============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 24 0.840 5.980 54.035 11.353 -99.200 -91.000 TYR 27 0.840 6.781 44.951 9.794 -99.200 -91.000 TYR 28 0.840 10.010 52.535 12.973 -99.200 -91.000 TYR 29 0.840 9.423 48.542 5.092 -99.200 -91.000 PHE 40 1.000 15.281 52.392 -2.160 -99.200 -91.000 TYR 42 0.840 16.271 45.649 -1.750 -99.200 -91.000 TYR 46 0.840 21.405 32.978 6.822 -99.200 -91.000 TRP 55 1.040 16.728 44.627 7.906 -99.200 -91.000 TRP6 55 1.020 18.274 42.841 7.698 -99.200 -91.000 PHE 62 1.000 17.170 48.786 12.033 -99.200 -91.000 PHE 63 1.000 21.031 48.928 19.536 -99.200 -91.000 TYR 66 0.840 19.271 37.731 9.546 -99.200 -91.000 HIS 74 0.900 20.193 52.058 4.952 -99.200 -91.000 TYR 75 0.840 27.238 55.254 9.262 -99.200 -91.000 TYR 76 0.840 30.898 51.409 7.275 -99.200 -91.000 TYR 81 0.840 24.481 60.501 -2.498 -99.200 -91.000 TYR 83 0.840 35.715 60.289 -1.640 -99.200 -91.000 TYR 84 0.840 32.937 58.175 -5.556 -99.200 -91.000 HIS 88 0.900 36.484 62.997 -6.077 -99.200 -91.000 TYR 93 0.840 24.778 53.482 -9.351 -99.200 -91.000 HIS 105 0.900 22.360 38.407 7.113 -99.200 -91.000 TYR 106 0.840 24.970 36.032 -3.102 -99.200 -91.000 TYR 110 0.840 29.868 34.698 -2.130 -99.200 -91.000 PHE 114 1.000 28.494 39.329 -6.170 -99.200 -91.000 TRP 115 1.040 28.373 47.489 -9.751 -99.200 -91.000 TRP6 115 1.020 26.484 48.642 -8.924 -99.200 -91.000 TYR 122 0.840 28.040 44.713 0.964 -99.200 -91.000 PHE 130 1.000 37.176 38.071 3.378 -99.200 -91.000 HIS 142 0.900 37.765 46.988 -4.601 -99.200 -91.000 HIS 146 0.900 35.075 47.060 -9.139 -99.200 -91.000 TYR 151 0.840 25.834 53.686 -14.605 -99.200 -91.000 TYR 157 0.840 36.646 42.231 -12.961 -99.200 -91.000 PHE 172 1.000 38.839 57.588 -6.657 -99.200 -91.000 PHE 178 1.000 44.104 57.680 4.787 -99.200 -91.000 TYR 179 0.840 34.115 62.099 3.378 -99.200 -91.000 TRP 186 1.040 48.100 54.928 2.595 -99.200 -91.000 TRP6 186 1.020 47.381 55.910 0.573 -99.200 -91.000 TYR 193 0.840 42.322 38.152 4.899 -99.200 -91.000 TYR 211 0.840 49.155 40.976 2.881 -99.200 -91.000 HIS 216 0.900 59.656 47.448 -11.947 -99.200 -91.000 TYR 217 0.840 54.172 46.563 -17.495 -99.200 -91.000 TYR 221 0.840 49.135 35.358 -13.548 -99.200 -91.000 HIS 231 0.900 40.332 40.346 -8.004 -99.200 -91.000 TYR 242 0.840 52.504 54.262 0.293 -99.200 -91.000 HIS 250 0.900 58.783 50.295 -5.333 -99.200 -91.000 TYR 251 0.840 61.686 47.246 -7.365 -99.200 -91.000 PHE 267 1.000 45.368 57.467 -10.066 -99.200 -91.000 TYR 268 0.840 35.406 62.010 -10.220 -99.200 -91.000 TYR 274 0.840 42.001 63.464 -20.046 -99.200 -91.000 PHE 281 1.000 48.899 47.869 -15.337 -99.200 -91.000 TYR 296 0.840 46.899 69.804 -9.123 -99.200 -91.000 PHE 310 1.000 51.253 55.934 -13.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tliA1 ILE 1 HA -0.06 -0.09 0.17 -0.75 4.18 3.44 2tliA1 ILE 1 HB -0.30 -0.05 -0.09 -0.04 1.89 1.41 2tliA1 ILE 1 HG12 -0.29 0.04 -0.04 -0.04 1.49 1.16 2tliA1 ILE 1 HG13 -0.17 -0.02 0.01 -0.04 1.21 0.99 2tliA1 ILE 1 HG23 -0.15 0.03 -0.42 -0.04 0.93 0.34 2tliA1 ILE 1 HD13 -0.78 -0.01 -0.05 -0.04 0.88 -0.01 2tliA1 THR 2 H -0.03 0.08 0.06 -0.55 8.28 7.85 2tliA1 THR 2 HA 0.01 0.17 0.71 -0.75 4.39 4.53 2tliA1 THR 2 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 2tliA1 THR 2 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2tliA1 GLY 3 H 0.02 0.29 0.17 -0.55 8.43 8.36 2tliA1 GLY 3 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 2tliA1 GLY 3 HA3 0.02 0.11 0.24 -0.51 4.01 3.87 2tliA1 THR 4 H 0.10 0.59 0.32 -0.55 8.28 8.74 2tliA1 THR 4 HA 0.07 0.15 0.90 -0.75 4.39 4.76 2tliA1 THR 4 HB 0.21 -0.04 0.15 -0.04 4.32 4.59 2tliA1 THR 4 HG23 0.09 0.04 -0.10 -0.04 1.22 1.21 2tliA1 SER 5 H 0.06 0.14 0.22 -0.55 8.46 8.33 2tliA1 SER 5 HA 0.08 0.16 0.52 -0.75 4.49 4.49 2tliA1 SER 5 HB2 0.03 -0.02 0.15 -0.04 3.95 4.08 2tliA1 SER 5 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 2tliA1 THR 6 H 0.10 0.73 0.44 -0.55 8.28 9.01 2tliA1 THR 6 HA 0.07 0.14 0.67 -0.75 4.39 4.51 2tliA1 THR 6 HB 0.14 0.07 -0.23 -0.04 4.32 4.26 2tliA1 THR 6 HG23 0.30 -0.01 -0.25 -0.04 1.22 1.21 2tliA1 VAL 7 H 0.05 0.25 0.18 -0.55 8.24 8.16 2tliA1 VAL 7 HA 0.04 0.20 1.15 -0.75 4.13 4.77 2tliA1 VAL 7 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 2tliA1 VAL 7 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 2tliA1 VAL 7 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 2tliA1 GLY 8 H 0.03 0.75 0.36 -0.55 8.43 9.03 2tliA1 GLY 8 HA2 -0.01 0.23 0.92 -0.51 4.01 4.65 2tliA1 GLY 8 HA3 0.12 -0.02 0.36 -0.51 4.01 3.96 2tliA1 VAL 9 H 0.04 0.51 0.37 -0.55 8.24 8.61 2tliA1 VAL 9 HA -0.06 0.25 0.89 -0.75 4.13 4.45 2tliA1 VAL 9 HB 0.02 0.05 -0.05 -0.04 2.12 2.10 2tliA1 VAL 9 HG13 0.10 -0.01 0.04 -0.04 0.97 1.06 2tliA1 VAL 9 HG23 0.07 0.00 -0.04 -0.04 0.95 0.94 2tliA1 GLY 10 H -0.22 0.69 0.30 -0.55 8.43 8.65 2tliA1 GLY 10 HA2 -1.23 -0.06 0.24 -0.51 4.01 2.45 2tliA1 GLY 10 HA3 -0.32 0.07 0.40 -0.51 4.01 3.64 2tliA1 ARG 11 H -0.24 0.58 0.24 -0.55 8.46 8.49 2tliA1 ARG 11 HA -0.06 0.32 0.88 -0.75 4.34 4.72 2tliA1 ARG 11 HB2 0.20 -0.11 -0.04 -0.04 1.90 1.91 2tliA1 ARG 11 HB3 0.06 0.03 -0.11 -0.04 1.80 1.73 2tliA1 ARG 11 HG2 0.05 -0.06 -0.43 -0.04 1.67 1.19 2tliA1 ARG 11 HG3 0.16 -0.02 -0.31 -0.04 1.67 1.46 2tliA1 ARG 11 HD2 0.13 0.00 -0.08 -0.04 3.22 3.23 2tliA1 ARG 11 HD3 0.08 0.08 -0.05 -0.04 3.22 3.29 2tliA1 GLY 12 H -0.11 0.60 0.16 -0.55 8.43 8.54 2tliA1 GLY 12 HA2 -0.15 0.15 0.46 -0.51 4.01 3.96 2tliA1 GLY 12 HA3 -0.14 0.01 0.30 -0.51 4.01 3.67 2tliA1 VAL 13 H -0.06 0.14 0.08 -0.55 8.24 7.85 2tliA1 VAL 13 HA 0.00 0.09 0.29 -0.75 4.13 3.75 2tliA1 VAL 13 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2tliA1 VAL 13 HG13 0.04 0.06 -0.08 -0.04 0.97 0.95 2tliA1 VAL 13 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.75 2tliA1 LEU 14 H 0.01 0.01 -0.19 -0.55 8.37 7.65 2tliA1 LEU 14 HA 0.02 0.22 0.70 -0.75 4.35 4.53 2tliA1 LEU 14 HB2 0.02 -0.09 0.05 -0.04 1.64 1.58 2tliA1 LEU 14 HB3 0.02 0.06 0.15 -0.04 1.64 1.83 2tliA1 LEU 14 HG 0.04 -0.12 -0.01 -0.04 1.64 1.51 2tliA1 LEU 14 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 2tliA1 LEU 14 HD23 0.03 0.08 -0.05 -0.04 0.89 0.91 2tliA1 GLY 15 H 0.00 0.48 -0.50 -0.55 8.43 7.87 2tliA1 GLY 15 HA2 0.03 0.04 0.19 -0.51 4.01 3.76 2tliA1 GLY 15 HA3 0.02 0.15 0.47 -0.51 4.01 4.14 2tliA1 ASP 16 H -0.02 -0.06 -0.27 -0.55 8.40 7.50 2tliA1 ASP 16 HA -0.01 0.15 0.59 -0.75 4.63 4.61 2tliA1 ASP 16 HB2 -0.05 0.11 0.01 -0.04 2.71 2.74 2tliA1 ASP 16 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.68 2tliA1 GLN 17 H -0.01 0.15 0.19 -0.55 8.47 8.25 2tliA1 GLN 17 HA -0.02 0.28 0.89 -0.75 4.36 4.75 2tliA1 GLN 17 HB2 0.10 0.01 0.05 -0.04 2.15 2.27 2tliA1 GLN 17 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 2tliA1 GLN 17 HG2 0.03 -0.04 -0.18 -0.04 2.40 2.17 2tliA1 GLN 17 HG3 0.09 0.11 0.08 -0.04 2.39 2.63 2tliA1 GLN 17 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.95 2tliA1 GLN 17 HE22 0.06 -0.00 -0.07 -0.04 7.69 7.64 2tliA1 LYS 18 H -0.14 0.62 0.36 -0.55 8.42 8.71 2tliA1 LYS 18 HA -0.15 0.11 0.64 -0.75 4.32 4.17 2tliA1 LYS 18 HB2 -0.62 0.05 0.07 -0.04 1.87 1.33 2tliA1 LYS 18 HB3 -0.43 0.07 -0.26 -0.04 1.79 1.13 2tliA1 LYS 18 HG2 -0.35 -0.06 -0.22 -0.04 1.46 0.78 2tliA1 LYS 18 HG3 -0.67 0.08 -0.26 -0.04 1.46 0.56 2tliA1 LYS 18 HD2 -0.37 -0.05 -0.22 -0.04 1.69 1.01 2tliA1 LYS 18 HD3 -0.57 -0.04 -0.26 -0.04 1.68 0.77 2tliA1 LYS 18 HE2 -1.21 0.02 -0.11 -0.04 2.99 1.65 2tliA1 LYS 18 HE3 -0.54 0.09 -0.18 -0.04 2.99 2.32 2tliA1 ASN 19 H -0.05 0.14 0.16 -0.55 8.53 8.24 2tliA1 ASN 19 HA -0.03 0.24 0.84 -0.75 4.76 5.06 2tliA1 ASN 19 HB2 0.04 -0.03 0.15 -0.04 2.88 2.99 2tliA1 ASN 19 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 2tliA1 ASN 19 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 2tliA1 ASN 19 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 2tliA1 ILE 20 H -0.02 0.59 0.20 -0.55 8.25 8.46 2tliA1 ILE 20 HA 0.08 0.19 0.71 -0.75 4.18 4.41 2tliA1 ILE 20 HB 0.05 0.07 -0.15 -0.04 1.89 1.82 2tliA1 ILE 20 HG12 -0.16 0.01 -0.32 -0.04 1.49 0.98 2tliA1 ILE 20 HG13 -0.18 -0.07 -0.24 -0.04 1.21 0.68 2tliA1 ILE 20 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.64 2tliA1 ILE 20 HD13 -0.78 -0.00 -0.27 -0.04 0.88 -0.22 2tliA1 ASN 21 H 0.04 0.13 0.09 -0.55 8.53 8.24 2tliA1 ASN 21 HA 0.04 0.21 0.77 -0.75 4.76 5.02 2tliA1 ASN 21 HB2 -0.02 -0.05 0.17 -0.04 2.88 2.94 2tliA1 ASN 21 HB3 0.00 -0.00 0.11 -0.04 2.79 2.86 2tliA1 ASN 21 HD21 -0.05 0.06 -0.03 -0.04 7.03 6.97 2tliA1 ASN 21 HD22 -0.10 -0.02 0.01 -0.04 7.74 7.59 2tliA1 THR 22 H 0.08 0.64 0.42 -0.55 8.28 8.86 2tliA1 THR 22 HA 0.06 0.15 1.01 -0.75 4.39 4.87 2tliA1 THR 22 HB 0.25 0.02 0.09 -0.04 4.32 4.63 2tliA1 THR 22 HG23 0.02 -0.03 -0.38 -0.04 1.22 0.79 2tliA1 THR 23 H 0.22 0.39 0.36 -0.55 8.28 8.71 2tliA1 THR 23 HA 0.15 0.22 0.84 -0.75 4.39 4.86 2tliA1 THR 23 HB 0.15 -0.06 -0.01 -0.04 4.32 4.36 2tliA1 THR 23 HG23 0.08 0.02 -0.47 -0.04 1.22 0.81 2tliA1 TYR 24 H 0.22 0.74 0.25 -0.55 8.29 8.95 2tliA1 TYR 24 HA -0.12 0.27 0.83 -0.75 4.56 4.79 2tliA1 TYR 24 HB2 -0.06 -0.03 -0.10 -0.04 3.06 2.84 2tliA1 TYR 24 HB3 -0.01 0.02 0.14 -0.04 2.98 3.09 2tliA1 TYR 24 HD2 -0.84 -0.01 -0.23 -0.04 7.15 6.03 2tliA1 TYR 24 HE2 -0.27 0.09 -0.11 -0.04 6.85 6.52 2tliA1 SER 25 H -0.33 0.73 -0.08 -0.55 8.46 8.23 2tliA1 SER 25 HA -0.44 0.04 0.51 -0.75 4.49 3.84 2tliA1 SER 25 HB2 -0.05 0.12 0.00 -0.04 3.95 3.98 2tliA1 SER 25 HB3 0.05 -0.05 0.09 -0.04 3.93 3.98 2tliA1 THR 26 H -1.02 0.16 0.00 -0.55 8.28 6.87 2tliA1 THR 26 HA -0.29 0.01 0.38 -0.75 4.39 3.74 2tliA1 THR 26 HB -0.01 0.16 0.17 -0.04 4.32 4.60 2tliA1 THR 26 HG23 -0.21 -0.01 -0.04 -0.04 1.22 0.92 2tliA1 TYR 27 H 0.02 0.50 0.17 -0.55 8.29 8.42 2tliA1 TYR 27 HA -0.11 0.20 0.85 -0.75 4.56 4.74 2tliA1 TYR 27 HB2 -0.63 0.05 -0.03 -0.04 3.06 2.41 2tliA1 TYR 27 HB3 -0.41 -0.06 -0.03 -0.04 2.98 2.43 2tliA1 TYR 27 HD2 -0.06 -0.01 -0.25 -0.04 7.15 6.78 2tliA1 TYR 27 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.69 2tliA1 TYR 28 H 0.27 0.73 0.32 -0.55 8.29 9.06 2tliA1 TYR 28 HA 0.23 0.23 0.75 -0.75 4.56 5.03 2tliA1 TYR 28 HB2 0.12 -0.13 0.10 -0.04 3.06 3.12 2tliA1 TYR 28 HB3 0.22 0.00 -0.12 -0.04 2.98 3.05 2tliA1 TYR 28 HD2 0.14 0.01 -0.28 -0.04 7.15 6.98 2tliA1 TYR 28 HE2 -0.06 0.07 -0.12 -0.04 6.85 6.70 2tliA1 TYR 29 H 0.36 0.70 0.35 -0.55 8.29 9.14 2tliA1 TYR 29 HA 0.22 0.35 0.99 -0.75 4.56 5.37 2tliA1 TYR 29 HB2 0.08 0.02 0.03 -0.04 3.06 3.15 2tliA1 TYR 29 HB3 0.07 0.02 -0.17 -0.04 2.98 2.86 2tliA1 TYR 29 HD2 0.05 0.11 -0.28 -0.04 7.15 6.98 2tliA1 TYR 29 HE2 -0.01 0.10 -0.06 -0.04 6.85 6.84 2tliA1 LEU 30 H 0.23 0.51 0.24 -0.55 8.37 8.80 2tliA1 LEU 30 HA -0.37 0.12 0.61 -0.75 4.35 3.96 2tliA1 LEU 30 HB2 -0.14 0.04 0.33 -0.04 1.64 1.83 2tliA1 LEU 30 HB3 -0.94 -0.02 0.11 -0.04 1.64 0.75 2tliA1 LEU 30 HG -0.17 0.02 -0.09 -0.04 1.64 1.36 2tliA1 LEU 30 HD13 -0.87 -0.00 -0.13 -0.04 0.93 -0.11 2tliA1 LEU 30 HD23 -1.02 0.01 -0.20 -0.04 0.89 -0.37 2tliA1 GLN 31 H -0.01 0.45 0.20 -0.55 8.47 8.57 2tliA1 GLN 31 HA -0.21 0.29 1.00 -0.75 4.36 4.68 2tliA1 GLN 31 HB2 -0.05 0.00 -0.16 -0.04 2.15 1.91 2tliA1 GLN 31 HB3 0.01 -0.07 -0.06 -0.04 2.02 1.86 2tliA1 GLN 31 HG2 -0.22 -0.10 -0.44 -0.04 2.40 1.61 2tliA1 GLN 31 HG3 -0.89 0.02 -0.13 -0.04 2.39 1.36 2tliA1 GLN 31 HE21 0.07 0.58 0.04 -0.04 6.97 7.62 2tliA1 GLN 31 HE22 -0.02 -0.15 -0.13 -0.04 7.69 7.36 2tliA1 ASP 32 H -0.18 0.74 0.31 -0.55 8.40 8.73 2tliA1 ASP 32 HA -0.03 0.14 0.68 -0.75 4.63 4.66 2tliA1 ASP 32 HB2 -0.17 0.09 0.09 -0.04 2.71 2.69 2tliA1 ASP 32 HB3 -0.24 -0.04 0.31 -0.04 2.70 2.68 2tliA1 ASN 33 H -0.06 0.24 0.03 -0.55 8.53 8.20 2tliA1 ASN 33 HA -0.12 0.22 0.55 -0.75 4.76 4.66 2tliA1 ASN 33 HB2 -0.02 -0.03 -0.02 -0.04 2.88 2.76 2tliA1 ASN 33 HB3 -0.03 0.06 0.09 -0.04 2.79 2.87 2tliA1 ASN 33 HD21 0.01 0.04 -0.16 -0.04 7.03 6.88 2tliA1 ASN 33 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.60 2tliA1 THR 34 H -0.10 0.01 -0.33 -0.55 8.28 7.31 2tliA1 THR 34 HA -0.05 0.20 0.61 -0.75 4.39 4.40 2tliA1 THR 34 HB -0.04 0.04 0.08 -0.04 4.32 4.35 2tliA1 THR 34 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2tliA1 ARG 35 H -0.21 0.14 -0.34 -0.55 8.46 7.51 2tliA1 ARG 35 HA -0.30 0.18 0.88 -0.75 4.34 4.35 2tliA1 ARG 35 HB2 -0.47 -0.04 0.03 -0.04 1.90 1.38 2tliA1 ARG 35 HB3 -1.47 -0.00 -0.12 -0.04 1.80 0.17 2tliA1 ARG 35 HG2 -0.30 0.07 -0.09 -0.04 1.67 1.32 2tliA1 ARG 35 HG3 -0.22 -0.08 -0.42 -0.04 1.67 0.91 2tliA1 ARG 35 HD2 -0.25 -0.06 -0.03 -0.04 3.22 2.84 2tliA1 ARG 35 HD3 -0.28 0.01 0.01 -0.04 3.22 2.92 2tliA1 GLY 36 H -0.07 0.15 -0.00 -0.55 8.43 7.96 2tliA1 GLY 36 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 2tliA1 GLY 36 HA3 0.00 -0.00 0.37 -0.51 4.01 3.88 2tliA1 ASP 37 H 0.01 0.40 0.15 -0.55 8.40 8.42 2tliA1 ASP 37 HA 0.04 0.06 0.46 -0.75 4.63 4.44 2tliA1 ASP 37 HB2 0.05 0.20 0.14 -0.04 2.71 3.06 2tliA1 ASP 37 HB3 0.10 -0.09 0.17 -0.04 2.70 2.84 2tliA1 GLY 38 H -0.05 0.30 -0.27 -0.55 8.43 7.85 2tliA1 GLY 38 HA2 -0.18 0.17 0.34 -0.51 4.01 3.83 2tliA1 GLY 38 HA3 -0.14 0.15 0.68 -0.51 4.01 4.19 2tliA1 ILE 39 H -0.33 0.37 0.30 -0.55 8.25 8.04 2tliA1 ILE 39 HA 0.08 0.28 0.99 -0.75 4.18 4.78 2tliA1 ILE 39 HB -0.28 -0.09 0.20 -0.04 1.89 1.68 2tliA1 ILE 39 HG12 -0.05 0.04 -0.04 -0.04 1.49 1.40 2tliA1 ILE 39 HG13 -0.23 0.02 -0.20 -0.04 1.21 0.76 2tliA1 ILE 39 HG23 -0.08 0.00 -0.05 -0.04 0.93 0.76 2tliA1 ILE 39 HD13 -0.19 -0.03 -0.15 -0.04 0.88 0.47 2tliA1 PHE 40 H 0.34 0.68 0.38 -0.55 8.34 9.18 2tliA1 PHE 40 HA 0.06 0.28 1.03 -0.75 4.62 5.24 2tliA1 PHE 40 HB2 0.24 -0.06 0.10 -0.04 3.15 3.38 2tliA1 PHE 40 HB3 -0.14 -0.01 -0.07 -0.04 3.06 2.80 2tliA1 PHE 40 HD2 0.03 0.02 -0.18 -0.04 7.28 7.11 2tliA1 PHE 40 HE2 0.02 0.16 -0.10 -0.04 7.38 7.42 2tliA1 PHE 40 HZ 0.02 0.09 -0.03 -0.04 7.32 7.35 2tliA1 THR 41 H 0.02 0.60 0.35 -0.55 8.28 8.70 2tliA1 THR 41 HA 0.24 0.27 1.10 -0.75 4.39 5.26 2tliA1 THR 41 HB -0.11 -0.04 0.17 -0.04 4.32 4.30 2tliA1 THR 41 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.14 2tliA1 TYR 42 H 0.41 0.74 0.50 -0.55 8.29 9.39 2tliA1 TYR 42 HA 0.27 0.14 0.93 -0.75 4.56 5.15 2tliA1 TYR 42 HB2 0.13 -0.01 -0.06 -0.04 3.06 3.08 2tliA1 TYR 42 HB3 0.12 0.06 -0.44 -0.04 2.98 2.67 2tliA1 TYR 42 HD2 0.11 0.05 -0.49 -0.04 7.15 6.78 2tliA1 TYR 42 HE2 0.07 0.01 -0.14 -0.04 6.85 6.75 2tliA1 ASP 43 H 0.26 0.74 0.27 -0.55 8.40 9.13 2tliA1 ASP 43 HA 0.42 0.05 0.88 -0.75 4.63 5.24 2tliA1 ASP 43 HB2 -0.40 0.00 0.12 -0.04 2.71 2.39 2tliA1 ASP 43 HB3 -0.08 0.02 0.25 -0.04 2.70 2.85 2tliA1 ALA 44 H 0.23 0.66 0.28 -0.55 8.40 9.02 2tliA1 ALA 44 HA 0.11 0.15 0.77 -0.75 4.34 4.61 2tliA1 ALA 44 HB3 0.18 0.04 -0.10 -0.04 1.41 1.49 2tliA1 LYS 45 H 0.09 0.02 -0.03 -0.55 8.42 7.94 2tliA1 LYS 45 HA -0.17 -0.03 0.32 -0.75 4.32 3.69 2tliA1 LYS 45 HB2 -0.01 0.13 -0.05 -0.04 1.87 1.89 2tliA1 LYS 45 HB3 -0.07 -0.01 0.16 -0.04 1.79 1.83 2tliA1 LYS 45 HG2 -0.07 -0.03 -0.04 -0.04 1.46 1.27 2tliA1 LYS 45 HG3 -0.00 0.06 -0.41 -0.04 1.46 1.07 2tliA1 LYS 45 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.58 2tliA1 LYS 45 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 2tliA1 LYS 45 HE2 -0.11 -0.03 0.00 -0.04 2.99 2.81 2tliA1 LYS 45 HE3 -0.03 0.03 0.03 -0.04 2.99 2.97 2tliA1 TYR 46 H 0.02 0.48 0.04 -0.55 8.29 8.27 2tliA1 TYR 46 HA 0.06 0.29 0.27 -0.75 4.56 4.43 2tliA1 TYR 46 HB2 0.03 0.13 0.20 -0.04 3.06 3.37 2tliA1 TYR 46 HB3 0.03 -0.08 0.09 -0.04 2.98 2.98 2tliA1 TYR 46 HD2 0.08 0.12 -0.00 -0.04 7.15 7.30 2tliA1 TYR 46 HE2 0.06 -0.03 0.01 -0.04 6.85 6.85 2tliA1 ARG 47 H 0.05 0.58 -0.24 -0.55 8.46 8.30 2tliA1 ARG 47 HA -0.02 0.11 0.76 -0.75 4.34 4.43 2tliA1 ARG 47 HB2 0.02 0.19 0.13 -0.04 1.90 2.19 2tliA1 ARG 47 HB3 -0.00 -0.20 0.19 -0.04 1.80 1.75 2tliA1 ARG 47 HG2 0.03 0.02 -0.13 -0.04 1.67 1.55 2tliA1 ARG 47 HG3 0.04 0.21 -0.06 -0.04 1.67 1.82 2tliA1 ARG 47 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 2tliA1 ARG 47 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2tliA1 THR 48 H -0.07 0.14 0.15 -0.55 8.28 7.97 2tliA1 THR 48 HA -0.28 0.16 0.75 -0.75 4.39 4.27 2tliA1 THR 48 HB -0.00 0.02 0.10 -0.04 4.32 4.40 2tliA1 THR 48 HG23 -0.42 -0.00 -0.09 -0.04 1.22 0.67 2tliA1 THR 49 H 0.01 0.00 -0.05 -0.55 8.28 7.69 2tliA1 THR 49 HA 0.03 0.13 0.60 -0.75 4.39 4.39 2tliA1 THR 49 HB 0.00 0.07 -0.00 -0.04 4.32 4.36 2tliA1 THR 49 HG23 0.00 -0.01 0.01 -0.04 1.22 1.17 2tliA1 LEU 50 H -0.00 0.22 0.15 -0.55 8.37 8.19 2tliA1 LEU 50 HA -0.02 0.19 0.60 -0.75 4.35 4.37 2tliA1 LEU 50 HB2 -0.05 -0.00 -0.02 -0.04 1.64 1.53 2tliA1 LEU 50 HB3 -0.11 0.01 -0.11 -0.04 1.64 1.38 2tliA1 LEU 50 HG 0.10 0.13 -0.40 -0.04 1.64 1.43 2tliA1 LEU 50 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.63 2tliA1 LEU 50 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 2tliA1 PRO 51 HA -0.14 0.02 0.19 -0.51 4.44 4.00 2tliA1 PRO 51 HB2 -1.07 -0.01 -0.15 -0.04 2.28 1.01 2tliA1 PRO 51 HB3 -0.48 0.01 -0.07 -0.04 2.02 1.44 2tliA1 PRO 51 HG2 -0.45 0.17 -0.05 -0.04 2.03 1.66 2tliA1 PRO 51 HG3 -0.51 0.04 -0.02 -0.04 2.03 1.50 2tliA1 PRO 51 HD2 -0.13 0.11 0.25 -0.04 3.68 3.87 2tliA1 PRO 51 HD3 -0.17 0.11 0.16 -0.04 3.65 3.71 2tliA1 GLY 52 H -0.04 0.12 -0.21 -0.55 8.43 7.76 2tliA1 GLY 52 HA2 0.04 0.01 0.24 -0.51 4.01 3.80 2tliA1 GLY 52 HA3 0.10 0.25 0.74 -0.51 4.01 4.59 2tliA1 SER 53 H 0.13 0.48 0.21 -0.55 8.46 8.74 2tliA1 SER 53 HA 0.16 0.17 0.80 -0.75 4.49 4.86 2tliA1 SER 53 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 2tliA1 SER 53 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 2tliA1 LEU 54 H 0.15 0.14 0.10 -0.55 8.37 8.21 2tliA1 LEU 54 HA -0.39 0.08 0.32 -0.75 4.35 3.61 2tliA1 LEU 54 HB2 -0.06 0.03 0.06 -0.04 1.64 1.62 2tliA1 LEU 54 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 2tliA1 LEU 54 HG 0.15 0.02 -0.17 -0.04 1.64 1.59 2tliA1 LEU 54 HD13 -0.24 0.05 -0.03 -0.04 0.93 0.66 2tliA1 LEU 54 HD23 -0.16 0.01 -0.10 -0.04 0.89 0.59 2tliA1 TRP 55 H 0.20 0.63 0.47 -0.55 7.97 8.72 2tliA1 TRP 55 HA 0.06 -0.00 0.34 -0.75 4.62 4.26 2tliA1 TRP 55 HB2 -0.00 0.06 0.02 -0.04 3.23 3.27 2tliA1 TRP 55 HB3 -0.03 -0.13 0.24 -0.04 3.23 3.27 2tliA1 TRP 55 HD1 0.23 -0.03 -0.47 -0.04 7.22 6.91 2tliA1 TRP 55 HE1 0.26 -0.05 -0.11 -0.04 10.20 10.26 2tliA1 TRP 55 HE3 0.06 0.03 -0.33 -0.04 7.59 7.32 2tliA1 TRP 55 HZ2 0.28 -0.08 -0.11 -0.04 7.44 7.48 2tliA1 TRP 55 HZ3 0.08 -0.06 -0.01 -0.04 7.13 7.10 2tliA1 TRP 55 HH2 -0.10 0.15 -0.00 -0.04 7.19 7.20 2tliA1 ALA 56 H -0.34 0.15 0.27 -0.55 8.40 7.93 2tliA1 ALA 56 HA -0.25 0.26 0.90 -0.75 4.34 4.49 2tliA1 ALA 56 HB3 -0.56 0.00 -0.03 -0.04 1.41 0.78 2tliA1 ASP 57 H 0.05 0.59 0.32 -0.55 8.40 8.82 2tliA1 ASP 57 HA 0.07 0.12 0.94 -0.75 4.63 5.00 2tliA1 ASP 57 HB2 0.39 0.06 -0.28 -0.04 2.71 2.83 2tliA1 ASP 57 HB3 0.12 0.07 0.05 -0.04 2.70 2.90 2tliA1 ALA 58 H 0.10 0.16 0.21 -0.55 8.40 8.33 2tliA1 ALA 58 HA 0.19 0.16 0.59 -0.75 4.34 4.53 2tliA1 ALA 58 HB3 0.08 0.02 0.12 -0.04 1.41 1.60 2tliA1 ASP 59 H -0.04 -0.02 -0.01 -0.55 8.40 7.78 2tliA1 ASP 59 HA 0.05 0.34 0.91 -0.75 4.63 5.17 2tliA1 ASP 59 HB2 -0.05 0.07 0.15 -0.04 2.71 2.84 2tliA1 ASP 59 HB3 -0.00 0.04 -0.13 -0.04 2.70 2.57 2tliA1 ASN 60 H -0.24 0.08 -0.14 -0.55 8.53 7.69 2tliA1 ASN 60 HA -0.24 0.01 0.16 -0.75 4.76 3.93 2tliA1 ASN 60 HB2 -2.01 -0.01 -0.39 -0.04 2.88 0.43 2tliA1 ASN 60 HB3 -0.53 0.18 0.22 -0.04 2.79 2.61 2tliA1 ASN 60 HD21 -0.04 -0.03 -0.44 -0.04 7.03 6.48 2tliA1 ASN 60 HD22 -0.30 0.05 -0.03 -0.04 7.74 7.42 2tliA1 GLN 61 H -0.42 -0.00 -0.29 -0.55 8.47 7.21 2tliA1 GLN 61 HA -0.09 0.31 1.03 -0.75 4.36 4.85 2tliA1 GLN 61 HB2 -0.03 -0.11 0.07 -0.04 2.15 2.04 2tliA1 GLN 61 HB3 0.26 -0.01 0.03 -0.04 2.02 2.26 2tliA1 GLN 61 HG2 0.01 0.11 -0.21 -0.04 2.40 2.26 2tliA1 GLN 61 HG3 -0.06 0.15 -0.19 -0.04 2.39 2.24 2tliA1 GLN 61 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 2tliA1 GLN 61 HE22 -0.01 0.05 -0.01 -0.04 7.69 7.67 2tliA1 PHE 62 H -0.28 0.86 0.40 -0.55 8.34 8.77 2tliA1 PHE 62 HA -0.05 0.09 1.05 -0.75 4.62 4.96 2tliA1 PHE 62 HB2 -0.31 -0.00 0.11 -0.04 3.15 2.91 2tliA1 PHE 62 HB3 -0.20 -0.03 0.07 -0.04 3.06 2.86 2tliA1 PHE 62 HD2 -0.13 0.09 -0.24 -0.04 7.28 6.96 2tliA1 PHE 62 HE2 0.04 0.04 -0.26 -0.04 7.38 7.16 2tliA1 PHE 62 HZ 0.06 0.07 -0.29 -0.04 7.32 7.12 2tliA1 PHE 63 H 0.12 0.21 -0.14 -0.55 8.34 7.97 2tliA1 PHE 63 HA 0.05 0.20 0.76 -0.75 4.62 4.87 2tliA1 PHE 63 HB2 0.01 0.00 -0.01 -0.04 3.15 3.12 2tliA1 PHE 63 HB3 0.02 0.05 0.09 -0.04 3.06 3.18 2tliA1 PHE 63 HD2 -0.00 0.02 -0.12 -0.04 7.28 7.14 2tliA1 PHE 63 HE2 -0.01 0.05 -0.16 -0.04 7.38 7.22 2tliA1 PHE 63 HZ -0.01 0.03 -0.15 -0.04 7.32 7.16 2tliA1 ALA 64 H 0.16 0.03 -0.07 -0.55 8.40 7.97 2tliA1 ALA 64 HA 0.15 0.18 0.42 -0.75 4.34 4.34 2tliA1 ALA 64 HB3 0.19 -0.01 0.08 -0.04 1.41 1.63 2tliA1 SER 65 H 0.14 0.18 0.19 -0.55 8.46 8.43 2tliA1 SER 65 HA 0.12 0.17 0.30 -0.75 4.49 4.33 2tliA1 SER 65 HB2 0.12 0.06 0.15 -0.04 3.95 4.24 2tliA1 SER 65 HB3 0.11 0.07 0.16 -0.04 3.93 4.22 2tliA1 TYR 66 H 0.31 0.05 -0.19 -0.55 8.29 7.92 2tliA1 TYR 66 HA 0.27 0.10 0.22 -0.75 4.56 4.39 2tliA1 TYR 66 HB2 0.12 0.01 0.08 -0.04 3.06 3.23 2tliA1 TYR 66 HB3 0.22 -0.02 -0.03 -0.04 2.98 3.11 2tliA1 TYR 66 HD2 0.15 0.01 -0.06 -0.04 7.15 7.21 2tliA1 TYR 66 HE2 -0.62 0.02 0.01 -0.04 6.85 6.22 2tliA1 ASP 67 H 0.29 0.28 -0.48 -0.55 8.40 7.94 2tliA1 ASP 67 HA 0.24 0.05 0.47 -0.75 4.63 4.64 2tliA1 ASP 67 HB2 0.13 0.29 -0.14 -0.04 2.71 2.95 2tliA1 ASP 67 HB3 0.12 -0.03 -0.03 -0.04 2.70 2.72 2tliA1 ALA 68 H 0.06 0.42 -0.25 -0.55 8.40 8.08 2tliA1 ALA 68 HA -0.10 0.21 0.28 -0.75 4.34 3.96 2tliA1 ALA 68 HB3 0.00 0.00 -0.10 -0.04 1.41 1.28 2tliA1 PRO 69 HA -0.18 -0.01 0.36 -0.51 4.44 4.09 2tliA1 PRO 69 HB2 -0.41 0.01 -0.08 -0.04 2.28 1.76 2tliA1 PRO 69 HB3 -0.18 -0.06 0.06 -0.04 2.02 1.79 2tliA1 PRO 69 HG2 -0.27 0.06 0.06 -0.04 2.03 1.84 2tliA1 PRO 69 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 2tliA1 PRO 69 HD2 -0.11 0.26 -0.31 -0.04 3.68 3.48 2tliA1 PRO 69 HD3 -0.01 0.24 0.10 -0.04 3.65 3.94 2tliA1 ALA 70 H -0.49 0.33 -0.36 -0.55 8.40 7.34 2tliA1 ALA 70 HA -0.42 0.02 0.49 -0.75 4.34 3.67 2tliA1 ALA 70 HB3 -1.39 0.05 0.04 -0.04 1.41 0.06 2tliA1 VAL 71 H -0.43 0.60 -0.08 -0.55 8.24 7.78 2tliA1 VAL 71 HA -0.42 0.02 0.28 -0.75 4.13 3.25 2tliA1 VAL 71 HB -0.26 0.13 -0.01 -0.04 2.12 1.94 2tliA1 VAL 71 HG13 -0.29 -0.02 -0.45 -0.04 0.97 0.16 2tliA1 VAL 71 HG23 -0.33 0.04 -0.10 -0.04 0.95 0.52 2tliA1 ASP 72 H -0.26 0.45 -0.18 -0.55 8.40 7.86 2tliA1 ASP 72 HA -0.43 0.04 0.48 -0.75 4.63 3.97 2tliA1 ASP 72 HB2 -0.16 0.00 -0.05 -0.04 2.71 2.46 2tliA1 ASP 72 HB3 -0.05 0.32 -0.12 -0.04 2.70 2.81 2tliA1 ALA 73 H -0.25 0.55 -0.17 -0.55 8.40 7.98 2tliA1 ALA 73 HA -0.19 0.00 0.37 -0.75 4.34 3.77 2tliA1 ALA 73 HB3 -0.21 -0.00 -0.00 -0.04 1.41 1.15 2tliA1 HIS 74 H -0.07 0.61 -0.28 -0.55 8.41 8.13 2tliA1 HIS 74 HA -0.06 0.02 0.36 -0.75 4.63 4.20 2tliA1 HIS 74 HB2 -0.23 0.04 0.06 -0.04 3.26 3.10 2tliA1 HIS 74 HB3 -0.24 0.10 0.11 -0.04 3.20 3.14 2tliA1 HIS 74 HD2 -0.18 -0.08 -0.12 -0.04 6.97 6.54 2tliA1 HIS 74 HE1 -0.15 0.18 -0.36 -0.04 7.75 7.38 2tliA1 TYR 75 H -0.04 0.56 -0.13 -0.55 8.29 8.12 2tliA1 TYR 75 HA -0.19 0.00 0.22 -0.75 4.56 3.84 2tliA1 TYR 75 HB2 -0.25 0.05 0.04 -0.04 3.06 2.86 2tliA1 TYR 75 HB3 -0.50 -0.01 0.12 -0.04 2.98 2.55 2tliA1 TYR 75 HD2 -0.40 0.04 -0.09 -0.04 7.15 6.65 2tliA1 TYR 75 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 2tliA1 TYR 76 H -0.07 0.79 -0.04 -0.55 8.29 8.41 2tliA1 TYR 76 HA -0.02 0.01 0.45 -0.75 4.56 4.24 2tliA1 TYR 76 HB2 0.01 0.18 0.09 -0.04 3.06 3.30 2tliA1 TYR 76 HB3 0.04 -0.10 0.04 -0.04 2.98 2.92 2tliA1 TYR 76 HD2 0.06 0.11 -0.08 -0.04 7.15 7.19 2tliA1 TYR 76 HE2 0.08 0.03 -0.08 -0.04 6.85 6.84 2tliA1 ALA 77 H 0.05 0.52 -0.31 -0.55 8.40 8.11 2tliA1 ALA 77 HA 0.12 -0.02 0.47 -0.75 4.34 4.16 2tliA1 ALA 77 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 2tliA1 GLY 78 H -0.15 0.45 -0.23 -0.55 8.43 7.96 2tliA1 GLY 78 HA2 -0.09 -0.00 0.42 -0.51 4.01 3.83 2tliA1 GLY 78 HA3 -0.21 0.09 0.29 -0.51 4.01 3.67 2tliA1 VAL 79 H -0.12 0.45 -0.05 -0.55 8.24 7.97 2tliA1 VAL 79 HA 0.06 0.04 0.42 -0.75 4.13 3.90 2tliA1 VAL 79 HB 0.13 0.03 0.12 -0.04 2.12 2.37 2tliA1 VAL 79 HG13 0.20 -0.00 -0.11 -0.04 0.97 1.01 2tliA1 VAL 79 HG23 -0.14 0.05 0.01 -0.04 0.95 0.83 2tliA1 THR 80 H 0.10 0.56 -0.23 -0.55 8.28 8.17 2tliA1 THR 80 HA 0.09 0.00 0.40 -0.75 4.39 4.12 2tliA1 THR 80 HB 0.15 0.11 0.09 -0.04 4.32 4.63 2tliA1 THR 80 HG23 0.22 -0.02 -0.07 -0.04 1.22 1.31 2tliA1 TYR 81 H 0.21 0.57 -0.16 -0.55 8.29 8.36 2tliA1 TYR 81 HA 0.09 -0.04 0.38 -0.75 4.56 4.24 2tliA1 TYR 81 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 2tliA1 TYR 81 HB3 -0.01 0.16 0.17 -0.04 2.98 3.26 2tliA1 TYR 81 HD2 -0.01 0.04 -0.19 -0.04 7.15 6.95 2tliA1 TYR 81 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.69 2tliA1 ASP 82 H 0.19 0.61 -0.17 -0.55 8.40 8.48 2tliA1 ASP 82 HA 0.09 -0.00 0.41 -0.75 4.63 4.38 2tliA1 ASP 82 HB2 0.18 0.12 0.14 -0.04 2.71 3.10 2tliA1 ASP 82 HB3 0.17 -0.04 -0.03 -0.04 2.70 2.75 2tliA1 TYR 83 H -0.00 0.61 -0.11 -0.55 8.29 8.24 2tliA1 TYR 83 HA -0.97 0.02 0.49 -0.75 4.56 3.34 2tliA1 TYR 83 HB2 -0.67 0.01 0.09 -0.04 3.06 2.45 2tliA1 TYR 83 HB3 -0.33 0.12 0.18 -0.04 2.98 2.91 2tliA1 TYR 83 HD2 -0.96 0.03 -0.07 -0.04 7.15 6.11 2tliA1 TYR 83 HE2 -0.29 0.01 -0.10 -0.04 6.85 6.43 2tliA1 TYR 84 H 0.02 0.52 -0.08 -0.55 8.29 8.20 2tliA1 TYR 84 HA -0.34 -0.01 0.33 -0.75 4.56 3.79 2tliA1 TYR 84 HB2 -0.17 0.06 0.09 -0.04 3.06 3.00 2tliA1 TYR 84 HB3 -0.20 0.04 -0.06 -0.04 2.98 2.72 2tliA1 TYR 84 HD2 -0.10 0.08 -0.04 -0.04 7.15 7.05 2tliA1 TYR 84 HE2 -0.22 -0.01 -0.08 -0.04 6.85 6.50 2tliA1 LYS 85 H -0.24 0.49 -0.22 -0.55 8.42 7.90 2tliA1 LYS 85 HA -0.20 0.05 0.56 -0.75 4.32 3.98 2tliA1 LYS 85 HB2 -0.50 -0.02 0.12 -0.04 1.87 1.43 2tliA1 LYS 85 HB3 -0.19 0.05 0.18 -0.04 1.79 1.79 2tliA1 LYS 85 HG2 -0.08 0.02 -0.26 -0.04 1.46 1.10 2tliA1 LYS 85 HG3 -0.12 -0.03 -0.07 -0.04 1.46 1.21 2tliA1 LYS 85 HD2 0.07 -0.07 -0.03 -0.04 1.69 1.62 2tliA1 LYS 85 HD3 0.10 -0.00 -0.03 -0.04 1.68 1.71 2tliA1 LYS 85 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 2tliA1 LYS 85 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2tliA1 ASN 86 H -0.22 0.71 0.03 -0.55 8.53 8.50 2tliA1 ASN 86 HA -0.11 0.04 0.37 -0.75 4.76 4.31 2tliA1 ASN 86 HB2 -0.16 0.10 0.14 -0.04 2.88 2.92 2tliA1 ASN 86 HB3 -0.04 -0.05 -0.05 -0.04 2.79 2.60 2tliA1 ASN 86 HD21 0.09 -0.08 0.00 -0.04 7.03 7.00 2tliA1 ASN 86 HD22 0.18 -0.01 -0.05 -0.04 7.74 7.82 2tliA1 VAL 87 H -0.53 0.62 0.01 -0.55 8.24 7.79 2tliA1 VAL 87 HA -0.37 0.11 0.84 -0.75 4.13 3.96 2tliA1 VAL 87 HB -1.40 0.08 0.01 -0.04 2.12 0.76 2tliA1 VAL 87 HG13 -0.81 -0.03 -0.11 -0.04 0.97 -0.01 2tliA1 VAL 87 HG23 -0.43 -0.02 0.01 -0.04 0.95 0.47 2tliA1 HIS 88 H -0.44 0.26 -0.12 -0.55 8.41 7.56 2tliA1 HIS 88 HA -0.37 0.16 0.78 -0.75 4.63 4.46 2tliA1 HIS 88 HB2 -0.50 0.08 0.10 -0.04 3.26 2.89 2tliA1 HIS 88 HB3 -1.25 -0.01 0.07 -0.04 3.20 1.97 2tliA1 HIS 88 HD2 -0.93 -0.03 -0.13 -0.04 6.97 5.83 2tliA1 HIS 88 HE1 0.11 -0.06 -0.36 -0.04 7.75 7.39 2tliA1 ASN 89 H -0.21 0.15 -0.27 -0.55 8.53 7.65 2tliA1 ASN 89 HA -0.11 0.16 0.40 -0.75 4.76 4.45 2tliA1 ASN 89 HB2 -0.09 0.00 -0.27 -0.04 2.88 2.48 2tliA1 ASN 89 HB3 -0.05 0.09 0.04 -0.04 2.79 2.83 2tliA1 ASN 89 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.92 2tliA1 ASN 89 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73 2tliA1 ARG 90 H -0.12 0.60 -0.16 -0.55 8.46 8.22 2tliA1 ARG 90 HA -0.06 0.20 0.90 -0.75 4.34 4.63 2tliA1 ARG 90 HB2 0.02 0.11 -0.11 -0.04 1.90 1.87 2tliA1 ARG 90 HB3 -0.04 -0.12 -0.05 -0.04 1.80 1.55 2tliA1 ARG 90 HG2 -0.13 0.03 -0.23 -0.04 1.67 1.30 2tliA1 ARG 90 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 2tliA1 ARG 90 HD2 0.08 -0.01 -0.08 -0.04 3.22 3.17 2tliA1 ARG 90 HD3 -0.29 -0.12 -0.14 -0.04 3.22 2.62 2tliA1 LEU 91 H -0.10 0.28 0.01 -0.55 8.37 8.01 2tliA1 LEU 91 HA -0.26 0.09 0.74 -0.75 4.35 4.16 2tliA1 LEU 91 HB2 -0.07 0.10 -0.08 -0.04 1.64 1.55 2tliA1 LEU 91 HB3 -0.02 -0.08 -0.06 -0.04 1.64 1.44 2tliA1 LEU 91 HG -0.07 0.09 -0.14 -0.04 1.64 1.47 2tliA1 LEU 91 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 2tliA1 LEU 91 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 2tliA1 SER 92 H -0.45 0.25 0.03 -0.55 8.46 7.74 2tliA1 SER 92 HA -0.05 0.10 0.26 -0.75 4.49 4.04 2tliA1 SER 92 HB2 0.12 0.01 -0.15 -0.04 3.95 3.89 2tliA1 SER 92 HB3 -0.24 -0.19 0.14 -0.04 3.93 3.59 2tliA1 TYR 93 H -0.46 0.18 0.06 -0.55 8.29 7.52 2tliA1 TYR 93 HA -0.34 0.15 0.07 -0.75 4.56 3.69 2tliA1 TYR 93 HB2 -0.34 0.07 -0.31 -0.04 3.06 2.44 2tliA1 TYR 93 HB3 -0.35 -0.00 -0.04 -0.04 2.98 2.55 2tliA1 TYR 93 HD2 -0.40 0.03 -0.16 -0.04 7.15 6.59 2tliA1 TYR 93 HE2 0.11 0.08 -0.08 -0.04 6.85 6.91 2tliA1 ASP 94 H -0.76 -0.06 -0.14 -0.55 8.40 6.89 2tliA1 ASP 94 HA -0.51 0.30 0.65 -0.75 4.63 4.31 2tliA1 ASP 94 HB2 -0.40 0.11 0.12 -0.04 2.71 2.49 2tliA1 ASP 94 HB3 -1.13 0.02 0.02 -0.04 2.70 1.57 2tliA1 GLY 95 H -0.25 0.25 -0.53 -0.55 8.43 7.36 2tliA1 GLY 95 HA2 -0.11 -0.07 0.25 -0.51 4.01 3.56 2tliA1 GLY 95 HA3 -0.09 0.18 0.47 -0.51 4.01 4.07 2tliA1 ASN 96 H -0.18 -0.11 -0.28 -0.55 8.53 7.41 2tliA1 ASN 96 HA -0.06 0.20 0.75 -0.75 4.76 4.89 2tliA1 ASN 96 HB2 -0.07 0.13 -0.23 -0.04 2.88 2.67 2tliA1 ASN 96 HB3 -0.09 -0.07 -0.01 -0.04 2.79 2.58 2tliA1 ASN 96 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 2tliA1 ASN 96 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2tliA1 ASN 97 H -0.10 0.61 -0.10 -0.55 8.53 8.39 2tliA1 ASN 97 HA 0.04 -0.03 0.04 -0.75 4.76 4.05 2tliA1 ASN 97 HB2 -0.01 0.23 -0.47 -0.04 2.88 2.60 2tliA1 ASN 97 HB3 0.02 -0.16 0.20 -0.04 2.79 2.80 2tliA1 ASN 97 HD21 0.06 0.02 -0.05 -0.04 7.03 7.03 2tliA1 ASN 97 HD22 0.02 0.08 -0.11 -0.04 7.74 7.69 2tliA1 ALA 98 H -0.29 -0.11 -0.25 -0.55 8.40 7.19 2tliA1 ALA 98 HA -0.09 0.08 0.36 -0.75 4.34 3.94 2tliA1 ALA 98 HB3 -0.56 -0.01 0.00 -0.04 1.41 0.80 2tliA1 ALA 99 H 0.07 0.08 0.16 -0.55 8.40 8.15 2tliA1 ALA 99 HA 0.17 0.19 0.29 -0.75 4.34 4.23 2tliA1 ALA 99 HB3 0.26 0.01 -0.02 -0.04 1.41 1.62 2tliA1 ILE 100 H 0.24 0.61 0.38 -0.55 8.25 8.93 2tliA1 ILE 100 HA 0.44 0.13 0.90 -0.75 4.18 4.89 2tliA1 ILE 100 HB 0.17 -0.02 0.23 -0.04 1.89 2.24 2tliA1 ILE 100 HG12 0.40 -0.04 -0.02 -0.04 1.49 1.79 2tliA1 ILE 100 HG13 0.24 0.16 -0.15 -0.04 1.21 1.43 2tliA1 ILE 100 HG23 0.23 -0.02 -0.10 -0.04 0.93 1.00 2tliA1 ILE 100 HD13 0.22 -0.02 -0.03 -0.04 0.88 1.01 2tliA1 ARG 101 H 0.31 0.23 0.23 -0.55 8.46 8.67 2tliA1 ARG 101 HA 0.41 0.38 1.14 -0.75 4.34 5.51 2tliA1 ARG 101 HB2 0.12 -0.01 0.10 -0.04 1.90 2.06 2tliA1 ARG 101 HB3 0.24 -0.00 -0.04 -0.04 1.80 1.96 2tliA1 ARG 101 HG2 0.33 0.05 -0.18 -0.04 1.67 1.83 2tliA1 ARG 101 HG3 0.21 0.01 -0.33 -0.04 1.67 1.52 2tliA1 ARG 101 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.06 2tliA1 ARG 101 HD3 0.05 -0.02 -0.10 -0.04 3.22 3.11 2tliA1 SER 102 H 0.38 0.64 0.42 -0.55 8.46 9.36 2tliA1 SER 102 HA 0.15 0.21 1.11 -0.75 4.49 5.20 2tliA1 SER 102 HB2 0.25 -0.05 -0.06 -0.04 3.95 4.05 2tliA1 SER 102 HB3 0.40 -0.03 -0.13 -0.04 3.93 4.13 2tliA1 SER 103 H 0.06 0.52 0.30 -0.55 8.46 8.79 2tliA1 SER 103 HA 0.28 0.20 1.02 -0.75 4.49 5.24 2tliA1 SER 103 HB2 -0.01 -0.10 0.11 -0.04 3.95 3.91 2tliA1 SER 103 HB3 0.13 0.07 -0.03 -0.04 3.93 4.06 2tliA1 VAL 104 H 0.23 0.59 0.40 -0.55 8.24 8.92 2tliA1 VAL 104 HA 0.16 0.21 0.98 -0.75 4.13 4.73 2tliA1 VAL 104 HB -0.23 -0.09 0.09 -0.04 2.12 1.85 2tliA1 VAL 104 HG13 -0.04 0.03 -0.26 -0.04 0.97 0.66 2tliA1 VAL 104 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.86 2tliA1 HIS 105 H -0.02 0.19 0.16 -0.55 8.41 8.20 2tliA1 HIS 105 HA 0.17 0.04 0.36 -0.75 4.63 4.45 2tliA1 HIS 105 HB2 0.04 0.10 -0.09 -0.04 3.26 3.28 2tliA1 HIS 105 HB3 -0.15 -0.10 0.28 -0.04 3.20 3.19 2tliA1 HIS 105 HD2 -0.06 -0.03 -0.01 -0.04 6.97 6.83 2tliA1 HIS 105 HE1 -0.12 0.03 0.07 -0.04 7.75 7.69 2tliA1 TYR 106 H 0.30 0.30 -0.03 -0.55 8.29 8.31 2tliA1 TYR 106 HA 0.07 0.23 0.52 -0.75 4.56 4.63 2tliA1 TYR 106 HB2 -0.01 -0.00 -0.14 -0.04 3.06 2.87 2tliA1 TYR 106 HB3 0.04 -0.09 -0.22 -0.04 2.98 2.68 2tliA1 TYR 106 HD2 -0.21 -0.02 -0.21 -0.04 7.15 6.67 2tliA1 TYR 106 HE2 -0.45 0.06 -0.12 -0.04 6.85 6.30 2tliA1 SER 107 H -0.28 0.61 -0.16 -0.55 8.46 8.09 2tliA1 SER 107 HA -0.17 0.20 -0.02 -0.75 4.49 3.75 2tliA1 SER 107 HB2 -0.90 -0.02 -0.25 -0.04 3.95 2.74 2tliA1 SER 107 HB3 -0.22 0.01 -0.10 -0.04 3.93 3.58 2tliA1 GLN 108 H 0.02 0.20 0.10 -0.55 8.47 8.25 2tliA1 GLN 108 HA 0.06 0.18 0.98 -0.75 4.36 4.82 2tliA1 GLN 108 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 2tliA1 GLN 108 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 2tliA1 GLN 108 HG2 -0.13 0.05 -0.04 -0.04 2.40 2.25 2tliA1 GLN 108 HG3 -0.00 0.05 -0.12 -0.04 2.39 2.27 2tliA1 GLN 108 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 2tliA1 GLN 108 HE22 0.00 0.08 -0.00 -0.04 7.69 7.73 2tliA1 GLY 109 H 0.10 0.19 0.10 -0.55 8.43 8.26 2tliA1 GLY 109 HA2 0.11 0.33 0.12 -0.51 4.01 4.06 2tliA1 GLY 109 HA3 0.08 0.06 0.27 -0.51 4.01 3.91 2tliA1 TYR 110 H 0.28 0.05 -0.24 -0.55 8.29 7.82 2tliA1 TYR 110 HA 0.10 0.15 0.46 -0.75 4.56 4.52 2tliA1 TYR 110 HB2 0.11 0.07 -0.13 -0.04 3.06 3.07 2tliA1 TYR 110 HB3 0.19 -0.08 0.14 -0.04 2.98 3.19 2tliA1 TYR 110 HD2 0.20 -0.01 -0.08 -0.04 7.15 7.21 2tliA1 TYR 110 HE2 0.25 0.02 -0.23 -0.04 6.85 6.84 2tliA1 ASN 111 H -0.23 0.27 0.12 -0.55 8.53 8.15 2tliA1 ASN 111 HA -0.07 0.03 0.51 -0.75 4.76 4.48 2tliA1 ASN 111 HB2 -0.02 0.06 0.18 -0.04 2.88 3.06 2tliA1 ASN 111 HB3 0.24 0.05 0.19 -0.04 2.79 3.23 2tliA1 ASN 111 HD21 0.09 -0.05 0.07 -0.04 7.03 7.10 2tliA1 ASN 111 HD22 0.08 0.08 0.08 -0.04 7.74 7.93 2tliA1 ASN 112 H -0.27 0.36 -0.14 -0.55 8.53 7.94 2tliA1 ASN 112 HA -0.31 0.13 0.58 -0.75 4.76 4.40 2tliA1 ASN 112 HB2 -0.52 -0.04 -0.60 -0.04 2.88 1.68 2tliA1 ASN 112 HB3 -0.05 -0.01 -0.26 -0.04 2.79 2.43 2tliA1 ASN 112 HD21 -0.05 -0.01 -0.00 -0.04 7.03 6.93 2tliA1 ASN 112 HD22 -0.11 -0.04 -0.07 -0.04 7.74 7.48 2tliA1 ALA 113 H 0.04 0.42 0.22 -0.55 8.40 8.54 2tliA1 ALA 113 HA -0.03 0.19 0.94 -0.75 4.34 4.68 2tliA1 ALA 113 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 2tliA1 PHE 114 H -0.48 0.63 0.38 -0.55 8.34 8.31 2tliA1 PHE 114 HA 0.07 0.08 0.62 -0.75 4.62 4.63 2tliA1 PHE 114 HB2 -0.03 0.15 -0.05 -0.04 3.15 3.18 2tliA1 PHE 114 HB3 0.01 0.06 -0.20 -0.04 3.06 2.90 2tliA1 PHE 114 HD2 -0.05 0.01 -0.49 -0.04 7.28 6.72 2tliA1 PHE 114 HE2 -0.23 -0.00 -0.17 -0.04 7.38 6.94 2tliA1 PHE 114 HZ -0.47 0.03 -0.12 -0.04 7.32 6.72 2tliA1 TRP 115 H 0.38 0.18 0.17 -0.55 7.97 8.16 2tliA1 TRP 115 HA -0.08 0.16 0.64 -0.75 4.62 4.59 2tliA1 TRP 115 HB2 0.03 0.09 0.01 -0.04 3.23 3.32 2tliA1 TRP 115 HB3 0.08 0.01 0.17 -0.04 3.23 3.45 2tliA1 TRP 115 HD1 -0.04 0.07 -0.19 -0.04 7.22 7.01 2tliA1 TRP 115 HE1 -0.05 0.18 -0.11 -0.04 10.20 10.18 2tliA1 TRP 115 HE3 -0.10 -0.02 -0.30 -0.04 7.59 7.13 2tliA1 TRP 115 HZ2 -0.14 0.22 -0.23 -0.04 7.44 7.24 2tliA1 TRP 115 HZ3 -0.18 0.01 -0.13 -0.04 7.13 6.78 2tliA1 TRP 115 HH2 -0.57 0.15 -0.22 -0.04 7.19 6.51 2tliA1 ASN 116 H -0.66 0.60 0.26 -0.55 8.53 8.18 2tliA1 ASN 116 HA -0.10 0.23 0.86 -0.75 4.76 4.99 2tliA1 ASN 116 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 2tliA1 ASN 116 HB3 0.04 0.03 -0.03 -0.04 2.79 2.80 2tliA1 ASN 116 HD21 -0.21 0.02 -0.09 -0.04 7.03 6.70 2tliA1 ASN 116 HD22 -0.10 0.03 -0.05 -0.04 7.74 7.57 2tliA1 GLY 117 H -1.99 0.09 -0.26 -0.55 8.43 5.72 2tliA1 GLY 117 HA2 -0.08 0.06 0.26 -0.51 4.01 3.73 2tliA1 GLY 117 HA3 -0.25 0.21 0.64 -0.51 4.01 4.10 2tliA1 SER 118 H -0.86 -0.08 -0.36 -0.55 8.46 6.62 2tliA1 SER 118 HA -0.22 0.28 0.92 -0.75 4.49 4.71 2tliA1 SER 118 HB2 -0.28 -0.03 -0.11 -0.04 3.95 3.49 2tliA1 SER 118 HB3 -0.15 0.02 -0.03 -0.04 3.93 3.72 2tliA1 GLU 119 H -1.04 -0.01 0.17 -0.55 8.60 7.17 2tliA1 GLU 119 HA -0.11 0.15 0.60 -0.75 4.29 4.17 2tliA1 GLU 119 HB2 -0.08 0.14 0.03 -0.04 2.09 2.13 2tliA1 GLU 119 HB3 -0.14 0.12 -0.12 -0.04 1.99 1.81 2tliA1 GLU 119 HG2 -0.27 -0.04 -0.25 -0.04 2.34 1.73 2tliA1 GLU 119 HG3 -0.33 -0.09 -0.27 -0.04 2.34 1.60 2tliA1 MET 120 H 0.08 0.71 0.45 -0.55 8.47 9.17 2tliA1 MET 120 HA -0.06 0.14 0.74 -0.75 4.52 4.58 2tliA1 MET 120 HB2 0.14 0.00 0.15 -0.04 2.15 2.40 2tliA1 MET 120 HB3 -0.33 -0.03 -0.05 -0.04 2.03 1.58 2tliA1 MET 120 HG2 0.38 -0.01 -0.06 -0.04 2.63 2.90 2tliA1 MET 120 HG3 0.23 0.02 -0.06 -0.04 2.56 2.72 2tliA1 MET 120 HE3 -0.41 -0.02 -0.13 -0.04 2.10 1.50 2tliA1 VAL 121 H -0.65 0.47 0.36 -0.55 8.24 7.87 2tliA1 VAL 121 HA -0.38 0.20 0.99 -0.75 4.13 4.18 2tliA1 VAL 121 HB -1.98 -0.06 0.08 -0.04 2.12 0.11 2tliA1 VAL 121 HG13 -1.11 0.00 -0.17 -0.04 0.97 -0.35 2tliA1 VAL 121 HG23 -0.69 0.03 -0.23 -0.04 0.95 0.02 2tliA1 TYR 122 H -0.03 0.57 0.31 -0.55 8.29 8.58 2tliA1 TYR 122 HA -0.03 0.17 1.21 -0.75 4.56 5.16 2tliA1 TYR 122 HB2 -0.02 -0.04 0.21 -0.04 3.06 3.17 2tliA1 TYR 122 HB3 0.00 -0.03 0.04 -0.04 2.98 2.95 2tliA1 TYR 122 HD2 -0.00 0.06 -0.17 -0.04 7.15 6.99 2tliA1 TYR 122 HE2 0.05 0.03 -0.18 -0.04 6.85 6.71 2tliA1 GLY 123 H 0.26 0.64 0.40 -0.55 8.43 9.18 2tliA1 GLY 123 HA2 0.39 0.20 0.77 -0.51 4.01 4.86 2tliA1 GLY 123 HA3 0.47 0.16 0.49 -0.51 4.01 4.62 2tliA1 ASP 124 H 0.26 0.18 0.19 -0.55 8.40 8.49 2tliA1 ASP 124 HA 0.14 0.02 0.91 -0.75 4.63 4.95 2tliA1 ASP 124 HB2 0.24 -0.01 0.11 -0.04 2.71 3.01 2tliA1 ASP 124 HB3 0.20 0.07 0.13 -0.04 2.70 3.06 2tliA1 GLY 125 H 0.16 0.28 -0.18 -0.55 8.43 8.14 2tliA1 GLY 125 HA2 0.14 -0.00 -0.07 -0.51 4.01 3.57 2tliA1 GLY 125 HA3 0.19 0.23 0.07 -0.51 4.01 3.99 2tliA1 ASP 126 H 0.14 -0.02 0.10 -0.55 8.40 8.08 2tliA1 ASP 126 HA 0.08 0.18 0.84 -0.75 4.63 4.97 2tliA1 ASP 126 HB2 0.05 0.08 0.18 -0.04 2.71 2.97 2tliA1 ASP 126 HB3 0.07 0.15 0.11 -0.04 2.70 2.99 2tliA1 GLY 127 H 0.10 0.42 0.04 -0.55 8.43 8.45 2tliA1 GLY 127 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2tliA1 GLY 127 HA3 0.05 0.13 0.31 -0.51 4.01 3.98 2tliA1 GLN 128 H 0.03 -0.21 -0.27 -0.55 8.47 7.47 2tliA1 GLN 128 HA -0.04 0.25 0.86 -0.75 4.36 4.67 2tliA1 GLN 128 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.08 2tliA1 GLN 128 HB3 -0.04 0.01 -0.04 -0.04 2.02 1.91 2tliA1 GLN 128 HG2 -0.02 0.09 -0.01 -0.04 2.40 2.41 2tliA1 GLN 128 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.30 2tliA1 GLN 128 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 2tliA1 GLN 128 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 2tliA1 THR 129 H -0.01 -0.04 0.14 -0.55 8.28 7.82 2tliA1 THR 129 HA -0.30 0.18 0.67 -0.75 4.39 4.19 2tliA1 THR 129 HB 0.10 -0.13 0.15 -0.04 4.32 4.40 2tliA1 THR 129 HG23 -0.12 0.03 0.01 -0.04 1.22 1.10 2tliA1 PHE 130 H 0.13 -0.13 0.13 -0.55 8.34 7.92 2tliA1 PHE 130 HA 0.04 0.43 0.92 -0.75 4.62 5.25 2tliA1 PHE 130 HB2 0.05 -0.30 -0.07 -0.04 3.15 2.80 2tliA1 PHE 130 HB3 0.07 0.36 -0.11 -0.04 3.06 3.34 2tliA1 PHE 130 HD2 0.08 -0.02 -0.17 -0.04 7.28 7.13 2tliA1 PHE 130 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 2tliA1 PHE 130 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.17 2tliA1 ILE 131 H 0.22 0.53 0.17 -0.55 8.25 8.62 2tliA1 ILE 131 HA 0.12 0.14 0.71 -0.75 4.18 4.40 2tliA1 ILE 131 HB 0.08 0.02 0.15 -0.04 1.89 2.10 2tliA1 ILE 131 HG12 0.11 0.08 0.05 -0.04 1.49 1.68 2tliA1 ILE 131 HG13 0.10 -0.02 -0.17 -0.04 1.21 1.08 2tliA1 ILE 131 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 2tliA1 ILE 131 HD13 0.05 0.05 -0.04 -0.04 0.88 0.90 2tliA1 PRO 132 HA 0.09 0.04 0.39 -0.51 4.44 4.45 2tliA1 PRO 132 HB2 0.01 -0.09 0.12 -0.04 2.28 2.28 2tliA1 PRO 132 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 2tliA1 PRO 132 HG2 0.08 0.03 0.15 -0.04 2.03 2.24 2tliA1 PRO 132 HG3 0.12 0.07 0.24 -0.04 2.03 2.42 2tliA1 PRO 132 HD2 0.07 0.10 0.21 -0.04 3.68 4.03 2tliA1 PRO 132 HD3 0.10 0.22 0.27 -0.04 3.65 4.20 2tliA1 LEU 133 H 0.08 0.43 0.20 -0.55 8.37 8.53 2tliA1 LEU 133 HA 0.07 0.15 0.08 -0.75 4.35 3.90 2tliA1 LEU 133 HB2 0.14 0.03 0.09 -0.04 1.64 1.86 2tliA1 LEU 133 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.59 2tliA1 LEU 133 HG -0.16 0.12 -0.09 -0.04 1.64 1.47 2tliA1 LEU 133 HD13 -0.18 -0.00 -0.14 -0.04 0.93 0.57 2tliA1 LEU 133 HD23 -0.62 -0.03 -0.17 -0.04 0.89 0.02 2tliA1 SER 134 H -0.11 0.11 -0.21 -0.55 8.46 7.71 2tliA1 SER 134 HA -0.25 0.10 0.45 -0.75 4.49 4.04 2tliA1 SER 134 HB2 -0.43 -0.01 -0.08 -0.04 3.95 3.39 2tliA1 SER 134 HB3 -1.24 0.00 0.03 -0.04 3.93 2.68 2tliA1 GLY 135 H 0.01 0.54 -0.34 -0.55 8.43 8.09 2tliA1 GLY 135 HA2 0.14 -0.01 0.53 -0.51 4.01 4.16 2tliA1 GLY 135 HA3 0.06 0.08 0.22 -0.51 4.01 3.86 2tliA1 GLY 136 H 0.04 0.39 -0.47 -0.55 8.43 7.85 2tliA1 GLY 136 HA2 -0.04 0.15 0.72 -0.51 4.01 4.34 2tliA1 GLY 136 HA3 0.01 -0.06 0.25 -0.51 4.01 3.71 2tliA1 ILE 137 H -0.31 0.29 0.09 -0.55 8.25 7.78 2tliA1 ILE 137 HA -0.54 0.10 0.36 -0.75 4.18 3.34 2tliA1 ILE 137 HB -1.13 0.08 0.06 -0.04 1.89 0.86 2tliA1 ILE 137 HG12 -0.21 -0.03 -0.16 -0.04 1.49 1.05 2tliA1 ILE 137 HG13 -0.44 -0.02 0.03 -0.04 1.21 0.74 2tliA1 ILE 137 HG23 -0.23 0.02 0.03 -0.04 0.93 0.71 2tliA1 ILE 137 HD13 -0.08 0.03 -0.08 -0.04 0.88 0.71 2tliA1 ASP 138 H -0.12 0.06 -0.15 -0.55 8.40 7.63 2tliA1 ASP 138 HA -0.06 0.25 0.45 -0.75 4.63 4.52 2tliA1 ASP 138 HB2 -0.02 0.04 -0.02 -0.04 2.71 2.67 2tliA1 ASP 138 HB3 -0.09 0.15 0.04 -0.04 2.70 2.76 2tliA1 VAL 139 H -0.01 0.10 -0.34 -0.55 8.24 7.44 2tliA1 VAL 139 HA 0.03 0.06 0.33 -0.75 4.13 3.80 2tliA1 VAL 139 HB 0.07 0.24 0.17 -0.04 2.12 2.56 2tliA1 VAL 139 HG13 0.11 0.00 -0.17 -0.04 0.97 0.88 2tliA1 VAL 139 HG23 0.02 -0.03 0.01 -0.04 0.95 0.90 2tliA1 VAL 140 H 0.07 0.51 -0.06 -0.55 8.24 8.21 2tliA1 VAL 140 HA 0.29 -0.01 0.37 -0.75 4.13 4.03 2tliA1 VAL 140 HB 0.05 0.10 0.10 -0.04 2.12 2.32 2tliA1 VAL 140 HG13 0.21 -0.02 -0.31 -0.04 0.97 0.81 2tliA1 VAL 140 HG23 0.14 0.03 -0.02 -0.04 0.95 1.06 2tliA1 ALA 141 H 0.04 0.60 -0.16 -0.55 8.40 8.33 2tliA1 ALA 141 HA 0.09 0.02 0.39 -0.75 4.34 4.09 2tliA1 ALA 141 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2tliA1 HIS 142 H 0.15 0.44 -0.28 -0.55 8.41 8.17 2tliA1 HIS 142 HA -0.01 0.18 0.49 -0.75 4.63 4.53 2tliA1 HIS 142 HB2 0.02 0.04 0.06 -0.04 3.26 3.34 2tliA1 HIS 142 HB3 0.04 0.06 0.19 -0.04 3.20 3.45 2tliA1 HIS 142 HD2 0.12 -0.00 -0.35 -0.04 6.97 6.69 2tliA1 HIS 142 HE1 0.15 0.05 -0.03 -0.04 7.75 7.88 2tliA1 GLU 143 H 0.22 0.61 -0.15 -0.55 8.60 8.73 2tliA1 GLU 143 HA 0.31 0.02 0.30 -0.75 4.29 4.16 2tliA1 GLU 143 HB2 0.17 0.13 0.10 -0.04 2.09 2.44 2tliA1 GLU 143 HB3 0.21 -0.11 -0.08 -0.04 1.99 1.97 2tliA1 GLU 143 HG2 0.23 0.14 -0.02 -0.04 2.34 2.64 2tliA1 GLU 143 HG3 0.11 -0.08 -0.27 -0.04 2.34 2.05 2tliA1 LEU 144 H 0.07 0.64 -0.10 -0.55 8.37 8.44 2tliA1 LEU 144 HA -0.25 -0.02 0.32 -0.75 4.35 3.65 2tliA1 LEU 144 HB2 0.07 0.10 0.09 -0.04 1.64 1.85 2tliA1 LEU 144 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2tliA1 LEU 144 HG 0.13 -0.01 -0.00 -0.04 1.64 1.71 2tliA1 LEU 144 HD13 0.15 0.00 -0.07 -0.04 0.93 0.97 2tliA1 LEU 144 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 2tliA1 THR 145 H -0.08 0.46 -0.49 -0.55 8.28 7.62 2tliA1 THR 145 HA -0.15 0.00 0.46 -0.75 4.39 3.94 2tliA1 THR 145 HB -0.15 0.17 0.20 -0.04 4.32 4.51 2tliA1 THR 145 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 2tliA1 HIS 146 H -0.23 0.44 -0.24 -0.55 8.41 7.84 2tliA1 HIS 146 HA -0.08 0.02 0.29 -0.75 4.63 4.10 2tliA1 HIS 146 HB2 -0.06 0.22 0.17 -0.04 3.26 3.55 2tliA1 HIS 146 HB3 0.05 -0.04 -0.05 -0.04 3.20 3.12 2tliA1 HIS 146 HD2 0.22 -0.10 0.04 -0.04 6.97 7.07 2tliA1 HIS 146 HE1 0.16 -0.03 -0.30 -0.04 7.75 7.54 2tliA1 ALA 147 H -0.77 0.28 -0.36 -0.55 8.40 7.00 2tliA1 ALA 147 HA -0.90 0.03 0.42 -0.75 4.34 3.14 2tliA1 ALA 147 HB3 -2.05 0.03 0.02 -0.04 1.41 -0.63 2tliA1 VAL 148 H -0.34 0.30 -0.17 -0.55 8.24 7.48 2tliA1 VAL 148 HA -0.10 0.23 0.43 -0.75 4.13 3.93 2tliA1 VAL 148 HB -0.24 0.08 0.14 -0.04 2.12 2.06 2tliA1 VAL 148 HG13 -0.22 0.00 -0.15 -0.04 0.97 0.56 2tliA1 VAL 148 HG23 -0.65 0.02 -0.02 -0.04 0.95 0.26 2tliA1 THR 149 H -0.09 0.54 -0.10 -0.55 8.28 8.08 2tliA1 THR 149 HA -0.02 -0.02 0.44 -0.75 4.39 4.04 2tliA1 THR 149 HB 0.07 0.08 0.12 -0.04 4.32 4.55 2tliA1 THR 149 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.17 2tliA1 ASP 150 H 0.01 0.56 -0.24 -0.55 8.40 8.18 2tliA1 ASP 150 HA 0.03 -0.05 0.27 -0.75 4.63 4.12 2tliA1 ASP 150 HB2 0.12 0.14 0.10 -0.04 2.71 3.02 2tliA1 ASP 150 HB3 -0.02 -0.02 -0.08 -0.04 2.70 2.54 2tliA1 TYR 151 H 0.22 0.39 -0.30 -0.55 8.29 8.05 2tliA1 TYR 151 HA 0.04 0.08 0.77 -0.75 4.56 4.70 2tliA1 TYR 151 HB2 0.01 0.18 0.08 -0.04 3.06 3.29 2tliA1 TYR 151 HB3 0.01 -0.02 0.09 -0.04 2.98 3.02 2tliA1 TYR 151 HD2 0.08 0.20 0.03 -0.04 7.15 7.42 2tliA1 TYR 151 HE2 0.23 -0.03 -0.03 -0.04 6.85 6.98 2tliA1 THR 152 H 0.03 0.19 -0.40 -0.55 8.28 7.55 2tliA1 THR 152 HA -0.01 0.20 0.93 -0.75 4.39 4.76 2tliA1 THR 152 HB -0.10 0.05 0.12 -0.04 4.32 4.35 2tliA1 THR 152 HG23 -0.07 0.00 -0.10 -0.04 1.22 1.02 2tliA1 ALA 153 H -0.03 0.06 0.15 -0.55 8.40 8.03 2tliA1 ALA 153 HA -0.01 0.21 0.22 -0.75 4.34 4.01 2tliA1 ALA 153 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.27 2tliA1 GLY 154 H 0.02 0.55 -0.10 -0.55 8.43 8.35 2tliA1 GLY 154 HA2 0.01 0.04 0.13 -0.51 4.01 3.68 2tliA1 GLY 154 HA3 0.00 0.06 -0.01 -0.51 4.01 3.55 2tliA1 LEU 155 H 0.06 -0.03 -0.22 -0.55 8.37 7.64 2tliA1 LEU 155 HA 0.06 0.10 0.17 -0.75 4.35 3.92 2tliA1 LEU 155 HB2 0.11 -0.11 0.06 -0.04 1.64 1.66 2tliA1 LEU 155 HB3 0.10 0.14 -0.03 -0.04 1.64 1.81 2tliA1 LEU 155 HG 0.06 0.01 -0.17 -0.04 1.64 1.50 2tliA1 LEU 155 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.86 2tliA1 LEU 155 HD23 0.08 0.01 0.01 -0.04 0.89 0.95 2tliA1 ILE 156 H 0.06 0.52 0.35 -0.55 8.25 8.62 2tliA1 ILE 156 HA 0.09 0.12 0.53 -0.75 4.18 4.17 2tliA1 ILE 156 HB 0.06 -0.10 0.04 -0.04 1.89 1.85 2tliA1 ILE 156 HG12 0.04 0.25 0.18 -0.04 1.49 1.92 2tliA1 ILE 156 HG13 0.04 -0.14 -0.13 -0.04 1.21 0.94 2tliA1 ILE 156 HG23 0.03 0.03 0.06 -0.04 0.93 1.02 2tliA1 ILE 156 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2tliA1 TYR 157 H 0.18 0.14 0.08 -0.55 8.29 8.15 2tliA1 TYR 157 HA 0.01 0.09 0.15 -0.75 4.56 4.06 2tliA1 TYR 157 HB2 -0.01 0.00 0.08 -0.04 3.06 3.09 2tliA1 TYR 157 HB3 -0.01 -0.02 0.19 -0.04 2.98 3.11 2tliA1 TYR 157 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2tliA1 TYR 157 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 2tliA1 GLN 158 H -0.02 0.54 0.10 -0.55 8.47 8.54 2tliA1 GLN 158 HA -0.12 0.21 0.55 -0.75 4.36 4.25 2tliA1 GLN 158 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.25 2tliA1 GLN 158 HB3 0.01 0.12 -0.32 -0.04 2.02 1.79 2tliA1 GLN 158 HG2 0.02 -0.05 -0.19 -0.04 2.40 2.14 2tliA1 GLN 158 HG3 -0.00 -0.03 -0.28 -0.04 2.39 2.04 2tliA1 GLN 158 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2tliA1 GLN 158 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 2tliA1 ASN 159 H -0.04 0.59 0.29 -0.55 8.53 8.83 2tliA1 ASN 159 HA -0.03 0.28 0.36 -0.75 4.76 4.61 2tliA1 ASN 159 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 2tliA1 ASN 159 HB3 -0.05 -0.03 0.25 -0.04 2.79 2.92 2tliA1 ASN 159 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 2tliA1 ASN 159 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 2tliA1 GLU 160 H -0.08 0.15 0.25 -0.55 8.60 8.37 2tliA1 GLU 160 HA -0.11 0.06 0.49 -0.75 4.29 3.97 2tliA1 GLU 160 HB2 -0.10 0.05 0.24 -0.04 2.09 2.24 2tliA1 GLU 160 HB3 -0.17 -0.12 0.12 -0.04 1.99 1.78 2tliA1 GLU 160 HG2 -0.84 0.06 0.09 -0.04 2.34 1.60 2tliA1 GLU 160 HG3 -0.26 0.06 0.14 -0.04 2.34 2.24 2tliA1 SER 161 H 0.02 0.15 -0.01 -0.55 8.46 8.08 2tliA1 SER 161 HA 0.13 0.09 0.43 -0.75 4.49 4.38 2tliA1 SER 161 HB2 0.07 -0.03 0.11 -0.04 3.95 4.06 2tliA1 SER 161 HB3 0.06 0.00 0.03 -0.04 3.93 3.98 2tliA1 GLY 162 H 0.00 0.41 -0.38 -0.55 8.43 7.92 2tliA1 GLY 162 HA2 0.01 0.15 0.36 -0.51 4.01 4.02 2tliA1 GLY 162 HA3 -0.18 -0.05 0.12 -0.51 4.01 3.39 2tliA1 ALA 163 H 0.07 0.48 -0.29 -0.55 8.40 8.11 2tliA1 ALA 163 HA 0.06 0.21 0.61 -0.75 4.34 4.46 2tliA1 ALA 163 HB3 0.31 0.01 -0.09 -0.04 1.41 1.59 2tliA1 ILE 164 H 0.26 0.59 -0.17 -0.55 8.25 8.38 2tliA1 ILE 164 HA 0.13 -0.03 0.41 -0.75 4.18 3.94 2tliA1 ILE 164 HB 0.17 0.22 0.08 -0.04 1.89 2.32 2tliA1 ILE 164 HG12 0.13 -0.07 -0.06 -0.04 1.49 1.45 2tliA1 ILE 164 HG13 0.44 0.10 -0.01 -0.04 1.21 1.69 2tliA1 ILE 164 HG23 0.15 -0.01 -0.16 -0.04 0.93 0.86 2tliA1 ILE 164 HD13 0.23 0.00 -0.35 -0.04 0.88 0.72 2tliA1 ASN 165 H 0.14 0.56 -0.23 -0.55 8.53 8.45 2tliA1 ASN 165 HA 0.17 -0.01 0.37 -0.75 4.76 4.53 2tliA1 ASN 165 HB2 0.17 0.21 0.11 -0.04 2.88 3.32 2tliA1 ASN 165 HB3 0.22 0.11 0.11 -0.04 2.79 3.19 2tliA1 ASN 165 HD21 0.18 -0.02 -0.07 -0.04 7.03 7.07 2tliA1 ASN 165 HD22 0.22 0.16 -0.22 -0.04 7.74 7.87 2tliA1 GLU 166 H 0.14 0.61 -0.22 -0.55 8.60 8.58 2tliA1 GLU 166 HA 0.27 -0.01 0.28 -0.75 4.29 4.07 2tliA1 GLU 166 HB2 0.07 0.20 0.17 -0.04 2.09 2.49 2tliA1 GLU 166 HB3 0.17 -0.11 -0.04 -0.04 1.99 1.97 2tliA1 GLU 166 HG2 -0.06 0.15 -0.06 -0.04 2.34 2.33 2tliA1 GLU 166 HG3 -0.37 -0.10 -0.34 -0.04 2.34 1.49 2tliA1 ALA 167 H 0.11 0.61 -0.14 -0.55 8.40 8.43 2tliA1 ALA 167 HA 0.08 -0.03 0.39 -0.75 4.34 4.02 2tliA1 ALA 167 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2tliA1 ILE 168 H 0.11 0.83 -0.12 -0.55 8.25 8.52 2tliA1 ILE 168 HA 0.12 -0.04 0.35 -0.75 4.18 3.86 2tliA1 ILE 168 HB 0.13 0.18 0.13 -0.04 1.89 2.29 2tliA1 ILE 168 HG12 0.19 0.15 0.04 -0.04 1.49 1.83 2tliA1 ILE 168 HG13 0.19 -0.02 -0.07 -0.04 1.21 1.26 2tliA1 ILE 168 HG23 0.30 -0.02 -0.13 -0.04 0.93 1.04 2tliA1 ILE 168 HD13 0.41 -0.02 -0.04 -0.04 0.88 1.19 2tliA1 SER 169 H -0.08 0.49 -0.27 -0.55 8.46 8.05 2tliA1 SER 169 HA -0.18 0.01 0.40 -0.75 4.49 3.97 2tliA1 SER 169 HB2 -0.70 0.13 0.15 -0.04 3.95 3.49 2tliA1 SER 169 HB3 -2.10 -0.14 0.02 -0.04 3.93 1.68 2tliA1 ASP 170 H 0.02 0.54 -0.11 -0.55 8.40 8.30 2tliA1 ASP 170 HA 0.22 -0.05 0.43 -0.75 4.63 4.48 2tliA1 ASP 170 HB2 0.09 0.13 0.14 -0.04 2.71 3.03 2tliA1 ASP 170 HB3 0.10 -0.07 -0.12 -0.04 2.70 2.57 2tliA1 ILE 171 H -0.04 0.75 -0.10 -0.55 8.25 8.31 2tliA1 ILE 171 HA -0.10 -0.01 0.41 -0.75 4.18 3.73 2tliA1 ILE 171 HB -0.30 0.15 0.14 -0.04 1.89 1.84 2tliA1 ILE 171 HG12 -0.23 -0.07 -0.02 -0.04 1.49 1.13 2tliA1 ILE 171 HG13 -0.12 0.13 0.02 -0.04 1.21 1.19 2tliA1 ILE 171 HG23 -0.67 -0.02 -0.22 -0.04 0.93 -0.02 2tliA1 ILE 171 HD13 -0.54 -0.01 -0.17 -0.04 0.88 0.12 2tliA1 PHE 172 H -0.01 0.68 -0.03 -0.55 8.34 8.44 2tliA1 PHE 172 HA -0.09 -0.00 0.53 -0.75 4.62 4.30 2tliA1 PHE 172 HB2 0.03 0.13 0.09 -0.04 3.15 3.36 2tliA1 PHE 172 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.99 2tliA1 PHE 172 HD2 0.09 0.04 -0.01 -0.04 7.28 7.36 2tliA1 PHE 172 HE2 0.21 0.01 -0.09 -0.04 7.38 7.47 2tliA1 PHE 172 HZ 0.23 0.03 -0.06 -0.04 7.32 7.48 2tliA1 GLY 173 H 0.04 0.64 -0.28 -0.55 8.43 8.28 2tliA1 GLY 173 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.74 2tliA1 GLY 173 HA3 0.04 0.11 0.28 -0.51 4.01 3.93 2tliA1 THR 174 H -0.07 0.61 -0.26 -0.55 8.28 8.00 2tliA1 THR 174 HA -0.15 -0.04 0.65 -0.75 4.39 4.10 2tliA1 THR 174 HB -0.17 0.17 0.20 -0.04 4.32 4.48 2tliA1 THR 174 HG23 -0.58 0.01 -0.05 -0.04 1.22 0.57 2tliA1 LEU 175 H -0.19 0.69 0.00 -0.55 8.37 8.32 2tliA1 LEU 175 HA -0.09 -0.00 0.48 -0.75 4.35 3.98 2tliA1 LEU 175 HB2 -0.17 0.06 0.12 -0.04 1.64 1.60 2tliA1 LEU 175 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.54 2tliA1 LEU 175 HG -0.25 0.20 0.04 -0.04 1.64 1.59 2tliA1 LEU 175 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 2tliA1 LEU 175 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.61 2tliA1 VAL 176 H -0.29 0.60 -0.29 -0.55 8.24 7.71 2tliA1 VAL 176 HA -0.44 0.05 0.46 -0.75 4.13 3.45 2tliA1 VAL 176 HB -0.18 0.08 0.09 -0.04 2.12 2.07 2tliA1 VAL 176 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.69 2tliA1 VAL 176 HG23 -0.65 0.03 0.01 -0.04 0.95 0.30 2tliA1 GLU 177 H -0.14 0.47 -0.27 -0.55 8.60 8.11 2tliA1 GLU 177 HA -0.13 -0.03 0.38 -0.75 4.29 3.75 2tliA1 GLU 177 HB2 -0.17 -0.05 0.15 -0.04 2.09 1.98 2tliA1 GLU 177 HB3 -0.23 0.22 0.27 -0.04 1.99 2.21 2tliA1 GLU 177 HG2 -0.36 -0.01 -0.17 -0.04 2.34 1.75 2tliA1 GLU 177 HG3 -0.20 -0.05 0.07 -0.04 2.34 2.12 2tliA1 PHE 178 H 0.02 0.53 -0.18 -0.55 8.34 8.16 2tliA1 PHE 178 HA -0.11 0.01 0.37 -0.75 4.62 4.14 2tliA1 PHE 178 HB2 -0.15 0.10 0.12 -0.04 3.15 3.18 2tliA1 PHE 178 HB3 -0.07 -0.01 -0.07 -0.04 3.06 2.87 2tliA1 PHE 178 HD2 -0.28 0.12 -0.04 -0.04 7.28 7.03 2tliA1 PHE 178 HE2 -0.70 0.03 -0.13 -0.04 7.38 6.53 2tliA1 PHE 178 HZ -0.18 -0.03 -0.20 -0.04 7.32 6.87 2tliA1 TYR 179 H 0.15 0.52 -0.16 -0.55 8.29 8.25 2tliA1 TYR 179 HA 0.07 0.02 0.44 -0.75 4.56 4.33 2tliA1 TYR 179 HB2 0.11 0.01 0.12 -0.04 3.06 3.26 2tliA1 TYR 179 HB3 -0.05 0.07 0.20 -0.04 2.98 3.17 2tliA1 TYR 179 HD2 0.08 0.00 -0.06 -0.04 7.15 7.13 2tliA1 TYR 179 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.78 2tliA1 ALA 180 H 0.05 0.53 -0.24 -0.55 8.40 8.20 2tliA1 ALA 180 HA -0.16 0.13 0.65 -0.75 4.34 4.20 2tliA1 ALA 180 HB3 0.05 -0.04 0.02 -0.04 1.41 1.41 2tliA1 ASN 181 H -0.04 0.16 -0.91 -0.55 8.53 7.19 2tliA1 ASN 181 HA -0.08 -0.01 0.32 -0.75 4.76 4.24 2tliA1 ASN 181 HB2 -0.05 0.08 -0.18 -0.04 2.88 2.70 2tliA1 ASN 181 HB3 -0.05 0.08 0.04 -0.04 2.79 2.82 2tliA1 ASN 181 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 2tliA1 ASN 181 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 2tliA1 LYS 182 H -0.12 0.46 -0.20 -0.55 8.42 8.00 2tliA1 LYS 182 HA -0.04 0.20 0.78 -0.75 4.32 4.50 2tliA1 LYS 182 HB2 -0.09 0.01 0.05 -0.04 1.87 1.80 2tliA1 LYS 182 HB3 -0.10 -0.09 0.16 -0.04 1.79 1.73 2tliA1 LYS 182 HG2 0.02 0.08 0.03 -0.04 1.46 1.53 2tliA1 LYS 182 HG3 0.05 0.04 -0.06 -0.04 1.46 1.46 2tliA1 LYS 182 HD2 0.09 -0.04 -0.00 -0.04 1.69 1.69 2tliA1 LYS 182 HD3 -0.07 -0.11 0.04 -0.04 1.68 1.49 2tliA1 LYS 182 HE2 0.04 0.08 -0.01 -0.04 2.99 3.06 2tliA1 LYS 182 HE3 0.15 -0.03 -0.01 -0.04 2.99 3.06 2tliA1 ASN 183 H -0.07 0.27 -0.08 -0.55 8.53 8.10 2tliA1 ASN 183 HA -0.08 0.02 0.30 -0.75 4.76 4.24 2tliA1 ASN 183 HB2 -0.07 0.03 -0.13 -0.04 2.88 2.67 2tliA1 ASN 183 HB3 -0.06 -0.02 0.14 -0.04 2.79 2.80 2tliA1 ASN 183 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.95 2tliA1 ASN 183 HD22 -0.03 -0.03 -0.16 -0.04 7.74 7.47 2tliA1 PRO 184 HA -0.48 0.05 0.09 -0.51 4.44 3.60 2tliA1 PRO 184 HB2 -2.58 0.01 -0.13 -0.04 2.28 -0.46 2tliA1 PRO 184 HB3 -0.96 0.01 -0.30 -0.04 2.02 0.72 2tliA1 PRO 184 HG2 -0.31 0.02 -0.00 -0.04 2.03 1.69 2tliA1 PRO 184 HG3 -0.26 0.08 0.01 -0.04 2.03 1.82 2tliA1 PRO 184 HD2 -0.14 0.09 0.04 -0.04 3.68 3.63 2tliA1 PRO 184 HD3 -0.18 0.03 -0.39 -0.04 3.65 3.08 2tliA1 ASP 185 H -0.53 0.26 0.24 -0.55 8.40 7.82 2tliA1 ASP 185 HA -0.06 0.18 0.56 -0.75 4.63 4.55 2tliA1 ASP 185 HB2 0.07 -0.18 0.16 -0.04 2.71 2.72 2tliA1 ASP 185 HB3 -0.03 0.22 -0.04 -0.04 2.70 2.82 2tliA1 TRP 186 H 0.31 0.19 0.09 -0.55 7.97 8.01 2tliA1 TRP 186 HA 0.12 0.26 0.85 -0.75 4.62 5.09 2tliA1 TRP 186 HB2 0.04 0.00 0.11 -0.04 3.23 3.33 2tliA1 TRP 186 HB3 0.05 -0.08 0.18 -0.04 3.23 3.33 2tliA1 TRP 186 HD1 0.26 0.01 -0.06 -0.04 7.22 7.39 2tliA1 TRP 186 HE1 0.16 0.04 -0.09 -0.04 10.20 10.26 2tliA1 TRP 186 HE3 0.11 -0.06 -0.04 -0.04 7.59 7.57 2tliA1 TRP 186 HZ2 -0.29 -0.02 -0.09 -0.04 7.44 7.00 2tliA1 TRP 186 HZ3 -0.07 0.00 -0.14 -0.04 7.13 6.89 2tliA1 TRP 186 HH2 -0.19 -0.02 -0.10 -0.04 7.19 6.84 2tliA1 GLU 187 H 0.05 0.13 -0.23 -0.55 8.60 8.00 2tliA1 GLU 187 HA 0.11 0.13 1.02 -0.75 4.29 4.80 2tliA1 GLU 187 HB2 0.04 -0.05 -0.10 -0.04 2.09 1.94 2tliA1 GLU 187 HB3 0.08 0.05 -0.06 -0.04 1.99 2.02 2tliA1 GLU 187 HG2 0.11 -0.19 -0.18 -0.04 2.34 2.03 2tliA1 GLU 187 HG3 0.08 0.12 -0.11 -0.04 2.34 2.38 2tliA1 ILE 188 H 0.03 0.56 0.28 -0.55 8.25 8.56 2tliA1 ILE 188 HA -0.00 0.19 0.92 -0.75 4.18 4.53 2tliA1 ILE 188 HB -0.01 -0.11 0.11 -0.04 1.89 1.83 2tliA1 ILE 188 HG12 0.07 -0.03 -0.36 -0.04 1.49 1.12 2tliA1 ILE 188 HG13 0.07 0.04 -0.16 -0.04 1.21 1.12 2tliA1 ILE 188 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.66 2tliA1 ILE 188 HD13 0.06 0.05 -0.15 -0.04 0.88 0.80 2tliA1 GLY 189 H -0.01 0.15 0.10 -0.55 8.43 8.12 2tliA1 GLY 189 HA2 0.04 -0.03 0.23 -0.51 4.01 3.74 2tliA1 GLY 189 HA3 0.02 0.17 0.37 -0.51 4.01 4.05 2tliA1 GLU 190 H 0.01 0.09 -0.20 -0.55 8.60 7.95 2tliA1 GLU 190 HA 0.07 0.19 -0.00 -0.75 4.29 3.79 2tliA1 GLU 190 HB2 0.04 0.21 0.06 -0.04 2.09 2.36 2tliA1 GLU 190 HB3 0.03 -0.09 -0.06 -0.04 1.99 1.83 2tliA1 GLU 190 HG2 0.00 0.07 -0.21 -0.04 2.34 2.16 2tliA1 GLU 190 HG3 0.00 0.07 -0.08 -0.04 2.34 2.29 2tliA1 ASP 191 H 0.02 -0.11 -0.21 -0.55 8.40 7.56 2tliA1 ASP 191 HA 0.03 0.20 0.43 -0.75 4.63 4.54 2tliA1 ASP 191 HB2 0.01 -0.17 -0.03 -0.04 2.71 2.48 2tliA1 ASP 191 HB3 0.02 0.08 0.00 -0.04 2.70 2.76 2tliA1 VAL 192 H 0.12 0.25 -0.21 -0.55 8.24 7.85 2tliA1 VAL 192 HA 0.11 0.32 0.99 -0.75 4.13 4.79 2tliA1 VAL 192 HB 0.26 0.05 -0.03 -0.04 2.12 2.36 2tliA1 VAL 192 HG13 0.09 -0.02 -0.37 -0.04 0.97 0.63 2tliA1 VAL 192 HG23 0.26 -0.03 -0.08 -0.04 0.95 1.06 2tliA1 TYR 193 H 0.17 0.25 -0.09 -0.55 8.29 8.06 2tliA1 TYR 193 HA -0.50 0.13 0.66 -0.75 4.56 4.09 2tliA1 TYR 193 HB2 -0.11 -0.08 0.01 -0.04 3.06 2.85 2tliA1 TYR 193 HB3 -0.12 0.07 -0.08 -0.04 2.98 2.81 2tliA1 TYR 193 HD2 -0.81 -0.01 -0.18 -0.04 7.15 6.11 2tliA1 TYR 193 HE2 -0.34 -0.01 -0.07 -0.04 6.85 6.39 2tliA1 THR 194 H -0.68 0.78 0.21 -0.55 8.28 8.04 2tliA1 THR 194 HA -0.32 0.28 0.29 -0.75 4.39 3.90 2tliA1 THR 194 HB -0.31 -0.10 0.10 -0.04 4.32 3.97 2tliA1 THR 194 HG23 -1.01 -0.01 0.07 -0.04 1.22 0.23 2tliA1 PRO 195 HA -0.03 0.11 0.04 -0.51 4.44 4.05 2tliA1 PRO 195 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 2tliA1 PRO 195 HB3 0.00 0.00 -0.05 -0.04 2.02 1.93 2tliA1 PRO 195 HG2 -0.03 0.11 -0.06 -0.04 2.03 2.00 2tliA1 PRO 195 HG3 0.00 -0.02 -0.27 -0.04 2.03 1.70 2tliA1 PRO 195 HD2 -0.13 0.33 -0.25 -0.04 3.68 3.59 2tliA1 PRO 195 HD3 -0.07 0.05 -0.44 -0.04 3.65 3.16 2tliA1 GLY 196 H -0.08 0.04 -0.46 -0.55 8.43 7.39 2tliA1 GLY 196 HA2 -0.03 0.05 0.38 -0.51 4.01 3.90 2tliA1 GLY 196 HA3 -0.05 -0.06 0.23 -0.51 4.01 3.61 2tliA1 ILE 197 H -0.09 0.69 -0.11 -0.55 8.25 8.19 2tliA1 ILE 197 HA -0.03 0.13 0.96 -0.75 4.18 4.48 2tliA1 ILE 197 HB -0.10 0.03 0.10 -0.04 1.89 1.87 2tliA1 ILE 197 HG12 -0.05 0.05 -0.13 -0.04 1.49 1.32 2tliA1 ILE 197 HG13 -0.10 -0.12 -0.26 -0.04 1.21 0.69 2tliA1 ILE 197 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.79 2tliA1 ILE 197 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.69 2tliA1 SER 198 H -0.01 0.07 0.10 -0.55 8.46 8.08 2tliA1 SER 198 HA 0.00 0.18 0.64 -0.75 4.49 4.56 2tliA1 SER 198 HB2 0.00 -0.03 0.10 -0.04 3.95 3.97 2tliA1 SER 198 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 2tliA1 GLY 199 H 0.02 0.15 0.14 -0.55 8.43 8.20 2tliA1 GLY 199 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 2tliA1 GLY 199 HA3 0.04 0.08 0.29 -0.51 4.01 3.91 2tliA1 ASP 200 H 0.06 0.22 -0.33 -0.55 8.40 7.81 2tliA1 ASP 200 HA 0.23 0.20 0.90 -0.75 4.63 5.20 2tliA1 ASP 200 HB2 0.20 -0.05 0.12 -0.04 2.71 2.95 2tliA1 ASP 200 HB3 0.14 0.03 -0.04 -0.04 2.70 2.78 2tliA1 SER 201 H -0.04 0.40 0.15 -0.55 8.46 8.43 2tliA1 SER 201 HA 0.02 0.10 0.35 -0.75 4.49 4.21 2tliA1 SER 201 HB2 -0.05 -0.03 0.01 -0.04 3.95 3.85 2tliA1 SER 201 HB3 0.05 0.11 -0.29 -0.04 3.93 3.76 2tliA1 LEU 202 H -0.32 0.36 0.26 -0.55 8.37 8.12 2tliA1 LEU 202 HA -0.83 0.10 0.39 -0.75 4.35 3.25 2tliA1 LEU 202 HB2 -0.35 -0.03 0.19 -0.04 1.64 1.41 2tliA1 LEU 202 HB3 -0.19 -0.05 0.10 -0.04 1.64 1.45 2tliA1 LEU 202 HG -0.21 0.02 -0.06 -0.04 1.64 1.36 2tliA1 LEU 202 HD13 -0.52 0.01 0.00 -0.04 0.93 0.39 2tliA1 LEU 202 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2tliA1 ARG 203 H -0.12 0.14 0.24 -0.55 8.46 8.16 2tliA1 ARG 203 HA 0.06 0.27 0.62 -0.75 4.34 4.54 2tliA1 ARG 203 HB2 0.03 -0.11 -0.11 -0.04 1.90 1.67 2tliA1 ARG 203 HB3 0.08 0.05 -0.10 -0.04 1.80 1.78 2tliA1 ARG 203 HG2 0.02 0.19 0.02 -0.04 1.67 1.85 2tliA1 ARG 203 HG3 -0.04 -0.12 -0.43 -0.04 1.67 1.04 2tliA1 ARG 203 HD2 0.10 0.02 -0.07 -0.04 3.22 3.22 2tliA1 ARG 203 HD3 0.11 0.08 -0.02 -0.04 3.22 3.35 2tliA1 SER 204 H 0.19 0.31 0.09 -0.55 8.46 8.50 2tliA1 SER 204 HA 0.13 0.16 1.11 -0.75 4.49 5.14 2tliA1 SER 204 HB2 0.14 0.07 -0.22 -0.04 3.95 3.89 2tliA1 SER 204 HB3 0.01 0.15 -0.24 -0.04 3.93 3.81 2tliA1 MET 205 H 0.12 0.74 0.31 -0.55 8.47 9.09 2tliA1 MET 205 HA 0.03 0.10 0.50 -0.75 4.52 4.40 2tliA1 MET 205 HB2 0.38 0.04 0.10 -0.04 2.15 2.63 2tliA1 MET 205 HB3 0.19 0.09 -0.02 -0.04 2.03 2.25 2tliA1 MET 205 HG2 0.12 -0.04 -0.16 -0.04 2.63 2.51 2tliA1 MET 205 HG3 0.15 -0.03 -0.16 -0.04 2.56 2.48 2tliA1 MET 205 HE3 0.19 -0.01 -0.08 -0.04 2.10 2.16 2tliA1 SER 206 H -0.12 0.08 -0.03 -0.55 8.46 7.85 2tliA1 SER 206 HA -1.45 0.17 0.35 -0.75 4.49 2.80 2tliA1 SER 206 HB2 -0.89 0.07 0.05 -0.04 3.95 3.13 2tliA1 SER 206 HB3 -0.69 -0.04 0.07 -0.04 3.93 3.22 2tliA1 ASP 207 H -0.16 -0.03 -0.47 -0.55 8.40 7.19 2tliA1 ASP 207 HA -0.15 0.23 0.64 -0.75 4.63 4.60 2tliA1 ASP 207 HB2 -0.15 0.13 -0.25 -0.04 2.71 2.39 2tliA1 ASP 207 HB3 -0.14 -0.05 0.04 -0.04 2.70 2.51 2tliA1 PRO 208 HA 0.04 0.03 0.39 -0.51 4.44 4.39 2tliA1 PRO 208 HB2 0.05 0.15 -0.28 -0.04 2.28 2.17 2tliA1 PRO 208 HB3 0.06 -0.07 0.06 -0.04 2.02 2.03 2tliA1 PRO 208 HG2 0.00 0.16 0.05 -0.04 2.03 2.20 2tliA1 PRO 208 HG3 -0.01 0.07 0.09 -0.04 2.03 2.15 2tliA1 PRO 208 HD2 -0.06 0.09 0.04 -0.04 3.68 3.71 2tliA1 PRO 208 HD3 -0.13 0.25 -0.45 -0.04 3.65 3.28 2tliA1 ALA 209 H 0.00 0.11 -0.33 -0.55 8.40 7.64 2tliA1 ALA 209 HA 0.04 0.20 0.30 -0.75 4.34 4.11 2tliA1 ALA 209 HB3 0.03 0.00 0.01 -0.04 1.41 1.42 2tliA1 LYS 210 H -0.13 0.42 -0.38 -0.55 8.42 7.78 2tliA1 LYS 210 HA -0.17 0.04 0.35 -0.75 4.32 3.78 2tliA1 LYS 210 HB2 -0.24 -0.03 0.07 -0.04 1.87 1.64 2tliA1 LYS 210 HB3 -0.29 0.28 0.14 -0.04 1.79 1.88 2tliA1 LYS 210 HG2 -1.65 -0.02 -0.20 -0.04 1.46 -0.45 2tliA1 LYS 210 HG3 -0.64 0.01 -0.07 -0.04 1.46 0.72 2tliA1 LYS 210 HD2 -0.23 -0.02 -0.03 -0.04 1.69 1.37 2tliA1 LYS 210 HD3 -0.31 -0.05 -0.10 -0.04 1.68 1.18 2tliA1 LYS 210 HE2 -0.19 0.02 -0.02 -0.04 2.99 2.75 2tliA1 LYS 210 HE3 -0.13 -0.02 -0.02 -0.04 2.99 2.78 2tliA1 TYR 211 H -0.11 0.28 -0.23 -0.55 8.29 7.69 2tliA1 TYR 211 HA 0.01 0.21 0.92 -0.75 4.56 4.95 2tliA1 TYR 211 HB2 0.00 -0.03 0.10 -0.04 3.06 3.09 2tliA1 TYR 211 HB3 0.00 0.02 0.20 -0.04 2.98 3.16 2tliA1 TYR 211 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.00 2tliA1 TYR 211 HE2 0.02 -0.05 -0.22 -0.04 6.85 6.56 2tliA1 GLY 212 H 0.02 0.55 -0.34 -0.55 8.43 8.12 2tliA1 GLY 212 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 2tliA1 GLY 212 HA3 0.06 0.06 0.48 -0.51 4.01 4.10 2tliA1 ASP 213 H 0.08 0.31 -0.17 -0.55 8.40 8.08 2tliA1 ASP 213 HA 0.07 0.11 0.64 -0.75 4.63 4.70 2tliA1 ASP 213 HB2 0.09 -0.05 0.01 -0.04 2.71 2.72 2tliA1 ASP 213 HB3 0.09 0.11 0.10 -0.04 2.70 2.95 2tliA1 PRO 214 HA 0.12 0.07 0.31 -0.51 4.44 4.42 2tliA1 PRO 214 HB2 0.14 -0.02 -0.22 -0.04 2.28 2.14 2tliA1 PRO 214 HB3 0.11 0.33 -0.12 -0.04 2.02 2.30 2tliA1 PRO 214 HG2 0.14 -0.07 -0.02 -0.04 2.03 2.04 2tliA1 PRO 214 HG3 0.13 -0.08 -0.05 -0.04 2.03 1.99 2tliA1 PRO 214 HD2 0.10 0.23 0.20 -0.04 3.68 4.16 2tliA1 PRO 214 HD3 0.09 0.18 0.17 -0.04 3.65 4.05 2tliA1 ASP 215 H 0.20 0.15 0.10 -0.55 8.40 8.30 2tliA1 ASP 215 HA 0.14 0.26 0.77 -0.75 4.63 5.04 2tliA1 ASP 215 HB2 0.18 0.06 0.16 -0.04 2.71 3.07 2tliA1 ASP 215 HB3 0.12 -0.07 -0.08 -0.04 2.70 2.63 2tliA1 HIS 216 H 0.22 0.17 -0.04 -0.55 8.41 8.21 2tliA1 HIS 216 HA 0.15 0.29 0.68 -0.75 4.63 5.00 2tliA1 HIS 216 HB2 -0.04 0.13 -0.25 -0.04 3.26 3.06 2tliA1 HIS 216 HB3 -0.10 -0.12 -0.07 -0.04 3.20 2.87 2tliA1 HIS 216 HD2 -0.20 0.29 0.07 -0.04 6.97 7.09 2tliA1 HIS 216 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 2tliA1 TYR 217 H -0.41 0.76 0.25 -0.55 8.29 8.34 2tliA1 TYR 217 HA 0.10 -0.01 0.21 -0.75 4.56 4.11 2tliA1 TYR 217 HB2 -0.03 0.13 0.00 -0.04 3.06 3.13 2tliA1 TYR 217 HB3 -0.06 0.07 0.13 -0.04 2.98 3.09 2tliA1 TYR 217 HD2 0.19 0.03 -0.02 -0.04 7.15 7.31 2tliA1 TYR 217 HE2 -0.13 -0.03 0.03 -0.04 6.85 6.67 2tliA1 SER 218 H 0.59 0.11 -0.20 -0.55 8.46 8.41 2tliA1 SER 218 HA 0.03 0.10 0.42 -0.75 4.49 4.28 2tliA1 SER 218 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 2tliA1 SER 218 HB3 0.16 0.01 0.08 -0.04 3.93 4.15 2tliA1 LYS 219 H 0.12 0.46 -0.41 -0.55 8.42 8.02 2tliA1 LYS 219 HA 0.03 0.19 0.80 -0.75 4.32 4.58 2tliA1 LYS 219 HB2 0.12 -0.07 0.06 -0.04 1.87 1.94 2tliA1 LYS 219 HB3 0.08 0.00 0.13 -0.04 1.79 1.95 2tliA1 LYS 219 HG2 0.03 0.08 -0.10 -0.04 1.46 1.42 2tliA1 LYS 219 HG3 0.03 -0.09 -0.20 -0.04 1.46 1.16 2tliA1 LYS 219 HD2 0.15 -0.13 -0.03 -0.04 1.69 1.64 2tliA1 LYS 219 HD3 0.09 0.04 -0.03 -0.04 1.68 1.74 2tliA1 LYS 219 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 2tliA1 LYS 219 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 2tliA1 ARG 220 H -0.08 0.42 -0.27 -0.55 8.46 7.97 2tliA1 ARG 220 HA 0.06 -0.03 0.40 -0.75 4.34 4.01 2tliA1 ARG 220 HB2 -0.08 -0.04 0.04 -0.04 1.90 1.78 2tliA1 ARG 220 HB3 -0.18 0.00 0.12 -0.04 1.80 1.70 2tliA1 ARG 220 HG2 -0.26 0.03 -0.04 -0.04 1.67 1.36 2tliA1 ARG 220 HG3 -0.22 -0.00 -0.42 -0.04 1.67 0.99 2tliA1 ARG 220 HD2 -0.57 -0.09 0.00 -0.04 3.22 2.52 2tliA1 ARG 220 HD3 -1.39 0.12 0.09 -0.04 3.22 2.00 2tliA1 TYR 221 H 0.15 0.06 0.18 -0.55 8.29 8.13 2tliA1 TYR 221 HA -0.02 0.08 0.48 -0.75 4.56 4.35 2tliA1 TYR 221 HB2 0.02 0.09 0.09 -0.04 3.06 3.22 2tliA1 TYR 221 HB3 0.01 -0.04 0.16 -0.04 2.98 3.07 2tliA1 TYR 221 HD2 0.00 0.10 -0.17 -0.04 7.15 7.04 2tliA1 TYR 221 HE2 0.00 0.08 -0.20 -0.04 6.85 6.70 2tliA1 THR 222 H -0.50 0.10 0.18 -0.55 8.28 7.51 2tliA1 THR 222 HA -0.29 0.25 0.96 -0.75 4.39 4.56 2tliA1 THR 222 HB -0.18 -0.00 0.15 -0.04 4.32 4.25 2tliA1 THR 222 HG23 -0.15 0.06 -0.11 -0.04 1.22 0.98 2tliA1 GLY 223 H -1.71 -0.03 -0.02 -0.55 8.43 6.12 2tliA1 GLY 223 HA2 -0.21 0.19 0.70 -0.51 4.01 4.18 2tliA1 GLY 223 HA3 -0.26 -0.08 0.38 -0.51 4.01 3.54 2tliA1 THR 224 H 0.08 0.07 0.18 -0.55 8.28 8.06 2tliA1 THR 224 HA 0.05 0.24 0.79 -0.75 4.39 4.72 2tliA1 THR 224 HB 0.04 0.01 0.09 -0.04 4.32 4.41 2tliA1 THR 224 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 2tliA1 GLN 225 H 0.28 0.03 0.04 -0.55 8.47 8.28 2tliA1 GLN 225 HA 0.07 0.12 0.42 -0.75 4.36 4.21 2tliA1 GLN 225 HB2 0.01 0.00 0.04 -0.04 2.15 2.17 2tliA1 GLN 225 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2tliA1 GLN 225 HG2 0.11 -0.08 0.09 -0.04 2.40 2.48 2tliA1 GLN 225 HG3 0.04 0.09 0.05 -0.04 2.39 2.53 2tliA1 GLN 225 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 2tliA1 GLN 225 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 2tliA1 ASP 226 H 0.05 0.21 0.19 -0.55 8.40 8.30 2tliA1 ASP 226 HA 0.08 0.12 0.39 -0.75 4.63 4.47 2tliA1 ASP 226 HB2 0.02 0.09 -0.07 -0.04 2.71 2.71 2tliA1 ASP 226 HB3 0.02 0.03 -0.09 -0.04 2.70 2.62 2tliA1 ASN 227 H 0.05 0.13 -0.09 -0.55 8.53 8.08 2tliA1 ASN 227 HA 0.03 0.10 0.32 -0.75 4.76 4.45 2tliA1 ASN 227 HB2 -0.08 -0.01 -0.36 -0.04 2.88 2.39 2tliA1 ASN 227 HB3 -0.07 0.10 0.33 -0.04 2.79 3.12 2tliA1 ASN 227 HD21 0.13 0.02 0.02 -0.04 7.03 7.16 2tliA1 ASN 227 HD22 0.14 -0.04 -0.07 -0.04 7.74 7.73 2tliA1 GLY 228 H 0.09 0.32 -0.46 -0.55 8.43 7.84 2tliA1 GLY 228 HA2 0.08 0.29 0.29 -0.51 4.01 4.16 2tliA1 GLY 228 HA3 0.02 -0.05 0.67 -0.51 4.01 4.14 2tliA1 GLY 229 H 0.13 0.38 -0.18 -0.55 8.43 8.20 2tliA1 GLY 229 HA2 0.05 -0.06 0.25 -0.51 4.01 3.74 2tliA1 GLY 229 HA3 0.27 0.10 0.37 -0.51 4.01 4.23 2tliA1 VAL 230 H -0.05 0.63 -0.02 -0.55 8.24 8.25 2tliA1 VAL 230 HA -0.04 0.08 0.09 -0.75 4.13 3.50 2tliA1 VAL 230 HB -0.36 0.10 -0.39 -0.04 2.12 1.43 2tliA1 VAL 230 HG13 -0.30 0.08 -0.22 -0.04 0.97 0.49 2tliA1 VAL 230 HG23 -0.65 0.03 -0.13 -0.04 0.95 0.17 2tliA1 HIS 231 H 0.05 0.07 -0.17 -0.55 8.41 7.81 2tliA1 HIS 231 HA 0.09 0.19 0.61 -0.75 4.63 4.77 2tliA1 HIS 231 HB2 0.02 -0.03 -0.03 -0.04 3.26 3.19 2tliA1 HIS 231 HB3 0.04 0.06 0.03 -0.04 3.20 3.29 2tliA1 HIS 231 HD2 0.13 0.02 -0.04 -0.04 6.97 7.04 2tliA1 HIS 231 HE1 0.19 0.02 -0.04 -0.04 7.75 7.87 2tliA1 ILE 232 H 0.08 0.06 -0.43 -0.55 8.25 7.41 2tliA1 ILE 232 HA 0.08 0.20 0.69 -0.75 4.18 4.40 2tliA1 ILE 232 HB 0.03 -0.02 0.22 -0.04 1.89 2.08 2tliA1 ILE 232 HG12 -0.04 0.13 -0.03 -0.04 1.49 1.50 2tliA1 ILE 232 HG13 0.00 -0.16 -0.11 -0.04 1.21 0.91 2tliA1 ILE 232 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 2tliA1 ILE 232 HD13 -0.35 -0.00 -0.03 -0.04 0.88 0.46 2tliA1 ASN 233 H 0.12 0.77 0.21 -0.55 8.53 9.09 2tliA1 ASN 233 HA 0.19 0.04 0.25 -0.75 4.76 4.49 2tliA1 ASN 233 HB2 0.17 0.21 0.12 -0.04 2.88 3.33 2tliA1 ASN 233 HB3 0.33 -0.06 0.09 -0.04 2.79 3.11 2tliA1 ASN 233 HD21 0.06 0.48 0.19 -0.04 7.03 7.72 2tliA1 ASN 233 HD22 0.04 0.05 0.07 -0.04 7.74 7.87 2tliA1 SER 234 H 0.13 0.19 -0.71 -0.55 8.46 7.52 2tliA1 SER 234 HA 0.13 0.05 0.31 -0.75 4.49 4.22 2tliA1 SER 234 HB2 0.10 -0.11 -0.03 -0.04 3.95 3.87 2tliA1 SER 234 HB3 0.10 0.18 0.13 -0.04 3.93 4.31 2tliA1 GLY 235 H 0.11 0.51 -0.32 -0.55 8.43 8.19 2tliA1 GLY 235 HA2 0.06 -0.05 0.25 -0.51 4.01 3.76 2tliA1 GLY 235 HA3 0.08 0.19 0.28 -0.51 4.01 4.05 2tliA1 ILE 236 H 0.12 0.30 -0.39 -0.55 8.25 7.73 2tliA1 ILE 236 HA 0.07 0.05 0.24 -0.75 4.18 3.78 2tliA1 ILE 236 HB 0.17 0.10 0.04 -0.04 1.89 2.16 2tliA1 ILE 236 HG12 0.18 -0.12 -0.45 -0.04 1.49 1.07 2tliA1 ILE 236 HG13 0.17 0.06 -0.18 -0.04 1.21 1.22 2tliA1 ILE 236 HG23 0.18 -0.01 -0.22 -0.04 0.93 0.83 2tliA1 ILE 236 HD13 0.32 -0.01 -0.10 -0.04 0.88 1.05 2tliA1 ILE 237 H -0.09 0.26 -0.15 -0.55 8.25 7.72 2tliA1 ILE 237 HA -0.17 0.06 0.55 -0.75 4.18 3.87 2tliA1 ILE 237 HB -0.07 0.10 0.08 -0.04 1.89 1.96 2tliA1 ILE 237 HG12 -0.63 0.04 -0.01 -0.04 1.49 0.85 2tliA1 ILE 237 HG13 -0.42 -0.01 -0.08 -0.04 1.21 0.66 2tliA1 ILE 237 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.84 2tliA1 ILE 237 HD13 -0.56 -0.01 -0.09 -0.04 0.88 0.17 2tliA1 ASN 238 H -0.02 0.61 -0.08 -0.55 8.53 8.49 2tliA1 ASN 238 HA -0.03 -0.01 0.38 -0.75 4.76 4.33 2tliA1 ASN 238 HB2 0.02 0.11 0.07 -0.04 2.88 3.04 2tliA1 ASN 238 HB3 0.04 -0.07 -0.05 -0.04 2.79 2.67 2tliA1 ASN 238 HD21 0.10 -0.03 -0.17 -0.04 7.03 6.89 2tliA1 ASN 238 HD22 0.08 0.02 -0.23 -0.04 7.74 7.57 2tliA1 LYS 239 H -0.04 0.61 -0.14 -0.55 8.42 8.29 2tliA1 LYS 239 HA -0.10 0.22 0.62 -0.75 4.32 4.30 2tliA1 LYS 239 HB2 -0.08 -0.01 0.16 -0.04 1.87 1.90 2tliA1 LYS 239 HB3 -0.07 0.10 0.16 -0.04 1.79 1.95 2tliA1 LYS 239 HG2 -0.40 0.07 0.01 -0.04 1.46 1.10 2tliA1 LYS 239 HG3 -0.26 -0.07 -0.19 -0.04 1.46 0.90 2tliA1 LYS 239 HD2 -0.24 0.08 0.09 -0.04 1.69 1.58 2tliA1 LYS 239 HD3 -0.25 -0.10 0.01 -0.04 1.68 1.30 2tliA1 LYS 239 HE2 -1.33 -0.04 0.00 -0.04 2.99 1.58 2tliA1 LYS 239 HE3 -0.34 -0.06 -0.03 -0.04 2.99 2.52 2tliA1 ALA 240 H -0.15 0.39 -0.23 -0.55 8.40 7.86 2tliA1 ALA 240 HA -0.22 0.06 0.34 -0.75 4.34 3.76 2tliA1 ALA 240 HB3 -0.55 0.02 -0.00 -0.04 1.41 0.83 2tliA1 ALA 241 H -0.17 0.54 -0.21 -0.55 8.40 8.01 2tliA1 ALA 241 HA -0.18 0.01 0.46 -0.75 4.34 3.88 2tliA1 ALA 241 HB3 -0.28 0.02 0.07 -0.04 1.41 1.18 2tliA1 TYR 242 H -0.06 0.65 -0.16 -0.55 8.29 8.16 2tliA1 TYR 242 HA -0.87 -0.07 0.34 -0.75 4.56 3.21 2tliA1 TYR 242 HB2 -0.37 -0.09 -0.05 -0.04 3.06 2.51 2tliA1 TYR 242 HB3 -0.32 0.24 0.15 -0.04 2.98 3.01 2tliA1 TYR 242 HD2 -1.16 0.02 -0.11 -0.04 7.15 5.85 2tliA1 TYR 242 HE2 -0.58 0.00 -0.03 -0.04 6.85 6.21 2tliA1 LEU 243 H -0.15 0.63 -0.22 -0.55 8.37 8.08 2tliA1 LEU 243 HA -0.36 0.08 0.43 -0.75 4.35 3.74 2tliA1 LEU 243 HB2 -0.14 0.12 0.10 -0.04 1.64 1.68 2tliA1 LEU 243 HB3 -0.11 -0.06 -0.10 -0.04 1.64 1.33 2tliA1 LEU 243 HG -0.06 0.10 -0.03 -0.04 1.64 1.62 2tliA1 LEU 243 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2tliA1 LEU 243 HD23 -0.05 0.02 -0.28 -0.04 0.89 0.54 2tliA1 ILE 244 H -0.18 0.54 -0.18 -0.55 8.25 7.88 2tliA1 ILE 244 HA -0.09 0.07 0.21 -0.75 4.18 3.62 2tliA1 ILE 244 HB -0.05 0.06 0.13 -0.04 1.89 1.99 2tliA1 ILE 244 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 2tliA1 ILE 244 HG13 -0.10 0.31 0.11 -0.04 1.21 1.48 2tliA1 ILE 244 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.75 2tliA1 ILE 244 HD13 0.18 -0.03 -0.04 -0.04 0.88 0.95 2tliA1 SER 245 H -0.26 0.50 -0.28 -0.55 8.46 7.88 2tliA1 SER 245 HA -0.10 -0.01 0.41 -0.75 4.49 4.03 2tliA1 SER 245 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 2tliA1 SER 245 HB3 -0.49 0.12 0.07 -0.04 3.93 3.60 2tliA1 GLN 246 H -0.65 0.78 0.05 -0.55 8.47 8.11 2tliA1 GLN 246 HA -0.28 0.03 0.71 -0.75 4.36 4.07 2tliA1 GLN 246 HB2 -1.39 0.19 0.07 -0.04 2.15 0.97 2tliA1 GLN 246 HB3 -0.54 -0.05 0.09 -0.04 2.02 1.49 2tliA1 GLN 246 HG2 -1.27 0.00 0.03 -0.04 2.40 1.12 2tliA1 GLN 246 HG3 -1.17 -0.06 -0.00 -0.04 2.39 1.12 2tliA1 GLN 246 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 2tliA1 GLN 246 HE22 -0.07 0.02 0.01 -0.04 7.69 7.61 2tliA1 GLY 247 H -0.34 0.54 0.01 -0.55 8.43 8.10 2tliA1 GLY 247 HA2 -0.14 0.09 0.20 -0.51 4.01 3.64 2tliA1 GLY 247 HA3 -0.14 -0.12 0.54 -0.51 4.01 3.78 2tliA1 GLY 248 H -0.06 0.50 0.39 -0.55 8.43 8.71 2tliA1 GLY 248 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.78 2tliA1 GLY 248 HA3 -0.03 0.19 0.75 -0.51 4.01 4.41 2tliA1 THR 249 H 0.01 0.20 0.15 -0.55 8.28 8.10 2tliA1 THR 249 HA 0.04 0.42 0.96 -0.75 4.39 5.05 2tliA1 THR 249 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 2tliA1 THR 249 HG23 0.01 -0.02 -0.40 -0.04 1.22 0.77 2tliA1 HIS 250 H 0.12 0.71 0.16 -0.55 8.41 8.86 2tliA1 HIS 250 HA -0.07 0.13 1.00 -0.75 4.63 4.93 2tliA1 HIS 250 HB2 0.02 0.01 -0.25 -0.04 3.26 2.99 2tliA1 HIS 250 HB3 0.08 0.06 0.07 -0.04 3.20 3.35 2tliA1 HIS 250 HD2 0.24 0.10 -0.22 -0.04 6.97 7.04 2tliA1 HIS 250 HE1 -0.04 -0.10 0.03 -0.04 7.75 7.60 2tliA1 TYR 251 H -0.57 0.16 0.13 -0.55 8.29 7.46 2tliA1 TYR 251 HA -0.15 -0.01 0.37 -0.75 4.56 4.02 2tliA1 TYR 251 HB2 -0.12 0.24 -0.01 -0.04 3.06 3.14 2tliA1 TYR 251 HB3 -0.13 -0.02 0.23 -0.04 2.98 3.02 2tliA1 TYR 251 HD2 -0.40 0.09 -0.02 -0.04 7.15 6.78 2tliA1 TYR 251 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.74 2tliA1 GLY 252 H -0.02 0.03 -0.43 -0.55 8.43 7.46 2tliA1 GLY 252 HA2 0.01 -0.04 0.18 -0.51 4.01 3.64 2tliA1 GLY 252 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 2tliA1 VAL 253 H 0.07 0.58 -0.39 -0.55 8.24 7.96 2tliA1 VAL 253 HA 0.04 0.13 0.84 -0.75 4.13 4.39 2tliA1 VAL 253 HB 0.11 0.06 0.13 -0.04 2.12 2.38 2tliA1 VAL 253 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.85 2tliA1 VAL 253 HG23 0.08 0.05 -0.13 -0.04 0.95 0.90 2tliA1 SER 254 H 0.02 0.15 0.19 -0.55 8.46 8.28 2tliA1 SER 254 HA 0.02 0.17 0.69 -0.75 4.49 4.61 2tliA1 SER 254 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 2tliA1 SER 254 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.83 2tliA1 VAL 255 H -0.01 0.62 0.33 -0.55 8.24 8.63 2tliA1 VAL 255 HA -0.01 0.12 0.86 -0.75 4.13 4.34 2tliA1 VAL 255 HB -0.06 -0.04 0.05 -0.04 2.12 2.04 2tliA1 VAL 255 HG13 -0.06 0.00 -0.29 -0.04 0.97 0.59 2tliA1 VAL 255 HG23 -0.00 -0.00 -0.39 -0.04 0.95 0.51 2tliA1 VAL 256 H -0.03 0.14 0.08 -0.55 8.24 7.89 2tliA1 VAL 256 HA -0.05 0.06 0.83 -0.75 4.13 4.22 2tliA1 VAL 256 HB -0.03 -0.03 0.10 -0.04 2.12 2.12 2tliA1 VAL 256 HG13 -0.04 0.05 -0.13 -0.04 0.97 0.80 2tliA1 VAL 256 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 2tliA1 GLY 257 H -0.09 0.11 0.03 -0.55 8.43 7.93 2tliA1 GLY 257 HA2 -0.13 0.25 0.15 -0.51 4.01 3.78 2tliA1 GLY 257 HA3 -0.14 0.05 -0.19 -0.51 4.01 3.23 2tliA1 ILE 258 H -0.09 0.66 0.41 -0.55 8.25 8.67 2tliA1 ILE 258 HA -0.08 0.16 0.92 -0.75 4.18 4.42 2tliA1 ILE 258 HB -0.12 -0.10 0.12 -0.04 1.89 1.75 2tliA1 ILE 258 HG12 -0.05 0.20 0.05 -0.04 1.49 1.65 2tliA1 ILE 258 HG13 -0.05 0.05 -0.21 -0.04 1.21 0.96 2tliA1 ILE 258 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 2tliA1 ILE 258 HD13 -0.06 -0.04 -0.11 -0.04 0.88 0.63 2tliA1 GLY 259 H -0.09 0.41 0.35 -0.55 8.43 8.56 2tliA1 GLY 259 HA2 -0.05 0.15 0.41 -0.51 4.01 4.00 2tliA1 GLY 259 HA3 -0.04 0.11 0.48 -0.51 4.01 4.04 2tliA1 ARG 260 H -0.04 0.19 0.17 -0.55 8.46 8.23 2tliA1 ARG 260 HA 0.03 0.07 -0.09 -0.75 4.34 3.60 2tliA1 ARG 260 HB2 -0.13 0.01 0.10 -0.04 1.90 1.85 2tliA1 ARG 260 HB3 -0.14 0.04 -0.10 -0.04 1.80 1.56 2tliA1 ARG 260 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.55 2tliA1 ARG 260 HG3 -0.08 -0.00 0.02 -0.04 1.67 1.56 2tliA1 ARG 260 HD2 -1.32 0.00 -0.06 -0.04 3.22 1.80 2tliA1 ARG 260 HD3 -1.50 0.03 -0.05 -0.04 3.22 1.65 2tliA1 ASP 261 H -0.00 0.10 0.05 -0.55 8.40 8.00 2tliA1 ASP 261 HA 0.06 0.11 0.52 -0.75 4.63 4.57 2tliA1 ASP 261 HB2 0.02 -0.01 0.10 -0.04 2.71 2.77 2tliA1 ASP 261 HB3 0.04 0.09 -0.04 -0.04 2.70 2.74 2tliA1 LYS 262 H 0.03 0.22 -0.16 -0.55 8.42 7.96 2tliA1 LYS 262 HA 0.18 0.08 0.57 -0.75 4.32 4.40 2tliA1 LYS 262 HB2 -0.03 0.14 -0.07 -0.04 1.87 1.87 2tliA1 LYS 262 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.64 2tliA1 LYS 262 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 2tliA1 LYS 262 HG3 0.00 -0.08 0.01 -0.04 1.46 1.35 2tliA1 LYS 262 HD2 -0.13 0.28 0.09 -0.04 1.69 1.89 2tliA1 LYS 262 HD3 -0.40 -0.07 0.02 -0.04 1.68 1.19 2tliA1 LYS 262 HE2 -0.12 0.00 0.02 -0.04 2.99 2.85 2tliA1 LYS 262 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 2tliA1 LEU 263 H 0.06 0.41 -0.22 -0.55 8.37 8.07 2tliA1 LEU 263 HA 0.17 0.04 0.46 -0.75 4.35 4.27 2tliA1 LEU 263 HB2 0.03 0.02 -0.03 -0.04 1.64 1.62 2tliA1 LEU 263 HB3 0.04 0.09 0.07 -0.04 1.64 1.81 2tliA1 LEU 263 HG -0.11 -0.01 -0.42 -0.04 1.64 1.05 2tliA1 LEU 263 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.76 2tliA1 LEU 263 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 2tliA1 GLY 264 H 0.12 0.59 -0.17 -0.55 8.43 8.42 2tliA1 GLY 264 HA2 0.16 -0.04 0.36 -0.51 4.01 3.98 2tliA1 GLY 264 HA3 0.31 0.09 0.28 -0.51 4.01 4.18 2tliA1 LYS 265 H 0.25 0.38 -0.20 -0.55 8.42 8.30 2tliA1 LYS 265 HA 0.35 0.06 0.27 -0.75 4.32 4.24 2tliA1 LYS 265 HB2 0.25 0.01 0.18 -0.04 1.87 2.27 2tliA1 LYS 265 HB3 0.18 -0.01 -0.03 -0.04 1.79 1.90 2tliA1 LYS 265 HG2 0.12 0.04 0.03 -0.04 1.46 1.61 2tliA1 LYS 265 HG3 0.14 0.06 0.06 -0.04 1.46 1.67 2tliA1 LYS 265 HD2 0.21 -0.05 -0.01 -0.04 1.69 1.80 2tliA1 LYS 265 HD3 0.09 0.01 -0.00 -0.04 1.68 1.75 2tliA1 LYS 265 HE2 0.07 -0.05 -0.07 -0.04 2.99 2.89 2tliA1 LYS 265 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.97 2tliA1 ILE 266 H 0.28 0.67 -0.13 -0.55 8.25 8.52 2tliA1 ILE 266 HA 0.18 0.03 0.39 -0.75 4.18 4.02 2tliA1 ILE 266 HB 0.30 0.09 0.12 -0.04 1.89 2.36 2tliA1 ILE 266 HG12 0.25 -0.07 -0.06 -0.04 1.49 1.57 2tliA1 ILE 266 HG13 0.33 0.04 0.04 -0.04 1.21 1.58 2tliA1 ILE 266 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.76 2tliA1 ILE 266 HD13 0.18 -0.02 -0.09 -0.04 0.88 0.91 2tliA1 PHE 267 H 0.51 0.63 -0.11 -0.55 8.34 8.83 2tliA1 PHE 267 HA 0.16 0.01 0.52 -0.75 4.62 4.56 2tliA1 PHE 267 HB2 0.08 0.16 0.07 -0.04 3.15 3.42 2tliA1 PHE 267 HB3 0.24 -0.04 -0.09 -0.04 3.06 3.13 2tliA1 PHE 267 HD2 0.10 0.08 -0.00 -0.04 7.28 7.42 2tliA1 PHE 267 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.35 2tliA1 PHE 267 HZ 0.12 -0.00 -0.08 -0.04 7.32 7.31 2tliA1 TYR 268 H 0.54 0.61 -0.17 -0.55 8.29 8.72 2tliA1 TYR 268 HA 0.07 -0.01 0.47 -0.75 4.56 4.34 2tliA1 TYR 268 HB2 -0.17 0.00 0.10 -0.04 3.06 2.94 2tliA1 TYR 268 HB3 0.06 0.09 0.13 -0.04 2.98 3.21 2tliA1 TYR 268 HD2 -0.29 -0.02 -0.11 -0.04 7.15 6.68 2tliA1 TYR 268 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.66 2tliA1 ARG 269 H 0.23 0.53 -0.19 -0.55 8.46 8.48 2tliA1 ARG 269 HA -0.02 0.06 0.33 -0.75 4.34 3.95 2tliA1 ARG 269 HB2 0.12 0.06 0.11 -0.04 1.90 2.16 2tliA1 ARG 269 HB3 0.11 0.07 0.17 -0.04 1.80 2.11 2tliA1 ARG 269 HG2 0.12 -0.05 -0.18 -0.04 1.67 1.51 2tliA1 ARG 269 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 2tliA1 ARG 269 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 2tliA1 ARG 269 HD3 0.07 0.05 0.04 -0.04 3.22 3.34 2tliA1 ALA 270 H 0.05 0.52 -0.15 -0.55 8.40 8.28 2tliA1 ALA 270 HA 0.19 -0.01 0.34 -0.75 4.34 4.10 2tliA1 ALA 270 HB3 -0.09 0.00 0.02 -0.04 1.41 1.31 2tliA1 LEU 271 H 0.00 0.69 -0.20 -0.55 8.37 8.31 2tliA1 LEU 271 HA -0.01 -0.08 0.29 -0.75 4.35 3.80 2tliA1 LEU 271 HB2 0.09 -0.03 0.10 -0.04 1.64 1.76 2tliA1 LEU 271 HB3 -0.17 0.15 0.17 -0.04 1.64 1.75 2tliA1 LEU 271 HG -0.12 0.00 -0.20 -0.04 1.64 1.28 2tliA1 LEU 271 HD13 0.04 -0.04 0.02 -0.04 0.93 0.91 2tliA1 LEU 271 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.63 2tliA1 THR 272 H -0.29 0.59 -0.11 -0.55 8.28 7.91 2tliA1 THR 272 HA -0.20 0.09 0.58 -0.75 4.39 4.12 2tliA1 THR 272 HB -0.26 -0.01 0.12 -0.04 4.32 4.13 2tliA1 THR 272 HG23 -0.75 -0.01 -0.03 -0.04 1.22 0.39 2tliA1 GLN 273 H -0.20 0.17 -0.27 -0.55 8.47 7.62 2tliA1 GLN 273 HA -0.26 0.22 1.04 -0.75 4.36 4.60 2tliA1 GLN 273 HB2 -0.56 0.18 0.08 -0.04 2.15 1.81 2tliA1 GLN 273 HB3 -0.89 -0.09 -0.03 -0.04 2.02 0.97 2tliA1 GLN 273 HG2 -0.21 -0.02 -0.40 -0.04 2.40 1.73 2tliA1 GLN 273 HG3 -0.21 -0.07 -0.05 -0.04 2.39 2.02 2tliA1 GLN 273 HE21 -0.09 -0.05 0.00 -0.04 6.97 6.79 2tliA1 GLN 273 HE22 -0.10 0.01 -0.05 -0.04 7.69 7.51 2tliA1 TYR 274 H -0.09 0.34 0.22 -0.55 8.29 8.21 2tliA1 TYR 274 HA -0.04 0.20 0.89 -0.75 4.56 4.86 2tliA1 TYR 274 HB2 -0.06 0.01 0.12 -0.04 3.06 3.09 2tliA1 TYR 274 HB3 -0.05 -0.10 0.02 -0.04 2.98 2.81 2tliA1 TYR 274 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 2tliA1 TYR 274 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.63 2tliA1 LEU 275 H 0.02 0.39 0.17 -0.55 8.37 8.41 2tliA1 LEU 275 HA 0.04 -0.04 0.68 -0.75 4.35 4.28 2tliA1 LEU 275 HB2 0.02 0.12 0.12 -0.04 1.64 1.85 2tliA1 LEU 275 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 2tliA1 LEU 275 HG 0.03 0.09 -0.14 -0.04 1.64 1.58 2tliA1 LEU 275 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 2tliA1 LEU 275 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2tliA1 THR 276 H 0.03 -0.04 0.19 -0.55 8.28 7.91 2tliA1 THR 276 HA 0.01 0.40 0.82 -0.75 4.39 4.87 2tliA1 THR 276 HB 0.01 0.06 0.14 -0.04 4.32 4.49 2tliA1 THR 276 HG23 0.02 0.05 -0.19 -0.04 1.22 1.06 2tliA1 PRO 277 HA 0.03 0.13 -0.14 -0.51 4.44 3.95 2tliA1 PRO 277 HB2 0.02 -0.10 0.02 -0.04 2.28 2.18 2tliA1 PRO 277 HB3 0.02 0.10 0.10 -0.04 2.02 2.21 2tliA1 PRO 277 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 2tliA1 PRO 277 HG3 0.01 0.23 0.10 -0.04 2.03 2.33 2tliA1 PRO 277 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 2tliA1 PRO 277 HD3 0.01 0.29 0.25 -0.04 3.65 4.16 2tliA1 THR 278 H 0.02 0.10 -0.29 -0.55 8.28 7.57 2tliA1 THR 278 HA 0.03 0.24 1.06 -0.75 4.39 4.97 2tliA1 THR 278 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 2tliA1 THR 278 HG23 0.01 0.01 -0.10 -0.04 1.22 1.11 2tliA1 SER 279 H 0.04 0.43 -0.26 -0.55 8.46 8.13 2tliA1 SER 279 HA 0.03 -0.01 0.34 -0.75 4.49 4.10 2tliA1 SER 279 HB2 0.06 0.10 0.08 -0.04 3.95 4.15 2tliA1 SER 279 HB3 0.05 -0.01 -0.06 -0.04 3.93 3.87 2tliA1 ASN 280 H 0.04 0.02 0.21 -0.55 8.53 8.25 2tliA1 ASN 280 HA 0.11 0.32 0.92 -0.75 4.76 5.35 2tliA1 ASN 280 HB2 -0.00 -0.09 0.25 -0.04 2.88 2.99 2tliA1 ASN 280 HB3 0.01 0.18 0.06 -0.04 2.79 3.00 2tliA1 ASN 280 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 2tliA1 ASN 280 HD22 -0.00 0.09 0.06 -0.04 7.74 7.86 2tliA1 PHE 281 H 0.12 0.19 0.15 -0.55 8.34 8.25 2tliA1 PHE 281 HA 0.04 0.13 0.38 -0.75 4.62 4.42 2tliA1 PHE 281 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.14 2tliA1 PHE 281 HB3 -0.01 0.05 -0.09 -0.04 3.06 2.97 2tliA1 PHE 281 HD2 0.17 -0.02 -0.08 -0.04 7.28 7.31 2tliA1 PHE 281 HE2 0.17 0.06 -0.01 -0.04 7.38 7.56 2tliA1 PHE 281 HZ 0.12 0.07 -0.09 -0.04 7.32 7.38 2tliA1 SER 282 H 0.04 0.10 -0.10 -0.55 8.46 7.95 2tliA1 SER 282 HA -0.10 0.10 0.58 -0.75 4.49 4.31 2tliA1 SER 282 HB2 -0.08 -0.01 0.10 -0.04 3.95 3.91 2tliA1 SER 282 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 2tliA1 GLN 283 H 0.00 0.03 -0.26 -0.55 8.47 7.70 2tliA1 GLN 283 HA -0.08 0.13 0.52 -0.75 4.36 4.18 2tliA1 GLN 283 HB2 0.01 -0.13 0.17 -0.04 2.15 2.15 2tliA1 GLN 283 HB3 -0.02 0.12 0.07 -0.04 2.02 2.15 2tliA1 GLN 283 HG2 -0.03 0.10 0.01 -0.04 2.40 2.44 2tliA1 GLN 283 HG3 -0.02 -0.09 -0.04 -0.04 2.39 2.19 2tliA1 GLN 283 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 2tliA1 GLN 283 HE22 -0.01 0.05 -0.01 -0.04 7.69 7.68 2tliA1 LEU 284 H 0.00 0.40 -0.19 -0.55 8.37 8.04 2tliA1 LEU 284 HA -0.06 0.05 0.38 -0.75 4.35 3.97 2tliA1 LEU 284 HB2 0.07 0.00 0.02 -0.04 1.64 1.69 2tliA1 LEU 284 HB3 0.01 0.10 0.15 -0.04 1.64 1.86 2tliA1 LEU 284 HG -0.01 0.01 -0.31 -0.04 1.64 1.29 2tliA1 LEU 284 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2tliA1 LEU 284 HD23 0.24 -0.01 -0.06 -0.04 0.89 1.02 2tliA1 ARG 285 H -0.31 0.44 -0.25 -0.55 8.46 7.79 2tliA1 ARG 285 HA -1.28 0.02 0.36 -0.75 4.34 2.69 2tliA1 ARG 285 HB2 -0.86 -0.01 0.06 -0.04 1.90 1.05 2tliA1 ARG 285 HB3 -0.36 0.10 0.12 -0.04 1.80 1.62 2tliA1 ARG 285 HG2 -0.33 -0.04 -0.29 -0.04 1.67 0.97 2tliA1 ARG 285 HG3 -0.63 -0.02 -0.01 -0.04 1.67 0.97 2tliA1 ARG 285 HD2 -0.11 0.22 -0.04 -0.04 3.22 3.24 2tliA1 ARG 285 HD3 -0.16 0.05 -0.06 -0.04 3.22 3.01 2tliA1 ALA 286 H -0.21 0.41 -0.14 -0.55 8.40 7.91 2tliA1 ALA 286 HA -0.18 0.02 0.44 -0.75 4.34 3.87 2tliA1 ALA 286 HB3 -0.13 0.02 0.09 -0.04 1.41 1.35 2tliA1 ALA 287 H -0.17 0.60 -0.23 -0.55 8.40 8.05 2tliA1 ALA 287 HA -0.28 0.04 0.43 -0.75 4.34 3.77 2tliA1 ALA 287 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 2tliA1 ALA 288 H -0.24 0.72 -0.06 -0.55 8.40 8.28 2tliA1 ALA 288 HA -0.17 0.04 0.44 -0.75 4.34 3.90 2tliA1 ALA 288 HB3 -0.19 0.00 0.06 -0.04 1.41 1.24 2tliA1 VAL 289 H -0.18 0.65 -0.11 -0.55 8.24 8.06 2tliA1 VAL 289 HA -0.03 0.00 0.45 -0.75 4.13 3.80 2tliA1 VAL 289 HB -0.12 0.08 0.14 -0.04 2.12 2.18 2tliA1 VAL 289 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.77 2tliA1 VAL 289 HG23 -0.08 0.05 -0.01 -0.04 0.95 0.86 2tliA1 GLN 290 H -0.19 0.67 -0.09 -0.55 8.47 8.31 2tliA1 GLN 290 HA -0.13 -0.03 0.50 -0.75 4.36 3.94 2tliA1 GLN 290 HB2 -0.32 0.01 0.12 -0.04 2.15 1.92 2tliA1 GLN 290 HB3 -0.63 0.11 0.12 -0.04 2.02 1.58 2tliA1 GLN 290 HG2 -0.71 0.02 -0.04 -0.04 2.40 1.63 2tliA1 GLN 290 HG3 -0.30 -0.02 -0.19 -0.04 2.39 1.84 2tliA1 GLN 290 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 2tliA1 GLN 290 HE22 -0.03 -0.02 0.03 -0.04 7.69 7.63 2tliA1 SER 291 H -0.08 0.58 -0.20 -0.55 8.46 8.21 2tliA1 SER 291 HA 0.15 0.04 0.42 -0.75 4.49 4.36 2tliA1 SER 291 HB2 0.04 0.04 0.14 -0.04 3.95 4.13 2tliA1 SER 291 HB3 0.10 -0.04 0.05 -0.04 3.93 4.00 2tliA1 ALA 292 H 0.04 0.66 -0.07 -0.55 8.40 8.47 2tliA1 ALA 292 HA 0.22 0.01 0.44 -0.75 4.34 4.26 2tliA1 ALA 292 HB3 0.13 0.00 -0.03 -0.04 1.41 1.47 2tliA1 THR 293 H 0.02 0.63 -0.24 -0.55 8.28 8.15 2tliA1 THR 293 HA 0.04 -0.02 0.26 -0.75 4.39 3.92 2tliA1 THR 293 HB -0.03 0.21 0.18 -0.04 4.32 4.64 2tliA1 THR 293 HG23 -0.01 -0.05 -0.13 -0.04 1.22 1.00 2tliA1 ASP 294 H 0.01 0.67 -0.05 -0.55 8.40 8.48 2tliA1 ASP 294 HA -0.00 -0.03 0.34 -0.75 4.63 4.18 2tliA1 ASP 294 HB2 0.03 0.14 0.12 -0.04 2.71 2.96 2tliA1 ASP 294 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.60 2tliA1 LEU 295 H -0.11 0.41 -0.34 -0.55 8.37 7.78 2tliA1 LEU 295 HA -0.24 0.10 0.67 -0.75 4.35 4.12 2tliA1 LEU 295 HB2 -0.61 0.02 0.09 -0.04 1.64 1.10 2tliA1 LEU 295 HB3 -1.08 -0.07 -0.05 -0.04 1.64 0.40 2tliA1 LEU 295 HG -0.09 0.07 0.00 -0.04 1.64 1.58 2tliA1 LEU 295 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 2tliA1 LEU 295 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.72 2tliA1 TYR 296 H -0.09 0.64 0.05 -0.55 8.29 8.35 2tliA1 TYR 296 HA 0.02 0.22 1.03 -0.75 4.56 5.07 2tliA1 TYR 296 HB2 0.02 0.01 0.05 -0.04 3.06 3.09 2tliA1 TYR 296 HB3 0.02 -0.14 0.18 -0.04 2.98 3.00 2tliA1 TYR 296 HD2 0.03 0.03 0.04 -0.04 7.15 7.21 2tliA1 TYR 296 HE2 0.04 0.00 -0.03 -0.04 6.85 6.83 2tliA1 GLY 297 H 0.03 0.65 0.09 -0.55 8.43 8.66 2tliA1 GLY 297 HA2 0.02 0.05 0.41 -0.51 4.01 3.99 2tliA1 GLY 297 HA3 0.05 0.13 0.75 -0.51 4.01 4.43 2tliA1 SER 298 H 0.02 0.18 0.16 -0.55 8.46 8.28 2tliA1 SER 298 HA 0.02 0.10 0.36 -0.75 4.49 4.22 2tliA1 SER 298 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 2tliA1 SER 298 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 2tliA1 THR 299 H 0.02 0.06 -0.31 -0.55 8.28 7.51 2tliA1 THR 299 HA 0.01 0.25 0.87 -0.75 4.39 4.77 2tliA1 THR 299 HB 0.01 0.01 0.17 -0.04 4.32 4.47 2tliA1 THR 299 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2tliA1 SER 300 H 0.04 0.41 -0.30 -0.55 8.46 8.07 2tliA1 SER 300 HA 0.03 0.10 0.33 -0.75 4.49 4.19 2tliA1 SER 300 HB2 0.05 -0.17 0.09 -0.04 3.95 3.88 2tliA1 SER 300 HB3 0.10 0.42 0.04 -0.04 3.93 4.45 2tliA1 GLN 301 H -0.01 0.19 0.18 -0.55 8.47 8.29 2tliA1 GLN 301 HA -0.01 0.09 0.51 -0.75 4.36 4.20 2tliA1 GLN 301 HB2 -0.02 0.04 0.14 -0.04 2.15 2.27 2tliA1 GLN 301 HB3 -0.05 0.00 0.14 -0.04 2.02 2.07 2tliA1 GLN 301 HG2 -0.04 0.05 -0.02 -0.04 2.40 2.35 2tliA1 GLN 301 HG3 -0.05 0.03 -0.18 -0.04 2.39 2.15 2tliA1 GLN 301 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2tliA1 GLN 301 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 2tliA1 GLU 302 H -0.06 0.10 -0.15 -0.55 8.60 7.94 2tliA1 GLU 302 HA -0.07 0.11 0.36 -0.75 4.29 3.94 2tliA1 GLU 302 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 2tliA1 GLU 302 HB3 -0.10 0.04 -0.01 -0.04 1.99 1.87 2tliA1 GLU 302 HG2 -1.19 0.06 0.02 -0.04 2.34 1.18 2tliA1 GLU 302 HG3 -0.33 0.03 0.01 -0.04 2.34 2.01 2tliA1 VAL 303 H 0.05 0.16 -0.29 -0.55 8.24 7.61 2tliA1 VAL 303 HA 0.06 0.03 0.41 -0.75 4.13 3.86 2tliA1 VAL 303 HB 0.04 0.12 -0.02 -0.04 2.12 2.22 2tliA1 VAL 303 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 2tliA1 VAL 303 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.78 2tliA1 ALA 304 H 0.02 0.40 -0.25 -0.55 8.40 8.02 2tliA1 ALA 304 HA 0.02 0.01 0.39 -0.75 4.34 4.01 2tliA1 ALA 304 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2tliA1 SER 305 H 0.00 0.61 -0.14 -0.55 8.46 8.39 2tliA1 SER 305 HA 0.00 -0.04 0.43 -0.75 4.49 4.13 2tliA1 SER 305 HB2 -0.01 0.02 0.09 -0.04 3.95 4.00 2tliA1 SER 305 HB3 -0.03 -0.00 0.00 -0.04 3.93 3.86 2tliA1 VAL 306 H 0.05 0.53 -0.14 -0.55 8.24 8.14 2tliA1 VAL 306 HA 0.14 0.00 0.59 -0.75 4.13 4.10 2tliA1 VAL 306 HB 0.09 0.12 0.14 -0.04 2.12 2.43 2tliA1 VAL 306 HG13 0.21 -0.03 -0.21 -0.04 0.97 0.91 2tliA1 VAL 306 HG23 0.12 0.05 0.02 -0.04 0.95 1.09 2tliA1 LYS 307 H 0.07 0.57 -0.13 -0.55 8.42 8.38 2tliA1 LYS 307 HA 0.11 -0.00 0.29 -0.75 4.32 3.97 2tliA1 LYS 307 HB2 0.04 0.11 0.12 -0.04 1.87 2.09 2tliA1 LYS 307 HB3 0.04 -0.06 0.01 -0.04 1.79 1.73 2tliA1 LYS 307 HG2 0.01 -0.06 0.01 -0.04 1.46 1.37 2tliA1 LYS 307 HG3 0.03 0.23 0.08 -0.04 1.46 1.76 2tliA1 LYS 307 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2tliA1 LYS 307 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2tliA1 LYS 307 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2tliA1 LYS 307 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2tliA1 GLN 308 H 0.05 0.58 -0.03 -0.55 8.47 8.52 2tliA1 GLN 308 HA 0.05 -0.01 0.49 -0.75 4.36 4.14 2tliA1 GLN 308 HB2 0.02 0.05 0.17 -0.04 2.15 2.35 2tliA1 GLN 308 HB3 0.02 0.08 -0.01 -0.04 2.02 2.06 2tliA1 GLN 308 HG2 0.02 0.07 0.12 -0.04 2.40 2.57 2tliA1 GLN 308 HG3 0.01 -0.07 0.05 -0.04 2.39 2.34 2tliA1 GLN 308 HE21 0.02 -0.14 0.08 -0.04 6.97 6.90 2tliA1 GLN 308 HE22 0.02 0.64 0.21 -0.04 7.69 8.51 2tliA1 ALA 309 H 0.03 0.58 -0.23 -0.55 8.40 8.24 2tliA1 ALA 309 HA -0.03 0.02 0.45 -0.75 4.34 4.02 2tliA1 ALA 309 HB3 -0.13 0.04 0.08 -0.04 1.41 1.36 2tliA1 PHE 310 H 0.20 0.52 -0.10 -0.55 8.34 8.40 2tliA1 PHE 310 HA -0.01 -0.05 0.59 -0.75 4.62 4.40 2tliA1 PHE 310 HB2 -0.01 0.14 0.17 -0.04 3.15 3.41 2tliA1 PHE 310 HB3 -0.03 0.12 0.07 -0.04 3.06 3.18 2tliA1 PHE 310 HD2 -0.02 0.14 0.02 -0.04 7.28 7.38 2tliA1 PHE 310 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2tliA1 PHE 310 HZ 0.08 -0.02 -0.13 -0.04 7.32 7.21 2tliA1 ASP 311 H 0.13 0.61 -0.10 -0.55 8.40 8.49 2tliA1 ASP 311 HA 0.07 -0.01 0.40 -0.75 4.63 4.33 2tliA1 ASP 311 HB2 0.07 0.11 0.20 -0.04 2.71 3.05 2tliA1 ASP 311 HB3 0.06 -0.05 0.01 -0.04 2.70 2.68 2tliA1 ALA 312 H 0.07 0.65 -0.22 -0.55 8.40 8.36 2tliA1 ALA 312 HA 0.16 0.03 0.31 -0.75 4.34 4.09 2tliA1 ALA 312 HB3 0.16 0.02 0.08 -0.04 1.41 1.62 2tliA1 VAL 313 H 0.05 0.34 -0.25 -0.55 8.24 7.83 2tliA1 VAL 313 HA 0.14 0.24 0.98 -0.75 4.13 4.74 2tliA1 VAL 313 HB 0.03 -0.17 0.10 -0.04 2.12 2.04 2tliA1 VAL 313 HG13 0.03 0.07 -0.04 -0.04 0.97 0.99 2tliA1 VAL 313 HG23 -0.06 0.02 -0.00 -0.04 0.95 0.87 2tliA1 GLY 314 H -0.02 0.54 -0.41 -0.55 8.43 8.00 2tliA1 GLY 314 HA2 -0.02 0.11 0.28 -0.51 4.01 3.86 2tliA1 GLY 314 HA3 -0.44 -0.15 0.47 -0.51 4.01 3.38 2tliA1 VAL 315 H 0.03 0.74 -0.06 -0.55 8.24 8.39 2tliA1 VAL 315 HA -0.25 0.01 0.74 -0.75 4.13 3.88 2tliA1 VAL 315 HB 0.29 0.06 0.07 -0.04 2.12 2.50 2tliA1 VAL 315 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.65 2tliA1 VAL 315 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 2tliA1 LYS 316 H -0.15 0.13 0.03 -0.55 8.42 7.87 2tliA1 LYS 316 HA -0.04 0.31 0.71 -0.75 4.32 4.54 2tliA1 LYS 316 HB2 -0.04 0.01 0.01 -0.04 1.87 1.82 2tliA1 LYS 316 HB3 -0.03 0.00 0.03 -0.04 1.79 1.76 2tliA1 LYS 316 HG2 -0.00 -0.00 -0.06 -0.04 1.46 1.36 2tliA1 LYS 316 HG3 -0.00 0.06 -0.10 -0.04 1.46 1.38 2tliA1 LYS 316 HD2 -0.01 -0.06 -0.53 -0.04 1.69 1.05 2tliA1 LYS 316 HD3 0.02 0.01 -0.13 -0.04 1.68 1.53 2tliA1 LYS 316 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 2tliA1 LYS 316 HE3 0.03 0.04 -0.29 -0.04 2.99 2.74