============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 9 1.040 -38.681 17.449 1.082 -99.200 -91.000 TRP6 9 1.020 -38.416 19.241 -0.419 -99.200 -91.000 TYR 34 0.840 -11.674 19.734 3.159 -99.200 -91.000 PHE 37 1.000 -15.304 21.541 -5.433 -99.200 -91.000 HIS 45 0.900 -18.065 17.147 -14.846 -99.200 -91.000 HIS 48 0.900 -16.624 18.902 -11.070 -99.200 -91.000 PHE 58 1.000 -23.715 21.710 5.203 -99.200 -91.000 HIS 63 0.900 -23.441 26.094 9.843 -99.200 -91.000 TRP 97 1.040 -6.399 21.986 -17.167 -99.200 -91.000 TRP6 97 1.020 -6.169 19.634 -17.161 -99.200 -91.000 PHE 108 1.000 -21.276 27.775 -9.287 -99.200 -91.000 PHE 111 1.000 -15.129 34.240 -2.197 -99.200 -91.000 TYR 124 0.840 2.437 22.517 -5.453 -99.200 -91.000 TRP 126 1.040 -2.158 21.327 2.970 -99.200 -91.000 TRP6 126 1.020 -3.663 23.081 2.500 -99.200 -91.000 PHE 135 1.000 2.338 11.088 2.644 -99.200 -91.000 HIS 142 0.900 -0.567 8.884 13.263 -99.200 -91.000 PHE 143 1.000 -4.252 6.953 7.664 -99.200 -91.000 TYR 147 0.840 -8.641 2.946 7.743 -99.200 -91.000 PHE 164 1.000 3.448 3.713 -2.423 -99.200 -91.000 PHE 167 1.000 -2.685 1.118 -0.843 -99.200 -91.000 TYR 169 0.840 -6.577 11.599 -4.179 -99.200 -91.000 TYR 175 0.840 -0.473 16.856 5.756 -99.200 -91.000 PHE 177 1.000 -12.118 16.449 7.911 -99.200 -91.000 TYR 181 0.840 -9.856 19.151 14.115 -99.200 -91.000 TRP 196 1.040 -18.070 6.306 4.190 -99.200 -91.000 TRP6 196 1.020 -19.229 7.887 5.491 -99.200 -91.000 PHE 214 1.000 -19.643 15.751 13.922 -99.200 -91.000 PHE 229 1.000 -26.847 15.172 -13.639 -99.200 -91.000 TRP 238 1.040 -17.102 20.702 -20.806 -99.200 -91.000 TRP6 238 1.020 -15.532 19.575 -19.457 -99.200 -91.000 TYR 247 0.840 -29.601 27.008 -27.885 -99.200 -91.000 PHE 249 1.000 -25.707 25.146 -17.093 -99.200 -91.000 TYR 250 0.840 -33.348 27.795 -21.412 -99.200 -91.000 PHE 252 1.000 -28.138 18.246 -18.822 -99.200 -91.000 TRP 253 1.040 -29.435 22.487 -16.399 -99.200 -91.000 TRP6 253 1.020 -29.245 20.775 -14.804 -99.200 -91.000 TYR 264 0.840 -32.098 15.397 -12.681 -99.200 -91.000 TYR 267 0.840 -30.681 15.216 -5.998 -99.200 -91.000 PHE 268 1.000 -28.481 19.203 -9.996 -99.200 -91.000 PHE 270 1.000 -29.326 27.448 -3.441 -99.200 -91.000 HIS 305 0.900 -23.365 29.395 -18.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ts1A1 ASP 2 H -0.01 0.20 0.12 -0.55 8.40 8.16 2ts1A1 ASP 2 HA -0.02 0.14 0.70 -0.75 4.63 4.70 2ts1A1 ASP 2 HB2 -0.02 0.03 0.07 -0.04 2.71 2.75 2ts1A1 ASP 2 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 2ts1A1 LEU 3 H -0.02 0.20 0.05 -0.55 8.37 8.05 2ts1A1 LEU 3 HA -0.07 0.09 0.37 -0.75 4.35 4.00 2ts1A1 LEU 3 HB2 -0.04 0.09 0.11 -0.04 1.64 1.75 2ts1A1 LEU 3 HB3 -0.06 0.04 0.11 -0.04 1.64 1.68 2ts1A1 LEU 3 HG -0.40 -0.08 -0.30 -0.04 1.64 0.82 2ts1A1 LEU 3 HD13 -0.24 0.01 -0.13 -0.04 0.93 0.54 2ts1A1 LEU 3 HD23 -0.33 0.03 -0.04 -0.04 0.89 0.51 2ts1A1 LEU 4 H -0.06 0.29 -0.28 -0.55 8.37 7.77 2ts1A1 LEU 4 HA -0.10 0.04 0.24 -0.75 4.35 3.77 2ts1A1 LEU 4 HB2 -0.04 0.08 0.00 -0.04 1.64 1.64 2ts1A1 LEU 4 HB3 -0.03 0.10 -0.06 -0.04 1.64 1.61 2ts1A1 LEU 4 HG -0.01 -0.04 -0.09 -0.04 1.64 1.45 2ts1A1 LEU 4 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 2ts1A1 LEU 4 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2ts1A1 ALA 5 H -0.02 0.37 -0.48 -0.55 8.40 7.72 2ts1A1 ALA 5 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 2ts1A1 ALA 5 HB3 -0.00 0.06 0.14 -0.04 1.41 1.57 2ts1A1 GLU 6 H -0.01 0.58 -0.27 -0.55 8.60 8.35 2ts1A1 GLU 6 HA 0.11 0.00 0.50 -0.75 4.29 4.15 2ts1A1 GLU 6 HB2 0.00 -0.06 0.09 -0.04 2.09 2.09 2ts1A1 GLU 6 HB3 -0.01 0.18 0.19 -0.04 1.99 2.31 2ts1A1 GLU 6 HG2 0.08 0.02 -0.36 -0.04 2.34 2.04 2ts1A1 GLU 6 HG3 0.18 -0.09 0.03 -0.04 2.34 2.42 2ts1A1 LEU 7 H -0.04 0.52 -0.10 -0.55 8.37 8.21 2ts1A1 LEU 7 HA -0.05 0.10 0.32 -0.75 4.35 3.96 2ts1A1 LEU 7 HB2 -0.07 0.09 -0.01 -0.04 1.64 1.60 2ts1A1 LEU 7 HB3 -0.08 -0.07 -0.11 -0.04 1.64 1.33 2ts1A1 LEU 7 HG -0.19 0.23 -0.07 -0.04 1.64 1.56 2ts1A1 LEU 7 HD13 -0.38 -0.01 -0.15 -0.04 0.93 0.34 2ts1A1 LEU 7 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.63 2ts1A1 GLN 8 H 0.02 0.34 -0.47 -0.55 8.47 7.81 2ts1A1 GLN 8 HA -0.01 -0.03 0.48 -0.75 4.36 4.04 2ts1A1 GLN 8 HB2 0.01 0.21 0.18 -0.04 2.15 2.51 2ts1A1 GLN 8 HB3 0.06 0.08 0.13 -0.04 2.02 2.24 2ts1A1 GLN 8 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 2ts1A1 GLN 8 HG3 0.00 -0.01 0.07 -0.04 2.39 2.41 2ts1A1 GLN 8 HE21 0.00 -0.08 -0.07 -0.04 6.97 6.78 2ts1A1 GLN 8 HE22 0.00 0.07 -0.06 -0.04 7.69 7.67 2ts1A1 TRP 9 H 0.22 0.58 -0.08 -0.55 7.97 8.15 2ts1A1 TRP 9 HA -0.02 -0.03 0.30 -0.75 4.62 4.12 2ts1A1 TRP 9 HB2 -0.03 -0.02 0.15 -0.04 3.23 3.29 2ts1A1 TRP 9 HB3 -0.04 0.15 0.18 -0.04 3.23 3.49 2ts1A1 TRP 9 HD1 -0.02 -0.02 0.05 -0.04 7.22 7.19 2ts1A1 TRP 9 HE1 -0.02 -0.04 -0.01 -0.04 10.20 10.09 2ts1A1 TRP 9 HE3 -0.04 0.14 -0.06 -0.04 7.59 7.59 2ts1A1 TRP 9 HZ2 -0.02 -0.03 -0.02 -0.04 7.44 7.33 2ts1A1 TRP 9 HZ3 -0.04 0.10 -0.09 -0.04 7.13 7.07 2ts1A1 TRP 9 HH2 -0.02 -0.04 -0.02 -0.04 7.19 7.07 2ts1A1 ARG 10 H 0.06 0.42 -0.41 -0.55 8.46 7.98 2ts1A1 ARG 10 HA -0.65 -0.01 0.52 -0.75 4.34 3.44 2ts1A1 ARG 10 HB2 -0.06 -0.03 0.09 -0.04 1.90 1.86 2ts1A1 ARG 10 HB3 -0.11 0.01 -0.14 -0.04 1.80 1.52 2ts1A1 ARG 10 HG2 -0.04 -0.09 0.04 -0.04 1.67 1.55 2ts1A1 ARG 10 HG3 0.32 0.07 0.02 -0.04 1.67 2.04 2ts1A1 ARG 10 HD2 -0.01 -0.13 -0.11 -0.04 3.22 2.93 2ts1A1 ARG 10 HD3 -0.08 0.29 0.06 -0.04 3.22 3.44 2ts1A1 GLY 11 H -0.10 0.43 -0.25 -0.55 8.43 7.97 2ts1A1 GLY 11 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 2ts1A1 GLY 11 HA3 0.03 0.04 0.60 -0.51 4.01 4.18 2ts1A1 LEU 12 H -0.14 0.66 0.08 -0.55 8.37 8.43 2ts1A1 LEU 12 HA -0.36 0.11 0.70 -0.75 4.35 4.05 2ts1A1 LEU 12 HB2 -0.15 -0.02 0.05 -0.04 1.64 1.48 2ts1A1 LEU 12 HB3 -0.19 -0.07 0.09 -0.04 1.64 1.43 2ts1A1 LEU 12 HG -0.26 0.03 -0.30 -0.04 1.64 1.07 2ts1A1 LEU 12 HD13 -0.19 0.03 0.00 -0.04 0.93 0.73 2ts1A1 LEU 12 HD23 -0.66 -0.00 -0.04 -0.04 0.89 0.14 2ts1A1 VAL 13 H -0.09 0.16 -0.29 -0.55 8.24 7.48 2ts1A1 VAL 13 HA -0.03 0.21 0.86 -0.75 4.13 4.42 2ts1A1 VAL 13 HB -0.03 0.01 0.03 -0.04 2.12 2.09 2ts1A1 VAL 13 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 2ts1A1 VAL 13 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.62 2ts1A1 ASN 14 H -0.04 0.97 0.32 -0.55 8.53 9.23 2ts1A1 ASN 14 HA -0.08 0.14 0.60 -0.75 4.76 4.67 2ts1A1 ASN 14 HB2 -0.07 -0.06 -0.54 -0.04 2.88 2.17 2ts1A1 ASN 14 HB3 -0.06 -0.13 -0.17 -0.04 2.79 2.39 2ts1A1 ASN 14 HD21 -0.12 -0.00 -0.05 -0.04 7.03 6.82 2ts1A1 ASN 14 HD22 -0.11 -0.03 -0.10 -0.04 7.74 7.46 2ts1A1 GLN 15 H -0.05 0.20 0.24 -0.55 8.47 8.32 2ts1A1 GLN 15 HA -0.17 0.21 0.71 -0.75 4.36 4.35 2ts1A1 GLN 15 HB2 -0.59 -0.11 -0.07 -0.04 2.15 1.34 2ts1A1 GLN 15 HB3 -1.01 0.01 -0.04 -0.04 2.02 0.95 2ts1A1 GLN 15 HG2 -0.45 0.09 0.01 -0.04 2.40 2.00 2ts1A1 GLN 15 HG3 -0.36 -0.00 -0.46 -0.04 2.39 1.52 2ts1A1 GLN 15 HE21 -1.22 -0.03 -0.04 -0.04 6.97 5.64 2ts1A1 GLN 15 HE22 -0.79 0.06 -0.02 -0.04 7.69 6.91 2ts1A1 THR 16 H -0.03 0.31 0.14 -0.55 8.28 8.16 2ts1A1 THR 16 HA 0.34 0.34 0.83 -0.75 4.39 5.15 2ts1A1 THR 16 HB 0.09 0.08 -0.33 -0.04 4.32 4.12 2ts1A1 THR 16 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 2ts1A1 THR 17 H 0.37 0.53 0.29 -0.55 8.28 8.93 2ts1A1 THR 17 HA 0.47 0.09 0.62 -0.75 4.39 4.81 2ts1A1 THR 17 HB 0.11 0.09 0.11 -0.04 4.32 4.60 2ts1A1 THR 17 HG23 -0.14 0.01 0.01 -0.04 1.22 1.07 2ts1A1 ASP 18 H 0.26 0.11 -0.34 -0.55 8.40 7.88 2ts1A1 ASP 18 HA 0.14 0.06 0.45 -0.75 4.63 4.53 2ts1A1 ASP 18 HB2 0.17 0.26 0.19 -0.04 2.71 3.29 2ts1A1 ASP 18 HB3 0.35 0.04 -0.09 -0.04 2.70 2.96 2ts1A1 GLU 19 H 0.08 0.26 0.07 -0.55 8.60 8.47 2ts1A1 GLU 19 HA 0.01 0.11 0.43 -0.75 4.29 4.09 2ts1A1 GLU 19 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 2ts1A1 GLU 19 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 2ts1A1 GLU 19 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.19 2ts1A1 GLU 19 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 2ts1A1 ASP 20 H 0.03 0.12 -0.02 -0.55 8.40 7.99 2ts1A1 ASP 20 HA -0.01 0.12 0.46 -0.75 4.63 4.44 2ts1A1 GLY 21 H 0.06 0.04 -0.32 -0.55 8.43 7.66 2ts1A1 GLY 21 HA2 0.06 0.10 0.42 -0.51 4.01 4.08 2ts1A1 GLY 21 HA3 0.21 0.10 0.22 -0.51 4.01 4.04 2ts1A1 LEU 22 H -0.30 0.32 -0.22 -0.55 8.37 7.63 2ts1A1 LEU 22 HA -1.10 0.12 0.44 -0.75 4.35 3.06 2ts1A1 LEU 22 HB2 -0.73 -0.02 0.05 -0.04 1.64 0.90 2ts1A1 LEU 22 HB3 -0.22 0.02 0.12 -0.04 1.64 1.51 2ts1A1 LEU 22 HG -0.13 0.01 -0.30 -0.04 1.64 1.18 2ts1A1 LEU 22 HD13 -0.26 0.00 -0.03 -0.04 0.93 0.60 2ts1A1 LEU 22 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 2ts1A1 ARG 23 H -0.12 0.69 0.02 -0.55 8.46 8.50 2ts1A1 ARG 23 HA -0.06 0.06 0.41 -0.75 4.34 4.00 2ts1A1 ARG 23 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 2ts1A1 ARG 23 HB3 -0.04 -0.01 0.17 -0.04 1.80 1.88 2ts1A1 ARG 23 HG2 -0.02 0.03 -0.29 -0.04 1.67 1.35 2ts1A1 ARG 23 HG3 -0.02 0.08 -0.02 -0.04 1.67 1.67 2ts1A1 ARG 23 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2ts1A1 ARG 23 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 2ts1A1 LYS 24 H -0.06 0.41 -0.27 -0.55 8.42 7.94 2ts1A1 LYS 24 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 2ts1A1 LYS 24 HB2 -0.00 0.06 0.16 -0.04 1.87 2.04 2ts1A1 LYS 24 HB3 -0.02 0.18 0.18 -0.04 1.79 2.09 2ts1A1 LYS 24 HG2 0.03 0.04 -0.15 -0.04 1.46 1.34 2ts1A1 LYS 24 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 2ts1A1 LYS 24 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2ts1A1 LYS 24 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2ts1A1 LYS 24 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.92 2ts1A1 LYS 24 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 2ts1A1 LEU 25 H -0.07 0.48 -0.06 -0.55 8.37 8.16 2ts1A1 LEU 25 HA 0.03 -0.00 0.40 -0.75 4.35 4.02 2ts1A1 LEU 25 HB2 0.06 0.02 0.09 -0.04 1.64 1.78 2ts1A1 LEU 25 HB3 -0.14 0.04 0.10 -0.04 1.64 1.60 2ts1A1 LEU 25 HG 0.05 0.01 -0.32 -0.04 1.64 1.35 2ts1A1 LEU 25 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 2ts1A1 LEU 25 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.04 2ts1A1 LEU 26 H -0.06 0.52 -0.25 -0.55 8.37 8.02 2ts1A1 LEU 26 HA 0.03 0.05 0.45 -0.75 4.35 4.12 2ts1A1 LEU 26 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 2ts1A1 LEU 26 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 2ts1A1 LEU 26 HG -0.09 0.16 0.03 -0.04 1.64 1.70 2ts1A1 LEU 26 HD13 0.03 -0.06 -0.11 -0.04 0.93 0.75 2ts1A1 LEU 26 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 2ts1A1 ASN 27 H 0.02 0.50 -0.17 -0.55 8.53 8.33 2ts1A1 ASN 27 HA 0.05 -0.03 0.51 -0.75 4.76 4.53 2ts1A1 ASN 27 HB2 0.01 0.18 0.21 -0.04 2.88 3.25 2ts1A1 ASN 27 HB3 0.02 -0.12 0.07 -0.04 2.79 2.72 2ts1A1 ASN 27 HD21 -0.00 -0.19 0.03 -0.04 7.03 6.83 2ts1A1 ASN 27 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67 2ts1A1 GLU 28 H 0.04 0.28 -0.14 -0.55 8.60 8.24 2ts1A1 GLU 28 HA 0.03 0.13 0.88 -0.75 4.29 4.58 2ts1A1 GLU 28 HB2 0.04 0.05 -0.04 -0.04 2.09 2.09 2ts1A1 GLU 28 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 2ts1A1 GLU 28 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.24 2ts1A1 GLU 28 HG3 0.02 0.09 -0.05 -0.04 2.34 2.37 2ts1A1 GLU 29 H 0.10 0.58 -0.04 -0.55 8.60 8.69 2ts1A1 GLU 29 HA 0.05 0.08 0.68 -0.75 4.29 4.35 2ts1A1 GLU 29 HB2 0.08 0.08 -0.09 -0.04 2.09 2.12 2ts1A1 GLU 29 HB3 0.07 0.09 -0.15 -0.04 1.99 1.95 2ts1A1 GLU 29 HG2 0.04 -0.02 0.00 -0.04 2.34 2.32 2ts1A1 GLU 29 HG3 0.04 -0.01 -0.55 -0.04 2.34 1.79 2ts1A1 ARG 30 H 0.06 0.11 0.11 -0.55 8.46 8.19 2ts1A1 ARG 30 HA 0.09 0.15 0.52 -0.75 4.34 4.34 2ts1A1 VAL 31 H 0.83 0.20 0.18 -0.55 8.24 8.90 2ts1A1 VAL 31 HA 0.10 0.14 0.74 -0.75 4.13 4.35 2ts1A1 VAL 31 HB -0.22 -0.05 0.05 -0.04 2.12 1.86 2ts1A1 VAL 31 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.59 2ts1A1 VAL 31 HG23 0.03 0.07 -0.17 -0.04 0.95 0.84 2ts1A1 THR 32 H 0.06 0.25 0.19 -0.55 8.28 8.23 2ts1A1 THR 32 HA 0.05 0.30 0.87 -0.75 4.39 4.85 2ts1A1 THR 32 HB 0.03 0.02 -0.06 -0.04 4.32 4.27 2ts1A1 THR 32 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 2ts1A1 LEU 33 H 0.01 0.62 0.27 -0.55 8.37 8.72 2ts1A1 LEU 33 HA -0.01 0.27 0.97 -0.75 4.35 4.83 2ts1A1 LEU 33 HB2 -0.30 -0.06 -0.06 -0.04 1.64 1.18 2ts1A1 LEU 33 HB3 -0.26 -0.02 -0.21 -0.04 1.64 1.11 2ts1A1 LEU 33 HG -0.10 -0.06 -0.34 -0.04 1.64 1.10 2ts1A1 LEU 33 HD13 -0.58 -0.01 -0.19 -0.04 0.93 0.11 2ts1A1 LEU 33 HD23 -0.11 0.05 -0.27 -0.04 0.89 0.51 2ts1A1 TYR 34 H -0.12 0.47 0.44 -0.55 8.29 8.53 2ts1A1 TYR 34 HA -0.02 0.25 0.94 -0.75 4.56 4.98 2ts1A1 TYR 34 HB2 0.03 0.05 0.10 -0.04 3.06 3.20 2ts1A1 TYR 34 HB3 -0.02 0.03 -0.19 -0.04 2.98 2.77 2ts1A1 TYR 34 HD2 -0.09 0.08 -0.19 -0.04 7.15 6.91 2ts1A1 TYR 34 HE2 -0.33 -0.05 -0.17 -0.04 6.85 6.26 2ts1A1 CYS 35 H 0.15 0.57 0.37 -0.55 8.50 9.04 2ts1A1 CYS 35 HA -0.47 0.21 0.74 -0.75 4.58 4.30 2ts1A1 CYS 35 HB2 -0.14 0.05 -0.08 -0.04 2.97 2.77 2ts1A1 CYS 35 HB3 0.04 -0.01 0.02 -0.04 2.97 2.97 2ts1A1 GLY 36 H -0.33 0.17 0.20 -0.55 8.43 7.93 2ts1A1 GLY 36 HA2 0.12 0.22 0.91 -0.51 4.01 4.74 2ts1A1 GLY 36 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 2ts1A1 PHE 37 H 0.24 0.82 0.39 -0.55 8.34 9.24 2ts1A1 PHE 37 HA 0.08 0.11 0.77 -0.75 4.62 4.82 2ts1A1 PHE 37 HB2 0.03 -0.02 0.08 -0.04 3.15 3.20 2ts1A1 PHE 37 HB3 -0.05 -0.01 -0.06 -0.04 3.06 2.89 2ts1A1 PHE 37 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 2ts1A1 PHE 37 HE2 0.05 0.03 -0.06 -0.04 7.38 7.37 2ts1A1 PHE 37 HZ 0.02 0.03 -0.18 -0.04 7.32 7.15 2ts1A1 ASP 38 H 0.16 0.21 0.09 -0.55 8.40 8.30 2ts1A1 ASP 38 HA 0.16 0.04 0.73 -0.75 4.63 4.80 2ts1A1 ASP 38 HB2 0.13 0.01 0.08 -0.04 2.71 2.89 2ts1A1 ASP 38 HB3 0.15 0.13 -0.15 -0.04 2.70 2.79 2ts1A1 PRO 39 HA 0.11 0.05 0.53 -0.51 4.44 4.62 2ts1A1 PRO 39 HB2 0.41 0.04 0.05 -0.04 2.28 2.74 2ts1A1 PRO 39 HB3 0.26 0.10 -0.15 -0.04 2.02 2.18 2ts1A1 PRO 39 HG2 0.15 0.06 -0.07 -0.04 2.03 2.13 2ts1A1 PRO 39 HG3 0.14 0.03 -0.04 -0.04 2.03 2.12 2ts1A1 PRO 39 HD2 0.16 0.15 0.10 -0.04 3.68 4.06 2ts1A1 PRO 39 HD3 0.14 -0.05 0.21 -0.04 3.65 3.91 2ts1A1 THR 40 H 0.04 0.18 0.27 -0.55 8.28 8.22 2ts1A1 THR 40 HA 0.24 0.22 0.81 -0.75 4.39 4.91 2ts1A1 THR 40 HB 0.11 0.03 0.13 -0.04 4.32 4.55 2ts1A1 THR 40 HG23 0.12 0.05 -0.11 -0.04 1.22 1.23 2ts1A1 ALA 41 H -0.43 0.20 0.17 -0.55 8.40 7.80 2ts1A1 ALA 41 HA -1.77 0.16 0.37 -0.75 4.34 2.35 2ts1A1 ALA 41 HB3 -0.27 0.05 0.14 -0.04 1.41 1.28 2ts1A1 ASP 42 H -0.93 0.21 0.12 -0.55 8.40 7.25 2ts1A1 ASP 42 HA -0.52 0.15 0.64 -0.75 4.63 4.15 2ts1A1 ASP 42 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 2ts1A1 ASP 42 HB3 -0.19 0.00 0.06 -0.04 2.70 2.53 2ts1A1 SER 43 H -0.32 0.13 -0.39 -0.55 8.46 7.33 2ts1A1 SER 43 HA -0.03 0.05 0.50 -0.75 4.49 4.25 2ts1A1 SER 43 HB2 -0.17 0.12 -0.22 -0.04 3.95 3.63 2ts1A1 SER 43 HB3 -0.30 -0.04 -0.07 -0.04 3.93 3.48 2ts1A1 LEU 44 H 0.06 0.13 0.08 -0.55 8.37 8.09 2ts1A1 LEU 44 HA -0.14 0.09 0.52 -0.75 4.35 4.06 2ts1A1 LEU 44 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 2ts1A1 LEU 44 HB3 -0.15 0.06 0.08 -0.04 1.64 1.59 2ts1A1 LEU 44 HG -0.18 -0.04 -0.03 -0.04 1.64 1.35 2ts1A1 LEU 44 HD13 -0.34 0.03 -0.08 -0.04 0.93 0.50 2ts1A1 LEU 44 HD23 -0.80 -0.01 -0.06 -0.04 0.89 -0.02 2ts1A1 HIS 45 H 0.37 0.16 0.21 -0.55 8.41 8.60 2ts1A1 HIS 45 HA 0.09 0.15 0.73 -0.75 4.63 4.85 2ts1A1 HIS 45 HB2 -0.52 0.14 0.07 -0.04 3.26 2.92 2ts1A1 HIS 45 HB3 -0.62 0.10 -0.18 -0.04 3.20 2.45 2ts1A1 HIS 45 HD2 -0.11 0.10 -0.10 -0.04 6.97 6.82 2ts1A1 HIS 45 HE1 -0.28 0.06 -0.00 -0.04 7.75 7.49 2ts1A1 ILE 46 H 0.04 0.55 0.22 -0.55 8.25 8.51 2ts1A1 ILE 46 HA 0.21 0.10 0.38 -0.75 4.18 4.12 2ts1A1 ILE 46 HB 0.13 0.02 0.10 -0.04 1.89 2.10 2ts1A1 ILE 46 HG12 -0.45 0.04 0.17 -0.04 1.49 1.21 2ts1A1 ILE 46 HG13 -0.32 -0.01 -0.15 -0.04 1.21 0.70 2ts1A1 ILE 46 HG23 0.01 0.07 -0.02 -0.04 0.93 0.96 2ts1A1 ILE 46 HD13 -1.24 0.01 0.02 -0.04 0.88 -0.38 2ts1A1 GLY 47 H 0.53 0.04 -0.44 -0.55 8.43 8.02 2ts1A1 GLY 47 HA2 0.23 0.14 0.43 -0.51 4.01 4.30 2ts1A1 GLY 47 HA3 0.17 0.07 0.25 -0.51 4.01 3.98 2ts1A1 HIS 48 H -0.08 0.41 -0.18 -0.55 8.41 8.01 2ts1A1 HIS 48 HA 0.08 0.14 0.76 -0.75 4.63 4.86 2ts1A1 HIS 48 HB2 -0.04 0.15 0.01 -0.04 3.26 3.33 2ts1A1 HIS 48 HB3 0.16 0.00 0.10 -0.04 3.20 3.42 2ts1A1 HIS 48 HD2 0.20 0.03 0.02 -0.04 6.97 7.17 2ts1A1 HIS 48 HE1 -0.34 0.09 0.03 -0.04 7.75 7.49 2ts1A1 LEU 49 H 0.20 0.26 -0.34 -0.55 8.37 7.95 2ts1A1 LEU 49 HA -0.01 0.07 0.45 -0.75 4.35 4.11 2ts1A1 LEU 49 HB2 0.28 0.17 0.14 -0.04 1.64 2.20 2ts1A1 LEU 49 HB3 0.36 0.09 -0.06 -0.04 1.64 1.99 2ts1A1 LEU 49 HG 0.14 -0.07 -0.07 -0.04 1.64 1.61 2ts1A1 LEU 49 HD13 0.32 0.02 -0.02 -0.04 0.93 1.20 2ts1A1 LEU 49 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.75 2ts1A1 ALA 50 H 0.22 0.14 -0.22 -0.55 8.40 8.00 2ts1A1 ALA 50 HA -0.05 0.23 0.48 -0.75 4.34 4.25 2ts1A1 ALA 50 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 2ts1A1 THR 51 H 0.06 0.10 -0.14 -0.55 8.28 7.75 2ts1A1 THR 51 HA 0.03 0.12 0.50 -0.75 4.39 4.28 2ts1A1 THR 51 HB -0.01 0.02 -0.06 -0.04 4.32 4.22 2ts1A1 THR 51 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2ts1A1 ILE 52 H 0.14 0.38 -0.24 -0.55 8.25 7.98 2ts1A1 ILE 52 HA 0.15 0.00 0.36 -0.75 4.18 3.93 2ts1A1 ILE 52 HB -0.17 0.06 0.14 -0.04 1.89 1.87 2ts1A1 ILE 52 HG12 -0.09 -0.07 -0.02 -0.04 1.49 1.27 2ts1A1 ILE 52 HG13 0.17 0.33 0.11 -0.04 1.21 1.77 2ts1A1 ILE 52 HG23 -0.59 0.01 -0.14 -0.04 0.93 0.18 2ts1A1 ILE 52 HD13 -0.38 -0.03 -0.10 -0.04 0.88 0.32 2ts1A1 LEU 53 H 0.05 0.71 -0.01 -0.55 8.37 8.57 2ts1A1 LEU 53 HA 0.25 0.04 0.50 -0.75 4.35 4.38 2ts1A1 LEU 53 HB2 0.07 0.12 0.12 -0.04 1.64 1.91 2ts1A1 LEU 53 HB3 0.21 0.00 0.01 -0.04 1.64 1.82 2ts1A1 LEU 53 HG 0.06 0.05 0.11 -0.04 1.64 1.82 2ts1A1 LEU 53 HD13 0.26 -0.01 0.01 -0.04 0.93 1.15 2ts1A1 LEU 53 HD23 0.26 -0.02 -0.04 -0.04 0.89 1.05 2ts1A1 THR 54 H 0.06 0.41 -0.39 -0.55 8.28 7.81 2ts1A1 THR 54 HA 0.05 0.04 0.41 -0.75 4.39 4.14 2ts1A1 THR 54 HB 0.08 0.02 0.10 -0.04 4.32 4.48 2ts1A1 THR 54 HG23 0.18 -0.03 -0.08 -0.04 1.22 1.25 2ts1A1 MET 55 H 0.15 0.48 -0.26 -0.55 8.47 8.30 2ts1A1 MET 55 HA 0.18 -0.01 0.29 -0.75 4.52 4.22 2ts1A1 MET 55 HB2 0.15 0.27 0.13 -0.04 2.15 2.66 2ts1A1 MET 55 HB3 0.12 -0.04 -0.09 -0.04 2.03 1.98 2ts1A1 MET 55 HG2 0.06 -0.06 -0.10 -0.04 2.63 2.48 2ts1A1 MET 55 HG3 0.15 0.18 -0.06 -0.04 2.56 2.79 2ts1A1 MET 55 HE3 0.25 -0.01 -0.09 -0.04 2.10 2.21 2ts1A1 ARG 56 H 0.20 0.40 -0.29 -0.55 8.46 8.22 2ts1A1 ARG 56 HA 0.14 -0.00 0.44 -0.75 4.34 4.17 2ts1A1 ARG 56 HB2 0.22 0.06 0.16 -0.04 1.90 2.30 2ts1A1 ARG 56 HB3 0.43 0.27 0.19 -0.04 1.80 2.66 2ts1A1 ARG 56 HG2 -0.01 -0.08 -0.14 -0.04 1.67 1.40 2ts1A1 ARG 56 HG3 0.04 -0.04 0.14 -0.04 1.67 1.76 2ts1A1 ARG 56 HD2 0.07 0.37 0.16 -0.04 3.22 3.78 2ts1A1 ARG 56 HD3 0.19 -0.07 0.06 -0.04 3.22 3.36 2ts1A1 ARG 57 H 0.26 0.49 -0.20 -0.55 8.46 8.47 2ts1A1 ARG 57 HA 0.31 -0.01 0.40 -0.75 4.34 4.28 2ts1A1 ARG 57 HB2 0.03 0.14 0.10 -0.04 1.90 2.13 2ts1A1 ARG 57 HB3 -0.01 -0.09 0.00 -0.04 1.80 1.66 2ts1A1 ARG 57 HG2 -0.12 -0.06 -0.03 -0.04 1.67 1.42 2ts1A1 ARG 57 HG3 0.04 0.34 0.00 -0.04 1.67 2.01 2ts1A1 ARG 57 HD2 -0.13 -0.07 -0.04 -0.04 3.22 2.94 2ts1A1 ARG 57 HD3 -0.19 -0.05 -0.06 -0.04 3.22 2.88 2ts1A1 PHE 58 H 0.32 0.43 -0.33 -0.55 8.34 8.20 2ts1A1 PHE 58 HA 0.14 -0.03 0.37 -0.75 4.62 4.34 2ts1A1 PHE 58 HB2 0.07 0.12 0.08 -0.04 3.15 3.38 2ts1A1 PHE 58 HB3 0.11 -0.02 -0.10 -0.04 3.06 3.00 2ts1A1 PHE 58 HD2 -0.07 0.14 -0.10 -0.04 7.28 7.21 2ts1A1 PHE 58 HE2 -0.08 -0.02 -0.13 -0.04 7.38 7.11 2ts1A1 PHE 58 HZ -0.04 -0.06 -0.14 -0.04 7.32 7.04 2ts1A1 GLN 59 H 0.21 0.51 -0.07 -0.55 8.47 8.58 2ts1A1 GLN 59 HA 0.12 0.35 0.54 -0.75 4.36 4.62 2ts1A1 GLN 59 HB2 0.09 -0.01 0.14 -0.04 2.15 2.33 2ts1A1 GLN 59 HB3 0.07 0.00 0.18 -0.04 2.02 2.23 2ts1A1 GLN 59 HG2 0.01 -0.09 0.06 -0.04 2.40 2.34 2ts1A1 GLN 59 HG3 0.02 0.32 0.23 -0.04 2.39 2.91 2ts1A1 GLN 59 HE21 -0.18 0.14 0.37 -0.04 6.97 7.27 2ts1A1 GLN 59 HE22 -0.07 0.63 0.29 -0.04 7.69 8.50 2ts1A1 GLN 60 H 0.12 0.56 -0.14 -0.55 8.47 8.46 2ts1A1 GLN 60 HA 0.03 0.00 0.46 -0.75 4.36 4.10 2ts1A1 GLN 60 HB2 0.13 0.11 0.14 -0.04 2.15 2.48 2ts1A1 GLN 60 HB3 0.07 -0.09 0.08 -0.04 2.02 2.04 2ts1A1 GLN 60 HG2 0.00 -0.09 0.05 -0.04 2.40 2.32 2ts1A1 GLN 60 HG3 0.08 0.41 0.11 -0.04 2.39 2.95 2ts1A1 GLN 60 HE21 -0.31 -0.05 -0.01 -0.04 6.97 6.56 2ts1A1 GLN 60 HE22 -0.18 -0.02 -0.00 -0.04 7.69 7.44 2ts1A1 ALA 61 H 0.09 0.40 -0.32 -0.55 8.40 8.03 2ts1A1 ALA 61 HA 0.01 0.01 0.59 -0.75 4.34 4.19 2ts1A1 ALA 61 HB3 0.08 -0.01 0.15 -0.04 1.41 1.59 2ts1A1 GLY 62 H -0.02 0.44 -0.50 -0.55 8.43 7.80 2ts1A1 GLY 62 HA2 -0.08 -0.02 0.26 -0.51 4.01 3.66 2ts1A1 GLY 62 HA3 -0.20 0.07 0.60 -0.51 4.01 3.97 2ts1A1 HIS 63 H 0.04 0.34 0.00 -0.55 8.41 8.24 2ts1A1 HIS 63 HA 0.06 0.11 0.81 -0.75 4.63 4.86 2ts1A1 HIS 63 HB2 0.18 -0.11 -0.13 -0.04 3.26 3.16 2ts1A1 HIS 63 HB3 0.08 0.43 0.21 -0.04 3.20 3.88 2ts1A1 HIS 63 HD2 0.19 0.03 -0.03 -0.04 6.97 7.11 2ts1A1 HIS 63 HE1 0.06 0.51 0.26 -0.04 7.75 8.54 2ts1A1 ARG 64 H 0.16 0.58 0.19 -0.55 8.46 8.84 2ts1A1 ARG 64 HA 0.04 0.34 0.91 -0.75 4.34 4.88 2ts1A1 ARG 64 HB2 0.04 0.02 -0.03 -0.04 1.90 1.89 2ts1A1 ARG 64 HB3 0.05 -0.09 0.09 -0.04 1.80 1.80 2ts1A1 ARG 64 HG2 0.02 -0.06 -0.31 -0.04 1.67 1.27 2ts1A1 ARG 64 HG3 0.00 0.06 -0.36 -0.04 1.67 1.34 2ts1A1 ARG 64 HD2 0.01 0.10 -0.08 -0.04 3.22 3.21 2ts1A1 ARG 64 HD3 0.01 0.05 -0.01 -0.04 3.22 3.24 2ts1A1 PRO 65 HA 0.04 0.22 0.83 -0.51 4.44 5.01 2ts1A1 PRO 65 HB2 0.05 -0.07 -0.17 -0.04 2.28 2.06 2ts1A1 PRO 65 HB3 0.06 0.02 -0.07 -0.04 2.02 1.99 2ts1A1 PRO 65 HG2 -0.04 -0.08 0.08 -0.04 2.03 1.95 2ts1A1 PRO 65 HG3 0.05 0.04 0.02 -0.04 2.03 2.10 2ts1A1 PRO 65 HD2 -0.02 0.16 0.06 -0.04 3.68 3.84 2ts1A1 PRO 65 HD3 0.04 0.48 0.28 -0.04 3.65 4.41 2ts1A1 ILE 66 H 0.09 0.48 0.37 -0.55 8.25 8.64 2ts1A1 ILE 66 HA 0.10 0.30 1.02 -0.75 4.18 4.85 2ts1A1 ILE 66 HB 0.15 -0.04 0.12 -0.04 1.89 2.07 2ts1A1 ILE 66 HG12 0.06 -0.01 -0.12 -0.04 1.49 1.37 2ts1A1 ILE 66 HG13 0.06 0.07 -0.40 -0.04 1.21 0.90 2ts1A1 ILE 66 HG23 0.12 -0.05 -0.28 -0.04 0.93 0.68 2ts1A1 ILE 66 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 2ts1A1 ALA 67 H 0.15 0.76 0.36 -0.55 8.40 9.13 2ts1A1 ALA 67 HA 0.34 0.10 0.79 -0.75 4.34 4.83 2ts1A1 ALA 67 HB3 0.16 -0.01 0.11 -0.04 1.41 1.63 2ts1A1 LEU 68 H 0.36 0.75 0.35 -0.55 8.37 9.29 2ts1A1 LEU 68 HA 0.21 0.18 1.03 -0.75 4.35 5.02 2ts1A1 LEU 68 HB2 0.30 0.08 -0.11 -0.04 1.64 1.88 2ts1A1 LEU 68 HB3 0.34 -0.06 0.12 -0.04 1.64 2.00 2ts1A1 LEU 68 HG 0.13 0.03 -0.41 -0.04 1.64 1.35 2ts1A1 LEU 68 HD13 0.21 -0.01 -0.22 -0.04 0.93 0.88 2ts1A1 LEU 68 HD23 0.20 -0.05 -0.16 -0.04 0.89 0.84 2ts1A1 VAL 69 H 0.14 1.02 0.48 -0.55 8.24 9.33 2ts1A1 VAL 69 HA 0.19 0.21 0.74 -0.75 4.13 4.51 2ts1A1 VAL 69 HB 0.08 0.01 0.26 -0.04 2.12 2.42 2ts1A1 VAL 69 HG13 0.08 -0.02 -0.03 -0.04 0.97 0.96 2ts1A1 VAL 69 HG23 0.09 0.04 -0.04 -0.04 0.95 1.00 2ts1A1 GLY 70 H 0.15 0.99 0.33 -0.55 8.43 9.35 2ts1A1 GLY 70 HA2 0.06 -0.02 0.31 -0.51 4.01 3.85 2ts1A1 GLY 70 HA3 0.12 0.04 0.29 -0.51 4.01 3.95 2ts1A1 GLY 71 H 0.02 0.47 -0.09 -0.55 8.43 8.29 2ts1A1 GLY 71 HA2 0.03 0.14 0.28 -0.51 4.01 3.95 2ts1A1 GLY 71 HA3 0.02 0.00 0.28 -0.51 4.01 3.80 2ts1A1 ALA 72 H -0.00 -0.06 -0.26 -0.55 8.40 7.53 2ts1A1 ALA 72 HA 0.19 0.25 0.66 -0.75 4.34 4.69 2ts1A1 ALA 72 HB3 -0.13 0.01 -0.13 -0.04 1.41 1.12 2ts1A1 THR 73 H 0.00 0.02 -0.11 -0.55 8.28 7.64 2ts1A1 THR 73 HA 0.02 0.13 0.33 -0.75 4.39 4.12 2ts1A1 THR 73 HB 0.22 0.01 -0.02 -0.04 4.32 4.49 2ts1A1 THR 73 HG23 -0.27 0.02 -0.08 -0.04 1.22 0.85 2ts1A1 GLY 74 H 0.11 0.58 -0.32 -0.55 8.43 8.25 2ts1A1 GLY 74 HA2 0.16 -0.02 0.32 -0.51 4.01 3.96 2ts1A1 GLY 74 HA3 0.14 0.13 0.24 -0.51 4.01 4.01 2ts1A1 LEU 75 H 0.09 0.32 -0.68 -0.55 8.37 7.55 2ts1A1 LEU 75 HA 0.05 0.09 0.61 -0.75 4.35 4.35 2ts1A1 LEU 75 HB2 0.06 0.47 0.15 -0.04 1.64 2.28 2ts1A1 LEU 75 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 2ts1A1 LEU 75 HG 0.03 0.11 -0.01 -0.04 1.64 1.72 2ts1A1 LEU 75 HD13 0.09 -0.04 0.06 -0.04 0.93 0.99 2ts1A1 LEU 75 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.71 2ts1A1 ILE 76 H 0.13 0.34 -0.28 -0.55 8.25 7.89 2ts1A1 ILE 76 HA 0.06 0.15 0.84 -0.75 4.18 4.48 2ts1A1 ILE 76 HB 0.17 -0.06 0.09 -0.04 1.89 2.05 2ts1A1 ILE 76 HG12 -0.00 0.01 -0.22 -0.04 1.49 1.24 2ts1A1 ILE 76 HG13 -0.06 -0.04 -0.11 -0.04 1.21 0.95 2ts1A1 ILE 76 HG23 0.14 -0.00 -0.25 -0.04 0.93 0.78 2ts1A1 ILE 76 HD13 -0.01 0.06 -0.13 -0.04 0.88 0.76 2ts1A1 GLY 77 H 0.23 0.43 0.15 -0.55 8.43 8.69 2ts1A1 GLY 77 HA2 0.03 -0.05 0.33 -0.51 4.01 3.80 2ts1A1 GLY 77 HA3 0.02 0.15 0.36 -0.51 4.01 4.04 2ts1A1 ASP 78 H -0.35 0.11 0.08 -0.55 8.40 7.70 2ts1A1 ASP 78 HA -0.95 0.13 0.53 -0.75 4.63 3.58 2ts1A1 ASP 78 HB2 -1.26 -0.05 0.05 -0.04 2.71 1.40 2ts1A1 ASP 78 HB3 -0.35 0.06 0.14 -0.04 2.70 2.51 2ts1A1 PRO 79 HA -0.05 0.14 0.39 -0.51 4.44 4.41 2ts1A1 PRO 79 HB2 -0.00 0.20 -0.06 -0.04 2.28 2.39 2ts1A1 PRO 79 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.96 2ts1A1 PRO 79 HG2 -0.03 -0.11 -0.12 -0.04 2.03 1.73 2ts1A1 PRO 79 HG3 0.01 0.11 -0.13 -0.04 2.03 1.98 2ts1A1 PRO 79 HD2 -0.25 -0.07 0.23 -0.04 3.68 3.55 2ts1A1 PRO 79 HD3 -0.09 0.34 0.30 -0.04 3.65 4.15 2ts1A1 SER 80 H -0.13 -0.05 -0.43 -0.55 8.46 7.30 2ts1A1 SER 80 HA -0.02 -0.02 0.41 -0.75 4.49 4.11 2ts1A1 SER 80 HB2 -0.08 -0.05 -0.00 -0.04 3.95 3.78 2ts1A1 SER 80 HB3 -0.02 0.02 -0.11 -0.04 3.93 3.79 2ts1A1 GLY 81 H -0.00 0.14 0.18 -0.55 8.43 8.20 2ts1A1 GLY 81 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 2ts1A1 GLY 81 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 2ts1A1 LYS 82 H -0.01 0.59 -0.41 -0.55 8.42 8.03 2ts1A1 LYS 82 HA -0.01 0.00 0.80 -0.75 4.32 4.37 2ts1A1 LYS 82 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 2ts1A1 LYS 82 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 2ts1A1 LYS 82 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.20 2ts1A1 LYS 82 HG3 -0.03 0.15 -0.48 -0.04 1.46 1.06 2ts1A1 LYS 82 HD2 -0.04 0.13 0.01 -0.04 1.69 1.75 2ts1A1 LYS 82 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.51 2ts1A1 LYS 82 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.80 2ts1A1 LYS 82 HE3 -0.06 0.07 0.02 -0.04 2.99 2.97 2ts1A1 LYS 83 H -0.00 0.13 0.12 -0.55 8.42 8.12 2ts1A1 LYS 83 HA 0.01 0.14 0.53 -0.75 4.32 4.24 2ts1A1 LYS 83 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 2ts1A1 LYS 83 HB3 0.00 0.02 0.09 -0.04 1.79 1.87 2ts1A1 LYS 83 HG2 0.00 0.02 -0.07 -0.04 1.46 1.37 2ts1A1 LYS 83 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.45 2ts1A1 LYS 83 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2ts1A1 LYS 83 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2ts1A1 LYS 83 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2ts1A1 LYS 83 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2ts1A1 SER 84 H 0.00 0.01 -0.13 -0.55 8.46 7.79 2ts1A1 SER 84 HA 0.01 0.26 0.96 -0.75 4.49 4.97 2ts1A1 SER 84 HB2 0.01 -0.12 -0.01 -0.04 3.95 3.79 2ts1A1 SER 84 HB3 0.01 0.21 -0.12 -0.04 3.93 4.00 2ts1A1 GLU 85 H 0.02 0.15 0.11 -0.55 8.60 8.34 2ts1A1 GLU 85 HA 0.02 -0.01 0.34 -0.75 4.29 3.88 2ts1A1 GLU 85 HB2 0.03 0.06 0.09 -0.04 2.09 2.22 2ts1A1 GLU 85 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 2ts1A1 GLU 85 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 2ts1A1 GLU 85 HG3 0.03 0.28 -0.04 -0.04 2.34 2.56 2ts1A1 ARG 86 H 0.02 0.08 0.15 -0.55 8.46 8.16 2ts1A1 ARG 86 HA 0.03 0.15 0.71 -0.75 4.34 4.48 2ts1A1 THR 87 H 0.05 0.13 0.11 -0.55 8.28 8.02 2ts1A1 THR 87 HA 0.04 0.12 0.66 -0.75 4.39 4.46 2ts1A1 THR 87 HB 0.04 0.10 -0.02 -0.04 4.32 4.40 2ts1A1 THR 87 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 2ts1A1 LEU 88 H 0.04 0.09 0.14 -0.55 8.37 8.09 2ts1A1 LEU 88 HA 0.05 0.10 0.45 -0.75 4.35 4.20 2ts1A1 LEU 88 HB2 0.03 -0.08 0.17 -0.04 1.64 1.72 2ts1A1 LEU 88 HB3 0.02 0.10 -0.00 -0.04 1.64 1.72 2ts1A1 LEU 88 HG 0.04 -0.02 0.04 -0.04 1.64 1.65 2ts1A1 LEU 88 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2ts1A1 LEU 88 HD23 0.04 0.04 -0.05 -0.04 0.89 0.88 2ts1A1 ASN 89 H 0.05 0.21 0.17 -0.55 8.53 8.41 2ts1A1 ASN 89 HA -0.01 0.10 0.63 -0.75 4.76 4.72 2ts1A1 ASN 89 HB2 0.01 0.09 0.02 -0.04 2.88 2.96 2ts1A1 ASN 89 HB3 -0.19 -0.14 0.09 -0.04 2.79 2.51 2ts1A1 ASN 89 HD21 0.28 0.03 0.00 -0.04 7.03 7.30 2ts1A1 ASN 89 HD22 0.28 0.09 0.04 -0.04 7.74 8.11 2ts1A1 ALA 90 H -0.15 0.06 0.16 -0.55 8.40 7.93 2ts1A1 ALA 90 HA -0.06 0.23 0.57 -0.75 4.34 4.32 2ts1A1 ALA 90 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 2ts1A1 LYS 91 H -0.07 0.24 0.18 -0.55 8.42 8.21 2ts1A1 LYS 91 HA -0.10 0.15 0.31 -0.75 4.32 3.92 2ts1A1 LYS 91 HB2 -0.10 0.01 -0.04 -0.04 1.87 1.71 2ts1A1 LYS 91 HB3 -0.12 0.06 0.06 -0.04 1.79 1.75 2ts1A1 GLU 92 H -0.13 0.08 -0.19 -0.55 8.60 7.81 2ts1A1 GLU 92 HA -0.14 0.12 0.39 -0.75 4.29 3.91 2ts1A1 THR 93 H -0.26 0.07 -0.27 -0.55 8.28 7.26 2ts1A1 THR 93 HA -0.58 0.10 0.41 -0.75 4.39 3.56 2ts1A1 THR 93 HB -0.56 0.05 0.15 -0.04 4.32 3.92 2ts1A1 THR 93 HG23 -1.56 0.02 -0.09 -0.04 1.22 -0.45 2ts1A1 VAL 94 H -0.34 0.57 -0.08 -0.55 8.24 7.83 2ts1A1 VAL 94 HA -0.06 0.02 0.27 -0.75 4.13 3.61 2ts1A1 VAL 94 HB -0.11 0.03 0.03 -0.04 2.12 2.03 2ts1A1 VAL 94 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2ts1A1 VAL 94 HG23 -0.01 0.06 -0.18 -0.04 0.95 0.78 2ts1A1 GLU 95 H -0.18 0.69 -0.21 -0.55 8.60 8.36 2ts1A1 GLU 95 HA -0.11 -0.06 0.38 -0.75 4.29 3.75 2ts1A1 GLU 95 HB2 -0.18 0.25 0.17 -0.04 2.09 2.29 2ts1A1 GLU 95 HB3 -0.14 0.05 0.10 -0.04 1.99 1.96 2ts1A1 GLU 95 HG2 -0.10 0.00 -0.08 -0.04 2.34 2.12 2ts1A1 GLU 95 HG3 -0.16 -0.06 0.04 -0.04 2.34 2.12 2ts1A1 ALA 96 H -0.19 0.49 -0.29 -0.55 8.40 7.87 2ts1A1 ALA 96 HA -0.03 0.03 0.53 -0.75 4.34 4.12 2ts1A1 ALA 96 HB3 -0.14 0.04 0.10 -0.04 1.41 1.37 2ts1A1 TRP 97 H -0.03 0.60 -0.04 -0.55 7.97 7.96 2ts1A1 TRP 97 HA -0.02 0.03 0.56 -0.75 4.62 4.43 2ts1A1 TRP 97 HB2 -0.00 0.09 0.05 -0.04 3.23 3.33 2ts1A1 TRP 97 HB3 0.01 0.04 -0.05 -0.04 3.23 3.19 2ts1A1 TRP 97 HD1 -0.04 0.02 -0.11 -0.04 7.22 7.06 2ts1A1 TRP 97 HE1 -0.05 0.02 -0.07 -0.04 10.20 10.06 2ts1A1 TRP 97 HE3 0.03 0.08 -0.41 -0.04 7.59 7.24 2ts1A1 TRP 97 HZ2 -0.01 0.02 -0.08 -0.04 7.44 7.33 2ts1A1 TRP 97 HZ3 0.04 0.12 -0.27 -0.04 7.13 6.98 2ts1A1 TRP 97 HH2 0.03 0.06 -0.13 -0.04 7.19 7.11 2ts1A1 SER 98 H 0.14 0.68 -0.17 -0.55 8.46 8.57 2ts1A1 SER 98 HA 0.11 -0.05 0.41 -0.75 4.49 4.20 2ts1A1 SER 98 HB2 0.02 0.25 0.12 -0.04 3.95 4.30 2ts1A1 SER 98 HB3 0.04 -0.10 -0.01 -0.04 3.93 3.81 2ts1A1 ALA 99 H 0.05 0.36 -0.30 -0.55 8.40 7.97 2ts1A1 ALA 99 HA 0.02 0.03 0.45 -0.75 4.34 4.09 2ts1A1 ALA 99 HB3 0.02 0.08 0.11 -0.04 1.41 1.58 2ts1A1 ARG 100 H 0.07 0.31 -0.29 -0.55 8.46 7.99 2ts1A1 ARG 100 HA 0.01 0.12 0.59 -0.75 4.34 4.31 2ts1A1 ARG 100 HB2 0.03 0.05 0.10 -0.04 1.90 2.04 2ts1A1 ARG 100 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 2ts1A1 ARG 100 HG2 0.06 -0.04 0.09 -0.04 1.67 1.74 2ts1A1 ARG 100 HG3 0.12 0.00 0.17 -0.04 1.67 1.92 2ts1A1 ARG 100 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2ts1A1 ARG 100 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 2ts1A1 ILE 101 H 0.04 0.45 -0.04 -0.55 8.25 8.15 2ts1A1 ILE 101 HA -0.03 -0.06 0.35 -0.75 4.18 3.69 2ts1A1 ILE 101 HB 0.05 0.14 0.14 -0.04 1.89 2.17 2ts1A1 ILE 101 HG12 -0.05 -0.15 -0.15 -0.04 1.49 1.10 2ts1A1 ILE 101 HG13 -0.02 0.12 -0.14 -0.04 1.21 1.13 2ts1A1 ILE 101 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2ts1A1 ILE 101 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 2ts1A1 LYS 102 H 0.03 0.55 -0.28 -0.55 8.42 8.17 2ts1A1 LYS 102 HA 0.03 -0.05 0.24 -0.75 4.32 3.78 2ts1A1 LYS 102 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 2ts1A1 LYS 102 HB3 0.01 0.15 0.07 -0.04 1.79 1.99 2ts1A1 LYS 102 HG2 0.00 0.05 -0.22 -0.04 1.46 1.25 2ts1A1 LYS 102 HG3 0.04 -0.07 -0.00 -0.04 1.46 1.39 2ts1A1 LYS 102 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 2ts1A1 LYS 102 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 2ts1A1 LYS 102 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.94 2ts1A1 LYS 102 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 2ts1A1 GLU 103 H 0.00 0.18 -0.53 -0.55 8.60 7.70 2ts1A1 GLU 103 HA -0.03 0.02 0.37 -0.75 4.29 3.89 2ts1A1 GLN 104 H 0.00 0.49 0.08 -0.55 8.47 8.49 2ts1A1 GLN 104 HA -0.01 0.09 0.40 -0.75 4.36 4.09 2ts1A1 GLN 104 HB2 0.05 -0.04 -0.03 -0.04 2.15 2.09 2ts1A1 GLN 104 HB3 0.14 0.02 0.05 -0.04 2.02 2.19 2ts1A1 GLN 104 HG2 0.03 0.03 0.02 -0.04 2.40 2.43 2ts1A1 GLN 104 HG3 0.01 0.25 0.08 -0.04 2.39 2.69 2ts1A1 GLN 104 HE21 0.08 -0.16 0.01 -0.04 6.97 6.86 2ts1A1 GLN 104 HE22 0.04 0.09 -0.09 -0.04 7.69 7.69 2ts1A1 LEU 105 H 0.00 0.68 -0.28 -0.55 8.37 8.22 2ts1A1 LEU 105 HA 0.10 -0.02 0.43 -0.75 4.35 4.09 2ts1A1 LEU 105 HB2 -0.00 0.17 0.14 -0.04 1.64 1.90 2ts1A1 LEU 105 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.53 2ts1A1 LEU 105 HG -0.27 -0.02 -0.05 -0.04 1.64 1.26 2ts1A1 LEU 105 HD13 -0.11 -0.03 -0.17 -0.04 0.93 0.58 2ts1A1 LEU 105 HD23 -0.90 -0.02 -0.05 -0.04 0.89 -0.12 2ts1A1 GLY 106 H 0.07 0.50 -0.01 -0.55 8.43 8.44 2ts1A1 GLY 106 HA2 0.38 -0.04 0.27 -0.51 4.01 4.12 2ts1A1 GLY 106 HA3 0.06 0.07 0.30 -0.51 4.01 3.93 2ts1A1 ARG 107 H -0.05 0.28 -0.67 -0.55 8.46 7.46 2ts1A1 ARG 107 HA -0.14 0.00 0.40 -0.75 4.34 3.85 2ts1A1 ARG 107 HB2 -1.25 0.02 0.03 -0.04 1.90 0.66 2ts1A1 ARG 107 HB3 -0.53 0.01 0.06 -0.04 1.80 1.30 2ts1A1 ARG 107 HG2 -0.19 -0.08 0.06 -0.04 1.67 1.42 2ts1A1 ARG 107 HG3 -0.19 0.10 0.16 -0.04 1.67 1.70 2ts1A1 ARG 107 HD2 -0.53 -0.01 0.11 -0.04 3.22 2.75 2ts1A1 ARG 107 HD3 -0.30 0.09 0.10 -0.04 3.22 3.07 2ts1A1 PHE 108 H 0.06 0.45 0.05 -0.55 8.34 8.35 2ts1A1 PHE 108 HA 0.01 0.12 0.65 -0.75 4.62 4.65 2ts1A1 PHE 108 HB2 0.02 0.06 0.08 -0.04 3.15 3.28 2ts1A1 PHE 108 HB3 0.06 -0.05 0.03 -0.04 3.06 3.05 2ts1A1 PHE 108 HD2 0.01 0.10 0.07 -0.04 7.28 7.42 2ts1A1 PHE 108 HE2 -0.01 -0.07 -0.11 -0.04 7.38 7.15 2ts1A1 PHE 108 HZ -0.05 -0.08 -0.02 -0.04 7.32 7.12 2ts1A1 LEU 109 H 0.15 0.24 -0.31 -0.55 8.37 7.91 2ts1A1 LEU 109 HA 0.02 0.14 0.85 -0.75 4.35 4.60 2ts1A1 LEU 109 HB2 -0.06 0.01 -0.13 -0.04 1.64 1.43 2ts1A1 LEU 109 HB3 -0.20 0.02 -0.02 -0.04 1.64 1.39 2ts1A1 LEU 109 HG 0.14 -0.00 -0.21 -0.04 1.64 1.52 2ts1A1 LEU 109 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 2ts1A1 LEU 109 HD23 0.08 0.04 -0.21 -0.04 0.89 0.76 2ts1A1 ASP 110 H -0.11 0.20 0.17 -0.55 8.40 8.12 2ts1A1 ASP 110 HA 0.02 0.05 0.80 -0.75 4.63 4.75 2ts1A1 ASP 110 HB2 -0.02 0.08 0.04 -0.04 2.71 2.77 2ts1A1 ASP 110 HB3 -0.05 0.12 0.16 -0.04 2.70 2.88 2ts1A1 PHE 111 H 0.18 0.14 0.27 -0.55 8.34 8.38 2ts1A1 PHE 111 HA 0.02 0.20 0.94 -0.75 4.62 5.03 2ts1A1 PHE 111 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 2ts1A1 PHE 111 HB3 0.01 0.02 0.10 -0.04 3.06 3.14 2ts1A1 PHE 111 HD2 0.01 0.10 0.00 -0.04 7.28 7.36 2ts1A1 PHE 111 HE2 0.03 0.05 -0.11 -0.04 7.38 7.30 2ts1A1 PHE 111 HZ 0.04 -0.08 -0.16 -0.04 7.32 7.08 2ts1A1 GLU 112 H 0.08 -0.05 0.11 -0.55 8.60 8.19 2ts1A1 GLU 112 HA 0.07 0.22 0.71 -0.75 4.29 4.54 2ts1A1 ALA 113 H 0.01 -0.07 -0.14 -0.55 8.40 7.66 2ts1A1 ALA 113 HA 0.00 0.02 0.38 -0.75 4.34 4.00 2ts1A1 ALA 113 HB3 -0.01 0.03 -0.16 -0.04 1.41 1.22 2ts1A1 ASP 114 H 0.00 0.16 0.16 -0.55 8.40 8.18 2ts1A1 ASP 114 HA 0.01 0.18 0.75 -0.75 4.63 4.82 2ts1A1 ASP 114 HB2 0.01 0.06 0.04 -0.04 2.71 2.79 2ts1A1 ASP 114 HB3 0.01 -0.05 0.16 -0.04 2.70 2.78 2ts1A1 GLY 115 H 0.01 0.24 -0.09 -0.55 8.43 8.04 2ts1A1 GLY 115 HA2 0.00 0.00 0.37 -0.51 4.01 3.88 2ts1A1 GLY 115 HA3 -0.00 0.20 0.88 -0.51 4.01 4.58 2ts1A1 ASN 116 H -0.01 0.05 -0.60 -0.55 8.53 7.42 2ts1A1 ASN 116 HA 0.00 0.25 0.73 -0.75 4.76 4.99 2ts1A1 ASN 116 HB2 0.02 0.03 -0.47 -0.04 2.88 2.42 2ts1A1 ASN 116 HB3 -0.01 0.04 -0.42 -0.04 2.79 2.36 2ts1A1 ASN 116 HD21 -0.00 0.09 0.06 -0.04 7.03 7.14 2ts1A1 ASN 116 HD22 0.01 0.11 -0.33 -0.04 7.74 7.49 2ts1A1 PRO 117 HA -0.09 0.06 0.49 -0.51 4.44 4.39 2ts1A1 PRO 117 HB2 0.01 0.08 0.04 -0.04 2.28 2.36 2ts1A1 PRO 117 HB3 0.01 0.21 -0.09 -0.04 2.02 2.10 2ts1A1 PRO 117 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 2ts1A1 PRO 117 HG3 0.02 -0.03 0.02 -0.04 2.03 2.01 2ts1A1 PRO 117 HD2 0.00 0.17 -0.34 -0.04 3.68 3.47 2ts1A1 PRO 117 HD3 0.00 -0.09 -0.29 -0.04 3.65 3.22 2ts1A1 ALA 118 H -0.38 0.57 0.38 -0.55 8.40 8.43 2ts1A1 ALA 118 HA -0.11 0.26 0.56 -0.75 4.34 4.30 2ts1A1 ALA 118 HB3 -0.57 -0.05 0.05 -0.04 1.41 0.80 2ts1A1 LYS 119 H 0.00 0.57 0.40 -0.55 8.42 8.85 2ts1A1 LYS 119 HA 0.18 0.15 0.77 -0.75 4.32 4.66 2ts1A1 LYS 119 HB2 0.07 0.03 0.01 -0.04 1.87 1.94 2ts1A1 LYS 119 HB3 0.11 -0.09 -0.11 -0.04 1.79 1.66 2ts1A1 LYS 119 HG2 0.11 -0.05 0.09 -0.04 1.46 1.57 2ts1A1 LYS 119 HG3 0.07 0.19 -0.11 -0.04 1.46 1.56 2ts1A1 LYS 119 HD2 0.04 0.05 -0.07 -0.04 1.69 1.68 2ts1A1 LYS 119 HD3 0.06 -0.09 -0.05 -0.04 1.68 1.56 2ts1A1 LYS 119 HE2 0.06 -0.06 0.00 -0.04 2.99 2.95 2ts1A1 LYS 119 HE3 0.05 0.07 -0.03 -0.04 2.99 3.04 2ts1A1 ILE 120 H 0.21 0.30 0.20 -0.55 8.25 8.40 2ts1A1 ILE 120 HA 0.18 0.22 0.97 -0.75 4.18 4.79 2ts1A1 ILE 120 HB 0.15 -0.01 0.11 -0.04 1.89 2.10 2ts1A1 ILE 120 HG12 0.20 -0.00 0.06 -0.04 1.49 1.70 2ts1A1 ILE 120 HG13 0.43 0.02 -0.17 -0.04 1.21 1.44 2ts1A1 ILE 120 HG23 0.11 -0.02 -0.02 -0.04 0.93 0.96 2ts1A1 ILE 120 HD13 0.15 0.00 0.02 -0.04 0.88 1.01 2ts1A1 LYS 121 H 0.16 0.58 0.45 -0.55 8.42 9.06 2ts1A1 LYS 121 HA 0.14 0.20 0.88 -0.75 4.32 4.79 2ts1A1 LYS 121 HB2 0.21 0.01 -0.09 -0.04 1.87 1.97 2ts1A1 LYS 121 HB3 0.33 -0.07 -0.04 -0.04 1.79 1.97 2ts1A1 LYS 121 HG2 0.16 0.11 -0.07 -0.04 1.46 1.62 2ts1A1 LYS 121 HG3 0.14 0.00 -0.43 -0.04 1.46 1.13 2ts1A1 LYS 121 HD2 0.15 -0.02 -0.15 -0.04 1.69 1.62 2ts1A1 LYS 121 HD3 0.30 -0.06 -0.09 -0.04 1.68 1.78 2ts1A1 LYS 121 HE2 0.09 0.04 -0.08 -0.04 2.99 2.99 2ts1A1 LYS 121 HE3 0.04 0.06 -0.11 -0.04 2.99 2.94 2ts1A1 ASN 122 H 0.06 0.32 0.20 -0.55 8.53 8.57 2ts1A1 ASN 122 HA -0.04 0.34 0.98 -0.75 4.76 5.29 2ts1A1 ASN 122 HB2 0.02 0.14 -0.02 -0.04 2.88 2.98 2ts1A1 ASN 122 HB3 -0.01 0.03 0.18 -0.04 2.79 2.96 2ts1A1 ASN 122 HD21 -0.01 -0.00 0.02 -0.04 7.03 6.99 2ts1A1 ASN 122 HD22 0.01 0.14 -0.01 -0.04 7.74 7.84 2ts1A1 ASN 123 H -0.26 0.42 0.22 -0.55 8.53 8.37 2ts1A1 ASN 123 HA -2.54 0.19 0.28 -0.75 4.76 1.93 2ts1A1 ASN 123 HB2 -0.65 0.09 0.11 -0.04 2.88 2.38 2ts1A1 ASN 123 HB3 -0.30 0.12 0.03 -0.04 2.79 2.60 2ts1A1 ASN 123 HD21 -0.01 -0.19 -0.04 -0.04 7.03 6.75 2ts1A1 ASN 123 HD22 0.01 0.17 -0.08 -0.04 7.74 7.80 2ts1A1 TYR 124 H -0.17 0.10 -0.52 -0.55 8.29 7.15 2ts1A1 TYR 124 HA -0.22 0.06 0.40 -0.75 4.56 4.04 2ts1A1 TYR 124 HB2 -0.12 -0.14 -0.07 -0.04 3.06 2.69 2ts1A1 TYR 124 HB3 -0.11 0.11 -0.02 -0.04 2.98 2.91 2ts1A1 TYR 124 HD2 -0.07 0.00 -0.25 -0.04 7.15 6.80 2ts1A1 TYR 124 HE2 -0.04 0.06 -0.03 -0.04 6.85 6.80 2ts1A1 ASP 125 H -0.21 0.35 -0.08 -0.55 8.40 7.91 2ts1A1 ASP 125 HA 0.03 0.08 0.38 -0.75 4.63 4.36 2ts1A1 ASP 125 HB2 0.12 0.05 0.09 -0.04 2.71 2.93 2ts1A1 ASP 125 HB3 0.19 0.06 0.03 -0.04 2.70 2.94 2ts1A1 TRP 126 H -0.52 0.02 -0.34 -0.55 7.97 6.58 2ts1A1 TRP 126 HA 0.02 0.26 0.93 -0.75 4.62 5.08 2ts1A1 TRP 126 HB2 0.11 0.03 0.01 -0.04 3.23 3.34 2ts1A1 TRP 126 HB3 0.02 0.04 -0.07 -0.04 3.23 3.18 2ts1A1 TRP 126 HD1 0.25 0.03 -0.25 -0.04 7.22 7.20 2ts1A1 TRP 126 HE1 -0.03 -0.05 -0.09 -0.04 10.20 9.99 2ts1A1 TRP 126 HE3 0.00 0.02 -0.19 -0.04 7.59 7.39 2ts1A1 TRP 126 HZ2 -0.11 -0.01 -0.10 -0.04 7.44 7.18 2ts1A1 TRP 126 HZ3 -0.00 0.03 -0.12 -0.04 7.13 7.00 2ts1A1 TRP 126 HH2 -0.05 -0.01 -0.22 -0.04 7.19 6.88 2ts1A1 ILE 127 H -0.50 0.41 0.06 -0.55 8.25 7.67 2ts1A1 ILE 127 HA 0.01 0.20 0.83 -0.75 4.18 4.47 2ts1A1 ILE 127 HB -0.27 -0.10 0.06 -0.04 1.89 1.55 2ts1A1 ILE 127 HG12 0.25 0.07 -0.06 -0.04 1.49 1.72 2ts1A1 ILE 127 HG13 -0.22 -0.00 -0.05 -0.04 1.21 0.89 2ts1A1 ILE 127 HG23 -0.17 0.00 -0.08 -0.04 0.93 0.65 2ts1A1 ILE 127 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.74 2ts1A1 GLY 128 H -0.63 0.53 0.13 -0.55 8.43 7.92 2ts1A1 GLY 128 HA2 -0.77 -0.07 0.28 -0.51 4.01 2.94 2ts1A1 GLY 128 HA3 -1.15 0.08 0.34 -0.51 4.01 2.77 2ts1A1 PRO 129 HA -0.05 0.10 0.44 -0.51 4.44 4.42 2ts1A1 PRO 129 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2ts1A1 PRO 129 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.98 2ts1A1 PRO 129 HG2 0.04 0.09 -0.14 -0.04 2.03 1.98 2ts1A1 PRO 129 HG3 0.01 0.07 -0.01 -0.04 2.03 2.07 2ts1A1 PRO 129 HD2 -0.14 -0.10 -0.74 -0.04 3.68 2.66 2ts1A1 PRO 129 HD3 -0.21 0.10 0.01 -0.04 3.65 3.50 2ts1A1 LEU 130 H -0.07 0.49 -0.49 -0.55 8.37 7.76 2ts1A1 LEU 130 HA 0.02 -0.08 0.56 -0.75 4.35 4.09 2ts1A1 LEU 130 HB2 0.05 0.17 0.06 -0.04 1.64 1.88 2ts1A1 LEU 130 HB3 -0.06 0.14 0.13 -0.04 1.64 1.80 2ts1A1 LEU 130 HG 0.01 -0.01 -0.13 -0.04 1.64 1.48 2ts1A1 LEU 130 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2ts1A1 LEU 130 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 2ts1A1 ASP 131 H 0.02 0.12 0.21 -0.55 8.40 8.20 2ts1A1 ASP 131 HA 0.00 0.19 0.60 -0.75 4.63 4.66 2ts1A1 ASP 131 HB2 0.02 -0.08 0.14 -0.04 2.71 2.75 2ts1A1 ASP 131 HB3 0.01 0.16 0.12 -0.04 2.70 2.95 2ts1A1 VAL 132 H 0.02 0.21 0.17 -0.55 8.24 8.10 2ts1A1 VAL 132 HA 0.10 0.11 0.37 -0.75 4.13 3.96 2ts1A1 VAL 132 HB 0.02 0.08 0.15 -0.04 2.12 2.33 2ts1A1 VAL 132 HG13 0.04 0.01 0.05 -0.04 0.97 1.03 2ts1A1 VAL 132 HG23 0.10 0.01 -0.01 -0.04 0.95 1.01 2ts1A1 ILE 133 H 0.05 0.12 -0.09 -0.55 8.25 7.77 2ts1A1 ILE 133 HA 0.05 0.09 0.37 -0.75 4.18 3.94 2ts1A1 ILE 133 HB 0.03 -0.03 0.08 -0.04 1.89 1.92 2ts1A1 ILE 133 HG12 0.03 0.04 0.03 -0.04 1.49 1.55 2ts1A1 ILE 133 HG13 0.03 -0.05 0.05 -0.04 1.21 1.20 2ts1A1 ILE 133 HG23 0.02 0.03 -0.13 -0.04 0.93 0.80 2ts1A1 ILE 133 HD13 0.01 0.02 0.01 -0.04 0.88 0.89 2ts1A1 THR 134 H 0.05 0.09 -0.32 -0.55 8.28 7.55 2ts1A1 THR 134 HA 0.02 0.08 0.41 -0.75 4.39 4.13 2ts1A1 THR 134 HB 0.04 0.10 0.08 -0.04 4.32 4.51 2ts1A1 THR 134 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 2ts1A1 PHE 135 H 0.15 0.49 -0.15 -0.55 8.34 8.28 2ts1A1 PHE 135 HA -0.14 0.05 0.39 -0.75 4.62 4.17 2ts1A1 PHE 135 HB2 -0.11 0.05 -0.01 -0.04 3.15 3.04 2ts1A1 PHE 135 HB3 -0.04 0.13 0.13 -0.04 3.06 3.25 2ts1A1 PHE 135 HD2 -0.15 0.03 -0.11 -0.04 7.28 7.02 2ts1A1 PHE 135 HE2 -0.07 0.01 -0.17 -0.04 7.38 7.11 2ts1A1 PHE 135 HZ -0.11 -0.04 -0.13 -0.04 7.32 7.01 2ts1A1 LEU 136 H 0.12 0.71 -0.05 -0.55 8.37 8.60 2ts1A1 LEU 136 HA -0.15 -0.01 0.50 -0.75 4.35 3.94 2ts1A1 LEU 136 HB2 0.06 0.06 0.11 -0.04 1.64 1.83 2ts1A1 LEU 136 HB3 0.04 -0.00 -0.01 -0.04 1.64 1.63 2ts1A1 LEU 136 HG 0.27 0.08 0.01 -0.04 1.64 1.96 2ts1A1 LEU 136 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.92 2ts1A1 LEU 136 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.04 2ts1A1 ARG 137 H -0.04 0.42 -0.22 -0.55 8.46 8.06 2ts1A1 ARG 137 HA -0.08 0.09 0.64 -0.75 4.34 4.24 2ts1A1 ARG 137 HB2 -0.03 0.02 0.19 -0.04 1.90 2.04 2ts1A1 ARG 137 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.72 2ts1A1 ARG 137 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.58 2ts1A1 ARG 137 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 2ts1A1 ARG 137 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 2ts1A1 ARG 137 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.09 2ts1A1 ASP 138 H -0.06 0.69 0.15 -0.55 8.40 8.63 2ts1A1 ASP 138 HA -0.01 0.08 0.41 -0.75 4.63 4.35 2ts1A1 ASP 138 HB2 -0.02 0.12 0.11 -0.04 2.71 2.88 2ts1A1 ASP 138 HB3 0.06 -0.00 0.00 -0.04 2.70 2.72 2ts1A1 VAL 139 H -0.23 0.27 -0.21 -0.55 8.24 7.52 2ts1A1 VAL 139 HA 0.13 0.21 0.86 -0.75 4.13 4.58 2ts1A1 VAL 139 HB -0.80 0.07 0.12 -0.04 2.12 1.47 2ts1A1 VAL 139 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.93 2ts1A1 VAL 139 HG23 -0.09 -0.01 -0.11 -0.04 0.95 0.69 2ts1A1 GLY 140 H -0.40 0.45 0.08 -0.55 8.43 8.01 2ts1A1 GLY 140 HA2 0.01 -0.06 0.29 -0.51 4.01 3.74 2ts1A1 GLY 140 HA3 -0.12 0.10 0.39 -0.51 4.01 3.87 2ts1A1 LYS 141 H -0.18 0.33 -0.30 -0.55 8.42 7.71 2ts1A1 LYS 141 HA -0.11 -0.01 0.40 -0.75 4.32 3.84 2ts1A1 LYS 141 HB2 -0.20 0.17 0.20 -0.04 1.87 2.00 2ts1A1 LYS 141 HB3 -0.46 0.05 -0.01 -0.04 1.79 1.33 2ts1A1 LYS 141 HG2 -0.15 -0.02 0.03 -0.04 1.46 1.27 2ts1A1 LYS 141 HG3 -0.16 -0.02 0.05 -0.04 1.46 1.29 2ts1A1 LYS 141 HD2 -0.07 0.01 0.04 -0.04 1.69 1.63 2ts1A1 LYS 141 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.56 2ts1A1 LYS 141 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 2ts1A1 LYS 141 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 2ts1A1 HIS 142 H -0.24 0.35 -0.48 -0.55 8.41 7.50 2ts1A1 HIS 142 HA -0.24 0.06 0.42 -0.75 4.63 4.11 2ts1A1 HIS 142 HB2 -0.44 0.14 0.02 -0.04 3.26 2.95 2ts1A1 HIS 142 HB3 -0.60 -0.08 0.04 -0.04 3.20 2.51 2ts1A1 HIS 142 HD2 -0.08 0.17 0.08 -0.04 6.97 7.09 2ts1A1 HIS 142 HE1 -0.10 -0.00 -0.02 -0.04 7.75 7.58 2ts1A1 PHE 143 H 0.08 0.54 -0.33 -0.55 8.34 8.07 2ts1A1 PHE 143 HA -0.05 0.10 0.95 -0.75 4.62 4.86 2ts1A1 PHE 143 HB2 0.00 0.04 0.01 -0.04 3.15 3.15 2ts1A1 PHE 143 HB3 0.08 -0.06 -0.13 -0.04 3.06 2.91 2ts1A1 PHE 143 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 2ts1A1 PHE 143 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2ts1A1 PHE 143 HZ -0.01 0.06 -0.04 -0.04 7.32 7.29 2ts1A1 SER 144 H 0.15 0.11 0.16 -0.55 8.46 8.34 2ts1A1 SER 144 HA 0.11 0.23 0.67 -0.75 4.49 4.75 2ts1A1 SER 144 HB2 0.09 -0.00 0.12 -0.04 3.95 4.12 2ts1A1 SER 144 HB3 0.06 0.18 0.07 -0.04 3.93 4.20 2ts1A1 VAL 145 H 0.15 0.25 0.17 -0.55 8.24 8.26 2ts1A1 VAL 145 HA 0.29 0.11 0.40 -0.75 4.13 4.18 2ts1A1 VAL 145 HB 0.14 -0.01 0.13 -0.04 2.12 2.33 2ts1A1 VAL 145 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 2ts1A1 VAL 145 HG23 0.21 0.03 0.04 -0.04 0.95 1.20 2ts1A1 ASN 146 H 0.15 0.07 -0.26 -0.55 8.53 7.94 2ts1A1 ASN 146 HA 0.11 0.11 0.47 -0.75 4.76 4.70 2ts1A1 ASN 146 HB2 0.09 0.02 0.04 -0.04 2.88 2.99 2ts1A1 ASN 146 HB3 0.11 -0.00 0.01 -0.04 2.79 2.87 2ts1A1 ASN 146 HD21 0.06 0.04 -0.02 -0.04 7.03 7.07 2ts1A1 ASN 146 HD22 0.08 -0.05 0.13 -0.04 7.74 7.86 2ts1A1 TYR 147 H 0.27 0.16 -0.22 -0.55 8.29 7.94 2ts1A1 TYR 147 HA 0.08 0.10 0.50 -0.75 4.56 4.48 2ts1A1 TYR 147 HB2 0.08 0.01 0.10 -0.04 3.06 3.21 2ts1A1 TYR 147 HB3 0.14 0.12 0.16 -0.04 2.98 3.36 2ts1A1 TYR 147 HD2 0.17 0.01 -0.07 -0.04 7.15 7.21 2ts1A1 TYR 147 HE2 0.14 -0.00 -0.06 -0.04 6.85 6.89 2ts1A1 MET 148 H 0.21 0.31 -0.20 -0.55 8.47 8.25 2ts1A1 MET 148 HA -0.18 0.05 0.45 -0.75 4.52 4.08 2ts1A1 MET 148 HB2 0.12 0.08 0.03 -0.04 2.15 2.35 2ts1A1 MET 148 HB3 -0.38 -0.00 -0.01 -0.04 2.03 1.60 2ts1A1 MET 148 HG2 -0.07 -0.04 -0.07 -0.04 2.63 2.41 2ts1A1 MET 148 HG3 0.23 0.17 -0.03 -0.04 2.56 2.89 2ts1A1 MET 148 HE3 -0.77 -0.02 -0.08 -0.04 2.10 1.19 2ts1A1 MET 149 H 0.15 0.39 -0.19 -0.55 8.47 8.28 2ts1A1 MET 149 HA 0.26 0.05 0.39 -0.75 4.52 4.47 2ts1A1 MET 149 HB2 0.09 0.04 -0.02 -0.04 2.15 2.22 2ts1A1 MET 149 HB3 0.08 -0.02 -0.02 -0.04 2.03 2.02 2ts1A1 MET 149 HG2 0.20 0.43 0.10 -0.04 2.63 3.32 2ts1A1 MET 149 HG3 0.08 -0.07 -0.05 -0.04 2.56 2.48 2ts1A1 MET 149 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 2ts1A1 ALA 150 H 0.01 0.26 -0.42 -0.55 8.40 7.70 2ts1A1 ALA 150 HA 0.02 0.09 0.55 -0.75 4.34 4.25 2ts1A1 ALA 150 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2ts1A1 LYS 151 H -0.05 0.28 -0.49 -0.55 8.42 7.60 2ts1A1 LYS 151 HA -0.04 0.03 0.43 -0.75 4.32 3.98 2ts1A1 LYS 151 HB2 -0.03 0.11 0.07 -0.04 1.87 1.97 2ts1A1 LYS 151 HB3 -0.03 -0.22 -0.05 -0.04 1.79 1.44 2ts1A1 LYS 151 HG2 -0.25 0.17 0.12 -0.04 1.46 1.46 2ts1A1 LYS 151 HG3 -0.17 -0.02 0.03 -0.04 1.46 1.27 2ts1A1 LYS 151 HD2 -0.08 -0.24 0.04 -0.04 1.69 1.37 2ts1A1 LYS 151 HD3 -0.22 0.05 0.00 -0.04 1.68 1.47 2ts1A1 LYS 151 HE2 -0.48 0.04 -0.07 -0.04 2.99 2.44 2ts1A1 LYS 151 HE3 -0.11 0.04 -0.04 -0.04 2.99 2.84 2ts1A1 GLU 152 H 0.04 0.14 0.19 -0.55 8.60 8.43 2ts1A1 GLU 152 HA 0.03 0.15 0.29 -0.75 4.29 4.01 2ts1A1 GLU 152 HB2 0.06 0.09 0.15 -0.04 2.09 2.34 2ts1A1 GLU 152 HB3 0.07 -0.13 0.16 -0.04 1.99 2.05 2ts1A1 GLU 152 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 2ts1A1 GLU 152 HG3 0.03 0.01 -0.36 -0.04 2.34 1.98 2ts1A1 SER 153 H 0.03 0.01 -0.18 -0.55 8.46 7.78 2ts1A1 SER 153 HA 0.02 0.08 0.28 -0.75 4.49 4.12 2ts1A1 SER 153 HB2 0.00 0.06 -0.17 -0.04 3.95 3.80 2ts1A1 SER 153 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 2ts1A1 VAL 154 H 0.04 0.25 -0.46 -0.55 8.24 7.51 2ts1A1 VAL 154 HA 0.09 0.12 0.64 -0.75 4.13 4.22 2ts1A1 VAL 154 HB 0.11 0.12 0.11 -0.04 2.12 2.41 2ts1A1 VAL 154 HG13 0.32 0.00 -0.09 -0.04 0.97 1.17 2ts1A1 VAL 154 HG23 0.09 -0.03 -0.13 -0.04 0.95 0.84 2ts1A1 GLN 155 H 0.04 0.86 0.02 -0.55 8.47 8.84 2ts1A1 GLN 155 HA 0.04 0.05 0.35 -0.75 4.36 4.04 2ts1A1 GLN 155 HB2 0.03 -0.01 -0.10 -0.04 2.15 2.03 2ts1A1 GLN 155 HB3 0.02 -0.04 -0.05 -0.04 2.02 1.91 2ts1A1 GLN 155 HG2 0.03 0.12 0.10 -0.04 2.40 2.61 2ts1A1 GLN 155 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 2ts1A1 GLN 155 HE21 0.03 -0.11 -0.02 -0.04 6.97 6.83 2ts1A1 GLN 155 HE22 0.04 0.35 -0.08 -0.04 7.69 7.96 2ts1A1 SER 156 H 0.03 0.42 -0.23 -0.55 8.46 8.13 2ts1A1 SER 156 HA 0.02 -0.06 0.31 -0.75 4.49 4.00 2ts1A1 SER 156 HB2 0.02 0.10 0.09 -0.04 3.95 4.12 2ts1A1 SER 156 HB3 0.03 0.03 -0.36 -0.04 3.93 3.59 2ts1A1 ARG 157 H 0.03 0.62 -0.68 -0.55 8.46 7.88 2ts1A1 ARG 157 HA 0.02 0.11 0.98 -0.75 4.34 4.69 2ts1A1 ARG 157 HB2 0.04 0.02 -0.04 -0.04 1.90 1.89 2ts1A1 ARG 157 HB3 0.03 0.08 -0.04 -0.04 1.80 1.83 2ts1A1 ARG 157 HG2 0.02 -0.14 -0.38 -0.04 1.67 1.13 2ts1A1 ARG 157 HG3 0.03 0.04 -0.02 -0.04 1.67 1.68 2ts1A1 ARG 157 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 2ts1A1 ARG 157 HD3 0.01 0.21 -0.06 -0.04 3.22 3.34 2ts1A1 ILE 158 H 0.02 0.43 0.11 -0.55 8.25 8.26 2ts1A1 ILE 158 HA 0.00 0.07 0.45 -0.75 4.18 3.95 2ts1A1 GLU 159 H 0.01 0.07 -0.17 -0.55 8.60 7.97 2ts1A1 GLU 159 HA 0.00 0.10 0.53 -0.75 4.29 4.17 2ts1A1 THR 160 H 0.01 -0.05 -0.10 -0.55 8.28 7.59 2ts1A1 THR 160 HA 0.01 -0.01 0.44 -0.75 4.39 4.07 2ts1A1 GLY 161 H 0.01 0.42 -0.17 -0.55 8.43 8.14 2ts1A1 GLY 161 HA2 0.01 -0.00 0.21 -0.51 4.01 3.72 2ts1A1 GLY 161 HA3 0.01 0.08 0.63 -0.51 4.01 4.23 2ts1A1 ILE 162 H 0.01 0.23 0.08 -0.55 8.25 8.03 2ts1A1 ILE 162 HA 0.04 0.01 0.53 -0.75 4.18 4.01 2ts1A1 ILE 162 HB 0.04 0.27 -0.23 -0.04 1.89 1.94 2ts1A1 ILE 162 HG12 0.11 0.08 -0.15 -0.04 1.49 1.49 2ts1A1 ILE 162 HG13 0.06 -0.05 0.02 -0.04 1.21 1.21 2ts1A1 ILE 162 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 2ts1A1 ILE 162 HD13 0.11 0.02 -0.18 -0.04 0.88 0.79 2ts1A1 SER 163 H 0.06 0.12 0.12 -0.55 8.46 8.22 2ts1A1 SER 163 HA 0.08 0.17 0.57 -0.75 4.49 4.55 2ts1A1 SER 163 HB2 0.11 -0.09 0.16 -0.04 3.95 4.09 2ts1A1 SER 163 HB3 0.07 0.14 0.14 -0.04 3.93 4.23 2ts1A1 PHE 164 H 0.24 0.19 0.18 -0.55 8.34 8.41 2ts1A1 PHE 164 HA 0.16 0.13 0.46 -0.75 4.62 4.61 2ts1A1 PHE 164 HB2 0.04 0.08 0.12 -0.04 3.15 3.35 2ts1A1 PHE 164 HB3 0.06 -0.01 0.14 -0.04 3.06 3.21 2ts1A1 PHE 164 HD2 0.11 0.00 -0.06 -0.04 7.28 7.29 2ts1A1 PHE 164 HE2 0.14 0.02 -0.05 -0.04 7.38 7.45 2ts1A1 PHE 164 HZ 0.14 0.02 -0.04 -0.04 7.32 7.40 2ts1A1 THR 165 H 0.17 0.07 -0.14 -0.55 8.28 7.83 2ts1A1 THR 165 HA 0.00 0.07 0.32 -0.75 4.39 4.02 2ts1A1 THR 165 HB 0.07 -0.07 0.07 -0.04 4.32 4.36 2ts1A1 THR 165 HG23 0.05 0.05 -0.03 -0.04 1.22 1.25 2ts1A1 GLU 166 H 0.07 0.05 -0.17 -0.55 8.60 8.00 2ts1A1 GLU 166 HA 0.08 0.22 0.49 -0.75 4.29 4.32 2ts1A1 GLU 166 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 2ts1A1 GLU 166 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 2ts1A1 GLU 166 HG2 0.02 0.36 0.03 -0.04 2.34 2.71 2ts1A1 GLU 166 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 2ts1A1 PHE 167 H 0.15 0.39 -0.33 -0.55 8.34 8.00 2ts1A1 PHE 167 HA -0.02 0.02 0.29 -0.75 4.62 4.16 2ts1A1 PHE 167 HB2 0.00 0.06 -0.02 -0.04 3.15 3.15 2ts1A1 PHE 167 HB3 -0.09 0.03 0.11 -0.04 3.06 3.07 2ts1A1 PHE 167 HD2 -0.04 0.01 -0.08 -0.04 7.28 7.13 2ts1A1 PHE 167 HE2 0.06 -0.00 -0.16 -0.04 7.38 7.24 2ts1A1 PHE 167 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.30 2ts1A1 SER 168 H -0.16 0.46 -0.33 -0.55 8.46 7.89 2ts1A1 SER 168 HA -0.31 0.05 0.47 -0.75 4.49 3.95 2ts1A1 SER 168 HB2 -0.30 0.20 0.07 -0.04 3.95 3.88 2ts1A1 SER 168 HB3 -0.17 -0.09 -0.03 -0.04 3.93 3.60 2ts1A1 TYR 169 H 0.05 0.43 -0.38 -0.55 8.29 7.83 2ts1A1 TYR 169 HA -0.06 -0.01 0.31 -0.75 4.56 4.05 2ts1A1 TYR 169 HB2 -0.03 0.24 0.06 -0.04 3.06 3.28 2ts1A1 TYR 169 HB3 -0.05 0.05 0.04 -0.04 2.98 2.97 2ts1A1 TYR 169 HD2 -0.02 0.06 -0.29 -0.04 7.15 6.86 2ts1A1 TYR 169 HE2 0.02 0.03 -0.07 -0.04 6.85 6.78 2ts1A1 MET 170 H 0.00 0.32 -0.39 -0.55 8.47 7.85 2ts1A1 MET 170 HA 0.01 -0.06 0.40 -0.75 4.52 4.12 2ts1A1 MET 170 HB2 -0.07 -0.05 0.02 -0.04 2.15 2.02 2ts1A1 MET 170 HB3 -0.04 0.03 0.03 -0.04 2.03 2.00 2ts1A1 MET 170 HG2 -0.32 0.15 -0.00 -0.04 2.63 2.43 2ts1A1 MET 170 HG3 -0.32 0.02 -0.31 -0.04 2.56 1.91 2ts1A1 MET 170 HE3 -0.29 0.06 0.04 -0.04 2.10 1.87 2ts1A1 MET 171 H -0.16 0.39 -0.30 -0.55 8.47 7.86 2ts1A1 MET 171 HA -0.25 0.08 0.39 -0.75 4.52 3.99 2ts1A1 MET 171 HB2 0.30 0.09 0.01 -0.04 2.15 2.51 2ts1A1 MET 171 HB3 0.03 -0.00 -0.07 -0.04 2.03 1.95 2ts1A1 MET 171 HG2 -0.21 -0.02 0.03 -0.04 2.63 2.39 2ts1A1 MET 171 HG3 -0.00 -0.00 -0.03 -0.04 2.56 2.48 2ts1A1 MET 171 HE3 -0.98 -0.02 -0.17 -0.04 2.10 0.89 2ts1A1 LEU 172 H -0.08 0.38 -0.19 -0.55 8.37 7.93 2ts1A1 LEU 172 HA 0.17 0.06 0.46 -0.75 4.35 4.28 2ts1A1 LEU 172 HB2 -0.35 0.16 0.14 -0.04 1.64 1.56 2ts1A1 LEU 172 HB3 -0.13 -0.12 -0.04 -0.04 1.64 1.31 2ts1A1 LEU 172 HG -0.21 0.10 -0.05 -0.04 1.64 1.43 2ts1A1 LEU 172 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.54 2ts1A1 LEU 172 HD23 -0.30 -0.00 -0.09 -0.04 0.89 0.46 2ts1A1 GLN 173 H -0.23 0.48 -0.05 -0.55 8.47 8.12 2ts1A1 GLN 173 HA 0.07 -0.04 0.40 -0.75 4.36 4.03 2ts1A1 GLN 173 HB2 -0.09 -0.05 0.05 -0.04 2.15 2.02 2ts1A1 GLN 173 HB3 0.02 0.15 0.09 -0.04 2.02 2.23 2ts1A1 GLN 173 HG2 0.09 0.13 -0.19 -0.04 2.40 2.39 2ts1A1 GLN 173 HG3 0.14 -0.06 -0.02 -0.04 2.39 2.40 2ts1A1 GLN 173 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.82 2ts1A1 GLN 173 HE22 -0.04 0.06 -0.14 -0.04 7.69 7.52 2ts1A1 ALA 174 H 0.04 0.55 -0.27 -0.55 8.40 8.17 2ts1A1 ALA 174 HA 0.17 -0.07 0.26 -0.75 4.34 3.95 2ts1A1 ALA 174 HB3 0.09 0.08 -0.01 -0.04 1.41 1.54 2ts1A1 TYR 175 H 0.28 0.53 -0.30 -0.55 8.29 8.25 2ts1A1 TYR 175 HA 0.10 0.03 0.41 -0.75 4.56 4.35 2ts1A1 TYR 175 HB2 0.20 0.11 0.10 -0.04 3.06 3.42 2ts1A1 TYR 175 HB3 0.20 0.07 0.13 -0.04 2.98 3.34 2ts1A1 TYR 175 HD2 0.22 0.00 -0.09 -0.04 7.15 7.25 2ts1A1 TYR 175 HE2 0.25 0.05 -0.12 -0.04 6.85 6.99 2ts1A1 ASP 176 H 0.26 0.44 -0.16 -0.55 8.40 8.39 2ts1A1 ASP 176 HA 0.26 -0.01 0.40 -0.75 4.63 4.52 2ts1A1 ASP 176 HB2 0.23 0.13 0.10 -0.04 2.71 3.14 2ts1A1 ASP 176 HB3 0.16 -0.05 -0.10 -0.04 2.70 2.66 2ts1A1 PHE 177 H 0.27 0.54 -0.19 -0.55 8.34 8.41 2ts1A1 PHE 177 HA 0.06 -0.02 0.33 -0.75 4.62 4.24 2ts1A1 PHE 177 HB2 0.18 -0.03 0.07 -0.04 3.15 3.33 2ts1A1 PHE 177 HB3 0.04 0.13 0.11 -0.04 3.06 3.31 2ts1A1 PHE 177 HD2 0.08 -0.07 -0.03 -0.04 7.28 7.22 2ts1A1 PHE 177 HE2 0.06 0.03 -0.30 -0.04 7.38 7.12 2ts1A1 PHE 177 HZ 0.05 0.11 -0.27 -0.04 7.32 7.18 2ts1A1 LEU 178 H 0.01 0.47 -0.15 -0.55 8.37 8.16 2ts1A1 LEU 178 HA -0.16 0.06 0.37 -0.75 4.35 3.85 2ts1A1 LEU 178 HB2 -0.12 0.03 -0.01 -0.04 1.64 1.49 2ts1A1 LEU 178 HB3 -0.15 0.07 0.10 -0.04 1.64 1.63 2ts1A1 LEU 178 HG -0.16 -0.04 -0.30 -0.04 1.64 1.10 2ts1A1 LEU 178 HD13 -0.18 0.00 -0.03 -0.04 0.93 0.68 2ts1A1 LEU 178 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2ts1A1 ARG 179 H -0.41 0.54 -0.12 -0.55 8.46 7.91 2ts1A1 ARG 179 HA -0.37 0.06 0.49 -0.75 4.34 3.77 2ts1A1 ARG 179 HB2 -0.94 0.11 0.13 -0.04 1.90 1.15 2ts1A1 ARG 179 HB3 -1.23 0.00 -0.07 -0.04 1.80 0.46 2ts1A1 ARG 179 HG2 -0.54 0.02 -0.02 -0.04 1.67 1.09 2ts1A1 ARG 179 HG3 -0.98 -0.01 -0.03 -0.04 1.67 0.61 2ts1A1 ARG 179 HD2 -0.32 0.02 0.02 -0.04 3.22 2.90 2ts1A1 ARG 179 HD3 -0.26 0.01 -0.02 -0.04 3.22 2.90 2ts1A1 LEU 180 H -0.30 0.54 -0.20 -0.55 8.37 7.86 2ts1A1 LEU 180 HA -0.26 -0.01 0.43 -0.75 4.35 3.76 2ts1A1 LEU 180 HB2 -0.22 0.22 0.08 -0.04 1.64 1.68 2ts1A1 LEU 180 HB3 -0.18 -0.02 -0.10 -0.04 1.64 1.30 2ts1A1 LEU 180 HG -0.43 0.04 -0.06 -0.04 1.64 1.15 2ts1A1 LEU 180 HD13 -0.74 -0.03 -0.18 -0.04 0.93 -0.07 2ts1A1 LEU 180 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.54 2ts1A1 TYR 181 H 0.07 0.58 -0.12 -0.55 8.29 8.27 2ts1A1 TYR 181 HA -0.01 0.20 0.47 -0.75 4.56 4.47 2ts1A1 TYR 181 HB2 -0.16 0.03 0.05 -0.04 3.06 2.93 2ts1A1 TYR 181 HB3 -0.17 0.09 0.19 -0.04 2.98 3.05 2ts1A1 TYR 181 HD2 -0.14 0.10 -0.08 -0.04 7.15 6.98 2ts1A1 TYR 181 HE2 -0.12 0.01 -0.13 -0.04 6.85 6.57 2ts1A1 GLU 182 H -0.02 0.48 -0.21 -0.55 8.60 8.30 2ts1A1 GLU 182 HA -0.08 0.09 0.49 -0.75 4.29 4.03 2ts1A1 GLU 182 HB2 -0.12 0.06 0.20 -0.04 2.09 2.18 2ts1A1 GLU 182 HB3 -0.09 -0.05 -0.01 -0.04 1.99 1.80 2ts1A1 GLU 182 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2ts1A1 GLU 182 HG3 0.08 0.04 0.01 -0.04 2.34 2.42 2ts1A1 THR 183 H -0.18 0.64 0.10 -0.55 8.28 8.29 2ts1A1 THR 183 HA -0.10 0.12 0.60 -0.75 4.39 4.25 2ts1A1 THR 183 HB -0.12 -0.05 0.07 -0.04 4.32 4.18 2ts1A1 THR 183 HG23 -0.20 0.03 0.06 -0.04 1.22 1.06 2ts1A1 GLU 184 H -0.13 0.29 -0.31 -0.55 8.60 7.90 2ts1A1 GLU 184 HA -0.06 0.23 0.92 -0.75 4.29 4.62 2ts1A1 GLU 184 HB2 -0.07 0.08 0.04 -0.04 2.09 2.09 2ts1A1 GLU 184 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 2ts1A1 GLU 184 HG2 -0.10 -0.09 -0.26 -0.04 2.34 1.84 2ts1A1 GLU 184 HG3 -0.04 -0.09 -0.09 -0.04 2.34 2.08 2ts1A1 GLY 185 H -0.16 0.23 -0.24 -0.55 8.43 7.71 2ts1A1 GLY 185 HA2 -0.28 0.14 0.34 -0.51 4.01 3.70 2ts1A1 GLY 185 HA3 -0.12 0.01 0.42 -0.51 4.01 3.80 2ts1A1 CYS 186 H -0.07 0.45 -0.15 -0.55 8.50 8.17 2ts1A1 CYS 186 HA 0.07 0.11 0.38 -0.75 4.58 4.38 2ts1A1 CYS 186 HB2 0.05 0.01 -0.24 -0.04 2.97 2.76 2ts1A1 CYS 186 HB3 0.16 -0.12 -0.55 -0.04 2.97 2.42 2ts1A1 ARG 187 H 0.13 0.58 0.42 -0.55 8.46 9.04 2ts1A1 ARG 187 HA 0.28 0.19 1.01 -0.75 4.34 5.06 2ts1A1 ARG 187 HB2 0.13 -0.03 0.13 -0.04 1.90 2.09 2ts1A1 ARG 187 HB3 0.25 -0.07 0.14 -0.04 1.80 2.09 2ts1A1 ARG 187 HG2 -0.01 0.16 -0.24 -0.04 1.67 1.54 2ts1A1 ARG 187 HG3 0.06 -0.03 0.07 -0.04 1.67 1.73 2ts1A1 ARG 187 HD2 0.13 -0.07 0.08 -0.04 3.22 3.33 2ts1A1 ARG 187 HD3 0.16 0.08 0.16 -0.04 3.22 3.58 2ts1A1 LEU 188 H 0.18 0.34 0.26 -0.55 8.37 8.61 2ts1A1 LEU 188 HA 0.23 0.25 0.81 -0.75 4.35 4.89 2ts1A1 LEU 188 HB2 0.10 0.07 -0.17 -0.04 1.64 1.60 2ts1A1 LEU 188 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.52 2ts1A1 LEU 188 HG -0.18 -0.03 -0.46 -0.04 1.64 0.93 2ts1A1 LEU 188 HD13 0.06 -0.01 -0.26 -0.04 0.93 0.68 2ts1A1 LEU 188 HD23 -0.45 0.00 -0.18 -0.04 0.89 0.22 2ts1A1 GLN 189 H -0.08 0.50 0.30 -0.55 8.47 8.64 2ts1A1 GLN 189 HA -0.56 0.22 1.19 -0.75 4.36 4.45 2ts1A1 GLN 189 HB2 -1.48 0.02 -0.01 -0.04 2.15 0.64 2ts1A1 GLN 189 HB3 -0.62 -0.07 0.08 -0.04 2.02 1.36 2ts1A1 GLN 189 HG2 -0.53 0.09 -0.25 -0.04 2.40 1.67 2ts1A1 GLN 189 HG3 -1.31 0.04 0.01 -0.04 2.39 1.09 2ts1A1 GLN 189 HE21 -0.16 -0.01 -0.07 -0.04 6.97 6.68 2ts1A1 GLN 189 HE22 -0.99 0.07 -0.04 -0.04 7.69 6.70 2ts1A1 ILE 190 H -0.40 0.64 0.39 -0.55 8.25 8.33 2ts1A1 ILE 190 HA -0.12 0.37 1.14 -0.75 4.18 4.82 2ts1A1 ILE 190 HB -0.05 0.03 0.10 -0.04 1.89 1.93 2ts1A1 ILE 190 HG12 -0.18 0.02 -0.03 -0.04 1.49 1.26 2ts1A1 ILE 190 HG13 -0.09 -0.09 -0.22 -0.04 1.21 0.77 2ts1A1 ILE 190 HG23 -0.23 -0.00 -0.20 -0.04 0.93 0.46 2ts1A1 ILE 190 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 2ts1A1 GLY 191 H -0.05 0.51 0.46 -0.55 8.43 8.80 2ts1A1 GLY 191 HA2 -0.15 0.04 0.55 -0.51 4.01 3.94 2ts1A1 GLY 191 HA3 -0.11 -0.01 0.43 -0.51 4.01 3.80 2ts1A1 GLY 192 H -0.06 0.11 0.20 -0.55 8.43 8.13 2ts1A1 GLY 192 HA2 -0.03 0.26 0.67 -0.51 4.01 4.40 2ts1A1 GLY 192 HA3 -0.02 0.05 0.39 -0.51 4.01 3.91 2ts1A1 SER 193 H -0.01 0.28 0.21 -0.55 8.46 8.39 2ts1A1 SER 193 HA 0.01 0.10 0.28 -0.75 4.49 4.13 2ts1A1 SER 193 HB2 -0.00 -0.06 0.15 -0.04 3.95 3.99 2ts1A1 SER 193 HB3 -0.00 0.04 -0.10 -0.04 3.93 3.83 2ts1A1 ASP 194 H 0.02 0.09 -0.23 -0.55 8.40 7.73 2ts1A1 ASP 194 HA 0.05 0.15 0.57 -0.75 4.63 4.65 2ts1A1 ASP 194 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.59 2ts1A1 ASP 194 HB3 0.01 0.07 0.01 -0.04 2.70 2.74 2ts1A1 GLN 195 H 0.05 0.53 -0.35 -0.55 8.47 8.16 2ts1A1 GLN 195 HA 0.04 0.08 0.59 -0.75 4.36 4.31 2ts1A1 GLN 195 HB2 0.00 0.23 -0.03 -0.04 2.15 2.31 2ts1A1 GLN 195 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 2ts1A1 GLN 195 HG2 -0.01 -0.09 -0.07 -0.04 2.40 2.18 2ts1A1 GLN 195 HG3 -0.06 0.00 0.08 -0.04 2.39 2.37 2ts1A1 GLN 195 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 2ts1A1 GLN 195 HE22 -0.01 -0.00 -0.20 -0.04 7.69 7.43 2ts1A1 TRP 196 H 0.26 0.30 -0.37 -0.55 7.97 7.61 2ts1A1 TRP 196 HA 0.00 0.07 0.21 -0.75 4.62 4.15 2ts1A1 TRP 196 HB2 -0.00 0.16 0.06 -0.04 3.23 3.41 2ts1A1 TRP 196 HB3 -0.00 -0.07 0.07 -0.04 3.23 3.19 2ts1A1 TRP 196 HD1 0.01 -0.03 -0.12 -0.04 7.22 7.04 2ts1A1 TRP 196 HE1 0.03 0.06 -0.07 -0.04 10.20 10.18 2ts1A1 TRP 196 HE3 0.01 -0.01 -0.18 -0.04 7.59 7.37 2ts1A1 TRP 196 HZ2 0.04 0.09 -0.08 -0.04 7.44 7.45 2ts1A1 TRP 196 HZ3 0.03 0.04 -0.48 -0.04 7.13 6.68 2ts1A1 TRP 196 HH2 0.05 0.03 -0.60 -0.04 7.19 6.63 2ts1A1 GLY 197 H 0.17 0.15 -0.16 -0.55 8.43 8.05 2ts1A1 GLY 197 HA2 -0.08 0.12 0.36 -0.51 4.01 3.91 2ts1A1 GLY 197 HA3 0.01 -0.01 0.24 -0.51 4.01 3.75 2ts1A1 ASN 198 H -0.00 0.17 -0.30 -0.55 8.53 7.86 2ts1A1 ASN 198 HA 0.00 0.09 0.47 -0.75 4.76 4.57 2ts1A1 ASN 198 HB2 0.03 0.12 0.06 -0.04 2.88 3.05 2ts1A1 ASN 198 HB3 0.06 0.01 -0.09 -0.04 2.79 2.72 2ts1A1 ASN 198 HD21 0.15 -0.03 -0.04 -0.04 7.03 7.07 2ts1A1 ASN 198 HD22 0.13 0.02 -0.03 -0.04 7.74 7.82 2ts1A1 ILE 199 H -0.10 0.44 -0.20 -0.55 8.25 7.84 2ts1A1 ILE 199 HA -0.02 0.08 0.47 -0.75 4.18 3.94 2ts1A1 ILE 199 HB -0.26 0.12 0.07 -0.04 1.89 1.77 2ts1A1 ILE 199 HG12 -0.20 0.00 -0.14 -0.04 1.49 1.11 2ts1A1 ILE 199 HG13 -0.09 0.03 -0.11 -0.04 1.21 1.01 2ts1A1 ILE 199 HG23 -0.15 -0.00 -0.15 -0.04 0.93 0.59 2ts1A1 ILE 199 HD13 -0.05 -0.01 -0.33 -0.04 0.88 0.44 2ts1A1 THR 200 H -0.42 0.63 0.04 -0.55 8.28 7.99 2ts1A1 THR 200 HA -0.21 0.06 0.37 -0.75 4.39 3.86 2ts1A1 THR 200 HB -0.20 0.03 0.05 -0.04 4.32 4.15 2ts1A1 THR 200 HG23 -1.31 0.05 -0.01 -0.04 1.22 -0.09 2ts1A1 ALA 201 H -0.01 0.30 -0.53 -0.55 8.40 7.62 2ts1A1 ALA 201 HA 0.35 0.02 0.44 -0.75 4.34 4.40 2ts1A1 ALA 201 HB3 0.02 0.04 0.06 -0.04 1.41 1.50 2ts1A1 GLY 202 H 0.12 0.32 -0.34 -0.55 8.43 7.99 2ts1A1 GLY 202 HA2 0.14 0.04 0.44 -0.51 4.01 4.12 2ts1A1 GLY 202 HA3 0.32 0.06 0.30 -0.51 4.01 4.18 2ts1A1 LEU 203 H 0.02 0.39 -0.24 -0.55 8.37 7.99 2ts1A1 LEU 203 HA -0.31 0.05 0.42 -0.75 4.35 3.76 2ts1A1 LEU 203 HB2 -0.10 0.01 0.11 -0.04 1.64 1.62 2ts1A1 LEU 203 HB3 -0.16 0.02 0.00 -0.04 1.64 1.47 2ts1A1 LEU 203 HG 0.12 0.03 -0.17 -0.04 1.64 1.58 2ts1A1 LEU 203 HD13 -0.06 -0.04 -0.25 -0.04 0.93 0.54 2ts1A1 LEU 203 HD23 -0.26 0.05 -0.27 -0.04 0.89 0.37 2ts1A1 GLU 204 H -0.01 0.54 -0.13 -0.55 8.60 8.45 2ts1A1 GLU 204 HA -0.18 0.01 0.35 -0.75 4.29 3.71 2ts1A1 GLU 204 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 2ts1A1 GLU 204 HB3 0.04 0.10 0.09 -0.04 1.99 2.18 2ts1A1 GLU 204 HG2 -0.76 -0.07 0.00 -0.04 2.34 1.47 2ts1A1 GLU 204 HG3 -0.50 0.08 -0.07 -0.04 2.34 1.80 2ts1A1 LEU 205 H 0.03 0.49 -0.18 -0.55 8.37 8.16 2ts1A1 LEU 205 HA -0.32 0.07 0.42 -0.75 4.35 3.77 2ts1A1 LEU 205 HB2 0.35 -0.02 0.03 -0.04 1.64 1.96 2ts1A1 LEU 205 HB3 0.04 0.09 0.03 -0.04 1.64 1.76 2ts1A1 LEU 205 HG -0.07 0.01 -0.27 -0.04 1.64 1.27 2ts1A1 LEU 205 HD13 -0.03 0.02 0.04 -0.04 0.93 0.91 2ts1A1 LEU 205 HD23 0.22 0.00 -0.22 -0.04 0.89 0.85 2ts1A1 ILE 206 H -0.28 0.57 -0.18 -0.55 8.25 7.81 2ts1A1 ILE 206 HA -0.37 0.03 0.46 -0.75 4.18 3.54 2ts1A1 ILE 206 HB -0.52 0.07 0.12 -0.04 1.89 1.51 2ts1A1 ILE 206 HG12 -0.69 -0.03 -0.06 -0.04 1.49 0.67 2ts1A1 ILE 206 HG13 -0.47 0.06 -0.03 -0.04 1.21 0.73 2ts1A1 ILE 206 HG23 -0.88 0.00 -0.20 -0.04 0.93 -0.19 2ts1A1 ILE 206 HD13 -1.14 -0.02 -0.21 -0.04 0.88 -0.53 2ts1A1 ARG 207 H -0.29 0.68 -0.02 -0.55 8.46 8.27 2ts1A1 ARG 207 HA -0.23 0.05 0.35 -0.75 4.34 3.75 2ts1A1 ARG 207 HB2 -0.20 0.03 0.11 -0.04 1.90 1.80 2ts1A1 ARG 207 HB3 -0.21 0.11 0.17 -0.04 1.80 1.83 2ts1A1 ARG 207 HG2 -0.16 0.00 -0.26 -0.04 1.67 1.21 2ts1A1 ARG 207 HG3 -0.15 0.01 0.06 -0.04 1.67 1.55 2ts1A1 ARG 207 HD2 -0.10 -0.04 -0.00 -0.04 3.22 3.04 2ts1A1 ARG 207 HD3 -0.12 -0.00 0.00 -0.04 3.22 3.05 2ts1A1 LYS 208 H -0.30 0.65 -0.14 -0.55 8.42 8.08 2ts1A1 LYS 208 HA -0.21 0.02 0.42 -0.75 4.32 3.79 2ts1A1 LYS 208 HB2 -0.50 0.07 0.07 -0.04 1.87 1.47 2ts1A1 LYS 208 HB3 -0.29 -0.06 0.11 -0.04 1.79 1.52 2ts1A1 LYS 208 HG2 -0.21 -0.10 0.03 -0.04 1.46 1.13 2ts1A1 LYS 208 HG3 -0.33 0.19 0.09 -0.04 1.46 1.38 2ts1A1 LYS 208 HD2 -0.31 0.18 0.10 -0.04 1.69 1.61 2ts1A1 LYS 208 HD3 -0.13 -0.05 0.05 -0.04 1.68 1.51 2ts1A1 LYS 208 HE2 -0.16 -0.07 0.03 -0.04 2.99 2.74 2ts1A1 LYS 208 HE3 -0.21 -0.05 0.02 -0.04 2.99 2.71 2ts1A1 THR 209 H -0.31 0.32 -0.45 -0.55 8.28 7.29 2ts1A1 THR 209 HA -0.24 0.12 0.87 -0.75 4.39 4.39 2ts1A1 THR 209 HB -0.24 0.03 0.13 -0.04 4.32 4.20 2ts1A1 THR 209 HG23 -0.10 -0.04 0.02 -0.04 1.22 1.06 2ts1A1 LYS 210 H -0.21 0.39 0.07 -0.55 8.42 8.11 2ts1A1 LYS 210 HA -0.10 0.20 1.12 -0.75 4.32 4.80 2ts1A1 LYS 210 HB2 -0.19 0.02 -0.03 -0.04 1.87 1.62 2ts1A1 LYS 210 HB3 -0.08 -0.06 -0.03 -0.04 1.79 1.58 2ts1A1 LYS 210 HG2 -0.28 0.07 -0.00 -0.04 1.46 1.21 2ts1A1 LYS 210 HG3 -0.20 -0.02 -0.06 -0.04 1.46 1.14 2ts1A1 LYS 210 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.56 2ts1A1 LYS 210 HD3 -0.10 0.10 -0.45 -0.04 1.68 1.20 2ts1A1 LYS 210 HE2 -0.11 -0.03 -0.07 -0.04 2.99 2.73 2ts1A1 LYS 210 HE3 0.06 0.00 -0.06 -0.04 2.99 2.95 2ts1A1 GLY 211 H -0.18 0.32 0.21 -0.55 8.43 8.23 2ts1A1 GLY 211 HA2 -0.12 0.08 0.30 -0.51 4.01 3.75 2ts1A1 GLY 211 HA3 -0.09 0.07 0.33 -0.51 4.01 3.80 2ts1A1 ARG 214 HA -0.07 -0.06 0.23 -0.75 4.34 3.68 2ts1A1 ALA 215 H -0.44 0.27 0.17 -0.55 8.40 7.85 2ts1A1 ALA 215 HA -0.14 0.25 0.84 -0.75 4.34 4.53 2ts1A1 ALA 215 HB3 -0.12 -0.00 -0.07 -0.04 1.41 1.17 2ts1A1 PHE 216 H 0.24 0.78 0.36 -0.55 8.34 9.17 2ts1A1 PHE 216 HA 0.07 0.08 0.85 -0.75 4.62 4.86 2ts1A1 PHE 216 HB2 0.07 0.06 0.03 -0.04 3.15 3.27 2ts1A1 PHE 216 HB3 0.08 -0.16 0.10 -0.04 3.06 3.04 2ts1A1 PHE 216 HD2 0.07 0.02 -0.04 -0.04 7.28 7.29 2ts1A1 PHE 216 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.22 2ts1A1 PHE 216 HZ 0.04 0.03 -0.23 -0.04 7.32 7.12 2ts1A1 GLY 217 H 0.24 0.10 0.27 -0.55 8.43 8.49 2ts1A1 GLY 217 HA2 0.03 0.40 0.87 -0.51 4.01 4.80 2ts1A1 GLY 217 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.73 2ts1A1 LEU 218 H 0.04 0.62 0.36 -0.55 8.37 8.84 2ts1A1 LEU 218 HA 0.22 0.27 0.91 -0.75 4.35 5.00 2ts1A1 LEU 218 HB2 0.13 -0.03 -0.13 -0.04 1.64 1.57 2ts1A1 LEU 218 HB3 0.06 0.00 0.02 -0.04 1.64 1.69 2ts1A1 LEU 218 HG 0.10 0.11 0.12 -0.04 1.64 1.94 2ts1A1 LEU 218 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 2ts1A1 LEU 218 HD23 0.10 -0.00 -0.26 -0.04 0.89 0.69 2ts1A1 THR 219 H 0.17 0.54 0.33 -0.55 8.28 8.76 2ts1A1 THR 219 HA 0.05 0.32 0.92 -0.75 4.39 4.93 2ts1A1 THR 219 HB 0.09 0.04 -0.33 -0.04 4.32 4.07 2ts1A1 THR 219 HG23 0.35 -0.04 -0.30 -0.04 1.22 1.19 2ts1A1 ILE 220 H -0.02 0.57 0.37 -0.55 8.25 8.63 2ts1A1 ILE 220 HA -0.09 0.50 0.72 -0.75 4.18 4.56 2ts1A1 ILE 220 HB -0.08 -0.24 0.04 -0.04 1.89 1.58 2ts1A1 ILE 220 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.39 2ts1A1 ILE 220 HG13 -0.05 -0.16 -0.14 -0.04 1.21 0.82 2ts1A1 ILE 220 HG23 -0.24 0.06 -0.00 -0.04 0.93 0.70 2ts1A1 ILE 220 HD13 -0.04 0.11 -0.03 -0.04 0.88 0.88 2ts1A1 PRO 221 HA -0.06 -0.08 0.53 -0.51 4.44 4.32 2ts1A1 PRO 221 HB2 -0.04 0.14 -0.01 -0.04 2.28 2.33 2ts1A1 PRO 221 HB3 -0.07 -0.01 0.01 -0.04 2.02 1.91 2ts1A1 PRO 221 HG2 -0.20 0.05 0.01 -0.04 2.03 1.85 2ts1A1 PRO 221 HG3 -0.11 0.20 -0.07 -0.04 2.03 2.01 2ts1A1 PRO 221 HD2 -0.26 0.11 0.11 -0.04 3.68 3.61 2ts1A1 PRO 221 HD3 -0.13 0.06 -0.41 -0.04 3.65 3.13 2ts1A1 LEU 222 H -0.03 0.07 0.18 -0.55 8.37 8.04 2ts1A1 LEU 222 HA -0.00 -0.04 0.52 -0.75 4.35 4.08 2ts1A1 LEU 222 HB2 -0.00 -0.08 0.18 -0.04 1.64 1.69 2ts1A1 LEU 222 HB3 0.01 0.06 0.08 -0.04 1.64 1.75 2ts1A1 LEU 222 HG 0.02 -0.08 0.09 -0.04 1.64 1.62 2ts1A1 LEU 222 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2ts1A1 LEU 222 HD23 0.05 -0.02 0.02 -0.04 0.89 0.91 2ts1A1 VAL 223 H 0.01 0.04 0.20 -0.55 8.24 7.95 2ts1A1 VAL 223 HA 0.15 0.14 0.50 -0.75 4.13 4.16 2ts1A1 VAL 223 HB -0.31 -0.10 0.14 -0.04 2.12 1.80 2ts1A1 VAL 223 HG13 -0.50 0.03 -0.07 -0.04 0.97 0.40 2ts1A1 VAL 223 HG23 -0.14 0.01 0.07 -0.04 0.95 0.86 2ts1A1 THR 224 H 0.11 0.18 0.17 -0.55 8.28 8.20 2ts1A1 THR 224 HA 0.11 0.16 0.84 -0.75 4.39 4.74 2ts1A1 THR 224 HB 0.04 0.04 0.02 -0.04 4.32 4.37 2ts1A1 THR 224 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 2ts1A1 LYS 225 H 0.08 0.30 0.19 -0.55 8.42 8.44 2ts1A1 LYS 225 HA 0.09 0.15 0.77 -0.75 4.32 4.58 2ts1A1 LYS 225 HB2 0.08 0.06 0.05 -0.04 1.87 2.01 2ts1A1 LYS 225 HB3 0.06 -0.11 0.02 -0.04 1.79 1.72 2ts1A1 LYS 225 HG2 0.35 0.07 -0.12 -0.04 1.46 1.71 2ts1A1 LYS 225 HG3 0.25 0.03 -0.29 -0.04 1.46 1.41 2ts1A1 LYS 225 HD2 0.16 -0.08 -0.33 -0.04 1.69 1.39 2ts1A1 LYS 225 HD3 0.08 -0.01 -0.58 -0.04 1.68 1.13 2ts1A1 LYS 225 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.83 2ts1A1 LYS 225 HE3 0.09 0.02 -0.06 -0.04 2.99 3.00 2ts1A1 ALA 226 H -0.05 0.13 0.06 -0.55 8.40 8.00 2ts1A1 ALA 226 HA -0.03 0.17 0.38 -0.75 4.34 4.10 2ts1A1 ALA 226 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 2ts1A1 ASP 227 H -0.01 -0.02 -0.22 -0.55 8.40 7.60 2ts1A1 ASP 227 HA -0.02 0.18 0.50 -0.75 4.63 4.55 2ts1A1 ASP 227 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 2ts1A1 ASP 227 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.66 2ts1A1 GLY 228 H 0.01 0.35 -0.48 -0.55 8.43 7.76 2ts1A1 GLY 228 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 2ts1A1 GLY 228 HA3 0.00 0.10 0.33 -0.51 4.01 3.93 2ts1A1 THR 229 H 0.02 -0.12 -0.30 -0.55 8.28 7.33 2ts1A1 THR 229 HA 0.00 0.19 0.67 -0.75 4.39 4.50 2ts1A1 THR 229 HB -0.01 0.02 0.08 -0.04 4.32 4.37 2ts1A1 THR 229 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.06 2ts1A1 LYS 230 H -0.00 0.17 0.10 -0.55 8.42 8.13 2ts1A1 LYS 230 HA 0.05 0.09 0.59 -0.75 4.32 4.29 2ts1A1 LYS 230 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 2ts1A1 LYS 230 HB3 -0.04 -0.04 0.14 -0.04 1.79 1.81 2ts1A1 PHE 231 H 0.20 0.25 0.16 -0.55 8.34 8.39 2ts1A1 PHE 231 HA 0.05 -0.02 0.25 -0.75 4.62 4.15 2ts1A1 PHE 231 HB2 0.11 0.06 -0.11 -0.04 3.15 3.17 2ts1A1 PHE 231 HB3 0.04 0.07 0.10 -0.04 3.06 3.24 2ts1A1 PHE 231 HD2 0.04 -0.02 -0.11 -0.04 7.28 7.15 2ts1A1 PHE 231 HE2 -0.14 0.06 -0.13 -0.04 7.38 7.12 2ts1A1 PHE 231 HZ -0.15 0.03 -0.05 -0.04 7.32 7.11 2ts1A1 GLY 232 H -0.64 0.14 0.11 -0.55 8.43 7.50 2ts1A1 GLY 232 HA2 -0.90 0.02 0.28 -0.51 4.01 2.89 2ts1A1 GLY 232 HA3 -0.80 0.01 0.35 -0.51 4.01 3.05 2ts1A1 LYS 233 H -0.20 0.59 -0.36 -0.55 8.42 7.90 2ts1A1 LYS 233 HA -0.22 0.04 0.67 -0.75 4.32 4.05 2ts1A1 THR 234 H -0.23 0.29 0.07 -0.55 8.28 7.86 2ts1A1 THR 234 HA -0.08 0.11 0.61 -0.75 4.39 4.28 2ts1A1 THR 234 HB -0.21 0.45 0.10 -0.04 4.32 4.61 2ts1A1 THR 234 HG23 -0.09 -0.15 0.07 -0.04 1.22 1.01 2ts1A1 GLU 235 H -0.05 0.16 0.17 -0.55 8.60 8.33 2ts1A1 GLU 235 HA -0.04 0.16 0.56 -0.75 4.29 4.21 2ts1A1 SER 236 H -0.05 -0.04 -0.04 -0.55 8.46 7.78 2ts1A1 SER 236 HA -0.01 0.10 0.46 -0.75 4.49 4.28 2ts1A1 GLY 237 H -0.10 -0.02 -0.51 -0.55 8.43 7.25 2ts1A1 GLY 237 HA2 -0.10 0.06 0.23 -0.51 4.01 3.68 2ts1A1 GLY 237 HA3 -0.04 0.18 0.72 -0.51 4.01 4.36 2ts1A1 THR 238 H -0.21 0.10 0.08 -0.55 8.28 7.71 2ts1A1 THR 238 HA -0.57 0.08 0.36 -0.75 4.39 3.51 2ts1A1 THR 238 HB -1.19 0.01 0.02 -0.04 4.32 3.12 2ts1A1 THR 238 HG23 -1.73 -0.02 -0.23 -0.04 1.22 -0.80 2ts1A1 ILE 239 H -0.65 0.14 0.16 -0.55 8.25 7.35 2ts1A1 ILE 239 HA -0.21 0.17 0.72 -0.75 4.18 4.10 2ts1A1 ILE 239 HB -0.77 -0.12 0.20 -0.04 1.89 1.16 2ts1A1 ILE 239 HG12 -0.75 0.02 0.05 -0.04 1.49 0.77 2ts1A1 ILE 239 HG13 -1.62 -0.01 0.01 -0.04 1.21 -0.44 2ts1A1 ILE 239 HG23 -0.28 0.04 -0.06 -0.04 0.93 0.59 2ts1A1 ILE 239 HD13 -0.27 0.04 -0.13 -0.04 0.88 0.47 2ts1A1 TRP 240 H 0.18 0.25 0.03 -0.55 7.97 7.88 2ts1A1 TRP 240 HA 0.12 0.06 0.67 -0.75 4.62 4.72 2ts1A1 TRP 240 HB2 0.06 0.05 -0.01 -0.04 3.23 3.29 2ts1A1 TRP 240 HB3 0.05 -0.11 0.09 -0.04 3.23 3.23 2ts1A1 TRP 240 HD1 -0.01 0.12 -0.15 -0.04 7.22 7.14 2ts1A1 TRP 240 HE1 -0.04 0.06 -0.04 -0.04 10.20 10.13 2ts1A1 TRP 240 HE3 0.06 0.25 -0.30 -0.04 7.59 7.56 2ts1A1 TRP 240 HZ2 -0.06 0.03 -0.01 -0.04 7.44 7.36 2ts1A1 TRP 240 HZ3 0.05 0.17 -0.08 -0.04 7.13 7.23 2ts1A1 TRP 240 HH2 -0.05 0.03 -0.03 -0.04 7.19 7.10 2ts1A1 LEU 241 H 0.37 0.38 0.09 -0.55 8.37 8.67 2ts1A1 LEU 241 HA 0.10 0.18 0.48 -0.75 4.35 4.36 2ts1A1 LEU 241 HB2 0.16 -0.07 -0.10 -0.04 1.64 1.58 2ts1A1 LEU 241 HB3 0.12 0.12 0.04 -0.04 1.64 1.88 2ts1A1 LEU 241 HG 0.20 -0.13 -0.48 -0.04 1.64 1.19 2ts1A1 LEU 241 HD13 0.11 0.01 -0.15 -0.04 0.93 0.85 2ts1A1 LEU 241 HD23 0.25 0.03 -0.29 -0.04 0.89 0.84 2ts1A1 ASP 242 H 0.28 0.00 -0.15 -0.55 8.40 7.98 2ts1A1 ASP 242 HA 0.08 0.18 0.69 -0.75 4.63 4.82 2ts1A1 ASP 242 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 2ts1A1 ASP 242 HB3 0.00 -0.05 0.10 -0.04 2.70 2.71 2ts1A1 LYS 243 H 0.10 0.26 0.13 -0.55 8.42 8.35 2ts1A1 LYS 243 HA 0.02 0.47 0.32 -0.75 4.32 4.38 2ts1A1 LYS 243 HB2 -0.20 -0.04 0.16 -0.04 1.87 1.75 2ts1A1 LYS 243 HB3 0.01 0.11 0.12 -0.04 1.79 1.99 2ts1A1 LYS 243 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 2ts1A1 LYS 243 HG3 -0.02 -0.01 -0.16 -0.04 1.46 1.23 2ts1A1 LYS 243 HD2 -0.05 -0.01 0.06 -0.04 1.69 1.65 2ts1A1 LYS 243 HD3 0.03 0.08 0.07 -0.04 1.68 1.82 2ts1A1 LYS 243 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2ts1A1 LYS 243 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 2ts1A1 GLU 244 H 0.02 -0.00 -0.46 -0.55 8.60 7.61 2ts1A1 GLU 244 HA 0.00 0.18 0.51 -0.75 4.29 4.23 2ts1A1 GLU 244 HB2 -0.02 -0.06 -0.04 -0.04 2.09 1.93 2ts1A1 GLU 244 HB3 -0.03 0.05 0.00 -0.04 1.99 1.97 2ts1A1 GLU 244 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 2ts1A1 GLU 244 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.22 2ts1A1 LYS 245 H 0.04 0.29 -0.39 -0.55 8.42 7.80 2ts1A1 LYS 245 HA -0.05 0.20 0.77 -0.75 4.32 4.49 2ts1A1 LYS 245 HB2 -0.04 -0.01 0.01 -0.04 1.87 1.78 2ts1A1 LYS 245 HB3 -0.34 0.03 0.01 -0.04 1.79 1.44 2ts1A1 LYS 245 HG2 -0.28 0.08 -0.13 -0.04 1.46 1.08 2ts1A1 LYS 245 HG3 -0.20 -0.10 -0.10 -0.04 1.46 1.02 2ts1A1 LYS 245 HD2 -0.60 -0.02 -0.11 -0.04 1.69 0.92 2ts1A1 LYS 245 HD3 -1.02 -0.06 -0.06 -0.04 1.68 0.50 2ts1A1 LYS 245 HE2 -2.16 0.03 -0.04 -0.04 2.99 0.78 2ts1A1 LYS 245 HE3 -0.66 0.06 -0.02 -0.04 2.99 2.33 2ts1A1 THR 246 H 0.16 0.56 -0.02 -0.55 8.28 8.43 2ts1A1 THR 246 HA 0.16 0.13 0.76 -0.75 4.39 4.69 2ts1A1 THR 246 HB 0.32 0.20 0.09 -0.04 4.32 4.89 2ts1A1 THR 246 HG23 0.20 -0.01 -0.14 -0.04 1.22 1.24 2ts1A1 SER 247 H 0.11 0.11 0.00 -0.55 8.46 8.14 2ts1A1 SER 247 HA 0.00 0.42 0.55 -0.75 4.49 4.70 2ts1A1 SER 247 HB2 0.07 0.02 0.12 -0.04 3.95 4.13 2ts1A1 SER 247 HB3 0.08 0.13 0.10 -0.04 3.93 4.19 2ts1A1 PRO 248 HA -0.05 0.10 0.37 -0.51 4.44 4.35 2ts1A1 PRO 248 HB2 -0.00 0.06 0.07 -0.04 2.28 2.37 2ts1A1 PRO 248 HB3 -0.11 0.06 0.03 -0.04 2.02 1.96 2ts1A1 PRO 248 HG2 -0.14 0.06 0.12 -0.04 2.03 2.03 2ts1A1 PRO 248 HG3 -0.62 0.09 0.12 -0.04 2.03 1.59 2ts1A1 PRO 248 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 2ts1A1 PRO 248 HD3 -0.12 0.27 0.33 -0.04 3.65 4.09 2ts1A1 TYR 249 H 0.19 0.13 -0.25 -0.55 8.29 7.81 2ts1A1 TYR 249 HA 0.11 0.11 0.49 -0.75 4.56 4.52 2ts1A1 TYR 249 HB2 0.02 0.05 0.03 -0.04 3.06 3.12 2ts1A1 TYR 249 HB3 0.05 -0.05 0.04 -0.04 2.98 2.98 2ts1A1 TYR 249 HD2 0.05 0.04 -0.04 -0.04 7.15 7.16 2ts1A1 TYR 249 HE2 0.07 0.01 -0.10 -0.04 6.85 6.78 2ts1A1 GLU 250 H 0.10 0.10 -0.19 -0.55 8.60 8.06 2ts1A1 GLU 250 HA -0.26 0.07 0.35 -0.75 4.29 3.70 2ts1A1 GLU 250 HB2 0.10 0.10 0.01 -0.04 2.09 2.25 2ts1A1 GLU 250 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 2ts1A1 GLU 250 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 2ts1A1 GLU 250 HG3 0.13 -0.07 0.04 -0.04 2.34 2.40 2ts1A1 PHE 251 H 0.28 0.60 -0.23 -0.55 8.34 8.44 2ts1A1 PHE 251 HA 0.12 -0.00 0.30 -0.75 4.62 4.29 2ts1A1 PHE 251 HB2 0.32 0.11 -0.12 -0.04 3.15 3.42 2ts1A1 PHE 251 HB3 0.34 0.05 0.07 -0.04 3.06 3.48 2ts1A1 PHE 251 HD2 0.36 0.04 -0.15 -0.04 7.28 7.49 2ts1A1 PHE 251 HE2 0.21 -0.04 -0.37 -0.04 7.38 7.13 2ts1A1 PHE 251 HZ 0.30 0.00 -0.13 -0.04 7.32 7.46 2ts1A1 TYR 252 H 0.49 0.61 -0.16 -0.55 8.29 8.67 2ts1A1 TYR 252 HA 0.34 -0.00 0.36 -0.75 4.56 4.50 2ts1A1 TYR 252 HB2 0.26 0.02 0.12 -0.04 3.06 3.42 2ts1A1 TYR 252 HB3 0.12 0.17 0.20 -0.04 2.98 3.43 2ts1A1 TYR 252 HD2 0.13 0.04 -0.15 -0.04 7.15 7.13 2ts1A1 TYR 252 HE2 0.11 -0.01 -0.13 -0.04 6.85 6.78 2ts1A1 GLN 253 H 0.05 0.52 -0.17 -0.55 8.47 8.31 2ts1A1 GLN 253 HA -0.06 0.02 0.41 -0.75 4.36 3.97 2ts1A1 GLN 253 HB2 -0.21 0.03 0.16 -0.04 2.15 2.08 2ts1A1 GLN 253 HB3 -0.12 -0.05 -0.02 -0.04 2.02 1.79 2ts1A1 GLN 253 HG2 -0.13 0.12 0.05 -0.04 2.40 2.39 2ts1A1 GLN 253 HG3 -0.74 -0.06 -0.06 -0.04 2.39 1.50 2ts1A1 GLN 253 HE21 0.21 -0.00 -0.03 -0.04 6.97 7.11 2ts1A1 GLN 253 HE22 0.39 0.06 -0.05 -0.04 7.69 8.04 2ts1A1 PHE 254 H -0.02 0.60 -0.20 -0.55 8.34 8.17 2ts1A1 PHE 254 HA -0.29 -0.03 0.34 -0.75 4.62 3.88 2ts1A1 PHE 254 HB2 -0.37 -0.03 0.09 -0.04 3.15 2.80 2ts1A1 PHE 254 HB3 -0.62 0.23 0.17 -0.04 3.06 2.81 2ts1A1 PHE 254 HD2 -1.38 0.04 -0.07 -0.04 7.28 5.83 2ts1A1 PHE 254 HE2 -1.55 -0.03 -0.10 -0.04 7.38 5.66 2ts1A1 PHE 254 HZ -0.94 -0.11 -0.04 -0.04 7.32 6.18 2ts1A1 TRP 255 H -0.17 0.40 -0.23 -0.55 7.97 7.42 2ts1A1 TRP 255 HA -0.42 -0.02 0.42 -0.75 4.62 3.84 2ts1A1 TRP 255 HB2 -0.22 0.13 0.10 -0.04 3.23 3.19 2ts1A1 TRP 255 HB3 -0.14 -0.08 -0.12 -0.04 3.23 2.84 2ts1A1 TRP 255 HD1 -0.42 0.11 -0.18 -0.04 7.22 6.69 2ts1A1 TRP 255 HE1 -1.74 -0.03 -0.11 -0.04 10.20 8.27 2ts1A1 TRP 255 HE3 -0.06 -0.02 -0.04 -0.04 7.59 7.43 2ts1A1 TRP 255 HZ2 -0.28 -0.03 -0.04 -0.04 7.44 7.04 2ts1A1 TRP 255 HZ3 -0.23 -0.03 -0.05 -0.04 7.13 6.77 2ts1A1 TRP 255 HH2 -0.98 -0.01 -0.04 -0.04 7.19 6.12 2ts1A1 ILE 256 H -0.17 0.55 -0.05 -0.55 8.25 8.03 2ts1A1 ILE 256 HA -0.10 0.05 0.51 -0.75 4.18 3.88 2ts1A1 ILE 256 HB -0.49 0.11 0.11 -0.04 1.89 1.57 2ts1A1 ILE 256 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 2ts1A1 ILE 256 HG13 -0.09 -0.05 -0.04 -0.04 1.21 0.99 2ts1A1 ILE 256 HG23 -0.08 0.01 0.02 -0.04 0.93 0.84 2ts1A1 ILE 256 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 2ts1A1 ASN 257 H -0.22 0.52 -0.40 -0.55 8.53 7.89 2ts1A1 ASN 257 HA -0.10 0.09 0.55 -0.75 4.76 4.54 2ts1A1 ASN 257 HB2 -0.23 0.08 0.06 -0.04 2.88 2.75 2ts1A1 ASN 257 HB3 -0.13 -0.13 0.14 -0.04 2.79 2.63 2ts1A1 ASN 257 HD21 -0.06 -0.07 -0.08 -0.04 7.03 6.78 2ts1A1 ASN 257 HD22 -0.11 -0.06 -0.11 -0.04 7.74 7.42 2ts1A1 THR 258 H -0.13 0.50 -0.55 -0.55 8.28 7.56 2ts1A1 THR 258 HA -0.16 -0.07 0.53 -0.75 4.39 3.94 2ts1A1 THR 258 HB -0.02 -0.05 0.02 -0.04 4.32 4.23 2ts1A1 THR 258 HG23 -0.12 -0.01 -0.10 -0.04 1.22 0.94 2ts1A1 ASP 259 H -0.12 0.05 0.23 -0.55 8.40 8.02 2ts1A1 ASP 259 HA -0.08 0.17 0.46 -0.75 4.63 4.42 2ts1A1 ASP 259 HB2 -0.08 0.16 0.17 -0.04 2.71 2.91 2ts1A1 ASP 259 HB3 -0.11 -0.12 0.17 -0.04 2.70 2.60 2ts1A1 ASP 260 H -0.07 0.24 0.22 -0.55 8.40 8.24 2ts1A1 ASP 260 HA -0.07 0.08 0.37 -0.75 4.63 4.25 2ts1A1 ASP 260 HB2 -0.05 -0.03 0.18 -0.04 2.71 2.76 2ts1A1 ASP 260 HB3 -0.05 0.07 0.04 -0.04 2.70 2.72 2ts1A1 ARG 261 H -0.09 0.04 -0.25 -0.55 8.46 7.61 2ts1A1 ARG 261 HA -0.09 0.15 0.42 -0.75 4.34 4.07 2ts1A1 ARG 261 HB2 -0.09 -0.10 0.02 -0.04 1.90 1.69 2ts1A1 ARG 261 HB3 -0.09 0.01 -0.02 -0.04 1.80 1.66 2ts1A1 ARG 261 HG2 -0.06 0.07 0.03 -0.04 1.67 1.68 2ts1A1 ARG 261 HG3 -0.06 0.03 0.03 -0.04 1.67 1.63 2ts1A1 ARG 261 HD2 -0.04 0.08 0.01 -0.04 3.22 3.22 2ts1A1 ARG 261 HD3 -0.05 -0.07 0.03 -0.04 3.22 3.08 2ts1A1 ASP 262 H -0.21 0.44 -0.20 -0.55 8.40 7.88 2ts1A1 ASP 262 HA -0.36 0.21 0.96 -0.75 4.63 4.68 2ts1A1 ASP 262 HB2 -0.55 0.06 0.08 -0.04 2.71 2.26 2ts1A1 ASP 262 HB3 -1.51 0.06 0.06 -0.04 2.70 1.27 2ts1A1 VAL 263 H -0.22 0.45 -0.04 -0.55 8.24 7.88 2ts1A1 VAL 263 HA -0.11 0.03 0.30 -0.75 4.13 3.60 2ts1A1 VAL 263 HB -0.10 0.14 -0.10 -0.04 2.12 2.03 2ts1A1 VAL 263 HG13 -0.06 0.06 -0.06 -0.04 0.97 0.87 2ts1A1 VAL 263 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.65 2ts1A1 ILE 264 H -0.13 0.20 -0.26 -0.55 8.25 7.51 2ts1A1 ILE 264 HA -0.07 0.06 0.48 -0.75 4.18 3.90 2ts1A1 ILE 264 HB -0.10 0.06 0.03 -0.04 1.89 1.84 2ts1A1 ILE 264 HG12 -0.06 0.00 0.00 -0.04 1.49 1.39 2ts1A1 ILE 264 HG13 -0.04 0.04 0.01 -0.04 1.21 1.19 2ts1A1 ILE 264 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.80 2ts1A1 ILE 264 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.68 2ts1A1 ARG 265 H -0.24 0.20 -0.11 -0.55 8.46 7.76 2ts1A1 ARG 265 HA -0.35 0.14 0.44 -0.75 4.34 3.82 2ts1A1 ARG 265 HB2 -0.30 0.01 0.12 -0.04 1.90 1.69 2ts1A1 ARG 265 HB3 -0.31 0.05 0.16 -0.04 1.80 1.67 2ts1A1 ARG 265 HG2 -0.74 -0.03 -0.25 -0.04 1.67 0.61 2ts1A1 ARG 265 HG3 -1.01 0.09 0.06 -0.04 1.67 0.78 2ts1A1 ARG 265 HD2 -0.03 0.04 0.04 -0.04 3.22 3.23 2ts1A1 ARG 265 HD3 -0.13 0.00 0.05 -0.04 3.22 3.10 2ts1A1 TYR 266 H -0.07 0.44 -0.22 -0.55 8.29 7.90 2ts1A1 TYR 266 HA -0.09 0.06 0.55 -0.75 4.56 4.32 2ts1A1 TYR 266 HB2 0.11 0.11 0.01 -0.04 3.06 3.25 2ts1A1 TYR 266 HB3 0.41 -0.03 -0.03 -0.04 2.98 3.28 2ts1A1 TYR 266 HD2 0.05 -0.02 -0.17 -0.04 7.15 6.97 2ts1A1 TYR 266 HE2 0.04 0.06 -0.00 -0.04 6.85 6.91 2ts1A1 LEU 267 H 0.03 0.42 -0.15 -0.55 8.37 8.13 2ts1A1 LEU 267 HA 0.05 -0.01 0.50 -0.75 4.35 4.14 2ts1A1 LEU 267 HB2 -0.01 0.14 0.16 -0.04 1.64 1.89 2ts1A1 LEU 267 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.53 2ts1A1 LEU 267 HG 0.04 0.14 0.01 -0.04 1.64 1.78 2ts1A1 LEU 267 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.80 2ts1A1 LEU 267 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 2ts1A1 LYS 268 H -0.11 0.26 -0.23 -0.55 8.42 7.78 2ts1A1 LYS 268 HA -0.08 0.05 0.44 -0.75 4.32 3.97 2ts1A1 LYS 268 HB2 -0.26 0.17 0.21 -0.04 1.87 1.95 2ts1A1 LYS 268 HB3 -0.34 0.05 0.12 -0.04 1.79 1.57 2ts1A1 LYS 268 HG2 -0.44 -0.10 0.02 -0.04 1.46 0.89 2ts1A1 LYS 268 HG3 -0.25 0.23 0.15 -0.04 1.46 1.55 2ts1A1 LYS 268 HD2 -0.46 -0.02 0.04 -0.04 1.69 1.21 2ts1A1 LYS 268 HD3 -1.03 0.11 0.08 -0.04 1.68 0.80 2ts1A1 LYS 268 HE2 -0.88 -0.07 -0.03 -0.04 2.99 1.96 2ts1A1 LYS 268 HE3 -0.29 -0.05 -0.06 -0.04 2.99 2.56 2ts1A1 TYR 269 H -0.08 0.25 -0.14 -0.55 8.29 7.77 2ts1A1 TYR 269 HA -0.37 0.11 0.44 -0.75 4.56 3.99 2ts1A1 TYR 269 HB2 -0.74 -0.06 0.17 -0.04 3.06 2.40 2ts1A1 TYR 269 HB3 -1.46 -0.10 -0.17 -0.04 2.98 1.21 2ts1A1 TYR 269 HD2 -0.44 -0.09 -0.07 -0.04 7.15 6.50 2ts1A1 TYR 269 HE2 -0.19 0.02 0.10 -0.04 6.85 6.74 2ts1A1 PHE 270 H -0.09 0.45 -0.10 -0.55 8.34 8.05 2ts1A1 PHE 270 HA -0.05 0.15 0.80 -0.75 4.62 4.77 2ts1A1 PHE 270 HB2 -0.20 0.16 0.04 -0.04 3.15 3.11 2ts1A1 PHE 270 HB3 -0.25 -0.09 0.06 -0.04 3.06 2.74 2ts1A1 PHE 270 HD2 -0.01 0.07 -0.02 -0.04 7.28 7.29 2ts1A1 PHE 270 HE2 -0.33 -0.10 -0.06 -0.04 7.38 6.84 2ts1A1 PHE 270 HZ -0.46 -0.05 -0.03 -0.04 7.32 6.73 2ts1A1 THR 271 H -0.03 0.42 -0.17 -0.55 8.28 7.94 2ts1A1 THR 271 HA 0.12 0.21 1.00 -0.75 4.39 4.96 2ts1A1 THR 271 HB 0.09 -0.14 0.13 -0.04 4.32 4.36 2ts1A1 THR 271 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2ts1A1 PHE 272 H 0.29 0.10 0.09 -0.55 8.34 8.27 2ts1A1 PHE 272 HA 0.06 0.25 0.62 -0.75 4.62 4.78 2ts1A1 PHE 272 HB2 0.05 -0.04 0.08 -0.04 3.15 3.20 2ts1A1 PHE 272 HB3 0.04 -0.01 0.14 -0.04 3.06 3.19 2ts1A1 PHE 272 HD2 0.05 -0.05 -0.06 -0.04 7.28 7.18 2ts1A1 PHE 272 HE2 0.07 -0.00 -0.12 -0.04 7.38 7.28 2ts1A1 PHE 272 HZ 0.07 0.08 -0.03 -0.04 7.32 7.41 2ts1A1 LEU 273 H 0.09 0.08 -0.30 -0.55 8.37 7.70 2ts1A1 LEU 273 HA 0.09 0.02 0.45 -0.75 4.35 4.16 2ts1A1 LEU 273 HB2 0.09 0.09 -0.07 -0.04 1.64 1.71 2ts1A1 LEU 273 HB3 0.08 -0.11 -0.01 -0.04 1.64 1.55 2ts1A1 LEU 273 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 2ts1A1 LEU 273 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.79 2ts1A1 LEU 273 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 2ts1A1 SER 274 H 0.05 0.03 0.16 -0.55 8.46 8.15 2ts1A1 SER 274 HA 0.03 0.29 0.37 -0.75 4.49 4.43 2ts1A1 SER 274 HB2 -0.05 -0.09 0.21 -0.04 3.95 3.99 2ts1A1 SER 274 HB3 0.01 0.18 0.13 -0.04 3.93 4.21 2ts1A1 LYS 275 H -0.15 0.21 0.18 -0.55 8.42 8.11 2ts1A1 LYS 275 HA -0.22 0.19 0.39 -0.75 4.32 3.93 2ts1A1 LYS 275 HB2 -0.82 0.11 0.14 -0.04 1.87 1.26 2ts1A1 LYS 275 HB3 -0.43 -0.06 0.15 -0.04 1.79 1.41 2ts1A1 LYS 275 HG2 -0.61 -0.04 -0.11 -0.04 1.46 0.67 2ts1A1 LYS 275 HG3 -2.40 0.07 0.03 -0.04 1.46 -0.88 2ts1A1 LYS 275 HD2 -1.32 0.06 0.01 -0.04 1.69 0.40 2ts1A1 LYS 275 HD3 -0.60 -0.02 0.00 -0.04 1.68 1.02 2ts1A1 LYS 275 HE2 -1.29 0.04 -0.01 -0.04 2.99 1.69 2ts1A1 LYS 275 HE3 -0.64 0.03 -0.01 -0.04 2.99 2.33 2ts1A1 GLU 276 H -0.11 0.10 -0.01 -0.55 8.60 8.03 2ts1A1 GLU 276 HA -0.04 0.12 0.44 -0.75 4.29 4.05 2ts1A1 GLU 276 HB2 -0.04 -0.00 0.03 -0.04 2.09 2.04 2ts1A1 GLU 276 HB3 -0.03 0.06 0.02 -0.04 1.99 2.00 2ts1A1 GLU 277 H 0.01 0.03 -0.50 -0.55 8.60 7.60 2ts1A1 GLU 277 HA 0.03 0.11 0.54 -0.75 4.29 4.21 2ts1A1 GLU 277 HB2 0.06 0.08 0.05 -0.04 2.09 2.24 2ts1A1 GLU 277 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2ts1A1 GLU 277 HG2 0.03 0.07 0.00 -0.04 2.34 2.40 2ts1A1 GLU 277 HG3 0.02 -0.10 -0.00 -0.04 2.34 2.21 2ts1A1 ILE 278 H 0.11 0.62 -0.19 -0.55 8.25 8.25 2ts1A1 ILE 278 HA 0.09 -0.01 0.26 -0.75 4.18 3.77 2ts1A1 ILE 278 HB 0.43 0.06 0.09 -0.04 1.89 2.42 2ts1A1 ILE 278 HG12 0.09 -0.09 -0.15 -0.04 1.49 1.30 2ts1A1 ILE 278 HG13 0.13 -0.12 -0.16 -0.04 1.21 1.03 2ts1A1 ILE 278 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 2ts1A1 ILE 278 HD13 0.21 0.03 -0.24 -0.04 0.88 0.84 2ts1A1 GLU 279 H 0.10 0.60 -0.22 -0.55 8.60 8.54 2ts1A1 GLU 279 HA 0.11 0.04 0.42 -0.75 4.29 4.10 2ts1A1 GLU 279 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 2ts1A1 GLU 279 HB3 0.04 -0.03 -0.05 -0.04 1.99 1.91 2ts1A1 GLU 279 HG2 0.13 -0.02 0.02 -0.04 2.34 2.42 2ts1A1 GLU 279 HG3 0.18 0.10 0.04 -0.04 2.34 2.61 2ts1A1 ALA 280 H 0.04 0.44 -0.18 -0.55 8.40 8.14 2ts1A1 ALA 280 HA 0.02 0.01 0.42 -0.75 4.34 4.04 2ts1A1 ALA 280 HB3 0.02 0.07 0.14 -0.04 1.41 1.59 2ts1A1 LEU 281 H 0.04 0.56 -0.32 -0.55 8.37 8.10 2ts1A1 LEU 281 HA 0.02 -0.04 0.38 -0.75 4.35 3.95 2ts1A1 LEU 281 HB2 0.04 0.20 0.11 -0.04 1.64 1.95 2ts1A1 LEU 281 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.50 2ts1A1 LEU 281 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 2ts1A1 LEU 281 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2ts1A1 LEU 281 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.64 2ts1A1 GLU 282 H 0.04 0.41 -0.33 -0.55 8.60 8.17 2ts1A1 GLU 282 HA 0.00 -0.02 0.43 -0.75 4.29 3.95 2ts1A1 GLU 282 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 2ts1A1 GLU 282 HB3 0.04 0.23 0.20 -0.04 1.99 2.42 2ts1A1 GLU 282 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 2ts1A1 GLU 282 HG3 -0.00 -0.07 0.10 -0.04 2.34 2.32 2ts1A1 GLN 283 H 0.02 0.46 -0.19 -0.55 8.47 8.22 2ts1A1 GLN 283 HA 0.01 0.03 0.59 -0.75 4.36 4.24 2ts1A1 GLN 283 HB2 0.01 0.11 0.18 -0.04 2.15 2.42 2ts1A1 GLN 283 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2ts1A1 GLN 283 HG2 0.01 -0.02 0.01 -0.04 2.40 2.35 2ts1A1 GLN 283 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 2ts1A1 GLN 283 HE21 0.03 -0.07 -0.10 -0.04 6.97 6.80 2ts1A1 GLN 283 HE22 0.02 -0.04 -0.12 -0.04 7.69 7.50 2ts1A1 GLU 284 H 0.01 0.47 -0.10 -0.55 8.60 8.43 2ts1A1 GLU 284 HA 0.01 0.03 0.45 -0.75 4.29 4.02 2ts1A1 LEU 285 H 0.00 0.46 -0.33 -0.55 8.37 7.96 2ts1A1 LEU 285 HA -0.01 -0.05 0.40 -0.75 4.35 3.94 2ts1A1 LEU 285 HB2 -0.01 -0.10 0.08 -0.04 1.64 1.57 2ts1A1 LEU 285 HB3 -0.01 0.16 0.13 -0.04 1.64 1.88 2ts1A1 LEU 285 HG -0.02 0.05 -0.16 -0.04 1.64 1.46 2ts1A1 LEU 285 HD13 -0.03 -0.05 0.09 -0.04 0.93 0.90 2ts1A1 LEU 285 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 2ts1A1 ARG 286 H -0.00 0.26 -0.36 -0.55 8.46 7.81 2ts1A1 ARG 286 HA -0.01 0.03 0.50 -0.75 4.34 4.11 2ts1A1 ARG 286 HB2 -0.00 0.07 0.20 -0.04 1.90 2.13 2ts1A1 ARG 286 HB3 -0.00 0.15 0.24 -0.04 1.80 2.15 2ts1A1 ARG 286 HG2 -0.00 0.00 -0.17 -0.04 1.67 1.46 2ts1A1 ARG 286 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.62 2ts1A1 ARG 286 HD2 0.00 -0.01 0.04 -0.04 3.22 3.20 2ts1A1 ARG 286 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.14 2ts1A1 GLU 287 H -0.00 0.49 -0.03 -0.55 8.60 8.52 2ts1A1 GLU 287 HA -0.00 0.07 0.50 -0.75 4.29 4.10 2ts1A1 GLU 287 HB2 0.00 0.04 0.11 -0.04 2.09 2.21 2ts1A1 GLU 287 HB3 0.00 -0.05 -0.06 -0.04 1.99 1.85 2ts1A1 ALA 288 H -0.00 0.57 -0.19 -0.55 8.40 8.23 2ts1A1 ALA 288 HA -0.00 0.14 0.68 -0.75 4.34 4.41 2ts1A1 ALA 288 HB3 0.00 -0.00 0.12 -0.04 1.41 1.50 2ts1A1 PRO 289 HA -0.01 -0.00 0.54 -0.51 4.44 4.46 2ts1A1 PRO 289 HB2 -0.02 -0.06 0.11 -0.04 2.28 2.28 2ts1A1 PRO 289 HB3 -0.02 0.27 0.22 -0.04 2.02 2.46 2ts1A1 PRO 289 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.96 2ts1A1 PRO 289 HG3 -0.01 0.14 0.06 -0.04 2.03 2.18 2ts1A1 PRO 289 HD2 -0.00 0.10 -0.02 -0.04 3.68 3.71 2ts1A1 PRO 289 HD3 -0.01 0.26 -0.43 -0.04 3.65 3.44 2ts1A1 GLU 290 H -0.00 0.12 -0.30 -0.55 8.60 7.87 2ts1A1 GLU 290 HA -0.00 0.19 0.72 -0.75 4.29 4.45 2ts1A1 LYS 291 H 0.00 0.23 -0.14 -0.55 8.42 7.95 2ts1A1 LYS 291 HA 0.01 0.13 0.48 -0.75 4.32 4.18 2ts1A1 LYS 291 HB2 0.01 0.28 0.19 -0.04 1.87 2.30 2ts1A1 LYS 291 HB3 0.01 -0.10 -0.08 -0.04 1.79 1.59 2ts1A1 ARG 292 H 0.00 0.14 -0.25 -0.55 8.46 7.79 2ts1A1 ARG 292 HA -0.01 -0.04 0.26 -0.75 4.34 3.80 2ts1A1 ARG 292 HB2 0.01 0.22 -0.69 -0.04 1.90 1.39 2ts1A1 ARG 292 HB3 0.00 -0.04 0.15 -0.04 1.80 1.87 2ts1A1 ARG 292 HG2 -0.01 0.08 0.01 -0.04 1.67 1.70 2ts1A1 ARG 292 HG3 -0.01 0.10 -0.10 -0.04 1.67 1.61 2ts1A1 ARG 292 HD2 -0.02 0.05 0.03 -0.04 3.22 3.24 2ts1A1 ARG 292 HD3 -0.02 -0.11 0.08 -0.04 3.22 3.12 2ts1A1 ALA 293 H 0.01 0.15 -0.13 -0.55 8.40 7.88 2ts1A1 ALA 293 HA 0.02 0.12 0.39 -0.75 4.34 4.12 2ts1A1 ALA 293 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 2ts1A1 ALA 294 H 0.00 0.11 -0.12 -0.55 8.40 7.85 2ts1A1 ALA 294 HA 0.02 0.08 0.42 -0.75 4.34 4.10 2ts1A1 ALA 294 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2ts1A1 GLN 295 H -0.00 0.05 -0.29 -0.55 8.47 7.68 2ts1A1 GLN 295 HA 0.01 0.05 0.37 -0.75 4.36 4.03 2ts1A1 GLN 295 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 2ts1A1 GLN 295 HB3 -0.03 0.12 0.11 -0.04 2.02 2.18 2ts1A1 GLN 295 HG2 -0.05 0.30 0.09 -0.04 2.40 2.70 2ts1A1 GLN 295 HG3 -0.03 -0.12 0.02 -0.04 2.39 2.23 2ts1A1 GLN 295 HE21 -0.05 -0.17 -0.03 -0.04 6.97 6.68 2ts1A1 GLN 295 HE22 -0.06 0.71 -0.11 -0.04 7.69 8.19 2ts1A1 LYS 296 H 0.01 0.45 -0.12 -0.55 8.42 8.21 2ts1A1 LYS 296 HA -0.02 0.12 0.55 -0.75 4.32 4.22 2ts1A1 LYS 296 HB2 0.05 0.01 0.06 -0.04 1.87 1.96 2ts1A1 LYS 296 HB3 0.09 -0.04 0.03 -0.04 1.79 1.83 2ts1A1 THR 297 H 0.03 0.50 -0.11 -0.55 8.28 8.15 2ts1A1 THR 297 HA 0.05 0.01 0.32 -0.75 4.39 4.02 2ts1A1 THR 297 HB 0.03 0.07 -0.00 -0.04 4.32 4.37 2ts1A1 THR 297 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.15 2ts1A1 LEU 298 H 0.02 0.52 -0.24 -0.55 8.37 8.12 2ts1A1 LEU 298 HA -0.03 0.02 0.49 -0.75 4.35 4.08 2ts1A1 LEU 298 HB2 0.04 0.02 0.04 -0.04 1.64 1.69 2ts1A1 LEU 298 HB3 0.04 0.13 0.10 -0.04 1.64 1.88 2ts1A1 LEU 298 HG -0.10 -0.04 -0.29 -0.04 1.64 1.17 2ts1A1 LEU 298 HD13 -0.14 -0.02 -0.15 -0.04 0.93 0.58 2ts1A1 LEU 298 HD23 0.32 0.03 -0.04 -0.04 0.89 1.15 2ts1A1 ALA 299 H -0.01 0.51 -0.22 -0.55 8.40 8.13 2ts1A1 ALA 299 HA -0.01 -0.06 0.29 -0.75 4.34 3.80 2ts1A1 ALA 299 HB3 -0.35 0.04 0.07 -0.04 1.41 1.13 2ts1A1 GLU 300 H 0.07 0.67 -0.18 -0.55 8.60 8.62 2ts1A1 GLU 300 HA 0.26 0.03 0.51 -0.75 4.29 4.33 2ts1A1 GLU 300 HB2 0.10 0.04 0.09 -0.04 2.09 2.27 2ts1A1 GLU 300 HB3 0.12 -0.06 -0.05 -0.04 1.99 1.96 2ts1A1 GLU 300 HG2 0.23 -0.04 -0.02 -0.04 2.34 2.46 2ts1A1 GLU 300 HG3 0.24 0.12 0.02 -0.04 2.34 2.68 2ts1A1 GLU 301 H 0.05 0.53 -0.10 -0.55 8.60 8.53 2ts1A1 GLU 301 HA 0.07 -0.02 0.37 -0.75 4.29 3.96 2ts1A1 GLU 301 HB2 -0.00 0.19 0.29 -0.04 2.09 2.53 2ts1A1 GLU 301 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 2ts1A1 GLU 301 HG2 0.05 0.28 0.14 -0.04 2.34 2.76 2ts1A1 GLU 301 HG3 0.06 -0.11 0.02 -0.04 2.34 2.27 2ts1A1 VAL 302 H -0.11 0.70 -0.02 -0.55 8.24 8.27 2ts1A1 VAL 302 HA 0.02 0.08 0.50 -0.75 4.13 3.98 2ts1A1 VAL 302 HB -0.89 0.01 0.01 -0.04 2.12 1.21 2ts1A1 VAL 302 HG13 -0.43 -0.01 -0.02 -0.04 0.97 0.47 2ts1A1 VAL 302 HG23 -0.47 0.12 -0.01 -0.04 0.95 0.55 2ts1A1 THR 303 H 0.18 0.53 -0.20 -0.55 8.28 8.24 2ts1A1 THR 303 HA 0.49 -0.01 0.33 -0.75 4.39 4.44 2ts1A1 THR 303 HB 0.37 0.04 0.06 -0.04 4.32 4.75 2ts1A1 THR 303 HG23 0.44 -0.03 -0.08 -0.04 1.22 1.51 2ts1A1 LYS 304 H 0.14 0.59 -0.29 -0.55 8.42 8.31 2ts1A1 LYS 304 HA 0.09 -0.11 0.22 -0.75 4.32 3.76 2ts1A1 LYS 304 HB2 0.09 0.34 0.18 -0.04 1.87 2.43 2ts1A1 LYS 304 HB3 0.06 0.04 -0.07 -0.04 1.79 1.78 2ts1A1 LYS 304 HG2 0.06 -0.21 -0.10 -0.04 1.46 1.17 2ts1A1 LYS 304 HG3 0.08 0.06 -0.04 -0.04 1.46 1.52 2ts1A1 LYS 304 HD2 0.05 0.07 -0.04 -0.04 1.69 1.73 2ts1A1 LYS 304 HD3 0.04 -0.09 -0.00 -0.04 1.68 1.59 2ts1A1 LYS 304 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2ts1A1 LYS 304 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 2ts1A1 LEU 305 H 0.10 0.48 -0.12 -0.55 8.37 8.28 2ts1A1 LEU 305 HA 0.04 0.01 0.40 -0.75 4.35 4.05 2ts1A1 LEU 305 HB2 0.15 0.17 0.31 -0.04 1.64 2.23 2ts1A1 LEU 305 HB3 0.27 -0.03 0.01 -0.04 1.64 1.84 2ts1A1 LEU 305 HG 0.13 0.06 0.11 -0.04 1.64 1.89 2ts1A1 LEU 305 HD13 0.25 -0.06 -0.01 -0.04 0.93 1.07 2ts1A1 LEU 305 HD23 0.11 -0.02 0.03 -0.04 0.89 0.97 2ts1A1 VAL 306 H 0.06 0.48 -0.08 -0.55 8.24 8.15 2ts1A1 VAL 306 HA -0.15 0.09 0.54 -0.75 4.13 3.86 2ts1A1 VAL 306 HB -0.61 -0.01 0.03 -0.04 2.12 1.49 2ts1A1 VAL 306 HG13 -0.80 -0.03 -0.12 -0.04 0.97 -0.02 2ts1A1 VAL 306 HG23 0.34 0.01 -0.00 -0.04 0.95 1.26 2ts1A1 HIS 307 H -0.06 0.75 0.07 -0.55 8.41 8.62 2ts1A1 HIS 307 HA -0.08 0.22 1.08 -0.75 4.63 5.09 2ts1A1 HIS 307 HB2 -0.01 0.08 0.09 -0.04 3.26 3.37 2ts1A1 HIS 307 HB3 -0.03 -0.13 0.16 -0.04 3.20 3.16 2ts1A1 HIS 307 HD2 -0.20 -0.01 -0.01 -0.04 6.97 6.71 2ts1A1 HIS 307 HE1 -0.11 -0.02 -0.35 -0.04 7.75 7.23 2ts1A1 GLY 308 H 0.04 0.28 0.10 -0.55 8.43 8.30 2ts1A1 GLY 308 HA2 0.02 0.20 0.45 -0.51 4.01 4.17 2ts1A1 GLY 308 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 2ts1A1 GLU 309 H 0.03 0.24 0.18 -0.55 8.60 8.50 2ts1A1 GLU 309 HA 0.05 0.09 0.35 -0.75 4.29 4.03 2ts1A1 GLU 309 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 2ts1A1 GLU 309 HB3 0.02 0.04 -0.12 -0.04 1.99 1.89 2ts1A1 GLU 309 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 2ts1A1 GLU 309 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2ts1A1 GLU 310 H 0.02 0.17 -0.07 -0.55 8.60 8.17 2ts1A1 GLU 310 HA 0.01 0.10 0.49 -0.75 4.29 4.14 2ts1A1 ALA 311 H 0.03 0.18 -0.25 -0.55 8.40 7.82 2ts1A1 ALA 311 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2ts1A1 ALA 311 HB3 0.04 0.08 0.00 -0.04 1.41 1.49 2ts1A1 LEU 312 H 0.07 0.42 -0.28 -0.55 8.37 8.04 2ts1A1 LEU 312 HA 0.09 0.02 0.31 -0.75 4.35 4.02 2ts1A1 LEU 312 HB2 0.13 0.01 -0.10 -0.04 1.64 1.65 2ts1A1 LEU 312 HB3 0.07 0.15 0.10 -0.04 1.64 1.91 2ts1A1 LEU 312 HG 0.07 0.01 -0.32 -0.04 1.64 1.35 2ts1A1 LEU 312 HD13 0.22 -0.01 0.00 -0.04 0.93 1.10 2ts1A1 LEU 312 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 2ts1A1 ARG 313 H 0.02 0.44 -0.24 -0.55 8.46 8.13 2ts1A1 ARG 313 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2ts1A1 ARG 313 HB2 0.01 0.08 0.27 -0.04 1.90 2.21 2ts1A1 ARG 313 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.72 2ts1A1 ARG 313 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 2ts1A1 ARG 313 HG3 0.02 0.09 0.03 -0.04 1.67 1.77 2ts1A1 ARG 313 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2ts1A1 ARG 313 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 2ts1A1 GLN 314 H -0.01 0.49 -0.24 -0.55 8.47 8.17 2ts1A1 GLN 314 HA -0.02 0.06 0.42 -0.75 4.36 4.06 2ts1A1 GLN 314 HB2 -0.00 0.14 0.14 -0.04 2.15 2.38 2ts1A1 GLN 314 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 2ts1A1 GLN 314 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 2ts1A1 GLN 314 HG3 -0.01 0.26 0.06 -0.04 2.39 2.66 2ts1A1 GLN 314 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2ts1A1 GLN 314 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 2ts1A1 ALA 315 H -0.03 0.47 -0.17 -0.55 8.40 8.13 2ts1A1 ALA 315 HA 0.08 -0.07 0.31 -0.75 4.34 3.90 2ts1A1 ALA 315 HB3 -0.12 0.05 -0.02 -0.04 1.41 1.28 2ts1A1 ILE 316 H -0.19 0.47 -0.35 -0.55 8.25 7.63 2ts1A1 ILE 316 HA -0.27 0.04 0.47 -0.75 4.18 3.67 2ts1A1 ILE 316 HB -0.07 0.08 0.14 -0.04 1.89 2.00 2ts1A1 ILE 316 HG12 -0.09 -0.04 -0.02 -0.04 1.49 1.30 2ts1A1 ILE 316 HG13 -0.28 0.12 0.01 -0.04 1.21 1.02 2ts1A1 ILE 316 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 2ts1A1 ILE 316 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.78 2ts1A1 ARG 317 H -0.05 0.45 -0.10 -0.55 8.46 8.20 2ts1A1 ARG 317 HA -0.02 0.08 0.45 -0.75 4.34 4.10 2ts1A1 ARG 317 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.90 2ts1A1 ARG 317 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.81 2ts1A1 ARG 317 HG2 -0.03 0.19 0.14 -0.04 1.67 1.93 2ts1A1 ARG 317 HG3 -0.03 0.03 0.02 -0.04 1.67 1.64 2ts1A1 ARG 317 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2ts1A1 ARG 317 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2ts1A1 ILE 318 H -0.06 0.78 -0.12 -0.55 8.25 8.31 2ts1A1 ILE 318 HA -0.11 0.01 0.40 -0.75 4.18 3.72 2ts1A1 ILE 318 HB -0.13 0.03 0.02 -0.04 1.89 1.76 2ts1A1 ILE 318 HG12 -0.11 -0.03 -0.00 -0.04 1.49 1.31 2ts1A1 ILE 318 HG13 -0.06 0.29 -0.03 -0.04 1.21 1.37 2ts1A1 ILE 318 HG23 -0.67 -0.04 -0.06 -0.04 0.93 0.11 2ts1A1 ILE 318 HD13 -0.09 -0.05 -0.05 -0.04 0.88 0.64 2ts1A1 SER 319 H 0.00 0.28 -0.63 -0.55 8.46 7.56 2ts1A1 SER 319 HA 0.16 0.06 0.42 -0.75 4.49 4.37