============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 8 0.840 34.020 82.559 0.249 -99.200 -91.000 TYR 10 0.840 36.862 85.875 -3.551 -99.200 -91.000 PHE 17 1.000 38.537 75.628 3.676 -99.200 -91.000 TRP 25 1.040 32.382 62.177 -1.892 -99.200 -91.000 TRP6 25 1.020 30.205 62.457 -1.000 -99.200 -91.000 PHE 36 1.000 36.566 69.374 -5.121 -99.200 -91.000 TRP 39 1.040 29.099 79.822 -8.906 -99.200 -91.000 TRP6 39 1.020 28.333 79.992 -6.684 -99.200 -91.000 TYR 42 0.840 31.527 88.417 -2.629 -99.200 -91.000 PHE 53 1.000 25.307 76.251 -5.076 -99.200 -91.000 PHE 59 1.000 26.595 87.777 -3.374 -99.200 -91.000 HIS 62 0.900 19.438 86.813 -6.907 -99.200 -91.000 PHE 63 1.000 23.137 82.635 -4.920 -99.200 -91.000 TYR 68 0.840 19.184 81.021 -9.216 -99.200 -91.000 PHE 72 1.000 21.118 71.456 3.428 -99.200 -91.000 PHE 86 1.000 27.020 84.086 15.131 -99.200 -91.000 TYR 98 0.840 15.699 77.683 1.402 -99.200 -91.000 PHE 110 1.000 44.453 90.941 13.253 -99.200 -91.000 TYR 111 0.840 45.944 95.523 20.880 -99.200 -91.000 TYR 125 0.840 33.028 107.781 15.341 -99.200 -91.000 TYR 128 0.840 40.527 111.386 13.408 -99.200 -91.000 HIS 135 0.900 50.182 113.964 9.600 -99.200 -91.000 TYR 161 0.840 26.115 103.649 3.190 -99.200 -91.000 TYR 172 0.840 20.791 91.263 11.898 -99.200 -91.000 TYR 175 0.840 20.974 96.420 5.399 -99.200 -91.000 TYR 206 0.840 49.597 98.605 -3.654 -99.200 -91.000 TYR 214 0.840 44.237 86.669 2.943 -99.200 -91.000 TRP 219 1.040 52.847 96.077 3.057 -99.200 -91.000 TRP6 219 1.020 51.201 97.416 2.015 -99.200 -91.000 PHE 220 1.000 50.072 95.316 12.914 -99.200 -91.000 PHE 228 1.000 45.925 93.992 9.029 -99.200 -91.000 TYR 231 0.840 38.217 90.255 5.755 -99.200 -91.000 TYR 241 0.840 54.651 90.885 14.350 -99.200 -91.000 PHE 247 1.000 43.098 87.869 17.955 -99.200 -91.000 PHE 261 1.000 31.149 87.414 14.097 -99.200 -91.000 TYR 262 0.840 31.646 90.294 5.174 -99.200 -91.000 HIS 274 0.900 22.631 61.485 -8.718 -99.200 -91.000 TYR 303 0.840 53.675 79.865 10.015 -99.200 -91.000 TYR 306 0.840 46.115 81.329 13.123 -99.200 -91.000 HIS 312 0.900 29.341 75.833 20.275 -99.200 -91.000 TYR 315 0.840 35.591 78.669 16.782 -99.200 -91.000 TYR 322 0.840 47.757 75.165 15.497 -99.200 -91.000 TYR 325 0.840 41.635 78.705 14.994 -99.200 -91.000 PHE 340 1.000 26.633 92.736 5.425 -99.200 -91.000 TRP 349 1.040 21.474 99.153 -2.608 -99.200 -91.000 TRP6 349 1.020 23.559 99.264 -1.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2thiA1 ILE 9 HA -0.03 -0.09 0.23 -0.75 4.18 3.54 2thiA1 ILE 9 HB -0.07 0.02 0.05 -0.04 1.89 1.84 2thiA1 ILE 9 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.43 2thiA1 ILE 9 HG13 -0.02 0.02 0.04 -0.04 1.21 1.21 2thiA1 ILE 9 HG23 -0.40 -0.02 -0.20 -0.04 0.93 0.27 2thiA1 ILE 9 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.72 2thiA1 THR 10 H -0.03 0.15 0.11 -0.55 8.28 7.96 2thiA1 THR 10 HA -0.01 0.38 1.09 -0.75 4.39 5.10 2thiA1 THR 10 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 2thiA1 THR 10 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.87 2thiA1 LEU 11 H -0.07 0.70 0.29 -0.55 8.37 8.74 2thiA1 LEU 11 HA -0.07 0.10 0.89 -0.75 4.35 4.52 2thiA1 LEU 11 HB2 -0.22 0.03 0.05 -0.04 1.64 1.46 2thiA1 LEU 11 HB3 -0.20 -0.00 -0.07 -0.04 1.64 1.33 2thiA1 LEU 11 HG -0.05 0.03 -0.20 -0.04 1.64 1.38 2thiA1 LEU 11 HD13 -0.14 -0.01 -0.19 -0.04 0.93 0.55 2thiA1 LEU 11 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 2thiA1 LYS 12 H -0.08 0.14 0.24 -0.55 8.42 8.17 2thiA1 LYS 12 HA -0.13 0.30 0.95 -0.75 4.32 4.68 2thiA1 LYS 12 HB2 -0.07 -0.00 0.33 -0.04 1.87 2.09 2thiA1 LYS 12 HB3 -0.06 0.03 0.06 -0.04 1.79 1.78 2thiA1 LYS 12 HG2 -0.05 0.02 -0.04 -0.04 1.46 1.35 2thiA1 LYS 12 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.40 2thiA1 LYS 12 HD2 -0.04 0.09 -0.02 -0.04 1.69 1.67 2thiA1 LYS 12 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2thiA1 LYS 12 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2thiA1 LYS 12 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2thiA1 VAL 13 H -0.25 0.59 0.26 -0.55 8.24 8.29 2thiA1 VAL 13 HA -0.11 0.37 1.03 -0.75 4.13 4.67 2thiA1 VAL 13 HB -0.63 -0.07 -0.16 -0.04 2.12 1.22 2thiA1 VAL 13 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.65 2thiA1 VAL 13 HG23 -0.50 0.02 -0.27 -0.04 0.95 0.15 2thiA1 ALA 14 H 0.09 0.37 0.15 -0.55 8.40 8.46 2thiA1 ALA 14 HA 0.22 0.13 0.85 -0.75 4.34 4.78 2thiA1 ALA 14 HB3 0.29 0.01 0.03 -0.04 1.41 1.71 2thiA1 ILE 15 H 0.21 0.16 0.14 -0.55 8.25 8.21 2thiA1 ILE 15 HA 0.17 0.14 0.83 -0.75 4.18 4.56 2thiA1 ILE 15 HB 0.03 0.04 0.07 -0.04 1.89 1.98 2thiA1 ILE 15 HG12 0.11 -0.04 0.04 -0.04 1.49 1.57 2thiA1 ILE 15 HG13 0.01 0.05 -0.31 -0.04 1.21 0.92 2thiA1 ILE 15 HG23 0.25 -0.00 -0.12 -0.04 0.93 1.02 2thiA1 ILE 15 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 2thiA1 TYR 16 H 0.10 0.12 0.09 -0.55 8.29 8.06 2thiA1 TYR 16 HA 0.01 0.16 0.56 -0.75 4.56 4.55 2thiA1 TYR 16 HB2 0.01 -0.00 0.00 -0.04 3.06 3.03 2thiA1 TYR 16 HB3 -0.16 0.02 0.03 -0.04 2.98 2.83 2thiA1 TYR 16 HD2 0.04 0.08 -0.21 -0.04 7.15 7.01 2thiA1 TYR 16 HE2 0.20 0.06 -0.04 -0.04 6.85 7.03 2thiA1 PRO 17 HA -0.26 0.11 0.58 -0.51 4.44 4.35 2thiA1 PRO 17 HB2 -0.59 0.03 0.02 -0.04 2.28 1.69 2thiA1 PRO 17 HB3 -0.32 0.05 0.10 -0.04 2.02 1.82 2thiA1 PRO 17 HG2 -1.42 -0.03 0.08 -0.04 2.03 0.62 2thiA1 PRO 17 HG3 -0.57 0.03 0.10 -0.04 2.03 1.54 2thiA1 PRO 17 HD2 -0.70 -0.03 0.29 -0.04 3.68 3.20 2thiA1 PRO 17 HD3 -0.22 0.44 0.40 -0.04 3.65 4.23 2thiA1 TYR 18 H -1.14 0.07 -0.14 -0.55 8.29 6.53 2thiA1 TYR 18 HA -0.16 0.21 0.65 -0.75 4.56 4.52 2thiA1 TYR 18 HB2 -0.38 -0.05 0.13 -0.04 3.06 2.71 2thiA1 TYR 18 HB3 -0.13 0.04 0.10 -0.04 2.98 2.95 2thiA1 TYR 18 HD2 -0.33 0.02 -0.00 -0.04 7.15 6.79 2thiA1 TYR 18 HE2 -0.18 -0.03 -0.01 -0.04 6.85 6.58 2thiA1 VAL 19 H -0.00 0.61 -0.15 -0.55 8.24 8.15 2thiA1 VAL 19 HA 0.20 0.16 0.70 -0.75 4.13 4.44 2thiA1 VAL 19 HB 0.17 0.00 -0.05 -0.04 2.12 2.21 2thiA1 VAL 19 HG13 -0.01 -0.02 -0.32 -0.04 0.97 0.58 2thiA1 VAL 19 HG23 -0.02 -0.01 -0.31 -0.04 0.95 0.57 2thiA1 PRO 20 HA 0.12 0.03 0.40 -0.51 4.44 4.48 2thiA1 PRO 20 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 2thiA1 PRO 20 HB3 -0.16 0.04 0.10 -0.04 2.02 1.95 2thiA1 PRO 20 HG2 -0.08 0.25 0.17 -0.04 2.03 2.33 2thiA1 PRO 20 HG3 -0.46 0.01 0.06 -0.04 2.03 1.60 2thiA1 PRO 20 HD2 0.13 0.08 0.15 -0.04 3.68 4.01 2thiA1 PRO 20 HD3 0.13 0.09 0.16 -0.04 3.65 4.00 2thiA1 ASP 21 H 0.13 0.12 -0.30 -0.55 8.40 7.81 2thiA1 ASP 21 HA 0.06 0.22 0.86 -0.75 4.63 5.01 2thiA1 ASP 21 HB2 0.04 0.10 -0.20 -0.04 2.71 2.62 2thiA1 ASP 21 HB3 0.06 0.06 0.10 -0.04 2.70 2.88 2thiA1 PRO 22 HA 0.11 0.10 0.46 -0.51 4.44 4.60 2thiA1 PRO 22 HB2 -0.02 -0.03 0.10 -0.04 2.28 2.29 2thiA1 PRO 22 HB3 -0.04 0.05 0.07 -0.04 2.02 2.05 2thiA1 PRO 22 HG2 -0.04 0.07 0.13 -0.04 2.03 2.15 2thiA1 PRO 22 HG3 -0.03 0.13 0.10 -0.04 2.03 2.18 2thiA1 PRO 22 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 2thiA1 PRO 22 HD3 0.06 0.40 -0.17 -0.04 3.65 3.89 2thiA1 ALA 23 H 0.02 0.22 -0.03 -0.55 8.40 8.06 2thiA1 ALA 23 HA -0.05 0.03 0.37 -0.75 4.34 3.93 2thiA1 ALA 23 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 2thiA1 ARG 24 H 0.05 0.21 -0.55 -0.55 8.46 7.62 2thiA1 ARG 24 HA -0.04 0.05 0.48 -0.75 4.34 4.08 2thiA1 ARG 24 HB2 0.00 -0.01 0.10 -0.04 1.90 1.96 2thiA1 ARG 24 HB3 -0.13 0.22 0.05 -0.04 1.80 1.89 2thiA1 ARG 24 HG2 -0.07 0.02 0.09 -0.04 1.67 1.67 2thiA1 ARG 24 HG3 -0.03 -0.14 0.02 -0.04 1.67 1.47 2thiA1 ARG 24 HD2 -0.11 0.35 -0.00 -0.04 3.22 3.41 2thiA1 ARG 24 HD3 -0.06 -0.12 0.06 -0.04 3.22 3.06 2thiA1 PHE 25 H 0.26 0.39 -0.10 -0.55 8.34 8.34 2thiA1 PHE 25 HA 0.00 0.12 0.55 -0.75 4.62 4.54 2thiA1 PHE 25 HB2 0.00 0.14 0.23 -0.04 3.15 3.48 2thiA1 PHE 25 HB3 0.04 -0.06 -0.01 -0.04 3.06 2.99 2thiA1 PHE 25 HD2 0.03 0.06 0.02 -0.04 7.28 7.35 2thiA1 PHE 25 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.30 2thiA1 PHE 25 HZ 0.04 -0.03 -0.09 -0.04 7.32 7.20 2thiA1 GLN 26 H 0.05 0.41 -0.00 -0.55 8.47 8.39 2thiA1 GLN 26 HA -0.18 -0.01 0.31 -0.75 4.36 3.73 2thiA1 GLN 26 HB2 -0.37 -0.02 0.05 -0.04 2.15 1.77 2thiA1 GLN 26 HB3 -0.21 0.09 0.11 -0.04 2.02 1.97 2thiA1 GLN 26 HG2 -0.47 0.04 -0.26 -0.04 2.40 1.68 2thiA1 GLN 26 HG3 -1.93 -0.05 -0.02 -0.04 2.39 0.35 2thiA1 GLN 26 HE21 -0.18 0.01 -0.03 -0.04 6.97 6.74 2thiA1 GLN 26 HE22 -0.31 0.01 -0.04 -0.04 7.69 7.31 2thiA1 ALA 27 H -0.05 0.56 -0.24 -0.55 8.40 8.12 2thiA1 ALA 27 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 2thiA1 ALA 27 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2thiA1 ALA 28 H -0.02 0.42 -0.33 -0.55 8.40 7.92 2thiA1 ALA 28 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 2thiA1 ALA 28 HB3 -0.06 0.05 0.08 -0.04 1.41 1.44 2thiA1 VAL 29 H 0.09 0.72 -0.08 -0.55 8.24 8.42 2thiA1 VAL 29 HA 0.13 0.01 0.40 -0.75 4.13 3.92 2thiA1 VAL 29 HB 0.24 0.06 0.09 -0.04 2.12 2.47 2thiA1 VAL 29 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.86 2thiA1 VAL 29 HG23 0.18 0.01 -0.06 -0.04 0.95 1.04 2thiA1 LEU 30 H 0.18 0.62 -0.07 -0.55 8.37 8.56 2thiA1 LEU 30 HA 0.27 -0.01 0.36 -0.75 4.35 4.22 2thiA1 LEU 30 HB2 0.25 0.04 0.13 -0.04 1.64 2.02 2thiA1 LEU 30 HB3 0.12 0.10 0.12 -0.04 1.64 1.94 2thiA1 LEU 30 HG 0.16 0.00 -0.07 -0.04 1.64 1.69 2thiA1 LEU 30 HD13 0.27 -0.01 0.06 -0.04 0.93 1.21 2thiA1 LEU 30 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 2thiA1 ASP 31 H 0.10 0.50 -0.24 -0.55 8.40 8.21 2thiA1 ASP 31 HA 0.08 0.00 0.36 -0.75 4.63 4.31 2thiA1 ASP 31 HB2 0.04 0.07 0.11 -0.04 2.71 2.90 2thiA1 ASP 31 HB3 0.05 0.12 0.16 -0.04 2.70 2.99 2thiA1 GLN 32 H 0.11 0.55 -0.09 -0.55 8.47 8.50 2thiA1 GLN 32 HA 0.07 0.01 0.42 -0.75 4.36 4.10 2thiA1 GLN 32 HB2 0.13 0.13 0.10 -0.04 2.15 2.48 2thiA1 GLN 32 HB3 0.10 -0.08 -0.01 -0.04 2.02 1.99 2thiA1 GLN 32 HG2 0.05 0.13 0.04 -0.04 2.40 2.58 2thiA1 GLN 32 HG3 0.05 -0.09 -0.06 -0.04 2.39 2.24 2thiA1 GLN 32 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 2thiA1 GLN 32 HE22 0.01 0.06 -0.08 -0.04 7.69 7.64 2thiA1 TRP 33 H 0.32 0.58 -0.23 -0.55 7.97 8.10 2thiA1 TRP 33 HA 0.02 -0.03 0.42 -0.75 4.62 4.27 2thiA1 TRP 33 HB2 0.04 0.03 0.06 -0.04 3.23 3.33 2thiA1 TRP 33 HB3 0.04 0.11 0.14 -0.04 3.23 3.48 2thiA1 TRP 33 HD1 0.00 0.03 -0.06 -0.04 7.22 7.15 2thiA1 TRP 33 HE1 -0.04 0.15 -0.16 -0.04 10.20 10.11 2thiA1 TRP 33 HE3 0.01 -0.00 -0.02 -0.04 7.59 7.54 2thiA1 TRP 33 HZ2 -0.05 -0.03 -0.10 -0.04 7.44 7.22 2thiA1 TRP 33 HZ3 0.00 -0.02 -0.26 -0.04 7.13 6.81 2thiA1 TRP 33 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 2thiA1 GLN 34 H 0.19 0.59 -0.13 -0.55 8.47 8.58 2thiA1 GLN 34 HA -0.08 0.03 0.14 -0.75 4.36 3.69 2thiA1 GLN 34 HB2 0.05 0.20 0.13 -0.04 2.15 2.49 2thiA1 GLN 34 HB3 0.01 -0.07 -0.07 -0.04 2.02 1.85 2thiA1 GLN 34 HG2 0.06 -0.01 0.04 -0.04 2.40 2.45 2thiA1 GLN 34 HG3 0.14 0.13 0.08 -0.04 2.39 2.70 2thiA1 GLN 34 HE21 0.05 -0.07 -0.04 -0.04 6.97 6.87 2thiA1 GLN 34 HE22 0.08 0.11 -0.05 -0.04 7.69 7.78 2thiA1 ARG 35 H -0.00 0.28 -0.44 -0.55 8.46 7.75 2thiA1 ARG 35 HA -0.05 0.01 0.46 -0.75 4.34 4.01 2thiA1 ARG 35 HB2 -0.01 0.13 0.12 -0.04 1.90 2.10 2thiA1 ARG 35 HB3 -0.02 -0.08 0.06 -0.04 1.80 1.71 2thiA1 ARG 35 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 2thiA1 ARG 35 HG3 0.01 0.26 0.09 -0.04 1.67 1.99 2thiA1 ARG 35 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2thiA1 ARG 35 HD3 -0.00 -0.05 -0.00 -0.04 3.22 3.12 2thiA1 GLN 36 H -0.16 0.37 -0.17 -0.55 8.47 7.96 2thiA1 GLN 36 HA -0.15 0.11 0.77 -0.75 4.36 4.34 2thiA1 GLN 36 HB2 -0.26 0.05 0.09 -0.04 2.15 1.99 2thiA1 GLN 36 HB3 -0.18 -0.08 0.02 -0.04 2.02 1.74 2thiA1 GLN 36 HG2 -0.06 -0.03 -0.08 -0.04 2.40 2.20 2thiA1 GLN 36 HG3 -0.03 0.12 0.01 -0.04 2.39 2.44 2thiA1 GLN 36 HE21 0.05 -0.06 -0.03 -0.04 6.97 6.89 2thiA1 GLN 36 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 2thiA1 GLU 37 H -0.66 0.86 0.05 -0.55 8.60 8.31 2thiA1 GLU 37 HA -0.40 0.14 0.83 -0.75 4.29 4.10 2thiA1 GLU 37 HB2 -2.48 0.04 0.11 -0.04 2.09 -0.27 2thiA1 GLU 37 HB3 -0.69 -0.11 0.12 -0.04 1.99 1.26 2thiA1 GLU 37 HG2 -0.77 -0.02 -0.55 -0.04 2.34 0.95 2thiA1 GLU 37 HG3 -1.29 -0.06 -0.09 -0.04 2.34 0.86 2thiA1 PRO 38 HA -0.11 0.08 0.43 -0.51 4.44 4.33 2thiA1 PRO 38 HB2 -0.06 -0.04 0.01 -0.04 2.28 2.15 2thiA1 PRO 38 HB3 -0.08 0.16 0.13 -0.04 2.02 2.19 2thiA1 PRO 38 HG2 -0.10 -0.07 0.01 -0.04 2.03 1.84 2thiA1 PRO 38 HG3 -0.09 0.04 0.02 -0.04 2.03 1.96 2thiA1 PRO 38 HD2 -0.20 0.11 -0.10 -0.04 3.68 3.45 2thiA1 PRO 38 HD3 -0.18 0.36 -0.24 -0.04 3.65 3.55 2thiA1 GLY 39 H -0.13 0.06 -0.36 -0.55 8.43 7.45 2thiA1 GLY 39 HA2 -0.03 0.09 0.44 -0.51 4.01 4.00 2thiA1 GLY 39 HA3 -0.05 -0.05 0.24 -0.51 4.01 3.64 2thiA1 VAL 40 H -0.06 0.36 -0.34 -0.55 8.24 7.65 2thiA1 VAL 40 HA 0.06 0.29 0.92 -0.75 4.13 4.65 2thiA1 VAL 40 HB 0.38 0.03 0.03 -0.04 2.12 2.52 2thiA1 VAL 40 HG13 0.24 -0.02 -0.23 -0.04 0.97 0.92 2thiA1 VAL 40 HG23 0.02 -0.04 -0.14 -0.04 0.95 0.75 2thiA1 LYS 41 H 0.07 0.76 0.34 -0.55 8.42 9.03 2thiA1 LYS 41 HA 0.14 0.10 0.74 -0.75 4.32 4.54 2thiA1 LYS 41 HB2 0.04 0.09 0.06 -0.04 1.87 2.02 2thiA1 LYS 41 HB3 0.03 -0.07 0.11 -0.04 1.79 1.81 2thiA1 LYS 41 HG2 0.06 -0.00 0.05 -0.04 1.46 1.53 2thiA1 LYS 41 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.42 2thiA1 LYS 41 HD2 0.02 -0.05 -0.14 -0.04 1.69 1.47 2thiA1 LYS 41 HD3 0.02 0.05 -0.41 -0.04 1.68 1.29 2thiA1 LYS 41 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 2thiA1 LYS 41 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.92 2thiA1 LEU 42 H 0.07 0.18 0.19 -0.55 8.37 8.27 2thiA1 LEU 42 HA -0.23 0.22 0.92 -0.75 4.35 4.51 2thiA1 LEU 42 HB2 -0.11 -0.02 0.11 -0.04 1.64 1.58 2thiA1 LEU 42 HB3 -0.66 -0.05 -0.09 -0.04 1.64 0.80 2thiA1 LEU 42 HG -0.32 0.10 -0.06 -0.04 1.64 1.32 2thiA1 LEU 42 HD13 -0.44 -0.02 -0.11 -0.04 0.93 0.32 2thiA1 LEU 42 HD23 -0.92 -0.00 -0.14 -0.04 0.89 -0.21 2thiA1 GLU 43 H -0.24 0.73 0.29 -0.55 8.60 8.84 2thiA1 GLU 43 HA -0.00 0.15 0.95 -0.75 4.29 4.63 2thiA1 GLU 43 HB2 -0.03 0.01 -0.19 -0.04 2.09 1.84 2thiA1 GLU 43 HB3 -0.06 -0.05 0.06 -0.04 1.99 1.90 2thiA1 GLU 43 HG2 0.01 0.05 -0.14 -0.04 2.34 2.22 2thiA1 GLU 43 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2thiA1 PHE 44 H 0.25 0.15 0.07 -0.55 8.34 8.26 2thiA1 PHE 44 HA -0.00 0.22 0.75 -0.75 4.62 4.84 2thiA1 PHE 44 HB2 0.01 -0.01 0.10 -0.04 3.15 3.20 2thiA1 PHE 44 HB3 0.02 0.02 0.01 -0.04 3.06 3.07 2thiA1 PHE 44 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2thiA1 PHE 44 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 2thiA1 PHE 44 HZ -0.01 0.00 -0.06 -0.04 7.32 7.21 2thiA1 THR 45 H 0.14 0.70 0.47 -0.55 8.28 9.04 2thiA1 THR 45 HA 0.08 0.16 0.92 -0.75 4.39 4.79 2thiA1 THR 45 HB 0.08 -0.01 -0.19 -0.04 4.32 4.17 2thiA1 THR 45 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 2thiA1 ASP 46 H 0.07 0.16 0.13 -0.55 8.40 8.21 2thiA1 ASP 46 HA 0.06 0.10 0.74 -0.75 4.63 4.78 2thiA1 ASP 46 HB2 0.03 -0.00 0.18 -0.04 2.71 2.88 2thiA1 ASP 46 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 2thiA1 TRP 47 H 0.13 0.32 0.17 -0.55 7.97 8.05 2thiA1 TRP 47 HA -0.05 0.09 0.49 -0.75 4.62 4.39 2thiA1 TRP 47 HB2 -0.06 0.09 -0.18 -0.04 3.23 3.03 2thiA1 TRP 47 HB3 -0.02 -0.00 -0.06 -0.04 3.23 3.11 2thiA1 TRP 47 HD1 -0.13 0.01 -0.04 -0.04 7.22 7.02 2thiA1 TRP 47 HE1 -0.23 0.21 -0.68 -0.04 10.20 9.46 2thiA1 TRP 47 HE3 0.06 -0.00 -0.15 -0.04 7.59 7.46 2thiA1 TRP 47 HZ2 -0.20 0.12 -0.15 -0.04 7.44 7.17 2thiA1 TRP 47 HZ3 0.29 0.20 -0.29 -0.04 7.13 7.28 2thiA1 TRP 47 HH2 0.36 -0.04 -0.12 -0.04 7.19 7.35 2thiA1 ASP 48 H -0.71 0.25 0.04 -0.55 8.40 7.44 2thiA1 ASP 48 HA -0.52 0.17 0.95 -0.75 4.63 4.48 2thiA1 ASP 48 HB2 -0.26 0.07 -0.06 -0.04 2.71 2.43 2thiA1 ASP 48 HB3 -0.27 0.01 0.15 -0.04 2.70 2.55 2thiA1 SER 49 H -0.84 0.24 0.15 -0.55 8.46 7.47 2thiA1 SER 49 HA -0.91 0.37 0.41 -0.75 4.49 3.61 2thiA1 SER 49 HB2 -0.04 0.08 0.11 -0.04 3.95 4.06 2thiA1 SER 49 HB3 -0.25 0.12 0.16 -0.04 3.93 3.92 2thiA1 TYR 50 H -0.08 -0.01 -0.32 -0.55 8.29 7.33 2thiA1 TYR 50 HA -0.45 0.09 0.31 -0.75 4.56 3.76 2thiA1 TYR 50 HB2 0.00 -0.05 0.02 -0.04 3.06 2.99 2thiA1 TYR 50 HB3 -0.01 0.05 -0.03 -0.04 2.98 2.95 2thiA1 TYR 50 HD2 0.22 -0.02 0.02 -0.04 7.15 7.33 2thiA1 TYR 50 HE2 0.25 0.01 -0.03 -0.04 6.85 7.04 2thiA1 SER 51 H -0.25 0.37 -0.32 -0.55 8.46 7.71 2thiA1 SER 51 HA -0.04 0.22 1.03 -0.75 4.49 4.94 2thiA1 SER 51 HB2 -0.04 -0.00 0.07 -0.04 3.95 3.93 2thiA1 SER 51 HB3 -0.03 -0.06 -0.08 -0.04 3.93 3.72 2thiA1 ALA 52 H -0.29 0.39 0.11 -0.55 8.40 8.07 2thiA1 ALA 52 HA 0.02 0.12 0.82 -0.75 4.34 4.55 2thiA1 ALA 52 HB3 0.05 0.00 -0.07 -0.04 1.41 1.35 2thiA1 ASP 53 H 0.07 0.08 0.10 -0.55 8.40 8.11 2thiA1 ASP 53 HA 0.01 0.10 0.55 -0.75 4.63 4.54 2thiA1 ASP 53 HB2 -0.07 -0.05 0.04 -0.04 2.71 2.59 2thiA1 ASP 53 HB3 -0.67 0.11 0.02 -0.04 2.70 2.12 2thiA1 PRO 54 HA -1.25 0.07 0.36 -0.51 4.44 3.10 2thiA1 PRO 54 HB2 -0.89 0.03 0.01 -0.04 2.28 1.39 2thiA1 PRO 54 HB3 -1.79 0.09 -0.03 -0.04 2.02 0.25 2thiA1 PRO 54 HG2 -1.07 0.04 -0.04 -0.04 2.03 0.92 2thiA1 PRO 54 HG3 -1.49 0.01 -0.04 -0.04 2.03 0.46 2thiA1 PRO 54 HD2 -1.58 0.10 0.12 -0.04 3.68 2.28 2thiA1 PRO 54 HD3 -1.52 0.08 0.17 -0.04 3.65 2.34 2thiA1 PRO 55 HA -0.20 0.07 0.52 -0.51 4.44 4.33 2thiA1 PRO 55 HB2 -0.14 -0.11 0.00 -0.04 2.28 1.99 2thiA1 PRO 55 HB3 -0.10 0.07 0.10 -0.04 2.02 2.05 2thiA1 PRO 55 HG2 -0.36 -0.05 0.03 -0.04 2.03 1.61 2thiA1 PRO 55 HG3 -0.16 0.07 0.02 -0.04 2.03 1.92 2thiA1 PRO 55 HD2 -1.24 0.06 0.14 -0.04 3.68 2.60 2thiA1 PRO 55 HD3 -0.23 0.23 0.11 -0.04 3.65 3.73 2thiA1 ASP 56 H -0.12 0.13 0.13 -0.55 8.40 7.99 2thiA1 ASP 56 HA -0.12 0.15 0.28 -0.75 4.63 4.19 2thiA1 ASP 56 HB2 -0.06 -0.05 0.08 -0.04 2.71 2.64 2thiA1 ASP 56 HB3 -0.05 0.05 0.05 -0.04 2.70 2.71 2thiA1 ASP 57 H -0.11 -0.00 -0.43 -0.55 8.40 7.31 2thiA1 ASP 57 HA -0.06 0.25 0.78 -0.75 4.63 4.85 2thiA1 ASP 57 HB2 -0.04 0.00 0.12 -0.04 2.71 2.75 2thiA1 ASP 57 HB3 -0.04 0.00 -0.02 -0.04 2.70 2.60 2thiA1 LEU 58 H -0.18 0.48 -0.31 -0.55 8.37 7.81 2thiA1 LEU 58 HA -0.09 0.05 0.58 -0.75 4.35 4.14 2thiA1 LEU 58 HB2 -0.30 -0.10 -0.04 -0.04 1.64 1.17 2thiA1 LEU 58 HB3 -0.45 0.08 0.06 -0.04 1.64 1.29 2thiA1 LEU 58 HG -0.02 0.12 -0.35 -0.04 1.64 1.34 2thiA1 LEU 58 HD13 -0.06 -0.02 -0.31 -0.04 0.93 0.50 2thiA1 LEU 58 HD23 -0.89 -0.02 -0.14 -0.04 0.89 -0.20 2thiA1 ASP 59 H -0.05 0.18 0.27 -0.55 8.40 8.25 2thiA1 ASP 59 HA -0.02 0.01 0.37 -0.75 4.63 4.24 2thiA1 ASP 59 HB2 -0.08 0.06 0.21 -0.04 2.71 2.85 2thiA1 ASP 59 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.61 2thiA1 VAL 60 H -0.08 0.44 0.22 -0.55 8.24 8.27 2thiA1 VAL 60 HA -0.36 0.39 1.07 -0.75 4.13 4.49 2thiA1 VAL 60 HB -0.17 -0.08 0.01 -0.04 2.12 1.84 2thiA1 VAL 60 HG13 -0.13 0.01 -0.10 -0.04 0.97 0.71 2thiA1 VAL 60 HG23 -0.15 -0.02 -0.13 -0.04 0.95 0.61 2thiA1 PHE 61 H -0.54 0.47 0.32 -0.55 8.34 8.04 2thiA1 PHE 61 HA 0.06 0.19 0.70 -0.75 4.62 4.81 2thiA1 PHE 61 HB2 0.01 0.02 -0.09 -0.04 3.15 3.04 2thiA1 PHE 61 HB3 -0.24 0.08 -0.15 -0.04 3.06 2.72 2thiA1 PHE 61 HD2 -0.11 0.01 -0.56 -0.04 7.28 6.58 2thiA1 PHE 61 HE2 -0.10 0.05 -0.18 -0.04 7.38 7.11 2thiA1 PHE 61 HZ -0.20 0.03 -0.29 -0.04 7.32 6.82 2thiA1 VAL 62 H 0.41 0.35 0.13 -0.55 8.24 8.59 2thiA1 VAL 62 HA 0.23 0.34 0.89 -0.75 4.13 4.84 2thiA1 VAL 62 HB 0.28 -0.11 -0.03 -0.04 2.12 2.22 2thiA1 VAL 62 HG13 0.07 0.00 -0.23 -0.04 0.97 0.77 2thiA1 VAL 62 HG23 0.13 0.06 -0.00 -0.04 0.95 1.09 2thiA1 LEU 63 H 0.29 0.64 0.31 -0.55 8.37 9.06 2thiA1 LEU 63 HA 0.44 0.07 0.88 -0.75 4.35 4.98 2thiA1 LEU 63 HB2 0.45 -0.03 -0.01 -0.04 1.64 2.01 2thiA1 LEU 63 HB3 0.94 0.07 -0.22 -0.04 1.64 2.39 2thiA1 LEU 63 HG 0.30 -0.03 -0.00 -0.04 1.64 1.87 2thiA1 LEU 63 HD13 0.21 0.02 -0.32 -0.04 0.93 0.80 2thiA1 LEU 63 HD23 0.64 0.04 -0.15 -0.04 0.89 1.38 2thiA1 ASP 64 H 0.28 0.10 0.16 -0.55 8.40 8.40 2thiA1 ASP 64 HA 0.03 0.17 0.64 -0.75 4.63 4.71 2thiA1 ASP 64 HB2 0.37 0.01 0.10 -0.04 2.71 3.15 2thiA1 ASP 64 HB3 0.09 -0.03 0.14 -0.04 2.70 2.86 2thiA1 SER 65 H 0.03 0.76 0.43 -0.55 8.46 9.14 2thiA1 SER 65 HA 0.00 -0.00 0.35 -0.75 4.49 4.09 2thiA1 SER 65 HB2 0.03 -0.07 0.29 -0.04 3.95 4.16 2thiA1 SER 65 HB3 -0.01 0.08 0.16 -0.04 3.93 4.12 2thiA1 ILE 66 H -0.24 0.02 -0.57 -0.55 8.25 6.91 2thiA1 ILE 66 HA -0.44 0.09 0.61 -0.75 4.18 3.68 2thiA1 ILE 66 HB -0.69 0.01 0.03 -0.04 1.89 1.20 2thiA1 ILE 66 HG12 -0.68 -0.09 -0.04 -0.04 1.49 0.63 2thiA1 ILE 66 HG13 -2.22 0.05 -0.23 -0.04 1.21 -1.23 2thiA1 ILE 66 HG23 -0.42 0.00 -0.10 -0.04 0.93 0.37 2thiA1 ILE 66 HD13 -0.43 0.00 -0.07 -0.04 0.88 0.34 2thiA1 PHE 67 H -0.29 0.50 -0.11 -0.55 8.34 7.88 2thiA1 PHE 67 HA -0.23 0.17 0.74 -0.75 4.62 4.54 2thiA1 PHE 67 HB2 -0.69 0.06 -0.01 -0.04 3.15 2.47 2thiA1 PHE 67 HB3 -0.83 -0.01 0.07 -0.04 3.06 2.26 2thiA1 PHE 67 HD2 -0.22 0.00 -0.03 -0.04 7.28 6.99 2thiA1 PHE 67 HE2 -0.75 -0.05 -0.12 -0.04 7.38 6.42 2thiA1 PHE 67 HZ -0.45 0.00 -0.06 -0.04 7.32 6.77 2thiA1 LEU 68 H -0.13 0.29 -0.31 -0.55 8.37 7.68 2thiA1 LEU 68 HA 0.02 0.04 0.29 -0.75 4.35 3.95 2thiA1 LEU 68 HB2 0.02 -0.05 0.09 -0.04 1.64 1.66 2thiA1 LEU 68 HB3 -0.01 0.12 0.10 -0.04 1.64 1.82 2thiA1 LEU 68 HG 0.05 -0.04 -0.25 -0.04 1.64 1.36 2thiA1 LEU 68 HD13 0.20 -0.01 -0.09 -0.04 0.93 0.99 2thiA1 LEU 68 HD23 0.09 0.05 -0.09 -0.04 0.89 0.91 2thiA1 SER 69 H -0.05 0.28 -0.16 -0.55 8.46 7.98 2thiA1 SER 69 HA -0.02 0.04 0.34 -0.75 4.49 4.10 2thiA1 SER 69 HB2 -0.03 0.22 0.03 -0.04 3.95 4.13 2thiA1 SER 69 HB3 -0.01 -0.09 -0.02 -0.04 3.93 3.77 2thiA1 HIS 70 H 0.11 0.20 -0.30 -0.55 8.41 7.88 2thiA1 HIS 70 HA 0.07 -0.02 0.42 -0.75 4.63 4.35 2thiA1 HIS 70 HB2 0.09 0.03 0.24 -0.04 3.26 3.58 2thiA1 HIS 70 HB3 0.12 0.11 0.14 -0.04 3.20 3.53 2thiA1 HIS 70 HD2 0.47 0.02 -0.05 -0.04 6.97 7.36 2thiA1 HIS 70 HE1 0.15 -0.01 -0.00 -0.04 7.75 7.85 2thiA1 PHE 71 H 0.22 0.53 -0.18 -0.55 8.34 8.36 2thiA1 PHE 71 HA 0.11 0.01 0.39 -0.75 4.62 4.37 2thiA1 PHE 71 HB2 0.15 0.12 0.11 -0.04 3.15 3.48 2thiA1 PHE 71 HB3 0.20 -0.04 -0.04 -0.04 3.06 3.13 2thiA1 PHE 71 HD2 0.22 -0.04 -0.14 -0.04 7.28 7.28 2thiA1 PHE 71 HE2 0.43 -0.04 -0.06 -0.04 7.38 7.66 2thiA1 PHE 71 HZ 0.20 0.12 0.04 -0.04 7.32 7.64 2thiA1 VAL 72 H 0.05 0.61 -0.15 -0.55 8.24 8.21 2thiA1 VAL 72 HA -0.23 -0.01 0.47 -0.75 4.13 3.61 2thiA1 VAL 72 HB -0.16 0.08 0.19 -0.04 2.12 2.19 2thiA1 VAL 72 HG13 -0.50 -0.02 -0.18 -0.04 0.97 0.23 2thiA1 VAL 72 HG23 -0.45 0.05 -0.05 -0.04 0.95 0.46 2thiA1 ASP 73 H -0.06 0.66 0.10 -0.55 8.40 8.56 2thiA1 ASP 73 HA -0.07 0.05 0.42 -0.75 4.63 4.27 2thiA1 ASP 73 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 2thiA1 ASP 73 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.72 2thiA1 ALA 74 H -0.19 0.27 -0.60 -0.55 8.40 7.34 2thiA1 ALA 74 HA -0.23 0.08 0.66 -0.75 4.34 4.10 2thiA1 ALA 74 HB3 -0.71 -0.01 0.10 -0.04 1.41 0.75 2thiA1 GLY 75 H -0.18 0.45 -0.27 -0.55 8.43 7.88 2thiA1 GLY 75 HA2 -0.07 0.07 0.34 -0.51 4.01 3.83 2thiA1 GLY 75 HA3 -0.12 0.04 0.46 -0.51 4.01 3.87 2thiA1 TYR 76 H -0.17 0.38 -0.01 -0.55 8.29 7.94 2thiA1 TYR 76 HA -0.07 0.08 0.54 -0.75 4.56 4.36 2thiA1 TYR 76 HB2 -0.13 0.08 0.14 -0.04 3.06 3.11 2thiA1 TYR 76 HB3 -0.20 -0.05 0.02 -0.04 2.98 2.70 2thiA1 TYR 76 HD2 -0.25 -0.03 0.00 -0.04 7.15 6.83 2thiA1 TYR 76 HE2 -0.16 -0.04 -0.03 -0.04 6.85 6.57 2thiA1 LEU 77 H 0.10 0.11 -0.05 -0.55 8.37 7.99 2thiA1 LEU 77 HA 0.14 0.31 0.96 -0.75 4.35 5.01 2thiA1 LEU 77 HB2 0.24 -0.05 -0.05 -0.04 1.64 1.74 2thiA1 LEU 77 HB3 0.32 0.07 0.10 -0.04 1.64 2.09 2thiA1 LEU 77 HG 0.26 -0.07 -0.24 -0.04 1.64 1.55 2thiA1 LEU 77 HD13 0.31 0.04 -0.06 -0.04 0.93 1.18 2thiA1 LEU 77 HD23 0.33 0.00 -0.26 -0.04 0.89 0.92 2thiA1 LEU 78 H 0.08 0.37 0.22 -0.55 8.37 8.49 2thiA1 LEU 78 HA 0.02 0.14 0.75 -0.75 4.35 4.50 2thiA1 LEU 78 HB2 -0.07 0.06 -0.27 -0.04 1.64 1.32 2thiA1 LEU 78 HB3 -0.22 -0.06 0.01 -0.04 1.64 1.33 2thiA1 LEU 78 HG -0.14 0.03 0.03 -0.04 1.64 1.52 2thiA1 LEU 78 HD13 -0.04 0.00 0.06 -0.04 0.93 0.92 2thiA1 LEU 78 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.67 2thiA1 PRO 79 HA -0.49 0.22 0.70 -0.51 4.44 4.36 2thiA1 PRO 79 HB2 -0.36 -0.01 -0.07 -0.04 2.28 1.79 2thiA1 PRO 79 HB3 -1.14 0.02 -0.03 -0.04 2.02 0.82 2thiA1 PRO 79 HG2 -0.17 -0.04 -0.02 -0.04 2.03 1.77 2thiA1 PRO 79 HG3 -0.13 0.03 0.00 -0.04 2.03 1.89 2thiA1 PRO 79 HD2 -0.07 0.09 0.20 -0.04 3.68 3.87 2thiA1 PRO 79 HD3 0.05 0.17 0.01 -0.04 3.65 3.83 2thiA1 PHE 80 H 0.04 0.76 0.29 -0.55 8.34 8.88 2thiA1 PHE 80 HA -0.08 0.12 0.90 -0.75 4.62 4.81 2thiA1 PHE 80 HB2 -0.07 -0.02 0.06 -0.04 3.15 3.08 2thiA1 PHE 80 HB3 -0.05 0.01 -0.12 -0.04 3.06 2.86 2thiA1 PHE 80 HD2 -0.05 0.08 -0.13 -0.04 7.28 7.14 2thiA1 PHE 80 HE2 -0.03 0.05 -0.06 -0.04 7.38 7.31 2thiA1 PHE 80 HZ -0.06 -0.06 -0.14 -0.04 7.32 7.01 2thiA1 GLY 81 H 0.00 0.15 0.09 -0.55 8.43 8.13 2thiA1 GLY 81 HA2 -0.00 0.18 0.64 -0.51 4.01 4.32 2thiA1 GLY 81 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 2thiA1 SER 82 H 0.01 0.20 0.17 -0.55 8.46 8.29 2thiA1 SER 82 HA 0.02 0.13 0.37 -0.75 4.49 4.26 2thiA1 SER 82 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2thiA1 SER 82 HB3 0.01 -0.02 0.07 -0.04 3.93 3.96 2thiA1 GLN 83 H 0.02 -0.02 -0.50 -0.55 8.47 7.42 2thiA1 GLN 83 HA 0.02 0.13 0.47 -0.75 4.36 4.23 2thiA1 GLN 83 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 2thiA1 GLN 83 HB3 0.01 0.00 -0.06 -0.04 2.02 1.94 2thiA1 GLN 83 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.35 2thiA1 GLN 83 HG3 0.02 0.04 0.03 -0.04 2.39 2.43 2thiA1 GLN 83 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2thiA1 GLN 83 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2thiA1 ASP 84 H 0.06 0.51 -0.35 -0.55 8.40 8.08 2thiA1 ASP 84 HA 0.08 0.18 0.71 -0.75 4.63 4.85 2thiA1 ASP 84 HB2 0.22 0.05 0.06 -0.04 2.71 2.99 2thiA1 ASP 84 HB3 0.22 0.04 0.14 -0.04 2.70 3.05 2thiA1 ILE 85 H 0.05 0.25 -0.39 -0.55 8.25 7.61 2thiA1 ILE 85 HA -0.01 0.19 0.91 -0.75 4.18 4.52 2thiA1 ILE 85 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 2thiA1 ILE 85 HG12 -0.14 0.06 -0.21 -0.04 1.49 1.16 2thiA1 ILE 85 HG13 0.05 0.02 -0.30 -0.04 1.21 0.95 2thiA1 ILE 85 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.62 2thiA1 ILE 85 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.70 2thiA1 ASP 86 H -0.00 0.22 0.05 -0.55 8.40 8.12 2thiA1 ASP 86 HA 0.01 0.08 0.61 -0.75 4.63 4.58 2thiA1 ASP 86 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 2thiA1 ASP 86 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.62 2thiA1 GLN 87 H 0.01 0.18 0.18 -0.55 8.47 8.30 2thiA1 GLN 87 HA 0.01 0.00 0.39 -0.75 4.36 4.01 2thiA1 GLN 87 HB2 0.01 0.18 -0.10 -0.04 2.15 2.20 2thiA1 GLN 87 HB3 0.02 -0.08 0.21 -0.04 2.02 2.13 2thiA1 GLN 87 HG2 0.01 0.03 0.07 -0.04 2.40 2.46 2thiA1 GLN 87 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.28 2thiA1 GLN 87 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2thiA1 GLN 87 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 2thiA1 ALA 88 H -0.00 0.23 -0.15 -0.55 8.40 7.93 2thiA1 ALA 88 HA -0.02 0.13 0.30 -0.75 4.34 4.00 2thiA1 ALA 88 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 2thiA1 GLU 89 H 0.01 -0.01 -0.38 -0.55 8.60 7.68 2thiA1 GLU 89 HA 0.03 0.17 0.48 -0.75 4.29 4.22 2thiA1 GLU 89 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 2thiA1 GLU 89 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2thiA1 GLU 89 HG2 0.03 0.06 -0.31 -0.04 2.34 2.08 2thiA1 GLU 89 HG3 0.01 0.02 -0.05 -0.04 2.34 2.29 2thiA1 ASP 90 H 0.03 0.38 -0.34 -0.55 8.40 7.93 2thiA1 ASP 90 HA 0.15 0.06 0.55 -0.75 4.63 4.63 2thiA1 ASP 90 HB2 0.04 -0.07 0.11 -0.04 2.71 2.75 2thiA1 ASP 90 HB3 0.03 0.29 0.16 -0.04 2.70 3.14 2thiA1 VAL 91 H 0.01 0.16 -0.22 -0.55 8.24 7.64 2thiA1 VAL 91 HA -0.06 0.11 0.56 -0.75 4.13 3.99 2thiA1 VAL 91 HB -0.05 0.08 0.03 -0.04 2.12 2.13 2thiA1 VAL 91 HG13 -0.12 0.04 -0.04 -0.04 0.97 0.82 2thiA1 VAL 91 HG23 -0.05 -0.00 0.01 -0.04 0.95 0.87 2thiA1 LEU 92 H -0.18 0.57 0.29 -0.55 8.37 8.51 2thiA1 LEU 92 HA -0.18 0.14 0.47 -0.75 4.35 4.03 2thiA1 LEU 92 HB2 -0.41 -0.13 0.15 -0.04 1.64 1.21 2thiA1 LEU 92 HB3 -0.14 0.04 0.04 -0.04 1.64 1.53 2thiA1 LEU 92 HG -0.19 0.13 -0.16 -0.04 1.64 1.38 2thiA1 LEU 92 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.79 2thiA1 LEU 92 HD23 -0.54 0.02 -0.12 -0.04 0.89 0.20 2thiA1 PRO 93 HA -0.01 0.06 0.40 -0.51 4.44 4.38 2thiA1 PRO 93 HB2 0.08 0.03 0.13 -0.04 2.28 2.48 2thiA1 PRO 93 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 2thiA1 PRO 93 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 2thiA1 PRO 93 HG3 0.06 0.07 0.13 -0.04 2.03 2.25 2thiA1 PRO 93 HD2 0.08 0.10 0.22 -0.04 3.68 4.04 2thiA1 PRO 93 HD3 0.10 0.30 0.28 -0.04 3.65 4.29 2thiA1 PHE 94 H 0.21 0.20 -0.20 -0.55 8.34 8.00 2thiA1 PHE 94 HA -0.06 0.05 0.35 -0.75 4.62 4.21 2thiA1 PHE 94 HB2 -0.11 0.11 0.06 -0.04 3.15 3.16 2thiA1 PHE 94 HB3 -0.10 0.08 0.06 -0.04 3.06 3.06 2thiA1 PHE 94 HD2 -0.13 -0.09 -0.23 -0.04 7.28 6.78 2thiA1 PHE 94 HE2 -0.30 0.08 -0.17 -0.04 7.38 6.95 2thiA1 PHE 94 HZ -0.92 -0.03 -0.12 -0.04 7.32 6.21 2thiA1 ALA 95 H -0.72 0.30 -0.31 -0.55 8.40 7.13 2thiA1 ALA 95 HA -0.46 0.04 0.42 -0.75 4.34 3.59 2thiA1 ALA 95 HB3 -0.52 0.03 0.04 -0.04 1.41 0.92 2thiA1 LEU 96 H -0.17 0.47 -0.15 -0.55 8.37 7.97 2thiA1 LEU 96 HA -0.08 0.07 0.43 -0.75 4.35 4.01 2thiA1 LEU 96 HB2 -0.08 0.03 -0.00 -0.04 1.64 1.54 2thiA1 LEU 96 HB3 -0.05 0.12 0.05 -0.04 1.64 1.72 2thiA1 LEU 96 HG -0.03 -0.04 -0.14 -0.04 1.64 1.39 2thiA1 LEU 96 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 2thiA1 LEU 96 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2thiA1 GLN 97 H -0.04 0.44 -0.14 -0.55 8.47 8.19 2thiA1 GLN 97 HA 0.02 0.04 0.49 -0.75 4.36 4.15 2thiA1 GLN 97 HB2 0.03 0.10 0.07 -0.04 2.15 2.31 2thiA1 GLN 97 HB3 0.03 -0.05 0.01 -0.04 2.02 1.98 2thiA1 GLN 97 HG2 0.02 -0.06 -0.00 -0.04 2.40 2.31 2thiA1 GLN 97 HG3 0.01 0.20 0.06 -0.04 2.39 2.61 2thiA1 GLN 97 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2thiA1 GLN 97 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 2thiA1 GLY 98 H -0.01 0.38 -0.32 -0.55 8.43 7.92 2thiA1 GLY 98 HA2 0.08 0.04 0.51 -0.51 4.01 4.13 2thiA1 GLY 98 HA3 0.05 -0.00 0.34 -0.51 4.01 3.88 2thiA1 ALA 99 H 0.01 0.24 -0.82 -0.55 8.40 7.28 2thiA1 ALA 99 HA 0.06 0.08 0.68 -0.75 4.34 4.41 2thiA1 ALA 99 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2thiA1 LYS 100 H 0.06 0.38 -0.31 -0.55 8.42 7.99 2thiA1 LYS 100 HA 0.14 0.31 0.96 -0.75 4.32 4.98 2thiA1 LYS 100 HB2 0.06 0.15 0.09 -0.04 1.87 2.13 2thiA1 LYS 100 HB3 0.07 -0.17 -0.18 -0.04 1.79 1.47 2thiA1 LYS 100 HG2 0.05 -0.05 -0.39 -0.04 1.46 1.03 2thiA1 LYS 100 HG3 0.03 0.15 -0.06 -0.04 1.46 1.54 2thiA1 LYS 100 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 2thiA1 LYS 100 HD3 0.04 -0.04 -0.17 -0.04 1.68 1.46 2thiA1 LYS 100 HE2 0.02 -0.02 -0.14 -0.04 2.99 2.81 2thiA1 LYS 100 HE3 0.01 0.04 -0.19 -0.04 2.99 2.81 2thiA1 ARG 101 H 0.23 0.79 0.31 -0.55 8.46 9.24 2thiA1 ARG 101 HA 0.07 0.07 0.62 -0.75 4.34 4.35 2thiA1 ARG 101 HB2 0.04 0.11 -0.22 -0.04 1.90 1.79 2thiA1 ARG 101 HB3 0.02 0.02 -0.04 -0.04 1.80 1.76 2thiA1 ARG 101 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 2thiA1 ARG 101 HG3 0.01 -0.07 0.11 -0.04 1.67 1.68 2thiA1 ARG 101 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 2thiA1 ARG 101 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 2thiA1 ASN 102 H 0.06 0.17 0.13 -0.55 8.53 8.34 2thiA1 ASN 102 HA 0.05 0.03 0.33 -0.75 4.76 4.43 2thiA1 ASN 102 HB2 0.17 0.18 -0.02 -0.04 2.88 3.17 2thiA1 ASN 102 HB3 0.08 0.02 0.18 -0.04 2.79 3.02 2thiA1 ASN 102 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.87 2thiA1 ASN 102 HD22 0.05 0.07 -0.12 -0.04 7.74 7.69 2thiA1 GLY 103 H 0.07 0.03 -0.37 -0.55 8.43 7.62 2thiA1 GLY 103 HA2 0.05 -0.00 0.20 -0.51 4.01 3.75 2thiA1 GLY 103 HA3 0.04 0.08 0.38 -0.51 4.01 4.00 2thiA1 GLU 104 H 0.14 0.53 -0.41 -0.55 8.60 8.31 2thiA1 GLU 104 HA 0.00 0.16 0.92 -0.75 4.29 4.62 2thiA1 GLU 104 HB2 -0.01 0.06 -0.04 -0.04 2.09 2.06 2thiA1 GLU 104 HB3 -0.21 -0.03 0.02 -0.04 1.99 1.72 2thiA1 GLU 104 HG2 -0.00 -0.00 -0.19 -0.04 2.34 2.11 2thiA1 GLU 104 HG3 0.08 0.19 -0.21 -0.04 2.34 2.36 2thiA1 VAL 105 H -0.04 0.23 0.17 -0.55 8.24 8.05 2thiA1 VAL 105 HA 0.07 0.20 0.68 -0.75 4.13 4.32 2thiA1 VAL 105 HB 0.03 0.07 0.20 -0.04 2.12 2.38 2thiA1 VAL 105 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 2thiA1 VAL 105 HG23 0.00 0.01 -0.04 -0.04 0.95 0.87 2thiA1 TYR 106 H 0.23 0.80 0.33 -0.55 8.29 9.10 2thiA1 TYR 106 HA 0.22 0.17 0.98 -0.75 4.56 5.18 2thiA1 TYR 106 HB2 0.10 0.11 0.04 -0.04 3.06 3.26 2thiA1 TYR 106 HB3 0.14 -0.06 0.09 -0.04 2.98 3.11 2thiA1 TYR 106 HD2 0.08 0.05 -0.19 -0.04 7.15 7.04 2thiA1 TYR 106 HE2 0.03 0.10 -0.22 -0.04 6.85 6.73 2thiA1 GLY 107 H 0.08 0.20 -0.00 -0.55 8.43 8.16 2thiA1 GLY 107 HA2 0.09 0.31 0.52 -0.51 4.01 4.42 2thiA1 GLY 107 HA3 0.09 -0.04 0.17 -0.51 4.01 3.71 2thiA1 LEU 108 H -0.16 0.54 0.25 -0.55 8.37 8.46 2thiA1 LEU 108 HA -0.20 0.20 0.86 -0.75 4.35 4.46 2thiA1 LEU 108 HB2 -0.16 -0.05 0.11 -0.04 1.64 1.50 2thiA1 LEU 108 HB3 -0.18 0.08 0.00 -0.04 1.64 1.51 2thiA1 LEU 108 HG -0.80 0.03 -0.08 -0.04 1.64 0.75 2thiA1 LEU 108 HD13 -0.22 0.04 -0.19 -0.04 0.93 0.51 2thiA1 LEU 108 HD23 -0.67 0.01 -0.20 -0.04 0.89 -0.01 2thiA1 PRO 109 HA -0.04 0.03 0.38 -0.51 4.44 4.29 2thiA1 PRO 109 HB2 -0.10 -0.01 0.03 -0.04 2.28 2.16 2thiA1 PRO 109 HB3 -0.11 0.01 -0.05 -0.04 2.02 1.83 2thiA1 PRO 109 HG2 -0.13 -0.03 -0.27 -0.04 2.03 1.56 2thiA1 PRO 109 HG3 -0.09 0.15 -0.13 -0.04 2.03 1.92 2thiA1 PRO 109 HD2 -0.11 0.07 0.16 -0.04 3.68 3.76 2thiA1 PRO 109 HD3 -0.11 0.35 0.27 -0.04 3.65 4.12 2thiA1 GLN 110 H -0.02 0.63 0.47 -0.55 8.47 9.00 2thiA1 GLN 110 HA 0.01 0.22 1.08 -0.75 4.36 4.92 2thiA1 GLN 110 HB2 0.03 0.03 -0.01 -0.04 2.15 2.16 2thiA1 GLN 110 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 2thiA1 GLN 110 HG2 0.15 -0.07 -0.14 -0.04 2.40 2.30 2thiA1 GLN 110 HG3 0.11 0.16 0.11 -0.04 2.39 2.73 2thiA1 GLN 110 HE21 0.20 -0.15 -0.02 -0.04 6.97 6.96 2thiA1 GLN 110 HE22 0.21 0.44 0.07 -0.04 7.69 8.36 2thiA1 ILE 111 H -0.02 0.29 0.35 -0.55 8.25 8.32 2thiA1 ILE 111 HA 0.06 0.27 0.94 -0.75 4.18 4.71 2thiA1 ILE 111 HB -0.07 -0.12 0.06 -0.04 1.89 1.71 2thiA1 ILE 111 HG12 0.18 0.09 -0.14 -0.04 1.49 1.57 2thiA1 ILE 111 HG13 0.06 -0.10 -0.53 -0.04 1.21 0.61 2thiA1 ILE 111 HG23 0.07 0.01 -0.10 -0.04 0.93 0.87 2thiA1 ILE 111 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.56 2thiA1 LEU 112 H 0.11 0.91 0.35 -0.55 8.37 9.20 2thiA1 LEU 112 HA 0.15 0.29 1.03 -0.75 4.35 5.06 2thiA1 LEU 112 HB2 0.23 0.05 -0.02 -0.04 1.64 1.86 2thiA1 LEU 112 HB3 0.35 -0.02 0.01 -0.04 1.64 1.93 2thiA1 LEU 112 HG 0.02 -0.09 -0.42 -0.04 1.64 1.12 2thiA1 LEU 112 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 2thiA1 LEU 112 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 2thiA1 CYS 113 H 0.31 0.48 0.33 -0.55 8.50 9.06 2thiA1 CYS 113 HA 0.14 0.06 0.85 -0.75 4.58 4.88 2thiA1 CYS 113 HB2 -0.02 0.07 -0.21 -0.04 2.97 2.76 2thiA1 CYS 113 HB3 0.04 -0.07 0.04 -0.04 2.97 2.94 2thiA1 THR 114 H 0.11 0.22 0.28 -0.55 8.28 8.35 2thiA1 THR 114 HA 0.06 0.11 0.69 -0.75 4.39 4.49 2thiA1 THR 114 HB -0.83 0.04 -0.07 -0.04 4.32 3.41 2thiA1 THR 114 HG23 -0.18 -0.01 -0.21 -0.04 1.22 0.78 2thiA1 ASN 115 H -0.03 0.18 0.18 -0.55 8.53 8.32 2thiA1 ASN 115 HA -0.01 0.17 0.67 -0.75 4.76 4.83 2thiA1 ASN 115 HB2 -0.05 -0.02 0.15 -0.04 2.88 2.92 2thiA1 ASN 115 HB3 -0.11 0.08 -0.04 -0.04 2.79 2.68 2thiA1 ASN 115 HD21 0.00 0.01 -0.05 -0.04 7.03 6.96 2thiA1 ASN 115 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2thiA1 LEU 116 H -0.20 0.72 0.39 -0.55 8.37 8.73 2thiA1 LEU 116 HA -0.20 0.18 0.80 -0.75 4.35 4.38 2thiA1 LEU 116 HB2 -0.63 0.02 -0.07 -0.04 1.64 0.92 2thiA1 LEU 116 HB3 -0.57 -0.01 -0.08 -0.04 1.64 0.94 2thiA1 LEU 116 HG -0.15 -0.04 -0.41 -0.04 1.64 1.00 2thiA1 LEU 116 HD13 -0.37 -0.01 -0.13 -0.04 0.93 0.38 2thiA1 LEU 116 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.61 2thiA1 LEU 117 H -0.20 0.52 0.23 -0.55 8.37 8.37 2thiA1 LEU 117 HA -0.17 0.18 0.98 -0.75 4.35 4.59 2thiA1 LEU 117 HB2 -0.08 -0.07 -0.06 -0.04 1.64 1.39 2thiA1 LEU 117 HB3 -0.02 0.08 0.12 -0.04 1.64 1.78 2thiA1 LEU 117 HG 0.09 0.06 -0.38 -0.04 1.64 1.36 2thiA1 LEU 117 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2thiA1 LEU 117 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.62 2thiA1 PHE 118 H -0.06 1.07 0.40 -0.55 8.34 9.20 2thiA1 PHE 118 HA 0.08 0.35 1.03 -0.75 4.62 5.33 2thiA1 PHE 118 HB2 -0.23 -0.05 0.12 -0.04 3.15 2.95 2thiA1 PHE 118 HB3 0.03 0.02 -0.04 -0.04 3.06 3.04 2thiA1 PHE 118 HD2 -0.27 0.06 -0.20 -0.04 7.28 6.83 2thiA1 PHE 118 HE2 -0.26 -0.01 -0.29 -0.04 7.38 6.77 2thiA1 PHE 118 HZ -0.24 -0.05 -0.14 -0.04 7.32 6.85 2thiA1 TYR 119 H 0.07 0.68 0.35 -0.55 8.29 8.84 2thiA1 TYR 119 HA 0.40 0.15 0.71 -0.75 4.56 5.07 2thiA1 TYR 119 HB2 0.15 -0.01 0.11 -0.04 3.06 3.26 2thiA1 TYR 119 HB3 0.11 0.01 -0.20 -0.04 2.98 2.85 2thiA1 TYR 119 HD2 0.05 0.13 -0.24 -0.04 7.15 7.05 2thiA1 TYR 119 HE2 -0.02 0.04 -0.22 -0.04 6.85 6.61 2thiA1 ARG 120 H 0.41 0.19 0.17 -0.55 8.46 8.68 2thiA1 ARG 120 HA 0.11 0.18 0.77 -0.75 4.34 4.65 2thiA1 ARG 120 HB2 0.14 -0.06 0.16 -0.04 1.90 2.10 2thiA1 ARG 120 HB3 0.07 -0.03 0.11 -0.04 1.80 1.91 2thiA1 ARG 120 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 2thiA1 ARG 120 HG3 0.14 0.03 0.00 -0.04 1.67 1.80 2thiA1 ARG 120 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 2thiA1 ARG 120 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 2thiA1 LYS 121 H -0.05 0.57 0.32 -0.55 8.42 8.70 2thiA1 LYS 121 HA -0.06 0.05 0.24 -0.75 4.32 3.80 2thiA1 LYS 121 HB2 -0.08 0.30 0.19 -0.04 1.87 2.23 2thiA1 LYS 121 HB3 -0.02 -0.14 0.13 -0.04 1.79 1.72 2thiA1 LYS 121 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.22 2thiA1 LYS 121 HG3 -0.06 0.04 -0.04 -0.04 1.46 1.37 2thiA1 LYS 121 HD2 -0.06 0.07 0.05 -0.04 1.69 1.70 2thiA1 LYS 121 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.54 2thiA1 LYS 121 HE2 -0.04 0.06 0.00 -0.04 2.99 2.98 2thiA1 LYS 121 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 2thiA1 GLY 122 H 0.04 0.07 -0.08 -0.55 8.43 7.92 2thiA1 GLY 122 HA2 0.05 0.10 0.49 -0.51 4.01 4.14 2thiA1 GLY 122 HA3 0.04 -0.02 0.31 -0.51 4.01 3.83 2thiA1 ASP 123 H 0.13 0.25 -0.22 -0.55 8.40 8.02 2thiA1 ASP 123 HA 0.08 -0.05 0.45 -0.75 4.63 4.35 2thiA1 ASP 123 HB2 0.14 -0.01 0.15 -0.04 2.71 2.94 2thiA1 ASP 123 HB3 0.27 0.11 0.24 -0.04 2.70 3.28 2thiA1 LEU 124 H 0.04 0.26 0.37 -0.55 8.37 8.50 2thiA1 LEU 124 HA 0.01 0.15 0.39 -0.75 4.35 4.14 2thiA1 LEU 124 HB2 0.01 -0.06 0.11 -0.04 1.64 1.66 2thiA1 LEU 124 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.60 2thiA1 LEU 124 HG 0.04 0.37 0.16 -0.04 1.64 2.18 2thiA1 LEU 124 HD13 0.02 -0.03 0.03 -0.04 0.93 0.92 2thiA1 LEU 124 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 2thiA1 LYS 125 H -0.00 0.10 0.02 -0.55 8.42 7.98 2thiA1 LYS 125 HA -0.03 0.07 0.36 -0.75 4.32 3.96 2thiA1 LYS 125 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 2thiA1 LYS 125 HB3 -0.02 0.08 -0.03 -0.04 1.79 1.78 2thiA1 LYS 125 HG2 -0.01 0.02 0.05 -0.04 1.46 1.47 2thiA1 LYS 125 HG3 -0.00 -0.06 0.08 -0.04 1.46 1.43 2thiA1 LYS 125 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2thiA1 LYS 125 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2thiA1 LYS 125 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2thiA1 LYS 125 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2thiA1 ILE 126 H -0.07 0.09 -0.46 -0.55 8.25 7.26 2thiA1 ILE 126 HA -0.10 0.08 0.42 -0.75 4.18 3.83 2thiA1 ILE 126 HB -0.09 0.12 0.01 -0.04 1.89 1.89 2thiA1 ILE 126 HG12 0.01 -0.12 -0.07 -0.04 1.49 1.26 2thiA1 ILE 126 HG13 0.08 0.12 -0.04 -0.04 1.21 1.32 2thiA1 ILE 126 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 2thiA1 ILE 126 HD13 0.00 0.01 -0.14 -0.04 0.88 0.72 2thiA1 GLY 127 H -0.42 0.20 -0.16 -0.55 8.43 7.51 2thiA1 GLY 127 HA2 -1.22 0.05 0.25 -0.51 4.01 2.58 2thiA1 GLY 127 HA3 -0.61 0.03 0.27 -0.51 4.01 3.19 2thiA1 GLN 128 H -0.17 0.21 -0.71 -0.55 8.47 7.25 2thiA1 GLN 128 HA -0.07 0.17 0.77 -0.75 4.36 4.47 2thiA1 GLN 128 HB2 -0.04 -0.09 0.09 -0.04 2.15 2.07 2thiA1 GLN 128 HB3 -0.05 -0.03 -0.04 -0.04 2.02 1.86 2thiA1 GLN 128 HG2 -0.07 0.22 -0.03 -0.04 2.40 2.48 2thiA1 GLN 128 HG3 -0.05 -0.03 -0.13 -0.04 2.39 2.14 2thiA1 GLN 128 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 2thiA1 GLN 128 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.66 2thiA1 VAL 129 H -0.13 0.46 -0.20 -0.55 8.24 7.81 2thiA1 VAL 129 HA -0.03 -0.05 0.43 -0.75 4.13 3.71 2thiA1 VAL 129 HB -0.08 0.16 0.01 -0.04 2.12 2.17 2thiA1 VAL 129 HG13 -0.02 -0.09 -0.19 -0.04 0.97 0.62 2thiA1 VAL 129 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.82 2thiA1 ASP 130 H -0.01 -0.10 0.22 -0.55 8.40 7.96 2thiA1 ASP 130 HA -0.02 0.36 0.99 -0.75 4.63 5.21 2thiA1 ASP 130 HB2 0.00 -0.07 0.10 -0.04 2.71 2.70 2thiA1 ASP 130 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.64 2thiA1 ASN 131 H 0.01 -0.02 0.25 -0.55 8.53 8.23 2thiA1 ASN 131 HA -0.02 0.28 0.87 -0.75 4.76 5.13 2thiA1 ASN 131 HB2 0.07 0.19 0.13 -0.04 2.88 3.23 2thiA1 ASN 131 HB3 0.05 0.05 -0.06 -0.04 2.79 2.79 2thiA1 ASN 131 HD21 0.07 0.03 0.05 -0.04 7.03 7.14 2thiA1 ASN 131 HD22 0.04 0.04 -0.06 -0.04 7.74 7.72 2thiA1 ILE 132 H -0.13 0.55 0.18 -0.55 8.25 8.29 2thiA1 ILE 132 HA -0.10 0.08 0.28 -0.75 4.18 3.69 2thiA1 ILE 132 HB -0.22 0.02 0.04 -0.04 1.89 1.69 2thiA1 ILE 132 HG12 -0.51 0.07 0.06 -0.04 1.49 1.07 2thiA1 ILE 132 HG13 -1.07 -0.05 -0.22 -0.04 1.21 -0.18 2thiA1 ILE 132 HG23 -0.14 0.06 -0.01 -0.04 0.93 0.80 2thiA1 ILE 132 HD13 -0.36 0.01 0.02 -0.04 0.88 0.51 2thiA1 TYR 133 H -0.08 0.13 -0.36 -0.55 8.29 7.43 2thiA1 TYR 133 HA 0.05 0.15 0.51 -0.75 4.56 4.52 2thiA1 TYR 133 HB2 0.01 -0.01 0.02 -0.04 3.06 3.04 2thiA1 TYR 133 HB3 0.03 0.04 -0.02 -0.04 2.98 2.98 2thiA1 TYR 133 HD2 -0.03 0.03 -0.11 -0.04 7.15 7.01 2thiA1 TYR 133 HE2 -0.04 -0.00 -0.22 -0.04 6.85 6.55 2thiA1 GLU 134 H 0.13 0.13 -0.02 -0.55 8.60 8.29 2thiA1 GLU 134 HA 0.08 0.09 0.45 -0.75 4.29 4.15 2thiA1 GLU 134 HB2 0.03 -0.04 0.19 -0.04 2.09 2.23 2thiA1 GLU 134 HB3 0.02 0.11 0.09 -0.04 1.99 2.17 2thiA1 GLU 134 HG2 0.05 0.05 0.06 -0.04 2.34 2.46 2thiA1 GLU 134 HG3 0.08 -0.07 0.12 -0.04 2.34 2.42 2thiA1 LEU 135 H 0.03 0.26 -0.44 -0.55 8.37 7.67 2thiA1 LEU 135 HA 0.01 0.08 0.33 -0.75 4.35 4.01 2thiA1 LEU 135 HB2 -0.02 0.05 -0.07 -0.04 1.64 1.56 2thiA1 LEU 135 HB3 -0.00 0.18 0.01 -0.04 1.64 1.78 2thiA1 LEU 135 HG -0.02 0.00 -0.14 -0.04 1.64 1.44 2thiA1 LEU 135 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.71 2thiA1 LEU 135 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2thiA1 TYR 136 H 0.16 0.29 -0.29 -0.55 8.29 7.89 2thiA1 TYR 136 HA -0.01 0.06 0.44 -0.75 4.56 4.30 2thiA1 TYR 136 HB2 -0.02 0.10 0.17 -0.04 3.06 3.26 2thiA1 TYR 136 HB3 0.04 0.13 0.19 -0.04 2.98 3.30 2thiA1 TYR 136 HD2 0.02 0.05 -0.05 -0.04 7.15 7.12 2thiA1 TYR 136 HE2 0.01 0.00 -0.14 -0.04 6.85 6.68 2thiA1 LYS 137 H 0.11 0.40 -0.22 -0.55 8.42 8.15 2thiA1 LYS 137 HA -0.08 -0.01 0.33 -0.75 4.32 3.80 2thiA1 LYS 137 HB2 0.03 0.20 0.09 -0.04 1.87 2.14 2thiA1 LYS 137 HB3 0.00 -0.04 0.06 -0.04 1.79 1.78 2thiA1 LYS 137 HG2 0.07 -0.05 0.03 -0.04 1.46 1.47 2thiA1 LYS 137 HG3 0.12 0.17 0.07 -0.04 1.46 1.79 2thiA1 LYS 137 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 2thiA1 LYS 137 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2thiA1 LYS 137 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 2thiA1 LYS 137 HE3 0.08 -0.04 -0.09 -0.04 2.99 2.91 2thiA1 LYS 138 H -0.02 0.22 -0.70 -0.55 8.42 7.37 2thiA1 LYS 138 HA -0.03 0.14 0.88 -0.75 4.32 4.56 2thiA1 LYS 138 HB2 -0.01 0.09 0.05 -0.04 1.87 1.96 2thiA1 LYS 138 HB3 -0.01 -0.07 -0.07 -0.04 1.79 1.59 2thiA1 LYS 138 HG2 -0.01 0.15 -0.08 -0.04 1.46 1.48 2thiA1 LYS 138 HG3 -0.02 0.03 -0.10 -0.04 1.46 1.33 2thiA1 LYS 138 HD2 -0.02 -0.08 -0.05 -0.04 1.69 1.50 2thiA1 LYS 138 HD3 -0.02 0.08 -0.12 -0.04 1.68 1.58 2thiA1 LYS 138 HE2 -0.02 0.08 -0.04 -0.04 2.99 2.97 2thiA1 LYS 138 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.83 2thiA1 ILE 139 H -0.05 0.32 0.10 -0.55 8.25 8.06 2thiA1 ILE 139 HA -0.03 0.19 1.02 -0.75 4.18 4.61 2thiA1 ILE 139 HB 0.00 -0.09 0.07 -0.04 1.89 1.83 2thiA1 ILE 139 HG12 0.01 0.25 0.09 -0.04 1.49 1.80 2thiA1 ILE 139 HG13 0.00 0.18 -0.12 -0.04 1.21 1.23 2thiA1 ILE 139 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 2thiA1 ILE 139 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 2thiA1 GLY 140 H -0.23 0.45 0.14 -0.55 8.43 8.23 2thiA1 GLY 140 HA2 -0.73 0.03 0.34 -0.51 4.01 3.14 2thiA1 GLY 140 HA3 -0.25 -0.01 0.31 -0.51 4.01 3.55 2thiA1 THR 141 H -0.16 0.03 0.12 -0.55 8.28 7.73 2thiA1 THR 141 HA 0.05 0.09 0.35 -0.75 4.39 4.12 2thiA1 THR 141 HB -0.04 -0.06 0.06 -0.04 4.32 4.23 2thiA1 THR 141 HG23 0.00 0.04 -0.10 -0.04 1.22 1.13 2thiA1 SER 142 H -0.05 0.77 0.35 -0.55 8.46 8.98 2thiA1 SER 142 HA -0.18 -0.01 0.58 -0.75 4.49 4.12 2thiA1 SER 142 HB2 -0.02 0.20 -0.20 -0.04 3.95 3.89 2thiA1 SER 142 HB3 -0.02 0.02 -0.07 -0.04 3.93 3.83 2thiA1 HIS 143 H -0.16 0.11 0.20 -0.55 8.41 8.01 2thiA1 HIS 143 HA 0.01 0.14 0.58 -0.75 4.63 4.61 2thiA1 HIS 143 HB2 -0.00 -0.03 0.12 -0.04 3.26 3.31 2thiA1 HIS 143 HB3 -0.00 -0.05 0.05 -0.04 3.20 3.15 2thiA1 HIS 143 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.95 2thiA1 HIS 143 HE1 -0.00 -0.07 -0.02 -0.04 7.75 7.61 2thiA1 SER 144 H 0.04 0.09 0.07 -0.55 8.46 8.12 2thiA1 SER 144 HA 0.03 0.20 0.98 -0.75 4.49 4.94 2thiA1 SER 144 HB2 -0.02 -0.16 0.10 -0.04 3.95 3.83 2thiA1 SER 144 HB3 0.01 0.02 0.04 -0.04 3.93 3.97 2thiA1 GLU 145 H -0.01 0.11 0.16 -0.55 8.60 8.31 2thiA1 GLU 145 HA -0.01 0.22 0.78 -0.75 4.29 4.53 2thiA1 GLU 145 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2thiA1 GLU 145 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.06 2thiA1 GLU 145 HG2 0.01 0.08 -0.09 -0.04 2.34 2.29 2thiA1 GLU 145 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 2thiA1 GLN 146 H -0.05 -0.04 -0.17 -0.55 8.47 7.66 2thiA1 GLN 146 HA -0.09 0.01 0.40 -0.75 4.36 3.92 2thiA1 GLN 146 HB2 -0.12 0.09 -0.07 -0.04 2.15 2.01 2thiA1 GLN 146 HB3 -0.07 -0.08 0.04 -0.04 2.02 1.87 2thiA1 GLN 146 HG2 -0.06 -0.16 -0.04 -0.04 2.40 2.09 2thiA1 GLN 146 HG3 -0.12 0.27 -0.27 -0.04 2.39 2.22 2thiA1 GLN 146 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 2thiA1 GLN 146 HE22 -0.03 -0.09 0.01 -0.04 7.69 7.53 2thiA1 ILE 147 H -0.20 0.13 0.09 -0.55 8.25 7.72 2thiA1 ILE 147 HA -0.39 0.14 0.74 -0.75 4.18 3.92 2thiA1 ILE 147 HB -0.38 -0.06 0.13 -0.04 1.89 1.54 2thiA1 ILE 147 HG12 -0.14 0.07 -0.28 -0.04 1.49 1.10 2thiA1 ILE 147 HG13 -0.15 0.04 -0.20 -0.04 1.21 0.86 2thiA1 ILE 147 HG23 -0.76 -0.00 -0.10 -0.04 0.93 0.03 2thiA1 ILE 147 HD13 -0.18 -0.03 -0.14 -0.04 0.88 0.50 2thiA1 PRO 148 HA -0.71 0.08 0.34 -0.51 4.44 3.64 2thiA1 PRO 148 HB2 -0.62 0.13 0.02 -0.04 2.28 1.76 2thiA1 PRO 148 HB3 -2.56 -0.08 0.04 -0.04 2.02 -0.62 2thiA1 PRO 148 HG2 -0.47 0.13 -0.10 -0.04 2.03 1.55 2thiA1 PRO 148 HG3 -0.83 -0.03 0.01 -0.04 2.03 1.13 2thiA1 PRO 148 HD2 -0.46 0.08 0.42 -0.04 3.68 3.67 2thiA1 PRO 148 HD3 -0.94 0.01 -0.03 -0.04 3.65 2.66 2thiA1 PRO 149 HA -0.09 0.05 0.39 -0.51 4.44 4.29 2thiA1 PRO 149 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 2thiA1 PRO 149 HB3 -0.01 0.07 0.18 -0.04 2.02 2.23 2thiA1 PRO 149 HG2 0.07 0.04 0.01 -0.04 2.03 2.10 2thiA1 PRO 149 HG3 -0.01 0.15 0.11 -0.04 2.03 2.24 2thiA1 PRO 149 HD2 -0.06 0.03 0.09 -0.04 3.68 3.70 2thiA1 PRO 149 HD3 -0.15 0.05 0.18 -0.04 3.65 3.69 2thiA1 PRO 150 HA -0.07 0.04 0.40 -0.51 4.44 4.31 2thiA1 PRO 150 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.22 2thiA1 PRO 150 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.03 2thiA1 PRO 150 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 2thiA1 PRO 150 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 2thiA1 PRO 150 HD2 -0.02 0.13 0.16 -0.04 3.68 3.91 2thiA1 PRO 150 HD3 -0.05 0.11 0.17 -0.04 3.65 3.83 2thiA1 GLN 151 H -0.04 0.05 0.10 -0.55 8.47 8.03 2thiA1 GLN 151 HA -0.03 0.15 0.38 -0.75 4.36 4.10 2thiA1 GLN 151 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.09 2thiA1 GLN 151 HB3 -0.03 -0.09 0.14 -0.04 2.02 2.00 2thiA1 GLN 151 HG2 -0.02 -0.00 -0.32 -0.04 2.40 2.02 2thiA1 GLN 151 HG3 -0.04 0.24 0.02 -0.04 2.39 2.57 2thiA1 GLN 151 HE21 -0.02 -0.05 0.00 -0.04 6.97 6.87 2thiA1 GLN 151 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 2thiA1 ASN 152 H 0.01 0.43 0.24 -0.55 8.53 8.67 2thiA1 ASN 152 HA 0.05 0.34 0.05 -0.75 4.76 4.45 2thiA1 ASN 152 HB2 0.01 -0.04 -0.21 -0.04 2.88 2.60 2thiA1 ASN 152 HB3 0.02 0.08 0.15 -0.04 2.79 3.00 2thiA1 ASN 152 HD21 0.04 -0.07 0.07 -0.04 7.03 7.02 2thiA1 ASN 152 HD22 0.02 -0.01 0.07 -0.04 7.74 7.78 2thiA1 LYS 153 H 0.04 0.32 -0.18 -0.55 8.42 8.04 2thiA1 LYS 153 HA 0.04 0.14 0.84 -0.75 4.32 4.59 2thiA1 LYS 153 HB2 0.02 -0.02 -0.24 -0.04 1.87 1.59 2thiA1 LYS 153 HB3 0.02 -0.05 -0.08 -0.04 1.79 1.64 2thiA1 LYS 153 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 2thiA1 LYS 153 HG3 0.03 0.21 -0.42 -0.04 1.46 1.24 2thiA1 LYS 153 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 2thiA1 LYS 153 HD3 0.02 0.00 -0.14 -0.04 1.68 1.52 2thiA1 LYS 153 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 2thiA1 LYS 153 HE3 0.07 0.03 -0.00 -0.04 2.99 3.05 2thiA1 GLY 154 H 0.03 0.18 0.17 -0.55 8.43 8.26 2thiA1 GLY 154 HA2 0.01 0.20 0.44 -0.51 4.01 4.15 2thiA1 GLY 154 HA3 0.03 0.15 0.76 -0.51 4.01 4.44 2thiA1 LEU 155 H 0.05 0.64 0.34 -0.55 8.37 8.86 2thiA1 LEU 155 HA 0.11 0.14 1.02 -0.75 4.35 4.87 2thiA1 LEU 155 HB2 0.06 -0.03 -0.10 -0.04 1.64 1.52 2thiA1 LEU 155 HB3 0.05 0.01 -0.29 -0.04 1.64 1.37 2thiA1 LEU 155 HG 0.06 -0.03 -0.61 -0.04 1.64 1.02 2thiA1 LEU 155 HD13 0.05 0.02 -0.19 -0.04 0.93 0.76 2thiA1 LEU 155 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 2thiA1 LEU 156 H 0.17 0.80 0.38 -0.55 8.37 9.17 2thiA1 LEU 156 HA 0.19 0.18 0.92 -0.75 4.35 4.88 2thiA1 LEU 156 HB2 0.29 -0.02 0.19 -0.04 1.64 2.06 2thiA1 LEU 156 HB3 0.20 -0.09 0.00 -0.04 1.64 1.71 2thiA1 LEU 156 HG 0.23 0.03 -0.20 -0.04 1.64 1.65 2thiA1 LEU 156 HD13 0.21 0.01 -0.17 -0.04 0.93 0.93 2thiA1 LEU 156 HD23 0.30 0.01 -0.09 -0.04 0.89 1.08 2thiA1 ILE 157 H 0.14 0.38 0.14 -0.55 8.25 8.36 2thiA1 ILE 157 HA 0.08 0.16 0.54 -0.75 4.18 4.21 2thiA1 ILE 157 HB 0.01 0.07 -0.10 -0.04 1.89 1.83 2thiA1 ILE 157 HG12 -0.03 -0.01 -0.27 -0.04 1.49 1.14 2thiA1 ILE 157 HG13 -0.08 0.10 0.15 -0.04 1.21 1.34 2thiA1 ILE 157 HG23 0.03 0.00 -0.20 -0.04 0.93 0.72 2thiA1 ILE 157 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 2thiA1 ASN 158 H -0.02 0.19 0.16 -0.55 8.53 8.31 2thiA1 ASN 158 HA 0.02 0.25 0.94 -0.75 4.76 5.22 2thiA1 ASN 158 HB2 -0.04 -0.03 0.12 -0.04 2.88 2.88 2thiA1 ASN 158 HB3 -0.09 -0.04 0.26 -0.04 2.79 2.88 2thiA1 ASN 158 HD21 -0.11 -0.02 0.02 -0.04 7.03 6.88 2thiA1 ASN 158 HD22 -0.12 -0.01 0.09 -0.04 7.74 7.66 2thiA1 MET 159 H 0.02 0.63 0.22 -0.55 8.47 8.79 2thiA1 MET 159 HA -0.00 0.12 0.83 -0.75 4.52 4.72 2thiA1 MET 159 HB2 0.02 0.08 -0.03 -0.04 2.15 2.18 2thiA1 MET 159 HB3 0.01 -0.07 0.09 -0.04 2.03 2.02 2thiA1 MET 159 HG2 -0.00 0.01 -0.20 -0.04 2.63 2.39 2thiA1 MET 159 HG3 0.01 -0.00 -0.39 -0.04 2.56 2.14 2thiA1 MET 159 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 2thiA1 ALA 160 H -0.01 0.04 -0.11 -0.55 8.40 7.78 2thiA1 ALA 160 HA -0.00 0.09 0.68 -0.75 4.34 4.35 2thiA1 ALA 160 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2thiA1 GLY 161 H -0.02 0.14 0.10 -0.55 8.43 8.11 2thiA1 GLY 161 HA2 -0.03 -0.01 0.43 -0.51 4.01 3.89 2thiA1 GLY 161 HA3 -0.04 0.13 0.62 -0.51 4.01 4.21 2thiA1 GLY 162 H -0.01 0.19 0.16 -0.55 8.43 8.22 2thiA1 GLY 162 HA2 -0.00 0.13 0.37 -0.51 4.01 4.00 2thiA1 GLY 162 HA3 -0.00 0.10 0.36 -0.51 4.01 3.95 2thiA1 THR 163 H 0.02 0.09 -0.20 -0.55 8.28 7.63 2thiA1 THR 163 HA 0.12 0.12 0.51 -0.75 4.39 4.38 2thiA1 THR 163 HB 0.02 0.02 0.01 -0.04 4.32 4.34 2thiA1 THR 163 HG23 0.28 0.01 -0.06 -0.04 1.22 1.41 2thiA1 THR 164 H 0.02 0.22 -0.24 -0.55 8.28 7.73 2thiA1 THR 164 HA 0.09 0.01 0.39 -0.75 4.39 4.13 2thiA1 THR 164 HB 0.01 0.24 -0.08 -0.04 4.32 4.45 2thiA1 THR 164 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2thiA1 LYS 165 H 0.04 0.38 -0.25 -0.55 8.42 8.05 2thiA1 LYS 165 HA 0.07 0.08 0.38 -0.75 4.32 4.09 2thiA1 LYS 165 HB2 0.03 0.02 0.03 -0.04 1.87 1.92 2thiA1 LYS 165 HB3 0.04 -0.03 -0.05 -0.04 1.79 1.72 2thiA1 LYS 165 HG2 0.03 0.04 -0.03 -0.04 1.46 1.45 2thiA1 LYS 165 HG3 0.02 0.17 -0.10 -0.04 1.46 1.51 2thiA1 LYS 165 HD2 0.00 -0.10 -0.10 -0.04 1.69 1.46 2thiA1 LYS 165 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2thiA1 LYS 165 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 2thiA1 LYS 165 HE3 0.01 0.25 0.02 -0.04 2.99 3.22 2thiA1 ALA 166 H 0.10 0.42 -0.23 -0.55 8.40 8.14 2thiA1 ALA 166 HA 0.20 0.01 0.34 -0.75 4.34 4.14 2thiA1 ALA 166 HB3 0.23 0.02 0.09 -0.04 1.41 1.72 2thiA1 SER 167 H 0.20 0.51 -0.29 -0.55 8.46 8.33 2thiA1 SER 167 HA 0.30 0.01 0.46 -0.75 4.49 4.51 2thiA1 SER 167 HB2 0.25 0.14 0.15 -0.04 3.95 4.45 2thiA1 SER 167 HB3 0.37 -0.07 -0.03 -0.04 3.93 4.17 2thiA1 MET 168 H 0.13 0.61 -0.10 -0.55 8.47 8.57 2thiA1 MET 168 HA -0.02 -0.01 0.48 -0.75 4.52 4.22 2thiA1 MET 168 HB2 0.07 0.12 0.16 -0.04 2.15 2.47 2thiA1 MET 168 HB3 0.02 -0.05 0.03 -0.04 2.03 1.98 2thiA1 MET 168 HG2 0.03 -0.08 0.03 -0.04 2.63 2.56 2thiA1 MET 168 HG3 0.08 0.12 0.08 -0.04 2.56 2.80 2thiA1 MET 168 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.97 2thiA1 TYR 169 H 0.23 0.54 -0.26 -0.55 8.29 8.24 2thiA1 TYR 169 HA 0.04 0.02 0.37 -0.75 4.56 4.24 2thiA1 TYR 169 HB2 0.09 0.06 0.06 -0.04 3.06 3.22 2thiA1 TYR 169 HB3 0.17 0.15 0.14 -0.04 2.98 3.40 2thiA1 TYR 169 HD2 0.15 0.05 -0.13 -0.04 7.15 7.17 2thiA1 TYR 169 HE2 0.13 0.03 -0.04 -0.04 6.85 6.93 2thiA1 LEU 170 H 0.22 0.46 -0.12 -0.55 8.37 8.38 2thiA1 LEU 170 HA 0.00 -0.00 0.44 -0.75 4.35 4.04 2thiA1 LEU 170 HB2 0.18 0.11 0.16 -0.04 1.64 2.05 2thiA1 LEU 170 HB3 -0.19 -0.01 0.02 -0.04 1.64 1.42 2thiA1 LEU 170 HG 0.15 0.10 0.10 -0.04 1.64 1.94 2thiA1 LEU 170 HD13 -0.66 -0.01 -0.02 -0.04 0.93 0.19 2thiA1 LEU 170 HD23 -0.68 -0.01 0.02 -0.04 0.89 0.17 2thiA1 GLU 171 H -0.15 0.60 -0.12 -0.55 8.60 8.38 2thiA1 GLU 171 HA -0.26 0.03 0.48 -0.75 4.29 3.79 2thiA1 GLU 171 HB2 -0.24 0.09 0.17 -0.04 2.09 2.07 2thiA1 GLU 171 HB3 -0.27 -0.04 0.02 -0.04 1.99 1.66 2thiA1 GLU 171 HG2 -1.18 -0.05 0.03 -0.04 2.34 1.10 2thiA1 GLU 171 HG3 -1.14 0.14 0.04 -0.04 2.34 1.33 2thiA1 ALA 172 H -0.11 0.58 -0.24 -0.55 8.40 8.09 2thiA1 ALA 172 HA -0.08 -0.04 0.46 -0.75 4.34 3.93 2thiA1 ALA 172 HB3 -0.11 0.04 0.13 -0.04 1.41 1.43 2thiA1 LEU 173 H -0.16 0.56 -0.11 -0.55 8.37 8.12 2thiA1 LEU 173 HA -0.11 -0.08 0.41 -0.75 4.35 3.80 2thiA1 LEU 173 HB2 -0.27 0.09 0.15 -0.04 1.64 1.57 2thiA1 LEU 173 HB3 0.08 0.15 0.14 -0.04 1.64 1.98 2thiA1 LEU 173 HG 0.04 0.01 -0.05 -0.04 1.64 1.60 2thiA1 LEU 173 HD13 -0.06 -0.04 0.08 -0.04 0.93 0.88 2thiA1 LEU 173 HD23 0.18 0.00 0.02 -0.04 0.89 1.05 2thiA1 ILE 174 H 0.03 0.43 -0.25 -0.55 8.25 7.91 2thiA1 ILE 174 HA -0.03 0.11 0.46 -0.75 4.18 3.96 2thiA1 ILE 174 HB 0.03 0.15 0.15 -0.04 1.89 2.19 2thiA1 ILE 174 HG12 -0.19 0.01 0.14 -0.04 1.49 1.41 2thiA1 ILE 174 HG13 0.16 0.12 0.13 -0.04 1.21 1.58 2thiA1 ILE 174 HG23 0.08 0.01 -0.28 -0.04 0.93 0.70 2thiA1 ILE 174 HD13 0.05 -0.01 0.10 -0.04 0.88 0.98 2thiA1 ASP 175 H -0.03 0.37 -0.17 -0.55 8.40 8.03 2thiA1 ASP 175 HA -0.01 0.05 0.42 -0.75 4.63 4.33 2thiA1 ASP 175 HB2 -0.03 0.15 0.17 -0.04 2.71 2.96 2thiA1 ASP 175 HB3 -0.01 -0.18 0.02 -0.04 2.70 2.49 2thiA1 VAL 176 H -0.03 0.49 -0.20 -0.55 8.24 7.95 2thiA1 VAL 176 HA -0.00 -0.04 0.41 -0.75 4.13 3.74 2thiA1 VAL 176 HB -0.03 0.08 0.16 -0.04 2.12 2.29 2thiA1 VAL 176 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 2thiA1 VAL 176 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 2thiA1 THR 177 H -0.02 0.54 0.06 -0.55 8.28 8.31 2thiA1 THR 177 HA -0.01 0.00 0.40 -0.75 4.39 4.03 2thiA1 THR 177 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 2thiA1 THR 177 HG23 -0.01 0.00 0.10 -0.04 1.22 1.27 2thiA1 GLY 178 H -0.01 0.22 -0.86 -0.55 8.43 7.23 2thiA1 GLY 178 HA2 -0.00 0.12 0.25 -0.51 4.01 3.87 2thiA1 GLY 178 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.83 2thiA1 GLN 179 H -0.02 0.12 -0.48 -0.55 8.47 7.54 2thiA1 GLN 179 HA 0.01 0.14 0.98 -0.75 4.36 4.74 2thiA1 GLN 179 HB2 -0.02 0.11 -0.14 -0.04 2.15 2.06 2thiA1 GLN 179 HB3 -0.06 -0.08 -0.02 -0.04 2.02 1.83 2thiA1 GLN 179 HG2 -0.03 -0.07 -0.05 -0.04 2.40 2.21 2thiA1 GLN 179 HG3 -0.03 0.10 -0.10 -0.04 2.39 2.31 2thiA1 GLN 179 HE21 0.01 -0.02 0.04 -0.04 6.97 6.95 2thiA1 GLN 179 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 2thiA1 TYR 180 H 0.11 0.16 0.11 -0.55 8.29 8.12 2thiA1 TYR 180 HA -0.07 0.09 0.60 -0.75 4.56 4.42 2thiA1 TYR 180 HB2 -0.03 0.05 0.00 -0.04 3.06 3.05 2thiA1 TYR 180 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.96 2thiA1 TYR 180 HD2 -0.01 -0.02 -0.15 -0.04 7.15 6.93 2thiA1 TYR 180 HE2 0.05 -0.00 -0.13 -0.04 6.85 6.73 2thiA1 THR 181 H -0.90 0.33 0.25 -0.55 8.28 7.41 2thiA1 THR 181 HA -0.42 0.14 0.74 -0.75 4.39 4.09 2thiA1 THR 181 HB -0.32 0.15 -0.12 -0.04 4.32 3.98 2thiA1 THR 181 HG23 -0.85 0.06 -0.02 -0.04 1.22 0.37 2thiA1 GLU 182 H -0.27 0.15 0.12 -0.55 8.60 8.04 2thiA1 GLU 182 HA -0.22 0.24 0.63 -0.75 4.29 4.19 2thiA1 GLU 182 HB2 -0.08 -0.09 0.02 -0.04 2.09 1.89 2thiA1 GLU 182 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 2thiA1 GLU 182 HG2 0.04 0.10 -0.02 -0.04 2.34 2.42 2thiA1 GLU 182 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 2thiA1 TYR 183 H -0.39 0.01 -0.44 -0.55 8.29 6.91 2thiA1 TYR 183 HA -0.16 0.08 0.20 -0.75 4.56 3.93 2thiA1 TYR 183 HB2 -0.26 0.19 -0.24 -0.04 3.06 2.71 2thiA1 TYR 183 HB3 -0.27 -0.12 0.12 -0.04 2.98 2.67 2thiA1 TYR 183 HD2 -0.18 0.18 0.03 -0.04 7.15 7.13 2thiA1 TYR 183 HE2 -0.00 0.01 0.02 -0.04 6.85 6.84 2thiA1 ASP 184 H -0.07 0.05 -0.23 -0.55 8.40 7.60 2thiA1 ASP 184 HA -0.04 0.05 0.33 -0.75 4.63 4.22 2thiA1 ASP 184 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.66 2thiA1 ASP 184 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 2thiA1 LEU 185 H -0.03 0.07 -0.34 -0.55 8.37 7.53 2thiA1 LEU 185 HA -0.01 0.11 0.78 -0.75 4.35 4.47 2thiA1 LEU 185 HB2 0.01 0.09 -0.01 -0.04 1.64 1.69 2thiA1 LEU 185 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.54 2thiA1 LEU 185 HG -0.00 0.02 -0.02 -0.04 1.64 1.59 2thiA1 LEU 185 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.85 2thiA1 LEU 185 HD23 0.01 0.02 -0.09 -0.04 0.89 0.78 2thiA1 LEU 186 H -0.05 0.09 0.03 -0.55 8.37 7.90 2thiA1 LEU 186 HA -0.16 0.12 0.64 -0.75 4.35 4.20 2thiA1 LEU 186 HB2 -0.19 -0.06 0.06 -0.04 1.64 1.42 2thiA1 LEU 186 HB3 -1.19 0.10 -0.02 -0.04 1.64 0.50 2thiA1 LEU 186 HG -0.26 0.03 -0.07 -0.04 1.64 1.31 2thiA1 LEU 186 HD13 -0.28 -0.02 -0.21 -0.04 0.93 0.38 2thiA1 LEU 186 HD23 -0.87 -0.00 0.03 -0.04 0.89 0.00 2thiA1 PRO 187 HA 0.14 0.08 0.34 -0.51 4.44 4.49 2thiA1 PRO 187 HB2 0.27 0.12 -0.00 -0.04 2.28 2.62 2thiA1 PRO 187 HB3 0.18 -0.00 0.10 -0.04 2.02 2.26 2thiA1 PRO 187 HG2 0.26 0.02 -0.03 -0.04 2.03 2.23 2thiA1 PRO 187 HG3 0.15 0.02 0.05 -0.04 2.03 2.20 2thiA1 PRO 187 HD2 -0.49 0.03 0.21 -0.04 3.68 3.38 2thiA1 PRO 187 HD3 0.17 0.16 0.21 -0.04 3.65 4.15 2thiA1 PRO 188 HA 0.17 0.04 0.54 -0.51 4.44 4.68 2thiA1 PRO 188 HB2 0.07 0.12 -0.07 -0.04 2.28 2.36 2thiA1 PRO 188 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 2thiA1 PRO 188 HG2 0.11 0.10 -0.02 -0.04 2.03 2.19 2thiA1 PRO 188 HG3 0.08 0.04 0.03 -0.04 2.03 2.14 2thiA1 PRO 188 HD2 0.14 0.05 0.18 -0.04 3.68 4.02 2thiA1 PRO 188 HD3 0.11 0.12 0.14 -0.04 3.65 3.98 2thiA1 LEU 189 H 0.01 0.15 0.11 -0.55 8.37 8.10 2thiA1 LEU 189 HA -0.09 0.12 0.45 -0.75 4.35 4.07 2thiA1 LEU 189 HB2 -0.18 -0.01 0.03 -0.04 1.64 1.44 2thiA1 LEU 189 HB3 -0.25 -0.01 0.06 -0.04 1.64 1.40 2thiA1 LEU 189 HG -0.49 0.05 -0.02 -0.04 1.64 1.14 2thiA1 LEU 189 HD13 -0.66 0.04 -0.14 -0.04 0.93 0.12 2thiA1 LEU 189 HD23 -0.95 0.01 -0.03 -0.04 0.89 -0.13 2thiA1 ASP 190 H 0.02 0.11 -0.57 -0.55 8.40 7.42 2thiA1 ASP 190 HA -0.01 -0.02 0.50 -0.75 4.63 4.35 2thiA1 ASP 190 HB2 -0.04 0.08 -0.24 -0.04 2.71 2.47 2thiA1 ASP 190 HB3 -0.01 -0.03 -0.00 -0.04 2.70 2.61 2thiA1 PRO 191 HA 0.01 0.04 0.34 -0.51 4.44 4.33 2thiA1 PRO 191 HB2 0.03 0.10 -0.02 -0.04 2.28 2.35 2thiA1 PRO 191 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2thiA1 PRO 191 HG2 0.05 0.02 -0.03 -0.04 2.03 2.03 2thiA1 PRO 191 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 2thiA1 PRO 191 HD2 0.04 0.09 0.28 -0.04 3.68 4.05 2thiA1 PRO 191 HD3 0.03 0.09 0.21 -0.04 3.65 3.93 2thiA1 LEU 192 H 0.03 0.11 0.06 -0.55 8.37 8.02 2thiA1 LEU 192 HA 0.15 0.20 0.55 -0.75 4.35 4.49 2thiA1 LEU 192 HB2 0.04 -0.02 0.02 -0.04 1.64 1.64 2thiA1 LEU 192 HB3 0.15 0.00 -0.02 -0.04 1.64 1.74 2thiA1 LEU 192 HG -0.06 0.10 -0.05 -0.04 1.64 1.59 2thiA1 LEU 192 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.70 2thiA1 LEU 192 HD23 -0.28 0.02 -0.06 -0.04 0.89 0.52 2thiA1 ASN 193 H 0.35 0.17 0.12 -0.55 8.53 8.63 2thiA1 ASN 193 HA 0.09 0.09 0.52 -0.75 4.76 4.70 2thiA1 ASN 193 HB2 0.10 0.13 0.14 -0.04 2.88 3.21 2thiA1 ASN 193 HB3 0.03 -0.03 0.16 -0.04 2.79 2.92 2thiA1 ASN 193 HD21 0.01 0.03 0.01 -0.04 7.03 7.05 2thiA1 ASN 193 HD22 0.03 0.09 0.04 -0.04 7.74 7.86 2thiA1 ASP 194 H 0.05 0.22 0.23 -0.55 8.40 8.35 2thiA1 ASP 194 HA 0.06 0.13 0.47 -0.75 4.63 4.54 2thiA1 ASP 194 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 2thiA1 ASP 194 HB3 0.03 0.04 0.04 -0.04 2.70 2.78 2thiA1 LYS 195 H 0.03 0.13 -0.02 -0.55 8.42 8.01 2thiA1 LYS 195 HA 0.03 0.10 0.38 -0.75 4.32 4.09 2thiA1 LYS 195 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 2thiA1 LYS 195 HB3 0.02 0.07 0.06 -0.04 1.79 1.89 2thiA1 LYS 195 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 2thiA1 LYS 195 HG3 0.01 -0.10 0.10 -0.04 1.46 1.42 2thiA1 LYS 195 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2thiA1 LYS 195 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2thiA1 LYS 195 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2thiA1 LYS 195 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.93 2thiA1 VAL 196 H 0.02 0.06 -0.62 -0.55 8.24 7.15 2thiA1 VAL 196 HA -0.03 0.14 0.48 -0.75 4.13 3.97 2thiA1 VAL 196 HB -0.07 0.15 0.08 -0.04 2.12 2.24 2thiA1 VAL 196 HG13 -0.46 0.02 -0.06 -0.04 0.97 0.43 2thiA1 VAL 196 HG23 -0.18 -0.01 -0.10 -0.04 0.95 0.61 2thiA1 ILE 197 H 0.10 0.39 0.03 -0.55 8.25 8.23 2thiA1 ILE 197 HA 0.11 0.04 0.43 -0.75 4.18 4.01 2thiA1 ILE 197 HB 0.07 0.00 0.14 -0.04 1.89 2.06 2thiA1 ILE 197 HG12 0.22 0.16 -0.01 -0.04 1.49 1.82 2thiA1 ILE 197 HG13 0.09 0.00 -0.07 -0.04 1.21 1.19 2thiA1 ILE 197 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2thiA1 ILE 197 HD13 0.15 -0.00 -0.08 -0.04 0.88 0.91 2thiA1 ARG 198 H 0.04 0.81 -0.09 -0.55 8.46 8.67 2thiA1 ARG 198 HA 0.01 0.04 0.33 -0.75 4.34 3.97 2thiA1 ARG 198 HB2 0.03 0.07 0.06 -0.04 1.90 2.03 2thiA1 ARG 198 HB3 0.06 0.08 0.05 -0.04 1.80 1.95 2thiA1 ARG 198 HG2 0.05 -0.00 -0.09 -0.04 1.67 1.59 2thiA1 ARG 198 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 2thiA1 ARG 198 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 2thiA1 ARG 198 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.15 2thiA1 GLY 199 H 0.03 0.27 -0.47 -0.55 8.43 7.72 2thiA1 GLY 199 HA2 -0.09 0.02 0.45 -0.51 4.01 3.88 2thiA1 GLY 199 HA3 -0.04 0.12 0.30 -0.51 4.01 3.88 2thiA1 LEU 200 H 0.01 0.49 -0.06 -0.55 8.37 8.26 2thiA1 LEU 200 HA -0.02 0.05 0.50 -0.75 4.35 4.12 2thiA1 LEU 200 HB2 0.05 0.07 0.15 -0.04 1.64 1.87 2thiA1 LEU 200 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 2thiA1 LEU 200 HG 0.06 0.15 0.01 -0.04 1.64 1.81 2thiA1 LEU 200 HD13 0.18 -0.02 -0.07 -0.04 0.93 0.97 2thiA1 LEU 200 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 2thiA1 ARG 201 H -0.00 0.61 -0.11 -0.55 8.46 8.41 2thiA1 ARG 201 HA -0.01 0.05 0.45 -0.75 4.34 4.08 2thiA1 ARG 201 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 2thiA1 ARG 201 HB3 -0.02 0.07 0.06 -0.04 1.80 1.88 2thiA1 ARG 201 HG2 -0.01 -0.08 -0.04 -0.04 1.67 1.50 2thiA1 ARG 201 HG3 0.00 0.06 0.09 -0.04 1.67 1.77 2thiA1 ARG 201 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2thiA1 ARG 201 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 2thiA1 LEU 202 H -0.08 0.28 -0.45 -0.55 8.37 7.58 2thiA1 LEU 202 HA -0.18 0.03 0.43 -0.75 4.35 3.88 2thiA1 LEU 202 HB2 -0.18 0.19 0.15 -0.04 1.64 1.76 2thiA1 LEU 202 HB3 -0.21 0.12 0.05 -0.04 1.64 1.55 2thiA1 LEU 202 HG -0.46 -0.02 -0.03 -0.04 1.64 1.09 2thiA1 LEU 202 HD13 -0.99 -0.01 0.01 -0.04 0.93 -0.10 2thiA1 LEU 202 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.47 2thiA1 LEU 203 H -0.07 0.35 -0.32 -0.55 8.37 7.78 2thiA1 LEU 203 HA -0.03 0.05 0.44 -0.75 4.35 4.06 2thiA1 LEU 203 HB2 -0.03 0.26 0.17 -0.04 1.64 1.99 2thiA1 LEU 203 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 2thiA1 LEU 203 HG -0.10 0.14 0.06 -0.04 1.64 1.70 2thiA1 LEU 203 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.79 2thiA1 LEU 203 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 2thiA1 ILE 204 H -0.01 0.40 -0.15 -0.55 8.25 7.93 2thiA1 ILE 204 HA 0.02 0.07 0.36 -0.75 4.18 3.88 2thiA1 ILE 204 HB 0.00 0.11 0.10 -0.04 1.89 2.06 2thiA1 ILE 204 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.39 2thiA1 ILE 204 HG13 0.00 0.24 0.06 -0.04 1.21 1.47 2thiA1 ILE 204 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.76 2thiA1 ILE 204 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2thiA1 ASN 205 H -0.00 0.33 -0.47 -0.55 8.53 7.84 2thiA1 ASN 205 HA 0.03 0.03 0.49 -0.75 4.76 4.55 2thiA1 ASN 205 HB2 0.00 0.12 0.18 -0.04 2.88 3.14 2thiA1 ASN 205 HB3 0.11 -0.09 0.00 -0.04 2.79 2.77 2thiA1 ASN 205 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 2thiA1 ASN 205 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 2thiA1 MET 206 H 0.06 0.43 -0.13 -0.55 8.47 8.28 2thiA1 MET 206 HA 0.05 0.18 0.59 -0.75 4.52 4.59 2thiA1 MET 206 HB2 0.06 0.05 0.07 -0.04 2.15 2.29 2thiA1 MET 206 HB3 0.06 -0.07 0.05 -0.04 2.03 2.03 2thiA1 MET 206 HG2 0.28 0.12 -0.05 -0.04 2.63 2.94 2thiA1 MET 206 HG3 0.19 0.27 0.10 -0.04 2.56 3.08 2thiA1 MET 206 HE3 -0.02 0.01 -0.15 -0.04 2.10 1.91 2thiA1 ALA 207 H 0.03 0.16 -0.49 -0.55 8.40 7.56 2thiA1 ALA 207 HA 0.05 0.11 1.06 -0.75 4.34 4.80 2thiA1 ALA 207 HB3 0.06 -0.05 0.05 -0.04 1.41 1.43 2thiA1 GLY 208 H 0.03 0.52 0.03 -0.55 8.43 8.46 2thiA1 GLY 208 HA2 0.02 -0.00 0.42 -0.51 4.01 3.94 2thiA1 GLY 208 HA3 0.02 0.19 0.69 -0.51 4.01 4.40 2thiA1 GLU 209 H 0.02 0.12 0.13 -0.55 8.60 8.33 2thiA1 GLU 209 HA 0.03 0.10 0.39 -0.75 4.29 4.05 2thiA1 GLU 209 HB2 0.02 -0.09 0.16 -0.04 2.09 2.14 2thiA1 GLU 209 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 2thiA1 GLU 209 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 2thiA1 GLU 209 HG3 0.02 -0.00 0.10 -0.04 2.34 2.41 2thiA1 LYS 210 H 0.03 0.07 0.01 -0.55 8.42 7.98 2thiA1 LYS 210 HA 0.06 0.01 0.36 -0.75 4.32 4.00 2thiA1 LYS 210 HB2 0.01 0.10 0.16 -0.04 1.87 2.11 2thiA1 LYS 210 HB3 0.02 0.01 -0.07 -0.04 1.79 1.72 2thiA1 LYS 210 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 2thiA1 LYS 210 HG3 0.02 -0.07 0.07 -0.04 1.46 1.44 2thiA1 LYS 210 HD2 -0.01 0.19 0.03 -0.04 1.69 1.86 2thiA1 LYS 210 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 2thiA1 LYS 210 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2thiA1 LYS 210 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2thiA1 PRO 211 HA 0.14 -0.04 0.41 -0.51 4.44 4.44 2thiA1 PRO 211 HB2 0.08 0.26 0.07 -0.04 2.28 2.66 2thiA1 PRO 211 HB3 0.08 -0.07 0.09 -0.04 2.02 2.08 2thiA1 PRO 211 HG2 0.00 0.21 0.07 -0.04 2.03 2.27 2thiA1 PRO 211 HG3 -0.04 0.10 -0.18 -0.04 2.03 1.87 2thiA1 PRO 211 HD2 0.04 0.09 -0.43 -0.04 3.68 3.34 2thiA1 PRO 211 HD3 0.01 -0.01 0.04 -0.04 3.65 3.65 2thiA1 SER 212 H 0.08 0.54 -0.23 -0.55 8.46 8.30 2thiA1 SER 212 HA 0.10 0.18 0.55 -0.75 4.49 4.56 2thiA1 SER 212 HB2 0.05 -0.15 0.02 -0.04 3.95 3.83 2thiA1 SER 212 HB3 0.06 0.08 0.05 -0.04 3.93 4.08 2thiA1 GLN 213 H 0.09 0.42 -0.30 -0.55 8.47 8.13 2thiA1 GLN 213 HA 0.04 0.03 0.63 -0.75 4.36 4.31 2thiA1 GLN 213 HB2 0.06 0.08 0.05 -0.04 2.15 2.30 2thiA1 GLN 213 HB3 0.03 -0.15 0.10 -0.04 2.02 1.97 2thiA1 GLN 213 HG2 0.04 0.22 0.00 -0.04 2.40 2.63 2thiA1 GLN 213 HG3 0.03 -0.07 -0.03 -0.04 2.39 2.28 2thiA1 GLN 213 HE21 0.02 0.15 -0.15 -0.04 6.97 6.95 2thiA1 GLN 213 HE22 0.03 -0.02 -0.26 -0.04 7.69 7.39 2thiA1 TYR 214 H 0.23 0.32 -0.32 -0.55 8.29 7.97 2thiA1 TYR 214 HA 0.05 -0.05 0.41 -0.75 4.56 4.21 2thiA1 TYR 214 HB2 0.11 0.12 0.08 -0.04 3.06 3.33 2thiA1 TYR 214 HB3 0.19 0.13 0.14 -0.04 2.98 3.39 2thiA1 TYR 214 HD2 0.18 0.01 -0.11 -0.04 7.15 7.19 2thiA1 TYR 214 HE2 0.17 -0.06 -0.08 -0.04 6.85 6.84 2thiA1 VAL 215 H -0.42 0.17 0.18 -0.55 8.24 7.62 2thiA1 VAL 215 HA -0.27 0.19 0.83 -0.75 4.13 4.13 2thiA1 VAL 215 HB -0.19 -0.04 0.12 -0.04 2.12 1.97 2thiA1 VAL 215 HG13 -0.15 0.02 -0.13 -0.04 0.97 0.68 2thiA1 VAL 215 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 2thiA1 PRO 216 HA -0.21 0.08 0.51 -0.51 4.44 4.32 2thiA1 PRO 216 HB2 -0.03 -0.18 0.06 -0.04 2.28 2.09 2thiA1 PRO 216 HB3 0.02 0.11 0.10 -0.04 2.02 2.22 2thiA1 PRO 216 HG2 -0.12 -0.19 0.02 -0.04 2.03 1.69 2thiA1 PRO 216 HG3 -0.13 0.41 0.08 -0.04 2.03 2.35 2thiA1 PRO 216 HD2 -0.20 0.12 0.16 -0.04 3.68 3.72 2thiA1 PRO 216 HD3 -0.20 0.24 0.09 -0.04 3.65 3.73 2thiA1 GLU 217 H 0.00 0.17 0.20 -0.55 8.60 8.42 2thiA1 GLU 217 HA -0.04 0.15 0.43 -0.75 4.29 4.06 2thiA1 GLU 217 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 2thiA1 GLU 217 HB3 0.03 -0.05 0.12 -0.04 1.99 2.04 2thiA1 GLU 217 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.24 2thiA1 GLU 217 HG3 0.00 0.02 0.06 -0.04 2.34 2.39 2thiA1 ASP 218 H 0.00 0.02 -0.13 -0.55 8.40 7.75 2thiA1 ASP 218 HA -0.01 0.17 0.49 -0.75 4.63 4.53 2thiA1 ASP 218 HB2 0.00 0.06 0.07 -0.04 2.71 2.80 2thiA1 ASP 218 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 2thiA1 GLY 219 H -0.06 0.31 -0.66 -0.55 8.43 7.48 2thiA1 GLY 219 HA2 -0.08 0.11 0.18 -0.51 4.01 3.72 2thiA1 GLY 219 HA3 -0.05 0.10 0.36 -0.51 4.01 3.91 2thiA1 ASP 220 H -0.05 -0.03 -0.25 -0.55 8.40 7.52 2thiA1 ASP 220 HA -0.03 0.12 0.45 -0.75 4.63 4.42 2thiA1 ASP 220 HB2 -0.02 0.06 0.03 -0.04 2.71 2.74 2thiA1 ASP 220 HB3 -0.06 -0.04 0.18 -0.04 2.70 2.73 2thiA1 ALA 221 H -0.16 0.30 0.26 -0.55 8.40 8.25 2thiA1 ALA 221 HA -0.25 0.12 0.41 -0.75 4.34 3.87 2thiA1 ALA 221 HB3 -0.50 0.03 0.09 -0.04 1.41 0.98 2thiA1 TYR 222 H -0.10 0.04 -0.44 -0.55 8.29 7.24 2thiA1 TYR 222 HA -0.06 0.25 0.91 -0.75 4.56 4.90 2thiA1 TYR 222 HB2 -0.04 0.04 0.01 -0.04 3.06 3.03 2thiA1 TYR 222 HB3 -0.03 0.01 0.16 -0.04 2.98 3.07 2thiA1 TYR 222 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 2thiA1 TYR 222 HE2 0.12 0.03 -0.16 -0.04 6.85 6.79 2thiA1 VAL 223 H -0.20 0.40 -0.18 -0.55 8.24 7.71 2thiA1 VAL 223 HA -0.26 0.08 0.32 -0.75 4.13 3.51 2thiA1 VAL 223 HB -0.20 0.01 0.13 -0.04 2.12 2.02 2thiA1 VAL 223 HG13 -0.63 0.03 -0.06 -0.04 0.97 0.27 2thiA1 VAL 223 HG23 -0.35 0.00 0.01 -0.04 0.95 0.56 2thiA1 ARG 224 H -0.50 0.18 -0.26 -0.55 8.46 7.33 2thiA1 ARG 224 HA -0.95 0.07 0.34 -0.75 4.34 3.05 2thiA1 ARG 224 HB2 -0.22 0.01 -0.08 -0.04 1.90 1.56 2thiA1 ARG 224 HB3 -0.32 0.05 -0.06 -0.04 1.80 1.43 2thiA1 ARG 224 HG2 -0.37 0.05 -0.03 -0.04 1.67 1.28 2thiA1 ARG 224 HG3 -0.47 -0.05 -0.03 -0.04 1.67 1.08 2thiA1 ARG 224 HD2 0.02 -0.06 -0.18 -0.04 3.22 2.96 2thiA1 ARG 224 HD3 0.12 -0.07 -0.20 -0.04 3.22 3.03 2thiA1 ALA 225 H -0.33 0.41 -0.46 -0.55 8.40 7.47 2thiA1 ALA 225 HA -0.67 0.09 0.44 -0.75 4.34 3.44 2thiA1 ALA 225 HB3 -0.09 0.03 0.02 -0.04 1.41 1.32 2thiA1 SER 226 H -0.29 0.32 -0.23 -0.55 8.46 7.71 2thiA1 SER 226 HA -0.10 0.12 0.42 -0.75 4.49 4.18 2thiA1 SER 226 HB2 -0.09 -0.03 0.07 -0.04 3.95 3.86 2thiA1 SER 226 HB3 -0.23 0.25 0.22 -0.04 3.93 4.13 2thiA1 TRP 227 H -0.23 0.30 -0.08 -0.55 7.97 7.41 2thiA1 TRP 227 HA -0.10 0.03 0.39 -0.75 4.62 4.20 2thiA1 TRP 227 HB2 -0.10 0.08 0.07 -0.04 3.23 3.24 2thiA1 TRP 227 HB3 -0.06 0.03 -0.06 -0.04 3.23 3.09 2thiA1 TRP 227 HD1 -0.06 -0.02 -0.11 -0.04 7.22 6.98 2thiA1 TRP 227 HE1 -0.02 -0.04 -0.07 -0.04 10.20 10.03 2thiA1 TRP 227 HE3 -0.04 0.06 -0.02 -0.04 7.59 7.55 2thiA1 TRP 227 HZ2 -0.01 -0.04 -0.10 -0.04 7.44 7.25 2thiA1 TRP 227 HZ3 0.00 0.12 0.00 -0.04 7.13 7.21 2thiA1 TRP 227 HH2 -0.06 0.03 -0.07 -0.04 7.19 7.06 2thiA1 PHE 228 H 0.04 0.42 -0.25 -0.55 8.34 8.00 2thiA1 PHE 228 HA -0.02 0.42 0.31 -0.75 4.62 4.58 2thiA1 PHE 228 HB2 -0.37 0.03 0.03 -0.04 3.15 2.80 2thiA1 PHE 228 HB3 -0.27 0.00 0.00 -0.04 3.06 2.76 2thiA1 PHE 228 HD2 0.10 0.07 -0.21 -0.04 7.28 7.19 2thiA1 PHE 228 HE2 0.22 0.02 -0.43 -0.04 7.38 7.16 2thiA1 PHE 228 HZ 0.24 -0.16 -0.31 -0.04 7.32 7.05 2thiA1 ALA 229 H -0.12 0.32 -0.41 -0.55 8.40 7.63 2thiA1 ALA 229 HA -1.25 0.02 0.27 -0.75 4.34 2.63 2thiA1 ALA 229 HB3 -0.30 0.01 0.08 -0.04 1.41 1.16 2thiA1 GLN 230 H -0.16 0.40 -0.24 -0.55 8.47 7.93 2thiA1 GLN 230 HA -0.17 -0.02 0.40 -0.75 4.36 3.81 2thiA1 GLN 230 HB2 -0.03 0.06 0.14 -0.04 2.15 2.28 2thiA1 GLN 230 HB3 -0.06 -0.08 0.04 -0.04 2.02 1.88 2thiA1 GLN 230 HG2 -0.03 0.36 0.10 -0.04 2.40 2.79 2thiA1 GLN 230 HG3 0.04 -0.11 -0.02 -0.04 2.39 2.25 2thiA1 GLN 230 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 2thiA1 GLN 230 HE22 -0.05 0.05 -0.01 -0.04 7.69 7.64 2thiA1 GLY 231 H -0.19 0.40 -0.30 -0.55 8.43 7.79 2thiA1 GLY 231 HA2 -0.18 0.05 0.22 -0.51 4.01 3.59 2thiA1 GLY 231 HA3 -0.11 0.07 0.85 -0.51 4.01 4.31 2thiA1 SER 232 H -0.05 0.36 0.10 -0.55 8.46 8.32 2thiA1 SER 232 HA -0.03 0.01 0.35 -0.75 4.49 4.07 2thiA1 SER 232 HB2 -0.10 -0.05 -0.03 -0.04 3.95 3.73 2thiA1 SER 232 HB3 0.10 -0.11 -0.18 -0.04 3.93 3.70 2thiA1 GLY 233 H 0.03 0.39 0.07 -0.55 8.43 8.38 2thiA1 GLY 233 HA2 0.10 0.31 0.18 -0.51 4.01 4.09 2thiA1 GLY 233 HA3 0.21 0.03 0.19 -0.51 4.01 3.93 2thiA1 ARG 234 H 0.15 0.64 -0.04 -0.55 8.46 8.66 2thiA1 ARG 234 HA 0.17 0.10 0.60 -0.75 4.34 4.45 2thiA1 ARG 234 HB2 0.08 -0.01 -0.18 -0.04 1.90 1.75 2thiA1 ARG 234 HB3 0.10 0.10 0.06 -0.04 1.80 2.02 2thiA1 ARG 234 HG2 0.06 -0.00 -0.03 -0.04 1.67 1.66 2thiA1 ARG 234 HG3 0.11 -0.06 -0.13 -0.04 1.67 1.55 2thiA1 ARG 234 HD2 0.10 -0.01 0.10 -0.04 3.22 3.38 2thiA1 ARG 234 HD3 0.06 0.21 0.08 -0.04 3.22 3.53 2thiA1 ALA 235 H 0.20 0.30 0.23 -0.55 8.40 8.59 2thiA1 ALA 235 HA 0.26 0.21 0.72 -0.75 4.34 4.78 2thiA1 ALA 235 HB3 0.11 0.00 -0.06 -0.04 1.41 1.42 2thiA1 PHE 236 H -0.07 0.75 0.30 -0.55 8.34 8.76 2thiA1 PHE 236 HA -0.11 0.25 1.02 -0.75 4.62 5.03 2thiA1 PHE 236 HB2 -0.68 0.05 -0.18 -0.04 3.15 2.30 2thiA1 PHE 236 HB3 -1.03 0.01 0.03 -0.04 3.06 2.03 2thiA1 PHE 236 HD2 -0.30 0.09 -0.14 -0.04 7.28 6.89 2thiA1 PHE 236 HE2 -0.26 -0.03 -0.22 -0.04 7.38 6.83 2thiA1 PHE 236 HZ -0.10 -0.10 -0.16 -0.04 7.32 6.93 2thiA1 ILE 237 H -0.09 0.78 0.33 -0.55 8.25 8.72 2thiA1 ILE 237 HA -0.32 0.42 1.22 -0.75 4.18 4.74 2thiA1 ILE 237 HB -0.12 -0.02 0.20 -0.04 1.89 1.91 2thiA1 ILE 237 HG12 -0.12 0.05 -0.04 -0.04 1.49 1.34 2thiA1 ILE 237 HG13 -0.07 -0.04 -0.27 -0.04 1.21 0.79 2thiA1 ILE 237 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.57 2thiA1 ILE 237 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.63 2thiA1 GLY 238 H -0.41 0.44 0.22 -0.55 8.43 8.13 2thiA1 GLY 238 HA2 -0.49 0.11 0.65 -0.51 4.01 3.76 2thiA1 GLY 238 HA3 -0.56 0.00 0.32 -0.51 4.01 3.26 2thiA1 TYR 239 H -0.18 0.10 0.17 -0.55 8.29 7.83 2thiA1 TYR 239 HA 0.02 0.42 0.82 -0.75 4.56 5.07 2thiA1 TYR 239 HB2 0.16 -0.04 0.08 -0.04 3.06 3.22 2thiA1 TYR 239 HB3 0.09 -0.05 0.20 -0.04 2.98 3.18 2thiA1 TYR 239 HD2 0.07 0.12 -0.13 -0.04 7.15 7.17 2thiA1 TYR 239 HE2 -0.05 0.02 -0.08 -0.04 6.85 6.70 2thiA1 SER 240 H 0.17 0.20 0.25 -0.55 8.46 8.53 2thiA1 SER 240 HA 0.17 0.10 0.43 -0.75 4.49 4.44 2thiA1 SER 240 HB2 -0.10 0.04 0.06 -0.04 3.95 3.92 2thiA1 SER 240 HB3 -0.04 0.00 0.12 -0.04 3.93 3.97 2thiA1 GLU 241 H 0.16 -0.01 -0.09 -0.55 8.60 8.12 2thiA1 GLU 241 HA 0.11 0.27 0.36 -0.75 4.29 4.27 2thiA1 GLU 241 HB2 -0.02 0.06 0.12 -0.04 2.09 2.20 2thiA1 GLU 241 HB3 0.11 -0.04 -0.06 -0.04 1.99 1.95 2thiA1 GLU 241 HG2 0.26 -0.03 -0.19 -0.04 2.34 2.34 2thiA1 GLU 241 HG3 0.19 0.01 -0.07 -0.04 2.34 2.42 2thiA1 SER 242 H 0.11 0.38 -0.86 -0.55 8.46 7.54 2thiA1 SER 242 HA -0.03 -0.02 0.43 -0.75 4.49 4.12 2thiA1 SER 242 HB2 -0.03 0.25 0.00 -0.04 3.95 4.13 2thiA1 SER 242 HB3 0.14 -0.06 -0.02 -0.04 3.93 3.95 2thiA1 MET 243 H -0.11 0.67 -0.15 -0.55 8.47 8.34 2thiA1 MET 243 HA -0.22 0.02 0.35 -0.75 4.52 3.91 2thiA1 MET 243 HB2 -0.44 0.17 0.07 -0.04 2.15 1.91 2thiA1 MET 243 HB3 -0.70 -0.03 -0.03 -0.04 2.03 1.22 2thiA1 MET 243 HG2 -0.23 -0.02 -0.01 -0.04 2.63 2.33 2thiA1 MET 243 HG3 -0.22 0.01 0.03 -0.04 2.56 2.33 2thiA1 MET 243 HE3 -0.49 0.01 -0.01 -0.04 2.10 1.57 2thiA1 MET 244 H -0.00 0.40 -0.49 -0.55 8.47 7.83 2thiA1 MET 244 HA 0.19 0.13 0.40 -0.75 4.52 4.49 2thiA1 MET 244 HB2 0.09 0.12 0.11 -0.04 2.15 2.43 2thiA1 MET 244 HB3 -0.08 -0.05 0.09 -0.04 2.03 1.95 2thiA1 MET 244 HG2 0.07 -0.10 -0.16 -0.04 2.63 2.40 2thiA1 MET 244 HG3 0.12 0.17 -0.21 -0.04 2.56 2.60 2thiA1 MET 244 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.94 2thiA1 ARG 245 H -0.12 0.24 -0.19 -0.55 8.46 7.84 2thiA1 ARG 245 HA -0.06 0.03 0.35 -0.75 4.34 3.91 2thiA1 ARG 245 HB2 -0.08 -0.07 0.09 -0.04 1.90 1.80 2thiA1 ARG 245 HB3 -0.07 0.20 0.05 -0.04 1.80 1.93 2thiA1 ARG 245 HG2 -0.02 -0.02 -0.09 -0.04 1.67 1.50 2thiA1 ARG 245 HG3 -0.07 0.01 -0.23 -0.04 1.67 1.33 2thiA1 ARG 245 HD2 -0.03 0.07 0.13 -0.04 3.22 3.34 2thiA1 ARG 245 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2thiA1 MET 246 H -0.11 0.23 -0.53 -0.55 8.47 7.51 2thiA1 MET 246 HA -0.07 0.09 0.36 -0.75 4.52 4.15 2thiA1 MET 246 HB2 -0.09 0.18 -0.04 -0.04 2.15 2.16 2thiA1 MET 246 HB3 0.09 -0.13 -0.16 -0.04 2.03 1.80 2thiA1 MET 246 HG2 -0.01 0.12 -0.08 -0.04 2.63 2.62 2thiA1 MET 246 HG3 -0.10 0.11 -0.10 -0.04 2.56 2.43 2thiA1 MET 246 HE3 0.02 -0.00 -0.14 -0.04 2.10 1.94 2thiA1 GLY 247 H -0.28 0.46 -0.56 -0.55 8.43 7.51 2thiA1 GLY 247 HA2 -1.51 0.12 0.31 -0.51 4.01 2.42 2thiA1 GLY 247 HA3 -0.53 -0.03 0.37 -0.51 4.01 3.31 2thiA1 ASP 248 H -0.13 0.17 0.24 -0.55 8.40 8.13 2thiA1 ASP 248 HA 0.08 0.10 0.51 -0.75 4.63 4.56 2thiA1 ASP 248 HB2 0.07 0.03 0.11 -0.04 2.71 2.88 2thiA1 ASP 248 HB3 0.08 0.01 0.07 -0.04 2.70 2.82 2thiA1 TYR 249 H 0.05 0.59 -0.08 -0.55 8.29 8.30 2thiA1 TYR 249 HA -0.03 0.07 0.49 -0.75 4.56 4.33 2thiA1 TYR 249 HB2 -0.06 -0.00 0.12 -0.04 3.06 3.08 2thiA1 TYR 249 HB3 -0.08 0.06 0.04 -0.04 2.98 2.96 2thiA1 TYR 249 HD2 -0.04 -0.04 -0.07 -0.04 7.15 6.96 2thiA1 TYR 249 HE2 -0.16 -0.02 -0.09 -0.04 6.85 6.53 2thiA1 ALA 250 H -0.04 0.35 -0.74 -0.55 8.40 7.42 2thiA1 ALA 250 HA -0.06 0.01 0.23 -0.75 4.34 3.77 2thiA1 ALA 250 HB3 -0.15 0.05 0.02 -0.04 1.41 1.29 2thiA1 GLU 251 H -0.03 0.28 -0.47 -0.55 8.60 7.83 2thiA1 GLU 251 HA -0.00 0.09 0.49 -0.75 4.29 4.12 2thiA1 GLU 251 HB2 -0.00 0.12 0.07 -0.04 2.09 2.23 2thiA1 GLU 251 HB3 0.01 -0.03 0.13 -0.04 1.99 2.05 2thiA1 GLU 251 HG2 0.09 -0.03 0.02 -0.04 2.34 2.37 2thiA1 GLU 251 HG3 0.08 -0.06 -0.05 -0.04 2.34 2.28 2thiA1 GLN 252 H -0.28 0.65 -0.41 -0.55 8.47 7.88 2thiA1 GLN 252 HA -0.20 0.11 0.75 -0.75 4.36 4.26 2thiA1 GLN 252 HB2 -1.49 0.13 0.07 -0.04 2.15 0.82 2thiA1 GLN 252 HB3 -0.50 -0.11 0.18 -0.04 2.02 1.55 2thiA1 GLN 252 HG2 -0.24 -0.03 -0.02 -0.04 2.40 2.07 2thiA1 GLN 252 HG3 -0.32 -0.03 0.05 -0.04 2.39 2.05 2thiA1 GLN 252 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2thiA1 GLN 252 HE22 0.02 0.00 -0.01 -0.04 7.69 7.65 2thiA1 VAL 253 H -0.12 0.32 -0.16 -0.55 8.24 7.72 2thiA1 VAL 253 HA -0.06 0.09 1.14 -0.75 4.13 4.54 2thiA1 VAL 253 HB 0.34 0.09 0.05 -0.04 2.12 2.56 2thiA1 VAL 253 HG13 0.21 -0.01 -0.24 -0.04 0.97 0.89 2thiA1 VAL 253 HG23 0.23 -0.00 -0.15 -0.04 0.95 0.99 2thiA1 ARG 254 H -0.30 0.73 0.34 -0.55 8.46 8.68 2thiA1 ARG 254 HA -0.41 0.14 0.86 -0.75 4.34 4.18 2thiA1 ARG 254 HB2 -1.75 0.01 -0.05 -0.04 1.90 0.08 2thiA1 ARG 254 HB3 -0.51 0.02 0.06 -0.04 1.80 1.33 2thiA1 ARG 254 HG2 -0.29 -0.08 -0.30 -0.04 1.67 0.95 2thiA1 ARG 254 HG3 -0.21 0.05 -0.10 -0.04 1.67 1.36 2thiA1 ARG 254 HD2 -0.19 -0.02 0.00 -0.04 3.22 2.97 2thiA1 ARG 254 HD3 -0.28 0.09 0.03 -0.04 3.22 3.02 2thiA1 PHE 255 H -0.81 0.24 0.22 -0.55 8.34 7.44 2thiA1 PHE 255 HA -0.18 0.56 0.88 -0.75 4.62 5.12 2thiA1 PHE 255 HB2 -0.55 -0.10 -0.05 -0.04 3.15 2.41 2thiA1 PHE 255 HB3 -0.74 0.03 -0.18 -0.04 3.06 2.13 2thiA1 PHE 255 HD2 0.02 0.04 -0.32 -0.04 7.28 6.97 2thiA1 PHE 255 HE2 -0.00 0.03 -0.13 -0.04 7.38 7.23 2thiA1 PHE 255 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 2thiA1 LYS 256 H -0.02 0.24 0.26 -0.55 8.42 8.35 2thiA1 LYS 256 HA 0.06 0.06 0.43 -0.75 4.32 4.11 2thiA1 LYS 256 HB2 0.02 0.05 0.13 -0.04 1.87 2.02 2thiA1 LYS 256 HB3 0.05 0.13 0.03 -0.04 1.79 1.95 2thiA1 LYS 256 HG2 0.13 -0.06 -0.18 -0.04 1.46 1.32 2thiA1 LYS 256 HG3 0.01 0.01 -0.24 -0.04 1.46 1.20 2thiA1 LYS 256 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 2thiA1 LYS 256 HD3 -0.05 0.02 -0.11 -0.04 1.68 1.50 2thiA1 LYS 256 HE2 -0.02 0.10 -0.00 -0.04 2.99 3.02 2thiA1 LYS 256 HE3 -0.00 -0.09 0.01 -0.04 2.99 2.87 2thiA1 PRO 257 HA -0.08 0.08 0.59 -0.51 4.44 4.52 2thiA1 PRO 257 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 2thiA1 PRO 257 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 2thiA1 PRO 257 HG2 0.02 0.06 0.07 -0.04 2.03 2.15 2thiA1 PRO 257 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2thiA1 PRO 257 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 2thiA1 PRO 257 HD3 0.04 0.11 0.20 -0.04 3.65 3.97 2thiA1 ILE 258 H -0.09 0.20 0.15 -0.55 8.25 7.96 2thiA1 ILE 258 HA -0.05 0.36 0.92 -0.75 4.18 4.66 2thiA1 ILE 258 HB -0.08 -0.06 -0.06 -0.04 1.89 1.65 2thiA1 ILE 258 HG12 -0.06 0.06 -0.37 -0.04 1.49 1.08 2thiA1 ILE 258 HG13 -0.06 -0.06 -0.25 -0.04 1.21 0.81 2thiA1 ILE 258 HG23 -0.06 -0.01 -0.37 -0.04 0.93 0.44 2thiA1 ILE 258 HD13 -0.04 0.07 -0.33 -0.04 0.88 0.54 2thiA1 SER 259 H -0.03 0.66 0.32 -0.55 8.46 8.86 2thiA1 SER 259 HA -0.04 0.05 0.59 -0.75 4.49 4.33 2thiA1 SER 259 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 2thiA1 SER 259 HB3 0.00 0.09 0.09 -0.04 3.93 4.07 2thiA1 SER 260 H -0.04 0.14 0.18 -0.55 8.46 8.20 2thiA1 SER 260 HA -0.09 0.10 0.67 -0.75 4.49 4.41 2thiA1 SER 260 HB2 -0.05 -0.00 0.07 -0.04 3.95 3.93 2thiA1 SER 260 HB3 -0.07 0.00 0.13 -0.04 3.93 3.95 2thiA1 SER 261 H 0.03 0.00 -0.19 -0.55 8.46 7.75 2thiA1 SER 261 HA 0.18 0.22 0.76 -0.75 4.49 4.90 2thiA1 SER 261 HB2 0.02 0.02 -0.36 -0.04 3.95 3.59 2thiA1 SER 261 HB3 0.03 0.04 -0.14 -0.04 3.93 3.82 2thiA1 ALA 262 H 0.03 0.13 0.09 -0.55 8.40 8.11 2thiA1 ALA 262 HA 0.09 0.20 0.86 -0.75 4.34 4.73 2thiA1 ALA 262 HB3 -0.12 0.01 0.02 -0.04 1.41 1.28 2thiA1 GLY 263 H 0.01 0.00 -0.11 -0.55 8.43 7.79 2thiA1 GLY 263 HA2 -0.00 0.24 0.87 -0.51 4.01 4.60 2thiA1 GLY 263 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.82 2thiA1 GLN 264 H -0.01 0.14 0.12 -0.55 8.47 8.17 2thiA1 GLN 264 HA -0.01 0.08 0.66 -0.75 4.36 4.34 2thiA1 GLN 264 HB2 -0.01 0.01 0.20 -0.04 2.15 2.31 2thiA1 GLN 264 HB3 -0.01 0.09 0.03 -0.04 2.02 2.09 2thiA1 GLN 264 HG2 -0.01 0.03 0.03 -0.04 2.40 2.41 2thiA1 GLN 264 HG3 -0.01 -0.07 0.06 -0.04 2.39 2.33 2thiA1 GLN 264 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 2thiA1 GLN 264 HE22 -0.01 -0.04 0.05 -0.04 7.69 7.65 2thiA1 ASP 265 H -0.01 0.19 0.19 -0.55 8.40 8.22 2thiA1 ASP 265 HA -0.01 0.08 0.75 -0.75 4.63 4.70 2thiA1 ASP 265 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 2thiA1 ASP 265 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2thiA1 ILE 266 H -0.01 0.14 0.05 -0.55 8.25 7.88 2thiA1 ILE 266 HA -0.02 0.25 0.75 -0.75 4.18 4.41 2thiA1 ILE 266 HB 0.04 -0.08 -0.02 -0.04 1.89 1.78 2thiA1 ILE 266 HG12 0.00 0.08 -0.24 -0.04 1.49 1.29 2thiA1 ILE 266 HG13 0.01 -0.01 -0.32 -0.04 1.21 0.85 2thiA1 ILE 266 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 2thiA1 ILE 266 HD13 0.06 0.03 -0.37 -0.04 0.88 0.56 2thiA1 PRO 267 HA -0.05 0.00 0.53 -0.51 4.44 4.41 2thiA1 PRO 267 HB2 0.20 0.05 -0.05 -0.04 2.28 2.43 2thiA1 PRO 267 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2thiA1 PRO 267 HG2 -0.04 -0.01 -0.23 -0.04 2.03 1.72 2thiA1 PRO 267 HG3 -0.02 -0.01 -0.16 -0.04 2.03 1.80 2thiA1 PRO 267 HD2 -0.05 0.25 0.06 -0.04 3.68 3.90 2thiA1 PRO 267 HD3 -0.03 0.17 -0.09 -0.04 3.65 3.66 2thiA1 LEU 268 H -0.11 0.13 0.26 -0.55 8.37 8.10 2thiA1 LEU 268 HA 0.15 0.34 0.98 -0.75 4.35 5.07 2thiA1 LEU 268 HB2 -0.18 -0.05 0.15 -0.04 1.64 1.51 2thiA1 LEU 268 HB3 -0.12 -0.06 -0.03 -0.04 1.64 1.39 2thiA1 LEU 268 HG 0.01 0.14 -0.11 -0.04 1.64 1.64 2thiA1 LEU 268 HD13 -0.12 -0.03 0.04 -0.04 0.93 0.78 2thiA1 LEU 268 HD23 0.29 0.02 -0.20 -0.04 0.89 0.96 2thiA1 PHE 269 H 0.36 0.51 0.36 -0.55 8.34 9.03 2thiA1 PHE 269 HA 0.11 0.27 1.07 -0.75 4.62 5.33 2thiA1 PHE 269 HB2 0.32 -0.00 -0.01 -0.04 3.15 3.42 2thiA1 PHE 269 HB3 0.21 -0.03 -0.03 -0.04 3.06 3.17 2thiA1 PHE 269 HD2 0.09 -0.02 -0.29 -0.04 7.28 7.02 2thiA1 PHE 269 HE2 -0.02 -0.02 -0.20 -0.04 7.38 7.11 2thiA1 PHE 269 HZ -0.02 0.12 -0.19 -0.04 7.32 7.19 2thiA1 TYR 270 H 0.40 0.69 0.41 -0.55 8.29 9.24 2thiA1 TYR 270 HA 0.21 0.06 0.68 -0.75 4.56 4.77 2thiA1 TYR 270 HB2 0.05 -0.03 0.14 -0.04 3.06 3.18 2thiA1 TYR 270 HB3 0.09 -0.05 0.02 -0.04 2.98 3.00 2thiA1 TYR 270 HD2 0.12 0.04 -0.02 -0.04 7.15 7.25 2thiA1 TYR 270 HE2 0.20 -0.00 -0.06 -0.04 6.85 6.94 2thiA1 SER 271 H 0.16 0.16 0.26 -0.55 8.46 8.49 2thiA1 SER 271 HA 0.08 0.36 1.15 -0.75 4.49 5.32 2thiA1 SER 271 HB2 0.07 0.04 -0.10 -0.04 3.95 3.92 2thiA1 SER 271 HB3 0.05 -0.01 0.11 -0.04 3.93 4.04 2thiA1 ASP 272 H -0.04 0.79 0.31 -0.55 8.40 8.91 2thiA1 ASP 272 HA -0.07 0.28 1.04 -0.75 4.63 5.13 2thiA1 ASP 272 HB2 -0.22 -0.07 0.21 -0.04 2.71 2.59 2thiA1 ASP 272 HB3 -0.36 -0.01 -0.04 -0.04 2.70 2.26 2thiA1 VAL 273 H 0.05 0.44 0.26 -0.55 8.24 8.44 2thiA1 VAL 273 HA 0.00 0.26 0.85 -0.75 4.13 4.48 2thiA1 VAL 273 HB 0.03 -0.06 -0.32 -0.04 2.12 1.73 2thiA1 VAL 273 HG13 0.01 0.01 -0.35 -0.04 0.97 0.59 2thiA1 VAL 273 HG23 0.12 0.01 -0.13 -0.04 0.95 0.92 2thiA1 VAL 274 H -0.01 0.67 0.29 -0.55 8.24 8.63 2thiA1 VAL 274 HA 0.04 0.16 0.75 -0.75 4.13 4.33 2thiA1 VAL 274 HB -0.03 -0.04 0.12 -0.04 2.12 2.13 2thiA1 VAL 274 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.85 2thiA1 VAL 274 HG23 0.02 0.06 -0.07 -0.04 0.95 0.92 2thiA1 SER 275 H -0.21 0.64 0.41 -0.55 8.46 8.74 2thiA1 SER 275 HA 0.14 0.18 0.94 -0.75 4.49 4.99 2thiA1 SER 275 HB2 -0.19 -0.04 -0.02 -0.04 3.95 3.65 2thiA1 SER 275 HB3 0.06 0.04 0.10 -0.04 3.93 4.08 2thiA1 VAL 276 H -0.06 0.26 0.20 -0.55 8.24 8.09 2thiA1 VAL 276 HA -0.30 0.30 1.11 -0.75 4.13 4.49 2thiA1 VAL 276 HB -0.24 0.02 0.06 -0.04 2.12 1.92 2thiA1 VAL 276 HG13 -0.13 0.05 -0.05 -0.04 0.97 0.79 2thiA1 VAL 276 HG23 -0.12 -0.01 -0.22 -0.04 0.95 0.56 2thiA1 ASN 277 H -0.08 0.62 0.33 -0.55 8.53 8.85 2thiA1 ASN 277 HA 0.12 0.22 0.56 -0.75 4.76 4.90 2thiA1 ASN 277 HB2 0.14 0.32 0.18 -0.04 2.88 3.48 2thiA1 ASN 277 HB3 0.00 -0.20 0.02 -0.04 2.79 2.57 2thiA1 ASN 277 HD21 -0.15 -0.02 -0.18 -0.04 7.03 6.64 2thiA1 ASN 277 HD22 -0.08 0.21 -0.18 -0.04 7.74 7.64 2thiA1 SER 278 H 0.06 0.78 0.27 -0.55 8.46 9.01 2thiA1 SER 278 HA -0.01 0.03 0.36 -0.75 4.49 4.11 2thiA1 SER 278 HB2 0.02 -0.09 0.04 -0.04 3.95 3.88 2thiA1 SER 278 HB3 0.05 0.21 -0.34 -0.04 3.93 3.81 2thiA1 LYS 279 H 0.00 0.06 -0.32 -0.55 8.42 7.60 2thiA1 LYS 279 HA -0.02 0.19 0.74 -0.75 4.32 4.48 2thiA1 LYS 279 HB2 -0.03 0.06 0.03 -0.04 1.87 1.90 2thiA1 LYS 279 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 2thiA1 LYS 279 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 2thiA1 LYS 279 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 2thiA1 LYS 279 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 2thiA1 LYS 279 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2thiA1 LYS 279 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2thiA1 LYS 279 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2thiA1 THR 280 H -0.03 0.36 -0.46 -0.55 8.28 7.60 2thiA1 THR 280 HA -0.03 0.07 0.40 -0.75 4.39 4.07 2thiA1 THR 280 HB -0.03 0.10 0.08 -0.04 4.32 4.43 2thiA1 THR 280 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.01 2thiA1 ALA 281 H -0.04 0.13 0.17 -0.55 8.40 8.11 2thiA1 ALA 281 HA -0.16 0.19 0.61 -0.75 4.34 4.23 2thiA1 ALA 281 HB3 -0.21 0.01 0.12 -0.04 1.41 1.29 2thiA1 HIS 282 H -0.00 0.05 -0.35 -0.55 8.41 7.56 2thiA1 HIS 282 HA -0.01 0.22 0.74 -0.75 4.63 4.83 2thiA1 HIS 282 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.31 2thiA1 HIS 282 HB3 0.02 -0.10 0.09 -0.04 3.20 3.17 2thiA1 HIS 282 HD2 -0.01 -0.02 -0.11 -0.04 6.97 6.78 2thiA1 HIS 282 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2thiA1 PRO 283 HA -0.04 0.12 0.43 -0.51 4.44 4.44 2thiA1 PRO 283 HB2 -0.06 0.04 -0.04 -0.04 2.28 2.18 2thiA1 PRO 283 HB3 -0.06 0.17 0.04 -0.04 2.02 2.13 2thiA1 PRO 283 HG2 -0.02 -0.09 0.07 -0.04 2.03 1.94 2thiA1 PRO 283 HG3 -0.04 0.13 0.01 -0.04 2.03 2.09 2thiA1 PRO 283 HD2 -0.05 0.18 -0.09 -0.04 3.68 3.69 2thiA1 PRO 283 HD3 -0.06 0.35 -0.23 -0.04 3.65 3.67 2thiA1 GLU 284 H 0.02 0.18 -0.08 -0.55 8.60 8.17 2thiA1 GLU 284 HA 0.00 0.17 0.53 -0.75 4.29 4.23 2thiA1 GLU 284 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 2thiA1 GLU 284 HB3 0.03 0.05 -0.01 -0.04 1.99 2.01 2thiA1 GLU 284 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.28 2thiA1 GLU 284 HG3 0.01 0.04 -0.00 -0.04 2.34 2.34 2thiA1 LEU 285 H 0.09 0.08 -0.25 -0.55 8.37 7.74 2thiA1 LEU 285 HA 0.16 0.12 0.41 -0.75 4.35 4.29 2thiA1 LEU 285 HB2 0.12 -0.04 0.05 -0.04 1.64 1.73 2thiA1 LEU 285 HB3 0.12 0.08 -0.01 -0.04 1.64 1.78 2thiA1 LEU 285 HG 0.27 0.02 -0.10 -0.04 1.64 1.79 2thiA1 LEU 285 HD13 0.12 0.00 -0.02 -0.04 0.93 0.99 2thiA1 LEU 285 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2thiA1 ALA 286 H 0.06 0.55 -0.10 -0.55 8.40 8.36 2thiA1 ALA 286 HA -0.05 0.01 0.39 -0.75 4.34 3.94 2thiA1 ALA 286 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2thiA1 LYS 287 H -0.00 0.45 -0.32 -0.55 8.42 8.00 2thiA1 LYS 287 HA 0.07 0.04 0.38 -0.75 4.32 4.05 2thiA1 LYS 287 HB2 -0.00 0.05 0.16 -0.04 1.87 2.04 2thiA1 LYS 287 HB3 0.06 -0.01 0.03 -0.04 1.79 1.83 2thiA1 LYS 287 HG2 -0.57 -0.02 0.00 -0.04 1.46 0.84 2thiA1 LYS 287 HG3 -0.21 0.12 0.08 -0.04 1.46 1.41 2thiA1 LYS 287 HD2 -0.11 -0.06 -0.08 -0.04 1.69 1.40 2thiA1 LYS 287 HD3 -0.11 -0.07 0.02 -0.04 1.68 1.47 2thiA1 LYS 287 HE2 -0.50 0.11 0.03 -0.04 2.99 2.59 2thiA1 LYS 287 HE3 -0.30 0.01 -0.04 -0.04 2.99 2.62 2thiA1 LYS 288 H 0.12 0.25 -0.54 -0.55 8.42 7.69 2thiA1 LYS 288 HA 0.14 0.06 0.50 -0.75 4.32 4.27 2thiA1 LYS 288 HB2 0.13 0.11 0.13 -0.04 1.87 2.20 2thiA1 LYS 288 HB3 0.29 0.14 0.15 -0.04 1.79 2.33 2thiA1 LYS 288 HG2 0.27 -0.03 -0.16 -0.04 1.46 1.49 2thiA1 LYS 288 HG3 0.12 -0.04 0.02 -0.04 1.46 1.52 2thiA1 LYS 288 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2thiA1 LYS 288 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2thiA1 LYS 288 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.84 2thiA1 LYS 288 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2thiA1 LEU 289 H 0.12 0.54 -0.08 -0.55 8.37 8.41 2thiA1 LEU 289 HA 0.06 0.03 0.43 -0.75 4.35 4.10 2thiA1 LEU 289 HB2 -0.89 0.03 0.05 -0.04 1.64 0.79 2thiA1 LEU 289 HB3 -0.23 0.11 0.13 -0.04 1.64 1.60 2thiA1 LEU 289 HG -0.31 -0.02 -0.30 -0.04 1.64 0.97 2thiA1 LEU 289 HD13 -0.95 -0.02 -0.03 -0.04 0.93 -0.11 2thiA1 LEU 289 HD23 -0.56 -0.01 -0.13 -0.04 0.89 0.15 2thiA1 ALA 290 H 0.05 0.55 -0.28 -0.55 8.40 8.17 2thiA1 ALA 290 HA -0.00 -0.01 0.35 -0.75 4.34 3.91 2thiA1 ALA 290 HB3 0.16 0.06 -0.04 -0.04 1.41 1.55 2thiA1 ASN 291 H 0.11 0.37 -0.40 -0.55 8.53 8.06 2thiA1 ASN 291 HA -0.00 0.03 0.37 -0.75 4.76 4.40 2thiA1 ASN 291 HB2 0.10 0.19 0.19 -0.04 2.88 3.32 2thiA1 ASN 291 HB3 0.06 -0.08 -0.06 -0.04 2.79 2.67 2thiA1 ASN 291 HD21 0.10 0.49 0.26 -0.04 7.03 7.84 2thiA1 ASN 291 HD22 0.15 0.26 0.13 -0.04 7.74 8.23 2thiA1 VAL 292 H 0.12 0.37 -0.33 -0.55 8.24 7.85 2thiA1 VAL 292 HA 0.11 -0.02 0.51 -0.75 4.13 3.98 2thiA1 VAL 292 HB 0.19 0.13 0.18 -0.04 2.12 2.58 2thiA1 VAL 292 HG13 0.25 -0.02 -0.13 -0.04 0.97 1.02 2thiA1 VAL 292 HG23 0.35 0.08 -0.01 -0.04 0.95 1.33 2thiA1 MET 293 H 0.04 0.68 -0.06 -0.55 8.47 8.58 2thiA1 MET 293 HA 0.09 -0.03 0.22 -0.75 4.52 4.04 2thiA1 MET 293 HB2 0.02 0.12 0.10 -0.04 2.15 2.35 2thiA1 MET 293 HB3 0.07 -0.08 0.00 -0.04 2.03 1.98 2thiA1 MET 293 HG2 0.08 -0.08 -0.03 -0.04 2.63 2.56 2thiA1 MET 293 HG3 -0.03 0.11 0.01 -0.04 2.56 2.61 2thiA1 MET 293 HE3 0.11 -0.00 -0.12 -0.04 2.10 2.05 2thiA1 ALA 294 H 0.03 0.22 -0.68 -0.55 8.40 7.43 2thiA1 ALA 294 HA 0.03 0.14 0.88 -0.75 4.34 4.64 2thiA1 ALA 294 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 2thiA1 SER 295 H 0.04 0.43 -0.19 -0.55 8.46 8.19 2thiA1 SER 295 HA 0.01 0.07 0.46 -0.75 4.49 4.27 2thiA1 SER 295 HB2 0.02 -0.17 0.16 -0.04 3.95 3.92 2thiA1 SER 295 HB3 0.04 0.29 0.23 -0.04 3.93 4.45 2thiA1 ALA 296 H 0.01 0.15 0.17 -0.55 8.40 8.18 2thiA1 ALA 296 HA -0.02 0.11 0.44 -0.75 4.34 4.11 2thiA1 ALA 296 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2thiA1 ASP 297 H 0.00 0.10 -0.11 -0.55 8.40 7.85 2thiA1 ASP 297 HA -0.02 0.09 0.38 -0.75 4.63 4.32 2thiA1 ASP 297 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2thiA1 ASP 297 HB3 0.00 0.08 -0.05 -0.04 2.70 2.69 2thiA1 THR 298 H 0.01 0.11 -0.25 -0.55 8.28 7.60 2thiA1 THR 298 HA -0.00 0.07 0.33 -0.75 4.39 4.04 2thiA1 THR 298 HB 0.04 0.15 0.01 -0.04 4.32 4.49 2thiA1 THR 298 HG23 0.07 -0.02 -0.26 -0.04 1.22 0.97 2thiA1 VAL 299 H -0.01 0.51 -0.16 -0.55 8.24 8.03 2thiA1 VAL 299 HA -0.09 0.04 0.39 -0.75 4.13 3.72 2thiA1 VAL 299 HB -0.03 0.01 0.08 -0.04 2.12 2.14 2thiA1 VAL 299 HG13 -0.03 -0.03 -0.03 -0.04 0.97 0.84 2thiA1 VAL 299 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 2thiA1 GLU 300 H -0.07 0.48 -0.30 -0.55 8.60 8.16 2thiA1 GLU 300 HA -0.15 -0.00 0.41 -0.75 4.29 3.79 2thiA1 GLU 300 HB2 -0.08 0.08 0.14 -0.04 2.09 2.19 2thiA1 GLU 300 HB3 -0.06 0.06 0.14 -0.04 1.99 2.09 2thiA1 GLU 300 HG2 -0.09 0.00 -0.07 -0.04 2.34 2.15 2thiA1 GLU 300 HG3 -0.11 -0.03 0.05 -0.04 2.34 2.21 2thiA1 GLN 301 H -0.08 0.60 -0.08 -0.55 8.47 8.37 2thiA1 GLN 301 HA -0.08 0.02 0.38 -0.75 4.36 3.92 2thiA1 GLN 301 HB2 -0.05 0.03 0.14 -0.04 2.15 2.24 2thiA1 GLN 301 HB3 -0.07 0.09 0.13 -0.04 2.02 2.13 2thiA1 GLN 301 HG2 -0.06 0.02 -0.05 -0.04 2.40 2.26 2thiA1 GLN 301 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.32 2thiA1 GLN 301 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 2thiA1 GLN 301 HE22 -0.02 -0.01 -0.10 -0.04 7.69 7.52 2thiA1 ALA 302 H -0.23 0.30 -0.40 -0.55 8.40 7.53 2thiA1 ALA 302 HA -0.30 0.14 0.47 -0.75 4.34 3.90 2thiA1 ALA 302 HB3 -0.94 -0.03 0.01 -0.04 1.41 0.41 2thiA1 LEU 303 H -0.25 0.37 -0.17 -0.55 8.37 7.78 2thiA1 LEU 303 HA -0.17 -0.03 0.70 -0.75 4.35 4.10 2thiA1 LEU 303 HB2 -0.22 0.11 0.12 -0.04 1.64 1.61 2thiA1 LEU 303 HB3 -0.14 -0.21 0.12 -0.04 1.64 1.37 2thiA1 LEU 303 HG -0.17 0.53 0.11 -0.04 1.64 2.07 2thiA1 LEU 303 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.71 2thiA1 LEU 303 HD23 0.00 -0.07 -0.10 -0.04 0.89 0.69 2thiA1 ARG 304 H -0.16 0.34 -0.14 -0.55 8.46 7.95 2thiA1 ARG 304 HA -0.17 -0.00 0.51 -0.75 4.34 3.93 2thiA1 ARG 304 HB2 -0.08 0.07 0.07 -0.04 1.90 1.92 2thiA1 ARG 304 HB3 -0.02 0.12 -0.04 -0.04 1.80 1.81 2thiA1 ARG 304 HG2 0.09 -0.04 0.04 -0.04 1.67 1.72 2thiA1 ARG 304 HG3 -0.06 0.02 0.03 -0.04 1.67 1.62 2thiA1 ARG 304 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2thiA1 ARG 304 HD3 0.03 0.03 -0.02 -0.04 3.22 3.22 2thiA1 PRO 305 HA -0.07 0.02 0.43 -0.51 4.44 4.32 2thiA1 PRO 305 HB2 -0.06 0.08 -0.16 -0.04 2.28 2.10 2thiA1 PRO 305 HB3 -0.09 -0.00 -0.57 -0.04 2.02 1.31 2thiA1 PRO 305 HG2 0.03 0.01 0.04 -0.04 2.03 2.06 2thiA1 PRO 305 HG3 0.02 0.05 -0.02 -0.04 2.03 2.03 2thiA1 PRO 305 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 2thiA1 PRO 305 HD3 -0.24 0.09 -0.02 -0.04 3.65 3.44 2thiA1 GLN 306 H -0.04 0.02 0.12 -0.55 8.47 8.01 2thiA1 GLN 306 HA -0.03 0.20 0.81 -0.75 4.36 4.58 2thiA1 GLN 306 HB2 -0.03 -0.11 0.14 -0.04 2.15 2.11 2thiA1 GLN 306 HB3 -0.03 -0.04 -0.03 -0.04 2.02 1.89 2thiA1 GLN 306 HG2 -0.06 0.14 -0.03 -0.04 2.40 2.41 2thiA1 GLN 306 HG3 -0.04 -0.07 -0.00 -0.04 2.39 2.23 2thiA1 GLN 306 HE21 -0.04 -0.09 -0.13 -0.04 6.97 6.67 2thiA1 GLN 306 HE22 -0.06 0.13 -0.61 -0.04 7.69 7.12 2thiA1 ALA 307 H -0.03 0.01 0.08 -0.55 8.40 7.92 2thiA1 ALA 307 HA -0.02 0.16 0.69 -0.75 4.34 4.42 2thiA1 ALA 307 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 2thiA1 ASP 308 H -0.02 0.08 0.13 -0.55 8.40 8.03 2thiA1 ASP 308 HA -0.05 0.12 0.49 -0.75 4.63 4.44 2thiA1 ASP 308 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 2thiA1 ASP 308 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 2thiA1 GLY 309 H -0.10 0.17 0.16 -0.55 8.43 8.10 2thiA1 GLY 309 HA2 -0.13 0.01 0.32 -0.51 4.01 3.70 2thiA1 GLY 309 HA3 -0.04 0.08 0.45 -0.51 4.01 3.98 2thiA1 GLN 310 H -0.14 0.19 -0.32 -0.55 8.47 7.65 2thiA1 GLN 310 HA -0.04 0.13 0.79 -0.75 4.36 4.49 2thiA1 GLN 310 HB2 -0.07 0.22 0.00 -0.04 2.15 2.26 2thiA1 GLN 310 HB3 -0.05 0.08 -0.03 -0.04 2.02 1.98 2thiA1 GLN 310 HG2 -0.00 0.04 -0.01 -0.04 2.40 2.39 2thiA1 GLN 310 HG3 -0.03 0.04 -0.20 -0.04 2.39 2.16 2thiA1 GLN 310 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 2thiA1 GLN 310 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.68 2thiA1 TYR 311 H 0.13 0.15 0.13 -0.55 8.29 8.15 2thiA1 TYR 311 HA -0.01 0.17 0.83 -0.75 4.56 4.80 2thiA1 TYR 311 HB2 0.04 0.02 0.10 -0.04 3.06 3.18 2thiA1 TYR 311 HB3 0.10 0.08 0.14 -0.04 2.98 3.26 2thiA1 TYR 311 HD2 0.07 0.02 -0.03 -0.04 7.15 7.17 2thiA1 TYR 311 HE2 0.06 0.01 -0.11 -0.04 6.85 6.77 2thiA1 PRO 312 HA -0.29 0.34 0.58 -0.51 4.44 4.56 2thiA1 PRO 312 HB2 -1.47 -0.08 0.00 -0.04 2.28 0.69 2thiA1 PRO 312 HB3 -0.66 0.05 0.11 -0.04 2.02 1.49 2thiA1 PRO 312 HG2 -1.31 -0.00 0.07 -0.04 2.03 0.74 2thiA1 PRO 312 HG3 -1.16 0.08 0.09 -0.04 2.03 1.00 2thiA1 PRO 312 HD2 0.02 0.10 0.18 -0.04 3.68 3.93 2thiA1 PRO 312 HD3 -0.08 0.15 0.20 -0.04 3.65 3.88 2thiA1 GLN 313 H -0.16 0.51 0.30 -0.55 8.47 8.57 2thiA1 GLN 313 HA -0.01 0.11 0.48 -0.75 4.36 4.19 2thiA1 GLN 313 HB2 0.03 -0.07 0.15 -0.04 2.15 2.21 2thiA1 GLN 313 HB3 0.07 -0.10 0.13 -0.04 2.02 2.08 2thiA1 GLN 313 HG2 -0.02 0.03 0.03 -0.04 2.40 2.41 2thiA1 GLN 313 HG3 -0.07 0.25 0.19 -0.04 2.39 2.72 2thiA1 GLN 313 HE21 0.21 0.08 0.09 -0.04 6.97 7.31 2thiA1 GLN 313 HE22 -0.11 0.62 0.15 -0.04 7.69 8.31 2thiA1 TYR 314 H -0.21 0.11 -0.21 -0.55 8.29 7.43 2thiA1 TYR 314 HA -0.04 0.05 0.18 -0.75 4.56 3.99 2thiA1 TYR 314 HB2 -0.06 0.11 -0.26 -0.04 3.06 2.79 2thiA1 TYR 314 HB3 -0.13 -0.00 -0.04 -0.04 2.98 2.76 2thiA1 TYR 314 HD2 -0.29 0.02 -0.28 -0.04 7.15 6.55 2thiA1 TYR 314 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 2thiA1 LEU 315 H 0.16 0.02 -0.22 -0.55 8.37 7.79 2thiA1 LEU 315 HA 0.15 0.02 0.61 -0.75 4.35 4.38 2thiA1 LEU 315 HB2 0.18 -0.00 -0.02 -0.04 1.64 1.76 2thiA1 LEU 315 HB3 0.17 0.05 -0.01 -0.04 1.64 1.81 2thiA1 LEU 315 HG 0.15 0.03 -0.12 -0.04 1.64 1.66 2thiA1 LEU 315 HD13 0.35 -0.00 -0.04 -0.04 0.93 1.19 2thiA1 LEU 315 HD23 0.14 -0.01 0.03 -0.04 0.89 1.01 2thiA1 LEU 316 H 0.17 0.26 0.20 -0.55 8.37 8.45 2thiA1 LEU 316 HA 0.28 0.17 0.71 -0.75 4.35 4.76 2thiA1 LEU 316 HB2 0.25 0.06 0.13 -0.04 1.64 2.04 2thiA1 LEU 316 HB3 0.36 0.10 -0.00 -0.04 1.64 2.06 2thiA1 LEU 316 HG 0.19 -0.09 0.03 -0.04 1.64 1.72 2thiA1 LEU 316 HD13 0.34 -0.02 -0.15 -0.04 0.93 1.06 2thiA1 LEU 316 HD23 0.26 0.03 -0.10 -0.04 0.89 1.04 2thiA1 PRO 317 HA 0.01 0.24 0.58 -0.51 4.44 4.76 2thiA1 PRO 317 HB2 -0.18 -0.13 0.08 -0.04 2.28 2.00 2thiA1 PRO 317 HB3 -0.17 0.07 0.06 -0.04 2.02 1.94 2thiA1 PRO 317 HG2 -1.41 0.03 -0.05 -0.04 2.03 0.57 2thiA1 PRO 317 HG3 -0.75 0.01 -0.07 -0.04 2.03 1.18 2thiA1 PRO 317 HD2 -0.23 0.07 0.22 -0.04 3.68 3.69 2thiA1 PRO 317 HD3 -0.06 0.28 0.09 -0.04 3.65 3.92 2thiA1 ALA 318 H -0.01 0.27 0.05 -0.55 8.40 8.16 2thiA1 ALA 318 HA 0.01 0.24 0.81 -0.75 4.34 4.65 2thiA1 ALA 318 HB3 -0.07 0.04 -0.18 -0.04 1.41 1.16 2thiA1 ARG 319 H -0.00 0.08 -0.08 -0.55 8.46 7.91 2thiA1 ARG 319 HA -0.03 0.36 0.97 -0.75 4.34 4.88 2thiA1 ARG 319 HB2 -0.00 -0.10 0.05 -0.04 1.90 1.81 2thiA1 ARG 319 HB3 0.03 -0.12 -0.03 -0.04 1.80 1.64 2thiA1 ARG 319 HG2 -0.01 0.07 -0.22 -0.04 1.67 1.46 2thiA1 ARG 319 HG3 -0.02 0.05 -0.19 -0.04 1.67 1.47 2thiA1 ARG 319 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 2thiA1 ARG 319 HD3 0.01 -0.16 0.00 -0.04 3.22 3.03 2thiA1 HIS 320 H 0.07 0.76 0.25 -0.55 8.41 8.95 2thiA1 HIS 320 HA 0.21 0.10 0.35 -0.75 4.63 4.54 2thiA1 HIS 320 HB2 0.05 -0.02 0.20 -0.04 3.26 3.45 2thiA1 HIS 320 HB3 0.06 -0.02 -0.01 -0.04 3.20 3.18 2thiA1 HIS 320 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 2thiA1 HIS 320 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 2thiA1 GLN 321 H 0.14 0.14 -0.06 -0.55 8.47 8.14 2thiA1 GLN 321 HA 0.08 0.08 0.32 -0.75 4.36 4.09 2thiA1 GLN 321 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 2thiA1 GLN 321 HB3 0.02 0.03 -0.08 -0.04 2.02 1.95 2thiA1 GLN 321 HG2 0.04 0.04 0.03 -0.04 2.40 2.47 2thiA1 GLN 321 HG3 0.06 0.01 0.06 -0.04 2.39 2.47 2thiA1 GLN 321 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2thiA1 GLN 321 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2thiA1 VAL 322 H 0.02 0.15 -0.35 -0.55 8.24 7.51 2thiA1 VAL 322 HA -0.08 0.05 0.37 -0.75 4.13 3.71 2thiA1 VAL 322 HB -0.24 0.12 0.04 -0.04 2.12 2.00 2thiA1 VAL 322 HG13 -0.25 0.01 -0.08 -0.04 0.97 0.61 2thiA1 VAL 322 HG23 -0.06 -0.00 0.05 -0.04 0.95 0.90 2thiA1 TYR 323 H 0.13 0.36 -0.17 -0.55 8.29 8.06 2thiA1 TYR 323 HA 0.00 0.02 0.43 -0.75 4.56 4.26 2thiA1 TYR 323 HB2 0.10 0.15 0.17 -0.04 3.06 3.43 2thiA1 TYR 323 HB3 0.12 0.01 -0.01 -0.04 2.98 3.06 2thiA1 TYR 323 HD2 0.16 0.09 -0.04 -0.04 7.15 7.31 2thiA1 TYR 323 HE2 0.15 0.01 -0.22 -0.04 6.85 6.75 2thiA1 GLU 324 H 0.16 0.44 -0.13 -0.55 8.60 8.53 2thiA1 GLU 324 HA 0.11 0.06 0.34 -0.75 4.29 4.04 2thiA1 GLU 324 HB2 0.08 0.04 0.09 -0.04 2.09 2.26 2thiA1 GLU 324 HB3 0.06 -0.02 0.01 -0.04 1.99 1.99 2thiA1 GLU 324 HG2 0.09 0.01 -0.03 -0.04 2.34 2.36 2thiA1 GLU 324 HG3 0.15 0.08 -0.02 -0.04 2.34 2.52 2thiA1 ALA 325 H 0.02 0.41 -0.24 -0.55 8.40 8.04 2thiA1 ALA 325 HA 0.01 0.06 0.48 -0.75 4.34 4.14 2thiA1 ALA 325 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 2thiA1 LEU 326 H -0.07 0.56 0.01 -0.55 8.37 8.33 2thiA1 LEU 326 HA 0.03 0.04 0.48 -0.75 4.35 4.14 2thiA1 LEU 326 HB2 -0.36 0.10 0.17 -0.04 1.64 1.51 2thiA1 LEU 326 HB3 -0.29 -0.07 0.04 -0.04 1.64 1.28 2thiA1 LEU 326 HG -0.25 0.04 0.12 -0.04 1.64 1.51 2thiA1 LEU 326 HD13 -0.87 -0.02 -0.02 -0.04 0.93 -0.02 2thiA1 LEU 326 HD23 -0.12 0.00 0.01 -0.04 0.89 0.74 2thiA1 MET 327 H 0.10 0.53 -0.25 -0.55 8.47 8.31 2thiA1 MET 327 HA 0.23 0.12 0.14 -0.75 4.52 4.26 2thiA1 MET 327 HB2 0.17 -0.08 -0.03 -0.04 2.15 2.16 2thiA1 MET 327 HB3 0.24 0.02 -0.16 -0.04 2.03 2.09 2thiA1 MET 327 HG2 0.12 0.19 0.03 -0.04 2.63 2.93 2thiA1 MET 327 HG3 0.09 0.03 -0.27 -0.04 2.56 2.37 2thiA1 MET 327 HE3 0.17 -0.01 -0.16 -0.04 2.10 2.05 2thiA1 GLN 328 H 0.04 0.28 -0.65 -0.55 8.47 7.59 2thiA1 GLN 328 HA 0.02 0.05 0.47 -0.75 4.36 4.15 2thiA1 GLN 328 HB2 -0.03 0.00 0.13 -0.04 2.15 2.22 2thiA1 GLN 328 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 2thiA1 GLN 328 HG2 0.02 -0.05 0.02 -0.04 2.40 2.34 2thiA1 GLN 328 HG3 0.02 0.19 0.08 -0.04 2.39 2.64 2thiA1 GLN 328 HE21 0.00 -0.07 0.00 -0.04 6.97 6.87 2thiA1 GLN 328 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2thiA1 ASP 329 H -0.09 0.21 0.00 -0.55 8.40 7.97 2thiA1 ASP 329 HA -0.20 0.10 0.55 -0.75 4.63 4.32 2thiA1 ASP 329 HB2 -0.64 0.05 0.11 -0.04 2.71 2.19 2thiA1 ASP 329 HB3 -0.67 -0.02 0.07 -0.04 2.70 2.04 2thiA1 TYR 330 H 0.02 0.55 -0.02 -0.55 8.29 8.29 2thiA1 TYR 330 HA 0.16 0.24 0.94 -0.75 4.56 5.15 2thiA1 TYR 330 HB2 0.30 -0.01 0.12 -0.04 3.06 3.43 2thiA1 TYR 330 HB3 0.33 -0.09 0.07 -0.04 2.98 3.25 2thiA1 TYR 330 HD2 0.09 0.02 0.04 -0.04 7.15 7.27 2thiA1 TYR 330 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 2thiA1 PRO 331 HA 0.16 0.14 0.35 -0.51 4.44 4.57 2thiA1 PRO 331 HB2 0.12 0.02 0.01 -0.04 2.28 2.39 2thiA1 PRO 331 HB3 0.09 0.03 0.09 -0.04 2.02 2.18 2thiA1 PRO 331 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 2thiA1 PRO 331 HG3 0.07 0.14 0.01 -0.04 2.03 2.20 2thiA1 PRO 331 HD2 0.17 0.07 0.16 -0.04 3.68 4.04 2thiA1 PRO 331 HD3 0.06 0.36 -0.29 -0.04 3.65 3.74 2thiA1 ILE 332 H 0.31 0.13 -0.50 -0.55 8.25 7.64 2thiA1 ILE 332 HA 0.22 0.11 0.42 -0.75 4.18 4.18 2thiA1 ILE 332 HB 0.38 -0.02 0.01 -0.04 1.89 2.22 2thiA1 ILE 332 HG12 0.16 0.07 -0.01 -0.04 1.49 1.68 2thiA1 ILE 332 HG13 0.20 -0.04 -0.03 -0.04 1.21 1.30 2thiA1 ILE 332 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 2thiA1 ILE 332 HD13 -0.14 0.02 -0.12 -0.04 0.88 0.59 2thiA1 TYR 333 H 0.46 0.51 -0.11 -0.55 8.29 8.59 2thiA1 TYR 333 HA 0.30 0.00 0.36 -0.75 4.56 4.47 2thiA1 TYR 333 HB2 0.23 0.21 -0.02 -0.04 3.06 3.44 2thiA1 TYR 333 HB3 0.25 0.00 0.01 -0.04 2.98 3.21 2thiA1 TYR 333 HD2 0.19 0.01 0.00 -0.04 7.15 7.32 2thiA1 TYR 333 HE2 -0.25 0.10 -0.00 -0.04 6.85 6.66 2thiA1 SER 334 H 0.27 0.39 -0.60 -0.55 8.46 7.97 2thiA1 SER 334 HA 0.19 0.05 0.50 -0.75 4.49 4.47 2thiA1 SER 334 HB2 0.14 0.02 0.10 -0.04 3.95 4.17 2thiA1 SER 334 HB3 0.14 0.30 0.19 -0.04 3.93 4.51 2thiA1 GLU 335 H 0.19 0.41 -0.03 -0.55 8.60 8.62 2thiA1 GLU 335 HA 0.09 0.06 0.52 -0.75 4.29 4.21 2thiA1 GLU 335 HB2 0.26 0.16 0.20 -0.04 2.09 2.66 2thiA1 GLU 335 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 2thiA1 GLU 335 HG2 0.05 -0.00 0.06 -0.04 2.34 2.40 2thiA1 GLU 335 HG3 -0.09 0.03 0.06 -0.04 2.34 2.31 2thiA1 LEU 336 H 0.26 0.38 -0.12 -0.55 8.37 8.34 2thiA1 LEU 336 HA 0.22 0.05 0.43 -0.75 4.35 4.30 2thiA1 LEU 336 HB2 0.33 0.05 0.07 -0.04 1.64 2.05 2thiA1 LEU 336 HB3 0.30 -0.03 -0.04 -0.04 1.64 1.82 2thiA1 LEU 336 HG 0.08 0.19 -0.11 -0.04 1.64 1.76 2thiA1 LEU 336 HD13 -0.41 -0.01 -0.17 -0.04 0.93 0.30 2thiA1 LEU 336 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 2thiA1 ALA 337 H 0.19 0.42 -0.38 -0.55 8.40 8.09 2thiA1 ALA 337 HA -0.51 0.00 0.38 -0.75 4.34 3.46 2thiA1 ALA 337 HB3 0.02 0.05 0.07 -0.04 1.41 1.52 2thiA1 GLN 338 H 0.06 0.32 -0.32 -0.55 8.47 7.98 2thiA1 GLN 338 HA 0.01 0.03 0.38 -0.75 4.36 4.03 2thiA1 GLN 338 HB2 0.06 0.16 0.15 -0.04 2.15 2.48 2thiA1 GLN 338 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.95 2thiA1 GLN 338 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 2thiA1 GLN 338 HG3 0.04 0.06 0.05 -0.04 2.39 2.50 2thiA1 GLN 338 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2thiA1 GLN 338 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2thiA1 ILE 339 H 0.09 0.32 -0.30 -0.55 8.25 7.81 2thiA1 ILE 339 HA 0.08 0.03 0.36 -0.75 4.18 3.90 2thiA1 ILE 339 HB 0.16 0.13 0.15 -0.04 1.89 2.29 2thiA1 ILE 339 HG12 0.10 -0.03 0.03 -0.04 1.49 1.56 2thiA1 ILE 339 HG13 0.15 0.19 0.08 -0.04 1.21 1.59 2thiA1 ILE 339 HG23 0.20 -0.03 -0.17 -0.04 0.93 0.90 2thiA1 ILE 339 HD13 0.22 -0.02 -0.10 -0.04 0.88 0.94 2thiA1 VAL 340 H 0.03 0.46 -0.17 -0.55 8.24 8.01 2thiA1 VAL 340 HA -0.04 0.05 0.45 -0.75 4.13 3.84 2thiA1 VAL 340 HB 0.09 0.02 0.04 -0.04 2.12 2.23 2thiA1 VAL 340 HG13 -0.39 0.01 -0.11 -0.04 0.97 0.44 2thiA1 VAL 340 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 2thiA1 ASN 341 H -0.04 0.35 -0.45 -0.55 8.53 7.84 2thiA1 ASN 341 HA -0.01 0.09 0.65 -0.75 4.76 4.74 2thiA1 ASN 341 HB2 -0.02 0.14 0.11 -0.04 2.88 3.08 2thiA1 ASN 341 HB3 0.02 -0.09 0.13 -0.04 2.79 2.81 2thiA1 ASN 341 HD21 0.22 -0.09 -0.04 -0.04 7.03 7.08 2thiA1 ASN 341 HD22 0.11 0.04 0.03 -0.04 7.74 7.87 2thiA1 LYS 342 H -0.06 0.23 -0.46 -0.55 8.42 7.57 2thiA1 LYS 342 HA -0.03 0.05 0.46 -0.75 4.32 4.05 2thiA1 LYS 342 HB2 -0.08 -0.05 -0.01 -0.04 1.87 1.69 2thiA1 LYS 342 HB3 -0.04 -0.10 0.10 -0.04 1.79 1.70 2thiA1 LYS 342 HG2 0.01 0.27 0.11 -0.04 1.46 1.81 2thiA1 LYS 342 HG3 0.02 -0.07 0.07 -0.04 1.46 1.44 2thiA1 LYS 342 HD2 -0.01 -0.09 0.04 -0.04 1.69 1.60 2thiA1 LYS 342 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 2thiA1 LYS 342 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 2thiA1 LYS 342 HE3 0.03 0.07 -0.20 -0.04 2.99 2.84 2thiA1 PRO 343 HA -0.06 0.13 0.53 -0.51 4.44 4.53 2thiA1 PRO 343 HB2 -0.04 -0.01 0.10 -0.04 2.28 2.28 2thiA1 PRO 343 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 2thiA1 PRO 343 HG2 -0.02 0.01 0.11 -0.04 2.03 2.08 2thiA1 PRO 343 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2thiA1 PRO 343 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 2thiA1 PRO 343 HD3 -0.03 0.17 0.27 -0.04 3.65 4.02 2thiA1 SER 344 H -0.08 0.09 -0.03 -0.55 8.46 7.90 2thiA1 SER 344 HA -0.11 0.17 0.55 -0.75 4.49 4.34 2thiA1 SER 344 HB2 -0.07 0.02 0.16 -0.04 3.95 4.02 2thiA1 SER 344 HB3 -0.06 -0.03 0.09 -0.04 3.93 3.89 2thiA1 ASN 345 H -0.31 0.15 -0.52 -0.55 8.53 7.31 2thiA1 ASN 345 HA -0.20 0.16 0.38 -0.75 4.76 4.35 2thiA1 ASN 345 HB2 -1.60 0.00 -0.05 -0.04 2.88 1.19 2thiA1 ASN 345 HB3 -1.55 -0.05 -0.10 -0.04 2.79 1.05 2thiA1 ASN 345 HD21 -0.20 -0.06 -0.07 -0.04 7.03 6.66 2thiA1 ASN 345 HD22 -0.63 0.20 -0.02 -0.04 7.74 7.25 2thiA1 ARG 346 H -0.06 0.54 0.32 -0.55 8.46 8.70 2thiA1 ARG 346 HA -0.03 0.10 0.78 -0.75 4.34 4.44 2thiA1 ARG 346 HB2 -0.25 -0.02 -0.06 -0.04 1.90 1.54 2thiA1 ARG 346 HB3 -0.76 -0.01 0.00 -0.04 1.80 0.98 2thiA1 ARG 346 HG2 -0.34 0.25 -0.39 -0.04 1.67 1.16 2thiA1 ARG 346 HG3 -0.97 -0.11 -0.11 -0.04 1.67 0.44 2thiA1 ARG 346 HD2 -0.39 -0.09 0.05 -0.04 3.22 2.74 2thiA1 ARG 346 HD3 -0.24 0.34 -0.08 -0.04 3.22 3.20 2thiA1 VAL 347 H 0.18 0.16 0.14 -0.55 8.24 8.17 2thiA1 VAL 347 HA 0.31 0.20 0.76 -0.75 4.13 4.66 2thiA1 VAL 347 HB 0.14 -0.01 0.13 -0.04 2.12 2.35 2thiA1 VAL 347 HG13 0.11 0.02 -0.11 -0.04 0.97 0.95 2thiA1 VAL 347 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 2thiA1 PHE 348 H 0.27 0.65 0.29 -0.55 8.34 9.00 2thiA1 PHE 348 HA 0.07 0.09 0.55 -0.75 4.62 4.57 2thiA1 PHE 348 HB2 -0.20 -0.01 -0.06 -0.04 3.15 2.83 2thiA1 PHE 348 HB3 -0.26 -0.13 0.09 -0.04 3.06 2.72 2thiA1 PHE 348 HD2 -0.31 -0.02 -0.01 -0.04 7.28 6.89 2thiA1 PHE 348 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.21 2thiA1 PHE 348 HZ -0.17 -0.03 -0.01 -0.04 7.32 7.07 2thiA1 ARG 349 H 0.03 0.26 0.27 -0.55 8.46 8.47 2thiA1 ARG 349 HA -0.26 0.15 0.83 -0.75 4.34 4.31 2thiA1 ARG 349 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.91 2thiA1 ARG 349 HB3 -0.08 0.03 0.08 -0.04 1.80 1.79 2thiA1 ARG 349 HG2 0.04 -0.06 -0.43 -0.04 1.67 1.17 2thiA1 ARG 349 HG3 0.08 -0.00 -0.00 -0.04 1.67 1.70 2thiA1 ARG 349 HD2 -0.05 -0.06 0.14 -0.04 3.22 3.21 2thiA1 ARG 349 HD3 0.00 0.01 0.09 -0.04 3.22 3.27 2thiA1 LEU 350 H -0.29 0.25 0.28 -0.55 8.37 8.05 2thiA1 LEU 350 HA -0.23 0.14 0.75 -0.75 4.35 4.26 2thiA1 LEU 350 HB2 -0.44 0.21 0.16 -0.04 1.64 1.53 2thiA1 LEU 350 HB3 -0.39 -0.06 0.09 -0.04 1.64 1.24 2thiA1 LEU 350 HG -0.93 -0.09 -0.31 -0.04 1.64 0.27 2thiA1 LEU 350 HD13 -0.41 -0.02 -0.05 -0.04 0.93 0.41 2thiA1 LEU 350 HD23 -0.61 0.11 0.01 -0.04 0.89 0.36 2thiA1 GLY 351 H -0.18 0.16 0.11 -0.55 8.43 7.98 2thiA1 GLY 351 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 2thiA1 GLY 351 HA3 -0.08 0.19 0.37 -0.51 4.01 3.98 2thiA1 PRO 352 HA 0.13 -0.01 0.40 -0.51 4.44 4.45 2thiA1 PRO 352 HB2 0.06 0.03 0.04 -0.04 2.28 2.36 2thiA1 PRO 352 HB3 0.12 0.08 0.05 -0.04 2.02 2.23 2thiA1 PRO 352 HG2 0.02 0.08 0.09 -0.04 2.03 2.17 2thiA1 PRO 352 HG3 0.03 0.03 -0.02 -0.04 2.03 2.02 2thiA1 PRO 352 HD2 -0.00 0.23 0.29 -0.04 3.68 4.16 2thiA1 PRO 352 HD3 -0.02 0.11 0.29 -0.04 3.65 4.00 2thiA1 GLU 353 H -0.01 0.22 -0.20 -0.55 8.60 8.06 2thiA1 GLU 353 HA -0.01 0.14 0.64 -0.75 4.29 4.30 2thiA1 GLU 353 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 2thiA1 GLU 353 HB3 0.07 -0.06 0.19 -0.04 1.99 2.15 2thiA1 GLU 353 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 2thiA1 GLU 353 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 2thiA1 VAL 354 H -0.04 0.41 -0.72 -0.55 8.24 7.33 2thiA1 VAL 354 HA -0.03 0.01 0.28 -0.75 4.13 3.64 2thiA1 VAL 354 HB -0.17 0.24 0.03 -0.04 2.12 2.18 2thiA1 VAL 354 HG13 0.02 0.02 -0.00 -0.04 0.97 0.97 2thiA1 VAL 354 HG23 -0.21 -0.01 -0.10 -0.04 0.95 0.59 2thiA1 ARG 355 H -0.02 0.20 -0.20 -0.55 8.46 7.88 2thiA1 ARG 355 HA 0.13 0.11 0.41 -0.75 4.34 4.24 2thiA1 ARG 355 HB2 -0.05 -0.00 0.07 -0.04 1.90 1.87 2thiA1 ARG 355 HB3 0.04 0.04 -0.04 -0.04 1.80 1.80 2thiA1 ARG 355 HG2 0.15 0.02 -0.06 -0.04 1.67 1.74 2thiA1 ARG 355 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.62 2thiA1 ARG 355 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2thiA1 ARG 355 HD3 0.04 0.04 -0.08 -0.04 3.22 3.18 2thiA1 THR 356 H 0.05 0.16 -0.09 -0.55 8.28 7.85 2thiA1 THR 356 HA 0.04 0.10 0.54 -0.75 4.39 4.32 2thiA1 THR 356 HB 0.03 0.02 0.08 -0.04 4.32 4.41 2thiA1 THR 356 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 2thiA1 TRP 357 H 0.25 0.48 -0.15 -0.55 7.97 7.99 2thiA1 TRP 357 HA -0.02 0.04 0.36 -0.75 4.62 4.24 2thiA1 TRP 357 HB2 -0.03 0.05 0.05 -0.04 3.23 3.26 2thiA1 TRP 357 HB3 -0.05 0.06 0.03 -0.04 3.23 3.23 2thiA1 TRP 357 HD1 -0.02 -0.01 -0.06 -0.04 7.22 7.09 2thiA1 TRP 357 HE1 -0.01 0.65 -0.09 -0.04 10.20 10.71 2thiA1 TRP 357 HE3 -0.05 0.06 -0.43 -0.04 7.59 7.13 2thiA1 TRP 357 HZ2 -0.02 0.04 -0.13 -0.04 7.44 7.29 2thiA1 TRP 357 HZ3 -0.02 -0.02 -0.05 -0.04 7.13 7.00 2thiA1 TRP 357 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2thiA1 LEU 358 H 0.29 0.53 -0.20 -0.55 8.37 8.44 2thiA1 LEU 358 HA 0.25 0.01 0.45 -0.75 4.35 4.30 2thiA1 LEU 358 HB2 0.19 0.26 0.25 -0.04 1.64 2.30 2thiA1 LEU 358 HB3 0.14 -0.01 -0.02 -0.04 1.64 1.71 2thiA1 LEU 358 HG 0.20 -0.09 0.00 -0.04 1.64 1.72 2thiA1 LEU 358 HD13 0.35 0.00 -0.01 -0.04 0.93 1.23 2thiA1 LEU 358 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 2thiA1 LYS 359 H 0.05 0.51 -0.14 -0.55 8.42 8.28 2thiA1 LYS 359 HA -0.01 -0.02 0.34 -0.75 4.32 3.88 2thiA1 LYS 359 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 2thiA1 LYS 359 HB3 -0.00 0.12 0.23 -0.04 1.79 2.10 2thiA1 LYS 359 HG2 -0.03 0.01 -0.24 -0.04 1.46 1.15 2thiA1 LYS 359 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2thiA1 LYS 359 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 2thiA1 LYS 359 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2thiA1 LYS 359 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2thiA1 LYS 359 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2thiA1 ASP 360 H -0.14 0.45 -0.33 -0.55 8.40 7.83 2thiA1 ASP 360 HA -0.14 0.06 0.53 -0.75 4.63 4.32 2thiA1 ASP 360 HB2 -0.34 0.10 0.11 -0.04 2.71 2.54 2thiA1 ASP 360 HB3 -0.24 -0.06 0.01 -0.04 2.70 2.38 2thiA1 ALA 361 H -0.47 0.59 -0.05 -0.55 8.40 7.93 2thiA1 ALA 361 HA -0.54 -0.00 0.49 -0.75 4.34 3.53 2thiA1 ALA 361 HB3 -0.86 0.02 0.15 -0.04 1.41 0.69 2thiA1 LYS 362 H -0.15 0.52 -0.22 -0.55 8.42 8.02 2thiA1 LYS 362 HA -0.08 0.02 0.49 -0.75 4.32 4.00 2thiA1 LYS 362 HB2 -0.06 0.18 0.05 -0.04 1.87 2.00 2thiA1 LYS 362 HB3 -0.04 -0.08 0.07 -0.04 1.79 1.70 2thiA1 LYS 362 HG2 -0.01 -0.13 -0.10 -0.04 1.46 1.18 2thiA1 LYS 362 HG3 -0.02 0.30 -0.04 -0.04 1.46 1.66 2thiA1 LYS 362 HD2 -0.00 0.09 -0.04 -0.04 1.69 1.70 2thiA1 LYS 362 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2thiA1 LYS 362 HE2 0.04 -0.20 -0.18 -0.04 2.99 2.61 2thiA1 LYS 362 HE3 0.06 0.06 -0.16 -0.04 2.99 2.91 2thiA1 GLN 363 H -0.13 0.35 -0.36 -0.55 8.47 7.78 2thiA1 GLN 363 HA -0.07 0.07 0.59 -0.75 4.36 4.21 2thiA1 GLN 363 HB2 -0.10 0.12 0.07 -0.04 2.15 2.20 2thiA1 GLN 363 HB3 -0.07 -0.06 0.13 -0.04 2.02 1.98 2thiA1 GLN 363 HG2 -0.05 -0.06 0.04 -0.04 2.40 2.29 2thiA1 GLN 363 HG3 -0.08 0.06 0.11 -0.04 2.39 2.43 2thiA1 GLN 363 HE21 -0.05 -0.09 -0.06 -0.04 6.97 6.72 2thiA1 GLN 363 HE22 -0.05 0.03 0.00 -0.04 7.69 7.63 2thiA1 VAL 364 H -0.16 0.23 -0.24 -0.55 8.24 7.52 2thiA1 VAL 364 HA -0.09 0.20 1.07 -0.75 4.13 4.55 2thiA1 VAL 364 HB -0.14 0.00 -0.02 -0.04 2.12 1.92 2thiA1 VAL 364 HG13 -0.26 0.04 0.09 -0.04 0.97 0.80 2thiA1 VAL 364 HG23 -0.11 0.01 0.01 -0.04 0.95 0.82 2thiA1 LEU 365 H -0.15 0.60 0.18 -0.55 8.37 8.45 2thiA1 LEU 365 HA -0.11 0.04 0.45 -0.75 4.35 3.97 2thiA1 LEU 365 HB2 -0.13 0.28 0.18 -0.04 1.64 1.92 2thiA1 LEU 365 HB3 -0.06 -0.02 -0.09 -0.04 1.64 1.44 2thiA1 LEU 365 HG -0.09 -0.02 -0.04 -0.04 1.64 1.46 2thiA1 LEU 365 HD13 -0.37 -0.00 -0.03 -0.04 0.93 0.49 2thiA1 LEU 365 HD23 -0.09 -0.02 -0.16 -0.04 0.89 0.58 2thiA1 PRO 366 HA -0.02 0.11 0.42 -0.51 4.44 4.44 2thiA1 PRO 366 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 2thiA1 PRO 366 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 2thiA1 PRO 366 HG2 -0.03 0.16 0.12 -0.04 2.03 2.23 2thiA1 PRO 366 HG3 -0.03 -0.02 0.06 -0.04 2.03 2.00 2thiA1 PRO 366 HD2 -0.06 0.12 -0.22 -0.04 3.68 3.47 2thiA1 PRO 366 HD3 -0.07 0.06 0.16 -0.04 3.65 3.76 2thiA1 GLU 367 H -0.04 0.21 -0.46 -0.55 8.60 7.75 2thiA1 GLU 367 HA -0.02 -0.00 0.39 -0.75 4.29 3.91 2thiA1 GLU 367 HB2 -0.05 0.17 0.10 -0.04 2.09 2.27 2thiA1 GLU 367 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.89 2thiA1 GLU 367 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.31 2thiA1 GLU 367 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 2thiA1 ALA 368 H -0.04 0.47 -0.08 -0.55 8.40 8.20 2thiA1 ALA 368 HA -0.02 -0.00 0.33 -0.75 4.34 3.90 2thiA1 ALA 368 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 2thiA1 LEU 369 H -0.01 0.20 -0.60 -0.55 8.37 7.41 2thiA1 LEU 369 HA 0.01 0.09 0.80 -0.75 4.35 4.50 2thiA1 LEU 369 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 2thiA1 LEU 369 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 2thiA1 LEU 369 HG 0.01 0.10 -0.08 -0.04 1.64 1.62 2thiA1 LEU 369 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.77 2thiA1 LEU 369 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2thiA1 GLY 370 H -0.01 0.70 0.04 -0.55 8.43 8.62 2thiA1 GLY 370 HA2 -0.00 0.04 0.15 -0.51 4.01 3.69 2thiA1 GLY 370 HA3 0.00 0.13 0.58 -0.51 4.01 4.21