============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 2 1.000 18.950 3.946 -10.027 -99.200 -91.000 PHE 11 1.000 23.614 -6.111 -8.540 -99.200 -91.000 PHE 27 1.000 36.094 -4.872 21.983 -99.200 -91.000 TRP 40 1.040 46.889 -11.813 25.629 -99.200 -91.000 TRP6 40 1.020 49.020 -11.107 24.961 -99.200 -91.000 PHE 41 1.000 43.157 -14.423 27.616 -99.200 -91.000 TYR 43 0.840 47.623 -10.328 17.565 -99.200 -91.000 PHE 62 1.000 54.358 7.931 9.376 -99.200 -91.000 TYR 97 0.840 45.179 4.272 18.652 -99.200 -91.000 TRP 100 1.040 49.488 7.960 14.996 -99.200 -91.000 TRP6 100 1.020 50.133 6.557 16.788 -99.200 -91.000 PHE 108 1.000 50.243 2.241 20.071 -99.200 -91.000 TRP 109 1.040 46.507 -1.055 19.809 -99.200 -91.000 TRP6 109 1.020 46.730 -1.491 22.107 -99.200 -91.000 TYR 110 0.840 53.661 -7.290 14.851 -99.200 -91.000 PHE 115 1.000 57.762 -2.452 22.619 -99.200 -91.000 TYR 128 0.840 40.663 -9.825 32.833 -99.200 -91.000 PHE 162 1.000 39.480 13.892 21.656 -99.200 -91.000 TYR 170 0.840 42.632 14.949 16.144 -99.200 -91.000 TYR 202 0.840 36.963 -0.335 -7.874 -99.200 -91.000 PHE 211 1.000 46.187 4.373 -4.142 -99.200 -91.000 PHE 218 1.000 35.121 5.828 -7.640 -99.200 -91.000 PHE 228 1.000 30.060 -5.136 7.805 -99.200 -91.000 PHE 241 1.000 38.596 4.173 2.188 -99.200 -91.000 PHE 242 1.000 39.975 4.732 -4.199 -99.200 -91.000 TYR 265 0.840 22.363 6.300 -13.394 -99.200 -91.000 TRP 278 1.040 47.698 -4.597 8.145 -99.200 -91.000 TRP6 278 1.020 49.374 -4.094 9.722 -99.200 -91.000 PHE 279 1.000 46.055 -10.891 9.317 -99.200 -91.000 TRP 289 1.040 35.023 -4.873 -5.439 -99.200 -91.000 TRP6 289 1.020 35.855 -7.022 -5.253 -99.200 -91.000 PHE 291 1.000 32.281 -1.740 -9.404 -99.200 -91.000 PHE 300 1.000 25.082 8.480 -8.433 -99.200 -91.000 PHE 301 1.000 26.855 3.083 -3.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m98A1 PRO 2 HA -0.09 -0.04 0.18 -0.51 4.44 3.98 1m98A1 PRO 2 HB2 0.16 -0.09 0.05 -0.04 2.28 2.35 1m98A1 PRO 2 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 1m98A1 PRO 2 HG2 0.28 0.07 0.04 -0.04 2.03 2.38 1m98A1 PRO 2 HG3 0.09 -0.02 0.03 -0.04 2.03 2.09 1m98A1 PRO 2 HD2 0.14 0.00 0.05 -0.04 3.68 3.83 1m98A1 PRO 2 HD3 0.06 -0.01 0.03 -0.04 3.65 3.70 1m98A1 PHE 3 H 0.09 0.13 0.07 -0.55 8.34 8.07 1m98A1 PHE 3 HA -0.07 0.12 0.82 -0.75 4.62 4.74 1m98A1 PHE 3 HB2 -0.34 -0.01 0.01 -0.04 3.15 2.76 1m98A1 PHE 3 HB3 0.00 0.06 -0.04 -0.04 3.06 3.04 1m98A1 PHE 3 HD2 -0.36 -0.00 -0.11 -0.04 7.28 6.77 1m98A1 PHE 3 HE2 -0.11 0.02 -0.08 -0.04 7.38 7.16 1m98A1 PHE 3 HZ -0.08 -0.07 -0.02 -0.04 7.32 7.11 1m98A1 THR 4 H 0.10 0.10 0.17 -0.55 8.28 8.10 1m98A1 THR 4 HA 0.30 0.26 0.76 -0.75 4.39 4.95 1m98A1 THR 4 HB 0.06 0.03 0.13 -0.04 4.32 4.50 1m98A1 THR 4 HG23 0.01 0.06 -0.09 -0.04 1.22 1.15 1m98A1 ILE 5 H 0.00 0.22 0.11 -0.55 8.25 8.03 1m98A1 ILE 5 HA -0.48 0.12 0.40 -0.75 4.18 3.46 1m98A1 ILE 5 HB -0.12 -0.04 0.11 -0.04 1.89 1.80 1m98A1 ILE 5 HG12 -0.41 0.06 -0.01 -0.04 1.49 1.09 1m98A1 ILE 5 HG13 -0.30 -0.07 0.02 -0.04 1.21 0.82 1m98A1 ILE 5 HG23 -0.24 0.03 -0.20 -0.04 0.93 0.48 1m98A1 ILE 5 HD13 -0.05 0.07 -0.02 -0.04 0.88 0.84 1m98A1 ASP 6 H -0.09 0.08 -0.11 -0.55 8.40 7.74 1m98A1 ASP 6 HA -0.15 0.13 0.38 -0.75 4.63 4.24 1m98A1 ASP 6 HB2 -0.06 0.02 0.09 -0.04 2.71 2.72 1m98A1 ASP 6 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.56 1m98A1 THR 7 H -0.06 -0.01 -0.36 -0.55 8.28 7.30 1m98A1 THR 7 HA -0.06 0.12 0.49 -0.75 4.39 4.18 1m98A1 THR 7 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 1m98A1 THR 7 HG23 -0.11 0.02 -0.08 -0.04 1.22 1.00 1m98A1 ALA 8 H -0.13 0.47 -0.13 -0.55 8.40 8.06 1m98A1 ALA 8 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 1m98A1 ALA 8 HB3 -0.45 0.03 -0.00 -0.04 1.41 0.95 1m98A1 ARG 9 H -0.34 0.34 -0.49 -0.55 8.46 7.41 1m98A1 ARG 9 HA -0.04 0.03 0.28 -0.75 4.34 3.86 1m98A1 ARG 9 HB2 -0.11 0.16 0.08 -0.04 1.90 1.99 1m98A1 ARG 9 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 1m98A1 ARG 9 HG2 -0.16 -0.03 -0.02 -0.04 1.67 1.42 1m98A1 ARG 9 HG3 -0.37 0.14 0.03 -0.04 1.67 1.42 1m98A1 ARG 9 HD2 -0.07 -0.05 -0.04 -0.04 3.22 3.02 1m98A1 ARG 9 HD3 -0.07 -0.02 0.02 -0.04 3.22 3.11 1m98A1 SER 10 H -0.04 0.27 -0.52 -0.55 8.46 7.63 1m98A1 SER 10 HA 0.03 0.13 0.47 -0.75 4.49 4.37 1m98A1 SER 10 HB2 0.00 0.11 -0.02 -0.04 3.95 4.00 1m98A1 SER 10 HB3 0.01 -0.08 0.12 -0.04 3.93 3.93 1m98A1 ILE 11 H 0.08 0.45 -0.42 -0.55 8.25 7.81 1m98A1 ILE 11 HA -0.06 -0.01 0.60 -0.75 4.18 3.96 1m98A1 ILE 11 HB -0.21 -0.07 -0.02 -0.04 1.89 1.55 1m98A1 ILE 11 HG12 0.22 0.35 0.04 -0.04 1.49 2.06 1m98A1 ILE 11 HG13 0.30 -0.03 -0.17 -0.04 1.21 1.28 1m98A1 ILE 11 HG23 0.01 -0.01 0.01 -0.04 0.93 0.89 1m98A1 ILE 11 HD13 0.27 -0.00 -0.28 -0.04 0.88 0.83 1m98A1 PHE 12 H -0.27 0.06 0.14 -0.55 8.34 7.71 1m98A1 PHE 12 HA 0.04 -0.02 0.33 -0.75 4.62 4.21 1m98A1 PHE 12 HB2 0.05 0.22 -0.09 -0.04 3.15 3.29 1m98A1 PHE 12 HB3 0.04 -0.02 0.14 -0.04 3.06 3.18 1m98A1 PHE 12 HD2 0.06 0.05 -0.13 -0.04 7.28 7.22 1m98A1 PHE 12 HE2 0.07 0.04 -0.20 -0.04 7.38 7.25 1m98A1 PHE 12 HZ 0.06 0.03 -0.35 -0.04 7.32 7.02 1m98A1 PRO 13 HA 0.07 0.18 0.13 -0.51 4.44 4.31 1m98A1 PRO 13 HB2 0.04 -0.02 -0.09 -0.04 2.28 2.17 1m98A1 PRO 13 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1m98A1 PRO 13 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 1m98A1 PRO 13 HG3 0.02 0.27 0.09 -0.04 2.03 2.37 1m98A1 PRO 13 HD2 0.06 0.05 0.11 -0.04 3.68 3.86 1m98A1 PRO 13 HD3 -0.01 -0.06 0.20 -0.04 3.65 3.75 1m98A1 GLU 14 H 0.11 0.05 -0.43 -0.55 8.60 7.78 1m98A1 GLU 14 HA 0.05 0.16 0.68 -0.75 4.29 4.43 1m98A1 GLU 14 HB2 0.08 0.02 -0.02 -0.04 2.09 2.12 1m98A1 GLU 14 HB3 0.05 -0.02 0.10 -0.04 1.99 2.07 1m98A1 GLU 14 HG2 0.05 -0.04 -0.10 -0.04 2.34 2.21 1m98A1 GLU 14 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.30 1m98A1 THR 15 H 0.09 0.54 -0.22 -0.55 8.28 8.14 1m98A1 THR 15 HA 0.03 0.03 0.55 -0.75 4.39 4.24 1m98A1 THR 15 HB 0.05 0.03 0.13 -0.04 4.32 4.48 1m98A1 THR 15 HG23 -0.02 -0.03 -0.19 -0.04 1.22 0.95 1m98A1 LEU 16 H 0.02 0.16 0.18 -0.55 8.37 8.18 1m98A1 LEU 16 HA 0.03 0.12 0.58 -0.75 4.35 4.32 1m98A1 LEU 16 HB2 0.02 0.11 0.08 -0.04 1.64 1.82 1m98A1 LEU 16 HB3 0.02 -0.12 0.25 -0.04 1.64 1.75 1m98A1 LEU 16 HG 0.02 -0.01 -0.05 -0.04 1.64 1.56 1m98A1 LEU 16 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1m98A1 LEU 16 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1m98A1 ALA 17 H 0.04 0.26 0.22 -0.55 8.40 8.37 1m98A1 ALA 17 HA 0.01 0.16 0.68 -0.75 4.34 4.44 1m98A1 ALA 17 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1m98A1 ALA 18 H 0.16 0.84 0.16 -0.55 8.40 9.01 1m98A1 ALA 18 HA 0.08 0.10 0.60 -0.75 4.34 4.37 1m98A1 ALA 18 HB3 0.11 0.03 -0.09 -0.04 1.41 1.43 1m98A1 ASP 19 H 0.08 0.49 0.08 -0.55 8.40 8.50 1m98A1 ASP 19 HA -0.30 0.11 0.21 -0.75 4.63 3.89 1m98A1 ASP 19 HB2 -0.06 -0.00 0.14 -0.04 2.71 2.75 1m98A1 ASP 19 HB3 0.11 0.04 0.03 -0.04 2.70 2.84 1m98A1 VAL 20 H -0.03 0.09 -0.54 -0.55 8.24 7.21 1m98A1 VAL 20 HA -0.06 0.07 0.52 -0.75 4.13 3.90 1m98A1 VAL 20 HB -0.02 0.01 0.06 -0.04 2.12 2.12 1m98A1 VAL 20 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1m98A1 VAL 20 HG23 -0.03 0.01 0.03 -0.04 0.95 0.91 1m98A1 VAL 21 H -0.24 0.47 -0.26 -0.55 8.24 7.66 1m98A1 VAL 21 HA -0.13 0.08 0.46 -0.75 4.13 3.78 1m98A1 VAL 21 HB -0.51 0.14 0.19 -0.04 2.12 1.89 1m98A1 VAL 21 HG13 -0.14 0.01 -0.15 -0.04 0.97 0.64 1m98A1 VAL 21 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1m98A1 PRO 22 HA -0.18 0.09 0.42 -0.51 4.44 4.26 1m98A1 PRO 22 HB2 -0.18 0.05 -0.04 -0.04 2.28 2.07 1m98A1 PRO 22 HB3 -0.18 0.09 0.10 -0.04 2.02 1.99 1m98A1 PRO 22 HG2 -0.54 0.01 0.09 -0.04 2.03 1.55 1m98A1 PRO 22 HG3 -1.04 0.09 0.07 -0.04 2.03 1.11 1m98A1 PRO 22 HD2 -0.64 -0.04 0.06 -0.04 3.68 3.03 1m98A1 PRO 22 HD3 -1.57 0.14 0.14 -0.04 3.65 2.33 1m98A1 ALA 23 H -0.17 0.38 -0.47 -0.55 8.40 7.60 1m98A1 ALA 23 HA -0.05 0.03 0.42 -0.75 4.34 3.98 1m98A1 ALA 23 HB3 -0.06 0.02 0.06 -0.04 1.41 1.40 1m98A1 THR 24 H -0.08 0.62 -0.14 -0.55 8.28 8.13 1m98A1 THR 24 HA -0.00 -0.00 0.48 -0.75 4.39 4.11 1m98A1 THR 24 HB -0.06 0.08 0.15 -0.04 4.32 4.45 1m98A1 THR 24 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1m98A1 ILE 25 H -0.07 0.55 -0.17 -0.55 8.25 8.02 1m98A1 ILE 25 HA 0.01 0.03 0.49 -0.75 4.18 3.96 1m98A1 ILE 25 HB -0.06 0.07 0.15 -0.04 1.89 2.01 1m98A1 ILE 25 HG12 -0.11 0.16 0.03 -0.04 1.49 1.54 1m98A1 ILE 25 HG13 -0.09 -0.03 -0.10 -0.04 1.21 0.95 1m98A1 ILE 25 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1m98A1 ILE 25 HD13 -0.16 -0.00 -0.00 -0.04 0.88 0.67 1m98A1 ALA 26 H -0.02 0.62 -0.16 -0.55 8.40 8.30 1m98A1 ALA 26 HA 0.02 0.03 0.32 -0.75 4.34 3.96 1m98A1 ALA 26 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1m98A1 ARG 27 H 0.03 0.33 -0.50 -0.55 8.46 7.77 1m98A1 ARG 27 HA 0.02 0.01 0.23 -0.75 4.34 3.84 1m98A1 ARG 27 HB2 0.05 0.18 0.17 -0.04 1.90 2.25 1m98A1 ARG 27 HB3 0.03 -0.11 -0.01 -0.04 1.80 1.67 1m98A1 ARG 27 HG2 0.01 -0.09 -0.00 -0.04 1.67 1.55 1m98A1 ARG 27 HG3 0.01 0.17 0.05 -0.04 1.67 1.86 1m98A1 ARG 27 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.06 1m98A1 ARG 27 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1m98A1 PHE 28 H 0.19 0.46 -0.20 -0.55 8.34 8.24 1m98A1 PHE 28 HA -0.01 -0.10 0.33 -0.75 4.62 4.09 1m98A1 PHE 28 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 1m98A1 PHE 28 HB3 -0.03 0.17 0.21 -0.04 3.06 3.37 1m98A1 PHE 28 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 1m98A1 PHE 28 HE2 -0.04 0.07 0.00 -0.04 7.38 7.37 1m98A1 PHE 28 HZ -0.09 0.03 -0.06 -0.04 7.32 7.16 1m98A1 LYS 29 H 0.10 0.48 -0.36 -0.55 8.42 8.08 1m98A1 LYS 29 HA -0.10 0.11 0.37 -0.75 4.32 3.94 1m98A1 LYS 29 HB2 0.03 0.09 0.07 -0.04 1.87 2.02 1m98A1 LYS 29 HB3 0.01 -0.04 0.09 -0.04 1.79 1.80 1m98A1 LYS 29 HG2 0.18 0.00 -0.04 -0.04 1.46 1.56 1m98A1 LYS 29 HG3 0.17 0.22 -0.01 -0.04 1.46 1.79 1m98A1 LYS 29 HD2 0.04 -0.06 -0.06 -0.04 1.69 1.58 1m98A1 LYS 29 HD3 0.04 0.00 -0.01 -0.04 1.68 1.68 1m98A1 LYS 29 HE2 0.11 0.05 -0.05 -0.04 2.99 3.06 1m98A1 LYS 29 HE3 0.07 -0.06 -0.10 -0.04 2.99 2.86 1m98A1 GLN 30 H -0.04 0.39 -0.47 -0.55 8.47 7.81 1m98A1 GLN 30 HA -0.04 0.08 0.48 -0.75 4.36 4.12 1m98A1 GLN 30 HB2 -0.03 0.06 0.02 -0.04 2.15 2.16 1m98A1 GLN 30 HB3 -0.02 -0.13 0.08 -0.04 2.02 1.90 1m98A1 GLN 30 HG2 -0.01 0.26 0.11 -0.04 2.40 2.72 1m98A1 GLN 30 HG3 -0.01 -0.13 0.02 -0.04 2.39 2.23 1m98A1 GLN 30 HE21 -0.01 -0.07 -0.05 -0.04 6.97 6.80 1m98A1 GLN 30 HE22 0.00 0.40 0.03 -0.04 7.69 8.08 1m98A1 LEU 31 H -0.15 0.34 -0.33 -0.55 8.37 7.68 1m98A1 LEU 31 HA -0.07 -0.06 0.61 -0.75 4.35 4.07 1m98A1 LEU 31 HB2 -0.31 0.24 0.02 -0.04 1.64 1.55 1m98A1 LEU 31 HB3 -0.11 -0.24 0.04 -0.04 1.64 1.29 1m98A1 LEU 31 HG -0.15 0.21 0.05 -0.04 1.64 1.71 1m98A1 LEU 31 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 1m98A1 LEU 31 HD23 -0.03 -0.05 -0.17 -0.04 0.89 0.60 1m98A1 SER 32 H -0.05 -0.01 0.17 -0.55 8.46 8.03 1m98A1 SER 32 HA -0.05 0.19 0.46 -0.75 4.49 4.34 1m98A1 SER 32 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1m98A1 SER 32 HB3 -0.01 0.10 0.18 -0.04 3.93 4.16 1m98A1 ALA 33 H -0.04 0.16 0.18 -0.55 8.40 8.15 1m98A1 ALA 33 HA -0.09 0.24 0.35 -0.75 4.34 4.09 1m98A1 ALA 33 HB3 -0.02 0.04 0.11 -0.04 1.41 1.49 1m98A1 GLU 34 H -0.02 0.05 -0.11 -0.55 8.60 7.97 1m98A1 GLU 34 HA -0.10 0.14 0.33 -0.75 4.29 3.91 1m98A1 GLU 34 HB2 -0.09 0.07 0.06 -0.04 2.09 2.09 1m98A1 GLU 34 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 1m98A1 GLU 34 HG2 0.05 -0.09 0.04 -0.04 2.34 2.29 1m98A1 GLU 34 HG3 0.16 0.03 -0.15 -0.04 2.34 2.34 1m98A1 ASP 35 H 0.00 0.05 -0.37 -0.55 8.40 7.53 1m98A1 ASP 35 HA 0.16 0.05 0.38 -0.75 4.63 4.46 1m98A1 ASP 35 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.76 1m98A1 ASP 35 HB3 -0.01 0.11 -0.09 -0.04 2.70 2.67 1m98A1 GLN 36 H -0.13 0.60 -0.17 -0.55 8.47 8.22 1m98A1 GLN 36 HA -0.28 -0.01 0.31 -0.75 4.36 3.63 1m98A1 GLN 36 HB2 -0.17 0.05 0.14 -0.04 2.15 2.13 1m98A1 GLN 36 HB3 -0.12 0.01 -0.05 -0.04 2.02 1.81 1m98A1 GLN 36 HG2 -1.92 -0.03 0.02 -0.04 2.40 0.43 1m98A1 GLN 36 HG3 -0.52 -0.03 -0.06 -0.04 2.39 1.74 1m98A1 GLN 36 HE21 -0.17 0.00 0.03 -0.04 6.97 6.78 1m98A1 GLN 36 HE22 -0.42 0.18 0.14 -0.04 7.69 7.55 1m98A1 LEU 37 H -0.07 0.40 -0.35 -0.55 8.37 7.81 1m98A1 LEU 37 HA -0.07 0.09 0.37 -0.75 4.35 3.99 1m98A1 LEU 37 HB2 -0.11 0.03 0.06 -0.04 1.64 1.58 1m98A1 LEU 37 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.44 1m98A1 LEU 37 HG -0.04 0.16 -0.01 -0.04 1.64 1.71 1m98A1 LEU 37 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.62 1m98A1 LEU 37 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.72 1m98A1 ALA 38 H -0.11 0.49 -0.09 -0.55 8.40 8.13 1m98A1 ALA 38 HA -0.16 0.06 0.48 -0.75 4.34 3.97 1m98A1 ALA 38 HB3 -0.19 -0.01 0.05 -0.04 1.41 1.22 1m98A1 LEU 39 H 0.14 0.71 -0.06 -0.55 8.37 8.61 1m98A1 LEU 39 HA 0.32 -0.03 0.33 -0.75 4.35 4.22 1m98A1 LEU 39 HB2 0.19 -0.00 0.05 -0.04 1.64 1.83 1m98A1 LEU 39 HB3 0.28 0.14 0.04 -0.04 1.64 2.07 1m98A1 LEU 39 HG 0.17 -0.05 -0.01 -0.04 1.64 1.72 1m98A1 LEU 39 HD13 0.21 -0.03 -0.04 -0.04 0.93 1.02 1m98A1 LEU 39 HD23 0.16 -0.00 -0.24 -0.04 0.89 0.77 1m98A1 ILE 40 H 0.14 0.49 -0.25 -0.55 8.25 8.09 1m98A1 ILE 40 HA 0.03 -0.00 0.36 -0.75 4.18 3.81 1m98A1 ILE 40 HB -0.07 0.10 0.12 -0.04 1.89 1.99 1m98A1 ILE 40 HG12 -0.17 -0.07 -0.00 -0.04 1.49 1.21 1m98A1 ILE 40 HG13 0.17 0.11 0.09 -0.04 1.21 1.54 1m98A1 ILE 40 HG23 -0.19 -0.01 -0.13 -0.04 0.93 0.55 1m98A1 ILE 40 HD13 -0.18 -0.00 -0.07 -0.04 0.88 0.59 1m98A1 TRP 41 H 0.16 0.48 -0.26 -0.55 7.97 7.80 1m98A1 TRP 41 HA -0.08 0.01 0.40 -0.75 4.62 4.20 1m98A1 TRP 41 HB2 -0.20 -0.00 0.14 -0.04 3.23 3.13 1m98A1 TRP 41 HB3 -0.36 0.19 0.26 -0.04 3.23 3.28 1m98A1 TRP 41 HD1 -1.38 0.00 -0.14 -0.04 7.22 5.66 1m98A1 TRP 41 HE1 -0.15 0.02 -0.02 -0.04 10.20 10.01 1m98A1 TRP 41 HE3 -0.07 0.00 0.03 -0.04 7.59 7.51 1m98A1 TRP 41 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.42 1m98A1 TRP 41 HZ3 -0.00 0.04 0.04 -0.04 7.13 7.17 1m98A1 TRP 41 HH2 0.01 0.04 -0.04 -0.04 7.19 7.16 1m98A1 PHE 42 H 0.23 0.57 -0.08 -0.55 8.34 8.51 1m98A1 PHE 42 HA -0.04 0.04 0.46 -0.75 4.62 4.33 1m98A1 PHE 42 HB2 0.15 0.07 0.12 -0.04 3.15 3.45 1m98A1 PHE 42 HB3 0.09 -0.05 -0.01 -0.04 3.06 3.05 1m98A1 PHE 42 HD2 0.21 -0.04 -0.07 -0.04 7.28 7.35 1m98A1 PHE 42 HE2 0.28 -0.04 -0.05 -0.04 7.38 7.54 1m98A1 PHE 42 HZ 0.19 0.11 0.04 -0.04 7.32 7.63 1m98A1 ALA 43 H 0.14 0.56 -0.17 -0.55 8.40 8.39 1m98A1 ALA 43 HA 0.06 0.01 0.44 -0.75 4.34 4.10 1m98A1 ALA 43 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1m98A1 TYR 44 H 0.07 0.66 -0.10 -0.55 8.29 8.38 1m98A1 TYR 44 HA -0.07 0.01 0.48 -0.75 4.56 4.22 1m98A1 TYR 44 HB2 -0.11 0.05 0.12 -0.04 3.06 3.09 1m98A1 TYR 44 HB3 -0.26 0.11 0.18 -0.04 2.98 2.97 1m98A1 TYR 44 HD2 -0.18 0.01 -0.05 -0.04 7.15 6.89 1m98A1 TYR 44 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.75 1m98A1 LEU 45 H -0.22 0.46 -0.21 -0.55 8.37 7.86 1m98A1 LEU 45 HA -0.32 0.02 0.32 -0.75 4.35 3.62 1m98A1 LEU 45 HB2 -0.74 0.06 0.15 -0.04 1.64 1.07 1m98A1 LEU 45 HB3 -0.19 0.09 0.21 -0.04 1.64 1.72 1m98A1 LEU 45 HG -0.06 -0.01 -0.28 -0.04 1.64 1.25 1m98A1 LEU 45 HD13 -0.15 -0.01 0.02 -0.04 0.93 0.75 1m98A1 LEU 45 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 1m98A1 GLU 46 H -0.04 0.42 -0.10 -0.55 8.60 8.33 1m98A1 GLU 46 HA -0.04 0.03 0.50 -0.75 4.29 4.03 1m98A1 GLU 46 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1m98A1 GLU 46 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 1m98A1 GLU 46 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1m98A1 GLU 46 HG3 -0.02 0.00 -0.12 -0.04 2.34 2.16 1m98A1 MET 47 H -0.07 0.45 -0.21 -0.55 8.47 8.09 1m98A1 MET 47 HA -0.06 -0.03 0.46 -0.75 4.52 4.14 1m98A1 MET 47 HB2 -0.05 0.07 0.14 -0.04 2.15 2.27 1m98A1 MET 47 HB3 -0.11 0.09 0.20 -0.04 2.03 2.17 1m98A1 MET 47 HG2 -0.07 0.02 -0.15 -0.04 2.63 2.39 1m98A1 MET 47 HG3 -0.08 -0.06 0.02 -0.04 2.56 2.39 1m98A1 MET 47 HE3 -0.03 0.01 -0.18 -0.04 2.10 1.86 1m98A1 GLY 48 H -0.24 0.75 -0.16 -0.55 8.43 8.24 1m98A1 GLY 48 HA2 -0.14 0.18 0.50 -0.51 4.01 4.04 1m98A1 GLY 48 HA3 -0.23 -0.00 0.35 -0.51 4.01 3.62 1m98A1 LYS 49 H -0.08 0.40 -0.61 -0.55 8.42 7.58 1m98A1 LYS 49 HA -0.03 0.02 0.56 -0.75 4.32 4.11 1m98A1 LYS 49 HB2 -0.03 0.20 0.16 -0.04 1.87 2.15 1m98A1 LYS 49 HB3 -0.02 -0.12 0.10 -0.04 1.79 1.71 1m98A1 LYS 49 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 1m98A1 LYS 49 HG3 -0.04 0.06 0.18 -0.04 1.46 1.63 1m98A1 LYS 49 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.61 1m98A1 LYS 49 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1m98A1 LYS 49 HE2 -0.01 0.02 0.06 -0.04 2.99 3.03 1m98A1 LYS 49 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1m98A1 THR 50 H -0.04 0.52 -0.00 -0.55 8.28 8.20 1m98A1 THR 50 HA -0.01 0.21 1.12 -0.75 4.39 4.95 1m98A1 THR 50 HB -0.02 -0.06 0.13 -0.04 4.32 4.33 1m98A1 THR 50 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 1m98A1 ILE 51 H -0.03 0.63 0.19 -0.55 8.25 8.49 1m98A1 ILE 51 HA 0.03 0.11 0.90 -0.75 4.18 4.46 1m98A1 ILE 51 HB -0.05 0.07 0.05 -0.04 1.89 1.92 1m98A1 ILE 51 HG12 -0.06 -0.07 -0.28 -0.04 1.49 1.04 1m98A1 ILE 51 HG13 -0.15 -0.09 -0.06 -0.04 1.21 0.87 1m98A1 ILE 51 HG23 -0.08 -0.03 -0.29 -0.04 0.93 0.49 1m98A1 ILE 51 HD13 -0.06 0.02 -0.02 -0.04 0.88 0.77 1m98A1 THR 52 H 0.14 0.15 0.13 -0.55 8.28 8.16 1m98A1 THR 52 HA 0.09 0.19 1.08 -0.75 4.39 5.00 1m98A1 THR 52 HB 0.07 -0.06 0.07 -0.04 4.32 4.36 1m98A1 THR 52 HG23 0.04 0.04 -0.08 -0.04 1.22 1.17 1m98A1 ILE 53 H 0.06 0.13 0.18 -0.55 8.25 8.07 1m98A1 ILE 53 HA -0.42 0.33 0.49 -0.75 4.18 3.83 1m98A1 ILE 53 HB -0.09 -0.02 0.05 -0.04 1.89 1.79 1m98A1 ILE 53 HG12 -0.10 0.01 -0.30 -0.04 1.49 1.06 1m98A1 ILE 53 HG13 -0.14 0.14 0.17 -0.04 1.21 1.33 1m98A1 ILE 53 HG23 0.17 -0.02 -0.02 -0.04 0.93 1.02 1m98A1 ILE 53 HD13 0.08 -0.03 -0.03 -0.04 0.88 0.86 1m98A1 ALA 54 H -0.20 0.38 0.14 -0.55 8.40 8.18 1m98A1 ALA 54 HA -0.11 0.07 0.80 -0.75 4.34 4.35 1m98A1 ALA 54 HB3 -0.19 0.00 0.03 -0.04 1.41 1.21 1m98A1 ALA 55 H -0.14 0.11 0.10 -0.55 8.40 7.92 1m98A1 ALA 55 HA -0.67 0.09 0.36 -0.75 4.34 3.36 1m98A1 ALA 55 HB3 -0.04 0.00 0.03 -0.04 1.41 1.37 1m98A1 PRO 56 HA -0.34 0.04 0.24 -0.51 4.44 3.87 1m98A1 PRO 56 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 1m98A1 PRO 56 HB3 -0.03 0.01 0.10 -0.04 2.02 2.05 1m98A1 PRO 56 HG2 0.15 0.04 0.13 -0.04 2.03 2.31 1m98A1 PRO 56 HG3 0.25 0.09 0.11 -0.04 2.03 2.44 1m98A1 PRO 56 HD2 -0.05 0.08 0.15 -0.04 3.68 3.82 1m98A1 PRO 56 HD3 -0.73 0.16 0.23 -0.04 3.65 3.27 1m98A1 GLY 57 H -0.16 0.07 0.14 -0.55 8.43 7.93 1m98A1 GLY 57 HA2 -0.06 0.22 0.52 -0.51 4.01 4.19 1m98A1 GLY 57 HA3 -0.07 -0.01 0.38 -0.51 4.01 3.80 1m98A1 ALA 58 H -0.03 0.20 0.17 -0.55 8.40 8.20 1m98A1 ALA 58 HA -0.01 0.13 0.46 -0.75 4.34 4.17 1m98A1 ALA 58 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1m98A1 ALA 59 H -0.02 0.10 -0.09 -0.55 8.40 7.84 1m98A1 ALA 59 HA -0.01 0.09 0.31 -0.75 4.34 3.98 1m98A1 ALA 59 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1m98A1 ASN 60 H 0.01 0.13 -0.86 -0.55 8.53 7.27 1m98A1 ASN 60 HA 0.16 0.17 0.77 -0.75 4.76 5.11 1m98A1 ASN 60 HB2 -0.03 -0.04 -0.04 -0.04 2.88 2.73 1m98A1 ASN 60 HB3 -0.00 0.09 0.02 -0.04 2.79 2.86 1m98A1 ASN 60 HD21 0.28 0.24 -0.09 -0.04 7.03 7.42 1m98A1 ASN 60 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.61 1m98A1 MET 61 H 0.01 0.38 0.05 -0.55 8.47 8.37 1m98A1 MET 61 HA 0.01 0.04 0.19 -0.75 4.52 4.00 1m98A1 MET 61 HB2 0.00 0.00 0.15 -0.04 2.15 2.27 1m98A1 MET 61 HB3 0.01 -0.04 0.02 -0.04 2.03 1.99 1m98A1 MET 61 HG2 0.05 -0.01 -0.02 -0.04 2.63 2.61 1m98A1 MET 61 HG3 0.02 0.11 -0.04 -0.04 2.56 2.61 1m98A1 MET 61 HE3 0.01 0.05 -0.24 -0.04 2.10 1.88 1m98A1 GLN 62 H -0.05 0.49 -0.26 -0.55 8.47 8.11 1m98A1 GLN 62 HA -0.09 -0.02 0.17 -0.75 4.36 3.65 1m98A1 GLN 62 HB2 -0.25 -0.03 -0.01 -0.04 2.15 1.82 1m98A1 GLN 62 HB3 -0.16 0.05 0.05 -0.04 2.02 1.91 1m98A1 GLN 62 HG2 -0.40 0.02 -0.22 -0.04 2.40 1.75 1m98A1 GLN 62 HG3 -1.22 0.02 -0.22 -0.04 2.39 0.93 1m98A1 GLN 62 HE21 -0.08 -0.06 0.04 -0.04 6.97 6.82 1m98A1 GLN 62 HE22 -0.01 0.38 0.08 -0.04 7.69 8.10 1m98A1 PHE 63 H -0.02 0.37 -0.30 -0.55 8.34 7.84 1m98A1 PHE 63 HA -0.08 0.05 0.37 -0.75 4.62 4.21 1m98A1 PHE 63 HB2 -0.42 0.07 0.02 -0.04 3.15 2.78 1m98A1 PHE 63 HB3 -0.35 -0.00 -0.04 -0.04 3.06 2.63 1m98A1 PHE 63 HD2 -0.08 0.10 -0.02 -0.04 7.28 7.24 1m98A1 PHE 63 HE2 -0.04 0.19 0.07 -0.04 7.38 7.56 1m98A1 PHE 63 HZ -0.03 -0.00 0.02 -0.04 7.32 7.27 1m98A1 ALA 64 H -0.16 0.39 -0.12 -0.55 8.40 7.96 1m98A1 ALA 64 HA -0.24 0.11 0.67 -0.75 4.34 4.13 1m98A1 ALA 64 HB3 -0.31 0.02 0.02 -0.04 1.41 1.11 1m98A1 GLU 65 H -0.02 0.37 -0.32 -0.55 8.60 8.08 1m98A1 GLU 65 HA 0.08 -0.00 0.13 -0.75 4.29 3.74 1m98A1 GLU 65 HB2 -0.00 0.04 -0.06 -0.04 2.09 2.03 1m98A1 GLU 65 HB3 -0.00 0.12 0.09 -0.04 1.99 2.16 1m98A1 GLU 65 HG2 0.04 -0.02 -0.20 -0.04 2.34 2.12 1m98A1 GLU 65 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.30 1m98A1 ASN 66 H 0.08 0.23 -0.30 -0.55 8.53 7.99 1m98A1 ASN 66 HA 0.07 0.03 0.33 -0.75 4.76 4.44 1m98A1 ASN 66 HB2 0.06 0.04 0.06 -0.04 2.88 3.01 1m98A1 ASN 66 HB3 0.12 0.02 0.05 -0.04 2.79 2.94 1m98A1 ASN 66 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 1m98A1 ASN 66 HD22 0.09 0.03 -0.06 -0.04 7.74 7.75 1m98A1 THR 67 H 0.22 0.19 -0.15 -0.55 8.28 7.99 1m98A1 THR 67 HA 0.15 -0.03 0.41 -0.75 4.39 4.16 1m98A1 THR 67 HB 0.48 0.13 0.18 -0.04 4.32 5.07 1m98A1 THR 67 HG23 0.10 -0.01 -0.01 -0.04 1.22 1.26 1m98A1 LEU 68 H 0.26 0.58 -0.15 -0.55 8.37 8.51 1m98A1 LEU 68 HA 0.27 -0.02 0.31 -0.75 4.35 4.17 1m98A1 LEU 68 HB2 0.19 0.10 0.01 -0.04 1.64 1.89 1m98A1 LEU 68 HB3 0.32 -0.01 -0.07 -0.04 1.64 1.83 1m98A1 LEU 68 HG 0.40 -0.03 -0.03 -0.04 1.64 1.94 1m98A1 LEU 68 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.79 1m98A1 LEU 68 HD23 -0.22 0.02 -0.04 -0.04 0.89 0.61 1m98A1 GLN 69 H 0.13 0.59 -0.14 -0.55 8.47 8.51 1m98A1 GLN 69 HA 0.05 0.01 0.32 -0.75 4.36 3.98 1m98A1 GLN 69 HB2 0.07 0.05 0.11 -0.04 2.15 2.34 1m98A1 GLN 69 HB3 0.06 0.06 0.10 -0.04 2.02 2.20 1m98A1 GLN 69 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.30 1m98A1 GLN 69 HG3 0.02 -0.00 -0.12 -0.04 2.39 2.24 1m98A1 GLN 69 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1m98A1 GLN 69 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59 1m98A1 GLU 70 H 0.08 0.50 -0.17 -0.55 8.60 8.47 1m98A1 GLU 70 HA 0.03 -0.01 0.31 -0.75 4.29 3.87 1m98A1 GLU 70 HB2 0.07 0.17 0.21 -0.04 2.09 2.49 1m98A1 GLU 70 HB3 0.04 -0.09 -0.01 -0.04 1.99 1.89 1m98A1 GLU 70 HG2 0.03 -0.05 0.02 -0.04 2.34 2.29 1m98A1 GLU 70 HG3 0.05 0.16 0.05 -0.04 2.34 2.56 1m98A1 ILE 71 H 0.09 0.47 -0.03 -0.55 8.25 8.23 1m98A1 ILE 71 HA 0.03 -0.08 0.43 -0.75 4.18 3.81 1m98A1 ILE 71 HB 0.13 0.14 0.16 -0.04 1.89 2.27 1m98A1 ILE 71 HG12 0.06 -0.08 0.02 -0.04 1.49 1.45 1m98A1 ILE 71 HG13 0.11 0.04 0.06 -0.04 1.21 1.38 1m98A1 ILE 71 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 1m98A1 ILE 71 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.95 1m98A1 ARG 72 H 0.05 1.00 0.00 -0.55 8.46 8.96 1m98A1 ARG 72 HA -0.17 0.01 0.29 -0.75 4.34 3.71 1m98A1 ARG 72 HB2 -0.06 0.07 0.01 -0.04 1.90 1.89 1m98A1 ARG 72 HB3 -0.09 0.05 0.08 -0.04 1.80 1.80 1m98A1 ARG 72 HG2 -0.64 0.05 0.06 -0.04 1.67 1.10 1m98A1 ARG 72 HG3 -0.80 -0.10 -0.04 -0.04 1.67 0.69 1m98A1 ARG 72 HD2 -0.17 -0.08 -0.04 -0.04 3.22 2.90 1m98A1 ARG 72 HD3 -0.17 0.08 -0.08 -0.04 3.22 3.01 1m98A1 GLN 73 H -0.02 0.39 -0.66 -0.55 8.47 7.64 1m98A1 GLN 73 HA -0.05 0.18 1.00 -0.75 4.36 4.73 1m98A1 GLN 73 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1m98A1 GLN 73 HB3 -0.02 -0.14 0.14 -0.04 2.02 1.96 1m98A1 GLN 73 HG2 -0.04 0.02 -0.09 -0.04 2.40 2.25 1m98A1 GLN 73 HG3 -0.03 0.12 -0.11 -0.04 2.39 2.34 1m98A1 GLN 73 HE21 -0.00 -0.08 -0.04 -0.04 6.97 6.80 1m98A1 GLN 73 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.60 1m98A1 MET 74 H -0.01 0.50 0.11 -0.55 8.47 8.51 1m98A1 MET 74 HA -0.01 -0.03 0.51 -0.75 4.52 4.24 1m98A1 MET 74 HB2 -0.00 0.07 0.03 -0.04 2.15 2.21 1m98A1 MET 74 HB3 -0.00 -0.27 0.15 -0.04 2.03 1.86 1m98A1 MET 74 HG2 0.00 -0.06 -0.02 -0.04 2.63 2.51 1m98A1 MET 74 HG3 0.01 0.29 0.13 -0.04 2.56 2.95 1m98A1 MET 74 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 1m98A1 THR 75 H -0.01 -0.03 0.19 -0.55 8.28 7.88 1m98A1 THR 75 HA -0.02 0.32 0.74 -0.75 4.39 4.68 1m98A1 THR 75 HB -0.01 -0.00 0.19 -0.04 4.32 4.46 1m98A1 THR 75 HG23 -0.01 0.04 0.08 -0.04 1.22 1.29 1m98A1 PRO 76 HA -0.02 0.10 0.59 -0.51 4.44 4.59 1m98A1 PRO 76 HB2 -0.02 -0.04 0.08 -0.04 2.28 2.26 1m98A1 PRO 76 HB3 -0.03 0.08 0.08 -0.04 2.02 2.12 1m98A1 PRO 76 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1m98A1 PRO 76 HG3 -0.03 0.17 0.06 -0.04 2.03 2.20 1m98A1 PRO 76 HD2 -0.02 0.03 0.25 -0.04 3.68 3.90 1m98A1 PRO 76 HD3 -0.02 0.30 0.20 -0.04 3.65 4.10 1m98A1 LEU 77 H -0.01 0.16 -0.08 -0.55 8.37 7.90 1m98A1 LEU 77 HA -0.01 0.11 0.46 -0.75 4.35 4.15 1m98A1 LEU 77 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1m98A1 LEU 77 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 1m98A1 LEU 77 HG -0.01 -0.00 -0.17 -0.04 1.64 1.42 1m98A1 LEU 77 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.94 1m98A1 LEU 77 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1m98A1 GLN 78 H -0.01 0.04 -0.33 -0.55 8.47 7.62 1m98A1 GLN 78 HA -0.00 0.05 0.46 -0.75 4.36 4.12 1m98A1 GLN 78 HB2 -0.01 0.06 0.18 -0.04 2.15 2.35 1m98A1 GLN 78 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 1m98A1 GLN 78 HG2 -0.00 0.04 0.04 -0.04 2.40 2.44 1m98A1 GLN 78 HG3 -0.01 -0.08 0.05 -0.04 2.39 2.32 1m98A1 GLN 78 HE21 -0.01 0.06 0.04 -0.04 6.97 7.03 1m98A1 GLN 78 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 1m98A1 GLN 79 H -0.01 0.59 -0.12 -0.55 8.47 8.38 1m98A1 GLN 79 HA 0.01 0.03 0.41 -0.75 4.36 4.05 1m98A1 GLN 79 HB2 -0.01 0.01 0.17 -0.04 2.15 2.27 1m98A1 GLN 79 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.95 1m98A1 GLN 79 HG2 0.00 0.03 -0.01 -0.04 2.40 2.38 1m98A1 GLN 79 HG3 -0.01 0.05 -0.11 -0.04 2.39 2.28 1m98A1 GLN 79 HE21 -0.06 0.27 0.02 -0.04 6.97 7.17 1m98A1 GLN 79 HE22 -0.04 0.31 -0.07 -0.04 7.69 7.85 1m98A1 THR 80 H -0.01 0.51 -0.15 -0.55 8.28 8.08 1m98A1 THR 80 HA 0.00 0.09 0.45 -0.75 4.39 4.18 1m98A1 THR 80 HB -0.01 0.07 0.18 -0.04 4.32 4.51 1m98A1 THR 80 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 1m98A1 GLN 81 H 0.00 0.50 -0.17 -0.55 8.47 8.26 1m98A1 GLN 81 HA 0.01 -0.02 0.31 -0.75 4.36 3.89 1m98A1 GLN 81 HB2 0.00 0.15 0.20 -0.04 2.15 2.46 1m98A1 GLN 81 HB3 0.00 -0.01 -0.14 -0.04 2.02 1.83 1m98A1 GLN 81 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 1m98A1 GLN 81 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.33 1m98A1 GLN 81 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1m98A1 GLN 81 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 1m98A1 ALA 82 H 0.02 0.44 -0.42 -0.55 8.40 7.89 1m98A1 ALA 82 HA 0.01 -0.04 0.47 -0.75 4.34 4.03 1m98A1 ALA 82 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1m98A1 MET 83 H 0.06 0.54 -0.06 -0.55 8.47 8.46 1m98A1 MET 83 HA 0.23 0.06 0.64 -0.75 4.52 4.69 1m98A1 MET 83 HB2 0.11 0.10 0.22 -0.04 2.15 2.54 1m98A1 MET 83 HB3 0.32 -0.03 0.05 -0.04 2.03 2.33 1m98A1 MET 83 HG2 0.11 -0.04 0.01 -0.04 2.63 2.68 1m98A1 MET 83 HG3 0.07 0.13 0.06 -0.04 2.56 2.77 1m98A1 MET 83 HE3 0.04 0.05 -0.12 -0.04 2.10 2.03 1m98A1 CYS 84 H 0.05 0.73 -0.03 -0.55 8.50 8.70 1m98A1 CYS 84 HA 0.03 -0.01 0.19 -0.75 4.58 4.03 1m98A1 CYS 84 HB2 0.01 0.12 0.08 -0.04 2.97 3.13 1m98A1 CYS 84 HB3 0.01 -0.01 -0.10 -0.04 2.97 2.82 1m98A1 ASP 85 H 0.03 0.54 -0.30 -0.55 8.40 8.12 1m98A1 ASP 85 HA 0.01 -0.02 0.46 -0.75 4.63 4.32 1m98A1 ASP 85 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 1m98A1 ASP 85 HB3 0.00 -0.07 -0.02 -0.04 2.70 2.57 1m98A1 LEU 86 H 0.04 0.54 -0.18 -0.55 8.37 8.22 1m98A1 LEU 86 HA -0.06 -0.06 0.44 -0.75 4.35 3.92 1m98A1 LEU 86 HB2 0.19 0.17 0.25 -0.04 1.64 2.21 1m98A1 LEU 86 HB3 0.03 0.02 0.05 -0.04 1.64 1.69 1m98A1 LEU 86 HG -0.07 -0.04 0.05 -0.04 1.64 1.54 1m98A1 LEU 86 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1m98A1 LEU 86 HD23 -0.61 -0.01 -0.02 -0.04 0.89 0.21 1m98A1 ALA 87 H 0.06 0.33 -0.26 -0.55 8.40 7.98 1m98A1 ALA 87 HA 0.04 0.16 0.47 -0.75 4.34 4.26 1m98A1 ALA 87 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1m98A1 ASN 88 H 0.01 0.37 -0.08 -0.55 8.53 8.29 1m98A1 ASN 88 HA -0.01 0.10 0.63 -0.75 4.76 4.73 1m98A1 ASN 88 HB2 0.01 0.10 0.19 -0.04 2.88 3.13 1m98A1 ASN 88 HB3 0.01 -0.06 -0.02 -0.04 2.79 2.68 1m98A1 ASN 88 HD21 -0.01 -0.16 0.04 -0.04 7.03 6.86 1m98A1 ASN 88 HD22 -0.00 0.08 -0.05 -0.04 7.74 7.73 1m98A1 ARG 89 H 0.02 0.26 -0.39 -0.55 8.46 7.79 1m98A1 ARG 89 HA 0.03 0.16 0.20 -0.75 4.34 3.98 1m98A1 ARG 89 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1m98A1 ARG 89 HB3 -0.00 -0.02 0.18 -0.04 1.80 1.92 1m98A1 ARG 89 HG2 0.02 0.07 -0.12 -0.04 1.67 1.59 1m98A1 ARG 89 HG3 0.01 -0.04 -0.32 -0.04 1.67 1.27 1m98A1 ARG 89 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 1m98A1 ARG 89 HD3 -0.01 -0.22 -0.00 -0.04 3.22 2.95 1m98A1 THR 90 H 0.03 0.27 -0.10 -0.55 8.28 7.93 1m98A1 THR 90 HA 0.06 0.15 0.48 -0.75 4.39 4.33 1m98A1 THR 90 HB 0.02 -0.04 -0.01 -0.04 4.32 4.24 1m98A1 THR 90 HG23 0.02 0.01 -0.12 -0.04 1.22 1.08 1m98A1 ASP 91 H 0.05 0.13 0.12 -0.55 8.40 8.16 1m98A1 ASP 91 HA -0.06 0.09 0.45 -0.75 4.63 4.36 1m98A1 ASP 91 HB2 0.08 0.05 0.14 -0.04 2.71 2.94 1m98A1 ASP 91 HB3 -0.03 -0.03 0.21 -0.04 2.70 2.81 1m98A1 THR 92 H -0.08 0.29 0.28 -0.55 8.28 8.23 1m98A1 THR 92 HA -0.07 0.24 0.71 -0.75 4.39 4.51 1m98A1 THR 92 HB -0.04 0.03 0.13 -0.04 4.32 4.40 1m98A1 THR 92 HG23 -0.02 0.06 -0.33 -0.04 1.22 0.89 1m98A1 PRO 93 HA -0.08 0.11 0.40 -0.51 4.44 4.35 1m98A1 PRO 93 HB2 -0.04 0.01 0.12 -0.04 2.28 2.33 1m98A1 PRO 93 HB3 -0.05 0.08 0.10 -0.04 2.02 2.11 1m98A1 PRO 93 HG2 -0.04 0.08 0.10 -0.04 2.03 2.13 1m98A1 PRO 93 HG3 -0.05 0.08 0.09 -0.04 2.03 2.11 1m98A1 PRO 93 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 1m98A1 PRO 93 HD3 -0.05 0.19 0.22 -0.04 3.65 3.97 1m98A1 ILE 94 H -0.05 0.16 -0.06 -0.55 8.25 7.74 1m98A1 ILE 94 HA -0.12 0.08 0.46 -0.75 4.18 3.85 1m98A1 ILE 94 HB -0.05 -0.00 0.07 -0.04 1.89 1.88 1m98A1 ILE 94 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 1m98A1 ILE 94 HG13 -0.02 -0.06 0.04 -0.04 1.21 1.13 1m98A1 ILE 94 HG23 -0.09 0.03 -0.04 -0.04 0.93 0.79 1m98A1 ILE 94 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1m98A1 CYS 95 H -0.07 0.07 -0.35 -0.55 8.50 7.60 1m98A1 CYS 95 HA -0.09 0.14 0.56 -0.75 4.58 4.45 1m98A1 CYS 95 HB2 -0.03 -0.15 0.19 -0.04 2.97 2.95 1m98A1 CYS 95 HB3 0.06 -0.01 -0.02 -0.04 2.97 2.96 1m98A1 ARG 96 H -0.08 0.44 -0.08 -0.55 8.46 8.18 1m98A1 ARG 96 HA 0.12 0.07 0.49 -0.75 4.34 4.28 1m98A1 ARG 96 HB2 -0.09 0.07 0.18 -0.04 1.90 2.02 1m98A1 ARG 96 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.74 1m98A1 ARG 96 HG2 -0.29 0.03 0.00 -0.04 1.67 1.37 1m98A1 ARG 96 HG3 -0.36 -0.02 -0.02 -0.04 1.67 1.23 1m98A1 ARG 96 HD2 -0.16 -0.04 -0.08 -0.04 3.22 2.90 1m98A1 ARG 96 HD3 -0.11 0.01 -0.03 -0.04 3.22 3.05 1m98A1 THR 97 H -0.16 0.55 0.00 -0.55 8.28 8.13 1m98A1 THR 97 HA -0.23 0.03 0.48 -0.75 4.39 3.93 1m98A1 THR 97 HB -0.34 0.03 0.19 -0.04 4.32 4.16 1m98A1 THR 97 HG23 -0.35 -0.01 -0.08 -0.04 1.22 0.74 1m98A1 TYR 98 H -0.44 0.49 -0.13 -0.55 8.29 7.65 1m98A1 TYR 98 HA -1.79 -0.05 0.33 -0.75 4.56 2.30 1m98A1 TYR 98 HB2 -0.64 -0.03 0.16 -0.04 3.06 2.51 1m98A1 TYR 98 HB3 -0.29 0.05 0.21 -0.04 2.98 2.91 1m98A1 TYR 98 HD2 -0.33 0.01 -0.15 -0.04 7.15 6.64 1m98A1 TYR 98 HE2 0.27 0.15 -0.05 -0.04 6.85 7.18 1m98A1 ALA 99 H -0.05 0.27 -0.33 -0.55 8.40 7.74 1m98A1 ALA 99 HA 0.04 0.18 0.27 -0.75 4.34 4.07 1m98A1 ALA 99 HB3 -0.02 -0.04 0.12 -0.04 1.41 1.42 1m98A1 SER 100 H -0.11 0.43 -0.42 -0.55 8.46 7.81 1m98A1 SER 100 HA 0.31 0.21 0.60 -0.75 4.49 4.86 1m98A1 SER 100 HB2 0.08 -0.18 -0.09 -0.04 3.95 3.72 1m98A1 SER 100 HB3 0.07 -0.04 0.12 -0.04 3.93 4.03 1m98A1 TRP 101 H 0.00 0.47 -0.30 -0.55 7.97 7.59 1m98A1 TRP 101 HA -0.08 0.06 0.53 -0.75 4.62 4.37 1m98A1 TRP 101 HB2 -0.28 0.24 0.13 -0.04 3.23 3.28 1m98A1 TRP 101 HB3 -0.16 -0.15 -0.02 -0.04 3.23 2.86 1m98A1 TRP 101 HD1 -0.02 -0.03 -0.16 -0.04 7.22 6.96 1m98A1 TRP 101 HE1 0.04 -0.03 -0.09 -0.04 10.20 10.08 1m98A1 TRP 101 HE3 -0.52 0.05 -0.05 -0.04 7.59 7.03 1m98A1 TRP 101 HZ2 -0.03 -0.03 0.00 -0.04 7.44 7.34 1m98A1 TRP 101 HZ3 -1.11 -0.00 -0.02 -0.04 7.13 5.96 1m98A1 TRP 101 HH2 -0.28 -0.08 0.02 -0.04 7.19 6.81 1m98A1 SER 102 H 0.01 0.28 0.35 -0.55 8.46 8.56 1m98A1 SER 102 HA 0.03 0.19 0.43 -0.75 4.49 4.38 1m98A1 SER 102 HB2 -0.03 0.05 0.21 -0.04 3.95 4.14 1m98A1 SER 102 HB3 -0.04 0.05 0.16 -0.04 3.93 4.06 1m98A1 PRO 103 HA 0.04 0.17 0.42 -0.51 4.44 4.56 1m98A1 PRO 103 HB2 0.05 -0.00 0.03 -0.04 2.28 2.31 1m98A1 PRO 103 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 1m98A1 PRO 103 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 1m98A1 PRO 103 HG3 0.05 0.11 0.10 -0.04 2.03 2.25 1m98A1 PRO 103 HD2 -0.00 0.11 0.23 -0.04 3.68 3.97 1m98A1 PRO 103 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 1m98A1 ASN 104 H 0.07 0.20 -0.08 -0.55 8.53 8.17 1m98A1 ASN 104 HA 0.39 0.08 0.45 -0.75 4.76 4.93 1m98A1 ASN 104 HB2 0.07 0.03 0.14 -0.04 2.88 3.08 1m98A1 ASN 104 HB3 0.23 -0.03 0.03 -0.04 2.79 2.98 1m98A1 ASN 104 HD21 0.09 0.08 0.01 -0.04 7.03 7.16 1m98A1 ASN 104 HD22 0.02 0.00 0.03 -0.04 7.74 7.76 1m98A1 ILE 105 H -0.02 0.20 -0.28 -0.55 8.25 7.60 1m98A1 ILE 105 HA -0.10 0.00 0.24 -0.75 4.18 3.57 1m98A1 ILE 105 HB -0.20 0.17 0.08 -0.04 1.89 1.90 1m98A1 ILE 105 HG12 -0.23 -0.08 0.15 -0.04 1.49 1.28 1m98A1 ILE 105 HG13 -0.46 0.14 0.07 -0.04 1.21 0.92 1m98A1 ILE 105 HG23 -1.09 0.00 -0.15 -0.04 0.93 -0.35 1m98A1 ILE 105 HD13 -0.49 -0.03 -0.01 -0.04 0.88 0.31 1m98A1 LYS 106 H 0.03 0.58 -0.10 -0.55 8.42 8.38 1m98A1 LYS 106 HA 0.21 -0.03 0.40 -0.75 4.32 4.15 1m98A1 LYS 106 HB2 0.08 0.08 0.06 -0.04 1.87 2.04 1m98A1 LYS 106 HB3 0.20 0.01 -0.09 -0.04 1.79 1.86 1m98A1 LYS 106 HG2 -0.73 -0.07 0.03 -0.04 1.46 0.64 1m98A1 LYS 106 HG3 -0.01 0.14 -0.11 -0.04 1.46 1.44 1m98A1 LYS 106 HD2 0.02 -0.15 -0.08 -0.04 1.69 1.44 1m98A1 LYS 106 HD3 -0.03 0.11 -0.03 -0.04 1.68 1.69 1m98A1 LYS 106 HE2 -0.21 -0.03 -0.05 -0.04 2.99 2.65 1m98A1 LYS 106 HE3 -0.06 0.24 0.06 -0.04 2.99 3.19 1m98A1 LEU 107 H 0.06 0.63 -0.23 -0.55 8.37 8.29 1m98A1 LEU 107 HA 0.05 0.02 0.47 -0.75 4.35 4.15 1m98A1 LEU 107 HB2 -0.42 0.08 0.16 -0.04 1.64 1.42 1m98A1 LEU 107 HB3 -1.10 -0.06 0.02 -0.04 1.64 0.47 1m98A1 LEU 107 HG -0.14 0.17 0.04 -0.04 1.64 1.66 1m98A1 LEU 107 HD13 -0.68 -0.04 -0.08 -0.04 0.93 0.09 1m98A1 LEU 107 HD23 -0.28 -0.02 -0.01 -0.04 0.89 0.54 1m98A1 GLY 108 H 0.21 0.61 -0.09 -0.55 8.43 8.61 1m98A1 GLY 108 HA2 0.36 -0.00 0.38 -0.51 4.01 4.24 1m98A1 GLY 108 HA3 0.24 0.00 0.32 -0.51 4.01 4.06 1m98A1 PHE 109 H 0.19 0.75 -0.10 -0.55 8.34 8.63 1m98A1 PHE 109 HA -0.06 -0.08 0.38 -0.75 4.62 4.11 1m98A1 PHE 109 HB2 -0.09 -0.06 0.07 -0.04 3.15 3.03 1m98A1 PHE 109 HB3 0.12 0.32 0.23 -0.04 3.06 3.69 1m98A1 PHE 109 HD2 -0.18 0.04 -0.02 -0.04 7.28 7.07 1m98A1 PHE 109 HE2 -0.48 -0.02 -0.10 -0.04 7.38 6.74 1m98A1 PHE 109 HZ -0.24 -0.03 -0.09 -0.04 7.32 6.92 1m98A1 TRP 110 H 0.40 0.70 -0.02 -0.55 7.97 8.50 1m98A1 TRP 110 HA -0.28 -0.05 0.34 -0.75 4.62 3.87 1m98A1 TRP 110 HB2 0.02 0.09 0.15 -0.04 3.23 3.45 1m98A1 TRP 110 HB3 -0.10 -0.05 -0.01 -0.04 3.23 3.04 1m98A1 TRP 110 HD1 0.42 0.14 -0.02 -0.04 7.22 7.72 1m98A1 TRP 110 HE1 0.24 0.07 -0.01 -0.04 10.20 10.47 1m98A1 TRP 110 HE3 -0.10 -0.05 0.02 -0.04 7.59 7.42 1m98A1 TRP 110 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.43 1m98A1 TRP 110 HZ3 -0.03 -0.02 -0.05 -0.04 7.13 7.00 1m98A1 TRP 110 HH2 0.02 -0.07 0.01 -0.04 7.19 7.11 1m98A1 TYR 111 H 0.23 0.78 -0.20 -0.55 8.29 8.55 1m98A1 TYR 111 HA 0.01 -0.02 0.38 -0.75 4.56 4.18 1m98A1 TYR 111 HB2 0.09 0.02 0.10 -0.04 3.06 3.23 1m98A1 TYR 111 HB3 0.09 0.12 0.21 -0.04 2.98 3.37 1m98A1 TYR 111 HD2 0.12 0.01 -0.04 -0.04 7.15 7.20 1m98A1 TYR 111 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.83 1m98A1 GLU 112 H 0.02 0.62 -0.08 -0.55 8.60 8.61 1m98A1 GLU 112 HA -0.38 -0.03 0.38 -0.75 4.29 3.52 1m98A1 GLU 112 HB2 -0.28 0.16 0.16 -0.04 2.09 2.09 1m98A1 GLU 112 HB3 -0.63 -0.08 -0.04 -0.04 1.99 1.21 1m98A1 GLU 112 HG2 0.07 0.16 0.07 -0.04 2.34 2.59 1m98A1 GLU 112 HG3 -0.06 -0.07 -0.01 -0.04 2.34 2.15 1m98A1 LEU 113 H -0.44 0.57 -0.04 -0.55 8.37 7.91 1m98A1 LEU 113 HA -0.23 -0.04 0.39 -0.75 4.35 3.71 1m98A1 LEU 113 HB2 -0.33 0.13 0.13 -0.04 1.64 1.53 1m98A1 LEU 113 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.45 1m98A1 LEU 113 HG -0.99 0.05 -0.00 -0.04 1.64 0.66 1m98A1 LEU 113 HD13 -1.10 -0.01 -0.06 -0.04 0.93 -0.28 1m98A1 LEU 113 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 1m98A1 GLY 114 H -0.04 0.69 -0.24 -0.55 8.43 8.29 1m98A1 GLY 114 HA2 0.24 -0.06 0.33 -0.51 4.01 4.01 1m98A1 GLY 114 HA3 0.01 0.11 0.32 -0.51 4.01 3.95 1m98A1 ARG 115 H -0.26 0.42 -0.15 -0.55 8.46 7.92 1m98A1 ARG 115 HA -0.02 0.00 0.35 -0.75 4.34 3.92 1m98A1 ARG 115 HB2 -0.23 0.07 0.18 -0.04 1.90 1.87 1m98A1 ARG 115 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.71 1m98A1 ARG 115 HG2 -0.42 -0.01 0.03 -0.04 1.67 1.23 1m98A1 ARG 115 HG3 -0.67 0.09 0.02 -0.04 1.67 1.06 1m98A1 ARG 115 HD2 -0.10 -0.01 -0.00 -0.04 3.22 3.07 1m98A1 ARG 115 HD3 -0.29 -0.01 -0.03 -0.04 3.22 2.84 1m98A1 PHE 116 H -0.13 0.65 -0.03 -0.55 8.34 8.27 1m98A1 PHE 116 HA -0.01 -0.03 0.28 -0.75 4.62 4.10 1m98A1 PHE 116 HB2 -0.04 0.21 0.15 -0.04 3.15 3.43 1m98A1 PHE 116 HB3 -0.03 -0.08 -0.19 -0.04 3.06 2.72 1m98A1 PHE 116 HD2 -0.04 -0.04 -0.09 -0.04 7.28 7.07 1m98A1 PHE 116 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 1m98A1 PHE 116 HZ 0.00 -0.05 -0.10 -0.04 7.32 7.13 1m98A1 MET 117 H 0.16 0.66 -0.29 -0.55 8.47 8.45 1m98A1 MET 117 HA 0.03 0.16 0.39 -0.75 4.52 4.34 1m98A1 MET 117 HB2 0.25 0.25 0.17 -0.04 2.15 2.77 1m98A1 MET 117 HB3 -0.14 -0.13 -0.01 -0.04 2.03 1.71 1m98A1 MET 117 HG2 -0.02 0.06 -0.27 -0.04 2.63 2.37 1m98A1 MET 117 HG3 0.10 0.15 -0.10 -0.04 2.56 2.67 1m98A1 MET 117 HE3 -0.24 0.06 -0.03 -0.04 2.10 1.85 1m98A1 ASP 118 H 0.19 0.65 0.07 -0.55 8.40 8.77 1m98A1 ASP 118 HA 0.22 -0.01 0.49 -0.75 4.63 4.57 1m98A1 ASP 118 HB2 0.13 0.09 0.22 -0.04 2.71 3.11 1m98A1 ASP 118 HB3 0.11 -0.06 -0.01 -0.04 2.70 2.70 1m98A1 GLN 119 H 0.12 0.44 -0.36 -0.55 8.47 8.12 1m98A1 GLN 119 HA 0.06 0.10 0.65 -0.75 4.36 4.41 1m98A1 GLN 119 HB2 0.11 0.00 0.05 -0.04 2.15 2.28 1m98A1 GLN 119 HB3 0.06 -0.07 0.13 -0.04 2.02 2.09 1m98A1 GLN 119 HG2 0.07 -0.05 -0.04 -0.04 2.40 2.34 1m98A1 GLN 119 HG3 0.09 0.14 -0.04 -0.04 2.39 2.54 1m98A1 GLN 119 HE21 0.10 -0.04 -0.05 -0.04 6.97 6.94 1m98A1 GLN 119 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.68 1m98A1 GLY 120 H 0.05 0.39 -0.32 -0.55 8.43 8.00 1m98A1 GLY 120 HA2 -0.00 0.07 0.31 -0.51 4.01 3.88 1m98A1 GLY 120 HA3 0.00 -0.02 0.34 -0.51 4.01 3.83 1m98A1 LEU 121 H 0.02 0.47 -0.27 -0.55 8.37 8.04 1m98A1 LEU 121 HA -0.08 0.07 0.52 -0.75 4.35 4.11 1m98A1 LEU 121 HB2 -0.10 -0.06 0.00 -0.04 1.64 1.45 1m98A1 LEU 121 HB3 -0.35 -0.02 0.02 -0.04 1.64 1.25 1m98A1 LEU 121 HG 0.00 0.09 -0.15 -0.04 1.64 1.53 1m98A1 LEU 121 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 1m98A1 LEU 121 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 1m98A1 VAL 122 H 0.02 0.32 -0.30 -0.55 8.24 7.72 1m98A1 VAL 122 HA -0.03 0.14 0.46 -0.75 4.13 3.95 1m98A1 VAL 122 HB 0.12 -0.05 -0.19 -0.04 2.12 1.96 1m98A1 VAL 122 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 1m98A1 VAL 122 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 1m98A1 ALA 123 H -0.03 0.04 -0.00 -0.55 8.40 7.86 1m98A1 ALA 123 HA -0.05 0.09 0.38 -0.75 4.34 4.00 1m98A1 ALA 123 HB3 -0.05 -0.04 0.10 -0.04 1.41 1.38 1m98A1 PRO 124 HA -0.33 0.09 0.55 -0.51 4.44 4.24 1m98A1 PRO 124 HB2 -0.24 0.05 -0.17 -0.04 2.28 1.87 1m98A1 PRO 124 HB3 -0.34 0.05 0.10 -0.04 2.02 1.80 1m98A1 PRO 124 HG2 -0.08 -0.02 0.06 -0.04 2.03 1.95 1m98A1 PRO 124 HG3 -0.09 0.24 0.16 -0.04 2.03 2.30 1m98A1 PRO 124 HD2 -0.09 -0.01 0.11 -0.04 3.68 3.65 1m98A1 PRO 124 HD3 -0.07 0.13 0.22 -0.04 3.65 3.89 1m98A1 ILE 125 H -0.90 0.14 0.11 -0.55 8.25 7.05 1m98A1 ILE 125 HA -0.36 0.06 0.68 -0.75 4.18 3.80 1m98A1 ILE 125 HB -1.36 0.01 0.20 -0.04 1.89 0.69 1m98A1 ILE 125 HG12 -0.46 0.00 -0.00 -0.04 1.49 0.99 1m98A1 ILE 125 HG13 -0.41 -0.04 -0.01 -0.04 1.21 0.70 1m98A1 ILE 125 HG23 -0.45 0.04 -0.07 -0.04 0.93 0.41 1m98A1 ILE 125 HD13 -0.44 0.00 -0.11 -0.04 0.88 0.29 1m98A1 PRO 126 HA -0.04 0.05 0.32 -0.51 4.44 4.26 1m98A1 PRO 126 HB2 0.13 -0.06 -0.14 -0.04 2.28 2.17 1m98A1 PRO 126 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 1m98A1 PRO 126 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 1m98A1 PRO 126 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1m98A1 PRO 126 HD2 -0.20 0.03 0.25 -0.04 3.68 3.72 1m98A1 PRO 126 HD3 -0.13 0.38 0.14 -0.04 3.65 3.99 1m98A1 GLU 127 H 0.04 0.05 0.05 -0.55 8.60 8.19 1m98A1 GLU 127 HA 0.08 0.18 0.37 -0.75 4.29 4.17 1m98A1 GLU 127 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 1m98A1 GLU 127 HB3 0.06 -0.22 0.20 -0.04 1.99 1.99 1m98A1 GLU 127 HG2 0.07 0.07 0.00 -0.04 2.34 2.45 1m98A1 GLU 127 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 1m98A1 GLY 128 H 0.08 0.08 -0.02 -0.55 8.43 8.02 1m98A1 GLY 128 HA2 0.14 0.25 0.64 -0.51 4.01 4.53 1m98A1 GLY 128 HA3 0.06 -0.03 0.33 -0.51 4.01 3.86 1m98A1 TYR 129 H 0.31 0.46 -0.80 -0.55 8.29 7.71 1m98A1 TYR 129 HA 0.06 -0.05 0.28 -0.75 4.56 4.10 1m98A1 TYR 129 HB2 0.05 0.01 -0.12 -0.04 3.06 2.96 1m98A1 TYR 129 HB3 0.26 0.08 -0.11 -0.04 2.98 3.16 1m98A1 TYR 129 HD2 0.13 -0.01 -0.21 -0.04 7.15 7.02 1m98A1 TYR 129 HE2 0.05 -0.08 -0.12 -0.04 6.85 6.65 1m98A1 LYS 130 H -0.85 0.10 0.07 -0.55 8.42 7.19 1m98A1 LYS 130 HA -0.18 0.17 0.76 -0.75 4.32 4.32 1m98A1 LYS 130 HB2 -0.15 0.07 0.03 -0.04 1.87 1.78 1m98A1 LYS 130 HB3 -0.29 -0.07 0.14 -0.04 1.79 1.54 1m98A1 LYS 130 HG2 -0.21 -0.11 -0.36 -0.04 1.46 0.74 1m98A1 LYS 130 HG3 -0.12 0.12 -0.15 -0.04 1.46 1.27 1m98A1 LYS 130 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 1m98A1 LYS 130 HD3 -0.12 -0.04 -0.02 -0.04 1.68 1.47 1m98A1 LYS 130 HE2 -0.07 -0.08 -0.10 -0.04 2.99 2.70 1m98A1 LYS 130 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.86 1m98A1 LEU 131 H -0.05 0.23 0.03 -0.55 8.37 8.03 1m98A1 LEU 131 HA 0.12 0.00 0.58 -0.75 4.35 4.29 1m98A1 LEU 131 HB2 0.05 0.03 0.03 -0.04 1.64 1.71 1m98A1 LEU 131 HB3 0.09 -0.06 -0.06 -0.04 1.64 1.58 1m98A1 LEU 131 HG 0.33 0.06 -0.11 -0.04 1.64 1.88 1m98A1 LEU 131 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 1m98A1 LEU 131 HD23 0.37 -0.03 -0.05 -0.04 0.89 1.14 1m98A1 SER 132 H 0.04 0.04 0.15 -0.55 8.46 8.15 1m98A1 SER 132 HA -0.03 0.16 0.42 -0.75 4.49 4.29 1m98A1 SER 132 HB2 -0.01 0.00 0.18 -0.04 3.95 4.09 1m98A1 SER 132 HB3 0.01 0.08 0.17 -0.04 3.93 4.14 1m98A1 ALA 133 H -0.01 0.16 0.16 -0.55 8.40 8.16 1m98A1 ALA 133 HA -0.01 0.17 0.43 -0.75 4.34 4.18 1m98A1 ALA 133 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1m98A1 ASN 134 H -0.00 0.11 0.02 -0.55 8.53 8.11 1m98A1 ASN 134 HA 0.01 0.11 0.47 -0.75 4.76 4.59 1m98A1 ASN 134 HB2 -0.00 -0.06 0.05 -0.04 2.88 2.83 1m98A1 ASN 134 HB3 0.00 0.12 -0.06 -0.04 2.79 2.82 1m98A1 ASN 134 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.02 1m98A1 ASN 134 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1m98A1 ALA 135 H 0.02 -0.01 -0.50 -0.55 8.40 7.37 1m98A1 ALA 135 HA 0.05 0.13 0.40 -0.75 4.34 4.16 1m98A1 ALA 135 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 1m98A1 ASN 136 H 0.02 0.43 -0.30 -0.55 8.53 8.13 1m98A1 ASN 136 HA 0.03 0.03 0.35 -0.75 4.76 4.41 1m98A1 ASN 136 HB2 0.00 0.11 0.20 -0.04 2.88 3.15 1m98A1 ASN 136 HB3 -0.00 -0.02 -0.04 -0.04 2.79 2.68 1m98A1 ASN 136 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.91 1m98A1 ASN 136 HD22 -0.02 0.15 -0.14 -0.04 7.74 7.69 1m98A1 ALA 137 H 0.01 0.43 -0.15 -0.55 8.40 8.15 1m98A1 ALA 137 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1m98A1 ALA 137 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1m98A1 ILE 138 H 0.03 0.43 -0.31 -0.55 8.25 7.85 1m98A1 ILE 138 HA 0.03 -0.00 0.27 -0.75 4.18 3.73 1m98A1 ILE 138 HB 0.08 0.06 0.14 -0.04 1.89 2.14 1m98A1 ILE 138 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.42 1m98A1 ILE 138 HG13 0.03 0.18 0.06 -0.04 1.21 1.44 1m98A1 ILE 138 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.92 1m98A1 ILE 138 HD13 0.05 -0.03 -0.29 -0.04 0.88 0.58 1m98A1 LEU 139 H 0.05 0.52 -0.23 -0.55 8.37 8.17 1m98A1 LEU 139 HA 0.06 0.02 0.36 -0.75 4.35 4.03 1m98A1 LEU 139 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 1m98A1 LEU 139 HB3 0.04 0.12 0.14 -0.04 1.64 1.90 1m98A1 LEU 139 HG 0.03 0.00 -0.20 -0.04 1.64 1.43 1m98A1 LEU 139 HD13 0.10 0.00 -0.02 -0.04 0.93 0.96 1m98A1 LEU 139 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 1m98A1 VAL 140 H 0.02 0.51 -0.12 -0.55 8.24 8.10 1m98A1 VAL 140 HA 0.00 0.01 0.36 -0.75 4.13 3.75 1m98A1 VAL 140 HB 0.00 0.13 0.18 -0.04 2.12 2.40 1m98A1 VAL 140 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 1m98A1 VAL 140 HG23 -0.00 0.04 0.04 -0.04 0.95 0.98 1m98A1 THR 141 H 0.01 0.54 -0.27 -0.55 8.28 8.01 1m98A1 THR 141 HA -0.00 -0.02 0.33 -0.75 4.39 3.94 1m98A1 THR 141 HB 0.01 0.27 0.16 -0.04 4.32 4.72 1m98A1 THR 141 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 1m98A1 ILE 142 H 0.01 0.40 -0.18 -0.55 8.25 7.93 1m98A1 ILE 142 HA -0.02 -0.05 0.41 -0.75 4.18 3.77 1m98A1 ILE 142 HB 0.01 0.11 0.20 -0.04 1.89 2.17 1m98A1 ILE 142 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 1m98A1 ILE 142 HG13 0.01 0.18 0.06 -0.04 1.21 1.42 1m98A1 ILE 142 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1m98A1 ILE 142 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1m98A1 GLN 143 H 0.00 0.54 -0.11 -0.55 8.47 8.36 1m98A1 GLN 143 HA -0.01 0.03 0.43 -0.75 4.36 4.05 1m98A1 GLN 143 HB2 -0.00 0.07 0.11 -0.04 2.15 2.28 1m98A1 GLN 143 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 1m98A1 GLN 143 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 1m98A1 GLN 143 HG3 0.01 0.04 0.01 -0.04 2.39 2.40 1m98A1 GLN 143 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.82 1m98A1 GLN 143 HE22 0.02 0.00 -0.10 -0.04 7.69 7.57 1m98A1 GLY 144 H -0.01 0.29 -0.44 -0.55 8.43 7.73 1m98A1 GLY 144 HA2 -0.01 0.05 0.70 -0.51 4.01 4.23 1m98A1 GLY 144 HA3 -0.01 -0.09 0.30 -0.51 4.01 3.71 1m98A1 ILE 145 H -0.02 0.36 -0.07 -0.55 8.25 7.97 1m98A1 ILE 145 HA -0.01 0.04 0.66 -0.75 4.18 4.11 1m98A1 ILE 145 HB -0.02 -0.19 0.16 -0.04 1.89 1.80 1m98A1 ILE 145 HG12 -0.02 0.40 0.16 -0.04 1.49 1.98 1m98A1 ILE 145 HG13 -0.03 0.01 -0.17 -0.04 1.21 0.99 1m98A1 ILE 145 HG23 -0.02 0.05 -0.00 -0.04 0.93 0.92 1m98A1 ILE 145 HD13 -0.03 -0.05 -0.14 -0.04 0.88 0.62 1m98A1 ASP 146 H -0.02 0.03 0.19 -0.55 8.40 8.06 1m98A1 ASP 146 HA -0.03 0.29 0.59 -0.75 4.63 4.73 1m98A1 ASP 146 HB2 -0.02 0.04 0.23 -0.04 2.71 2.92 1m98A1 ASP 146 HB3 -0.01 0.07 0.17 -0.04 2.70 2.89 1m98A1 PRO 147 HA -0.09 0.15 0.47 -0.51 4.44 4.46 1m98A1 PRO 147 HB2 -0.12 0.02 0.05 -0.04 2.28 2.19 1m98A1 PRO 147 HB3 -0.10 0.14 0.12 -0.04 2.02 2.14 1m98A1 PRO 147 HG2 -0.05 -0.03 0.17 -0.04 2.03 2.08 1m98A1 PRO 147 HG3 -0.05 0.15 0.14 -0.04 2.03 2.23 1m98A1 PRO 147 HD2 -0.03 0.05 0.28 -0.04 3.68 3.94 1m98A1 PRO 147 HD3 -0.04 0.28 0.21 -0.04 3.65 4.06 1m98A1 GLY 148 H -0.05 0.15 -0.12 -0.55 8.43 7.87 1m98A1 GLY 148 HA2 -0.07 0.09 0.23 -0.51 4.01 3.75 1m98A1 GLY 148 HA3 -0.03 0.00 0.22 -0.51 4.01 3.69 1m98A1 GLN 149 H -0.03 0.05 -0.40 -0.55 8.47 7.54 1m98A1 GLN 149 HA 0.01 0.04 0.57 -0.75 4.36 4.23 1m98A1 GLN 149 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 1m98A1 GLN 149 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1m98A1 GLN 149 HG2 0.04 0.01 0.03 -0.04 2.40 2.43 1m98A1 GLN 149 HG3 0.00 -0.08 0.03 -0.04 2.39 2.30 1m98A1 GLN 149 HE21 0.01 0.22 0.23 -0.04 6.97 7.38 1m98A1 GLN 149 HE22 0.02 0.17 0.12 -0.04 7.69 7.96 1m98A1 GLN 150 H -0.05 0.79 -0.05 -0.55 8.47 8.61 1m98A1 GLN 150 HA -0.05 -0.01 0.28 -0.75 4.36 3.83 1m98A1 GLN 150 HB2 -0.08 0.04 0.10 -0.04 2.15 2.17 1m98A1 GLN 150 HB3 -0.05 -0.04 -0.03 -0.04 2.02 1.86 1m98A1 GLN 150 HG2 -0.04 0.06 0.04 -0.04 2.40 2.42 1m98A1 GLN 150 HG3 -0.04 0.23 -0.20 -0.04 2.39 2.33 1m98A1 GLN 150 HE21 -0.03 -0.10 0.00 -0.04 6.97 6.80 1m98A1 GLN 150 HE22 -0.03 0.28 0.09 -0.04 7.69 7.99 1m98A1 ILE 151 H -0.09 0.51 -0.24 -0.55 8.25 7.87 1m98A1 ILE 151 HA -0.03 0.09 0.53 -0.75 4.18 4.02 1m98A1 ILE 151 HB 0.03 -0.04 0.02 -0.04 1.89 1.85 1m98A1 ILE 151 HG12 -0.14 0.14 0.05 -0.04 1.49 1.50 1m98A1 ILE 151 HG13 -0.02 0.04 -0.09 -0.04 1.21 1.09 1m98A1 ILE 151 HG23 -0.51 0.04 -0.07 -0.04 0.93 0.35 1m98A1 ILE 151 HD13 -0.11 -0.03 -0.10 -0.04 0.88 0.60 1m98A1 THR 152 H -0.02 0.33 -0.30 -0.55 8.28 7.74 1m98A1 THR 152 HA 0.02 0.03 0.44 -0.75 4.39 4.13 1m98A1 THR 152 HB 0.03 0.07 0.22 -0.04 4.32 4.61 1m98A1 THR 152 HG23 0.11 -0.02 -0.02 -0.04 1.22 1.25 1m98A1 VAL 153 H -0.04 0.62 -0.06 -0.55 8.24 8.20 1m98A1 VAL 153 HA -0.09 -0.02 0.29 -0.75 4.13 3.56 1m98A1 VAL 153 HB -0.09 0.13 0.09 -0.04 2.12 2.21 1m98A1 VAL 153 HG13 -0.18 -0.01 -0.17 -0.04 0.97 0.56 1m98A1 VAL 153 HG23 -0.08 0.04 0.00 -0.04 0.95 0.87 1m98A1 LEU 154 H -0.07 0.50 -0.25 -0.55 8.37 8.00 1m98A1 LEU 154 HA -0.18 -0.00 0.31 -0.75 4.35 3.73 1m98A1 LEU 154 HB2 -0.03 0.13 0.19 -0.04 1.64 1.89 1m98A1 LEU 154 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.49 1m98A1 LEU 154 HG -0.08 -0.03 -0.01 -0.04 1.64 1.48 1m98A1 LEU 154 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.73 1m98A1 LEU 154 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1m98A1 ARG 155 H -0.05 0.76 -0.12 -0.55 8.46 8.50 1m98A1 ARG 155 HA -0.09 -0.04 0.38 -0.75 4.34 3.84 1m98A1 ARG 155 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 1m98A1 ARG 155 HB3 -0.01 0.09 0.18 -0.04 1.80 2.02 1m98A1 ARG 155 HG2 -0.01 -0.00 -0.17 -0.04 1.67 1.45 1m98A1 ARG 155 HG3 -0.08 -0.05 0.01 -0.04 1.67 1.50 1m98A1 ARG 155 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 1m98A1 ARG 155 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 1m98A1 ASN 156 H -0.04 0.73 -0.12 -0.55 8.53 8.55 1m98A1 ASN 156 HA 0.01 -0.00 0.31 -0.75 4.76 4.32 1m98A1 ASN 156 HB2 -0.05 0.03 0.09 -0.04 2.88 2.91 1m98A1 ASN 156 HB3 -0.01 -0.04 0.00 -0.04 2.79 2.70 1m98A1 ASN 156 HD21 0.13 0.00 -0.07 -0.04 7.03 7.05 1m98A1 ASN 156 HD22 0.01 -0.07 -0.10 -0.04 7.74 7.54 1m98A1 CYS 157 H -0.16 0.64 -0.09 -0.55 8.50 8.34 1m98A1 CYS 157 HA -0.07 0.01 0.46 -0.75 4.58 4.22 1m98A1 CYS 157 HB2 -0.34 0.14 0.08 -0.04 2.97 2.81 1m98A1 CYS 157 HB3 -0.38 -0.06 -0.05 -0.04 2.97 2.45 1m98A1 VAL 158 H -0.08 0.47 -0.22 -0.55 8.24 7.86 1m98A1 VAL 158 HA -0.01 -0.00 0.52 -0.75 4.13 3.88 1m98A1 VAL 158 HB -0.02 0.15 0.19 -0.04 2.12 2.39 1m98A1 VAL 158 HG13 0.28 -0.02 -0.26 -0.04 0.97 0.92 1m98A1 VAL 158 HG23 -0.22 -0.01 -0.02 -0.04 0.95 0.65 1m98A1 VAL 159 H 0.05 0.56 -0.03 -0.55 8.24 8.27 1m98A1 VAL 159 HA 0.14 0.01 0.42 -0.75 4.13 3.94 1m98A1 VAL 159 HB 0.05 0.09 0.16 -0.04 2.12 2.38 1m98A1 VAL 159 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.90 1m98A1 VAL 159 HG23 0.05 -0.01 0.05 -0.04 0.95 0.99 1m98A1 ASP 160 H 0.07 0.34 -0.27 -0.55 8.40 8.00 1m98A1 ASP 160 HA 0.07 0.03 0.44 -0.75 4.63 4.41 1m98A1 ASP 160 HB2 0.06 0.05 0.07 -0.04 2.71 2.85 1m98A1 ASP 160 HB3 0.06 -0.05 0.06 -0.04 2.70 2.72 1m98A1 MET 161 H 0.22 0.29 -0.50 -0.55 8.47 7.93 1m98A1 MET 161 HA 0.07 0.09 0.66 -0.75 4.52 4.59 1m98A1 MET 161 HB2 0.17 0.07 0.06 -0.04 2.15 2.41 1m98A1 MET 161 HB3 -0.07 -0.14 -0.01 -0.04 2.03 1.77 1m98A1 MET 161 HG2 0.07 -0.04 -0.05 -0.04 2.63 2.57 1m98A1 MET 161 HG3 0.08 0.26 0.06 -0.04 2.56 2.92 1m98A1 MET 161 HE3 -0.19 -0.00 -0.15 -0.04 2.10 1.71 1m98A1 GLY 162 H -0.02 0.64 0.38 -0.55 8.43 8.88 1m98A1 GLY 162 HA2 -0.05 -0.18 0.37 -0.51 4.01 3.63 1m98A1 GLY 162 HA3 0.11 0.15 0.49 -0.51 4.01 4.24 1m98A1 PHE 163 H 0.16 0.25 0.07 -0.55 8.34 8.26 1m98A1 PHE 163 HA -0.04 0.07 0.17 -0.75 4.62 4.06 1m98A1 PHE 163 HB2 -0.04 -0.15 -0.18 -0.04 3.15 2.73 1m98A1 PHE 163 HB3 -0.10 0.04 -0.04 -0.04 3.06 2.92 1m98A1 PHE 163 HD2 -0.11 0.02 -0.12 -0.04 7.28 7.02 1m98A1 PHE 163 HE2 -0.01 -0.05 -0.01 -0.04 7.38 7.27 1m98A1 PHE 163 HZ -0.00 -0.07 -0.01 -0.04 7.32 7.20 1m98A1 ASP 164 H -0.41 0.13 0.19 -0.55 8.40 7.77 1m98A1 ASP 164 HA -0.24 0.21 0.65 -0.75 4.63 4.50 1m98A1 ASP 164 HB2 -0.16 0.18 0.16 -0.04 2.71 2.85 1m98A1 ASP 164 HB3 -0.32 -0.07 0.22 -0.04 2.70 2.50 1m98A1 THR 165 H -0.30 0.31 0.10 -0.55 8.28 7.84 1m98A1 THR 165 HA -0.53 0.14 0.75 -0.75 4.39 3.99 1m98A1 THR 165 HB -0.37 -0.05 0.10 -0.04 4.32 3.97 1m98A1 THR 165 HG23 -0.83 0.07 -0.15 -0.04 1.22 0.26 1m98A1 SER 166 H -0.23 0.10 -0.28 -0.55 8.46 7.51 1m98A1 SER 166 HA -0.09 0.16 0.41 -0.75 4.49 4.22 1m98A1 SER 166 HB2 -0.06 0.02 0.08 -0.04 3.95 3.94 1m98A1 SER 166 HB3 -0.09 0.04 0.08 -0.04 3.93 3.91 1m98A1 LYS 167 H -0.14 0.11 -0.32 -0.55 8.42 7.50 1m98A1 LYS 167 HA -0.03 0.17 0.55 -0.75 4.32 4.25 1m98A1 LYS 167 HB2 -0.04 0.02 -0.01 -0.04 1.87 1.80 1m98A1 LYS 167 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.83 1m98A1 LYS 167 HG2 -0.05 0.02 -0.14 -0.04 1.46 1.25 1m98A1 LYS 167 HG3 -0.09 0.00 -0.04 -0.04 1.46 1.30 1m98A1 LYS 167 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1m98A1 LYS 167 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1m98A1 LYS 167 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1m98A1 LYS 167 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 1m98A1 LEU 168 H -0.05 0.41 -0.59 -0.55 8.37 7.60 1m98A1 LEU 168 HA 0.04 0.08 0.84 -0.75 4.35 4.55 1m98A1 LEU 168 HB2 0.04 0.18 -0.00 -0.04 1.64 1.82 1m98A1 LEU 168 HB3 0.13 0.03 -0.01 -0.04 1.64 1.74 1m98A1 LEU 168 HG -0.01 -0.09 -0.11 -0.04 1.64 1.39 1m98A1 LEU 168 HD13 0.32 0.01 -0.00 -0.04 0.93 1.23 1m98A1 LEU 168 HD23 0.13 0.00 -0.15 -0.04 0.89 0.84 1m98A1 GLY 169 H 0.04 0.11 0.16 -0.55 8.43 8.20 1m98A1 GLY 169 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 1m98A1 GLY 169 HA3 0.03 -0.04 0.32 -0.51 4.01 3.81 1m98A1 SER 170 H 0.08 0.11 -0.20 -0.55 8.46 7.90 1m98A1 SER 170 HA 0.07 0.20 0.71 -0.75 4.49 4.71 1m98A1 SER 170 HB2 0.04 0.06 -0.14 -0.04 3.95 3.87 1m98A1 SER 170 HB3 0.05 -0.09 -0.06 -0.04 3.93 3.78 1m98A1 TYR 171 H 0.13 0.29 0.11 -0.55 8.29 8.26 1m98A1 TYR 171 HA 0.03 0.01 0.59 -0.75 4.56 4.44 1m98A1 TYR 171 HB2 0.03 0.02 -0.29 -0.04 3.06 2.78 1m98A1 TYR 171 HB3 0.03 0.10 -0.08 -0.04 2.98 2.99 1m98A1 TYR 171 HD2 0.06 0.18 -0.00 -0.04 7.15 7.34 1m98A1 TYR 171 HE2 0.08 -0.01 -0.09 -0.04 6.85 6.79 1m98A1 GLN 172 H -0.61 0.07 0.12 -0.55 8.47 7.50 1m98A1 GLN 172 HA -0.05 -0.02 0.43 -0.75 4.36 3.97 1m98A1 GLN 172 HB2 -0.07 0.03 0.02 -0.04 2.15 2.09 1m98A1 GLN 172 HB3 -0.17 -0.05 0.11 -0.04 2.02 1.86 1m98A1 GLN 172 HG2 -0.37 0.08 0.08 -0.04 2.40 2.15 1m98A1 GLN 172 HG3 -0.19 0.00 0.00 -0.04 2.39 2.17 1m98A1 GLN 172 HE21 -0.35 -0.04 -0.01 -0.04 6.97 6.54 1m98A1 GLN 172 HE22 -0.24 0.02 -0.03 -0.04 7.69 7.39 1m98A1 ARG 173 H 0.03 0.09 0.23 -0.55 8.46 8.26 1m98A1 ARG 173 HA 0.11 0.48 0.98 -0.75 4.34 5.16 1m98A1 ARG 173 HB2 0.04 -0.07 -0.04 -0.04 1.90 1.79 1m98A1 ARG 173 HB3 0.07 0.09 0.06 -0.04 1.80 1.98 1m98A1 ARG 173 HG2 0.05 -0.00 0.10 -0.04 1.67 1.78 1m98A1 ARG 173 HG3 0.03 -0.08 0.11 -0.04 1.67 1.69 1m98A1 ARG 173 HD2 0.06 0.08 -0.01 -0.04 3.22 3.31 1m98A1 ARG 173 HD3 0.03 -0.09 0.02 -0.04 3.22 3.14 1m98A1 VAL 174 H 0.14 0.95 0.27 -0.55 8.24 9.04 1m98A1 VAL 174 HA 0.04 0.12 1.02 -0.75 4.13 4.55 1m98A1 VAL 174 HB 0.37 0.00 0.02 -0.04 2.12 2.47 1m98A1 VAL 174 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 1m98A1 VAL 174 HG23 0.20 0.00 -0.18 -0.04 0.95 0.94 1m98A1 ALA 175 H -0.12 0.25 0.20 -0.55 8.40 8.19 1m98A1 ALA 175 HA -0.26 0.03 0.96 -0.75 4.34 4.32 1m98A1 ALA 175 HB3 -0.09 0.03 0.00 -0.04 1.41 1.32 1m98A1 GLU 176 H -0.24 0.07 0.21 -0.55 8.60 8.09 1m98A1 GLU 176 HA -0.31 0.06 0.44 -0.75 4.29 3.73 1m98A1 GLU 176 HB2 -0.06 0.12 0.03 -0.04 2.09 2.14 1m98A1 GLU 176 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 1m98A1 GLU 176 HG2 -0.18 -0.03 0.09 -0.04 2.34 2.18 1m98A1 GLU 176 HG3 -0.15 -0.04 0.19 -0.04 2.34 2.30 1m98A1 PRO 177 HA 0.04 0.07 0.69 -0.51 4.44 4.73 1m98A1 PRO 177 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.21 1m98A1 PRO 177 HB3 0.06 0.01 0.11 -0.04 2.02 2.15 1m98A1 PRO 177 HG2 0.09 -0.03 0.09 -0.04 2.03 2.14 1m98A1 PRO 177 HG3 0.16 0.04 0.10 -0.04 2.03 2.29 1m98A1 PRO 177 HD2 0.10 0.05 0.23 -0.04 3.68 4.02 1m98A1 PRO 177 HD3 0.31 0.15 0.26 -0.04 3.65 4.34 1m98A1 VAL 178 H 0.04 0.10 0.16 -0.55 8.24 7.98 1m98A1 VAL 178 HA 0.08 0.17 0.78 -0.75 4.13 4.40 1m98A1 VAL 178 HB 0.06 -0.08 0.20 -0.04 2.12 2.26 1m98A1 VAL 178 HG13 0.19 -0.01 -0.21 -0.04 0.97 0.89 1m98A1 VAL 178 HG23 0.04 0.04 0.05 -0.04 0.95 1.03 1m98A1 VAL 179 H 0.06 0.15 0.11 -0.55 8.24 8.01 1m98A1 VAL 179 HA 0.02 0.12 0.68 -0.75 4.13 4.19 1m98A1 VAL 179 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1m98A1 VAL 179 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.91 1m98A1 VAL 179 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.86 1m98A1 PRO 180 HA -0.01 0.04 0.45 -0.51 4.44 4.41 1m98A1 PRO 180 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 1m98A1 PRO 180 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1m98A1 PRO 180 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 1m98A1 PRO 180 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1m98A1 PRO 180 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 1m98A1 PRO 180 HD3 0.01 0.21 0.31 -0.04 3.65 4.14 1m98A1 PRO 181 HA -0.13 0.21 0.25 -0.51 4.44 4.25 1m98A1 PRO 181 HB2 -0.09 0.02 -0.04 -0.04 2.28 2.13 1m98A1 PRO 181 HB3 -0.17 0.07 -0.06 -0.04 2.02 1.82 1m98A1 PRO 181 HG2 -0.08 -0.09 0.09 -0.04 2.03 1.90 1m98A1 PRO 181 HG3 -0.17 0.05 0.16 -0.04 2.03 2.03 1m98A1 PRO 181 HD2 -0.04 0.03 0.13 -0.04 3.68 3.76 1m98A1 PRO 181 HD3 -0.05 0.10 0.27 -0.04 3.65 3.93 1m98A1 GLN 182 H -0.09 0.26 0.20 -0.55 8.47 8.29 1m98A1 GLN 182 HA -0.05 0.04 0.56 -0.75 4.36 4.16 1m98A1 GLN 182 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.08 1m98A1 GLN 182 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 1m98A1 GLN 182 HG2 -0.08 0.06 0.18 -0.04 2.40 2.52 1m98A1 GLN 182 HG3 -0.06 -0.02 -0.14 -0.04 2.39 2.12 1m98A1 GLN 182 HE21 -0.05 0.00 0.04 -0.04 6.97 6.93 1m98A1 GLN 182 HE22 -0.07 0.06 0.17 -0.04 7.69 7.82 1m98A1 GLU 183 H -0.04 0.09 0.15 -0.55 8.60 8.25 1m98A1 GLU 183 HA -0.03 0.10 0.36 -0.75 4.29 3.97 1m98A1 GLU 183 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1m98A1 GLU 183 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.01 1m98A1 GLU 183 HG2 -0.02 -0.01 0.13 -0.04 2.34 2.39 1m98A1 GLU 183 HG3 -0.02 0.07 0.05 -0.04 2.34 2.40 1m98A1 MET 184 H -0.03 0.14 0.19 -0.55 8.47 8.21 1m98A1 MET 184 HA -0.04 0.14 0.27 -0.75 4.52 4.14 1m98A1 MET 184 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 1m98A1 MET 184 HB3 -0.03 -0.04 0.08 -0.04 2.03 2.00 1m98A1 MET 184 HG2 -0.03 -0.02 -0.03 -0.04 2.63 2.51 1m98A1 MET 184 HG3 -0.03 0.04 -0.05 -0.04 2.56 2.48 1m98A1 MET 184 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1m98A1 SER 185 H -0.02 -0.01 -0.27 -0.55 8.46 7.61 1m98A1 SER 185 HA -0.02 0.08 0.30 -0.75 4.49 4.09 1m98A1 SER 185 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 1m98A1 SER 185 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.84 1m98A1 GLN 186 H -0.03 0.27 -0.38 -0.55 8.47 7.79 1m98A1 GLN 186 HA -0.02 0.20 0.73 -0.75 4.36 4.51 1m98A1 GLN 186 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 1m98A1 GLN 186 HB3 -0.02 -0.12 0.00 -0.04 2.02 1.84 1m98A1 GLN 186 HG2 -0.03 -0.14 0.02 -0.04 2.40 2.21 1m98A1 GLN 186 HG3 -0.03 0.16 -0.35 -0.04 2.39 2.13 1m98A1 GLN 186 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1m98A1 GLN 186 HE22 -0.04 0.05 -0.18 -0.04 7.69 7.48 1m98A1 ARG 187 H -0.03 0.22 -0.26 -0.55 8.46 7.83 1m98A1 ARG 187 HA -0.04 -0.02 0.32 -0.75 4.34 3.84 1m98A1 ARG 187 HB2 -0.04 0.05 -0.02 -0.04 1.90 1.85 1m98A1 ARG 187 HB3 -0.05 0.05 0.08 -0.04 1.80 1.84 1m98A1 ARG 187 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.45 1m98A1 ARG 187 HG3 -0.04 0.10 -0.07 -0.04 1.67 1.62 1m98A1 ARG 187 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1m98A1 ARG 187 HD3 -0.07 0.02 -0.05 -0.04 3.22 3.08 1m98A1 THR 188 H -0.04 0.09 0.15 -0.55 8.28 7.93 1m98A1 THR 188 HA -0.03 0.17 0.75 -0.75 4.39 4.54 1m98A1 THR 188 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 1m98A1 THR 188 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 1m98A1 LYS 189 H -0.03 0.23 0.11 -0.55 8.42 8.18 1m98A1 LYS 189 HA -0.04 0.09 0.82 -0.75 4.32 4.43 1m98A1 LYS 189 HB2 -0.03 -0.02 0.03 -0.04 1.87 1.80 1m98A1 LYS 189 HB3 -0.04 0.08 -0.07 -0.04 1.79 1.73 1m98A1 LYS 189 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.38 1m98A1 LYS 189 HG3 -0.03 0.05 -0.30 -0.04 1.46 1.13 1m98A1 LYS 189 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 1m98A1 LYS 189 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.55 1m98A1 LYS 189 HE2 -0.03 0.04 -0.09 -0.04 2.99 2.87 1m98A1 LYS 189 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.82 1m98A1 VAL 190 H -0.05 0.10 0.07 -0.55 8.24 7.81 1m98A1 VAL 190 HA -0.04 0.13 0.40 -0.75 4.13 3.86 1m98A1 VAL 190 HB -0.07 0.07 -0.02 -0.04 2.12 2.06 1m98A1 VAL 190 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 1m98A1 VAL 190 HG23 -0.09 -0.02 -0.09 -0.04 0.95 0.71 1m98A1 GLN 191 H -0.04 0.38 0.16 -0.55 8.47 8.43 1m98A1 GLN 191 HA -0.04 0.08 0.71 -0.75 4.36 4.35 1m98A1 GLN 191 HB2 -0.03 0.07 -0.10 -0.04 2.15 2.06 1m98A1 GLN 191 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 1m98A1 GLN 191 HG2 -0.02 -0.03 -0.14 -0.04 2.40 2.16 1m98A1 GLN 191 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 1m98A1 GLN 191 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1m98A1 GLN 191 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 1m98A1 ILE 192 H -0.05 0.22 0.03 -0.55 8.25 7.90 1m98A1 ILE 192 HA -0.04 0.35 0.69 -0.75 4.18 4.43 1m98A1 ILE 192 HB -0.07 0.08 0.05 -0.04 1.89 1.91 1m98A1 ILE 192 HG12 -0.10 0.09 -0.39 -0.04 1.49 1.06 1m98A1 ILE 192 HG13 -0.09 -0.08 -0.48 -0.04 1.21 0.52 1m98A1 ILE 192 HG23 -0.05 -0.01 -0.48 -0.04 0.93 0.35 1m98A1 ILE 192 HD13 -0.16 -0.01 -0.25 -0.04 0.88 0.42 1m98A1 GLU 193 H -0.02 0.65 0.28 -0.55 8.60 8.97 1m98A1 GLU 193 HA -0.02 -0.03 0.42 -0.75 4.29 3.91 1m98A1 GLU 193 HB2 -0.01 0.14 0.27 -0.04 2.09 2.45 1m98A1 GLU 193 HB3 -0.00 -0.04 0.30 -0.04 1.99 2.20 1m98A1 GLU 193 HG2 -0.00 0.00 0.05 -0.04 2.34 2.34 1m98A1 GLU 193 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.30 1m98A1 GLY 194 H -0.02 0.12 0.26 -0.55 8.43 8.25 1m98A1 GLY 194 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 1m98A1 GLY 194 HA3 -0.01 0.35 0.87 -0.51 4.01 4.71 1m98A1 VAL 195 H -0.04 0.65 -0.12 -0.55 8.24 8.18 1m98A1 VAL 195 HA -0.04 0.13 1.04 -0.75 4.13 4.51 1m98A1 VAL 195 HB -0.08 0.03 -0.10 -0.04 2.12 1.94 1m98A1 VAL 195 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.59 1m98A1 VAL 195 HG23 -0.04 0.03 -0.49 -0.04 0.95 0.41 1m98A1 THR 196 H -0.05 0.13 0.11 -0.55 8.28 7.93 1m98A1 THR 196 HA -0.06 0.29 0.91 -0.75 4.39 4.78 1m98A1 THR 196 HB -0.04 0.02 0.12 -0.04 4.32 4.38 1m98A1 THR 196 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.98 1m98A1 ASN 197 H -0.08 0.03 -0.01 -0.55 8.53 7.93 1m98A1 ASN 197 HA -0.07 0.08 0.43 -0.75 4.76 4.45 1m98A1 ASN 197 HB2 -0.09 0.08 0.09 -0.04 2.88 2.91 1m98A1 ASN 197 HB3 -0.16 -0.04 0.05 -0.04 2.79 2.60 1m98A1 ASN 197 HD21 -0.07 0.07 -0.01 -0.04 7.03 6.97 1m98A1 ASN 197 HD22 -0.07 0.05 -0.01 -0.04 7.74 7.68 1m98A1 SER 198 H -0.07 0.18 0.22 -0.55 8.46 8.25 1m98A1 SER 198 HA -0.07 0.12 0.21 -0.75 4.49 3.99 1m98A1 SER 198 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1m98A1 SER 198 HB3 -0.05 0.08 0.15 -0.04 3.93 4.07 1m98A1 THR 199 H -0.10 0.07 -0.15 -0.55 8.28 7.55 1m98A1 THR 199 HA -0.06 0.15 0.57 -0.75 4.39 4.29 1m98A1 THR 199 HB -0.16 -0.13 0.03 -0.04 4.32 4.02 1m98A1 THR 199 HG23 -0.11 0.00 -0.14 -0.04 1.22 0.93 1m98A1 VAL 200 H -0.26 0.11 -0.25 -0.55 8.24 7.29 1m98A1 VAL 200 HA -0.51 0.09 0.41 -0.75 4.13 3.36 1m98A1 VAL 200 HB -0.30 0.12 -0.04 -0.04 2.12 1.86 1m98A1 VAL 200 HG13 -0.39 0.01 -0.29 -0.04 0.97 0.26 1m98A1 VAL 200 HG23 -0.96 -0.01 -0.10 -0.04 0.95 -0.16 1m98A1 LEU 201 H -0.14 0.39 -0.30 -0.55 8.37 7.78 1m98A1 LEU 201 HA -0.11 0.05 0.35 -0.75 4.35 3.89 1m98A1 LEU 201 HB2 -0.08 0.04 0.05 -0.04 1.64 1.62 1m98A1 LEU 201 HB3 -0.07 0.02 -0.05 -0.04 1.64 1.50 1m98A1 LEU 201 HG -0.11 0.08 -0.23 -0.04 1.64 1.34 1m98A1 LEU 201 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.72 1m98A1 LEU 201 HD23 -0.09 0.04 -0.14 -0.04 0.89 0.66 1m98A1 GLN 202 H -0.06 0.51 -0.25 -0.55 8.47 8.12 1m98A1 GLN 202 HA -0.04 0.00 0.26 -0.75 4.36 3.83 1m98A1 GLN 202 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33 1m98A1 GLN 202 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.90 1m98A1 GLN 202 HG2 -0.03 -0.05 0.00 -0.04 2.40 2.28 1m98A1 GLN 202 HG3 -0.04 0.04 0.07 -0.04 2.39 2.42 1m98A1 GLN 202 HE21 -0.03 -0.05 -0.15 -0.04 6.97 6.70 1m98A1 GLN 202 HE22 -0.04 0.22 -0.41 -0.04 7.69 7.41 1m98A1 TYR 203 H 0.06 0.50 -0.28 -0.55 8.29 8.03 1m98A1 TYR 203 HA 0.01 0.02 0.45 -0.75 4.56 4.29 1m98A1 TYR 203 HB2 -0.00 0.05 0.08 -0.04 3.06 3.14 1m98A1 TYR 203 HB3 -0.07 0.12 0.15 -0.04 2.98 3.14 1m98A1 TYR 203 HD2 0.08 0.03 -0.19 -0.04 7.15 7.03 1m98A1 TYR 203 HE2 0.44 -0.00 -0.15 -0.04 6.85 7.09 1m98A1 MET 204 H 0.08 0.52 -0.22 -0.55 8.47 8.30 1m98A1 MET 204 HA 0.00 -0.01 0.23 -0.75 4.52 4.00 1m98A1 MET 204 HB2 -0.09 0.11 0.10 -0.04 2.15 2.23 1m98A1 MET 204 HB3 -0.11 -0.02 -0.02 -0.04 2.03 1.83 1m98A1 MET 204 HG2 -0.11 0.36 0.09 -0.04 2.63 2.92 1m98A1 MET 204 HG3 -0.24 -0.06 -0.09 -0.04 2.56 2.13 1m98A1 MET 204 HE3 -1.18 -0.02 -0.14 -0.04 2.10 0.72 1m98A1 ASP 205 H -0.05 0.56 -0.08 -0.55 8.40 8.28 1m98A1 ASP 205 HA -0.06 0.06 0.42 -0.75 4.63 4.29 1m98A1 ASP 205 HB2 -0.05 -0.02 0.11 -0.04 2.71 2.71 1m98A1 ASP 205 HB3 -0.06 0.06 0.06 -0.04 2.70 2.72 1m98A1 ASN 206 H -0.08 0.65 -0.06 -0.55 8.53 8.49 1m98A1 ASN 206 HA -0.12 -0.03 0.42 -0.75 4.76 4.27 1m98A1 ASN 206 HB2 -0.12 0.17 0.12 -0.04 2.88 3.01 1m98A1 ASN 206 HB3 -0.14 -0.01 -0.01 -0.04 2.79 2.59 1m98A1 ASN 206 HD21 -0.02 -0.07 -0.15 -0.04 7.03 6.75 1m98A1 ASN 206 HD22 -0.02 0.03 -0.26 -0.04 7.74 7.45 1m98A1 LEU 207 H -0.19 0.68 -0.22 -0.55 8.37 8.08 1m98A1 LEU 207 HA -0.21 -0.03 0.44 -0.75 4.35 3.79 1m98A1 LEU 207 HB2 -0.38 0.05 0.06 -0.04 1.64 1.33 1m98A1 LEU 207 HB3 -0.11 0.06 0.07 -0.04 1.64 1.62 1m98A1 LEU 207 HG 0.03 -0.00 -0.10 -0.04 1.64 1.53 1m98A1 LEU 207 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.89 1m98A1 LEU 207 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1m98A1 ASN 208 H -0.08 0.64 -0.07 -0.55 8.53 8.47 1m98A1 ASN 208 HA -0.03 0.11 0.48 -0.75 4.76 4.55 1m98A1 ASN 208 HB2 -0.05 0.09 0.15 -0.04 2.88 3.03 1m98A1 ASN 208 HB3 -0.04 -0.07 0.10 -0.04 2.79 2.74 1m98A1 ASN 208 HD21 -0.01 0.29 0.12 -0.04 7.03 7.39 1m98A1 ASN 208 HD22 -0.03 -0.07 -0.05 -0.04 7.74 7.54 1m98A1 ALA 209 H -0.14 0.34 -0.48 -0.55 8.40 7.57 1m98A1 ALA 209 HA -0.10 0.19 0.99 -0.75 4.34 4.67 1m98A1 ALA 209 HB3 -0.11 -0.03 0.12 -0.04 1.41 1.35 1m98A1 ASN 210 H -0.23 0.52 -0.16 -0.55 8.53 8.12 1m98A1 ASN 210 HA -0.75 0.09 0.37 -0.75 4.76 3.72 1m98A1 ASN 210 HB2 -0.25 0.18 0.06 -0.04 2.88 2.84 1m98A1 ASN 210 HB3 -0.43 -0.03 0.26 -0.04 2.79 2.56 1m98A1 ASN 210 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.91 1m98A1 ASN 210 HD22 -0.09 0.06 -0.19 -0.04 7.74 7.47 1m98A1 ASP 211 H -0.36 0.45 -0.25 -0.55 8.40 7.70 1m98A1 ASP 211 HA -0.29 0.13 0.69 -0.75 4.63 4.40 1m98A1 ASP 211 HB2 -0.17 0.12 0.07 -0.04 2.71 2.69 1m98A1 ASP 211 HB3 -0.17 -0.03 0.25 -0.04 2.70 2.71 1m98A1 PHE 212 H -0.56 0.49 0.02 -0.55 8.34 7.74 1m98A1 PHE 212 HA -0.14 0.07 0.15 -0.75 4.62 3.95 1m98A1 PHE 212 HB2 0.03 0.02 -0.01 -0.04 3.15 3.14 1m98A1 PHE 212 HB3 0.09 -0.01 -0.01 -0.04 3.06 3.09 1m98A1 PHE 212 HD2 -0.16 -0.05 -0.08 -0.04 7.28 6.95 1m98A1 PHE 212 HE2 -0.07 0.07 -0.02 -0.04 7.38 7.31 1m98A1 PHE 212 HZ -0.04 -0.06 -0.15 -0.04 7.32 7.03 1m98A1 ASP 213 H 0.07 0.17 -0.07 -0.55 8.40 8.02 1m98A1 ASP 213 HA 0.11 0.09 0.53 -0.75 4.63 4.61 1m98A1 ASP 213 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 1m98A1 ASP 213 HB3 0.05 0.03 0.00 -0.04 2.70 2.74 1m98A1 ASN 214 H -0.00 0.16 -0.23 -0.55 8.53 7.90 1m98A1 ASN 214 HA 0.03 0.11 0.48 -0.75 4.76 4.63 1m98A1 ASN 214 HB2 -0.04 0.06 0.09 -0.04 2.88 2.96 1m98A1 ASN 214 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 1m98A1 ASN 214 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 1m98A1 ASN 214 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 1m98A1 LEU 215 H -0.00 0.35 -0.16 -0.55 8.37 8.01 1m98A1 LEU 215 HA 0.03 0.05 0.29 -0.75 4.35 3.97 1m98A1 LEU 215 HB2 -0.17 0.05 -0.10 -0.04 1.64 1.38 1m98A1 LEU 215 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 1m98A1 LEU 215 HG -0.10 -0.01 -0.30 -0.04 1.64 1.19 1m98A1 LEU 215 HD13 -0.13 0.00 0.01 -0.04 0.93 0.77 1m98A1 LEU 215 HD23 -0.90 -0.00 -0.14 -0.04 0.89 -0.19 1m98A1 ILE 216 H 0.18 0.55 -0.16 -0.55 8.25 8.27 1m98A1 ILE 216 HA 0.42 0.03 0.30 -0.75 4.18 4.18 1m98A1 ILE 216 HB 0.26 0.04 0.10 -0.04 1.89 2.25 1m98A1 ILE 216 HG12 0.08 -0.03 -0.01 -0.04 1.49 1.49 1m98A1 ILE 216 HG13 0.15 0.00 0.02 -0.04 1.21 1.33 1m98A1 ILE 216 HG23 0.13 0.02 0.01 -0.04 0.93 1.05 1m98A1 ILE 216 HD13 -0.09 -0.03 0.00 -0.04 0.88 0.72 1m98A1 SER 217 H 0.14 0.33 -0.44 -0.55 8.46 7.94 1m98A1 SER 217 HA 0.13 -0.01 0.37 -0.75 4.49 4.22 1m98A1 SER 217 HB2 0.08 0.23 0.01 -0.04 3.95 4.23 1m98A1 SER 217 HB3 0.07 -0.08 0.02 -0.04 3.93 3.89 1m98A1 LEU 218 H 0.22 0.47 -0.51 -0.55 8.37 8.00 1m98A1 LEU 218 HA 0.07 0.06 0.62 -0.75 4.35 4.35 1m98A1 LEU 218 HB2 0.14 0.11 -0.01 -0.04 1.64 1.84 1m98A1 LEU 218 HB3 0.02 -0.14 0.13 -0.04 1.64 1.60 1m98A1 LEU 218 HG 0.10 0.23 0.04 -0.04 1.64 1.96 1m98A1 LEU 218 HD13 0.07 0.00 -0.15 -0.04 0.93 0.81 1m98A1 LEU 218 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 1m98A1 PHE 219 H 0.41 0.59 -0.32 -0.55 8.34 8.46 1m98A1 PHE 219 HA 0.17 0.01 0.90 -0.75 4.62 4.95 1m98A1 PHE 219 HB2 0.16 0.17 0.09 -0.04 3.15 3.53 1m98A1 PHE 219 HB3 0.14 0.05 -0.09 -0.04 3.06 3.12 1m98A1 PHE 219 HD2 0.20 0.06 -0.14 -0.04 7.28 7.36 1m98A1 PHE 219 HE2 0.31 0.06 -0.25 -0.04 7.38 7.45 1m98A1 PHE 219 HZ 0.49 -0.01 -0.16 -0.04 7.32 7.60 1m98A1 ALA 220 H 0.25 0.51 0.14 -0.55 8.40 8.75 1m98A1 ALA 220 HA 0.14 0.13 0.50 -0.75 4.34 4.36 1m98A1 ALA 220 HB3 0.20 -0.02 0.02 -0.04 1.41 1.57 1m98A1 GLU 221 H 0.12 0.17 0.18 -0.55 8.60 8.52 1m98A1 GLU 221 HA 0.12 0.06 0.41 -0.75 4.29 4.13 1m98A1 GLU 221 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 1m98A1 GLU 221 HB3 0.08 0.02 0.08 -0.04 1.99 2.13 1m98A1 GLU 221 HG2 0.08 0.01 0.13 -0.04 2.34 2.51 1m98A1 GLU 221 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 1m98A1 ASP 222 H 0.18 -0.02 -0.27 -0.55 8.40 7.74 1m98A1 ASP 222 HA 0.18 0.08 0.50 -0.75 4.63 4.64 1m98A1 ASP 222 HB2 0.25 -0.10 0.07 -0.04 2.71 2.88 1m98A1 ASP 222 HB3 0.65 0.05 -0.10 -0.04 2.70 3.26 1m98A1 GLY 223 H 0.29 0.27 -0.39 -0.55 8.43 8.05 1m98A1 GLY 223 HA2 0.26 0.23 0.42 -0.51 4.01 4.42 1m98A1 GLY 223 HA3 0.40 0.09 0.37 -0.51 4.01 4.36 1m98A1 ALA 224 H 0.20 0.47 0.21 -0.55 8.40 8.73 1m98A1 ALA 224 HA 0.02 0.19 0.86 -0.75 4.34 4.66 1m98A1 ALA 224 HB3 0.08 -0.01 -0.04 -0.04 1.41 1.41 1m98A1 LEU 225 H -0.10 0.77 0.36 -0.55 8.37 8.86 1m98A1 LEU 225 HA -0.13 0.21 0.92 -0.75 4.35 4.60 1m98A1 LEU 225 HB2 0.06 -0.02 -0.11 -0.04 1.64 1.52 1m98A1 LEU 225 HB3 -0.25 -0.01 0.09 -0.04 1.64 1.43 1m98A1 LEU 225 HG 0.01 0.07 -0.02 -0.04 1.64 1.65 1m98A1 LEU 225 HD13 0.45 -0.01 -0.12 -0.04 0.93 1.20 1m98A1 LEU 225 HD23 -0.21 0.00 -0.36 -0.04 0.89 0.28 1m98A1 GLN 226 H -0.27 0.56 0.29 -0.55 8.47 8.50 1m98A1 GLN 226 HA -0.14 0.26 0.97 -0.75 4.36 4.70 1m98A1 GLN 226 HB2 0.06 -0.10 -0.03 -0.04 2.15 2.03 1m98A1 GLN 226 HB3 -0.16 -0.12 0.28 -0.04 2.02 1.98 1m98A1 GLN 226 HG2 -0.06 0.16 -0.16 -0.04 2.40 2.30 1m98A1 GLN 226 HG3 -0.00 0.15 -0.12 -0.04 2.39 2.37 1m98A1 GLN 226 HE21 0.09 0.02 -0.00 -0.04 6.97 7.04 1m98A1 GLN 226 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.57 1m98A1 PRO 227 HA -0.08 0.07 0.56 -0.51 4.44 4.48 1m98A1 PRO 227 HB2 0.01 0.09 -0.04 -0.04 2.28 2.30 1m98A1 PRO 227 HB3 0.12 -0.01 0.03 -0.04 2.02 2.13 1m98A1 PRO 227 HG2 -0.33 0.06 -0.02 -0.04 2.03 1.70 1m98A1 PRO 227 HG3 -0.67 -0.02 -0.06 -0.04 2.03 1.23 1m98A1 PRO 227 HD2 -0.18 0.22 0.04 -0.04 3.68 3.72 1m98A1 PRO 227 HD3 -0.32 0.22 0.09 -0.04 3.65 3.59 1m98A1 PRO 228 HA -0.44 0.02 0.66 -0.51 4.44 4.17 1m98A1 PRO 228 HB2 -0.12 0.04 0.07 -0.04 2.28 2.22 1m98A1 PRO 228 HB3 -0.50 -0.18 0.12 -0.04 2.02 1.42 1m98A1 PRO 228 HG2 -0.10 0.01 -0.03 -0.04 2.03 1.88 1m98A1 PRO 228 HG3 -0.23 -0.02 -0.21 -0.04 2.03 1.53 1m98A1 PRO 228 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 1m98A1 PRO 228 HD3 -0.11 0.10 0.16 -0.04 3.65 3.76 1m98A1 PHE 229 H -0.42 0.10 0.25 -0.55 8.34 7.72 1m98A1 PHE 229 HA -0.01 -0.02 0.29 -0.75 4.62 4.13 1m98A1 PHE 229 HB2 -0.01 0.15 0.06 -0.04 3.15 3.31 1m98A1 PHE 229 HB3 -0.01 -0.03 0.16 -0.04 3.06 3.14 1m98A1 PHE 229 HD2 -0.02 0.09 -0.10 -0.04 7.28 7.21 1m98A1 PHE 229 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.18 1m98A1 PHE 229 HZ -0.03 -0.07 -0.16 -0.04 7.32 7.02 1m98A1 GLN 230 H -0.01 0.44 -0.11 -0.55 8.47 8.24 1m98A1 GLN 230 HA 0.03 0.12 0.83 -0.75 4.36 4.60 1m98A1 GLN 230 HB2 -0.04 -0.01 -0.18 -0.04 2.15 1.88 1m98A1 GLN 230 HB3 -0.05 0.07 -0.06 -0.04 2.02 1.94 1m98A1 GLN 230 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 1m98A1 GLN 230 HG3 0.06 0.10 -0.36 -0.04 2.39 2.15 1m98A1 GLN 230 HE21 0.11 -0.03 -0.03 -0.04 6.97 6.98 1m98A1 GLN 230 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1m98A1 LYS 231 H -0.01 0.08 0.10 -0.55 8.42 8.03 1m98A1 LYS 231 HA -0.00 0.06 0.35 -0.75 4.32 3.97 1m98A1 LYS 231 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.87 1m98A1 LYS 231 HB3 -0.02 0.05 0.11 -0.04 1.79 1.89 1m98A1 LYS 231 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1m98A1 LYS 231 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1m98A1 LYS 231 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1m98A1 LYS 231 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1m98A1 LYS 231 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1m98A1 LYS 231 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1m98A1 PRO 232 HA -0.02 0.15 0.47 -0.51 4.44 4.52 1m98A1 PRO 232 HB2 0.02 -0.04 -0.12 -0.04 2.28 2.10 1m98A1 PRO 232 HB3 0.18 0.00 -0.09 -0.04 2.02 2.07 1m98A1 PRO 232 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 1m98A1 PRO 232 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 1m98A1 PRO 232 HD2 -0.00 0.04 0.21 -0.04 3.68 3.88 1m98A1 PRO 232 HD3 0.03 0.19 0.13 -0.04 3.65 3.95 1m98A1 ILE 233 H -0.16 0.97 0.41 -0.55 8.25 8.92 1m98A1 ILE 233 HA -0.12 0.07 0.78 -0.75 4.18 4.16 1m98A1 ILE 233 HB -0.36 -0.03 0.22 -0.04 1.89 1.68 1m98A1 ILE 233 HG12 -0.21 0.01 -0.04 -0.04 1.49 1.20 1m98A1 ILE 233 HG13 -0.34 0.17 0.07 -0.04 1.21 1.07 1m98A1 ILE 233 HG23 -0.19 -0.00 -0.20 -0.04 0.93 0.49 1m98A1 ILE 233 HD13 -0.80 -0.02 -0.01 -0.04 0.88 0.01 1m98A1 VAL 234 H -0.06 0.19 0.13 -0.55 8.24 7.96 1m98A1 VAL 234 HA -0.02 0.18 0.95 -0.75 4.13 4.49 1m98A1 VAL 234 HB -0.01 -0.04 0.09 -0.04 2.12 2.11 1m98A1 VAL 234 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1m98A1 VAL 234 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 1m98A1 GLY 235 H 0.02 0.81 0.21 -0.55 8.43 8.92 1m98A1 GLY 235 HA2 0.04 0.19 0.45 -0.51 4.01 4.17 1m98A1 GLY 235 HA3 0.00 0.04 0.74 -0.51 4.01 4.28 1m98A1 LYS 236 H 0.03 0.22 0.16 -0.55 8.42 8.28 1m98A1 LYS 236 HA -0.07 0.11 0.33 -0.75 4.32 3.93 1m98A1 LYS 236 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 1m98A1 LYS 236 HB3 0.05 0.01 -0.01 -0.04 1.79 1.79 1m98A1 LYS 236 HG2 0.12 0.10 -0.07 -0.04 1.46 1.57 1m98A1 LYS 236 HG3 0.10 0.03 -0.04 -0.04 1.46 1.52 1m98A1 LYS 236 HD2 0.14 0.02 -0.26 -0.04 1.69 1.55 1m98A1 LYS 236 HD3 0.09 -0.09 -0.01 -0.04 1.68 1.63 1m98A1 LYS 236 HE2 0.10 -0.10 -0.09 -0.04 2.99 2.86 1m98A1 LYS 236 HE3 0.16 0.30 -0.10 -0.04 2.99 3.32 1m98A1 GLU 237 H 0.00 0.09 -0.12 -0.55 8.60 8.03 1m98A1 GLU 237 HA 0.00 0.06 0.32 -0.75 4.29 3.91 1m98A1 GLU 237 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 1m98A1 GLU 237 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 1m98A1 GLU 237 HG2 0.02 -0.07 0.08 -0.04 2.34 2.33 1m98A1 GLU 237 HG3 0.01 0.05 0.04 -0.04 2.34 2.41 1m98A1 ASN 238 H -0.04 0.13 -0.24 -0.55 8.53 7.84 1m98A1 ASN 238 HA -0.04 0.06 0.41 -0.75 4.76 4.44 1m98A1 ASN 238 HB2 -0.07 0.24 -0.01 -0.04 2.88 3.00 1m98A1 ASN 238 HB3 -0.08 -0.01 -0.05 -0.04 2.79 2.61 1m98A1 ASN 238 HD21 -0.02 -0.05 0.06 -0.04 7.03 6.99 1m98A1 ASN 238 HD22 -0.03 0.25 0.16 -0.04 7.74 8.08 1m98A1 THR 239 H -0.16 0.59 -0.26 -0.55 8.28 7.90 1m98A1 THR 239 HA -0.38 0.04 0.34 -0.75 4.39 3.64 1m98A1 THR 239 HB -0.33 0.02 0.06 -0.04 4.32 4.03 1m98A1 THR 239 HG23 -0.98 -0.02 -0.18 -0.04 1.22 0.00 1m98A1 LEU 240 H -0.12 0.82 -0.03 -0.55 8.37 8.49 1m98A1 LEU 240 HA 0.14 -0.03 0.29 -0.75 4.35 4.00 1m98A1 LEU 240 HB2 0.07 -0.02 0.08 -0.04 1.64 1.73 1m98A1 LEU 240 HB3 0.01 0.11 0.12 -0.04 1.64 1.84 1m98A1 LEU 240 HG 0.04 0.02 -0.24 -0.04 1.64 1.42 1m98A1 LEU 240 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 1m98A1 LEU 240 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1m98A1 ARG 241 H -0.05 0.51 -0.27 -0.55 8.46 8.10 1m98A1 ARG 241 HA -0.04 -0.03 0.35 -0.75 4.34 3.86 1m98A1 ARG 241 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1m98A1 ARG 241 HB3 -0.02 0.17 0.18 -0.04 1.80 2.09 1m98A1 ARG 241 HG2 0.01 0.04 -0.11 -0.04 1.67 1.56 1m98A1 ARG 241 HG3 -0.02 -0.07 -0.06 -0.04 1.67 1.49 1m98A1 ARG 241 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1m98A1 ARG 241 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1m98A1 PHE 242 H -0.01 0.58 -0.15 -0.55 8.34 8.22 1m98A1 PHE 242 HA -0.11 0.00 0.41 -0.75 4.62 4.16 1m98A1 PHE 242 HB2 -0.19 0.04 0.12 -0.04 3.15 3.08 1m98A1 PHE 242 HB3 -0.41 0.18 0.18 -0.04 3.06 2.96 1m98A1 PHE 242 HD2 -0.19 0.01 -0.08 -0.04 7.28 6.98 1m98A1 PHE 242 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 1m98A1 PHE 242 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.21 1m98A1 PHE 243 H -0.16 0.56 -0.15 -0.55 8.34 8.04 1m98A1 PHE 243 HA -0.32 -0.00 0.33 -0.75 4.62 3.87 1m98A1 PHE 243 HB2 -0.26 0.18 0.18 -0.04 3.15 3.21 1m98A1 PHE 243 HB3 -0.67 -0.07 -0.03 -0.04 3.06 2.25 1m98A1 PHE 243 HD2 0.04 -0.02 -0.09 -0.04 7.28 7.17 1m98A1 PHE 243 HE2 0.08 -0.02 -0.18 -0.04 7.38 7.22 1m98A1 PHE 243 HZ 0.23 -0.01 -0.16 -0.04 7.32 7.34 1m98A1 ARG 244 H -0.26 0.69 -0.03 -0.55 8.46 8.30 1m98A1 ARG 244 HA -0.66 -0.02 0.33 -0.75 4.34 3.24 1m98A1 ARG 244 HB2 -0.12 0.13 0.13 -0.04 1.90 1.99 1m98A1 ARG 244 HB3 -0.09 -0.02 -0.05 -0.04 1.80 1.59 1m98A1 ARG 244 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 1m98A1 ARG 244 HG3 -0.12 -0.01 0.01 -0.04 1.67 1.51 1m98A1 ARG 244 HD2 -0.01 0.01 -0.17 -0.04 3.22 3.02 1m98A1 ARG 244 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 1m98A1 GLU 245 H -0.21 0.44 -0.28 -0.55 8.60 8.01 1m98A1 GLU 245 HA -0.12 0.10 0.67 -0.75 4.29 4.19 1m98A1 GLU 245 HB2 -0.13 0.08 0.10 -0.04 2.09 2.10 1m98A1 GLU 245 HB3 -0.09 -0.09 -0.04 -0.04 1.99 1.73 1m98A1 GLU 245 HG2 -0.07 -0.06 -0.02 -0.04 2.34 2.16 1m98A1 GLU 245 HG3 -0.07 0.19 0.04 -0.04 2.34 2.46 1m98A1 GLU 246 H -0.34 0.53 0.03 -0.55 8.60 8.27 1m98A1 GLU 246 HA -0.13 0.12 1.05 -0.75 4.29 4.57 1m98A1 GLU 246 HB2 -0.91 0.11 0.07 -0.04 2.09 1.32 1m98A1 GLU 246 HB3 -0.26 -0.06 0.17 -0.04 1.99 1.79 1m98A1 GLU 246 HG2 -0.11 -0.01 -0.19 -0.04 2.34 1.98 1m98A1 GLU 246 HG3 -0.24 0.01 -0.07 -0.04 2.34 2.00 1m98A1 CYS 247 H -0.23 0.49 0.11 -0.55 8.50 8.32 1m98A1 CYS 247 HA -0.02 0.15 0.65 -0.75 4.58 4.61 1m98A1 CYS 247 HB2 -0.07 0.12 0.24 -0.04 2.97 3.21 1m98A1 CYS 247 HB3 0.15 -0.07 0.16 -0.04 2.97 3.17 1m98A1 GLN 248 H 0.00 0.15 -0.17 -0.55 8.47 7.91 1m98A1 GLN 248 HA 0.28 0.08 0.55 -0.75 4.36 4.51 1m98A1 GLN 248 HB2 0.02 -0.02 0.06 -0.04 2.15 2.18 1m98A1 GLN 248 HB3 0.06 -0.01 -0.00 -0.04 2.02 2.03 1m98A1 GLN 248 HG2 0.36 -0.01 0.02 -0.04 2.40 2.73 1m98A1 GLN 248 HG3 0.01 0.08 -0.05 -0.04 2.39 2.39 1m98A1 GLN 248 HE21 0.00 0.40 -0.11 -0.04 6.97 7.23 1m98A1 GLN 248 HE22 -0.03 0.06 -0.04 -0.04 7.69 7.64 1m98A1 ASN 249 H 0.04 0.17 0.22 -0.55 8.53 8.42 1m98A1 ASN 249 HA -0.01 0.11 0.34 -0.75 4.76 4.44 1m98A1 ASN 249 HB2 -0.06 0.15 0.07 -0.04 2.88 3.00 1m98A1 ASN 249 HB3 -0.05 -0.03 0.19 -0.04 2.79 2.85 1m98A1 ASN 249 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.86 1m98A1 ASN 249 HD22 -0.08 0.03 -0.15 -0.04 7.74 7.50 1m98A1 LEU 250 H 0.06 0.16 -0.23 -0.55 8.37 7.80 1m98A1 LEU 250 HA 0.07 0.11 0.63 -0.75 4.35 4.41 1m98A1 LEU 250 HB2 0.09 0.00 -0.10 -0.04 1.64 1.60 1m98A1 LEU 250 HB3 0.12 -0.05 -0.10 -0.04 1.64 1.57 1m98A1 LEU 250 HG 0.09 0.04 -0.25 -0.04 1.64 1.47 1m98A1 LEU 250 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 1m98A1 LEU 250 HD23 0.10 0.00 -0.04 -0.04 0.89 0.91 1m98A1 LYS 251 H 0.08 0.57 0.25 -0.55 8.42 8.77 1m98A1 LYS 251 HA 0.04 0.20 0.79 -0.75 4.32 4.60 1m98A1 LYS 251 HB2 0.03 0.07 -0.06 -0.04 1.87 1.87 1m98A1 LYS 251 HB3 0.05 -0.08 0.13 -0.04 1.79 1.85 1m98A1 LYS 251 HG2 0.05 -0.04 -0.38 -0.04 1.46 1.05 1m98A1 LYS 251 HG3 0.02 0.06 -0.04 -0.04 1.46 1.46 1m98A1 LYS 251 HD2 0.01 0.01 -0.05 -0.04 1.69 1.63 1m98A1 LYS 251 HD3 0.03 -0.05 -0.09 -0.04 1.68 1.53 1m98A1 LYS 251 HE2 0.02 0.00 -0.11 -0.04 2.99 2.87 1m98A1 LYS 251 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1m98A1 LEU 252 H 0.07 0.22 0.02 -0.55 8.37 8.13 1m98A1 LEU 252 HA 0.25 0.13 0.87 -0.75 4.35 4.85 1m98A1 LEU 252 HB2 0.03 0.01 0.10 -0.04 1.64 1.73 1m98A1 LEU 252 HB3 0.18 -0.01 -0.01 -0.04 1.64 1.76 1m98A1 LEU 252 HG 0.10 0.06 -0.04 -0.04 1.64 1.71 1m98A1 LEU 252 HD13 0.38 -0.01 -0.11 -0.04 0.93 1.15 1m98A1 LEU 252 HD23 0.24 -0.04 -0.32 -0.04 0.89 0.74 1m98A1 ILE 253 H 0.19 0.64 0.21 -0.55 8.25 8.74 1m98A1 ILE 253 HA 0.03 0.17 0.77 -0.75 4.18 4.40 1m98A1 ILE 253 HB 0.09 -0.07 0.24 -0.04 1.89 2.10 1m98A1 ILE 253 HG12 0.04 0.05 -0.26 -0.04 1.49 1.28 1m98A1 ILE 253 HG13 0.08 0.01 -0.45 -0.04 1.21 0.81 1m98A1 ILE 253 HG23 0.03 0.01 0.01 -0.04 0.93 0.94 1m98A1 ILE 253 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.76 1m98A1 PRO 254 HA 0.13 0.01 0.46 -0.51 4.44 4.53 1m98A1 PRO 254 HB2 -0.13 0.02 -0.20 -0.04 2.28 1.94 1m98A1 PRO 254 HB3 -0.32 -0.00 -0.09 -0.04 2.02 1.57 1m98A1 PRO 254 HG2 -0.21 0.00 -0.12 -0.04 2.03 1.65 1m98A1 PRO 254 HG3 -0.49 0.01 -0.12 -0.04 2.03 1.39 1m98A1 PRO 254 HD2 -0.06 0.10 0.03 -0.04 3.68 3.70 1m98A1 PRO 254 HD3 -0.06 0.17 -0.53 -0.04 3.65 3.19 1m98A1 GLU 255 H 0.07 0.49 0.52 -0.55 8.60 9.13 1m98A1 GLU 255 HA 0.01 0.20 0.98 -0.75 4.29 4.73 1m98A1 GLU 255 HB2 0.04 0.06 0.23 -0.04 2.09 2.39 1m98A1 GLU 255 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 1m98A1 GLU 255 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 1m98A1 GLU 255 HG3 0.07 -0.02 0.05 -0.04 2.34 2.40 1m98A1 ARG 256 H 0.03 0.43 0.46 -0.55 8.46 8.84 1m98A1 ARG 256 HA -0.01 -0.02 0.65 -0.75 4.34 4.20 1m98A1 ARG 256 HB2 -0.00 0.23 0.31 -0.04 1.90 2.39 1m98A1 ARG 256 HB3 0.00 -0.02 -0.20 -0.04 1.80 1.54 1m98A1 ARG 256 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.51 1m98A1 ARG 256 HG3 0.00 0.02 -0.06 -0.04 1.67 1.60 1m98A1 ARG 256 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1m98A1 ARG 256 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 1m98A1 GLY 257 H -0.01 0.72 0.32 -0.55 8.43 8.91 1m98A1 GLY 257 HA2 -0.02 0.09 0.62 -0.51 4.01 4.18 1m98A1 GLY 257 HA3 -0.02 -0.02 0.49 -0.51 4.01 3.95 1m98A1 VAL 258 H -0.06 0.67 0.42 -0.55 8.24 8.72 1m98A1 VAL 258 HA 0.01 0.17 0.78 -0.75 4.13 4.34 1m98A1 VAL 258 HB 0.06 0.00 0.04 -0.04 2.12 2.18 1m98A1 VAL 258 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 1m98A1 VAL 258 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1m98A1 SER 259 H 0.04 0.26 0.21 -0.55 8.46 8.42 1m98A1 SER 259 HA 0.09 0.18 1.11 -0.75 4.49 5.12 1m98A1 SER 259 HB2 -0.00 -0.07 0.00 -0.04 3.95 3.83 1m98A1 SER 259 HB3 0.01 0.04 0.21 -0.04 3.93 4.15 1m98A1 GLU 260 H 0.14 1.00 0.42 -0.55 8.60 9.60 1m98A1 GLU 260 HA 0.06 0.18 0.98 -0.75 4.29 4.75 1m98A1 GLU 260 HB2 0.13 -0.00 0.09 -0.04 2.09 2.26 1m98A1 GLU 260 HB3 0.06 0.08 -0.03 -0.04 1.99 2.05 1m98A1 GLU 260 HG2 0.09 0.04 -0.06 -0.04 2.34 2.36 1m98A1 GLU 260 HG3 0.17 -0.09 -0.35 -0.04 2.34 2.02 1m98A1 PRO 261 HA 0.03 0.10 0.74 -0.51 4.44 4.80 1m98A1 PRO 261 HB2 0.03 -0.00 0.12 -0.04 2.28 2.39 1m98A1 PRO 261 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1m98A1 PRO 261 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 1m98A1 PRO 261 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1m98A1 PRO 261 HD2 0.03 0.09 0.28 -0.04 3.68 4.04 1m98A1 PRO 261 HD3 0.03 0.20 0.31 -0.04 3.65 4.15 1m98A1 THR 262 H 0.04 0.68 0.25 -0.55 8.28 8.70 1m98A1 THR 262 HA 0.05 0.16 0.78 -0.75 4.39 4.62 1m98A1 THR 262 HB 0.04 0.07 -0.13 -0.04 4.32 4.26 1m98A1 THR 262 HG23 -0.01 -0.05 0.02 -0.04 1.22 1.14 1m98A1 GLU 263 H 0.21 0.11 0.10 -0.55 8.60 8.48 1m98A1 GLU 263 HA 0.11 0.07 0.41 -0.75 4.29 4.13 1m98A1 GLU 263 HB2 0.45 -0.01 0.02 -0.04 2.09 2.51 1m98A1 GLU 263 HB3 0.13 0.02 0.04 -0.04 1.99 2.13 1m98A1 GLU 263 HG2 0.07 0.04 0.03 -0.04 2.34 2.43 1m98A1 GLU 263 HG3 0.18 -0.03 0.08 -0.04 2.34 2.53 1m98A1 ASP 264 H 0.10 0.16 0.19 -0.55 8.40 8.30 1m98A1 ASP 264 HA 0.09 0.04 0.38 -0.75 4.63 4.39 1m98A1 ASP 264 HB2 0.24 0.01 -0.23 -0.04 2.71 2.68 1m98A1 ASP 264 HB3 0.16 0.04 0.22 -0.04 2.70 3.07 1m98A1 GLY 265 H 0.08 0.13 -0.27 -0.55 8.43 7.83 1m98A1 GLY 265 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 1m98A1 GLY 265 HA3 -0.03 0.05 0.45 -0.51 4.01 3.97 1m98A1 TYR 266 H 0.31 0.48 -0.34 -0.55 8.29 8.20 1m98A1 TYR 266 HA -0.06 0.09 0.56 -0.75 4.56 4.39 1m98A1 TYR 266 HB2 -0.24 -0.07 -0.01 -0.04 3.06 2.70 1m98A1 TYR 266 HB3 -0.22 0.04 0.04 -0.04 2.98 2.80 1m98A1 TYR 266 HD2 -0.04 0.15 -0.23 -0.04 7.15 6.98 1m98A1 TYR 266 HE2 -0.18 -0.01 -0.02 -0.04 6.85 6.60 1m98A1 THR 267 H 0.06 0.59 0.30 -0.55 8.28 8.68 1m98A1 THR 267 HA 0.03 0.19 1.00 -0.75 4.39 4.85 1m98A1 THR 267 HB 0.01 -0.11 0.06 -0.04 4.32 4.24 1m98A1 THR 267 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 1m98A1 GLN 268 H 0.04 0.72 0.29 -0.55 8.47 8.98 1m98A1 GLN 268 HA 0.13 0.24 1.07 -0.75 4.36 5.04 1m98A1 GLN 268 HB2 -0.02 -0.00 0.15 -0.04 2.15 2.24 1m98A1 GLN 268 HB3 -0.19 0.05 -0.01 -0.04 2.02 1.83 1m98A1 GLN 268 HG2 -0.15 0.03 0.03 -0.04 2.40 2.27 1m98A1 GLN 268 HG3 -0.11 -0.06 -0.06 -0.04 2.39 2.12 1m98A1 GLN 268 HE21 -0.22 -0.02 0.02 -0.04 6.97 6.71 1m98A1 GLN 268 HE22 -0.12 0.00 -0.02 -0.04 7.69 7.51 1m98A1 ILE 269 H 0.35 0.74 0.29 -0.55 8.25 9.08 1m98A1 ILE 269 HA 0.20 0.28 1.12 -0.75 4.18 5.02 1m98A1 ILE 269 HB 0.10 -0.06 0.03 -0.04 1.89 1.92 1m98A1 ILE 269 HG12 0.03 0.01 -0.01 -0.04 1.49 1.49 1m98A1 ILE 269 HG13 0.06 -0.06 -0.63 -0.04 1.21 0.54 1m98A1 ILE 269 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.64 1m98A1 ILE 269 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.59 1m98A1 LYS 270 H -0.10 0.67 0.39 -0.55 8.42 8.83 1m98A1 LYS 270 HA -0.15 0.38 1.18 -0.75 4.32 4.97 1m98A1 LYS 270 HB2 -2.30 -0.03 0.06 -0.04 1.87 -0.45 1m98A1 LYS 270 HB3 -0.65 -0.08 0.20 -0.04 1.79 1.22 1m98A1 LYS 270 HG2 -0.22 0.00 -0.25 -0.04 1.46 0.95 1m98A1 LYS 270 HG3 -0.37 0.06 0.05 -0.04 1.46 1.17 1m98A1 LYS 270 HD2 -0.45 -0.04 0.00 -0.04 1.69 1.15 1m98A1 LYS 270 HD3 -0.32 -0.05 -0.00 -0.04 1.68 1.27 1m98A1 LYS 270 HE2 -0.09 -0.02 -0.14 -0.04 2.99 2.71 1m98A1 LYS 270 HE3 -0.11 -0.05 -0.07 -0.04 2.99 2.72 1m98A1 VAL 271 H 0.13 0.61 0.41 -0.55 8.24 8.85 1m98A1 VAL 271 HA 0.04 0.24 1.12 -0.75 4.13 4.78 1m98A1 VAL 271 HB 0.30 -0.09 0.12 -0.04 2.12 2.40 1m98A1 VAL 271 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 1m98A1 VAL 271 HG23 -0.01 -0.02 -0.24 -0.04 0.95 0.64 1m98A1 THR 272 H 0.10 0.68 0.50 -0.55 8.28 9.02 1m98A1 THR 272 HA 0.20 0.28 1.24 -0.75 4.39 5.35 1m98A1 THR 272 HB 0.05 -0.04 0.19 -0.04 4.32 4.49 1m98A1 THR 272 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1m98A1 GLY 273 H 0.18 0.69 0.43 -0.55 8.43 9.18 1m98A1 GLY 273 HA2 0.13 0.04 0.51 -0.51 4.01 4.18 1m98A1 GLY 273 HA3 0.28 0.01 0.52 -0.51 4.01 4.31 1m98A1 LYS 274 H 0.16 0.56 0.24 -0.55 8.42 8.84 1m98A1 LYS 274 HA 0.07 0.42 1.02 -0.75 4.32 5.08 1m98A1 LYS 274 HB2 0.08 0.01 0.10 -0.04 1.87 2.02 1m98A1 LYS 274 HB3 0.06 -0.01 -0.03 -0.04 1.79 1.78 1m98A1 LYS 274 HG2 0.06 -0.08 -0.11 -0.04 1.46 1.29 1m98A1 LYS 274 HG3 0.04 0.00 -0.02 -0.04 1.46 1.44 1m98A1 LYS 274 HD2 0.03 0.03 -0.13 -0.04 1.69 1.57 1m98A1 LYS 274 HD3 0.03 0.03 -0.17 -0.04 1.68 1.53 1m98A1 LYS 274 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1m98A1 LYS 274 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 1m98A1 VAL 275 H 0.06 0.47 0.24 -0.55 8.24 8.46 1m98A1 VAL 275 HA 0.16 0.29 0.87 -0.75 4.13 4.70 1m98A1 VAL 275 HB 0.04 -0.06 -0.03 -0.04 2.12 2.02 1m98A1 VAL 275 HG13 0.15 0.01 -0.20 -0.04 0.97 0.88 1m98A1 VAL 275 HG23 0.17 -0.02 -0.34 -0.04 0.95 0.72 1m98A1 GLN 276 H 0.10 0.62 0.30 -0.55 8.47 8.95 1m98A1 GLN 276 HA 0.09 0.28 1.08 -0.75 4.36 5.05 1m98A1 GLN 276 HB2 0.07 -0.08 0.12 -0.04 2.15 2.22 1m98A1 GLN 276 HB3 0.08 0.07 -0.03 -0.04 2.02 2.10 1m98A1 GLN 276 HG2 0.06 0.20 -0.08 -0.04 2.40 2.54 1m98A1 GLN 276 HG3 0.07 -0.08 -0.22 -0.04 2.39 2.11 1m98A1 GLN 276 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.85 1m98A1 GLN 276 HE22 0.04 -0.01 -0.12 -0.04 7.69 7.56 1m98A1 THR 277 H 0.16 0.22 0.18 -0.55 8.28 8.29 1m98A1 THR 277 HA 0.13 0.24 0.84 -0.75 4.39 4.85 1m98A1 THR 277 HB 0.20 0.05 0.01 -0.04 4.32 4.53 1m98A1 THR 277 HG23 0.38 -0.02 -0.02 -0.04 1.22 1.52 1m98A1 PRO 278 HA -0.06 0.06 0.45 -0.51 4.44 4.38 1m98A1 PRO 278 HB2 -0.40 -0.00 -0.05 -0.04 2.28 1.78 1m98A1 PRO 278 HB3 -0.16 0.05 0.13 -0.04 2.02 2.00 1m98A1 PRO 278 HG2 -0.16 0.04 0.05 -0.04 2.03 1.91 1m98A1 PRO 278 HG3 -0.06 0.24 0.03 -0.04 2.03 2.20 1m98A1 PRO 278 HD2 0.10 0.04 0.16 -0.04 3.68 3.94 1m98A1 PRO 278 HD3 0.05 0.20 0.11 -0.04 3.65 3.98 1m98A1 TRP 279 H 0.12 0.10 -0.29 -0.55 7.97 7.35 1m98A1 TRP 279 HA -0.25 0.17 0.60 -0.75 4.62 4.39 1m98A1 TRP 279 HB2 -0.04 -0.03 -0.05 -0.04 3.23 3.07 1m98A1 TRP 279 HB3 -0.60 0.03 0.06 -0.04 3.23 2.68 1m98A1 TRP 279 HD1 0.02 -0.02 -0.01 -0.04 7.22 7.17 1m98A1 TRP 279 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.13 1m98A1 TRP 279 HE3 -0.31 0.04 0.07 -0.04 7.59 7.35 1m98A1 TRP 279 HZ2 -0.04 -0.00 0.11 -0.04 7.44 7.47 1m98A1 TRP 279 HZ3 -0.25 0.02 -0.02 -0.04 7.13 6.83 1m98A1 TRP 279 HH2 -0.06 -0.05 -0.04 -0.04 7.19 7.00 1m98A1 PHE 280 H 0.19 0.23 -0.34 -0.55 8.34 7.87 1m98A1 PHE 280 HA 0.07 0.27 0.62 -0.75 4.62 4.83 1m98A1 PHE 280 HB2 0.08 -0.00 -0.07 -0.04 3.15 3.12 1m98A1 PHE 280 HB3 0.05 -0.07 0.00 -0.04 3.06 3.00 1m98A1 PHE 280 HD2 0.11 -0.03 -0.32 -0.04 7.28 7.00 1m98A1 PHE 280 HE2 0.04 0.01 -0.19 -0.04 7.38 7.20 1m98A1 PHE 280 HZ 0.06 0.00 -0.10 -0.04 7.32 7.24 1m98A1 GLY 281 H 0.11 0.19 0.20 -0.55 8.43 8.38 1m98A1 GLY 281 HA2 0.06 0.07 0.27 -0.51 4.01 3.90 1m98A1 GLY 281 HA3 0.04 -0.02 0.43 -0.51 4.01 3.95 1m98A1 GLY 282 H 0.04 0.10 0.20 -0.55 8.43 8.23 1m98A1 GLY 282 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 1m98A1 GLY 282 HA3 0.03 -0.00 0.34 -0.51 4.01 3.87 1m98A1 ASN 283 H 0.10 0.64 -0.19 -0.55 8.53 8.53 1m98A1 ASN 283 HA 0.04 0.03 0.42 -0.75 4.76 4.50 1m98A1 ASN 283 HB2 0.18 0.12 0.09 -0.04 2.88 3.23 1m98A1 ASN 283 HB3 0.06 -0.05 0.16 -0.04 2.79 2.92 1m98A1 ASN 283 HD21 0.08 -0.05 0.07 -0.04 7.03 7.09 1m98A1 ASN 283 HD22 0.18 0.21 0.26 -0.04 7.74 8.35 1m98A1 VAL 284 H 0.07 0.43 -0.40 -0.55 8.24 7.78 1m98A1 VAL 284 HA -0.03 0.11 0.74 -0.75 4.13 4.20 1m98A1 VAL 284 HB -0.07 -0.02 -0.02 -0.04 2.12 1.98 1m98A1 VAL 284 HG13 -0.09 -0.04 -0.29 -0.04 0.97 0.50 1m98A1 VAL 284 HG23 -0.30 0.00 -0.26 -0.04 0.95 0.35 1m98A1 GLY 285 H -0.01 0.17 0.02 -0.55 8.43 8.07 1m98A1 GLY 285 HA2 0.04 0.28 0.86 -0.51 4.01 4.68 1m98A1 GLY 285 HA3 0.02 0.02 0.32 -0.51 4.01 3.85 1m98A1 MET 286 H 0.02 0.56 0.15 -0.55 8.47 8.66 1m98A1 MET 286 HA -0.01 -0.05 0.55 -0.75 4.52 4.26 1m98A1 MET 286 HB2 -0.00 0.03 0.08 -0.04 2.15 2.21 1m98A1 MET 286 HB3 -0.02 0.01 -0.01 -0.04 2.03 1.97 1m98A1 MET 286 HG2 -0.02 -0.09 0.03 -0.04 2.63 2.51 1m98A1 MET 286 HG3 0.00 0.01 -0.04 -0.04 2.56 2.50 1m98A1 MET 286 HE3 0.07 0.02 -0.16 -0.04 2.10 1.99 1m98A1 ASN 287 H -0.02 0.08 0.23 -0.55 8.53 8.27 1m98A1 ASN 287 HA -0.01 0.30 0.89 -0.75 4.76 5.18 1m98A1 ASN 287 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 1m98A1 ASN 287 HB3 -0.01 0.02 -0.05 -0.04 2.79 2.70 1m98A1 ASN 287 HD21 -0.00 0.03 0.04 -0.04 7.03 7.05 1m98A1 ASN 287 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1m98A1 ILE 288 H -0.06 0.72 0.38 -0.55 8.25 8.74 1m98A1 ILE 288 HA -0.24 0.31 1.05 -0.75 4.18 4.54 1m98A1 ILE 288 HB -0.42 -0.03 -0.25 -0.04 1.89 1.16 1m98A1 ILE 288 HG12 -0.13 0.03 -0.50 -0.04 1.49 0.86 1m98A1 ILE 288 HG13 -0.24 -0.01 -0.27 -0.04 1.21 0.65 1m98A1 ILE 288 HG23 -1.27 -0.02 -0.38 -0.04 0.93 -0.78 1m98A1 ILE 288 HD13 -0.19 0.03 -0.32 -0.04 0.88 0.35 1m98A1 ALA 289 H -0.32 0.52 0.34 -0.55 8.40 8.40 1m98A1 ALA 289 HA 0.01 0.31 1.19 -0.75 4.34 5.10 1m98A1 ALA 289 HB3 -0.08 0.00 0.02 -0.04 1.41 1.31 1m98A1 TRP 290 H 0.47 0.56 0.32 -0.55 7.97 8.77 1m98A1 TRP 290 HA -0.22 0.31 1.09 -0.75 4.62 5.04 1m98A1 TRP 290 HB2 0.03 -0.09 0.15 -0.04 3.23 3.28 1m98A1 TRP 290 HB3 -0.53 -0.01 -0.01 -0.04 3.23 2.64 1m98A1 TRP 290 HD1 -0.26 0.01 -0.13 -0.04 7.22 6.80 1m98A1 TRP 290 HE1 0.28 0.02 -0.16 -0.04 10.20 10.30 1m98A1 TRP 290 HE3 0.01 0.09 -0.27 -0.04 7.59 7.38 1m98A1 TRP 290 HZ2 0.11 0.01 -0.18 -0.04 7.44 7.33 1m98A1 TRP 290 HZ3 0.02 -0.04 -0.41 -0.04 7.13 6.67 1m98A1 TRP 290 HH2 0.05 0.06 -0.32 -0.04 7.19 6.93 1m98A1 ARG 291 H -0.19 0.97 0.32 -0.55 8.46 9.02 1m98A1 ARG 291 HA 0.08 0.24 1.20 -0.75 4.34 5.11 1m98A1 ARG 291 HB2 -0.01 -0.04 0.22 -0.04 1.90 2.03 1m98A1 ARG 291 HB3 0.21 0.02 0.03 -0.04 1.80 2.02 1m98A1 ARG 291 HG2 0.11 -0.02 -0.01 -0.04 1.67 1.71 1m98A1 ARG 291 HG3 -0.00 -0.07 -0.23 -0.04 1.67 1.33 1m98A1 ARG 291 HD2 0.26 0.29 -0.04 -0.04 3.22 3.69 1m98A1 ARG 291 HD3 0.15 0.03 0.02 -0.04 3.22 3.38 1m98A1 PHE 292 H 0.32 0.79 0.30 -0.55 8.34 9.19 1m98A1 PHE 292 HA -0.00 0.20 1.00 -0.75 4.62 5.06 1m98A1 PHE 292 HB2 0.03 0.02 0.17 -0.04 3.15 3.33 1m98A1 PHE 292 HB3 -0.01 -0.06 -0.09 -0.04 3.06 2.86 1m98A1 PHE 292 HD2 -0.11 0.07 -0.11 -0.04 7.28 7.09 1m98A1 PHE 292 HE2 -0.48 0.02 -0.12 -0.04 7.38 6.76 1m98A1 PHE 292 HZ -1.17 0.03 -0.10 -0.04 7.32 6.04 1m98A1 LEU 293 H 0.23 0.65 0.39 -0.55 8.37 9.09 1m98A1 LEU 293 HA 0.14 0.23 0.90 -0.75 4.35 4.87 1m98A1 LEU 293 HB2 0.19 0.09 -0.05 -0.04 1.64 1.83 1m98A1 LEU 293 HB3 0.29 -0.07 0.22 -0.04 1.64 2.04 1m98A1 LEU 293 HG -0.08 -0.01 -0.03 -0.04 1.64 1.48 1m98A1 LEU 293 HD13 0.22 -0.02 -0.24 -0.04 0.93 0.85 1m98A1 LEU 293 HD23 -0.42 0.02 -0.06 -0.04 0.89 0.39 1m98A1 LEU 294 H 0.13 0.86 0.36 -0.55 8.37 9.17 1m98A1 LEU 294 HA 0.14 0.19 1.10 -0.75 4.35 5.02 1m98A1 LEU 294 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 1m98A1 LEU 294 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.51 1m98A1 LEU 294 HG 0.05 0.00 -0.18 -0.04 1.64 1.47 1m98A1 LEU 294 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1m98A1 LEU 294 HD23 -0.00 0.00 -0.38 -0.04 0.89 0.47 1m98A1 ASN 295 H 0.01 0.45 0.31 -0.55 8.53 8.76 1m98A1 ASN 295 HA -1.19 0.19 0.69 -0.75 4.76 3.70 1m98A1 ASN 295 HB2 -0.49 0.09 0.16 -0.04 2.88 2.60 1m98A1 ASN 295 HB3 -0.21 0.03 0.11 -0.04 2.79 2.69 1m98A1 ASN 295 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1m98A1 ASN 295 HD22 -0.05 0.04 0.01 -0.04 7.74 7.70 1m98A1 PRO 296 HA -0.16 0.27 0.42 -0.51 4.44 4.46 1m98A1 PRO 296 HB2 -0.12 0.00 0.04 -0.04 2.28 2.16 1m98A1 PRO 296 HB3 -0.14 0.07 0.16 -0.04 2.02 2.07 1m98A1 PRO 296 HG2 -0.21 -0.03 0.07 -0.04 2.03 1.82 1m98A1 PRO 296 HG3 -0.20 0.12 0.10 -0.04 2.03 2.01 1m98A1 PRO 296 HD2 -0.80 0.02 0.22 -0.04 3.68 3.09 1m98A1 PRO 296 HD3 -0.90 0.22 0.01 -0.04 3.65 2.93 1m98A1 GLU 297 H -0.15 -0.02 -0.61 -0.55 8.60 7.27 1m98A1 GLU 297 HA -0.06 0.21 0.65 -0.75 4.29 4.34 1m98A1 GLU 297 HB2 -0.05 -0.09 0.01 -0.04 2.09 1.92 1m98A1 GLU 297 HB3 -0.03 0.05 0.11 -0.04 1.99 2.08 1m98A1 GLU 297 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.26 1m98A1 GLU 297 HG3 -0.04 0.07 -0.05 -0.04 2.34 2.27 1m98A1 ASN 298 H -0.09 0.56 -0.34 -0.55 8.53 8.11 1m98A1 ASN 298 HA -0.06 0.05 0.25 -0.75 4.76 4.25 1m98A1 ASN 298 HB2 -0.05 0.11 -0.21 -0.04 2.88 2.69 1m98A1 ASN 298 HB3 -0.06 -0.12 0.21 -0.04 2.79 2.78 1m98A1 ASN 298 HD21 -0.04 -0.00 -0.05 -0.04 7.03 6.90 1m98A1 ASN 298 HD22 -0.05 0.07 -0.14 -0.04 7.74 7.58 1m98A1 LYS 299 H -0.04 -0.04 -0.23 -0.55 8.42 7.56 1m98A1 LYS 299 HA -0.01 0.35 0.73 -0.75 4.32 4.63 1m98A1 LYS 299 HB2 0.00 -0.11 -0.10 -0.04 1.87 1.62 1m98A1 LYS 299 HB3 0.06 -0.11 -0.16 -0.04 1.79 1.54 1m98A1 LYS 299 HG2 0.06 -0.10 -0.21 -0.04 1.46 1.17 1m98A1 LYS 299 HG3 0.07 0.14 -0.49 -0.04 1.46 1.13 1m98A1 LYS 299 HD2 0.01 0.09 -0.16 -0.04 1.69 1.59 1m98A1 LYS 299 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.48 1m98A1 LYS 299 HE2 0.04 -0.12 -0.05 -0.04 2.99 2.82 1m98A1 LYS 299 HE3 0.07 0.25 -0.09 -0.04 2.99 3.18 1m98A1 VAL 300 H -0.08 0.77 0.29 -0.55 8.24 8.67 1m98A1 VAL 300 HA 0.05 0.06 0.59 -0.75 4.13 4.08 1m98A1 VAL 300 HB -0.82 -0.01 0.16 -0.04 2.12 1.41 1m98A1 VAL 300 HG13 -0.21 0.01 -0.33 -0.04 0.97 0.40 1m98A1 VAL 300 HG23 -0.20 0.04 -0.06 -0.04 0.95 0.68 1m98A1 PHE 301 H 0.31 0.52 0.53 -0.55 8.34 9.15 1m98A1 PHE 301 HA 0.18 -0.03 0.70 -0.75 4.62 4.71 1m98A1 PHE 301 HB2 0.22 -0.11 0.07 -0.04 3.15 3.28 1m98A1 PHE 301 HB3 0.21 0.19 0.08 -0.04 3.06 3.51 1m98A1 PHE 301 HD2 0.12 -0.04 -0.13 -0.04 7.28 7.19 1m98A1 PHE 301 HE2 0.08 -0.03 -0.34 -0.04 7.38 7.05 1m98A1 PHE 301 HZ 0.07 -0.08 -0.12 -0.04 7.32 7.15 1m98A1 PHE 302 H 0.26 0.44 0.29 -0.55 8.34 8.78 1m98A1 PHE 302 HA -0.01 0.27 0.78 -0.75 4.62 4.90 1m98A1 PHE 302 HB2 -0.36 0.00 -0.21 -0.04 3.15 2.53 1m98A1 PHE 302 HB3 -0.06 -0.07 0.01 -0.04 3.06 2.90 1m98A1 PHE 302 HD2 -0.07 -0.02 -0.16 -0.04 7.28 6.98 1m98A1 PHE 302 HE2 -0.05 0.06 -0.20 -0.04 7.38 7.14 1m98A1 PHE 302 HZ -0.05 0.03 -0.12 -0.04 7.32 7.14 1m98A1 VAL 303 H -0.50 0.54 0.27 -0.55 8.24 8.00 1m98A1 VAL 303 HA -0.48 0.33 0.84 -0.75 4.13 4.07 1m98A1 VAL 303 HB -0.36 -0.07 -0.04 -0.04 2.12 1.61 1m98A1 VAL 303 HG13 0.13 0.01 0.02 -0.04 0.97 1.09 1m98A1 VAL 303 HG23 -0.96 -0.00 -0.27 -0.04 0.95 -0.32 1m98A1 ALA 304 H -0.44 0.71 0.31 -0.55 8.40 8.42 1m98A1 ALA 304 HA -0.39 0.18 1.05 -0.75 4.34 4.43 1m98A1 ALA 304 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 1m98A1 ILE 305 H -0.22 0.78 0.24 -0.55 8.25 8.50 1m98A1 ILE 305 HA -0.44 0.29 0.94 -0.75 4.18 4.21 1m98A1 ILE 305 HB -0.17 0.02 0.11 -0.04 1.89 1.80 1m98A1 ILE 305 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.32 1m98A1 ILE 305 HG13 -0.30 0.01 -0.12 -0.04 1.21 0.75 1m98A1 ILE 305 HG23 -0.53 -0.01 -0.16 -0.04 0.93 0.18 1m98A1 ILE 305 HD13 0.03 -0.03 -0.30 -0.04 0.88 0.54 1m98A1 ASP 306 H -0.36 0.63 0.26 -0.55 8.40 8.39 1m98A1 ASP 306 HA -0.34 0.16 0.96 -0.75 4.63 4.66 1m98A1 ASP 306 HB2 -0.17 -0.06 -0.03 -0.04 2.71 2.41 1m98A1 ASP 306 HB3 -0.17 -0.00 -0.15 -0.04 2.70 2.33 1m98A1 LEU 307 H -0.42 0.12 0.17 -0.55 8.37 7.69 1m98A1 LEU 307 HA -0.14 0.22 0.74 -0.75 4.35 4.42 1m98A1 LEU 307 HB2 -0.16 0.01 0.14 -0.04 1.64 1.59 1m98A1 LEU 307 HB3 0.05 -0.12 0.12 -0.04 1.64 1.65 1m98A1 LEU 307 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1m98A1 LEU 307 HD13 0.14 0.00 -0.06 -0.04 0.93 0.97 1m98A1 LEU 307 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.84 1m98A1 LEU 308 H -0.07 0.78 0.33 -0.55 8.37 8.87 1m98A1 LEU 308 HA -0.02 0.13 0.69 -0.75 4.35 4.40 1m98A1 LEU 308 HB2 -0.03 -0.01 -0.06 -0.04 1.64 1.50 1m98A1 LEU 308 HB3 -0.01 -0.07 0.08 -0.04 1.64 1.59 1m98A1 LEU 308 HG -0.09 0.02 -0.19 -0.04 1.64 1.34 1m98A1 LEU 308 HD13 -0.03 -0.01 -0.38 -0.04 0.93 0.46 1m98A1 LEU 308 HD23 -0.04 0.00 -0.23 -0.04 0.89 0.58 1m98A1 ALA 309 H 0.01 0.58 0.20 -0.55 8.40 8.66 1m98A1 ALA 309 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 1m98A1 ALA 309 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 1m98A1 SER 310 H 0.00 0.16 -0.00 -0.55 8.46 8.08 1m98A1 SER 310 HA 0.00 0.25 0.60 -0.75 4.49 4.58 1m98A1 SER 310 HB2 0.00 0.06 0.17 -0.04 3.95 4.15 1m98A1 SER 310 HB3 0.00 0.15 -0.14 -0.04 3.93 3.90 1m98A1 PRO 311 HA 0.00 0.11 0.52 -0.51 4.44 4.57 1m98A1 PRO 311 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1m98A1 PRO 311 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 1m98A1 PRO 311 HG2 -0.00 0.09 0.11 -0.04 2.03 2.20 1m98A1 PRO 311 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 1m98A1 PRO 311 HD2 0.00 0.12 0.24 -0.04 3.68 4.00 1m98A1 PRO 311 HD3 -0.00 0.17 0.23 -0.04 3.65 4.01 1m98A1 LYS 312 H 0.00 0.09 -0.39 -0.55 8.42 7.57 1m98A1 LYS 312 HA 0.01 0.11 0.41 -0.75 4.32 4.09 1m98A1 LYS 312 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1m98A1 LYS 312 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 1m98A1 LYS 312 HG2 0.01 0.00 -0.12 -0.04 1.46 1.31 1m98A1 LYS 312 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1m98A1 LYS 312 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1m98A1 LYS 312 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1m98A1 LYS 312 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1m98A1 LYS 312 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1m98A1 GLU 313 H 0.00 0.44 -0.30 -0.55 8.60 8.20 1m98A1 GLU 313 HA 0.01 0.08 0.27 -0.75 4.29 3.90 1m98A1 GLU 313 HB2 -0.00 0.09 0.10 -0.04 2.09 2.23 1m98A1 GLU 313 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 1m98A1 GLU 313 HG2 0.01 -0.11 0.08 -0.04 2.34 2.27 1m98A1 GLU 313 HG3 0.01 0.16 0.20 -0.04 2.34 2.67 1m98A1 LEU 314 H 0.01 0.32 -0.76 -0.55 8.37 7.40 1m98A1 LEU 314 HA 0.01 0.07 0.39 -0.75 4.35 4.07 1m98A1 LEU 314 HB2 0.01 0.25 0.11 -0.04 1.64 1.98 1m98A1 LEU 314 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 1m98A1 LEU 314 HG 0.01 -0.08 0.05 -0.04 1.64 1.58 1m98A1 LEU 314 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1m98A1 LEU 314 HD23 0.04 0.01 0.03 -0.04 0.89 0.93 1m98A1 LEU 315 H 0.01 0.37 -0.18 -0.55 8.37 8.03 1m98A1 LEU 315 HA 0.01 0.16 0.70 -0.75 4.35 4.46 1m98A1 LEU 315 HB2 0.01 0.07 0.03 -0.04 1.64 1.71 1m98A1 LEU 315 HB3 0.01 -0.04 0.16 -0.04 1.64 1.72 1m98A1 LEU 315 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1m98A1 LEU 315 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1m98A1 LEU 315 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1m98A1 ASN 316 H 0.00 0.31 -0.77 -0.55 8.53 7.53 1m98A1 ASN 316 HA 0.01 0.08 0.76 -0.75 4.76 4.86 1m98A1 ASN 316 HB2 0.01 -0.04 -0.01 -0.04 2.88 2.80 1m98A1 ASN 316 HB3 0.01 0.13 0.18 -0.04 2.79 3.07 1m98A1 ASN 316 HD21 0.04 0.05 -0.17 -0.04 7.03 6.91 1m98A1 ASN 316 HD22 0.02 -0.10 0.05 -0.04 7.74 7.67 1m98A1 LEU 317 H 0.01 0.28 -0.12 -0.55 8.37 7.99 1m98A1 LEU 317 HA -0.03 0.24 0.56 -0.75 4.35 4.36 1m98A1 LEU 317 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 1m98A1 LEU 317 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.52 1m98A1 LEU 317 HG -0.01 0.02 -0.41 -0.04 1.64 1.20 1m98A1 LEU 317 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1m98A1 LEU 317 HD23 -0.06 0.04 -0.30 -0.04 0.89 0.53