============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 38 0.840 27.597 38.491 9.666 -99.200 -91.000 TRP 81 1.040 30.554 50.378 13.199 -99.200 -91.000 TRP6 81 1.020 28.798 49.489 11.896 -99.200 -91.000 PHE 82 1.000 30.163 59.018 14.601 -99.200 -91.000 TYR 118 0.840 18.851 54.400 14.952 -99.200 -91.000 TYR 120 0.840 18.876 48.658 18.569 -99.200 -91.000 HIS 127 0.900 17.820 40.489 24.348 -99.200 -91.000 TYR 140 0.840 20.662 47.565 30.773 -99.200 -91.000 PHE 148 1.000 29.268 53.026 23.979 -99.200 -91.000 HIS 155 0.900 34.802 59.579 16.044 -99.200 -91.000 HIS 166 0.900 20.323 60.851 29.586 -99.200 -91.000 TYR 168 0.840 19.100 50.486 27.034 -99.200 -91.000 TYR 170 0.840 21.345 59.311 19.678 -99.200 -91.000 TYR 172 0.840 19.029 48.575 23.003 -99.200 -91.000 TRP 177 1.040 9.893 49.275 14.101 -99.200 -91.000 TRP6 177 1.020 10.917 49.421 11.979 -99.200 -91.000 TRP 200 1.040 11.941 42.075 10.417 -99.200 -91.000 TRP6 200 1.020 13.380 43.905 10.809 -99.200 -91.000 PHE 215 1.000 23.818 11.869 6.098 -99.200 -91.000 TYR 224 0.840 21.232 21.533 11.999 -99.200 -91.000 PHE 227 1.000 25.301 22.633 20.597 -99.200 -91.000 TRP 257 1.040 29.945 31.617 13.426 -99.200 -91.000 TRP6 257 1.020 29.892 33.867 14.134 -99.200 -91.000 HIS 277 0.900 19.760 26.365 9.829 -99.200 -91.000 PHE 281 1.000 16.815 23.612 10.831 -99.200 -91.000 HIS 289 0.900 17.146 24.942 18.299 -99.200 -91.000 HIS 290 0.900 22.152 28.350 18.723 -99.200 -91.000 TYR 317 0.840 11.415 34.127 25.613 -99.200 -91.000 TYR 318 0.840 13.761 32.765 21.566 -99.200 -91.000 HIS 331 0.900 20.193 18.677 28.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4tA1 GLY 2 HA2 0.00 -0.22 0.17 -0.51 4.01 3.45 3h4tA1 GLY 2 HA3 0.00 0.11 0.20 -0.51 4.01 3.81 3h4tA1 VAL 3 H 0.00 0.44 0.06 -0.55 8.24 8.20 3h4tA1 VAL 3 HA 0.01 0.16 0.88 -0.75 4.13 4.42 3h4tA1 VAL 3 HB -0.01 -0.09 -0.04 -0.04 2.12 1.93 3h4tA1 VAL 3 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 3h4tA1 VAL 3 HG23 -0.00 -0.01 -0.26 -0.04 0.95 0.64 3h4tA1 LEU 4 H 0.02 0.61 0.34 -0.55 8.37 8.80 3h4tA1 LEU 4 HA 0.02 0.29 1.01 -0.75 4.35 4.92 3h4tA1 LEU 4 HB2 0.03 0.13 -0.05 -0.04 1.64 1.71 3h4tA1 LEU 4 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 3h4tA1 LEU 4 HG 0.07 -0.09 -0.32 -0.04 1.64 1.26 3h4tA1 LEU 4 HD13 0.04 0.06 -0.25 -0.04 0.93 0.74 3h4tA1 LEU 4 HD23 0.07 -0.02 -0.19 -0.04 0.89 0.71 3h4tA1 ILE 5 H 0.04 0.65 0.42 -0.55 8.25 8.81 3h4tA1 ILE 5 HA 0.03 0.28 1.08 -0.75 4.18 4.81 3h4tA1 ILE 5 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 3h4tA1 ILE 5 HG12 0.00 0.07 -0.37 -0.04 1.49 1.15 3h4tA1 ILE 5 HG13 -0.02 0.00 -0.16 -0.04 1.21 0.99 3h4tA1 ILE 5 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.84 3h4tA1 ILE 5 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 3h4tA1 THR 6 H 0.04 0.70 0.46 -0.55 8.28 8.94 3h4tA1 THR 6 HA 0.16 0.31 1.23 -0.75 4.39 5.34 3h4tA1 THR 6 HB 0.41 0.01 0.11 -0.04 4.32 4.80 3h4tA1 THR 6 HG23 0.17 0.01 -0.23 -0.04 1.22 1.13 3h4tA1 GLY 7 H 0.26 0.61 0.41 -0.55 8.43 9.16 3h4tA1 GLY 7 HA2 -0.07 0.28 0.49 -0.51 4.01 4.19 3h4tA1 GLY 7 HA3 -0.00 -0.01 0.44 -0.51 4.01 3.92 3h4tA1 CYS 8 H -0.05 0.26 0.20 -0.55 8.50 8.36 3h4tA1 CYS 8 HA 0.22 0.15 0.62 -0.75 4.58 4.81 3h4tA1 CYS 8 HB2 0.22 0.19 0.03 -0.04 2.97 3.37 3h4tA1 CYS 8 HB3 -0.09 -0.11 0.18 -0.04 2.97 2.91 3h4tA1 GLY 9 H 0.21 0.41 0.20 -0.55 8.43 8.71 3h4tA1 GLY 9 HA2 0.12 0.05 0.40 -0.51 4.01 4.06 3h4tA1 GLY 9 HA3 0.06 0.04 0.47 -0.51 4.01 4.07 3h4tA1 SER 10 H 0.08 0.09 0.15 -0.55 8.46 8.23 3h4tA1 SER 10 HA 0.34 0.20 0.53 -0.75 4.49 4.81 3h4tA1 SER 10 HB2 -0.48 -0.05 0.23 -0.04 3.95 3.61 3h4tA1 SER 10 HB3 -0.02 0.15 0.14 -0.04 3.93 4.16 3h4tA1 ARG 11 H -0.34 0.15 0.19 -0.55 8.46 7.91 3h4tA1 ARG 11 HA 0.09 0.18 0.32 -0.75 4.34 4.18 3h4tA1 ARG 11 HB2 0.09 0.08 0.14 -0.04 1.90 2.18 3h4tA1 ARG 11 HB3 -0.16 -0.12 0.15 -0.04 1.80 1.64 3h4tA1 ARG 11 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 3h4tA1 ARG 11 HG3 0.00 -0.02 -0.17 -0.04 1.67 1.44 3h4tA1 ARG 11 HD2 0.06 -0.06 0.08 -0.04 3.22 3.26 3h4tA1 ARG 11 HD3 0.29 0.05 0.01 -0.04 3.22 3.52 3h4tA1 GLY 12 H -0.09 0.01 -0.15 -0.55 8.43 7.66 3h4tA1 GLY 12 HA2 -0.04 0.11 0.40 -0.51 4.01 3.96 3h4tA1 GLY 12 HA3 -0.04 -0.05 0.28 -0.51 4.01 3.69 3h4tA1 ASP 13 H -0.04 0.14 -0.42 -0.55 8.40 7.54 3h4tA1 ASP 13 HA -0.07 0.15 0.57 -0.75 4.63 4.53 3h4tA1 ASP 13 HB2 -0.01 0.06 -0.13 -0.04 2.71 2.59 3h4tA1 ASP 13 HB3 -0.05 0.07 -0.07 -0.04 2.70 2.61 3h4tA1 THR 14 H -0.11 0.20 -0.43 -0.55 8.28 7.39 3h4tA1 THR 14 HA -0.14 0.19 0.45 -0.75 4.39 4.13 3h4tA1 THR 14 HB -0.51 -0.05 0.05 -0.04 4.32 3.77 3h4tA1 THR 14 HG23 -0.85 0.01 -0.17 -0.04 1.22 0.17 3h4tA1 GLU 15 H -0.09 0.59 0.18 -0.55 8.60 8.73 3h4tA1 GLU 15 HA -0.03 0.04 0.36 -0.75 4.29 3.91 3h4tA1 GLU 15 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 3h4tA1 GLU 15 HB3 -0.01 0.01 0.09 -0.04 1.99 2.03 3h4tA1 GLU 15 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.22 3h4tA1 GLU 15 HG3 0.02 0.07 -0.16 -0.04 2.34 2.22 3h4tA1 PRO 16 HA 0.19 0.25 0.44 -0.51 4.44 4.81 3h4tA1 PRO 16 HB2 0.05 0.07 -0.12 -0.04 2.28 2.24 3h4tA1 PRO 16 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 3h4tA1 PRO 16 HG2 -0.08 0.08 0.02 -0.04 2.03 2.01 3h4tA1 PRO 16 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.02 3h4tA1 PRO 16 HD2 -0.03 0.06 -0.60 -0.04 3.68 3.07 3h4tA1 PRO 16 HD3 -0.03 -0.04 0.01 -0.04 3.65 3.55 3h4tA1 LEU 17 H 0.08 0.21 -0.43 -0.55 8.37 7.68 3h4tA1 LEU 17 HA 0.25 0.06 0.36 -0.75 4.35 4.27 3h4tA1 LEU 17 HB2 0.02 0.12 0.02 -0.04 1.64 1.75 3h4tA1 LEU 17 HB3 0.06 0.04 -0.15 -0.04 1.64 1.55 3h4tA1 LEU 17 HG 0.03 0.04 0.00 -0.04 1.64 1.67 3h4tA1 LEU 17 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 3h4tA1 LEU 17 HD23 0.16 -0.01 -0.17 -0.04 0.89 0.83 3h4tA1 VAL 18 H 0.02 0.42 -0.16 -0.55 8.24 7.97 3h4tA1 VAL 18 HA 0.01 0.09 0.34 -0.75 4.13 3.81 3h4tA1 VAL 18 HB 0.01 0.03 0.04 -0.04 2.12 2.15 3h4tA1 VAL 18 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 3h4tA1 VAL 18 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 3h4tA1 ALA 19 H 0.05 0.52 -0.26 -0.55 8.40 8.16 3h4tA1 ALA 19 HA -0.00 0.01 0.28 -0.75 4.34 3.88 3h4tA1 ALA 19 HB3 0.08 0.03 -0.31 -0.04 1.41 1.17 3h4tA1 LEU 20 H -0.01 0.49 -0.26 -0.55 8.37 8.04 3h4tA1 LEU 20 HA -0.34 -0.01 0.38 -0.75 4.35 3.61 3h4tA1 LEU 20 HB2 -0.91 -0.05 0.02 -0.04 1.64 0.66 3h4tA1 LEU 20 HB3 -0.22 0.11 0.06 -0.04 1.64 1.56 3h4tA1 LEU 20 HG -0.28 0.05 -0.32 -0.04 1.64 1.05 3h4tA1 LEU 20 HD13 -0.63 -0.03 -0.04 -0.04 0.93 0.19 3h4tA1 LEU 20 HD23 -0.61 -0.00 -0.13 -0.04 0.89 0.11 3h4tA1 ALA 21 H -0.05 0.56 -0.19 -0.55 8.40 8.17 3h4tA1 ALA 21 HA -0.06 0.02 0.34 -0.75 4.34 3.88 3h4tA1 ALA 21 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.34 3h4tA1 ALA 22 H -0.04 0.59 -0.18 -0.55 8.40 8.23 3h4tA1 ALA 22 HA -0.03 0.10 0.37 -0.75 4.34 4.02 3h4tA1 ALA 22 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 3h4tA1 ARG 23 H -0.09 0.50 -0.20 -0.55 8.46 8.13 3h4tA1 ARG 23 HA -0.06 0.02 0.44 -0.75 4.34 3.98 3h4tA1 ARG 23 HB2 -0.11 -0.00 0.07 -0.04 1.90 1.82 3h4tA1 ARG 23 HB3 -0.17 0.09 0.10 -0.04 1.80 1.78 3h4tA1 ARG 23 HG2 -0.14 -0.17 -0.29 -0.04 1.67 1.03 3h4tA1 ARG 23 HG3 -0.11 0.05 -0.29 -0.04 1.67 1.27 3h4tA1 ARG 23 HD2 -0.06 0.01 0.06 -0.04 3.22 3.19 3h4tA1 ARG 23 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.10 3h4tA1 LEU 24 H -0.10 0.62 -0.13 -0.55 8.37 8.22 3h4tA1 LEU 24 HA -0.08 -0.01 0.39 -0.75 4.35 3.90 3h4tA1 LEU 24 HB2 -0.07 0.15 0.14 -0.04 1.64 1.82 3h4tA1 LEU 24 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.43 3h4tA1 LEU 24 HG -0.15 0.05 -0.00 -0.04 1.64 1.50 3h4tA1 LEU 24 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.62 3h4tA1 LEU 24 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 3h4tA1 ARG 25 H -0.04 0.51 -0.14 -0.55 8.46 8.23 3h4tA1 ARG 25 HA -0.03 0.26 0.57 -0.75 4.34 4.39 3h4tA1 ARG 25 HB2 -0.03 0.07 0.16 -0.04 1.90 2.07 3h4tA1 ARG 25 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.76 3h4tA1 ARG 25 HG2 -0.02 -0.04 0.24 -0.04 1.67 1.80 3h4tA1 ARG 25 HG3 -0.03 0.20 0.15 -0.04 1.67 1.95 3h4tA1 ARG 25 HD2 -0.01 0.13 0.15 -0.04 3.22 3.45 3h4tA1 ARG 25 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3h4tA1 GLU 26 H -0.04 0.50 -0.13 -0.55 8.60 8.39 3h4tA1 GLU 26 HA -0.02 -0.00 0.49 -0.75 4.29 4.00 3h4tA1 GLU 26 HB2 -0.03 0.04 0.16 -0.04 2.09 2.22 3h4tA1 GLU 26 HB3 -0.04 0.13 0.15 -0.04 1.99 2.20 3h4tA1 GLU 26 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 3h4tA1 GLU 26 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.32 3h4tA1 LEU 27 H -0.04 0.37 -0.38 -0.55 8.37 7.78 3h4tA1 LEU 27 HA -0.03 0.09 0.61 -0.75 4.35 4.27 3h4tA1 LEU 27 HB2 -0.05 0.05 0.11 -0.04 1.64 1.72 3h4tA1 LEU 27 HB3 -0.04 -0.07 0.15 -0.04 1.64 1.64 3h4tA1 LEU 27 HG -0.05 0.09 -0.04 -0.04 1.64 1.59 3h4tA1 LEU 27 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.68 3h4tA1 LEU 27 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 3h4tA1 GLY 28 H -0.03 0.44 -0.54 -0.55 8.43 7.76 3h4tA1 GLY 28 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 3h4tA1 GLY 28 HA3 -0.02 0.00 0.36 -0.51 4.01 3.84 3h4tA1 ALA 29 H -0.03 0.56 -0.08 -0.55 8.40 8.31 3h4tA1 ALA 29 HA -0.01 0.09 0.74 -0.75 4.34 4.41 3h4tA1 ALA 29 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.23 3h4tA1 ASP 30 H -0.01 0.19 0.08 -0.55 8.40 8.12 3h4tA1 ASP 30 HA -0.01 0.13 0.56 -0.75 4.63 4.55 3h4tA1 ASP 30 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 3h4tA1 ASP 30 HB3 -0.00 0.06 0.24 -0.04 2.70 2.96 3h4tA1 ALA 31 H -0.02 0.43 0.04 -0.55 8.40 8.31 3h4tA1 ALA 31 HA -0.01 0.22 0.80 -0.75 4.34 4.60 3h4tA1 ALA 31 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 3h4tA1 ARG 32 H 0.00 0.64 0.45 -0.55 8.46 9.01 3h4tA1 ARG 32 HA 0.01 0.22 0.78 -0.75 4.34 4.59 3h4tA1 ARG 32 HB2 0.01 -0.07 0.08 -0.04 1.90 1.87 3h4tA1 ARG 32 HB3 0.00 0.03 -0.18 -0.04 1.80 1.61 3h4tA1 ARG 32 HG2 0.01 -0.10 -0.28 -0.04 1.67 1.26 3h4tA1 ARG 32 HG3 0.01 0.00 -0.06 -0.04 1.67 1.58 3h4tA1 ARG 32 HD2 0.01 -0.01 0.10 -0.04 3.22 3.28 3h4tA1 ARG 32 HD3 0.02 0.22 -0.10 -0.04 3.22 3.31 3h4tA1 MET 33 H 0.02 0.42 0.32 -0.55 8.47 8.68 3h4tA1 MET 33 HA 0.05 0.31 1.19 -0.75 4.52 5.31 3h4tA1 MET 33 HB2 0.04 -0.11 -0.03 -0.04 2.15 2.01 3h4tA1 MET 33 HB3 0.06 -0.01 -0.05 -0.04 2.03 1.98 3h4tA1 MET 33 HG2 0.02 0.07 -0.32 -0.04 2.63 2.36 3h4tA1 MET 33 HG3 0.02 0.11 -0.29 -0.04 2.56 2.35 3h4tA1 MET 33 HE3 0.03 -0.01 -0.37 -0.04 2.10 1.71 3h4tA1 CYS 34 H 0.11 0.52 0.36 -0.55 8.50 8.93 3h4tA1 CYS 34 HA -0.01 0.34 0.82 -0.75 4.58 4.97 3h4tA1 CYS 34 HB2 0.26 -0.08 0.16 -0.04 2.97 3.27 3h4tA1 CYS 34 HB3 -0.17 -0.03 0.01 -0.04 2.97 2.74 3h4tA1 LEU 35 H 0.03 0.53 0.20 -0.55 8.37 8.58 3h4tA1 LEU 35 HA 0.30 0.32 0.92 -0.75 4.35 5.13 3h4tA1 LEU 35 HB2 0.17 -0.01 -0.14 -0.04 1.64 1.61 3h4tA1 LEU 35 HB3 0.29 -0.07 0.05 -0.04 1.64 1.86 3h4tA1 LEU 35 HG 0.09 0.02 -0.48 -0.04 1.64 1.23 3h4tA1 LEU 35 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 3h4tA1 LEU 35 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 3h4tA1 PRO 36 HA 0.10 0.46 0.60 -0.51 4.44 5.08 3h4tA1 PRO 36 HB2 0.20 -0.26 0.11 -0.04 2.28 2.29 3h4tA1 PRO 36 HB3 0.15 0.24 0.20 -0.04 2.02 2.58 3h4tA1 PRO 36 HG2 0.39 -0.15 0.22 -0.04 2.03 2.44 3h4tA1 PRO 36 HG3 0.34 0.13 0.22 -0.04 2.03 2.67 3h4tA1 PRO 36 HD2 0.45 -0.01 0.22 -0.04 3.68 4.30 3h4tA1 PRO 36 HD3 0.35 0.56 0.40 -0.04 3.65 4.92 3h4tA1 PRO 37 HA -0.02 0.13 0.33 -0.51 4.44 4.37 3h4tA1 PRO 37 HB2 -0.07 0.02 0.01 -0.04 2.28 2.20 3h4tA1 PRO 37 HB3 -0.05 0.11 0.06 -0.04 2.02 2.10 3h4tA1 PRO 37 HG2 -0.07 -0.15 -0.03 -0.04 2.03 1.74 3h4tA1 PRO 37 HG3 -0.05 0.21 -0.02 -0.04 2.03 2.13 3h4tA1 PRO 37 HD2 0.01 0.14 -0.19 -0.04 3.68 3.60 3h4tA1 PRO 37 HD3 -0.02 0.32 -0.13 -0.04 3.65 3.77 3h4tA1 ASP 38 H -0.22 0.04 -0.37 -0.55 8.40 7.31 3h4tA1 ASP 38 HA -0.29 0.11 0.41 -0.75 4.63 4.10 3h4tA1 ASP 38 HB2 -1.64 0.08 -0.03 -0.04 2.71 1.08 3h4tA1 ASP 38 HB3 -0.60 -0.01 0.08 -0.04 2.70 2.13 3h4tA1 TYR 39 H -0.08 0.48 -0.49 -0.55 8.29 7.65 3h4tA1 TYR 39 HA 0.06 0.05 0.39 -0.75 4.56 4.30 3h4tA1 TYR 39 HB2 0.06 0.20 -0.06 -0.04 3.06 3.22 3h4tA1 TYR 39 HB3 0.06 -0.03 0.02 -0.04 2.98 3.00 3h4tA1 TYR 39 HD2 0.11 0.14 -0.08 -0.04 7.15 7.28 3h4tA1 TYR 39 HE2 0.23 -0.03 -0.01 -0.04 6.85 6.99 3h4tA1 VAL 40 H 0.00 0.39 -0.31 -0.55 8.24 7.77 3h4tA1 VAL 40 HA 0.04 0.13 0.32 -0.75 4.13 3.88 3h4tA1 VAL 40 HB -0.01 -0.02 0.11 -0.04 2.12 2.15 3h4tA1 VAL 40 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 3h4tA1 VAL 40 HG23 -0.01 0.04 0.04 -0.04 0.95 0.98 3h4tA1 GLU 41 H 0.02 0.15 -0.10 -0.55 8.60 8.12 3h4tA1 GLU 41 HA 0.01 0.13 0.39 -0.75 4.29 4.06 3h4tA1 GLU 41 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 3h4tA1 GLU 41 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 3h4tA1 GLU 41 HG2 0.02 -0.00 -0.25 -0.04 2.34 2.07 3h4tA1 GLU 41 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 3h4tA1 ARG 42 H 0.09 0.05 -0.28 -0.55 8.46 7.77 3h4tA1 ARG 42 HA 0.05 0.04 0.30 -0.75 4.34 3.97 3h4tA1 ARG 42 HB2 0.15 -0.09 0.04 -0.04 1.90 1.96 3h4tA1 ARG 42 HB3 0.17 0.10 0.04 -0.04 1.80 2.07 3h4tA1 ARG 42 HG2 0.08 -0.08 -0.09 -0.04 1.67 1.54 3h4tA1 ARG 42 HG3 0.05 0.11 -0.27 -0.04 1.67 1.52 3h4tA1 ARG 42 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 3h4tA1 ARG 42 HD3 0.06 -0.09 -0.03 -0.04 3.22 3.12 3h4tA1 CYS 43 H 0.08 0.50 -0.20 -0.55 8.50 8.33 3h4tA1 CYS 43 HA 0.03 0.01 0.34 -0.75 4.58 4.21 3h4tA1 CYS 43 HB2 0.05 0.05 0.07 -0.04 2.97 3.10 3h4tA1 CYS 43 HB3 0.03 0.31 -0.08 -0.04 2.97 3.19 3h4tA1 ALA 44 H 0.03 0.44 -0.12 -0.55 8.40 8.20 3h4tA1 ALA 44 HA 0.01 0.09 0.33 -0.75 4.34 4.02 3h4tA1 ALA 44 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3h4tA1 GLU 45 H 0.02 0.47 -0.25 -0.55 8.60 8.29 3h4tA1 GLU 45 HA 0.00 0.06 0.30 -0.75 4.29 3.90 3h4tA1 GLU 45 HB2 0.00 -0.05 0.09 -0.04 2.09 2.09 3h4tA1 GLU 45 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 3h4tA1 GLU 45 HG2 0.02 0.28 0.09 -0.04 2.34 2.69 3h4tA1 GLU 45 HG3 0.01 -0.02 -0.20 -0.04 2.34 2.09 3h4tA1 VAL 46 H 0.01 0.32 -0.46 -0.55 8.24 7.56 3h4tA1 VAL 46 HA -0.00 0.17 0.89 -0.75 4.13 4.43 3h4tA1 VAL 46 HB -0.00 0.00 0.13 -0.04 2.12 2.21 3h4tA1 VAL 46 HG13 0.00 -0.04 -0.12 -0.04 0.97 0.77 3h4tA1 VAL 46 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 3h4tA1 GLY 47 H 0.00 0.38 -0.23 -0.55 8.43 8.04 3h4tA1 GLY 47 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 3h4tA1 GLY 47 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 3h4tA1 VAL 48 H 0.01 0.43 -0.13 -0.55 8.24 8.00 3h4tA1 VAL 48 HA -0.00 0.29 0.75 -0.75 4.13 4.41 3h4tA1 VAL 48 HB 0.01 -0.12 0.01 -0.04 2.12 1.98 3h4tA1 VAL 48 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 3h4tA1 VAL 48 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.71 3h4tA1 PRO 49 HA 0.00 -0.00 0.52 -0.51 4.44 4.45 3h4tA1 PRO 49 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 3h4tA1 PRO 49 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 3h4tA1 PRO 49 HG2 0.00 0.06 0.23 -0.04 2.03 2.27 3h4tA1 PRO 49 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 3h4tA1 PRO 49 HD2 -0.00 0.23 0.32 -0.04 3.68 4.19 3h4tA1 PRO 49 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 3h4tA1 MET 50 H 0.01 0.21 0.20 -0.55 8.47 8.34 3h4tA1 MET 50 HA 0.01 0.22 0.89 -0.75 4.52 4.88 3h4tA1 MET 50 HB2 0.03 0.05 -0.30 -0.04 2.15 1.89 3h4tA1 MET 50 HB3 0.03 -0.07 -0.07 -0.04 2.03 1.88 3h4tA1 MET 50 HG2 0.04 0.12 -0.27 -0.04 2.63 2.48 3h4tA1 MET 50 HG3 0.07 -0.09 -0.25 -0.04 2.56 2.24 3h4tA1 MET 50 HE3 0.10 -0.04 -0.38 -0.04 2.10 1.75 3h4tA1 VAL 51 H -0.01 0.79 0.32 -0.55 8.24 8.79 3h4tA1 VAL 51 HA -0.03 0.14 0.83 -0.75 4.13 4.31 3h4tA1 VAL 51 HB -0.06 -0.00 0.22 -0.04 2.12 2.24 3h4tA1 VAL 51 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.76 3h4tA1 VAL 51 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.84 3h4tA1 PRO 52 HA -0.04 0.29 0.56 -0.51 4.44 4.74 3h4tA1 PRO 52 HB2 -0.06 -0.00 -0.05 -0.04 2.28 2.12 3h4tA1 PRO 52 HB3 -0.03 -0.06 0.00 -0.04 2.02 1.89 3h4tA1 PRO 52 HG2 -0.06 0.02 0.11 -0.04 2.03 2.06 3h4tA1 PRO 52 HG3 -0.04 0.01 0.08 -0.04 2.03 2.03 3h4tA1 PRO 52 HD2 -0.05 0.10 0.25 -0.04 3.68 3.94 3h4tA1 PRO 52 HD3 -0.03 0.22 0.16 -0.04 3.65 3.96 3h4tA1 VAL 53 H -0.14 0.55 0.21 -0.55 8.24 8.30 3h4tA1 VAL 53 HA -0.34 0.15 0.84 -0.75 4.13 4.02 3h4tA1 VAL 53 HB -1.17 -0.05 -0.09 -0.04 2.12 0.77 3h4tA1 VAL 53 HG13 -1.57 -0.01 -0.20 -0.04 0.97 -0.85 3h4tA1 VAL 53 HG23 -0.55 0.06 -0.29 -0.04 0.95 0.13 3h4tA1 GLY 54 H -0.20 0.15 0.06 -0.55 8.43 7.90 3h4tA1 GLY 54 HA2 -0.04 0.02 0.29 -0.51 4.01 3.76 3h4tA1 GLY 54 HA3 0.03 0.05 0.30 -0.51 4.01 3.88 3h4tA1 ARG 55 H 0.07 0.06 0.14 -0.55 8.46 8.18 3h4tA1 ARG 55 HA -0.00 0.08 0.49 -0.75 4.34 4.15 3h4tA1 ARG 55 HB2 0.05 -0.10 0.05 -0.04 1.90 1.86 3h4tA1 ARG 55 HB3 0.02 0.14 0.04 -0.04 1.80 1.96 3h4tA1 ARG 55 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 3h4tA1 ARG 55 HG3 0.03 -0.10 0.02 -0.04 1.67 1.58 3h4tA1 ARG 55 HD2 0.05 -0.10 -0.14 -0.04 3.22 2.99 3h4tA1 ARG 55 HD3 0.03 0.39 -0.11 -0.04 3.22 3.49 3h4tA1 ALA 56 H -0.03 0.16 0.12 -0.55 8.40 8.10 3h4tA1 ALA 56 HA -0.05 -0.08 0.59 -0.75 4.34 4.04 3h4tA1 ALA 56 HB3 -0.13 0.02 -0.03 -0.04 1.41 1.23 3h4tA1 VAL 57 H -0.04 0.02 0.19 -0.55 8.24 7.86 3h4tA1 VAL 57 HA 0.10 0.13 0.56 -0.75 4.13 4.17 3h4tA1 VAL 57 HB 0.32 -0.05 0.11 -0.04 2.12 2.45 3h4tA1 VAL 57 HG13 0.40 -0.04 -0.22 -0.04 0.97 1.07 3h4tA1 VAL 57 HG23 0.23 0.04 0.06 -0.04 0.95 1.24 3h4tA1 ARG 58 H -0.40 0.01 0.00 -0.55 8.46 7.51 3h4tA1 ARG 58 HA -0.41 0.09 0.59 -0.75 4.34 3.86 3h4tA1 ARG 58 HB2 -2.38 -0.03 0.13 -0.04 1.90 -0.43 3h4tA1 ARG 58 HB3 -0.79 0.01 0.12 -0.04 1.80 1.10 3h4tA1 ARG 58 HG2 -0.52 -0.16 -0.13 -0.04 1.67 0.82 3h4tA1 ARG 58 HG3 -0.88 0.06 0.11 -0.04 1.67 0.91 3h4tA1 ARG 58 HD2 -0.68 0.11 0.02 -0.04 3.22 2.63 3h4tA1 ARG 58 HD3 -2.18 -0.06 0.03 -0.04 3.22 0.97 3h4tA1 ALA 59 H -0.05 0.17 0.20 -0.55 8.40 8.17 3h4tA1 ALA 59 HA -0.05 0.15 0.29 -0.75 4.34 3.98 3h4tA1 ALA 59 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 3h4tA1 GLY 60 H -0.15 0.04 -0.15 -0.55 8.43 7.62 3h4tA1 GLY 60 HA2 -0.08 0.13 0.33 -0.51 4.01 3.88 3h4tA1 GLY 60 HA3 -0.12 0.01 0.26 -0.51 4.01 3.65 3h4tA1 ALA 61 H -0.23 0.23 -0.54 -0.55 8.40 7.32 3h4tA1 ALA 61 HA -0.14 0.14 0.68 -0.75 4.34 4.27 3h4tA1 ALA 61 HB3 -0.24 -0.02 0.05 -0.04 1.41 1.15 3h4tA1 ARG 62 H -0.10 0.39 -0.23 -0.55 8.46 7.97 3h4tA1 ARG 62 HA -0.06 0.04 0.76 -0.75 4.34 4.32 3h4tA1 ARG 62 HB2 -0.04 0.16 0.06 -0.04 1.90 2.04 3h4tA1 ARG 62 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 3h4tA1 ARG 62 HG2 -0.05 -0.18 -0.05 -0.04 1.67 1.34 3h4tA1 ARG 62 HG3 -0.07 0.03 -0.21 -0.04 1.67 1.37 3h4tA1 ARG 62 HD2 -0.01 -0.02 -0.20 -0.04 3.22 2.95 3h4tA1 ARG 62 HD3 -0.00 0.12 -0.09 -0.04 3.22 3.19 3h4tA1 GLU 63 H -0.03 0.02 0.12 -0.55 8.60 8.17 3h4tA1 GLU 63 HA -0.03 0.14 0.54 -0.75 4.29 4.18 3h4tA1 GLU 63 HB2 -0.02 -0.08 0.07 -0.04 2.09 2.02 3h4tA1 GLU 63 HB3 -0.02 0.09 0.08 -0.04 1.99 2.11 3h4tA1 GLU 63 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.29 3h4tA1 GLU 63 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3h4tA1 PRO 64 HA -0.01 0.04 0.50 -0.51 4.44 4.46 3h4tA1 PRO 64 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 3h4tA1 PRO 64 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3h4tA1 PRO 64 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 3h4tA1 PRO 64 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3h4tA1 PRO 64 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 3h4tA1 PRO 64 HD3 -0.02 0.18 0.22 -0.04 3.65 3.98 3h4tA1 GLY 65 H -0.01 0.14 0.15 -0.55 8.43 8.17 3h4tA1 GLY 65 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 3h4tA1 GLY 65 HA3 0.00 0.08 0.41 -0.51 4.01 4.00 3h4tA1 GLU 66 H -0.01 0.47 -0.58 -0.55 8.60 7.94 3h4tA1 GLU 66 HA 0.00 -0.01 0.46 -0.75 4.29 3.99 3h4tA1 GLU 66 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 3h4tA1 GLU 66 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 3h4tA1 GLU 66 HG2 0.00 0.20 -0.17 -0.04 2.34 2.34 3h4tA1 GLU 66 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 3h4tA1 LEU 67 H 0.01 0.06 0.18 -0.55 8.37 8.08 3h4tA1 LEU 67 HA 0.02 0.09 0.38 -0.75 4.35 4.08 3h4tA1 LEU 67 HB2 0.02 -0.03 0.09 -0.04 1.64 1.69 3h4tA1 LEU 67 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 3h4tA1 LEU 67 HG 0.02 0.11 0.10 -0.04 1.64 1.82 3h4tA1 LEU 67 HD13 0.03 -0.03 0.00 -0.04 0.93 0.88 3h4tA1 LEU 67 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 3h4tA1 PRO 68 HA 0.04 0.30 0.53 -0.51 4.44 4.80 3h4tA1 PRO 68 HB2 0.07 -0.17 0.05 -0.04 2.28 2.19 3h4tA1 PRO 68 HB3 0.06 0.14 0.13 -0.04 2.02 2.30 3h4tA1 PRO 68 HG2 0.05 -0.13 0.03 -0.04 2.03 1.93 3h4tA1 PRO 68 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 3h4tA1 PRO 68 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 3h4tA1 PRO 68 HD3 0.03 0.23 0.18 -0.04 3.65 4.05 3h4tA1 PRO 69 HA 0.07 0.11 0.40 -0.51 4.44 4.51 3h4tA1 PRO 69 HB2 0.12 -0.01 -0.04 -0.04 2.28 2.31 3h4tA1 PRO 69 HB3 0.13 0.02 0.11 -0.04 2.02 2.24 3h4tA1 PRO 69 HG2 0.11 -0.09 0.01 -0.04 2.03 2.02 3h4tA1 PRO 69 HG3 0.12 0.20 -0.10 -0.04 2.03 2.21 3h4tA1 PRO 69 HD2 0.08 0.07 0.19 -0.04 3.68 3.97 3h4tA1 PRO 69 HD3 0.06 0.32 -0.05 -0.04 3.65 3.94 3h4tA1 GLY 70 H 0.06 0.08 -0.34 -0.55 8.43 7.68 3h4tA1 GLY 70 HA2 0.02 0.11 0.49 -0.51 4.01 4.12 3h4tA1 GLY 70 HA3 0.04 -0.03 0.25 -0.51 4.01 3.76 3h4tA1 ALA 71 H 0.04 0.48 -0.42 -0.55 8.40 7.95 3h4tA1 ALA 71 HA 0.04 0.04 0.49 -0.75 4.34 4.15 3h4tA1 ALA 71 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 3h4tA1 ALA 72 H 0.05 0.17 0.22 -0.55 8.40 8.28 3h4tA1 ALA 72 HA 0.07 0.10 0.38 -0.75 4.34 4.14 3h4tA1 ALA 72 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 3h4tA1 GLU 73 H 0.04 0.05 -0.23 -0.55 8.60 7.92 3h4tA1 GLU 73 HA 0.04 0.10 0.32 -0.75 4.29 4.01 3h4tA1 GLU 73 HB2 0.03 -0.01 0.02 -0.04 2.09 2.08 3h4tA1 GLU 73 HB3 0.03 0.06 0.05 -0.04 1.99 2.09 3h4tA1 GLU 73 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 3h4tA1 GLU 73 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 3h4tA1 VAL 74 H 0.04 0.39 -0.43 -0.55 8.24 7.70 3h4tA1 VAL 74 HA 0.04 0.20 0.91 -0.75 4.13 4.53 3h4tA1 VAL 74 HB 0.04 -0.06 0.13 -0.04 2.12 2.19 3h4tA1 VAL 74 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 3h4tA1 VAL 74 HG23 0.04 0.03 -0.11 -0.04 0.95 0.88 3h4tA1 VAL 75 H 0.06 0.47 -0.17 -0.55 8.24 8.05 3h4tA1 VAL 75 HA 0.01 0.05 0.24 -0.75 4.13 3.68 3h4tA1 VAL 75 HB 0.06 0.08 0.12 -0.04 2.12 2.33 3h4tA1 VAL 75 HG13 0.16 0.04 0.01 -0.04 0.97 1.14 3h4tA1 VAL 75 HG23 -0.11 -0.02 -0.00 -0.04 0.95 0.77 3h4tA1 THR 76 H 0.08 0.19 -0.16 -0.55 8.28 7.84 3h4tA1 THR 76 HA 0.12 0.05 0.47 -0.75 4.39 4.27 3h4tA1 THR 76 HB 0.07 0.01 0.07 -0.04 4.32 4.44 3h4tA1 THR 76 HG23 0.09 0.01 -0.04 -0.04 1.22 1.24 3h4tA1 GLU 77 H 0.07 0.15 -0.21 -0.55 8.60 8.06 3h4tA1 GLU 77 HA 0.07 0.07 0.46 -0.75 4.29 4.14 3h4tA1 GLU 77 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 3h4tA1 GLU 77 HB3 0.06 0.17 0.17 -0.04 1.99 2.34 3h4tA1 GLU 77 HG2 0.05 -0.04 -0.22 -0.04 2.34 2.10 3h4tA1 GLU 77 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 3h4tA1 VAL 78 H 0.07 0.49 -0.12 -0.55 8.24 8.13 3h4tA1 VAL 78 HA 0.18 -0.02 0.39 -0.75 4.13 3.93 3h4tA1 VAL 78 HB 0.03 0.10 0.14 -0.04 2.12 2.34 3h4tA1 VAL 78 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.87 3h4tA1 VAL 78 HG23 0.08 0.11 0.03 -0.04 0.95 1.13 3h4tA1 VAL 79 H 0.07 0.60 -0.08 -0.55 8.24 8.29 3h4tA1 VAL 79 HA 0.12 0.02 0.33 -0.75 4.13 3.85 3h4tA1 VAL 79 HB 0.12 0.08 0.12 -0.04 2.12 2.40 3h4tA1 VAL 79 HG13 0.22 -0.01 -0.24 -0.04 0.97 0.90 3h4tA1 VAL 79 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 3h4tA1 ALA 80 H 0.06 0.47 -0.20 -0.55 8.40 8.19 3h4tA1 ALA 80 HA -0.52 0.05 0.37 -0.75 4.34 3.48 3h4tA1 ALA 80 HB3 0.14 0.02 0.10 -0.04 1.41 1.62 3h4tA1 GLU 81 H 0.08 0.55 -0.17 -0.55 8.60 8.51 3h4tA1 GLU 81 HA -0.02 0.03 0.41 -0.75 4.29 3.97 3h4tA1 GLU 81 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 3h4tA1 GLU 81 HB3 0.07 0.10 0.20 -0.04 1.99 2.32 3h4tA1 GLU 81 HG2 -0.14 -0.13 0.01 -0.04 2.34 2.03 3h4tA1 GLU 81 HG3 -0.39 0.05 -0.29 -0.04 2.34 1.66 3h4tA1 TRP 82 H 0.31 0.55 -0.08 -0.55 7.97 8.21 3h4tA1 TRP 82 HA -0.05 -0.00 0.49 -0.75 4.62 4.30 3h4tA1 TRP 82 HB2 -0.10 0.09 0.14 -0.04 3.23 3.32 3h4tA1 TRP 82 HB3 -0.16 0.02 0.00 -0.04 3.23 3.05 3h4tA1 TRP 82 HD1 -0.03 0.32 0.02 -0.04 7.22 7.48 3h4tA1 TRP 82 HE1 -0.01 -0.07 -0.11 -0.04 10.20 9.97 3h4tA1 TRP 82 HE3 -0.06 0.04 -0.06 -0.04 7.59 7.47 3h4tA1 TRP 82 HZ2 0.02 -0.03 -0.11 -0.04 7.44 7.28 3h4tA1 TRP 82 HZ3 -0.01 0.05 -0.07 -0.04 7.13 7.05 3h4tA1 TRP 82 HH2 0.02 0.20 -0.16 -0.04 7.19 7.21 3h4tA1 PHE 83 H 0.22 0.54 -0.09 -0.55 8.34 8.46 3h4tA1 PHE 83 HA 0.06 0.05 0.44 -0.75 4.62 4.42 3h4tA1 PHE 83 HB2 -0.31 0.06 0.12 -0.04 3.15 2.98 3h4tA1 PHE 83 HB3 0.02 0.01 -0.01 -0.04 3.06 3.05 3h4tA1 PHE 83 HD2 -0.06 0.12 -0.01 -0.04 7.28 7.29 3h4tA1 PHE 83 HE2 0.06 -0.03 -0.08 -0.04 7.38 7.29 3h4tA1 PHE 83 HZ 0.08 0.00 -0.04 -0.04 7.32 7.32 3h4tA1 ASP 84 H 0.07 0.28 -0.42 -0.55 8.40 7.79 3h4tA1 ASP 84 HA 0.08 0.08 0.59 -0.75 4.63 4.62 3h4tA1 ASP 84 HB2 0.05 0.02 0.09 -0.04 2.71 2.84 3h4tA1 ASP 84 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 3h4tA1 LYS 85 H -0.08 0.37 -0.00 -0.55 8.42 8.16 3h4tA1 LYS 85 HA -0.06 0.12 0.53 -0.75 4.32 4.15 3h4tA1 LYS 85 HB2 -0.31 -0.01 0.07 -0.04 1.87 1.59 3h4tA1 LYS 85 HB3 -0.18 0.00 0.02 -0.04 1.79 1.58 3h4tA1 LYS 85 HG2 -0.14 0.07 0.07 -0.04 1.46 1.41 3h4tA1 LYS 85 HG3 -0.22 -0.09 0.07 -0.04 1.46 1.18 3h4tA1 LYS 85 HD2 -0.09 0.03 0.02 -0.04 1.69 1.60 3h4tA1 LYS 85 HD3 -0.07 0.05 -0.13 -0.04 1.68 1.49 3h4tA1 LYS 85 HE2 -0.09 -0.02 0.03 -0.04 2.99 2.86 3h4tA1 LYS 85 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 3h4tA1 VAL 86 H -0.04 0.48 0.02 -0.55 8.24 8.15 3h4tA1 VAL 86 HA -0.02 0.02 0.45 -0.75 4.13 3.82 3h4tA1 VAL 86 HB 0.02 0.18 0.04 -0.04 2.12 2.31 3h4tA1 VAL 86 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 3h4tA1 VAL 86 HG23 0.19 -0.03 -0.00 -0.04 0.95 1.06 3h4tA1 PRO 87 HA 0.03 0.05 0.27 -0.51 4.44 4.29 3h4tA1 PRO 87 HB2 0.03 0.00 0.00 -0.04 2.28 2.27 3h4tA1 PRO 87 HB3 0.05 0.03 0.03 -0.04 2.02 2.08 3h4tA1 PRO 87 HG2 0.08 0.14 0.05 -0.04 2.03 2.26 3h4tA1 PRO 87 HG3 0.09 0.00 0.04 -0.04 2.03 2.12 3h4tA1 PRO 87 HD2 0.02 0.17 -0.66 -0.04 3.68 3.17 3h4tA1 PRO 87 HD3 0.04 0.09 -0.10 -0.04 3.65 3.63 3h4tA1 ALA 88 H 0.00 0.22 -0.29 -0.55 8.40 7.79 3h4tA1 ALA 88 HA 0.01 0.05 0.40 -0.75 4.34 4.04 3h4tA1 ALA 88 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3h4tA1 ALA 89 H -0.00 0.24 -0.25 -0.55 8.40 7.84 3h4tA1 ALA 89 HA 0.00 0.09 0.46 -0.75 4.34 4.14 3h4tA1 ALA 89 HB3 -0.00 -0.02 -0.00 -0.04 1.41 1.35 3h4tA1 ILE 90 H 0.02 0.51 -0.11 -0.55 8.25 8.12 3h4tA1 ILE 90 HA 0.03 0.06 0.37 -0.75 4.18 3.89 3h4tA1 ILE 90 HB 0.04 -0.08 -0.08 -0.04 1.89 1.73 3h4tA1 ILE 90 HG12 0.03 0.04 -0.09 -0.04 1.49 1.44 3h4tA1 ILE 90 HG13 0.04 -0.03 -0.08 -0.04 1.21 1.10 3h4tA1 ILE 90 HG23 0.03 0.01 -0.19 -0.04 0.93 0.73 3h4tA1 ILE 90 HD13 0.04 -0.01 -0.25 -0.04 0.88 0.61 3h4tA1 GLU 91 H 0.02 0.25 -0.39 -0.55 8.60 7.93 3h4tA1 GLU 91 HA 0.02 -0.05 0.41 -0.75 4.29 3.92 3h4tA1 GLU 91 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 3h4tA1 GLU 91 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 3h4tA1 GLU 91 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 3h4tA1 GLU 91 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 3h4tA1 GLY 92 H 0.02 0.09 0.19 -0.55 8.43 8.18 3h4tA1 GLY 92 HA2 0.01 -0.06 0.32 -0.51 4.01 3.78 3h4tA1 GLY 92 HA3 0.01 0.03 0.44 -0.51 4.01 3.99 3h4tA1 CYS 93 H 0.02 0.40 -0.23 -0.55 8.50 8.14 3h4tA1 CYS 93 HA 0.01 0.29 0.75 -0.75 4.58 4.87 3h4tA1 CYS 93 HB2 0.02 0.11 0.02 -0.04 2.97 3.08 3h4tA1 CYS 93 HB3 0.02 -0.11 -0.06 -0.04 2.97 2.79 3h4tA1 ASP 94 H 0.02 0.76 0.36 -0.55 8.40 8.99 3h4tA1 ASP 94 HA 0.02 0.15 0.77 -0.75 4.63 4.82 3h4tA1 ASP 94 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 3h4tA1 ASP 94 HB3 0.02 -0.06 0.14 -0.04 2.70 2.75 3h4tA1 ALA 95 H 0.02 0.21 0.21 -0.55 8.40 8.29 3h4tA1 ALA 95 HA 0.03 0.26 0.45 -0.75 4.34 4.32 3h4tA1 ALA 95 HB3 0.03 0.00 -0.02 -0.04 1.41 1.37 3h4tA1 VAL 96 H 0.00 0.64 0.30 -0.55 8.24 8.63 3h4tA1 VAL 96 HA 0.02 0.35 1.01 -0.75 4.13 4.75 3h4tA1 VAL 96 HB 0.14 -0.07 0.05 -0.04 2.12 2.20 3h4tA1 VAL 96 HG13 0.09 -0.03 -0.20 -0.04 0.97 0.79 3h4tA1 VAL 96 HG23 0.06 0.02 -0.26 -0.04 0.95 0.73 3h4tA1 VAL 97 H -0.02 0.65 0.42 -0.55 8.24 8.74 3h4tA1 VAL 97 HA -0.28 0.30 1.05 -0.75 4.13 4.44 3h4tA1 VAL 97 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 3h4tA1 VAL 97 HG13 0.22 -0.02 -0.13 -0.04 0.97 0.99 3h4tA1 VAL 97 HG23 0.06 0.01 -0.18 -0.04 0.95 0.79 3h4tA1 THR 98 H -0.32 0.63 0.44 -0.55 8.28 8.48 3h4tA1 THR 98 HA -0.07 0.37 1.12 -0.75 4.39 5.05 3h4tA1 THR 98 HB -0.09 0.03 0.02 -0.04 4.32 4.23 3h4tA1 THR 98 HG23 0.04 -0.04 -0.15 -0.04 1.22 1.03 3h4tA1 THR 99 H -0.15 0.48 0.44 -0.55 8.28 8.50 3h4tA1 THR 99 HA -1.10 0.17 0.42 -0.75 4.39 3.12 3h4tA1 THR 99 HB -0.36 0.05 0.11 -0.04 4.32 4.07 3h4tA1 THR 99 HG23 -0.14 -0.05 -0.01 -0.04 1.22 0.98 3h4tA1 GLY 100 H -0.22 0.16 0.20 -0.55 8.43 8.02 3h4tA1 GLY 100 HA2 -0.04 -0.07 0.37 -0.51 4.01 3.76 3h4tA1 GLY 100 HA3 -0.06 0.02 0.44 -0.51 4.01 3.90 3h4tA1 LEU 101 H -0.05 0.54 0.39 -0.55 8.37 8.70 3h4tA1 LEU 101 HA -0.03 -0.06 0.30 -0.75 4.35 3.81 3h4tA1 LEU 101 HB2 -0.04 0.06 0.16 -0.04 1.64 1.78 3h4tA1 LEU 101 HB3 -0.18 -0.01 0.18 -0.04 1.64 1.58 3h4tA1 LEU 101 HG -0.19 -0.13 -0.19 -0.04 1.64 1.09 3h4tA1 LEU 101 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 3h4tA1 LEU 101 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.70 3h4tA1 LEU 102 H -0.01 0.08 0.16 -0.55 8.37 8.06 3h4tA1 LEU 102 HA -0.04 0.18 0.32 -0.75 4.35 4.05 3h4tA1 LEU 102 HB2 0.19 0.04 0.12 -0.04 1.64 1.94 3h4tA1 LEU 102 HB3 0.16 -0.02 0.12 -0.04 1.64 1.86 3h4tA1 LEU 102 HG 0.34 -0.02 -0.27 -0.04 1.64 1.64 3h4tA1 LEU 102 HD13 0.12 0.06 0.03 -0.04 0.93 1.11 3h4tA1 LEU 102 HD23 0.35 -0.02 -0.13 -0.04 0.89 1.05 3h4tA1 PRO 103 HA -0.47 0.09 0.45 -0.51 4.44 4.00 3h4tA1 PRO 103 HB2 -0.46 0.08 -0.08 -0.04 2.28 1.78 3h4tA1 PRO 103 HB3 -1.62 0.03 0.06 -0.04 2.02 0.46 3h4tA1 PRO 103 HG2 -0.33 0.03 -0.02 -0.04 2.03 1.66 3h4tA1 PRO 103 HG3 -0.52 0.08 0.02 -0.04 2.03 1.57 3h4tA1 PRO 103 HD2 -0.21 -0.05 0.04 -0.04 3.68 3.42 3h4tA1 PRO 103 HD3 -0.47 0.12 0.09 -0.04 3.65 3.35 3h4tA1 ALA 104 H -0.42 0.10 -0.37 -0.55 8.40 7.16 3h4tA1 ALA 104 HA -0.75 0.09 0.45 -0.75 4.34 3.37 3h4tA1 ALA 104 HB3 -1.54 0.04 -0.03 -0.04 1.41 -0.16 3h4tA1 ALA 105 H -0.29 0.46 -0.12 -0.55 8.40 7.90 3h4tA1 ALA 105 HA -0.13 0.04 0.26 -0.75 4.34 3.75 3h4tA1 ALA 105 HB3 0.01 0.04 -0.06 -0.04 1.41 1.36 3h4tA1 VAL 106 H -0.09 0.51 -0.19 -0.55 8.24 7.92 3h4tA1 VAL 106 HA -0.01 0.08 0.35 -0.75 4.13 3.79 3h4tA1 VAL 106 HB 0.14 0.05 0.05 -0.04 2.12 2.31 3h4tA1 VAL 106 HG13 0.26 -0.01 -0.18 -0.04 0.97 1.00 3h4tA1 VAL 106 HG23 0.22 -0.02 -0.03 -0.04 0.95 1.08 3h4tA1 ALA 107 H -0.13 0.35 -0.29 -0.55 8.40 7.78 3h4tA1 ALA 107 HA -0.39 0.04 0.48 -0.75 4.34 3.72 3h4tA1 ALA 107 HB3 -0.38 0.03 0.07 -0.04 1.41 1.09 3h4tA1 VAL 108 H -0.19 0.49 -0.18 -0.55 8.24 7.81 3h4tA1 VAL 108 HA -0.07 0.03 0.29 -0.75 4.13 3.63 3h4tA1 VAL 108 HB -0.02 0.09 0.07 -0.04 2.12 2.21 3h4tA1 VAL 108 HG13 0.13 0.00 -0.22 -0.04 0.97 0.83 3h4tA1 VAL 108 HG23 0.07 0.02 -0.07 -0.04 0.95 0.93 3h4tA1 ARG 109 H -0.34 0.64 -0.11 -0.55 8.46 8.10 3h4tA1 ARG 109 HA -0.60 0.04 0.34 -0.75 4.34 3.37 3h4tA1 ARG 109 HB2 -1.90 0.04 0.01 -0.04 1.90 0.01 3h4tA1 ARG 109 HB3 -0.72 -0.02 -0.01 -0.04 1.80 1.01 3h4tA1 ARG 109 HG2 -0.59 -0.03 -0.20 -0.04 1.67 0.81 3h4tA1 ARG 109 HG3 -0.87 -0.01 0.01 -0.04 1.67 0.76 3h4tA1 ARG 109 HD2 -0.94 0.09 -0.04 -0.04 3.22 2.29 3h4tA1 ARG 109 HD3 -2.15 -0.08 -0.11 -0.04 3.22 0.84 3h4tA1 SER 110 H -0.02 0.47 -0.39 -0.55 8.46 7.97 3h4tA1 SER 110 HA 0.19 -0.01 0.37 -0.75 4.49 4.28 3h4tA1 SER 110 HB2 0.10 0.17 0.14 -0.04 3.95 4.33 3h4tA1 SER 110 HB3 0.31 -0.04 -0.02 -0.04 3.93 4.14 3h4tA1 MET 111 H -0.08 0.45 -0.19 -0.55 8.47 8.10 3h4tA1 MET 111 HA 0.07 0.04 0.48 -0.75 4.52 4.36 3h4tA1 MET 111 HB2 -0.05 0.06 0.06 -0.04 2.15 2.19 3h4tA1 MET 111 HB3 0.02 -0.01 -0.06 -0.04 2.03 1.94 3h4tA1 MET 111 HG2 0.10 0.01 -0.01 -0.04 2.63 2.68 3h4tA1 MET 111 HG3 -0.05 -0.01 -0.04 -0.04 2.56 2.41 3h4tA1 MET 111 HE3 -0.44 0.02 -0.33 -0.04 2.10 1.30 3h4tA1 ALA 112 H -0.02 0.50 -0.17 -0.55 8.40 8.16 3h4tA1 ALA 112 HA 0.03 0.04 0.42 -0.75 4.34 4.08 3h4tA1 ALA 112 HB3 0.03 0.06 -0.03 -0.04 1.41 1.43 3h4tA1 GLU 113 H 0.01 0.64 -0.15 -0.55 8.60 8.56 3h4tA1 GLU 113 HA 0.04 0.01 0.38 -0.75 4.29 3.97 3h4tA1 GLU 113 HB2 0.09 -0.02 0.07 -0.04 2.09 2.20 3h4tA1 GLU 113 HB3 0.10 0.14 0.17 -0.04 1.99 2.36 3h4tA1 GLU 113 HG2 0.07 0.04 -0.19 -0.04 2.34 2.22 3h4tA1 GLU 113 HG3 0.08 -0.05 0.01 -0.04 2.34 2.33 3h4tA1 LYS 114 H 0.06 0.51 -0.13 -0.55 8.42 8.30 3h4tA1 LYS 114 HA 0.05 -0.00 0.41 -0.75 4.32 4.02 3h4tA1 LYS 114 HB2 0.08 -0.04 0.10 -0.04 1.87 1.97 3h4tA1 LYS 114 HB3 0.07 0.10 0.17 -0.04 1.79 2.09 3h4tA1 LYS 114 HG2 0.07 -0.07 -0.01 -0.04 1.46 1.41 3h4tA1 LYS 114 HG3 0.05 0.01 -0.31 -0.04 1.46 1.17 3h4tA1 LYS 114 HD2 0.04 -0.05 0.07 -0.04 1.69 1.71 3h4tA1 LYS 114 HD3 0.06 0.12 0.07 -0.04 1.68 1.89 3h4tA1 LYS 114 HE2 0.05 -0.07 0.05 -0.04 2.99 2.98 3h4tA1 LYS 114 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 3h4tA1 LEU 115 H 0.04 0.39 -0.28 -0.55 8.37 7.98 3h4tA1 LEU 115 HA 0.03 0.03 0.51 -0.75 4.35 4.16 3h4tA1 LEU 115 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 3h4tA1 LEU 115 HB3 0.03 0.01 0.02 -0.04 1.64 1.65 3h4tA1 LEU 115 HG 0.04 0.01 -0.03 -0.04 1.64 1.63 3h4tA1 LEU 115 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 3h4tA1 LEU 115 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 3h4tA1 GLY 116 H 0.04 0.28 -0.45 -0.55 8.43 7.75 3h4tA1 GLY 116 HA2 0.03 -0.03 0.28 -0.51 4.01 3.79 3h4tA1 GLY 116 HA3 0.03 -0.02 0.48 -0.51 4.01 3.98 3h4tA1 ILE 117 H 0.03 0.42 -0.05 -0.55 8.25 8.11 3h4tA1 ILE 117 HA 0.03 0.26 0.92 -0.75 4.18 4.64 3h4tA1 ILE 117 HB 0.03 0.11 -0.33 -0.04 1.89 1.65 3h4tA1 ILE 117 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.41 3h4tA1 ILE 117 HG13 0.05 -0.10 -0.27 -0.04 1.21 0.85 3h4tA1 ILE 117 HG23 0.03 0.09 -0.17 -0.04 0.93 0.84 3h4tA1 ILE 117 HD13 0.04 0.00 -0.32 -0.04 0.88 0.56 3h4tA1 PRO 118 HA 0.03 -0.02 0.48 -0.51 4.44 4.43 3h4tA1 PRO 118 HB2 0.01 -0.06 -0.05 -0.04 2.28 2.14 3h4tA1 PRO 118 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3h4tA1 PRO 118 HG2 0.03 -0.01 0.14 -0.04 2.03 2.15 3h4tA1 PRO 118 HG3 0.03 0.17 -0.03 -0.04 2.03 2.16 3h4tA1 PRO 118 HD2 0.03 0.44 0.31 -0.04 3.68 4.42 3h4tA1 PRO 118 HD3 0.03 0.17 0.20 -0.04 3.65 4.00 3h4tA1 TYR 119 H 0.08 0.17 0.22 -0.55 8.29 8.20 3h4tA1 TYR 119 HA -0.10 0.23 0.89 -0.75 4.56 4.82 3h4tA1 TYR 119 HB2 -0.09 0.05 -0.02 -0.04 3.06 2.96 3h4tA1 TYR 119 HB3 -0.13 -0.03 0.11 -0.04 2.98 2.90 3h4tA1 TYR 119 HD2 -0.14 -0.01 -0.20 -0.04 7.15 6.76 3h4tA1 TYR 119 HE2 -0.15 0.02 -0.17 -0.04 6.85 6.50 3h4tA1 ARG 120 H -0.61 0.65 0.32 -0.55 8.46 8.28 3h4tA1 ARG 120 HA -0.63 0.13 0.92 -0.75 4.34 4.01 3h4tA1 ARG 120 HB2 -0.87 -0.02 0.15 -0.04 1.90 1.11 3h4tA1 ARG 120 HB3 -1.76 -0.03 0.04 -0.04 1.80 0.02 3h4tA1 ARG 120 HG2 -0.34 -0.01 -0.46 -0.04 1.67 0.81 3h4tA1 ARG 120 HG3 -0.59 -0.02 -0.11 -0.04 1.67 0.91 3h4tA1 ARG 120 HD2 -0.82 -0.04 0.03 -0.04 3.22 2.34 3h4tA1 ARG 120 HD3 -0.40 0.13 0.10 -0.04 3.22 3.01 3h4tA1 TYR 121 H -0.44 0.20 0.15 -0.55 8.29 7.65 3h4tA1 TYR 121 HA -0.47 0.27 1.07 -0.75 4.56 4.67 3h4tA1 TYR 121 HB2 -0.29 0.14 0.04 -0.04 3.06 2.90 3h4tA1 TYR 121 HB3 -0.28 0.15 0.10 -0.04 2.98 2.91 3h4tA1 TYR 121 HD2 -0.27 0.00 -0.14 -0.04 7.15 6.70 3h4tA1 TYR 121 HE2 -0.60 -0.06 -0.20 -0.04 6.85 5.95 3h4tA1 THR 122 H -0.93 0.54 0.43 -0.55 8.28 7.77 3h4tA1 THR 122 HA -0.12 0.22 1.02 -0.75 4.39 4.76 3h4tA1 THR 122 HB -0.34 -0.05 0.03 -0.04 4.32 3.92 3h4tA1 THR 122 HG23 -0.60 -0.01 -0.18 -0.04 1.22 0.39 3h4tA1 VAL 123 H -0.08 0.81 0.29 -0.55 8.24 8.71 3h4tA1 VAL 123 HA -0.14 0.12 0.96 -0.75 4.13 4.32 3h4tA1 VAL 123 HB 0.14 -0.20 0.06 -0.04 2.12 2.09 3h4tA1 VAL 123 HG13 0.22 0.06 -0.15 -0.04 0.97 1.06 3h4tA1 VAL 123 HG23 0.06 0.04 -0.21 -0.04 0.95 0.80 3h4tA1 LEU 124 H 0.02 0.05 0.13 -0.55 8.37 8.03 3h4tA1 LEU 124 HA -0.17 0.31 0.60 -0.75 4.35 4.34 3h4tA1 LEU 124 HB2 -0.02 -0.11 0.02 -0.04 1.64 1.49 3h4tA1 LEU 124 HB3 -0.10 -0.01 0.09 -0.04 1.64 1.58 3h4tA1 LEU 124 HG -0.18 -0.03 -0.18 -0.04 1.64 1.21 3h4tA1 LEU 124 HD13 -0.10 0.00 0.01 -0.04 0.93 0.80 3h4tA1 LEU 124 HD23 -0.33 0.04 -0.14 -0.04 0.89 0.42 3h4tA1 SER 125 H -0.01 0.15 0.01 -0.55 8.46 8.06 3h4tA1 SER 125 HA -0.03 0.28 0.50 -0.75 4.49 4.50 3h4tA1 SER 125 HB2 -0.47 0.00 0.01 -0.04 3.95 3.45 3h4tA1 SER 125 HB3 -0.30 0.00 0.05 -0.04 3.93 3.64 3h4tA1 PRO 126 HA -0.06 0.10 0.25 -0.51 4.44 4.22 3h4tA1 PRO 126 HB2 -0.11 0.05 -0.06 -0.04 2.28 2.12 3h4tA1 PRO 126 HB3 -0.05 0.12 -0.03 -0.04 2.02 2.01 3h4tA1 PRO 126 HG2 -0.43 -0.04 0.02 -0.04 2.03 1.55 3h4tA1 PRO 126 HG3 -0.06 0.26 -0.13 -0.04 2.03 2.05 3h4tA1 PRO 126 HD2 -0.30 0.05 0.14 -0.04 3.68 3.54 3h4tA1 PRO 126 HD3 -0.06 0.24 0.02 -0.04 3.65 3.80 3h4tA1 ASP 127 H -0.43 0.09 -0.23 -0.55 8.40 7.28 3h4tA1 ASP 127 HA -0.11 0.16 0.35 -0.75 4.63 4.28 3h4tA1 ASP 127 HB2 -0.42 -0.10 0.00 -0.04 2.71 2.15 3h4tA1 ASP 127 HB3 -0.11 0.02 0.02 -0.04 2.70 2.59 3h4tA1 HIS 128 H -0.13 0.33 -0.51 -0.55 8.41 7.56 3h4tA1 HIS 128 HA 0.06 0.13 0.61 -0.75 4.63 4.67 3h4tA1 HIS 128 HB2 0.06 0.05 0.06 -0.04 3.26 3.39 3h4tA1 HIS 128 HB3 0.17 0.01 0.10 -0.04 3.20 3.44 3h4tA1 HIS 128 HD2 0.02 -0.11 0.04 -0.04 6.97 6.88 3h4tA1 HIS 128 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 3h4tA1 LEU 129 H 0.08 0.44 -0.23 -0.55 8.37 8.11 3h4tA1 LEU 129 HA 0.18 0.15 0.44 -0.75 4.35 4.36 3h4tA1 LEU 129 HB2 0.06 0.07 0.09 -0.04 1.64 1.82 3h4tA1 LEU 129 HB3 0.08 -0.11 -0.02 -0.04 1.64 1.55 3h4tA1 LEU 129 HG 0.05 -0.07 -0.01 -0.04 1.64 1.57 3h4tA1 LEU 129 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 3h4tA1 LEU 129 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 3h4tA1 PRO 130 HA 0.22 0.02 0.45 -0.51 4.44 4.62 3h4tA1 PRO 130 HB2 0.08 0.07 0.01 -0.04 2.28 2.39 3h4tA1 PRO 130 HB3 0.12 -0.04 0.04 -0.04 2.02 2.10 3h4tA1 PRO 130 HG2 0.03 0.28 0.01 -0.04 2.03 2.31 3h4tA1 PRO 130 HG3 -0.17 -0.02 0.05 -0.04 2.03 1.84 3h4tA1 PRO 130 HD2 0.14 0.12 0.17 -0.04 3.68 4.07 3h4tA1 PRO 130 HD3 0.28 0.19 0.22 -0.04 3.65 4.30 3h4tA1 SER 131 H 0.08 0.15 -0.27 -0.55 8.46 7.87 3h4tA1 SER 131 HA 0.05 0.11 0.40 -0.75 4.49 4.30 3h4tA1 SER 131 HB2 0.04 -0.00 0.08 -0.04 3.95 4.02 3h4tA1 SER 131 HB3 0.05 0.06 0.06 -0.04 3.93 4.05 3h4tA1 GLU 132 H 0.07 0.39 -0.59 -0.55 8.60 7.93 3h4tA1 GLU 132 HA 0.03 0.12 0.76 -0.75 4.29 4.44 3h4tA1 GLU 132 HB2 0.04 0.17 -0.01 -0.04 2.09 2.26 3h4tA1 GLU 132 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 3h4tA1 GLU 132 HG2 0.03 -0.11 -0.13 -0.04 2.34 2.08 3h4tA1 GLU 132 HG3 -0.01 0.14 -0.06 -0.04 2.34 2.37 3h4tA1 GLN 133 H 0.07 0.43 -0.27 -0.55 8.47 8.15 3h4tA1 GLN 133 HA 0.04 0.07 0.82 -0.75 4.36 4.54 3h4tA1 GLN 133 HB2 0.06 0.09 0.02 -0.04 2.15 2.28 3h4tA1 GLN 133 HB3 0.04 -0.20 0.08 -0.04 2.02 1.91 3h4tA1 GLN 133 HG2 0.16 0.18 0.01 -0.04 2.40 2.70 3h4tA1 GLN 133 HG3 0.27 -0.10 -0.06 -0.04 2.39 2.45 3h4tA1 GLN 133 HE21 0.12 0.31 -0.00 -0.04 6.97 7.36 3h4tA1 GLN 133 HE22 0.13 0.31 -0.39 -0.04 7.69 7.69 3h4tA1 SER 134 H -0.03 0.05 0.14 -0.55 8.46 8.07 3h4tA1 SER 134 HA -0.02 0.24 0.65 -0.75 4.49 4.62 3h4tA1 SER 134 HB2 -0.04 -0.01 0.17 -0.04 3.95 4.03 3h4tA1 SER 134 HB3 -0.03 0.15 0.13 -0.04 3.93 4.14 3h4tA1 GLN 135 H -0.03 0.22 0.16 -0.55 8.47 8.27 3h4tA1 GLN 135 HA -0.04 0.16 0.48 -0.75 4.36 4.20 3h4tA1 GLN 135 HB2 -0.03 0.11 0.15 -0.04 2.15 2.33 3h4tA1 GLN 135 HB3 -0.04 -0.04 0.13 -0.04 2.02 2.03 3h4tA1 GLN 135 HG2 -0.03 0.05 -0.00 -0.04 2.40 2.38 3h4tA1 GLN 135 HG3 -0.05 -0.05 -0.15 -0.04 2.39 2.10 3h4tA1 GLN 135 HE21 -0.04 0.06 -0.00 -0.04 6.97 6.94 3h4tA1 GLN 135 HE22 -0.06 -0.08 0.01 -0.04 7.69 7.52 3h4tA1 ALA 136 H -0.07 0.12 -0.08 -0.55 8.40 7.82 3h4tA1 ALA 136 HA -0.10 0.10 0.41 -0.75 4.34 4.00 3h4tA1 ALA 136 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 3h4tA1 GLU 137 H -0.16 0.05 -0.36 -0.55 8.60 7.59 3h4tA1 GLU 137 HA -0.46 0.06 0.49 -0.75 4.29 3.63 3h4tA1 GLU 137 HB2 -0.19 0.08 0.16 -0.04 2.09 2.09 3h4tA1 GLU 137 HB3 -0.51 0.06 0.02 -0.04 1.99 1.52 3h4tA1 GLU 137 HG2 -0.19 0.04 0.04 -0.04 2.34 2.19 3h4tA1 GLU 137 HG3 -0.14 -0.07 0.03 -0.04 2.34 2.12 3h4tA1 ARG 138 H -0.22 0.57 -0.11 -0.55 8.46 8.15 3h4tA1 ARG 138 HA -0.37 0.01 0.40 -0.75 4.34 3.63 3h4tA1 ARG 138 HB2 -0.05 0.08 0.13 -0.04 1.90 2.03 3h4tA1 ARG 138 HB3 0.05 -0.06 0.00 -0.04 1.80 1.76 3h4tA1 ARG 138 HG2 0.14 -0.06 0.01 -0.04 1.67 1.72 3h4tA1 ARG 138 HG3 -0.00 0.16 -0.04 -0.04 1.67 1.75 3h4tA1 ARG 138 HD2 0.17 -0.06 -0.05 -0.04 3.22 3.24 3h4tA1 ARG 138 HD3 0.13 0.21 -0.06 -0.04 3.22 3.46 3h4tA1 ASP 139 H -0.16 0.66 -0.12 -0.55 8.40 8.23 3h4tA1 ASP 139 HA -0.07 -0.01 0.45 -0.75 4.63 4.25 3h4tA1 ASP 139 HB2 -0.11 0.12 0.17 -0.04 2.71 2.85 3h4tA1 ASP 139 HB3 -0.07 -0.04 0.01 -0.04 2.70 2.56 3h4tA1 MET 140 H -0.27 0.51 -0.22 -0.55 8.47 7.94 3h4tA1 MET 140 HA -0.11 -0.00 0.43 -0.75 4.52 4.08 3h4tA1 MET 140 HB2 -0.20 0.08 0.16 -0.04 2.15 2.16 3h4tA1 MET 140 HB3 -0.44 0.13 0.20 -0.04 2.03 1.89 3h4tA1 MET 140 HG2 -0.08 -0.05 -0.11 -0.04 2.63 2.36 3h4tA1 MET 140 HG3 -0.08 -0.02 0.06 -0.04 2.56 2.48 3h4tA1 MET 140 HE3 -0.12 -0.01 -0.00 -0.04 2.10 1.94 3h4tA1 TYR 141 H -0.53 0.62 -0.05 -0.55 8.29 7.78 3h4tA1 TYR 141 HA -0.15 0.02 0.45 -0.75 4.56 4.13 3h4tA1 TYR 141 HB2 -0.86 0.07 0.12 -0.04 3.06 2.35 3h4tA1 TYR 141 HB3 -0.51 -0.07 0.04 -0.04 2.98 2.41 3h4tA1 TYR 141 HD2 -0.80 -0.03 -0.05 -0.04 7.15 6.23 3h4tA1 TYR 141 HE2 -0.18 0.01 -0.06 -0.04 6.85 6.58 3h4tA1 ASN 142 H -0.03 0.72 -0.08 -0.55 8.53 8.60 3h4tA1 ASN 142 HA 0.13 -0.25 0.52 -0.75 4.76 4.40 3h4tA1 ASN 142 HB2 0.04 0.25 0.23 -0.04 2.88 3.37 3h4tA1 ASN 142 HB3 0.16 -0.07 0.07 -0.04 2.79 2.90 3h4tA1 ASN 142 HD21 0.19 0.01 -0.03 -0.04 7.03 7.15 3h4tA1 ASN 142 HD22 0.04 0.14 -0.13 -0.04 7.74 7.75 3h4tA1 GLN 143 H -0.01 0.69 -0.05 -0.55 8.47 8.55 3h4tA1 GLN 143 HA -0.01 -0.02 0.45 -0.75 4.36 4.03 3h4tA1 GLN 143 HB2 -0.03 0.10 0.18 -0.04 2.15 2.36 3h4tA1 GLN 143 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 3h4tA1 GLN 143 HG2 -0.00 0.07 0.12 -0.04 2.40 2.55 3h4tA1 GLN 143 HG3 -0.02 0.00 0.01 -0.04 2.39 2.33 3h4tA1 GLN 143 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 3h4tA1 GLN 143 HE22 -0.01 0.00 0.01 -0.04 7.69 7.64 3h4tA1 GLY 144 H -0.01 0.62 -0.10 -0.55 8.43 8.39 3h4tA1 GLY 144 HA2 -0.02 0.03 0.44 -0.51 4.01 3.95 3h4tA1 GLY 144 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 3h4tA1 ALA 145 H -0.05 0.57 -0.10 -0.55 8.40 8.28 3h4tA1 ALA 145 HA -0.52 0.03 0.44 -0.75 4.34 3.53 3h4tA1 ALA 145 HB3 -0.12 -0.00 0.06 -0.04 1.41 1.30 3h4tA1 ASP 146 H -0.15 0.63 0.00 -0.55 8.40 8.33 3h4tA1 ASP 146 HA -0.22 -0.01 0.47 -0.75 4.63 4.12 3h4tA1 ASP 146 HB2 -0.08 0.14 0.22 -0.04 2.71 2.96 3h4tA1 ASP 146 HB3 -0.10 0.04 0.09 -0.04 2.70 2.68 3h4tA1 ARG 147 H -0.12 0.56 -0.15 -0.55 8.46 8.20 3h4tA1 ARG 147 HA -0.06 0.04 0.47 -0.75 4.34 4.03 3h4tA1 ARG 147 HB2 -0.05 0.09 0.20 -0.04 1.90 2.10 3h4tA1 ARG 147 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 3h4tA1 ARG 147 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 3h4tA1 ARG 147 HG3 -0.05 -0.01 0.11 -0.04 1.67 1.68 3h4tA1 ARG 147 HD2 -0.03 0.03 -0.12 -0.04 3.22 3.06 3h4tA1 ARG 147 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 3h4tA1 LEU 148 H -0.17 0.48 -0.08 -0.55 8.37 8.06 3h4tA1 LEU 148 HA 0.03 0.08 0.50 -0.75 4.35 4.20 3h4tA1 LEU 148 HB2 0.04 0.03 0.16 -0.04 1.64 1.82 3h4tA1 LEU 148 HB3 0.00 -0.01 0.18 -0.04 1.64 1.78 3h4tA1 LEU 148 HG 0.34 -0.02 -0.11 -0.04 1.64 1.80 3h4tA1 LEU 148 HD13 0.10 -0.00 0.11 -0.04 0.93 1.09 3h4tA1 LEU 148 HD23 0.23 -0.03 0.02 -0.04 0.89 1.07 3h4tA1 PHE 149 H -0.47 0.55 0.05 -0.55 8.34 7.92 3h4tA1 PHE 149 HA 0.04 0.15 0.86 -0.75 4.62 4.91 3h4tA1 PHE 149 HB2 0.06 -0.04 0.14 -0.04 3.15 3.26 3h4tA1 PHE 149 HB3 0.05 0.04 -0.14 -0.04 3.06 2.97 3h4tA1 PHE 149 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.15 3h4tA1 PHE 149 HE2 0.04 0.01 -0.09 -0.04 7.38 7.30 3h4tA1 PHE 149 HZ 0.05 -0.04 -0.12 -0.04 7.32 7.17 3h4tA1 GLY 150 H -0.17 0.43 0.06 -0.55 8.43 8.21 3h4tA1 GLY 150 HA2 -0.02 0.02 0.44 -0.51 4.01 3.94 3h4tA1 GLY 150 HA3 -0.09 0.17 0.48 -0.51 4.01 4.06 3h4tA1 ASP 151 H 0.00 0.20 -0.11 -0.55 8.40 7.95 3h4tA1 ASP 151 HA -0.01 0.11 0.45 -0.75 4.63 4.42 3h4tA1 ASP 151 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 3h4tA1 ASP 151 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 3h4tA1 ALA 152 H 0.09 0.09 -0.26 -0.55 8.40 7.78 3h4tA1 ALA 152 HA 0.08 0.07 0.42 -0.75 4.34 4.15 3h4tA1 ALA 152 HB3 0.17 0.03 0.11 -0.04 1.41 1.68 3h4tA1 VAL 153 H 0.18 0.52 -0.09 -0.55 8.24 8.29 3h4tA1 VAL 153 HA 0.23 0.04 0.38 -0.75 4.13 4.02 3h4tA1 VAL 153 HB 0.15 0.06 0.15 -0.04 2.12 2.43 3h4tA1 VAL 153 HG13 0.17 0.00 -0.18 -0.04 0.97 0.92 3h4tA1 VAL 153 HG23 0.36 0.01 -0.00 -0.04 0.95 1.27 3h4tA1 ASN 154 H 0.02 0.58 -0.12 -0.55 8.53 8.47 3h4tA1 ASN 154 HA -0.03 0.05 0.43 -0.75 4.76 4.45 3h4tA1 ASN 154 HB2 -0.03 0.07 0.20 -0.04 2.88 3.08 3h4tA1 ASN 154 HB3 -0.04 -0.02 0.05 -0.04 2.79 2.73 3h4tA1 ASN 154 HD21 -0.08 0.14 0.07 -0.04 7.03 7.12 3h4tA1 ASN 154 HD22 -0.05 -0.06 -0.02 -0.04 7.74 7.57 3h4tA1 SER 155 H -0.04 0.52 -0.18 -0.55 8.46 8.21 3h4tA1 SER 155 HA -0.12 0.02 0.48 -0.75 4.49 4.12 3h4tA1 SER 155 HB2 -0.15 0.00 0.19 -0.04 3.95 3.94 3h4tA1 SER 155 HB3 -0.24 0.00 0.02 -0.04 3.93 3.68 3h4tA1 HIS 156 H -0.17 0.46 -0.13 -0.55 8.41 8.03 3h4tA1 HIS 156 HA -0.33 0.03 0.50 -0.75 4.63 4.07 3h4tA1 HIS 156 HB2 -1.09 0.08 0.12 -0.04 3.26 2.33 3h4tA1 HIS 156 HB3 -2.14 0.02 -0.00 -0.04 3.20 1.04 3h4tA1 HIS 156 HD2 -0.14 0.05 -0.02 -0.04 6.97 6.82 3h4tA1 HIS 156 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.64 3h4tA1 ARG 157 H -0.16 0.54 -0.11 -0.55 8.46 8.17 3h4tA1 ARG 157 HA 0.03 0.04 0.42 -0.75 4.34 4.08 3h4tA1 ARG 157 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 3h4tA1 ARG 157 HB3 0.01 0.10 -0.16 -0.04 1.80 1.70 3h4tA1 ARG 157 HG2 0.18 -0.01 -0.03 -0.04 1.67 1.76 3h4tA1 ARG 157 HG3 0.15 0.09 -0.02 -0.04 1.67 1.85 3h4tA1 ARG 157 HD2 0.00 -0.08 -0.11 -0.04 3.22 2.99 3h4tA1 ARG 157 HD3 -0.02 -0.15 -0.15 -0.04 3.22 2.86 3h4tA1 ALA 158 H -0.08 0.53 -0.20 -0.55 8.40 8.10 3h4tA1 ALA 158 HA -0.03 0.17 0.38 -0.75 4.34 4.10 3h4tA1 ALA 158 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 3h4tA1 SER 159 H -0.11 0.35 -0.30 -0.55 8.46 7.85 3h4tA1 SER 159 HA -0.05 -0.04 0.30 -0.75 4.49 3.95 3h4tA1 SER 159 HB2 -0.10 0.00 0.14 -0.04 3.95 3.95 3h4tA1 SER 159 HB3 -0.03 0.00 0.06 -0.04 3.93 3.92 3h4tA1 ILE 160 H -0.01 0.35 -0.50 -0.55 8.25 7.54 3h4tA1 ILE 160 HA 0.03 0.15 0.91 -0.75 4.18 4.52 3h4tA1 ILE 160 HB 0.08 -0.02 0.18 -0.04 1.89 2.09 3h4tA1 ILE 160 HG12 0.11 0.14 0.08 -0.04 1.49 1.78 3h4tA1 ILE 160 HG13 0.09 -0.01 -0.05 -0.04 1.21 1.20 3h4tA1 ILE 160 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.90 3h4tA1 ILE 160 HD13 0.25 -0.03 -0.07 -0.04 0.88 0.99 3h4tA1 GLY 161 H 0.00 0.53 -0.16 -0.55 8.43 8.26 3h4tA1 GLY 161 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 3h4tA1 GLY 161 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 3h4tA1 LEU 162 H 0.02 0.37 -0.20 -0.55 8.37 8.02 3h4tA1 LEU 162 HA 0.02 0.11 0.53 -0.75 4.35 4.25 3h4tA1 LEU 162 HB2 0.04 -0.08 -0.03 -0.04 1.64 1.52 3h4tA1 LEU 162 HB3 0.02 0.07 -0.02 -0.04 1.64 1.68 3h4tA1 LEU 162 HG 0.06 0.06 -0.09 -0.04 1.64 1.63 3h4tA1 LEU 162 HD13 0.12 0.00 -0.01 -0.04 0.93 1.01 3h4tA1 LEU 162 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.81 3h4tA1 PRO 163 HA -0.02 0.08 0.55 -0.51 4.44 4.54 3h4tA1 PRO 163 HB2 -0.03 0.09 0.03 -0.04 2.28 2.34 3h4tA1 PRO 163 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 3h4tA1 PRO 163 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.98 3h4tA1 PRO 163 HG3 -0.00 -0.00 0.05 -0.04 2.03 2.03 3h4tA1 PRO 163 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 3h4tA1 PRO 163 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 3h4tA1 PRO 164 HA -0.06 0.06 0.49 -0.51 4.44 4.42 3h4tA1 PRO 164 HB2 -0.06 -0.03 -0.09 -0.04 2.28 2.05 3h4tA1 PRO 164 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.99 3h4tA1 PRO 164 HG2 -0.04 -0.01 0.04 -0.04 2.03 1.98 3h4tA1 PRO 164 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 3h4tA1 PRO 164 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 3h4tA1 PRO 164 HD3 -0.03 0.17 0.20 -0.04 3.65 3.95 3h4tA1 VAL 165 H -0.11 0.18 0.17 -0.55 8.24 7.92 3h4tA1 VAL 165 HA -0.15 0.15 0.66 -0.75 4.13 4.03 3h4tA1 VAL 165 HB -0.31 0.17 -0.17 -0.04 2.12 1.77 3h4tA1 VAL 165 HG13 -0.41 -0.03 -0.14 -0.04 0.97 0.35 3h4tA1 VAL 165 HG23 -0.52 0.04 -0.01 -0.04 0.95 0.42 3h4tA1 GLU 166 H -0.19 0.24 0.08 -0.55 8.60 8.19 3h4tA1 GLU 166 HA -0.18 0.14 0.64 -0.75 4.29 4.14 3h4tA1 GLU 166 HB2 -0.36 -0.16 0.16 -0.04 2.09 1.69 3h4tA1 GLU 166 HB3 -0.22 0.10 -0.05 -0.04 1.99 1.77 3h4tA1 GLU 166 HG2 -0.31 0.05 -0.06 -0.04 2.34 1.98 3h4tA1 GLU 166 HG3 -1.24 0.00 -0.19 -0.04 2.34 0.86 3h4tA1 HIS 167 H -0.23 0.13 0.12 -0.55 8.41 7.89 3h4tA1 HIS 167 HA 0.02 -0.04 0.38 -0.75 4.63 4.24 3h4tA1 HIS 167 HB2 0.04 0.24 0.25 -0.04 3.26 3.75 3h4tA1 HIS 167 HB3 0.06 -0.07 0.17 -0.04 3.20 3.31 3h4tA1 HIS 167 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.91 3h4tA1 HIS 167 HE1 -0.00 0.06 -0.06 -0.04 7.75 7.71 3h4tA1 LEU 168 H 0.04 0.13 0.03 -0.55 8.37 8.02 3h4tA1 LEU 168 HA 0.15 0.21 0.06 -0.75 4.35 4.03 3h4tA1 LEU 168 HB2 -0.04 -0.09 -0.06 -0.04 1.64 1.41 3h4tA1 LEU 168 HB3 0.19 0.05 -0.09 -0.04 1.64 1.75 3h4tA1 LEU 168 HG -0.05 -0.06 -0.17 -0.04 1.64 1.32 3h4tA1 LEU 168 HD13 0.01 0.02 -0.19 -0.04 0.93 0.73 3h4tA1 LEU 168 HD23 0.03 0.05 -0.19 -0.04 0.89 0.74 3h4tA1 TYR 169 H 0.22 0.02 -0.19 -0.55 8.29 7.79 3h4tA1 TYR 169 HA 0.07 0.11 0.56 -0.75 4.56 4.55 3h4tA1 TYR 169 HB2 0.03 0.03 -0.15 -0.04 3.06 2.92 3h4tA1 TYR 169 HB3 0.04 -0.06 -0.04 -0.04 2.98 2.87 3h4tA1 TYR 169 HD2 -0.19 -0.03 -0.08 -0.04 7.15 6.81 3h4tA1 TYR 169 HE2 -0.62 0.03 -0.04 -0.04 6.85 6.18 3h4tA1 ASP 170 H 0.20 0.02 -0.16 -0.55 8.40 7.92 3h4tA1 ASP 170 HA -0.08 0.11 0.32 -0.75 4.63 4.23 3h4tA1 ASP 170 HB2 0.15 0.20 0.11 -0.04 2.71 3.13 3h4tA1 ASP 170 HB3 0.07 0.04 -0.09 -0.04 2.70 2.68 3h4tA1 TYR 171 H 0.20 0.32 -0.27 -0.55 8.29 7.98 3h4tA1 TYR 171 HA -0.01 0.08 0.32 -0.75 4.56 4.20 3h4tA1 TYR 171 HB2 0.02 0.10 -0.05 -0.04 3.06 3.09 3h4tA1 TYR 171 HB3 0.01 -0.09 0.00 -0.04 2.98 2.86 3h4tA1 TYR 171 HD2 -0.03 -0.06 -0.10 -0.04 7.15 6.93 3h4tA1 TYR 171 HE2 -0.06 0.08 -0.08 -0.04 6.85 6.76 3h4tA1 GLY 172 H 0.08 0.53 -0.11 -0.55 8.43 8.37 3h4tA1 GLY 172 HA2 -0.21 0.06 0.21 -0.51 4.01 3.56 3h4tA1 GLY 172 HA3 -0.10 -0.05 0.23 -0.51 4.01 3.58 3h4tA1 TYR 173 H -0.13 0.51 -0.16 -0.55 8.29 7.96 3h4tA1 TYR 173 HA -1.02 0.02 0.49 -0.75 4.56 3.29 3h4tA1 TYR 173 HB2 -0.69 0.15 0.09 -0.04 3.06 2.58 3h4tA1 TYR 173 HB3 -0.35 0.02 0.03 -0.04 2.98 2.64 3h4tA1 TYR 173 HD2 -0.33 0.02 0.02 -0.04 7.15 6.82 3h4tA1 TYR 173 HE2 0.00 -0.03 0.01 -0.04 6.85 6.79 3h4tA1 THR 174 H -0.09 0.20 -0.53 -0.55 8.28 7.31 3h4tA1 THR 174 HA -0.04 0.14 0.32 -0.75 4.39 4.06 3h4tA1 THR 174 HB -0.02 -0.08 0.16 -0.04 4.32 4.34 3h4tA1 THR 174 HG23 0.03 0.05 -0.24 -0.04 1.22 1.01 3h4tA1 ASP 175 H 0.00 0.17 0.11 -0.55 8.40 8.13 3h4tA1 ASP 175 HA 0.01 0.08 0.55 -0.75 4.63 4.52 3h4tA1 ASP 175 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 3h4tA1 ASP 175 HB3 0.02 -0.02 0.07 -0.04 2.70 2.73 3h4tA1 GLN 176 H 0.00 0.07 -0.39 -0.55 8.47 7.61 3h4tA1 GLN 176 HA 0.05 0.07 0.58 -0.75 4.36 4.30 3h4tA1 GLN 176 HB2 0.04 -0.05 -0.36 -0.04 2.15 1.74 3h4tA1 GLN 176 HB3 0.04 0.01 0.10 -0.04 2.02 2.14 3h4tA1 GLN 176 HG2 0.08 0.09 -0.03 -0.04 2.40 2.50 3h4tA1 GLN 176 HG3 0.10 0.02 -0.17 -0.04 2.39 2.29 3h4tA1 GLN 176 HE21 0.04 -0.09 -0.00 -0.04 6.97 6.88 3h4tA1 GLN 176 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 3h4tA1 PRO 177 HA -0.12 0.11 0.59 -0.51 4.44 4.51 3h4tA1 PRO 177 HB2 0.09 -0.06 -0.08 -0.04 2.28 2.20 3h4tA1 PRO 177 HB3 0.14 0.19 0.09 -0.04 2.02 2.40 3h4tA1 PRO 177 HG2 0.13 -0.12 -0.00 -0.04 2.03 2.00 3h4tA1 PRO 177 HG3 0.22 -0.01 0.03 -0.04 2.03 2.23 3h4tA1 PRO 177 HD2 0.07 -0.03 -0.04 -0.04 3.68 3.64 3h4tA1 PRO 177 HD3 0.05 0.38 -0.14 -0.04 3.65 3.91 3h4tA1 TRP 178 H -0.09 0.42 0.40 -0.55 7.97 8.15 3h4tA1 TRP 178 HA 0.00 0.12 0.71 -0.75 4.62 4.69 3h4tA1 TRP 178 HB2 -0.03 -0.07 0.10 -0.04 3.23 3.19 3h4tA1 TRP 178 HB3 0.02 -0.02 0.00 -0.04 3.23 3.19 3h4tA1 TRP 178 HD1 0.03 0.01 0.04 -0.04 7.22 7.26 3h4tA1 TRP 178 HE1 0.03 0.04 0.00 -0.04 10.20 10.23 3h4tA1 TRP 178 HE3 0.45 -0.08 -0.11 -0.04 7.59 7.80 3h4tA1 TRP 178 HZ2 0.01 0.05 -0.12 -0.04 7.44 7.34 3h4tA1 TRP 178 HZ3 0.10 -0.02 -0.09 -0.04 7.13 7.07 3h4tA1 TRP 178 HH2 -0.01 0.05 -0.11 -0.04 7.19 7.07 3h4tA1 LEU 179 H 0.12 0.76 0.26 -0.55 8.37 8.97 3h4tA1 LEU 179 HA -0.04 0.20 0.85 -0.75 4.35 4.61 3h4tA1 LEU 179 HB2 0.03 0.02 -0.13 -0.04 1.64 1.52 3h4tA1 LEU 179 HB3 0.02 0.02 0.07 -0.04 1.64 1.70 3h4tA1 LEU 179 HG -0.04 -0.07 -0.27 -0.04 1.64 1.23 3h4tA1 LEU 179 HD13 -0.04 0.02 -0.47 -0.04 0.93 0.39 3h4tA1 LEU 179 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.73 3h4tA1 ALA 180 H -0.30 0.57 0.00 -0.55 8.40 8.13 3h4tA1 ALA 180 HA -0.40 0.21 0.62 -0.75 4.34 4.01 3h4tA1 ALA 180 HB3 -1.52 -0.02 0.02 -0.04 1.41 -0.15 3h4tA1 ALA 181 H -0.11 0.47 -0.30 -0.55 8.40 7.92 3h4tA1 ALA 181 HA -0.07 0.06 0.64 -0.75 4.34 4.21 3h4tA1 ALA 181 HB3 -0.01 0.04 -0.29 -0.04 1.41 1.11 3h4tA1 ASP 182 H 0.02 0.13 0.08 -0.55 8.40 8.07 3h4tA1 ASP 182 HA 0.01 0.09 0.57 -0.75 4.63 4.55 3h4tA1 ASP 182 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 3h4tA1 ASP 182 HB3 0.04 -0.04 0.15 -0.04 2.70 2.81 3h4tA1 PRO 183 HA 0.02 0.25 0.27 -0.51 4.44 4.46 3h4tA1 PRO 183 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 3h4tA1 PRO 183 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 3h4tA1 PRO 183 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 3h4tA1 PRO 183 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 3h4tA1 PRO 183 HD2 0.01 0.01 0.29 -0.04 3.68 3.96 3h4tA1 PRO 183 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 3h4tA1 VAL 184 H 0.01 0.06 -0.16 -0.55 8.24 7.60 3h4tA1 VAL 184 HA 0.00 0.15 0.54 -0.75 4.13 4.08 3h4tA1 VAL 184 HB 0.01 -0.10 0.01 -0.04 2.12 2.00 3h4tA1 VAL 184 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 3h4tA1 VAL 184 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 3h4tA1 LEU 185 H 0.03 -0.05 -0.21 -0.55 8.37 7.60 3h4tA1 LEU 185 HA 0.01 0.13 0.36 -0.75 4.35 4.10 3h4tA1 LEU 185 HB2 0.05 0.02 0.01 -0.04 1.64 1.68 3h4tA1 LEU 185 HB3 0.11 -0.04 0.02 -0.04 1.64 1.68 3h4tA1 LEU 185 HG 0.30 -0.02 -0.17 -0.04 1.64 1.71 3h4tA1 LEU 185 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 3h4tA1 LEU 185 HD23 0.11 -0.03 -0.12 -0.04 0.89 0.80 3h4tA1 SER 186 H 0.06 0.44 -0.36 -0.55 8.46 8.06 3h4tA1 SER 186 HA 0.13 0.19 0.82 -0.75 4.49 4.88 3h4tA1 SER 186 HB2 0.09 0.00 0.02 -0.04 3.95 4.02 3h4tA1 SER 186 HB3 0.09 0.00 0.01 -0.04 3.93 3.99 3h4tA1 PRO 187 HA 0.02 0.06 0.49 -0.51 4.44 4.50 3h4tA1 PRO 187 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.13 3h4tA1 PRO 187 HB3 0.01 0.12 0.09 -0.04 2.02 2.20 3h4tA1 PRO 187 HG2 0.02 -0.09 0.02 -0.04 2.03 1.94 3h4tA1 PRO 187 HG3 -0.00 0.06 0.00 -0.04 2.03 2.05 3h4tA1 PRO 187 HD2 0.04 0.04 0.03 -0.04 3.68 3.74 3h4tA1 PRO 187 HD3 0.01 0.35 -0.35 -0.04 3.65 3.62 3h4tA1 LEU 188 H 0.01 0.17 0.18 -0.55 8.37 8.19 3h4tA1 LEU 188 HA 0.01 0.02 0.73 -0.75 4.35 4.36 3h4tA1 LEU 188 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 3h4tA1 LEU 188 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 3h4tA1 LEU 188 HG 0.01 0.16 -0.11 -0.04 1.64 1.66 3h4tA1 LEU 188 HD13 0.01 -0.05 -0.00 -0.04 0.93 0.85 3h4tA1 LEU 188 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3h4tA1 ARG 189 H 0.01 0.06 0.10 -0.55 8.46 8.08 3h4tA1 ARG 189 HA 0.01 0.13 0.34 -0.75 4.34 4.06 3h4tA1 ARG 189 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 3h4tA1 ARG 189 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 3h4tA1 ARG 189 HG2 0.01 0.01 0.06 -0.04 1.67 1.71 3h4tA1 ARG 189 HG3 0.01 -0.20 -0.14 -0.04 1.67 1.31 3h4tA1 ARG 189 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 3h4tA1 ARG 189 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 3h4tA1 PRO 190 HA 0.01 0.20 0.32 -0.51 4.44 4.46 3h4tA1 PRO 190 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 3h4tA1 PRO 190 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 3h4tA1 PRO 190 HG2 0.01 -0.02 0.07 -0.04 2.03 2.04 3h4tA1 PRO 190 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 3h4tA1 PRO 190 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 3h4tA1 PRO 190 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 3h4tA1 THR 191 H 0.01 0.04 -0.27 -0.55 8.28 7.50 3h4tA1 THR 191 HA 0.01 0.17 0.47 -0.75 4.39 4.29 3h4tA1 THR 191 HB 0.01 -0.00 0.10 -0.04 4.32 4.38 3h4tA1 THR 191 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 3h4tA1 ASP 192 H 0.01 0.37 -0.44 -0.55 8.40 7.80 3h4tA1 ASP 192 HA 0.02 0.01 0.70 -0.75 4.63 4.61 3h4tA1 ASP 192 HB2 0.02 -0.06 0.02 -0.04 2.71 2.65 3h4tA1 ASP 192 HB3 0.02 0.18 0.12 -0.04 2.70 2.97 3h4tA1 LEU 193 H 0.02 0.18 0.17 -0.55 8.37 8.20 3h4tA1 LEU 193 HA 0.02 0.25 0.74 -0.75 4.35 4.61 3h4tA1 LEU 193 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 3h4tA1 LEU 193 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 3h4tA1 LEU 193 HG 0.02 0.07 -0.08 -0.04 1.64 1.60 3h4tA1 LEU 193 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3h4tA1 LEU 193 HD23 0.01 0.02 -0.10 -0.04 0.89 0.79 3h4tA1 GLY 194 H 0.03 -0.05 -0.01 -0.55 8.43 7.86 3h4tA1 GLY 194 HA2 0.05 0.13 0.38 -0.51 4.01 4.06 3h4tA1 GLY 194 HA3 0.05 -0.02 0.26 -0.51 4.01 3.79 3h4tA1 THR 195 H 0.05 -0.05 -0.20 -0.55 8.28 7.54 3h4tA1 THR 195 HA 0.11 0.16 0.36 -0.75 4.39 4.26 3h4tA1 THR 195 HB 0.05 0.01 -0.02 -0.04 4.32 4.31 3h4tA1 THR 195 HG23 0.07 0.02 -0.29 -0.04 1.22 0.98 3h4tA1 VAL 196 H 0.19 0.23 0.14 -0.55 8.24 8.24 3h4tA1 VAL 196 HA 0.03 0.20 0.84 -0.75 4.13 4.44 3h4tA1 VAL 196 HB 0.05 -0.07 0.15 -0.04 2.12 2.21 3h4tA1 VAL 196 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.61 3h4tA1 VAL 196 HG23 0.10 0.05 -0.02 -0.04 0.95 1.04 3h4tA1 GLN 197 H 0.00 0.30 0.05 -0.55 8.47 8.27 3h4tA1 GLN 197 HA -0.01 0.20 0.97 -0.75 4.36 4.77 3h4tA1 GLN 197 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 3h4tA1 GLN 197 HB3 0.00 0.03 0.17 -0.04 2.02 2.18 3h4tA1 GLN 197 HG2 -0.01 -0.08 -0.11 -0.04 2.40 2.16 3h4tA1 GLN 197 HG3 -0.02 0.05 0.06 -0.04 2.39 2.44 3h4tA1 GLN 197 HE21 0.01 0.46 -0.16 -0.04 6.97 7.24 3h4tA1 GLN 197 HE22 -0.00 0.06 -0.45 -0.04 7.69 7.26 3h4tA1 THR 198 H -0.04 0.43 0.18 -0.55 8.28 8.30 3h4tA1 THR 198 HA -0.04 0.10 0.30 -0.75 4.39 3.99 3h4tA1 THR 198 HB 0.12 0.03 0.08 -0.04 4.32 4.51 3h4tA1 THR 198 HG23 -0.19 0.00 -0.15 -0.04 1.22 0.85 3h4tA1 GLY 199 H -0.01 0.15 -0.21 -0.55 8.43 7.81 3h4tA1 GLY 199 HA2 0.01 0.02 0.18 -0.51 4.01 3.71 3h4tA1 GLY 199 HA3 0.04 0.13 0.65 -0.51 4.01 4.33 3h4tA1 ALA 200 H 0.02 0.09 -0.16 -0.55 8.40 7.81 3h4tA1 ALA 200 HA -0.10 0.17 0.04 -0.75 4.34 3.69 3h4tA1 ALA 200 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.33 3h4tA1 TRP 201 H 0.03 0.17 0.01 -0.55 7.97 7.63 3h4tA1 TRP 201 HA -0.04 0.08 0.67 -0.75 4.62 4.58 3h4tA1 TRP 201 HB2 -0.03 -0.12 0.15 -0.04 3.23 3.18 3h4tA1 TRP 201 HB3 -0.03 0.08 -0.04 -0.04 3.23 3.20 3h4tA1 TRP 201 HD1 -0.06 0.03 -0.80 -0.04 7.22 6.36 3h4tA1 TRP 201 HE1 -0.13 0.06 -0.22 -0.04 10.20 9.87 3h4tA1 TRP 201 HE3 -0.01 0.04 -0.37 -0.04 7.59 7.20 3h4tA1 TRP 201 HZ2 0.04 0.03 -0.12 -0.04 7.44 7.35 3h4tA1 TRP 201 HZ3 0.02 0.00 -0.19 -0.04 7.13 6.91 3h4tA1 TRP 201 HH2 0.38 0.05 -0.14 -0.04 7.19 7.44 3h4tA1 ILE 202 H 0.12 0.31 0.01 -0.55 8.25 8.14 3h4tA1 ILE 202 HA 0.06 0.04 0.69 -0.75 4.18 4.22 3h4tA1 ILE 202 HB 0.04 0.11 0.02 -0.04 1.89 2.02 3h4tA1 ILE 202 HG12 0.03 -0.04 -0.22 -0.04 1.49 1.22 3h4tA1 ILE 202 HG13 0.07 -0.17 -0.70 -0.04 1.21 0.36 3h4tA1 ILE 202 HG23 0.02 0.00 -0.27 -0.04 0.93 0.64 3h4tA1 ILE 202 HD13 0.03 0.03 -0.11 -0.04 0.88 0.78 3h4tA1 LEU 203 H 0.03 0.08 0.06 -0.55 8.37 7.99 3h4tA1 LEU 203 HA -0.00 0.26 0.69 -0.75 4.35 4.55 3h4tA1 LEU 203 HB2 0.01 -0.08 -0.00 -0.04 1.64 1.53 3h4tA1 LEU 203 HB3 0.00 -0.11 0.02 -0.04 1.64 1.51 3h4tA1 LEU 203 HG -0.01 0.11 -0.02 -0.04 1.64 1.68 3h4tA1 LEU 203 HD13 -0.00 -0.01 -0.22 -0.04 0.93 0.66 3h4tA1 LEU 203 HD23 -0.01 0.03 -0.25 -0.04 0.89 0.62 3h4tA1 PRO 204 HA -0.01 -0.01 0.42 -0.51 4.44 4.34 3h4tA1 PRO 204 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 3h4tA1 PRO 204 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 3h4tA1 PRO 204 HG2 -0.02 0.06 0.07 -0.04 2.03 2.11 3h4tA1 PRO 204 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3h4tA1 PRO 204 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 3h4tA1 PRO 204 HD3 -0.01 0.28 0.30 -0.04 3.65 4.18 3h4tA1 ASP 205 H -0.01 0.10 0.18 -0.55 8.40 8.12 3h4tA1 ASP 205 HA -0.02 0.06 0.33 -0.75 4.63 4.25 3h4tA1 ASP 205 HB2 -0.03 0.08 0.14 -0.04 2.71 2.87 3h4tA1 ASP 205 HB3 -0.03 -0.06 0.18 -0.04 2.70 2.75 3h4tA1 GLN 206 H -0.01 0.20 0.19 -0.55 8.47 8.30 3h4tA1 GLN 206 HA -0.01 0.18 0.63 -0.75 4.36 4.41 3h4tA1 GLN 206 HB2 -0.01 0.02 0.05 -0.04 2.15 2.16 3h4tA1 GLN 206 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 3h4tA1 GLN 206 HG2 -0.01 0.06 -0.21 -0.04 2.40 2.20 3h4tA1 GLN 206 HG3 -0.01 0.04 -0.01 -0.04 2.39 2.38 3h4tA1 GLN 206 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 3h4tA1 GLN 206 HE22 -0.01 0.04 -0.19 -0.04 7.69 7.49 3h4tA1 ARG 207 H -0.02 -0.07 -0.19 -0.55 8.46 7.63 3h4tA1 ARG 207 HA -0.01 0.15 0.40 -0.75 4.34 4.13 3h4tA1 ARG 207 HB2 -0.02 -0.15 0.00 -0.04 1.90 1.68 3h4tA1 ARG 207 HB3 -0.01 0.10 -0.03 -0.04 1.80 1.82 3h4tA1 ARG 207 HG2 -0.01 0.11 -0.02 -0.04 1.67 1.71 3h4tA1 ARG 207 HG3 -0.01 -0.07 -0.00 -0.04 1.67 1.54 3h4tA1 ARG 207 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 3h4tA1 ARG 207 HD3 -0.01 0.05 -0.08 -0.04 3.22 3.15 3h4tA1 PRO 208 HA -0.00 0.09 0.56 -0.51 4.44 4.57 3h4tA1 PRO 208 HB2 0.00 0.03 -0.07 -0.04 2.28 2.21 3h4tA1 PRO 208 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 3h4tA1 PRO 208 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 3h4tA1 PRO 208 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 3h4tA1 PRO 208 HD2 -0.00 0.01 0.17 -0.04 3.68 3.82 3h4tA1 PRO 208 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 3h4tA1 LEU 209 H 0.00 0.15 0.13 -0.55 8.37 8.11 3h4tA1 LEU 209 HA 0.00 -0.01 0.70 -0.75 4.35 4.30 3h4tA1 LEU 209 HB2 0.02 0.06 0.03 -0.04 1.64 1.70 3h4tA1 LEU 209 HB3 0.03 -0.08 0.04 -0.04 1.64 1.59 3h4tA1 LEU 209 HG 0.01 0.05 0.02 -0.04 1.64 1.68 3h4tA1 LEU 209 HD13 0.04 0.03 -0.12 -0.04 0.93 0.83 3h4tA1 LEU 209 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 3h4tA1 SER 210 H 0.01 0.06 0.12 -0.55 8.46 8.11 3h4tA1 SER 210 HA 0.01 0.18 0.47 -0.75 4.49 4.39 3h4tA1 SER 210 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 3h4tA1 SER 210 HB3 0.01 0.13 0.15 -0.04 3.93 4.17 3h4tA1 ALA 211 H 0.01 0.19 0.17 -0.55 8.40 8.23 3h4tA1 ALA 211 HA 0.02 0.16 0.46 -0.75 4.34 4.23 3h4tA1 ALA 211 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 3h4tA1 GLU 212 H 0.02 0.04 -0.17 -0.55 8.60 7.94 3h4tA1 GLU 212 HA 0.04 0.14 0.37 -0.75 4.29 4.09 3h4tA1 GLU 212 HB2 0.01 -0.08 0.06 -0.04 2.09 2.04 3h4tA1 GLU 212 HB3 0.01 0.09 -0.01 -0.04 1.99 2.03 3h4tA1 GLU 212 HG2 0.00 0.06 0.03 -0.04 2.34 2.38 3h4tA1 GLU 212 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 3h4tA1 LEU 213 H 0.03 -0.02 -0.26 -0.55 8.37 7.58 3h4tA1 LEU 213 HA 0.10 0.12 0.45 -0.75 4.35 4.26 3h4tA1 LEU 213 HB2 0.03 -0.05 0.03 -0.04 1.64 1.60 3h4tA1 LEU 213 HB3 0.05 -0.03 0.06 -0.04 1.64 1.68 3h4tA1 LEU 213 HG 0.09 0.10 -0.21 -0.04 1.64 1.57 3h4tA1 LEU 213 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 3h4tA1 LEU 213 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 3h4tA1 GLU 214 H 0.05 0.60 -0.18 -0.55 8.60 8.53 3h4tA1 GLU 214 HA 0.06 0.07 0.41 -0.75 4.29 4.07 3h4tA1 GLU 214 HB2 0.03 0.04 0.00 -0.04 2.09 2.12 3h4tA1 GLU 214 HB3 0.04 0.03 0.07 -0.04 1.99 2.08 3h4tA1 GLU 214 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 3h4tA1 GLU 214 HG3 0.03 0.02 -0.14 -0.04 2.34 2.20 3h4tA1 GLY 215 H 0.06 0.58 -0.18 -0.55 8.43 8.35 3h4tA1 GLY 215 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 3h4tA1 GLY 215 HA3 0.07 0.02 0.28 -0.51 4.01 3.87 3h4tA1 PHE 216 H 0.22 0.48 -0.19 -0.55 8.34 8.30 3h4tA1 PHE 216 HA 0.02 0.01 0.35 -0.75 4.62 4.25 3h4tA1 PHE 216 HB2 0.02 0.01 0.10 -0.04 3.15 3.24 3h4tA1 PHE 216 HB3 0.03 0.05 0.09 -0.04 3.06 3.19 3h4tA1 PHE 216 HD2 0.03 0.00 -0.14 -0.04 7.28 7.12 3h4tA1 PHE 216 HE2 0.03 0.05 -0.34 -0.04 7.38 7.07 3h4tA1 PHE 216 HZ 0.02 0.06 -0.36 -0.04 7.32 6.99 3h4tA1 LEU 217 H 0.16 0.53 -0.16 -0.55 8.37 8.34 3h4tA1 LEU 217 HA -0.03 0.08 0.40 -0.75 4.35 4.04 3h4tA1 LEU 217 HB2 0.06 0.03 0.13 -0.04 1.64 1.82 3h4tA1 LEU 217 HB3 0.04 0.03 0.02 -0.04 1.64 1.70 3h4tA1 LEU 217 HG 0.18 0.04 0.02 -0.04 1.64 1.84 3h4tA1 LEU 217 HD13 0.08 -0.05 -0.09 -0.04 0.93 0.83 3h4tA1 LEU 217 HD23 0.13 0.03 -0.03 -0.04 0.89 0.98 3h4tA1 ARG 218 H 0.02 0.43 -0.22 -0.55 8.46 8.13 3h4tA1 ARG 218 HA -0.01 0.07 0.41 -0.75 4.34 4.05 3h4tA1 ARG 218 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 3h4tA1 ARG 218 HB3 -0.00 -0.09 0.07 -0.04 1.80 1.73 3h4tA1 ARG 218 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 3h4tA1 ARG 218 HG3 0.02 0.07 0.03 -0.04 1.67 1.75 3h4tA1 ARG 218 HD2 0.02 -0.03 -0.19 -0.04 3.22 2.98 3h4tA1 ARG 218 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 3h4tA1 ALA 219 H -0.08 0.34 -0.45 -0.55 8.40 7.66 3h4tA1 ALA 219 HA -0.04 0.01 0.36 -0.75 4.34 3.91 3h4tA1 ALA 219 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 3h4tA1 GLY 220 H -0.12 0.45 -0.30 -0.55 8.43 7.91 3h4tA1 GLY 220 HA2 -0.07 -0.00 0.44 -0.51 4.01 3.86 3h4tA1 GLY 220 HA3 -0.14 -0.04 0.33 -0.51 4.01 3.65 3h4tA1 SER 221 H -0.07 0.01 0.12 -0.55 8.46 7.98 3h4tA1 SER 221 HA -0.03 0.10 0.46 -0.75 4.49 4.26 3h4tA1 SER 221 HB2 -0.02 0.10 0.10 -0.04 3.95 4.10 3h4tA1 SER 221 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.92 3h4tA1 PRO 222 HA 0.01 0.19 0.50 -0.51 4.44 4.62 3h4tA1 PRO 222 HB2 0.02 -0.07 0.02 -0.04 2.28 2.21 3h4tA1 PRO 222 HB3 0.03 0.16 -0.11 -0.04 2.02 2.05 3h4tA1 PRO 222 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 3h4tA1 PRO 222 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3h4tA1 PRO 222 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 3h4tA1 PRO 222 HD3 -0.01 0.09 0.23 -0.04 3.65 3.92 3h4tA1 PRO 223 HA 0.07 0.11 0.56 -0.51 4.44 4.67 3h4tA1 PRO 223 HB2 0.24 -0.08 -0.29 -0.04 2.28 2.10 3h4tA1 PRO 223 HB3 0.20 -0.00 -0.22 -0.04 2.02 1.96 3h4tA1 PRO 223 HG2 0.20 -0.07 -0.14 -0.04 2.03 1.98 3h4tA1 PRO 223 HG3 0.30 -0.02 -0.13 -0.04 2.03 2.15 3h4tA1 PRO 223 HD2 0.08 0.29 0.31 -0.04 3.68 4.32 3h4tA1 PRO 223 HD3 0.01 0.26 0.17 -0.04 3.65 4.05 3h4tA1 VAL 224 H 0.10 0.70 0.31 -0.55 8.24 8.80 3h4tA1 VAL 224 HA 0.09 0.19 0.97 -0.75 4.13 4.62 3h4tA1 VAL 224 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 3h4tA1 VAL 224 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 3h4tA1 VAL 224 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 3h4tA1 TYR 225 H 0.20 0.57 0.32 -0.55 8.29 8.83 3h4tA1 TYR 225 HA 0.08 0.23 0.93 -0.75 4.56 5.04 3h4tA1 TYR 225 HB2 0.16 0.04 0.05 -0.04 3.06 3.27 3h4tA1 TYR 225 HB3 0.04 0.03 0.19 -0.04 2.98 3.20 3h4tA1 TYR 225 HD2 0.09 0.04 -0.25 -0.04 7.15 6.99 3h4tA1 TYR 225 HE2 0.15 -0.08 -0.14 -0.04 6.85 6.74 3h4tA1 VAL 226 H -0.39 0.65 0.42 -0.55 8.24 8.37 3h4tA1 VAL 226 HA -0.05 0.32 0.95 -0.75 4.13 4.59 3h4tA1 VAL 226 HB -0.07 -0.07 0.09 -0.04 2.12 2.02 3h4tA1 VAL 226 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.78 3h4tA1 VAL 226 HG23 0.00 0.02 -0.27 -0.04 0.95 0.67 3h4tA1 GLY 227 H -0.19 0.68 0.32 -0.55 8.43 8.70 3h4tA1 GLY 227 HA2 -0.04 0.20 0.60 -0.51 4.01 4.26 3h4tA1 GLY 227 HA3 0.02 -0.05 0.39 -0.51 4.01 3.85 3h4tA1 PHE 228 H 0.14 0.22 0.13 -0.55 8.34 8.27 3h4tA1 PHE 228 HA -0.03 0.11 0.91 -0.75 4.62 4.86 3h4tA1 PHE 228 HB2 -0.04 0.01 -0.04 -0.04 3.15 3.05 3h4tA1 PHE 228 HB3 -0.08 0.16 0.04 -0.04 3.06 3.14 3h4tA1 PHE 228 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.19 3h4tA1 PHE 228 HE2 -0.00 0.10 -0.09 -0.04 7.38 7.34 3h4tA1 PHE 228 HZ -0.03 0.04 -0.08 -0.04 7.32 7.20 3h4tA1 GLY 229 H 0.00 0.10 0.03 -0.55 8.43 8.01 3h4tA1 GLY 229 HA2 -0.06 0.08 0.34 -0.51 4.01 3.86 3h4tA1 GLY 229 HA3 -0.40 -0.05 0.37 -0.51 4.01 3.42 3h4tA1 SER 230 H -0.41 0.05 0.27 -0.55 8.46 7.82 3h4tA1 SER 230 HA -1.36 0.08 0.68 -0.75 4.49 3.13 3h4tA1 SER 230 HB2 -0.57 0.01 0.14 -0.04 3.95 3.49 3h4tA1 SER 230 HB3 -1.77 0.08 0.21 -0.04 3.93 2.41 3h4tA1 GLY 231 H -0.26 0.23 -0.12 -0.55 8.43 7.74 3h4tA1 GLY 231 HA2 0.01 0.11 0.50 -0.51 4.01 4.12 3h4tA1 GLY 231 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 3h4tA1 PRO 232 HA 0.01 0.07 0.50 -0.51 4.44 4.51 3h4tA1 PRO 232 HB2 -0.02 0.14 -0.04 -0.04 2.28 2.32 3h4tA1 PRO 232 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3h4tA1 PRO 232 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 3h4tA1 PRO 232 HG3 0.04 0.05 0.05 -0.04 2.03 2.12 3h4tA1 PRO 232 HD2 0.05 -0.01 0.21 -0.04 3.68 3.90 3h4tA1 PRO 232 HD3 0.05 0.11 0.19 -0.04 3.65 3.96 3h4tA1 ALA 233 H -0.10 0.15 0.20 -0.55 8.40 8.11 3h4tA1 ALA 233 HA -0.75 0.22 0.85 -0.75 4.34 3.90 3h4tA1 ALA 233 HB3 -0.35 -0.01 0.05 -0.04 1.41 1.05 3h4tA1 PRO 234 HA -0.13 0.05 0.44 -0.51 4.44 4.28 3h4tA1 PRO 234 HB2 -0.11 0.09 0.02 -0.04 2.28 2.24 3h4tA1 PRO 234 HB3 -0.11 0.30 0.20 -0.04 2.02 2.37 3h4tA1 PRO 234 HG2 -0.29 -0.09 0.01 -0.04 2.03 1.61 3h4tA1 PRO 234 HG3 -0.19 0.16 0.09 -0.04 2.03 2.05 3h4tA1 PRO 234 HD2 -1.71 -0.02 0.19 -0.04 3.68 2.10 3h4tA1 PRO 234 HD3 -0.72 0.25 0.15 -0.04 3.65 3.28 3h4tA1 ALA 235 H -0.06 0.12 0.13 -0.55 8.40 8.05 3h4tA1 ALA 235 HA -0.05 0.01 0.50 -0.75 4.34 4.05 3h4tA1 ALA 235 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 3h4tA1 GLU 236 H -0.04 0.14 0.20 -0.55 8.60 8.35 3h4tA1 GLU 236 HA -0.02 0.00 0.34 -0.75 4.29 3.85 3h4tA1 GLU 236 HB2 -0.01 0.21 0.06 -0.04 2.09 2.30 3h4tA1 GLU 236 HB3 -0.01 -0.08 0.15 -0.04 1.99 2.02 3h4tA1 GLU 236 HG2 -0.02 -0.11 -0.32 -0.04 2.34 1.85 3h4tA1 GLU 236 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.23 3h4tA1 ALA 237 H -0.08 0.33 -0.22 -0.55 8.40 7.88 3h4tA1 ALA 237 HA -0.05 0.12 0.09 -0.75 4.34 3.74 3h4tA1 ALA 237 HB3 -0.19 0.05 -0.01 -0.04 1.41 1.21 3h4tA1 ALA 238 H -0.01 0.09 -0.14 -0.55 8.40 7.79 3h4tA1 ALA 238 HA 0.03 0.09 0.35 -0.75 4.34 4.05 3h4tA1 ALA 238 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 3h4tA1 ARG 239 H 0.00 0.07 -0.24 -0.55 8.46 7.75 3h4tA1 ARG 239 HA 0.01 0.04 0.37 -0.75 4.34 4.01 3h4tA1 ARG 239 HB2 0.00 -0.01 0.08 -0.04 1.90 1.94 3h4tA1 ARG 239 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 3h4tA1 ARG 239 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.46 3h4tA1 ARG 239 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 3h4tA1 ARG 239 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 3h4tA1 ARG 239 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 3h4tA1 VAL 240 H 0.00 0.68 -0.09 -0.55 8.24 8.29 3h4tA1 VAL 240 HA 0.01 -0.05 0.29 -0.75 4.13 3.63 3h4tA1 VAL 240 HB 0.00 0.14 -0.03 -0.04 2.12 2.19 3h4tA1 VAL 240 HG13 0.01 -0.01 -0.58 -0.04 0.97 0.35 3h4tA1 VAL 240 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 3h4tA1 ALA 241 H 0.03 0.60 -0.21 -0.55 8.40 8.28 3h4tA1 ALA 241 HA 0.03 0.02 0.30 -0.75 4.34 3.95 3h4tA1 ALA 241 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 3h4tA1 ILE 242 H 0.02 0.65 -0.08 -0.55 8.25 8.30 3h4tA1 ILE 242 HA 0.03 0.06 0.39 -0.75 4.18 3.90 3h4tA1 ILE 242 HB 0.02 0.08 0.13 -0.04 1.89 2.08 3h4tA1 ILE 242 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 3h4tA1 ILE 242 HG13 0.02 0.02 0.02 -0.04 1.21 1.22 3h4tA1 ILE 242 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 3h4tA1 ILE 242 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.74 3h4tA1 GLU 243 H 0.02 0.60 -0.17 -0.55 8.60 8.51 3h4tA1 GLU 243 HA 0.02 0.03 0.41 -0.75 4.29 4.00 3h4tA1 GLU 243 HB2 0.02 0.08 0.11 -0.04 2.09 2.25 3h4tA1 GLU 243 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 3h4tA1 GLU 243 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.28 3h4tA1 GLU 243 HG3 0.01 0.08 0.07 -0.04 2.34 2.46 3h4tA1 ALA 244 H 0.02 0.53 -0.20 -0.55 8.40 8.21 3h4tA1 ALA 244 HA 0.02 0.01 0.47 -0.75 4.34 4.09 3h4tA1 ALA 244 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.37 3h4tA1 VAL 245 H 0.03 0.61 -0.13 -0.55 8.24 8.20 3h4tA1 VAL 245 HA 0.03 0.05 0.40 -0.75 4.13 3.86 3h4tA1 VAL 245 HB 0.04 0.02 0.05 -0.04 2.12 2.18 3h4tA1 VAL 245 HG13 0.05 0.06 -0.32 -0.04 0.97 0.72 3h4tA1 VAL 245 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 3h4tA1 ARG 246 H 0.03 0.55 -0.11 -0.55 8.46 8.38 3h4tA1 ARG 246 HA 0.03 0.17 0.49 -0.75 4.34 4.28 3h4tA1 ARG 246 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 3h4tA1 ARG 246 HB3 0.02 -0.08 -0.03 -0.04 1.80 1.68 3h4tA1 ARG 246 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 3h4tA1 ARG 246 HG3 0.03 0.11 0.07 -0.04 1.67 1.84 3h4tA1 ARG 246 HD2 0.02 -0.03 -0.16 -0.04 3.22 3.02 3h4tA1 ARG 246 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.12 3h4tA1 ALA 247 H 0.02 0.39 -0.36 -0.55 8.40 7.91 3h4tA1 ALA 247 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 3h4tA1 ALA 247 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3h4tA1 GLN 248 H 0.02 0.35 -0.49 -0.55 8.47 7.80 3h4tA1 GLN 248 HA 0.01 0.08 0.70 -0.75 4.36 4.40 3h4tA1 GLN 248 HB2 0.02 0.09 0.07 -0.04 2.15 2.29 3h4tA1 GLN 248 HB3 0.02 0.00 0.08 -0.04 2.02 2.07 3h4tA1 GLN 248 HG2 0.02 0.04 -0.03 -0.04 2.40 2.39 3h4tA1 GLN 248 HG3 0.02 -0.08 -0.12 -0.04 2.39 2.17 3h4tA1 GLN 248 HE21 0.01 -0.07 -0.09 -0.04 6.97 6.78 3h4tA1 GLN 248 HE22 0.02 -0.10 -0.13 -0.04 7.69 7.44 3h4tA1 GLY 249 H 0.02 0.55 -0.39 -0.55 8.43 8.07 3h4tA1 GLY 249 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 3h4tA1 GLY 249 HA3 0.01 0.00 0.44 -0.51 4.01 3.96 3h4tA1 ARG 250 H 0.02 0.36 -0.05 -0.55 8.46 8.23 3h4tA1 ARG 250 HA 0.02 0.17 0.85 -0.75 4.34 4.63 3h4tA1 ARG 250 HB2 0.03 -0.02 -0.07 -0.04 1.90 1.81 3h4tA1 ARG 250 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 3h4tA1 ARG 250 HG2 0.02 0.11 -0.44 -0.04 1.67 1.32 3h4tA1 ARG 250 HG3 0.02 -0.06 -0.14 -0.04 1.67 1.46 3h4tA1 ARG 250 HD2 0.02 0.07 -0.03 -0.04 3.22 3.24 3h4tA1 ARG 250 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 3h4tA1 ARG 251 H 0.03 0.21 0.09 -0.55 8.46 8.23 3h4tA1 ARG 251 HA 0.10 0.11 0.74 -0.75 4.34 4.53 3h4tA1 ARG 251 HB2 0.01 0.06 -0.02 -0.04 1.90 1.91 3h4tA1 ARG 251 HB3 0.18 0.08 0.09 -0.04 1.80 2.11 3h4tA1 ARG 251 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 3h4tA1 ARG 251 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.59 3h4tA1 ARG 251 HD2 -0.25 -0.01 -0.02 -0.04 3.22 2.90 3h4tA1 ARG 251 HD3 -0.13 -0.06 -0.02 -0.04 3.22 2.97 3h4tA1 VAL 252 H 0.25 0.67 0.36 -0.55 8.24 8.97 3h4tA1 VAL 252 HA 0.11 0.32 1.02 -0.75 4.13 4.83 3h4tA1 VAL 252 HB 0.05 -0.14 0.07 -0.04 2.12 2.05 3h4tA1 VAL 252 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 3h4tA1 VAL 252 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 3h4tA1 VAL 253 H 0.10 0.72 0.20 -0.55 8.24 8.71 3h4tA1 VAL 253 HA -0.13 0.22 0.91 -0.75 4.13 4.38 3h4tA1 VAL 253 HB 0.17 -0.02 0.07 -0.04 2.12 2.29 3h4tA1 VAL 253 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.74 3h4tA1 VAL 253 HG23 0.20 0.02 -0.15 -0.04 0.95 0.97 3h4tA1 LEU 254 H -0.12 0.67 0.18 -0.55 8.37 8.55 3h4tA1 LEU 254 HA -0.17 0.21 0.94 -0.75 4.35 4.57 3h4tA1 LEU 254 HB2 -0.05 0.00 -0.12 -0.04 1.64 1.44 3h4tA1 LEU 254 HB3 -0.07 -0.05 -0.00 -0.04 1.64 1.48 3h4tA1 LEU 254 HG -0.03 0.02 -0.51 -0.04 1.64 1.08 3h4tA1 LEU 254 HD13 0.00 0.03 -0.11 -0.04 0.93 0.81 3h4tA1 LEU 254 HD23 -0.01 -0.05 -0.32 -0.04 0.89 0.47 3h4tA1 SER 255 H -0.36 0.77 0.36 -0.55 8.46 8.68 3h4tA1 SER 255 HA -0.05 0.19 0.83 -0.75 4.49 4.71 3h4tA1 SER 255 HB2 -0.18 0.06 0.04 -0.04 3.95 3.83 3h4tA1 SER 255 HB3 -0.15 -0.06 0.26 -0.04 3.93 3.94 3h4tA1 SER 256 H 0.02 0.67 0.35 -0.55 8.46 8.96 3h4tA1 SER 256 HA 0.03 0.09 0.41 -0.75 4.49 4.27 3h4tA1 SER 256 HB2 0.05 0.00 0.19 -0.04 3.95 4.14 3h4tA1 SER 256 HB3 0.04 0.00 0.03 -0.04 3.93 3.97 3h4tA1 GLY 257 H 0.11 0.08 -0.08 -0.55 8.43 7.99 3h4tA1 GLY 257 HA2 0.18 -0.02 0.29 -0.51 4.01 3.95 3h4tA1 GLY 257 HA3 0.13 0.04 0.42 -0.51 4.01 4.10 3h4tA1 TRP 258 H 0.28 0.51 0.27 -0.55 7.97 8.49 3h4tA1 TRP 258 HA 0.01 0.08 0.51 -0.75 4.62 4.46 3h4tA1 TRP 258 HB2 0.02 0.14 0.13 -0.04 3.23 3.48 3h4tA1 TRP 258 HB3 0.01 -0.03 0.13 -0.04 3.23 3.30 3h4tA1 TRP 258 HD1 0.02 -0.04 -0.15 -0.04 7.22 7.01 3h4tA1 TRP 258 HE1 0.04 0.03 -0.00 -0.04 10.20 10.23 3h4tA1 TRP 258 HE3 0.03 0.20 0.15 -0.04 7.59 7.93 3h4tA1 TRP 258 HZ2 0.10 0.06 0.04 -0.04 7.44 7.59 3h4tA1 TRP 258 HZ3 0.06 0.10 -0.15 -0.04 7.13 7.09 3h4tA1 TRP 258 HH2 0.13 0.04 0.02 -0.04 7.19 7.34 3h4tA1 ALA 259 H 0.17 0.08 -0.20 -0.55 8.40 7.91 3h4tA1 ALA 259 HA 0.09 0.06 0.45 -0.75 4.34 4.19 3h4tA1 ALA 259 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 3h4tA1 GLY 260 H 0.10 0.32 -0.54 -0.55 8.43 7.77 3h4tA1 GLY 260 HA2 0.04 0.01 0.19 -0.51 4.01 3.74 3h4tA1 GLY 260 HA3 0.03 0.03 0.34 -0.51 4.01 3.91 3h4tA1 LEU 261 H 0.05 0.42 0.08 -0.55 8.37 8.38 3h4tA1 LEU 261 HA 0.01 0.03 0.44 -0.75 4.35 4.07 3h4tA1 LEU 261 HB2 0.04 0.08 -0.01 -0.04 1.64 1.70 3h4tA1 LEU 261 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 3h4tA1 LEU 261 HG 0.07 0.05 0.00 -0.04 1.64 1.72 3h4tA1 LEU 261 HD13 0.14 0.00 -0.11 -0.04 0.93 0.93 3h4tA1 LEU 261 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3h4tA1 GLY 262 H 0.00 0.15 0.18 -0.55 8.43 8.21 3h4tA1 GLY 262 HA2 -0.01 0.13 0.70 -0.51 4.01 4.32 3h4tA1 GLY 262 HA3 -0.00 0.09 0.27 -0.51 4.01 3.86 3h4tA1 ARG 263 H -0.01 0.12 0.10 -0.55 8.46 8.12 3h4tA1 ARG 263 HA -0.01 0.04 0.39 -0.75 4.34 4.01 3h4tA1 ARG 263 HB2 -0.01 0.03 0.15 -0.04 1.90 2.04 3h4tA1 ARG 263 HB3 -0.02 -0.00 0.08 -0.04 1.80 1.82 3h4tA1 ARG 263 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.62 3h4tA1 ARG 263 HG3 -0.00 -0.02 -0.18 -0.04 1.67 1.42 3h4tA1 ARG 263 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 3h4tA1 ARG 263 HD3 -0.00 0.36 0.07 -0.04 3.22 3.61 3h4tA1 ILE 264 H 0.00 0.10 0.16 -0.55 8.25 7.97 3h4tA1 ILE 264 HA 0.00 0.23 0.84 -0.75 4.18 4.49 3h4tA1 ILE 264 HB 0.00 0.01 0.10 -0.04 1.89 1.96 3h4tA1 ILE 264 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 3h4tA1 ILE 264 HG13 0.01 0.02 -0.24 -0.04 1.21 0.96 3h4tA1 ILE 264 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 3h4tA1 ILE 264 HD13 0.01 0.00 -0.03 -0.04 0.88 0.83 3h4tA1 ASP 265 H 0.00 0.20 0.10 -0.55 8.40 8.16 3h4tA1 ASP 265 HA 0.01 0.17 0.44 -0.75 4.63 4.49 3h4tA1 ASP 265 HB2 0.01 -0.08 0.16 -0.04 2.71 2.76 3h4tA1 ASP 265 HB3 0.01 0.20 -0.02 -0.04 2.70 2.85 3h4tA1 GLU 266 H 0.01 0.18 0.09 -0.55 8.60 8.34 3h4tA1 GLU 266 HA 0.01 0.22 0.67 -0.75 4.29 4.43 3h4tA1 GLU 266 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 3h4tA1 GLU 266 HB3 0.01 0.05 0.17 -0.04 1.99 2.18 3h4tA1 GLU 266 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.20 3h4tA1 GLU 266 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 3h4tA1 GLY 267 H 0.02 -0.02 -0.47 -0.55 8.43 7.41 3h4tA1 GLY 267 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 3h4tA1 GLY 267 HA3 0.03 0.01 0.26 -0.51 4.01 3.81 3h4tA1 ASP 268 H 0.05 0.14 0.20 -0.55 8.40 8.24 3h4tA1 ASP 268 HA 0.08 0.22 0.61 -0.75 4.63 4.80 3h4tA1 ASP 268 HB2 0.08 0.05 0.18 -0.04 2.71 2.99 3h4tA1 ASP 268 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 3h4tA1 ASP 269 H 0.09 -0.05 -0.44 -0.55 8.40 7.45 3h4tA1 ASP 269 HA 0.17 0.24 0.70 -0.75 4.63 4.99 3h4tA1 ASP 269 HB2 0.08 0.06 0.13 -0.04 2.71 2.94 3h4tA1 ASP 269 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 3h4tA1 CYS 270 H 0.13 0.31 -0.35 -0.55 8.50 8.04 3h4tA1 CYS 270 HA 0.05 0.30 0.92 -0.75 4.58 5.10 3h4tA1 CYS 270 HB2 0.03 0.00 -0.12 -0.04 2.97 2.85 3h4tA1 CYS 270 HB3 0.01 0.00 0.05 -0.04 2.97 2.99 3h4tA1 LEU 271 H -0.38 0.66 0.31 -0.55 8.37 8.41 3h4tA1 LEU 271 HA -0.30 0.13 0.74 -0.75 4.35 4.17 3h4tA1 LEU 271 HB2 -1.55 0.11 -0.07 -0.04 1.64 0.08 3h4tA1 LEU 271 HB3 -0.90 -0.02 0.08 -0.04 1.64 0.75 3h4tA1 LEU 271 HG -0.23 0.05 -0.31 -0.04 1.64 1.11 3h4tA1 LEU 271 HD13 -0.15 -0.01 0.00 -0.04 0.93 0.73 3h4tA1 LEU 271 HD23 -0.16 -0.02 -0.20 -0.04 0.89 0.46 3h4tA1 VAL 272 H -0.12 0.18 0.09 -0.55 8.24 7.84 3h4tA1 VAL 272 HA -0.09 0.30 0.94 -0.75 4.13 4.52 3h4tA1 VAL 272 HB -0.05 -0.02 0.13 -0.04 2.12 2.14 3h4tA1 VAL 272 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.86 3h4tA1 VAL 272 HG23 -0.05 -0.04 -0.07 -0.04 0.95 0.75 3h4tA1 VAL 273 H -0.05 0.67 0.34 -0.55 8.24 8.66 3h4tA1 VAL 273 HA -0.02 0.16 0.99 -0.75 4.13 4.50 3h4tA1 VAL 273 HB 0.02 0.01 -0.06 -0.04 2.12 2.05 3h4tA1 VAL 273 HG13 -0.03 0.01 -0.31 -0.04 0.97 0.60 3h4tA1 VAL 273 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 3h4tA1 GLY 274 H 0.01 0.14 0.07 -0.55 8.43 8.10 3h4tA1 GLY 274 HA2 0.04 0.07 0.80 -0.51 4.01 4.41 3h4tA1 GLY 274 HA3 0.03 0.03 0.42 -0.51 4.01 3.98 3h4tA1 GLU 275 H 0.03 0.12 0.12 -0.55 8.60 8.32 3h4tA1 GLU 275 HA 0.01 -0.02 0.46 -0.75 4.29 3.98 3h4tA1 GLU 275 HB2 0.05 -0.03 0.11 -0.04 2.09 2.17 3h4tA1 GLU 275 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 3h4tA1 GLU 275 HG2 0.01 0.03 -0.08 -0.04 2.34 2.26 3h4tA1 GLU 275 HG3 -0.03 0.06 -0.38 -0.04 2.34 1.95 3h4tA1 VAL 276 H -0.11 0.15 0.20 -0.55 8.24 7.92 3h4tA1 VAL 276 HA -0.03 0.21 0.77 -0.75 4.13 4.32 3h4tA1 VAL 276 HB 0.00 0.03 -0.03 -0.04 2.12 2.07 3h4tA1 VAL 276 HG13 0.05 0.07 -0.28 -0.04 0.97 0.77 3h4tA1 VAL 276 HG23 0.07 -0.02 -0.26 -0.04 0.95 0.70 3h4tA1 ASN 277 H -0.05 0.24 0.01 -0.55 8.53 8.19 3h4tA1 ASN 277 HA -0.11 0.06 0.67 -0.75 4.76 4.63 3h4tA1 ASN 277 HB2 -0.04 0.15 -0.01 -0.04 2.88 2.93 3h4tA1 ASN 277 HB3 -0.04 -0.01 0.10 -0.04 2.79 2.80 3h4tA1 ASN 277 HD21 -0.03 0.37 -0.10 -0.04 7.03 7.24 3h4tA1 ASN 277 HD22 -0.03 0.58 -0.08 -0.04 7.74 8.17 3h4tA1 HIS 278 H -0.22 0.26 0.15 -0.55 8.41 8.05 3h4tA1 HIS 278 HA -0.84 0.07 0.36 -0.75 4.63 3.46 3h4tA1 HIS 278 HB2 -0.31 -0.02 0.11 -0.04 3.26 3.00 3h4tA1 HIS 278 HB3 -0.76 0.10 -0.14 -0.04 3.20 2.36 3h4tA1 HIS 278 HD2 -0.64 0.02 -0.16 -0.04 6.97 6.15 3h4tA1 HIS 278 HE1 0.08 -0.14 -0.04 -0.04 7.75 7.61 3h4tA1 GLN 279 H -0.09 0.05 -0.10 -0.55 8.47 7.79 3h4tA1 GLN 279 HA -0.02 0.17 0.32 -0.75 4.36 4.07 3h4tA1 GLN 279 HB2 -0.03 -0.06 0.09 -0.04 2.15 2.11 3h4tA1 GLN 279 HB3 -0.01 0.15 -0.02 -0.04 2.02 2.10 3h4tA1 GLN 279 HG2 0.01 0.12 -0.01 -0.04 2.40 2.48 3h4tA1 GLN 279 HG3 -0.01 -0.16 0.03 -0.04 2.39 2.21 3h4tA1 GLN 279 HE21 -0.00 0.61 0.07 -0.04 6.97 7.60 3h4tA1 GLN 279 HE22 0.00 -0.13 0.00 -0.04 7.69 7.52 3h4tA1 VAL 280 H -0.06 -0.03 -0.37 -0.55 8.24 7.22 3h4tA1 VAL 280 HA -0.01 0.19 0.51 -0.75 4.13 4.08 3h4tA1 VAL 280 HB -0.03 -0.05 0.06 -0.04 2.12 2.05 3h4tA1 VAL 280 HG13 0.00 0.01 -0.14 -0.04 0.97 0.79 3h4tA1 VAL 280 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 3h4tA1 LEU 281 H -0.10 0.47 -0.03 -0.55 8.37 8.17 3h4tA1 LEU 281 HA 0.03 0.08 0.23 -0.75 4.35 3.93 3h4tA1 LEU 281 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 3h4tA1 LEU 281 HB3 -0.20 -0.06 0.03 -0.04 1.64 1.37 3h4tA1 LEU 281 HG 0.15 0.06 -0.35 -0.04 1.64 1.46 3h4tA1 LEU 281 HD13 0.14 0.01 -0.09 -0.04 0.93 0.95 3h4tA1 LEU 281 HD23 0.22 -0.04 -0.15 -0.04 0.89 0.88 3h4tA1 PHE 282 H -0.15 0.63 -0.19 -0.55 8.34 8.08 3h4tA1 PHE 282 HA -0.09 -0.01 0.26 -0.75 4.62 4.02 3h4tA1 PHE 282 HB2 -0.11 0.15 -0.02 -0.04 3.15 3.13 3h4tA1 PHE 282 HB3 -0.13 0.04 -0.01 -0.04 3.06 2.93 3h4tA1 PHE 282 HD2 -0.27 0.08 -0.31 -0.04 7.28 6.74 3h4tA1 PHE 282 HE2 -1.28 -0.07 -0.11 -0.04 7.38 5.87 3h4tA1 PHE 282 HZ -1.52 -0.14 -0.09 -0.04 7.32 5.52 3h4tA1 GLY 283 H 0.07 0.22 -0.54 -0.55 8.43 7.64 3h4tA1 GLY 283 HA2 0.04 0.23 0.62 -0.51 4.01 4.40 3h4tA1 GLY 283 HA3 0.04 -0.01 0.33 -0.51 4.01 3.85 3h4tA1 ARG 284 H 0.08 0.45 -0.37 -0.55 8.46 8.07 3h4tA1 ARG 284 HA 0.04 0.17 0.79 -0.75 4.34 4.59 3h4tA1 ARG 284 HB2 0.06 -0.02 0.05 -0.04 1.90 1.95 3h4tA1 ARG 284 HB3 0.05 -0.06 0.14 -0.04 1.80 1.89 3h4tA1 ARG 284 HG2 0.03 0.02 -0.10 -0.04 1.67 1.58 3h4tA1 ARG 284 HG3 0.03 0.02 -0.41 -0.04 1.67 1.27 3h4tA1 ARG 284 HD2 0.02 -0.04 -0.09 -0.04 3.22 3.07 3h4tA1 ARG 284 HD3 0.03 -0.07 -0.14 -0.04 3.22 3.00 3h4tA1 VAL 285 H 0.08 0.23 -0.13 -0.55 8.24 7.87 3h4tA1 VAL 285 HA 0.08 0.18 0.93 -0.75 4.13 4.57 3h4tA1 VAL 285 HB 0.12 0.07 0.15 -0.04 2.12 2.42 3h4tA1 VAL 285 HG13 0.21 0.00 -0.19 -0.04 0.97 0.95 3h4tA1 VAL 285 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.83 3h4tA1 ALA 286 H 0.05 0.64 0.08 -0.55 8.40 8.63 3h4tA1 ALA 286 HA 0.02 0.12 0.57 -0.75 4.34 4.29 3h4tA1 ALA 286 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 3h4tA1 ALA 287 H 0.04 0.19 0.13 -0.55 8.40 8.21 3h4tA1 ALA 287 HA -0.03 0.33 0.42 -0.75 4.34 4.31 3h4tA1 ALA 287 HB3 0.00 0.01 -0.18 -0.04 1.41 1.20 3h4tA1 VAL 288 H -0.06 0.69 0.25 -0.55 8.24 8.56 3h4tA1 VAL 288 HA 0.03 0.14 1.00 -0.75 4.13 4.54 3h4tA1 VAL 288 HB -0.30 0.04 0.03 -0.04 2.12 1.84 3h4tA1 VAL 288 HG13 -0.42 -0.06 -0.26 -0.04 0.97 0.18 3h4tA1 VAL 288 HG23 -0.69 0.02 -0.20 -0.04 0.95 0.04 3h4tA1 VAL 289 H 0.08 0.86 0.32 -0.55 8.24 8.95 3h4tA1 VAL 289 HA -0.07 0.28 1.02 -0.75 4.13 4.61 3h4tA1 VAL 289 HB -0.03 -0.06 0.28 -0.04 2.12 2.26 3h4tA1 VAL 289 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.74 3h4tA1 VAL 289 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 3h4tA1 HIS 290 H -0.31 0.65 0.39 -0.55 8.41 8.59 3h4tA1 HIS 290 HA -0.28 0.45 0.90 -0.75 4.63 4.94 3h4tA1 HIS 290 HB2 0.03 -0.22 0.09 -0.04 3.26 3.12 3h4tA1 HIS 290 HB3 -0.07 0.13 -0.41 -0.04 3.20 2.81 3h4tA1 HIS 290 HD2 -0.20 0.20 -0.31 -0.04 6.97 6.61 3h4tA1 HIS 290 HE1 -0.14 0.02 -0.14 -0.04 7.75 7.45 3h4tA1 HIS 291 H 0.46 0.07 0.20 -0.55 8.41 8.59 3h4tA1 HIS 291 HA 0.01 0.43 0.48 -0.75 4.63 4.80 3h4tA1 HIS 291 HB2 0.16 -0.05 0.19 -0.04 3.26 3.52 3h4tA1 HIS 291 HB3 0.21 0.12 0.19 -0.04 3.20 3.67 3h4tA1 HIS 291 HD2 0.05 -0.02 0.00 -0.04 6.97 6.96 3h4tA1 HIS 291 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.67 3h4tA1 GLY 292 H 0.15 0.06 -0.22 -0.55 8.43 7.86 3h4tA1 GLY 292 HA2 0.00 0.07 0.14 -0.51 4.01 3.72 3h4tA1 GLY 292 HA3 -0.03 0.15 0.32 -0.51 4.01 3.94 3h4tA1 GLY 293 H -0.21 0.11 -0.09 -0.55 8.43 7.68 3h4tA1 GLY 293 HA2 -0.17 -0.00 0.30 -0.51 4.01 3.62 3h4tA1 GLY 293 HA3 -0.56 -0.03 0.16 -0.51 4.01 3.06 3h4tA1 ALA 294 H -0.25 0.12 0.09 -0.55 8.40 7.81 3h4tA1 ALA 294 HA -1.30 0.19 0.37 -0.75 4.34 2.85 3h4tA1 ALA 294 HB3 -0.21 0.04 0.08 -0.04 1.41 1.28 3h4tA1 GLY 295 H -0.15 -0.03 -0.15 -0.55 8.43 7.55 3h4tA1 GLY 295 HA2 -0.09 0.21 0.38 -0.51 4.01 4.00 3h4tA1 GLY 295 HA3 -0.06 0.03 0.24 -0.51 4.01 3.71 3h4tA1 THR 296 H -0.12 -0.09 -0.27 -0.55 8.28 7.25 3h4tA1 THR 296 HA -0.03 0.12 0.41 -0.75 4.39 4.13 3h4tA1 THR 296 HB -0.23 -0.05 0.03 -0.04 4.32 4.03 3h4tA1 THR 296 HG23 -0.31 0.04 -0.12 -0.04 1.22 0.79 3h4tA1 THR 297 H -0.28 0.60 -0.22 -0.55 8.28 7.83 3h4tA1 THR 297 HA -0.27 0.06 0.29 -0.75 4.39 3.71 3h4tA1 THR 297 HB -0.26 0.07 0.03 -0.04 4.32 4.12 3h4tA1 THR 297 HG23 0.11 0.02 -0.10 -0.04 1.22 1.21 3h4tA1 THR 298 H -0.15 0.42 -0.27 -0.55 8.28 7.72 3h4tA1 THR 298 HA -0.03 0.05 0.39 -0.75 4.39 4.04 3h4tA1 THR 298 HB -0.05 0.04 0.14 -0.04 4.32 4.40 3h4tA1 THR 298 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.07 3h4tA1 ALA 299 H -0.05 0.44 -0.18 -0.55 8.40 8.07 3h4tA1 ALA 299 HA 0.03 0.06 0.35 -0.75 4.34 4.03 3h4tA1 ALA 299 HB3 0.11 -0.03 0.02 -0.04 1.41 1.47 3h4tA1 VAL 300 H -0.19 0.53 -0.15 -0.55 8.24 7.89 3h4tA1 VAL 300 HA -0.31 0.03 0.36 -0.75 4.13 3.46 3h4tA1 VAL 300 HB -0.34 0.02 0.05 -0.04 2.12 1.81 3h4tA1 VAL 300 HG13 -0.31 0.03 -0.17 -0.04 0.97 0.48 3h4tA1 VAL 300 HG23 -1.10 0.01 -0.07 -0.04 0.95 -0.25 3h4tA1 THR 301 H -0.09 0.50 -0.17 -0.55 8.28 7.96 3h4tA1 THR 301 HA -0.05 0.11 0.32 -0.75 4.39 4.03 3h4tA1 THR 301 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 3h4tA1 THR 301 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 3h4tA1 ARG 302 H -0.01 0.52 -0.12 -0.55 8.46 8.29 3h4tA1 ARG 302 HA -0.00 0.13 0.49 -0.75 4.34 4.21 3h4tA1 ARG 302 HB2 0.01 -0.09 0.07 -0.04 1.90 1.84 3h4tA1 ARG 302 HB3 0.01 -0.03 0.10 -0.04 1.80 1.84 3h4tA1 ARG 302 HG2 0.01 -0.15 -0.08 -0.04 1.67 1.41 3h4tA1 ARG 302 HG3 0.01 0.03 -0.22 -0.04 1.67 1.45 3h4tA1 ARG 302 HD2 0.00 0.20 0.18 -0.04 3.22 3.56 3h4tA1 ARG 302 HD3 0.01 0.05 -0.02 -0.04 3.22 3.21 3h4tA1 ALA 303 H 0.02 0.33 -0.35 -0.55 8.40 7.84 3h4tA1 ALA 303 HA 0.03 0.04 0.46 -0.75 4.34 4.11 3h4tA1 ALA 303 HB3 0.09 -0.03 -0.08 -0.04 1.41 1.35 3h4tA1 GLY 304 H -0.02 0.27 -0.41 -0.55 8.43 7.72 3h4tA1 GLY 304 HA2 -0.02 0.15 0.16 -0.51 4.01 3.79 3h4tA1 GLY 304 HA3 -0.01 0.03 0.39 -0.51 4.01 3.91 3h4tA1 ALA 305 H -0.06 0.16 -0.14 -0.55 8.40 7.82 3h4tA1 ALA 305 HA -0.03 0.25 0.70 -0.75 4.34 4.50 3h4tA1 ALA 305 HB3 -0.12 0.01 -0.05 -0.04 1.41 1.22 3h4tA1 PRO 306 HA -0.03 0.30 0.68 -0.51 4.44 4.88 3h4tA1 PRO 306 HB2 -0.02 -0.00 0.12 -0.04 2.28 2.34 3h4tA1 PRO 306 HB3 -0.02 -0.06 0.13 -0.04 2.02 2.03 3h4tA1 PRO 306 HG2 -0.01 0.12 0.17 -0.04 2.03 2.27 3h4tA1 PRO 306 HG3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 3h4tA1 PRO 306 HD2 -0.02 0.26 0.22 -0.04 3.68 4.10 3h4tA1 PRO 306 HD3 -0.02 0.25 0.32 -0.04 3.65 4.16 3h4tA1 GLN 307 H -0.03 0.34 0.47 -0.55 8.47 8.71 3h4tA1 GLN 307 HA -0.03 0.25 1.03 -0.75 4.36 4.85 3h4tA1 GLN 307 HB2 -0.02 -0.16 -0.12 -0.04 2.15 1.81 3h4tA1 GLN 307 HB3 0.06 -0.08 -0.06 -0.04 2.02 1.90 3h4tA1 GLN 307 HG2 -0.06 0.25 -0.32 -0.04 2.40 2.23 3h4tA1 GLN 307 HG3 -0.02 0.19 -0.10 -0.04 2.39 2.42 3h4tA1 GLN 307 HE21 -0.02 -0.07 -0.09 -0.04 6.97 6.75 3h4tA1 GLN 307 HE22 -0.03 0.19 -0.15 -0.04 7.69 7.65 3h4tA1 VAL 308 H -0.05 0.69 0.34 -0.55 8.24 8.66 3h4tA1 VAL 308 HA -0.04 0.17 0.65 -0.75 4.13 4.16 3h4tA1 VAL 308 HB -0.04 -0.08 0.14 -0.04 2.12 2.11 3h4tA1 VAL 308 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 3h4tA1 VAL 308 HG23 0.00 0.02 -0.24 -0.04 0.95 0.70 3h4tA1 VAL 309 H -0.08 0.71 0.27 -0.55 8.24 8.58 3h4tA1 VAL 309 HA -0.46 0.15 0.85 -0.75 4.13 3.92 3h4tA1 VAL 309 HB -0.08 -0.02 0.17 -0.04 2.12 2.15 3h4tA1 VAL 309 HG13 -0.16 -0.04 -0.28 -0.04 0.97 0.45 3h4tA1 VAL 309 HG23 -0.22 0.02 -0.18 -0.04 0.95 0.53 3h4tA1 VAL 310 H -0.14 0.71 0.24 -0.55 8.24 8.50 3h4tA1 VAL 310 HA 0.08 0.23 0.78 -0.75 4.13 4.47 3h4tA1 VAL 310 HB 0.17 -0.07 0.09 -0.04 2.12 2.27 3h4tA1 VAL 310 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 3h4tA1 VAL 310 HG23 -0.09 -0.00 -0.24 -0.04 0.95 0.58 3h4tA1 PRO 311 HA 0.11 0.20 0.39 -0.51 4.44 4.63 3h4tA1 PRO 311 HB2 0.08 -0.04 -0.26 -0.04 2.28 2.02 3h4tA1 PRO 311 HB3 0.07 0.05 -0.43 -0.04 2.02 1.67 3h4tA1 PRO 311 HG2 0.07 0.00 -0.07 -0.04 2.03 2.00 3h4tA1 PRO 311 HG3 0.05 0.02 -0.06 -0.04 2.03 2.00 3h4tA1 PRO 311 HD2 0.11 0.27 0.04 -0.04 3.68 4.07 3h4tA1 PRO 311 HD3 0.04 0.17 -0.28 -0.04 3.65 3.54 3h4tA1 GLN 312 H 0.15 0.01 0.27 -0.55 8.47 8.35 3h4tA1 GLN 312 HA 0.09 0.23 0.86 -0.75 4.36 4.78 3h4tA1 GLN 312 HB2 0.15 -0.15 0.17 -0.04 2.15 2.27 3h4tA1 GLN 312 HB3 0.08 -0.03 0.03 -0.04 2.02 2.06 3h4tA1 GLN 312 HG2 0.28 0.03 0.10 -0.04 2.40 2.77 3h4tA1 GLN 312 HG3 0.14 0.23 0.07 -0.04 2.39 2.78 3h4tA1 GLN 312 HE21 0.07 0.50 0.07 -0.04 6.97 7.56 3h4tA1 GLN 312 HE22 0.24 0.36 -0.18 -0.04 7.69 8.07 3h4tA1 LYS 313 H 0.12 0.09 0.23 -0.55 8.42 8.30 3h4tA1 LYS 313 HA 0.08 0.23 0.63 -0.75 4.32 4.50 3h4tA1 LYS 313 HB2 0.07 -0.09 0.18 -0.04 1.87 1.99 3h4tA1 LYS 313 HB3 0.07 0.19 -0.12 -0.04 1.79 1.88 3h4tA1 LYS 313 HG2 0.10 -0.01 -0.08 -0.04 1.46 1.43 3h4tA1 LYS 313 HG3 0.10 -0.08 -0.16 -0.04 1.46 1.28 3h4tA1 LYS 313 HD2 0.07 -0.08 -0.01 -0.04 1.69 1.63 3h4tA1 LYS 313 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 3h4tA1 LYS 313 HE2 0.06 0.08 -0.01 -0.04 2.99 3.09 3h4tA1 LYS 313 HE3 0.06 0.01 0.02 -0.04 2.99 3.04 3h4tA1 ALA 314 H 0.08 0.16 0.16 -0.55 8.40 8.26 3h4tA1 ALA 314 HA 0.12 0.09 0.36 -0.75 4.34 4.16 3h4tA1 ALA 314 HB3 0.14 0.01 0.15 -0.04 1.41 1.68 3h4tA1 ASP 315 H 0.08 0.18 0.04 -0.55 8.40 8.16 3h4tA1 ASP 315 HA 0.06 0.09 0.38 -0.75 4.63 4.40 3h4tA1 ASP 315 HB2 0.20 0.00 0.20 -0.04 2.71 3.08 3h4tA1 ASP 315 HB3 0.17 -0.00 0.14 -0.04 2.70 2.97 3h4tA1 GLN 316 H 0.14 0.52 0.13 -0.55 8.47 8.71 3h4tA1 GLN 316 HA 0.22 0.22 0.29 -0.75 4.36 4.35 3h4tA1 GLN 316 HB2 0.12 0.10 0.20 -0.04 2.15 2.52 3h4tA1 GLN 316 HB3 0.09 0.24 0.13 -0.04 2.02 2.44 3h4tA1 GLN 316 HG2 0.02 -0.38 -0.70 -0.04 2.40 1.31 3h4tA1 GLN 316 HG3 0.12 -0.10 -0.07 -0.04 2.39 2.30 3h4tA1 GLN 316 HE21 0.22 0.06 0.02 -0.04 6.97 7.22 3h4tA1 GLN 316 HE22 0.16 -0.12 -0.02 -0.04 7.69 7.67 3h4tA1 PRO 317 HA 0.05 0.11 0.50 -0.51 4.44 4.59 3h4tA1 PRO 317 HB2 0.06 0.01 -0.07 -0.04 2.28 2.25 3h4tA1 PRO 317 HB3 0.04 0.08 0.01 -0.04 2.02 2.12 3h4tA1 PRO 317 HG2 0.07 0.10 -0.09 -0.04 2.03 2.06 3h4tA1 PRO 317 HG3 0.07 0.08 -0.12 -0.04 2.03 2.02 3h4tA1 PRO 317 HD2 0.10 0.10 -0.45 -0.04 3.68 3.39 3h4tA1 PRO 317 HD3 0.10 0.11 -0.16 -0.04 3.65 3.66 3h4tA1 TYR 318 H 0.16 0.11 -0.42 -0.55 8.29 7.59 3h4tA1 TYR 318 HA -0.10 0.07 0.43 -0.75 4.56 4.21 3h4tA1 TYR 318 HB2 -0.12 -0.07 0.10 -0.04 3.06 2.94 3h4tA1 TYR 318 HB3 -0.17 0.27 0.20 -0.04 2.98 3.23 3h4tA1 TYR 318 HD2 -0.84 -0.01 -0.04 -0.04 7.15 6.22 3h4tA1 TYR 318 HE2 -0.47 0.04 -0.03 -0.04 6.85 6.35 3h4tA1 TYR 319 H 0.20 0.32 -0.08 -0.55 8.29 8.18 3h4tA1 TYR 319 HA -0.17 0.09 0.46 -0.75 4.56 4.18 3h4tA1 TYR 319 HB2 0.02 0.23 0.21 -0.04 3.06 3.49 3h4tA1 TYR 319 HB3 0.00 -0.07 -0.00 -0.04 2.98 2.87 3h4tA1 TYR 319 HD2 0.06 0.09 -0.02 -0.04 7.15 7.24 3h4tA1 TYR 319 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 3h4tA1 ALA 320 H 0.05 0.52 -0.08 -0.55 8.40 8.35 3h4tA1 ALA 320 HA -0.02 -0.00 0.43 -0.75 4.34 3.99 3h4tA1 ALA 320 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3h4tA1 GLY 321 H -0.09 0.55 -0.19 -0.55 8.43 8.15 3h4tA1 GLY 321 HA2 -0.08 -0.01 0.40 -0.51 4.01 3.82 3h4tA1 GLY 321 HA3 -0.13 0.06 0.31 -0.51 4.01 3.74 3h4tA1 ARG 322 H -0.30 0.44 -0.11 -0.55 8.46 7.93 3h4tA1 ARG 322 HA -0.20 0.04 0.48 -0.75 4.34 3.91 3h4tA1 ARG 322 HB2 -0.24 -0.03 0.19 -0.04 1.90 1.77 3h4tA1 ARG 322 HB3 -0.18 0.09 0.08 -0.04 1.80 1.75 3h4tA1 ARG 322 HG2 -1.11 0.12 0.09 -0.04 1.67 0.73 3h4tA1 ARG 322 HG3 -0.87 0.00 0.07 -0.04 1.67 0.83 3h4tA1 ARG 322 HD2 -0.33 -0.10 0.01 -0.04 3.22 2.77 3h4tA1 ARG 322 HD3 -0.45 -0.10 0.05 -0.04 3.22 2.68 3h4tA1 VAL 323 H -0.06 0.57 -0.14 -0.55 8.24 8.06 3h4tA1 VAL 323 HA -0.02 0.05 0.37 -0.75 4.13 3.76 3h4tA1 VAL 323 HB -0.02 0.10 0.04 -0.04 2.12 2.20 3h4tA1 VAL 323 HG13 -0.02 -0.01 -0.39 -0.04 0.97 0.51 3h4tA1 VAL 323 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 3h4tA1 ALA 324 H -0.05 0.49 -0.20 -0.55 8.40 8.10 3h4tA1 ALA 324 HA -0.03 0.21 0.49 -0.75 4.34 4.26 3h4tA1 ALA 324 HB3 -0.04 -0.03 0.13 -0.04 1.41 1.43 3h4tA1 ASP 325 H -0.07 0.59 -0.10 -0.55 8.40 8.27 3h4tA1 ASP 325 HA -0.04 -0.02 0.42 -0.75 4.63 4.23 3h4tA1 ASP 325 HB2 -0.07 -0.04 0.13 -0.04 2.71 2.70 3h4tA1 ASP 325 HB3 -0.08 0.10 0.17 -0.04 2.70 2.85 3h4tA1 LEU 326 H -0.05 0.53 -0.18 -0.55 8.37 8.13 3h4tA1 LEU 326 HA -0.03 0.04 0.51 -0.75 4.35 4.12 3h4tA1 LEU 326 HB2 -0.03 0.02 0.11 -0.04 1.64 1.70 3h4tA1 LEU 326 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 3h4tA1 LEU 326 HG -0.04 0.04 0.02 -0.04 1.64 1.61 3h4tA1 LEU 326 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3h4tA1 LEU 326 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 3h4tA1 GLY 327 H -0.03 0.30 -0.45 -0.55 8.43 7.71 3h4tA1 GLY 327 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 3h4tA1 GLY 327 HA3 -0.02 0.04 0.45 -0.51 4.01 3.97 3h4tA1 VAL 328 H -0.02 0.31 -0.05 -0.55 8.24 7.92 3h4tA1 VAL 328 HA -0.02 0.23 0.80 -0.75 4.13 4.39 3h4tA1 VAL 328 HB -0.02 0.04 0.07 -0.04 2.12 2.16 3h4tA1 VAL 328 HG13 -0.02 0.02 -0.35 -0.04 0.97 0.58 3h4tA1 VAL 328 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 3h4tA1 GLY 329 H -0.02 0.29 -0.04 -0.55 8.43 8.11 3h4tA1 GLY 329 HA2 -0.02 0.14 0.47 -0.51 4.01 4.08 3h4tA1 GLY 329 HA3 -0.02 -0.05 0.37 -0.51 4.01 3.80 3h4tA1 VAL 330 H -0.02 0.60 0.26 -0.55 8.24 8.53 3h4tA1 VAL 330 HA -0.02 0.15 0.81 -0.75 4.13 4.33 3h4tA1 VAL 330 HB 0.00 -0.03 0.16 -0.04 2.12 2.21 3h4tA1 VAL 330 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.66 3h4tA1 VAL 330 HG23 -0.00 0.05 -0.07 -0.04 0.95 0.88 3h4tA1 ALA 331 H -0.02 0.21 0.11 -0.55 8.40 8.15 3h4tA1 ALA 331 HA -0.01 0.08 0.85 -0.75 4.34 4.51 3h4tA1 ALA 331 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 3h4tA1 HIS 332 H 0.09 0.56 0.18 -0.55 8.41 8.70 3h4tA1 HIS 332 HA -0.01 -0.03 0.42 -0.75 4.63 4.26 3h4tA1 HIS 332 HB2 -0.01 -0.04 -0.04 -0.04 3.26 3.14 3h4tA1 HIS 332 HB3 0.01 0.12 0.13 -0.04 3.20 3.41 3h4tA1 HIS 332 HD2 0.01 0.05 -0.20 -0.04 6.97 6.78 3h4tA1 HIS 332 HE1 0.02 0.01 -0.57 -0.04 7.75 7.17 3h4tA1 ASP 333 H -0.58 0.08 0.10 -0.55 8.40 7.45 3h4tA1 ASP 333 HA -0.09 0.09 0.51 -0.75 4.63 4.39 3h4tA1 ASP 333 HB2 -0.14 0.05 0.12 -0.04 2.71 2.70 3h4tA1 ASP 333 HB3 -0.24 -0.06 0.21 -0.04 2.70 2.57 3h4tA1 GLY 334 H 0.05 0.36 0.14 -0.55 8.43 8.44 3h4tA1 GLY 334 HA2 0.07 0.01 0.30 -0.51 4.01 3.88 3h4tA1 GLY 334 HA3 0.08 0.13 0.73 -0.51 4.01 4.45 3h4tA1 PRO 335 HA 0.10 0.23 0.34 -0.51 4.44 4.60 3h4tA1 PRO 335 HB2 0.04 -0.07 0.04 -0.04 2.28 2.24 3h4tA1 PRO 335 HB3 0.06 0.18 0.20 -0.04 2.02 2.42 3h4tA1 PRO 335 HG2 0.04 -0.01 0.02 -0.04 2.03 2.04 3h4tA1 PRO 335 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 3h4tA1 PRO 335 HD2 0.07 0.09 0.19 -0.04 3.68 3.98 3h4tA1 PRO 335 HD3 0.06 0.10 0.17 -0.04 3.65 3.94 3h4tA1 THR 336 H 0.11 0.13 -0.36 -0.55 8.28 7.61 3h4tA1 THR 336 HA -0.02 0.22 0.93 -0.75 4.39 4.77 3h4tA1 THR 336 HB 0.04 -0.02 0.10 -0.04 4.32 4.39 3h4tA1 THR 336 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.11 3h4tA1 PRO 337 HA 0.14 0.03 0.45 -0.51 4.44 4.55 3h4tA1 PRO 337 HB2 -0.07 -0.00 -0.16 -0.04 2.28 2.00 3h4tA1 PRO 337 HB3 -0.23 -0.02 -0.03 -0.04 2.02 1.70 3h4tA1 PRO 337 HG2 -0.14 0.03 -0.08 -0.04 2.03 1.80 3h4tA1 PRO 337 HG3 -0.80 0.09 -0.14 -0.04 2.03 1.14 3h4tA1 PRO 337 HD2 -0.07 0.05 0.08 -0.04 3.68 3.71 3h4tA1 PRO 337 HD3 -0.10 0.32 -0.19 -0.04 3.65 3.64 3h4tA1 THR 338 H 0.12 0.04 0.17 -0.55 8.28 8.06 3h4tA1 THR 338 HA 0.03 0.27 0.71 -0.75 4.39 4.64 3h4tA1 THR 338 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 3h4tA1 THR 338 HG23 0.04 0.07 -0.00 -0.04 1.22 1.29 3h4tA1 VAL 339 H 0.02 0.20 0.10 -0.55 8.24 8.02 3h4tA1 VAL 339 HA 0.03 0.19 0.43 -0.75 4.13 4.02 3h4tA1 VAL 339 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 3h4tA1 VAL 339 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 3h4tA1 VAL 339 HG23 0.02 0.04 0.04 -0.04 0.95 1.00 3h4tA1 GLU 340 H 0.03 0.06 -0.13 -0.55 8.60 8.02 3h4tA1 GLU 340 HA 0.03 0.15 0.35 -0.75 4.29 4.06 3h4tA1 GLU 340 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 3h4tA1 GLU 340 HB3 0.02 0.09 -0.00 -0.04 1.99 2.05 3h4tA1 GLU 340 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 3h4tA1 GLU 340 HG3 0.02 0.08 0.01 -0.04 2.34 2.40 3h4tA1 SER 341 H 0.07 -0.02 -0.22 -0.55 8.46 7.74 3h4tA1 SER 341 HA 0.05 0.13 0.39 -0.75 4.49 4.31 3h4tA1 SER 341 HB2 0.08 0.08 0.06 -0.04 3.95 4.12 3h4tA1 SER 341 HB3 0.08 0.00 0.10 -0.04 3.93 4.07 3h4tA1 LEU 342 H 0.09 0.57 -0.12 -0.55 8.37 8.36 3h4tA1 LEU 342 HA 0.11 0.05 0.48 -0.75 4.35 4.24 3h4tA1 LEU 342 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 3h4tA1 LEU 342 HB3 0.03 0.08 0.00 -0.04 1.64 1.71 3h4tA1 LEU 342 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 3h4tA1 LEU 342 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3h4tA1 LEU 342 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 3h4tA1 SER 343 H 0.04 0.60 -0.12 -0.55 8.46 8.43 3h4tA1 SER 343 HA 0.03 0.11 0.41 -0.75 4.49 4.29 3h4tA1 SER 343 HB2 0.03 0.00 0.14 -0.04 3.95 4.07 3h4tA1 SER 343 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 3h4tA1 ALA 344 H 0.04 0.47 -0.21 -0.55 8.40 8.16 3h4tA1 ALA 344 HA 0.02 0.04 0.41 -0.75 4.34 4.05 3h4tA1 ALA 344 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 3h4tA1 ALA 345 H 0.06 0.43 -0.19 -0.55 8.40 8.15 3h4tA1 ALA 345 HA 0.02 0.01 0.40 -0.75 4.34 4.02 3h4tA1 ALA 345 HB3 0.09 0.00 0.07 -0.04 1.41 1.53 3h4tA1 LEU 346 H 0.03 0.64 -0.17 -0.55 8.37 8.32 3h4tA1 LEU 346 HA 0.01 0.01 0.37 -0.75 4.35 3.99 3h4tA1 LEU 346 HB2 0.02 0.10 0.09 -0.04 1.64 1.81 3h4tA1 LEU 346 HB3 0.02 0.03 -0.12 -0.04 1.64 1.53 3h4tA1 LEU 346 HG 0.02 -0.03 -0.06 -0.04 1.64 1.52 3h4tA1 LEU 346 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 3h4tA1 LEU 346 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 3h4tA1 ALA 347 H 0.02 0.57 -0.17 -0.55 8.40 8.27 3h4tA1 ALA 347 HA 0.01 0.06 0.38 -0.75 4.34 4.04 3h4tA1 ALA 347 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3h4tA1 THR 348 H 0.01 0.42 -0.25 -0.55 8.28 7.92 3h4tA1 THR 348 HA -0.00 -0.02 0.46 -0.75 4.39 4.08 3h4tA1 THR 348 HB 0.00 0.15 0.13 -0.04 4.32 4.56 3h4tA1 THR 348 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3h4tA1 ALA 349 H 0.00 0.44 -0.19 -0.55 8.40 8.10 3h4tA1 ALA 349 HA -0.01 0.01 0.41 -0.75 4.34 4.00 3h4tA1 ALA 349 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.32 3h4tA1 LEU 350 H 0.00 0.29 -0.60 -0.55 8.37 7.52 3h4tA1 LEU 350 HA 0.00 0.25 0.81 -0.75 4.35 4.65 3h4tA1 LEU 350 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 3h4tA1 LEU 350 HB3 0.01 -0.06 0.13 -0.04 1.64 1.67 3h4tA1 LEU 350 HG 0.01 0.00 -0.27 -0.04 1.64 1.34 3h4tA1 LEU 350 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.70 3h4tA1 LEU 350 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 3h4tA1 THR 351 H -0.00 0.24 -0.24 -0.55 8.28 7.73 3h4tA1 THR 351 HA -0.00 0.15 0.60 -0.75 4.39 4.38 3h4tA1 THR 351 HB -0.00 -0.10 0.17 -0.04 4.32 4.34 3h4tA1 THR 351 HG23 -0.00 0.05 0.11 -0.04 1.22 1.34 3h4tA1 PRO 352 HA -0.00 0.17 0.53 -0.51 4.44 4.63 3h4tA1 PRO 352 HB2 -0.00 -0.03 0.06 -0.04 2.28 2.27 3h4tA1 PRO 352 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 3h4tA1 PRO 352 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 3h4tA1 PRO 352 HG3 -0.00 0.11 0.13 -0.04 2.03 2.23 3h4tA1 PRO 352 HD2 -0.00 0.01 0.26 -0.04 3.68 3.91 3h4tA1 PRO 352 HD3 -0.00 0.23 0.28 -0.04 3.65 4.12 3h4tA1 GLY 353 H -0.00 0.10 -0.15 -0.55 8.43 7.83 3h4tA1 GLY 353 HA2 -0.00 0.06 0.40 -0.51 4.01 3.96 3h4tA1 GLY 353 HA3 -0.01 0.04 0.30 -0.51 4.01 3.84 3h4tA1 ILE 354 H -0.01 0.10 -0.13 -0.55 8.25 7.67 3h4tA1 ILE 354 HA -0.01 0.10 0.49 -0.75 4.18 4.00 3h4tA1 ILE 354 HB -0.01 -0.05 0.10 -0.04 1.89 1.88 3h4tA1 ILE 354 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.41 3h4tA1 ILE 354 HG13 -0.01 0.16 0.10 -0.04 1.21 1.42 3h4tA1 ILE 354 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 3h4tA1 ILE 354 HD13 -0.01 -0.05 -0.27 -0.04 0.88 0.51 3h4tA1 ARG 355 H -0.01 0.38 -0.26 -0.55 8.46 8.02 3h4tA1 ARG 355 HA -0.01 0.14 0.56 -0.75 4.34 4.28 3h4tA1 ARG 355 HB2 -0.00 0.10 0.11 -0.04 1.90 2.07 3h4tA1 ARG 355 HB3 -0.00 0.04 0.19 -0.04 1.80 1.98 3h4tA1 ARG 355 HG2 -0.00 -0.06 -0.17 -0.04 1.67 1.39 3h4tA1 ARG 355 HG3 -0.00 0.10 0.10 -0.04 1.67 1.82 3h4tA1 ARG 355 HD2 0.00 0.06 0.03 -0.04 3.22 3.27 3h4tA1 ARG 355 HD3 -0.00 -0.09 0.03 -0.04 3.22 3.12 3h4tA1 ALA 356 H -0.01 0.44 -0.11 -0.55 8.40 8.17 3h4tA1 ALA 356 HA -0.01 0.03 0.51 -0.75 4.34 4.12 3h4tA1 ALA 356 HB3 -0.00 0.00 0.15 -0.04 1.41 1.51 3h4tA1 ARG 357 H -0.01 0.53 -0.01 -0.55 8.46 8.42 3h4tA1 ARG 357 HA -0.01 -0.05 0.46 -0.75 4.34 3.98 3h4tA1 ARG 357 HB2 -0.01 0.12 0.23 -0.04 1.90 2.20 3h4tA1 ARG 357 HB3 -0.01 0.03 0.00 -0.04 1.80 1.78 3h4tA1 ARG 357 HG2 -0.01 -0.10 0.06 -0.04 1.67 1.57 3h4tA1 ARG 357 HG3 -0.01 0.14 0.07 -0.04 1.67 1.83 3h4tA1 ARG 357 HD2 -0.01 0.05 0.07 -0.04 3.22 3.29 3h4tA1 ARG 357 HD3 -0.01 -0.13 0.02 -0.04 3.22 3.06 3h4tA1 ALA 358 H -0.01 0.70 -0.09 -0.55 8.40 8.45 3h4tA1 ALA 358 HA -0.02 -0.09 0.37 -0.75 4.34 3.85 3h4tA1 ALA 358 HB3 -0.02 0.04 -0.11 -0.04 1.41 1.28 3h4tA1 ALA 359 H -0.01 0.53 -0.13 -0.55 8.40 8.24 3h4tA1 ALA 359 HA -0.01 0.07 0.50 -0.75 4.34 4.15 3h4tA1 ALA 359 HB3 -0.00 0.01 0.17 -0.04 1.41 1.54 3h4tA1 ALA 360 H -0.01 0.51 -0.20 -0.55 8.40 8.15 3h4tA1 ALA 360 HA -0.00 -0.01 0.45 -0.75 4.34 4.02 3h4tA1 ALA 360 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 3h4tA1 VAL 361 H -0.01 0.63 -0.02 -0.55 8.24 8.30 3h4tA1 VAL 361 HA -0.01 -0.04 0.40 -0.75 4.13 3.73 3h4tA1 VAL 361 HB -0.01 0.13 0.10 -0.04 2.12 2.30 3h4tA1 VAL 361 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.77 3h4tA1 VAL 361 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 3h4tA1 ALA 362 H -0.01 0.51 -0.32 -0.55 8.40 8.04 3h4tA1 ALA 362 HA -0.01 0.04 0.37 -0.75 4.34 3.98 3h4tA1 ALA 362 HB3 -0.00 0.12 0.06 -0.04 1.41 1.54 3h4tA1 GLY 363 H -0.00 0.38 -0.29 -0.55 8.43 7.96 3h4tA1 GLY 363 HA2 -0.00 0.03 0.39 -0.51 4.01 3.91 3h4tA1 GLY 363 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.80 3h4tA1 THR 364 H -0.00 0.56 -0.46 -0.55 8.28 7.84 3h4tA1 THR 364 HA -0.00 0.09 0.70 -0.75 4.39 4.43 3h4tA1 THR 364 HB -0.00 -0.13 0.12 -0.04 4.32 4.27 3h4tA1 THR 364 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 3h4tA1 ILE 365 H 0.00 0.54 -0.19 -0.55 8.25 8.04 3h4tA1 ILE 365 HA 0.01 -0.12 0.67 -0.75 4.18 3.98 3h4tA1 ILE 365 HB 0.00 0.19 0.15 -0.04 1.89 2.20 3h4tA1 ILE 365 HG12 -0.00 0.31 -0.05 -0.04 1.49 1.72 3h4tA1 ILE 365 HG13 -0.00 -0.07 -0.21 -0.04 1.21 0.88 3h4tA1 ILE 365 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 3h4tA1 ILE 365 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.63 3h4tA1 ARG 366 H 0.01 0.03 0.22 -0.55 8.46 8.16 3h4tA1 ARG 366 HA 0.01 0.19 0.56 -0.75 4.34 4.35 3h4tA1 ARG 366 HB2 0.01 -0.06 0.16 -0.04 1.90 1.97 3h4tA1 ARG 366 HB3 0.01 -0.17 0.09 -0.04 1.80 1.69 3h4tA1 ARG 366 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 3h4tA1 ARG 366 HG3 0.00 0.12 0.02 -0.04 1.67 1.77 3h4tA1 ARG 366 HD2 -0.00 0.05 0.02 -0.04 3.22 3.25 3h4tA1 ARG 366 HD3 0.00 -0.03 0.04 -0.04 3.22 3.20 3h4tA1 THR 367 H 0.01 0.18 0.19 -0.55 8.28 8.10 3h4tA1 THR 367 HA 0.03 0.19 0.92 -0.75 4.39 4.77 3h4tA1 THR 367 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 3h4tA1 THR 367 HG23 0.01 0.05 -0.17 -0.04 1.22 1.07 3h4tA1 ASP 368 H 0.01 0.10 0.02 -0.55 8.40 7.98 3h4tA1 ASP 368 HA -0.01 0.23 0.73 -0.75 4.63 4.82 3h4tA1 ASP 368 HB2 -0.03 0.01 0.19 -0.04 2.71 2.84 3h4tA1 ASP 368 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 3h4tA1 GLY 369 H 0.06 0.18 -0.37 -0.55 8.43 7.76 3h4tA1 GLY 369 HA2 0.07 0.34 0.35 -0.51 4.01 4.26 3h4tA1 GLY 369 HA3 0.23 0.20 -0.12 -0.51 4.01 3.81 3h4tA1 THR 370 H -0.03 0.17 -0.27 -0.55 8.28 7.60 3h4tA1 THR 370 HA -0.72 0.04 0.36 -0.75 4.39 3.32 3h4tA1 THR 370 HB -0.31 0.06 -0.03 -0.04 4.32 3.99 3h4tA1 THR 370 HG23 -0.25 -0.01 -0.22 -0.04 1.22 0.69 3h4tA1 THR 371 H -0.10 0.28 -0.31 -0.55 8.28 7.61 3h4tA1 THR 371 HA -0.12 0.10 0.54 -0.75 4.39 4.15 3h4tA1 THR 371 HB -0.06 0.13 0.15 -0.04 4.32 4.51 3h4tA1 THR 371 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 3h4tA1 VAL 372 H -0.09 0.35 -0.07 -0.55 8.24 7.88 3h4tA1 VAL 372 HA -0.11 0.05 0.46 -0.75 4.13 3.77 3h4tA1 VAL 372 HB -0.07 0.15 0.19 -0.04 2.12 2.34 3h4tA1 VAL 372 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 3h4tA1 VAL 372 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 3h4tA1 ALA 373 H -0.25 0.52 -0.16 -0.55 8.40 7.97 3h4tA1 ALA 373 HA -0.64 0.00 0.33 -0.75 4.34 3.28 3h4tA1 ALA 373 HB3 -0.55 0.02 0.02 -0.04 1.41 0.85 3h4tA1 ALA 374 H -0.25 0.51 -0.27 -0.55 8.40 7.85 3h4tA1 ALA 374 HA -0.13 0.00 0.40 -0.75 4.34 3.86 3h4tA1 ALA 374 HB3 -0.13 0.04 0.07 -0.04 1.41 1.36 3h4tA1 LYS 375 H -0.13 0.55 -0.20 -0.55 8.42 8.09 3h4tA1 LYS 375 HA -0.05 0.02 0.47 -0.75 4.32 4.00 3h4tA1 LYS 375 HB2 -0.07 0.05 0.11 -0.04 1.87 1.92 3h4tA1 LYS 375 HB3 -0.09 0.11 0.17 -0.04 1.79 1.93 3h4tA1 LYS 375 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.34 3h4tA1 LYS 375 HG3 -0.04 -0.03 -0.17 -0.04 1.46 1.18 3h4tA1 LYS 375 HD2 -0.03 -0.06 0.07 -0.04 1.69 1.63 3h4tA1 LYS 375 HD3 -0.03 0.05 -0.00 -0.04 1.68 1.65 3h4tA1 LYS 375 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3h4tA1 LYS 375 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 3h4tA1 LEU 376 H -0.17 0.60 -0.09 -0.55 8.37 8.16 3h4tA1 LEU 376 HA -0.01 -0.00 0.46 -0.75 4.35 4.05 3h4tA1 LEU 376 HB2 -0.45 0.13 0.14 -0.04 1.64 1.42 3h4tA1 LEU 376 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 3h4tA1 LEU 376 HG -0.24 0.10 0.00 -0.04 1.64 1.46 3h4tA1 LEU 376 HD13 -1.01 -0.04 -0.13 -0.04 0.93 -0.29 3h4tA1 LEU 376 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 3h4tA1 LEU 377 H -0.01 0.56 -0.23 -0.55 8.37 8.14 3h4tA1 LEU 377 HA 0.17 0.01 0.43 -0.75 4.35 4.20 3h4tA1 LEU 377 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 3h4tA1 LEU 377 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 3h4tA1 LEU 377 HG 0.28 0.07 -0.03 -0.04 1.64 1.92 3h4tA1 LEU 377 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.72 3h4tA1 LEU 377 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 3h4tA1 LEU 378 H -0.00 0.60 -0.08 -0.55 8.37 8.33 3h4tA1 LEU 378 HA 0.01 0.00 0.41 -0.75 4.35 4.02 3h4tA1 LEU 378 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 3h4tA1 LEU 378 HB3 -0.01 0.14 0.17 -0.04 1.64 1.90 3h4tA1 LEU 378 HG 0.00 0.00 -0.27 -0.04 1.64 1.34 3h4tA1 LEU 378 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 3h4tA1 LEU 378 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3h4tA1 GLU 379 H 0.02 0.53 -0.23 -0.55 8.60 8.37 3h4tA1 GLU 379 HA 0.02 0.00 0.41 -0.75 4.29 3.97 3h4tA1 GLU 379 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 3h4tA1 GLU 379 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 3h4tA1 GLU 379 HG2 0.00 0.23 0.05 -0.04 2.34 2.58 3h4tA1 GLU 379 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.23 3h4tA1 ALA 380 H 0.08 0.50 -0.13 -0.55 8.40 8.30 3h4tA1 ALA 380 HA 0.06 -0.02 0.49 -0.75 4.34 4.12 3h4tA1 ALA 380 HB3 0.10 0.00 0.10 -0.04 1.41 1.57 3h4tA1 ILE 381 H 0.04 0.55 -0.11 -0.55 8.25 8.19 3h4tA1 ILE 381 HA 0.03 0.14 0.55 -0.75 4.18 4.14 3h4tA1 ILE 381 HB 0.02 0.02 0.15 -0.04 1.89 2.04 3h4tA1 ILE 381 HG12 0.03 0.17 -0.09 -0.04 1.49 1.56 3h4tA1 ILE 381 HG13 0.04 -0.01 0.01 -0.04 1.21 1.20 3h4tA1 ILE 381 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 3h4tA1 ILE 381 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.65 3h4tA1 SER 382 H 0.02 0.52 -0.01 -0.55 8.46 8.45 3h4tA1 SER 382 HA 0.01 0.00 0.91 -0.75 4.49 4.66 3h4tA1 SER 382 HB2 0.02 0.04 0.12 -0.04 3.95 4.08 3h4tA1 SER 382 HB3 0.01 -0.10 -0.10 -0.04 3.93 3.70 3h4tA1 ARG 383 H 0.03 0.39 -0.38 -0.55 8.46 7.95 3h4tA1 ARG 383 HA 0.02 0.02 0.36 -0.75 4.34 3.98 3h4tA1 ARG 383 HB2 0.03 0.17 0.13 -0.04 1.90 2.19 3h4tA1 ARG 383 HB3 0.03 -0.09 0.08 -0.04 1.80 1.77 3h4tA1 ARG 383 HG2 0.02 -0.09 -0.00 -0.04 1.67 1.56 3h4tA1 ARG 383 HG3 0.03 0.04 0.01 -0.04 1.67 1.71 3h4tA1 ARG 383 HD2 0.04 0.08 -0.05 -0.04 3.22 3.25 3h4tA1 ARG 383 HD3 0.03 -0.07 0.00 -0.04 3.22 3.14 3h4tA1 ALA 533 HA -0.00 0.02 0.16 -0.75 4.34 3.77 3h4tA1 ALA 533 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.48 3h4tA1 LYS 534 H -0.01 0.18 0.12 -0.55 8.42 8.17 3h4tA1 LYS 534 HA -0.01 0.04 0.41 -0.75 4.32 4.00 3h4tA1 LEU 535 H -0.01 0.06 -0.20 -0.55 8.37 7.68 3h4tA1 LEU 535 HA -0.02 0.29 0.53 -0.75 4.35 4.40 3h4tA1 LEU 535 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 3h4tA1 LEU 535 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3h4tA1 LEU 535 HG -0.02 -0.02 -0.18 -0.04 1.64 1.37 3h4tA1 LEU 535 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 3h4tA1 LEU 535 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 3h4tA1 ALA 536 H -0.01 0.17 -0.12 -0.55 8.40 7.90 3h4tA1 ALA 536 HA -0.01 0.03 0.45 -0.75 4.34 4.06 3h4tA1 ALA 536 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 3h4tA1 ALA 537 H -0.01 0.52 -0.20 -0.55 8.40 8.17 3h4tA1 ALA 537 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 3h4tA1 ALA 537 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3h4tA1 ALA 538 H -0.02 0.51 -0.17 -0.55 8.40 8.17 3h4tA1 ALA 538 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 3h4tA1 ALA 538 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 3h4tA1 LEU 539 H -0.02 0.44 -0.19 -0.55 8.37 8.05 3h4tA1 LEU 539 HA -0.03 0.04 0.55 -0.75 4.35 4.16 3h4tA1 LEU 539 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 3h4tA1 LEU 539 HB3 -0.03 -0.08 0.02 -0.04 1.64 1.51 3h4tA1 LEU 539 HG -0.04 0.08 0.00 -0.04 1.64 1.64 3h4tA1 LEU 539 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.63 3h4tA1 LEU 539 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 3h4tA1 GLU 540 H -0.02 0.39 -0.34 -0.55 8.60 8.08 3h4tA1 GLU 540 HA -0.01 0.02 0.36 -0.75 4.29 3.90