============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 9 1.040 10.694 5.670 55.716 -99.200 -91.000 TRP6 9 1.020 8.524 6.004 54.816 -99.200 -91.000 TYR 34 0.840 14.599 11.884 30.034 -99.200 -91.000 PHE 37 1.000 7.717 5.351 31.872 -99.200 -91.000 HIS 45 0.900 5.600 -4.970 32.983 -99.200 -91.000 HIS 48 0.900 6.429 -0.745 32.274 -99.200 -91.000 PHE 58 1.000 11.971 13.294 42.115 -99.200 -91.000 HIS 63 0.900 11.224 19.413 42.704 -99.200 -91.000 TRP 97 1.040 2.397 -2.423 20.746 -99.200 -91.000 TRP6 97 1.020 4.354 -3.709 20.709 -99.200 -91.000 PHE 108 1.000 -0.611 5.282 36.632 -99.200 -91.000 PHE 111 1.000 -0.532 15.229 31.629 -99.200 -91.000 TYR 124 0.840 9.132 8.554 14.229 -99.200 -91.000 TRP 126 1.040 14.335 13.913 20.678 -99.200 -91.000 TRP6 126 1.020 12.515 14.422 22.052 -99.200 -91.000 PHE 135 1.000 23.479 8.598 16.455 -99.200 -91.000 HIS 142 0.900 30.772 15.611 21.550 -99.200 -91.000 PHE 143 1.000 28.471 9.225 24.223 -99.200 -91.000 TYR 147 0.840 30.938 6.553 28.490 -99.200 -91.000 PHE 164 1.000 26.820 0.339 14.656 -99.200 -91.000 PHE 167 1.000 28.815 -0.511 20.892 -99.200 -91.000 TYR 169 0.840 17.643 2.137 23.840 -99.200 -91.000 TYR 175 0.840 19.858 13.877 19.714 -99.200 -91.000 PHE 177 1.000 19.656 13.895 31.584 -99.200 -91.000 TYR 181 0.840 21.284 20.866 30.311 -99.200 -91.000 TRP 196 1.040 25.025 3.990 37.067 -99.200 -91.000 TRP6 196 1.020 24.759 5.990 38.277 -99.200 -91.000 PHE 214 1.000 22.513 17.384 39.912 -99.200 -91.000 PHE 229 1.000 6.634 -6.440 41.826 -99.200 -91.000 TRP 238 1.040 -0.494 -7.589 30.673 -99.200 -91.000 TRP6 238 1.020 1.368 -6.824 29.436 -99.200 -91.000 TYR 247 0.840 -11.730 -11.326 41.447 -99.200 -91.000 PHE 249 1.000 -3.568 -3.617 39.566 -99.200 -91.000 TYR 250 0.840 -8.957 -6.275 46.408 -99.200 -91.000 PHE 252 1.000 0.798 -8.838 41.896 -99.200 -91.000 TRP 253 1.040 -1.429 -4.857 43.600 -99.200 -91.000 TRP6 253 1.020 0.840 -4.481 44.040 -99.200 -91.000 TYR 264 0.840 6.105 -5.991 47.067 -99.200 -91.000 TYR 267 0.840 10.162 -0.721 46.846 -99.200 -91.000 PHE 268 1.000 5.047 -1.382 44.093 -99.200 -91.000 PHE 270 1.000 1.667 8.499 45.582 -99.200 -91.000 HIS 305 0.900 -7.292 -1.030 36.764 -99.200 -91.000 TYR 316 0.840 -19.052 -9.544 40.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4ts1A1 ASP 2 H -0.01 0.21 0.13 -0.55 8.40 8.19 4ts1A1 ASP 2 HA -0.01 0.14 0.71 -0.75 4.63 4.72 4ts1A1 ASP 2 HB2 -0.01 0.04 0.07 -0.04 2.71 2.77 4ts1A1 ASP 2 HB3 -0.01 0.08 0.00 -0.04 2.70 2.73 4ts1A1 LEU 3 H -0.03 0.18 0.04 -0.55 8.37 8.01 4ts1A1 LEU 3 HA -0.07 0.12 0.46 -0.75 4.35 4.11 4ts1A1 LEU 3 HB2 -0.06 0.07 0.12 -0.04 1.64 1.73 4ts1A1 LEU 3 HB3 -0.14 0.01 0.11 -0.04 1.64 1.59 4ts1A1 LEU 3 HG -0.17 0.12 0.05 -0.04 1.64 1.59 4ts1A1 LEU 3 HD13 -0.98 -0.00 -0.10 -0.04 0.93 -0.20 4ts1A1 LEU 3 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.52 4ts1A1 LEU 4 H -0.06 0.25 -0.25 -0.55 8.37 7.76 4ts1A1 LEU 4 HA -0.04 0.02 0.28 -0.75 4.35 3.87 4ts1A1 LEU 4 HB2 -0.03 0.09 0.03 -0.04 1.64 1.68 4ts1A1 LEU 4 HB3 -0.01 0.12 0.00 -0.04 1.64 1.71 4ts1A1 LEU 4 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 4ts1A1 LEU 4 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 4ts1A1 LEU 4 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 4ts1A1 ALA 5 H -0.00 0.30 -0.41 -0.55 8.40 7.74 4ts1A1 ALA 5 HA 0.03 -0.01 0.26 -0.75 4.34 3.87 4ts1A1 ALA 5 HB3 0.01 0.08 0.09 -0.04 1.41 1.55 4ts1A1 GLU 6 H 0.03 0.46 -0.47 -0.55 8.60 8.07 4ts1A1 GLU 6 HA 0.28 0.07 0.84 -0.75 4.29 4.73 4ts1A1 GLU 6 HB2 0.06 0.00 0.09 -0.04 2.09 2.20 4ts1A1 GLU 6 HB3 0.06 0.10 0.08 -0.04 1.99 2.19 4ts1A1 GLU 6 HG2 0.35 -0.03 -0.01 -0.04 2.34 2.62 4ts1A1 GLU 6 HG3 0.38 -0.08 0.07 -0.04 2.34 2.67 4ts1A1 LEU 7 H 0.02 0.62 -0.03 -0.55 8.37 8.44 4ts1A1 LEU 7 HA -0.01 0.09 0.53 -0.75 4.35 4.21 4ts1A1 LEU 7 HB2 -0.02 0.10 0.18 -0.04 1.64 1.86 4ts1A1 LEU 7 HB3 0.01 -0.09 -0.09 -0.04 1.64 1.42 4ts1A1 LEU 7 HG -0.13 0.10 -0.05 -0.04 1.64 1.51 4ts1A1 LEU 7 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.58 4ts1A1 LEU 7 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 4ts1A1 GLN 8 H 0.04 0.77 0.01 -0.55 8.47 8.74 4ts1A1 GLN 8 HA 0.01 -0.03 0.36 -0.75 4.36 3.94 4ts1A1 GLN 8 HB2 0.03 0.14 0.05 -0.04 2.15 2.34 4ts1A1 GLN 8 HB3 0.08 0.21 0.05 -0.04 2.02 2.31 4ts1A1 GLN 8 HG2 0.04 0.01 -0.05 -0.04 2.40 2.36 4ts1A1 GLN 8 HG3 0.03 -0.00 -0.04 -0.04 2.39 2.34 4ts1A1 GLN 8 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.79 4ts1A1 GLN 8 HE22 0.02 0.02 -0.13 -0.04 7.69 7.56 4ts1A1 TRP 9 H 0.21 0.18 -0.51 -0.55 7.97 7.30 4ts1A1 TRP 9 HA -0.03 0.03 0.42 -0.75 4.62 4.29 4ts1A1 TRP 9 HB2 -0.03 -0.01 0.15 -0.04 3.23 3.30 4ts1A1 TRP 9 HB3 -0.04 -0.00 0.24 -0.04 3.23 3.39 4ts1A1 TRP 9 HD1 -0.03 -0.01 0.06 -0.04 7.22 7.19 4ts1A1 TRP 9 HE1 -0.04 -0.03 -0.01 -0.04 10.20 10.07 4ts1A1 TRP 9 HE3 -0.05 0.11 0.05 -0.04 7.59 7.67 4ts1A1 TRP 9 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.32 4ts1A1 TRP 9 HZ3 -0.05 0.10 -0.01 -0.04 7.13 7.13 4ts1A1 TRP 9 HH2 -0.04 -0.00 -0.22 -0.04 7.19 6.88 4ts1A1 ARG 10 H -0.07 0.58 -0.25 -0.55 8.46 8.17 4ts1A1 ARG 10 HA -1.07 0.02 0.50 -0.75 4.34 3.04 4ts1A1 ARG 10 HB2 -0.16 -0.01 0.07 -0.04 1.90 1.76 4ts1A1 ARG 10 HB3 -0.32 0.03 -0.05 -0.04 1.80 1.42 4ts1A1 ARG 10 HG2 -0.71 -0.12 0.04 -0.04 1.67 0.83 4ts1A1 ARG 10 HG3 0.07 0.31 0.16 -0.04 1.67 2.16 4ts1A1 ARG 10 HD2 -0.04 -0.11 0.00 -0.04 3.22 3.03 4ts1A1 ARG 10 HD3 -0.17 0.30 0.11 -0.04 3.22 3.42 4ts1A1 GLY 11 H -0.15 0.23 -0.76 -0.55 8.43 7.20 4ts1A1 GLY 11 HA2 -0.06 0.04 0.28 -0.51 4.01 3.77 4ts1A1 GLY 11 HA3 -0.08 0.00 0.35 -0.51 4.01 3.77 4ts1A1 LEU 12 H -0.03 0.51 -0.09 -0.55 8.37 8.21 4ts1A1 LEU 12 HA -0.08 0.11 0.62 -0.75 4.35 4.25 4ts1A1 LEU 12 HB2 -0.03 0.08 0.03 -0.04 1.64 1.67 4ts1A1 LEU 12 HB3 -0.03 -0.09 0.02 -0.04 1.64 1.50 4ts1A1 LEU 12 HG 0.04 0.14 -0.30 -0.04 1.64 1.48 4ts1A1 LEU 12 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 4ts1A1 LEU 12 HD23 -0.22 -0.01 0.03 -0.04 0.89 0.65 4ts1A1 VAL 13 H -0.01 0.14 -0.19 -0.55 8.24 7.62 4ts1A1 VAL 13 HA 0.01 0.17 0.78 -0.75 4.13 4.34 4ts1A1 VAL 13 HB -0.00 0.03 0.04 -0.04 2.12 2.15 4ts1A1 VAL 13 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.70 4ts1A1 VAL 13 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.66 4ts1A1 ASN 14 H -0.02 1.00 0.44 -0.55 8.53 9.40 4ts1A1 ASN 14 HA -0.06 0.19 0.75 -0.75 4.76 4.88 4ts1A1 ASN 14 HB2 -0.06 -0.06 -0.33 -0.04 2.88 2.39 4ts1A1 ASN 14 HB3 -0.07 -0.04 -0.21 -0.04 2.79 2.42 4ts1A1 ASN 14 HD21 -0.12 -0.02 -0.07 -0.04 7.03 6.78 4ts1A1 ASN 14 HD22 -0.14 -0.03 -0.19 -0.04 7.74 7.34 4ts1A1 GLN 15 H -0.04 0.32 0.30 -0.55 8.47 8.50 4ts1A1 GLN 15 HA -0.18 0.18 0.57 -0.75 4.36 4.18 4ts1A1 GLN 15 HB2 -0.39 -0.10 -0.13 -0.04 2.15 1.48 4ts1A1 GLN 15 HB3 -0.88 -0.00 -0.15 -0.04 2.02 0.94 4ts1A1 GLN 15 HG2 -0.39 0.15 -0.05 -0.04 2.40 2.07 4ts1A1 GLN 15 HG3 -0.99 -0.05 -0.05 -0.04 2.39 1.26 4ts1A1 GLN 15 HE21 -0.19 -0.00 0.05 -0.04 6.97 6.78 4ts1A1 GLN 15 HE22 -0.28 -0.01 0.04 -0.04 7.69 7.40 4ts1A1 THR 16 H -0.02 0.38 0.15 -0.55 8.28 8.23 4ts1A1 THR 16 HA 0.29 0.31 0.69 -0.75 4.39 4.92 4ts1A1 THR 16 HB 0.10 0.04 -0.14 -0.04 4.32 4.27 4ts1A1 THR 16 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.12 4ts1A1 THR 17 H 0.36 0.42 0.23 -0.55 8.28 8.75 4ts1A1 THR 17 HA 0.45 0.10 0.64 -0.75 4.39 4.82 4ts1A1 THR 17 HB 0.11 0.08 0.08 -0.04 4.32 4.55 4ts1A1 THR 17 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 4ts1A1 ASP 18 H 0.31 0.12 -0.09 -0.55 8.40 8.20 4ts1A1 ASP 18 HA 0.15 0.11 0.61 -0.75 4.63 4.75 4ts1A1 ASP 18 HB2 0.19 0.15 -0.23 -0.04 2.71 2.77 4ts1A1 ASP 18 HB3 0.53 0.04 0.13 -0.04 2.70 3.36 4ts1A1 GLU 19 H 0.10 0.27 0.01 -0.55 8.60 8.43 4ts1A1 GLU 19 HA 0.05 0.09 0.36 -0.75 4.29 4.04 4ts1A1 GLU 19 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 4ts1A1 GLU 19 HB3 0.04 -0.08 0.18 -0.04 1.99 2.09 4ts1A1 GLU 19 HG2 0.02 0.03 -0.18 -0.04 2.34 2.16 4ts1A1 GLU 19 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 4ts1A1 ASP 20 H 0.05 0.12 -0.00 -0.55 8.40 8.03 4ts1A1 ASP 20 HA 0.01 0.09 0.28 -0.75 4.63 4.25 4ts1A1 ASP 20 HB2 0.05 -0.03 0.07 -0.04 2.71 2.76 4ts1A1 ASP 20 HB3 0.04 0.10 -0.05 -0.04 2.70 2.75 4ts1A1 GLY 21 H 0.10 -0.01 -0.45 -0.55 8.43 7.53 4ts1A1 GLY 21 HA2 0.07 0.10 0.43 -0.51 4.01 4.10 4ts1A1 GLY 21 HA3 0.25 0.07 0.24 -0.51 4.01 4.06 4ts1A1 LEU 22 H -0.13 0.47 -0.12 -0.55 8.37 8.04 4ts1A1 LEU 22 HA -0.95 0.07 0.40 -0.75 4.35 3.12 4ts1A1 LEU 22 HB2 -0.47 -0.03 0.09 -0.04 1.64 1.18 4ts1A1 LEU 22 HB3 -0.12 0.02 0.20 -0.04 1.64 1.71 4ts1A1 LEU 22 HG -0.10 0.01 -0.37 -0.04 1.64 1.13 4ts1A1 LEU 22 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.67 4ts1A1 LEU 22 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 4ts1A1 ARG 23 H -0.09 0.83 0.03 -0.55 8.46 8.68 4ts1A1 ARG 23 HA -0.05 0.04 0.44 -0.75 4.34 4.01 4ts1A1 ARG 23 HB2 -0.02 -0.10 0.06 -0.04 1.90 1.80 4ts1A1 ARG 23 HB3 -0.02 0.06 0.03 -0.04 1.80 1.83 4ts1A1 ARG 23 HG2 -0.01 0.00 -0.14 -0.04 1.67 1.48 4ts1A1 ARG 23 HG3 -0.02 0.32 0.12 -0.04 1.67 2.05 4ts1A1 ARG 23 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 4ts1A1 ARG 23 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 4ts1A1 LYS 24 H -0.07 0.28 -0.52 -0.55 8.42 7.55 4ts1A1 LYS 24 HA -0.01 0.04 0.41 -0.75 4.32 4.00 4ts1A1 LYS 24 HB2 -0.01 0.14 0.13 -0.04 1.87 2.08 4ts1A1 LYS 24 HB3 -0.02 0.20 0.06 -0.04 1.79 1.99 4ts1A1 LYS 24 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 4ts1A1 LYS 24 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 4ts1A1 LYS 24 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 4ts1A1 LYS 24 HD3 0.03 0.03 -0.03 -0.04 1.68 1.68 4ts1A1 LYS 24 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 4ts1A1 LYS 24 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 4ts1A1 LEU 25 H -0.14 0.26 -0.10 -0.55 8.37 7.83 4ts1A1 LEU 25 HA 0.01 0.09 0.55 -0.75 4.35 4.25 4ts1A1 LEU 25 HB2 -0.08 0.06 0.08 -0.04 1.64 1.66 4ts1A1 LEU 25 HB3 -0.19 0.03 0.13 -0.04 1.64 1.57 4ts1A1 LEU 25 HG 0.05 -0.04 -0.11 -0.04 1.64 1.51 4ts1A1 LEU 25 HD13 0.12 0.02 -0.02 -0.04 0.93 1.01 4ts1A1 LEU 25 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.89 4ts1A1 LEU 26 H -0.07 0.46 -0.10 -0.55 8.37 8.11 4ts1A1 LEU 26 HA 0.05 0.07 0.37 -0.75 4.35 4.09 4ts1A1 LEU 26 HB2 -0.05 0.09 0.15 -0.04 1.64 1.80 4ts1A1 LEU 26 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.50 4ts1A1 LEU 26 HG -0.09 0.16 0.02 -0.04 1.64 1.68 4ts1A1 LEU 26 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.74 4ts1A1 LEU 26 HD23 -0.36 -0.01 -0.06 -0.04 0.89 0.43 4ts1A1 ASN 27 H 0.01 0.30 -0.22 -0.55 8.53 8.08 4ts1A1 ASN 27 HA 0.05 0.02 0.53 -0.75 4.76 4.60 4ts1A1 ASN 27 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 4ts1A1 ASN 27 HB3 0.01 -0.07 0.07 -0.04 2.79 2.77 4ts1A1 ASN 27 HD21 0.00 -0.36 0.15 -0.04 7.03 6.78 4ts1A1 ASN 27 HD22 0.01 0.04 0.09 -0.04 7.74 7.84 4ts1A1 GLU 28 H 0.03 0.11 -0.49 -0.55 8.60 7.71 4ts1A1 GLU 28 HA 0.03 0.05 0.75 -0.75 4.29 4.36 4ts1A1 GLU 28 HB2 0.03 0.33 0.32 -0.04 2.09 2.72 4ts1A1 GLU 28 HB3 0.03 -0.10 -0.12 -0.04 1.99 1.76 4ts1A1 GLU 28 HG2 0.02 -0.08 0.04 -0.04 2.34 2.28 4ts1A1 GLU 28 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 4ts1A1 GLU 29 H 0.08 0.94 0.14 -0.55 8.60 9.21 4ts1A1 GLU 29 HA 0.05 0.14 0.69 -0.75 4.29 4.42 4ts1A1 GLU 29 HB2 0.08 -0.03 -0.10 -0.04 2.09 2.00 4ts1A1 GLU 29 HB3 0.06 -0.09 0.11 -0.04 1.99 2.03 4ts1A1 GLU 29 HG2 0.04 0.13 -0.11 -0.04 2.34 2.36 4ts1A1 GLU 29 HG3 0.05 -0.07 -0.31 -0.04 2.34 1.97 4ts1A1 ARG 30 H 0.06 0.16 0.05 -0.55 8.46 8.18 4ts1A1 ARG 30 HA -0.01 0.19 0.62 -0.75 4.34 4.37 4ts1A1 ARG 30 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 4ts1A1 ARG 30 HB3 0.03 -0.07 0.21 -0.04 1.80 1.93 4ts1A1 ARG 30 HG2 -0.06 0.33 0.04 -0.04 1.67 1.94 4ts1A1 ARG 30 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 4ts1A1 ARG 30 HD2 0.04 -0.09 0.01 -0.04 3.22 3.14 4ts1A1 ARG 30 HD3 0.06 -0.10 -0.32 -0.04 3.22 2.81 4ts1A1 VAL 31 H 1.04 0.21 -0.07 -0.55 8.24 8.87 4ts1A1 VAL 31 HA 0.14 0.13 0.64 -0.75 4.13 4.30 4ts1A1 VAL 31 HB 0.03 -0.05 -0.02 -0.04 2.12 2.03 4ts1A1 VAL 31 HG13 0.08 0.01 -0.25 -0.04 0.97 0.76 4ts1A1 VAL 31 HG23 0.07 0.04 -0.25 -0.04 0.95 0.77 4ts1A1 THR 32 H 0.10 0.25 0.18 -0.55 8.28 8.26 4ts1A1 THR 32 HA 0.08 0.23 0.74 -0.75 4.39 4.69 4ts1A1 THR 32 HB 0.06 -0.00 -0.07 -0.04 4.32 4.27 4ts1A1 THR 32 HG23 0.05 0.05 -0.12 -0.04 1.22 1.16 4ts1A1 LEU 33 H 0.05 0.49 0.20 -0.55 8.37 8.56 4ts1A1 LEU 33 HA 0.05 0.28 1.02 -0.75 4.35 4.95 4ts1A1 LEU 33 HB2 -0.21 -0.05 -0.04 -0.04 1.64 1.30 4ts1A1 LEU 33 HB3 -0.16 -0.04 -0.19 -0.04 1.64 1.20 4ts1A1 LEU 33 HG -0.07 -0.06 -0.24 -0.04 1.64 1.22 4ts1A1 LEU 33 HD13 -0.63 -0.02 -0.17 -0.04 0.93 0.08 4ts1A1 LEU 33 HD23 -0.08 0.04 -0.22 -0.04 0.89 0.58 4ts1A1 TYR 34 H -0.03 0.41 0.39 -0.55 8.29 8.52 4ts1A1 TYR 34 HA -0.01 0.42 1.01 -0.75 4.56 5.23 4ts1A1 TYR 34 HB2 0.02 0.07 0.10 -0.04 3.06 3.21 4ts1A1 TYR 34 HB3 -0.03 0.02 -0.17 -0.04 2.98 2.76 4ts1A1 TYR 34 HD2 -0.16 0.06 -0.16 -0.04 7.15 6.85 4ts1A1 TYR 34 HE2 -0.43 -0.06 -0.14 -0.04 6.85 6.18 4ts1A1 CYS 35 H 0.13 0.58 0.42 -0.55 8.50 9.08 4ts1A1 CYS 35 HA -0.46 0.21 0.73 -0.75 4.58 4.30 4ts1A1 CYS 35 HB2 -0.16 0.04 -0.01 -0.04 2.97 2.80 4ts1A1 CYS 35 HB3 0.03 -0.01 0.01 -0.04 2.97 2.95 4ts1A1 GLY 36 H -0.38 0.20 0.22 -0.55 8.43 7.92 4ts1A1 GLY 36 HA2 0.06 0.22 0.96 -0.51 4.01 4.74 4ts1A1 GLY 36 HA3 -0.02 -0.06 0.29 -0.51 4.01 3.72 4ts1A1 PHE 37 H 0.14 0.72 0.36 -0.55 8.34 9.01 4ts1A1 PHE 37 HA -0.01 0.10 0.84 -0.75 4.62 4.80 4ts1A1 PHE 37 HB2 -0.03 0.01 0.07 -0.04 3.15 3.16 4ts1A1 PHE 37 HB3 -0.15 0.00 -0.02 -0.04 3.06 2.85 4ts1A1 PHE 37 HD2 -0.10 0.02 -0.08 -0.04 7.28 7.08 4ts1A1 PHE 37 HE2 0.00 0.04 -0.07 -0.04 7.38 7.31 4ts1A1 PHE 37 HZ -0.02 0.02 -0.20 -0.04 7.32 7.08 4ts1A1 ASP 38 H 0.09 0.22 0.12 -0.55 8.40 8.29 4ts1A1 ASP 38 HA 0.14 0.03 0.85 -0.75 4.63 4.89 4ts1A1 ASP 38 HB2 0.11 0.02 0.09 -0.04 2.71 2.88 4ts1A1 ASP 38 HB3 0.14 0.12 -0.16 -0.04 2.70 2.76 4ts1A1 PRO 39 HA 0.09 0.11 0.56 -0.51 4.44 4.69 4ts1A1 PRO 39 HB2 0.46 0.05 0.03 -0.04 2.28 2.78 4ts1A1 PRO 39 HB3 0.19 0.04 -0.11 -0.04 2.02 2.10 4ts1A1 PRO 39 HG2 0.25 0.06 0.13 -0.04 2.03 2.43 4ts1A1 PRO 39 HG3 0.16 0.00 -0.07 -0.04 2.03 2.08 4ts1A1 PRO 39 HD2 0.16 0.09 0.20 -0.04 3.68 4.09 4ts1A1 PRO 39 HD3 0.14 0.01 0.23 -0.04 3.65 3.98 4ts1A1 THR 40 H 0.04 0.30 0.22 -0.55 8.28 8.29 4ts1A1 THR 40 HA 0.32 0.18 0.71 -0.75 4.39 4.85 4ts1A1 THR 40 HB 0.09 0.02 0.13 -0.04 4.32 4.52 4ts1A1 THR 40 HG23 0.12 -0.00 -0.08 -0.04 1.22 1.22 4ts1A1 ALA 41 H -0.48 0.21 0.01 -0.55 8.40 7.59 4ts1A1 ALA 41 HA -2.05 0.11 0.29 -0.75 4.34 1.94 4ts1A1 ALA 41 HB3 -0.22 0.07 0.12 -0.04 1.41 1.34 4ts1A1 ASP 42 H -0.83 0.18 0.12 -0.55 8.40 7.32 4ts1A1 ASP 42 HA -0.54 0.10 0.42 -0.75 4.63 3.86 4ts1A1 ASP 42 HB2 -0.10 0.04 0.11 -0.04 2.71 2.71 4ts1A1 ASP 42 HB3 -0.16 0.01 0.07 -0.04 2.70 2.58 4ts1A1 SER 43 H -0.25 0.17 -0.29 -0.55 8.46 7.55 4ts1A1 SER 43 HA 0.00 0.12 0.64 -0.75 4.49 4.50 4ts1A1 SER 43 HB2 -0.15 0.08 -0.24 -0.04 3.95 3.60 4ts1A1 SER 43 HB3 -0.29 -0.05 -0.06 -0.04 3.93 3.49 4ts1A1 LEU 44 H 0.10 0.16 0.12 -0.55 8.37 8.20 4ts1A1 LEU 44 HA 0.11 0.09 0.60 -0.75 4.35 4.39 4ts1A1 LEU 44 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 4ts1A1 LEU 44 HB3 -0.01 0.04 0.08 -0.04 1.64 1.72 4ts1A1 LEU 44 HG -0.14 -0.02 -0.02 -0.04 1.64 1.43 4ts1A1 LEU 44 HD13 -0.40 0.03 -0.05 -0.04 0.93 0.47 4ts1A1 LEU 44 HD23 -0.69 0.00 -0.03 -0.04 0.89 0.13 4ts1A1 HIS 45 H 0.26 0.15 0.21 -0.55 8.41 8.48 4ts1A1 HIS 45 HA 0.03 0.15 0.74 -0.75 4.63 4.78 4ts1A1 HIS 45 HB2 -0.63 0.26 0.18 -0.04 3.26 3.03 4ts1A1 HIS 45 HB3 -0.66 0.04 -0.18 -0.04 3.20 2.36 4ts1A1 HIS 45 HD2 -0.25 0.08 -0.05 -0.04 6.97 6.70 4ts1A1 HIS 45 HE1 -0.33 0.06 0.02 -0.04 7.75 7.46 4ts1A1 ILE 46 H -0.04 0.53 0.20 -0.55 8.25 8.39 4ts1A1 ILE 46 HA 0.15 0.09 0.40 -0.75 4.18 4.06 4ts1A1 ILE 46 HB 0.15 0.03 0.14 -0.04 1.89 2.16 4ts1A1 ILE 46 HG12 -0.32 -0.04 0.16 -0.04 1.49 1.24 4ts1A1 ILE 46 HG13 -0.38 0.00 -0.16 -0.04 1.21 0.63 4ts1A1 ILE 46 HG23 0.11 0.05 -0.06 -0.04 0.93 0.98 4ts1A1 ILE 46 HD13 -1.11 0.00 0.02 -0.04 0.88 -0.25 4ts1A1 GLY 47 H 0.49 0.05 -0.53 -0.55 8.43 7.89 4ts1A1 GLY 47 HA2 0.21 0.14 0.49 -0.51 4.01 4.33 4ts1A1 GLY 47 HA3 0.13 0.07 0.26 -0.51 4.01 3.96 4ts1A1 HIS 48 H -0.20 0.49 -0.14 -0.55 8.41 8.01 4ts1A1 HIS 48 HA 0.06 0.10 0.73 -0.75 4.63 4.77 4ts1A1 HIS 48 HB2 -0.11 0.27 0.14 -0.04 3.26 3.52 4ts1A1 HIS 48 HB3 -0.05 0.00 0.06 -0.04 3.20 3.17 4ts1A1 HIS 48 HD2 0.10 0.03 0.02 -0.04 6.97 7.08 4ts1A1 HIS 48 HE1 -0.30 0.09 0.07 -0.04 7.75 7.58 4ts1A1 LEU 49 H 0.15 0.25 -0.26 -0.55 8.37 7.97 4ts1A1 LEU 49 HA -0.01 0.07 0.24 -0.75 4.35 3.89 4ts1A1 LEU 49 HB2 0.31 0.11 0.09 -0.04 1.64 2.11 4ts1A1 LEU 49 HB3 0.33 0.09 -0.19 -0.04 1.64 1.83 4ts1A1 LEU 49 HG 0.18 -0.09 -0.03 -0.04 1.64 1.66 4ts1A1 LEU 49 HD13 0.19 0.03 -0.03 -0.04 0.93 1.09 4ts1A1 LEU 49 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 4ts1A1 ALA 50 H 0.20 0.18 -0.14 -0.55 8.40 8.10 4ts1A1 ALA 50 HA -0.06 0.23 0.47 -0.75 4.34 4.22 4ts1A1 ALA 50 HB3 -0.22 0.02 0.04 -0.04 1.41 1.21 4ts1A1 THR 51 H 0.07 0.16 -0.34 -0.55 8.28 7.63 4ts1A1 THR 51 HA 0.03 0.09 0.35 -0.75 4.39 4.11 4ts1A1 THR 51 HB 0.04 0.01 -0.02 -0.04 4.32 4.30 4ts1A1 THR 51 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 4ts1A1 ILE 52 H 0.10 0.35 -0.05 -0.55 8.25 8.10 4ts1A1 ILE 52 HA 0.11 0.02 0.43 -0.75 4.18 3.99 4ts1A1 ILE 52 HB -0.23 0.08 0.05 -0.04 1.89 1.74 4ts1A1 ILE 52 HG12 -0.43 -0.05 -0.03 -0.04 1.49 0.94 4ts1A1 ILE 52 HG13 -0.03 0.17 0.05 -0.04 1.21 1.35 4ts1A1 ILE 52 HG23 -0.30 0.02 -0.08 -0.04 0.93 0.53 4ts1A1 ILE 52 HD13 -0.52 -0.02 -0.14 -0.04 0.88 0.15 4ts1A1 LEU 53 H 0.07 0.82 -0.05 -0.55 8.37 8.67 4ts1A1 LEU 53 HA 0.30 0.08 0.58 -0.75 4.35 4.56 4ts1A1 LEU 53 HB2 0.10 0.12 0.08 -0.04 1.64 1.91 4ts1A1 LEU 53 HB3 0.28 -0.00 0.04 -0.04 1.64 1.91 4ts1A1 LEU 53 HG 0.13 0.03 0.01 -0.04 1.64 1.77 4ts1A1 LEU 53 HD13 0.30 -0.02 -0.05 -0.04 0.93 1.12 4ts1A1 LEU 53 HD23 0.38 -0.00 -0.08 -0.04 0.89 1.14 4ts1A1 THR 54 H 0.08 0.40 -0.31 -0.55 8.28 7.90 4ts1A1 THR 54 HA 0.13 0.07 0.42 -0.75 4.39 4.25 4ts1A1 THR 54 HB 0.10 -0.01 0.09 -0.04 4.32 4.45 4ts1A1 THR 54 HG23 0.25 -0.03 -0.12 -0.04 1.22 1.29 4ts1A1 MET 55 H 0.15 0.50 -0.17 -0.55 8.47 8.40 4ts1A1 MET 55 HA 0.13 -0.01 0.37 -0.75 4.52 4.25 4ts1A1 MET 55 HB2 0.13 0.17 0.11 -0.04 2.15 2.53 4ts1A1 MET 55 HB3 0.11 -0.02 -0.06 -0.04 2.03 2.02 4ts1A1 MET 55 HG2 0.02 -0.07 -0.08 -0.04 2.63 2.46 4ts1A1 MET 55 HG3 0.13 0.19 -0.01 -0.04 2.56 2.83 4ts1A1 MET 55 HE3 0.28 -0.00 -0.09 -0.04 2.10 2.24 4ts1A1 ARG 56 H 0.20 0.43 -0.37 -0.55 8.46 8.16 4ts1A1 ARG 56 HA 0.14 0.01 0.42 -0.75 4.34 4.15 4ts1A1 ARG 56 HB2 0.20 0.12 0.16 -0.04 1.90 2.34 4ts1A1 ARG 56 HB3 0.39 0.28 0.19 -0.04 1.80 2.61 4ts1A1 ARG 56 HG2 0.01 -0.04 -0.13 -0.04 1.67 1.47 4ts1A1 ARG 56 HG3 0.02 -0.11 0.06 -0.04 1.67 1.59 4ts1A1 ARG 56 HD2 0.03 0.54 0.19 -0.04 3.22 3.95 4ts1A1 ARG 56 HD3 0.09 -0.08 0.07 -0.04 3.22 3.27 4ts1A1 ARG 57 H 0.27 0.30 -0.30 -0.55 8.46 8.18 4ts1A1 ARG 57 HA 0.27 0.03 0.50 -0.75 4.34 4.38 4ts1A1 ARG 57 HB2 0.10 0.09 0.13 -0.04 1.90 2.18 4ts1A1 ARG 57 HB3 0.04 -0.09 0.04 -0.04 1.80 1.76 4ts1A1 ARG 57 HG2 0.09 -0.03 -0.03 -0.04 1.67 1.66 4ts1A1 ARG 57 HG3 0.13 0.35 0.00 -0.04 1.67 2.11 4ts1A1 ARG 57 HD2 -0.03 -0.08 -0.04 -0.04 3.22 3.02 4ts1A1 ARG 57 HD3 -0.07 -0.05 -0.03 -0.04 3.22 3.02 4ts1A1 PHE 58 H 0.36 0.48 -0.29 -0.55 8.34 8.33 4ts1A1 PHE 58 HA 0.14 -0.01 0.50 -0.75 4.62 4.50 4ts1A1 PHE 58 HB2 0.08 0.19 0.18 -0.04 3.15 3.56 4ts1A1 PHE 58 HB3 0.11 -0.00 -0.11 -0.04 3.06 3.02 4ts1A1 PHE 58 HD2 -0.04 0.18 -0.09 -0.04 7.28 7.29 4ts1A1 PHE 58 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.10 4ts1A1 PHE 58 HZ -0.03 -0.07 -0.15 -0.04 7.32 7.04 4ts1A1 GLN 59 H 0.24 0.54 -0.04 -0.55 8.47 8.66 4ts1A1 GLN 59 HA 0.12 0.37 0.41 -0.75 4.36 4.51 4ts1A1 GLN 59 HB2 0.08 -0.02 0.11 -0.04 2.15 2.28 4ts1A1 GLN 59 HB3 0.07 0.06 0.06 -0.04 2.02 2.18 4ts1A1 GLN 59 HG2 0.01 -0.08 -0.08 -0.04 2.40 2.21 4ts1A1 GLN 59 HG3 0.02 0.25 0.16 -0.04 2.39 2.77 4ts1A1 GLN 59 HE21 -0.18 0.09 0.27 -0.04 6.97 7.11 4ts1A1 GLN 59 HE22 -0.06 0.59 0.15 -0.04 7.69 8.33 4ts1A1 GLN 60 H 0.13 0.22 -0.70 -0.55 8.47 7.58 4ts1A1 GLN 60 HA 0.03 0.07 0.61 -0.75 4.36 4.33 4ts1A1 GLN 60 HB2 0.13 0.06 0.18 -0.04 2.15 2.48 4ts1A1 GLN 60 HB3 0.07 -0.08 0.06 -0.04 2.02 2.03 4ts1A1 GLN 60 HG2 0.01 -0.05 0.05 -0.04 2.40 2.36 4ts1A1 GLN 60 HG3 0.03 0.18 0.04 -0.04 2.39 2.60 4ts1A1 GLN 60 HE21 0.08 -0.04 0.01 -0.04 6.97 6.98 4ts1A1 GLN 60 HE22 0.06 -0.01 0.02 -0.04 7.69 7.72 4ts1A1 ALA 61 H 0.09 0.38 -0.16 -0.55 8.40 8.16 4ts1A1 ALA 61 HA 0.02 -0.04 0.43 -0.75 4.34 4.00 4ts1A1 ALA 61 HB3 0.11 -0.00 0.20 -0.04 1.41 1.67 4ts1A1 GLY 62 H 0.02 0.17 -1.13 -0.55 8.43 6.94 4ts1A1 GLY 62 HA2 -0.07 0.00 0.24 -0.51 4.01 3.68 4ts1A1 GLY 62 HA3 -0.17 0.12 0.84 -0.51 4.01 4.29 4ts1A1 HIS 63 H 0.11 0.41 -0.14 -0.55 8.41 8.24 4ts1A1 HIS 63 HA 0.08 0.06 0.48 -0.75 4.63 4.48 4ts1A1 HIS 63 HB2 0.27 -0.14 -0.15 -0.04 3.26 3.21 4ts1A1 HIS 63 HB3 0.15 0.47 0.13 -0.04 3.20 3.90 4ts1A1 HIS 63 HD2 0.12 0.07 -0.03 -0.04 6.97 7.09 4ts1A1 HIS 63 HE1 0.05 0.57 0.25 -0.04 7.75 8.58 4ts1A1 ARG 64 H 0.14 0.36 -0.02 -0.55 8.46 8.39 4ts1A1 ARG 64 HA 0.05 0.32 0.89 -0.75 4.34 4.85 4ts1A1 ARG 64 HB2 0.04 0.03 -0.09 -0.04 1.90 1.84 4ts1A1 ARG 64 HB3 0.06 -0.11 0.08 -0.04 1.80 1.79 4ts1A1 ARG 64 HG2 0.04 -0.15 -0.12 -0.04 1.67 1.40 4ts1A1 ARG 64 HG3 0.02 0.35 -0.16 -0.04 1.67 1.84 4ts1A1 ARG 64 HD2 0.02 0.02 -0.06 -0.04 3.22 3.17 4ts1A1 ARG 64 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 4ts1A1 PRO 65 HA 0.05 0.07 0.59 -0.51 4.44 4.64 4ts1A1 PRO 65 HB2 0.05 -0.07 -0.11 -0.04 2.28 2.11 4ts1A1 PRO 65 HB3 0.07 0.01 -0.00 -0.04 2.02 2.06 4ts1A1 PRO 65 HG2 -0.05 -0.08 0.15 -0.04 2.03 2.01 4ts1A1 PRO 65 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 4ts1A1 PRO 65 HD2 0.00 0.35 0.17 -0.04 3.68 4.16 4ts1A1 PRO 65 HD3 0.08 0.17 0.02 -0.04 3.65 3.87 4ts1A1 ILE 66 H 0.09 0.57 0.39 -0.55 8.25 8.76 4ts1A1 ILE 66 HA 0.12 0.31 1.06 -0.75 4.18 4.91 4ts1A1 ILE 66 HB 0.16 -0.14 0.14 -0.04 1.89 2.01 4ts1A1 ILE 66 HG12 0.08 0.08 -0.17 -0.04 1.49 1.43 4ts1A1 ILE 66 HG13 0.08 0.19 -0.10 -0.04 1.21 1.34 4ts1A1 ILE 66 HG23 0.13 -0.05 -0.28 -0.04 0.93 0.69 4ts1A1 ILE 66 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.72 4ts1A1 ALA 67 H 0.18 0.52 0.25 -0.55 8.40 8.80 4ts1A1 ALA 67 HA 0.30 0.21 1.03 -0.75 4.34 5.13 4ts1A1 ALA 67 HB3 0.21 -0.00 0.09 -0.04 1.41 1.66 4ts1A1 LEU 68 H 0.31 0.68 0.35 -0.55 8.37 9.16 4ts1A1 LEU 68 HA 0.19 0.23 0.80 -0.75 4.35 4.82 4ts1A1 LEU 68 HB2 0.24 0.09 -0.18 -0.04 1.64 1.74 4ts1A1 LEU 68 HB3 0.36 0.04 0.01 -0.04 1.64 2.01 4ts1A1 LEU 68 HG 0.13 -0.08 -0.22 -0.04 1.64 1.43 4ts1A1 LEU 68 HD13 0.28 0.02 -0.15 -0.04 0.93 1.03 4ts1A1 LEU 68 HD23 0.17 -0.04 -0.34 -0.04 0.89 0.64 4ts1A1 VAL 69 H 0.11 0.90 0.47 -0.55 8.24 9.18 4ts1A1 VAL 69 HA 0.17 0.25 0.86 -0.75 4.13 4.66 4ts1A1 VAL 69 HB 0.06 -0.07 0.31 -0.04 2.12 2.38 4ts1A1 VAL 69 HG13 0.08 0.01 -0.00 -0.04 0.97 1.01 4ts1A1 VAL 69 HG23 0.08 0.06 -0.03 -0.04 0.95 1.02 4ts1A1 GLY 70 H 0.12 0.94 0.32 -0.55 8.43 9.27 4ts1A1 GLY 70 HA2 0.04 -0.07 0.36 -0.51 4.01 3.83 4ts1A1 GLY 70 HA3 0.11 0.07 0.38 -0.51 4.01 4.05 4ts1A1 GLY 71 H -0.01 0.44 0.28 -0.55 8.43 8.61 4ts1A1 GLY 71 HA2 0.03 0.18 0.15 -0.51 4.01 3.86 4ts1A1 GLY 71 HA3 0.03 -0.03 0.28 -0.51 4.01 3.77 4ts1A1 ALA 72 H -0.01 -0.10 -0.21 -0.55 8.40 7.54 4ts1A1 ALA 72 HA 0.13 0.32 0.79 -0.75 4.34 4.82 4ts1A1 ALA 72 HB3 -0.12 0.03 -0.13 -0.04 1.41 1.16 4ts1A1 THR 73 H -0.01 -0.03 -0.13 -0.55 8.28 7.56 4ts1A1 THR 73 HA -0.04 0.16 0.40 -0.75 4.39 4.16 4ts1A1 THR 73 HB -0.01 0.03 -0.00 -0.04 4.32 4.30 4ts1A1 THR 73 HG23 -0.30 0.02 -0.09 -0.04 1.22 0.82 4ts1A1 GLY 74 H 0.10 0.41 -0.25 -0.55 8.43 8.15 4ts1A1 GLY 74 HA2 0.17 -0.05 0.27 -0.51 4.01 3.89 4ts1A1 GLY 74 HA3 0.15 0.20 0.25 -0.51 4.01 4.09 4ts1A1 LEU 75 H 0.08 0.32 -0.90 -0.55 8.37 7.32 4ts1A1 LEU 75 HA 0.05 0.14 0.70 -0.75 4.35 4.49 4ts1A1 LEU 75 HB2 0.05 0.16 -0.08 -0.04 1.64 1.72 4ts1A1 LEU 75 HB3 0.03 -0.03 0.05 -0.04 1.64 1.66 4ts1A1 LEU 75 HG 0.06 0.10 -0.06 -0.04 1.64 1.70 4ts1A1 LEU 75 HD13 0.12 -0.02 0.01 -0.04 0.93 1.00 4ts1A1 LEU 75 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 4ts1A1 ILE 76 H 0.12 0.35 -0.14 -0.55 8.25 8.03 4ts1A1 ILE 76 HA 0.07 0.10 0.68 -0.75 4.18 4.27 4ts1A1 ILE 76 HB 0.13 -0.03 0.19 -0.04 1.89 2.14 4ts1A1 ILE 76 HG12 -0.01 0.07 -0.14 -0.04 1.49 1.38 4ts1A1 ILE 76 HG13 -0.07 -0.05 -0.06 -0.04 1.21 0.99 4ts1A1 ILE 76 HG23 0.13 0.01 -0.10 -0.04 0.93 0.93 4ts1A1 ILE 76 HD13 -0.01 0.04 -0.03 -0.04 0.88 0.85 4ts1A1 GLY 77 H 0.24 0.29 0.07 -0.55 8.43 8.48 4ts1A1 GLY 77 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 4ts1A1 GLY 77 HA3 0.05 0.16 0.49 -0.51 4.01 4.20 4ts1A1 ASP 78 H -0.26 0.12 0.06 -0.55 8.40 7.78 4ts1A1 ASP 78 HA -0.93 0.19 0.66 -0.75 4.63 3.80 4ts1A1 ASP 78 HB2 -1.73 -0.05 0.00 -0.04 2.71 0.89 4ts1A1 ASP 78 HB3 -0.41 0.05 0.13 -0.04 2.70 2.42 4ts1A1 PRO 79 HA -0.04 0.15 0.31 -0.51 4.44 4.35 4ts1A1 PRO 79 HB2 0.00 0.11 -0.10 -0.04 2.28 2.26 4ts1A1 PRO 79 HB3 0.01 0.01 0.00 -0.04 2.02 2.01 4ts1A1 PRO 79 HG2 -0.00 -0.09 -0.05 -0.04 2.03 1.85 4ts1A1 PRO 79 HG3 0.03 0.18 -0.07 -0.04 2.03 2.14 4ts1A1 PRO 79 HD2 -0.18 -0.06 0.22 -0.04 3.68 3.62 4ts1A1 PRO 79 HD3 -0.08 0.33 0.32 -0.04 3.65 4.18 4ts1A1 SER 80 H -0.13 -0.03 -0.47 -0.55 8.46 7.28 4ts1A1 SER 80 HA -0.01 -0.02 0.46 -0.75 4.49 4.16 4ts1A1 SER 80 HB2 -0.08 -0.04 -0.00 -0.04 3.95 3.79 4ts1A1 SER 80 HB3 -0.01 0.09 -0.05 -0.04 3.93 3.91 4ts1A1 GLY 81 H -0.00 0.13 0.20 -0.55 8.43 8.21 4ts1A1 GLY 81 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 4ts1A1 GLY 81 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 4ts1A1 LYS 82 H -0.01 0.47 -0.59 -0.55 8.42 7.73 4ts1A1 LYS 82 HA -0.00 0.02 0.73 -0.75 4.32 4.32 4ts1A1 LYS 82 HB2 -0.01 0.04 0.02 -0.04 1.87 1.87 4ts1A1 LYS 82 HB3 0.00 0.02 0.07 -0.04 1.79 1.85 4ts1A1 LYS 82 HG2 0.00 -0.05 -0.07 -0.04 1.46 1.30 4ts1A1 LYS 82 HG3 -0.01 -0.01 -0.54 -0.04 1.46 0.86 4ts1A1 LYS 82 HD2 -0.04 0.21 0.01 -0.04 1.69 1.83 4ts1A1 LYS 82 HD3 -0.00 -0.11 -0.03 -0.04 1.68 1.49 4ts1A1 LYS 82 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.82 4ts1A1 LYS 82 HE3 -0.07 0.09 0.04 -0.04 2.99 3.00 4ts1A1 LYS 83 H 0.00 0.13 0.11 -0.55 8.42 8.10 4ts1A1 LYS 83 HA 0.01 0.20 0.71 -0.75 4.32 4.48 4ts1A1 SER 84 H 0.01 0.09 -0.18 -0.55 8.46 7.84 4ts1A1 SER 84 HA 0.01 0.22 0.72 -0.75 4.49 4.69 4ts1A1 SER 84 HB2 0.01 -0.10 -0.12 -0.04 3.95 3.70 4ts1A1 SER 84 HB3 0.02 0.14 -0.15 -0.04 3.93 3.90 4ts1A1 GLU 85 H 0.02 0.19 0.12 -0.55 8.60 8.38 4ts1A1 GLU 85 HA 0.03 -0.01 0.27 -0.75 4.29 3.83 4ts1A1 GLU 85 HB2 0.03 0.10 0.11 -0.04 2.09 2.28 4ts1A1 GLU 85 HB3 0.03 -0.00 0.05 -0.04 1.99 2.03 4ts1A1 GLU 85 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 4ts1A1 GLU 85 HG3 0.04 0.25 -0.11 -0.04 2.34 2.47 4ts1A1 ARG 86 H 0.03 0.08 0.14 -0.55 8.46 8.17 4ts1A1 ARG 86 HA 0.04 0.14 0.74 -0.75 4.34 4.50 4ts1A1 ARG 86 HB2 0.04 -0.03 0.02 -0.04 1.90 1.89 4ts1A1 ARG 86 HB3 0.06 0.08 0.08 -0.04 1.80 1.98 4ts1A1 THR 87 H 0.05 0.10 0.13 -0.55 8.28 8.01 4ts1A1 THR 87 HA 0.04 0.05 0.50 -0.75 4.39 4.22 4ts1A1 LEU 88 H 0.03 0.09 0.12 -0.55 8.37 8.07 4ts1A1 LEU 88 HA 0.05 0.10 0.54 -0.75 4.35 4.28 4ts1A1 LEU 88 HB2 0.02 -0.10 0.15 -0.04 1.64 1.67 4ts1A1 LEU 88 HB3 0.02 0.17 0.04 -0.04 1.64 1.83 4ts1A1 LEU 88 HG 0.04 -0.05 0.04 -0.04 1.64 1.62 4ts1A1 LEU 88 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 4ts1A1 LEU 88 HD23 0.05 0.05 -0.06 -0.04 0.89 0.88 4ts1A1 ASN 89 H 0.06 0.15 0.14 -0.55 8.53 8.33 4ts1A1 ASN 89 HA -0.02 0.04 0.51 -0.75 4.76 4.53 4ts1A1 ASN 89 HB2 0.03 0.12 0.09 -0.04 2.88 3.07 4ts1A1 ASN 89 HB3 -0.23 -0.09 0.08 -0.04 2.79 2.52 4ts1A1 ASN 89 HD21 0.43 0.01 0.03 -0.04 7.03 7.46 4ts1A1 ASN 89 HD22 0.32 0.10 0.08 -0.04 7.74 8.20 4ts1A1 ALA 90 H -0.16 0.08 0.17 -0.55 8.40 7.93 4ts1A1 ALA 90 HA -0.07 0.19 0.62 -0.75 4.34 4.32 4ts1A1 ALA 90 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 4ts1A1 LYS 91 H -0.07 0.23 0.15 -0.55 8.42 8.17 4ts1A1 LYS 91 HA -0.10 0.13 0.29 -0.75 4.32 3.89 4ts1A1 LYS 91 HB2 -0.08 0.00 0.05 -0.04 1.87 1.80 4ts1A1 LYS 91 HB3 -0.07 0.08 0.05 -0.04 1.79 1.82 4ts1A1 GLU 92 H -0.12 0.14 -0.03 -0.55 8.60 8.04 4ts1A1 GLU 92 HA -0.13 0.10 0.37 -0.75 4.29 3.88 4ts1A1 THR 93 H -0.27 0.10 -0.47 -0.55 8.28 7.09 4ts1A1 THR 93 HA -0.47 0.09 0.46 -0.75 4.39 3.71 4ts1A1 THR 93 HB -0.65 0.13 0.13 -0.04 4.32 3.89 4ts1A1 THR 93 HG23 -1.21 0.01 -0.07 -0.04 1.22 -0.09 4ts1A1 VAL 94 H -0.41 0.53 0.03 -0.55 8.24 7.84 4ts1A1 VAL 94 HA -0.21 0.05 0.33 -0.75 4.13 3.54 4ts1A1 VAL 94 HB -0.13 0.06 0.05 -0.04 2.12 2.06 4ts1A1 VAL 94 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 4ts1A1 VAL 94 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.87 4ts1A1 GLU 95 H -0.18 0.71 -0.14 -0.55 8.60 8.44 4ts1A1 GLU 95 HA -0.07 -0.03 0.44 -0.75 4.29 3.87 4ts1A1 GLU 95 HB2 -0.17 0.10 0.05 -0.04 2.09 2.03 4ts1A1 GLU 95 HB3 -0.14 0.12 0.02 -0.04 1.99 1.95 4ts1A1 GLU 95 HG2 -0.10 0.01 -0.10 -0.04 2.34 2.11 4ts1A1 GLU 95 HG3 -0.17 -0.06 0.01 -0.04 2.34 2.07 4ts1A1 ALA 96 H -0.18 0.33 -0.32 -0.55 8.40 7.68 4ts1A1 ALA 96 HA -0.02 0.01 0.46 -0.75 4.34 4.04 4ts1A1 ALA 96 HB3 -0.07 0.03 0.15 -0.04 1.41 1.48 4ts1A1 TRP 97 H 0.03 0.67 -0.06 -0.55 7.97 8.06 4ts1A1 TRP 97 HA -0.02 -0.02 0.38 -0.75 4.62 4.21 4ts1A1 TRP 97 HB2 0.00 0.23 0.17 -0.04 3.23 3.58 4ts1A1 TRP 97 HB3 0.02 -0.01 -0.09 -0.04 3.23 3.10 4ts1A1 TRP 97 HD1 -0.03 -0.03 -0.14 -0.04 7.22 6.98 4ts1A1 TRP 97 HE1 -0.03 0.00 -0.07 -0.04 10.20 10.05 4ts1A1 TRP 97 HE3 0.03 0.26 -0.30 -0.04 7.59 7.55 4ts1A1 TRP 97 HZ2 -0.00 0.01 -0.08 -0.04 7.44 7.33 4ts1A1 TRP 97 HZ3 0.04 0.08 -0.15 -0.04 7.13 7.07 4ts1A1 TRP 97 HH2 0.03 0.05 -0.13 -0.04 7.19 7.11 4ts1A1 SER 98 H 0.16 0.59 -0.13 -0.55 8.46 8.53 4ts1A1 SER 98 HA 0.11 -0.03 0.43 -0.75 4.49 4.24 4ts1A1 SER 98 HB2 0.02 0.12 0.10 -0.04 3.95 4.15 4ts1A1 SER 98 HB3 0.04 -0.08 -0.01 -0.04 3.93 3.83 4ts1A1 ALA 99 H 0.05 0.54 -0.16 -0.55 8.40 8.28 4ts1A1 ALA 99 HA 0.01 0.02 0.41 -0.75 4.34 4.03 4ts1A1 ALA 99 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 4ts1A1 ARG 100 H 0.07 0.29 -0.26 -0.55 8.46 8.01 4ts1A1 ARG 100 HA 0.02 0.05 0.50 -0.75 4.34 4.16 4ts1A1 ARG 100 HB2 0.06 0.10 0.21 -0.04 1.90 2.24 4ts1A1 ARG 100 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 4ts1A1 ILE 101 H 0.05 0.61 -0.01 -0.55 8.25 8.34 4ts1A1 ILE 101 HA -0.01 -0.08 0.43 -0.75 4.18 3.76 4ts1A1 ILE 101 HB 0.05 0.14 0.16 -0.04 1.89 2.19 4ts1A1 ILE 101 HG12 -0.05 -0.16 -0.19 -0.04 1.49 1.06 4ts1A1 ILE 101 HG13 -0.02 0.10 -0.19 -0.04 1.21 1.06 4ts1A1 ILE 101 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.70 4ts1A1 ILE 101 HD13 0.02 0.03 -0.16 -0.04 0.88 0.73 4ts1A1 LYS 102 H 0.02 0.50 -0.32 -0.55 8.42 8.07 4ts1A1 LYS 102 HA 0.02 -0.02 0.38 -0.75 4.32 3.96 4ts1A1 LYS 102 HB2 0.01 0.17 0.11 -0.04 1.87 2.12 4ts1A1 LYS 102 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 4ts1A1 LYS 102 HG2 0.04 -0.08 0.01 -0.04 1.46 1.38 4ts1A1 LYS 102 HG3 0.03 0.25 0.02 -0.04 1.46 1.72 4ts1A1 LYS 102 HD2 0.00 0.06 -0.02 -0.04 1.69 1.69 4ts1A1 LYS 102 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 4ts1A1 LYS 102 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 4ts1A1 LYS 102 HE3 0.01 -0.10 -0.10 -0.04 2.99 2.77 4ts1A1 GLU 103 H 0.01 0.32 -0.29 -0.55 8.60 8.09 4ts1A1 GLU 103 HA -0.01 0.07 0.53 -0.75 4.29 4.13 4ts1A1 GLN 104 H 0.02 0.28 -0.09 -0.55 8.47 8.14 4ts1A1 GLN 104 HA 0.07 0.11 0.43 -0.75 4.36 4.21 4ts1A1 GLN 104 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 4ts1A1 GLN 104 HB3 0.16 -0.01 -0.01 -0.04 2.02 2.12 4ts1A1 GLN 104 HG2 0.05 0.03 0.03 -0.04 2.40 2.46 4ts1A1 GLN 104 HG3 0.03 0.28 0.16 -0.04 2.39 2.82 4ts1A1 GLN 104 HE21 0.09 -0.17 -0.02 -0.04 6.97 6.83 4ts1A1 GLN 104 HE22 0.06 0.08 -0.04 -0.04 7.69 7.74 4ts1A1 LEU 105 H 0.02 0.48 -0.10 -0.55 8.37 8.22 4ts1A1 LEU 105 HA 0.12 -0.02 0.48 -0.75 4.35 4.19 4ts1A1 LEU 105 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 4ts1A1 LEU 105 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 4ts1A1 LEU 105 HG -0.24 0.04 0.06 -0.04 1.64 1.46 4ts1A1 LEU 105 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.67 4ts1A1 LEU 105 HD23 -0.74 -0.02 -0.03 -0.04 0.89 0.07 4ts1A1 GLY 106 H 0.10 0.32 -0.34 -0.55 8.43 7.95 4ts1A1 GLY 106 HA2 0.39 -0.05 0.22 -0.51 4.01 4.06 4ts1A1 GLY 106 HA3 0.07 0.07 0.29 -0.51 4.01 3.93 4ts1A1 ARG 107 H -0.01 0.34 -0.45 -0.55 8.46 7.78 4ts1A1 ARG 107 HA -0.07 0.11 0.72 -0.75 4.34 4.34 4ts1A1 ARG 107 HB2 -0.80 0.07 -0.04 -0.04 1.90 1.09 4ts1A1 ARG 107 HB3 -0.27 -0.06 0.17 -0.04 1.80 1.60 4ts1A1 ARG 107 HG2 -0.14 -0.09 0.05 -0.04 1.67 1.45 4ts1A1 ARG 107 HG3 -0.13 0.08 0.12 -0.04 1.67 1.70 4ts1A1 ARG 107 HD2 -0.54 0.02 0.09 -0.04 3.22 2.75 4ts1A1 ARG 107 HD3 -0.26 0.10 0.11 -0.04 3.22 3.13 4ts1A1 PHE 108 H 0.17 0.66 0.06 -0.55 8.34 8.67 4ts1A1 PHE 108 HA 0.00 0.16 0.73 -0.75 4.62 4.75 4ts1A1 PHE 108 HB2 0.02 0.02 0.07 -0.04 3.15 3.22 4ts1A1 PHE 108 HB3 0.05 -0.03 0.05 -0.04 3.06 3.08 4ts1A1 PHE 108 HD2 0.02 0.07 0.07 -0.04 7.28 7.40 4ts1A1 PHE 108 HE2 -0.01 -0.05 -0.10 -0.04 7.38 7.18 4ts1A1 PHE 108 HZ -0.04 -0.07 -0.03 -0.04 7.32 7.13 4ts1A1 LEU 109 H 0.11 0.29 -0.22 -0.55 8.37 8.00 4ts1A1 LEU 109 HA -0.03 0.12 0.78 -0.75 4.35 4.46 4ts1A1 LEU 109 HB2 -0.06 0.02 -0.13 -0.04 1.64 1.42 4ts1A1 LEU 109 HB3 -0.29 0.02 -0.05 -0.04 1.64 1.27 4ts1A1 LEU 109 HG 0.11 -0.02 -0.35 -0.04 1.64 1.33 4ts1A1 LEU 109 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 4ts1A1 LEU 109 HD23 0.02 0.01 -0.12 -0.04 0.89 0.77 4ts1A1 ASP 110 H -0.16 0.25 0.15 -0.55 8.40 8.09 4ts1A1 ASP 110 HA -0.02 0.08 0.77 -0.75 4.63 4.70 4ts1A1 ASP 110 HB2 -0.06 0.10 0.08 -0.04 2.71 2.80 4ts1A1 ASP 110 HB3 -0.08 0.10 0.18 -0.04 2.70 2.85 4ts1A1 PHE 111 H 0.17 0.25 0.22 -0.55 8.34 8.42 4ts1A1 PHE 111 HA 0.03 0.22 0.62 -0.75 4.62 4.74 4ts1A1 PHE 111 HB2 0.01 -0.01 0.11 -0.04 3.15 3.22 4ts1A1 PHE 111 HB3 0.02 0.03 0.06 -0.04 3.06 3.13 4ts1A1 PHE 111 HD2 0.02 0.16 0.02 -0.04 7.28 7.43 4ts1A1 PHE 111 HE2 0.04 -0.02 -0.25 -0.04 7.38 7.10 4ts1A1 PHE 111 HZ 0.05 -0.06 -0.27 -0.04 7.32 7.00 4ts1A1 GLU 112 H 0.08 -0.09 0.01 -0.55 8.60 8.06 4ts1A1 GLU 112 HA 0.07 0.22 0.81 -0.75 4.29 4.63 4ts1A1 ALA 113 H -0.01 -0.02 -0.13 -0.55 8.40 7.69 4ts1A1 ALA 113 HA -0.00 -0.02 0.23 -0.75 4.34 3.80 4ts1A1 ALA 113 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 4ts1A1 ASP 114 H -0.00 0.17 0.08 -0.55 8.40 8.10 4ts1A1 GLY 115 H 0.00 0.24 -0.01 -0.55 8.43 8.12 4ts1A1 GLY 115 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 4ts1A1 GLY 115 HA3 -0.01 0.24 0.89 -0.51 4.01 4.62 4ts1A1 ASN 116 H -0.01 0.02 -0.61 -0.55 8.53 7.38 4ts1A1 ASN 116 HA 0.01 0.20 0.64 -0.75 4.76 4.85 4ts1A1 ASN 116 HB2 0.01 0.17 -0.22 -0.04 2.88 2.80 4ts1A1 ASN 116 HB3 -0.00 0.08 -0.44 -0.04 2.79 2.38 4ts1A1 ASN 116 HD21 -0.01 0.05 0.02 -0.04 7.03 7.06 4ts1A1 ASN 116 HD22 0.01 0.27 -0.22 -0.04 7.74 7.76 4ts1A1 PRO 117 HA -0.06 -0.02 0.38 -0.51 4.44 4.23 4ts1A1 PRO 117 HB2 0.05 0.09 -0.01 -0.04 2.28 2.38 4ts1A1 PRO 117 HB3 0.04 0.10 -0.20 -0.04 2.02 1.91 4ts1A1 PRO 117 HG2 0.04 -0.02 -0.03 -0.04 2.03 1.98 4ts1A1 PRO 117 HG3 0.03 0.22 -0.10 -0.04 2.03 2.13 4ts1A1 PRO 117 HD2 0.02 0.16 -0.11 -0.04 3.68 3.70 4ts1A1 PRO 117 HD3 0.01 -0.12 -0.39 -0.04 3.65 3.11 4ts1A1 ALA 118 H -0.33 0.49 0.39 -0.55 8.40 8.41 4ts1A1 ALA 118 HA -0.12 0.29 0.62 -0.75 4.34 4.38 4ts1A1 ALA 118 HB3 -0.75 -0.08 -0.08 -0.04 1.41 0.46 4ts1A1 LYS 119 H 0.04 0.62 0.37 -0.55 8.42 8.90 4ts1A1 LYS 119 HA 0.33 0.13 0.70 -0.75 4.32 4.73 4ts1A1 LYS 119 HB2 0.12 -0.05 0.02 -0.04 1.87 1.92 4ts1A1 LYS 119 HB3 0.14 -0.05 -0.05 -0.04 1.79 1.79 4ts1A1 LYS 119 HG2 0.11 0.15 -0.30 -0.04 1.46 1.38 4ts1A1 LYS 119 HG3 0.07 0.08 -0.17 -0.04 1.46 1.40 4ts1A1 LYS 119 HD2 0.08 -0.08 -0.07 -0.04 1.69 1.58 4ts1A1 LYS 119 HD3 0.09 -0.04 -0.03 -0.04 1.68 1.67 4ts1A1 LYS 119 HE2 0.06 0.04 -0.07 -0.04 2.99 2.97 4ts1A1 LYS 119 HE3 0.05 0.06 -0.07 -0.04 2.99 2.98 4ts1A1 ILE 120 H 0.24 0.26 0.16 -0.55 8.25 8.37 4ts1A1 ILE 120 HA 0.20 0.24 0.92 -0.75 4.18 4.79 4ts1A1 ILE 120 HB 0.11 -0.02 0.13 -0.04 1.89 2.07 4ts1A1 ILE 120 HG12 0.21 -0.03 0.05 -0.04 1.49 1.68 4ts1A1 ILE 120 HG13 0.50 0.01 -0.25 -0.04 1.21 1.42 4ts1A1 ILE 120 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.95 4ts1A1 ILE 120 HD13 0.08 -0.00 0.01 -0.04 0.88 0.92 4ts1A1 LYS 121 H 0.16 0.60 0.35 -0.55 8.42 8.98 4ts1A1 LYS 121 HA 0.12 0.24 0.89 -0.75 4.32 4.81 4ts1A1 LYS 121 HB2 0.24 -0.04 -0.12 -0.04 1.87 1.91 4ts1A1 LYS 121 HB3 0.30 -0.08 0.01 -0.04 1.79 1.97 4ts1A1 LYS 121 HG2 0.16 0.17 -0.12 -0.04 1.46 1.63 4ts1A1 LYS 121 HG3 0.16 0.00 -0.41 -0.04 1.46 1.18 4ts1A1 LYS 121 HD2 0.14 0.02 -0.15 -0.04 1.69 1.67 4ts1A1 LYS 121 HD3 0.33 -0.06 -0.09 -0.04 1.68 1.82 4ts1A1 LYS 121 HE2 0.13 -0.01 -0.04 -0.04 2.99 3.03 4ts1A1 LYS 121 HE3 0.10 0.05 -0.10 -0.04 2.99 3.00 4ts1A1 ASN 122 H 0.01 0.32 0.16 -0.55 8.53 8.47 4ts1A1 ASN 122 HA -0.05 0.36 0.99 -0.75 4.76 5.30 4ts1A1 ASN 122 HB2 0.00 0.15 -0.06 -0.04 2.88 2.93 4ts1A1 ASN 122 HB3 -0.03 0.04 0.17 -0.04 2.79 2.93 4ts1A1 ASN 122 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 4ts1A1 ASN 122 HD22 -0.02 0.13 -0.01 -0.04 7.74 7.81 4ts1A1 ASN 123 H -0.22 0.36 0.25 -0.55 8.53 8.37 4ts1A1 ASN 123 HA -2.25 0.18 0.54 -0.75 4.76 2.47 4ts1A1 ASN 123 HB2 -0.77 0.09 0.11 -0.04 2.88 2.27 4ts1A1 ASN 123 HB3 -0.29 0.11 0.02 -0.04 2.79 2.59 4ts1A1 ASN 123 HD21 -0.03 -0.19 -0.04 -0.04 7.03 6.73 4ts1A1 ASN 123 HD22 0.03 0.16 -0.08 -0.04 7.74 7.81 4ts1A1 TYR 124 H -0.13 0.11 -0.38 -0.55 8.29 7.33 4ts1A1 TYR 124 HA -0.22 -0.00 0.30 -0.75 4.56 3.87 4ts1A1 TYR 124 HB2 -0.12 -0.11 -0.04 -0.04 3.06 2.75 4ts1A1 TYR 124 HB3 -0.12 0.11 -0.09 -0.04 2.98 2.84 4ts1A1 TYR 124 HD2 -0.07 0.01 -0.26 -0.04 7.15 6.80 4ts1A1 TYR 124 HE2 -0.04 0.06 -0.04 -0.04 6.85 6.78 4ts1A1 ASP 125 H -0.23 0.22 -0.35 -0.55 8.40 7.50 4ts1A1 ASP 125 HA 0.04 0.08 0.45 -0.75 4.63 4.45 4ts1A1 ASP 125 HB2 -0.14 0.05 0.07 -0.04 2.71 2.66 4ts1A1 ASP 125 HB3 0.19 0.07 -0.07 -0.04 2.70 2.84 4ts1A1 TRP 126 H -0.61 0.17 -0.12 -0.55 7.97 6.86 4ts1A1 TRP 126 HA 0.02 0.29 0.94 -0.75 4.62 5.12 4ts1A1 TRP 126 HB2 0.10 0.03 0.06 -0.04 3.23 3.38 4ts1A1 TRP 126 HB3 0.01 0.06 -0.01 -0.04 3.23 3.26 4ts1A1 TRP 126 HD1 0.16 0.02 -0.22 -0.04 7.22 7.14 4ts1A1 TRP 126 HE1 -0.06 -0.08 -0.10 -0.04 10.20 9.93 4ts1A1 TRP 126 HE3 -0.01 0.05 -0.14 -0.04 7.59 7.46 4ts1A1 TRP 126 HZ2 -0.11 -0.04 -0.10 -0.04 7.44 7.16 4ts1A1 TRP 126 HZ3 -0.01 0.03 -0.09 -0.04 7.13 7.02 4ts1A1 TRP 126 HH2 -0.05 -0.00 -0.19 -0.04 7.19 6.91 4ts1A1 ILE 127 H -0.36 0.21 -0.03 -0.55 8.25 7.52 4ts1A1 ILE 127 HA 0.03 0.21 0.88 -0.75 4.18 4.55 4ts1A1 ILE 127 HB -0.25 -0.09 -0.03 -0.04 1.89 1.48 4ts1A1 ILE 127 HG12 0.29 0.09 -0.11 -0.04 1.49 1.72 4ts1A1 ILE 127 HG13 -0.21 -0.01 -0.08 -0.04 1.21 0.87 4ts1A1 ILE 127 HG23 -0.17 0.02 -0.11 -0.04 0.93 0.62 4ts1A1 ILE 127 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 4ts1A1 GLY 128 H -0.56 0.27 0.12 -0.55 8.43 7.71 4ts1A1 GLY 128 HA2 -0.78 -0.05 0.41 -0.51 4.01 3.09 4ts1A1 GLY 128 HA3 -1.08 0.12 0.33 -0.51 4.01 2.87 4ts1A1 PRO 129 HA -0.05 0.11 0.55 -0.51 4.44 4.54 4ts1A1 PRO 129 HB2 0.02 0.02 -0.09 -0.04 2.28 2.18 4ts1A1 PRO 129 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.97 4ts1A1 PRO 129 HG2 0.04 0.14 -0.05 -0.04 2.03 2.12 4ts1A1 PRO 129 HG3 -0.01 -0.01 -0.05 -0.04 2.03 1.92 4ts1A1 PRO 129 HD2 -0.03 0.12 -0.82 -0.04 3.68 2.91 4ts1A1 PRO 129 HD3 -0.20 0.15 -0.19 -0.04 3.65 3.38 4ts1A1 LEU 130 H -0.04 0.19 -0.33 -0.55 8.37 7.65 4ts1A1 LEU 130 HA 0.02 -0.06 0.40 -0.75 4.35 3.95 4ts1A1 LEU 130 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 4ts1A1 LEU 130 HB3 -0.10 0.02 0.04 -0.04 1.64 1.56 4ts1A1 LEU 130 HG 0.00 -0.02 -0.13 -0.04 1.64 1.46 4ts1A1 LEU 130 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 4ts1A1 LEU 130 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 4ts1A1 ASP 131 H 0.02 0.05 0.23 -0.55 8.40 8.15 4ts1A1 ASP 131 HA -0.01 0.21 0.64 -0.75 4.63 4.73 4ts1A1 ASP 131 HB2 0.02 -0.10 0.11 -0.04 2.71 2.70 4ts1A1 ASP 131 HB3 0.01 0.17 0.11 -0.04 2.70 2.95 4ts1A1 VAL 132 H 0.02 0.23 0.17 -0.55 8.24 8.10 4ts1A1 VAL 132 HA 0.10 0.11 0.36 -0.75 4.13 3.94 4ts1A1 VAL 132 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 4ts1A1 VAL 132 HG13 0.09 0.02 -0.17 -0.04 0.97 0.87 4ts1A1 VAL 132 HG23 0.03 0.03 0.07 -0.04 0.95 1.05 4ts1A1 ILE 133 H 0.04 0.12 -0.14 -0.55 8.25 7.72 4ts1A1 ILE 133 HA 0.04 0.12 0.52 -0.75 4.18 4.11 4ts1A1 ILE 133 HB 0.02 0.00 0.04 -0.04 1.89 1.91 4ts1A1 ILE 133 HG12 0.02 0.05 0.01 -0.04 1.49 1.53 4ts1A1 ILE 133 HG13 0.03 -0.09 0.05 -0.04 1.21 1.16 4ts1A1 ILE 133 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 4ts1A1 ILE 133 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 4ts1A1 THR 134 H 0.04 0.15 -0.15 -0.55 8.28 7.77 4ts1A1 THR 134 HA 0.01 0.09 0.50 -0.75 4.39 4.24 4ts1A1 THR 134 HB 0.04 0.03 0.12 -0.04 4.32 4.47 4ts1A1 THR 134 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 4ts1A1 PHE 135 H 0.13 0.44 -0.15 -0.55 8.34 8.20 4ts1A1 PHE 135 HA -0.15 0.06 0.34 -0.75 4.62 4.12 4ts1A1 PHE 135 HB2 -0.10 0.04 -0.05 -0.04 3.15 3.00 4ts1A1 PHE 135 HB3 -0.04 0.07 0.10 -0.04 3.06 3.15 4ts1A1 PHE 135 HD2 -0.15 0.02 -0.09 -0.04 7.28 7.02 4ts1A1 PHE 135 HE2 -0.09 0.03 -0.15 -0.04 7.38 7.13 4ts1A1 PHE 135 HZ -0.13 -0.03 -0.13 -0.04 7.32 7.00 4ts1A1 LEU 136 H 0.11 0.75 -0.04 -0.55 8.37 8.63 4ts1A1 LEU 136 HA -0.25 -0.02 0.51 -0.75 4.35 3.84 4ts1A1 LEU 136 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 4ts1A1 LEU 136 HB3 0.00 -0.00 0.04 -0.04 1.64 1.63 4ts1A1 LEU 136 HG 0.22 0.14 0.08 -0.04 1.64 2.04 4ts1A1 LEU 136 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 4ts1A1 LEU 136 HD23 0.20 -0.02 -0.01 -0.04 0.89 1.02 4ts1A1 ARG 137 H -0.04 0.56 -0.13 -0.55 8.46 8.30 4ts1A1 ARG 137 HA -0.07 0.08 0.56 -0.75 4.34 4.15 4ts1A1 ARG 137 HB2 -0.02 -0.01 0.21 -0.04 1.90 2.04 4ts1A1 ARG 137 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.72 4ts1A1 ARG 137 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 4ts1A1 ARG 137 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 4ts1A1 ARG 137 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 4ts1A1 ARG 137 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 4ts1A1 ASP 138 H -0.06 0.53 0.03 -0.55 8.40 8.35 4ts1A1 ASP 138 HA -0.02 0.10 0.45 -0.75 4.63 4.41 4ts1A1 ASP 138 HB2 -0.01 0.26 0.15 -0.04 2.71 3.07 4ts1A1 ASP 138 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 4ts1A1 VAL 139 H -0.19 0.38 -0.06 -0.55 8.24 7.81 4ts1A1 VAL 139 HA 0.12 0.20 0.85 -0.75 4.13 4.54 4ts1A1 VAL 139 HB -0.67 0.17 0.18 -0.04 2.12 1.76 4ts1A1 VAL 139 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 4ts1A1 VAL 139 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 4ts1A1 GLY 140 H -0.41 0.39 0.13 -0.55 8.43 7.99 4ts1A1 GLY 140 HA2 -0.10 -0.05 0.39 -0.51 4.01 3.73 4ts1A1 GLY 140 HA3 -0.20 0.09 0.37 -0.51 4.01 3.76 4ts1A1 LYS 141 H -0.19 0.22 -0.59 -0.55 8.42 7.30 4ts1A1 LYS 141 HA -0.12 0.02 0.32 -0.75 4.32 3.79 4ts1A1 LYS 141 HB2 -0.19 0.21 0.14 -0.04 1.87 1.98 4ts1A1 LYS 141 HB3 -0.45 0.05 -0.07 -0.04 1.79 1.28 4ts1A1 LYS 141 HG2 -0.16 -0.01 0.02 -0.04 1.46 1.27 4ts1A1 LYS 141 HG3 -0.17 -0.03 0.03 -0.04 1.46 1.24 4ts1A1 LYS 141 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.59 4ts1A1 LYS 141 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.57 4ts1A1 LYS 141 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.88 4ts1A1 LYS 141 HE3 -0.07 -0.00 0.01 -0.04 2.99 2.89 4ts1A1 HIS 142 H -0.21 0.32 -0.44 -0.55 8.41 7.54 4ts1A1 HIS 142 HA -0.20 0.06 0.49 -0.75 4.63 4.22 4ts1A1 HIS 142 HB2 -0.31 0.18 0.01 -0.04 3.26 3.11 4ts1A1 HIS 142 HB3 -0.50 -0.07 -0.03 -0.04 3.20 2.56 4ts1A1 HIS 142 HD2 -0.08 0.11 0.04 -0.04 6.97 6.99 4ts1A1 HIS 142 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.59 4ts1A1 PHE 143 H 0.07 0.37 -0.30 -0.55 8.34 7.93 4ts1A1 PHE 143 HA -0.14 0.07 0.86 -0.75 4.62 4.65 4ts1A1 PHE 143 HB2 -0.08 0.07 0.06 -0.04 3.15 3.17 4ts1A1 PHE 143 HB3 -0.04 -0.04 -0.14 -0.04 3.06 2.80 4ts1A1 PHE 143 HD2 -0.19 0.04 -0.10 -0.04 7.28 6.99 4ts1A1 PHE 143 HE2 -0.19 -0.03 -0.06 -0.04 7.38 7.06 4ts1A1 PHE 143 HZ -0.09 0.28 0.01 -0.04 7.32 7.48 4ts1A1 SER 144 H 0.09 0.10 0.14 -0.55 8.46 8.25 4ts1A1 SER 144 HA 0.09 0.28 0.74 -0.75 4.49 4.86 4ts1A1 SER 144 HB2 0.09 -0.13 0.18 -0.04 3.95 4.05 4ts1A1 SER 144 HB3 0.05 0.19 0.06 -0.04 3.93 4.19 4ts1A1 VAL 145 H 0.13 0.25 0.18 -0.55 8.24 8.24 4ts1A1 VAL 145 HA 0.27 0.10 0.44 -0.75 4.13 4.19 4ts1A1 VAL 145 HB 0.12 -0.01 0.18 -0.04 2.12 2.37 4ts1A1 VAL 145 HG13 0.13 0.01 -0.05 -0.04 0.97 1.01 4ts1A1 VAL 145 HG23 0.21 0.04 0.02 -0.04 0.95 1.18 4ts1A1 ASN 146 H 0.13 0.05 -0.19 -0.55 8.53 7.98 4ts1A1 ASN 146 HA 0.10 0.14 0.40 -0.75 4.76 4.65 4ts1A1 ASN 146 HB2 0.10 -0.02 0.07 -0.04 2.88 2.98 4ts1A1 ASN 146 HB3 0.08 0.08 -0.06 -0.04 2.79 2.85 4ts1A1 ASN 146 HD21 0.05 0.05 -0.00 -0.04 7.03 7.08 4ts1A1 ASN 146 HD22 0.06 0.02 0.02 -0.04 7.74 7.79 4ts1A1 TYR 147 H 0.25 0.06 -0.20 -0.55 8.29 7.85 4ts1A1 TYR 147 HA 0.07 0.08 0.43 -0.75 4.56 4.38 4ts1A1 TYR 147 HB2 0.07 -0.00 0.11 -0.04 3.06 3.20 4ts1A1 TYR 147 HB3 0.14 0.13 0.12 -0.04 2.98 3.34 4ts1A1 TYR 147 HD2 0.10 0.02 -0.19 -0.04 7.15 7.04 4ts1A1 TYR 147 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.80 4ts1A1 MET 148 H 0.24 0.33 -0.32 -0.55 8.47 8.17 4ts1A1 MET 148 HA -0.00 0.02 0.37 -0.75 4.52 4.16 4ts1A1 MET 148 HB2 0.17 0.07 -0.01 -0.04 2.15 2.35 4ts1A1 MET 148 HB3 -0.43 -0.01 -0.04 -0.04 2.03 1.51 4ts1A1 MET 148 HG2 0.03 -0.05 -0.09 -0.04 2.63 2.47 4ts1A1 MET 148 HG3 0.21 0.26 0.02 -0.04 2.56 3.00 4ts1A1 MET 148 HE3 -0.92 -0.03 -0.10 -0.04 2.10 1.02 4ts1A1 MET 149 H 0.17 0.41 -0.24 -0.55 8.47 8.26 4ts1A1 MET 149 HA 0.20 0.00 0.41 -0.75 4.52 4.38 4ts1A1 MET 149 HB2 0.10 0.07 0.17 -0.04 2.15 2.44 4ts1A1 MET 149 HB3 0.08 -0.03 -0.01 -0.04 2.03 2.03 4ts1A1 MET 149 HG2 0.15 0.15 0.02 -0.04 2.63 2.91 4ts1A1 MET 149 HG3 0.07 -0.05 -0.02 -0.04 2.56 2.52 4ts1A1 MET 149 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 4ts1A1 ALA 150 H 0.00 0.48 -0.17 -0.55 8.40 8.16 4ts1A1 ALA 150 HA 0.01 0.07 0.41 -0.75 4.34 4.08 4ts1A1 ALA 150 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 4ts1A1 LYS 151 H -0.03 0.37 -0.69 -0.55 8.42 7.51 4ts1A1 LYS 151 HA -0.04 0.07 0.40 -0.75 4.32 3.99 4ts1A1 LYS 151 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 4ts1A1 LYS 151 HB3 -0.01 -0.25 0.04 -0.04 1.79 1.53 4ts1A1 LYS 151 HG2 -0.18 0.11 0.00 -0.04 1.46 1.35 4ts1A1 LYS 151 HG3 -0.10 0.01 0.04 -0.04 1.46 1.37 4ts1A1 LYS 151 HD2 -0.07 -0.15 0.00 -0.04 1.69 1.43 4ts1A1 LYS 151 HD3 -0.12 -0.02 0.00 -0.04 1.68 1.49 4ts1A1 LYS 151 HE2 -0.78 0.13 -0.05 -0.04 2.99 2.24 4ts1A1 LYS 151 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 4ts1A1 GLU 152 H 0.04 0.13 0.20 -0.55 8.60 8.41 4ts1A1 GLU 152 HA 0.03 0.13 0.38 -0.75 4.29 4.08 4ts1A1 GLU 152 HB2 0.07 0.04 0.18 -0.04 2.09 2.34 4ts1A1 GLU 152 HB3 0.05 -0.06 0.11 -0.04 1.99 2.05 4ts1A1 GLU 152 HG2 0.04 0.02 0.03 -0.04 2.34 2.38 4ts1A1 GLU 152 HG3 0.03 0.00 -0.03 -0.04 2.34 2.31 4ts1A1 SER 153 H 0.03 0.04 -0.07 -0.55 8.46 7.91 4ts1A1 SER 153 HA 0.02 0.11 0.32 -0.75 4.49 4.19 4ts1A1 SER 153 HB2 0.01 0.02 -0.15 -0.04 3.95 3.78 4ts1A1 SER 153 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 4ts1A1 VAL 154 H 0.05 0.12 -0.65 -0.55 8.24 7.20 4ts1A1 VAL 154 HA 0.09 0.12 0.66 -0.75 4.13 4.24 4ts1A1 VAL 154 HB 0.11 0.20 0.12 -0.04 2.12 2.52 4ts1A1 VAL 154 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.94 4ts1A1 VAL 154 HG23 0.22 -0.04 -0.12 -0.04 0.95 0.96 4ts1A1 GLN 155 H 0.04 0.90 0.17 -0.55 8.47 9.04 4ts1A1 GLN 155 HA 0.03 0.02 0.40 -0.75 4.36 4.06 4ts1A1 SER 156 H 0.03 0.43 -0.25 -0.55 8.46 8.12 4ts1A1 SER 156 HA 0.02 -0.01 0.39 -0.75 4.49 4.14 4ts1A1 SER 156 HB2 0.02 -0.13 0.07 -0.04 3.95 3.87 4ts1A1 SER 156 HB3 0.02 0.40 0.06 -0.04 3.93 4.37 4ts1A1 ARG 157 H 0.03 0.56 -0.47 -0.55 8.46 8.03 4ts1A1 ARG 157 HA 0.02 0.14 0.86 -0.75 4.34 4.60 4ts1A1 ARG 157 HB2 0.04 0.07 -0.07 -0.04 1.90 1.90 4ts1A1 ARG 157 HB3 0.03 -0.04 -0.15 -0.04 1.80 1.60 4ts1A1 ARG 157 HG2 0.02 -0.08 -0.29 -0.04 1.67 1.28 4ts1A1 ARG 157 HG3 0.03 0.02 -0.04 -0.04 1.67 1.64 4ts1A1 ARG 157 HD2 0.02 0.06 -0.12 -0.04 3.22 3.14 4ts1A1 ARG 157 HD3 0.01 0.00 -0.31 -0.04 3.22 2.88 4ts1A1 ILE 158 H 0.02 0.49 -0.02 -0.55 8.25 8.19 4ts1A1 ILE 158 HA 0.01 0.01 0.34 -0.75 4.18 3.77 4ts1A1 GLU 159 H 0.01 0.05 -0.57 -0.55 8.60 7.54 4ts1A1 GLU 159 HA 0.01 0.10 0.56 -0.75 4.29 4.21 4ts1A1 THR 160 H 0.01 0.06 -0.02 -0.55 8.28 7.78 4ts1A1 THR 160 HA 0.01 0.07 0.64 -0.75 4.39 4.35 4ts1A1 THR 160 HB 0.01 0.09 0.09 -0.04 4.32 4.47 4ts1A1 THR 160 HG23 0.01 -0.01 0.14 -0.04 1.22 1.32 4ts1A1 GLY 161 H 0.01 0.77 -0.12 -0.55 8.43 8.55 4ts1A1 GLY 161 HA2 0.01 -0.05 0.28 -0.51 4.01 3.73 4ts1A1 GLY 161 HA3 0.01 0.10 0.62 -0.51 4.01 4.23 4ts1A1 ILE 162 H 0.01 0.24 0.11 -0.55 8.25 8.06 4ts1A1 ILE 162 HA 0.04 0.09 0.78 -0.75 4.18 4.34 4ts1A1 ILE 162 HB 0.04 0.11 -0.21 -0.04 1.89 1.79 4ts1A1 ILE 162 HG12 0.11 0.10 -0.17 -0.04 1.49 1.49 4ts1A1 ILE 162 HG13 0.07 -0.08 0.02 -0.04 1.21 1.17 4ts1A1 ILE 162 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 4ts1A1 ILE 162 HD13 0.11 0.03 -0.22 -0.04 0.88 0.77 4ts1A1 SER 163 H 0.06 0.09 0.13 -0.55 8.46 8.20 4ts1A1 SER 163 HA 0.08 0.21 0.51 -0.75 4.49 4.53 4ts1A1 SER 163 HB2 0.10 -0.04 0.19 -0.04 3.95 4.16 4ts1A1 SER 163 HB3 0.06 0.16 0.10 -0.04 3.93 4.22 4ts1A1 PHE 164 H 0.23 0.23 0.18 -0.55 8.34 8.43 4ts1A1 PHE 164 HA 0.13 0.14 0.49 -0.75 4.62 4.62 4ts1A1 PHE 164 HB2 0.03 0.08 0.12 -0.04 3.15 3.34 4ts1A1 PHE 164 HB3 0.06 -0.01 0.12 -0.04 3.06 3.18 4ts1A1 PHE 164 HD2 0.09 0.01 -0.08 -0.04 7.28 7.26 4ts1A1 PHE 164 HE2 0.14 0.02 -0.04 -0.04 7.38 7.46 4ts1A1 PHE 164 HZ 0.14 0.03 -0.03 -0.04 7.32 7.41 4ts1A1 THR 165 H 0.18 0.04 -0.17 -0.55 8.28 7.79 4ts1A1 THR 165 HA 0.05 0.10 0.36 -0.75 4.39 4.15 4ts1A1 THR 165 HB 0.08 -0.05 0.08 -0.04 4.32 4.39 4ts1A1 THR 165 HG23 0.06 0.05 -0.10 -0.04 1.22 1.19 4ts1A1 GLU 166 H 0.08 0.02 -0.18 -0.55 8.60 7.98 4ts1A1 GLU 166 HA 0.09 0.23 0.49 -0.75 4.29 4.34 4ts1A1 GLU 166 HB2 0.07 -0.09 0.09 -0.04 2.09 2.11 4ts1A1 GLU 166 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 4ts1A1 GLU 166 HG2 0.04 0.28 -0.03 -0.04 2.34 2.59 4ts1A1 GLU 166 HG3 0.06 -0.06 0.02 -0.04 2.34 2.31 4ts1A1 PHE 167 H 0.16 0.33 -0.39 -0.55 8.34 7.88 4ts1A1 PHE 167 HA -0.02 0.04 0.28 -0.75 4.62 4.17 4ts1A1 PHE 167 HB2 -0.00 0.11 0.01 -0.04 3.15 3.23 4ts1A1 PHE 167 HB3 -0.20 0.06 0.11 -0.04 3.06 2.99 4ts1A1 PHE 167 HD2 -0.08 0.00 -0.07 -0.04 7.28 7.09 4ts1A1 PHE 167 HE2 0.05 0.02 -0.14 -0.04 7.38 7.27 4ts1A1 PHE 167 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.26 4ts1A1 SER 168 H -0.12 0.53 -0.29 -0.55 8.46 8.03 4ts1A1 SER 168 HA -0.33 0.04 0.39 -0.75 4.49 3.83 4ts1A1 SER 168 HB2 -0.16 0.19 -0.06 -0.04 3.95 3.88 4ts1A1 SER 168 HB3 -0.13 -0.11 -0.01 -0.04 3.93 3.63 4ts1A1 TYR 169 H 0.07 0.33 -0.53 -0.55 8.29 7.61 4ts1A1 TYR 169 HA -0.06 0.04 0.37 -0.75 4.56 4.16 4ts1A1 TYR 169 HB2 -0.02 0.25 0.07 -0.04 3.06 3.32 4ts1A1 TYR 169 HB3 -0.03 0.04 0.04 -0.04 2.98 2.99 4ts1A1 TYR 169 HD2 -0.01 0.08 -0.31 -0.04 7.15 6.87 4ts1A1 TYR 169 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 4ts1A1 MET 170 H 0.02 0.35 -0.26 -0.55 8.47 8.03 4ts1A1 MET 170 HA 0.07 -0.05 0.46 -0.75 4.52 4.24 4ts1A1 MET 170 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 4ts1A1 MET 170 HB3 -0.02 0.00 0.02 -0.04 2.03 2.00 4ts1A1 MET 170 HG2 -0.27 0.15 -0.05 -0.04 2.63 2.42 4ts1A1 MET 170 HG3 -0.32 0.04 -0.44 -0.04 2.56 1.80 4ts1A1 MET 170 HE3 -0.17 0.08 0.03 -0.04 2.10 1.99 4ts1A1 MET 171 H -0.15 0.44 -0.35 -0.55 8.47 7.86 4ts1A1 MET 171 HA -0.26 0.12 0.49 -0.75 4.52 4.11 4ts1A1 MET 171 HB2 0.29 0.06 -0.12 -0.04 2.15 2.34 4ts1A1 MET 171 HB3 0.13 -0.00 -0.09 -0.04 2.03 2.02 4ts1A1 MET 171 HG2 -0.24 -0.09 0.01 -0.04 2.63 2.28 4ts1A1 MET 171 HG3 0.04 0.01 0.02 -0.04 2.56 2.59 4ts1A1 MET 171 HE3 -1.35 -0.02 -0.14 -0.04 2.10 0.55 4ts1A1 LEU 172 H -0.10 0.44 -0.18 -0.55 8.37 7.98 4ts1A1 LEU 172 HA 0.13 0.10 0.57 -0.75 4.35 4.39 4ts1A1 LEU 172 HB2 -0.37 0.14 0.17 -0.04 1.64 1.53 4ts1A1 LEU 172 HB3 -0.15 -0.11 0.01 -0.04 1.64 1.36 4ts1A1 LEU 172 HG -0.19 0.09 -0.04 -0.04 1.64 1.46 4ts1A1 LEU 172 HD13 -0.23 -0.01 -0.08 -0.04 0.93 0.57 4ts1A1 LEU 172 HD23 -0.37 0.01 -0.10 -0.04 0.89 0.39 4ts1A1 GLN 173 H -0.15 0.37 -0.02 -0.55 8.47 8.13 4ts1A1 GLN 173 HA 0.10 -0.02 0.33 -0.75 4.36 4.02 4ts1A1 GLN 173 HB2 0.02 -0.06 0.01 -0.04 2.15 2.09 4ts1A1 GLN 173 HB3 0.05 0.05 0.08 -0.04 2.02 2.17 4ts1A1 GLN 173 HG2 0.10 0.21 -0.25 -0.04 2.40 2.42 4ts1A1 GLN 173 HG3 0.14 -0.04 0.01 -0.04 2.39 2.46 4ts1A1 GLN 173 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.83 4ts1A1 GLN 173 HE22 -0.03 0.07 -0.15 -0.04 7.69 7.54 4ts1A1 ALA 174 H 0.07 0.30 -0.53 -0.55 8.40 7.69 4ts1A1 ALA 174 HA 0.18 0.02 0.43 -0.75 4.34 4.22 4ts1A1 ALA 174 HB3 0.12 0.07 -0.10 -0.04 1.41 1.46 4ts1A1 TYR 175 H 0.26 0.23 -0.56 -0.55 8.29 7.67 4ts1A1 TYR 175 HA 0.08 0.09 0.52 -0.75 4.56 4.50 4ts1A1 TYR 175 HB2 0.18 0.16 0.13 -0.04 3.06 3.49 4ts1A1 TYR 175 HB3 0.17 0.08 0.21 -0.04 2.98 3.40 4ts1A1 TYR 175 HD2 0.20 -0.00 -0.05 -0.04 7.15 7.26 4ts1A1 TYR 175 HE2 0.22 0.05 -0.11 -0.04 6.85 6.97 4ts1A1 ASP 176 H 0.22 0.40 -0.13 -0.55 8.40 8.35 4ts1A1 ASP 176 HA 0.18 0.01 0.23 -0.75 4.63 4.30 4ts1A1 ASP 176 HB2 0.23 0.17 0.06 -0.04 2.71 3.12 4ts1A1 ASP 176 HB3 0.10 -0.01 -0.16 -0.04 2.70 2.60 4ts1A1 PHE 177 H 0.23 0.33 -0.37 -0.55 8.34 7.99 4ts1A1 PHE 177 HA 0.03 0.01 0.32 -0.75 4.62 4.22 4ts1A1 PHE 177 HB2 0.16 0.02 0.09 -0.04 3.15 3.38 4ts1A1 PHE 177 HB3 0.02 0.14 0.04 -0.04 3.06 3.22 4ts1A1 PHE 177 HD2 0.06 -0.04 -0.02 -0.04 7.28 7.24 4ts1A1 PHE 177 HE2 0.08 0.04 -0.30 -0.04 7.38 7.16 4ts1A1 PHE 177 HZ 0.08 0.12 -0.35 -0.04 7.32 7.14 4ts1A1 LEU 178 H 0.02 0.43 -0.25 -0.55 8.37 8.03 4ts1A1 LEU 178 HA -0.14 0.06 0.32 -0.75 4.35 3.83 4ts1A1 LEU 178 HB2 -0.09 0.04 0.07 -0.04 1.64 1.62 4ts1A1 LEU 178 HB3 -0.14 0.08 0.14 -0.04 1.64 1.68 4ts1A1 LEU 178 HG -0.14 -0.04 -0.39 -0.04 1.64 1.03 4ts1A1 LEU 178 HD13 -0.16 0.00 -0.05 -0.04 0.93 0.69 4ts1A1 LEU 178 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 4ts1A1 ARG 179 H -0.42 0.67 -0.11 -0.55 8.46 8.04 4ts1A1 ARG 179 HA -0.44 0.05 0.47 -0.75 4.34 3.67 4ts1A1 ARG 179 HB2 -1.06 0.02 0.06 -0.04 1.90 0.87 4ts1A1 ARG 179 HB3 -1.40 -0.05 -0.14 -0.04 1.80 0.17 4ts1A1 ARG 179 HG2 -0.89 0.05 -0.01 -0.04 1.67 0.78 4ts1A1 ARG 179 HG3 -1.18 -0.08 -0.06 -0.04 1.67 0.31 4ts1A1 ARG 179 HD2 -0.41 0.02 0.06 -0.04 3.22 2.84 4ts1A1 ARG 179 HD3 -0.28 0.01 -0.01 -0.04 3.22 2.89 4ts1A1 LEU 180 H -0.29 0.58 -0.29 -0.55 8.37 7.82 4ts1A1 LEU 180 HA -0.28 0.01 0.41 -0.75 4.35 3.73 4ts1A1 LEU 180 HB2 -0.25 0.15 0.07 -0.04 1.64 1.57 4ts1A1 LEU 180 HB3 -0.16 -0.03 -0.08 -0.04 1.64 1.33 4ts1A1 LEU 180 HG -0.44 0.07 -0.06 -0.04 1.64 1.17 4ts1A1 LEU 180 HD13 -0.67 -0.03 -0.16 -0.04 0.93 0.03 4ts1A1 LEU 180 HD23 -0.23 -0.01 -0.15 -0.04 0.89 0.46 4ts1A1 TYR 181 H 0.05 0.44 -0.27 -0.55 8.29 7.96 4ts1A1 TYR 181 HA -0.01 0.17 0.50 -0.75 4.56 4.47 4ts1A1 TYR 181 HB2 -0.10 0.04 0.08 -0.04 3.06 3.04 4ts1A1 TYR 181 HB3 -0.14 0.09 0.18 -0.04 2.98 3.07 4ts1A1 TYR 181 HD2 -0.10 0.15 -0.05 -0.04 7.15 7.11 4ts1A1 TYR 181 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.62 4ts1A1 GLU 182 H -0.02 0.49 -0.14 -0.55 8.60 8.38 4ts1A1 GLU 182 HA -0.10 0.08 0.43 -0.75 4.29 3.95 4ts1A1 GLU 182 HB2 -0.11 0.05 0.15 -0.04 2.09 2.13 4ts1A1 GLU 182 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.79 4ts1A1 GLU 182 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 4ts1A1 GLU 182 HG3 0.08 0.06 0.02 -0.04 2.34 2.45 4ts1A1 THR 183 H -0.17 0.41 -0.10 -0.55 8.28 7.87 4ts1A1 THR 183 HA -0.10 0.16 0.79 -0.75 4.39 4.48 4ts1A1 THR 183 HB -0.11 -0.05 0.03 -0.04 4.32 4.14 4ts1A1 THR 183 HG23 -0.16 -0.02 -0.01 -0.04 1.22 0.99 4ts1A1 GLU 184 H -0.12 0.42 -0.13 -0.55 8.60 8.22 4ts1A1 GLU 184 HA -0.05 0.27 0.89 -0.75 4.29 4.64 4ts1A1 GLU 184 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.02 4ts1A1 GLU 184 HB3 -0.02 0.01 0.16 -0.04 1.99 2.10 4ts1A1 GLU 184 HG2 -0.09 -0.09 -0.56 -0.04 2.34 1.56 4ts1A1 GLU 184 HG3 -0.04 -0.11 -0.11 -0.04 2.34 2.04 4ts1A1 GLY 185 H -0.16 0.30 -0.05 -0.55 8.43 7.97 4ts1A1 GLY 185 HA2 -0.24 0.09 0.32 -0.51 4.01 3.67 4ts1A1 GLY 185 HA3 -0.09 0.04 0.40 -0.51 4.01 3.85 4ts1A1 CYS 186 H -0.03 0.23 -0.34 -0.55 8.50 7.82 4ts1A1 CYS 186 HA 0.12 0.23 0.50 -0.75 4.58 4.67 4ts1A1 CYS 186 HB2 0.06 0.03 -0.17 -0.04 2.97 2.84 4ts1A1 CYS 186 HB3 0.11 -0.09 -0.41 -0.04 2.97 2.54 4ts1A1 ARG 187 H 0.20 0.32 0.38 -0.55 8.46 8.82 4ts1A1 ARG 187 HA 0.37 0.14 0.84 -0.75 4.34 4.93 4ts1A1 ARG 187 HB2 0.22 -0.08 0.06 -0.04 1.90 2.06 4ts1A1 ARG 187 HB3 0.32 0.06 0.21 -0.04 1.80 2.35 4ts1A1 ARG 187 HG2 0.08 0.28 -0.15 -0.04 1.67 1.84 4ts1A1 ARG 187 HG3 0.11 -0.06 0.09 -0.04 1.67 1.76 4ts1A1 ARG 187 HD2 0.27 0.08 0.07 -0.04 3.22 3.60 4ts1A1 ARG 187 HD3 -0.05 -0.03 -0.12 -0.04 3.22 2.98 4ts1A1 LEU 188 H 0.25 0.31 0.25 -0.55 8.37 8.63 4ts1A1 LEU 188 HA 0.32 0.23 0.83 -0.75 4.35 4.97 4ts1A1 LEU 188 HB2 0.11 0.02 -0.13 -0.04 1.64 1.60 4ts1A1 LEU 188 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.59 4ts1A1 LEU 188 HG -0.16 -0.04 -0.46 -0.04 1.64 0.93 4ts1A1 LEU 188 HD13 0.11 -0.01 -0.24 -0.04 0.93 0.75 4ts1A1 LEU 188 HD23 -0.21 -0.00 -0.18 -0.04 0.89 0.45 4ts1A1 GLN 189 H -0.00 0.44 0.25 -0.55 8.47 8.61 4ts1A1 GLN 189 HA -0.44 0.21 1.10 -0.75 4.36 4.47 4ts1A1 GLN 189 HB2 -1.36 0.01 -0.02 -0.04 2.15 0.75 4ts1A1 GLN 189 HB3 -0.56 -0.07 0.09 -0.04 2.02 1.44 4ts1A1 GLN 189 HG2 -0.57 0.15 -0.10 -0.04 2.40 1.84 4ts1A1 GLN 189 HG3 -1.48 0.03 -0.00 -0.04 2.39 0.89 4ts1A1 GLN 189 HE21 -0.11 -0.00 -0.08 -0.04 6.97 6.73 4ts1A1 GLN 189 HE22 -0.75 0.06 -0.04 -0.04 7.69 6.91 4ts1A1 ILE 190 H -0.35 0.59 0.38 -0.55 8.25 8.33 4ts1A1 ILE 190 HA -0.10 0.50 1.05 -0.75 4.18 4.88 4ts1A1 ILE 190 HB -0.07 -0.04 0.11 -0.04 1.89 1.85 4ts1A1 ILE 190 HG12 -0.21 0.08 -0.05 -0.04 1.49 1.27 4ts1A1 ILE 190 HG13 -0.16 -0.08 -0.19 -0.04 1.21 0.74 4ts1A1 ILE 190 HG23 -0.22 0.00 -0.20 -0.04 0.93 0.47 4ts1A1 ILE 190 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.72 4ts1A1 GLY 191 H -0.06 0.41 0.40 -0.55 8.43 8.64 4ts1A1 GLY 191 HA2 -0.14 0.03 0.40 -0.51 4.01 3.79 4ts1A1 GLY 191 HA3 -0.12 0.03 0.51 -0.51 4.01 3.92 4ts1A1 GLY 192 H -0.06 0.12 0.20 -0.55 8.43 8.15 4ts1A1 GLY 192 HA2 -0.04 0.26 0.61 -0.51 4.01 4.33 4ts1A1 GLY 192 HA3 -0.03 0.05 0.38 -0.51 4.01 3.90 4ts1A1 SER 193 H -0.03 0.54 0.22 -0.55 8.46 8.64 4ts1A1 SER 193 HA 0.02 0.09 0.31 -0.75 4.49 4.15 4ts1A1 SER 193 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.91 4ts1A1 SER 193 HB3 -0.01 0.03 -0.20 -0.04 3.93 3.71 4ts1A1 ASP 194 H 0.01 0.14 -0.26 -0.55 8.40 7.74 4ts1A1 ASP 194 HA 0.05 0.09 0.53 -0.75 4.63 4.55 4ts1A1 ASP 194 HB2 0.01 -0.08 0.02 -0.04 2.71 2.62 4ts1A1 ASP 194 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 4ts1A1 GLN 195 H 0.05 0.76 -0.47 -0.55 8.47 8.27 4ts1A1 GLN 195 HA 0.03 0.04 0.58 -0.75 4.36 4.25 4ts1A1 GLN 195 HB2 0.01 0.27 -0.07 -0.04 2.15 2.32 4ts1A1 GLN 195 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 4ts1A1 GLN 195 HG2 -0.02 -0.05 -0.07 -0.04 2.40 2.22 4ts1A1 GLN 195 HG3 -0.07 -0.00 0.06 -0.04 2.39 2.34 4ts1A1 GLN 195 HE21 -0.03 -0.02 -0.10 -0.04 6.97 6.78 4ts1A1 GLN 195 HE22 -0.01 -0.01 -0.28 -0.04 7.69 7.34 4ts1A1 TRP 196 H 0.24 0.45 -0.37 -0.55 7.97 7.74 4ts1A1 TRP 196 HA 0.00 0.06 0.20 -0.75 4.62 4.14 4ts1A1 TRP 196 HB2 -0.00 0.04 0.02 -0.04 3.23 3.25 4ts1A1 TRP 196 HB3 -0.00 0.06 0.07 -0.04 3.23 3.31 4ts1A1 TRP 196 HD1 0.00 -0.03 -0.19 -0.04 7.22 6.96 4ts1A1 TRP 196 HE1 0.01 0.05 -0.06 -0.04 10.20 10.16 4ts1A1 TRP 196 HE3 0.02 -0.01 -0.20 -0.04 7.59 7.35 4ts1A1 TRP 196 HZ2 0.03 0.06 -0.04 -0.04 7.44 7.45 4ts1A1 TRP 196 HZ3 0.05 -0.05 -0.42 -0.04 7.13 6.66 4ts1A1 TRP 196 HH2 0.04 0.07 -0.24 -0.04 7.19 7.02 4ts1A1 GLY 197 H 0.13 0.16 -0.32 -0.55 8.43 7.85 4ts1A1 GLY 197 HA2 -0.10 0.15 0.46 -0.51 4.01 4.01 4ts1A1 GLY 197 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 4ts1A1 ASN 198 H 0.00 0.13 -0.21 -0.55 8.53 7.90 4ts1A1 ASN 198 HA 0.02 0.10 0.47 -0.75 4.76 4.59 4ts1A1 ASN 198 HB2 0.04 0.09 0.06 -0.04 2.88 3.02 4ts1A1 ASN 198 HB3 0.08 0.00 -0.03 -0.04 2.79 2.80 4ts1A1 ASN 198 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 4ts1A1 ASN 198 HD22 0.11 0.03 -0.02 -0.04 7.74 7.82 4ts1A1 ILE 199 H -0.08 0.44 -0.23 -0.55 8.25 7.83 4ts1A1 ILE 199 HA 0.01 0.08 0.43 -0.75 4.18 3.95 4ts1A1 ILE 199 HB -0.15 0.04 0.03 -0.04 1.89 1.77 4ts1A1 ILE 199 HG12 -0.15 0.02 -0.16 -0.04 1.49 1.15 4ts1A1 ILE 199 HG13 -0.07 -0.02 -0.12 -0.04 1.21 0.96 4ts1A1 ILE 199 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.72 4ts1A1 ILE 199 HD13 0.02 -0.02 -0.35 -0.04 0.88 0.49 4ts1A1 THR 200 H -0.45 0.46 -0.12 -0.55 8.28 7.63 4ts1A1 THR 200 HA -0.24 0.03 0.40 -0.75 4.39 3.82 4ts1A1 THR 200 HB -0.24 0.00 0.06 -0.04 4.32 4.10 4ts1A1 THR 200 HG23 -1.36 0.02 0.02 -0.04 1.22 -0.14 4ts1A1 ALA 201 H 0.01 0.29 -0.37 -0.55 8.40 7.78 4ts1A1 ALA 201 HA 0.32 0.03 0.31 -0.75 4.34 4.25 4ts1A1 ALA 201 HB3 0.14 0.02 0.03 -0.04 1.41 1.55 4ts1A1 GLY 202 H 0.10 0.30 -0.48 -0.55 8.43 7.80 4ts1A1 GLY 202 HA2 0.14 0.02 0.54 -0.51 4.01 4.21 4ts1A1 GLY 202 HA3 0.27 0.09 0.31 -0.51 4.01 4.17 4ts1A1 LEU 203 H -0.03 0.34 -0.14 -0.55 8.37 8.00 4ts1A1 LEU 203 HA -0.38 0.06 0.38 -0.75 4.35 3.65 4ts1A1 LEU 203 HB2 -0.13 0.10 0.12 -0.04 1.64 1.69 4ts1A1 LEU 203 HB3 -0.20 0.02 -0.03 -0.04 1.64 1.39 4ts1A1 LEU 203 HG 0.02 0.08 -0.15 -0.04 1.64 1.55 4ts1A1 LEU 203 HD13 -0.11 -0.04 -0.11 -0.04 0.93 0.63 4ts1A1 LEU 203 HD23 -0.33 0.03 -0.26 -0.04 0.89 0.29 4ts1A1 GLU 204 H -0.07 0.57 -0.10 -0.55 8.60 8.44 4ts1A1 GLU 204 HA -0.22 0.01 0.46 -0.75 4.29 3.79 4ts1A1 GLU 204 HB2 -0.12 0.00 0.08 -0.04 2.09 2.02 4ts1A1 GLU 204 HB3 -0.15 0.15 0.11 -0.04 1.99 2.06 4ts1A1 GLU 204 HG2 -0.91 -0.07 -0.02 -0.04 2.34 1.30 4ts1A1 GLU 204 HG3 -0.63 0.07 -0.10 -0.04 2.34 1.63 4ts1A1 LEU 205 H -0.07 0.42 -0.31 -0.55 8.37 7.87 4ts1A1 LEU 205 HA -0.36 0.01 0.23 -0.75 4.35 3.48 4ts1A1 LEU 205 HB2 0.22 -0.01 0.08 -0.04 1.64 1.89 4ts1A1 LEU 205 HB3 -0.03 0.14 0.13 -0.04 1.64 1.85 4ts1A1 LEU 205 HG -0.07 0.01 -0.18 -0.04 1.64 1.36 4ts1A1 LEU 205 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 4ts1A1 LEU 205 HD23 0.22 -0.00 -0.14 -0.04 0.89 0.93 4ts1A1 ILE 206 H -0.27 0.46 -0.14 -0.55 8.25 7.76 4ts1A1 ILE 206 HA -0.33 0.03 0.34 -0.75 4.18 3.46 4ts1A1 ILE 206 HB -0.48 0.04 0.13 -0.04 1.89 1.54 4ts1A1 ILE 206 HG12 -0.50 -0.04 -0.03 -0.04 1.49 0.89 4ts1A1 ILE 206 HG13 -0.41 0.18 0.02 -0.04 1.21 0.96 4ts1A1 ILE 206 HG23 -0.82 -0.00 -0.18 -0.04 0.93 -0.11 4ts1A1 ILE 206 HD13 -1.05 -0.01 -0.17 -0.04 0.88 -0.39 4ts1A1 ARG 207 H -0.30 0.71 -0.08 -0.55 8.46 8.24 4ts1A1 ARG 207 HA -0.22 -0.04 0.47 -0.75 4.34 3.80 4ts1A1 ARG 207 HB2 -0.20 -0.01 0.10 -0.04 1.90 1.75 4ts1A1 ARG 207 HB3 -0.22 0.16 0.19 -0.04 1.80 1.90 4ts1A1 ARG 207 HG2 -0.17 0.07 -0.25 -0.04 1.67 1.27 4ts1A1 ARG 207 HG3 -0.13 -0.00 -0.01 -0.04 1.67 1.48 4ts1A1 ARG 207 HD2 -0.16 -0.03 0.02 -0.04 3.22 3.01 4ts1A1 ARG 207 HD3 -0.11 -0.05 -0.01 -0.04 3.22 3.01 4ts1A1 LYS 208 H -0.30 0.85 -0.02 -0.55 8.42 8.40 4ts1A1 LYS 208 HA -0.21 -0.04 0.33 -0.75 4.32 3.65 4ts1A1 LYS 208 HB2 -0.43 0.17 0.11 -0.04 1.87 1.69 4ts1A1 LYS 208 HB3 -0.38 -0.04 0.04 -0.04 1.79 1.37 4ts1A1 LYS 208 HG2 -0.14 -0.05 0.07 -0.04 1.46 1.30 4ts1A1 LYS 208 HG3 -0.22 -0.09 0.05 -0.04 1.46 1.16 4ts1A1 LYS 208 HD2 -0.46 -0.04 -0.02 -0.04 1.69 1.12 4ts1A1 LYS 208 HD3 -0.22 0.03 0.11 -0.04 1.68 1.57 4ts1A1 LYS 208 HE2 -0.16 -0.07 0.06 -0.04 2.99 2.78 4ts1A1 LYS 208 HE3 -0.23 -0.12 0.04 -0.04 2.99 2.65 4ts1A1 THR 209 H -0.34 0.36 -0.42 -0.55 8.28 7.33 4ts1A1 THR 209 HA -0.31 0.08 0.77 -0.75 4.39 4.17 4ts1A1 THR 209 HB -0.26 0.07 0.11 -0.04 4.32 4.20 4ts1A1 THR 209 HG23 -0.11 -0.04 -0.11 -0.04 1.22 0.92 4ts1A1 LYS 210 H -0.20 0.56 0.18 -0.55 8.42 8.40 4ts1A1 LYS 210 HA -0.08 0.19 1.13 -0.75 4.32 4.80 4ts1A1 LYS 210 HB2 -0.19 -0.05 0.00 -0.04 1.87 1.60 4ts1A1 LYS 210 HB3 -0.05 -0.07 -0.06 -0.04 1.79 1.57 4ts1A1 LYS 210 HG2 -0.15 -0.07 -0.42 -0.04 1.46 0.79 4ts1A1 LYS 210 HG3 -0.25 -0.07 -0.05 -0.04 1.46 1.04 4ts1A1 LYS 210 HD2 0.11 -0.02 -0.05 -0.04 1.69 1.69 4ts1A1 LYS 210 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.66 4ts1A1 LYS 210 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 4ts1A1 LYS 210 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.91 4ts1A1 GLY 211 H -0.16 0.30 0.21 -0.55 8.43 8.24 4ts1A1 GLY 211 HA2 -0.10 0.07 0.23 -0.51 4.01 3.70 4ts1A1 GLY 211 HA3 -0.07 0.14 0.56 -0.51 4.01 4.13 4ts1A1 ARG 214 HA 0.05 -0.04 0.24 -0.75 4.34 3.84 4ts1A1 ALA 215 H -0.38 0.20 0.12 -0.55 8.40 7.80 4ts1A1 ALA 215 HA 0.00 0.27 0.91 -0.75 4.34 4.77 4ts1A1 ALA 215 HB3 -0.27 -0.01 -0.05 -0.04 1.41 1.05 4ts1A1 PHE 216 H 0.30 1.16 0.48 -0.55 8.34 9.72 4ts1A1 PHE 216 HA 0.09 0.09 0.97 -0.75 4.62 5.00 4ts1A1 PHE 216 HB2 0.10 0.04 0.08 -0.04 3.15 3.33 4ts1A1 PHE 216 HB3 0.10 -0.12 0.10 -0.04 3.06 3.10 4ts1A1 PHE 216 HD2 0.09 0.02 0.00 -0.04 7.28 7.34 4ts1A1 PHE 216 HE2 0.06 -0.00 -0.16 -0.04 7.38 7.24 4ts1A1 PHE 216 HZ 0.04 0.04 -0.18 -0.04 7.32 7.17 4ts1A1 GLY 217 H 0.27 0.14 0.31 -0.55 8.43 8.61 4ts1A1 GLY 217 HA2 0.12 0.36 0.84 -0.51 4.01 4.82 4ts1A1 GLY 217 HA3 0.12 -0.03 0.29 -0.51 4.01 3.88 4ts1A1 LEU 218 H 0.10 0.64 0.40 -0.55 8.37 8.96 4ts1A1 LEU 218 HA 0.20 0.20 0.90 -0.75 4.35 4.90 4ts1A1 LEU 218 HB2 0.13 -0.02 -0.08 -0.04 1.64 1.63 4ts1A1 LEU 218 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.63 4ts1A1 LEU 218 HG 0.09 0.08 0.05 -0.04 1.64 1.81 4ts1A1 LEU 218 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 4ts1A1 LEU 218 HD23 0.09 -0.01 -0.30 -0.04 0.89 0.63 4ts1A1 THR 219 H 0.10 0.58 0.41 -0.55 8.28 8.82 4ts1A1 THR 219 HA 0.04 0.27 1.01 -0.75 4.39 4.95 4ts1A1 THR 219 HB 0.06 -0.01 -0.37 -0.04 4.32 3.95 4ts1A1 THR 219 HG23 0.29 -0.02 -0.34 -0.04 1.22 1.11 4ts1A1 ILE 220 H -0.02 0.44 0.30 -0.55 8.25 8.42 4ts1A1 ILE 220 HA -0.06 0.38 0.70 -0.75 4.18 4.45 4ts1A1 ILE 220 HB -0.09 -0.20 0.01 -0.04 1.89 1.57 4ts1A1 ILE 220 HG12 -0.04 -0.12 -0.11 -0.04 1.49 1.18 4ts1A1 ILE 220 HG13 -0.04 0.17 0.02 -0.04 1.21 1.31 4ts1A1 ILE 220 HG23 -0.22 0.09 0.02 -0.04 0.93 0.78 4ts1A1 ILE 220 HD13 0.01 0.01 -0.14 -0.04 0.88 0.72 4ts1A1 PRO 221 HA -0.08 -0.06 0.41 -0.51 4.44 4.21 4ts1A1 PRO 221 HB2 -0.13 0.10 -0.04 -0.04 2.28 2.17 4ts1A1 PRO 221 HB3 -0.05 0.02 0.05 -0.04 2.02 1.99 4ts1A1 PRO 221 HG2 -0.03 0.21 -0.21 -0.04 2.03 1.95 4ts1A1 PRO 221 HG3 -0.06 -0.06 -0.16 -0.04 2.03 1.71 4ts1A1 PRO 221 HD2 -0.17 0.23 0.12 -0.04 3.68 3.81 4ts1A1 PRO 221 HD3 -0.07 0.14 -0.31 -0.04 3.65 3.36 4ts1A1 LEU 222 H -0.07 0.07 0.18 -0.55 8.37 8.01 4ts1A1 LEU 222 HA -0.09 0.01 0.45 -0.75 4.35 3.97 4ts1A1 VAL 223 H -0.12 0.09 0.17 -0.55 8.24 7.83 4ts1A1 VAL 223 HA -0.14 0.08 0.74 -0.75 4.13 4.05 4ts1A1 VAL 223 HB -0.49 -0.05 0.17 -0.04 2.12 1.70 4ts1A1 VAL 223 HG13 -1.33 -0.00 -0.06 -0.04 0.97 -0.46 4ts1A1 VAL 223 HG23 -0.55 0.03 -0.04 -0.04 0.95 0.35 4ts1A1 THR 224 H 0.08 0.20 0.20 -0.55 8.28 8.21 4ts1A1 THR 224 HA 0.10 0.13 0.72 -0.75 4.39 4.59 4ts1A1 THR 224 HB 0.08 0.06 0.07 -0.04 4.32 4.49 4ts1A1 THR 224 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.97 4ts1A1 LYS 225 H 0.10 0.32 0.16 -0.55 8.42 8.44 4ts1A1 LYS 225 HA 0.12 0.17 0.81 -0.75 4.32 4.67 4ts1A1 LYS 225 HB2 0.08 0.00 0.09 -0.04 1.87 2.00 4ts1A1 LYS 225 HB3 0.07 -0.06 0.03 -0.04 1.79 1.79 4ts1A1 LYS 225 HG2 0.34 0.05 -0.11 -0.04 1.46 1.70 4ts1A1 LYS 225 HG3 0.29 -0.01 -0.43 -0.04 1.46 1.27 4ts1A1 LYS 225 HD2 0.13 0.03 -0.69 -0.04 1.69 1.11 4ts1A1 LYS 225 HD3 0.08 0.00 -0.61 -0.04 1.68 1.11 4ts1A1 LYS 225 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.81 4ts1A1 LYS 225 HE3 0.08 -0.00 -0.05 -0.04 2.99 2.97 4ts1A1 ALA 226 H -0.03 0.18 0.06 -0.55 8.40 8.07 4ts1A1 ALA 226 HA -0.01 0.14 0.30 -0.75 4.34 4.02 4ts1A1 ALA 226 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 4ts1A1 ASP 227 H 0.00 -0.09 -0.74 -0.55 8.40 7.03 4ts1A1 ASP 227 HA -0.01 0.21 0.66 -0.75 4.63 4.74 4ts1A1 ASP 227 HB2 -0.01 0.08 0.09 -0.04 2.71 2.84 4ts1A1 ASP 227 HB3 -0.01 -0.06 0.00 -0.04 2.70 2.59 4ts1A1 GLY 228 H 0.02 0.71 0.02 -0.55 8.43 8.63 4ts1A1 GLY 228 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 4ts1A1 GLY 228 HA3 0.01 0.11 0.52 -0.51 4.01 4.14 4ts1A1 THR 229 H 0.02 -0.11 -0.27 -0.55 8.28 7.37 4ts1A1 THR 229 HA 0.01 0.17 0.56 -0.75 4.39 4.37 4ts1A1 THR 229 HB -0.01 0.00 0.11 -0.04 4.32 4.39 4ts1A1 THR 229 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 4ts1A1 LYS 230 H -0.01 0.15 0.12 -0.55 8.42 8.13 4ts1A1 LYS 230 HA 0.04 0.14 0.67 -0.75 4.32 4.42 4ts1A1 LYS 230 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 4ts1A1 LYS 230 HB3 -0.05 -0.00 0.07 -0.04 1.79 1.76 4ts1A1 PHE 231 H 0.17 0.23 0.18 -0.55 8.34 8.37 4ts1A1 PHE 231 HA 0.04 0.01 0.27 -0.75 4.62 4.18 4ts1A1 PHE 231 HB2 0.08 0.08 -0.16 -0.04 3.15 3.11 4ts1A1 PHE 231 HB3 0.00 0.02 0.12 -0.04 3.06 3.17 4ts1A1 PHE 231 HD2 0.07 -0.02 -0.14 -0.04 7.28 7.14 4ts1A1 PHE 231 HE2 -0.24 0.06 -0.12 -0.04 7.38 7.04 4ts1A1 PHE 231 HZ -0.28 0.03 -0.06 -0.04 7.32 6.97 4ts1A1 GLY 232 H -0.59 0.16 0.15 -0.55 8.43 7.61 4ts1A1 GLY 232 HA2 -0.99 0.02 0.28 -0.51 4.01 2.80 4ts1A1 GLY 232 HA3 -0.75 0.06 0.52 -0.51 4.01 3.33 4ts1A1 LYS 233 H -0.26 0.24 -0.07 -0.55 8.42 7.78 4ts1A1 LYS 233 HA -0.29 0.27 0.87 -0.75 4.32 4.41 4ts1A1 THR 234 H -0.24 0.42 -0.01 -0.55 8.28 7.90 4ts1A1 THR 234 HA -0.10 0.18 0.52 -0.75 4.39 4.24 4ts1A1 GLU 235 H -0.05 0.15 0.16 -0.55 8.60 8.31 4ts1A1 GLU 235 HA -0.04 0.22 0.65 -0.75 4.29 4.37 4ts1A1 SER 236 H -0.04 -0.12 0.02 -0.55 8.46 7.78 4ts1A1 SER 236 HA 0.00 0.17 0.54 -0.75 4.49 4.45 4ts1A1 GLY 237 H -0.07 0.05 -0.75 -0.55 8.43 7.12 4ts1A1 GLY 237 HA2 -0.07 0.09 0.17 -0.51 4.01 3.69 4ts1A1 GLY 237 HA3 -0.01 0.21 0.91 -0.51 4.01 4.60 4ts1A1 THR 238 H -0.10 0.31 0.08 -0.55 8.28 8.02 4ts1A1 THR 238 HA -0.52 0.32 0.91 -0.75 4.39 4.35 4ts1A1 THR 238 HB -0.92 -0.03 -0.01 -0.04 4.32 3.32 4ts1A1 THR 238 HG23 -1.56 -0.00 -0.17 -0.04 1.22 -0.56 4ts1A1 ILE 239 H -0.66 0.34 0.15 -0.55 8.25 7.52 4ts1A1 ILE 239 HA -0.24 0.13 0.67 -0.75 4.18 3.98 4ts1A1 ILE 239 HB -0.74 -0.11 0.17 -0.04 1.89 1.17 4ts1A1 ILE 239 HG12 -0.77 0.01 -0.17 -0.04 1.49 0.52 4ts1A1 ILE 239 HG13 -1.83 0.04 -0.11 -0.04 1.21 -0.74 4ts1A1 ILE 239 HG23 -0.46 0.04 -0.10 -0.04 0.93 0.37 4ts1A1 ILE 239 HD13 -0.34 0.03 -0.19 -0.04 0.88 0.35 4ts1A1 TRP 240 H 0.22 0.20 0.02 -0.55 7.97 7.87 4ts1A1 TRP 240 HA 0.10 0.11 0.88 -0.75 4.62 4.96 4ts1A1 TRP 240 HB2 0.05 0.00 0.09 -0.04 3.23 3.33 4ts1A1 TRP 240 HB3 0.05 -0.06 0.14 -0.04 3.23 3.32 4ts1A1 TRP 240 HD1 -0.01 0.08 -0.12 -0.04 7.22 7.13 4ts1A1 TRP 240 HE1 -0.05 0.06 -0.02 -0.04 10.20 10.14 4ts1A1 TRP 240 HE3 0.06 0.13 -0.33 -0.04 7.59 7.40 4ts1A1 TRP 240 HZ2 -0.06 0.04 -0.03 -0.04 7.44 7.35 4ts1A1 TRP 240 HZ3 0.03 0.24 -0.10 -0.04 7.13 7.26 4ts1A1 TRP 240 HH2 -0.05 0.03 -0.03 -0.04 7.19 7.10 4ts1A1 LEU 241 H 0.39 0.57 0.22 -0.55 8.37 8.99 4ts1A1 LEU 241 HA 0.11 0.19 0.57 -0.75 4.35 4.46 4ts1A1 LEU 241 HB2 0.18 -0.02 -0.06 -0.04 1.64 1.70 4ts1A1 LEU 241 HB3 0.14 0.10 0.03 -0.04 1.64 1.86 4ts1A1 LEU 241 HG 0.16 -0.14 -0.56 -0.04 1.64 1.06 4ts1A1 LEU 241 HD13 0.08 0.01 -0.14 -0.04 0.93 0.85 4ts1A1 LEU 241 HD23 0.21 0.01 -0.30 -0.04 0.89 0.77 4ts1A1 ASP 242 H 0.30 -0.04 -0.23 -0.55 8.40 7.88 4ts1A1 ASP 242 HA 0.11 0.20 0.69 -0.75 4.63 4.87 4ts1A1 ASP 242 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 4ts1A1 ASP 242 HB3 0.02 -0.08 0.15 -0.04 2.70 2.75 4ts1A1 LYS 243 H 0.16 0.31 0.08 -0.55 8.42 8.41 4ts1A1 LYS 243 HA 0.02 0.41 0.31 -0.75 4.32 4.31 4ts1A1 LYS 243 HB2 -0.34 -0.05 0.16 -0.04 1.87 1.59 4ts1A1 LYS 243 HB3 -0.05 0.10 0.12 -0.04 1.79 1.92 4ts1A1 LYS 243 HG2 -0.01 -0.04 -0.26 -0.04 1.46 1.11 4ts1A1 LYS 243 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.32 4ts1A1 LYS 243 HD2 -0.06 -0.00 0.05 -0.04 1.69 1.64 4ts1A1 LYS 243 HD3 0.04 0.07 0.04 -0.04 1.68 1.79 4ts1A1 LYS 243 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 4ts1A1 LYS 243 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 4ts1A1 GLU 244 H 0.03 -0.07 -0.90 -0.55 8.60 7.11 4ts1A1 GLU 244 HA -0.00 0.24 0.76 -0.75 4.29 4.54 4ts1A1 GLU 244 HB2 -0.03 -0.04 -0.06 -0.04 2.09 1.93 4ts1A1 GLU 244 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 4ts1A1 GLU 244 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.30 4ts1A1 GLU 244 HG3 -0.01 -0.08 -0.43 -0.04 2.34 1.79 4ts1A1 LYS 245 H 0.04 0.37 -0.03 -0.55 8.42 8.24 4ts1A1 LYS 245 HA -0.08 0.21 0.81 -0.75 4.32 4.50 4ts1A1 LYS 245 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 4ts1A1 LYS 245 HB3 -0.43 0.03 0.06 -0.04 1.79 1.41 4ts1A1 LYS 245 HG2 -0.29 0.11 -0.12 -0.04 1.46 1.13 4ts1A1 LYS 245 HG3 -0.22 -0.10 -0.08 -0.04 1.46 1.03 4ts1A1 LYS 245 HD2 -0.57 0.01 -0.07 -0.04 1.69 1.02 4ts1A1 LYS 245 HD3 -0.91 -0.07 -0.03 -0.04 1.68 0.63 4ts1A1 LYS 245 HE2 -2.40 0.02 -0.01 -0.04 2.99 0.55 4ts1A1 LYS 245 HE3 -0.77 0.06 -0.00 -0.04 2.99 2.24 4ts1A1 THR 246 H 0.17 0.46 0.10 -0.55 8.28 8.46 4ts1A1 THR 246 HA 0.15 0.10 0.82 -0.75 4.39 4.71 4ts1A1 THR 246 HB 0.33 0.19 0.11 -0.04 4.32 4.90 4ts1A1 THR 246 HG23 0.21 0.03 -0.15 -0.04 1.22 1.26 4ts1A1 SER 247 H 0.11 0.14 0.03 -0.55 8.46 8.19 4ts1A1 SER 247 HA 0.00 0.30 0.41 -0.75 4.49 4.44 4ts1A1 SER 247 HB2 0.08 0.01 0.15 -0.04 3.95 4.14 4ts1A1 SER 247 HB3 0.05 0.14 0.06 -0.04 3.93 4.14 4ts1A1 PRO 248 HA 0.12 0.15 0.43 -0.51 4.44 4.63 4ts1A1 PRO 248 HB2 0.05 0.04 0.07 -0.04 2.28 2.40 4ts1A1 PRO 248 HB3 -0.05 0.08 0.04 -0.04 2.02 2.05 4ts1A1 PRO 248 HG2 -0.14 0.07 0.12 -0.04 2.03 2.04 4ts1A1 PRO 248 HG3 -0.60 0.11 0.12 -0.04 2.03 1.61 4ts1A1 PRO 248 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 4ts1A1 PRO 248 HD3 -0.09 0.28 0.28 -0.04 3.65 4.08 4ts1A1 TYR 249 H 0.25 0.15 -0.14 -0.55 8.29 8.00 4ts1A1 TYR 249 HA 0.19 0.14 0.44 -0.75 4.56 4.58 4ts1A1 TYR 249 HB2 0.09 0.06 0.03 -0.04 3.06 3.20 4ts1A1 TYR 249 HB3 0.08 -0.10 0.03 -0.04 2.98 2.95 4ts1A1 TYR 249 HD2 0.09 0.02 -0.04 -0.04 7.15 7.18 4ts1A1 TYR 249 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.84 4ts1A1 GLU 250 H 0.19 0.01 -0.27 -0.55 8.60 7.99 4ts1A1 GLU 250 HA -0.10 0.06 0.31 -0.75 4.29 3.81 4ts1A1 GLU 250 HB2 0.12 -0.07 0.10 -0.04 2.09 2.20 4ts1A1 GLU 250 HB3 0.13 0.11 0.01 -0.04 1.99 2.20 4ts1A1 GLU 250 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 4ts1A1 GLU 250 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 4ts1A1 PHE 251 H 0.32 0.85 -0.32 -0.55 8.34 8.63 4ts1A1 PHE 251 HA 0.13 -0.06 0.20 -0.75 4.62 4.15 4ts1A1 PHE 251 HB2 0.26 0.14 -0.11 -0.04 3.15 3.40 4ts1A1 PHE 251 HB3 0.32 0.05 0.11 -0.04 3.06 3.50 4ts1A1 PHE 251 HD2 0.32 0.03 -0.16 -0.04 7.28 7.43 4ts1A1 PHE 251 HE2 0.19 -0.02 -0.28 -0.04 7.38 7.23 4ts1A1 PHE 251 HZ 0.34 -0.00 -0.11 -0.04 7.32 7.50 4ts1A1 TYR 252 H 0.48 0.72 -0.09 -0.55 8.29 8.85 4ts1A1 TYR 252 HA 0.34 0.01 0.41 -0.75 4.56 4.56 4ts1A1 TYR 252 HB2 0.27 0.03 0.10 -0.04 3.06 3.42 4ts1A1 TYR 252 HB3 0.13 0.04 0.19 -0.04 2.98 3.30 4ts1A1 TYR 252 HD2 0.13 0.03 -0.15 -0.04 7.15 7.12 4ts1A1 TYR 252 HE2 0.10 0.03 -0.13 -0.04 6.85 6.81 4ts1A1 GLN 253 H 0.05 0.76 -0.12 -0.55 8.47 8.62 4ts1A1 GLN 253 HA -0.06 -0.01 0.31 -0.75 4.36 3.85 4ts1A1 GLN 253 HB2 -0.19 0.14 0.12 -0.04 2.15 2.18 4ts1A1 GLN 253 HB3 -0.12 -0.07 -0.05 -0.04 2.02 1.74 4ts1A1 GLN 253 HG2 -0.88 0.17 -0.03 -0.04 2.40 1.62 4ts1A1 GLN 253 HG3 -0.50 -0.07 -0.06 -0.04 2.39 1.72 4ts1A1 GLN 253 HE21 0.08 0.03 -0.02 -0.04 6.97 7.01 4ts1A1 GLN 253 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.60 4ts1A1 PHE 254 H -0.01 0.48 -0.43 -0.55 8.34 7.83 4ts1A1 PHE 254 HA -0.30 -0.02 0.36 -0.75 4.62 3.90 4ts1A1 PHE 254 HB2 -0.40 -0.08 0.01 -0.04 3.15 2.64 4ts1A1 PHE 254 HB3 -0.65 0.31 0.10 -0.04 3.06 2.79 4ts1A1 PHE 254 HD2 -1.45 0.06 -0.12 -0.04 7.28 5.73 4ts1A1 PHE 254 HE2 -1.54 -0.02 -0.10 -0.04 7.38 5.68 4ts1A1 PHE 254 HZ -1.14 -0.09 -0.05 -0.04 7.32 6.00 4ts1A1 TRP 255 H -0.10 0.40 -0.22 -0.55 7.97 7.50 4ts1A1 TRP 255 HA -0.47 -0.00 0.55 -0.75 4.62 3.94 4ts1A1 TRP 255 HB2 -0.25 0.14 0.18 -0.04 3.23 3.27 4ts1A1 TRP 255 HB3 -0.18 -0.10 -0.05 -0.04 3.23 2.86 4ts1A1 TRP 255 HD1 -0.48 0.15 -0.13 -0.04 7.22 6.71 4ts1A1 TRP 255 HE1 -1.15 -0.02 -0.12 -0.04 10.20 8.87 4ts1A1 TRP 255 HE3 -0.12 -0.03 -0.04 -0.04 7.59 7.36 4ts1A1 TRP 255 HZ2 -0.27 -0.03 -0.05 -0.04 7.44 7.05 4ts1A1 TRP 255 HZ3 -0.13 -0.05 -0.07 -0.04 7.13 6.84 4ts1A1 TRP 255 HH2 -1.14 -0.01 -0.05 -0.04 7.19 5.94 4ts1A1 ILE 256 H -0.22 0.63 0.07 -0.55 8.25 8.17 4ts1A1 ILE 256 HA -0.10 0.04 0.32 -0.75 4.18 3.68 4ts1A1 ILE 256 HB -0.08 -0.01 0.03 -0.04 1.89 1.80 4ts1A1 ILE 256 HG12 -0.05 -0.03 -0.06 -0.04 1.49 1.31 4ts1A1 ILE 256 HG13 -0.23 0.10 0.08 -0.04 1.21 1.12 4ts1A1 ILE 256 HG23 -0.35 -0.01 -0.05 -0.04 0.93 0.48 4ts1A1 ILE 256 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 4ts1A1 ASN 257 H -0.20 0.28 -0.72 -0.55 8.53 7.34 4ts1A1 ASN 257 HA -0.10 0.08 0.49 -0.75 4.76 4.47 4ts1A1 ASN 257 HB2 -0.23 0.19 0.07 -0.04 2.88 2.88 4ts1A1 ASN 257 HB3 -0.15 -0.13 0.13 -0.04 2.79 2.60 4ts1A1 ASN 257 HD21 -0.05 -0.08 -0.04 -0.04 7.03 6.82 4ts1A1 ASN 257 HD22 -0.09 -0.06 -0.07 -0.04 7.74 7.49 4ts1A1 THR 258 H -0.13 0.44 -0.41 -0.55 8.28 7.64 4ts1A1 THR 258 HA -0.18 -0.00 0.43 -0.75 4.39 3.88 4ts1A1 THR 258 HB 0.02 -0.00 -0.00 -0.04 4.32 4.29 4ts1A1 THR 258 HG23 -0.06 -0.03 -0.23 -0.04 1.22 0.85 4ts1A1 ASP 259 H -0.09 0.07 0.19 -0.55 8.40 8.01 4ts1A1 ASP 259 HA -0.07 0.20 0.51 -0.75 4.63 4.52 4ts1A1 ASP 259 HB2 -0.06 0.15 0.15 -0.04 2.71 2.91 4ts1A1 ASP 259 HB3 -0.08 -0.14 0.20 -0.04 2.70 2.63 4ts1A1 ASP 260 H -0.06 0.27 0.23 -0.55 8.40 8.30 4ts1A1 ASP 260 HA -0.06 0.07 0.32 -0.75 4.63 4.20 4ts1A1 ASP 260 HB2 -0.04 -0.03 0.15 -0.04 2.71 2.75 4ts1A1 ASP 260 HB3 -0.04 0.06 0.08 -0.04 2.70 2.75 4ts1A1 ARG 261 H -0.07 0.02 -0.35 -0.55 8.46 7.51 4ts1A1 ARG 261 HA -0.08 0.14 0.47 -0.75 4.34 4.11 4ts1A1 ARG 261 HB2 -0.07 -0.10 0.06 -0.04 1.90 1.74 4ts1A1 ARG 261 HB3 -0.07 0.03 0.03 -0.04 1.80 1.75 4ts1A1 ARG 261 HG2 -0.05 0.07 0.04 -0.04 1.67 1.69 4ts1A1 ARG 261 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 4ts1A1 ARG 261 HD2 -0.04 0.03 0.01 -0.04 3.22 3.18 4ts1A1 ARG 261 HD3 -0.03 0.06 0.01 -0.04 3.22 3.21 4ts1A1 ASP 262 H -0.16 0.28 -0.06 -0.55 8.40 7.91 4ts1A1 ASP 262 HA -0.38 0.08 0.64 -0.75 4.63 4.21 4ts1A1 ASP 262 HB2 -0.28 0.06 0.21 -0.04 2.71 2.67 4ts1A1 ASP 262 HB3 -1.05 0.04 0.05 -0.04 2.70 1.70 4ts1A1 VAL 263 H -0.18 0.47 -0.20 -0.55 8.24 7.79 4ts1A1 VAL 263 HA -0.07 0.01 0.26 -0.75 4.13 3.58 4ts1A1 VAL 263 HB -0.06 0.10 -0.05 -0.04 2.12 2.08 4ts1A1 VAL 263 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.67 4ts1A1 VAL 263 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.62 4ts1A1 ILE 264 H -0.11 0.26 -0.15 -0.55 8.25 7.70 4ts1A1 ILE 264 HA -0.04 0.11 0.61 -0.75 4.18 4.10 4ts1A1 ILE 264 HB -0.09 0.04 0.04 -0.04 1.89 1.85 4ts1A1 ILE 264 HG12 -0.04 -0.06 -0.07 -0.04 1.49 1.29 4ts1A1 ILE 264 HG13 -0.03 0.04 -0.00 -0.04 1.21 1.18 4ts1A1 ILE 264 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.62 4ts1A1 ILE 264 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 4ts1A1 ARG 265 H -0.19 0.18 -0.07 -0.55 8.46 7.83 4ts1A1 ARG 265 HA -0.37 0.14 0.44 -0.75 4.34 3.79 4ts1A1 ARG 265 HB2 -0.23 0.03 0.17 -0.04 1.90 1.83 4ts1A1 ARG 265 HB3 -0.19 0.04 0.07 -0.04 1.80 1.68 4ts1A1 ARG 265 HG2 -0.68 0.06 0.06 -0.04 1.67 1.07 4ts1A1 ARG 265 HG3 -0.27 0.01 0.06 -0.04 1.67 1.44 4ts1A1 ARG 265 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.19 4ts1A1 ARG 265 HD3 -0.06 0.03 0.01 -0.04 3.22 3.16 4ts1A1 TYR 266 H 0.03 0.36 -0.15 -0.55 8.29 7.98 4ts1A1 TYR 266 HA 0.17 0.03 0.41 -0.75 4.56 4.42 4ts1A1 TYR 266 HB2 0.19 0.09 -0.01 -0.04 3.06 3.28 4ts1A1 TYR 266 HB3 0.52 -0.01 -0.06 -0.04 2.98 3.38 4ts1A1 TYR 266 HD2 0.25 -0.03 -0.13 -0.04 7.15 7.20 4ts1A1 TYR 266 HE2 0.15 0.01 0.02 -0.04 6.85 6.99 4ts1A1 LEU 267 H 0.05 0.30 -0.40 -0.55 8.37 7.77 4ts1A1 LEU 267 HA 0.05 -0.02 0.38 -0.75 4.35 4.01 4ts1A1 LEU 267 HB2 -0.02 0.21 0.13 -0.04 1.64 1.92 4ts1A1 LEU 267 HB3 0.01 -0.07 -0.06 -0.04 1.64 1.48 4ts1A1 LEU 267 HG 0.05 0.16 0.04 -0.04 1.64 1.85 4ts1A1 LEU 267 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 4ts1A1 LEU 267 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 4ts1A1 LYS 268 H -0.21 0.24 -0.49 -0.55 8.42 7.40 4ts1A1 LYS 268 HA -0.29 0.03 0.39 -0.75 4.32 3.69 4ts1A1 LYS 268 HB2 -0.55 0.14 0.23 -0.04 1.87 1.65 4ts1A1 LYS 268 HB3 -0.61 0.08 0.09 -0.04 1.79 1.30 4ts1A1 LYS 268 HG2 -1.27 -0.04 -0.00 -0.04 1.46 0.10 4ts1A1 LYS 268 HG3 -0.37 -0.09 -0.04 -0.04 1.46 0.92 4ts1A1 LYS 268 HD2 -0.35 -0.02 -0.07 -0.04 1.69 1.21 4ts1A1 LYS 268 HD3 -0.60 0.09 0.01 -0.04 1.68 1.15 4ts1A1 LYS 268 HE2 -0.68 -0.03 -0.04 -0.04 2.99 2.19 4ts1A1 LYS 268 HE3 -0.13 -0.09 -0.08 -0.04 2.99 2.66 4ts1A1 TYR 269 H -0.34 0.29 0.02 -0.55 8.29 7.70 4ts1A1 TYR 269 HA -0.39 0.10 0.45 -0.75 4.56 3.97 4ts1A1 TYR 269 HB2 -0.99 -0.07 0.12 -0.04 3.06 2.08 4ts1A1 TYR 269 HB3 -1.23 -0.11 -0.10 -0.04 2.98 1.49 4ts1A1 TYR 269 HD2 -0.38 -0.03 -0.09 -0.04 7.15 6.60 4ts1A1 TYR 269 HE2 -0.13 0.13 -0.02 -0.04 6.85 6.79 4ts1A1 PHE 270 H -0.08 0.54 -0.11 -0.55 8.34 8.14 4ts1A1 PHE 270 HA -0.04 0.18 0.89 -0.75 4.62 4.90 4ts1A1 PHE 270 HB2 -0.16 0.11 0.02 -0.04 3.15 3.07 4ts1A1 PHE 270 HB3 -0.19 -0.07 0.10 -0.04 3.06 2.86 4ts1A1 PHE 270 HD2 0.07 0.05 -0.04 -0.04 7.28 7.32 4ts1A1 PHE 270 HE2 -0.31 -0.10 -0.04 -0.04 7.38 6.89 4ts1A1 PHE 270 HZ -0.40 -0.04 -0.02 -0.04 7.32 6.81 4ts1A1 THR 271 H -0.09 0.44 -0.17 -0.55 8.28 7.91 4ts1A1 THR 271 HA 0.09 0.20 0.94 -0.75 4.39 4.87 4ts1A1 THR 271 HB 0.07 -0.14 0.09 -0.04 4.32 4.30 4ts1A1 THR 271 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 4ts1A1 PHE 272 H 0.25 0.10 0.09 -0.55 8.34 8.23 4ts1A1 PHE 272 HA 0.07 0.25 0.64 -0.75 4.62 4.83 4ts1A1 PHE 272 HB2 0.05 -0.04 0.08 -0.04 3.15 3.20 4ts1A1 PHE 272 HB3 0.05 -0.00 0.16 -0.04 3.06 3.23 4ts1A1 PHE 272 HD2 0.06 -0.05 -0.06 -0.04 7.28 7.19 4ts1A1 PHE 272 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.28 4ts1A1 PHE 272 HZ 0.10 0.09 -0.01 -0.04 7.32 7.46 4ts1A1 LEU 273 H 0.07 0.07 -0.37 -0.55 8.37 7.60 4ts1A1 LEU 273 HA 0.10 0.07 0.46 -0.75 4.35 4.22 4ts1A1 LEU 273 HB2 0.08 0.10 -0.14 -0.04 1.64 1.64 4ts1A1 LEU 273 HB3 0.09 -0.10 -0.06 -0.04 1.64 1.52 4ts1A1 LEU 273 HG 0.08 -0.02 -0.04 -0.04 1.64 1.61 4ts1A1 LEU 273 HD13 0.05 0.00 -0.12 -0.04 0.93 0.82 4ts1A1 LEU 273 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 4ts1A1 SER 274 H 0.07 0.04 0.15 -0.55 8.46 8.17 4ts1A1 SER 274 HA 0.07 0.34 0.63 -0.75 4.49 4.78 4ts1A1 SER 274 HB2 -0.05 0.01 0.11 -0.04 3.95 3.99 4ts1A1 SER 274 HB3 0.02 0.16 0.05 -0.04 3.93 4.12 4ts1A1 LYS 275 H -0.23 0.27 0.15 -0.55 8.42 8.06 4ts1A1 LYS 275 HA -0.29 0.16 0.31 -0.75 4.32 3.75 4ts1A1 LYS 275 HB2 -1.15 0.11 0.16 -0.04 1.87 0.95 4ts1A1 LYS 275 HB3 -0.43 -0.14 0.17 -0.04 1.79 1.34 4ts1A1 LYS 275 HG2 -0.40 -0.01 -0.11 -0.04 1.46 0.89 4ts1A1 LYS 275 HG3 -0.67 0.02 0.02 -0.04 1.46 0.79 4ts1A1 LYS 275 HD2 -2.26 0.06 0.02 -0.04 1.69 -0.52 4ts1A1 LYS 275 HD3 -0.86 -0.00 0.03 -0.04 1.68 0.80 4ts1A1 LYS 275 HE2 -0.46 0.04 0.00 -0.04 2.99 2.54 4ts1A1 LYS 275 HE3 -0.34 -0.01 -0.01 -0.04 2.99 2.58 4ts1A1 GLU 276 H -0.15 0.09 -0.18 -0.55 8.60 7.81 4ts1A1 GLU 276 HA -0.06 0.09 0.27 -0.75 4.29 3.83 4ts1A1 GLU 276 HB2 -0.03 -0.06 0.04 -0.04 2.09 2.00 4ts1A1 GLU 276 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 4ts1A1 GLU 277 H 0.01 -0.02 -0.26 -0.55 8.60 7.79 4ts1A1 GLU 277 HA 0.03 0.02 0.34 -0.75 4.29 3.92 4ts1A1 GLU 277 HB2 0.06 0.04 0.09 -0.04 2.09 2.25 4ts1A1 GLU 277 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 4ts1A1 GLU 277 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 4ts1A1 GLU 277 HG3 0.03 -0.12 0.14 -0.04 2.34 2.35 4ts1A1 ILE 278 H 0.12 1.15 -0.10 -0.55 8.25 8.86 4ts1A1 ILE 278 HA 0.08 -0.06 0.24 -0.75 4.18 3.68 4ts1A1 ILE 278 HB 0.36 0.06 0.00 -0.04 1.89 2.27 4ts1A1 ILE 278 HG12 0.09 -0.05 -0.21 -0.04 1.49 1.27 4ts1A1 ILE 278 HG13 0.16 -0.07 -0.28 -0.04 1.21 0.97 4ts1A1 ILE 278 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 4ts1A1 ILE 278 HD13 0.28 0.01 -0.32 -0.04 0.88 0.81 4ts1A1 GLU 279 H 0.09 0.78 -0.20 -0.55 8.60 8.72 4ts1A1 GLU 279 HA 0.07 -0.02 0.36 -0.75 4.29 3.94 4ts1A1 GLU 279 HB2 0.02 0.14 0.15 -0.04 2.09 2.35 4ts1A1 GLU 279 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 4ts1A1 GLU 279 HG2 0.10 -0.05 0.01 -0.04 2.34 2.36 4ts1A1 GLU 279 HG3 0.09 0.30 0.01 -0.04 2.34 2.70 4ts1A1 ALA 280 H 0.03 0.54 -0.08 -0.55 8.40 8.35 4ts1A1 ALA 280 HA 0.01 -0.00 0.39 -0.75 4.34 3.99 4ts1A1 ALA 280 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 4ts1A1 LEU 281 H 0.03 0.54 -0.07 -0.55 8.37 8.32 4ts1A1 LEU 281 HA 0.02 -0.05 0.34 -0.75 4.35 3.90 4ts1A1 LEU 281 HB2 0.03 0.20 0.08 -0.04 1.64 1.91 4ts1A1 LEU 281 HB3 0.02 -0.10 0.01 -0.04 1.64 1.53 4ts1A1 LEU 281 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 4ts1A1 LEU 281 HD13 0.03 0.02 -0.03 -0.04 0.93 0.92 4ts1A1 LEU 281 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 4ts1A1 GLU 282 H 0.02 0.45 -0.49 -0.55 8.60 8.04 4ts1A1 GLU 282 HA 0.00 -0.03 0.49 -0.75 4.29 3.99 4ts1A1 GLU 282 HB2 0.02 0.11 0.11 -0.04 2.09 2.30 4ts1A1 GLU 282 HB3 0.02 0.31 0.24 -0.04 1.99 2.52 4ts1A1 GLU 282 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 4ts1A1 GLU 282 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.25 4ts1A1 GLN 283 H 0.01 0.66 0.13 -0.55 8.47 8.73 4ts1A1 GLN 283 HA 0.00 -0.00 0.45 -0.75 4.36 4.05 4ts1A1 GLU 284 H 0.01 0.58 -0.06 -0.55 8.60 8.59 4ts1A1 GLU 284 HA 0.01 0.02 0.26 -0.75 4.29 3.83 4ts1A1 GLU 284 HB2 0.01 0.01 0.06 -0.04 2.09 2.12 4ts1A1 GLU 284 HB3 0.01 0.03 -0.22 -0.04 1.99 1.76 4ts1A1 GLU 284 HG2 0.01 -0.08 -0.03 -0.04 2.34 2.19 4ts1A1 GLU 284 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 4ts1A1 LEU 285 H 0.00 0.37 -0.51 -0.55 8.37 7.68 4ts1A1 LEU 285 HA -0.00 -0.04 0.44 -0.75 4.35 3.99 4ts1A1 LEU 285 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.68 4ts1A1 LEU 285 HB3 -0.01 0.16 0.15 -0.04 1.64 1.90 4ts1A1 LEU 285 HG -0.02 0.02 0.04 -0.04 1.64 1.64 4ts1A1 LEU 285 HD13 -0.01 -0.05 0.07 -0.04 0.93 0.90 4ts1A1 LEU 285 HD23 -0.03 0.00 0.00 -0.04 0.89 0.83 4ts1A1 ARG 286 H -0.00 0.46 -0.04 -0.55 8.46 8.32 4ts1A1 ARG 286 HA -0.01 0.06 0.65 -0.75 4.34 4.29 4ts1A1 GLU 287 H -0.00 0.58 0.09 -0.55 8.60 8.72 4ts1A1 GLU 287 HA -0.00 0.03 0.43 -0.75 4.29 4.00 4ts1A1 GLU 287 HB2 0.00 0.04 -0.00 -0.04 2.09 2.09 4ts1A1 GLU 287 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 4ts1A1 ALA 288 H -0.00 0.23 -0.34 -0.55 8.40 7.74 4ts1A1 ALA 288 HA -0.00 0.05 0.44 -0.75 4.34 4.07 4ts1A1 ALA 288 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 4ts1A1 PRO 289 HA -0.00 -0.02 0.51 -0.51 4.44 4.42 4ts1A1 PRO 289 HB2 -0.01 -0.05 0.14 -0.04 2.28 2.32 4ts1A1 PRO 289 HB3 -0.01 0.30 0.25 -0.04 2.02 2.52 4ts1A1 PRO 289 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 4ts1A1 PRO 289 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 4ts1A1 PRO 289 HD2 -0.00 0.11 0.02 -0.04 3.68 3.77 4ts1A1 PRO 289 HD3 -0.00 0.28 -0.23 -0.04 3.65 3.65 4ts1A1 GLU 290 H 0.00 0.13 -0.38 -0.55 8.60 7.80 4ts1A1 GLU 290 HA -0.00 0.21 0.81 -0.75 4.29 4.56 4ts1A1 LYS 291 H 0.00 0.28 -0.07 -0.55 8.42 8.08 4ts1A1 LYS 291 HA 0.01 0.13 0.43 -0.75 4.32 4.14 4ts1A1 ARG 292 H 0.00 0.08 -0.57 -0.55 8.46 7.43 4ts1A1 ARG 292 HA -0.00 0.01 0.18 -0.75 4.34 3.78 4ts1A1 ARG 292 HB2 0.01 0.22 -0.31 -0.04 1.90 1.78 4ts1A1 ARG 292 HB3 0.00 -0.06 0.18 -0.04 1.80 1.88 4ts1A1 ALA 293 H 0.01 0.08 -0.32 -0.55 8.40 7.62 4ts1A1 ALA 293 HA 0.02 0.13 0.25 -0.75 4.34 3.99 4ts1A1 ALA 293 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 4ts1A1 ALA 294 H 0.01 0.15 -0.10 -0.55 8.40 7.92 4ts1A1 ALA 294 HA 0.02 0.01 0.25 -0.75 4.34 3.87 4ts1A1 ALA 294 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 4ts1A1 GLN 295 H 0.00 0.12 -0.19 -0.55 8.47 7.86 4ts1A1 GLN 295 HA 0.03 -0.02 0.38 -0.75 4.36 4.00 4ts1A1 GLN 295 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 4ts1A1 GLN 295 HB3 -0.02 0.10 0.15 -0.04 2.02 2.21 4ts1A1 GLN 295 HG2 -0.03 0.18 0.01 -0.04 2.40 2.52 4ts1A1 GLN 295 HG3 0.01 -0.16 -0.00 -0.04 2.39 2.19 4ts1A1 GLN 295 HE21 -0.04 -0.21 -0.02 -0.04 6.97 6.66 4ts1A1 GLN 295 HE22 -0.05 0.69 -0.13 -0.04 7.69 8.16 4ts1A1 LYS 296 H 0.02 0.64 -0.22 -0.55 8.42 8.30 4ts1A1 LYS 296 HA 0.01 0.00 0.46 -0.75 4.32 4.03 4ts1A1 LYS 296 HB2 0.04 0.33 0.22 -0.04 1.87 2.42 4ts1A1 LYS 296 HB3 0.07 -0.09 -0.04 -0.04 1.79 1.69 4ts1A1 THR 297 H 0.03 0.38 -0.07 -0.55 8.28 8.08 4ts1A1 THR 297 HA 0.06 0.04 0.44 -0.75 4.39 4.16 4ts1A1 THR 297 HB 0.03 0.10 0.07 -0.04 4.32 4.48 4ts1A1 THR 297 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.05 4ts1A1 LEU 298 H 0.02 0.59 -0.09 -0.55 8.37 8.35 4ts1A1 LEU 298 HA -0.05 0.01 0.36 -0.75 4.35 3.92 4ts1A1 LEU 298 HB2 0.04 0.01 0.01 -0.04 1.64 1.66 4ts1A1 LEU 298 HB3 0.04 0.13 0.14 -0.04 1.64 1.91 4ts1A1 LEU 298 HG 0.03 0.00 -0.18 -0.04 1.64 1.45 4ts1A1 LEU 298 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.57 4ts1A1 LEU 298 HD23 0.34 0.02 -0.06 -0.04 0.89 1.15 4ts1A1 ALA 299 H -0.02 0.71 -0.10 -0.55 8.40 8.44 4ts1A1 ALA 299 HA -0.06 -0.06 0.30 -0.75 4.34 3.76 4ts1A1 ALA 299 HB3 -0.31 0.01 0.02 -0.04 1.41 1.09 4ts1A1 GLU 300 H 0.07 0.53 -0.41 -0.55 8.60 8.24 4ts1A1 GLU 300 HA 0.27 -0.02 0.36 -0.75 4.29 4.15 4ts1A1 GLU 300 HB2 0.10 0.04 0.21 -0.04 2.09 2.40 4ts1A1 GLU 300 HB3 0.11 -0.10 -0.04 -0.04 1.99 1.91 4ts1A1 GLU 300 HG2 0.21 -0.07 0.02 -0.04 2.34 2.45 4ts1A1 GLU 300 HG3 0.24 0.19 0.07 -0.04 2.34 2.80 4ts1A1 GLU 301 H 0.03 1.12 0.04 -0.55 8.60 9.25 4ts1A1 GLU 301 HA 0.07 -0.04 0.52 -0.75 4.29 4.08 4ts1A1 GLU 301 HB2 -0.01 0.09 0.22 -0.04 2.09 2.35 4ts1A1 GLU 301 HB3 0.06 -0.08 0.04 -0.04 1.99 1.98 4ts1A1 GLU 301 HG2 0.05 0.16 0.01 -0.04 2.34 2.52 4ts1A1 GLU 301 HG3 0.06 -0.11 -0.04 -0.04 2.34 2.21 4ts1A1 VAL 302 H -0.19 0.80 0.04 -0.55 8.24 8.34 4ts1A1 VAL 302 HA -0.02 0.07 0.38 -0.75 4.13 3.81 4ts1A1 VAL 302 HB -1.00 0.01 -0.07 -0.04 2.12 1.02 4ts1A1 VAL 302 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.76 4ts1A1 VAL 302 HG23 -0.80 0.08 -0.02 -0.04 0.95 0.17 4ts1A1 THR 303 H 0.12 0.47 -0.48 -0.55 8.28 7.84 4ts1A1 THR 303 HA 0.43 0.02 0.36 -0.75 4.39 4.44 4ts1A1 THR 303 HB 0.32 0.04 0.03 -0.04 4.32 4.67 4ts1A1 THR 303 HG23 0.35 -0.03 -0.13 -0.04 1.22 1.36 4ts1A1 LYS 304 H 0.13 0.62 -0.08 -0.55 8.42 8.54 4ts1A1 LYS 304 HA 0.08 0.00 0.29 -0.75 4.32 3.93 4ts1A1 LYS 304 HB2 0.06 0.14 0.12 -0.04 1.87 2.15 4ts1A1 LYS 304 HB3 0.05 -0.12 -0.04 -0.04 1.79 1.64 4ts1A1 LYS 304 HG2 0.07 -0.13 0.00 -0.04 1.46 1.36 4ts1A1 LYS 304 HG3 0.09 0.44 0.13 -0.04 1.46 2.07 4ts1A1 LYS 304 HD2 0.05 0.02 -0.00 -0.04 1.69 1.71 4ts1A1 LYS 304 HD3 0.04 -0.09 -0.01 -0.04 1.68 1.58 4ts1A1 LYS 304 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.96 4ts1A1 LYS 304 HE3 0.06 0.01 -0.07 -0.04 2.99 2.96 4ts1A1 LEU 305 H 0.08 0.56 -0.07 -0.55 8.37 8.39 4ts1A1 LEU 305 HA 0.01 0.01 0.30 -0.75 4.35 3.93 4ts1A1 LEU 305 HB2 0.16 0.05 0.10 -0.04 1.64 1.91 4ts1A1 LEU 305 HB3 0.21 0.00 -0.06 -0.04 1.64 1.75 4ts1A1 LEU 305 HG 0.12 -0.01 0.07 -0.04 1.64 1.78 4ts1A1 LEU 305 HD13 0.36 -0.03 -0.02 -0.04 0.93 1.20 4ts1A1 LEU 305 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 4ts1A1 VAL 306 H 0.03 0.44 -0.28 -0.55 8.24 7.88 4ts1A1 VAL 306 HA -0.10 0.08 0.55 -0.75 4.13 3.90 4ts1A1 VAL 306 HB -0.44 0.05 0.13 -0.04 2.12 1.82 4ts1A1 VAL 306 HG13 -0.67 -0.03 -0.07 -0.04 0.97 0.15 4ts1A1 VAL 306 HG23 0.29 0.01 -0.01 -0.04 0.95 1.20 4ts1A1 HIS 307 H -0.07 0.61 0.02 -0.55 8.41 8.42 4ts1A1 HIS 307 HA -0.07 0.23 1.08 -0.75 4.63 5.11 4ts1A1 HIS 307 HB2 -0.01 0.06 0.08 -0.04 3.26 3.35 4ts1A1 HIS 307 HB3 -0.03 -0.13 0.17 -0.04 3.20 3.17 4ts1A1 HIS 307 HD2 -0.24 0.00 0.00 -0.04 6.97 6.69 4ts1A1 HIS 307 HE1 -0.09 -0.08 -0.28 -0.04 7.75 7.26 4ts1A1 GLY 308 H 0.03 0.77 0.18 -0.55 8.43 8.86 4ts1A1 GLY 308 HA2 0.01 0.11 0.41 -0.51 4.01 4.02 4ts1A1 GLY 308 HA3 0.02 0.09 0.73 -0.51 4.01 4.34 4ts1A1 GLU 309 H 0.02 0.21 0.18 -0.55 8.60 8.47 4ts1A1 GLU 309 HA 0.05 0.12 0.44 -0.75 4.29 4.15 4ts1A1 GLU 309 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 4ts1A1 GLU 309 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 4ts1A1 GLU 309 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 4ts1A1 GLU 309 HG3 0.02 -0.01 0.12 -0.04 2.34 2.43 4ts1A1 GLU 310 H 0.02 0.15 -0.10 -0.55 8.60 8.13 4ts1A1 GLU 310 HA 0.02 0.10 0.42 -0.75 4.29 4.07 4ts1A1 GLU 310 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 4ts1A1 GLU 310 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 4ts1A1 ALA 311 H 0.04 0.23 -0.27 -0.55 8.40 7.85 4ts1A1 ALA 311 HA 0.03 0.01 0.42 -0.75 4.34 4.05 4ts1A1 ALA 311 HB3 0.05 0.09 -0.04 -0.04 1.41 1.47 4ts1A1 LEU 312 H 0.07 0.35 -0.26 -0.55 8.37 7.98 4ts1A1 LEU 312 HA 0.09 0.02 0.36 -0.75 4.35 4.06 4ts1A1 LEU 312 HB2 0.12 0.02 -0.01 -0.04 1.64 1.73 4ts1A1 LEU 312 HB3 0.06 0.07 0.16 -0.04 1.64 1.90 4ts1A1 LEU 312 HG 0.04 0.02 -0.32 -0.04 1.64 1.34 4ts1A1 LEU 312 HD13 0.13 -0.01 0.01 -0.04 0.93 1.02 4ts1A1 LEU 312 HD23 0.08 0.01 0.00 -0.04 0.89 0.94 4ts1A1 ARG 313 H 0.03 0.61 -0.31 -0.55 8.46 8.24 4ts1A1 ARG 313 HA -0.01 0.01 0.29 -0.75 4.34 3.88 4ts1A1 GLN 314 H 0.02 0.44 -0.10 -0.55 8.47 8.29 4ts1A1 GLN 314 HA 0.01 0.00 0.37 -0.75 4.36 3.99 4ts1A1 GLN 314 HB2 0.06 0.05 0.19 -0.04 2.15 2.40 4ts1A1 GLN 314 HB3 0.13 -0.07 0.03 -0.04 2.02 2.06 4ts1A1 ALA 315 H 0.05 0.88 -0.06 -0.55 8.40 8.72 4ts1A1 ALA 315 HA 0.24 -0.13 0.34 -0.75 4.34 4.04 4ts1A1 ALA 315 HB3 0.08 -0.03 -0.10 -0.04 1.41 1.32 4ts1A1 ILE 316 H -0.16 0.77 -0.22 -0.55 8.25 8.09 4ts1A1 ILE 316 HA -0.31 -0.04 0.37 -0.75 4.18 3.45 4ts1A1 ILE 316 HB -0.10 0.27 0.15 -0.04 1.89 2.17 4ts1A1 ILE 316 HG12 -0.08 -0.03 0.02 -0.04 1.49 1.36 4ts1A1 ILE 316 HG13 -0.48 -0.07 -0.00 -0.04 1.21 0.62 4ts1A1 ILE 316 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.68 4ts1A1 ILE 316 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.77 4ts1A1 ARG 317 H -0.07 0.22 -0.47 -0.55 8.46 7.59 4ts1A1 ARG 317 HA -0.13 0.08 0.57 -0.75 4.34 4.10 4ts1A1 TYR 318 H -0.07 0.34 0.11 -0.55 8.29 8.12 4ts1A1 TYR 318 HA -0.11 0.07 0.50 -0.75 4.56 4.26 4ts1A1 TYR 318 HB2 -0.36 -0.01 -0.00 -0.04 3.06 2.64 4ts1A1 TYR 318 HB3 -0.42 -0.05 0.02 -0.04 2.98 2.49 4ts1A1 TYR 318 HD2 -0.10 0.04 0.04 -0.04 7.15 7.09 4ts1A1 TYR 318 HE2 -0.05 -0.02 -0.00 -0.04 6.85 6.74 4ts1A1 ALA 319 H 0.06 0.33 -0.64 -0.55 8.40 7.61 4ts1A1 ALA 319 HA 0.53 0.02 0.29 -0.75 4.34 4.43 4ts1A1 ALA 319 HB3 0.47 0.02 0.01 -0.04 1.41 1.87