============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 5 0.840 41.132 -16.077 115.380 -99.200 -91.000 HIS 8 0.900 33.404 -24.897 112.660 -99.200 -91.000 TRP 19 1.040 41.333 -29.614 111.603 -99.200 -91.000 TRP6 19 1.020 43.426 -30.587 112.115 -99.200 -91.000 PHE 28 1.000 44.725 -20.964 111.180 -99.200 -91.000 TYR 29 0.840 49.604 -18.789 118.716 -99.200 -91.000 TRP 43 1.040 36.091 14.169 89.403 -99.200 -91.000 TRP6 43 1.020 38.368 13.624 89.042 -99.200 -91.000 PHE 63 1.000 44.235 -16.429 111.009 -99.200 -91.000 PHE 68 1.000 51.995 -24.709 120.019 -99.200 -91.000 TYR 76 0.840 58.487 -33.511 108.591 -99.200 -91.000 PHE 82 1.000 45.106 -26.556 109.859 -99.200 -91.000 PHE 91 1.000 32.411 -23.090 101.400 -99.200 -91.000 TYR 96 0.840 37.275 -12.252 115.770 -99.200 -91.000 PHE 101 1.000 33.216 -10.541 117.966 -99.200 -91.000 TYR 104 0.840 30.045 -19.360 112.667 -99.200 -91.000 TYR 118 0.840 61.441 -28.810 110.151 -99.200 -91.000 PHE 124 1.000 56.528 -28.292 110.225 -99.200 -91.000 PHE 130 1.000 43.085 -19.937 105.580 -99.200 -91.000 TRP 136 1.040 34.456 -10.481 110.407 -99.200 -91.000 TRP6 136 1.020 35.611 -12.492 110.868 -99.200 -91.000 TYR 137 0.840 28.897 -17.199 107.197 -99.200 -91.000 TYR 139 0.840 24.492 -21.860 110.549 -99.200 -91.000 PHE 144 1.000 6.414 -22.110 115.342 -99.200 -91.000 TYR 160 0.840 -24.185 -9.752 122.922 -99.200 -91.000 TYR 168 0.840 -21.985 -4.776 122.847 -99.200 -91.000 TYR 170 0.840 -21.065 0.776 121.684 -99.200 -91.000 TYR 176 0.840 -17.577 -3.543 120.578 -99.200 -91.000 TYR 178 0.840 -14.285 -6.996 118.179 -99.200 -91.000 TYR 179 0.840 -12.134 -14.348 122.767 -99.200 -91.000 TRP 190 1.040 7.678 -20.221 109.756 -99.200 -91.000 TRP6 190 1.020 9.465 -21.485 110.652 -99.200 -91.000 PHE 197 1.000 25.262 -14.309 103.362 -99.200 -91.000 PHE 199 1.000 16.748 -19.840 102.645 -99.200 -91.000 TYR 204 0.840 11.325 -32.480 109.436 -99.200 -91.000 PHE 216 1.000 11.939 -17.207 101.843 -99.200 -91.000 TYR 224 0.840 10.963 -11.589 98.815 -99.200 -91.000 PHE 229 1.000 12.685 -28.362 96.105 -99.200 -91.000 TYR 237 0.840 15.650 -35.366 106.180 -99.200 -91.000 TYR 249 0.840 18.236 -26.047 95.823 -99.200 -91.000 TRP 252 1.040 18.443 -36.485 102.750 -99.200 -91.000 TRP6 252 1.020 20.042 -38.162 103.218 -99.200 -91.000 PHE 261 1.000 18.395 -26.928 89.667 -99.200 -91.000 PHE 266 1.000 13.953 -25.533 87.234 -99.200 -91.000 TYR 269 0.840 15.706 -20.397 93.990 -99.200 -91.000 PHE 289 1.000 13.497 -22.690 106.526 -99.200 -91.000 PHE 297 1.000 35.707 -3.602 112.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x53T1 GLY 1 HA2 -0.07 -0.06 0.21 -0.51 4.01 3.58 2x53T1 GLY 1 HA3 -0.05 -0.07 0.19 -0.51 4.01 3.57 2x53T1 VAL 2 H -0.06 0.08 0.09 -0.55 8.24 7.80 2x53T1 VAL 2 HA -0.06 0.05 0.58 -0.75 4.13 3.94 2x53T1 VAL 2 HB -0.04 0.07 0.03 -0.04 2.12 2.14 2x53T1 VAL 2 HG13 -0.01 -0.02 0.12 -0.04 0.97 1.02 2x53T1 VAL 2 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 2x53T1 ARG 3 H -0.08 0.05 0.19 -0.55 8.46 8.07 2x53T1 ARG 3 HA -0.19 0.26 0.69 -0.75 4.34 4.35 2x53T1 ARG 3 HB2 -0.11 -0.02 0.13 -0.04 1.90 1.86 2x53T1 ARG 3 HB3 -0.09 -0.05 0.19 -0.04 1.80 1.81 2x53T1 ARG 3 HG2 -0.20 0.09 -0.07 -0.04 1.67 1.45 2x53T1 ARG 3 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 2x53T1 ARG 3 HD2 -0.43 -0.03 -0.59 -0.04 3.22 2.13 2x53T1 ARG 3 HD3 -1.73 -0.04 -0.17 -0.04 3.22 1.24 2x53T1 GLN 4 H -0.15 0.68 0.35 -0.55 8.47 8.80 2x53T1 GLN 4 HA -0.07 0.09 0.97 -0.75 4.36 4.60 2x53T1 GLN 4 HB2 -0.07 0.02 0.12 -0.04 2.15 2.18 2x53T1 GLN 4 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.89 2x53T1 GLN 4 HG2 -0.07 0.13 -0.26 -0.04 2.40 2.16 2x53T1 GLN 4 HG3 -0.05 -0.01 -0.07 -0.04 2.39 2.22 2x53T1 GLN 4 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.79 2x53T1 GLN 4 HE22 -0.05 0.05 -0.17 -0.04 7.69 7.48 2x53T1 TYR 5 H 0.05 0.14 0.21 -0.55 8.29 8.13 2x53T1 TYR 5 HA 0.10 0.45 1.08 -0.75 4.56 5.44 2x53T1 TYR 5 HB2 -0.03 -0.03 0.09 -0.04 3.06 3.05 2x53T1 TYR 5 HB3 -0.02 -0.02 -0.03 -0.04 2.98 2.86 2x53T1 TYR 5 HD2 0.13 0.13 -0.02 -0.04 7.15 7.35 2x53T1 TYR 5 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.70 2x53T1 LYS 6 H 0.23 0.34 0.35 -0.55 8.42 8.78 2x53T1 LYS 6 HA 0.05 0.10 1.00 -0.75 4.32 4.71 2x53T1 LYS 6 HB2 0.26 0.01 0.03 -0.04 1.87 2.14 2x53T1 LYS 6 HB3 0.08 0.05 -0.07 -0.04 1.79 1.80 2x53T1 LYS 6 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2x53T1 LYS 6 HG3 0.07 -0.01 -0.48 -0.04 1.46 1.00 2x53T1 LYS 6 HD2 0.14 0.03 -0.11 -0.04 1.69 1.70 2x53T1 LYS 6 HD3 0.03 0.00 -0.10 -0.04 1.68 1.58 2x53T1 LYS 6 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 2x53T1 LYS 6 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.84 2x53T1 ILE 7 H 0.07 0.63 0.36 -0.55 8.25 8.76 2x53T1 ILE 7 HA 0.15 0.22 0.83 -0.75 4.18 4.62 2x53T1 ILE 7 HB 0.09 -0.02 0.15 -0.04 1.89 2.07 2x53T1 ILE 7 HG12 -0.21 -0.10 -0.18 -0.04 1.49 0.97 2x53T1 ILE 7 HG13 -0.10 0.01 -0.10 -0.04 1.21 0.97 2x53T1 ILE 7 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 2x53T1 ILE 7 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.71 2x53T1 HIS 8 H 0.25 0.69 0.26 -0.55 8.41 9.07 2x53T1 HIS 8 HA 0.09 0.21 0.96 -0.75 4.63 5.13 2x53T1 HIS 8 HB2 0.03 0.06 0.11 -0.04 3.26 3.42 2x53T1 HIS 8 HB3 -0.00 -0.11 -0.13 -0.04 3.20 2.92 2x53T1 HIS 8 HD2 0.12 0.13 -0.53 -0.04 6.97 6.65 2x53T1 HIS 8 HE1 0.07 0.01 -0.10 -0.04 7.75 7.69 2x53T1 THR 9 H 0.10 0.40 0.14 -0.55 8.28 8.37 2x53T1 THR 9 HA -0.00 0.16 0.66 -0.75 4.39 4.45 2x53T1 THR 9 HB 0.01 0.07 0.06 -0.04 4.32 4.42 2x53T1 THR 9 HG23 0.11 0.04 -0.02 -0.04 1.22 1.30 2x53T1 ASN 10 H 0.01 0.04 -0.11 -0.55 8.53 7.93 2x53T1 ASN 10 HA -0.13 0.27 0.75 -0.75 4.76 4.90 2x53T1 ASN 10 HB2 -0.05 0.09 -0.18 -0.04 2.88 2.70 2x53T1 ASN 10 HB3 -0.02 -0.10 -0.18 -0.04 2.79 2.45 2x53T1 ASN 10 HD21 -0.02 0.01 -0.15 -0.04 7.03 6.82 2x53T1 ASN 10 HD22 -0.12 0.08 -0.05 -0.04 7.74 7.62 2x53T1 LEU 11 H -0.07 0.18 -0.20 -0.55 8.37 7.74 2x53T1 LEU 11 HA -0.06 0.04 0.42 -0.75 4.35 4.00 2x53T1 LEU 11 HB2 -0.18 0.00 0.01 -0.04 1.64 1.43 2x53T1 LEU 11 HB3 -0.17 0.02 -0.00 -0.04 1.64 1.44 2x53T1 LEU 11 HG -0.70 0.04 -0.08 -0.04 1.64 0.85 2x53T1 LEU 11 HD13 -0.82 0.02 -0.21 -0.04 0.93 -0.13 2x53T1 LEU 11 HD23 -0.35 -0.05 0.01 -0.04 0.89 0.46 2x53T1 ASP 12 H -0.17 0.14 0.14 -0.55 8.40 7.96 2x53T1 ASP 12 HA -0.04 0.01 0.29 -0.75 4.63 4.14 2x53T1 ASP 12 HB2 0.14 -0.03 0.12 -0.04 2.71 2.91 2x53T1 ASP 12 HB3 -0.18 -0.06 -0.20 -0.04 2.70 2.21 2x53T1 GLY 13 H -0.03 0.27 -0.13 -0.55 8.43 8.00 2x53T1 GLY 13 HA2 0.00 0.16 0.72 -0.51 4.01 4.38 2x53T1 GLY 13 HA3 -0.00 0.03 0.15 -0.51 4.01 3.68 2x53T1 THR 14 H -0.00 0.15 0.09 -0.55 8.28 7.97 2x53T1 THR 14 HA -0.02 0.15 0.56 -0.75 4.39 4.32 2x53T1 THR 14 HB -0.02 0.03 0.02 -0.04 4.32 4.30 2x53T1 THR 14 HG23 -0.07 0.01 -0.02 -0.04 1.22 1.11 2x53T1 ASP 15 H 0.01 0.08 -0.10 -0.55 8.40 7.84 2x53T1 ASP 15 HA 0.00 0.16 0.59 -0.75 4.63 4.63 2x53T1 ASP 15 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 2x53T1 ASP 15 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 2x53T1 ASP 16 H -0.00 0.42 -0.52 -0.55 8.40 7.75 2x53T1 ASP 16 HA 0.02 -0.04 0.72 -0.75 4.63 4.58 2x53T1 ASP 16 HB2 0.02 0.33 -0.16 -0.04 2.71 2.86 2x53T1 ASP 16 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 2x53T1 LYS 17 H 0.02 0.22 0.11 -0.55 8.42 8.22 2x53T1 LYS 17 HA -0.07 0.09 0.55 -0.75 4.32 4.14 2x53T1 LYS 17 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 2x53T1 LYS 17 HB3 0.10 -0.01 0.08 -0.04 1.79 1.92 2x53T1 LYS 17 HG2 -0.31 0.06 -0.14 -0.04 1.46 1.03 2x53T1 LYS 17 HG3 -0.16 0.00 0.03 -0.04 1.46 1.29 2x53T1 LYS 17 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 2x53T1 LYS 17 HD3 0.22 -0.00 -0.09 -0.04 1.68 1.77 2x53T1 LYS 17 HE2 -1.01 0.00 -0.08 -0.04 2.99 1.86 2x53T1 LYS 17 HE3 -0.33 -0.00 -0.02 -0.04 2.99 2.60 2x53T1 VAL 18 H -0.17 0.17 0.19 -0.55 8.24 7.89 2x53T1 VAL 18 HA -0.15 0.28 1.02 -0.75 4.13 4.53 2x53T1 VAL 18 HB -0.19 -0.04 0.06 -0.04 2.12 1.91 2x53T1 VAL 18 HG13 -0.46 -0.00 -0.17 -0.04 0.97 0.29 2x53T1 VAL 18 HG23 -0.24 0.03 -0.12 -0.04 0.95 0.58 2x53T1 TRP 19 H 0.17 0.86 0.30 -0.55 7.97 8.76 2x53T1 TRP 19 HA -0.07 0.12 0.87 -0.75 4.62 4.78 2x53T1 TRP 19 HB2 0.05 0.01 0.15 -0.04 3.23 3.39 2x53T1 TRP 19 HB3 -0.05 0.00 -0.05 -0.04 3.23 3.09 2x53T1 TRP 19 HD1 0.02 0.08 -0.27 -0.04 7.22 7.01 2x53T1 TRP 19 HE1 0.04 0.03 -0.13 -0.04 10.20 10.10 2x53T1 TRP 19 HE3 -0.16 -0.00 -0.05 -0.04 7.59 7.34 2x53T1 TRP 19 HZ2 0.08 0.08 -0.21 -0.04 7.44 7.35 2x53T1 TRP 19 HZ3 -0.05 -0.07 -0.02 -0.04 7.13 6.94 2x53T1 TRP 19 HH2 0.08 -0.01 -0.08 -0.04 7.19 7.14 2x53T1 ASP 20 H -0.05 0.21 0.10 -0.55 8.40 8.11 2x53T1 ASP 20 HA -0.02 0.17 0.80 -0.75 4.63 4.82 2x53T1 ASP 20 HB2 -0.07 0.09 0.13 -0.04 2.71 2.83 2x53T1 ASP 20 HB3 -0.06 -0.09 0.31 -0.04 2.70 2.81 2x53T1 VAL 21 H -0.08 0.32 0.19 -0.55 8.24 8.12 2x53T1 VAL 21 HA -0.21 0.44 0.60 -0.75 4.13 4.21 2x53T1 VAL 21 HB -0.59 -0.15 0.03 -0.04 2.12 1.38 2x53T1 VAL 21 HG13 -0.91 0.01 -0.20 -0.04 0.97 -0.17 2x53T1 VAL 21 HG23 -0.39 0.01 -0.13 -0.04 0.95 0.39 2x53T1 THR 22 H -0.03 0.18 0.03 -0.55 8.28 7.91 2x53T1 THR 22 HA -0.08 0.18 0.70 -0.75 4.39 4.44 2x53T1 THR 22 HB -0.02 -0.04 0.26 -0.04 4.32 4.48 2x53T1 THR 22 HG23 -0.03 0.09 0.07 -0.04 1.22 1.31 2x53T1 ASN 23 H -0.06 -0.12 -0.11 -0.55 8.53 7.70 2x53T1 ASN 23 HA -0.08 0.24 0.81 -0.75 4.76 4.97 2x53T1 ASN 23 HB2 -0.06 -0.10 0.10 -0.04 2.88 2.78 2x53T1 ASN 23 HB3 -0.06 0.01 -0.07 -0.04 2.79 2.63 2x53T1 ASN 23 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.95 2x53T1 ASN 23 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.61 2x53T1 GLY 24 H -0.07 0.24 0.14 -0.55 8.43 8.20 2x53T1 GLY 24 HA2 -0.06 -0.03 0.33 -0.51 4.01 3.75 2x53T1 GLY 24 HA3 -0.04 -0.04 0.41 -0.51 4.01 3.82 2x53T1 LYS 25 H 0.01 0.03 0.13 -0.55 8.42 8.04 2x53T1 LYS 25 HA 0.14 0.15 0.39 -0.75 4.32 4.25 2x53T1 LYS 25 HB2 0.10 -0.04 0.09 -0.04 1.87 1.98 2x53T1 LYS 25 HB3 0.12 -0.12 -0.03 -0.04 1.79 1.72 2x53T1 LYS 25 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 2x53T1 LYS 25 HG3 0.03 -0.02 0.02 -0.04 1.46 1.46 2x53T1 LYS 25 HD2 0.09 -0.10 -0.17 -0.04 1.69 1.47 2x53T1 LYS 25 HD3 0.09 0.14 -0.04 -0.04 1.68 1.84 2x53T1 LYS 25 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2x53T1 LYS 25 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.91 2x53T1 VAL 26 H 0.08 0.01 -0.12 -0.55 8.24 7.66 2x53T1 VAL 26 HA -0.00 0.15 0.82 -0.75 4.13 4.35 2x53T1 VAL 26 HB -0.10 -0.10 -0.01 -0.04 2.12 1.86 2x53T1 VAL 26 HG13 -1.03 -0.01 -0.15 -0.04 0.97 -0.26 2x53T1 VAL 26 HG23 -0.37 0.00 -0.11 -0.04 0.95 0.43 2x53T1 ARG 27 H 0.09 0.75 0.32 -0.55 8.46 9.07 2x53T1 ARG 27 HA -0.14 0.29 1.14 -0.75 4.34 4.88 2x53T1 ARG 27 HB2 0.38 -0.09 0.02 -0.04 1.90 2.17 2x53T1 ARG 27 HB3 -0.50 0.01 -0.02 -0.04 1.80 1.25 2x53T1 ARG 27 HG2 -0.10 0.09 -0.40 -0.04 1.67 1.21 2x53T1 ARG 27 HG3 0.11 -0.00 -0.62 -0.04 1.67 1.11 2x53T1 ARG 27 HD2 0.02 -0.18 -0.08 -0.04 3.22 2.94 2x53T1 ARG 27 HD3 -0.15 0.27 -0.07 -0.04 3.22 3.22 2x53T1 PHE 28 H -0.10 0.39 0.14 -0.55 8.34 8.22 2x53T1 PHE 28 HA -0.04 0.10 0.67 -0.75 4.62 4.60 2x53T1 PHE 28 HB2 -0.32 -0.05 0.02 -0.04 3.15 2.76 2x53T1 PHE 28 HB3 -0.72 -0.01 -0.11 -0.04 3.06 2.17 2x53T1 PHE 28 HD2 -0.73 0.04 -0.29 -0.04 7.28 6.26 2x53T1 PHE 28 HE2 -0.03 -0.00 -0.15 -0.04 7.38 7.16 2x53T1 PHE 28 HZ 0.48 0.01 -0.14 -0.04 7.32 7.64 2x53T1 TYR 29 H 0.35 0.40 0.21 -0.55 8.29 8.69 2x53T1 TYR 29 HA 0.29 0.14 0.80 -0.75 4.56 5.03 2x53T1 TYR 29 HB2 0.18 0.14 0.08 -0.04 3.06 3.41 2x53T1 TYR 29 HB3 0.16 -0.06 0.05 -0.04 2.98 3.09 2x53T1 TYR 29 HD2 0.18 -0.02 -0.00 -0.04 7.15 7.27 2x53T1 TYR 29 HE2 0.28 -0.01 -0.02 -0.04 6.85 7.07 2x53T1 GLN 30 H 0.35 0.13 0.13 -0.55 8.47 8.52 2x53T1 GLN 30 HA 0.18 0.06 0.36 -0.75 4.36 4.20 2x53T1 GLN 30 HB2 0.14 -0.03 -0.08 -0.04 2.15 2.14 2x53T1 GLN 30 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 2x53T1 GLN 30 HG2 0.09 0.04 0.05 -0.04 2.40 2.54 2x53T1 GLN 30 HG3 0.13 -0.04 0.05 -0.04 2.39 2.49 2x53T1 GLN 30 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 2x53T1 GLN 30 HE22 0.05 0.03 -0.00 -0.04 7.69 7.73 2x53T1 PRO 31 HA -0.50 0.14 0.38 -0.51 4.44 3.94 2x53T1 PRO 31 HB2 -0.14 -0.00 -0.20 -0.04 2.28 1.89 2x53T1 PRO 31 HB3 -0.36 0.00 -0.07 -0.04 2.02 1.55 2x53T1 PRO 31 HG2 0.13 0.03 -0.02 -0.04 2.03 2.12 2x53T1 PRO 31 HG3 0.36 0.03 -0.05 -0.04 2.03 2.33 2x53T1 PRO 31 HD2 0.23 0.05 0.12 -0.04 3.68 4.04 2x53T1 PRO 31 HD3 0.44 0.08 -0.10 -0.04 3.65 4.03 2x53T1 SER 32 H -0.27 0.17 0.27 -0.55 8.46 8.08 2x53T1 SER 32 HA -0.05 0.09 0.51 -0.75 4.49 4.29 2x53T1 SER 32 HB2 -0.05 0.01 0.08 -0.04 3.95 3.95 2x53T1 SER 32 HB3 -0.09 0.08 0.24 -0.04 3.93 4.12 2x53T1 ASN 33 H -0.10 0.20 0.07 -0.55 8.53 8.15 2x53T1 ASN 33 HA 0.03 0.12 0.66 -0.75 4.76 4.81 2x53T1 ASN 33 HB2 0.00 0.04 -0.20 -0.04 2.88 2.68 2x53T1 ASN 33 HB3 -0.00 0.10 -0.02 -0.04 2.79 2.82 2x53T1 ASN 33 HD21 0.06 -0.01 -0.11 -0.04 7.03 6.93 2x53T1 ASN 33 HD22 0.03 0.03 -0.14 -0.04 7.74 7.62 2x53T1 LEU 34 H 0.11 0.14 0.08 -0.55 8.37 8.15 2x53T1 LEU 34 HA 0.11 0.22 0.82 -0.75 4.35 4.74 2x53T1 LEU 34 HB2 0.16 -0.00 0.01 -0.04 1.64 1.77 2x53T1 LEU 34 HB3 0.29 -0.02 0.11 -0.04 1.64 1.98 2x53T1 LEU 34 HG 0.06 -0.04 -0.28 -0.04 1.64 1.34 2x53T1 LEU 34 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 2x53T1 LEU 34 HD23 0.17 0.02 -0.06 -0.04 0.89 0.97 2x53T1 GLY 35 H 0.16 -0.08 -0.03 -0.55 8.43 7.94 2x53T1 GLY 35 HA2 0.60 0.07 0.44 -0.51 4.01 4.62 2x53T1 GLY 35 HA3 0.28 -0.01 0.36 -0.51 4.01 4.13 2x53T1 LEU 36 H 0.15 0.21 0.18 -0.55 8.37 8.36 2x53T1 LEU 36 HA 0.07 0.17 0.62 -0.75 4.35 4.45 2x53T1 LEU 36 HB2 0.07 0.10 -0.02 -0.04 1.64 1.75 2x53T1 LEU 36 HB3 0.12 0.17 0.01 -0.04 1.64 1.90 2x53T1 LEU 36 HG 0.31 -0.14 -0.22 -0.04 1.64 1.55 2x53T1 LEU 36 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 2x53T1 LEU 36 HD23 0.19 0.07 -0.28 -0.04 0.89 0.83 2x53T1 GLN 37 H 0.02 0.67 0.26 -0.55 8.47 8.89 2x53T1 GLN 37 HA 0.02 0.11 0.83 -0.75 4.36 4.57 2x53T1 GLN 37 HB2 0.01 0.00 -0.04 -0.04 2.15 2.07 2x53T1 GLN 37 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 2x53T1 GLN 37 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 2x53T1 GLN 37 HG3 0.02 -0.06 -0.36 -0.04 2.39 1.95 2x53T1 GLN 37 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.83 2x53T1 GLN 37 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 2x53T1 SER 38 H 0.01 0.25 0.17 -0.55 8.46 8.34 2x53T1 SER 38 HA 0.01 0.24 0.92 -0.75 4.49 4.91 2x53T1 SER 38 HB2 0.01 0.07 -0.22 -0.04 3.95 3.77 2x53T1 SER 38 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.83 2x53T1 THR 39 H 0.01 0.56 0.17 -0.55 8.28 8.47 2x53T1 THR 39 HA 0.01 0.07 0.88 -0.75 4.39 4.60 2x53T1 THR 39 HB 0.01 0.05 0.05 -0.04 4.32 4.39 2x53T1 THR 39 HG23 0.00 0.01 0.16 -0.04 1.22 1.35 2x53T1 ASN 40 H 0.02 0.21 0.06 -0.55 8.53 8.26 2x53T1 ASN 40 HA 0.02 0.13 0.30 -0.75 4.76 4.45 2x53T1 ASN 40 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.84 2x53T1 ASN 40 HB3 0.02 0.05 -0.04 -0.04 2.79 2.77 2x53T1 ASN 40 HD21 0.01 0.05 -0.10 -0.04 7.03 6.95 2x53T1 ASN 40 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2x53T1 ASN 41 H 0.04 0.05 -0.19 -0.55 8.53 7.88 2x53T1 ASN 41 HA 0.07 0.04 0.26 -0.75 4.76 4.37 2x53T1 ASN 41 HB2 0.04 -0.05 0.17 -0.04 2.88 3.00 2x53T1 ASN 41 HB3 0.04 0.02 0.17 -0.04 2.79 2.98 2x53T1 ASN 41 HD21 0.01 0.01 0.07 -0.04 7.03 7.08 2x53T1 ASN 41 HD22 0.02 -0.31 0.10 -0.04 7.74 7.51 2x53T1 ILE 42 H 0.07 0.02 -0.11 -0.55 8.25 7.68 2x53T1 ILE 42 HA 0.08 0.31 0.81 -0.75 4.18 4.63 2x53T1 ILE 42 HB 0.03 -0.06 0.07 -0.04 1.89 1.89 2x53T1 ILE 42 HG12 0.02 0.06 -0.14 -0.04 1.49 1.39 2x53T1 ILE 42 HG13 0.03 -0.11 -0.31 -0.04 1.21 0.78 2x53T1 ILE 42 HG23 -0.00 0.02 -0.27 -0.04 0.93 0.63 2x53T1 ILE 42 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 2x53T1 TRP 43 H 0.22 0.43 0.32 -0.55 7.97 8.39 2x53T1 TRP 43 HA -0.00 0.11 0.85 -0.75 4.62 4.83 2x53T1 TRP 43 HB2 -0.00 -0.00 -0.02 -0.04 3.23 3.16 2x53T1 TRP 43 HB3 -0.00 0.01 0.07 -0.04 3.23 3.27 2x53T1 TRP 43 HD1 -0.00 -0.03 -0.22 -0.04 7.22 6.93 2x53T1 TRP 43 HE1 -0.00 -0.03 -0.07 -0.04 10.20 10.06 2x53T1 TRP 43 HE3 -0.00 0.02 0.02 -0.04 7.59 7.59 2x53T1 TRP 43 HZ2 -0.00 -0.02 0.02 -0.04 7.44 7.40 2x53T1 TRP 43 HZ3 -0.00 -0.01 0.02 -0.04 7.13 7.10 2x53T1 TRP 43 HH2 -0.00 -0.01 0.02 -0.04 7.19 7.16 2x53T1 GLN 44 H -1.11 0.20 0.12 -0.55 8.47 7.14 2x53T1 GLN 44 HA -0.17 0.25 0.98 -0.75 4.36 4.66 2x53T1 GLN 44 HB2 -0.39 -0.04 0.01 -0.04 2.15 1.69 2x53T1 GLN 44 HB3 -0.20 -0.00 -0.30 -0.04 2.02 1.48 2x53T1 GLN 44 HG2 -0.11 -0.02 -0.28 -0.04 2.40 1.95 2x53T1 GLN 44 HG3 -0.17 -0.03 -0.41 -0.04 2.39 1.74 2x53T1 GLN 44 HE21 -0.09 0.00 -0.08 -0.04 6.97 6.76 2x53T1 GLN 44 HE22 -0.12 0.02 -0.12 -0.04 7.69 7.43 2x53T1 SER 45 H -0.08 0.52 0.18 -0.55 8.46 8.53 2x53T1 SER 45 HA -0.08 0.12 0.89 -0.75 4.49 4.67 2x53T1 SER 45 HB2 0.06 0.00 0.02 -0.04 3.95 3.99 2x53T1 SER 45 HB3 0.14 0.01 -0.02 -0.04 3.93 4.02 2x53T1 ASN 46 H -0.05 0.16 0.09 -0.55 8.53 8.18 2x53T1 ASN 46 HA -0.04 0.03 0.34 -0.75 4.76 4.34 2x53T1 ASN 46 HB2 -0.00 -0.02 -0.02 -0.04 2.88 2.80 2x53T1 ASN 46 HB3 -0.01 0.12 0.06 -0.04 2.79 2.91 2x53T1 ASN 46 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 2x53T1 ASN 46 HD22 -0.01 0.01 0.16 -0.04 7.74 7.87 2x53T1 GLY 47 H -0.09 0.07 -0.24 -0.55 8.43 7.62 2x53T1 GLY 47 HA2 -0.07 -0.01 0.24 -0.51 4.01 3.66 2x53T1 GLY 47 HA3 -0.04 0.10 0.31 -0.51 4.01 3.87 2x53T1 ILE 48 H -0.04 0.41 -0.59 -0.55 8.25 7.48 2x53T1 ILE 48 HA -0.03 0.07 0.74 -0.75 4.18 4.20 2x53T1 ILE 48 HB -0.01 -0.00 0.03 -0.04 1.89 1.86 2x53T1 ILE 48 HG12 -0.01 0.08 0.15 -0.04 1.49 1.66 2x53T1 ILE 48 HG13 0.00 -0.05 -0.02 -0.04 1.21 1.09 2x53T1 ILE 48 HG23 -0.01 0.01 0.00 -0.04 0.93 0.89 2x53T1 ILE 48 HD13 -0.00 0.02 0.07 -0.04 0.88 0.92 2x53T1 GLY 49 H -0.02 0.16 0.15 -0.55 8.43 8.17 2x53T1 GLY 49 HA2 -0.05 0.09 0.64 -0.51 4.01 4.17 2x53T1 GLY 49 HA3 -0.03 0.01 0.21 -0.51 4.01 3.69 2x53T1 VAL 50 H 0.02 0.56 0.31 -0.55 8.24 8.58 2x53T1 VAL 50 HA 0.03 0.10 0.85 -0.75 4.13 4.36 2x53T1 VAL 50 HB 0.10 0.10 0.19 -0.04 2.12 2.47 2x53T1 VAL 50 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 2x53T1 VAL 50 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.84 2x53T1 MET 51 H 0.03 0.19 0.16 -0.55 8.47 8.30 2x53T1 MET 51 HA 0.04 0.09 0.88 -0.75 4.52 4.78 2x53T1 MET 51 HB2 0.02 -0.06 -0.07 -0.04 2.15 2.00 2x53T1 MET 51 HB3 0.02 0.01 0.09 -0.04 2.03 2.11 2x53T1 MET 51 HG2 0.02 0.22 -0.33 -0.04 2.63 2.51 2x53T1 MET 51 HG3 0.02 -0.09 -0.12 -0.04 2.56 2.33 2x53T1 MET 51 HE3 0.01 0.00 -0.11 -0.04 2.10 1.97 2x53T1 GLY 52 H 0.05 0.28 0.03 -0.55 8.43 8.24 2x53T1 GLY 52 HA2 0.03 0.04 0.45 -0.51 4.01 4.02 2x53T1 GLY 52 HA3 0.03 -0.01 0.44 -0.51 4.01 3.96 2x53T1 THR 53 H 0.02 0.15 0.11 -0.55 8.28 8.01 2x53T1 THR 53 HA 0.01 0.14 0.85 -0.75 4.39 4.65 2x53T1 THR 53 HB 0.01 0.02 -0.04 -0.04 4.32 4.27 2x53T1 THR 53 HG23 0.01 0.01 -0.09 -0.04 1.22 1.10 2x53T1 ARG 54 H 0.01 0.17 0.07 -0.55 8.46 8.15 2x53T1 ARG 54 HA 0.01 0.36 0.87 -0.75 4.34 4.82 2x53T1 ARG 54 HB2 0.01 -0.05 -0.25 -0.04 1.90 1.57 2x53T1 ARG 54 HB3 0.01 -0.01 -0.12 -0.04 1.80 1.64 2x53T1 ARG 54 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 2x53T1 ARG 54 HG3 0.01 -0.01 0.07 -0.04 1.67 1.71 2x53T1 ARG 54 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.05 2x53T1 ARG 54 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.11 2x53T1 SER 55 H 0.01 0.55 0.25 -0.55 8.46 8.73 2x53T1 SER 55 HA -0.00 0.08 0.60 -0.75 4.49 4.42 2x53T1 SER 55 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 2x53T1 SER 55 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2x53T1 ILE 56 H 0.00 0.23 0.14 -0.55 8.25 8.07 2x53T1 ILE 56 HA 0.01 0.10 0.75 -0.75 4.18 4.29 2x53T1 ILE 56 HB 0.02 -0.02 0.02 -0.04 1.89 1.86 2x53T1 ILE 56 HG12 0.04 -0.07 -0.01 -0.04 1.49 1.41 2x53T1 ILE 56 HG13 0.03 0.09 -0.13 -0.04 1.21 1.15 2x53T1 ILE 56 HG23 0.01 0.00 0.14 -0.04 0.93 1.04 2x53T1 ILE 56 HD13 0.04 0.03 -0.14 -0.04 0.88 0.76 2x53T1 THR 57 H 0.00 0.27 0.29 -0.55 8.28 8.30 2x53T1 THR 57 HA -0.02 0.03 0.50 -0.75 4.39 4.15 2x53T1 THR 57 HB -0.00 -0.06 -0.05 -0.04 4.32 4.16 2x53T1 THR 57 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2x53T1 GLN 58 H -0.03 0.16 0.18 -0.55 8.47 8.23 2x53T1 GLN 58 HA -0.03 0.21 0.95 -0.75 4.36 4.75 2x53T1 GLN 58 HB2 -0.07 -0.05 0.09 -0.04 2.15 2.08 2x53T1 GLN 58 HB3 -0.10 0.07 0.01 -0.04 2.02 1.95 2x53T1 GLN 58 HG2 -0.04 0.03 -0.19 -0.04 2.40 2.16 2x53T1 GLN 58 HG3 -0.09 -0.10 0.01 -0.04 2.39 2.16 2x53T1 GLN 58 HE21 0.03 0.26 0.09 -0.04 6.97 7.31 2x53T1 GLN 58 HE22 -0.03 -0.07 0.07 -0.04 7.69 7.62 2x53T1 PRO 59 HA -0.03 0.06 0.72 -0.51 4.44 4.68 2x53T1 PRO 59 HB2 -0.02 0.11 -0.05 -0.04 2.28 2.27 2x53T1 PRO 59 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 2x53T1 PRO 59 HG2 -0.01 0.08 -0.12 -0.04 2.03 1.94 2x53T1 PRO 59 HG3 0.01 -0.04 -0.15 -0.04 2.03 1.81 2x53T1 PRO 59 HD2 -0.03 0.20 0.11 -0.04 3.68 3.92 2x53T1 PRO 59 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2x53T1 GLN 60 H -0.03 0.04 0.16 -0.55 8.47 8.10 2x53T1 GLN 60 HA -0.02 0.08 0.45 -0.75 4.36 4.11 2x53T1 GLN 60 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.11 2x53T1 GLN 60 HB3 -0.03 -0.00 0.02 -0.04 2.02 1.97 2x53T1 GLN 60 HG2 -0.01 0.08 0.11 -0.04 2.40 2.54 2x53T1 GLN 60 HG3 -0.02 -0.04 0.13 -0.04 2.39 2.41 2x53T1 GLN 60 HE21 -0.03 0.01 -0.08 -0.04 6.97 6.83 2x53T1 GLN 60 HE22 -0.02 -0.00 -0.11 -0.04 7.69 7.52 2x53T1 ILE 61 H 0.01 0.34 0.26 -0.55 8.25 8.31 2x53T1 ILE 61 HA -0.17 0.11 0.98 -0.75 4.18 4.34 2x53T1 ILE 61 HB -0.05 -0.07 0.11 -0.04 1.89 1.84 2x53T1 ILE 61 HG12 -0.13 0.32 0.04 -0.04 1.49 1.67 2x53T1 ILE 61 HG13 -0.11 0.06 -0.16 -0.04 1.21 0.96 2x53T1 ILE 61 HG23 -0.62 -0.02 -0.12 -0.04 0.93 0.13 2x53T1 ILE 61 HD13 -0.19 -0.03 -0.04 -0.04 0.88 0.58 2x53T1 GLU 62 H -0.23 0.10 0.20 -0.55 8.60 8.12 2x53T1 GLU 62 HA -0.10 0.34 1.08 -0.75 4.29 4.86 2x53T1 GLU 62 HB2 -0.08 -0.04 -0.05 -0.04 2.09 1.88 2x53T1 GLU 62 HB3 -0.09 -0.02 0.15 -0.04 1.99 1.98 2x53T1 GLU 62 HG2 -0.05 0.09 -0.25 -0.04 2.34 2.09 2x53T1 GLU 62 HG3 -0.06 -0.03 -0.21 -0.04 2.34 2.01 2x53T1 PHE 63 H 0.00 0.67 0.34 -0.55 8.34 8.81 2x53T1 PHE 63 HA -0.06 0.30 0.82 -0.75 4.62 4.93 2x53T1 PHE 63 HB2 -0.68 -0.01 0.04 -0.04 3.15 2.46 2x53T1 PHE 63 HB3 -0.30 -0.02 -0.07 -0.04 3.06 2.62 2x53T1 PHE 63 HD2 -0.14 0.07 -0.23 -0.04 7.28 6.94 2x53T1 PHE 63 HE2 -0.29 0.01 -0.15 -0.04 7.38 6.90 2x53T1 PHE 63 HZ -0.39 -0.01 -0.12 -0.04 7.32 6.76 2x53T1 LYS 64 H 0.22 0.91 0.27 -0.55 8.42 9.27 2x53T1 LYS 64 HA 0.10 0.08 0.65 -0.75 4.32 4.40 2x53T1 LYS 64 HB2 0.16 0.12 0.05 -0.04 1.87 2.17 2x53T1 LYS 64 HB3 0.24 -0.07 0.10 -0.04 1.79 2.01 2x53T1 LYS 64 HG2 0.09 -0.01 -0.08 -0.04 1.46 1.43 2x53T1 LYS 64 HG3 0.07 -0.01 -0.06 -0.04 1.46 1.42 2x53T1 LYS 64 HD2 0.09 0.00 -0.06 -0.04 1.69 1.67 2x53T1 LYS 64 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 2x53T1 LYS 64 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2x53T1 LYS 64 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.90 2x53T1 LEU 65 H 0.10 0.79 0.44 -0.55 8.37 9.16 2x53T1 LEU 65 HA 0.23 0.45 0.98 -0.75 4.35 5.25 2x53T1 LEU 65 HB2 0.17 -0.06 -0.02 -0.04 1.64 1.69 2x53T1 LEU 65 HB3 0.10 0.02 0.07 -0.04 1.64 1.79 2x53T1 LEU 65 HG 0.08 0.07 -0.33 -0.04 1.64 1.43 2x53T1 LEU 65 HD13 0.29 -0.02 -0.16 -0.04 0.93 1.01 2x53T1 LEU 65 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 2x53T1 GLU 66 H 0.22 0.61 0.35 -0.55 8.60 9.23 2x53T1 GLU 66 HA 0.05 0.33 1.03 -0.75 4.29 4.95 2x53T1 GLU 66 HB2 0.37 0.01 0.09 -0.04 2.09 2.52 2x53T1 GLU 66 HB3 -0.26 0.05 -0.01 -0.04 1.99 1.73 2x53T1 GLU 66 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 2x53T1 GLU 66 HG3 0.01 0.20 0.26 -0.04 2.34 2.77 2x53T1 THR 67 H -0.05 0.25 0.35 -0.55 8.28 8.27 2x53T1 THR 67 HA 0.02 0.27 1.02 -0.75 4.39 4.95 2x53T1 THR 67 HB 0.01 -0.07 0.12 -0.04 4.32 4.34 2x53T1 THR 67 HG23 -0.15 0.01 -0.07 -0.04 1.22 0.98 2x53T1 PHE 68 H 0.20 0.30 0.20 -0.55 8.34 8.49 2x53T1 PHE 68 HA 0.06 0.21 0.96 -0.75 4.62 5.10 2x53T1 PHE 68 HB2 0.04 0.03 0.19 -0.04 3.15 3.36 2x53T1 PHE 68 HB3 0.04 -0.04 0.20 -0.04 3.06 3.22 2x53T1 PHE 68 HD2 0.06 0.14 -0.07 -0.04 7.28 7.37 2x53T1 PHE 68 HE2 0.15 -0.03 -0.09 -0.04 7.38 7.37 2x53T1 PHE 68 HZ 0.28 -0.05 -0.07 -0.04 7.32 7.45 2x53T1 GLY 69 H 0.08 0.03 -0.15 -0.55 8.43 7.84 2x53T1 GLY 69 HA2 0.08 0.03 0.31 -0.51 4.01 3.93 2x53T1 GLY 69 HA3 0.07 -0.06 0.18 -0.51 4.01 3.68 2x53T1 GLU 70 H 0.05 -0.03 0.19 -0.55 8.60 8.26 2x53T1 GLU 70 HA 0.05 0.27 0.80 -0.75 4.29 4.65 2x53T1 GLU 70 HB2 0.03 -0.09 0.09 -0.04 2.09 2.09 2x53T1 GLU 70 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 2x53T1 GLU 70 HG2 0.04 0.08 -0.00 -0.04 2.34 2.42 2x53T1 GLU 70 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 2x53T1 SER 71 H 0.04 -0.03 0.16 -0.55 8.46 8.08 2x53T1 SER 71 HA 0.02 0.22 0.71 -0.75 4.49 4.68 2x53T1 SER 71 HB2 0.03 -0.05 0.18 -0.04 3.95 4.06 2x53T1 SER 71 HB3 0.03 0.17 -0.05 -0.04 3.93 4.04 2x53T1 LEU 72 H 0.02 0.16 0.09 -0.55 8.37 8.09 2x53T1 LEU 72 HA -0.06 0.25 0.45 -0.75 4.35 4.24 2x53T1 LEU 72 HB2 0.02 -0.03 0.12 -0.04 1.64 1.70 2x53T1 LEU 72 HB3 0.10 0.04 -0.04 -0.04 1.64 1.70 2x53T1 LEU 72 HG -0.10 -0.04 -0.06 -0.04 1.64 1.39 2x53T1 LEU 72 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 2x53T1 LEU 72 HD23 -0.33 0.04 0.07 -0.04 0.89 0.63 2x53T1 GLU 73 H 0.06 0.06 -0.10 -0.55 8.60 8.09 2x53T1 GLU 73 HA 0.13 0.12 0.37 -0.75 4.29 4.16 2x53T1 GLU 73 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 2x53T1 GLU 73 HB3 0.05 -0.05 0.07 -0.04 1.99 2.02 2x53T1 GLU 73 HG2 0.05 0.01 -0.13 -0.04 2.34 2.23 2x53T1 GLU 73 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2x53T1 GLU 74 H 0.06 0.02 -0.25 -0.55 8.60 7.88 2x53T1 GLU 74 HA 0.07 0.12 0.39 -0.75 4.29 4.11 2x53T1 GLU 74 HB2 0.05 0.03 0.13 -0.04 2.09 2.25 2x53T1 GLU 74 HB3 0.05 -0.13 0.19 -0.04 1.99 2.07 2x53T1 GLU 74 HG2 0.06 0.03 -0.00 -0.04 2.34 2.38 2x53T1 GLU 74 HG3 0.05 0.07 0.07 -0.04 2.34 2.49 2x53T1 ASN 75 H 0.07 0.49 -0.14 -0.55 8.53 8.40 2x53T1 ASN 75 HA 0.06 -0.04 0.50 -0.75 4.76 4.53 2x53T1 ASN 75 HB2 0.03 0.19 0.11 -0.04 2.88 3.17 2x53T1 ASN 75 HB3 0.30 0.01 0.01 -0.04 2.79 3.07 2x53T1 ASN 75 HD21 0.03 0.09 -0.37 -0.04 7.03 6.74 2x53T1 ASN 75 HD22 0.01 0.38 -0.15 -0.04 7.74 7.94 2x53T1 TYR 76 H 0.19 0.48 -0.10 -0.55 8.29 8.32 2x53T1 TYR 76 HA 0.07 0.05 0.48 -0.75 4.56 4.40 2x53T1 TYR 76 HB2 0.04 0.12 0.17 -0.04 3.06 3.35 2x53T1 TYR 76 HB3 0.05 -0.02 -0.03 -0.04 2.98 2.93 2x53T1 TYR 76 HD2 0.05 0.02 -0.03 -0.04 7.15 7.16 2x53T1 TYR 76 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 2x53T1 GLN 77 H 0.14 0.36 -0.24 -0.55 8.47 8.19 2x53T1 GLN 77 HA 0.09 0.05 0.44 -0.75 4.36 4.19 2x53T1 GLN 77 HB2 0.08 0.10 0.11 -0.04 2.15 2.40 2x53T1 GLN 77 HB3 0.08 0.07 0.09 -0.04 2.02 2.22 2x53T1 GLN 77 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.39 2x53T1 GLN 77 HG3 0.08 -0.02 -0.02 -0.04 2.39 2.39 2x53T1 GLN 77 HE21 0.06 0.03 0.00 -0.04 6.97 7.01 2x53T1 GLN 77 HE22 0.08 -0.03 0.06 -0.04 7.69 7.76 2x53T1 LEU 78 H 0.06 0.28 -0.34 -0.55 8.37 7.82 2x53T1 LEU 78 HA 0.17 0.06 0.53 -0.75 4.35 4.36 2x53T1 LEU 78 HB2 0.00 0.12 0.18 -0.04 1.64 1.91 2x53T1 LEU 78 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.59 2x53T1 LEU 78 HG 0.09 0.23 0.07 -0.04 1.64 1.99 2x53T1 LEU 78 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2x53T1 LEU 78 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.97 2x53T1 MET 79 H -0.12 0.50 -0.00 -0.55 8.47 8.30 2x53T1 MET 79 HA -0.09 -0.01 0.33 -0.75 4.52 4.00 2x53T1 MET 79 HB2 -0.30 0.10 0.18 -0.04 2.15 2.09 2x53T1 MET 79 HB3 -0.22 0.01 0.00 -0.04 2.03 1.78 2x53T1 MET 79 HG2 -0.64 -0.03 0.06 -0.04 2.63 1.97 2x53T1 MET 79 HG3 -1.84 0.03 0.02 -0.04 2.56 0.73 2x53T1 MET 79 HE3 -0.14 0.02 -0.00 -0.04 2.10 1.94 2x53T1 LYS 80 H 0.03 0.43 -0.29 -0.55 8.42 8.04 2x53T1 LYS 80 HA 0.02 0.02 0.35 -0.75 4.32 3.96 2x53T1 LYS 80 HB2 0.07 0.07 0.09 -0.04 1.87 2.06 2x53T1 LYS 80 HB3 0.07 0.03 0.07 -0.04 1.79 1.92 2x53T1 LYS 80 HG2 0.04 -0.00 -0.15 -0.04 1.46 1.31 2x53T1 LYS 80 HG3 0.03 -0.02 0.00 -0.04 1.46 1.43 2x53T1 LYS 80 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 2x53T1 LYS 80 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 2x53T1 LYS 80 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 2x53T1 LYS 80 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2x53T1 ASP 81 H 0.10 0.39 -0.19 -0.55 8.40 8.15 2x53T1 ASP 81 HA 0.11 0.03 0.47 -0.75 4.63 4.49 2x53T1 ASP 81 HB2 0.29 0.08 0.23 -0.04 2.71 3.26 2x53T1 ASP 81 HB3 0.39 -0.06 0.00 -0.04 2.70 2.98 2x53T1 PHE 82 H 0.07 0.79 -0.01 -0.55 8.34 8.64 2x53T1 PHE 82 HA -1.12 0.02 0.44 -0.75 4.62 3.21 2x53T1 PHE 82 HB2 -1.00 -0.05 0.03 -0.04 3.15 2.09 2x53T1 PHE 82 HB3 -0.38 0.06 0.04 -0.04 3.06 2.74 2x53T1 PHE 82 HD2 -1.64 0.00 -0.10 -0.04 7.28 5.51 2x53T1 PHE 82 HE2 -0.22 -0.01 -0.13 -0.04 7.38 6.97 2x53T1 PHE 82 HZ -0.27 -0.01 -0.15 -0.04 7.32 6.85 2x53T1 VAL 83 H -0.10 0.50 -0.02 -0.55 8.24 8.07 2x53T1 VAL 83 HA -0.40 -0.00 0.34 -0.75 4.13 3.32 2x53T1 VAL 83 HB -0.08 0.13 0.09 -0.04 2.12 2.22 2x53T1 VAL 83 HG13 -0.10 -0.01 -0.09 -0.04 0.97 0.73 2x53T1 VAL 83 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 2x53T1 ASN 84 H -0.08 0.43 -0.25 -0.55 8.53 8.08 2x53T1 ASN 84 HA -0.06 0.04 0.46 -0.75 4.76 4.45 2x53T1 ASN 84 HB2 -0.00 0.17 0.13 -0.04 2.88 3.14 2x53T1 ASN 84 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.74 2x53T1 ASN 84 HD21 0.01 -0.09 0.00 -0.04 7.03 6.91 2x53T1 ASN 84 HD22 0.02 0.01 -0.01 -0.04 7.74 7.71 2x53T1 ASP 85 H -0.11 0.41 -0.24 -0.55 8.40 7.92 2x53T1 ASP 85 HA 0.01 0.00 0.44 -0.75 4.63 4.32 2x53T1 ASP 85 HB2 -0.17 0.19 0.18 -0.04 2.71 2.88 2x53T1 ASP 85 HB3 0.11 -0.08 -0.00 -0.04 2.70 2.68 2x53T1 ILE 86 H -0.31 0.34 -0.25 -0.55 8.25 7.48 2x53T1 ILE 86 HA -0.13 0.03 0.41 -0.75 4.18 3.73 2x53T1 ILE 86 HB -0.28 0.16 0.09 -0.04 1.89 1.82 2x53T1 ILE 86 HG12 -0.29 -0.05 -0.08 -0.04 1.49 1.02 2x53T1 ILE 86 HG13 -0.74 0.09 -0.05 -0.04 1.21 0.46 2x53T1 ILE 86 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2x53T1 ILE 86 HD13 -0.83 -0.04 -0.14 -0.04 0.88 -0.17 2x53T1 LEU 87 H -0.10 0.21 -0.25 -0.55 8.37 7.68 2x53T1 LEU 87 HA -0.03 0.09 0.48 -0.75 4.35 4.14 2x53T1 LEU 87 HB2 -0.04 0.03 0.13 -0.04 1.64 1.71 2x53T1 LEU 87 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2x53T1 LEU 87 HG -0.08 0.18 0.02 -0.04 1.64 1.71 2x53T1 LEU 87 HD13 -0.04 -0.05 -0.10 -0.04 0.93 0.69 2x53T1 LEU 87 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 2x53T1 SER 88 H -0.03 0.47 -0.09 -0.55 8.46 8.27 2x53T1 SER 88 HA -0.00 -0.03 0.35 -0.75 4.49 4.05 2x53T1 SER 88 HB2 0.01 -0.09 0.04 -0.04 3.95 3.86 2x53T1 SER 88 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 2x53T1 LYS 89 H -0.03 0.28 -0.32 -0.55 8.42 7.80 2x53T1 LYS 89 HA -0.02 0.01 0.70 -0.75 4.32 4.26 2x53T1 LYS 89 HB2 -0.07 0.07 0.05 -0.04 1.87 1.88 2x53T1 LYS 89 HB3 -0.14 0.02 0.11 -0.04 1.79 1.74 2x53T1 LYS 89 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.36 2x53T1 LYS 89 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.34 2x53T1 LYS 89 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 2x53T1 LYS 89 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.54 2x53T1 LYS 89 HE2 -0.02 -0.10 -0.20 -0.04 2.99 2.63 2x53T1 LYS 89 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2x53T1 LYS 90 H 0.03 0.08 0.13 -0.55 8.42 8.11 2x53T1 LYS 90 HA 0.06 0.14 0.40 -0.75 4.32 4.17 2x53T1 LYS 90 HB2 0.10 -0.02 0.11 -0.04 1.87 2.02 2x53T1 LYS 90 HB3 0.07 0.01 0.13 -0.04 1.79 1.96 2x53T1 LYS 90 HG2 0.17 -0.03 0.08 -0.04 1.46 1.64 2x53T1 LYS 90 HG3 0.47 -0.00 -0.13 -0.04 1.46 1.76 2x53T1 LYS 90 HD2 0.09 -0.00 0.03 -0.04 1.69 1.76 2x53T1 LYS 90 HD3 0.17 0.05 -0.07 -0.04 1.68 1.78 2x53T1 LYS 90 HE2 0.07 -0.09 -0.06 -0.04 2.99 2.86 2x53T1 LYS 90 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 2x53T1 PHE 91 H -0.02 0.16 -0.21 -0.55 8.34 7.72 2x53T1 PHE 91 HA 0.04 0.10 0.68 -0.75 4.62 4.68 2x53T1 PHE 91 HB2 0.03 0.09 -0.06 -0.04 3.15 3.16 2x53T1 PHE 91 HB3 0.02 0.02 -0.22 -0.04 3.06 2.83 2x53T1 PHE 91 HD2 0.03 -0.01 -0.21 -0.04 7.28 7.05 2x53T1 PHE 91 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.22 2x53T1 PHE 91 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.18 2x53T1 VAL 92 H 0.14 0.53 0.25 -0.55 8.24 8.62 2x53T1 VAL 92 HA -0.09 0.26 1.03 -0.75 4.13 4.58 2x53T1 VAL 92 HB 0.06 -0.06 0.08 -0.04 2.12 2.16 2x53T1 VAL 92 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.73 2x53T1 VAL 92 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 2x53T1 THR 93 H -0.00 0.38 0.24 -0.55 8.28 8.34 2x53T1 THR 93 HA 0.17 0.17 0.89 -0.75 4.39 4.87 2x53T1 THR 93 HB 0.02 -0.11 0.13 -0.04 4.32 4.32 2x53T1 THR 93 HG23 0.11 0.02 -0.13 -0.04 1.22 1.17 2x53T1 LEU 94 H 0.14 0.59 0.53 -0.55 8.37 9.08 2x53T1 LEU 94 HA 0.16 0.25 0.91 -0.75 4.35 4.92 2x53T1 LEU 94 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 2x53T1 LEU 94 HB3 0.12 -0.08 0.17 -0.04 1.64 1.81 2x53T1 LEU 94 HG 0.28 -0.00 -0.18 -0.04 1.64 1.70 2x53T1 LEU 94 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.86 2x53T1 LEU 94 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 2x53T1 GLU 95 H 0.24 0.29 0.36 -0.55 8.60 8.94 2x53T1 GLU 95 HA -0.03 0.26 1.05 -0.75 4.29 4.81 2x53T1 GLU 95 HB2 0.18 0.02 -0.07 -0.04 2.09 2.18 2x53T1 GLU 95 HB3 0.24 -0.09 0.20 -0.04 1.99 2.30 2x53T1 GLU 95 HG2 -0.04 0.01 -0.36 -0.04 2.34 1.91 2x53T1 GLU 95 HG3 -0.47 0.07 -0.11 -0.04 2.34 1.79 2x53T1 TYR 96 H 0.08 0.61 0.20 -0.55 8.29 8.63 2x53T1 TYR 96 HA 0.14 0.12 0.85 -0.75 4.56 4.92 2x53T1 TYR 96 HB2 -0.17 -0.03 -0.03 -0.04 3.06 2.78 2x53T1 TYR 96 HB3 -0.58 -0.09 0.12 -0.04 2.98 2.39 2x53T1 TYR 96 HD2 -0.79 0.01 -0.01 -0.04 7.15 6.32 2x53T1 TYR 96 HE2 -0.20 -0.01 -0.06 -0.04 6.85 6.53 2x53T1 GLN 97 H 0.03 0.47 0.31 -0.55 8.47 8.73 2x53T1 GLN 97 HA -0.25 0.30 1.24 -0.75 4.36 4.90 2x53T1 GLN 97 HB2 -0.08 -0.05 -0.08 -0.04 2.15 1.90 2x53T1 GLN 97 HB3 -0.09 -0.03 0.17 -0.04 2.02 2.02 2x53T1 GLN 97 HG2 -0.16 0.09 -0.11 -0.04 2.40 2.17 2x53T1 GLN 97 HG3 -0.13 0.02 0.07 -0.04 2.39 2.31 2x53T1 GLN 97 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 2x53T1 GLN 97 HE22 -0.06 0.06 -0.07 -0.04 7.69 7.58 2x53T1 THR 98 H -0.56 0.78 0.37 -0.55 8.28 8.32 2x53T1 THR 98 HA -0.37 0.22 0.60 -0.75 4.39 4.09 2x53T1 THR 98 HB -0.56 -0.07 0.16 -0.04 4.32 3.80 2x53T1 THR 98 HG23 -0.59 0.00 -0.16 -0.04 1.22 0.43 2x53T1 GLU 99 H -0.28 0.21 0.11 -0.55 8.60 8.10 2x53T1 GLU 99 HA -0.15 0.12 0.34 -0.75 4.29 3.84 2x53T1 GLU 99 HB2 -0.15 -0.09 0.12 -0.04 2.09 1.93 2x53T1 GLU 99 HB3 -0.10 0.00 0.06 -0.04 1.99 1.91 2x53T1 GLU 99 HG2 -0.10 0.08 0.08 -0.04 2.34 2.37 2x53T1 GLU 99 HG3 -0.14 0.12 0.14 -0.04 2.34 2.42 2x53T1 ILE 100 H -0.33 -0.04 -0.18 -0.55 8.25 7.14 2x53T1 ILE 100 HA -0.09 0.22 0.81 -0.75 4.18 4.37 2x53T1 ILE 100 HB 0.01 0.02 0.00 -0.04 1.89 1.88 2x53T1 ILE 100 HG12 -0.18 -0.05 0.03 -0.04 1.49 1.25 2x53T1 ILE 100 HG13 -0.23 -0.03 -0.03 -0.04 1.21 0.88 2x53T1 ILE 100 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.79 2x53T1 ILE 100 HD13 0.11 0.01 -0.05 -0.04 0.88 0.92 2x53T1 PHE 101 H -0.67 0.04 -0.08 -0.55 8.34 7.07 2x53T1 PHE 101 HA -0.12 0.25 0.93 -0.75 4.62 4.92 2x53T1 PHE 101 HB2 -0.20 -0.03 -0.04 -0.04 3.15 2.85 2x53T1 PHE 101 HB3 -0.16 0.06 -0.22 -0.04 3.06 2.71 2x53T1 PHE 101 HD2 -0.33 0.05 -0.30 -0.04 7.28 6.66 2x53T1 PHE 101 HE2 -0.98 0.02 -0.16 -0.04 7.38 6.22 2x53T1 PHE 101 HZ -0.98 0.01 -0.10 -0.04 7.32 6.20 2x53T1 GLN 102 H 0.06 0.18 0.07 -0.55 8.47 8.24 2x53T1 GLN 102 HA -0.09 0.31 0.96 -0.75 4.36 4.78 2x53T1 GLN 102 HB2 -0.07 0.05 -0.11 -0.04 2.15 1.98 2x53T1 GLN 102 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.07 2x53T1 GLN 102 HG2 -0.31 0.01 -0.18 -0.04 2.40 1.87 2x53T1 GLN 102 HG3 -0.15 0.01 -0.03 -0.04 2.39 2.18 2x53T1 GLN 102 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.93 2x53T1 GLN 102 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 2x53T1 VAL 103 H -0.14 0.62 0.26 -0.55 8.24 8.43 2x53T1 VAL 103 HA -0.10 0.21 0.87 -0.75 4.13 4.36 2x53T1 VAL 103 HB 0.12 -0.07 0.05 -0.04 2.12 2.17 2x53T1 VAL 103 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 2x53T1 VAL 103 HG23 -0.73 -0.02 -0.04 -0.04 0.95 0.12 2x53T1 TYR 104 H 0.10 0.27 0.30 -0.55 8.29 8.42 2x53T1 TYR 104 HA 0.17 0.23 1.10 -0.75 4.56 5.31 2x53T1 TYR 104 HB2 -1.16 0.04 0.04 -0.04 3.06 1.94 2x53T1 TYR 104 HB3 -0.25 0.05 0.07 -0.04 2.98 2.82 2x53T1 TYR 104 HD2 -0.19 0.14 -0.07 -0.04 7.15 6.99 2x53T1 TYR 104 HE2 -0.09 -0.04 -0.07 -0.04 6.85 6.61 2x53T1 ALA 105 H 0.31 0.64 0.38 -0.55 8.40 9.18 2x53T1 ALA 105 HA 0.19 0.29 0.92 -0.75 4.34 4.99 2x53T1 ALA 105 HB3 -0.25 -0.02 0.07 -0.04 1.41 1.17 2x53T1 ASP 106 H 0.15 0.47 0.21 -0.55 8.40 8.68 2x53T1 ASP 106 HA 0.28 0.20 0.83 -0.75 4.63 5.19 2x53T1 ASP 106 HB2 0.07 -0.15 0.23 -0.04 2.71 2.82 2x53T1 ASP 106 HB3 0.14 0.06 0.08 -0.04 2.70 2.94 2x53T1 LEU 107 H 0.05 0.30 0.07 -0.55 8.37 8.25 2x53T1 LEU 107 HA 0.05 0.13 0.69 -0.75 4.35 4.46 2x53T1 LEU 107 HB2 -0.30 0.09 0.06 -0.04 1.64 1.45 2x53T1 LEU 107 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 2x53T1 LEU 107 HG -0.11 -0.08 -0.05 -0.04 1.64 1.36 2x53T1 LEU 107 HD13 -0.52 0.00 -0.05 -0.04 0.93 0.31 2x53T1 LEU 107 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.61 2x53T1 ALA 108 H 0.16 0.71 0.40 -0.55 8.40 9.13 2x53T1 ALA 108 HA 0.18 0.15 0.85 -0.75 4.34 4.77 2x53T1 ALA 108 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 2x53T1 LEU 109 H 0.13 0.27 0.10 -0.55 8.37 8.33 2x53T1 LEU 109 HA -0.13 -0.02 0.47 -0.75 4.35 3.92 2x53T1 LEU 109 HB2 0.04 0.03 0.04 -0.04 1.64 1.72 2x53T1 LEU 109 HB3 -0.03 0.07 0.10 -0.04 1.64 1.74 2x53T1 LEU 109 HG -0.13 0.02 -0.09 -0.04 1.64 1.40 2x53T1 LEU 109 HD13 -0.12 -0.01 -0.33 -0.04 0.93 0.43 2x53T1 LEU 109 HD23 -0.47 0.00 -0.07 -0.04 0.89 0.31 2x53T1 ALA 110 H -0.21 0.33 0.47 -0.55 8.40 8.45 2x53T1 ALA 110 HA -0.04 0.17 0.75 -0.75 4.34 4.46 2x53T1 ALA 110 HB3 -0.05 -0.03 -0.15 -0.04 1.41 1.14 2x53T1 ASP 111 H -0.21 0.50 0.26 -0.55 8.40 8.40 2x53T1 ASP 111 HA -0.09 0.13 0.63 -0.75 4.63 4.54 2x53T1 ASP 111 HB2 -0.06 0.12 -0.12 -0.04 2.71 2.61 2x53T1 ASP 111 HB3 -0.08 -0.11 -0.02 -0.04 2.70 2.45 2x53T1 VAL 112 H -0.07 0.30 0.19 -0.55 8.24 8.10 2x53T1 VAL 112 HA -0.08 0.19 0.94 -0.75 4.13 4.42 2x53T1 VAL 112 HB -0.13 -0.01 -0.09 -0.04 2.12 1.85 2x53T1 VAL 112 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.80 2x53T1 VAL 112 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.90 2x53T1 THR 113 H -0.01 0.27 0.19 -0.55 8.28 8.18 2x53T1 THR 113 HA 0.01 0.20 1.03 -0.75 4.39 4.87 2x53T1 THR 113 HB 0.02 0.00 0.02 -0.04 4.32 4.32 2x53T1 THR 113 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2x53T1 LYS 114 H 0.05 0.27 0.12 -0.55 8.42 8.31 2x53T1 LYS 114 HA 0.20 0.12 0.79 -0.75 4.32 4.68 2x53T1 LYS 114 HB2 0.10 0.02 -0.14 -0.04 1.87 1.81 2x53T1 LYS 114 HB3 0.11 -0.00 0.09 -0.04 1.79 1.95 2x53T1 LYS 114 HG2 0.30 0.01 -0.14 -0.04 1.46 1.59 2x53T1 LYS 114 HG3 0.45 0.02 0.05 -0.04 1.46 1.94 2x53T1 LYS 114 HD2 0.13 -0.00 -0.06 -0.04 1.69 1.72 2x53T1 LYS 114 HD3 0.19 -0.01 -0.05 -0.04 1.68 1.77 2x53T1 LYS 114 HE2 0.52 -0.01 -0.06 -0.04 2.99 3.41 2x53T1 LYS 114 HE3 0.48 0.01 -0.03 -0.04 2.99 3.41 2x53T1 THR 115 H 0.11 0.24 0.13 -0.55 8.28 8.21 2x53T1 THR 115 HA -0.02 0.19 0.81 -0.75 4.39 4.62 2x53T1 THR 115 HB -0.11 -0.07 0.12 -0.04 4.32 4.22 2x53T1 THR 115 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.05 2x53T1 GLU 116 H -0.18 0.16 0.10 -0.55 8.60 8.14 2x53T1 GLU 116 HA -1.13 0.25 0.81 -0.75 4.29 3.46 2x53T1 GLU 116 HB2 -0.11 0.00 0.12 -0.04 2.09 2.06 2x53T1 GLU 116 HB3 -0.15 0.01 0.21 -0.04 1.99 2.02 2x53T1 GLU 116 HG2 0.17 0.06 -0.06 -0.04 2.34 2.47 2x53T1 GLU 116 HG3 0.03 -0.03 -0.17 -0.04 2.34 2.14 2x53T1 GLY 117 H -0.44 0.10 -0.41 -0.55 8.43 7.13 2x53T1 GLY 117 HA2 -0.25 0.13 0.69 -0.51 4.01 4.07 2x53T1 GLY 117 HA3 -0.22 0.00 0.31 -0.51 4.01 3.60 2x53T1 TYR 118 H -0.29 0.27 -0.00 -0.55 8.29 7.71 2x53T1 TYR 118 HA -0.25 0.28 0.82 -0.75 4.56 4.66 2x53T1 TYR 118 HB2 -0.15 -0.08 0.07 -0.04 3.06 2.86 2x53T1 TYR 118 HB3 -0.23 -0.01 -0.05 -0.04 2.98 2.65 2x53T1 TYR 118 HD2 -0.51 0.13 -0.06 -0.04 7.15 6.67 2x53T1 TYR 118 HE2 -0.85 -0.04 -0.01 -0.04 6.85 5.92 2x53T1 GLY 119 H -0.01 0.31 0.01 -0.55 8.43 8.20 2x53T1 GLY 119 HA2 -0.01 0.13 0.61 -0.51 4.01 4.23 2x53T1 GLY 119 HA3 -0.02 0.05 0.23 -0.51 4.01 3.77 2x53T1 LYS 120 H -0.00 0.15 0.09 -0.55 8.42 8.10 2x53T1 LYS 120 HA 0.00 -0.03 0.22 -0.75 4.32 3.76 2x53T1 LYS 120 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2x53T1 LYS 120 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 2x53T1 LYS 120 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 2x53T1 LYS 120 HG3 0.01 -0.00 0.10 -0.04 1.46 1.52 2x53T1 LYS 120 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2x53T1 LYS 120 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2x53T1 LYS 120 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2x53T1 LYS 120 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 2x53T1 ASN 121 H 0.00 0.11 0.11 -0.55 8.53 8.20 2x53T1 ASN 121 HA -0.00 -0.04 0.26 -0.75 4.76 4.22 2x53T1 ASN 121 HB2 0.02 0.21 -0.08 -0.04 2.88 2.98 2x53T1 ASN 121 HB3 0.01 -0.07 -0.15 -0.04 2.79 2.54 2x53T1 ASN 121 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2x53T1 ASN 121 HD22 0.01 -0.10 0.09 -0.04 7.74 7.70 2x53T1 GLY 122 H -0.04 0.16 -0.13 -0.55 8.43 7.88 2x53T1 GLY 122 HA2 -0.20 0.04 0.22 -0.51 4.01 3.57 2x53T1 GLY 122 HA3 -0.25 -0.11 0.36 -0.51 4.01 3.51 2x53T1 THR 123 H -0.04 0.30 -0.55 -0.55 8.28 7.45 2x53T1 THR 123 HA 0.05 -0.02 0.31 -0.75 4.39 3.98 2x53T1 THR 123 HB -0.03 0.30 -0.11 -0.04 4.32 4.45 2x53T1 THR 123 HG23 -0.04 -0.08 -0.22 -0.04 1.22 0.83 2x53T1 PHE 124 H 0.14 0.16 0.27 -0.55 8.34 8.36 2x53T1 PHE 124 HA 0.06 0.24 0.99 -0.75 4.62 5.15 2x53T1 PHE 124 HB2 -0.03 -0.13 0.13 -0.04 3.15 3.08 2x53T1 PHE 124 HB3 0.01 0.07 -0.07 -0.04 3.06 3.03 2x53T1 PHE 124 HD2 -0.03 -0.06 -0.05 -0.04 7.28 7.11 2x53T1 PHE 124 HE2 -0.21 -0.06 -0.11 -0.04 7.38 6.96 2x53T1 PHE 124 HZ -0.48 -0.04 -0.05 -0.04 7.32 6.71 2x53T1 SER 125 H 0.09 0.28 0.08 -0.55 8.46 8.37 2x53T1 SER 125 HA 0.07 0.18 0.75 -0.75 4.49 4.74 2x53T1 SER 125 HB2 0.01 -0.00 -0.05 -0.04 3.95 3.87 2x53T1 SER 125 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2x53T1 GLU 126 H 0.10 0.80 0.26 -0.55 8.60 9.21 2x53T1 GLU 126 HA 0.06 0.10 0.86 -0.75 4.29 4.56 2x53T1 GLU 126 HB2 0.09 0.01 0.02 -0.04 2.09 2.17 2x53T1 GLU 126 HB3 0.07 0.03 0.12 -0.04 1.99 2.17 2x53T1 GLU 126 HG2 0.29 -0.16 -0.36 -0.04 2.34 2.07 2x53T1 GLU 126 HG3 0.23 0.07 0.04 -0.04 2.34 2.64 2x53T1 LYS 127 H 0.02 0.13 0.18 -0.55 8.42 8.21 2x53T1 LYS 127 HA 0.02 0.34 1.14 -0.75 4.32 5.08 2x53T1 LYS 127 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.87 2x53T1 LYS 127 HB3 -0.02 0.02 -0.08 -0.04 1.79 1.68 2x53T1 LYS 127 HG2 0.02 0.09 -0.15 -0.04 1.46 1.38 2x53T1 LYS 127 HG3 0.03 -0.07 -0.25 -0.04 1.46 1.13 2x53T1 LYS 127 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 2x53T1 LYS 127 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 2x53T1 LYS 127 HE2 0.01 0.05 -0.10 -0.04 2.99 2.91 2x53T1 LYS 127 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.85 2x53T1 ILE 128 H -0.02 0.70 0.37 -0.55 8.25 8.74 2x53T1 ILE 128 HA -0.14 0.24 1.09 -0.75 4.18 4.62 2x53T1 ILE 128 HB -0.01 -0.03 0.00 -0.04 1.89 1.81 2x53T1 ILE 128 HG12 -0.66 -0.01 -0.15 -0.04 1.49 0.63 2x53T1 ILE 128 HG13 -0.31 0.08 0.07 -0.04 1.21 1.01 2x53T1 ILE 128 HG23 -0.15 0.01 0.05 -0.04 0.93 0.80 2x53T1 ILE 128 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 2x53T1 THR 129 H -0.23 1.00 0.45 -0.55 8.28 8.95 2x53T1 THR 129 HA -0.09 0.19 1.01 -0.75 4.39 4.74 2x53T1 THR 129 HB -0.11 -0.09 0.06 -0.04 4.32 4.14 2x53T1 THR 129 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 2x53T1 PHE 130 H 0.07 0.50 0.33 -0.55 8.34 8.70 2x53T1 PHE 130 HA -0.01 0.05 1.09 -0.75 4.62 5.00 2x53T1 PHE 130 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 2x53T1 PHE 130 HB3 0.02 0.03 -0.01 -0.04 3.06 3.06 2x53T1 PHE 130 HD2 0.08 0.07 -0.29 -0.04 7.28 7.10 2x53T1 PHE 130 HE2 -0.04 0.01 -0.15 -0.04 7.38 7.15 2x53T1 PHE 130 HZ 0.21 -0.01 -0.13 -0.04 7.32 7.34 2x53T1 ASP 131 H 0.15 0.79 0.39 -0.55 8.40 9.19 2x53T1 ASP 131 HA 0.02 0.07 0.79 -0.75 4.63 4.76 2x53T1 ASP 131 HB2 0.04 0.10 0.11 -0.04 2.71 2.93 2x53T1 ASP 131 HB3 0.01 0.07 -0.02 -0.04 2.70 2.71 2x53T1 ILE 132 H -0.02 0.19 0.07 -0.55 8.25 7.95 2x53T1 ILE 132 HA -0.02 0.12 0.92 -0.75 4.18 4.45 2x53T1 ILE 132 HB -0.09 0.06 -0.12 -0.04 1.89 1.70 2x53T1 ILE 132 HG12 -0.10 -0.05 -0.26 -0.04 1.49 1.05 2x53T1 ILE 132 HG13 -0.05 -0.08 -0.24 -0.04 1.21 0.80 2x53T1 ILE 132 HG23 -0.14 -0.02 -0.43 -0.04 0.93 0.29 2x53T1 ILE 132 HD13 -0.16 0.02 -0.18 -0.04 0.88 0.52 2x53T1 ILE 133 H -0.03 0.33 0.13 -0.55 8.25 8.14 2x53T1 ILE 133 HA -0.08 0.11 0.66 -0.75 4.18 4.11 2x53T1 ILE 133 HB -0.07 0.28 0.32 -0.04 1.89 2.39 2x53T1 ILE 133 HG12 -0.10 -0.03 -0.03 -0.04 1.49 1.30 2x53T1 ILE 133 HG13 -0.03 -0.08 -0.18 -0.04 1.21 0.89 2x53T1 ILE 133 HG23 -0.23 -0.03 -0.04 -0.04 0.93 0.60 2x53T1 ILE 133 HD13 -0.06 0.03 -0.15 -0.04 0.88 0.66 2x53T1 THR 134 H -0.04 0.12 0.16 -0.55 8.28 7.97 2x53T1 THR 134 HA -0.11 0.20 0.79 -0.75 4.39 4.51 2x53T1 THR 134 HB -0.06 -0.09 0.03 -0.04 4.32 4.17 2x53T1 THR 134 HG23 -0.08 0.02 -0.24 -0.04 1.22 0.87 2x53T1 LYS 135 H -0.11 0.26 0.05 -0.55 8.42 8.07 2x53T1 LYS 135 HA -0.40 -0.01 0.96 -0.75 4.32 4.12 2x53T1 LYS 135 HB2 -0.26 -0.06 -0.01 -0.04 1.87 1.50 2x53T1 LYS 135 HB3 -0.29 0.13 0.14 -0.04 1.79 1.73 2x53T1 LYS 135 HG2 -1.35 -0.12 0.06 -0.04 1.46 0.01 2x53T1 LYS 135 HG3 -0.52 -0.02 -0.03 -0.04 1.46 0.84 2x53T1 LYS 135 HD2 -0.30 0.05 0.03 -0.04 1.69 1.42 2x53T1 LYS 135 HD3 -1.17 -0.01 -0.04 -0.04 1.68 0.41 2x53T1 LYS 135 HE2 -0.04 0.31 -0.04 -0.04 2.99 3.18 2x53T1 LYS 135 HE3 -0.46 -0.15 0.01 -0.04 2.99 2.34 2x53T1 TRP 136 H -0.26 0.04 0.12 -0.55 7.97 7.32 2x53T1 TRP 136 HA 0.10 0.06 0.42 -0.75 4.62 4.44 2x53T1 TRP 136 HB2 0.03 0.48 0.06 -0.04 3.23 3.75 2x53T1 TRP 136 HB3 -0.00 -0.13 -0.06 -0.04 3.23 3.00 2x53T1 TRP 136 HD1 -0.08 0.05 -0.22 -0.04 7.22 6.93 2x53T1 TRP 136 HE1 -0.11 0.23 0.07 -0.04 10.20 10.35 2x53T1 TRP 136 HE3 0.06 0.07 -0.30 -0.04 7.59 7.39 2x53T1 TRP 136 HZ2 -0.13 0.02 0.00 -0.04 7.44 7.29 2x53T1 TRP 136 HZ3 0.11 -0.04 -0.24 -0.04 7.13 6.91 2x53T1 TRP 136 HH2 -0.05 -0.02 -0.09 -0.04 7.19 6.98 2x53T1 TYR 137 H 0.33 0.32 0.29 -0.55 8.29 8.67 2x53T1 TYR 137 HA 0.32 0.15 0.64 -0.75 4.56 4.91 2x53T1 TYR 137 HB2 0.48 0.04 -0.29 -0.04 3.06 3.26 2x53T1 TYR 137 HB3 0.44 -0.02 -0.32 -0.04 2.98 3.04 2x53T1 TYR 137 HD2 0.25 0.09 -0.29 -0.04 7.15 7.15 2x53T1 TYR 137 HE2 0.17 -0.04 -0.30 -0.04 6.85 6.64 2x53T1 THR 138 H 0.29 0.60 0.22 -0.55 8.28 8.84 2x53T1 THR 138 HA 0.21 0.11 0.66 -0.75 4.39 4.61 2x53T1 THR 138 HB 0.14 -0.01 0.08 -0.04 4.32 4.49 2x53T1 THR 138 HG23 0.11 0.02 -0.01 -0.04 1.22 1.30 2x53T1 TYR 139 H 0.36 0.21 0.08 -0.55 8.29 8.39 2x53T1 TYR 139 HA 0.12 0.27 0.89 -0.75 4.56 5.08 2x53T1 TYR 139 HB2 -0.16 -0.00 -0.12 -0.04 3.06 2.73 2x53T1 TYR 139 HB3 -0.00 -0.02 0.14 -0.04 2.98 3.06 2x53T1 TYR 139 HD2 0.05 -0.00 -0.07 -0.04 7.15 7.09 2x53T1 TYR 139 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.72 2x53T1 GLU 140 H 0.03 0.23 -0.01 -0.55 8.60 8.31 2x53T1 GLU 140 HA 0.03 0.08 0.62 -0.75 4.29 4.27 2x53T1 GLU 140 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 2x53T1 GLU 140 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 2x53T1 GLU 140 HG2 0.05 0.04 0.02 -0.04 2.34 2.42 2x53T1 GLU 140 HG3 0.08 -0.10 -0.07 -0.04 2.34 2.21 2x53T1 ASN 141 H 0.01 0.16 0.20 -0.55 8.53 8.35 2x53T1 ASN 141 HA -0.01 0.12 0.89 -0.75 4.76 5.00 2x53T1 ASN 141 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 2x53T1 ASN 141 HB3 0.03 -0.03 0.20 -0.04 2.79 2.94 2x53T1 ASN 141 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.02 2x53T1 ASN 141 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 2x53T1 LEU 142 H 0.12 0.36 0.16 -0.55 8.37 8.47 2x53T1 LEU 142 HA 0.09 0.13 0.80 -0.75 4.35 4.62 2x53T1 LEU 142 HB2 0.11 -0.09 -0.08 -0.04 1.64 1.53 2x53T1 LEU 142 HB3 0.26 -0.06 -0.04 -0.04 1.64 1.76 2x53T1 LEU 142 HG 0.06 -0.05 -0.13 -0.04 1.64 1.47 2x53T1 LEU 142 HD13 0.33 0.00 -0.31 -0.04 0.93 0.91 2x53T1 LEU 142 HD23 0.08 0.05 0.02 -0.04 0.89 1.00 2x53T1 THR 143 H 0.03 0.28 0.23 -0.55 8.28 8.27 2x53T1 THR 143 HA 0.07 0.10 0.85 -0.75 4.39 4.66 2x53T1 THR 143 HB -0.21 0.05 0.03 -0.04 4.32 4.16 2x53T1 THR 143 HG23 -0.22 0.02 0.11 -0.04 1.22 1.09 2x53T1 PHE 144 H -0.90 0.10 0.16 -0.55 8.34 7.15 2x53T1 PHE 144 HA -0.88 0.05 0.59 -0.75 4.62 3.63 2x53T1 PHE 144 HB2 -1.08 0.02 -0.09 -0.04 3.15 1.95 2x53T1 PHE 144 HB3 -3.07 -0.03 0.04 -0.04 3.06 -0.04 2x53T1 PHE 144 HD2 -0.52 0.04 -0.09 -0.04 7.28 6.67 2x53T1 PHE 144 HE2 -0.12 0.00 -0.04 -0.04 7.38 7.19 2x53T1 PHE 144 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.16 2x53T1 ASP 145 H -0.21 0.64 0.38 -0.55 8.40 8.67 2x53T1 ASP 145 HA -0.37 0.15 0.95 -0.75 4.63 4.61 2x53T1 ASP 145 HB2 -0.10 -0.04 0.16 -0.04 2.71 2.68 2x53T1 ASP 145 HB3 -0.13 0.03 0.12 -0.04 2.70 2.68 2x53T1 LYS 146 H -0.17 0.15 0.19 -0.55 8.42 8.04 2x53T1 LYS 146 HA 0.03 0.26 0.96 -0.75 4.32 4.81 2x53T1 LYS 146 HB2 -0.05 -0.02 0.03 -0.04 1.87 1.79 2x53T1 LYS 146 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 2x53T1 LYS 146 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.40 2x53T1 LYS 146 HG3 0.03 0.04 0.11 -0.04 1.46 1.60 2x53T1 LYS 146 HD2 0.23 0.03 0.02 -0.04 1.69 1.93 2x53T1 LYS 146 HD3 0.27 -0.05 -0.01 -0.04 1.68 1.84 2x53T1 LYS 146 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 2x53T1 LYS 146 HE3 0.05 -0.12 0.07 -0.04 2.99 2.95 2x53T1 ILE 147 H -0.00 0.36 0.20 -0.55 8.25 8.26 2x53T1 ILE 147 HA -0.03 0.12 0.89 -0.75 4.18 4.40 2x53T1 ILE 147 HB -0.02 0.08 0.11 -0.04 1.89 2.02 2x53T1 ILE 147 HG12 -0.01 0.09 -0.19 -0.04 1.49 1.34 2x53T1 ILE 147 HG13 -0.02 -0.02 -0.10 -0.04 1.21 1.02 2x53T1 ILE 147 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 2x53T1 ILE 147 HD13 -0.03 0.02 -0.26 -0.04 0.88 0.57 2x53T1 GLN 148 H -0.03 0.20 0.15 -0.55 8.47 8.24 2x53T1 GLN 148 HA -0.01 0.11 0.89 -0.75 4.36 4.59 2x53T1 GLN 148 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2x53T1 GLN 148 HB3 -0.01 0.08 -0.07 -0.04 2.02 1.98 2x53T1 GLN 148 HG2 -0.01 0.01 -0.08 -0.04 2.40 2.28 2x53T1 GLN 148 HG3 -0.02 -0.01 -0.26 -0.04 2.39 2.05 2x53T1 GLN 148 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 2x53T1 GLN 148 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2x53T1 ASN 149 H -0.01 0.10 0.15 -0.55 8.53 8.23 2x53T1 ASN 149 HA -0.07 0.02 0.54 -0.75 4.76 4.49 2x53T1 ASN 149 HB2 0.02 -0.04 0.17 -0.04 2.88 2.98 2x53T1 ASN 149 HB3 0.06 0.13 -0.11 -0.04 2.79 2.82 2x53T1 ASN 149 HD21 -0.05 0.12 -0.06 -0.04 7.03 7.00 2x53T1 ASN 149 HD22 0.15 0.02 -0.03 -0.04 7.74 7.84 2x53T1 GLY 150 H -0.04 0.25 0.33 -0.55 8.43 8.43 2x53T1 GLY 150 HA2 0.02 -0.05 0.48 -0.51 4.01 3.96 2x53T1 GLY 150 HA3 0.02 0.15 0.43 -0.51 4.01 4.10 2x53T1 LYS 151 H 0.04 0.06 0.16 -0.55 8.42 8.12 2x53T1 LYS 151 HA 0.07 0.03 0.39 -0.75 4.32 4.05 2x53T1 LYS 151 HB2 0.02 -0.01 0.03 -0.04 1.87 1.88 2x53T1 LYS 151 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2x53T1 LYS 151 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 2x53T1 LYS 151 HG3 0.02 -0.01 0.11 -0.04 1.46 1.55 2x53T1 LYS 151 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2x53T1 LYS 151 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2x53T1 LYS 151 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2x53T1 LYS 151 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 2x53T1 VAL 152 H 0.03 0.10 0.15 -0.55 8.24 7.97 2x53T1 VAL 152 HA 0.03 0.15 0.73 -0.75 4.13 4.29 2x53T1 VAL 152 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 2x53T1 VAL 152 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 2x53T1 VAL 152 HG23 -0.16 0.01 0.00 -0.04 0.95 0.76 2x53T1 ILE 153 H 0.00 0.24 0.17 -0.55 8.25 8.11 2x53T1 ILE 153 HA -0.01 0.14 0.81 -0.75 4.18 4.37 2x53T1 ILE 153 HB 0.00 0.03 0.01 -0.04 1.89 1.89 2x53T1 ILE 153 HG12 0.00 0.01 -0.07 -0.04 1.49 1.39 2x53T1 ILE 153 HG13 0.00 0.11 -0.16 -0.04 1.21 1.12 2x53T1 ILE 153 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2x53T1 ILE 153 HD13 0.01 0.01 -0.37 -0.04 0.88 0.49 2x53T1 ALA 154 H -0.01 0.19 0.13 -0.55 8.40 8.16 2x53T1 ALA 154 HA -0.02 0.03 0.51 -0.75 4.34 4.10 2x53T1 ALA 154 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2x53T1 GLY 155 H -0.02 0.17 0.21 -0.55 8.43 8.25 2x53T1 GLY 155 HA2 -0.00 -0.00 0.43 -0.51 4.01 3.92 2x53T1 GLY 155 HA3 -0.00 0.13 0.65 -0.51 4.01 4.27 2x53T1 MET 156 H -0.01 0.08 -0.56 -0.55 8.47 7.43 2x53T1 MET 156 HA -0.01 0.36 0.77 -0.75 4.52 4.88 2x53T1 MET 156 HB2 -0.00 -0.10 -0.02 -0.04 2.15 1.99 2x53T1 MET 156 HB3 -0.00 0.04 0.03 -0.04 2.03 2.05 2x53T1 MET 156 HG2 -0.00 0.05 -0.08 -0.04 2.63 2.55 2x53T1 MET 156 HG3 -0.00 -0.03 -0.11 -0.04 2.56 2.38 2x53T1 MET 156 HE3 -0.00 0.02 0.03 -0.04 2.10 2.11 2x53T1 SER 157 H -0.02 0.20 0.14 -0.55 8.46 8.23 2x53T1 SER 157 HA -0.02 0.37 0.86 -0.75 4.49 4.94 2x53T1 SER 157 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 2x53T1 SER 157 HB3 0.02 -0.11 0.15 -0.04 3.93 3.94 2x53T1 LYS 158 H -0.08 0.14 0.01 -0.55 8.42 7.94 2x53T1 LYS 158 HA -0.48 0.21 0.86 -0.75 4.32 4.15 2x53T1 LYS 158 HB2 -0.38 0.01 -0.09 -0.04 1.87 1.37 2x53T1 LYS 158 HB3 -0.25 -0.06 0.14 -0.04 1.79 1.58 2x53T1 LYS 158 HG2 -0.82 -0.01 -0.19 -0.04 1.46 0.40 2x53T1 LYS 158 HG3 -1.63 0.04 -0.05 -0.04 1.46 -0.21 2x53T1 LYS 158 HD2 -0.72 0.01 -0.05 -0.04 1.69 0.89 2x53T1 LYS 158 HD3 -0.25 -0.02 -0.03 -0.04 1.68 1.33 2x53T1 LYS 158 HE2 -0.59 -0.01 -0.07 -0.04 2.99 2.28 2x53T1 LYS 158 HE3 -1.63 0.02 -0.06 -0.04 2.99 1.28 2x53T1 ILE 159 H -0.32 0.46 0.11 -0.55 8.25 7.96 2x53T1 ILE 159 HA -0.21 0.11 0.49 -0.75 4.18 3.81 2x53T1 ILE 159 HB -0.06 0.02 -0.15 -0.04 1.89 1.65 2x53T1 ILE 159 HG12 -0.08 0.01 -0.13 -0.04 1.49 1.25 2x53T1 ILE 159 HG13 -0.06 -0.02 -0.17 -0.04 1.21 0.92 2x53T1 ILE 159 HG23 -0.12 0.02 -0.11 -0.04 0.93 0.68 2x53T1 ILE 159 HD13 -0.08 -0.01 -0.33 -0.04 0.88 0.42 2x53T1 TYR 160 H 0.09 0.21 -0.02 -0.55 8.29 8.02 2x53T1 TYR 160 HA 0.05 0.10 0.64 -0.75 4.56 4.61 2x53T1 TYR 160 HB2 0.00 -0.01 0.17 -0.04 3.06 3.19 2x53T1 TYR 160 HB3 0.03 0.12 0.11 -0.04 2.98 3.19 2x53T1 TYR 160 HD2 0.05 0.02 -0.09 -0.04 7.15 7.08 2x53T1 TYR 160 HE2 0.11 0.01 -0.07 -0.04 6.85 6.86 2x53T1 GLY 161 H 0.04 0.36 0.01 -0.55 8.43 8.29 2x53T1 GLY 161 HA2 0.04 0.23 0.80 -0.51 4.01 4.56 2x53T1 GLY 161 HA3 0.01 -0.03 0.27 -0.51 4.01 3.76 2x53T1 GLY 162 H 0.01 0.08 0.11 -0.55 8.43 8.08 2x53T1 GLY 162 HA2 0.01 0.02 0.32 -0.51 4.01 3.84 2x53T1 GLY 162 HA3 0.01 0.04 0.43 -0.51 4.01 3.98 2x53T1 THR 163 H 0.01 0.09 0.15 -0.55 8.28 7.98 2x53T1 THR 163 HA 0.01 -0.01 0.44 -0.75 4.39 4.07 2x53T1 THR 163 HB 0.01 0.10 0.02 -0.04 4.32 4.40 2x53T1 THR 163 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 2x53T1 ALA 164 H 0.01 0.07 0.17 -0.55 8.40 8.09 2x53T1 ALA 164 HA 0.01 -0.09 0.44 -0.75 4.34 3.96 2x53T1 ALA 164 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2x53T1 PRO 165 HA -0.00 -0.02 0.31 -0.51 4.44 4.21 2x53T1 PRO 165 HB2 -0.05 0.02 0.21 -0.04 2.28 2.43 2x53T1 PRO 165 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2x53T1 PRO 165 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 2x53T1 PRO 165 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.03 2x53T1 PRO 165 HD2 0.00 0.15 0.12 -0.04 3.68 3.91 2x53T1 PRO 165 HD3 -0.00 0.12 0.42 -0.04 3.65 4.15 2x53T1 GLY 166 H 0.03 0.22 0.05 -0.55 8.43 8.19 2x53T1 GLY 166 HA2 0.09 0.19 -0.04 -0.51 4.01 3.74 2x53T1 GLY 166 HA3 0.17 -0.01 0.35 -0.51 4.01 4.02 2x53T1 ASN 167 H 0.11 0.07 0.19 -0.55 8.53 8.35 2x53T1 ASN 167 HA 0.08 0.08 0.57 -0.75 4.76 4.75 2x53T1 ASN 167 HB2 -0.00 -0.02 -0.01 -0.04 2.88 2.80 2x53T1 ASN 167 HB3 0.03 0.18 -0.19 -0.04 2.79 2.76 2x53T1 ASN 167 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 2x53T1 ASN 167 HD22 0.00 0.02 -0.08 -0.04 7.74 7.65 2x53T1 TYR 168 H -0.14 0.25 0.13 -0.55 8.29 7.98 2x53T1 TYR 168 HA -0.12 0.12 0.85 -0.75 4.56 4.65 2x53T1 TYR 168 HB2 -0.29 0.12 0.13 -0.04 3.06 2.97 2x53T1 TYR 168 HB3 -0.36 0.19 0.05 -0.04 2.98 2.82 2x53T1 TYR 168 HD2 -0.55 0.03 -0.19 -0.04 7.15 6.40 2x53T1 TYR 168 HE2 -0.44 -0.00 -0.07 -0.04 6.85 6.30 2x53T1 LYS 169 H 0.00 0.22 0.11 -0.55 8.42 8.19 2x53T1 LYS 169 HA -0.04 0.13 0.85 -0.75 4.32 4.50 2x53T1 LYS 169 HB2 0.02 0.04 -0.06 -0.04 1.87 1.82 2x53T1 LYS 169 HB3 0.02 0.02 -0.03 -0.04 1.79 1.77 2x53T1 LYS 169 HG2 -0.01 -0.11 -0.20 -0.04 1.46 1.10 2x53T1 LYS 169 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 2x53T1 LYS 169 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2x53T1 LYS 169 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.57 2x53T1 LYS 169 HE2 0.00 0.01 -0.05 -0.04 2.99 2.90 2x53T1 LYS 169 HE3 -0.00 -0.00 -0.11 -0.04 2.99 2.83 2x53T1 TYR 170 H 0.22 0.15 0.14 -0.55 8.29 8.25 2x53T1 TYR 170 HA 0.10 0.05 0.57 -0.75 4.56 4.53 2x53T1 TYR 170 HB2 0.01 -0.01 0.18 -0.04 3.06 3.20 2x53T1 TYR 170 HB3 0.04 0.00 -0.01 -0.04 2.98 2.97 2x53T1 TYR 170 HD2 0.01 -0.00 0.03 -0.04 7.15 7.15 2x53T1 TYR 170 HE2 0.07 0.02 -0.01 -0.04 6.85 6.89 2x53T1 ILE 171 H 0.08 0.15 0.29 -0.55 8.25 8.23 2x53T1 ILE 171 HA 0.06 0.22 0.85 -0.75 4.18 4.56 2x53T1 ILE 171 HB 0.03 -0.17 -0.02 -0.04 1.89 1.69 2x53T1 ILE 171 HG12 0.03 0.01 -0.14 -0.04 1.49 1.35 2x53T1 ILE 171 HG13 0.05 -0.04 -0.86 -0.04 1.21 0.32 2x53T1 ILE 171 HG23 0.02 0.02 0.05 -0.04 0.93 0.99 2x53T1 ILE 171 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 2x53T1 LYS 172 H 0.03 0.20 0.13 -0.55 8.42 8.23 2x53T1 LYS 172 HA 0.03 0.06 0.50 -0.75 4.32 4.15 2x53T1 LYS 172 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 2x53T1 LYS 172 HB3 0.02 0.01 0.22 -0.04 1.79 1.99 2x53T1 LYS 172 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2x53T1 LYS 172 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 2x53T1 LYS 172 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 2x53T1 LYS 172 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 2x53T1 LYS 172 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2x53T1 LYS 172 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2x53T1 GLY 173 H 0.01 0.23 0.20 -0.55 8.43 8.32 2x53T1 GLY 173 HA2 -0.00 0.02 0.36 -0.51 4.01 3.89 2x53T1 GLY 173 HA3 0.00 0.16 0.67 -0.51 4.01 4.33 2x53T1 THR 174 H 0.01 0.07 -0.60 -0.55 8.28 7.21 2x53T1 THR 174 HA -0.00 0.15 0.67 -0.75 4.39 4.45 2x53T1 THR 174 HB 0.00 0.11 -0.07 -0.04 4.32 4.32 2x53T1 THR 174 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.11 2x53T1 SER 175 H 0.02 -0.03 0.05 -0.55 8.46 7.95 2x53T1 SER 175 HA 0.03 -0.12 0.52 -0.75 4.49 4.17 2x53T1 SER 175 HB2 0.03 0.25 0.19 -0.04 3.95 4.38 2x53T1 SER 175 HB3 -0.07 0.09 -0.03 -0.04 3.93 3.89 2x53T1 TYR 176 H -0.19 0.05 0.09 -0.55 8.29 7.70 2x53T1 TYR 176 HA -0.16 0.47 0.80 -0.75 4.56 4.91 2x53T1 TYR 176 HB2 -0.37 -0.06 -0.30 -0.04 3.06 2.29 2x53T1 TYR 176 HB3 -0.22 0.03 -0.19 -0.04 2.98 2.56 2x53T1 TYR 176 HD2 -0.65 -0.03 -0.17 -0.04 7.15 6.26 2x53T1 TYR 176 HE2 -0.35 -0.01 -0.03 -0.04 6.85 6.41 2x53T1 THR 177 H -0.04 0.78 0.30 -0.55 8.28 8.77 2x53T1 THR 177 HA -0.12 0.05 0.84 -0.75 4.39 4.40 2x53T1 THR 177 HB -0.00 -0.00 0.04 -0.04 4.32 4.31 2x53T1 THR 177 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 2x53T1 TYR 178 H 0.01 0.13 0.06 -0.55 8.29 7.94 2x53T1 TYR 178 HA 0.09 -0.09 0.44 -0.75 4.56 4.24 2x53T1 TYR 178 HB2 -0.02 0.03 0.06 -0.04 3.06 3.09 2x53T1 TYR 178 HB3 -0.01 0.03 0.04 -0.04 2.98 3.00 2x53T1 TYR 178 HD2 0.02 0.00 0.07 -0.04 7.15 7.19 2x53T1 TYR 178 HE2 0.03 0.01 0.01 -0.04 6.85 6.85 2x53T1 TYR 179 H 0.41 0.03 0.20 -0.55 8.29 8.37 2x53T1 TYR 179 HA 0.03 0.19 0.47 -0.75 4.56 4.49 2x53T1 TYR 179 HB2 0.01 0.18 -0.10 -0.04 3.06 3.11 2x53T1 TYR 179 HB3 0.01 -0.09 0.11 -0.04 2.98 2.97 2x53T1 TYR 179 HD2 0.03 0.09 -0.01 -0.04 7.15 7.21 2x53T1 TYR 179 HE2 0.02 0.00 -0.07 -0.04 6.85 6.75 2x53T1 GLY 180 H -1.14 0.16 0.05 -0.55 8.43 6.95 2x53T1 GLY 180 HA2 -0.26 0.14 0.41 -0.51 4.01 3.79 2x53T1 GLY 180 HA3 -0.48 -0.04 0.35 -0.51 4.01 3.34 2x53T1 GLU 181 H -0.24 0.18 0.12 -0.55 8.60 8.11 2x53T1 GLU 181 HA -0.17 0.19 0.92 -0.75 4.29 4.47 2x53T1 GLU 181 HB2 -0.10 -0.04 -0.04 -0.04 2.09 1.87 2x53T1 GLU 181 HB3 -0.07 0.13 -0.11 -0.04 1.99 1.90 2x53T1 GLU 181 HG2 -0.13 0.06 -0.06 -0.04 2.34 2.17 2x53T1 GLU 181 HG3 -0.14 -0.06 -0.33 -0.04 2.34 1.78 2x53T1 SER 182 H -0.02 0.18 0.09 -0.55 8.46 8.16 2x53T1 SER 182 HA 0.06 0.00 0.49 -0.75 4.49 4.29 2x53T1 SER 182 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 2x53T1 SER 182 HB3 0.07 0.02 0.12 -0.04 3.93 4.09 2x53T1 ASP 183 H 0.02 0.10 0.23 -0.55 8.40 8.20 2x53T1 ASP 183 HA 0.01 -0.03 0.40 -0.75 4.63 4.25 2x53T1 ASP 183 HB2 0.01 -0.02 -0.06 -0.04 2.71 2.60 2x53T1 ASP 183 HB3 -0.00 0.20 0.11 -0.04 2.70 2.97 2x53T1 ILE 184 H -0.01 0.22 0.06 -0.55 8.25 7.96 2x53T1 ILE 184 HA -0.03 0.10 0.41 -0.75 4.18 3.91 2x53T1 ILE 184 HB -0.06 0.05 0.15 -0.04 1.89 1.98 2x53T1 ILE 184 HG12 -0.04 0.01 -0.30 -0.04 1.49 1.12 2x53T1 ILE 184 HG13 -0.03 0.03 0.06 -0.04 1.21 1.22 2x53T1 ILE 184 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 2x53T1 ILE 184 HD13 -0.08 -0.04 -0.04 -0.04 0.88 0.68 2x53T1 ASP 185 H -0.00 -0.03 -0.32 -0.55 8.40 7.50 2x53T1 ASP 185 HA 0.00 0.14 0.40 -0.75 4.63 4.42 2x53T1 ASP 185 HB2 0.01 -0.08 0.10 -0.04 2.71 2.70 2x53T1 ASP 185 HB3 0.00 0.02 -0.03 -0.04 2.70 2.66 2x53T1 ARG 186 H -0.01 0.25 -0.64 -0.55 8.46 7.51 2x53T1 ARG 186 HA -0.01 0.07 0.47 -0.75 4.34 4.13 2x53T1 ARG 186 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.91 2x53T1 ARG 186 HB3 -0.01 0.00 0.08 -0.04 1.80 1.84 2x53T1 ARG 186 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 2x53T1 ARG 186 HG3 -0.01 -0.05 -0.32 -0.04 1.67 1.25 2x53T1 ARG 186 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 2x53T1 ARG 186 HD3 -0.01 0.13 0.05 -0.04 3.22 3.35 2x53T1 LEU 187 H -0.01 0.43 -0.16 -0.55 8.37 8.08 2x53T1 LEU 187 HA -0.00 0.09 0.80 -0.75 4.35 4.48 2x53T1 LEU 187 HB2 -0.01 0.08 0.19 -0.04 1.64 1.85 2x53T1 LEU 187 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2x53T1 LEU 187 HG -0.02 -0.03 -0.12 -0.04 1.64 1.43 2x53T1 LEU 187 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2x53T1 LEU 187 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2x53T1 SER 188 H 0.01 0.29 0.14 -0.55 8.46 8.36 2x53T1 SER 188 HA 0.04 0.27 0.76 -0.75 4.49 4.80 2x53T1 SER 188 HB2 -0.06 -0.04 -0.01 -0.04 3.95 3.79 2x53T1 SER 188 HB3 -0.02 0.08 -0.08 -0.04 3.93 3.87 2x53T1 ARG 189 H -0.01 0.46 0.22 -0.55 8.46 8.57 2x53T1 ARG 189 HA 0.07 0.19 0.94 -0.75 4.34 4.79 2x53T1 ARG 189 HB2 0.02 0.04 -0.04 -0.04 1.90 1.88 2x53T1 ARG 189 HB3 -0.01 0.00 0.08 -0.04 1.80 1.83 2x53T1 ARG 189 HG2 0.01 -0.10 -0.32 -0.04 1.67 1.22 2x53T1 ARG 189 HG3 0.04 0.06 -0.26 -0.04 1.67 1.48 2x53T1 ARG 189 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.11 2x53T1 ARG 189 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 2x53T1 TRP 190 H 0.28 0.36 0.13 -0.55 7.97 8.19 2x53T1 TRP 190 HA 0.02 0.09 0.72 -0.75 4.62 4.69 2x53T1 TRP 190 HB2 -0.13 0.20 0.31 -0.04 3.23 3.57 2x53T1 TRP 190 HB3 -0.15 -0.01 0.00 -0.04 3.23 3.04 2x53T1 TRP 190 HD1 -0.07 0.12 0.00 -0.04 7.22 7.23 2x53T1 TRP 190 HE1 -0.12 0.04 -0.07 -0.04 10.20 10.01 2x53T1 TRP 190 HE3 -0.07 0.02 -0.27 -0.04 7.59 7.23 2x53T1 TRP 190 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.40 2x53T1 TRP 190 HZ3 0.18 0.21 -0.11 -0.04 7.13 7.37 2x53T1 TRP 190 HH2 0.25 0.33 0.05 -0.04 7.19 7.78 2x53T1 ASP 191 H 0.04 0.24 0.01 -0.55 8.40 8.14 2x53T1 ASP 191 HA 0.06 0.17 0.82 -0.75 4.63 4.93 2x53T1 ASP 191 HB2 0.00 -0.00 0.02 -0.04 2.71 2.69 2x53T1 ASP 191 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2x53T1 ILE 192 H 0.07 0.67 0.24 -0.55 8.25 8.67 2x53T1 ILE 192 HA 0.05 0.06 0.72 -0.75 4.18 4.26 2x53T1 ILE 192 HB 0.10 -0.04 -0.10 -0.04 1.89 1.81 2x53T1 ILE 192 HG12 0.06 -0.01 -0.22 -0.04 1.49 1.28 2x53T1 ILE 192 HG13 0.08 -0.03 -0.56 -0.04 1.21 0.65 2x53T1 ILE 192 HG23 0.06 -0.01 -0.32 -0.04 0.93 0.62 2x53T1 ILE 192 HD13 0.21 -0.01 -0.32 -0.04 0.88 0.72 2x53T1 LYS 193 H 0.04 0.12 0.07 -0.55 8.42 8.09 2x53T1 LYS 193 HA 0.03 0.19 0.87 -0.75 4.32 4.66 2x53T1 LYS 193 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 2x53T1 LYS 193 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 2x53T1 LYS 193 HG2 0.02 0.03 -0.06 -0.04 1.46 1.42 2x53T1 LYS 193 HG3 0.02 -0.05 -0.28 -0.04 1.46 1.11 2x53T1 LYS 193 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2x53T1 LYS 193 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2x53T1 LYS 193 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2x53T1 LYS 193 HE3 0.01 0.00 -0.03 -0.04 2.99 2.92 2x53T1 GLU 194 H 0.04 0.11 0.07 -0.55 8.60 8.27 2x53T1 GLU 194 HA 0.04 0.16 0.76 -0.75 4.29 4.50 2x53T1 GLU 194 HB2 0.05 -0.02 -0.05 -0.04 2.09 2.04 2x53T1 GLU 194 HB3 0.06 0.04 0.06 -0.04 1.99 2.11 2x53T1 GLU 194 HG2 0.04 -0.12 -0.35 -0.04 2.34 1.86 2x53T1 GLU 194 HG3 0.05 0.02 -0.06 -0.04 2.34 2.31 2x53T1 GLU 195 H 0.05 0.11 0.10 -0.55 8.60 8.31 2x53T1 GLU 195 HA 0.03 0.25 0.49 -0.75 4.29 4.30 2x53T1 GLU 195 HB2 0.03 -0.07 0.11 -0.04 2.09 2.12 2x53T1 GLU 195 HB3 0.06 -0.06 0.12 -0.04 1.99 2.08 2x53T1 GLU 195 HG2 0.07 0.09 -0.23 -0.04 2.34 2.23 2x53T1 GLU 195 HG3 0.01 0.06 -0.07 -0.04 2.34 2.30 2x53T1 ILE 196 H 0.03 0.42 0.26 -0.55 8.25 8.41 2x53T1 ILE 196 HA 0.04 0.07 0.83 -0.75 4.18 4.37 2x53T1 ILE 196 HB -0.00 0.01 -0.08 -0.04 1.89 1.78 2x53T1 ILE 196 HG12 -0.00 -0.07 -0.16 -0.04 1.49 1.22 2x53T1 ILE 196 HG13 0.02 0.07 -0.41 -0.04 1.21 0.85 2x53T1 ILE 196 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 2x53T1 ILE 196 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 2x53T1 PHE 197 H -0.34 0.24 0.22 -0.55 8.34 7.90 2x53T1 PHE 197 HA 0.06 0.15 0.95 -0.75 4.62 5.03 2x53T1 PHE 197 HB2 0.01 -0.00 0.02 -0.04 3.15 3.15 2x53T1 PHE 197 HB3 0.03 -0.00 0.00 -0.04 3.06 3.05 2x53T1 PHE 197 HD2 0.00 -0.05 0.02 -0.04 7.28 7.21 2x53T1 PHE 197 HE2 -0.09 -0.07 -0.09 -0.04 7.38 7.09 2x53T1 PHE 197 HZ -0.15 -0.01 -0.19 -0.04 7.32 6.94 2x53T1 SER 198 H -0.68 0.26 0.24 -0.55 8.46 7.73 2x53T1 SER 198 HA 0.01 0.27 0.80 -0.75 4.49 4.82 2x53T1 SER 198 HB2 -0.02 -0.07 -0.08 -0.04 3.95 3.74 2x53T1 SER 198 HB3 0.07 0.09 -0.26 -0.04 3.93 3.80 2x53T1 PHE 199 H -0.22 0.15 0.21 -0.55 8.34 7.93 2x53T1 PHE 199 HA 0.03 0.22 0.63 -0.75 4.62 4.75 2x53T1 PHE 199 HB2 0.21 0.01 -0.03 -0.04 3.15 3.31 2x53T1 PHE 199 HB3 0.07 0.02 -0.03 -0.04 3.06 3.07 2x53T1 PHE 199 HD2 0.22 -0.02 -0.31 -0.04 7.28 7.12 2x53T1 PHE 199 HE2 0.18 0.10 -0.09 -0.04 7.38 7.53 2x53T1 PHE 199 HZ 0.20 0.02 -0.10 -0.04 7.32 7.40 2x53T1 MET 200 H 0.19 0.56 0.21 -0.55 8.47 8.88 2x53T1 MET 200 HA 0.00 0.26 1.03 -0.75 4.52 5.06 2x53T1 MET 200 HB2 0.13 -0.06 0.02 -0.04 2.15 2.20 2x53T1 MET 200 HB3 0.13 -0.03 0.26 -0.04 2.03 2.35 2x53T1 MET 200 HG2 0.01 0.08 0.00 -0.04 2.63 2.68 2x53T1 MET 200 HG3 0.06 0.08 0.05 -0.04 2.56 2.71 2x53T1 MET 200 HE3 -0.01 0.03 -0.06 -0.04 2.10 2.03 2x53T1 GLY 201 H -0.01 0.33 0.11 -0.55 8.43 8.31 2x53T1 GLY 201 HA2 -0.64 0.20 1.07 -0.51 4.01 4.13 2x53T1 GLY 201 HA3 -1.35 -0.05 0.30 -0.51 4.01 2.39 2x53T1 ILE 202 H -0.35 0.72 0.42 -0.55 8.25 8.49 2x53T1 ILE 202 HA -0.20 0.16 0.87 -0.75 4.18 4.26 2x53T1 ILE 202 HB -0.22 -0.03 0.23 -0.04 1.89 1.83 2x53T1 ILE 202 HG12 -0.18 -0.01 -0.04 -0.04 1.49 1.22 2x53T1 ILE 202 HG13 -0.15 0.02 -0.09 -0.04 1.21 0.95 2x53T1 ILE 202 HG23 -0.61 -0.01 -0.15 -0.04 0.93 0.11 2x53T1 ILE 202 HD13 -0.18 -0.01 -0.03 -0.04 0.88 0.62 2x53T1 LEU 203 H -0.18 0.79 0.38 -0.55 8.37 8.82 2x53T1 LEU 203 HA -0.10 0.18 1.11 -0.75 4.35 4.78 2x53T1 LEU 203 HB2 0.01 0.04 -0.07 -0.04 1.64 1.58 2x53T1 LEU 203 HB3 -0.03 -0.02 -0.07 -0.04 1.64 1.48 2x53T1 LEU 203 HG -0.04 0.02 0.21 -0.04 1.64 1.79 2x53T1 LEU 203 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 2x53T1 LEU 203 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 2x53T1 TYR 204 H 0.21 0.54 0.29 -0.55 8.29 8.77 2x53T1 TYR 204 HA 0.09 0.19 0.91 -0.75 4.56 5.00 2x53T1 TYR 204 HB2 0.04 -0.18 0.23 -0.04 3.06 3.10 2x53T1 TYR 204 HB3 0.07 0.23 0.18 -0.04 2.98 3.41 2x53T1 TYR 204 HD2 0.07 0.24 -0.08 -0.04 7.15 7.34 2x53T1 TYR 204 HE2 -0.07 -0.03 -0.15 -0.04 6.85 6.56 2x53T1 PRO 205 HA 0.06 0.23 0.78 -0.51 4.44 5.00 2x53T1 PRO 205 HB2 0.04 -0.03 -0.12 -0.04 2.28 2.13 2x53T1 PRO 205 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2x53T1 PRO 205 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 2x53T1 PRO 205 HG3 0.02 -0.02 0.02 -0.04 2.03 2.00 2x53T1 PRO 205 HD2 0.10 0.28 0.12 -0.04 3.68 4.14 2x53T1 PRO 205 HD3 0.07 0.06 0.30 -0.04 3.65 4.05 2x53T1 LYS 206 H 0.04 0.49 0.14 -0.55 8.42 8.53 2x53T1 LYS 206 HA 0.04 0.16 0.74 -0.75 4.32 4.50 2x53T1 LYS 206 HB2 0.02 -0.05 -0.14 -0.04 1.87 1.66 2x53T1 LYS 206 HB3 0.02 0.02 -0.09 -0.04 1.79 1.70 2x53T1 LYS 206 HG2 0.02 0.02 -0.04 -0.04 1.46 1.41 2x53T1 LYS 206 HG3 0.03 -0.07 -0.16 -0.04 1.46 1.22 2x53T1 LYS 206 HD2 0.01 -0.02 -0.27 -0.04 1.69 1.37 2x53T1 LYS 206 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.55 2x53T1 LYS 206 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2x53T1 LYS 206 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2x53T1 LEU 207 H 0.02 0.13 0.11 -0.55 8.37 8.09 2x53T1 LEU 207 HA 0.02 0.25 0.93 -0.75 4.35 4.78 2x53T1 LEU 207 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 2x53T1 LEU 207 HB3 0.01 0.13 -0.04 -0.04 1.64 1.70 2x53T1 LEU 207 HG 0.01 -0.08 -0.25 -0.04 1.64 1.28 2x53T1 LEU 207 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2x53T1 LEU 207 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 2x53T1 PRO 208 HA 0.01 0.06 0.39 -0.51 4.44 4.39 2x53T1 PRO 208 HB2 0.01 0.25 -0.17 -0.04 2.28 2.33 2x53T1 PRO 208 HB3 0.01 -0.16 -0.15 -0.04 2.02 1.67 2x53T1 PRO 208 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 2x53T1 PRO 208 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2x53T1 PRO 208 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 2x53T1 PRO 208 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 2x53T1 LYS 209 H 0.01 0.19 0.08 -0.55 8.42 8.15 2x53T1 LYS 209 HA 0.01 0.15 0.39 -0.75 4.32 4.11 2x53T1 LYS 209 HB2 0.00 0.19 0.13 -0.04 1.87 2.15 2x53T1 LYS 209 HB3 0.00 -0.09 0.20 -0.04 1.79 1.86 2x53T1 LYS 209 HG2 0.00 -0.06 0.10 -0.04 1.46 1.47 2x53T1 LYS 209 HG3 0.00 0.03 -0.24 -0.04 1.46 1.21 2x53T1 LYS 209 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2x53T1 LYS 209 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 2x53T1 LYS 209 HE2 0.00 -0.08 0.01 -0.04 2.99 2.88 2x53T1 LYS 209 HE3 0.00 -0.04 0.06 -0.04 2.99 2.97 2x53T1 THR 210 H 0.01 0.24 -0.34 -0.55 8.28 7.64 2x53T1 THR 210 HA 0.00 0.16 0.77 -0.75 4.39 4.56 2x53T1 THR 210 HB 0.01 0.02 -0.03 -0.04 4.32 4.27 2x53T1 THR 210 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 2x53T1 PRO 211 HA 0.01 0.20 0.53 -0.51 4.44 4.67 2x53T1 PRO 211 HB2 -0.03 -0.01 -0.08 -0.04 2.28 2.11 2x53T1 PRO 211 HB3 -0.03 0.00 -0.03 -0.04 2.02 1.93 2x53T1 PRO 211 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 2x53T1 PRO 211 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 2x53T1 PRO 211 HD2 -0.01 0.07 0.19 -0.04 3.68 3.90 2x53T1 PRO 211 HD3 -0.01 0.15 0.09 -0.04 3.65 3.84 2x53T1 ALA 212 H 0.05 0.64 0.43 -0.55 8.40 8.97 2x53T1 ALA 212 HA 0.02 0.28 0.93 -0.75 4.34 4.83 2x53T1 ALA 212 HB3 0.05 -0.01 0.11 -0.04 1.41 1.51 2x53T1 GLY 213 H 0.02 0.67 0.33 -0.55 8.43 8.90 2x53T1 GLY 213 HA2 0.12 -0.04 0.37 -0.51 4.01 3.96 2x53T1 GLY 213 HA3 0.05 0.28 0.73 -0.51 4.01 4.56 2x53T1 VAL 214 H 0.03 0.25 0.28 -0.55 8.24 8.25 2x53T1 VAL 214 HA -0.20 0.22 1.16 -0.75 4.13 4.55 2x53T1 VAL 214 HB -0.59 0.09 0.01 -0.04 2.12 1.59 2x53T1 VAL 214 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 2x53T1 VAL 214 HG23 0.14 -0.03 0.00 -0.04 0.95 1.02 2x53T1 ARG 215 H -0.34 0.67 0.36 -0.55 8.46 8.60 2x53T1 ARG 215 HA -0.15 0.13 1.01 -0.75 4.34 4.57 2x53T1 ARG 215 HB2 -0.12 0.04 0.06 -0.04 1.90 1.84 2x53T1 ARG 215 HB3 -0.12 -0.01 -0.11 -0.04 1.80 1.52 2x53T1 ARG 215 HG2 -0.17 0.04 -0.03 -0.04 1.67 1.47 2x53T1 ARG 215 HG3 -0.16 -0.03 -0.25 -0.04 1.67 1.18 2x53T1 ARG 215 HD2 -0.08 0.01 -0.10 -0.04 3.22 3.00 2x53T1 ARG 215 HD3 -0.08 0.01 -0.13 -0.04 3.22 2.98 2x53T1 PHE 216 H -0.09 0.62 0.39 -0.55 8.34 8.72 2x53T1 PHE 216 HA -0.24 0.19 1.15 -0.75 4.62 4.96 2x53T1 PHE 216 HB2 -0.59 -0.06 0.17 -0.04 3.15 2.64 2x53T1 PHE 216 HB3 -0.47 0.05 0.02 -0.04 3.06 2.62 2x53T1 PHE 216 HD2 -0.14 0.07 -0.20 -0.04 7.28 6.97 2x53T1 PHE 216 HE2 -0.20 -0.02 -0.18 -0.04 7.38 6.94 2x53T1 PHE 216 HZ -0.74 -0.03 -0.16 -0.04 7.32 6.35 2x53T1 LEU 217 H -0.07 0.91 0.43 -0.55 8.37 9.09 2x53T1 LEU 217 HA -0.10 0.21 0.86 -0.75 4.35 4.57 2x53T1 LEU 217 HB2 -0.02 0.00 0.04 -0.04 1.64 1.62 2x53T1 LEU 217 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 2x53T1 LEU 217 HG -0.09 -0.07 -0.34 -0.04 1.64 1.10 2x53T1 LEU 217 HD13 -0.03 0.00 -0.14 -0.04 0.93 0.72 2x53T1 LEU 217 HD23 -0.04 0.02 -0.42 -0.04 0.89 0.41 2x53T1 ASP 218 H 0.13 0.49 0.27 -0.55 8.40 8.74 2x53T1 ASP 218 HA 0.29 0.29 0.58 -0.75 4.63 5.04 2x53T1 ASP 218 HB2 0.13 -0.05 0.21 -0.04 2.71 2.97 2x53T1 ASP 218 HB3 0.38 0.06 0.08 -0.04 2.70 3.18 2x53T1 ASP 219 H 0.08 0.23 0.23 -0.55 8.40 8.40 2x53T1 ASP 219 HA 0.05 0.11 0.46 -0.75 4.63 4.50 2x53T1 ASP 219 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 2x53T1 ASP 219 HB3 0.04 0.08 0.09 -0.04 2.70 2.87 2x53T1 ILE 220 H 0.06 -0.02 -0.30 -0.55 8.25 7.44 2x53T1 ILE 220 HA 0.03 0.25 0.78 -0.75 4.18 4.48 2x53T1 ILE 220 HB 0.03 0.05 0.12 -0.04 1.89 2.04 2x53T1 ILE 220 HG12 0.05 -0.07 0.00 -0.04 1.49 1.43 2x53T1 ILE 220 HG13 0.05 -0.05 -0.13 -0.04 1.21 1.04 2x53T1 ILE 220 HG23 0.02 0.00 -0.09 -0.04 0.93 0.83 2x53T1 ILE 220 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2x53T1 GLY 221 H 0.04 0.36 -0.28 -0.55 8.43 8.01 2x53T1 GLY 221 HA2 0.02 0.06 0.21 -0.51 4.01 3.79 2x53T1 GLY 221 HA3 0.02 0.12 0.45 -0.51 4.01 4.09 2x53T1 ASN 222 H 0.06 -0.05 -0.05 -0.55 8.53 7.94 2x53T1 ASN 222 HA 0.02 0.20 0.81 -0.75 4.76 5.04 2x53T1 ASN 222 HB2 0.07 -0.13 -0.00 -0.04 2.88 2.78 2x53T1 ASN 222 HB3 0.06 0.12 -0.07 -0.04 2.79 2.86 2x53T1 ASN 222 HD21 0.03 0.03 -0.07 -0.04 7.03 6.97 2x53T1 ASN 222 HD22 0.04 -0.09 -0.10 -0.04 7.74 7.54 2x53T1 GLU 223 H 0.01 0.16 0.14 -0.55 8.60 8.36 2x53T1 GLU 223 HA -0.11 0.29 0.86 -0.75 4.29 4.58 2x53T1 GLU 223 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.01 2x53T1 GLU 223 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.02 2x53T1 GLU 223 HG2 -0.05 -0.00 -0.20 -0.04 2.34 2.04 2x53T1 GLU 223 HG3 -0.10 0.01 0.03 -0.04 2.34 2.24 2x53T1 TYR 224 H -0.39 0.30 0.32 -0.55 8.29 7.97 2x53T1 TYR 224 HA 0.04 0.22 1.03 -0.75 4.56 5.10 2x53T1 TYR 224 HB2 0.04 0.01 0.02 -0.04 3.06 3.09 2x53T1 TYR 224 HB3 0.04 -0.01 -0.03 -0.04 2.98 2.93 2x53T1 TYR 224 HD2 0.04 0.01 -0.11 -0.04 7.15 7.04 2x53T1 TYR 224 HE2 -0.05 0.05 -0.24 -0.04 6.85 6.57 2x53T1 THR 225 H -0.22 0.16 0.31 -0.55 8.28 7.99 2x53T1 THR 225 HA 0.13 0.32 0.86 -0.75 4.39 4.95 2x53T1 THR 225 HB 0.27 -0.04 -0.03 -0.04 4.32 4.49 2x53T1 THR 225 HG23 0.13 0.01 -0.14 -0.04 1.22 1.18 2x53T1 ALA 226 H 0.06 0.33 -0.03 -0.55 8.40 8.21 2x53T1 ALA 226 HA 0.02 0.14 0.73 -0.75 4.34 4.48 2x53T1 ALA 226 HB3 -0.05 -0.00 -0.13 -0.04 1.41 1.18 2x53T1 ILE 227 H -0.03 0.52 0.16 -0.55 8.25 8.35 2x53T1 ILE 227 HA -0.37 0.13 0.73 -0.75 4.18 3.91 2x53T1 ILE 227 HB 0.04 -0.10 0.24 -0.04 1.89 2.03 2x53T1 ILE 227 HG12 0.14 0.01 0.02 -0.04 1.49 1.62 2x53T1 ILE 227 HG13 0.14 -0.01 -0.02 -0.04 1.21 1.29 2x53T1 ILE 227 HG23 -0.23 0.01 -0.03 -0.04 0.93 0.64 2x53T1 ILE 227 HD13 -0.81 0.01 -0.16 -0.04 0.88 -0.12 2x53T1 VAL 228 H -0.36 0.28 0.07 -0.55 8.24 7.67 2x53T1 VAL 228 HA -0.13 0.18 0.70 -0.75 4.13 4.13 2x53T1 VAL 228 HB -0.17 -0.05 0.01 -0.04 2.12 1.87 2x53T1 VAL 228 HG13 -0.08 0.00 -0.30 -0.04 0.97 0.54 2x53T1 VAL 228 HG23 -0.09 -0.01 -0.42 -0.04 0.95 0.39 2x53T1 PHE 229 H 0.09 0.78 0.20 -0.55 8.34 8.85 2x53T1 PHE 229 HA -0.13 0.17 0.90 -0.75 4.62 4.81 2x53T1 PHE 229 HB2 -0.04 0.10 0.08 -0.04 3.15 3.24 2x53T1 PHE 229 HB3 -0.06 0.01 -0.08 -0.04 3.06 2.89 2x53T1 PHE 229 HD2 -0.08 0.19 -0.06 -0.04 7.28 7.30 2x53T1 PHE 229 HE2 -0.06 -0.02 -0.22 -0.04 7.38 7.04 2x53T1 PHE 229 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.09 2x53T1 LYS 230 H 0.05 0.55 0.20 -0.55 8.42 8.66 2x53T1 LYS 230 HA 0.03 0.09 0.78 -0.75 4.32 4.46 2x53T1 LYS 230 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.83 2x53T1 LYS 230 HB3 -0.02 -0.02 -0.07 -0.04 1.79 1.64 2x53T1 LYS 230 HG2 -0.04 0.16 0.10 -0.04 1.46 1.64 2x53T1 LYS 230 HG3 0.00 -0.05 0.14 -0.04 1.46 1.51 2x53T1 LYS 230 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.57 2x53T1 LYS 230 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2x53T1 LYS 230 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.98 2x53T1 LYS 230 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2x53T1 THR 231 H 0.02 0.20 0.10 -0.55 8.28 8.05 2x53T1 THR 231 HA 0.01 0.19 0.90 -0.75 4.39 4.74 2x53T1 THR 231 HB -0.01 0.01 0.12 -0.04 4.32 4.40 2x53T1 THR 231 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 2x53T1 GLU 232 H -0.00 0.12 0.15 -0.55 8.60 8.32 2x53T1 GLU 232 HA 0.00 0.15 0.60 -0.75 4.29 4.29 2x53T1 GLU 232 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.13 2x53T1 GLU 232 HB3 -0.00 0.03 0.01 -0.04 1.99 1.98 2x53T1 GLU 232 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 2x53T1 GLU 232 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 2x53T1 GLN 233 H -0.01 0.07 0.07 -0.55 8.47 8.06 2x53T1 GLN 233 HA 0.00 0.22 0.79 -0.75 4.36 4.61 2x53T1 GLN 233 HB2 -0.01 -0.04 -0.03 -0.04 2.15 2.03 2x53T1 GLN 233 HB3 -0.00 0.06 -0.00 -0.04 2.02 2.03 2x53T1 GLN 233 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 2x53T1 GLN 233 HG3 0.00 0.13 -0.11 -0.04 2.39 2.38 2x53T1 GLN 233 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.84 2x53T1 GLN 233 HE22 -0.00 0.14 -0.27 -0.04 7.69 7.52 2x53T1 VAL 234 H 0.01 0.16 0.05 -0.55 8.24 7.92 2x53T1 VAL 234 HA 0.01 0.08 0.54 -0.75 4.13 4.01 2x53T1 VAL 234 HB 0.03 0.08 -0.17 -0.04 2.12 2.01 2x53T1 VAL 234 HG13 0.03 0.05 -0.42 -0.04 0.97 0.59 2x53T1 VAL 234 HG23 0.02 -0.00 0.05 -0.04 0.95 0.98 2x53T1 GLN 235 H -0.00 0.17 0.10 -0.55 8.47 8.19 2x53T1 GLN 235 HA -0.02 0.00 0.46 -0.75 4.36 4.05 2x53T1 GLN 235 HB2 -0.05 -0.01 -0.02 -0.04 2.15 2.02 2x53T1 GLN 235 HB3 -0.08 0.04 -0.33 -0.04 2.02 1.60 2x53T1 GLN 235 HG2 -0.04 0.08 -0.04 -0.04 2.40 2.37 2x53T1 GLN 235 HG3 -0.08 -0.04 -0.03 -0.04 2.39 2.19 2x53T1 GLN 235 HE21 -0.06 -0.01 -0.13 -0.04 6.97 6.73 2x53T1 GLN 235 HE22 -0.04 -0.00 -0.31 -0.04 7.69 7.30 2x53T1 ASP 236 H 0.03 0.07 0.35 -0.55 8.40 8.31 2x53T1 ASP 236 HA 0.14 0.03 0.32 -0.75 4.63 4.36 2x53T1 ASP 236 HB2 0.20 0.04 0.08 -0.04 2.71 2.99 2x53T1 ASP 236 HB3 0.22 -0.02 0.11 -0.04 2.70 2.97 2x53T1 TYR 237 H -0.12 0.35 -0.11 -0.55 8.29 7.86 2x53T1 TYR 237 HA -0.10 0.19 0.62 -0.75 4.56 4.51 2x53T1 TYR 237 HB2 -0.58 -0.03 -0.16 -0.04 3.06 2.26 2x53T1 TYR 237 HB3 -0.34 0.09 -0.15 -0.04 2.98 2.54 2x53T1 TYR 237 HD2 -0.07 0.01 -0.32 -0.04 7.15 6.72 2x53T1 TYR 237 HE2 -0.36 0.01 -0.09 -0.04 6.85 6.37 2x53T1 ILE 238 H -0.04 1.13 0.43 -0.55 8.25 9.21 2x53T1 ILE 238 HA -0.09 0.07 0.90 -0.75 4.18 4.31 2x53T1 ILE 238 HB -0.08 0.02 0.19 -0.04 1.89 1.99 2x53T1 ILE 238 HG12 -0.19 -0.08 -0.04 -0.04 1.49 1.14 2x53T1 ILE 238 HG13 -0.07 0.08 -0.03 -0.04 1.21 1.15 2x53T1 ILE 238 HG23 -0.42 -0.03 -0.15 -0.04 0.93 0.29 2x53T1 ILE 238 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 2x53T1 LEU 239 H 0.08 0.72 0.26 -0.55 8.37 8.88 2x53T1 LEU 239 HA 0.03 0.16 0.83 -0.75 4.35 4.62 2x53T1 LEU 239 HB2 0.31 -0.02 0.02 -0.04 1.64 1.91 2x53T1 LEU 239 HB3 0.29 -0.01 0.24 -0.04 1.64 2.12 2x53T1 LEU 239 HG 0.05 0.08 -0.14 -0.04 1.64 1.58 2x53T1 LEU 239 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2x53T1 LEU 239 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.98 2x53T1 ILE 240 H -0.00 0.44 0.14 -0.55 8.25 8.28 2x53T1 ILE 240 HA 0.04 0.25 1.14 -0.75 4.18 4.86 2x53T1 ILE 240 HB 0.34 0.04 0.03 -0.04 1.89 2.26 2x53T1 ILE 240 HG12 0.29 -0.04 0.01 -0.04 1.49 1.71 2x53T1 ILE 240 HG13 0.07 0.16 0.15 -0.04 1.21 1.55 2x53T1 ILE 240 HG23 0.40 -0.04 -0.08 -0.04 0.93 1.17 2x53T1 ILE 240 HD13 0.17 -0.05 0.01 -0.04 0.88 0.96 2x53T1 ASN 241 H -0.30 1.05 0.51 -0.55 8.53 9.25 2x53T1 ASN 241 HA -0.13 0.22 1.14 -0.75 4.76 5.23 2x53T1 ASN 241 HB2 -0.05 0.05 0.01 -0.04 2.88 2.85 2x53T1 ASN 241 HB3 -0.12 -0.05 0.28 -0.04 2.79 2.86 2x53T1 ASN 241 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.96 2x53T1 ASN 241 HD22 0.01 0.07 -0.01 -0.04 7.74 7.77 2x53T1 THR 242 H -0.29 0.51 0.33 -0.55 8.28 8.28 2x53T1 THR 242 HA -0.12 0.20 0.72 -0.75 4.39 4.44 2x53T1 THR 242 HB -0.17 0.10 0.20 -0.04 4.32 4.41 2x53T1 THR 242 HG23 -0.94 0.04 -0.02 -0.04 1.22 0.26 2x53T1 ASP 243 H -0.07 0.07 -0.16 -0.55 8.40 7.69 2x53T1 ASP 243 HA 0.02 -0.01 0.37 -0.75 4.63 4.25 2x53T1 ASP 243 HB2 0.04 0.03 -0.00 -0.04 2.71 2.74 2x53T1 ASP 243 HB3 0.02 0.10 -0.04 -0.04 2.70 2.74 2x53T1 VAL 244 H -0.01 0.09 0.14 -0.55 8.24 7.91 2x53T1 VAL 244 HA 0.00 0.15 0.38 -0.75 4.13 3.91 2x53T1 VAL 244 HB -0.02 0.05 0.05 -0.04 2.12 2.15 2x53T1 VAL 244 HG13 0.02 0.01 0.06 -0.04 0.97 1.01 2x53T1 VAL 244 HG23 -0.09 -0.00 -0.03 -0.04 0.95 0.78 2x53T1 ASN 245 H -0.13 -0.01 -0.13 -0.55 8.53 7.72 2x53T1 ASN 245 HA -0.09 0.12 0.38 -0.75 4.76 4.42 2x53T1 ASN 245 HB2 -0.50 -0.06 0.01 -0.04 2.88 2.29 2x53T1 ASN 245 HB3 -0.28 0.07 -0.05 -0.04 2.79 2.49 2x53T1 ASN 245 HD21 -0.32 0.03 -0.03 -0.04 7.03 6.67 2x53T1 ASN 245 HD22 -0.56 -0.04 -0.02 -0.04 7.74 7.09 2x53T1 ASP 246 H 0.03 0.02 -0.44 -0.55 8.40 7.46 2x53T1 ASP 246 HA 0.04 0.21 0.71 -0.75 4.63 4.83 2x53T1 ASP 246 HB2 0.08 0.03 0.04 -0.04 2.71 2.82 2x53T1 ASP 246 HB3 0.23 -0.02 -0.16 -0.04 2.70 2.71 2x53T1 GLU 247 H -0.02 0.20 -0.24 -0.55 8.60 7.99 2x53T1 GLU 247 HA -0.12 0.08 0.39 -0.75 4.29 3.89 2x53T1 GLU 247 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 2x53T1 GLU 247 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.93 2x53T1 GLU 247 HG2 -0.24 -0.07 -0.13 -0.04 2.34 1.85 2x53T1 GLU 247 HG3 -0.07 0.07 0.01 -0.04 2.34 2.31 2x53T1 THR 248 H -0.29 0.32 0.34 -0.55 8.28 8.10 2x53T1 THR 248 HA -0.09 0.11 0.92 -0.75 4.39 4.58 2x53T1 THR 248 HB -0.06 -0.03 0.12 -0.04 4.32 4.31 2x53T1 THR 248 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 2x53T1 TYR 249 H 0.09 0.26 0.17 -0.55 8.29 8.26 2x53T1 TYR 249 HA 0.07 0.17 0.79 -0.75 4.56 4.84 2x53T1 TYR 249 HB2 0.25 -0.11 0.09 -0.04 3.06 3.26 2x53T1 TYR 249 HB3 0.22 -0.02 -0.04 -0.04 2.98 3.10 2x53T1 TYR 249 HD2 0.33 -0.04 -0.04 -0.04 7.15 7.36 2x53T1 TYR 249 HE2 0.23 -0.00 -0.10 -0.04 6.85 6.94 2x53T1 GLN 250 H 0.03 0.26 -0.00 -0.55 8.47 8.21 2x53T1 GLN 250 HA -0.07 0.03 0.68 -0.75 4.36 4.24 2x53T1 GLN 250 HB2 -0.27 -0.01 -0.10 -0.04 2.15 1.74 2x53T1 GLN 250 HB3 -0.04 0.11 -0.03 -0.04 2.02 2.01 2x53T1 GLN 250 HG2 0.16 0.10 -0.12 -0.04 2.40 2.49 2x53T1 GLN 250 HG3 0.36 -0.04 -0.04 -0.04 2.39 2.62 2x53T1 GLN 250 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 2x53T1 GLN 250 HE22 -0.03 0.03 -0.13 -0.04 7.69 7.51 2x53T1 GLY 251 H -0.18 0.44 0.23 -0.55 8.43 8.38 2x53T1 GLY 251 HA2 -0.13 0.14 0.85 -0.51 4.01 4.36 2x53T1 GLY 251 HA3 -0.17 -0.00 0.36 -0.51 4.01 3.69 2x53T1 TRP 252 H -0.11 0.70 0.39 -0.55 7.97 8.40 2x53T1 TRP 252 HA -0.23 0.21 0.83 -0.75 4.62 4.68 2x53T1 TRP 252 HB2 -1.61 0.04 0.15 -0.04 3.23 1.77 2x53T1 TRP 252 HB3 -0.50 0.04 -0.12 -0.04 3.23 2.60 2x53T1 TRP 252 HD1 -0.28 0.13 -0.02 -0.04 7.22 7.01 2x53T1 TRP 252 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.08 2x53T1 TRP 252 HE3 -0.05 0.10 -0.33 -0.04 7.59 7.27 2x53T1 TRP 252 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.34 2x53T1 TRP 252 HZ3 0.02 0.06 -0.16 -0.04 7.13 7.01 2x53T1 TRP 252 HH2 0.02 -0.01 -0.06 -0.04 7.19 7.10 2x53T1 LYS 253 H -0.05 0.68 0.24 -0.55 8.42 8.74 2x53T1 LYS 253 HA 0.03 -0.05 0.82 -0.75 4.32 4.37 2x53T1 LYS 253 HB2 -0.03 0.01 -0.04 -0.04 1.87 1.76 2x53T1 LYS 253 HB3 -0.03 -0.01 0.13 -0.04 1.79 1.84 2x53T1 LYS 253 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.39 2x53T1 LYS 253 HG3 0.01 0.11 0.16 -0.04 1.46 1.70 2x53T1 LYS 253 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.48 2x53T1 LYS 253 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2x53T1 LYS 253 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 2x53T1 LYS 253 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2x53T1 GLY 254 H 0.09 0.15 0.10 -0.55 8.43 8.22 2x53T1 GLY 254 HA2 0.10 0.07 0.35 -0.51 4.01 4.02 2x53T1 GLY 254 HA3 0.07 -0.01 0.45 -0.51 4.01 4.01 2x53T1 THR 255 H 0.08 0.11 0.26 -0.55 8.28 8.18 2x53T1 THR 255 HA 0.29 0.17 0.70 -0.75 4.39 4.80 2x53T1 THR 255 HB 0.12 0.02 0.14 -0.04 4.32 4.56 2x53T1 THR 255 HG23 0.09 -0.00 -0.06 -0.04 1.22 1.21 2x53T1 THR 256 H 0.03 0.39 0.13 -0.55 8.28 8.29 2x53T1 THR 256 HA -0.16 0.10 0.76 -0.75 4.39 4.34 2x53T1 THR 256 HB -0.09 0.06 0.15 -0.04 4.32 4.41 2x53T1 THR 256 HG23 -0.12 0.01 -0.07 -0.04 1.22 1.00 2x53T1 ALA 257 H -0.48 0.19 0.15 -0.55 8.40 7.72 2x53T1 ALA 257 HA -1.21 0.13 0.71 -0.75 4.34 3.22 2x53T1 ALA 257 HB3 -1.35 0.01 0.00 -0.04 1.41 0.03 2x53T1 LEU 258 H -0.43 0.42 0.12 -0.55 8.37 7.93 2x53T1 LEU 258 HA -0.17 0.15 0.94 -0.75 4.35 4.51 2x53T1 LEU 258 HB2 -0.16 0.04 0.12 -0.04 1.64 1.59 2x53T1 LEU 258 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.52 2x53T1 LEU 258 HG -0.19 0.01 -0.24 -0.04 1.64 1.18 2x53T1 LEU 258 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 2x53T1 LEU 258 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 2x53T1 ASN 259 H -0.07 0.17 0.17 -0.55 8.53 8.26 2x53T1 ASN 259 HA -0.00 0.21 0.72 -0.75 4.76 4.93 2x53T1 ASN 259 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 2x53T1 ASN 259 HB3 0.03 0.00 0.23 -0.04 2.79 3.00 2x53T1 ASN 259 HD21 0.17 0.02 0.03 -0.04 7.03 7.21 2x53T1 ASN 259 HD22 0.09 0.02 0.05 -0.04 7.74 7.86 2x53T1 LEU 260 H 0.07 0.26 0.05 -0.55 8.37 8.21 2x53T1 LEU 260 HA 0.05 0.21 0.77 -0.75 4.35 4.64 2x53T1 LEU 260 HB2 -0.29 -0.03 -0.06 -0.04 1.64 1.21 2x53T1 LEU 260 HB3 -0.10 0.03 0.06 -0.04 1.64 1.59 2x53T1 LEU 260 HG -0.17 -0.15 -0.01 -0.04 1.64 1.27 2x53T1 LEU 260 HD13 -0.40 0.01 -0.07 -0.04 0.93 0.42 2x53T1 LEU 260 HD23 -0.06 0.04 -0.10 -0.04 0.89 0.74 2x53T1 PHE 261 H 0.32 0.10 -0.14 -0.55 8.34 8.06 2x53T1 PHE 261 HA 0.06 0.07 0.36 -0.75 4.62 4.36 2x53T1 PHE 261 HB2 0.22 -0.02 0.09 -0.04 3.15 3.41 2x53T1 PHE 261 HB3 0.14 0.03 0.07 -0.04 3.06 3.27 2x53T1 PHE 261 HD2 0.11 -0.01 -0.10 -0.04 7.28 7.23 2x53T1 PHE 261 HE2 0.12 0.01 -0.04 -0.04 7.38 7.43 2x53T1 PHE 261 HZ 0.15 0.02 -0.02 -0.04 7.32 7.43 2x53T1 PRO 262 HA 0.26 0.14 0.53 -0.51 4.44 4.86 2x53T1 PRO 262 HB2 0.10 0.04 -0.04 -0.04 2.28 2.35 2x53T1 PRO 262 HB3 0.16 0.03 0.10 -0.04 2.02 2.27 2x53T1 PRO 262 HG2 0.13 0.05 0.04 -0.04 2.03 2.21 2x53T1 PRO 262 HG3 0.26 0.03 0.04 -0.04 2.03 2.32 2x53T1 PRO 262 HD2 0.14 0.17 -0.08 -0.04 3.68 3.88 2x53T1 PRO 262 HD3 0.29 -0.01 0.03 -0.04 3.65 3.92 2x53T1 VAL 263 H 0.04 0.15 -0.44 -0.55 8.24 7.45 2x53T1 VAL 263 HA -0.01 0.12 0.64 -0.75 4.13 4.12 2x53T1 VAL 263 HB 0.04 -0.08 0.05 -0.04 2.12 2.09 2x53T1 VAL 263 HG13 0.10 -0.02 0.05 -0.04 0.97 1.06 2x53T1 VAL 263 HG23 0.02 -0.04 0.14 -0.04 0.95 1.03 2x53T1 MET 264 H -0.36 0.29 -0.31 -0.55 8.47 7.55 2x53T1 MET 264 HA -0.49 0.10 0.74 -0.75 4.52 4.12 2x53T1 MET 264 HB2 -0.51 0.02 0.06 -0.04 2.15 1.68 2x53T1 MET 264 HB3 -1.05 0.06 0.01 -0.04 2.03 1.01 2x53T1 MET 264 HG2 -0.86 0.06 0.03 -0.04 2.63 1.82 2x53T1 MET 264 HG3 -1.91 -0.10 -0.16 -0.04 2.56 0.35 2x53T1 MET 264 HE3 -0.64 -0.01 -0.06 -0.04 2.10 1.35 2x53T1 ASP 265 H -0.46 0.82 0.35 -0.55 8.40 8.56 2x53T1 ASP 265 HA -0.25 0.03 0.52 -0.75 4.63 4.18 2x53T1 ASP 265 HB2 -0.19 0.11 0.11 -0.04 2.71 2.70 2x53T1 ASP 265 HB3 -0.20 -0.06 0.25 -0.04 2.70 2.65 2x53T1 PHE 266 H -0.15 0.24 0.26 -0.55 8.34 8.14 2x53T1 PHE 266 HA -0.12 0.13 0.43 -0.75 4.62 4.31 2x53T1 PHE 266 HB2 -0.09 -0.05 0.10 -0.04 3.15 3.07 2x53T1 PHE 266 HB3 -0.10 0.03 0.07 -0.04 3.06 3.02 2x53T1 PHE 266 HD2 -0.19 -0.05 0.07 -0.04 7.28 7.06 2x53T1 PHE 266 HE2 -0.78 0.00 0.04 -0.04 7.38 6.60 2x53T1 PHE 266 HZ -0.47 -0.08 0.03 -0.04 7.32 6.76 2x53T1 GLU 267 H 0.04 0.01 -0.12 -0.55 8.60 7.99 2x53T1 GLU 267 HA 0.05 0.15 0.44 -0.75 4.29 4.17 2x53T1 GLU 267 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 2x53T1 GLU 267 HB3 0.01 -0.06 0.04 -0.04 1.99 1.95 2x53T1 GLU 267 HG2 0.02 0.04 -0.24 -0.04 2.34 2.11 2x53T1 GLU 267 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 2x53T1 ARG 268 H -0.01 0.02 -0.21 -0.55 8.46 7.71 2x53T1 ARG 268 HA 0.03 0.08 0.37 -0.75 4.34 4.06 2x53T1 ARG 268 HB2 -0.06 0.10 0.07 -0.04 1.90 1.97 2x53T1 ARG 268 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.66 2x53T1 ARG 268 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.57 2x53T1 ARG 268 HG3 -0.03 -0.08 -0.03 -0.04 1.67 1.49 2x53T1 ARG 268 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 2x53T1 ARG 268 HD3 -0.07 0.01 -0.08 -0.04 3.22 3.04 2x53T1 TYR 269 H 0.09 0.26 -0.21 -0.55 8.29 7.89 2x53T1 TYR 269 HA 0.02 -0.20 0.56 -0.75 4.56 4.18 2x53T1 TYR 269 HB2 -0.14 0.07 0.15 -0.04 3.06 3.10 2x53T1 TYR 269 HB3 -0.07 0.06 0.17 -0.04 2.98 3.11 2x53T1 TYR 269 HD2 -0.08 -0.02 -0.19 -0.04 7.15 6.83 2x53T1 TYR 269 HE2 0.11 -0.01 -0.33 -0.04 6.85 6.59 2x53T1 ARG 270 H 0.21 0.22 0.31 -0.55 8.46 8.64 2x53T1 ARG 270 HA 0.09 0.14 0.61 -0.75 4.34 4.43 2x53T1 ARG 270 HB2 0.12 0.18 0.23 -0.04 1.90 2.39 2x53T1 ARG 270 HB3 0.13 -0.04 0.07 -0.04 1.80 1.92 2x53T1 ARG 270 HG2 0.06 -0.07 0.10 -0.04 1.67 1.72 2x53T1 ARG 270 HG3 0.06 0.07 0.05 -0.04 1.67 1.81 2x53T1 ARG 270 HD2 0.05 -0.07 0.04 -0.04 3.22 3.19 2x53T1 ARG 270 HD3 0.08 0.07 0.08 -0.04 3.22 3.41 2x53T1 THR 271 H 0.28 0.10 0.11 -0.55 8.28 8.22 2x53T1 THR 271 HA 0.14 0.16 0.64 -0.75 4.39 4.58 2x53T1 THR 271 HB 0.09 0.09 -0.17 -0.04 4.32 4.29 2x53T1 THR 271 HG23 0.14 0.03 -0.17 -0.04 1.22 1.17 2x53T1 ARG 272 H 0.16 0.08 0.15 -0.55 8.46 8.29 2x53T1 ARG 272 HA 0.28 0.12 0.63 -0.75 4.34 4.62 2x53T1 ARG 272 HB2 0.21 0.00 0.05 -0.04 1.90 2.11 2x53T1 ARG 272 HB3 0.14 -0.05 0.10 -0.04 1.80 1.94 2x53T1 ARG 272 HG2 0.14 0.26 0.03 -0.04 1.67 2.05 2x53T1 ARG 272 HG3 0.15 -0.07 0.12 -0.04 1.67 1.83 2x53T1 ARG 272 HD2 0.10 -0.11 0.01 -0.04 3.22 3.19 2x53T1 ARG 272 HD3 0.08 0.24 0.08 -0.04 3.22 3.58 2x53T1 ILE 273 H 0.10 -0.07 0.08 -0.55 8.25 7.81 2x53T1 ILE 273 HA 0.10 0.23 0.63 -0.75 4.18 4.38 2x53T1 ILE 273 HB 0.02 -0.06 0.12 -0.04 1.89 1.93 2x53T1 ILE 273 HG12 0.07 -0.09 0.10 -0.04 1.49 1.52 2x53T1 ILE 273 HG13 0.04 0.00 0.03 -0.04 1.21 1.24 2x53T1 ILE 273 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 2x53T1 ILE 273 HD13 0.12 0.03 0.01 -0.04 0.88 0.99 2x53T1 ILE 274 H 0.03 0.52 0.27 -0.55 8.25 8.52 2x53T1 ILE 274 HA -0.01 0.05 0.54 -0.75 4.18 4.01 2x53T1 ILE 274 HB -0.09 -0.13 0.09 -0.04 1.89 1.71 2x53T1 ILE 274 HG12 0.00 0.20 -0.07 -0.04 1.49 1.58 2x53T1 ILE 274 HG13 -0.54 -0.08 -0.14 -0.04 1.21 0.40 2x53T1 ILE 274 HG23 -0.18 0.01 -0.18 -0.04 0.93 0.54 2x53T1 ILE 274 HD13 -0.84 -0.01 -0.28 -0.04 0.88 -0.29 2x53T1 GLU 275 H -0.03 0.13 0.05 -0.55 8.60 8.21 2x53T1 GLU 275 HA -0.04 0.11 0.72 -0.75 4.29 4.33 2x53T1 GLU 275 HB2 -0.48 0.00 -0.03 -0.04 2.09 1.54 2x53T1 GLU 275 HB3 -0.12 -0.03 0.06 -0.04 1.99 1.86 2x53T1 GLU 275 HG2 -0.40 0.08 -0.17 -0.04 2.34 1.81 2x53T1 GLU 275 HG3 -0.31 0.00 -0.05 -0.04 2.34 1.95 2x53T1 LYS 276 H 0.01 0.06 0.02 -0.55 8.42 7.96 2x53T1 LYS 276 HA 0.06 0.11 0.17 -0.75 4.32 3.91 2x53T1 LYS 276 HB2 0.03 -0.09 0.12 -0.04 1.87 1.89 2x53T1 LYS 276 HB3 0.04 0.11 0.02 -0.04 1.79 1.92 2x53T1 LYS 276 HG2 0.03 0.05 -0.41 -0.04 1.46 1.09 2x53T1 LYS 276 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.29 2x53T1 LYS 276 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 2x53T1 LYS 276 HD3 0.03 0.10 0.06 -0.04 1.68 1.83 2x53T1 LYS 276 HE2 0.03 -0.01 0.17 -0.04 2.99 3.14 2x53T1 LYS 276 HE3 0.03 -0.08 0.06 -0.04 2.99 2.95 2x53T1 GLY 277 H 0.08 0.47 0.24 -0.55 8.43 8.68 2x53T1 GLY 277 HA2 0.07 -0.05 0.21 -0.51 4.01 3.74 2x53T1 GLY 277 HA3 0.13 0.20 0.57 -0.51 4.01 4.40 2x53T1 GLN 278 H 0.08 0.69 0.31 -0.55 8.47 9.01 2x53T1 GLN 278 HA 0.07 0.13 0.84 -0.75 4.36 4.66 2x53T1 GLN 278 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 2x53T1 GLN 278 HB3 0.05 0.01 -0.14 -0.04 2.02 1.89 2x53T1 GLN 278 HG2 0.03 0.00 -0.08 -0.04 2.40 2.31 2x53T1 GLN 278 HG3 0.00 -0.04 -0.24 -0.04 2.39 2.08 2x53T1 GLN 278 HE21 0.01 0.00 -0.07 -0.04 6.97 6.88 2x53T1 GLN 278 HE22 0.02 0.00 -0.09 -0.04 7.69 7.58 2x53T1 MET 279 H 0.05 0.56 0.33 -0.55 8.47 8.86 2x53T1 MET 279 HA -0.37 0.19 1.11 -0.75 4.52 4.69 2x53T1 MET 279 HB2 -0.33 -0.03 -0.08 -0.04 2.15 1.67 2x53T1 MET 279 HB3 -0.31 -0.06 0.06 -0.04 2.03 1.67 2x53T1 MET 279 HG2 -0.81 0.05 -0.22 -0.04 2.63 1.62 2x53T1 MET 279 HG3 -1.66 0.07 -0.06 -0.04 2.56 0.88 2x53T1 MET 279 HE3 -1.53 -0.01 -0.18 -0.04 2.10 0.34 2x53T1 GLU 280 H -0.36 0.63 0.32 -0.55 8.60 8.65 2x53T1 GLU 280 HA -0.08 0.16 0.96 -0.75 4.29 4.58 2x53T1 GLU 280 HB2 -0.14 -0.03 0.02 -0.04 2.09 1.89 2x53T1 GLU 280 HB3 -0.08 0.07 -0.04 -0.04 1.99 1.90 2x53T1 GLU 280 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.34 2x53T1 GLU 280 HG3 -0.06 -0.05 -0.23 -0.04 2.34 1.95 2x53T1 LEU 281 H -0.08 0.20 0.16 -0.55 8.37 8.10 2x53T1 LEU 281 HA -0.20 0.13 0.82 -0.75 4.35 4.34 2x53T1 LEU 281 HB2 -0.02 0.04 0.08 -0.04 1.64 1.69 2x53T1 LEU 281 HB3 -0.07 0.02 -0.07 -0.04 1.64 1.48 2x53T1 LEU 281 HG -0.19 -0.03 -0.04 -0.04 1.64 1.33 2x53T1 LEU 281 HD13 0.20 0.01 -0.14 -0.04 0.93 0.96 2x53T1 LEU 281 HD23 -0.68 0.00 -0.20 -0.04 0.89 -0.03 2x53T1 ILE 282 H -0.08 0.72 0.35 -0.55 8.25 8.69 2x53T1 ILE 282 HA -0.04 0.10 0.92 -0.75 4.18 4.41 2x53T1 ILE 282 HB -0.04 -0.01 0.10 -0.04 1.89 1.90 2x53T1 ILE 282 HG12 -0.07 -0.01 -0.18 -0.04 1.49 1.19 2x53T1 ILE 282 HG13 -0.10 -0.02 -0.16 -0.04 1.21 0.88 2x53T1 ILE 282 HG23 -0.03 0.04 -0.04 -0.04 0.93 0.86 2x53T1 ILE 282 HD13 -0.08 -0.02 -0.27 -0.04 0.88 0.48 2x53T1 ASN 283 H -0.01 0.16 0.14 -0.55 8.53 8.28 2x53T1 ASN 283 HA 0.01 0.01 0.33 -0.75 4.76 4.35 2x53T1 ASN 283 HB2 0.00 0.09 -0.10 -0.04 2.88 2.82 2x53T1 ASN 283 HB3 0.01 0.12 0.03 -0.04 2.79 2.92 2x53T1 ASN 283 HD21 0.02 0.53 0.20 -0.04 7.03 7.74 2x53T1 ASN 283 HD22 0.02 0.10 -0.07 -0.04 7.74 7.74 2x53T1 LEU 284 H 0.01 0.18 -0.26 -0.55 8.37 7.75 2x53T1 LEU 284 HA 0.05 0.18 1.06 -0.75 4.35 4.89 2x53T1 LEU 284 HB2 0.01 -0.09 -0.14 -0.04 1.64 1.38 2x53T1 LEU 284 HB3 0.06 0.10 -0.13 -0.04 1.64 1.63 2x53T1 LEU 284 HG 0.01 0.21 -0.46 -0.04 1.64 1.36 2x53T1 LEU 284 HD13 -0.01 -0.05 -0.18 -0.04 0.93 0.65 2x53T1 LEU 284 HD23 0.05 0.00 -0.30 -0.04 0.89 0.60 2x53T1 SER 285 H 0.07 0.38 0.08 -0.55 8.46 8.44 2x53T1 SER 285 HA 0.02 0.08 0.59 -0.75 4.49 4.43 2x53T1 SER 285 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2x53T1 SER 285 HB3 0.03 -0.03 0.00 -0.04 3.93 3.89 2x53T1 LYS 286 H 0.15 0.35 0.14 -0.55 8.42 8.50 2x53T1 LYS 286 HA 0.12 0.13 0.66 -0.75 4.32 4.47 2x53T1 LYS 286 HB2 -0.04 0.06 -0.21 -0.04 1.87 1.64 2x53T1 LYS 286 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.64 2x53T1 LYS 286 HG2 0.18 0.00 -0.12 -0.04 1.46 1.47 2x53T1 LYS 286 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 2x53T1 LYS 286 HD2 -0.18 0.01 -0.04 -0.04 1.69 1.43 2x53T1 LYS 286 HD3 -0.63 -0.01 -0.08 -0.04 1.68 0.92 2x53T1 LYS 286 HE2 0.06 -0.00 -0.09 -0.04 2.99 2.91 2x53T1 LYS 286 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2x53T1 ALA 287 H 0.33 0.28 0.18 -0.55 8.40 8.63 2x53T1 ALA 287 HA 0.20 0.21 0.75 -0.75 4.34 4.74 2x53T1 ALA 287 HB3 0.09 0.00 -0.07 -0.04 1.41 1.39 2x53T1 GLU 288 H 0.03 0.69 0.30 -0.55 8.60 9.07 2x53T1 GLU 288 HA 0.33 0.15 0.89 -0.75 4.29 4.90 2x53T1 GLU 288 HB2 0.04 -0.04 0.20 -0.04 2.09 2.24 2x53T1 GLU 288 HB3 0.12 0.04 0.09 -0.04 1.99 2.20 2x53T1 GLU 288 HG2 0.20 0.07 -0.11 -0.04 2.34 2.46 2x53T1 GLU 288 HG3 0.31 -0.08 -0.24 -0.04 2.34 2.29 2x53T1 PHE 289 H 0.44 0.37 0.22 -0.55 8.34 8.83 2x53T1 PHE 289 HA 0.07 0.17 1.01 -0.75 4.62 5.13 2x53T1 PHE 289 HB2 0.16 0.12 0.03 -0.04 3.15 3.42 2x53T1 PHE 289 HB3 0.05 -0.05 -0.16 -0.04 3.06 2.86 2x53T1 PHE 289 HD2 -0.12 -0.02 -0.25 -0.04 7.28 6.85 2x53T1 PHE 289 HE2 -0.05 0.01 -0.15 -0.04 7.38 7.15 2x53T1 PHE 289 HZ -0.10 -0.00 -0.13 -0.04 7.32 7.05 2x53T1 LYS 290 H 0.14 0.24 -0.00 -0.55 8.42 8.25 2x53T1 LYS 290 HA -0.08 0.13 0.95 -0.75 4.32 4.56 2x53T1 LYS 290 HB2 -0.02 0.04 0.21 -0.04 1.87 2.07 2x53T1 LYS 290 HB3 -0.68 0.04 0.00 -0.04 1.79 1.11 2x53T1 LYS 290 HG2 0.01 -0.02 -0.29 -0.04 1.46 1.13 2x53T1 LYS 290 HG3 0.07 -0.01 -0.04 -0.04 1.46 1.45 2x53T1 LYS 290 HD2 -0.28 0.04 -0.10 -0.04 1.69 1.31 2x53T1 LYS 290 HD3 -0.10 -0.01 0.03 -0.04 1.68 1.56 2x53T1 LYS 290 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 2x53T1 LYS 290 HE3 0.13 -0.02 -0.04 -0.04 2.99 3.01 2x53T1 ILE 291 H -0.06 0.41 0.18 -0.55 8.25 8.23 2x53T1 ILE 291 HA 0.07 0.05 0.77 -0.75 4.18 4.31 2x53T1 ILE 291 HB 0.02 0.02 -0.02 -0.04 1.89 1.86 2x53T1 ILE 291 HG12 0.07 -0.07 -0.20 -0.04 1.49 1.25 2x53T1 ILE 291 HG13 0.01 0.03 -0.11 -0.04 1.21 1.11 2x53T1 ILE 291 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 2x53T1 ILE 291 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 2x53T1 LYS 292 H -0.03 0.38 0.22 -0.55 8.42 8.44 2x53T1 LYS 292 HA 0.10 0.36 1.07 -0.75 4.32 5.10 2x53T1 LYS 292 HB2 0.49 0.04 -0.01 -0.04 1.87 2.34 2x53T1 LYS 292 HB3 0.41 0.00 -0.08 -0.04 1.79 2.08 2x53T1 LYS 292 HG2 0.03 0.09 -0.14 -0.04 1.46 1.39 2x53T1 LYS 292 HG3 -0.30 -0.14 0.05 -0.04 1.46 1.03 2x53T1 LYS 292 HD2 0.42 0.03 -0.14 -0.04 1.69 1.95 2x53T1 LYS 292 HD3 0.54 0.03 -0.18 -0.04 1.68 2.03 2x53T1 LYS 292 HE2 0.11 -0.07 -0.20 -0.04 2.99 2.79 2x53T1 LYS 292 HE3 -0.01 -0.07 -0.11 -0.04 2.99 2.76 2x53T1 ARG 293 H 0.07 0.18 0.08 -0.55 8.46 8.25 2x53T1 ARG 293 HA -0.05 0.04 1.06 -0.75 4.34 4.63 2x53T1 ARG 293 HB2 0.13 0.14 0.11 -0.04 1.90 2.23 2x53T1 ARG 293 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.76 2x53T1 ARG 293 HG2 0.07 -0.07 0.01 -0.04 1.67 1.64 2x53T1 ARG 293 HG3 0.10 0.06 -0.04 -0.04 1.67 1.74 2x53T1 ARG 293 HD2 0.06 0.04 -0.26 -0.04 3.22 3.02 2x53T1 ARG 293 HD3 0.04 -0.03 -0.19 -0.04 3.22 3.00 2x53T1 LYS 294 H 0.44 0.10 0.20 -0.55 8.42 8.60 2x53T1 LYS 294 HA 0.47 0.16 0.54 -0.75 4.32 4.73 2x53T1 LYS 294 HB2 0.31 -0.05 0.15 -0.04 1.87 2.24 2x53T1 LYS 294 HB3 0.17 -0.01 0.00 -0.04 1.79 1.91 2x53T1 LYS 294 HG2 0.22 0.27 0.06 -0.04 1.46 1.97 2x53T1 LYS 294 HG3 -0.13 -0.07 -0.00 -0.04 1.46 1.21 2x53T1 LYS 294 HD2 -0.04 -0.05 0.00 -0.04 1.69 1.56 2x53T1 LYS 294 HD3 0.08 -0.05 -0.07 -0.04 1.68 1.59 2x53T1 LYS 294 HE2 0.03 0.33 -0.03 -0.04 2.99 3.27 2x53T1 LYS 294 HE3 -0.13 -0.10 0.01 -0.04 2.99 2.72 2x53T1 ALA 295 H 0.25 0.56 0.13 -0.55 8.40 8.78 2x53T1 ALA 295 HA 0.15 -0.03 0.45 -0.75 4.34 4.16 2x53T1 ALA 295 HB3 0.16 0.01 -0.11 -0.04 1.41 1.43 2x53T1 ASP 296 H 0.15 0.08 0.10 -0.55 8.40 8.18 2x53T1 ASP 296 HA 0.13 0.21 0.60 -0.75 4.63 4.82 2x53T1 ASP 296 HB2 0.13 -0.06 0.13 -0.04 2.71 2.88 2x53T1 ASP 296 HB3 0.12 0.03 0.01 -0.04 2.70 2.82 2x53T1 PHE 297 H 0.27 0.12 -0.03 -0.55 8.34 8.14 2x53T1 PHE 297 HA 0.30 0.23 0.78 -0.75 4.62 5.17 2x53T1 PHE 297 HB2 0.10 0.02 -0.15 -0.04 3.15 3.09 2x53T1 PHE 297 HB3 0.07 -0.03 0.00 -0.04 3.06 3.07 2x53T1 PHE 297 HD2 0.08 0.02 -0.18 -0.04 7.28 7.16 2x53T1 PHE 297 HE2 0.08 -0.03 -0.07 -0.04 7.38 7.32 2x53T1 PHE 297 HZ 0.08 -0.01 -0.06 -0.04 7.32 7.29 2x53T1 VAL 298 H -0.53 0.19 -0.05 -0.55 8.24 7.30 2x53T1 VAL 298 HA -0.37 0.18 0.45 -0.75 4.13 3.64 2x53T1 VAL 298 HB -0.86 0.03 -0.15 -0.04 2.12 1.11 2x53T1 VAL 298 HG13 -1.60 -0.01 -0.08 -0.04 0.97 -0.75 2x53T1 VAL 298 HG23 -0.20 0.01 -0.26 -0.04 0.95 0.45