.07 -0.42 -0.04 0.93 0.42 1dliA1 LEU 54 HD23 0.03 0.00 -0.06 -0.04 0.89 0.81 1dliA1 LYS 55 H -0.08 0.18 -0.34 -0.55 8.42 7.62 1dliA1 LYS 55 HA -0.07 0.16 0.77 -0.75 4.32 4.43 1dliA1 LYS 55 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1dliA1 LYS 55 HB3 -0.11 0.05 0.20 -0.04 1.79 1.90 1dliA1 LYS 55 HG2 -0.13 0.02 -0.29 -0.04 1.46 1.02 1dliA1 LYS 55 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 1dliA1 LYS 55 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1dliA1 LYS 55 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 1dliA1 LYS 55 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1dliA1 LYS 55 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 1dliA1 SER 56 H -0.41 0.52 0.11 -0.55 8.46 8.14 1dliA1 SER 56 HA -0.20 0.25 1.11 -0.75 4.49 4.90 1dliA1 SER 56 HB2 -1.15 -0.00 0.05 -0.04 3.95 2.80 1dliA1 SER 56 HB3 -0.27 -0.07 0.14 -0.04 3.93 3.69 1dliA1 LYS 57 H -0.23 0.46 0.08 -0.55 8.42 8.17 1dliA1 LYS 57 HA -0.17 0.12 0.86 -0.75 4.32 4.37 1dliA1 LYS 57 HB2 -0.15 0.19 0.09 -0.04 1.87 1.96 1dliA1 LYS 57 HB3 -0.14 0.04 -0.03 -0.04 1.79 1.61 1dliA1 LYS 57 HG2 -0.58 -0.08 -0.11 -0.04 1.46 0.64 1dliA1 LYS 57 HG3 -1.21 -0.05 -0.03 -0.04 1.46 0.13 1dliA1 LYS 57 HD2 -0.22 0.04 0.04 -0.04 1.69 1.51 1dliA1 LYS 57 HD3 -0.20 0.08 -0.04 -0.04 1.68 1.47 1dliA1 LYS 57 HE2 -0.18 -0.07 -0.07 -0.04 2.99 2.63 1dliA1 LYS 57 HE3 -0.65 -0.01 -0.03 -0.04 2.99 2.26 1dliA1 GLN 58 H -0.06 0.13 0.12 -0.55 8.47 8.10 1dliA1 GLN 58 HA -0.03 0.14 0.82 -0.75 4.36 4.53 1dliA1 GLN 58 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 1dliA1 GLN 58 HB3 -0.03 -0.03 0.07 -0.04 2.02 2.00 1dliA1 GLN 58 HG2 -0.03 -0.06 0.18 -0.04 2.40 2.46 1dliA1 GLN 58 HG3 -0.01 0.10 0.18 -0.04 2.39 2.62 1dliA1 GLN 58 HE21 -0.01 -0.06 0.02 -0.04 6.97 6.89 1dliA1 GLN 58 HE22 -0.01 0.09 0.04 -0.04 7.69 7.77 1dliA1 LEU 59 H -0.01 0.27 0.11 -0.55 8.37 8.19 1dliA1 LEU 59 HA 0.02 0.34 0.88 -0.75 4.35 4.84 1dliA1 LEU 59 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.58 1dliA1 LEU 59 HB3 0.04 -0.02 -0.12 -0.04 1.64 1.50 1dliA1 LEU 59 HG 0.00 0.20 -0.24 -0.04 1.64 1.57 1dliA1 LEU 59 HD13 0.07 -0.04 -0.25 -0.04 0.93 0.67 1dliA1 LEU 59 HD23 0.09 0.01 -0.39 -0.04 0.89 0.56 1dliA1 SER 60 H 0.02 0.93 0.26 -0.55 8.46 9.13 1dliA1 SER 60 HA 0.01 0.07 0.77 -0.75 4.49 4.59 1dliA1 SER 60 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1dliA1 SER 60 HB3 0.02 0.37 0.34 -0.04 3.93 4.62 1dliA1 ILE 61 H 0.01 0.39 -0.13 -0.55 8.25 7.97 1dliA1 ILE 61 HA 0.02 0.35 1.05 -0.75 4.18 4.84 1dliA1 ILE 61 HB 0.03 0.02 -0.22 -0.04 1.89 1.68 1dliA1 ILE 61 HG12 0.01 -0.05 -0.36 -0.04 1.49 1.05 1dliA1 ILE 61 HG13 0.02 0.01 -0.12 -0.04 1.21 1.09 1dliA1 ILE 61 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 1dliA1 ILE 61 HD13 0.02 -0.01 -0.29 -0.04 0.88 0.56 1dliA1 LYS 62 H 0.01 0.51 0.31 -0.55 8.42 8.69 1dliA1 LYS 62 HA -0.00 0.16 0.79 -0.75 4.32 4.51 1dliA1 LYS 62 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.93 1dliA1 LYS 62 HB3 -0.00 0.05 -0.17 -0.04 1.79 1.63 1dliA1 LYS 62 HG2 -0.00 0.03 0.08 -0.04 1.46 1.53 1dliA1 LYS 62 HG3 -0.01 -0.02 -0.29 -0.04 1.46 1.10 1dliA1 LYS 62 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 1dliA1 LYS 62 HD3 -0.00 0.06 -0.10 -0.04 1.68 1.60 1dliA1 LYS 62 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.81 1dliA1 LYS 62 HE3 -0.01 -0.07 -0.13 -0.04 2.99 2.74 1dliA1 ALA 63 H -0.01 0.18 0.19 -0.55 8.40 8.21 1dliA1 ALA 63 HA -0.01 0.32 1.15 -0.75 4.34 5.04 1dliA1 ALA 63 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 1dliA1 THR 64 H -0.03 0.52 0.40 -0.55 8.28 8.62 1dliA1 THR 64 HA -0.03 0.10 0.47 -0.75 4.39 4.17 1dliA1 THR 64 HB -0.03 0.27 -0.13 -0.04 4.32 4.38 1dliA1 THR 64 HG23 -0.07 0.03 -0.33 -0.04 1.22 0.81 1dliA1 LEU 65 H -0.04 0.18 0.18 -0.55 8.37 8.15 1dliA1 LEU 65 HA -0.04 0.33 0.99 -0.75 4.35 4.87 1dliA1 LEU 65 HB2 -0.03 0.02 0.08 -0.04 1.64 1.68 1dliA1 LEU 65 HB3 -0.03 0.01 0.14 -0.04 1.64 1.73 1dliA1 LEU 65 HG -0.03 0.08 -0.17 -0.04 1.64 1.49 1dliA1 LEU 65 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1dliA1 LEU 65 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.64 1dliA1 ASP 66 H -0.06 0.06 -0.01 -0.55 8.40 7.84 1dliA1 ASP 66 HA -0.06 0.13 0.58 -0.75 4.63 4.53 1dliA1 ASP 66 HB2 -0.04 0.04 0.11 -0.04 2.71 2.77 1dliA1 ASP 66 HB3 -0.06 0.07 0.15 -0.04 2.70 2.82 1dliA1 SER 67 H -0.12 0.50 0.05 -0.55 8.46 8.34 1dliA1 SER 67 HA -0.55 0.06 0.21 -0.75 4.49 3.45 1dliA1 SER 67 HB2 -0.09 -0.03 0.11 -0.04 3.95 3.90 1dliA1 SER 67 HB3 -0.21 0.05 -0.10 -0.04 3.93 3.63 1dliA1 LYS 68 H -0.10 0.11 -0.14 -0.55 8.42 7.73 1dliA1 LYS 68 HA -0.01 0.13 0.35 -0.75 4.32 4.04 1dliA1 LYS 68 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.77 1dliA1 LYS 68 HB3 0.00 0.12 -0.04 -0.04 1.79 1.82 1dliA1 LYS 68 HG2 0.04 0.12 -0.02 -0.04 1.46 1.56 1dliA1 LYS 68 HG3 0.00 -0.13 0.02 -0.04 1.46 1.32 1dliA1 LYS 68 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 1dliA1 LYS 68 HD3 0.01 0.08 -0.02 -0.04 1.68 1.71 1dliA1 LYS 68 HE2 0.02 0.06 -0.02 -0.04 2.99 3.02 1dliA1 LYS 68 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 1dliA1 ALA 69 H -0.08 0.04 -0.26 -0.55 8.40 7.55 1dliA1 ALA 69 HA -0.02 0.09 0.34 -0.75 4.34 3.99 1dliA1 ALA 69 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1dliA1 ALA 70 H -0.19 0.28 -0.47 -0.55 8.40 7.46 1dliA1 ALA 70 HA -0.05 0.12 0.46 -0.75 4.34 4.12 1dliA1 ALA 70 HB3 -0.22 -0.01 -0.09 -0.04 1.41 1.05 1dliA1 TYR 71 H -0.29 0.65 0.07 -0.55 8.29 8.17 1dliA1 TYR 71 HA -0.03 0.02 0.40 -0.75 4.56 4.20 1dliA1 TYR 71 HB2 -0.03 0.03 -0.02 -0.04 3.06 3.01 1dliA1 TYR 71 HB3 -0.04 0.01 -0.03 -0.04 2.98 2.87 1dliA1 TYR 71 HD2 -0.02 0.03 -0.26 -0.04 7.15 6.85 1dliA1 TYR 71 HE2 -0.01 -0.05 -0.17 -0.04 6.85 6.57 1dliA1 LYS 72 H 0.05 0.50 -0.22 -0.55 8.42 8.19 1dliA1 LYS 72 HA 0.05 0.18 0.39 -0.75 4.32 4.18 1dliA1 LYS 72 HB2 0.04 -0.05 0.10 -0.04 1.87 1.92 1dliA1 LYS 72 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 1dliA1 LYS 72 HG2 0.05 -0.01 -0.30 -0.04 1.46 1.16 1dliA1 LYS 72 HG3 0.06 0.08 0.09 -0.04 1.46 1.64 1dliA1 LYS 72 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1dliA1 LYS 72 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 1dliA1 LYS 72 HE2 0.03 0.00 -0.04 -0.04 2.99 2.93 1dliA1 LYS 72 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 1dliA1 GLU 73 H 0.04 0.18 -0.34 -0.55 8.60 7.94 1dliA1 GLU 73 HA 0.07 0.07 0.54 -0.75 4.29 4.22 1dliA1 GLU 73 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 1dliA1 GLU 73 HB3 0.03 0.07 0.00 -0.04 1.99 2.05 1dliA1 GLU 73 HG2 0.04 -0.00 0.07 -0.04 2.34 2.40 1dliA1 GLU 73 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 1dliA1 ALA 74 H 0.07 0.15 -0.41 -0.55 8.40 7.66 1dliA1 ALA 74 HA 0.06 0.07 0.36 -0.75 4.34 4.08 1dliA1 ALA 74 HB3 0.05 0.04 0.00 -0.04 1.41 1.47 1dliA1 GLU 75 H 0.06 0.68 0.43 -0.55 8.60 9.22 1dliA1 GLU 75 HA 0.17 0.11 0.79 -0.75 4.29 4.60 1dliA1 GLU 75 HB2 0.06 0.07 0.15 -0.04 2.09 2.33 1dliA1 GLU 75 HB3 0.08 -0.06 0.10 -0.04 1.99 2.06 1dliA1 GLU 75 HG2 0.10 0.03 0.03 -0.04 2.34 2.46 1dliA1 GLU 75 HG3 0.07 0.07 0.11 -0.04 2.34 2.55 1dliA1 LEU 76 H 0.03 0.27 0.35 -0.55 8.37 8.47 1dliA1 LEU 76 HA -0.04 0.22 0.79 -0.75 4.35 4.56 1dliA1 LEU 76 HB2 0.02 -0.04 0.01 -0.04 1.64 1.59 1dliA1 LEU 76 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.54 1dliA1 LEU 76 HG 0.05 -0.03 -0.31 -0.04 1.64 1.31 1dliA1 LEU 76 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.90 1dliA1 LEU 76 HD23 0.01 0.06 0.06 -0.04 0.89 0.98 1dliA1 VAL 77 H -0.10 0.53 0.26 -0.55 8.24 8.37 1dliA1 VAL 77 HA -0.03 0.31 1.15 -0.75 4.13 4.81 1dliA1 VAL 77 HB -0.18 -0.04 0.04 -0.04 2.12 1.91 1dliA1 VAL 77 HG13 -0.24 -0.03 -0.26 -0.04 0.97 0.39 1dliA1 VAL 77 HG23 -0.09 0.01 -0.20 -0.04 0.95 0.63 1dliA1 ILE 78 H -0.04 0.77 0.36 -0.55 8.25 8.80 1dliA1 ILE 78 HA -0.16 0.40 0.99 -0.75 4.18 4.66 1dliA1 ILE 78 HB -0.01 -0.00 0.14 -0.04 1.89 1.98 1dliA1 ILE 78 HG12 -0.42 0.03 -0.11 -0.04 1.49 0.95 1dliA1 ILE 78 HG13 -0.12 -0.06 -0.28 -0.04 1.21 0.71 1dliA1 ILE 78 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.65 1dliA1 ILE 78 HD13 0.20 0.02 -0.15 -0.04 0.88 0.91 1dliA1 ILE 79 H -0.07 0.70 0.39 -0.55 8.25 8.72 1dliA1 ILE 79 HA -0.01 0.10 0.99 -0.75 4.18 4.50 1dliA1 ILE 79 HB -0.00 -0.05 0.19 -0.04 1.89 1.99 1dliA1 ILE 79 HG12 -0.12 0.01 -0.17 -0.04 1.49 1.17 1dliA1 ILE 79 HG13 -0.11 0.12 -0.23 -0.04 1.21 0.96 1dliA1 ILE 79 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.87 1dliA1 ILE 79 HD13 -0.11 0.02 -0.13 -0.04 0.88 0.62 1dliA1 ALA 80 H 0.02 0.87 0.33 -0.55 8.40 9.07 1dliA1 ALA 80 HA 0.03 0.07 0.88 -0.75 4.34 4.57 1dliA1 ALA 80 HB3 0.03 -0.00 -0.06 -0.04 1.41 1.34 1dliA1 THR 81 H 0.03 0.06 -0.06 -0.55 8.28 7.77 1dliA1 THR 81 HA 0.01 0.03 0.55 -0.75 4.39 4.22 1dliA1 THR 81 HB 0.05 0.02 0.06 -0.04 4.32 4.41 1dliA1 THR 81 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 1dliA1 PRO 82 HA 0.09 0.07 0.49 -0.51 4.44 4.57 1dliA1 PRO 82 HB2 -0.07 0.01 0.03 -0.04 2.28 2.20 1dliA1 PRO 82 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1dliA1 PRO 82 HG2 -0.26 0.07 0.09 -0.04 2.03 1.89 1dliA1 PRO 82 HG3 -0.11 0.01 0.08 -0.04 2.03 1.97 1dliA1 PRO 82 HD2 -0.19 0.10 0.18 -0.04 3.68 3.74 1dliA1 PRO 82 HD3 -0.08 0.08 0.24 -0.04 3.65 3.84 1dliA1 THR 83 H 0.05 0.13 0.02 -0.55 8.28 7.93 1dliA1 THR 83 HA -0.10 0.24 0.74 -0.75 4.39 4.50 1dliA1 THR 83 HB -0.59 -0.01 0.04 -0.04 4.32 3.72 1dliA1 THR 83 HG23 -0.12 0.03 -0.25 -0.04 1.22 0.83 1dliA1 ASN 84 H 0.00 0.14 0.04 -0.55 8.53 8.17 1dliA1 ASN 84 HA -0.07 0.12 0.58 -0.75 4.76 4.63 1dliA1 ASN 84 HB2 0.07 0.00 -0.04 -0.04 2.88 2.87 1dliA1 ASN 84 HB3 0.13 0.08 0.09 -0.04 2.79 3.05 1dliA1 ASN 84 HD21 0.06 0.00 0.01 -0.04 7.03 7.06 1dliA1 ASN 84 HD22 0.10 0.04 0.01 -0.04 7.74 7.85 1dliA1 TYR 85 H 0.18 0.15 0.19 -0.55 8.29 8.25 1dliA1 TYR 85 HA 0.36 0.10 0.51 -0.75 4.56 4.78 1dliA1 TYR 85 HB2 0.30 0.03 0.06 -0.04 3.06 3.41 1dliA1 TYR 85 HB3 0.12 -0.03 0.12 -0.04 2.98 3.15 1dliA1 TYR 85 HD2 0.09 -0.05 -0.27 -0.04 7.15 6.87 1dliA1 TYR 85 HE2 0.02 0.07 -0.33 -0.04 6.85 6.57 1dliA1 ASN 86 H -0.38 0.83 0.21 -0.55 8.53 8.65 1dliA1 ASN 86 HA -0.09 0.10 0.82 -0.75 4.76 4.84 1dliA1 ASN 86 HB2 -0.03 -0.01 0.00 -0.04 2.88 2.80 1dliA1 ASN 86 HB3 -0.10 0.11 0.15 -0.04 2.79 2.91 1dliA1 ASN 86 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 1dliA1 ASN 86 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 1dliA1 SER 87 H -0.04 0.22 0.14 -0.55 8.46 8.23 1dliA1 SER 87 HA 0.01 0.10 0.33 -0.75 4.49 4.17 1dliA1 SER 87 HB2 0.05 0.02 0.02 -0.04 3.95 4.00 1dliA1 SER 87 HB3 0.11 0.09 0.06 -0.04 3.93 4.14 1dliA1 ARG 88 H -0.03 -0.00 -0.19 -0.55 8.46 7.68 1dliA1 ARG 88 HA 0.01 0.16 0.45 -0.75 4.34 4.20 1dliA1 ARG 88 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.82 1dliA1 ARG 88 HB3 -0.00 0.08 0.00 -0.04 1.80 1.84 1dliA1 ARG 88 HG2 0.01 0.08 0.01 -0.04 1.67 1.73 1dliA1 ARG 88 HG3 0.01 -0.12 0.04 -0.04 1.67 1.55 1dliA1 ARG 88 HD2 0.00 -0.03 0.00 -0.04 3.22 3.16 1dliA1 ARG 88 HD3 0.01 0.06 -0.00 -0.04 3.22 3.24 1dliA1 ILE 89 H -0.05 -0.01 -0.14 -0.55 8.25 7.50 1dliA1 ILE 89 HA -0.01 0.19 0.54 -0.75 4.18 4.15 1dliA1 ILE 89 HB -0.02 0.05 0.03 -0.04 1.89 1.91 1dliA1 ILE 89 HG12 -0.06 -0.09 0.02 -0.04 1.49 1.33 1dliA1 ILE 89 HG13 0.02 0.03 -0.37 -0.04 1.21 0.85 1dliA1 ILE 89 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.80 1dliA1 ILE 89 HD13 0.04 0.00 -0.20 -0.04 0.88 0.68 1dliA1 ASN 90 H -0.09 0.14 -0.40 -0.55 8.53 7.64 1dliA1 ASN 90 HA 0.07 -0.03 0.22 -0.75 4.76 4.27 1dliA1 ASN 90 HB2 0.09 0.02 -0.06 -0.04 2.88 2.89 1dliA1 ASN 90 HB3 0.06 0.29 -0.21 -0.04 2.79 2.89 1dliA1 ASN 90 HD21 0.17 -0.02 0.03 -0.04 7.03 7.17 1dliA1 ASN 90 HD22 0.25 -0.03 0.01 -0.04 7.74 7.93 1dliA1 TYR 91 H -0.34 0.35 0.05 -0.55 8.29 7.80 1dliA1 TYR 91 HA 0.06 0.07 0.47 -0.75 4.56 4.40 1dliA1 TYR 91 HB2 -0.02 0.22 -0.78 -0.04 3.06 2.43 1dliA1 TYR 91 HB3 -0.02 -0.01 -0.27 -0.04 2.98 2.64 1dliA1 TYR 91 HD2 0.02 0.23 0.09 -0.04 7.15 7.45 1dliA1 TYR 91 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 1dliA1 PHE 92 H -0.31 0.15 0.09 -0.55 8.34 7.72 1dliA1 PHE 92 HA -0.02 0.13 0.50 -0.75 4.62 4.47 1dliA1 PHE 92 HB2 -0.21 -0.04 0.04 -0.04 3.15 2.90 1dliA1 PHE 92 HB3 -0.11 -0.00 -0.27 -0.04 3.06 2.64 1dliA1 PHE 92 HD2 -0.06 -0.08 -0.18 -0.04 7.28 6.92 1dliA1 PHE 92 HE2 -0.07 -0.03 -0.35 -0.04 7.38 6.90 1dliA1 PHE 92 HZ -0.12 -0.07 -0.23 -0.04 7.32 6.87 1dliA1 ASP 93 H 0.07 0.73 0.25 -0.55 8.40 8.89 1dliA1 ASP 93 HA 0.07 0.14 0.68 -0.75 4.63 4.76 1dliA1 ASP 93 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 1dliA1 ASP 93 HB3 0.04 -0.02 0.21 -0.04 2.70 2.89 1dliA1 THR 94 H 0.08 0.31 0.05 -0.55 8.28 8.17 1dliA1 THR 94 HA -0.04 0.20 0.69 -0.75 4.39 4.49 1dliA1 THR 94 HB -0.14 -0.06 0.15 -0.04 4.32 4.23 1dliA1 THR 94 HG23 -0.25 0.06 -0.14 -0.04 1.22 0.85 1dliA1 GLN 95 H -0.04 0.16 -0.35 -0.55 8.47 7.69 1dliA1 GLN 95 HA 0.01 0.11 0.37 -0.75 4.36 4.10 1dliA1 GLN 95 HB2 -0.13 0.08 0.04 -0.04 2.15 2.10 1dliA1 GLN 95 HB3 -0.08 0.04 0.06 -0.04 2.02 1.99 1dliA1 GLN 95 HG2 -0.32 -0.02 -0.04 -0.04 2.40 1.98 1dliA1 GLN 95 HG3 -0.95 0.03 -0.23 -0.04 2.39 1.19 1dliA1 GLN 95 HE21 -0.05 0.05 -0.02 -0.04 6.97 6.91 1dliA1 GLN 95 HE22 -0.10 -0.04 -0.02 -0.04 7.69 7.49 1dliA1 HIS 96 H -0.09 0.20 -0.23 -0.55 8.41 7.75 1dliA1 HIS 96 HA 0.04 0.14 0.57 -0.75 4.63 4.63 1dliA1 HIS 96 HB2 0.01 0.29 0.05 -0.04 3.26 3.57 1dliA1 HIS 96 HB3 0.02 -0.05 0.09 -0.04 3.20 3.21 1dliA1 HIS 96 HD2 0.01 0.05 -0.02 -0.04 6.97 6.97 1dliA1 HIS 96 HE1 0.01 0.05 -0.02 -0.04 7.75 7.76 1dliA1 VAL 97 H 0.09 0.23 -0.29 -0.55 8.24 7.72 1dliA1 VAL 97 HA 0.07 0.07 0.60 -0.75 4.13 4.13 1dliA1 VAL 97 HB 0.10 0.10 0.10 -0.04 2.12 2.38 1dliA1 VAL 97 HG13 0.23 0.00 -0.16 -0.04 0.97 1.00 1dliA1 VAL 97 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1dliA1 GLU 98 H 0.16 0.50 0.04 -0.55 8.60 8.75 1dliA1 GLU 98 HA 0.16 0.06 0.32 -0.75 4.29 4.08 1dliA1 GLU 98 HB2 0.14 -0.01 0.11 -0.04 2.09 2.28 1dliA1 GLU 98 HB3 0.22 0.05 -0.04 -0.04 1.99 2.19 1dliA1 GLU 98 HG2 0.34 0.00 -0.01 -0.04 2.34 2.64 1dliA1 GLU 98 HG3 0.39 0.14 0.04 -0.04 2.34 2.87 1dliA1 THR 99 H 0.07 0.44 -0.26 -0.55 8.28 7.98 1dliA1 THR 99 HA 0.06 0.07 0.37 -0.75 4.39 4.14 1dliA1 THR 99 HB 0.03 0.39 0.21 -0.04 4.32 4.91 1dliA1 THR 99 HG23 0.09 -0.01 -0.13 -0.04 1.22 1.13 1dliA1 VAL 100 H 0.04 0.22 -0.44 -0.55 8.24 7.51 1dliA1 VAL 100 HA 0.02 0.04 0.43 -0.75 4.13 3.86 1dliA1 VAL 100 HB -0.03 0.09 0.12 -0.04 2.12 2.25 1dliA1 VAL 100 HG13 -0.27 -0.01 -0.14 -0.04 0.97 0.51 1dliA1 VAL 100 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 1dliA1 ILE 101 H -0.10 0.53 -0.13 -0.55 8.25 8.01 1dliA1 ILE 101 HA -0.26 0.01 0.29 -0.75 4.18 3.47 1dliA1 ILE 101 HB -0.38 0.09 0.11 -0.04 1.89 1.67 1dliA1 ILE 101 HG12 -0.15 -0.02 -0.06 -0.04 1.49 1.23 1dliA1 ILE 101 HG13 -0.07 0.11 0.01 -0.04 1.21 1.21 1dliA1 ILE 101 HG23 -0.75 0.01 -0.19 -0.04 0.93 -0.04 1dliA1 ILE 101 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.66 1dliA1 LYS 102 H -0.21 0.52 -0.17 -0.55 8.42 8.01 1dliA1 LYS 102 HA -0.21 0.06 0.34 -0.75 4.32 3.75 1dliA1 LYS 102 HB2 0.15 0.04 0.09 -0.04 1.87 2.11 1dliA1 LYS 102 HB3 0.05 0.06 0.08 -0.04 1.79 1.93 1dliA1 LYS 102 HG2 0.10 -0.00 -0.13 -0.04 1.46 1.38 1dliA1 LYS 102 HG3 0.29 0.02 0.00 -0.04 1.46 1.74 1dliA1 LYS 102 HD2 0.21 -0.03 -0.04 -0.04 1.69 1.79 1dliA1 LYS 102 HD3 0.10 -0.03 -0.04 -0.04 1.68 1.67 1dliA1 LYS 102 HE2 0.08 0.00 -0.04 -0.04 2.99 3.00 1dliA1 LYS 102 HE3 0.14 0.04 -0.03 -0.04 2.99 3.10 1dliA1 GLU 103 H -0.03 0.43 -0.21 -0.55 8.60 8.24 1dliA1 GLU 103 HA 0.04 0.01 0.35 -0.75 4.29 3.94 1dliA1 GLU 103 HB2 0.07 0.14 0.19 -0.04 2.09 2.45 1dliA1 GLU 103 HB3 0.21 -0.01 -0.08 -0.04 1.99 2.06 1dliA1 GLU 103 HG2 0.10 -0.01 -0.01 -0.04 2.34 2.38 1dliA1 GLU 103 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 1dliA1 VAL 104 H -0.20 0.73 -0.09 -0.55 8.24 8.13 1dliA1 VAL 104 HA -0.08 -0.03 0.31 -0.75 4.13 3.57 1dliA1 VAL 104 HB -0.27 0.07 0.07 -0.04 2.12 1.94 1dliA1 VAL 104 HG13 -0.20 0.02 -0.20 -0.04 0.97 0.55 1dliA1 VAL 104 HG23 -0.83 0.02 -0.07 -0.04 0.95 0.04 1dliA1 LEU 105 H -0.17 0.70 -0.09 -0.55 8.37 8.26 1dliA1 LEU 105 HA -0.09 0.18 0.47 -0.75 4.35 4.15 1dliA1 LEU 105 HB2 -0.15 0.03 0.09 -0.04 1.64 1.57 1dliA1 LEU 105 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 1dliA1 LEU 105 HG -0.26 0.06 0.01 -0.04 1.64 1.41 1dliA1 LEU 105 HD13 -0.30 -0.03 -0.11 -0.04 0.93 0.45 1dliA1 LEU 105 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 1dliA1 SER 106 H -0.02 0.42 -0.33 -0.55 8.46 7.98 1dliA1 SER 106 HA 0.01 0.08 0.53 -0.75 4.49 4.36 1dliA1 SER 106 HB2 0.03 -0.09 0.08 -0.04 3.95 3.92 1dliA1 SER 106 HB3 0.03 -0.05 0.07 -0.04 3.93 3.94 1dliA1 VAL 107 H 0.01 0.37 -0.27 -0.55 8.24 7.79 1dliA1 VAL 107 HA 0.02 0.20 1.00 -0.75 4.13 4.60 1dliA1 VAL 107 HB 0.04 -0.05 0.14 -0.04 2.12 2.21 1dliA1 VAL 107 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1dliA1 VAL 107 HG23 0.08 0.06 -0.14 -0.04 0.95 0.90 1dliA1 ASN 108 H -0.03 0.34 -0.12 -0.55 8.53 8.18 1dliA1 ASN 108 HA -0.04 0.09 0.85 -0.75 4.76 4.90 1dliA1 ASN 108 HB2 -0.05 0.05 -0.24 -0.04 2.88 2.60 1dliA1 ASN 108 HB3 -0.14 0.00 0.05 -0.04 2.79 2.66 1dliA1 ASN 108 HD21 -0.24 0.32 0.00 -0.04 7.03 7.08 1dliA1 ASN 108 HD22 -0.06 0.54 0.20 -0.04 7.74 8.38 1dliA1 SER 109 H 0.03 0.16 0.12 -0.55 8.46 8.23 1dliA1 SER 109 HA -0.02 0.28 0.91 -0.75 4.49 4.91 1dliA1 SER 109 HB2 0.03 -0.02 0.16 -0.04 3.95 4.09 1dliA1 SER 109 HB3 0.03 0.04 -0.03 -0.04 3.93 3.93 1dliA1 HIS 110 H -0.35 -0.03 -0.02 -0.55 8.41 7.47 1dliA1 HIS 110 HA -0.00 0.19 1.00 -0.75 4.63 5.06 1dliA1 HIS 110 HB2 0.00 -0.02 0.04 -0.04 3.26 3.25 1dliA1 HIS 110 HB3 0.00 -0.01 -0.08 -0.04 3.20 3.07 1dliA1 HIS 110 HD2 0.01 -0.12 0.05 -0.04 6.97 6.86 1dliA1 HIS 110 HE1 0.01 0.22 0.03 -0.04 7.75 7.97 1dliA1 ALA 111 H -0.66 -0.06 0.01 -0.55 8.40 7.15 1dliA1 ALA 111 HA -0.06 0.21 0.43 -0.75 4.34 4.16 1dliA1 ALA 111 HB3 -0.22 0.05 -0.23 -0.04 1.41 0.97 1dliA1 THR 112 H -0.04 0.25 0.26 -0.55 8.28 8.21 1dliA1 THR 112 HA -0.06 0.13 0.74 -0.75 4.39 4.45 1dliA1 THR 112 HB -0.04 -0.01 0.09 -0.04 4.32 4.32 1dliA1 THR 112 HG23 -0.05 -0.02 -0.22 -0.04 1.22 0.90 1dliA1 LEU 113 H -0.08 0.87 0.38 -0.55 8.37 8.99 1dliA1 LEU 113 HA -0.14 0.18 1.00 -0.75 4.35 4.64 1dliA1 LEU 113 HB2 -0.11 -0.01 0.22 -0.04 1.64 1.70 1dliA1 LEU 113 HB3 -0.13 -0.10 -0.05 -0.04 1.64 1.33 1dliA1 LEU 113 HG -0.19 -0.02 -0.11 -0.04 1.64 1.27 1dliA1 LEU 113 HD13 -0.14 0.01 -0.26 -0.04 0.93 0.50 1dliA1 LEU 113 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.56 1dliA1 ILE 114 H -0.18 0.93 0.40 -0.55 8.25 8.85 1dliA1 ILE 114 HA -0.13 0.18 0.96 -0.75 4.18 4.43 1dliA1 ILE 114 HB -0.54 -0.03 0.07 -0.04 1.89 1.34 1dliA1 ILE 114 HG12 -0.25 0.00 -0.27 -0.04 1.49 0.93 1dliA1 ILE 114 HG13 -0.24 -0.02 -0.36 -0.04 1.21 0.55 1dliA1 ILE 114 HG23 -0.65 -0.00 -0.22 -0.04 0.93 0.02 1dliA1 ILE 114 HD13 -0.62 0.01 -0.13 -0.04 0.88 0.10 1dliA1 ILE 115 H 0.02 0.74 0.37 -0.55 8.25 8.83 1dliA1 ILE 115 HA 0.02 -0.01 0.86 -0.75 4.18 4.30 1dliA1 ILE 115 HB 0.31 -0.02 0.18 -0.04 1.89 2.32 1dliA1 ILE 115 HG12 0.08 -0.04 -0.04 -0.04 1.49 1.45 1dliA1 ILE 115 HG13 0.06 0.09 -0.06 -0.04 1.21 1.26 1dliA1 ILE 115 HG23 0.20 0.00 -0.13 -0.04 0.93 0.96 1dliA1 ILE 115 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.90 1dliA1 LYS 116 H 0.02 0.64 0.39 -0.55 8.42 8.91 1dliA1 LYS 116 HA -0.09 0.39 0.77 -0.75 4.32 4.64 1dliA1 LYS 116 HB2 0.00 -0.00 -0.05 -0.04 1.87 1.78 1dliA1 LYS 116 HB3 -0.00 -0.14 -0.03 -0.04 1.79 1.58 1dliA1 LYS 116 HG2 -0.05 0.01 -0.19 -0.04 1.46 1.19 1dliA1 LYS 116 HG3 0.04 -0.04 -0.12 -0.04 1.46 1.31 1dliA1 LYS 116 HD2 -0.01 -0.17 -0.05 -0.04 1.69 1.41 1dliA1 LYS 116 HD3 -0.11 0.20 0.03 -0.04 1.68 1.76 1dliA1 LYS 116 HE2 0.19 -0.01 -0.04 -0.04 2.99 3.09 1dliA1 LYS 116 HE3 0.25 -0.05 -0.07 -0.04 2.99 3.08 1dliA1 SER 117 H 0.08 0.21 0.19 -0.55 8.46 8.40 1dliA1 SER 117 HA 0.06 -0.03 0.40 -0.75 4.49 4.16 1dliA1 SER 117 HB2 0.05 -0.06 -0.08 -0.04 3.95 3.81 1dliA1 SER 117 HB3 0.00 0.07 -0.13 -0.04 3.93 3.83 1dliA1 THR 118 H 0.03 0.03 0.15 -0.55 8.28 7.95 1dliA1 THR 118 HA 0.19 0.07 0.46 -0.75 4.39 4.35 1dliA1 THR 118 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 1dliA1 THR 118 HG23 0.21 0.00 -0.15 -0.04 1.22 1.23 1dliA1 ILE 119 H -0.19 0.16 0.16 -0.55 8.25 7.83 1dliA1 ILE 119 HA 0.03 0.19 0.86 -0.75 4.18 4.51 1dliA1 ILE 119 HB -0.34 -0.00 0.04 -0.04 1.89 1.55 1dliA1 ILE 119 HG12 -0.54 0.16 0.00 -0.04 1.49 1.08 1dliA1 ILE 119 HG13 -0.56 -0.03 -0.07 -0.04 1.21 0.50 1dliA1 ILE 119 HG23 -0.27 0.02 -0.31 -0.04 0.93 0.32 1dliA1 ILE 119 HD13 -0.11 -0.05 -0.10 -0.04 0.88 0.58 1dliA1 PRO 120 HA -0.33 0.10 0.45 -0.51 4.44 4.15 1dliA1 PRO 120 HB2 0.08 0.01 -0.14 -0.04 2.28 2.19 1dliA1 PRO 120 HB3 -0.34 0.12 0.05 -0.04 2.02 1.81 1dliA1 PRO 120 HG2 0.04 0.09 0.02 -0.04 2.03 2.13 1dliA1 PRO 120 HG3 -0.43 -0.01 0.02 -0.04 2.03 1.58 1dliA1 PRO 120 HD2 -0.39 0.04 0.12 -0.04 3.68 3.41 1dliA1 PRO 120 HD3 -0.17 0.13 0.13 -0.04 3.65 3.71 1dliA1 ILE 121 H -0.14 0.20 0.12 -0.55 8.25 7.89 1dliA1 ILE 121 HA -0.05 -0.03 0.52 -0.75 4.18 3.87 1dliA1 ILE 121 HB -0.04 0.09 0.15 -0.04 1.89 2.05 1dliA1 ILE 121 HG12 -0.01 -0.04 -0.20 -0.04 1.49 1.20 1dliA1 ILE 121 HG13 -0.11 -0.02 -0.01 -0.04 1.21 1.03 1dliA1 ILE 121 HG23 0.01 0.01 -0.07 -0.04 0.93 0.85 1dliA1 ILE 121 HD13 -0.06 0.03 0.01 -0.04 0.88 0.82 1dliA1 GLY 122 H 0.02 0.02 0.21 -0.55 8.43 8.12 1dliA1 GLY 122 HA2 0.03 -0.09 0.32 -0.51 4.01 3.76 1dliA1 GLY 122 HA3 0.05 0.32 0.67 -0.51 4.01 4.54 1dliA1 PHE 123 H 0.14 0.39 -0.08 -0.55 8.34 8.24 1dliA1 PHE 123 HA 0.03 0.17 0.45 -0.75 4.62 4.52 1dliA1 PHE 123 HB2 -0.01 0.11 0.02 -0.04 3.15 3.22 1dliA1 PHE 123 HB3 -0.08 -0.03 0.02 -0.04 3.06 2.93 1dliA1 PHE 123 HD2 0.04 0.03 -0.12 -0.04 7.28 7.18 1dliA1 PHE 123 HE2 0.06 0.01 -0.09 -0.04 7.38 7.33 1dliA1 PHE 123 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.30 1dliA1 ILE 124 H 0.06 0.07 -0.04 -0.55 8.25 7.79 1dliA1 ILE 124 HA -0.07 0.16 0.32 -0.75 4.18 3.83 1dliA1 ILE 124 HB 0.04 -0.19 0.06 -0.04 1.89 1.75 1dliA1 ILE 124 HG12 0.06 -0.04 -0.02 -0.04 1.49 1.44 1dliA1 ILE 124 HG13 0.14 -0.06 -0.03 -0.04 1.21 1.22 1dliA1 ILE 124 HG23 0.02 0.04 -0.17 -0.04 0.93 0.78 1dliA1 ILE 124 HD13 0.13 0.06 -0.34 -0.04 0.88 0.69 1dliA1 THR 125 H -0.00 -0.02 -0.25 -0.55 8.28 7.46 1dliA1 THR 125 HA -0.01 0.10 0.39 -0.75 4.39 4.10 1dliA1 THR 125 HB -0.00 0.05 0.06 -0.04 4.32 4.39 1dliA1 THR 125 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.10 1dliA1 GLU 126 H -0.06 0.29 -0.37 -0.55 8.60 7.92 1dliA1 GLU 126 HA -0.06 0.04 0.41 -0.75 4.29 3.92 1dliA1 GLU 126 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 1dliA1 GLU 126 HB3 -0.12 0.04 0.20 -0.04 1.99 2.07 1dliA1 GLU 126 HG2 -0.10 -0.02 -0.20 -0.04 2.34 1.98 1dliA1 GLU 126 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 1dliA1 MET 127 H -0.28 0.52 -0.17 -0.55 8.47 8.00 1dliA1 MET 127 HA -0.10 0.05 0.55 -0.75 4.52 4.26 1dliA1 MET 127 HB2 -0.26 0.05 0.08 -0.04 2.15 1.98 1dliA1 MET 127 HB3 -0.07 -0.02 -0.02 -0.04 2.03 1.88 1dliA1 MET 127 HG2 -1.76 0.15 -0.04 -0.04 2.63 0.94 1dliA1 MET 127 HG3 -0.72 -0.07 -0.09 -0.04 2.56 1.64 1dliA1 MET 127 HE3 0.34 -0.01 -0.02 -0.04 2.10 2.37 1dliA1 ARG 128 H -0.06 0.47 -0.20 -0.55 8.46 8.12 1dliA1 ARG 128 HA 0.03 0.06 0.50 -0.75 4.34 4.18 1dliA1 ARG 128 HB2 -0.02 0.05 0.22 -0.04 1.90 2.11 1dliA1 ARG 128 HB3 -0.00 0.03 0.12 -0.04 1.80 1.90 1dliA1 ARG 128 HG2 -0.00 -0.00 0.10 -0.04 1.67 1.73 1dliA1 ARG 128 HG3 -0.02 0.06 0.04 -0.04 1.67 1.71 1dliA1 ARG 128 HD2 -0.00 -0.15 -0.05 -0.04 3.22 2.98 1dliA1 ARG 128 HD3 0.00 -0.01 0.09 -0.04 3.22 3.26 1dliA1 GLN 129 H -0.04 0.34 -0.14 -0.55 8.47 8.09 1dliA1 GLN 129 HA -0.02 0.07 0.48 -0.75 4.36 4.13 1dliA1 GLN 129 HB2 -0.06 0.04 0.08 -0.04 2.15 2.18 1dliA1 GLN 129 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.98 1dliA1 GLN 129 HG2 -0.03 0.38 0.15 -0.04 2.40 2.86 1dliA1 GLN 129 HG3 -0.03 -0.05 0.00 -0.04 2.39 2.27 1dliA1 GLN 129 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 1dliA1 GLN 129 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.54 1dliA1 LYS 130 H -0.09 0.40 -0.09 -0.55 8.42 8.09 1dliA1 LYS 130 HA -0.19 0.03 0.37 -0.75 4.32 3.78 1dliA1 LYS 130 HB2 -0.18 0.03 0.16 -0.04 1.87 1.84 1dliA1 LYS 130 HB3 -0.25 0.02 0.15 -0.04 1.79 1.67 1dliA1 LYS 130 HG2 -0.93 0.04 -0.18 -0.04 1.46 0.34 1dliA1 LYS 130 HG3 -0.32 -0.01 0.04 -0.04 1.46 1.12 1dliA1 LYS 130 HD2 -0.16 -0.01 -0.01 -0.04 1.69 1.46 1dliA1 LYS 130 HD3 -0.36 -0.03 -0.04 -0.04 1.68 1.21 1dliA1 LYS 130 HE2 -0.21 0.01 -0.03 -0.04 2.99 2.71 1dliA1 LYS 130 HE3 -0.16 0.02 -0.01 -0.04 2.99 2.80 1dliA1 PHE 131 H 0.05 0.42 -0.29 -0.55 8.34 7.97 1dliA1 PHE 131 HA -0.03 0.17 0.71 -0.75 4.62 4.71 1dliA1 PHE 131 HB2 -0.06 0.10 0.02 -0.04 3.15 3.18 1dliA1 PHE 131 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.01 1dliA1 PHE 131 HD2 -0.06 0.13 0.01 -0.04 7.28 7.32 1dliA1 PHE 131 HE2 -0.03 -0.05 -0.03 -0.04 7.38 7.22 1dliA1 PHE 131 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 1dliA1 GLN 132 H 0.01 0.20 -0.54 -0.55 8.47 7.59 1dliA1 GLN 132 HA 0.01 0.04 0.40 -0.75 4.36 4.06 1dliA1 GLN 132 HB2 0.02 0.08 -0.03 -0.04 2.15 2.18 1dliA1 GLN 132 HB3 0.00 -0.09 0.15 -0.04 2.02 2.04 1dliA1 GLN 132 HG2 -0.02 0.07 0.06 -0.04 2.40 2.46 1dliA1 GLN 132 HG3 -0.04 0.08 -0.28 -0.04 2.39 2.10 1dliA1 GLN 132 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1dliA1 GLN 132 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1dliA1 THR 133 H 0.04 0.47 0.14 -0.55 8.28 8.38 1dliA1 THR 133 HA 0.02 0.12 0.64 -0.75 4.39 4.41 1dliA1 THR 133 HB 0.03 0.30 -0.18 -0.04 4.32 4.43 1dliA1 THR 133 HG23 0.03 -0.02 -0.28 -0.04 1.22 0.90 1dliA1 ASP 134 H 0.00 0.19 0.19 -0.55 8.40 8.24 1dliA1 ASP 134 HA 0.00 0.24 1.01 -0.75 4.63 5.13 1dliA1 ASP 134 HB2 0.01 -0.06 0.21 -0.04 2.71 2.83 1dliA1 ASP 134 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 1dliA1 ARG 135 H -0.01 0.11 -0.02 -0.55 8.46 7.99 1dliA1 ARG 135 HA -0.02 0.08 0.44 -0.75 4.34 4.08 1dliA1 ARG 135 HB2 -0.04 0.05 0.07 -0.04 1.90 1.94 1dliA1 ARG 135 HB3 -0.05 0.14 0.20 -0.04 1.80 2.05 1dliA1 ARG 135 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 1dliA1 ARG 135 HG3 -0.01 -0.23 0.05 -0.04 1.67 1.43 1dliA1 ARG 135 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1dliA1 ARG 135 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1dliA1 ILE 136 H -0.02 0.20 -0.76 -0.55 8.25 7.12 1dliA1 ILE 136 HA -0.05 0.33 1.10 -0.75 4.18 4.81 1dliA1 ILE 136 HB -0.03 -0.05 -0.02 -0.04 1.89 1.75 1dliA1 ILE 136 HG12 -0.11 0.08 -0.21 -0.04 1.49 1.21 1dliA1 ILE 136 HG13 -0.06 -0.12 -0.40 -0.04 1.21 0.59 1dliA1 ILE 136 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.67 1dliA1 ILE 136 HD13 -0.08 -0.00 -0.25 -0.04 0.88 0.52 1dliA1 ILE 137 H -0.02 0.82 0.38 -0.55 8.25 8.88 1dliA1 ILE 137 HA 0.06 0.09 0.99 -0.75 4.18 4.57 1dliA1 ILE 137 HB 0.05 0.00 0.11 -0.04 1.89 2.01 1dliA1 ILE 137 HG12 -0.05 0.10 -0.06 -0.04 1.49 1.45 1dliA1 ILE 137 HG13 -0.05 -0.09 -0.24 -0.04 1.21 0.78 1dliA1 ILE 137 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1dliA1 ILE 137 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.79 1dliA1 PHE 138 H 0.19 0.08 0.21 -0.55 8.34 8.26 1dliA1 PHE 138 HA 0.00 0.29 1.09 -0.75 4.62 5.25 1dliA1 PHE 138 HB2 0.06 -0.08 -0.03 -0.04 3.15 3.06 1dliA1 PHE 138 HB3 0.05 -0.12 0.12 -0.04 3.06 3.07 1dliA1 PHE 138 HD2 0.04 -0.02 -0.14 -0.04 7.28 7.12 1dliA1 PHE 138 HE2 0.01 0.22 -0.37 -0.04 7.38 7.21 1dliA1 PHE 138 HZ -0.02 -0.06 -0.04 -0.04 7.32 7.15 1dliA1 SER 139 H -0.48 0.67 0.11 -0.55 8.46 8.22 1dliA1 SER 139 HA -0.30 0.23 0.86 -0.75 4.49 4.52 1dliA1 SER 139 HB2 0.06 -0.08 0.06 -0.04 3.95 3.95 1dliA1 SER 139 HB3 -0.05 -0.09 0.07 -0.04 3.93 3.82 1dliA1 PRO 140 HA -0.60 0.01 0.39 -0.51 4.44 3.74 1dliA1 PRO 140 HB2 -0.70 0.04 -0.11 -0.04 2.28 1.47 1dliA1 PRO 140 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 1dliA1 PRO 140 HG2 -0.17 0.05 0.03 -0.04 2.03 1.90 1dliA1 PRO 140 HG3 0.07 0.00 -0.02 -0.04 2.03 2.04 1dliA1 PRO 140 HD2 -0.32 0.33 0.04 -0.04 3.68 3.69 1dliA1 PRO 140 HD3 -0.82 -0.02 -0.13 -0.04 3.65 2.63 1dliA1 GLU 141 H -0.30 0.13 0.21 -0.55 8.60 8.09 1dliA1 GLU 141 HA -0.33 0.23 0.94 -0.75 4.29 4.38 1dliA1 GLU 141 HB2 -0.10 0.12 0.06 -0.04 2.09 2.13 1dliA1 GLU 141 HB3 -0.09 -0.02 0.17 -0.04 1.99 2.00 1dliA1 GLU 141 HG2 -0.01 -0.09 -0.02 -0.04 2.34 2.18 1dliA1 GLU 141 HG3 -0.04 -0.14 -0.15 -0.04 2.34 1.97 1dliA1 PHE 142 H -0.09 0.23 0.12 -0.55 8.34 8.05 1dliA1 PHE 142 HA 0.02 0.22 0.97 -0.75 4.62 5.08 1dliA1 PHE 142 HB2 -0.01 0.05 0.06 -0.04 3.15 3.22 1dliA1 PHE 142 HB3 -0.00 -0.01 0.14 -0.04 3.06 3.14 1dliA1 PHE 142 HD2 -0.00 0.06 -0.05 -0.04 7.28 7.25 1dliA1 PHE 142 HE2 0.01 -0.00 -0.18 -0.04 7.38 7.17 1dliA1 PHE 142 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.09 1dliA1 LEU 143 H 0.03 0.02 -0.09 -0.55 8.37 7.78 1dliA1 LEU 143 HA 0.08 0.14 0.36 -0.75 4.35 4.18 1dliA1 LEU 143 HB2 0.06 0.00 0.00 -0.04 1.64 1.66 1dliA1 LEU 143 HB3 0.04 0.11 0.03 -0.04 1.64 1.78 1dliA1 LEU 143 HG 0.04 -0.04 -0.10 -0.04 1.64 1.50 1dliA1 LEU 143 HD13 0.06 -0.07 -0.54 -0.04 0.93 0.35 1dliA1 LEU 143 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1dliA1 ARG 144 H 0.06 0.22 0.07 -0.55 8.46 8.26 1dliA1 ARG 144 HA 0.02 0.11 0.76 -0.75 4.34 4.49 1dliA1 ARG 144 HB2 0.04 -0.02 0.04 -0.04 1.90 1.93 1dliA1 ARG 144 HB3 0.03 0.05 0.04 -0.04 1.80 1.88 1dliA1 ARG 144 HG2 0.08 -0.01 -0.01 -0.04 1.67 1.69 1dliA1 ARG 144 HG3 0.07 0.09 -0.10 -0.04 1.67 1.68 1dliA1 ARG 144 HD2 0.08 -0.03 0.00 -0.04 3.22 3.24 1dliA1 ARG 144 HD3 0.07 0.06 -0.00 -0.04 3.22 3.31 1dliA1 GLU 145 H -0.09 0.13 0.13 -0.55 8.60 8.22 1dliA1 GLU 145 HA -0.23 -0.01 0.49 -0.75 4.29 3.78 1dliA1 GLU 145 HB2 -0.27 0.05 0.10 -0.04 2.09 1.93 1dliA1 GLU 145 HB3 -0.79 -0.00 0.14 -0.04 1.99 1.29 1dliA1 GLU 145 HG2 -0.76 -0.00 0.04 -0.04 2.34 1.58 1dliA1 GLU 145 HG3 -0.23 0.05 0.12 -0.04 2.34 2.23 1dliA1 SER 146 H 0.02 0.11 0.24 -0.55 8.46 8.28 1dliA1 SER 146 HA 0.07 0.12 0.43 -0.75 4.49 4.35 1dliA1 SER 146 HB2 0.02 0.05 0.16 -0.04 3.95 4.14 1dliA1 SER 146 HB3 -0.01 -0.08 -0.22 -0.04 3.93 3.57 1dliA1 LYS 147 H 0.03 0.33 -0.51 -0.55 8.42 7.72 1dliA1 LYS 147 HA 0.07 0.06 0.67 -0.75 4.32 4.37 1dliA1 LYS 147 HB2 0.04 0.04 -0.03 -0.04 1.87 1.88 1dliA1 LYS 147 HB3 0.07 -0.02 0.15 -0.04 1.79 1.96 1dliA1 LYS 147 HG2 -0.09 0.09 -0.04 -0.04 1.46 1.37 1dliA1 LYS 147 HG3 -0.02 0.01 -0.45 -0.04 1.46 0.96 1dliA1 LYS 147 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.55 1dliA1 LYS 147 HD3 -0.20 0.01 -0.02 -0.04 1.68 1.44 1dliA1 LYS 147 HE2 -0.20 0.01 -0.01 -0.04 2.99 2.75 1dliA1 LYS 147 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1dliA1 ALA 148 H 0.10 0.01 0.07 -0.55 8.40 8.03 1dliA1 ALA 148 HA 0.07 0.13 0.32 -0.75 4.34 4.11 1dliA1 ALA 148 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 1dliA1 LEU 149 H 0.07 -0.04 -0.03 -0.55 8.37 7.82 1dliA1 LEU 149 HA -0.05 0.26 0.60 -0.75 4.35 4.41 1dliA1 LEU 149 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 1dliA1 LEU 149 HB3 0.04 -0.21 -0.02 -0.04 1.64 1.40 1dliA1 LEU 149 HG -0.27 0.02 -0.29 -0.04 1.64 1.07 1dliA1 LEU 149 HD13 -0.20 0.06 0.02 -0.04 0.93 0.77 1dliA1 LEU 149 HD23 -0.62 0.02 -0.26 -0.04 0.89 -0.00 1dliA1 TYR 150 H 0.04 -0.14 -0.21 -0.55 8.29 7.43 1dliA1 TYR 150 HA -0.44 0.14 0.32 -0.75 4.56 3.83 1dliA1 TYR 150 HB2 -0.46 -0.08 0.10 -0.04 3.06 2.57 1dliA1 TYR 150 HB3 -0.13 -0.01 0.09 -0.04 2.98 2.90 1dliA1 TYR 150 HD2 -0.51 -0.01 -0.13 -0.04 7.15 6.46 1dliA1 TYR 150 HE2 -0.17 0.05 -0.04 -0.04 6.85 6.65 1dliA1 ASP 151 H 0.11 0.53 -0.26 -0.55 8.40 8.23 1dliA1 ASP 151 HA 0.04 0.16 0.28 -0.75 4.63 4.35 1dliA1 ASP 151 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 1dliA1 ASP 151 HB3 0.08 -0.01 -0.04 -0.04 2.70 2.69 1dliA1 ASN 152 H -0.08 0.23 -0.53 -0.55 8.53 7.61 1dliA1 ASN 152 HA -0.06 0.13 0.78 -0.75 4.76 4.85 1dliA1 ASN 152 HB2 -0.08 -0.00 0.10 -0.04 2.88 2.85 1dliA1 ASN 152 HB3 -0.09 0.09 -0.03 -0.04 2.79 2.72 1dliA1 ASN 152 HD21 0.00 -0.13 -0.05 -0.04 7.03 6.81 1dliA1 ASN 152 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.60 1dliA1 LEU 153 H -0.27 0.28 -0.14 -0.55 8.37 7.69 1dliA1 LEU 153 HA -0.34 0.18 0.65 -0.75 4.35 4.08 1dliA1 LEU 153 HB2 -0.59 0.02 0.14 -0.04 1.64 1.17 1dliA1 LEU 153 HB3 -0.80 -0.07 0.09 -0.04 1.64 0.82 1dliA1 LEU 153 HG -0.27 0.05 -0.06 -0.04 1.64 1.31 1dliA1 LEU 153 HD13 -0.11 -0.05 -0.08 -0.04 0.93 0.65 1dliA1 LEU 153 HD23 -0.14 0.04 -0.01 -0.04 0.89 0.73 1dliA1 TYR 154 H -0.30 0.31 -0.19 -0.55 8.29 7.56 1dliA1 TYR 154 HA -0.16 0.14 0.71 -0.75 4.56 4.50 1dliA1 TYR 154 HB2 -0.54 -0.04 0.09 -0.04 3.06 2.53 1dliA1 TYR 154 HB3 -0.19 -0.02 0.08 -0.04 2.98 2.81 1dliA1 TYR 154 HD2 -0.79 0.05 -0.03 -0.04 7.15 6.34 1dliA1 TYR 154 HE2 -0.19 -0.00 -0.11 -0.04 6.85 6.51 1dliA1 PRO 155 HA 0.01 -0.02 0.58 -0.51 4.44 4.51 1dliA1 PRO 155 HB2 0.02 0.02 -0.08 -0.04 2.28 2.20 1dliA1 PRO 155 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 1dliA1 PRO 155 HG2 -0.05 -0.02 -0.14 -0.04 2.03 1.78 1dliA1 PRO 155 HG3 -0.07 0.12 -0.12 -0.04 2.03 1.92 1dliA1 PRO 155 HD2 -0.14 0.13 -0.29 -0.04 3.68 3.34 1dliA1 PRO 155 HD3 -0.14 0.23 -0.66 -0.04 3.65 3.04 1dliA1 SER 156 H -0.00 0.05 0.18 -0.55 8.46 8.15 1dliA1 SER 156 HA -0.04 0.08 0.42 -0.75 4.49 4.20 1dliA1 SER 156 HB2 -0.13 0.00 0.00 -0.04 3.95 3.78 1dliA1 SER 156 HB3 -0.08 -0.02 0.11 -0.04 3.93 3.91 1dliA1 ARG 157 H -0.02 0.13 -0.03 -0.55 8.46 7.99 1dliA1 ARG 157 HA -0.03 0.26 0.35 -0.75 4.34 4.17 1dliA1 ARG 157 HB2 -0.04 0.05 0.02 -0.04 1.90 1.89 1dliA1 ARG 157 HB3 -0.09 0.11 -0.21 -0.04 1.80 1.57 1dliA1 ARG 157 HG2 -0.03 -0.02 -0.42 -0.04 1.67 1.17 1dliA1 ARG 157 HG3 -0.14 -0.03 -0.20 -0.04 1.67 1.26 1dliA1 ARG 157 HD2 -0.28 -0.00 -0.27 -0.04 3.22 2.62 1dliA1 ARG 157 HD3 -0.43 -0.06 -0.10 -0.04 3.22 2.59 1dliA1 ILE 158 H 0.00 0.68 0.24 -0.55 8.25 8.62 1dliA1 ILE 158 HA 0.08 0.13 0.92 -0.75 4.18 4.56 1dliA1 ILE 158 HB -0.03 0.04 0.09 -0.04 1.89 1.95 1dliA1 ILE 158 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 1dliA1 ILE 158 HG13 -0.02 -0.05 -0.54 -0.04 1.21 0.56 1dliA1 ILE 158 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.68 1dliA1 ILE 158 HD13 -0.09 0.06 -0.23 -0.04 0.88 0.58 1dliA1 ILE 159 H 0.08 0.28 0.12 -0.55 8.25 8.17 1dliA1 ILE 159 HA 0.05 0.42 1.08 -0.75 4.18 4.97 1dliA1 ILE 159 HB 0.13 -0.02 0.05 -0.04 1.89 2.01 1dliA1 ILE 159 HG12 0.07 0.06 -0.15 -0.04 1.49 1.43 1dliA1 ILE 159 HG13 0.15 -0.07 -0.56 -0.04 1.21 0.70 1dliA1 ILE 159 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.78 1dliA1 ILE 159 HD13 0.17 -0.02 -0.15 -0.04 0.88 0.85 1dliA1 VAL 160 H 0.04 0.60 0.38 -0.55 8.24 8.71 1dliA1 VAL 160 HA 0.02 0.18 0.96 -0.75 4.13 4.54 1dliA1 VAL 160 HB 0.07 -0.02 0.04 -0.04 2.12 2.17 1dliA1 VAL 160 HG13 0.11 0.06 -0.00 -0.04 0.97 1.09 1dliA1 VAL 160 HG23 0.15 0.00 -0.17 -0.04 0.95 0.89 1dliA1 SER 161 H 0.05 0.46 0.31 -0.55 8.46 8.74 1dliA1 SER 161 HA 0.07 0.33 1.00 -0.75 4.49 5.12 1dliA1 SER 161 HB2 0.10 -0.17 -0.06 -0.04 3.95 3.78 1dliA1 SER 161 HB3 0.15 0.03 0.05 -0.04 3.93 4.12 1dliA1 CYS 162 H 0.05 0.46 0.27 -0.55 8.50 8.74 1dliA1 CYS 162 HA 0.03 0.01 0.38 -0.75 4.58 4.25 1dliA1 CYS 162 HB2 0.03 -0.00 0.08 -0.04 2.97 3.03 1dliA1 CYS 162 HB3 0.04 0.25 -0.08 -0.04 2.97 3.13 1dliA1 GLU 163 H 0.02 0.18 0.15 -0.55 8.60 8.40 1dliA1 GLU 163 HA 0.02 0.13 0.86 -0.75 4.29 4.55 1dliA1 GLU 163 HB2 0.02 0.06 0.02 -0.04 2.09 2.14 1dliA1 GLU 163 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 1dliA1 GLU 163 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 1dliA1 GLU 163 HG3 0.02 0.09 0.04 -0.04 2.34 2.44 1dliA1 GLU 164 H 0.02 0.11 0.16 -0.55 8.60 8.34 1dliA1 GLU 164 HA 0.01 0.14 0.39 -0.75 4.29 4.08 1dliA1 GLU 164 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1dliA1 GLU 164 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 1dliA1 GLU 164 HG2 0.01 0.00 -0.00 -0.04 2.34 2.31 1dliA1 GLU 164 HG3 0.01 0.04 -0.18 -0.04 2.34 2.17 1dliA1 ASN 165 H 0.01 -0.02 -0.22 -0.55 8.53 7.75 1dliA1 ASN 165 HA 0.01 0.29 0.82 -0.75 4.76 5.13 1dliA1 ASN 165 HB2 0.01 -0.07 0.05 -0.04 2.88 2.83 1dliA1 ASN 165 HB3 0.01 0.05 0.17 -0.04 2.79 2.97 1dliA1 ASN 165 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1dliA1 ASN 165 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1dliA1 ASP 166 H 0.01 0.41 -0.46 -0.55 8.40 7.81 1dliA1 ASP 166 HA 0.01 0.05 0.61 -0.75 4.63 4.54 1dliA1 ASP 166 HB2 0.01 0.20 0.06 -0.04 2.71 2.95 1dliA1 ASP 166 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 1dliA1 SER 167 H 0.01 0.05 0.15 -0.55 8.46 8.12 1dliA1 SER 167 HA 0.01 0.23 0.45 -0.75 4.49 4.42 1dliA1 SER 167 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 1dliA1 SER 167 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 1dliA1 PRO 168 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1dliA1 PRO 168 HB2 0.01 0.02 0.07 -0.04 2.28 2.35 1dliA1 PRO 168 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1dliA1 PRO 168 HG2 0.01 0.07 0.10 -0.04 2.03 2.16 1dliA1 PRO 168 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1dliA1 PRO 168 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 1dliA1 PRO 168 HD3 0.01 0.21 0.23 -0.04 3.65 4.06 1dliA1 LYS 169 H 0.01 0.11 -0.22 -0.55 8.42 7.76 1dliA1 LYS 169 HA 0.02 0.14 0.49 -0.75 4.32 4.22 1dliA1 LYS 169 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1dliA1 LYS 169 HB3 0.02 -0.08 0.09 -0.04 1.79 1.78 1dliA1 LYS 169 HG2 0.03 0.12 0.01 -0.04 1.46 1.59 1dliA1 LYS 169 HG3 0.02 -0.02 -0.23 -0.04 1.46 1.19 1dliA1 LYS 169 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 1dliA1 LYS 169 HD3 0.03 -0.02 0.04 -0.04 1.68 1.68 1dliA1 LYS 169 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1dliA1 LYS 169 HE3 0.07 0.03 0.03 -0.04 2.99 3.08 1dliA1 VAL 170 H 0.01 0.05 -0.17 -0.55 8.24 7.59 1dliA1 VAL 170 HA 0.01 0.10 0.45 -0.75 4.13 3.94 1dliA1 VAL 170 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 1dliA1 VAL 170 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 1dliA1 VAL 170 HG23 0.00 0.00 -0.10 -0.04 0.95 0.82 1dliA1 LYS 171 H 0.02 0.53 -0.23 -0.55 8.42 8.18 1dliA1 LYS 171 HA 0.02 0.02 0.43 -0.75 4.32 4.04 1dliA1 LYS 171 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 1dliA1 LYS 171 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.70 1dliA1 LYS 171 HG2 0.02 -0.07 -0.08 -0.04 1.46 1.29 1dliA1 LYS 171 HG3 0.01 0.09 -0.23 -0.04 1.46 1.29 1dliA1 LYS 171 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 1dliA1 LYS 171 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 1dliA1 LYS 171 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 1dliA1 LYS 171 HE3 0.01 0.18 -0.04 -0.04 2.99 3.10 1dliA1 ALA 172 H 0.02 0.48 -0.22 -0.55 8.40 8.14 1dliA1 ALA 172 HA 0.02 0.02 0.39 -0.75 4.34 4.02 1dliA1 ALA 172 HB3 0.02 0.02 0.13 -0.04 1.41 1.55 1dliA1 ASP 173 H 0.03 0.65 -0.10 -0.55 8.40 8.43 1dliA1 ASP 173 HA 0.05 0.06 0.43 -0.75 4.63 4.42 1dliA1 ASP 173 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1dliA1 ASP 173 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.62 1dliA1 ALA 174 H 0.04 0.48 -0.31 -0.55 8.40 8.06 1dliA1 ALA 174 HA 0.08 -0.02 0.31 -0.75 4.34 3.97 1dliA1 ALA 174 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 1dliA1 GLU 175 H 0.04 0.49 -0.23 -0.55 8.60 8.35 1dliA1 GLU 175 HA 0.03 0.01 0.33 -0.75 4.29 3.90 1dliA1 GLU 175 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 1dliA1 GLU 175 HB3 0.02 0.00 0.09 -0.04 1.99 2.06 1dliA1 GLU 175 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1dliA1 GLU 175 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 1dliA1 LYS 176 H 0.05 0.59 -0.17 -0.55 8.42 8.33 1dliA1 LYS 176 HA 0.02 0.01 0.37 -0.75 4.32 3.97 1dliA1 LYS 176 HB2 0.04 0.17 0.14 -0.04 1.87 2.19 1dliA1 LYS 176 HB3 0.07 0.05 0.09 -0.04 1.79 1.96 1dliA1 LYS 176 HG2 0.05 -0.00 -0.09 -0.04 1.46 1.38 1dliA1 LYS 176 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 1dliA1 LYS 176 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 1dliA1 LYS 176 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1dliA1 LYS 176 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1dliA1 LYS 176 HE3 0.03 0.10 -0.06 -0.04 2.99 3.01 1dliA1 PHE 177 H 0.18 0.66 -0.23 -0.55 8.34 8.39 1dliA1 PHE 177 HA -0.01 0.04 0.39 -0.75 4.62 4.29 1dliA1 PHE 177 HB2 -0.01 0.01 0.03 -0.04 3.15 3.14 1dliA1 PHE 177 HB3 -0.02 0.10 0.08 -0.04 3.06 3.18 1dliA1 PHE 177 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.14 1dliA1 PHE 177 HE2 -0.05 0.02 -0.10 -0.04 7.38 7.21 1dliA1 PHE 177 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.09 1dliA1 ALA 178 H 0.05 0.48 -0.22 -0.55 8.40 8.17 1dliA1 ALA 178 HA -0.19 -0.01 0.30 -0.75 4.34 3.68 1dliA1 ALA 178 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1dliA1 LEU 179 H -0.05 0.51 -0.24 -0.55 8.37 8.04 1dliA1 LEU 179 HA -0.07 0.04 0.54 -0.75 4.35 4.10 1dliA1 LEU 179 HB2 -0.03 0.08 0.06 -0.04 1.64 1.72 1dliA1 LEU 179 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1dliA1 LEU 179 HG -0.02 0.25 0.02 -0.04 1.64 1.86 1dliA1 LEU 179 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1dliA1 LEU 179 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.71 1dliA1 LEU 180 H -0.13 0.47 -0.23 -0.55 8.37 7.94 1dliA1 LEU 180 HA -0.07 0.05 0.49 -0.75 4.35 4.06 1dliA1 LEU 180 HB2 -0.19 0.08 0.16 -0.04 1.64 1.66 1dliA1 LEU 180 HB3 -0.10 -0.04 -0.08 -0.04 1.64 1.38 1dliA1 LEU 180 HG 0.01 0.09 -0.01 -0.04 1.64 1.69 1dliA1 LEU 180 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 1dliA1 LEU 180 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.82 1dliA1 LEU 181 H -0.36 0.45 -0.23 -0.55 8.37 7.69 1dliA1 LEU 181 HA -0.21 0.04 0.39 -0.75 4.35 3.83 1dliA1 LEU 181 HB2 -0.29 0.12 0.09 -0.04 1.64 1.52 1dliA1 LEU 181 HB3 -0.20 -0.03 0.00 -0.04 1.64 1.38 1dliA1 LEU 181 HG -1.15 0.14 -0.02 -0.04 1.64 0.57 1dliA1 LEU 181 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.60 1dliA1 LEU 181 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.53 1dliA1 LYS 182 H -0.14 0.31 -0.19 -0.55 8.42 7.85 1dliA1 LYS 182 HA -0.09 0.05 0.37 -0.75 4.32 3.90 1dliA1 LYS 182 HB2 -0.07 -0.00 0.07 -0.04 1.87 1.83 1dliA1 LYS 182 HB3 -0.07 -0.02 0.16 -0.04 1.79 1.82 1dliA1 LYS 182 HG2 -0.05 0.04 -0.20 -0.04 1.46 1.21 1dliA1 LYS 182 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1dliA1 LYS 182 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1dliA1 LYS 182 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.51 1dliA1 LYS 182 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1dliA1 LYS 182 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1dliA1 SER 183 H -0.07 0.55 -0.08 -0.55 8.46 8.30 1dliA1 SER 183 HA -0.05 0.09 0.43 -0.75 4.49 4.20 1dliA1 SER 183 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 1dliA1 SER 183 HB3 -0.04 -0.09 0.11 -0.04 3.93 3.87 1dliA1 ALA 184 H -0.08 0.24 -0.53 -0.55 8.40 7.47 1dliA1 ALA 184 HA -0.04 0.02 0.53 -0.75 4.34 4.10 1dliA1 ALA 184 HB3 -0.06 -0.00 0.05 -0.04 1.41 1.35 1dliA1 ALA 185 H -0.10 0.27 -0.31 -0.55 8.40 7.71 1dliA1 ALA 185 HA -0.21 -0.09 0.57 -0.75 4.34 3.86 1dliA1 ALA 185 HB3 -0.15 0.05 0.14 -0.04 1.41 1.41 1dliA1 LYS 186 H -0.46 0.23 0.38 -0.55 8.42 8.02 1dliA1 LYS 186 HA -0.10 0.19 0.72 -0.75 4.32 4.37 1dliA1 LYS 186 HB2 -0.63 -0.07 0.07 -0.04 1.87 1.20 1dliA1 LYS 186 HB3 -0.05 -0.09 0.10 -0.04 1.79 1.72 1dliA1 LYS 186 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 1dliA1 LYS 186 HG3 -0.14 0.06 0.04 -0.04 1.46 1.38 1dliA1 LYS 186 HD2 0.18 -0.02 -0.00 -0.04 1.69 1.81 1dliA1 LYS 186 HD3 0.09 -0.09 0.00 -0.04 1.68 1.64 1dliA1 LYS 186 HE2 0.15 -0.07 -0.00 -0.04 2.99 3.02 1dliA1 LYS 186 HE3 0.09 -0.01 0.02 -0.04 2.99 3.05 1dliA1 LYS 187 H -0.29 0.33 0.08 -0.55 8.42 7.98 1dliA1 LYS 187 HA 0.07 -0.04 0.53 -0.75 4.32 4.13 1dliA1 LYS 187 HB2 0.08 -0.05 0.13 -0.04 1.87 1.99 1dliA1 LYS 187 HB3 -0.07 0.10 0.01 -0.04 1.79 1.79 1dliA1 LYS 187 HG2 0.01 -0.09 -0.29 -0.04 1.46 1.05 1dliA1 LYS 187 HG3 0.08 -0.09 0.00 -0.04 1.46 1.41 1dliA1 LYS 187 HD2 0.08 -0.07 -0.15 -0.04 1.69 1.51 1dliA1 LYS 187 HD3 -0.00 0.19 -0.21 -0.04 1.68 1.62 1dliA1 LYS 187 HE2 -0.00 0.02 -0.20 -0.04 2.99 2.77 1dliA1 LYS 187 HE3 0.02 -0.10 -0.08 -0.04 2.99 2.79 1dliA1 ASN 188 H 0.02 -0.00 0.11 -0.55 8.53 8.11 1dliA1 ASN 188 HA -0.02 0.29 0.61 -0.75 4.76 4.89 1dliA1 ASN 188 HB2 0.01 0.04 0.07 -0.04 2.88 2.96 1dliA1 ASN 188 HB3 0.00 -0.10 0.13 -0.04 2.79 2.78 1dliA1 ASN 188 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.94 1dliA1 ASN 188 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 1dliA1 ASN 189 H -0.00 0.05 -0.02 -0.55 8.53 8.01 1dliA1 ASN 189 HA -0.02 0.33 1.02 -0.75 4.76 5.34 1dliA1 ASN 189 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.95 1dliA1 ASN 189 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 1dliA1 ASN 189 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 1dliA1 ASN 189 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.67 1dliA1 VAL 190 H -0.03 0.37 -0.25 -0.55 8.24 7.78 1dliA1 VAL 190 HA -0.03 0.20 0.58 -0.75 4.13 4.13 1dliA1 VAL 190 HB -0.04 0.01 -0.00 -0.04 2.12 2.04 1dliA1 VAL 190 HG13 -0.04 0.03 -0.37 -0.04 0.97 0.56 1dliA1 VAL 190 HG23 -0.05 0.03 -0.26 -0.04 0.95 0.64 1dliA1 PRO 191 HA -0.02 0.01 0.44 -0.51 4.44 4.35 1dliA1 PRO 191 HB2 -0.03 -0.07 0.03 -0.04 2.28 2.17 1dliA1 PRO 191 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.01 1dliA1 PRO 191 HG2 -0.04 0.04 0.15 -0.04 2.03 2.13 1dliA1 PRO 191 HG3 -0.03 0.03 0.11 -0.04 2.03 2.10 1dliA1 PRO 191 HD2 -0.04 0.20 0.27 -0.04 3.68 4.07 1dliA1 PRO 191 HD3 -0.03 0.35 0.41 -0.04 3.65 4.34 1dliA1 VAL 192 H -0.02 0.17 0.21 -0.55 8.24 8.06 1dliA1 VAL 192 HA -0.01 0.26 1.01 -0.75 4.13 4.64 1dliA1 VAL 192 HB -0.01 -0.05 0.12 -0.04 2.12 2.13 1dliA1 VAL 192 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1dliA1 VAL 192 HG23 -0.03 0.06 -0.13 -0.04 0.95 0.81 1dliA1 LEU 193 H 0.01 0.81 0.38 -0.55 8.37 9.03 1dliA1 LEU 193 HA 0.01 0.17 0.99 -0.75 4.35 4.76 1dliA1 LEU 193 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1dliA1 LEU 193 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.54 1dliA1 LEU 193 HG -0.01 0.01 -0.33 -0.04 1.64 1.27 1dliA1 LEU 193 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1dliA1 LEU 193 HD23 -0.01 0.05 -0.05 -0.04 0.89 0.84 1dliA1 ILE 194 H 0.02 0.25 0.17 -0.55 8.25 8.13 1dliA1 ILE 194 HA 0.04 0.46 0.98 -0.75 4.18 4.90 1dliA1 ILE 194 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 1dliA1 ILE 194 HG12 0.01 -0.05 -0.22 -0.04 1.49 1.20 1dliA1 ILE 194 HG13 0.02 -0.00 -0.08 -0.04 1.21 1.10 1dliA1 ILE 194 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1dliA1 ILE 194 HD13 0.03 0.03 -0.12 -0.04 0.88 0.78 1dliA1 MET 195 H 0.05 0.42 0.26 -0.55 8.47 8.65 1dliA1 MET 195 HA 0.03 0.16 0.70 -0.75 4.52 4.66 1dliA1 MET 195 HB2 0.04 -0.14 0.14 -0.04 2.15 2.16 1dliA1 MET 195 HB3 0.04 0.13 -0.20 -0.04 2.03 1.96 1dliA1 MET 195 HG2 0.07 0.05 -0.23 -0.04 2.63 2.48 1dliA1 MET 195 HG3 0.09 0.02 -0.24 -0.04 2.56 2.39 1dliA1 MET 195 HE3 0.05 0.03 -0.18 -0.04 2.10 1.95 1dliA1 GLY 196 H 0.04 0.13 0.19 -0.55 8.43 8.25 1dliA1 GLY 196 HA2 0.05 0.20 0.54 -0.51 4.01 4.29 1dliA1 GLY 196 HA3 0.04 0.02 0.39 -0.51 4.01 3.95 1dliA1 ALA 197 H 0.06 0.19 0.16 -0.55 8.40 8.27 1dliA1 ALA 197 HA 0.16 0.16 0.44 -0.75 4.34 4.34 1dliA1 ALA 197 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 1dliA1 SER 198 H 0.05 0.15 -0.03 -0.55 8.46 8.09 1dliA1 SER 198 HA 0.04 -0.07 0.45 -0.75 4.49 4.16 1dliA1 SER 198 HB2 0.03 0.04 0.06 -0.04 3.95 4.05 1dliA1 SER 198 HB3 0.03 0.13 0.02 -0.04 3.93 4.07 1dliA1 GLU 199 H 0.07 0.05 -0.40 -0.55 8.60 7.77 1dliA1 GLU 199 HA 0.07 0.09 0.41 -0.75 4.29 4.11 1dliA1 GLU 199 HB2 0.07 0.06 0.12 -0.04 2.09 2.29 1dliA1 GLU 199 HB3 0.06 0.08 -0.05 -0.04 1.99 2.04 1dliA1 GLU 199 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 1dliA1 GLU 199 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 1dliA1 ALA 200 H 0.14 0.52 -0.11 -0.55 8.40 8.41 1dliA1 ALA 200 HA 0.20 0.05 0.32 -0.75 4.34 4.16 1dliA1 ALA 200 HB3 0.27 0.01 -0.03 -0.04 1.41 1.62 1dliA1 GLU 201 H 0.15 0.72 -0.03 -0.55 8.60 8.90 1dliA1 GLU 201 HA -0.09 0.02 0.37 -0.75 4.29 3.84 1dliA1 GLU 201 HB2 -0.03 -0.02 0.19 -0.04 2.09 2.19 1dliA1 GLU 201 HB3 -0.16 0.07 -0.13 -0.04 1.99 1.74 1dliA1 GLU 201 HG2 -0.69 0.06 -0.04 -0.04 2.34 1.63 1dliA1 GLU 201 HG3 -0.20 0.11 0.02 -0.04 2.34 2.22 1dliA1 ALA 202 H 0.12 0.59 -0.20 -0.55 8.40 8.37 1dliA1 ALA 202 HA 0.14 -0.04 0.41 -0.75 4.34 4.09 1dliA1 ALA 202 HB3 0.27 0.03 0.12 -0.04 1.41 1.79 1dliA1 VAL 203 H 0.21 0.60 -0.09 -0.55 8.24 8.40 1dliA1 VAL 203 HA 0.21 0.00 0.30 -0.75 4.13 3.88 1dliA1 VAL 203 HB 0.25 0.12 0.12 -0.04 2.12 2.58 1dliA1 VAL 203 HG13 0.22 -0.01 -0.22 -0.04 0.97 0.92 1dliA1 VAL 203 HG23 0.11 0.06 -0.03 -0.04 0.95 1.05 1dliA1 LYS 204 H 0.29 0.45 -0.21 -0.55 8.42 8.39 1dliA1 LYS 204 HA 0.37 0.04 0.40 -0.75 4.32 4.37 1dliA1 LYS 204 HB2 0.24 -0.01 0.10 -0.04 1.87 2.17 1dliA1 LYS 204 HB3 0.24 0.17 0.18 -0.04 1.79 2.34 1dliA1 LYS 204 HG2 0.17 -0.08 0.01 -0.04 1.46 1.52 1dliA1 LYS 204 HG3 0.12 -0.03 -0.40 -0.04 1.46 1.11 1dliA1 LYS 204 HD2 -0.06 0.01 0.06 -0.04 1.69 1.66 1dliA1 LYS 204 HD3 0.05 -0.07 0.05 -0.04 1.68 1.67 1dliA1 LYS 204 HE2 0.14 -0.14 0.05 -0.04 2.99 3.00 1dliA1 LYS 204 HE3 0.29 0.01 0.09 -0.04 2.99 3.34 1dliA1 LEU 205 H 0.09 0.48 -0.03 -0.55 8.37 8.37 1dliA1 LEU 205 HA -0.01 -0.04 0.41 -0.75 4.35 3.95 1dliA1 LEU 205 HB2 -0.15 0.08 0.16 -0.04 1.64 1.69 1dliA1 LEU 205 HB3 -0.23 -0.04 0.03 -0.04 1.64 1.36 1dliA1 LEU 205 HG -0.06 0.19 0.09 -0.04 1.64 1.82 1dliA1 LEU 205 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.60 1dliA1 LEU 205 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1dliA1 PHE 206 H 0.20 0.96 -0.02 -0.55 8.34 8.94 1dliA1 PHE 206 HA 0.07 -0.01 0.44 -0.75 4.62 4.37 1dliA1 PHE 206 HB2 0.06 0.13 0.04 -0.04 3.15 3.34 1dliA1 PHE 206 HB3 0.06 -0.03 -0.02 -0.04 3.06 3.03 1dliA1 PHE 206 HD2 0.07 0.03 -0.03 -0.04 7.28 7.31 1dliA1 PHE 206 HE2 0.12 -0.03 -0.02 -0.04 7.38 7.41 1dliA1 PHE 206 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1dliA1 ALA 207 H 0.20 0.61 -0.22 -0.55 8.40 8.45 1dliA1 ALA 207 HA 0.10 0.04 0.48 -0.75 4.34 4.21 1dliA1 ALA 207 HB3 0.11 0.02 0.12 -0.04 1.41 1.63 1dliA1 ASN 208 H 0.11 0.61 0.03 -0.55 8.53 8.73 1dliA1 ASN 208 HA 0.05 0.00 0.44 -0.75 4.76 4.50 1dliA1 ASN 208 HB2 0.04 0.16 0.12 -0.04 2.88 3.16 1dliA1 ASN 208 HB3 0.01 -0.10 -0.07 -0.04 2.79 2.59 1dliA1 ASN 208 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.01 1dliA1 ASN 208 HD22 0.04 -0.03 -0.10 -0.04 7.74 7.61 1dliA1 THR 209 H 0.03 0.60 -0.27 -0.55 8.28 8.10 1dliA1 THR 209 HA -0.08 -0.02 0.47 -0.75 4.39 4.00 1dliA1 THR 209 HB -0.00 0.11 0.13 -0.04 4.32 4.52 1dliA1 THR 209 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 1dliA1 TYR 210 H 0.18 0.52 -0.30 -0.55 8.29 8.14 1dliA1 TYR 210 HA 0.02 0.01 0.49 -0.75 4.56 4.32 1dliA1 TYR 210 HB2 0.05 0.07 0.17 -0.04 3.06 3.31 1dliA1 TYR 210 HB3 0.01 0.14 0.21 -0.04 2.98 3.30 1dliA1 TYR 210 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.96 1dliA1 TYR 210 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1dliA1 LEU 211 H 0.12 0.52 -0.03 -0.55 8.37 8.44 1dliA1 LEU 211 HA 0.09 0.07 0.43 -0.75 4.35 4.18 1dliA1 LEU 211 HB2 0.02 0.08 0.18 -0.04 1.64 1.88 1dliA1 LEU 211 HB3 0.03 -0.08 0.05 -0.04 1.64 1.60 1dliA1 LEU 211 HG 0.01 0.16 0.07 -0.04 1.64 1.84 1dliA1 LEU 211 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 1dliA1 LEU 211 HD23 -0.55 -0.00 0.02 -0.04 0.89 0.32 1dliA1 ALA 212 H -0.09 0.55 -0.22 -0.55 8.40 8.09 1dliA1 ALA 212 HA -0.39 -0.06 0.44 -0.75 4.34 3.58 1dliA1 ALA 212 HB3 -0.71 0.02 0.11 -0.04 1.41 0.78 1dliA1 LEU 213 H -0.14 0.62 -0.16 -0.55 8.37 8.14 1dliA1 LEU 213 HA -0.06 -0.06 0.37 -0.75 4.35 3.85 1dliA1 LEU 213 HB2 -0.15 -0.01 0.17 -0.04 1.64 1.61 1dliA1 LEU 213 HB3 -0.37 0.26 0.34 -0.04 1.64 1.82 1dliA1 LEU 213 HG -0.35 0.04 -0.16 -0.04 1.64 1.12 1dliA1 LEU 213 HD13 -0.10 -0.03 0.00 -0.04 0.93 0.76 1dliA1 LEU 213 HD23 -0.26 -0.02 0.01 -0.04 0.89 0.58 1dliA1 ARG 214 H -0.15 0.67 -0.09 -0.55 8.46 8.33 1dliA1 ARG 214 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1dliA1 ARG 214 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 1dliA1 ARG 214 HB3 0.27 0.06 0.19 -0.04 1.80 2.28 1dliA1 ARG 214 HG2 0.45 0.02 -0.03 -0.04 1.67 2.07 1dliA1 ARG 214 HG3 0.27 -0.05 0.08 -0.04 1.67 1.93 1dliA1 ARG 214 HD2 0.25 -0.06 0.01 -0.04 3.22 3.39 1dliA1 ARG 214 HD3 0.36 -0.09 0.06 -0.04 3.22 3.50 1dliA1 VAL 215 H 0.17 0.52 -0.04 -0.55 8.24 8.35 1dliA1 VAL 215 HA 0.19 0.04 0.38 -0.75 4.13 3.99 1dliA1 VAL 215 HB 0.21 0.09 0.18 -0.04 2.12 2.56 1dliA1 VAL 215 HG13 0.18 -0.03 -0.22 -0.04 0.97 0.85 1dliA1 VAL 215 HG23 0.07 0.04 0.06 -0.04 0.95 1.07 1dliA1 ALA 216 H 0.18 0.73 -0.04 -0.55 8.40 8.72 1dliA1 ALA 216 HA 0.17 -0.06 0.39 -0.75 4.34 4.08 1dliA1 ALA 216 HB3 0.19 0.03 0.10 -0.04 1.41 1.68 1dliA1 TYR 217 H 0.16 0.59 -0.23 -0.55 8.29 8.27 1dliA1 TYR 217 HA -0.08 0.00 0.44 -0.75 4.56 4.18 1dliA1 TYR 217 HB2 -0.15 0.05 0.11 -0.04 3.06 3.04 1dliA1 TYR 217 HB3 -0.27 0.14 0.20 -0.04 2.98 3.00 1dliA1 TYR 217 HD2 -0.50 0.02 -0.04 -0.04 7.15 6.59 1dliA1 TYR 217 HE2 -0.23 0.00 -0.04 -0.04 6.85 6.55 1dliA1 PHE 218 H 0.18 0.65 0.06 -0.55 8.34 8.68 1dliA1 PHE 218 HA -0.06 0.01 0.47 -0.75 4.62 4.28 1dliA1 PHE 218 HB2 0.06 0.10 0.08 -0.04 3.15 3.34 1dliA1 PHE 218 HB3 0.04 -0.03 -0.04 -0.04 3.06 2.99 1dliA1 PHE 218 HD2 0.07 0.05 0.07 -0.04 7.28 7.42 1dliA1 PHE 218 HE2 0.05 0.01 0.02 -0.04 7.38 7.42 1dliA1 PHE 218 HZ 0.03 0.05 -0.04 -0.04 7.32 7.33 1dliA1 ASN 219 H 0.12 0.50 -0.43 -0.55 8.53 8.17 1dliA1 ASN 219 HA 0.09 0.00 0.60 -0.75 4.76 4.70 1dliA1 ASN 219 HB2 0.10 0.09 0.13 -0.04 2.88 3.16 1dliA1 ASN 219 HB3 0.08 -0.02 -0.00 -0.04 2.79 2.81 1dliA1 ASN 219 HD21 0.10 -0.21 -0.21 -0.04 7.03 6.66 1dliA1 ASN 219 HD22 0.11 -0.02 -0.16 -0.04 7.74 7.63 1dliA1 GLU 220 H -0.07 0.59 -0.05 -0.55 8.60 8.53 1dliA1 GLU 220 HA -0.07 0.03 0.51 -0.75 4.29 4.00 1dliA1 GLU 220 HB2 -0.19 0.09 0.17 -0.04 2.09 2.12 1dliA1 GLU 220 HB3 -0.10 -0.06 0.07 -0.04 1.99 1.86 1dliA1 GLU 220 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.23 1dliA1 GLU 220 HG3 -0.01 0.38 0.13 -0.04 2.34 2.80 1dliA1 LEU 221 H -0.26 0.64 -0.10 -0.55 8.37 8.11 1dliA1 LEU 221 HA -0.18 0.03 0.46 -0.75 4.35 3.91 1dliA1 LEU 221 HB2 -0.50 0.05 0.09 -0.04 1.64 1.24 1dliA1 LEU 221 HB3 -0.11 0.13 0.16 -0.04 1.64 1.78 1dliA1 LEU 221 HG -0.11 -0.03 0.00 -0.04 1.64 1.46 1dliA1 LEU 221 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 1dliA1 LEU 221 HD23 0.06 -0.03 -0.25 -0.04 0.89 0.64 1dliA1 ASP 222 H 0.00 0.43 -0.29 -0.55 8.40 8.00 1dliA1 ASP 222 HA 0.05 -0.03 0.42 -0.75 4.63 4.32 1dliA1 ASP 222 HB2 0.07 0.11 0.21 -0.04 2.71 3.06 1dliA1 ASP 222 HB3 0.07 0.10 0.17 -0.04 2.70 2.99 1dliA1 THR 223 H -0.03 0.57 -0.15 -0.55 8.28 8.12 1dliA1 THR 223 HA -0.14 0.01 0.39 -0.75 4.39 3.90 1dliA1 THR 223 HB -0.18 0.12 0.18 -0.04 4.32 4.39 1dliA1 THR 223 HG23 -1.01 -0.02 -0.12 -0.04 1.22 0.03 1dliA1 TYR 224 H 0.03 0.55 -0.23 -0.55 8.29 8.09 1dliA1 TYR 224 HA -0.10 0.01 0.40 -0.75 4.56 4.12 1dliA1 TYR 224 HB2 -0.10 0.00 0.12 -0.04 3.06 3.04 1dliA1 TYR 224 HB3 -0.09 0.14 0.19 -0.04 2.98 3.18 1dliA1 TYR 224 HD2 -0.05 0.02 -0.18 -0.04 7.15 6.91 1dliA1 TYR 224 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1dliA1 ALA 225 H 0.12 0.60 -0.10 -0.55 8.40 8.47 1dliA1 ALA 225 HA 0.08 -0.02 0.30 -0.75 4.34 3.95 1dliA1 ALA 225 HB3 0.07 0.01 0.01 -0.04 1.41 1.47 1dliA1 GLU 226 H 0.05 0.69 -0.04 -0.55 8.60 8.74 1dliA1 GLU 226 HA 0.05 0.02 0.49 -0.75 4.29 4.10 1dliA1 GLU 226 HB2 0.13 -0.03 0.14 -0.04 2.09 2.29 1dliA1 GLU 226 HB3 0.23 0.08 0.15 -0.04 1.99 2.40 1dliA1 GLU 226 HG2 0.17 0.02 -0.10 -0.04 2.34 2.39 1dliA1 GLU 226 HG3 0.12 -0.02 0.08 -0.04 2.34 2.48 1dliA1 SER 227 H -0.03 0.53 -0.16 -0.55 8.46 8.25 1dliA1 SER 227 HA 0.04 0.04 0.40 -0.75 4.49 4.22 1dliA1 SER 227 HB2 -0.20 0.06 0.13 -0.04 3.95 3.89 1dliA1 SER 227 HB3 -0.07 -0.07 0.05 -0.04 3.93 3.80 1dliA1 ARG 228 H -0.22 0.46 -0.19 -0.55 8.46 7.95 1dliA1 ARG 228 HA -0.13 0.14 0.75 -0.75 4.34 4.35 1dliA1 ARG 228 HB2 -0.28 0.00 0.03 -0.04 1.90 1.61 1dliA1 ARG 228 HB3 -0.14 -0.06 0.13 -0.04 1.80 1.68 1dliA1 ARG 228 HG2 -1.02 0.12 0.00 -0.04 1.67 0.73 1dliA1 ARG 228 HG3 -0.79 -0.08 -0.02 -0.04 1.67 0.74 1dliA1 ARG 228 HD2 -0.21 0.12 -0.20 -0.04 3.22 2.89 1dliA1 ARG 228 HD3 -0.27 -0.05 -0.06 -0.04 3.22 2.80 1dliA1 LYS 229 H -0.04 0.33 -0.57 -0.55 8.42 7.58 1dliA1 LYS 229 HA 0.00 0.06 0.35 -0.75 4.32 3.98 1dliA1 LYS 229 HB2 -0.01 0.09 -0.04 -0.04 1.87 1.87 1dliA1 LYS 229 HB3 0.00 -0.09 0.19 -0.04 1.79 1.85 1dliA1 LYS 229 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 1dliA1 LYS 229 HG3 -0.01 0.07 -0.17 -0.04 1.46 1.30 1dliA1 LYS 229 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1dliA1 LYS 229 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 1dliA1 LYS 229 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1dliA1 LYS 229 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99 1dliA1 LEU 230 H 0.00 0.73 0.05 -0.55 8.37 8.61 1dliA1 LEU 230 HA 0.02 0.20 0.89 -0.75 4.35 4.70 1dliA1 LEU 230 HB2 0.07 -0.07 -0.06 -0.04 1.64 1.53 1dliA1 LEU 230 HB3 0.06 -0.09 -0.00 -0.04 1.64 1.57 1dliA1 LEU 230 HG 0.00 0.03 -0.23 -0.04 1.64 1.40 1dliA1 LEU 230 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.98 1dliA1 LEU 230 HD23 0.03 0.04 -0.14 -0.04 0.89 0.78 1dliA1 ASN 231 H 0.03 0.17 0.11 -0.55 8.53 8.30 1dliA1 ASN 231 HA 0.02 0.13 0.57 -0.75 4.76 4.73 1dliA1 ASN 231 HB2 0.03 0.13 0.13 -0.04 2.88 3.12 1dliA1 ASN 231 HB3 0.04 -0.02 0.21 -0.04 2.79 2.97 1dliA1 ASN 231 HD21 0.06 0.03 0.01 -0.04 7.03 7.09 1dliA1 ASN 231 HD22 0.03 0.08 0.03 -0.04 7.74 7.85 1dliA1 SER 232 H 0.02 0.32 0.20 -0.55 8.46 8.46 1dliA1 SER 232 HA 0.05 0.09 0.38 -0.75 4.49 4.26 1dliA1 SER 232 HB2 0.03 0.13 0.12 -0.04 3.95 4.19 1dliA1 SER 232 HB3 0.00 0.01 0.14 -0.04 3.93 4.05 1dliA1 HIS 233 H 0.07 0.16 -0.03 -0.55 8.41 8.06 1dliA1 HIS 233 HA -0.12 0.08 0.39 -0.75 4.63 4.23 1dliA1 HIS 233 HB2 -0.20 0.06 0.10 -0.04 3.26 3.18 1dliA1 HIS 233 HB3 -0.07 -0.03 0.06 -0.04 3.20 3.12 1dliA1 HIS 233 HD2 -0.50 -0.03 -0.02 -0.04 6.97 6.38 1dliA1 HIS 233 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 1dliA1 MET 234 H 0.05 0.07 -0.38 -0.55 8.47 7.66 1dliA1 MET 234 HA -0.10 0.06 0.36 -0.75 4.52 4.09 1dliA1 MET 234 HB2 0.04 -0.07 0.08 -0.04 2.15 2.16 1dliA1 MET 234 HB3 0.03 0.13 0.04 -0.04 2.03 2.19 1dliA1 MET 234 HG2 0.03 0.02 0.02 -0.04 2.63 2.66 1dliA1 MET 234 HG3 0.02 0.02 0.00 -0.04 2.56 2.56 1dliA1 MET 234 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 1dliA1 ILE 235 H 0.03 0.34 -0.23 -0.55 8.25 7.84 1dliA1 ILE 235 HA 0.04 0.07 0.49 -0.75 4.18 4.03 1dliA1 ILE 235 HB 0.06 0.06 0.14 -0.04 1.89 2.10 1dliA1 ILE 235 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.46 1dliA1 ILE 235 HG13 0.05 0.13 0.04 -0.04 1.21 1.38 1dliA1 ILE 235 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1dliA1 ILE 235 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.80 1dliA1 ILE 236 H 0.07 0.68 0.07 -0.55 8.25 8.53 1dliA1 ILE 236 HA 0.23 0.02 0.42 -0.75 4.18 4.09 1dliA1 ILE 236 HB 0.16 0.01 0.15 -0.04 1.89 2.17 1dliA1 ILE 236 HG12 0.37 -0.03 0.07 -0.04 1.49 1.85 1dliA1 ILE 236 HG13 0.15 0.07 0.10 -0.04 1.21 1.48 1dliA1 ILE 236 HG23 0.14 0.02 -0.08 -0.04 0.93 0.96 1dliA1 ILE 236 HD13 0.15 0.04 0.07 -0.04 0.88 1.09 1dliA1 GLN 237 H -0.04 0.58 -0.23 -0.55 8.47 8.24 1dliA1 GLN 237 HA -0.15 0.02 0.37 -0.75 4.36 3.84 1dliA1 GLN 237 HB2 -0.32 0.04 0.10 -0.04 2.15 1.93 1dliA1 GLN 237 HB3 -0.15 0.07 0.10 -0.04 2.02 2.00 1dliA1 GLN 237 HG2 -0.06 -0.00 -0.14 -0.04 2.40 2.15 1dliA1 GLN 237 HG3 -0.23 -0.03 -0.00 -0.04 2.39 2.09 1dliA1 GLN 237 HE21 0.15 -0.02 -0.04 -0.04 6.97 7.02 1dliA1 GLN 237 HE22 0.17 -0.01 -0.04 -0.04 7.69 7.77 1dliA1 GLY 238 H 0.02 0.41 -0.24 -0.55 8.43 8.08 1dliA1 GLY 238 HA2 0.18 -0.02 0.37 -0.51 4.01 4.04 1dliA1 GLY 238 HA3 0.08 0.05 0.33 -0.51 4.01 3.96 1dliA1 ILE 239 H 0.09 0.55 -0.09 -0.55 8.25 8.25 1dliA1 ILE 239 HA 0.09 0.07 0.61 -0.75 4.18 4.20 1dliA1 ILE 239 HB 0.09 -0.06 0.09 -0.04 1.89 1.97 1dliA1 ILE 239 HG12 0.25 0.10 0.12 -0.04 1.49 1.92 1dliA1 ILE 239 HG13 0.23 0.03 -0.36 -0.04 1.21 1.07 1dliA1 ILE 239 HG23 0.07 0.08 0.03 -0.04 0.93 1.07 1dliA1 ILE 239 HD13 0.18 -0.02 -0.03 -0.04 0.88 0.96 1dliA1 SER 240 H 0.04 0.62 -0.17 -0.55 8.46 8.41 1dliA1 SER 240 HA 0.07 0.04 0.33 -0.75 4.49 4.17 1dliA1 SER 240 HB2 -0.17 0.05 0.06 -0.04 3.95 3.85 1dliA1 SER 240 HB3 -0.15 -0.14 -0.24 -0.04 3.93 3.36 1dliA1 TYR 241 H 0.08 0.38 -0.45 -0.55 8.29 7.74 1dliA1 TYR 241 HA 0.02 0.03 0.44 -0.75 4.56 4.29 1dliA1 TYR 241 HB2 0.02 0.16 0.05 -0.04 3.06 3.24 1dliA1 TYR 241 HB3 0.01 -0.08 0.06 -0.04 2.98 2.93 1dliA1 TYR 241 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 1dliA1 TYR 241 HE2 0.00 -0.04 -0.05 -0.04 6.85 6.72 1dliA1 ASP 242 H 0.11 0.44 -0.45 -0.55 8.40 7.95 1dliA1 ASP 242 HA 0.08 0.07 0.63 -0.75 4.63 4.65 1dliA1 ASP 242 HB2 0.07 0.11 0.15 -0.04 2.71 2.99 1dliA1 ASP 242 HB3 0.07 0.07 0.25 -0.04 2.70 3.05 1dliA1 ASP 243 H 0.06 0.24 0.14 -0.55 8.40 8.30 1dliA1 ASP 243 HA 0.06 0.06 0.27 -0.75 4.63 4.27 1dliA1 ASP 243 HB2 0.03 0.00 0.07 -0.04 2.71 2.78 1dliA1 ASP 243 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 1dliA1 ARG 244 H 0.05 -0.01 -0.63 -0.55 8.46 7.32 1dliA1 ARG 244 HA 0.04 0.11 0.54 -0.75 4.34 4.28 1dliA1 ARG 244 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.86 1dliA1 ARG 244 HB3 0.03 0.02 0.04 -0.04 1.80 1.85 1dliA1 ARG 244 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 1dliA1 ARG 244 HG3 0.02 -0.07 -0.07 -0.04 1.67 1.51 1dliA1 ARG 244 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1dliA1 ARG 244 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 1dliA1 ILE 245 H 0.08 0.69 -0.06 -0.55 8.25 8.41 1dliA1 ILE 245 HA 0.11 0.08 0.80 -0.75 4.18 4.42 1dliA1 ILE 245 HB 0.10 0.12 0.16 -0.04 1.89 2.24 1dliA1 ILE 245 HG12 0.04 0.01 -0.12 -0.04 1.49 1.39 1dliA1 ILE 245 HG13 0.06 -0.14 -0.12 -0.04 1.21 0.96 1dliA1 ILE 245 HG23 0.20 0.00 -0.07 -0.04 0.93 1.02 1dliA1 ILE 245 HD13 0.05 0.02 0.00 -0.04 0.88 0.91 1dliA1 GLY 246 H 0.09 0.43 0.09 -0.55 8.43 8.48 1dliA1 GLY 246 HA2 0.10 -0.02 0.34 -0.51 4.01 3.92 1dliA1 GLY 246 HA3 0.28 0.07 0.49 -0.51 4.01 4.35 1dliA1 MET 247 H 0.05 0.09 0.09 -0.55 8.47 8.16 1dliA1 MET 247 HA -0.22 0.18 0.57 -0.75 4.52 4.30 1dliA1 MET 247 HB2 -0.09 0.00 0.05 -0.04 2.15 2.07 1dliA1 MET 247 HB3 -0.26 0.00 0.13 -0.04 2.03 1.87 1dliA1 MET 247 HG2 -0.30 0.00 -0.18 -0.04 2.63 2.10 1dliA1 MET 247 HG3 -0.09 0.03 -0.04 -0.04 2.56 2.42 1dliA1 MET 247 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1dliA1 HIS 248 H -0.03 0.21 -0.48 -0.55 8.41 7.57 1dliA1 HIS 248 HA -0.11 0.15 0.84 -0.75 4.63 4.75 1dliA1 HIS 248 HB2 0.03 -0.08 0.03 -0.04 3.26 3.20 1dliA1 HIS 248 HB3 -0.03 -0.00 -0.06 -0.04 3.20 3.06 1dliA1 HIS 248 HD2 0.04 -0.08 -0.17 -0.04 6.97 6.72 1dliA1 HIS 248 HE1 0.04 0.21 -0.04 -0.04 7.75 7.91 1dliA1 TYR 249 H 0.11 0.09 0.09 -0.55 8.29 8.03 1dliA1 TYR 249 HA -0.05 -0.09 0.31 -0.75 4.56 3.98 1dliA1 TYR 249 HB2 0.14 -0.04 -0.12 -0.04 3.06 3.00 1dliA1 TYR 249 HB3 -0.07 0.19 0.00 -0.04 2.98 3.07 1dliA1 TYR 249 HD2 0.06 0.03 0.08 -0.04 7.15 7.27 1dliA1 TYR 249 HE2 0.05 0.06 0.05 -0.04 6.85 6.96 1dliA1 ASN 250 H -0.25 0.00 -0.32 -0.55 8.53 7.41 1dliA1 ASN 250 HA -0.51 0.21 0.82 -0.75 4.76 4.53 1dliA1 ASN 250 HB2 -1.76 -0.05 0.10 -0.04 2.88 1.13 1dliA1 ASN 250 HB3 -0.84 0.30 -0.26 -0.04 2.79 1.95 1dliA1 ASN 250 HD21 -0.54 -0.03 -0.14 -0.04 7.03 6.28 1dliA1 ASN 250 HD22 -0.43 0.09 -0.07 -0.04 7.74 7.29 1dliA1 ASN 251 H -0.14 0.05 -0.08 -0.55 8.53 7.81 1dliA1 ASN 251 HA 0.16 0.22 0.89 -0.75 4.76 5.27 1dliA1 ASN 251 HB2 0.15 -0.04 0.02 -0.04 2.88 2.98 1dliA1 ASN 251 HB3 -0.02 0.01 0.16 -0.04 2.79 2.90 1dliA1 ASN 251 HD21 -0.01 -0.14 0.13 -0.04 7.03 6.98 1dliA1 ASN 251 HD22 -0.00 0.35 0.17 -0.04 7.74 8.21 1dliA1 PRO 252 HA 0.07 0.01 0.28 -0.51 4.44 4.29 1dliA1 PRO 252 HB2 -0.01 0.28 0.02 -0.04 2.28 2.53 1dliA1 PRO 252 HB3 0.06 0.03 0.09 -0.04 2.02 2.15 1dliA1 PRO 252 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1dliA1 PRO 252 HG3 0.11 0.13 0.06 -0.04 2.03 2.29 1dliA1 PRO 252 HD2 0.00 -0.07 0.31 -0.04 3.68 3.88 1dliA1 PRO 252 HD3 0.07 0.48 0.33 -0.04 3.65 4.49 1dliA1 SER 253 H 0.07 0.26 0.18 -0.55 8.46 8.43 1dliA1 SER 253 HA -0.13 0.17 0.65 -0.75 4.49 4.43 1dliA1 SER 253 HB2 -0.05 -0.10 0.20 -0.04 3.95 3.95 1dliA1 SER 253 HB3 -0.04 0.20 -0.19 -0.04 3.93 3.86 1dliA1 PHE 254 H -0.03 0.14 0.15 -0.55 8.34 8.05 1dliA1 PHE 254 HA 0.07 0.22 0.64 -0.75 4.62 4.79 1dliA1 PHE 254 HB2 0.05 -0.12 -0.04 -0.04 3.15 3.00 1dliA1 PHE 254 HB3 0.05 0.06 0.01 -0.04 3.06 3.14 1dliA1 PHE 254 HD2 0.08 -0.01 -0.17 -0.04 7.28 7.14 1dliA1 PHE 254 HE2 0.10 -0.00 -0.22 -0.04 7.38 7.22 1dliA1 PHE 254 HZ 0.20 0.16 -0.11 -0.04 7.32 7.54 1dliA1 GLY 255 H 0.11 0.01 -0.30 -0.55 8.43 7.72 1dliA1 GLY 255 HA2 0.03 0.06 0.22 -0.51 4.01 3.80 1dliA1 GLY 255 HA3 -0.01 0.23 0.69 -0.51 4.01 4.41 1dliA1 TYR 256 H -0.25 0.17 0.13 -0.55 8.29 7.78 1dliA1 TYR 256 HA 0.04 0.06 0.73 -0.75 4.56 4.63 1dliA1 TYR 256 HB2 0.07 0.01 0.08 -0.04 3.06 3.18 1dliA1 TYR 256 HB3 0.06 0.02 0.11 -0.04 2.98 3.13 1dliA1 TYR 256 HD2 0.05 -0.02 -0.08 -0.04 7.15 7.06 1dliA1 TYR 256 HE2 0.02 0.06 -0.03 -0.04 6.85 6.85 1dliA1 GLY 257 H 0.14 0.11 0.22 -0.55 8.43 8.36 1dliA1 GLY 257 HA2 0.11 0.31 0.92 -0.51 4.01 4.85 1dliA1 GLY 257 HA3 0.09 -0.04 0.40 -0.51 4.01 3.95 1dliA1 GLY 258 H 0.10 0.38 0.05 -0.55 8.43 8.42 1dliA1 GLY 258 HA2 0.08 -0.05 0.34 -0.51 4.01 3.87 1dliA1 GLY 258 HA3 0.09 0.08 0.70 -0.51 4.01 4.37 1dliA1 TYR 259 H 0.17 0.06 0.14 -0.55 8.29 8.12 1dliA1 TYR 259 HA 0.04 0.12 0.41 -0.75 4.56 4.38 1dliA1 TYR 259 HB2 0.02 -0.06 0.13 -0.04 3.06 3.11 1dliA1 TYR 259 HB3 0.01 -0.02 0.16 -0.04 2.98 3.09 1dliA1 TYR 259 HD2 0.03 0.00 0.04 -0.04 7.15 7.17 1dliA1 TYR 259 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 1dliA1 CYS 260 H 0.06 0.02 -0.03 -0.55 8.50 8.00 1dliA1 CYS 260 HA -0.20 0.14 0.57 -0.75 4.58 4.34 1dliA1 CYS 260 HB2 0.03 0.01 0.12 -0.04 2.97 3.09 1dliA1 CYS 260 HB3 -0.01 0.08 -0.02 -0.04 2.97 2.99 1dliA1 LEU 261 H 0.06 0.13 -0.04 -0.55 8.37 7.98 1dliA1 LEU 261 HA -0.01 0.03 0.26 -0.75 4.35 3.87 1dliA1 LEU 261 HB2 0.12 0.13 0.07 -0.04 1.64 1.92 1dliA1 LEU 261 HB3 -0.08 0.04 -0.07 -0.04 1.64 1.50 1dliA1 LEU 261 HG -0.08 0.12 0.04 -0.04 1.64 1.68 1dliA1 LEU 261 HD13 0.06 -0.03 0.00 -0.04 0.93 0.92 1dliA1 LEU 261 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1dliA1 PRO 262 HA 0.26 0.10 0.40 -0.51 4.44 4.69 1dliA1 PRO 262 HB2 0.10 -0.02 0.00 -0.04 2.28 2.32 1dliA1 PRO 262 HB3 0.09 0.03 0.04 -0.04 2.02 2.14 1dliA1 PRO 262 HG2 0.13 0.08 -0.06 -0.04 2.03 2.15 1dliA1 PRO 262 HG3 0.22 0.21 -0.06 -0.04 2.03 2.36 1dliA1 PRO 262 HD2 0.11 0.09 -0.63 -0.04 3.68 3.21 1dliA1 PRO 262 HD3 0.20 0.13 -0.24 -0.04 3.65 3.70 1dliA1 LYS 263 H 0.02 0.29 -0.16 -0.55 8.42 8.01 1dliA1 LYS 263 HA -0.04 0.09 0.56 -0.75 4.32 4.18 1dliA1 LYS 263 HB2 0.32 -0.10 0.10 -0.04 1.87 2.14 1dliA1 LYS 263 HB3 0.06 -0.01 0.16 -0.04 1.79 1.96 1dliA1 LYS 263 HG2 -0.14 0.15 0.23 -0.04 1.46 1.66 1dliA1 LYS 263 HG3 0.09 -0.01 -0.11 -0.04 1.46 1.39 1dliA1 LYS 263 HD2 -0.45 0.02 0.14 -0.04 1.69 1.37 1dliA1 LYS 263 HD3 -0.48 -0.02 0.11 -0.04 1.68 1.24 1dliA1 LYS 263 HE2 -1.33 -0.17 -0.07 -0.04 2.99 1.38 1dliA1 LYS 263 HE3 -1.04 -0.07 -0.15 -0.04 2.99 1.69 1dliA1 ASP 264 H 0.03 0.75 -0.03 -0.55 8.40 8.60 1dliA1 ASP 264 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1dliA1 ASP 264 HB2 -0.00 0.07 -0.00 -0.04 2.71 2.73 1dliA1 ASP 264 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 1dliA1 THR 265 H -0.05 0.54 -0.18 -0.55 8.28 8.05 1dliA1 THR 265 HA -0.11 0.02 0.42 -0.75 4.39 3.97 1dliA1 THR 265 HB -0.03 -0.02 -0.04 -0.04 4.32 4.19 1dliA1 THR 265 HG23 -0.16 0.01 0.03 -0.04 1.22 1.06 1dliA1 LYS 266 H -0.18 0.34 -0.28 -0.55 8.42 7.74 1dliA1 LYS 266 HA -0.21 0.05 0.41 -0.75 4.32 3.82 1dliA1 LYS 266 HB2 -0.79 0.09 0.15 -0.04 1.87 1.28 1dliA1 LYS 266 HB3 -1.30 -0.05 -0.07 -0.04 1.79 0.33 1dliA1 LYS 266 HG2 -0.28 -0.01 0.00 -0.04 1.46 1.13 1dliA1 LYS 266 HG3 -0.20 0.01 0.03 -0.04 1.46 1.25 1dliA1 LYS 266 HD2 -0.31 0.08 -0.03 -0.04 1.69 1.38 1dliA1 LYS 266 HD3 -0.61 -0.07 -0.06 -0.04 1.68 0.89 1dliA1 LYS 266 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1dliA1 LYS 266 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.92 1dliA1 GLN 267 H -0.28 0.50 -0.18 -0.55 8.47 7.97 1dliA1 GLN 267 HA -0.32 0.01 0.38 -0.75 4.36 3.68 1dliA1 GLN 267 HB2 -1.07 0.02 0.02 -0.04 2.15 1.08 1dliA1 GLN 267 HB3 -0.53 0.09 0.11 -0.04 2.02 1.65 1dliA1 GLN 267 HG2 -1.65 -0.01 -0.16 -0.04 2.40 0.54 1dliA1 GLN 267 HG3 -0.64 -0.02 -0.17 -0.04 2.39 1.53 1dliA1 GLN 267 HE21 -1.94 0.08 0.06 -0.04 6.97 5.13 1dliA1 GLN 267 HE22 -0.68 -0.08 0.04 -0.04 7.69 6.93 1dliA1 LEU 268 H -0.22 0.68 -0.07 -0.55 8.37 8.22 1dliA1 LEU 268 HA -0.17 -0.05 0.35 -0.75 4.35 3.73 1dliA1 LEU 268 HB2 -0.25 0.01 0.07 -0.04 1.64 1.43 1dliA1 LEU 268 HB3 -0.17 0.10 0.10 -0.04 1.64 1.62 1dliA1 LEU 268 HG -0.01 0.01 -0.21 -0.04 1.64 1.39 1dliA1 LEU 268 HD13 -0.50 -0.02 -0.01 -0.04 0.93 0.35 1dliA1 LEU 268 HD23 -0.64 -0.00 -0.15 -0.04 0.89 0.06 1dliA1 LEU 269 H -0.11 0.55 -0.22 -0.55 8.37 8.05 1dliA1 LEU 269 HA -0.06 -0.05 0.29 -0.75 4.35 3.78 1dliA1 LEU 269 HB2 -0.09 -0.02 -0.01 -0.04 1.64 1.48 1dliA1 LEU 269 HB3 -0.07 0.14 0.12 -0.04 1.64 1.79 1dliA1 LEU 269 HG 0.01 0.07 -0.29 -0.04 1.64 1.38 1dliA1 LEU 269 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1dliA1 LEU 269 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 1dliA1 ALA 270 H -0.03 0.49 -0.20 -0.55 8.40 8.11 1dliA1 ALA 270 HA 0.09 0.05 0.51 -0.75 4.34 4.23 1dliA1 ALA 270 HB3 0.12 -0.00 0.15 -0.04 1.41 1.64 1dliA1 ASN 271 H -0.04 0.64 -0.00 -0.55 8.53 8.58 1dliA1 ASN 271 HA 0.07 0.01 0.41 -0.75 4.76 4.49 1dliA1 ASN 271 HB2 -0.09 0.07 0.17 -0.04 2.88 2.98 1dliA1 ASN 271 HB3 -0.07 -0.06 0.08 -0.04 2.79 2.70 1dliA1 ASN 271 HD21 0.05 -0.07 0.04 -0.04 7.03 7.02 1dliA1 ASN 271 HD22 0.10 0.09 0.08 -0.04 7.74 7.97 1dliA1 TYR 272 H 0.21 0.38 -0.63 -0.55 8.29 7.70 1dliA1 TYR 272 HA 0.02 -0.00 0.60 -0.75 4.56 4.43 1dliA1 TYR 272 HB2 -0.01 0.22 0.10 -0.04 3.06 3.34 1dliA1 TYR 272 HB3 0.02 0.06 -0.10 -0.04 2.98 2.91 1dliA1 TYR 272 HD2 -0.02 0.26 -0.13 -0.04 7.15 7.21 1dliA1 TYR 272 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 1dliA1 ASN 273 H 0.12 0.56 -0.18 -0.55 8.53 8.48 1dliA1 ASN 273 HA 0.08 0.04 0.38 -0.75 4.76 4.50 1dliA1 ASN 273 HB2 0.04 -0.03 0.05 -0.04 2.88 2.91 1dliA1 ASN 273 HB3 0.04 -0.05 0.18 -0.04 2.79 2.92 1dliA1 ASN 273 HD21 0.07 -0.06 0.04 -0.04 7.03 7.05 1dliA1 ASN 273 HD22 0.06 -0.02 0.10 -0.04 7.74 7.84 1dliA1 ASN 274 H 0.05 0.04 0.24 -0.55 8.53 8.31 1dliA1 ASN 274 HA 0.07 0.28 1.04 -0.75 4.76 5.40 1dliA1 ASN 274 HB2 0.03 -0.04 0.10 -0.04 2.88 2.93 1dliA1 ASN 274 HB3 0.04 -0.02 0.18 -0.04 2.79 2.94 1dliA1 ASN 274 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 1dliA1 ASN 274 HD22 0.03 -0.02 0.01 -0.04 7.74 7.71 1dliA1 ILE 275 H 0.10 0.78 0.07 -0.55 8.25 8.65 1dliA1 ILE 275 HA 0.07 0.01 0.54 -0.75 4.18 4.05 1dliA1 ILE 275 HB 0.12 0.02 0.14 -0.04 1.89 2.13 1dliA1 ILE 275 HG12 0.00 -0.05 0.07 -0.04 1.49 1.48 1dliA1 ILE 275 HG13 0.02 -0.03 0.12 -0.04 1.21 1.28 1dliA1 ILE 275 HG23 0.06 -0.00 -0.01 -0.04 0.93 0.94 1dliA1 ILE 275 HD13 -0.10 -0.01 0.06 -0.04 0.88 0.79 1dliA1 PRO 276 HA 0.07 0.06 0.50 -0.51 4.44 4.56 1dliA1 PRO 276 HB2 0.06 -0.04 0.10 -0.04 2.28 2.36 1dliA1 PRO 276 HB3 0.04 0.00 0.09 -0.04 2.02 2.12 1dliA1 PRO 276 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1dliA1 PRO 276 HG3 0.04 0.10 0.12 -0.04 2.03 2.26 1dliA1 PRO 276 HD2 0.07 0.03 0.22 -0.04 3.68 3.96 1dliA1 PRO 276 HD3 0.05 0.13 0.31 -0.04 3.65 4.10 1dliA1 GLN 277 H 0.03 0.31 0.23 -0.55 8.47 8.50 1dliA1 GLN 277 HA 0.01 -0.00 0.40 -0.75 4.36 4.01 1dliA1 GLN 277 HB2 -0.18 -0.33 0.12 -0.04 2.15 1.71 1dliA1 GLN 277 HB3 -0.01 0.29 0.09 -0.04 2.02 2.35 1dliA1 GLN 277 HG2 -0.81 -0.01 -0.12 -0.04 2.40 1.41 1dliA1 GLN 277 HG3 -0.00 0.36 -0.23 -0.04 2.39 2.47 1dliA1 GLN 277 HE21 -0.05 -0.05 -0.06 -0.04 6.97 6.77 1dliA1 GLN 277 HE22 -0.02 0.24 -0.06 -0.04 7.69 7.82 1dliA1 THR 278 H -0.04 -0.08 0.24 -0.55 8.28 7.85 1dliA1 THR 278 HA -0.03 0.29 0.90 -0.75 4.39 4.79 1dliA1 THR 278 HB -0.01 0.03 0.07 -0.04 4.32 4.36 1dliA1 THR 278 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 1dliA1 LEU 279 H -0.05 -0.00 0.21 -0.55 8.37 7.99 1dliA1 LEU 279 HA -0.03 0.15 0.46 -0.75 4.35 4.18 1dliA1 LEU 279 HB2 -0.03 -0.04 0.18 -0.04 1.64 1.70 1dliA1 LEU 279 HB3 -0.04 0.08 -0.09 -0.04 1.64 1.55 1dliA1 LEU 279 HG -0.02 -0.01 0.05 -0.04 1.64 1.62 1dliA1 LEU 279 HD13 -0.02 0.03 0.00 -0.04 0.93 0.89 1dliA1 LEU 279 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1dliA1 ILE 280 H -0.16 0.07 -0.07 -0.55 8.25 7.55 1dliA1 ILE 280 HA -0.12 0.10 0.31 -0.75 4.18 3.71 1dliA1 ILE 280 HB -0.42 0.04 -0.02 -0.04 1.89 1.45 1dliA1 ILE 280 HG12 -0.36 -0.12 0.05 -0.04 1.49 1.02 1dliA1 ILE 280 HG13 -1.20 0.12 -0.05 -0.04 1.21 0.04 1dliA1 ILE 280 HG23 -0.25 0.03 -0.18 -0.04 0.93 0.48 1dliA1 ILE 280 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.77 1dliA1 GLU 281 H -0.11 0.11 -0.36 -0.55 8.60 7.69 1dliA1 GLU 281 HA -0.05 0.08 0.40 -0.75 4.29 3.97 1dliA1 GLU 281 HB2 -0.02 -0.00 0.02 -0.04 2.09 2.04 1dliA1 GLU 281 HB3 -0.05 0.07 0.03 -0.04 1.99 2.00 1dliA1 GLU 281 HG2 -0.05 -0.08 -0.02 -0.04 2.34 2.15 1dliA1 GLU 281 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.26 1dliA1 ALA 282 H -0.04 0.42 -0.16 -0.55 8.40 8.08 1dliA1 ALA 282 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 1dliA1 ALA 282 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1dliA1 ILE 283 H -0.02 0.61 -0.27 -0.55 8.25 8.02 1dliA1 ILE 283 HA 0.05 0.00 0.35 -0.75 4.18 3.83 1dliA1 ILE 283 HB -0.03 0.21 0.13 -0.04 1.89 2.16 1dliA1 ILE 283 HG12 -0.03 -0.05 0.04 -0.04 1.49 1.41 1dliA1 ILE 283 HG13 -0.02 0.04 0.05 -0.04 1.21 1.24 1dliA1 ILE 283 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1dliA1 ILE 283 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 1dliA1 VAL 284 H 0.01 0.36 -0.30 -0.55 8.24 7.77 1dliA1 VAL 284 HA 0.14 0.06 0.62 -0.75 4.13 4.19 1dliA1 VAL 284 HB -0.01 0.14 0.16 -0.04 2.12 2.37 1dliA1 VAL 284 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1dliA1 VAL 284 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 1dliA1 SER 285 H 0.01 0.52 0.08 -0.55 8.46 8.52 1dliA1 SER 285 HA 0.01 0.01 0.44 -0.75 4.49 4.20 1dliA1 SER 285 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 1dliA1 SER 285 HB3 0.01 0.01 0.10 -0.04 3.93 4.00 1dliA1 SER 286 H 0.04 0.71 -0.22 -0.55 8.46 8.44 1dliA1 SER 286 HA 0.02 -0.00 0.32 -0.75 4.49 4.07 1dliA1 SER 286 HB2 0.05 0.12 0.08 -0.04 3.95 4.15 1dliA1 SER 286 HB3 0.10 0.07 0.07 -0.04 3.93 4.13 1dliA1 ASN 287 H 0.02 0.35 -0.30 -0.55 8.53 8.05 1dliA1 ASN 287 HA -0.11 -0.02 0.48 -0.75 4.76 4.35 1dliA1 ASN 287 HB2 -0.35 0.14 0.21 -0.04 2.88 2.84 1dliA1 ASN 287 HB3 -0.24 0.04 0.08 -0.04 2.79 2.63 1dliA1 ASN 287 HD21 -0.70 0.37 0.15 -0.04 7.03 6.80 1dliA1 ASN 287 HD22 -0.59 -0.00 0.07 -0.04 7.74 7.18 1dliA1 ASN 288 H -0.03 0.33 -0.13 -0.55 8.53 8.16 1dliA1 ASN 288 HA -0.02 -0.00 0.44 -0.75 4.76 4.42 1dliA1 ASN 288 HB2 -0.00 0.13 0.18 -0.04 2.88 3.15 1dliA1 ASN 288 HB3 0.00 -0.02 0.02 -0.04 2.79 2.74 1dliA1 ASN 288 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1dliA1 ASN 288 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 1dliA1 VAL 289 H 0.00 0.62 -0.04 -0.55 8.24 8.27 1dliA1 VAL 289 HA 0.03 0.01 0.48 -0.75 4.13 3.89 1dliA1 VAL 289 HB 0.01 0.10 0.13 -0.04 2.12 2.32 1dliA1 VAL 289 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.84 1dliA1 VAL 289 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 1dliA1 ARG 290 H 0.02 0.62 -0.16 -0.55 8.46 8.38 1dliA1 ARG 290 HA 0.08 0.01 0.42 -0.75 4.34 4.10 1dliA1 ARG 290 HB2 0.04 -0.01 0.05 -0.04 1.90 1.94 1dliA1 ARG 290 HB3 0.02 0.09 0.19 -0.04 1.80 2.06 1dliA1 ARG 290 HG2 0.09 -0.12 -0.17 -0.04 1.67 1.43 1dliA1 ARG 290 HG3 0.12 0.10 -0.34 -0.04 1.67 1.51 1dliA1 ARG 290 HD2 0.19 -0.07 0.07 -0.04 3.22 3.37 1dliA1 ARG 290 HD3 0.07 0.03 -0.04 -0.04 3.22 3.24 1dliA1 LYS 291 H 0.02 0.50 -0.08 -0.55 8.42 8.31 1dliA1 LYS 291 HA 0.01 0.05 0.47 -0.75 4.32 4.09 1dliA1 LYS 291 HB2 -0.01 0.11 0.23 -0.04 1.87 2.16 1dliA1 LYS 291 HB3 -0.01 -0.10 -0.04 -0.04 1.79 1.60 1dliA1 LYS 291 HG2 0.02 -0.03 0.11 -0.04 1.46 1.52 1dliA1 LYS 291 HG3 -0.00 0.14 0.21 -0.04 1.46 1.76 1dliA1 LYS 291 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.54 1dliA1 LYS 291 HD3 -0.01 -0.11 0.01 -0.04 1.68 1.53 1dliA1 LYS 291 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.87 1dliA1 LYS 291 HE3 -0.10 -0.00 0.02 -0.04 2.99 2.87 1dliA1 SER 292 H 0.02 0.61 -0.08 -0.55 8.46 8.47 1dliA1 SER 292 HA -0.02 -0.00 0.42 -0.75 4.49 4.13 1dliA1 SER 292 HB2 0.04 0.11 0.16 -0.04 3.95 4.21 1dliA1 SER 292 HB3 0.02 -0.03 -0.03 -0.04 3.93 3.85 1dliA1 TYR 293 H 0.14 0.55 -0.19 -0.55 8.29 8.23 1dliA1 TYR 293 HA -0.02 0.01 0.42 -0.75 4.56 4.21 1dliA1 TYR 293 HB2 0.00 0.02 0.13 -0.04 3.06 3.17 1dliA1 TYR 293 HB3 0.01 0.13 0.20 -0.04 2.98 3.27 1dliA1 TYR 293 HD2 0.02 0.01 -0.05 -0.04 7.15 7.10 1dliA1 TYR 293 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 1dliA1 ILE 294 H 0.06 0.57 -0.12 -0.55 8.25 8.21 1dliA1 ILE 294 HA -0.13 0.01 0.41 -0.75 4.18 3.72 1dliA1 ILE 294 HB -0.15 0.13 0.20 -0.04 1.89 2.03 1dliA1 ILE 294 HG12 0.19 0.24 0.10 -0.04 1.49 1.97 1dliA1 ILE 294 HG13 0.18 -0.11 0.04 -0.04 1.21 1.29 1dliA1 ILE 294 HG23 -0.75 -0.04 -0.17 -0.04 0.93 -0.07 1dliA1 ILE 294 HD13 0.33 -0.02 -0.05 -0.04 0.88 1.11 1dliA1 ALA 295 H -0.14 0.59 -0.06 -0.55 8.40 8.25 1dliA1 ALA 295 HA -0.20 -0.03 0.37 -0.75 4.34 3.72 1dliA1 ALA 295 HB3 -0.10 0.03 0.10 -0.04 1.41 1.39 1dliA1 LYS 296 H -0.18 0.53 -0.26 -0.55 8.42 7.97 1dliA1 LYS 296 HA -0.14 -0.00 0.39 -0.75 4.32 3.82 1dliA1 LYS 296 HB2 -0.10 0.06 0.11 -0.04 1.87 1.89 1dliA1 LYS 296 HB3 -0.22 0.11 0.14 -0.04 1.79 1.78 1dliA1 LYS 296 HG2 -0.09 -0.04 0.03 -0.04 1.46 1.32 1dliA1 LYS 296 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.33 1dliA1 LYS 296 HD2 -0.15 -0.02 -0.30 -0.04 1.69 1.19 1dliA1 LYS 296 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.49 1dliA1 LYS 296 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1dliA1 LYS 296 HE3 -0.27 0.11 0.02 -0.04 2.99 2.81 1dliA1 GLN 297 H -0.42 0.56 -0.06 -0.55 8.47 8.01 1dliA1 GLN 297 HA -0.27 0.02 0.42 -0.75 4.36 3.77 1dliA1 GLN 297 HB2 -0.42 0.11 0.15 -0.04 2.15 1.95 1dliA1 GLN 297 HB3 -0.33 -0.04 0.00 -0.04 2.02 1.61 1dliA1 GLN 297 HG2 -1.00 0.21 0.09 -0.04 2.40 1.66 1dliA1 GLN 297 HG3 -0.34 -0.06 -0.01 -0.04 2.39 1.94 1dliA1 GLN 297 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1dliA1 GLN 297 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1dliA1 ILE 298 H -0.38 0.48 -0.28 -0.55 8.25 7.52 1dliA1 ILE 298 HA -0.42 0.01 0.40 -0.75 4.18 3.41 1dliA1 ILE 298 HB -0.24 0.19 0.15 -0.04 1.89 1.94 1dliA1 ILE 298 HG12 -0.38 -0.04 -0.05 -0.04 1.49 0.99 1dliA1 ILE 298 HG13 -0.63 0.07 -0.02 -0.04 1.21 0.60 1dliA1 ILE 298 HG23 -0.13 -0.02 -0.20 -0.04 0.93 0.54 1dliA1 ILE 298 HD13 -0.20 -0.04 -0.13 -0.04 0.88 0.46 1dliA1 ILE 299 H -0.18 0.61 -0.03 -0.55 8.25 8.09 1dliA1 ILE 299 HA -0.10 -0.01 0.42 -0.75 4.18 3.73 1dliA1 ILE 299 HB -0.12 0.12 0.20 -0.04 1.89 2.05 1dliA1 ILE 299 HG12 -0.07 -0.04 0.01 -0.04 1.49 1.35 1dliA1 ILE 299 HG13 -0.11 0.10 0.04 -0.04 1.21 1.20 1dliA1 ILE 299 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1dliA1 ILE 299 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.62 1dliA1 ASN 300 H -0.15 0.52 -0.25 -0.55 8.53 8.10 1dliA1 ASN 300 HA -0.07 0.00 0.45 -0.75 4.76 4.39 1dliA1 ASN 300 HB2 -0.12 0.10 0.10 -0.04 2.88 2.92 1dliA1 ASN 300 HB3 -0.07 -0.04 0.00 -0.04 2.79 2.64 1dliA1 ASN 300 HD21 -0.07 -0.07 -0.05 -0.04 7.03 6.79 1dliA1 ASN 300 HD22 -0.09 -0.00 -0.03 -0.04 7.74 7.57 1dliA1 VAL 301 H -0.15 0.45 -0.13 -0.55 8.24 7.85 1dliA1 VAL 301 HA -0.06 0.02 0.41 -0.75 4.13 3.75 1dliA1 VAL 301 HB -0.15 0.04 0.13 -0.04 2.12 2.11 1dliA1 VAL 301 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1dliA1 VAL 301 HG23 -0.11 0.03 0.02 -0.04 0.95 0.85 1dliA1 LEU 302 H -0.10 0.53 -0.23 -0.55 8.37 8.02 1dliA1 LEU 302 HA -0.05 0.02 0.26 -0.75 4.35 3.82 1dliA1 LEU 302 HB2 -0.08 0.14 0.20 -0.04 1.64 1.86 1dliA1 LEU 302 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.48 1dliA1 LEU 302 HG -0.07 0.01 -0.07 -0.04 1.64 1.47 1dliA1 LEU 302 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.69 1dliA1 LEU 302 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.67 1dliA1 LYS 303 H -0.06 0.54 0.06 -0.55 8.42 8.41 1dliA1 LYS 303 HA -0.03 0.01 0.36 -0.75 4.32 3.91 1dliA1 LYS 303 HB2 -0.03 -0.07 0.11 -0.04 1.87 1.84 1dliA1 LYS 303 HB3 -0.04 0.01 0.15 -0.04 1.79 1.87 1dliA1 LYS 303 HG2 -0.05 0.15 0.08 -0.04 1.46 1.60 1dliA1 LYS 303 HG3 -0.04 -0.01 -0.24 -0.04 1.46 1.14 1dliA1 LYS 303 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.54 1dliA1 LYS 303 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.54 1dliA1 LYS 303 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 1dliA1 LYS 303 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1dliA1 GLU 304 H -0.04 0.34 -0.74 -0.55 8.60 7.61 1dliA1 GLU 304 HA -0.02 -0.01 0.55 -0.75 4.29 4.05 1dliA1 GLU 304 HB2 -0.03 0.26 0.14 -0.04 2.09 2.41 1dliA1 GLU 304 HB3 -0.02 -0.09 0.25 -0.04 1.99 2.09 1dliA1 GLU 304 HG2 -0.02 -0.08 0.05 -0.04 2.34 2.25 1dliA1 GLU 304 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.24 1dliA1 GLN 305 H -0.03 0.35 -0.65 -0.55 8.47 7.59 1dliA1 GLN 305 HA -0.02 0.06 0.95 -0.75 4.36 4.59 1dliA1 GLN 305 HB2 -0.03 0.38 0.12 -0.04 2.15 2.57 1dliA1 GLN 305 HB3 -0.03 -0.11 -0.12 -0.04 2.02 1.73 1dliA1 GLN 305 HG2 -0.02 -0.09 0.05 -0.04 2.40 2.30 1dliA1 GLN 305 HG3 -0.02 0.12 -0.14 -0.04 2.39 2.31 1dliA1 GLN 305 HE21 -0.02 -0.07 -0.15 -0.04 6.97 6.68 1dliA1 GLN 305 HE22 -0.02 0.05 -0.08 -0.04 7.69 7.60 1dliA1 GLU 306 H -0.02 0.15 0.10 -0.55 8.60 8.28 1dliA1 GLU 306 HA -0.02 0.13 0.72 -0.75 4.29 4.37 1dliA1 GLU 306 HB2 -0.01 -0.02 0.22 -0.04 2.09 2.24 1dliA1 GLU 306 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 1dliA1 GLU 306 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 1dliA1 GLU 306 HG3 -0.02 0.02 -0.15 -0.04 2.34 2.16 1dliA1 SER 307 H -0.02 0.45 0.13 -0.55 8.46 8.47 1dliA1 SER 307 HA -0.02 0.08 0.65 -0.75 4.49 4.45 1dliA1 SER 307 HB2 -0.02 0.02 -0.31 -0.04 3.95 3.60 1dliA1 SER 307 HB3 -0.02 0.09 -0.07 -0.04 3.93 3.89 1dliA1 PRO 308 HA -0.01 0.05 0.49 -0.51 4.44 4.46 1dliA1 PRO 308 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1dliA1 PRO 308 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.09 1dliA1 PRO 308 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.10 1dliA1 PRO 308 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1dliA1 PRO 308 HD2 -0.02 0.15 0.25 -0.04 3.68 4.02 1dliA1 PRO 308 HD3 -0.01 0.10 0.13 -0.04 3.65 3.82 1dliA1 VAL 309 H -0.02 0.11 -0.12 -0.55 8.24 7.66 1dliA1 VAL 309 HA -0.02 0.23 0.97 -0.75 4.13 4.56 1dliA1 VAL 309 HB -0.02 -0.00 -0.06 -0.04 2.12 2.00 1dliA1 VAL 309 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 1dliA1 VAL 309 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1dliA1 LYS 310 H -0.02 0.19 0.16 -0.55 8.42 8.20 1dliA1 LYS 310 HA -0.03 0.21 0.94 -0.75 4.32 4.68 1dliA1 LYS 310 HB2 -0.03 -0.01 0.23 -0.04 1.87 2.01 1dliA1 LYS 310 HB3 -0.03 -0.00 0.00 -0.04 1.79 1.71 1dliA1 LYS 310 HG2 -0.03 0.00 -0.21 -0.04 1.46 1.19 1dliA1 LYS 310 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1dliA1 LYS 310 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.54 1dliA1 LYS 310 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.55 1dliA1 LYS 310 HE2 -0.03 0.24 0.03 -0.04 2.99 3.19 1dliA1 LYS 310 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 1dliA1 VAL 311 H -0.04 0.24 0.16 -0.55 8.24 8.05 1dliA1 VAL 311 HA -0.03 0.30 1.10 -0.75 4.13 4.74 1dliA1 VAL 311 HB -0.06 0.15 0.20 -0.04 2.12 2.36 1dliA1 VAL 311 HG13 -0.07 -0.04 -0.37 -0.04 0.97 0.45 1dliA1 VAL 311 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 1dliA1 VAL 312 H -0.02 0.75 0.29 -0.55 8.24 8.70 1dliA1 VAL 312 HA -0.03 0.21 1.04 -0.75 4.13 4.59 1dliA1 VAL 312 HB -0.00 -0.00 0.14 -0.04 2.12 2.22 1dliA1 VAL 312 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.69 1dliA1 VAL 312 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.75 1dliA1 GLY 313 H -0.08 0.74 0.34 -0.55 8.43 8.88 1dliA1 GLY 313 HA2 -0.01 0.14 0.81 -0.51 4.01 4.44 1dliA1 GLY 313 HA3 -0.54 0.02 0.32 -0.51 4.01 3.30 1dliA1 VAL 314 H 0.34 0.89 0.43 -0.55 8.24 9.34 1dliA1 VAL 314 HA 0.28 0.25 0.92 -0.75 4.13 4.83 1dliA1 VAL 314 HB 0.14 -0.11 0.18 -0.04 2.12 2.28 1dliA1 VAL 314 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 1dliA1 VAL 314 HG23 0.11 0.02 -0.07 -0.04 0.95 0.96 1dliA1 TYR 315 H 0.39 0.70 0.28 -0.55 8.29 9.10 1dliA1 TYR 315 HA -0.09 0.04 0.80 -0.75 4.56 4.54 1dliA1 TYR 315 HB2 0.21 0.04 -0.02 -0.04 3.06 3.24 1dliA1 TYR 315 HB3 0.11 0.01 0.11 -0.04 2.98 3.17 1dliA1 TYR 315 HD2 -0.10 0.01 -0.03 -0.04 7.15 6.99 1dliA1 TYR 315 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.68 1dliA1 ARG 316 H -0.26 0.54 0.24 -0.55 8.46 8.43 1dliA1 ARG 316 HA -0.27 -0.01 0.45 -0.75 4.34 3.76 1dliA1 ARG 316 HB2 -0.17 0.16 0.21 -0.04 1.90 2.07 1dliA1 ARG 316 HB3 -0.16 -0.22 0.11 -0.04 1.80 1.49 1dliA1 ARG 316 HG2 -1.24 0.06 -0.36 -0.04 1.67 0.08 1dliA1 ARG 316 HG3 -0.37 -0.01 -0.05 -0.04 1.67 1.20 1dliA1 ARG 316 HD2 -0.63 0.22 0.13 -0.04 3.22 2.90 1dliA1 ARG 316 HD3 -0.62 0.01 -0.01 -0.04 3.22 2.57 1dliA1 LEU 317 H -0.08 0.01 0.11 -0.55 8.37 7.86 1dliA1 LEU 317 HA -0.01 0.24 0.74 -0.75 4.35 4.56 1dliA1 LEU 317 HB2 -0.58 -0.04 -0.10 -0.04 1.64 0.88 1dliA1 LEU 317 HB3 -0.28 -0.04 0.02 -0.04 1.64 1.31 1dliA1 LEU 317 HG -0.22 -0.02 -0.36 -0.04 1.64 1.00 1dliA1 LEU 317 HD13 -0.42 -0.00 -0.13 -0.04 0.93 0.33 1dliA1 LEU 317 HD23 -0.06 0.06 -0.17 -0.04 0.89 0.68 1dliA1 ILE 318 H 0.08 -0.03 0.04 -0.55 8.25 7.79 1dliA1 ILE 318 HA 0.25 0.17 0.40 -0.75 4.18 4.24 1dliA1 ILE 318 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 1dliA1 ILE 318 HG12 -0.02 -0.10 0.06 -0.04 1.49 1.39 1dliA1 ILE 318 HG13 0.01 0.02 -0.10 -0.04 1.21 1.09 1dliA1 ILE 318 HG23 0.06 -0.00 -0.04 -0.04 0.93 0.91 1dliA1 ILE 318 HD13 -0.02 0.02 0.03 -0.04 0.88 0.86 1dliA1 MET 319 H 0.06 0.33 0.33 -0.55 8.47 8.64 1dliA1 MET 319 HA 0.07 0.09 0.48 -0.75 4.52 4.41 1dliA1 MET 319 HB2 0.07 -0.05 0.04 -0.04 2.15 2.17 1dliA1 MET 319 HB3 0.09 -0.03 -0.07 -0.04 2.03 1.98 1dliA1 MET 319 HG2 0.02 -0.13 -0.03 -0.04 2.63 2.45 1dliA1 MET 319 HG3 0.00 -0.00 0.07 -0.04 2.56 2.59 1dliA1 MET 319 HE3 -0.03 -0.05 0.03 -0.04 2.10 2.01 1dliA1 LYS 320 H 0.01 0.18 -0.17 -0.55 8.42 7.88 1dliA1 LYS 320 HA -0.00 0.19 0.42 -0.75 4.32 4.17 1dliA1 LYS 320 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 1dliA1 LYS 320 HB3 0.01 0.05 -0.17 -0.04 1.79 1.64 1dliA1 LYS 320 HG2 -0.01 -0.23 -0.15 -0.04 1.46 1.03 1dliA1 LYS 320 HG3 -0.01 0.28 -0.40 -0.04 1.46 1.29 1dliA1 LYS 320 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1dliA1 LYS 320 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.55 1dliA1 LYS 320 HE2 -0.05 -0.22 -0.06 -0.04 2.99 2.62 1dliA1 LYS 320 HE3 -0.02 0.16 -0.11 -0.04 2.99 2.98 1dliA1 SER 321 H -0.01 0.61 0.00 -0.55 8.46 8.52 1dliA1 SER 321 HA -0.00 0.03 0.35 -0.75 4.49 4.11 1dliA1 SER 321 HB2 -0.00 -0.12 0.03 -0.04 3.95 3.81 1dliA1 SER 321 HB3 0.00 0.07 -0.02 -0.04 3.93 3.94 1dliA1 ASN 322 H -0.00 0.15 0.18 -0.55 8.53 8.30 1dliA1 ASN 322 HA -0.00 0.04 0.37 -0.75 4.76 4.41 1dliA1 ASN 322 HB2 -0.00 0.17 0.00 -0.04 2.88 3.01 1dliA1 ASN 322 HB3 0.00 -0.03 0.18 -0.04 2.79 2.89 1dliA1 ASN 322 HD21 -0.00 0.05 -0.07 -0.04 7.03 6.97 1dliA1 ASN 322 HD22 -0.01 0.04 -0.18 -0.04 7.74 7.56 1dliA1 SER 323 H -0.01 0.39 -0.44 -0.55 8.46 7.86 1dliA1 SER 323 HA -0.03 0.09 0.52 -0.75 4.49 4.31 1dliA1 SER 323 HB2 -0.03 0.07 -0.01 -0.04 3.95 3.94 1dliA1 SER 323 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 1dliA1 ASP 324 H -0.04 0.03 0.18 -0.55 8.40 8.03 1dliA1 ASP 324 HA -0.07 0.26 0.87 -0.75 4.63 4.93 1dliA1 ASP 324 HB2 -0.03 0.07 0.22 -0.04 2.71 2.92 1dliA1 ASP 324 HB3 0.00 0.10 0.02 -0.04 2.70 2.78 1dliA1 ASN 325 H -0.15 0.13 0.14 -0.55 8.53 8.09 1dliA1 ASN 325 HA -0.80 0.29 0.59 -0.75 4.76 4.09 1dliA1 ASN 325 HB2 -0.20 -0.08 0.22 -0.04 2.88 2.78 1dliA1 ASN 325 HB3 -0.11 0.18 0.02 -0.04 2.79 2.84 1dliA1 ASN 325 HD21 -0.14 -0.02 0.04 -0.04 7.03 6.87 1dliA1 ASN 325 HD22 0.22 0.10 -0.02 -0.04 7.74 8.00 1dliA1 PHE 326 H -0.41 0.20 0.12 -0.55 8.34 7.70 1dliA1 PHE 326 HA 0.01 0.18 0.99 -0.75 4.62 5.05 1dliA1 PHE 326 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1dliA1 PHE 326 HB3 0.00 0.31 0.08 -0.04 3.06 3.41 1dliA1 PHE 326 HD2 -0.02 0.01 -0.44 -0.04 7.28 6.79 1dliA1 PHE 326 HE2 -0.04 0.02 -0.16 -0.04 7.38 7.15 1dliA1 PHE 326 HZ -0.05 0.13 -0.29 -0.04 7.32 7.08 1dliA1 ARG 327 H 0.01 0.00 -0.03 -0.55 8.46 7.89 1dliA1 ARG 327 HA 0.10 0.09 0.44 -0.75 4.34 4.21 1dliA1 ARG 327 HB2 0.06 -0.12 0.08 -0.04 1.90 1.88 1dliA1 ARG 327 HB3 0.14 0.12 -0.13 -0.04 1.80 1.88 1dliA1 ARG 327 HG2 -0.00 0.09 0.07 -0.04 1.67 1.79 1dliA1 ARG 327 HG3 -0.03 -0.07 0.10 -0.04 1.67 1.62 1dliA1 ARG 327 HD2 -0.27 0.05 0.03 -0.04 3.22 2.99 1dliA1 ARG 327 HD3 -0.23 0.06 0.04 -0.04 3.22 3.06 1dliA1 GLU 328 H 0.11 0.14 0.20 -0.55 8.60 8.51 1dliA1 GLU 328 HA 0.09 0.07 0.33 -0.75 4.29 4.03 1dliA1 GLU 328 HB2 0.12 0.12 0.02 -0.04 2.09 2.31 1dliA1 GLU 328 HB3 0.10 0.05 0.20 -0.04 1.99 2.29 1dliA1 GLU 328 HG2 0.17 -0.23 -0.21 -0.04 2.34 2.03 1dliA1 GLU 328 HG3 0.14 0.12 -0.01 -0.04 2.34 2.55 1dliA1 SER 329 H 0.12 0.49 -0.34 -0.55 8.46 8.19 1dliA1 SER 329 HA 0.09 0.00 0.41 -0.75 4.49 4.24 1dliA1 SER 329 HB2 0.16 -0.01 0.08 -0.04 3.95 4.14 1dliA1 SER 329 HB3 0.11 -0.09 0.12 -0.04 3.93 4.02 1dliA1 ALA 330 H 0.09 0.20 0.15 -0.55 8.40 8.29 1dliA1 ALA 330 HA 0.06 0.11 0.26 -0.75 4.34 4.02 1dliA1 ALA 330 HB3 0.11 0.07 -0.22 -0.04 1.41 1.33 1dliA1 ILE 331 H 0.15 0.12 -0.30 -0.55 8.25 7.67 1dliA1 ILE 331 HA 0.23 0.12 0.38 -0.75 4.18 4.16 1dliA1 ILE 331 HB 0.26 -0.05 0.01 -0.04 1.89 2.07 1dliA1 ILE 331 HG12 0.17 0.00 -0.04 -0.04 1.49 1.58 1dliA1 ILE 331 HG13 0.36 0.00 -0.02 -0.04 1.21 1.51 1dliA1 ILE 331 HG23 0.09 0.05 -0.17 -0.04 0.93 0.85 1dliA1 ILE 331 HD13 0.31 0.04 -0.16 -0.04 0.88 1.03 1dliA1 LYS 332 H 0.08 0.40 -0.46 -0.55 8.42 7.88 1dliA1 LYS 332 HA 0.03 0.08 0.43 -0.75 4.32 4.10 1dliA1 LYS 332 HB2 0.05 0.24 0.08 -0.04 1.87 2.20 1dliA1 LYS 332 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 1dliA1 LYS 332 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1dliA1 LYS 332 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 1dliA1 LYS 332 HD2 0.08 -0.01 0.07 -0.04 1.69 1.80 1dliA1 LYS 332 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1dliA1 LYS 332 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1dliA1 LYS 332 HE3 0.11 0.03 0.06 -0.04 2.99 3.16 1dliA1 ASP 333 H 0.04 0.30 -0.19 -0.55 8.40 8.00 1dliA1 ASP 333 HA 0.01 0.05 0.47 -0.75 4.63 4.40 1dliA1 ASP 333 HB2 0.01 0.16 0.10 -0.04 2.71 2.94 1dliA1 ASP 333 HB3 0.00 0.01 0.02 -0.04 2.70 2.70 1dliA1 VAL 334 H 0.01 0.28 -0.26 -0.55 8.24 7.72 1dliA1 VAL 334 HA -0.06 0.08 0.38 -0.75 4.13 3.77 1dliA1 VAL 334 HB -0.05 0.04 0.12 -0.04 2.12 2.20 1dliA1 VAL 334 HG13 -0.21 -0.00 -0.16 -0.04 0.97 0.56 1dliA1 VAL 334 HG23 -0.18 0.06 0.05 -0.04 0.95 0.84 1dliA1 ILE 335 H 0.01 0.46 -0.24 -0.55 8.25 7.93 1dliA1 ILE 335 HA -0.01 0.05 0.34 -0.75 4.18 3.80 1dliA1 ILE 335 HB 0.01 0.08 0.17 -0.04 1.89 2.11 1dliA1 ILE 335 HG12 0.03 -0.00 -0.02 -0.04 1.49 1.46 1dliA1 ILE 335 HG13 0.04 0.28 0.08 -0.04 1.21 1.57 1dliA1 ILE 335 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.71 1dliA1 ILE 335 HD13 0.02 -0.05 -0.11 -0.04 0.88 0.70 1dliA1 ASP 336 H -0.00 0.48 -0.20 -0.55 8.40 8.13 1dliA1 ASP 336 HA -0.00 -0.02 0.36 -0.75 4.63 4.21 1dliA1 ASP 336 HB2 0.00 0.14 0.19 -0.04 2.71 3.00 1dliA1 ASP 336 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 1dliA1 ILE 337 H -0.02 0.49 -0.17 -0.55 8.25 8.01 1dliA1 ILE 337 HA -0.02 0.00 0.39 -0.75 4.18 3.80 1dliA1 ILE 337 HB -0.05 0.12 0.12 -0.04 1.89 2.04 1dliA1 ILE 337 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.40 1dliA1 ILE 337 HG13 -0.02 0.17 0.09 -0.04 1.21 1.41 1dliA1 ILE 337 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.75 1dliA1 ILE 337 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.70 1dliA1 LEU 338 H -0.04 0.49 -0.19 -0.55 8.37 8.08 1dliA1 LEU 338 HA -0.05 0.01 0.34 -0.75 4.35 3.90 1dliA1 LEU 338 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 1dliA1 LEU 338 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1dliA1 LEU 338 HG -0.07 0.20 0.02 -0.04 1.64 1.75 1dliA1 LEU 338 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.70 1dliA1 LEU 338 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.72 1dliA1 LYS 339 H -0.02 0.52 -0.18 -0.55 8.42 8.20 1dliA1 LYS 339 HA -0.01 0.06 0.45 -0.75 4.32 4.07 1dliA1 LYS 339 HB2 -0.01 0.14 0.19 -0.04 1.87 2.16 1dliA1 LYS 339 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1dliA1 LYS 339 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 1dliA1 LYS 339 HG3 -0.00 0.04 0.00 -0.04 1.46 1.46 1dliA1 LYS 339 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 1dliA1 LYS 339 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1dliA1 LYS 339 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dliA1 LYS 339 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1dliA1 SER 340 H -0.02 0.36 -0.37 -0.55 8.46 7.89 1dliA1 SER 340 HA -0.01 -0.06 0.39 -0.75 4.49 4.06 1dliA1 SER 340 HB2 -0.01 -0.14 0.13 -0.04 3.95 3.89 1dliA1 SER 340 HB3 -0.02 0.20 0.23 -0.04 3.93 4.30 1dliA1 LYS 341 H -0.02 0.32 -0.94 -0.55 8.42 7.23 1dliA1 LYS 341 HA -0.02 0.10 0.80 -0.75 4.32 4.44 1dliA1 LYS 341 HB2 -0.03 0.16 0.05 -0.04 1.87 2.01 1dliA1 LYS 341 HB3 -0.03 -0.16 0.14 -0.04 1.79 1.70 1dliA1 LYS 341 HG2 -0.03 0.12 -0.12 -0.04 1.46 1.39 1dliA1 LYS 341 HG3 -0.04 -0.06 -0.04 -0.04 1.46 1.28 1dliA1 LYS 341 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1dliA1 LYS 341 HD3 -0.02 0.16 -0.57 -0.04 1.68 1.21 1dliA1 LYS 341 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1dliA1 LYS 341 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1dliA1 ASP 342 H -0.02 0.12 0.06 -0.55 8.40 8.01 1dliA1 ASP 342 HA -0.01 0.25 0.97 -0.75 4.63 5.08 1dliA1 ASP 342 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.69 1dliA1 ASP 342 HB3 -0.02 -0.00 0.27 -0.04 2.70 2.91 1dliA1 ILE 343 H -0.02 0.39 -0.21 -0.55 8.25 7.86 1dliA1 ILE 343 HA -0.02 0.21 1.01 -0.75 4.18 4.62 1dliA1 ILE 343 HB -0.03 0.03 -0.07 -0.04 1.89 1.78 1dliA1 ILE 343 HG12 -0.04 0.08 -0.14 -0.04 1.49 1.34 1dliA1 ILE 343 HG13 -0.03 -0.16 -0.43 -0.04 1.21 0.54 1dliA1 ILE 343 HG23 -0.03 0.02 -0.24 -0.04 0.93 0.64 1dliA1 ILE 343 HD13 -0.05 0.00 -0.07 -0.04 0.88 0.72 1dliA1 LYS 344 H -0.02 0.41 0.26 -0.55 8.42 8.51 1dliA1 LYS 344 HA -0.01 0.05 0.51 -0.75 4.32 4.13 1dliA1 LYS 344 HB2 -0.01 0.00 0.09 -0.04 1.87 1.91 1dliA1 LYS 344 HB3 -0.02 0.02 0.14 -0.04 1.79 1.89 1dliA1 LYS 344 HG2 -0.00 -0.00 -0.28 -0.04 1.46 1.14 1dliA1 LYS 344 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.45 1dliA1 LYS 344 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.58 1dliA1 LYS 344 HD3 -0.02 -0.01 -0.13 -0.04 1.68 1.48 1dliA1 LYS 344 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.80 1dliA1 LYS 344 HE3 0.00 0.00 -0.07 -0.04 2.99 2.88 1dliA1 ILE 345 H 0.00 0.20 0.21 -0.55 8.25 8.12 1dliA1 ILE 345 HA 0.02 0.30 1.05 -0.75 4.18 4.78 1dliA1 ILE 345 HB 0.01 -0.13 0.12 -0.04 1.89 1.86 1dliA1 ILE 345 HG12 -0.00 0.26 -0.11 -0.04 1.49 1.59 1dliA1 ILE 345 HG13 0.00 -0.07 -0.05 -0.04 1.21 1.05 1dliA1 ILE 345 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 1dliA1 ILE 345 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 1dliA1 ILE 346 H 0.05 0.71 0.34 -0.55 8.25 8.81 1dliA1 ILE 346 HA 0.08 0.20 1.04 -0.75 4.18 4.74 1dliA1 ILE 346 HB 0.17 -0.02 0.03 -0.04 1.89 2.02 1dliA1 ILE 346 HG12 -0.04 0.11 -0.12 -0.04 1.49 1.40 1dliA1 ILE 346 HG13 0.11 -0.14 -0.06 -0.04 1.21 1.08 1dliA1 ILE 346 HG23 0.02 0.00 -0.18 -0.04 0.93 0.74 1dliA1 ILE 346 HD13 -0.18 0.01 -0.16 -0.04 0.88 0.51 1dliA1 ILE 347 H 0.13 0.61 0.29 -0.55 8.25 8.72 1dliA1 ILE 347 HA 0.21 0.26 1.08 -0.75 4.18 4.97 1dliA1 ILE 347 HB -0.00 -0.06 -0.06 -0.04 1.89 1.73 1dliA1 ILE 347 HG12 0.05 0.09 -0.20 -0.04 1.49 1.40 1dliA1 ILE 347 HG13 0.05 -0.02 -0.40 -0.04 1.21 0.79 1dliA1 ILE 347 HG23 -0.08 -0.01 -0.32 -0.04 0.93 0.48 1dliA1 ILE 347 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1dliA1 TYR 348 H -0.04 0.81 0.23 -0.55 8.29 8.73 1dliA1 TYR 348 HA -0.18 0.19 0.77 -0.75 4.56 4.59 1dliA1 TYR 348 HB2 -1.12 0.11 0.00 -0.04 3.06 2.01 1dliA1 TYR 348 HB3 -1.07 -0.01 0.19 -0.04 2.98 2.05 1dliA1 TYR 348 HD2 -0.24 0.11 0.04 -0.04 7.15 7.02 1dliA1 TYR 348 HE2 -0.02 0.13 -0.05 -0.04 6.85 6.87 1dliA1 GLU 349 H -0.33 0.28 -0.16 -0.55 8.60 7.85 1dliA1 GLU 349 HA -0.47 0.14 0.80 -0.75 4.29 4.00 1dliA1 GLU 349 HB2 -0.26 0.02 -0.23 -0.04 2.09 1.58 1dliA1 GLU 349 HB3 -0.23 0.08 -0.01 -0.04 1.99 1.78 1dliA1 GLU 349 HG2 -0.37 0.01 -0.14 -0.04 2.34 1.80 1dliA1 GLU 349 HG3 -0.07 -0.07 -0.23 -0.04 2.34 1.92 1dliA1 PRO 350 HA -0.20 0.14 0.39 -0.51 4.44 4.27 1dliA1 PRO 350 HB2 -0.14 -0.02 0.05 -0.04 2.28 2.13 1dliA1 PRO 350 HB3 -0.11 0.09 0.08 -0.04 2.02 2.04 1dliA1 PRO 350 HG2 -0.23 0.05 0.05 -0.04 2.03 1.86 1dliA1 PRO 350 HG3 -0.54 0.10 0.06 -0.04 2.03 1.61 1dliA1 PRO 350 HD2 -0.42 0.04 0.14 -0.04 3.68 3.40 1dliA1 PRO 350 HD3 -1.28 0.19 -0.11 -0.04 3.65 2.41 1dliA1 MET 351 H -0.09 0.01 -0.28 -0.55 8.47 7.57 1dliA1 MET 351 HA -0.00 0.12 0.37 -0.75 4.52 4.25 1dliA1 MET 351 HB2 0.12 -0.10 -0.04 -0.04 2.15 2.08 1dliA1 MET 351 HB3 0.09 0.01 0.02 -0.04 2.03 2.10 1dliA1 MET 351 HG2 -0.01 0.06 0.04 -0.04 2.63 2.67 1dliA1 MET 351 HG3 -0.02 -0.02 0.00 -0.04 2.56 2.48 1dliA1 MET 351 HE3 -0.02 0.05 0.04 -0.04 2.10 2.13 1dliA1 LEU 352 H -0.06 0.66 -0.52 -0.55 8.37 7.91 1dliA1 LEU 352 HA 0.07 0.09 0.90 -0.75 4.35 4.65 1dliA1 LEU 352 HB2 -0.11 -0.15 -0.13 -0.04 1.64 1.21 1dliA1 LEU 352 HB3 -0.11 0.09 -0.07 -0.04 1.64 1.51 1dliA1 LEU 352 HG -0.05 0.02 -0.28 -0.04 1.64 1.29 1dliA1 LEU 352 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 1dliA1 LEU 352 HD23 -0.24 -0.03 -0.17 -0.04 0.89 0.41 1dliA1 ASN 353 H 0.01 0.05 0.14 -0.55 8.53 8.19 1dliA1 ASN 353 HA -0.01 0.22 0.78 -0.75 4.76 5.00 1dliA1 ASN 353 HB2 0.00 0.01 0.05 -0.04 2.88 2.91 1dliA1 ASN 353 HB3 0.00 -0.05 0.11 -0.04 2.79 2.82 1dliA1 ASN 353 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1dliA1 ASN 353 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1dliA1 LYS 354 H -0.00 0.12 0.14 -0.55 8.42 8.12 1dliA1 LYS 354 HA -0.01 0.17 0.72 -0.75 4.32 4.45 1dliA1 LYS 354 HB2 -0.00 0.12 0.04 -0.04 1.87 1.98 1dliA1 LYS 354 HB3 -0.00 0.04 -0.17 -0.04 1.79 1.62 1dliA1 LYS 354 HG2 0.00 -0.13 0.01 -0.04 1.46 1.31 1dliA1 LYS 354 HG3 0.00 0.02 -0.28 -0.04 1.46 1.16 1dliA1 LYS 354 HD2 0.00 0.07 -0.07 -0.04 1.69 1.65 1dliA1 LYS 354 HD3 0.00 0.01 -0.06 -0.04 1.68 1.60 1dliA1 LYS 354 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 1dliA1 LYS 354 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.84 1dliA1 LEU 355 H -0.01 0.19 0.09 -0.55 8.37 8.09 1dliA1 LEU 355 HA -0.03 0.02 0.60 -0.75 4.35 4.19 1dliA1 LEU 355 HB2 -0.01 0.17 0.03 -0.04 1.64 1.79 1dliA1 LEU 355 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 1dliA1 LEU 355 HG -0.03 -0.05 -0.13 -0.04 1.64 1.39 1dliA1 LEU 355 HD13 -0.01 0.02 -0.30 -0.04 0.93 0.60 1dliA1 LEU 355 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 1dliA1 GLU 356 H -0.01 0.04 0.13 -0.55 8.60 8.22 1dliA1 GLU 356 HA 0.00 0.06 0.37 -0.75 4.29 3.97 1dliA1 GLU 356 HB2 0.00 -0.07 0.08 -0.04 2.09 2.06 1dliA1 GLU 356 HB3 0.01 -0.00 0.12 -0.04 1.99 2.08 1dliA1 GLU 356 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 1dliA1 GLU 356 HG3 -0.00 -0.03 0.15 -0.04 2.34 2.41 1dliA1 SER 357 H 0.00 0.09 0.18 -0.55 8.46 8.18 1dliA1 SER 357 HA 0.00 0.18 0.38 -0.75 4.49 4.30 1dliA1 SER 357 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1dliA1 SER 357 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1dliA1 GLU 358 H 0.00 -0.10 -0.33 -0.55 8.60 7.63 1dliA1 GLU 358 HA 0.00 0.31 0.86 -0.75 4.29 4.70 1dliA1 GLU 358 HB2 0.00 -0.08 -0.02 -0.04 2.09 1.96 1dliA1 GLU 358 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1dliA1 GLU 358 HG2 0.00 0.10 -0.10 -0.04 2.34 2.30 1dliA1 GLU 358 HG3 0.00 -0.13 -0.11 -0.04 2.34 2.06 1dliA1 ASP 359 H 0.00 0.11 -0.30 -0.55 8.40 7.67 1dliA1 ASP 359 HA -0.00 -0.05 0.35 -0.75 4.63 4.18 1dliA1 ASP 359 HB2 -0.01 -0.16 0.09 -0.04 2.71 2.59 1dliA1 ASP 359 HB3 -0.01 0.16 0.01 -0.04 2.70 2.82 1dliA1 GLN 360 H 0.00 0.04 0.21 -0.55 8.47 8.18 1dliA1 GLN 360 HA 0.00 0.18 0.56 -0.75 4.36 4.35 1dliA1 GLN 360 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 1dliA1 GLN 360 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1dliA1 GLN 360 HG2 0.00 0.03 0.04 -0.04 2.40 2.44 1dliA1 GLN 360 HG3 0.00 0.02 0.08 -0.04 2.39 2.45 1dliA1 GLN 360 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1dliA1 GLN 360 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 1dliA1 SER 361 H 0.00 -0.15 -0.19 -0.55 8.46 7.57 1dliA1 SER 361 HA 0.01 0.23 0.58 -0.75 4.49 4.56 1dliA1 SER 361 HB2 -0.00 -0.12 -0.10 -0.04 3.95 3.69 1dliA1 SER 361 HB3 0.02 0.00 -0.11 -0.04 3.93 3.80 1dliA1 VAL 362 H 0.03 0.53 0.38 -0.55 8.24 8.63 1dliA1 VAL 362 HA 0.02 0.20 0.91 -0.75 4.13 4.50 1dliA1 VAL 362 HB 0.04 -0.05 0.12 -0.04 2.12 2.19 1dliA1 VAL 362 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.80 1dliA1 VAL 362 HG23 0.02 0.05 -0.11 -0.04 0.95 0.86 1dliA1 LEU 363 H 0.02 0.20 0.09 -0.55 8.37 8.14 1dliA1 LEU 363 HA 0.04 0.19 0.77 -0.75 4.35 4.59 1dliA1 LEU 363 HB2 -0.01 -0.07 -0.02 -0.04 1.64 1.50 1dliA1 LEU 363 HB3 0.00 0.03 0.13 -0.04 1.64 1.77 1dliA1 LEU 363 HG -0.02 -0.03 -0.25 -0.04 1.64 1.30 1dliA1 LEU 363 HD13 -0.07 0.09 -0.12 -0.04 0.93 0.78 1dliA1 LEU 363 HD23 -0.04 0.06 -0.37 -0.04 0.89 0.50 1dliA1 VAL 364 H 0.13 0.55 0.17 -0.55 8.24 8.54 1dliA1 VAL 364 HA 0.10 0.15 0.90 -0.75 4.13 4.53 1dliA1 VAL 364 HB 0.33 -0.00 0.06 -0.04 2.12 2.47 1dliA1 VAL 364 HG13 0.15 0.01 -0.12 -0.04 0.97 0.97 1dliA1 VAL 364 HG23 0.12 0.05 -0.24 -0.04 0.95 0.83 1dliA1 ASN 365 H 0.08 0.25 -0.01 -0.55 8.53 8.32 1dliA1 ASN 365 HA 0.30 0.14 0.66 -0.75 4.76 5.11 1dliA1 ASN 365 HB2 0.04 0.06 0.04 -0.04 2.88 2.98 1dliA1 ASN 365 HB3 0.04 -0.01 0.11 -0.04 2.79 2.88 1dliA1 ASN 365 HD21 -0.08 0.26 -0.06 -0.04 7.03 7.12 1dliA1 ASN 365 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 1dliA1 ASP 366 H 0.13 0.12 -0.31 -0.55 8.40 7.80 1dliA1 ASP 366 HA 0.09 0.14 0.69 -0.75 4.63 4.79 1dliA1 ASP 366 HB2 0.06 0.10 0.07 -0.04 2.71 2.90 1dliA1 ASP 366 HB3 0.07 -0.01 0.12 -0.04 2.70 2.85 1dliA1 LEU 367 H 0.01 0.24 0.09 -0.55 8.37 8.16 1dliA1 LEU 367 HA -0.39 0.13 0.31 -0.75 4.35 3.64 1dliA1 LEU 367 HB2 -0.44 0.05 0.07 -0.04 1.64 1.28 1dliA1 LEU 367 HB3 -0.12 -0.03 0.10 -0.04 1.64 1.55 1dliA1 LEU 367 HG -0.15 0.03 -0.17 -0.04 1.64 1.31 1dliA1 LEU 367 HD13 -0.59 -0.00 -0.00 -0.04 0.93 0.29 1dliA1 LEU 367 HD23 -0.11 0.03 0.00 -0.04 0.89 0.77 1dliA1 GLU 368 H -0.01 0.07 -0.12 -0.55 8.60 7.99 1dliA1 GLU 368 HA -0.01 0.13 0.36 -0.75 4.29 4.02 1dliA1 GLU 368 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 1dliA1 GLU 368 HB3 0.01 0.09 -0.08 -0.04 1.99 1.96 1dliA1 GLU 368 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1dliA1 GLU 368 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1dliA1 ASN 369 H 0.04 0.04 -0.26 -0.55 8.53 7.80 1dliA1 ASN 369 HA 0.02 0.09 0.33 -0.75 4.76 4.44 1dliA1 ASN 369 HB2 0.07 0.03 0.02 -0.04 2.88 2.96 1dliA1 ASN 369 HB3 0.04 0.05 -0.06 -0.04 2.79 2.79 1dliA1 ASN 369 HD21 0.03 0.03 -0.00 -0.04 7.03 7.04 1dliA1 ASN 369 HD22 0.05 -0.01 0.00 -0.04 7.74 7.73 1dliA1 PHE 370 H 0.17 0.39 -0.30 -0.55 8.34 8.04 1dliA1 PHE 370 HA 0.01 -0.01 0.26 -0.75 4.62 4.13 1dliA1 PHE 370 HB2 0.00 0.10 0.02 -0.04 3.15 3.23 1dliA1 PHE 370 HB3 -0.14 0.15 0.13 -0.04 3.06 3.16 1dliA1 PHE 370 HD2 0.00 0.02 -0.18 -0.04 7.28 7.08 1dliA1 PHE 370 HE2 0.08 0.02 -0.24 -0.04 7.38 7.21 1dliA1 PHE 370 HZ 0.16 0.02 -0.95 -0.04 7.32 6.51 1dliA1 LYS 371 H 0.10 0.48 -0.18 -0.55 8.42 8.27 1dliA1 LYS 371 HA -0.16 0.02 0.32 -0.75 4.32 3.75 1dliA1 LYS 371 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 1dliA1 LYS 371 HB3 -0.03 0.01 -0.03 -0.04 1.79 1.70 1dliA1 LYS 371 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.40 1dliA1 LYS 371 HG3 0.09 0.10 0.05 -0.04 1.46 1.66 1dliA1 LYS 371 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1dliA1 LYS 371 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.49 1dliA1 LYS 371 HE2 -0.09 -0.04 0.02 -0.04 2.99 2.84 1dliA1 LYS 371 HE3 -0.09 -0.06 -0.04 -0.04 2.99 2.77 1dliA1 LYS 372 H -0.03 0.31 -0.28 -0.55 8.42 7.87 1dliA1 LYS 372 HA -0.04 0.01 0.33 -0.75 4.32 3.87 1dliA1 LYS 372 HB2 -0.01 -0.00 0.21 -0.04 1.87 2.02 1dliA1 LYS 372 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.65 1dliA1 LYS 372 HG2 -0.02 0.01 0.01 -0.04 1.46 1.41 1dliA1 LYS 372 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 1dliA1 LYS 372 HD2 -0.00 -0.11 -0.13 -0.04 1.69 1.40 1dliA1 LYS 372 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1dliA1 LYS 372 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1dliA1 LYS 372 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1dliA1 GLN 373 H -0.08 0.53 -0.12 -0.55 8.47 8.25 1dliA1 GLN 373 HA -0.06 0.07 0.44 -0.75 4.36 4.06 1dliA1 GLN 373 HB2 -0.09 0.02 -0.02 -0.04 2.15 2.02 1dliA1 GLN 373 HB3 -0.06 -0.08 -0.06 -0.04 2.02 1.78 1dliA1 GLN 373 HG2 -0.02 -0.02 -0.06 -0.04 2.40 2.26 1dliA1 GLN 373 HG3 -0.02 0.04 -0.03 -0.04 2.39 2.33 1dliA1 GLN 373 HE21 0.04 -0.07 -0.12 -0.04 6.97 6.77 1dliA1 GLN 373 HE22 0.02 -0.02 -0.14 -0.04 7.69 7.51 1dliA1 ALA 374 H -0.26 0.43 -0.19 -0.55 8.40 7.83 1dliA1 ALA 374 HA -0.17 -0.04 0.43 -0.75 4.34 3.81 1dliA1 ALA 374 HB3 -0.42 -0.02 -0.04 -0.04 1.41 0.89 1dliA1 ASN 375 H -0.08 0.47 0.38 -0.55 8.53 8.75 1dliA1 ASN 375 HA -0.05 0.08 0.56 -0.75 4.76 4.60 1dliA1 ASN 375 HB2 -0.05 0.16 0.33 -0.04 2.88 3.28 1dliA1 ASN 375 HB3 -0.04 0.02 0.02 -0.04 2.79 2.74 1dliA1 ASN 375 HD21 -0.03 0.02 0.02 -0.04 7.03 6.99 1dliA1 ASN 375 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1dliA1 ILE 376 H -0.06 0.24 0.25 -0.55 8.25 8.13 1dliA1 ILE 376 HA -0.01 0.33 0.82 -0.75 4.18 4.57 1dliA1 ILE 376 HB -0.02 -0.13 0.02 -0.04 1.89 1.72 1dliA1 ILE 376 HG12 -0.01 0.10 -0.09 -0.04 1.49 1.44 1dliA1 ILE 376 HG13 -0.03 -0.08 -0.65 -0.04 1.21 0.41 1dliA1 ILE 376 HG23 0.04 0.00 -0.14 -0.04 0.93 0.80 1dliA1 ILE 376 HD13 -0.06 -0.00 -0.22 -0.04 0.88 0.56 1dliA1 ILE 377 H 0.05 0.87 0.34 -0.55 8.25 8.96 1dliA1 ILE 377 HA 0.08 0.27 1.10 -0.75 4.18 4.87 1dliA1 ILE 377 HB 0.08 -0.01 0.08 -0.04 1.89 2.00 1dliA1 ILE 377 HG12 -0.18 -0.04 -0.10 -0.04 1.49 1.13 1dliA1 ILE 377 HG13 -0.07 0.06 -0.28 -0.04 1.21 0.88 1dliA1 ILE 377 HG23 0.29 -0.03 -0.17 -0.04 0.93 0.99 1dliA1 ILE 377 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 1dliA1 VAL 378 H 0.21 0.64 0.32 -0.55 8.24 8.85 1dliA1 VAL 378 HA 0.33 0.28 0.92 -0.75 4.13 4.91 1dliA1 VAL 378 HB 0.17 -0.00 0.05 -0.04 2.12 2.30 1dliA1 VAL 378 HG13 0.31 -0.03 -0.18 -0.04 0.97 1.03 1dliA1 VAL 378 HG23 0.12 0.02 -0.14 -0.04 0.95 0.90 1dliA1 THR 379 H 0.32 0.63 0.28 -0.55 8.28 8.97 1dliA1 THR 379 HA 0.22 0.18 0.75 -0.75 4.39 4.79 1dliA1 THR 379 HB 0.31 -0.01 -0.24 -0.04 4.32 4.35 1dliA1 THR 379 HG23 0.13 -0.02 -0.35 -0.04 1.22 0.93 1dliA1 ASN 380 H -0.01 0.23 0.12 -0.55 8.53 8.32 1dliA1 ASN 380 HA -0.98 0.04 0.55 -0.75 4.76 3.61 1dliA1 ASN 380 HB2 -0.10 -0.01 0.08 -0.04 2.88 2.81 1dliA1 ASN 380 HB3 -0.09 0.05 0.04 -0.04 2.79 2.74 1dliA1 ASN 380 HD21 -0.05 0.02 0.02 -0.04 7.03 6.98 1dliA1 ASN 380 HD22 -0.05 0.05 -0.15 -0.04 7.74 7.56 1dliA1 ARG 381 H -0.02 0.18 -0.04 -0.55 8.46 8.03 1dliA1 ARG 381 HA -0.03 0.13 0.87 -0.75 4.34 4.56 1dliA1 ARG 381 HB2 -0.00 -0.08 -0.03 -0.04 1.90 1.74 1dliA1 ARG 381 HB3 0.03 0.11 -0.10 -0.04 1.80 1.79 1dliA1 ARG 381 HG2 -0.01 -0.02 -0.14 -0.04 1.67 1.46 1dliA1 ARG 381 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 1dliA1 ARG 381 HD2 -0.10 -0.07 -0.90 -0.04 3.22 2.11 1dliA1 ARG 381 HD3 -0.04 -0.09 -0.27 -0.04 3.22 2.78 1dliA1 TYR 382 H 0.13 0.09 0.00 -0.55 8.29 7.96 1dliA1 TYR 382 HA 0.03 0.09 0.30 -0.75 4.56 4.23 1dliA1 TYR 382 HB2 -0.05 0.07 -0.01 -0.04 3.06 3.03 1dliA1 TYR 382 HB3 -0.04 -0.03 -0.05 -0.04 2.98 2.83 1dliA1 TYR 382 HD2 -0.03 -0.01 -0.24 -0.04 7.15 6.82 1dliA1 TYR 382 HE2 -0.04 0.01 -0.18 -0.04 6.85 6.60 1dliA1 ASP 383 H -0.98 0.27 0.11 -0.55 8.40 7.25 1dliA1 ASP 383 HA -0.07 0.18 0.70 -0.75 4.63 4.68 1dliA1 ASP 383 HB2 0.13 0.13 -0.16 -0.04 2.71 2.78 1dliA1 ASP 383 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.63 1dliA1 ASN 384 H -0.03 0.22 0.10 -0.55 8.53 8.27 1dliA1 ASN 384 HA 0.03 0.12 0.38 -0.75 4.76 4.53 1dliA1 ASN 384 HB2 0.01 -0.00 0.13 -0.04 2.88 2.97 1dliA1 ASN 384 HB3 0.01 0.04 0.00 -0.04 2.79 2.81 1dliA1 ASN 384 HD21 0.05 0.06 0.01 -0.04 7.03 7.11 1dliA1 ASN 384 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1dliA1 GLU 385 H -0.09 0.09 -0.30 -0.55 8.60 7.76 1dliA1 GLU 385 HA -0.05 0.13 0.50 -0.75 4.29 4.11 1dliA1 GLU 385 HB2 -0.03 0.03 0.15 -0.04 2.09 2.20 1dliA1 GLU 385 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1dliA1 GLU 385 HG2 0.03 -0.06 -0.10 -0.04 2.34 2.16 1dliA1 GLU 385 HG3 -0.11 0.06 -0.20 -0.04 2.34 2.05 1dliA1 LEU 386 H -0.25 0.26 -0.85 -0.55 8.37 6.98 1dliA1 LEU 386 HA -0.20 0.18 0.78 -0.75 4.35 4.36 1dliA1 LEU 386 HB2 -0.70 0.20 0.02 -0.04 1.64 1.12 1dliA1 LEU 386 HB3 -0.22 0.02 0.03 -0.04 1.64 1.43 1dliA1 LEU 386 HG -0.92 -0.10 -0.18 -0.04 1.64 0.40 1dliA1 LEU 386 HD13 -0.58 -0.02 -0.06 -0.04 0.93 0.23 1dliA1 LEU 386 HD23 -0.50 0.03 -0.07 -0.04 0.89 0.31 1dliA1 GLN 387 H -0.04 0.43 0.04 -0.55 8.47 8.35 1dliA1 GLN 387 HA 0.13 0.09 0.41 -0.75 4.36 4.22 1dliA1 GLN 387 HB2 0.07 0.06 0.20 -0.04 2.15 2.43 1dliA1 GLN 387 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1dliA1 GLN 387 HG2 0.03 0.00 -0.03 -0.04 2.40 2.35 1dliA1 GLN 387 HG3 0.05 0.00 0.07 -0.04 2.39 2.47 1dliA1 GLN 387 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1dliA1 GLN 387 HE22 0.01 0.01 -0.10 -0.04 7.69 7.56 1dliA1 ASP 388 H -0.02 0.10 -0.29 -0.55 8.40 7.65 1dliA1 ASP 388 HA -0.00 0.14 0.49 -0.75 4.63 4.51 1dliA1 ASP 388 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 1dliA1 ASP 388 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 1dliA1 VAL 389 H -0.01 0.33 -0.48 -0.55 8.24 7.53 1dliA1 VAL 389 HA -0.01 0.22 0.78 -0.75 4.13 4.38 1dliA1 VAL 389 HB -0.02 0.05 0.11 -0.04 2.12 2.22 1dliA1 VAL 389 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 1dliA1 VAL 389 HG23 -0.03 -0.03 -0.09 -0.04 0.95 0.75 1dliA1 LYS 390 H 0.03 0.30 -0.25 -0.55 8.42 7.94 1dliA1 LYS 390 HA 0.11 0.03 0.35 -0.75 4.32 4.06 1dliA1 LYS 390 HB2 0.06 0.10 0.24 -0.04 1.87 2.23 1dliA1 LYS 390 HB3 0.02 -0.02 0.12 -0.04 1.79 1.86 1dliA1 LYS 390 HG2 -0.02 0.03 -0.18 -0.04 1.46 1.26 1dliA1 LYS 390 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.38 1dliA1 LYS 390 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1dliA1 LYS 390 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 1dliA1 LYS 390 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.87 1dliA1 LYS 390 HE3 -0.15 -0.03 -0.02 -0.04 2.99 2.75 1dliA1 ASN 391 H 0.01 0.10 -0.24 -0.55 8.53 7.86 1dliA1 ASN 391 HA 0.01 0.13 0.51 -0.75 4.76 4.66 1dliA1 ASN 391 HB2 0.00 0.01 0.03 -0.04 2.88 2.89 1dliA1 ASN 391 HB3 0.00 0.05 0.14 -0.04 2.79 2.94 1dliA1 ASN 391 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.97 1dliA1 ASN 391 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 1dliA1 LYS 392 H 0.02 0.47 -0.33 -0.55 8.42 8.02 1dliA1 LYS 392 HA 0.03 0.24 0.97 -0.75 4.32 4.80 1dliA1 LYS 392 HB2 -0.00 0.13 0.26 -0.04 1.87 2.21 1dliA1 LYS 392 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.74 1dliA1 LYS 392 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1dliA1 LYS 392 HG3 -0.01 -0.11 -0.10 -0.04 1.46 1.21 1dliA1 LYS 392 HD2 -0.04 0.11 -0.20 -0.04 1.69 1.51 1dliA1 LYS 392 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1dliA1 LYS 392 HE2 -0.03 -0.15 0.01 -0.04 2.99 2.77 1dliA1 LYS 392 HE3 -0.06 -0.15 -0.03 -0.04 2.99 2.71 1dliA1 VAL 393 H 0.06 0.41 -0.11 -0.55 8.24 8.05 1dliA1 VAL 393 HA 0.11 0.21 1.09 -0.75 4.13 4.79 1dliA1 VAL 393 HB 0.13 0.12 0.17 -0.04 2.12 2.50 1dliA1 VAL 393 HG13 0.19 -0.04 -0.27 -0.04 0.97 0.80 1dliA1 VAL 393 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 1dliA1 TYR 394 H 0.24 0.78 0.36 -0.55 8.29 9.11 1dliA1 TYR 394 HA 0.07 0.20 0.96 -0.75 4.56 5.03 1dliA1 TYR 394 HB2 0.04 0.07 -0.05 -0.04 3.06 3.08 1dliA1 TYR 394 HB3 0.09 -0.06 0.09 -0.04 2.98 3.06 1dliA1 TYR 394 HD2 0.11 -0.02 -0.11 -0.04 7.15 7.09 1dliA1 TYR 394 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.70 1dliA1 SER 395 H -0.37 0.44 0.21 -0.55 8.46 8.19 1dliA1 SER 395 HA -0.06 0.11 0.55 -0.75 4.49 4.33 1dliA1 SER 395 HB2 0.05 0.10 -0.19 -0.04 3.95 3.87 1dliA1 SER 395 HB3 -0.03 0.01 -0.12 -0.04 3.93 3.74 1dliA1 ARG 396 H -0.19 0.16 0.11 -0.55 8.46 7.99 1dliA1 ARG 396 HA -0.12 0.24 0.79 -0.75 4.34 4.50 1dliA1 ARG 396 HB2 0.02 -0.03 -0.14 -0.04 1.90 1.71 1dliA1 ARG 396 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1dliA1 ARG 396 HG2 0.15 -0.05 -0.20 -0.04 1.67 1.52 1dliA1 ARG 396 HG3 0.20 0.03 -0.09 -0.04 1.67 1.77 1dliA1 ARG 396 HD2 -0.20 0.17 -0.20 -0.04 3.22 2.94 1dliA1 ARG 396 HD3 0.02 0.03 -0.11 -0.04 3.22 3.12 1dliA1 ASP 397 H -0.14 -0.00 -0.04 -0.55 8.40 7.67 1dliA1 ASP 397 HA -0.09 0.14 0.46 -0.75 4.63 4.38 1dliA1 ASP 397 HB2 -0.08 0.28 0.24 -0.04 2.71 3.11 1dliA1 ASP 397 HB3 -0.05 -0.00 0.07 -0.04 2.70 2.68 1dliA1 ILE 398 H -0.13 -0.01 0.25 -0.55 8.25 7.81 1dliA1 ILE 398 HA -0.28 0.30 1.03 -0.75 4.18 4.48 1dliA1 ILE 398 HB -0.70 -0.07 0.20 -0.04 1.89 1.29 1dliA1 ILE 398 HG12 -0.20 0.01 -0.05 -0.04 1.49 1.21 1dliA1 ILE 398 HG13 -0.16 0.27 -0.07 -0.04 1.21 1.20 1dliA1 ILE 398 HG23 -0.82 -0.00 -0.09 -0.04 0.93 -0.02 1dliA1 ILE 398 HD13 -0.12 -0.03 -0.05 -0.04 0.88 0.65 1dliA1 PHE 399 H -0.09 0.04 0.18 -0.55 8.34 7.91 1dliA1 PHE 399 HA -0.04 0.28 0.65 -0.75 4.62 4.75 1dliA1 PHE 399 HB2 -0.05 -0.07 0.03 -0.04 3.15 3.01 1dliA1 PHE 399 HB3 -0.03 0.06 0.09 -0.04 3.06 3.14 1dliA1 PHE 399 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.14 1dliA1 PHE 399 HE2 0.04 0.10 -0.04 -0.04 7.38 7.43 1dliA1 PHE 399 HZ -0.04 0.02 -0.07 -0.04 7.32 7.20 1dliA1 GLY 400 H 0.02 0.01 -0.21 -0.55 8.43 7.70 1dliA1 GLY 400 HA2 0.04 -0.01 0.26 -0.51 4.01 3.79 1dliA1 GLY 400 HA3 0.05 0.11 0.34 -0.51 4.01 4.00 1dliA1 ARG 401 H 0.04 0.20 0.03 -0.55 8.46 8.17 1dliA1 ARG 401 HA 0.01 0.09 0.50 -0.75 4.34 4.18 1dliA1 ARG 401 HB2 0.00 -0.12 0.08 -0.04 1.90 1.83 1dliA1 ARG 401 HB3 0.02 0.22 -0.07 -0.04 1.80 1.93 1dliA1 ARG 401 HG2 0.06 0.22 -0.41 -0.04 1.67 1.50 1dliA1 ARG 401 HG3 0.03 -0.13 -0.25 -0.04 1.67 1.28 1dliA1 ARG 401 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.03 1dliA1 ARG 401 HD3 -0.02 0.10 -0.07 -0.04 3.22 3.19 1dliA1 ASP 402 H -0.01 0.16 0.06 -0.55 8.40 8.06 1dliA1 ASP 402 HA -0.03 0.07 0.24 -0.75 4.63 4.15 1dliA1 ASP 402 HB2 -0.13 0.11 -0.08 -0.04 2.71 2.57 1dliA1 ASP 402 HB3 -0.22 0.05 0.09 -0.04 2.70 2.57