============================================================================= 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 35.652 -0.661 45.304 -99.200 -91.000 PHE 11 1.000 27.038 -8.000 42.456 -99.200 -91.000 PHE 27 1.000 17.081 -0.212 12.201 -99.200 -91.000 TRP 40 1.040 4.288 -1.903 8.077 -99.200 -91.000 TRP6 40 1.020 2.742 -0.329 8.875 -99.200 -91.000 PHE 41 1.000 6.754 -5.607 6.151 -99.200 -91.000 TYR 43 0.840 3.939 -0.500 16.122 -99.200 -91.000 PHE 62 1.000 5.515 18.623 25.207 -99.200 -91.000 TYR 97 0.840 12.697 11.844 15.780 -99.200 -91.000 TRP 100 1.040 10.123 16.707 19.504 -99.200 -91.000 TRP6 100 1.020 9.017 15.746 17.667 -99.200 -91.000 PHE 108 1.000 6.974 12.436 14.152 -99.200 -91.000 TRP 109 1.040 9.288 7.508 14.456 -99.200 -91.000 TRP6 109 1.020 8.938 7.373 12.156 -99.200 -91.000 TYR 110 0.840 -0.113 4.722 19.008 -99.200 -91.000 PHE 115 1.000 -1.542 11.051 11.467 -99.200 -91.000 TYR 128 0.840 10.951 -2.346 0.716 -99.200 -91.000 PHE 162 1.000 21.500 18.189 12.129 -99.200 -91.000 TYR 170 0.840 19.622 19.671 22.598 -99.200 -91.000 TYR 202 0.840 17.652 3.044 42.178 -99.200 -91.000 PHE 211 1.000 11.345 11.428 38.634 -99.200 -91.000 PHE 218 1.000 21.917 7.863 42.171 -99.200 -91.000 PHE 228 1.000 21.715 -3.436 26.286 -99.200 -91.000 PHE 241 1.000 18.447 8.349 32.120 -99.200 -91.000 PHE 242 1.000 17.073 9.169 38.665 -99.200 -91.000 TYR 265 0.840 33.492 2.506 48.146 -99.200 -91.000 TRP 278 1.040 6.235 4.508 25.868 -99.200 -91.000 TRP6 278 1.020 4.844 5.635 24.334 -99.200 -91.000 PHE 279 1.000 4.959 -1.845 24.360 -99.200 -91.000 TRP 289 1.040 17.533 -1.773 39.474 -99.200 -91.000 TRP6 289 1.020 15.842 -3.381 39.304 -99.200 -91.000 PHE 291 1.000 21.165 -0.126 43.642 -99.200 -91.000 PHE 300 1.000 32.065 5.997 43.039 -99.200 -91.000 PHE 301 1.000 28.286 2.030 37.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m98B1 PRO 2 HA -0.09 -0.04 0.20 -0.51 4.44 3.99 1m98B1 PRO 2 HB2 0.12 -0.05 -0.02 -0.04 2.28 2.29 1m98B1 PRO 2 HB3 -0.07 -0.05 -0.03 -0.04 2.02 1.83 1m98B1 PRO 2 HG2 0.44 0.07 0.03 -0.04 2.03 2.52 1m98B1 PRO 2 HG3 0.13 -0.01 0.04 -0.04 2.03 2.15 1m98B1 PRO 2 HD2 0.22 -0.02 0.06 -0.04 3.68 3.91 1m98B1 PRO 2 HD3 0.12 0.00 0.04 -0.04 3.65 3.77 1m98B1 PHE 3 H 0.14 0.15 0.07 -0.55 8.34 8.15 1m98B1 PHE 3 HA -0.08 0.10 0.69 -0.75 4.62 4.57 1m98B1 PHE 3 HB2 -0.25 -0.01 -0.03 -0.04 3.15 2.82 1m98B1 PHE 3 HB3 -0.05 0.07 -0.01 -0.04 3.06 3.04 1m98B1 PHE 3 HD2 -0.44 0.01 -0.06 -0.04 7.28 6.75 1m98B1 PHE 3 HE2 -0.13 0.05 -0.13 -0.04 7.38 7.12 1m98B1 PHE 3 HZ -0.06 -0.18 -0.02 -0.04 7.32 7.02 1m98B1 THR 4 H 0.09 0.11 0.17 -0.55 8.28 8.10 1m98B1 THR 4 HA 0.26 0.25 0.68 -0.75 4.39 4.83 1m98B1 THR 4 HB 0.06 -0.03 0.17 -0.04 4.32 4.48 1m98B1 THR 4 HG23 0.03 0.06 -0.12 -0.04 1.22 1.14 1m98B1 ILE 5 H 0.07 0.23 0.11 -0.55 8.25 8.11 1m98B1 ILE 5 HA -0.46 0.13 0.41 -0.75 4.18 3.51 1m98B1 ILE 5 HB -0.11 -0.07 0.12 -0.04 1.89 1.79 1m98B1 ILE 5 HG12 0.00 -0.09 0.09 -0.04 1.49 1.45 1m98B1 ILE 5 HG13 -0.07 0.08 0.02 -0.04 1.21 1.20 1m98B1 ILE 5 HG23 -0.27 0.03 -0.14 -0.04 0.93 0.50 1m98B1 ILE 5 HD13 -0.63 0.03 -0.03 -0.04 0.88 0.21 1m98B1 ASP 6 H -0.08 0.10 -0.05 -0.55 8.40 7.82 1m98B1 ASP 6 HA -0.14 0.13 0.32 -0.75 4.63 4.18 1m98B1 ASP 6 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 1m98B1 ASP 6 HB3 -0.04 -0.05 -0.02 -0.04 2.70 2.54 1m98B1 THR 7 H -0.05 -0.05 -0.50 -0.55 8.28 7.14 1m98B1 THR 7 HA -0.04 0.12 0.54 -0.75 4.39 4.25 1m98B1 THR 7 HB 0.06 0.07 0.15 -0.04 4.32 4.55 1m98B1 THR 7 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1m98B1 ALA 8 H -0.14 0.40 -0.12 -0.55 8.40 7.99 1m98B1 ALA 8 HA 0.00 -0.03 0.31 -0.75 4.34 3.87 1m98B1 ALA 8 HB3 -0.40 0.02 0.06 -0.04 1.41 1.04 1m98B1 ARG 9 H -0.37 0.35 -0.42 -0.55 8.46 7.46 1m98B1 ARG 9 HA 0.02 -0.00 0.22 -0.75 4.34 3.83 1m98B1 ARG 9 HB2 -0.10 0.16 0.03 -0.04 1.90 1.95 1m98B1 ARG 9 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 1m98B1 ARG 9 HG2 -0.17 -0.03 -0.03 -0.04 1.67 1.39 1m98B1 ARG 9 HG3 -0.37 0.09 -0.02 -0.04 1.67 1.32 1m98B1 ARG 9 HD2 -0.08 -0.05 -0.04 -0.04 3.22 3.00 1m98B1 ARG 9 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 1m98B1 SER 10 H -0.03 0.37 -0.57 -0.55 8.46 7.69 1m98B1 SER 10 HA 0.03 0.13 0.49 -0.75 4.49 4.40 1m98B1 SER 10 HB2 0.00 0.11 0.02 -0.04 3.95 4.04 1m98B1 SER 10 HB3 0.01 -0.08 0.09 -0.04 3.93 3.90 1m98B1 ILE 11 H 0.08 0.45 -0.25 -0.55 8.25 7.98 1m98B1 ILE 11 HA -0.06 -0.04 0.46 -0.75 4.18 3.78 1m98B1 ILE 11 HB -0.17 -0.09 0.00 -0.04 1.89 1.59 1m98B1 ILE 11 HG12 0.23 0.39 0.02 -0.04 1.49 2.09 1m98B1 ILE 11 HG13 0.30 -0.02 -0.20 -0.04 1.21 1.25 1m98B1 ILE 11 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 1m98B1 ILE 11 HD13 0.27 -0.03 -0.31 -0.04 0.88 0.78 1m98B1 PHE 12 H -0.36 0.05 0.14 -0.55 8.34 7.61 1m98B1 PHE 12 HA 0.04 -0.03 0.36 -0.75 4.62 4.24 1m98B1 PHE 12 HB2 0.04 0.21 -0.03 -0.04 3.15 3.33 1m98B1 PHE 12 HB3 0.04 -0.05 0.14 -0.04 3.06 3.14 1m98B1 PHE 12 HD2 0.05 0.03 -0.14 -0.04 7.28 7.18 1m98B1 PHE 12 HE2 0.07 0.01 -0.14 -0.04 7.38 7.28 1m98B1 PHE 12 HZ 0.06 0.06 -0.26 -0.04 7.32 7.14 1m98B1 PRO 13 HA 0.07 0.20 0.32 -0.51 4.44 4.52 1m98B1 PRO 13 HB2 0.03 -0.03 -0.08 -0.04 2.28 2.16 1m98B1 PRO 13 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1m98B1 PRO 13 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 1m98B1 PRO 13 HG3 0.01 0.26 0.11 -0.04 2.03 2.37 1m98B1 PRO 13 HD2 0.03 0.01 0.14 -0.04 3.68 3.82 1m98B1 PRO 13 HD3 -0.03 -0.02 0.18 -0.04 3.65 3.75 1m98B1 GLU 14 H 0.11 0.01 -0.49 -0.55 8.60 7.68 1m98B1 GLU 14 HA 0.05 0.14 0.56 -0.75 4.29 4.29 1m98B1 GLU 14 HB2 0.09 -0.02 -0.01 -0.04 2.09 2.10 1m98B1 GLU 14 HB3 0.05 -0.00 0.07 -0.04 1.99 2.07 1m98B1 GLU 14 HG2 0.05 -0.03 -0.09 -0.04 2.34 2.22 1m98B1 GLU 14 HG3 0.05 -0.01 -0.02 -0.04 2.34 2.32 1m98B1 THR 15 H 0.10 0.47 -0.27 -0.55 8.28 8.03 1m98B1 THR 15 HA 0.03 -0.01 0.44 -0.75 4.39 4.10 1m98B1 THR 15 HB 0.05 0.05 0.08 -0.04 4.32 4.47 1m98B1 THR 15 HG23 -0.02 -0.03 -0.19 -0.04 1.22 0.95 1m98B1 LEU 16 H 0.02 0.11 0.15 -0.55 8.37 8.10 1m98B1 LEU 16 HA 0.03 0.17 0.66 -0.75 4.35 4.46 1m98B1 LEU 16 HB2 0.02 0.12 0.05 -0.04 1.64 1.79 1m98B1 LEU 16 HB3 0.02 -0.13 0.22 -0.04 1.64 1.70 1m98B1 LEU 16 HG 0.03 0.07 -0.08 -0.04 1.64 1.62 1m98B1 LEU 16 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1m98B1 LEU 16 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 1m98B1 ALA 17 H 0.04 0.28 0.20 -0.55 8.40 8.38 1m98B1 ALA 17 HA 0.01 0.19 0.67 -0.75 4.34 4.46 1m98B1 ALA 17 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1m98B1 ALA 18 H 0.17 0.61 0.09 -0.55 8.40 8.72 1m98B1 ALA 18 HA 0.08 0.12 0.49 -0.75 4.34 4.28 1m98B1 ALA 18 HB3 0.11 0.04 -0.22 -0.04 1.41 1.31 1m98B1 ASP 19 H 0.09 0.49 0.05 -0.55 8.40 8.49 1m98B1 ASP 19 HA -0.17 0.08 0.18 -0.75 4.63 3.97 1m98B1 ASP 19 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 1m98B1 ASP 19 HB3 0.12 0.03 0.02 -0.04 2.70 2.83 1m98B1 VAL 20 H -0.02 0.08 -0.55 -0.55 8.24 7.20 1m98B1 VAL 20 HA -0.06 0.04 0.55 -0.75 4.13 3.91 1m98B1 VAL 20 HB -0.02 -0.00 0.06 -0.04 2.12 2.12 1m98B1 VAL 20 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1m98B1 VAL 20 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 1m98B1 VAL 21 H -0.22 0.58 -0.09 -0.55 8.24 7.96 1m98B1 VAL 21 HA -0.16 0.08 0.59 -0.75 4.13 3.89 1m98B1 VAL 21 HB -0.71 0.05 0.13 -0.04 2.12 1.55 1m98B1 VAL 21 HG13 -0.21 -0.00 -0.16 -0.04 0.97 0.56 1m98B1 VAL 21 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 1m98B1 PRO 22 HA -0.20 0.08 0.42 -0.51 4.44 4.23 1m98B1 PRO 22 HB2 -0.16 0.04 -0.00 -0.04 2.28 2.11 1m98B1 PRO 22 HB3 -0.17 0.08 0.08 -0.04 2.02 1.97 1m98B1 PRO 22 HG2 -0.39 -0.01 0.08 -0.04 2.03 1.67 1m98B1 PRO 22 HG3 -0.86 0.08 0.05 -0.04 2.03 1.26 1m98B1 PRO 22 HD2 -0.53 0.01 0.01 -0.04 3.68 3.14 1m98B1 PRO 22 HD3 -1.60 0.11 0.10 -0.04 3.65 2.21 1m98B1 ALA 23 H -0.14 0.61 -0.19 -0.55 8.40 8.13 1m98B1 ALA 23 HA -0.05 0.04 0.48 -0.75 4.34 4.06 1m98B1 ALA 23 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 1m98B1 THR 24 H -0.08 0.59 -0.15 -0.55 8.28 8.10 1m98B1 THR 24 HA -0.00 -0.04 0.44 -0.75 4.39 4.03 1m98B1 THR 24 HB -0.07 0.12 0.20 -0.04 4.32 4.52 1m98B1 THR 24 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 1m98B1 ILE 25 H -0.08 0.63 -0.12 -0.55 8.25 8.13 1m98B1 ILE 25 HA -0.05 0.01 0.33 -0.75 4.18 3.72 1m98B1 ILE 25 HB -0.08 0.07 0.13 -0.04 1.89 1.97 1m98B1 ILE 25 HG12 -0.13 0.14 0.02 -0.04 1.49 1.48 1m98B1 ILE 25 HG13 -0.11 -0.04 -0.10 -0.04 1.21 0.92 1m98B1 ILE 25 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 1m98B1 ILE 25 HD13 -0.20 -0.01 -0.01 -0.04 0.88 0.62 1m98B1 ALA 26 H -0.01 0.48 -0.30 -0.55 8.40 8.02 1m98B1 ALA 26 HA 0.04 0.04 0.38 -0.75 4.34 4.04 1m98B1 ALA 26 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1m98B1 ARG 27 H 0.03 0.44 -0.22 -0.55 8.46 8.17 1m98B1 ARG 27 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 1m98B1 ARG 27 HB2 0.05 0.19 0.18 -0.04 1.90 2.28 1m98B1 ARG 27 HB3 0.03 -0.10 -0.03 -0.04 1.80 1.66 1m98B1 ARG 27 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 1m98B1 ARG 27 HG3 0.01 0.23 0.06 -0.04 1.67 1.93 1m98B1 ARG 27 HD2 0.00 -0.05 -0.10 -0.04 3.22 3.04 1m98B1 ARG 27 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1m98B1 PHE 28 H 0.19 0.57 -0.07 -0.55 8.34 8.48 1m98B1 PHE 28 HA -0.00 -0.11 0.41 -0.75 4.62 4.17 1m98B1 PHE 28 HB2 -0.02 -0.05 0.06 -0.04 3.15 3.10 1m98B1 PHE 28 HB3 -0.02 0.20 0.18 -0.04 3.06 3.38 1m98B1 PHE 28 HD2 -0.02 0.03 -0.11 -0.04 7.28 7.14 1m98B1 PHE 28 HE2 -0.04 0.06 -0.03 -0.04 7.38 7.33 1m98B1 PHE 28 HZ -0.08 0.02 -0.08 -0.04 7.32 7.13 1m98B1 LYS 29 H 0.16 0.50 -0.26 -0.55 8.42 8.26 1m98B1 LYS 29 HA -0.03 0.06 0.33 -0.75 4.32 3.92 1m98B1 LYS 29 HB2 0.04 0.08 0.13 -0.04 1.87 2.08 1m98B1 LYS 29 HB3 0.03 -0.05 0.07 -0.04 1.79 1.79 1m98B1 LYS 29 HG2 0.15 0.02 0.02 -0.04 1.46 1.60 1m98B1 LYS 29 HG3 0.20 0.25 0.05 -0.04 1.46 1.92 1m98B1 LYS 29 HD2 0.05 -0.07 -0.04 -0.04 1.69 1.59 1m98B1 LYS 29 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 1m98B1 LYS 29 HE2 0.07 0.00 -0.12 -0.04 2.99 2.90 1m98B1 LYS 29 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.82 1m98B1 GLN 30 H -0.03 0.38 -0.49 -0.55 8.47 7.79 1m98B1 GLN 30 HA -0.03 0.04 0.41 -0.75 4.36 4.02 1m98B1 GLN 30 HB2 -0.02 0.07 0.05 -0.04 2.15 2.21 1m98B1 GLN 30 HB3 -0.02 -0.15 0.09 -0.04 2.02 1.90 1m98B1 GLN 30 HG2 0.00 0.37 0.20 -0.04 2.40 2.93 1m98B1 GLN 30 HG3 -0.00 -0.14 0.06 -0.04 2.39 2.26 1m98B1 GLN 30 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.82 1m98B1 GLN 30 HE22 0.01 0.28 0.04 -0.04 7.69 7.97 1m98B1 LEU 31 H -0.17 0.48 -0.29 -0.55 8.37 7.84 1m98B1 LEU 31 HA -0.07 -0.06 0.54 -0.75 4.35 4.01 1m98B1 LEU 31 HB2 -0.31 0.19 -0.02 -0.04 1.64 1.46 1m98B1 LEU 31 HB3 -0.11 -0.24 0.06 -0.04 1.64 1.31 1m98B1 LEU 31 HG -0.13 0.23 0.05 -0.04 1.64 1.75 1m98B1 LEU 31 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 1m98B1 LEU 31 HD23 -0.02 -0.05 -0.14 -0.04 0.89 0.64 1m98B1 SER 32 H -0.04 -0.03 0.19 -0.55 8.46 8.02 1m98B1 SER 32 HA -0.05 0.23 0.53 -0.75 4.49 4.44 1m98B1 SER 32 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 1m98B1 SER 32 HB3 -0.01 0.07 0.19 -0.04 3.93 4.14 1m98B1 ALA 33 H -0.04 0.20 0.16 -0.55 8.40 8.17 1m98B1 ALA 33 HA -0.08 0.20 0.28 -0.75 4.34 4.00 1m98B1 ALA 33 HB3 -0.02 0.02 0.08 -0.04 1.41 1.46 1m98B1 GLU 34 H -0.03 0.06 -0.17 -0.55 8.60 7.91 1m98B1 GLU 34 HA -0.11 0.14 0.41 -0.75 4.29 3.98 1m98B1 GLU 34 HB2 -0.16 0.06 0.01 -0.04 2.09 1.96 1m98B1 GLU 34 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 1m98B1 GLU 34 HG2 0.03 -0.10 0.03 -0.04 2.34 2.26 1m98B1 GLU 34 HG3 0.10 0.02 -0.13 -0.04 2.34 2.30 1m98B1 ASP 35 H -0.00 0.06 -0.18 -0.55 8.40 7.73 1m98B1 ASP 35 HA 0.10 0.05 0.49 -0.75 4.63 4.52 1m98B1 ASP 35 HB2 0.03 -0.04 0.17 -0.04 2.71 2.83 1m98B1 ASP 35 HB3 0.00 0.10 -0.04 -0.04 2.70 2.72 1m98B1 GLN 36 H -0.13 0.77 -0.13 -0.55 8.47 8.45 1m98B1 GLN 36 HA -0.20 -0.02 0.33 -0.75 4.36 3.71 1m98B1 GLN 36 HB2 -0.16 0.09 0.02 -0.04 2.15 2.05 1m98B1 GLN 36 HB3 -0.17 0.00 -0.09 -0.04 2.02 1.72 1m98B1 GLN 36 HG2 -1.39 0.01 -0.04 -0.04 2.40 0.94 1m98B1 GLN 36 HG3 -0.40 -0.04 -0.26 -0.04 2.39 1.65 1m98B1 GLN 36 HE21 -0.17 0.02 -0.01 -0.04 6.97 6.78 1m98B1 GLN 36 HE22 -0.37 0.10 -0.02 -0.04 7.69 7.35 1m98B1 LEU 37 H -0.08 0.38 -0.43 -0.55 8.37 7.69 1m98B1 LEU 37 HA -0.09 0.07 0.38 -0.75 4.35 3.96 1m98B1 LEU 37 HB2 -0.11 0.05 0.15 -0.04 1.64 1.69 1m98B1 LEU 37 HB3 -0.08 -0.03 0.01 -0.04 1.64 1.49 1m98B1 LEU 37 HG -0.04 0.14 0.01 -0.04 1.64 1.70 1m98B1 LEU 37 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.63 1m98B1 LEU 37 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 1m98B1 ALA 38 H -0.13 0.49 -0.04 -0.55 8.40 8.18 1m98B1 ALA 38 HA -0.16 0.02 0.39 -0.75 4.34 3.84 1m98B1 ALA 38 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.33 1m98B1 LEU 39 H 0.10 0.69 -0.16 -0.55 8.37 8.46 1m98B1 LEU 39 HA 0.30 -0.04 0.25 -0.75 4.35 4.10 1m98B1 LEU 39 HB2 0.16 -0.06 0.05 -0.04 1.64 1.75 1m98B1 LEU 39 HB3 0.21 0.14 0.10 -0.04 1.64 2.05 1m98B1 LEU 39 HG 0.17 -0.05 -0.01 -0.04 1.64 1.71 1m98B1 LEU 39 HD13 0.19 -0.03 -0.04 -0.04 0.93 1.01 1m98B1 LEU 39 HD23 0.17 0.00 -0.35 -0.04 0.89 0.66 1m98B1 ILE 40 H 0.11 0.52 -0.17 -0.55 8.25 8.16 1m98B1 ILE 40 HA 0.03 -0.02 0.46 -0.75 4.18 3.89 1m98B1 ILE 40 HB -0.09 0.13 0.12 -0.04 1.89 2.01 1m98B1 ILE 40 HG12 -0.12 -0.07 0.00 -0.04 1.49 1.26 1m98B1 ILE 40 HG13 0.16 0.05 0.06 -0.04 1.21 1.44 1m98B1 ILE 40 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.60 1m98B1 ILE 40 HD13 -0.17 0.01 -0.05 -0.04 0.88 0.62 1m98B1 TRP 41 H 0.11 0.52 -0.16 -0.55 7.97 7.89 1m98B1 TRP 41 HA -0.13 0.00 0.40 -0.75 4.62 4.14 1m98B1 TRP 41 HB2 -0.26 0.02 0.12 -0.04 3.23 3.07 1m98B1 TRP 41 HB3 -0.55 0.14 0.22 -0.04 3.23 3.00 1m98B1 TRP 41 HD1 -1.56 -0.01 -0.13 -0.04 7.22 5.48 1m98B1 TRP 41 HE1 -0.05 -0.00 -0.05 -0.04 10.20 10.05 1m98B1 TRP 41 HE3 -0.12 0.02 0.01 -0.04 7.59 7.45 1m98B1 TRP 41 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 1m98B1 TRP 41 HZ3 -0.04 0.02 0.04 -0.04 7.13 7.11 1m98B1 TRP 41 HH2 0.01 0.03 -0.04 -0.04 7.19 7.15 1m98B1 PHE 42 H -0.01 0.57 -0.07 -0.55 8.34 8.28 1m98B1 PHE 42 HA -0.07 0.01 0.49 -0.75 4.62 4.30 1m98B1 PHE 42 HB2 0.12 0.08 0.13 -0.04 3.15 3.43 1m98B1 PHE 42 HB3 0.08 -0.05 0.03 -0.04 3.06 3.08 1m98B1 PHE 42 HD2 0.21 -0.03 -0.05 -0.04 7.28 7.37 1m98B1 PHE 42 HE2 0.29 -0.04 -0.04 -0.04 7.38 7.55 1m98B1 PHE 42 HZ 0.20 0.08 0.00 -0.04 7.32 7.56 1m98B1 ALA 43 H 0.13 0.70 -0.01 -0.55 8.40 8.68 1m98B1 ALA 43 HA 0.05 0.00 0.42 -0.75 4.34 4.06 1m98B1 ALA 43 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1m98B1 TYR 44 H 0.05 0.76 -0.09 -0.55 8.29 8.46 1m98B1 TYR 44 HA -0.08 -0.03 0.33 -0.75 4.56 4.03 1m98B1 TYR 44 HB2 -0.13 -0.01 0.11 -0.04 3.06 2.99 1m98B1 TYR 44 HB3 -0.30 0.18 0.17 -0.04 2.98 3.00 1m98B1 TYR 44 HD2 -0.21 0.01 -0.06 -0.04 7.15 6.84 1m98B1 TYR 44 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1m98B1 LEU 45 H -0.20 0.45 -0.25 -0.55 8.37 7.83 1m98B1 LEU 45 HA -0.27 0.00 0.30 -0.75 4.35 3.63 1m98B1 LEU 45 HB2 -0.72 0.04 0.13 -0.04 1.64 1.05 1m98B1 LEU 45 HB3 -0.21 0.07 0.24 -0.04 1.64 1.71 1m98B1 LEU 45 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 1m98B1 LEU 45 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 1m98B1 LEU 45 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1m98B1 GLU 46 H -0.04 0.71 0.00 -0.55 8.60 8.72 1m98B1 GLU 46 HA -0.03 -0.02 0.43 -0.75 4.29 3.91 1m98B1 GLU 46 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 1m98B1 GLU 46 HB3 -0.01 0.08 0.13 -0.04 1.99 2.16 1m98B1 GLU 46 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 1m98B1 GLU 46 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 1m98B1 MET 47 H -0.10 0.48 -0.36 -0.55 8.47 7.94 1m98B1 MET 47 HA -0.08 -0.01 0.33 -0.75 4.52 4.00 1m98B1 MET 47 HB2 -0.08 0.02 0.08 -0.04 2.15 2.12 1m98B1 MET 47 HB3 -0.16 0.13 0.20 -0.04 2.03 2.15 1m98B1 MET 47 HG2 -0.13 0.02 -0.14 -0.04 2.63 2.33 1m98B1 MET 47 HG3 -0.13 -0.06 0.03 -0.04 2.56 2.36 1m98B1 MET 47 HE3 -0.05 0.02 -0.17 -0.04 2.10 1.85 1m98B1 GLY 48 H -0.21 0.55 -0.12 -0.55 8.43 8.09 1m98B1 GLY 48 HA2 -0.11 0.31 0.39 -0.51 4.01 4.08 1m98B1 GLY 48 HA3 -0.19 -0.00 0.37 -0.51 4.01 3.68 1m98B1 LYS 49 H -0.07 0.43 -0.61 -0.55 8.42 7.61 1m98B1 LYS 49 HA -0.03 0.04 0.51 -0.75 4.32 4.08 1m98B1 LYS 49 HB2 -0.03 0.17 0.15 -0.04 1.87 2.13 1m98B1 LYS 49 HB3 -0.02 -0.10 0.10 -0.04 1.79 1.74 1m98B1 LYS 49 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1m98B1 LYS 49 HG3 -0.03 0.07 0.05 -0.04 1.46 1.51 1m98B1 LYS 49 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1m98B1 LYS 49 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1m98B1 LYS 49 HE2 -0.00 0.00 0.07 -0.04 2.99 3.01 1m98B1 LYS 49 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1m98B1 THR 50 H -0.04 0.36 -0.04 -0.55 8.28 8.01 1m98B1 THR 50 HA -0.01 0.14 0.88 -0.75 4.39 4.64 1m98B1 THR 50 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 1m98B1 THR 50 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.02 1m98B1 ILE 51 H -0.04 0.41 0.17 -0.55 8.25 8.25 1m98B1 ILE 51 HA 0.01 0.14 0.93 -0.75 4.18 4.50 1m98B1 ILE 51 HB -0.08 0.02 -0.02 -0.04 1.89 1.76 1m98B1 ILE 51 HG12 -0.08 -0.00 -0.12 -0.04 1.49 1.25 1m98B1 ILE 51 HG13 -0.16 -0.09 -0.01 -0.04 1.21 0.91 1m98B1 ILE 51 HG23 -0.18 -0.01 -0.23 -0.04 0.93 0.47 1m98B1 ILE 51 HD13 -0.07 0.07 -0.02 -0.04 0.88 0.82 1m98B1 THR 52 H 0.12 0.16 0.07 -0.55 8.28 8.07 1m98B1 THR 52 HA 0.09 0.19 0.98 -0.75 4.39 4.90 1m98B1 THR 52 HB 0.07 -0.05 0.13 -0.04 4.32 4.43 1m98B1 THR 52 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 1m98B1 ILE 53 H 0.13 0.14 0.11 -0.55 8.25 8.09 1m98B1 ILE 53 HA -0.49 0.23 0.66 -0.75 4.18 3.83 1m98B1 ILE 53 HB 0.13 -0.03 0.06 -0.04 1.89 2.02 1m98B1 ILE 53 HG12 -0.04 0.14 -0.07 -0.04 1.49 1.48 1m98B1 ILE 53 HG13 -0.68 0.09 0.15 -0.04 1.21 0.73 1m98B1 ILE 53 HG23 0.23 -0.02 -0.06 -0.04 0.93 1.05 1m98B1 ILE 53 HD13 0.13 -0.04 -0.03 -0.04 0.88 0.91 1m98B1 ALA 54 H -0.27 0.59 0.25 -0.55 8.40 8.43 1m98B1 ALA 54 HA -0.11 0.05 0.72 -0.75 4.34 4.25 1m98B1 ALA 54 HB3 -0.21 -0.01 0.01 -0.04 1.41 1.15 1m98B1 ALA 55 H -0.12 0.09 0.10 -0.55 8.40 7.92 1m98B1 ALA 55 HA -0.58 0.10 0.38 -0.75 4.34 3.47 1m98B1 ALA 55 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 1m98B1 PRO 56 HA -0.36 0.04 0.27 -0.51 4.44 3.88 1m98B1 PRO 56 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.21 1m98B1 PRO 56 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 1m98B1 PRO 56 HG2 0.16 0.06 0.11 -0.04 2.03 2.32 1m98B1 PRO 56 HG3 0.31 0.09 0.11 -0.04 2.03 2.50 1m98B1 PRO 56 HD2 -0.06 0.06 0.14 -0.04 3.68 3.78 1m98B1 PRO 56 HD3 -0.82 0.14 0.22 -0.04 3.65 3.15 1m98B1 GLY 57 H -0.17 0.09 0.15 -0.55 8.43 7.95 1m98B1 GLY 57 HA2 -0.06 0.20 0.55 -0.51 4.01 4.19 1m98B1 GLY 57 HA3 -0.08 0.02 0.37 -0.51 4.01 3.81 1m98B1 ALA 58 H -0.03 0.23 0.17 -0.55 8.40 8.23 1m98B1 ALA 58 HA -0.01 0.10 0.49 -0.75 4.34 4.17 1m98B1 ALA 58 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1m98B1 ALA 59 H -0.02 0.11 -0.12 -0.55 8.40 7.83 1m98B1 ALA 59 HA 0.01 0.09 0.33 -0.75 4.34 4.01 1m98B1 ALA 59 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 1m98B1 ASN 60 H 0.01 0.22 -0.92 -0.55 8.53 7.30 1m98B1 ASN 60 HA 0.12 0.19 0.81 -0.75 4.76 5.13 1m98B1 ASN 60 HB2 -0.04 -0.07 -0.03 -0.04 2.88 2.70 1m98B1 ASN 60 HB3 0.00 0.12 0.03 -0.04 2.79 2.90 1m98B1 ASN 60 HD21 0.26 0.33 -0.08 -0.04 7.03 7.50 1m98B1 ASN 60 HD22 0.13 -0.03 -0.01 -0.04 7.74 7.79 1m98B1 MET 61 H 0.02 0.40 0.11 -0.55 8.47 8.46 1m98B1 MET 61 HA 0.00 0.04 0.34 -0.75 4.52 4.15 1m98B1 MET 61 HB2 0.01 -0.02 0.06 -0.04 2.15 2.15 1m98B1 MET 61 HB3 0.02 -0.02 -0.00 -0.04 2.03 1.98 1m98B1 MET 61 HG2 0.05 0.01 -0.06 -0.04 2.63 2.58 1m98B1 MET 61 HG3 0.02 0.12 -0.10 -0.04 2.56 2.56 1m98B1 MET 61 HE3 0.01 -0.03 -0.37 -0.04 2.10 1.67 1m98B1 GLN 62 H -0.03 0.50 -0.32 -0.55 8.47 8.08 1m98B1 GLN 62 HA -0.10 0.00 0.32 -0.75 4.36 3.82 1m98B1 GLN 62 HB2 -0.28 -0.03 0.04 -0.04 2.15 1.84 1m98B1 GLN 62 HB3 -0.16 0.03 0.06 -0.04 2.02 1.91 1m98B1 GLN 62 HG2 -0.34 0.07 -0.13 -0.04 2.40 1.97 1m98B1 GLN 62 HG3 -1.33 0.00 -0.12 -0.04 2.39 0.90 1m98B1 GLN 62 HE21 -0.04 -0.07 0.07 -0.04 6.97 6.89 1m98B1 GLN 62 HE22 0.12 0.43 0.17 -0.04 7.69 8.37 1m98B1 PHE 63 H 0.09 0.31 -0.34 -0.55 8.34 7.85 1m98B1 PHE 63 HA -0.09 0.07 0.34 -0.75 4.62 4.18 1m98B1 PHE 63 HB2 -0.42 0.08 0.03 -0.04 3.15 2.80 1m98B1 PHE 63 HB3 -0.32 0.01 0.00 -0.04 3.06 2.70 1m98B1 PHE 63 HD2 -0.10 0.09 0.01 -0.04 7.28 7.24 1m98B1 PHE 63 HE2 -0.05 0.22 0.13 -0.04 7.38 7.64 1m98B1 PHE 63 HZ -0.04 -0.02 0.11 -0.04 7.32 7.33 1m98B1 ALA 64 H -0.17 0.28 -0.17 -0.55 8.40 7.80 1m98B1 ALA 64 HA -0.32 0.14 0.76 -0.75 4.34 4.17 1m98B1 ALA 64 HB3 -0.36 0.02 0.04 -0.04 1.41 1.08 1m98B1 GLU 65 H -0.03 0.38 -0.38 -0.55 8.60 8.03 1m98B1 GLU 65 HA 0.07 0.01 0.25 -0.75 4.29 3.87 1m98B1 GLU 65 HB2 -0.01 0.14 0.07 -0.04 2.09 2.25 1m98B1 GLU 65 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 1m98B1 GLU 65 HG2 0.03 -0.02 -0.12 -0.04 2.34 2.18 1m98B1 GLU 65 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.30 1m98B1 ASN 66 H 0.07 0.24 -0.19 -0.55 8.53 8.10 1m98B1 ASN 66 HA 0.07 0.05 0.29 -0.75 4.76 4.41 1m98B1 ASN 66 HB2 0.07 0.05 0.09 -0.04 2.88 3.04 1m98B1 ASN 66 HB3 0.12 0.02 0.02 -0.04 2.79 2.91 1m98B1 ASN 66 HD21 0.04 -0.01 -0.02 -0.04 7.03 6.99 1m98B1 ASN 66 HD22 0.05 0.03 -0.01 -0.04 7.74 7.78 1m98B1 THR 67 H 0.21 0.18 -0.26 -0.55 8.28 7.87 1m98B1 THR 67 HA 0.13 0.00 0.45 -0.75 4.39 4.22 1m98B1 THR 67 HB 0.36 0.14 0.12 -0.04 4.32 4.90 1m98B1 THR 67 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 1m98B1 LEU 68 H 0.27 0.65 -0.04 -0.55 8.37 8.70 1m98B1 LEU 68 HA 0.34 0.00 0.35 -0.75 4.35 4.29 1m98B1 LEU 68 HB2 0.20 0.11 0.10 -0.04 1.64 2.01 1m98B1 LEU 68 HB3 0.28 -0.02 -0.07 -0.04 1.64 1.78 1m98B1 LEU 68 HG 0.57 -0.01 0.04 -0.04 1.64 2.20 1m98B1 LEU 68 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1m98B1 LEU 68 HD23 -0.24 0.01 -0.04 -0.04 0.89 0.59 1m98B1 GLN 69 H 0.14 0.60 -0.25 -0.55 8.47 8.41 1m98B1 GLN 69 HA 0.09 0.03 0.32 -0.75 4.36 4.04 1m98B1 GLN 69 HB2 0.08 0.04 0.06 -0.04 2.15 2.29 1m98B1 GLN 69 HB3 0.06 0.09 0.05 -0.04 2.02 2.18 1m98B1 GLN 69 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 1m98B1 GLN 69 HG3 0.03 -0.00 -0.10 -0.04 2.39 2.27 1m98B1 GLN 69 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1m98B1 GLN 69 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1m98B1 GLU 70 H 0.10 0.43 -0.19 -0.55 8.60 8.39 1m98B1 GLU 70 HA 0.04 0.02 0.44 -0.75 4.29 4.03 1m98B1 GLU 70 HB2 0.08 0.17 0.22 -0.04 2.09 2.51 1m98B1 GLU 70 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 1m98B1 GLU 70 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 1m98B1 GLU 70 HG3 0.06 0.23 0.07 -0.04 2.34 2.66 1m98B1 ILE 71 H 0.11 0.54 -0.03 -0.55 8.25 8.32 1m98B1 ILE 71 HA 0.05 -0.08 0.34 -0.75 4.18 3.74 1m98B1 ILE 71 HB 0.16 0.19 0.15 -0.04 1.89 2.34 1m98B1 ILE 71 HG12 0.09 -0.08 0.02 -0.04 1.49 1.47 1m98B1 ILE 71 HG13 0.14 0.05 0.08 -0.04 1.21 1.43 1m98B1 ILE 71 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.83 1m98B1 ILE 71 HD13 0.28 -0.02 -0.09 -0.04 0.88 1.01 1m98B1 ARG 72 H 0.07 0.52 -0.29 -0.55 8.46 8.21 1m98B1 ARG 72 HA -0.12 0.04 0.34 -0.75 4.34 3.86 1m98B1 ARG 72 HB2 0.01 0.14 0.09 -0.04 1.90 2.09 1m98B1 ARG 72 HB3 -0.05 0.09 0.05 -0.04 1.80 1.86 1m98B1 ARG 72 HG2 -0.47 0.03 0.06 -0.04 1.67 1.24 1m98B1 ARG 72 HG3 -0.50 -0.08 -0.03 -0.04 1.67 1.02 1m98B1 ARG 72 HD2 -0.12 0.07 -0.11 -0.04 3.22 3.02 1m98B1 ARG 72 HD3 -0.22 -0.02 0.01 -0.04 3.22 2.95 1m98B1 GLN 73 H 0.00 0.46 -0.51 -0.55 8.47 7.88 1m98B1 GLN 73 HA -0.03 0.17 0.94 -0.75 4.36 4.69 1m98B1 GLN 73 HB2 0.00 0.06 0.15 -0.04 2.15 2.32 1m98B1 GLN 73 HB3 -0.01 -0.13 0.18 -0.04 2.02 2.02 1m98B1 GLN 73 HG2 -0.02 -0.06 0.00 -0.04 2.40 2.28 1m98B1 GLN 73 HG3 -0.03 0.01 -0.30 -0.04 2.39 2.03 1m98B1 GLN 73 HE21 0.00 -0.07 -0.03 -0.04 6.97 6.83 1m98B1 GLN 73 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1m98B1 MET 74 H -0.00 0.43 -0.17 -0.55 8.47 8.18 1m98B1 MET 74 HA -0.00 0.04 0.59 -0.75 4.52 4.39 1m98B1 MET 74 HB2 0.00 0.14 0.08 -0.04 2.15 2.33 1m98B1 MET 74 HB3 0.00 -0.28 0.15 -0.04 2.03 1.87 1m98B1 MET 74 HG2 0.01 -0.07 -0.06 -0.04 2.63 2.47 1m98B1 MET 74 HG3 0.02 0.26 -0.13 -0.04 2.56 2.68 1m98B1 MET 74 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1m98B1 THR 75 H -0.01 -0.02 0.18 -0.55 8.28 7.89 1m98B1 THR 75 HA -0.01 0.33 0.74 -0.75 4.39 4.69 1m98B1 THR 75 HB -0.01 0.05 0.21 -0.04 4.32 4.53 1m98B1 THR 75 HG23 -0.01 0.04 0.07 -0.04 1.22 1.28 1m98B1 PRO 76 HA -0.02 0.11 0.61 -0.51 4.44 4.63 1m98B1 PRO 76 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 1m98B1 PRO 76 HB3 -0.02 0.08 0.11 -0.04 2.02 2.14 1m98B1 PRO 76 HG2 -0.02 0.04 0.10 -0.04 2.03 2.12 1m98B1 PRO 76 HG3 -0.02 0.17 0.08 -0.04 2.03 2.21 1m98B1 PRO 76 HD2 -0.01 0.04 0.26 -0.04 3.68 3.92 1m98B1 PRO 76 HD3 -0.02 0.30 0.22 -0.04 3.65 4.11 1m98B1 LEU 77 H -0.01 0.16 -0.07 -0.55 8.37 7.90 1m98B1 LEU 77 HA -0.01 0.11 0.43 -0.75 4.35 4.12 1m98B1 LEU 77 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1m98B1 LEU 77 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.64 1m98B1 LEU 77 HG -0.00 -0.00 -0.15 -0.04 1.64 1.44 1m98B1 LEU 77 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.95 1m98B1 LEU 77 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1m98B1 GLN 78 H -0.01 0.09 -0.39 -0.55 8.47 7.62 1m98B1 GLN 78 HA -0.00 0.07 0.46 -0.75 4.36 4.13 1m98B1 GLN 78 HB2 -0.00 0.02 0.19 -0.04 2.15 2.31 1m98B1 GLN 78 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1m98B1 GLN 78 HG2 -0.00 0.04 0.03 -0.04 2.40 2.43 1m98B1 GLN 78 HG3 -0.00 -0.06 0.03 -0.04 2.39 2.31 1m98B1 GLN 78 HE21 -0.00 0.06 0.03 -0.04 6.97 7.02 1m98B1 GLN 78 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 1m98B1 GLN 79 H -0.00 0.65 -0.04 -0.55 8.47 8.53 1m98B1 GLN 79 HA 0.02 0.02 0.38 -0.75 4.36 4.03 1m98B1 GLN 79 HB2 -0.01 0.01 0.17 -0.04 2.15 2.28 1m98B1 GLN 79 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.97 1m98B1 GLN 79 HG2 0.01 0.06 0.07 -0.04 2.40 2.50 1m98B1 GLN 79 HG3 -0.00 0.16 -0.08 -0.04 2.39 2.42 1m98B1 GLN 79 HE21 -0.05 0.34 0.14 -0.04 6.97 7.35 1m98B1 GLN 79 HE22 -0.02 0.42 0.06 -0.04 7.69 8.10 1m98B1 THR 80 H -0.01 0.50 -0.18 -0.55 8.28 8.04 1m98B1 THR 80 HA 0.00 0.08 0.47 -0.75 4.39 4.18 1m98B1 THR 80 HB -0.01 0.06 0.17 -0.04 4.32 4.50 1m98B1 THR 80 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 1m98B1 GLN 81 H 0.00 0.58 -0.10 -0.55 8.47 8.41 1m98B1 GLN 81 HA 0.01 -0.03 0.39 -0.75 4.36 3.96 1m98B1 GLN 81 HB2 0.00 0.11 0.26 -0.04 2.15 2.48 1m98B1 GLN 81 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.92 1m98B1 GLN 81 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 1m98B1 GLN 81 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 1m98B1 GLN 81 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1m98B1 GLN 81 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1m98B1 ALA 82 H 0.02 0.75 -0.21 -0.55 8.40 8.41 1m98B1 ALA 82 HA 0.01 -0.06 0.42 -0.75 4.34 3.96 1m98B1 ALA 82 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1m98B1 MET 83 H 0.06 0.59 -0.06 -0.55 8.47 8.51 1m98B1 MET 83 HA 0.22 0.02 0.60 -0.75 4.52 4.61 1m98B1 MET 83 HB2 0.10 0.11 0.19 -0.04 2.15 2.50 1m98B1 MET 83 HB3 0.26 -0.05 0.02 -0.04 2.03 2.23 1m98B1 MET 83 HG2 0.22 -0.04 0.02 -0.04 2.63 2.79 1m98B1 MET 83 HG3 0.07 0.08 0.06 -0.04 2.56 2.73 1m98B1 MET 83 HE3 0.02 0.05 -0.13 -0.04 2.10 2.00 1m98B1 CYS 84 H 0.04 0.64 -0.12 -0.55 8.50 8.51 1m98B1 CYS 84 HA 0.03 0.01 0.34 -0.75 4.58 4.21 1m98B1 CYS 84 HB2 0.01 0.08 0.12 -0.04 2.97 3.14 1m98B1 CYS 84 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.86 1m98B1 ASP 85 H 0.03 0.63 -0.11 -0.55 8.40 8.41 1m98B1 ASP 85 HA 0.02 0.01 0.35 -0.75 4.63 4.25 1m98B1 ASP 85 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 1m98B1 ASP 85 HB3 0.01 -0.06 -0.06 -0.04 2.70 2.55 1m98B1 LEU 86 H 0.04 0.47 -0.25 -0.55 8.37 8.09 1m98B1 LEU 86 HA -0.06 -0.05 0.41 -0.75 4.35 3.89 1m98B1 LEU 86 HB2 0.19 0.20 0.25 -0.04 1.64 2.24 1m98B1 LEU 86 HB3 0.08 0.03 0.03 -0.04 1.64 1.74 1m98B1 LEU 86 HG -0.02 0.13 0.07 -0.04 1.64 1.78 1m98B1 LEU 86 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1m98B1 LEU 86 HD23 -0.48 -0.02 -0.02 -0.04 0.89 0.33 1m98B1 ALA 87 H 0.10 0.48 -0.02 -0.55 8.40 8.41 1m98B1 ALA 87 HA 0.06 0.11 0.45 -0.75 4.34 4.20 1m98B1 ALA 87 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1m98B1 ASN 88 H 0.03 0.49 -0.28 -0.55 8.53 8.22 1m98B1 ASN 88 HA 0.01 0.11 0.61 -0.75 4.76 4.73 1m98B1 ASN 88 HB2 0.02 0.12 0.13 -0.04 2.88 3.11 1m98B1 ASN 88 HB3 0.02 -0.09 0.05 -0.04 2.79 2.73 1m98B1 ASN 88 HD21 -0.01 -0.19 0.04 -0.04 7.03 6.83 1m98B1 ASN 88 HD22 0.00 0.04 -0.09 -0.04 7.74 7.65 1m98B1 ARG 89 H 0.03 0.32 -0.49 -0.55 8.46 7.76 1m98B1 ARG 89 HA 0.05 0.05 0.11 -0.75 4.34 3.79 1m98B1 ARG 89 HB2 0.01 0.01 0.03 -0.04 1.90 1.90 1m98B1 ARG 89 HB3 -0.00 -0.04 0.16 -0.04 1.80 1.87 1m98B1 ARG 89 HG2 0.04 0.06 0.01 -0.04 1.67 1.73 1m98B1 ARG 89 HG3 0.03 0.00 -0.24 -0.04 1.67 1.42 1m98B1 ARG 89 HD2 0.04 0.11 0.09 -0.04 3.22 3.42 1m98B1 ARG 89 HD3 0.01 -0.22 0.01 -0.04 3.22 2.98 1m98B1 THR 90 H 0.06 0.28 -0.18 -0.55 8.28 7.89 1m98B1 THR 90 HA 0.12 0.17 0.65 -0.75 4.39 4.57 1m98B1 THR 90 HB 0.04 -0.06 0.06 -0.04 4.32 4.32 1m98B1 THR 90 HG23 0.03 0.02 -0.12 -0.04 1.22 1.10 1m98B1 ASP 91 H 0.08 0.14 0.14 -0.55 8.40 8.20 1m98B1 ASP 91 HA -0.38 0.10 0.62 -0.75 4.63 4.21 1m98B1 ASP 91 HB2 -0.06 0.06 0.13 -0.04 2.71 2.81 1m98B1 ASP 91 HB3 -0.11 -0.04 0.20 -0.04 2.70 2.71 1m98B1 THR 92 H -0.18 0.33 0.26 -0.55 8.28 8.15 1m98B1 THR 92 HA -0.11 0.22 0.66 -0.75 4.39 4.41 1m98B1 THR 92 HB -0.05 0.03 0.12 -0.04 4.32 4.38 1m98B1 THR 92 HG23 -0.03 0.07 -0.43 -0.04 1.22 0.79 1m98B1 PRO 93 HA -0.10 0.14 0.50 -0.51 4.44 4.46 1m98B1 PRO 93 HB2 -0.05 0.01 0.07 -0.04 2.28 2.28 1m98B1 PRO 93 HB3 -0.05 0.08 0.09 -0.04 2.02 2.10 1m98B1 PRO 93 HG2 -0.04 0.07 0.10 -0.04 2.03 2.11 1m98B1 PRO 93 HG3 -0.06 0.09 0.09 -0.04 2.03 2.10 1m98B1 PRO 93 HD2 -0.06 0.09 0.22 -0.04 3.68 3.90 1m98B1 PRO 93 HD3 -0.08 0.20 0.20 -0.04 3.65 3.93 1m98B1 ILE 94 H -0.06 0.15 -0.08 -0.55 8.25 7.70 1m98B1 ILE 94 HA -0.13 0.10 0.54 -0.75 4.18 3.94 1m98B1 ILE 94 HB -0.05 -0.01 0.08 -0.04 1.89 1.86 1m98B1 ILE 94 HG12 -0.02 0.03 0.04 -0.04 1.49 1.50 1m98B1 ILE 94 HG13 -0.03 -0.08 0.03 -0.04 1.21 1.10 1m98B1 ILE 94 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.70 1m98B1 ILE 94 HD13 0.02 0.02 -0.00 -0.04 0.88 0.88 1m98B1 CYS 95 H -0.08 0.04 -0.27 -0.55 8.50 7.64 1m98B1 CYS 95 HA -0.09 0.10 0.42 -0.75 4.58 4.26 1m98B1 CYS 95 HB2 -0.03 -0.14 0.17 -0.04 2.97 2.93 1m98B1 CYS 95 HB3 0.11 0.01 0.04 -0.04 2.97 3.08 1m98B1 ARG 96 H -0.10 0.41 -0.16 -0.55 8.46 8.06 1m98B1 ARG 96 HA 0.10 0.13 0.64 -0.75 4.34 4.46 1m98B1 ARG 96 HB2 -0.11 0.02 0.18 -0.04 1.90 1.95 1m98B1 ARG 96 HB3 -0.03 0.03 0.02 -0.04 1.80 1.77 1m98B1 ARG 96 HG2 -0.16 0.08 0.02 -0.04 1.67 1.58 1m98B1 ARG 96 HG3 -0.40 -0.05 0.04 -0.04 1.67 1.21 1m98B1 ARG 96 HD2 -0.21 -0.09 -0.10 -0.04 3.22 2.78 1m98B1 ARG 96 HD3 -0.13 0.05 0.00 -0.04 3.22 3.09 1m98B1 THR 97 H -0.17 0.55 -0.01 -0.55 8.28 8.11 1m98B1 THR 97 HA -0.22 0.04 0.49 -0.75 4.39 3.94 1m98B1 THR 97 HB -0.34 0.05 0.21 -0.04 4.32 4.20 1m98B1 THR 97 HG23 -0.18 -0.02 -0.02 -0.04 1.22 0.96 1m98B1 TYR 98 H -0.44 0.50 -0.15 -0.55 8.29 7.64 1m98B1 TYR 98 HA -2.01 -0.02 0.41 -0.75 4.56 2.18 1m98B1 TYR 98 HB2 -0.69 -0.05 0.10 -0.04 3.06 2.37 1m98B1 TYR 98 HB3 -0.31 0.05 0.15 -0.04 2.98 2.83 1m98B1 TYR 98 HD2 -0.24 0.02 -0.23 -0.04 7.15 6.66 1m98B1 TYR 98 HE2 0.25 0.13 -0.12 -0.04 6.85 7.08 1m98B1 ALA 99 H -0.07 0.28 -0.26 -0.55 8.40 7.79 1m98B1 ALA 99 HA 0.11 0.17 0.40 -0.75 4.34 4.26 1m98B1 ALA 99 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 1m98B1 SER 100 H -0.21 0.27 -0.49 -0.55 8.46 7.48 1m98B1 SER 100 HA 0.12 0.08 0.50 -0.75 4.49 4.44 1m98B1 SER 100 HB2 -0.05 -0.04 0.11 -0.04 3.95 3.94 1m98B1 SER 100 HB3 0.07 -0.00 0.08 -0.04 3.93 4.03 1m98B1 TRP 101 H -0.10 0.44 -0.40 -0.55 7.97 7.37 1m98B1 TRP 101 HA -0.14 0.00 0.56 -0.75 4.62 4.28 1m98B1 TRP 101 HB2 -0.33 0.28 0.10 -0.04 3.23 3.23 1m98B1 TRP 101 HB3 -0.20 -0.15 -0.01 -0.04 3.23 2.83 1m98B1 TRP 101 HD1 -0.08 -0.03 -0.15 -0.04 7.22 6.92 1m98B1 TRP 101 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.08 1m98B1 TRP 101 HE3 -0.53 0.05 -0.11 -0.04 7.59 6.96 1m98B1 TRP 101 HZ2 -0.11 -0.05 0.01 -0.04 7.44 7.25 1m98B1 TRP 101 HZ3 -1.24 -0.01 -0.03 -0.04 7.13 5.81 1m98B1 TRP 101 HH2 -0.62 -0.09 0.00 -0.04 7.19 6.45 1m98B1 SER 102 H -0.03 0.04 0.17 -0.55 8.46 8.10 1m98B1 SER 102 HA -0.00 0.25 0.72 -0.75 4.49 4.71 1m98B1 SER 102 HB2 -0.06 0.05 0.22 -0.04 3.95 4.11 1m98B1 SER 102 HB3 -0.09 0.16 0.26 -0.04 3.93 4.22 1m98B1 PRO 103 HA 0.03 0.16 0.45 -0.51 4.44 4.57 1m98B1 PRO 103 HB2 0.04 -0.00 0.06 -0.04 2.28 2.33 1m98B1 PRO 103 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1m98B1 PRO 103 HG2 -0.01 0.05 0.13 -0.04 2.03 2.15 1m98B1 PRO 103 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 1m98B1 PRO 103 HD2 -0.03 0.11 0.25 -0.04 3.68 3.97 1m98B1 PRO 103 HD3 0.02 0.27 0.20 -0.04 3.65 4.09 1m98B1 ASN 104 H 0.05 0.22 -0.11 -0.55 8.53 8.14 1m98B1 ASN 104 HA 0.27 0.07 0.37 -0.75 4.76 4.72 1m98B1 ASN 104 HB2 0.07 0.03 0.11 -0.04 2.88 3.04 1m98B1 ASN 104 HB3 0.27 -0.02 0.03 -0.04 2.79 3.03 1m98B1 ASN 104 HD21 0.10 0.11 0.04 -0.04 7.03 7.24 1m98B1 ASN 104 HD22 0.03 0.02 0.05 -0.04 7.74 7.81 1m98B1 ILE 105 H -0.05 0.18 -0.32 -0.55 8.25 7.51 1m98B1 ILE 105 HA -0.14 0.04 0.48 -0.75 4.18 3.80 1m98B1 ILE 105 HB -0.16 0.20 0.07 -0.04 1.89 1.96 1m98B1 ILE 105 HG12 -0.24 -0.10 0.04 -0.04 1.49 1.15 1m98B1 ILE 105 HG13 -0.32 -0.07 0.04 -0.04 1.21 0.82 1m98B1 ILE 105 HG23 -1.18 0.01 -0.13 -0.04 0.93 -0.42 1m98B1 ILE 105 HD13 -0.70 0.02 -0.05 -0.04 0.88 0.10 1m98B1 LYS 106 H 0.02 0.71 -0.08 -0.55 8.42 8.52 1m98B1 LYS 106 HA 0.20 -0.00 0.44 -0.75 4.32 4.20 1m98B1 LYS 106 HB2 0.07 0.08 0.06 -0.04 1.87 2.03 1m98B1 LYS 106 HB3 0.21 0.02 -0.10 -0.04 1.79 1.87 1m98B1 LYS 106 HG2 -0.92 -0.05 -0.02 -0.04 1.46 0.43 1m98B1 LYS 106 HG3 -0.05 0.05 -0.18 -0.04 1.46 1.24 1m98B1 LYS 106 HD2 0.04 -0.17 -0.09 -0.04 1.69 1.43 1m98B1 LYS 106 HD3 0.07 0.14 -0.03 -0.04 1.68 1.82 1m98B1 LYS 106 HE2 -0.27 0.05 -0.05 -0.04 2.99 2.67 1m98B1 LYS 106 HE3 -0.03 0.20 -0.06 -0.04 2.99 3.05 1m98B1 LEU 107 H 0.03 0.45 -0.34 -0.55 8.37 7.97 1m98B1 LEU 107 HA 0.05 0.07 0.41 -0.75 4.35 4.12 1m98B1 LEU 107 HB2 -0.41 0.05 0.13 -0.04 1.64 1.37 1m98B1 LEU 107 HB3 -1.07 -0.05 -0.06 -0.04 1.64 0.42 1m98B1 LEU 107 HG -0.15 0.14 -0.03 -0.04 1.64 1.56 1m98B1 LEU 107 HD13 -0.69 -0.03 -0.10 -0.04 0.93 0.06 1m98B1 LEU 107 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.54 1m98B1 GLY 108 H 0.13 0.58 -0.08 -0.55 8.43 8.51 1m98B1 GLY 108 HA2 0.31 0.02 0.41 -0.51 4.01 4.24 1m98B1 GLY 108 HA3 0.22 0.05 0.29 -0.51 4.01 4.06 1m98B1 PHE 109 H 0.17 0.59 -0.29 -0.55 8.34 8.27 1m98B1 PHE 109 HA -0.08 -0.04 0.39 -0.75 4.62 4.14 1m98B1 PHE 109 HB2 -0.15 0.01 0.09 -0.04 3.15 3.06 1m98B1 PHE 109 HB3 0.05 0.23 0.14 -0.04 3.06 3.45 1m98B1 PHE 109 HD2 -0.18 0.05 -0.01 -0.04 7.28 7.10 1m98B1 PHE 109 HE2 -0.30 -0.03 -0.12 -0.04 7.38 6.90 1m98B1 PHE 109 HZ -0.14 -0.03 -0.10 -0.04 7.32 7.01 1m98B1 TRP 110 H 0.32 0.53 -0.20 -0.55 7.97 8.07 1m98B1 TRP 110 HA -0.23 -0.03 0.35 -0.75 4.62 3.95 1m98B1 TRP 110 HB2 0.02 0.15 0.17 -0.04 3.23 3.53 1m98B1 TRP 110 HB3 -0.08 -0.05 0.01 -0.04 3.23 3.07 1m98B1 TRP 110 HD1 0.33 0.16 0.02 -0.04 7.22 7.69 1m98B1 TRP 110 HE1 0.25 0.07 -0.00 -0.04 10.20 10.48 1m98B1 TRP 110 HE3 -0.11 -0.05 0.01 -0.04 7.59 7.39 1m98B1 TRP 110 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.41 1m98B1 TRP 110 HZ3 -0.05 -0.01 -0.05 -0.04 7.13 6.98 1m98B1 TRP 110 HH2 0.00 -0.05 0.03 -0.04 7.19 7.13 1m98B1 TYR 111 H 0.22 0.57 -0.19 -0.55 8.29 8.34 1m98B1 TYR 111 HA -0.03 0.01 0.40 -0.75 4.56 4.19 1m98B1 TYR 111 HB2 0.07 0.03 0.09 -0.04 3.06 3.21 1m98B1 TYR 111 HB3 0.08 0.12 0.16 -0.04 2.98 3.30 1m98B1 TYR 111 HD2 0.13 0.02 -0.07 -0.04 7.15 7.18 1m98B1 TYR 111 HE2 0.09 0.00 -0.06 -0.04 6.85 6.84 1m98B1 GLU 112 H 0.01 0.52 -0.20 -0.55 8.60 8.38 1m98B1 GLU 112 HA -0.35 -0.01 0.44 -0.75 4.29 3.61 1m98B1 GLU 112 HB2 -0.25 0.15 0.16 -0.04 2.09 2.10 1m98B1 GLU 112 HB3 -0.60 -0.07 0.02 -0.04 1.99 1.30 1m98B1 GLU 112 HG2 0.13 0.09 0.05 -0.04 2.34 2.56 1m98B1 GLU 112 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1m98B1 LEU 113 H -0.38 0.54 -0.12 -0.55 8.37 7.87 1m98B1 LEU 113 HA -0.32 -0.02 0.36 -0.75 4.35 3.61 1m98B1 LEU 113 HB2 -0.22 0.13 0.11 -0.04 1.64 1.62 1m98B1 LEU 113 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.44 1m98B1 LEU 113 HG -1.06 0.08 -0.03 -0.04 1.64 0.58 1m98B1 LEU 113 HD13 -1.11 -0.01 -0.07 -0.04 0.93 -0.31 1m98B1 LEU 113 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.64 1m98B1 GLY 114 H -0.11 0.58 -0.33 -0.55 8.43 8.03 1m98B1 GLY 114 HA2 0.19 -0.01 0.48 -0.51 4.01 4.16 1m98B1 GLY 114 HA3 -0.06 0.09 0.31 -0.51 4.01 3.85 1m98B1 ARG 115 H -0.28 0.50 -0.04 -0.55 8.46 8.08 1m98B1 ARG 115 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1m98B1 ARG 115 HB2 -0.21 0.10 0.15 -0.04 1.90 1.90 1m98B1 ARG 115 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 1m98B1 ARG 115 HG2 -0.18 -0.02 0.03 -0.04 1.67 1.45 1m98B1 ARG 115 HG3 -0.64 0.16 0.06 -0.04 1.67 1.21 1m98B1 ARG 115 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1m98B1 ARG 115 HD3 -0.12 -0.01 -0.02 -0.04 3.22 3.03 1m98B1 PHE 116 H -0.07 0.57 -0.21 -0.55 8.34 8.08 1m98B1 PHE 116 HA -0.01 -0.01 0.36 -0.75 4.62 4.21 1m98B1 PHE 116 HB2 -0.04 0.17 0.09 -0.04 3.15 3.33 1m98B1 PHE 116 HB3 -0.03 -0.09 -0.20 -0.04 3.06 2.71 1m98B1 PHE 116 HD2 -0.04 -0.04 -0.10 -0.04 7.28 7.06 1m98B1 PHE 116 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 1m98B1 PHE 116 HZ 0.01 -0.05 -0.10 -0.04 7.32 7.15 1m98B1 MET 117 H 0.15 0.64 -0.23 -0.55 8.47 8.48 1m98B1 MET 117 HA 0.01 0.21 0.44 -0.75 4.52 4.43 1m98B1 MET 117 HB2 0.19 0.15 0.23 -0.04 2.15 2.68 1m98B1 MET 117 HB3 -0.17 -0.11 0.02 -0.04 2.03 1.73 1m98B1 MET 117 HG2 -0.10 0.06 -0.28 -0.04 2.63 2.26 1m98B1 MET 117 HG3 0.05 -0.02 -0.09 -0.04 2.56 2.45 1m98B1 MET 117 HE3 -0.25 -0.02 -0.07 -0.04 2.10 1.72 1m98B1 ASP 118 H 0.18 0.59 -0.09 -0.55 8.40 8.54 1m98B1 ASP 118 HA 0.19 -0.02 0.34 -0.75 4.63 4.38 1m98B1 ASP 118 HB2 0.12 0.15 0.22 -0.04 2.71 3.16 1m98B1 ASP 118 HB3 0.11 -0.06 -0.09 -0.04 2.70 2.62 1m98B1 GLN 119 H 0.11 0.37 -0.34 -0.55 8.47 8.07 1m98B1 GLN 119 HA 0.06 0.09 0.65 -0.75 4.36 4.40 1m98B1 GLN 119 HB2 0.11 -0.02 0.14 -0.04 2.15 2.33 1m98B1 GLN 119 HB3 0.05 -0.07 0.10 -0.04 2.02 2.06 1m98B1 GLN 119 HG2 0.07 -0.04 -0.02 -0.04 2.40 2.37 1m98B1 GLN 119 HG3 0.09 0.16 -0.02 -0.04 2.39 2.59 1m98B1 GLN 119 HE21 0.08 -0.05 -0.04 -0.04 6.97 6.93 1m98B1 GLN 119 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 1m98B1 GLY 120 H 0.04 0.43 -0.35 -0.55 8.43 8.01 1m98B1 GLY 120 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 1m98B1 GLY 120 HA3 0.00 0.03 0.59 -0.51 4.01 4.12 1m98B1 LEU 121 H 0.01 0.37 -0.09 -0.55 8.37 8.11 1m98B1 LEU 121 HA -0.10 0.11 0.59 -0.75 4.35 4.20 1m98B1 LEU 121 HB2 -0.30 -0.08 -0.01 -0.04 1.64 1.22 1m98B1 LEU 121 HB3 -0.40 0.01 0.05 -0.04 1.64 1.25 1m98B1 LEU 121 HG -0.05 0.01 -0.06 -0.04 1.64 1.50 1m98B1 LEU 121 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 1m98B1 LEU 121 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.69 1m98B1 VAL 122 H 0.02 0.34 -0.26 -0.55 8.24 7.79 1m98B1 VAL 122 HA -0.02 0.19 0.76 -0.75 4.13 4.31 1m98B1 VAL 122 HB 0.12 -0.04 -0.26 -0.04 2.12 1.90 1m98B1 VAL 122 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1m98B1 VAL 122 HG23 0.09 -0.00 -0.31 -0.04 0.95 0.70 1m98B1 ALA 123 H -0.02 0.07 0.03 -0.55 8.40 7.93 1m98B1 ALA 123 HA -0.05 0.09 0.29 -0.75 4.34 3.91 1m98B1 ALA 123 HB3 -0.04 -0.03 0.09 -0.04 1.41 1.39 1m98B1 PRO 124 HA -0.32 0.09 0.42 -0.51 4.44 4.12 1m98B1 PRO 124 HB2 -0.17 -0.04 -0.13 -0.04 2.28 1.90 1m98B1 PRO 124 HB3 -0.25 0.05 0.09 -0.04 2.02 1.87 1m98B1 PRO 124 HG2 -0.07 -0.03 0.06 -0.04 2.03 1.95 1m98B1 PRO 124 HG3 -0.09 0.25 0.15 -0.04 2.03 2.31 1m98B1 PRO 124 HD2 -0.08 -0.01 0.12 -0.04 3.68 3.67 1m98B1 PRO 124 HD3 -0.06 0.15 0.12 -0.04 3.65 3.82 1m98B1 ILE 125 H -0.72 0.13 0.09 -0.55 8.25 7.20 1m98B1 ILE 125 HA -0.32 0.09 0.57 -0.75 4.18 3.76 1m98B1 ILE 125 HB -1.03 -0.01 0.12 -0.04 1.89 0.93 1m98B1 ILE 125 HG12 -0.71 0.01 -0.01 -0.04 1.49 0.74 1m98B1 ILE 125 HG13 -0.57 0.00 -0.01 -0.04 1.21 0.58 1m98B1 ILE 125 HG23 -0.33 0.02 -0.11 -0.04 0.93 0.47 1m98B1 ILE 125 HD13 -0.29 0.00 -0.10 -0.04 0.88 0.45 1m98B1 PRO 126 HA -0.03 -0.02 0.21 -0.51 4.44 4.09 1m98B1 PRO 126 HB2 0.15 -0.02 -0.16 -0.04 2.28 2.21 1m98B1 PRO 126 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.99 1m98B1 PRO 126 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 1m98B1 PRO 126 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 1m98B1 PRO 126 HD2 -0.20 0.03 0.12 -0.04 3.68 3.59 1m98B1 PRO 126 HD3 -0.16 0.29 0.27 -0.04 3.65 4.01 1m98B1 GLU 127 H 0.01 0.10 0.12 -0.55 8.60 8.28 1m98B1 GLU 127 HA 0.08 0.16 0.49 -0.75 4.29 4.25 1m98B1 GLU 127 HB2 0.04 0.07 0.12 -0.04 2.09 2.27 1m98B1 GLU 127 HB3 0.03 -0.06 0.16 -0.04 1.99 2.07 1m98B1 GLU 127 HG2 0.06 0.02 -0.38 -0.04 2.34 2.00 1m98B1 GLU 127 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 1m98B1 GLY 128 H 0.05 0.05 -0.24 -0.55 8.43 7.74 1m98B1 GLY 128 HA2 0.05 0.21 0.70 -0.51 4.01 4.46 1m98B1 GLY 128 HA3 0.03 -0.03 0.32 -0.51 4.01 3.82 1m98B1 TYR 129 H 0.19 0.52 -0.58 -0.55 8.29 7.87 1m98B1 TYR 129 HA 0.04 0.08 0.86 -0.75 4.56 4.78 1m98B1 TYR 129 HB2 0.03 0.02 -0.08 -0.04 3.06 3.00 1m98B1 TYR 129 HB3 0.14 0.06 -0.03 -0.04 2.98 3.11 1m98B1 TYR 129 HD2 0.12 -0.00 -0.23 -0.04 7.15 7.00 1m98B1 TYR 129 HE2 0.05 -0.09 -0.15 -0.04 6.85 6.62 1m98B1 LYS 130 H -0.74 0.18 0.06 -0.55 8.42 7.36 1m98B1 LYS 130 HA -0.13 0.20 0.94 -0.75 4.32 4.57 1m98B1 LYS 130 HB2 -0.23 -0.05 0.05 -0.04 1.87 1.60 1m98B1 LYS 130 HB3 -0.13 0.06 -0.03 -0.04 1.79 1.65 1m98B1 LYS 130 HG2 -0.08 0.07 -0.19 -0.04 1.46 1.23 1m98B1 LYS 130 HG3 -0.12 -0.01 -0.26 -0.04 1.46 1.03 1m98B1 LYS 130 HD2 -0.08 -0.03 -0.05 -0.04 1.69 1.49 1m98B1 LYS 130 HD3 -0.07 0.00 -0.05 -0.04 1.68 1.53 1m98B1 LYS 130 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 1m98B1 LYS 130 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.84 1m98B1 LEU 131 H -0.01 0.18 0.09 -0.55 8.37 8.08 1m98B1 LEU 131 HA 0.16 0.00 0.50 -0.75 4.35 4.26 1m98B1 LEU 131 HB2 0.04 0.02 0.07 -0.04 1.64 1.73 1m98B1 LEU 131 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.62 1m98B1 LEU 131 HG 0.34 0.05 -0.05 -0.04 1.64 1.94 1m98B1 LEU 131 HD13 0.19 0.02 -0.12 -0.04 0.93 0.98 1m98B1 LEU 131 HD23 0.35 -0.02 -0.07 -0.04 0.89 1.11 1m98B1 SER 132 H 0.06 0.06 0.18 -0.55 8.46 8.22 1m98B1 SER 132 HA -0.02 0.16 0.54 -0.75 4.49 4.42 1m98B1 SER 132 HB2 0.00 0.04 0.18 -0.04 3.95 4.13 1m98B1 SER 132 HB3 0.02 0.10 0.19 -0.04 3.93 4.20 1m98B1 ALA 133 H -0.01 0.20 0.17 -0.55 8.40 8.21 1m98B1 ALA 133 HA -0.00 0.14 0.45 -0.75 4.34 4.17 1m98B1 ALA 133 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 1m98B1 ASN 134 H 0.00 0.07 -0.18 -0.55 8.53 7.88 1m98B1 ASN 134 HA 0.01 0.12 0.23 -0.75 4.76 4.37 1m98B1 ASN 134 HB2 0.00 -0.06 0.04 -0.04 2.88 2.82 1m98B1 ASN 134 HB3 0.00 0.12 -0.12 -0.04 2.79 2.75 1m98B1 ASN 134 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 1m98B1 ASN 134 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1m98B1 ALA 135 H 0.02 -0.02 -0.34 -0.55 8.40 7.52 1m98B1 ALA 135 HA 0.05 0.13 0.37 -0.75 4.34 4.13 1m98B1 ALA 135 HB3 0.07 0.02 0.04 -0.04 1.41 1.51 1m98B1 ASN 136 H 0.03 0.40 -0.46 -0.55 8.53 7.95 1m98B1 ASN 136 HA 0.03 0.03 0.27 -0.75 4.76 4.34 1m98B1 ASN 136 HB2 0.00 0.07 0.15 -0.04 2.88 3.06 1m98B1 ASN 136 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.71 1m98B1 ASN 136 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.89 1m98B1 ASN 136 HD22 -0.01 -0.04 -0.17 -0.04 7.74 7.47 1m98B1 ALA 137 H 0.01 0.53 -0.10 -0.55 8.40 8.30 1m98B1 ALA 137 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1m98B1 ALA 137 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1m98B1 ILE 138 H 0.03 0.36 -0.45 -0.55 8.25 7.64 1m98B1 ILE 138 HA 0.03 0.03 0.51 -0.75 4.18 3.99 1m98B1 ILE 138 HB 0.07 0.10 0.14 -0.04 1.89 2.16 1m98B1 ILE 138 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.46 1m98B1 ILE 138 HG13 0.03 0.05 -0.03 -0.04 1.21 1.22 1m98B1 ILE 138 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 1m98B1 ILE 138 HD13 0.06 -0.03 -0.29 -0.04 0.88 0.58 1m98B1 LEU 139 H 0.05 0.53 -0.09 -0.55 8.37 8.31 1m98B1 LEU 139 HA 0.06 0.02 0.41 -0.75 4.35 4.08 1m98B1 LEU 139 HB2 0.10 -0.01 0.11 -0.04 1.64 1.80 1m98B1 LEU 139 HB3 0.05 0.09 0.18 -0.04 1.64 1.92 1m98B1 LEU 139 HG 0.04 0.00 -0.16 -0.04 1.64 1.48 1m98B1 LEU 139 HD13 0.10 0.01 0.00 -0.04 0.93 1.00 1m98B1 LEU 139 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 1m98B1 VAL 140 H 0.02 0.50 -0.18 -0.55 8.24 8.03 1m98B1 VAL 140 HA 0.00 0.02 0.40 -0.75 4.13 3.81 1m98B1 VAL 140 HB 0.01 0.10 0.13 -0.04 2.12 2.32 1m98B1 VAL 140 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 1m98B1 VAL 140 HG23 -0.00 0.03 0.01 -0.04 0.95 0.96 1m98B1 THR 141 H 0.01 0.49 -0.19 -0.55 8.28 8.04 1m98B1 THR 141 HA -0.00 -0.02 0.30 -0.75 4.39 3.92 1m98B1 THR 141 HB 0.01 0.14 0.17 -0.04 4.32 4.60 1m98B1 THR 141 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.06 1m98B1 ILE 142 H 0.01 0.47 -0.32 -0.55 8.25 7.86 1m98B1 ILE 142 HA -0.02 -0.04 0.31 -0.75 4.18 3.67 1m98B1 ILE 142 HB 0.01 0.11 0.17 -0.04 1.89 2.14 1m98B1 ILE 142 HG12 -0.03 -0.06 -0.01 -0.04 1.49 1.35 1m98B1 ILE 142 HG13 0.01 0.11 0.03 -0.04 1.21 1.32 1m98B1 ILE 142 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1m98B1 ILE 142 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 1m98B1 GLN 143 H 0.00 0.52 -0.06 -0.55 8.47 8.39 1m98B1 GLN 143 HA -0.02 0.02 0.43 -0.75 4.36 4.04 1m98B1 GLN 143 HB2 -0.00 0.06 0.14 -0.04 2.15 2.31 1m98B1 GLN 143 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 1m98B1 GLN 143 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.37 1m98B1 GLN 143 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 1m98B1 GLN 143 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.83 1m98B1 GLN 143 HE22 0.03 0.00 -0.08 -0.04 7.69 7.60 1m98B1 GLY 144 H -0.01 0.36 -0.61 -0.55 8.43 7.63 1m98B1 GLY 144 HA2 -0.01 0.09 0.81 -0.51 4.01 4.39 1m98B1 GLY 144 HA3 -0.01 -0.10 0.29 -0.51 4.01 3.68 1m98B1 ILE 145 H -0.02 0.39 -0.05 -0.55 8.25 8.03 1m98B1 ILE 145 HA -0.01 0.09 0.95 -0.75 4.18 4.45 1m98B1 ILE 145 HB -0.02 -0.17 0.11 -0.04 1.89 1.77 1m98B1 ILE 145 HG12 -0.03 0.33 0.14 -0.04 1.49 1.89 1m98B1 ILE 145 HG13 -0.03 0.04 -0.32 -0.04 1.21 0.86 1m98B1 ILE 145 HG23 -0.02 0.06 -0.04 -0.04 0.93 0.90 1m98B1 ILE 145 HD13 -0.04 -0.04 -0.17 -0.04 0.88 0.59 1m98B1 ASP 146 H -0.02 0.05 0.18 -0.55 8.40 8.06 1m98B1 ASP 146 HA -0.03 0.26 0.37 -0.75 4.63 4.48 1m98B1 ASP 146 HB2 -0.02 0.04 0.22 -0.04 2.71 2.91 1m98B1 ASP 146 HB3 -0.01 0.06 0.17 -0.04 2.70 2.88 1m98B1 PRO 147 HA -0.09 0.15 0.48 -0.51 4.44 4.47 1m98B1 PRO 147 HB2 -0.10 0.01 -0.01 -0.04 2.28 2.14 1m98B1 PRO 147 HB3 -0.10 0.15 0.12 -0.04 2.02 2.14 1m98B1 PRO 147 HG2 -0.04 -0.02 0.15 -0.04 2.03 2.08 1m98B1 PRO 147 HG3 -0.05 0.15 0.13 -0.04 2.03 2.21 1m98B1 PRO 147 HD2 -0.03 0.04 0.28 -0.04 3.68 3.93 1m98B1 PRO 147 HD3 -0.04 0.27 0.21 -0.04 3.65 4.05 1m98B1 GLY 148 H -0.05 0.18 -0.08 -0.55 8.43 7.94 1m98B1 GLY 148 HA2 -0.05 0.09 0.44 -0.51 4.01 3.98 1m98B1 GLY 148 HA3 -0.02 0.02 0.30 -0.51 4.01 3.80 1m98B1 GLN 149 H -0.02 0.10 -0.36 -0.55 8.47 7.64 1m98B1 GLN 149 HA 0.02 0.03 0.28 -0.75 4.36 3.93 1m98B1 GLN 149 HB2 -0.02 0.11 0.08 -0.04 2.15 2.28 1m98B1 GLN 149 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1m98B1 GLN 149 HG2 0.04 0.01 0.02 -0.04 2.40 2.43 1m98B1 GLN 149 HG3 0.01 -0.10 0.03 -0.04 2.39 2.29 1m98B1 GLN 149 HE21 0.01 0.31 0.23 -0.04 6.97 7.48 1m98B1 GLN 149 HE22 0.02 0.17 0.09 -0.04 7.69 7.93 1m98B1 GLN 150 H -0.05 0.42 -0.20 -0.55 8.47 8.09 1m98B1 GLN 150 HA -0.05 0.05 0.46 -0.75 4.36 4.06 1m98B1 GLN 150 HB2 -0.10 0.05 0.14 -0.04 2.15 2.20 1m98B1 GLN 150 HB3 -0.07 -0.04 -0.09 -0.04 2.02 1.77 1m98B1 GLN 150 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.30 1m98B1 GLN 150 HG3 -0.05 0.19 -0.22 -0.04 2.39 2.27 1m98B1 GLN 150 HE21 -0.04 -0.08 -0.02 -0.04 6.97 6.79 1m98B1 GLN 150 HE22 -0.03 0.49 0.08 -0.04 7.69 8.18 1m98B1 ILE 151 H -0.10 0.61 -0.03 -0.55 8.25 8.17 1m98B1 ILE 151 HA -0.05 0.07 0.47 -0.75 4.18 3.91 1m98B1 ILE 151 HB 0.03 -0.05 0.03 -0.04 1.89 1.86 1m98B1 ILE 151 HG12 -0.12 0.19 0.14 -0.04 1.49 1.65 1m98B1 ILE 151 HG13 -0.01 0.03 -0.12 -0.04 1.21 1.07 1m98B1 ILE 151 HG23 -0.61 0.03 -0.02 -0.04 0.93 0.29 1m98B1 ILE 151 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1m98B1 THR 152 H -0.02 0.31 -0.45 -0.55 8.28 7.57 1m98B1 THR 152 HA 0.03 0.03 0.37 -0.75 4.39 4.07 1m98B1 THR 152 HB 0.03 0.13 0.08 -0.04 4.32 4.53 1m98B1 THR 152 HG23 0.15 -0.02 -0.06 -0.04 1.22 1.25 1m98B1 VAL 153 H -0.05 0.39 -0.19 -0.55 8.24 7.85 1m98B1 VAL 153 HA -0.10 0.01 0.37 -0.75 4.13 3.65 1m98B1 VAL 153 HB -0.08 0.17 0.19 -0.04 2.12 2.36 1m98B1 VAL 153 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.56 1m98B1 VAL 153 HG23 -0.09 0.03 0.06 -0.04 0.95 0.91 1m98B1 LEU 154 H -0.07 0.48 -0.15 -0.55 8.37 8.08 1m98B1 LEU 154 HA -0.17 0.03 0.42 -0.75 4.35 3.88 1m98B1 LEU 154 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 1m98B1 LEU 154 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.53 1m98B1 LEU 154 HG -0.05 -0.02 0.01 -0.04 1.64 1.54 1m98B1 LEU 154 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.77 1m98B1 LEU 154 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 1m98B1 ARG 155 H -0.04 0.51 -0.25 -0.55 8.46 8.12 1m98B1 ARG 155 HA -0.07 -0.00 0.32 -0.75 4.34 3.84 1m98B1 ARG 155 HB2 -0.04 0.00 0.09 -0.04 1.90 1.91 1m98B1 ARG 155 HB3 -0.00 0.08 0.18 -0.04 1.80 2.02 1m98B1 ARG 155 HG2 0.01 0.01 -0.26 -0.04 1.67 1.38 1m98B1 ARG 155 HG3 -0.05 -0.05 -0.03 -0.04 1.67 1.50 1m98B1 ARG 155 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.15 1m98B1 ARG 155 HD3 0.05 0.02 -0.04 -0.04 3.22 3.20 1m98B1 ASN 156 H -0.03 0.79 0.00 -0.55 8.53 8.74 1m98B1 ASN 156 HA 0.01 -0.01 0.40 -0.75 4.76 4.40 1m98B1 ASN 156 HB2 -0.06 0.05 0.07 -0.04 2.88 2.90 1m98B1 ASN 156 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1m98B1 ASN 156 HD21 0.16 -0.02 -0.07 -0.04 7.03 7.07 1m98B1 ASN 156 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.58 1m98B1 CYS 157 H -0.15 0.48 -0.45 -0.55 8.50 7.83 1m98B1 CYS 157 HA -0.12 0.04 0.30 -0.75 4.58 4.05 1m98B1 CYS 157 HB2 -0.34 0.11 0.12 -0.04 2.97 2.82 1m98B1 CYS 157 HB3 -0.40 -0.05 -0.03 -0.04 2.97 2.44 1m98B1 VAL 158 H -0.07 0.49 -0.10 -0.55 8.24 8.00 1m98B1 VAL 158 HA 0.03 0.01 0.47 -0.75 4.13 3.88 1m98B1 VAL 158 HB 0.01 0.08 0.16 -0.04 2.12 2.33 1m98B1 VAL 158 HG13 0.38 -0.03 -0.28 -0.04 0.97 0.99 1m98B1 VAL 158 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.73 1m98B1 VAL 159 H 0.06 0.57 -0.07 -0.55 8.24 8.25 1m98B1 VAL 159 HA 0.15 0.02 0.38 -0.75 4.13 3.93 1m98B1 VAL 159 HB 0.06 0.08 0.12 -0.04 2.12 2.34 1m98B1 VAL 159 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.90 1m98B1 VAL 159 HG23 0.05 -0.02 0.02 -0.04 0.95 0.96 1m98B1 ASP 160 H 0.09 0.27 -0.43 -0.55 8.40 7.79 1m98B1 ASP 160 HA 0.09 0.01 0.38 -0.75 4.63 4.36 1m98B1 ASP 160 HB2 0.05 0.15 0.14 -0.04 2.71 3.01 1m98B1 ASP 160 HB3 0.08 0.09 0.01 -0.04 2.70 2.85 1m98B1 MET 161 H 0.26 0.20 -0.60 -0.55 8.47 7.78 1m98B1 MET 161 HA 0.09 0.17 0.70 -0.75 4.52 4.73 1m98B1 MET 161 HB2 0.28 0.13 0.04 -0.04 2.15 2.55 1m98B1 MET 161 HB3 -0.04 -0.20 -0.03 -0.04 2.03 1.72 1m98B1 MET 161 HG2 0.09 0.01 -0.04 -0.04 2.63 2.65 1m98B1 MET 161 HG3 0.11 0.28 0.01 -0.04 2.56 2.92 1m98B1 MET 161 HE3 -0.17 0.00 -0.11 -0.04 2.10 1.78 1m98B1 GLY 162 H -0.04 0.44 0.26 -0.55 8.43 8.55 1m98B1 GLY 162 HA2 -0.06 -0.21 0.40 -0.51 4.01 3.63 1m98B1 GLY 162 HA3 0.20 0.15 0.38 -0.51 4.01 4.23 1m98B1 PHE 163 H 0.17 0.21 0.10 -0.55 8.34 8.27 1m98B1 PHE 163 HA -0.01 0.09 0.19 -0.75 4.62 4.14 1m98B1 PHE 163 HB2 -0.03 -0.18 -0.14 -0.04 3.15 2.76 1m98B1 PHE 163 HB3 -0.03 0.02 -0.13 -0.04 3.06 2.89 1m98B1 PHE 163 HD2 -0.03 0.02 -0.27 -0.04 7.28 6.96 1m98B1 PHE 163 HE2 -0.03 0.02 0.03 -0.04 7.38 7.36 1m98B1 PHE 163 HZ -0.02 -0.04 0.03 -0.04 7.32 7.25 1m98B1 ASP 164 H -0.69 0.10 0.15 -0.55 8.40 7.40 1m98B1 ASP 164 HA -0.17 0.15 0.49 -0.75 4.63 4.35 1m98B1 ASP 164 HB2 -0.19 0.11 0.14 -0.04 2.71 2.73 1m98B1 ASP 164 HB3 -0.46 -0.01 0.23 -0.04 2.70 2.42 1m98B1 THR 165 H -0.11 0.23 0.13 -0.55 8.28 8.00 1m98B1 THR 165 HA -0.16 0.10 0.20 -0.75 4.39 3.78 1m98B1 THR 165 HB -0.08 -0.06 0.07 -0.04 4.32 4.20 1m98B1 THR 165 HG23 -0.31 -0.04 0.03 -0.04 1.22 0.86 1m98B1 SER 166 H -0.25 0.19 -0.87 -0.55 8.46 6.98 1m98B1 SER 166 HA -0.13 0.02 0.65 -0.75 4.49 4.29 1m98B1 SER 166 HB2 -0.10 -0.01 0.00 -0.04 3.95 3.80 1m98B1 SER 166 HB3 -0.14 0.05 0.02 -0.04 3.93 3.82 1m98B1 LYS 167 H -0.10 0.08 0.05 -0.55 8.42 7.90 1m98B1 LYS 167 HA -0.06 -0.12 0.35 -0.75 4.32 3.74 1m98B1 LYS 167 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.85 1m98B1 LYS 167 HB3 -0.03 -0.03 -0.15 -0.04 1.79 1.54 1m98B1 LYS 167 HG2 0.03 0.12 0.07 -0.04 1.46 1.64 1m98B1 LYS 167 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.35 1m98B1 LYS 167 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1m98B1 LYS 167 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1m98B1 LYS 167 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1m98B1 LYS 167 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1m98B1 LEU 168 H -0.12 0.02 -0.10 -0.55 8.37 7.62 1m98B1 LEU 168 HA 0.08 0.25 0.39 -0.75 4.35 4.32 1m98B1 LEU 168 HB2 -0.05 -0.01 -0.26 -0.04 1.64 1.28 1m98B1 LEU 168 HB3 -0.35 0.16 -0.12 -0.04 1.64 1.28 1m98B1 LEU 168 HG -0.10 -0.36 0.04 -0.04 1.64 1.18 1m98B1 LEU 168 HD13 -0.06 -0.00 -0.21 -0.04 0.93 0.62 1m98B1 LEU 168 HD23 -0.44 0.02 -0.03 -0.04 0.89 0.40 1m98B1 GLY 169 H -0.01 -0.01 -0.17 -0.55 8.43 7.70 1m98B1 GLY 169 HA2 0.02 -0.00 0.28 -0.51 4.01 3.79 1m98B1 GLY 169 HA3 0.03 0.22 0.70 -0.51 4.01 4.45 1m98B1 SER 170 H 0.06 0.47 -0.54 -0.55 8.46 7.90 1m98B1 SER 170 HA 0.08 0.07 0.48 -0.75 4.49 4.36 1m98B1 SER 170 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.94 1m98B1 SER 170 HB3 0.04 0.03 -0.19 -0.04 3.93 3.77 1m98B1 TYR 171 H 0.27 0.21 -0.10 -0.55 8.29 8.12 1m98B1 TYR 171 HA 0.02 0.23 0.78 -0.75 4.56 4.84 1m98B1 TYR 171 HB2 0.01 0.14 0.02 -0.04 3.06 3.19 1m98B1 TYR 171 HB3 0.02 -0.11 -0.24 -0.04 2.98 2.61 1m98B1 TYR 171 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 1m98B1 TYR 171 HE2 0.01 0.06 0.02 -0.04 6.85 6.90 1m98B1 GLN 172 H 0.06 0.18 -0.13 -0.55 8.47 8.03 1m98B1 GLN 172 HA -0.02 0.04 0.58 -0.75 4.36 4.21 1m98B1 GLN 172 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1m98B1 GLN 172 HB3 0.03 0.01 0.13 -0.04 2.02 2.16 1m98B1 GLN 172 HG2 0.02 0.07 -0.32 -0.04 2.40 2.13 1m98B1 GLN 172 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.31 1m98B1 GLN 172 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 1m98B1 GLN 172 HE22 0.04 0.03 -0.04 -0.04 7.69 7.68 1m98B1 ARG 173 H -0.24 0.15 -0.03 -0.55 8.46 7.79 1m98B1 ARG 173 HA -0.50 0.17 0.50 -0.75 4.34 3.76 1m98B1 ARG 173 HB2 -0.49 -0.02 0.12 -0.04 1.90 1.47 1m98B1 ARG 173 HB3 -0.19 -0.09 0.16 -0.04 1.80 1.64 1m98B1 ARG 173 HG2 -0.16 -0.10 -0.01 -0.04 1.67 1.36 1m98B1 ARG 173 HG3 -0.16 0.03 -0.14 -0.04 1.67 1.36 1m98B1 ARG 173 HD2 -0.29 0.31 0.01 -0.04 3.22 3.21 1m98B1 ARG 173 HD3 -0.82 -0.08 0.01 -0.04 3.22 2.29 1m98B1 VAL 174 H -0.04 0.49 0.34 -0.55 8.24 8.49 1m98B1 VAL 174 HA -0.01 -0.01 0.48 -0.75 4.13 3.84 1m98B1 VAL 174 HB 0.29 0.05 0.02 -0.04 2.12 2.45 1m98B1 VAL 174 HG13 -0.04 -0.04 -0.09 -0.04 0.97 0.76 1m98B1 VAL 174 HG23 0.21 0.04 0.02 -0.04 0.95 1.18 1m98B1 ALA 175 H -0.21 0.28 0.25 -0.55 8.40 8.17 1m98B1 ALA 175 HA -0.29 -0.03 0.68 -0.75 4.34 3.94 1m98B1 ALA 175 HB3 -0.13 0.05 -0.06 -0.04 1.41 1.23 1m98B1 GLU 176 H -0.26 0.12 0.19 -0.55 8.60 8.11 1m98B1 GLU 176 HA -0.31 0.11 0.63 -0.75 4.29 3.97 1m98B1 GLU 176 HB2 -0.10 0.04 0.07 -0.04 2.09 2.05 1m98B1 GLU 176 HB3 -0.05 0.07 0.06 -0.04 1.99 2.03 1m98B1 GLU 176 HG2 -0.15 0.08 0.03 -0.04 2.34 2.26 1m98B1 GLU 176 HG3 -0.26 -0.12 0.08 -0.04 2.34 2.00 1m98B1 PRO 177 HA 0.03 0.01 0.42 -0.51 4.44 4.39 1m98B1 PRO 177 HB2 0.04 0.01 -0.06 -0.04 2.28 2.23 1m98B1 PRO 177 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1m98B1 PRO 177 HG2 0.09 -0.02 0.10 -0.04 2.03 2.17 1m98B1 PRO 177 HG3 0.15 0.04 0.13 -0.04 2.03 2.31 1m98B1 PRO 177 HD2 0.10 0.06 0.21 -0.04 3.68 4.01 1m98B1 PRO 177 HD3 0.32 0.17 0.31 -0.04 3.65 4.41 1m98B1 VAL 178 H 0.02 0.05 0.17 -0.55 8.24 7.94 1m98B1 VAL 178 HA 0.06 0.11 0.54 -0.75 4.13 4.08 1m98B1 VAL 178 HB 0.05 -0.07 0.16 -0.04 2.12 2.22 1m98B1 VAL 178 HG13 0.18 0.02 -0.07 -0.04 0.97 1.07 1m98B1 VAL 178 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 1m98B1 VAL 179 H 0.07 0.12 0.20 -0.55 8.24 8.08 1m98B1 VAL 179 HA 0.01 0.05 0.39 -0.75 4.13 3.82 1m98B1 VAL 179 HB 0.02 -0.04 0.08 -0.04 2.12 2.13 1m98B1 VAL 179 HG13 -0.03 0.04 -0.08 -0.04 0.97 0.87 1m98B1 VAL 179 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 1m98B1 PRO 180 HA -0.02 0.05 0.46 -0.51 4.44 4.43 1m98B1 PRO 180 HB2 -0.03 0.01 0.06 -0.04 2.28 2.28 1m98B1 PRO 180 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1m98B1 PRO 180 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.04 1m98B1 PRO 180 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 1m98B1 PRO 180 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1m98B1 PRO 180 HD3 0.00 0.14 0.23 -0.04 3.65 3.98 1m98B1 PRO 181 HA -0.16 0.21 0.31 -0.51 4.44 4.28 1m98B1 PRO 181 HB2 -0.09 -0.01 -0.03 -0.04 2.28 2.12 1m98B1 PRO 181 HB3 -0.16 -0.07 -0.01 -0.04 2.02 1.74 1m98B1 PRO 181 HG2 -0.06 -0.07 0.10 -0.04 2.03 1.96 1m98B1 PRO 181 HG3 -0.11 0.04 0.18 -0.04 2.03 2.10 1m98B1 PRO 181 HD2 -0.04 0.02 0.17 -0.04 3.68 3.80 1m98B1 PRO 181 HD3 -0.03 0.14 0.25 -0.04 3.65 3.97 1m98B1 GLN 182 H -0.12 0.78 0.29 -0.55 8.47 8.87 1m98B1 GLN 182 HA -0.06 0.01 0.42 -0.75 4.36 3.97 1m98B1 GLN 182 HB2 -0.09 0.11 0.23 -0.04 2.15 2.36 1m98B1 GLN 182 HB3 -0.08 -0.08 0.05 -0.04 2.02 1.87 1m98B1 GLN 182 HG2 -0.05 0.00 -0.23 -0.04 2.40 2.08 1m98B1 GLN 182 HG3 -0.05 -0.04 0.05 -0.04 2.39 2.30 1m98B1 GLN 182 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 1m98B1 GLN 182 HE22 -0.04 -0.07 0.00 -0.04 7.69 7.55 1m98B1 GLU 183 H -0.04 0.13 0.13 -0.55 8.60 8.27 1m98B1 GLU 183 HA -0.04 0.06 0.45 -0.75 4.29 4.02 1m98B1 GLU 183 HB2 -0.03 0.09 0.19 -0.04 2.09 2.29 1m98B1 GLU 183 HB3 -0.03 -0.11 0.16 -0.04 1.99 1.97 1m98B1 GLU 183 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 1m98B1 GLU 183 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.31 1m98B1 MET 184 H -0.04 0.17 0.22 -0.55 8.47 8.27 1m98B1 MET 184 HA -0.04 0.10 0.26 -0.75 4.52 4.08 1m98B1 MET 184 HB2 -0.04 0.04 0.16 -0.04 2.15 2.27 1m98B1 MET 184 HB3 -0.03 -0.04 0.08 -0.04 2.03 2.00 1m98B1 MET 184 HG2 -0.03 -0.02 -0.00 -0.04 2.63 2.54 1m98B1 MET 184 HG3 -0.03 0.02 -0.03 -0.04 2.56 2.48 1m98B1 MET 184 HE3 -0.04 0.00 0.00 -0.04 2.10 2.03 1m98B1 SER 185 H -0.03 -0.04 -0.63 -0.55 8.46 7.22 1m98B1 SER 185 HA -0.02 0.10 0.32 -0.75 4.49 4.13 1m98B1 SER 185 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 1m98B1 SER 185 HB3 -0.02 -0.07 0.03 -0.04 3.93 3.83 1m98B1 GLN 186 H -0.03 0.78 -0.18 -0.55 8.47 8.49 1m98B1 GLN 186 HA -0.02 0.22 0.92 -0.75 4.36 4.72 1m98B1 GLN 186 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 1m98B1 GLN 186 HB3 -0.03 -0.01 0.18 -0.04 2.02 2.12 1m98B1 GLN 186 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 1m98B1 GLN 186 HG3 -0.02 0.03 -0.39 -0.04 2.39 1.97 1m98B1 GLN 186 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1m98B1 GLN 186 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 1m98B1 ARG 187 H -0.03 0.27 -0.27 -0.55 8.46 7.88 1m98B1 ARG 187 HA -0.04 0.08 0.58 -0.75 4.34 4.21 1m98B1 ARG 187 HB2 -0.04 0.04 -0.01 -0.04 1.90 1.86 1m98B1 ARG 187 HB3 -0.05 0.09 -0.01 -0.04 1.80 1.79 1m98B1 ARG 187 HG2 -0.06 -0.03 -0.18 -0.04 1.67 1.36 1m98B1 ARG 187 HG3 -0.05 0.04 -0.28 -0.04 1.67 1.35 1m98B1 ARG 187 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1m98B1 ARG 187 HD3 -0.07 0.04 -0.06 -0.04 3.22 3.09 1m98B1 THR 188 H -0.04 0.13 0.14 -0.55 8.28 7.96 1m98B1 THR 188 HA -0.03 0.14 0.76 -0.75 4.39 4.51 1m98B1 THR 188 HB -0.02 0.03 0.02 -0.04 4.32 4.30 1m98B1 THR 188 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 1m98B1 LYS 189 H -0.03 0.20 0.12 -0.55 8.42 8.15 1m98B1 LYS 189 HA -0.04 0.11 0.83 -0.75 4.32 4.46 1m98B1 LYS 189 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.87 1m98B1 LYS 189 HB3 -0.04 0.09 0.02 -0.04 1.79 1.82 1m98B1 LYS 189 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 1m98B1 LYS 189 HG3 -0.03 0.04 -0.22 -0.04 1.46 1.20 1m98B1 LYS 189 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1m98B1 LYS 189 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 1m98B1 LYS 189 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.89 1m98B1 LYS 189 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.85 1m98B1 VAL 190 H -0.05 0.09 0.04 -0.55 8.24 7.77 1m98B1 VAL 190 HA -0.03 0.15 0.69 -0.75 4.13 4.18 1m98B1 VAL 190 HB -0.06 0.06 0.03 -0.04 2.12 2.11 1m98B1 VAL 190 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 1m98B1 VAL 190 HG23 -0.09 -0.02 -0.13 -0.04 0.95 0.67 1m98B1 GLN 191 H -0.04 0.31 0.13 -0.55 8.47 8.33 1m98B1 GLN 191 HA -0.04 0.09 0.69 -0.75 4.36 4.35 1m98B1 GLN 191 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 1m98B1 GLN 191 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 1m98B1 GLN 191 HG2 -0.03 0.08 -0.13 -0.04 2.40 2.28 1m98B1 GLN 191 HG3 -0.03 0.06 -0.35 -0.04 2.39 2.04 1m98B1 GLN 191 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.85 1m98B1 GLN 191 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.61 1m98B1 ILE 192 H -0.05 0.24 0.04 -0.55 8.25 7.93 1m98B1 ILE 192 HA -0.03 0.35 0.88 -0.75 4.18 4.62 1m98B1 ILE 192 HB -0.07 0.05 -0.01 -0.04 1.89 1.82 1m98B1 ILE 192 HG12 -0.09 0.12 -0.43 -0.04 1.49 1.04 1m98B1 ILE 192 HG13 -0.09 -0.09 -0.54 -0.04 1.21 0.45 1m98B1 ILE 192 HG23 -0.05 -0.00 -0.44 -0.04 0.93 0.40 1m98B1 ILE 192 HD13 -0.18 -0.01 -0.26 -0.04 0.88 0.39 1m98B1 GLU 193 H -0.01 0.65 0.26 -0.55 8.60 8.95 1m98B1 GLU 193 HA -0.01 -0.02 0.48 -0.75 4.29 3.98 1m98B1 GLU 193 HB2 -0.00 0.15 0.28 -0.04 2.09 2.48 1m98B1 GLU 193 HB3 -0.00 -0.06 0.32 -0.04 1.99 2.21 1m98B1 GLU 193 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 1m98B1 GLU 193 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1m98B1 GLY 194 H -0.01 0.13 0.25 -0.55 8.43 8.25 1m98B1 GLY 194 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 1m98B1 GLY 194 HA3 -0.01 0.32 0.80 -0.51 4.01 4.62 1m98B1 VAL 195 H -0.03 0.58 -0.29 -0.55 8.24 7.94 1m98B1 VAL 195 HA -0.04 0.09 0.87 -0.75 4.13 4.30 1m98B1 VAL 195 HB -0.07 0.03 -0.15 -0.04 2.12 1.89 1m98B1 VAL 195 HG13 -0.12 -0.02 -0.24 -0.04 0.97 0.55 1m98B1 VAL 195 HG23 -0.04 0.04 -0.48 -0.04 0.95 0.43 1m98B1 THR 196 H -0.05 0.13 0.10 -0.55 8.28 7.91 1m98B1 THR 196 HA -0.05 0.29 0.93 -0.75 4.39 4.80 1m98B1 THR 196 HB -0.04 0.01 0.12 -0.04 4.32 4.37 1m98B1 THR 196 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.97 1m98B1 ASN 197 H -0.08 0.03 -0.00 -0.55 8.53 7.93 1m98B1 ASN 197 HA -0.07 0.09 0.50 -0.75 4.76 4.53 1m98B1 ASN 197 HB2 -0.08 0.08 0.09 -0.04 2.88 2.93 1m98B1 ASN 197 HB3 -0.14 -0.01 0.10 -0.04 2.79 2.69 1m98B1 ASN 197 HD21 -0.08 0.09 -0.01 -0.04 7.03 6.99 1m98B1 ASN 197 HD22 -0.06 0.06 -0.01 -0.04 7.74 7.69 1m98B1 SER 198 H -0.07 0.21 0.22 -0.55 8.46 8.28 1m98B1 SER 198 HA -0.08 0.08 0.16 -0.75 4.49 3.90 1m98B1 SER 198 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 1m98B1 SER 198 HB3 -0.05 0.08 0.14 -0.04 3.93 4.05 1m98B1 THR 199 H -0.12 0.08 -0.25 -0.55 8.28 7.44 1m98B1 THR 199 HA -0.08 0.16 0.64 -0.75 4.39 4.35 1m98B1 THR 199 HB -0.18 -0.11 0.06 -0.04 4.32 4.04 1m98B1 THR 199 HG23 -0.12 0.01 -0.04 -0.04 1.22 1.04 1m98B1 VAL 200 H -0.29 0.13 -0.15 -0.55 8.24 7.39 1m98B1 VAL 200 HA -0.63 0.07 0.37 -0.75 4.13 3.19 1m98B1 VAL 200 HB -0.31 0.13 0.02 -0.04 2.12 1.91 1m98B1 VAL 200 HG13 -0.40 0.01 -0.23 -0.04 0.97 0.30 1m98B1 VAL 200 HG23 -0.93 -0.01 -0.07 -0.04 0.95 -0.09 1m98B1 LEU 201 H -0.15 0.34 -0.27 -0.55 8.37 7.75 1m98B1 LEU 201 HA -0.12 0.05 0.21 -0.75 4.35 3.74 1m98B1 LEU 201 HB2 -0.08 0.01 -0.04 -0.04 1.64 1.48 1m98B1 LEU 201 HB3 -0.07 0.03 -0.11 -0.04 1.64 1.45 1m98B1 LEU 201 HG -0.11 0.04 -0.29 -0.04 1.64 1.23 1m98B1 LEU 201 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 1m98B1 LEU 201 HD23 -0.09 0.04 -0.17 -0.04 0.89 0.62 1m98B1 GLN 202 H -0.07 0.40 -0.34 -0.55 8.47 7.92 1m98B1 GLN 202 HA -0.04 0.02 0.46 -0.75 4.36 4.04 1m98B1 GLN 202 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 1m98B1 GLN 202 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.92 1m98B1 GLN 202 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.29 1m98B1 GLN 202 HG3 -0.05 0.03 0.08 -0.04 2.39 2.41 1m98B1 GLN 202 HE21 -0.03 -0.06 -0.09 -0.04 6.97 6.74 1m98B1 GLN 202 HE22 -0.05 0.25 -0.10 -0.04 7.69 7.75 1m98B1 TYR 203 H 0.04 0.58 -0.23 -0.55 8.29 8.14 1m98B1 TYR 203 HA -0.00 0.01 0.41 -0.75 4.56 4.23 1m98B1 TYR 203 HB2 -0.04 0.03 0.07 -0.04 3.06 3.08 1m98B1 TYR 203 HB3 -0.12 0.11 0.18 -0.04 2.98 3.10 1m98B1 TYR 203 HD2 0.06 0.03 -0.22 -0.04 7.15 6.98 1m98B1 TYR 203 HE2 0.38 -0.00 -0.15 -0.04 6.85 7.04 1m98B1 MET 204 H 0.08 0.54 -0.18 -0.55 8.47 8.36 1m98B1 MET 204 HA 0.02 0.00 0.28 -0.75 4.52 4.07 1m98B1 MET 204 HB2 -0.08 0.10 0.05 -0.04 2.15 2.18 1m98B1 MET 204 HB3 -0.10 -0.01 -0.06 -0.04 2.03 1.81 1m98B1 MET 204 HG2 -0.12 0.22 0.02 -0.04 2.63 2.70 1m98B1 MET 204 HG3 -0.23 -0.04 -0.12 -0.04 2.56 2.13 1m98B1 MET 204 HE3 -1.23 -0.01 -0.15 -0.04 2.10 0.66 1m98B1 ASP 205 H -0.05 0.53 -0.12 -0.55 8.40 8.20 1m98B1 ASP 205 HA -0.06 0.06 0.45 -0.75 4.63 4.32 1m98B1 ASP 205 HB2 -0.06 -0.01 0.15 -0.04 2.71 2.75 1m98B1 ASP 205 HB3 -0.06 0.03 0.05 -0.04 2.70 2.69 1m98B1 ASN 206 H -0.09 0.79 -0.09 -0.55 8.53 8.60 1m98B1 ASN 206 HA -0.13 -0.02 0.48 -0.75 4.76 4.34 1m98B1 ASN 206 HB2 -0.13 0.17 0.13 -0.04 2.88 3.01 1m98B1 ASN 206 HB3 -0.15 0.00 -0.01 -0.04 2.79 2.59 1m98B1 ASN 206 HD21 -0.02 -0.05 -0.17 -0.04 7.03 6.75 1m98B1 ASN 206 HD22 -0.03 0.03 -0.27 -0.04 7.74 7.43 1m98B1 LEU 207 H -0.21 0.66 -0.12 -0.55 8.37 8.15 1m98B1 LEU 207 HA -0.22 -0.05 0.26 -0.75 4.35 3.60 1m98B1 LEU 207 HB2 -0.37 0.06 0.09 -0.04 1.64 1.37 1m98B1 LEU 207 HB3 -0.11 0.07 0.09 -0.04 1.64 1.66 1m98B1 LEU 207 HG 0.03 -0.01 -0.10 -0.04 1.64 1.52 1m98B1 LEU 207 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.86 1m98B1 LEU 207 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 1m98B1 ASN 208 H -0.08 0.58 -0.19 -0.55 8.53 8.28 1m98B1 ASN 208 HA -0.03 0.06 0.38 -0.75 4.76 4.41 1m98B1 ASN 208 HB2 -0.05 0.10 0.16 -0.04 2.88 3.04 1m98B1 ASN 208 HB3 -0.04 -0.05 0.09 -0.04 2.79 2.75 1m98B1 ASN 208 HD21 -0.00 0.28 0.11 -0.04 7.03 7.37 1m98B1 ASN 208 HD22 -0.03 -0.05 -0.04 -0.04 7.74 7.59 1m98B1 ALA 209 H -0.14 0.42 -0.39 -0.55 8.40 7.75 1m98B1 ALA 209 HA -0.10 0.19 0.97 -0.75 4.34 4.64 1m98B1 ALA 209 HB3 -0.11 -0.03 0.13 -0.04 1.41 1.35 1m98B1 ASN 210 H -0.24 0.56 -0.17 -0.55 8.53 8.14 1m98B1 ASN 210 HA -0.75 0.09 0.34 -0.75 4.76 3.69 1m98B1 ASN 210 HB2 -0.25 0.18 0.12 -0.04 2.88 2.89 1m98B1 ASN 210 HB3 -0.43 -0.02 0.22 -0.04 2.79 2.52 1m98B1 ASN 210 HD21 -0.05 -0.04 -0.00 -0.04 7.03 6.89 1m98B1 ASN 210 HD22 -0.09 0.09 -0.17 -0.04 7.74 7.53 1m98B1 ASP 211 H -0.37 0.51 -0.21 -0.55 8.40 7.78 1m98B1 ASP 211 HA -0.30 0.15 0.75 -0.75 4.63 4.48 1m98B1 ASP 211 HB2 -0.17 0.12 0.04 -0.04 2.71 2.66 1m98B1 ASP 211 HB3 -0.17 -0.03 0.22 -0.04 2.70 2.68 1m98B1 PHE 212 H -0.54 0.50 -0.01 -0.55 8.34 7.74 1m98B1 PHE 212 HA -0.16 0.07 0.22 -0.75 4.62 4.00 1m98B1 PHE 212 HB2 0.02 0.02 0.02 -0.04 3.15 3.17 1m98B1 PHE 212 HB3 0.08 -0.00 0.01 -0.04 3.06 3.11 1m98B1 PHE 212 HD2 -0.19 -0.04 -0.08 -0.04 7.28 6.94 1m98B1 PHE 212 HE2 -0.08 0.06 -0.02 -0.04 7.38 7.29 1m98B1 PHE 212 HZ -0.04 -0.04 -0.13 -0.04 7.32 7.06 1m98B1 ASP 213 H 0.06 0.17 -0.08 -0.55 8.40 8.00 1m98B1 ASP 213 HA 0.11 0.10 0.46 -0.75 4.63 4.55 1m98B1 ASP 213 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1m98B1 ASP 213 HB3 0.05 0.04 -0.02 -0.04 2.70 2.72 1m98B1 ASN 214 H -0.01 0.14 -0.27 -0.55 8.53 7.84 1m98B1 ASN 214 HA 0.03 0.13 0.65 -0.75 4.76 4.82 1m98B1 ASN 214 HB2 -0.04 0.05 0.06 -0.04 2.88 2.91 1m98B1 ASN 214 HB3 -0.02 0.03 -0.00 -0.04 2.79 2.76 1m98B1 ASN 214 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1m98B1 ASN 214 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 1m98B1 LEU 215 H -0.00 0.31 -0.19 -0.55 8.37 7.94 1m98B1 LEU 215 HA 0.02 0.07 0.43 -0.75 4.35 4.12 1m98B1 LEU 215 HB2 -0.18 0.03 -0.07 -0.04 1.64 1.38 1m98B1 LEU 215 HB3 -0.07 0.02 0.09 -0.04 1.64 1.63 1m98B1 LEU 215 HG -0.01 -0.00 -0.34 -0.04 1.64 1.24 1m98B1 LEU 215 HD13 -0.14 0.00 0.02 -0.04 0.93 0.78 1m98B1 LEU 215 HD23 -0.92 -0.01 -0.12 -0.04 0.89 -0.19 1m98B1 ILE 216 H 0.19 0.64 -0.07 -0.55 8.25 8.46 1m98B1 ILE 216 HA 0.46 0.04 0.41 -0.75 4.18 4.33 1m98B1 ILE 216 HB 0.26 0.05 0.09 -0.04 1.89 2.25 1m98B1 ILE 216 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.49 1m98B1 ILE 216 HG13 0.14 -0.03 0.02 -0.04 1.21 1.30 1m98B1 ILE 216 HG23 0.13 0.02 -0.02 -0.04 0.93 1.02 1m98B1 ILE 216 HD13 -0.11 -0.03 -0.04 -0.04 0.88 0.66 1m98B1 SER 217 H 0.14 0.24 -0.57 -0.55 8.46 7.73 1m98B1 SER 217 HA 0.13 0.01 0.28 -0.75 4.49 4.15 1m98B1 SER 217 HB2 0.07 0.19 -0.03 -0.04 3.95 4.15 1m98B1 SER 217 HB3 0.07 -0.06 0.02 -0.04 3.93 3.91 1m98B1 LEU 218 H 0.22 0.41 -0.64 -0.55 8.37 7.81 1m98B1 LEU 218 HA 0.06 0.08 0.61 -0.75 4.35 4.34 1m98B1 LEU 218 HB2 0.09 0.11 0.01 -0.04 1.64 1.81 1m98B1 LEU 218 HB3 -0.01 -0.13 0.12 -0.04 1.64 1.59 1m98B1 LEU 218 HG 0.08 0.21 0.05 -0.04 1.64 1.94 1m98B1 LEU 218 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.84 1m98B1 LEU 218 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.79 1m98B1 PHE 219 H 0.39 0.58 -0.30 -0.55 8.34 8.47 1m98B1 PHE 219 HA 0.16 -0.01 0.79 -0.75 4.62 4.80 1m98B1 PHE 219 HB2 0.15 0.17 0.10 -0.04 3.15 3.53 1m98B1 PHE 219 HB3 0.13 0.06 -0.05 -0.04 3.06 3.16 1m98B1 PHE 219 HD2 0.19 0.05 -0.10 -0.04 7.28 7.38 1m98B1 PHE 219 HE2 0.28 0.04 -0.23 -0.04 7.38 7.44 1m98B1 PHE 219 HZ 0.48 -0.01 -0.15 -0.04 7.32 7.60 1m98B1 ALA 220 H 0.25 0.52 0.21 -0.55 8.40 8.84 1m98B1 ALA 220 HA 0.14 0.14 0.65 -0.75 4.34 4.52 1m98B1 ALA 220 HB3 0.22 -0.03 0.06 -0.04 1.41 1.61 1m98B1 GLU 221 H 0.12 0.17 0.17 -0.55 8.60 8.51 1m98B1 GLU 221 HA 0.11 0.06 0.46 -0.75 4.29 4.17 1m98B1 GLU 221 HB2 0.09 -0.04 0.12 -0.04 2.09 2.21 1m98B1 GLU 221 HB3 0.08 0.02 0.06 -0.04 1.99 2.10 1m98B1 GLU 221 HG2 0.08 0.01 0.13 -0.04 2.34 2.51 1m98B1 GLU 221 HG3 0.06 0.02 0.07 -0.04 2.34 2.44 1m98B1 ASP 222 H 0.18 -0.01 -0.22 -0.55 8.40 7.80 1m98B1 ASP 222 HA 0.18 0.09 0.59 -0.75 4.63 4.74 1m98B1 ASP 222 HB2 0.25 -0.10 0.07 -0.04 2.71 2.89 1m98B1 ASP 222 HB3 0.68 0.07 -0.11 -0.04 2.70 3.29 1m98B1 GLY 223 H 0.30 0.09 -0.32 -0.55 8.43 7.96 1m98B1 GLY 223 HA2 0.21 0.27 0.39 -0.51 4.01 4.37 1m98B1 GLY 223 HA3 0.38 0.08 0.34 -0.51 4.01 4.30 1m98B1 ALA 224 H 0.17 0.29 0.11 -0.55 8.40 8.43 1m98B1 ALA 224 HA 0.00 0.22 0.90 -0.75 4.34 4.70 1m98B1 ALA 224 HB3 0.08 -0.01 -0.09 -0.04 1.41 1.35 1m98B1 LEU 225 H -0.09 0.57 0.33 -0.55 8.37 8.63 1m98B1 LEU 225 HA -0.12 0.20 0.94 -0.75 4.35 4.61 1m98B1 LEU 225 HB2 0.03 -0.03 -0.13 -0.04 1.64 1.48 1m98B1 LEU 225 HB3 -0.25 -0.02 0.08 -0.04 1.64 1.40 1m98B1 LEU 225 HG -0.00 0.09 -0.06 -0.04 1.64 1.63 1m98B1 LEU 225 HD13 0.44 -0.01 -0.12 -0.04 0.93 1.20 1m98B1 LEU 225 HD23 -0.17 -0.00 -0.30 -0.04 0.89 0.37 1m98B1 GLN 226 H -0.25 0.58 0.27 -0.55 8.47 8.53 1m98B1 GLN 226 HA -0.12 0.23 0.90 -0.75 4.36 4.61 1m98B1 GLN 226 HB2 0.13 -0.12 -0.10 -0.04 2.15 2.03 1m98B1 GLN 226 HB3 -0.10 -0.10 0.20 -0.04 2.02 1.98 1m98B1 GLN 226 HG2 -0.05 0.13 -0.13 -0.04 2.40 2.31 1m98B1 GLN 226 HG3 -0.00 0.21 -0.13 -0.04 2.39 2.43 1m98B1 GLN 226 HE21 0.10 0.01 -0.00 -0.04 6.97 7.04 1m98B1 GLN 226 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1m98B1 PRO 227 HA -0.06 0.04 0.52 -0.51 4.44 4.43 1m98B1 PRO 227 HB2 0.00 0.08 -0.06 -0.04 2.28 2.27 1m98B1 PRO 227 HB3 0.14 0.01 0.07 -0.04 2.02 2.21 1m98B1 PRO 227 HG2 -0.43 0.05 0.00 -0.04 2.03 1.62 1m98B1 PRO 227 HG3 -0.53 -0.01 -0.05 -0.04 2.03 1.40 1m98B1 PRO 227 HD2 -0.18 0.18 0.03 -0.04 3.68 3.66 1m98B1 PRO 227 HD3 -0.33 0.24 0.04 -0.04 3.65 3.56 1m98B1 PRO 228 HA -0.44 0.09 0.64 -0.51 4.44 4.22 1m98B1 PRO 228 HB2 -0.31 0.02 0.04 -0.04 2.28 2.00 1m98B1 PRO 228 HB3 -0.73 -0.20 0.15 -0.04 2.02 1.20 1m98B1 PRO 228 HG2 -0.14 -0.00 -0.01 -0.04 2.03 1.84 1m98B1 PRO 228 HG3 -0.27 0.06 -0.14 -0.04 2.03 1.64 1m98B1 PRO 228 HD2 -0.02 0.09 0.15 -0.04 3.68 3.86 1m98B1 PRO 228 HD3 -0.09 0.08 0.19 -0.04 3.65 3.78 1m98B1 PHE 229 H -0.40 0.11 0.20 -0.55 8.34 7.70 1m98B1 PHE 229 HA -0.01 -0.02 0.30 -0.75 4.62 4.14 1m98B1 PHE 229 HB2 -0.00 0.20 -0.07 -0.04 3.15 3.24 1m98B1 PHE 229 HB3 -0.01 -0.03 0.13 -0.04 3.06 3.12 1m98B1 PHE 229 HD2 -0.01 0.09 -0.09 -0.04 7.28 7.23 1m98B1 PHE 229 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 1m98B1 PHE 229 HZ -0.03 -0.03 -0.10 -0.04 7.32 7.12 1m98B1 GLN 230 H -0.00 0.41 -0.47 -0.55 8.47 7.86 1m98B1 GLN 230 HA 0.05 0.14 0.86 -0.75 4.36 4.65 1m98B1 GLN 230 HB2 -0.03 0.01 -0.14 -0.04 2.15 1.94 1m98B1 GLN 230 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 1m98B1 GLN 230 HG2 0.06 0.00 -0.06 -0.04 2.40 2.37 1m98B1 GLN 230 HG3 0.08 0.13 -0.28 -0.04 2.39 2.28 1m98B1 GLN 230 HE21 0.15 -0.04 -0.02 -0.04 6.97 7.02 1m98B1 GLN 230 HE22 0.03 0.00 -0.00 -0.04 7.69 7.68 1m98B1 LYS 231 H -0.00 0.10 0.10 -0.55 8.42 8.06 1m98B1 LYS 231 HA 0.00 0.08 0.59 -0.75 4.32 4.24 1m98B1 LYS 231 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 1m98B1 LYS 231 HB3 -0.01 0.05 0.04 -0.04 1.79 1.82 1m98B1 LYS 231 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 1m98B1 LYS 231 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 1m98B1 LYS 231 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1m98B1 LYS 231 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1m98B1 LYS 231 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1m98B1 LYS 231 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1m98B1 PRO 232 HA -0.02 0.16 0.34 -0.51 4.44 4.41 1m98B1 PRO 232 HB2 0.04 -0.03 -0.16 -0.04 2.28 2.10 1m98B1 PRO 232 HB3 0.27 0.01 -0.10 -0.04 2.02 2.15 1m98B1 PRO 232 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.95 1m98B1 PRO 232 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1m98B1 PRO 232 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 1m98B1 PRO 232 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 1m98B1 ILE 233 H -0.15 0.85 0.40 -0.55 8.25 8.80 1m98B1 ILE 233 HA -0.11 0.08 0.78 -0.75 4.18 4.18 1m98B1 ILE 233 HB -0.32 -0.05 0.21 -0.04 1.89 1.68 1m98B1 ILE 233 HG12 -0.21 0.00 -0.01 -0.04 1.49 1.24 1m98B1 ILE 233 HG13 -0.32 0.17 0.09 -0.04 1.21 1.11 1m98B1 ILE 233 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.53 1m98B1 ILE 233 HD13 -0.83 -0.02 -0.01 -0.04 0.88 -0.01 1m98B1 VAL 234 H -0.05 0.19 0.17 -0.55 8.24 8.00 1m98B1 VAL 234 HA -0.02 0.22 1.00 -0.75 4.13 4.57 1m98B1 VAL 234 HB -0.01 -0.04 0.14 -0.04 2.12 2.16 1m98B1 VAL 234 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1m98B1 VAL 234 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 1m98B1 GLY 235 H 0.01 0.74 0.22 -0.55 8.43 8.85 1m98B1 GLY 235 HA2 0.03 0.21 0.43 -0.51 4.01 4.17 1m98B1 GLY 235 HA3 -0.00 0.07 0.78 -0.51 4.01 4.35 1m98B1 LYS 236 H 0.03 0.25 0.18 -0.55 8.42 8.32 1m98B1 LYS 236 HA -0.09 0.12 0.26 -0.75 4.32 3.85 1m98B1 LYS 236 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 1m98B1 LYS 236 HB3 0.04 0.01 -0.01 -0.04 1.79 1.79 1m98B1 LYS 236 HG2 0.13 0.07 -0.07 -0.04 1.46 1.54 1m98B1 LYS 236 HG3 0.10 0.06 -0.04 -0.04 1.46 1.54 1m98B1 LYS 236 HD2 0.15 0.15 -0.28 -0.04 1.69 1.66 1m98B1 LYS 236 HD3 0.09 -0.10 -0.03 -0.04 1.68 1.59 1m98B1 LYS 236 HE2 0.09 -0.09 -0.09 -0.04 2.99 2.86 1m98B1 LYS 236 HE3 0.14 0.19 -0.13 -0.04 2.99 3.15 1m98B1 GLU 237 H -0.00 0.09 -0.19 -0.55 8.60 7.95 1m98B1 GLU 237 HA -0.00 0.09 0.33 -0.75 4.29 3.96 1m98B1 GLU 237 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.10 1m98B1 GLU 237 HB3 0.00 0.06 -0.04 -0.04 1.99 1.97 1m98B1 GLU 237 HG2 0.02 -0.08 0.05 -0.04 2.34 2.29 1m98B1 GLU 237 HG3 0.01 0.04 0.03 -0.04 2.34 2.39 1m98B1 ASN 238 H -0.04 0.17 -0.23 -0.55 8.53 7.88 1m98B1 ASN 238 HA -0.04 0.10 0.65 -0.75 4.76 4.72 1m98B1 ASN 238 HB2 -0.07 0.19 0.01 -0.04 2.88 2.97 1m98B1 ASN 238 HB3 -0.06 0.01 0.03 -0.04 2.79 2.73 1m98B1 ASN 238 HD21 -0.01 -0.04 0.05 -0.04 7.03 7.00 1m98B1 ASN 238 HD22 -0.02 0.33 0.16 -0.04 7.74 8.17 1m98B1 THR 239 H -0.16 0.58 -0.23 -0.55 8.28 7.92 1m98B1 THR 239 HA -0.36 0.04 0.27 -0.75 4.39 3.58 1m98B1 THR 239 HB -0.39 0.06 -0.00 -0.04 4.32 3.95 1m98B1 THR 239 HG23 -1.05 -0.02 -0.16 -0.04 1.22 -0.05 1m98B1 LEU 240 H -0.12 0.50 -0.32 -0.55 8.37 7.88 1m98B1 LEU 240 HA 0.07 0.03 0.48 -0.75 4.35 4.17 1m98B1 LEU 240 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 1m98B1 LEU 240 HB3 0.00 0.07 0.12 -0.04 1.64 1.79 1m98B1 LEU 240 HG 0.05 0.00 -0.23 -0.04 1.64 1.42 1m98B1 LEU 240 HD13 0.20 -0.01 -0.06 -0.04 0.93 1.01 1m98B1 LEU 240 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 1m98B1 ARG 241 H -0.05 0.47 -0.14 -0.55 8.46 8.19 1m98B1 ARG 241 HA -0.04 0.01 0.40 -0.75 4.34 3.95 1m98B1 ARG 241 HB2 -0.02 -0.01 0.13 -0.04 1.90 1.96 1m98B1 ARG 241 HB3 -0.02 0.08 0.18 -0.04 1.80 2.01 1m98B1 ARG 241 HG2 -0.01 0.03 -0.27 -0.04 1.67 1.38 1m98B1 ARG 241 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 1m98B1 ARG 241 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 1m98B1 ARG 241 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.14 1m98B1 PHE 242 H 0.00 0.58 -0.20 -0.55 8.34 8.17 1m98B1 PHE 242 HA -0.11 0.02 0.43 -0.75 4.62 4.20 1m98B1 PHE 242 HB2 -0.16 0.02 0.07 -0.04 3.15 3.04 1m98B1 PHE 242 HB3 -0.34 0.11 0.09 -0.04 3.06 2.88 1m98B1 PHE 242 HD2 -0.19 0.03 -0.09 -0.04 7.28 6.99 1m98B1 PHE 242 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 1m98B1 PHE 242 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1m98B1 PHE 243 H -0.16 0.43 -0.30 -0.55 8.34 7.76 1m98B1 PHE 243 HA -0.28 -0.01 0.37 -0.75 4.62 3.95 1m98B1 PHE 243 HB2 -0.24 0.13 0.20 -0.04 3.15 3.20 1m98B1 PHE 243 HB3 -0.71 -0.07 -0.04 -0.04 3.06 2.20 1m98B1 PHE 243 HD2 0.04 -0.04 -0.04 -0.04 7.28 7.20 1m98B1 PHE 243 HE2 0.09 -0.03 -0.16 -0.04 7.38 7.24 1m98B1 PHE 243 HZ 0.23 -0.03 -0.14 -0.04 7.32 7.34 1m98B1 ARG 244 H -0.23 0.52 -0.11 -0.55 8.46 8.09 1m98B1 ARG 244 HA -0.60 0.01 0.37 -0.75 4.34 3.36 1m98B1 ARG 244 HB2 -0.12 0.10 0.11 -0.04 1.90 1.95 1m98B1 ARG 244 HB3 -0.09 -0.03 0.03 -0.04 1.80 1.67 1m98B1 ARG 244 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.59 1m98B1 ARG 244 HG3 -0.12 0.07 0.05 -0.04 1.67 1.63 1m98B1 ARG 244 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 1m98B1 ARG 244 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 1m98B1 GLU 245 H -0.20 0.49 -0.15 -0.55 8.60 8.19 1m98B1 GLU 245 HA -0.13 0.14 0.82 -0.75 4.29 4.36 1m98B1 GLU 245 HB2 -0.14 0.04 0.11 -0.04 2.09 2.06 1m98B1 GLU 245 HB3 -0.11 -0.06 0.06 -0.04 1.99 1.84 1m98B1 GLU 245 HG2 -0.09 -0.02 -0.06 -0.04 2.34 2.13 1m98B1 GLU 245 HG3 -0.09 0.10 0.00 -0.04 2.34 2.32 1m98B1 GLU 246 H -0.34 0.47 0.02 -0.55 8.60 8.20 1m98B1 GLU 246 HA -0.15 0.16 1.11 -0.75 4.29 4.66 1m98B1 GLU 246 HB2 -0.88 0.08 0.05 -0.04 2.09 1.31 1m98B1 GLU 246 HB3 -0.27 -0.05 0.11 -0.04 1.99 1.73 1m98B1 GLU 246 HG2 -0.15 0.00 -0.19 -0.04 2.34 1.96 1m98B1 GLU 246 HG3 -0.30 -0.01 -0.06 -0.04 2.34 1.93 1m98B1 CYS 247 H -0.26 0.45 0.13 -0.55 8.50 8.28 1m98B1 CYS 247 HA -0.02 0.17 0.74 -0.75 4.58 4.73 1m98B1 CYS 247 HB2 -0.02 0.16 0.23 -0.04 2.97 3.30 1m98B1 CYS 247 HB3 0.14 -0.08 0.20 -0.04 2.97 3.19 1m98B1 GLN 248 H -0.01 0.14 -0.29 -0.55 8.47 7.77 1m98B1 GLN 248 HA 0.25 0.09 0.63 -0.75 4.36 4.58 1m98B1 GLN 248 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 1m98B1 GLN 248 HB3 0.08 -0.02 0.04 -0.04 2.02 2.08 1m98B1 GLN 248 HG2 0.25 0.00 -0.02 -0.04 2.40 2.59 1m98B1 GLN 248 HG3 -0.02 0.04 -0.10 -0.04 2.39 2.26 1m98B1 GLN 248 HE21 -0.01 0.14 -0.17 -0.04 6.97 6.88 1m98B1 GLN 248 HE22 -0.05 0.10 -0.02 -0.04 7.69 7.68 1m98B1 ASN 249 H 0.04 0.16 0.21 -0.55 8.53 8.39 1m98B1 ASN 249 HA -0.01 0.09 0.35 -0.75 4.76 4.43 1m98B1 ASN 249 HB2 -0.06 0.15 -0.01 -0.04 2.88 2.92 1m98B1 ASN 249 HB3 -0.06 -0.03 0.21 -0.04 2.79 2.87 1m98B1 ASN 249 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.87 1m98B1 ASN 249 HD22 -0.09 0.02 -0.12 -0.04 7.74 7.50 1m98B1 LEU 250 H 0.05 0.12 -0.14 -0.55 8.37 7.85 1m98B1 LEU 250 HA 0.06 0.14 0.61 -0.75 4.35 4.41 1m98B1 LEU 250 HB2 0.09 0.01 -0.02 -0.04 1.64 1.68 1m98B1 LEU 250 HB3 0.11 -0.06 -0.05 -0.04 1.64 1.61 1m98B1 LEU 250 HG 0.08 0.06 -0.26 -0.04 1.64 1.48 1m98B1 LEU 250 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.95 1m98B1 LEU 250 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.88 1m98B1 LYS 251 H 0.08 0.57 0.27 -0.55 8.42 8.78 1m98B1 LYS 251 HA 0.04 0.19 0.69 -0.75 4.32 4.49 1m98B1 LYS 251 HB2 0.03 0.08 -0.08 -0.04 1.87 1.87 1m98B1 LYS 251 HB3 0.05 -0.13 0.13 -0.04 1.79 1.80 1m98B1 LYS 251 HG2 0.04 -0.03 -0.24 -0.04 1.46 1.19 1m98B1 LYS 251 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 1m98B1 LYS 251 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1m98B1 LYS 251 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.53 1m98B1 LYS 251 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 1m98B1 LYS 251 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1m98B1 LEU 252 H 0.07 0.23 0.03 -0.55 8.37 8.15 1m98B1 LEU 252 HA 0.24 0.18 1.14 -0.75 4.35 5.16 1m98B1 LEU 252 HB2 0.06 0.00 0.06 -0.04 1.64 1.72 1m98B1 LEU 252 HB3 0.27 -0.01 -0.02 -0.04 1.64 1.84 1m98B1 LEU 252 HG 0.12 0.04 -0.09 -0.04 1.64 1.67 1m98B1 LEU 252 HD13 0.38 -0.01 -0.10 -0.04 0.93 1.16 1m98B1 LEU 252 HD23 0.29 -0.03 -0.32 -0.04 0.89 0.79 1m98B1 ILE 253 H 0.21 0.74 0.23 -0.55 8.25 8.87 1m98B1 ILE 253 HA 0.04 0.23 0.98 -0.75 4.18 4.67 1m98B1 ILE 253 HB 0.08 -0.10 0.21 -0.04 1.89 2.04 1m98B1 ILE 253 HG12 0.05 0.09 -0.42 -0.04 1.49 1.16 1m98B1 ILE 253 HG13 0.09 0.02 -0.36 -0.04 1.21 0.92 1m98B1 ILE 253 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 1m98B1 ILE 253 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 1m98B1 PRO 254 HA 0.14 0.00 0.40 -0.51 4.44 4.47 1m98B1 PRO 254 HB2 -0.13 0.03 -0.17 -0.04 2.28 1.97 1m98B1 PRO 254 HB3 -0.34 -0.00 -0.10 -0.04 2.02 1.54 1m98B1 PRO 254 HG2 -0.18 -0.00 -0.10 -0.04 2.03 1.71 1m98B1 PRO 254 HG3 -0.39 0.01 -0.13 -0.04 2.03 1.48 1m98B1 PRO 254 HD2 -0.04 0.09 0.08 -0.04 3.68 3.76 1m98B1 PRO 254 HD3 -0.03 0.20 -0.53 -0.04 3.65 3.25 1m98B1 GLU 255 H 0.08 0.54 0.55 -0.55 8.60 9.22 1m98B1 GLU 255 HA 0.02 0.21 1.02 -0.75 4.29 4.78 1m98B1 GLU 255 HB2 0.05 0.04 0.22 -0.04 2.09 2.36 1m98B1 GLU 255 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 1m98B1 GLU 255 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 1m98B1 GLU 255 HG3 0.08 -0.06 0.21 -0.04 2.34 2.53 1m98B1 ARG 256 H 0.04 0.42 0.47 -0.55 8.46 8.83 1m98B1 ARG 256 HA -0.01 0.04 0.72 -0.75 4.34 4.34 1m98B1 ARG 256 HB2 0.00 0.08 0.29 -0.04 1.90 2.23 1m98B1 ARG 256 HB3 0.01 -0.03 -0.22 -0.04 1.80 1.51 1m98B1 ARG 256 HG2 0.01 -0.00 -0.21 -0.04 1.67 1.43 1m98B1 ARG 256 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 1m98B1 ARG 256 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1m98B1 ARG 256 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.08 1m98B1 GLY 257 H -0.01 0.69 0.39 -0.55 8.43 8.96 1m98B1 GLY 257 HA2 -0.02 0.09 0.66 -0.51 4.01 4.23 1m98B1 GLY 257 HA3 -0.02 -0.01 0.46 -0.51 4.01 3.92 1m98B1 VAL 258 H -0.04 0.58 0.39 -0.55 8.24 8.62 1m98B1 VAL 258 HA 0.02 0.17 0.90 -0.75 4.13 4.46 1m98B1 VAL 258 HB 0.08 0.03 0.05 -0.04 2.12 2.23 1m98B1 VAL 258 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 1m98B1 VAL 258 HG23 0.03 -0.01 0.09 -0.04 0.95 1.02 1m98B1 SER 259 H 0.04 0.26 0.23 -0.55 8.46 8.45 1m98B1 SER 259 HA 0.10 0.18 1.14 -0.75 4.49 5.16 1m98B1 SER 259 HB2 0.01 -0.08 0.03 -0.04 3.95 3.86 1m98B1 SER 259 HB3 0.02 0.03 0.19 -0.04 3.93 4.13 1m98B1 GLU 260 H 0.13 1.06 0.43 -0.55 8.60 9.67 1m98B1 GLU 260 HA 0.06 0.20 1.00 -0.75 4.29 4.80 1m98B1 GLU 260 HB2 0.08 -0.05 0.10 -0.04 2.09 2.18 1m98B1 GLU 260 HB3 0.05 0.06 0.03 -0.04 1.99 2.08 1m98B1 GLU 260 HG2 0.09 0.07 -0.09 -0.04 2.34 2.37 1m98B1 GLU 260 HG3 0.16 -0.10 -0.55 -0.04 2.34 1.80 1m98B1 PRO 261 HA 0.05 0.09 0.70 -0.51 4.44 4.76 1m98B1 PRO 261 HB2 0.04 -0.00 0.11 -0.04 2.28 2.38 1m98B1 PRO 261 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1m98B1 PRO 261 HG2 0.03 0.02 0.12 -0.04 2.03 2.15 1m98B1 PRO 261 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1m98B1 PRO 261 HD2 0.04 0.10 0.27 -0.04 3.68 4.05 1m98B1 PRO 261 HD3 0.04 0.20 0.20 -0.04 3.65 4.04 1m98B1 THR 262 H 0.08 0.42 0.17 -0.55 8.28 8.40 1m98B1 THR 262 HA 0.09 0.16 0.77 -0.75 4.39 4.65 1m98B1 THR 262 HB 0.18 0.12 -0.05 -0.04 4.32 4.52 1m98B1 THR 262 HG23 0.21 -0.06 0.03 -0.04 1.22 1.36 1m98B1 GLU 263 H 0.29 0.08 0.10 -0.55 8.60 8.52 1m98B1 GLU 263 HA 0.10 0.09 0.47 -0.75 4.29 4.20 1m98B1 GLU 263 HB2 0.07 0.02 -0.03 -0.04 2.09 2.12 1m98B1 GLU 263 HB3 0.03 0.02 0.13 -0.04 1.99 2.13 1m98B1 GLU 263 HG2 0.05 0.05 0.05 -0.04 2.34 2.45 1m98B1 GLU 263 HG3 0.24 -0.07 0.12 -0.04 2.34 2.59 1m98B1 ASP 264 H 0.11 0.14 0.15 -0.55 8.40 8.25 1m98B1 ASP 264 HA 0.11 0.05 0.36 -0.75 4.63 4.39 1m98B1 ASP 264 HB2 0.32 -0.01 -0.21 -0.04 2.71 2.77 1m98B1 ASP 264 HB3 0.21 0.04 0.18 -0.04 2.70 3.09 1m98B1 GLY 265 H 0.10 0.12 -0.24 -0.55 8.43 7.87 1m98B1 GLY 265 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1m98B1 GLY 265 HA3 -0.00 -0.00 0.39 -0.51 4.01 3.88 1m98B1 TYR 266 H 0.32 0.41 -0.42 -0.55 8.29 8.06 1m98B1 TYR 266 HA -0.05 0.08 0.61 -0.75 4.56 4.44 1m98B1 TYR 266 HB2 -0.17 0.01 -0.03 -0.04 3.06 2.83 1m98B1 TYR 266 HB3 -0.28 -0.01 -0.00 -0.04 2.98 2.64 1m98B1 TYR 266 HD2 -0.03 0.10 -0.28 -0.04 7.15 6.91 1m98B1 TYR 266 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.68 1m98B1 THR 267 H 0.08 0.76 0.35 -0.55 8.28 8.92 1m98B1 THR 267 HA 0.05 0.14 0.95 -0.75 4.39 4.77 1m98B1 THR 267 HB 0.02 -0.11 0.08 -0.04 4.32 4.26 1m98B1 THR 267 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.03 1m98B1 GLN 268 H 0.06 0.81 0.33 -0.55 8.47 9.11 1m98B1 GLN 268 HA 0.13 0.25 1.09 -0.75 4.36 5.07 1m98B1 GLN 268 HB2 -0.00 0.13 0.24 -0.04 2.15 2.49 1m98B1 GLN 268 HB3 -0.11 -0.02 0.02 -0.04 2.02 1.88 1m98B1 GLN 268 HG2 -0.08 0.04 0.06 -0.04 2.40 2.39 1m98B1 GLN 268 HG3 -0.05 -0.06 -0.04 -0.04 2.39 2.19 1m98B1 GLN 268 HE21 -0.12 -0.00 -0.00 -0.04 6.97 6.81 1m98B1 GLN 268 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1m98B1 ILE 269 H 0.30 0.67 0.27 -0.55 8.25 8.94 1m98B1 ILE 269 HA 0.22 0.31 1.13 -0.75 4.18 5.08 1m98B1 ILE 269 HB 0.08 -0.05 0.10 -0.04 1.89 1.97 1m98B1 ILE 269 HG12 0.03 0.00 -0.01 -0.04 1.49 1.47 1m98B1 ILE 269 HG13 0.07 -0.08 -0.57 -0.04 1.21 0.58 1m98B1 ILE 269 HG23 -0.02 -0.00 -0.30 -0.04 0.93 0.57 1m98B1 ILE 269 HD13 -0.09 -0.02 -0.09 -0.04 0.88 0.64 1m98B1 LYS 270 H -0.08 0.60 0.37 -0.55 8.42 8.76 1m98B1 LYS 270 HA -0.18 0.30 1.29 -0.75 4.32 4.98 1m98B1 LYS 270 HB2 -2.63 -0.05 0.02 -0.04 1.87 -0.84 1m98B1 LYS 270 HB3 -0.90 -0.04 0.19 -0.04 1.79 1.00 1m98B1 LYS 270 HG2 -0.24 0.04 -0.24 -0.04 1.46 0.98 1m98B1 LYS 270 HG3 -0.35 0.05 0.01 -0.04 1.46 1.13 1m98B1 LYS 270 HD2 -0.54 -0.03 -0.02 -0.04 1.69 1.05 1m98B1 LYS 270 HD3 -0.39 -0.03 -0.04 -0.04 1.68 1.18 1m98B1 LYS 270 HE2 -0.10 0.07 -0.11 -0.04 2.99 2.81 1m98B1 LYS 270 HE3 -0.10 -0.02 -0.08 -0.04 2.99 2.75 1m98B1 VAL 271 H 0.11 0.76 0.47 -0.55 8.24 9.02 1m98B1 VAL 271 HA 0.04 0.28 1.18 -0.75 4.13 4.87 1m98B1 VAL 271 HB 0.27 -0.06 0.10 -0.04 2.12 2.38 1m98B1 VAL 271 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 1m98B1 VAL 271 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.62 1m98B1 THR 272 H 0.10 0.68 0.50 -0.55 8.28 9.01 1m98B1 THR 272 HA 0.22 0.23 1.11 -0.75 4.39 5.21 1m98B1 THR 272 HB 0.05 -0.01 0.26 -0.04 4.32 4.58 1m98B1 THR 272 HG23 0.00 0.01 -0.13 -0.04 1.22 1.05 1m98B1 GLY 273 H 0.17 0.80 0.38 -0.55 8.43 9.24 1m98B1 GLY 273 HA2 0.12 0.03 0.42 -0.51 4.01 4.08 1m98B1 GLY 273 HA3 0.25 0.02 0.65 -0.51 4.01 4.43 1m98B1 LYS 274 H 0.17 0.53 0.24 -0.55 8.42 8.81 1m98B1 LYS 274 HA 0.06 0.42 1.05 -0.75 4.32 5.09 1m98B1 LYS 274 HB2 0.08 0.02 0.08 -0.04 1.87 2.01 1m98B1 LYS 274 HB3 0.06 -0.00 -0.01 -0.04 1.79 1.80 1m98B1 LYS 274 HG2 0.06 -0.07 -0.08 -0.04 1.46 1.33 1m98B1 LYS 274 HG3 0.04 0.02 -0.03 -0.04 1.46 1.45 1m98B1 LYS 274 HD2 0.03 -0.05 -0.17 -0.04 1.69 1.46 1m98B1 LYS 274 HD3 0.03 0.04 -0.25 -0.04 1.68 1.46 1m98B1 LYS 274 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 1m98B1 LYS 274 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1m98B1 VAL 275 H 0.05 0.52 0.34 -0.55 8.24 8.60 1m98B1 VAL 275 HA 0.15 0.30 0.92 -0.75 4.13 4.75 1m98B1 VAL 275 HB 0.03 -0.07 0.02 -0.04 2.12 2.06 1m98B1 VAL 275 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 1m98B1 VAL 275 HG23 0.21 -0.03 -0.21 -0.04 0.95 0.88 1m98B1 GLN 276 H 0.10 0.65 0.33 -0.55 8.47 9.00 1m98B1 GLN 276 HA 0.09 0.21 1.08 -0.75 4.36 4.97 1m98B1 GLN 276 HB2 0.06 -0.06 0.05 -0.04 2.15 2.16 1m98B1 GLN 276 HB3 0.07 0.15 -0.06 -0.04 2.02 2.14 1m98B1 GLN 276 HG2 0.06 0.18 -0.05 -0.04 2.40 2.55 1m98B1 GLN 276 HG3 0.06 -0.10 -0.18 -0.04 2.39 2.13 1m98B1 GLN 276 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 1m98B1 GLN 276 HE22 0.04 0.01 -0.10 -0.04 7.69 7.60 1m98B1 THR 277 H 0.15 0.22 0.19 -0.55 8.28 8.29 1m98B1 THR 277 HA 0.12 0.26 0.82 -0.75 4.39 4.83 1m98B1 THR 277 HB 0.19 0.06 0.01 -0.04 4.32 4.54 1m98B1 THR 277 HG23 0.34 -0.02 0.02 -0.04 1.22 1.52 1m98B1 PRO 278 HA -0.08 0.06 0.43 -0.51 4.44 4.34 1m98B1 PRO 278 HB2 -0.46 -0.01 -0.04 -0.04 2.28 1.73 1m98B1 PRO 278 HB3 -0.21 0.03 0.13 -0.04 2.02 1.93 1m98B1 PRO 278 HG2 -0.11 0.09 0.07 -0.04 2.03 2.04 1m98B1 PRO 278 HG3 -0.06 0.39 0.13 -0.04 2.03 2.44 1m98B1 PRO 278 HD2 0.09 0.04 0.18 -0.04 3.68 3.95 1m98B1 PRO 278 HD3 0.05 0.23 0.19 -0.04 3.65 4.08 1m98B1 TRP 279 H 0.16 0.08 -0.36 -0.55 7.97 7.30 1m98B1 TRP 279 HA -0.29 0.16 0.55 -0.75 4.62 4.29 1m98B1 TRP 279 HB2 -0.00 -0.04 0.01 -0.04 3.23 3.16 1m98B1 TRP 279 HB3 -0.56 0.03 0.05 -0.04 3.23 2.71 1m98B1 TRP 279 HD1 0.00 -0.01 -0.01 -0.04 7.22 7.17 1m98B1 TRP 279 HE1 -0.03 -0.02 -0.01 -0.04 10.20 10.10 1m98B1 TRP 279 HE3 -0.34 0.01 0.08 -0.04 7.59 7.31 1m98B1 TRP 279 HZ2 -0.06 0.02 0.08 -0.04 7.44 7.45 1m98B1 TRP 279 HZ3 -0.29 0.04 -0.00 -0.04 7.13 6.83 1m98B1 TRP 279 HH2 -0.09 -0.06 -0.01 -0.04 7.19 6.99 1m98B1 PHE 280 H 0.17 0.38 -0.25 -0.55 8.34 8.10 1m98B1 PHE 280 HA 0.07 0.28 0.83 -0.75 4.62 5.04 1m98B1 PHE 280 HB2 0.08 -0.01 -0.09 -0.04 3.15 3.09 1m98B1 PHE 280 HB3 0.05 -0.05 -0.10 -0.04 3.06 2.91 1m98B1 PHE 280 HD2 0.10 0.01 -0.33 -0.04 7.28 7.02 1m98B1 PHE 280 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.18 1m98B1 PHE 280 HZ 0.05 0.00 -0.08 -0.04 7.32 7.25 1m98B1 GLY 281 H 0.08 0.21 0.14 -0.55 8.43 8.31 1m98B1 GLY 281 HA2 0.04 0.06 0.27 -0.51 4.01 3.88 1m98B1 GLY 281 HA3 0.03 0.00 0.45 -0.51 4.01 3.98 1m98B1 GLY 282 H 0.04 0.15 0.21 -0.55 8.43 8.28 1m98B1 GLY 282 HA2 0.04 0.07 0.26 -0.51 4.01 3.87 1m98B1 GLY 282 HA3 0.03 0.00 0.32 -0.51 4.01 3.86 1m98B1 ASN 283 H 0.09 0.52 -0.47 -0.55 8.53 8.14 1m98B1 ASN 283 HA 0.04 0.07 0.48 -0.75 4.76 4.60 1m98B1 ASN 283 HB2 0.17 0.21 0.06 -0.04 2.88 3.29 1m98B1 ASN 283 HB3 0.07 -0.09 0.17 -0.04 2.79 2.91 1m98B1 ASN 283 HD21 0.06 -0.08 0.03 -0.04 7.03 7.00 1m98B1 ASN 283 HD22 0.13 0.24 0.14 -0.04 7.74 8.20 1m98B1 VAL 284 H 0.07 0.38 -0.42 -0.55 8.24 7.72 1m98B1 VAL 284 HA -0.03 0.09 0.42 -0.75 4.13 3.85 1m98B1 VAL 284 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 1m98B1 VAL 284 HG13 -0.09 -0.03 -0.30 -0.04 0.97 0.50 1m98B1 VAL 284 HG23 -0.30 0.01 -0.24 -0.04 0.95 0.38 1m98B1 GLY 285 H -0.00 0.18 0.01 -0.55 8.43 8.07 1m98B1 GLY 285 HA2 0.03 0.24 0.87 -0.51 4.01 4.65 1m98B1 GLY 285 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1m98B1 MET 286 H 0.03 0.63 0.19 -0.55 8.47 8.77 1m98B1 MET 286 HA -0.01 -0.04 0.80 -0.75 4.52 4.51 1m98B1 MET 286 HB2 0.01 0.11 0.20 -0.04 2.15 2.42 1m98B1 MET 286 HB3 -0.03 0.02 -0.04 -0.04 2.03 1.94 1m98B1 MET 286 HG2 -0.00 -0.10 0.07 -0.04 2.63 2.55 1m98B1 MET 286 HG3 0.02 0.03 -0.01 -0.04 2.56 2.56 1m98B1 MET 286 HE3 0.06 0.01 -0.12 -0.04 2.10 2.01 1m98B1 ASN 287 H -0.02 0.10 0.18 -0.55 8.53 8.24 1m98B1 ASN 287 HA -0.01 0.26 0.84 -0.75 4.76 5.09 1m98B1 ASN 287 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 1m98B1 ASN 287 HB3 -0.02 0.03 -0.02 -0.04 2.79 2.74 1m98B1 ASN 287 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 1m98B1 ASN 287 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1m98B1 ILE 288 H -0.08 0.84 0.42 -0.55 8.25 8.88 1m98B1 ILE 288 HA -0.26 0.33 1.06 -0.75 4.18 4.55 1m98B1 ILE 288 HB -0.48 -0.04 -0.24 -0.04 1.89 1.09 1m98B1 ILE 288 HG12 -0.13 -0.01 -0.64 -0.04 1.49 0.66 1m98B1 ILE 288 HG13 -0.19 -0.02 -0.21 -0.04 1.21 0.74 1m98B1 ILE 288 HG23 -1.27 -0.01 -0.27 -0.04 0.93 -0.67 1m98B1 ILE 288 HD13 -0.20 0.04 -0.21 -0.04 0.88 0.47 1m98B1 ALA 289 H -0.39 0.55 0.31 -0.55 8.40 8.33 1m98B1 ALA 289 HA -0.03 0.29 1.00 -0.75 4.34 4.85 1m98B1 ALA 289 HB3 -0.10 -0.01 -0.02 -0.04 1.41 1.24 1m98B1 TRP 290 H 0.42 0.65 0.34 -0.55 7.97 8.83 1m98B1 TRP 290 HA -0.23 0.40 1.11 -0.75 4.62 5.15 1m98B1 TRP 290 HB2 -0.02 -0.09 0.14 -0.04 3.23 3.22 1m98B1 TRP 290 HB3 -0.61 -0.01 -0.04 -0.04 3.23 2.54 1m98B1 TRP 290 HD1 -0.26 0.01 -0.13 -0.04 7.22 6.80 1m98B1 TRP 290 HE1 0.26 0.01 -0.15 -0.04 10.20 10.29 1m98B1 TRP 290 HE3 -0.00 0.12 -0.28 -0.04 7.59 7.39 1m98B1 TRP 290 HZ2 0.10 0.01 -0.18 -0.04 7.44 7.34 1m98B1 TRP 290 HZ3 0.02 -0.06 -0.48 -0.04 7.13 6.57 1m98B1 TRP 290 HH2 0.05 0.05 -0.34 -0.04 7.19 6.91 1m98B1 ARG 291 H -0.18 0.74 0.28 -0.55 8.46 8.75 1m98B1 ARG 291 HA 0.04 0.14 0.91 -0.75 4.34 4.68 1m98B1 ARG 291 HB2 0.00 -0.06 0.17 -0.04 1.90 1.97 1m98B1 ARG 291 HB3 0.24 0.03 -0.05 -0.04 1.80 1.98 1m98B1 ARG 291 HG2 0.04 -0.03 -0.07 -0.04 1.67 1.57 1m98B1 ARG 291 HG3 -0.03 -0.08 -0.29 -0.04 1.67 1.23 1m98B1 ARG 291 HD2 0.24 0.26 -0.09 -0.04 3.22 3.59 1m98B1 ARG 291 HD3 0.12 -0.01 -0.04 -0.04 3.22 3.25 1m98B1 PHE 292 H 0.30 0.64 0.30 -0.55 8.34 9.02 1m98B1 PHE 292 HA -0.04 0.21 0.95 -0.75 4.62 4.98 1m98B1 PHE 292 HB2 -0.01 0.08 0.20 -0.04 3.15 3.38 1m98B1 PHE 292 HB3 -0.04 -0.05 -0.15 -0.04 3.06 2.78 1m98B1 PHE 292 HD2 -0.14 0.08 -0.10 -0.04 7.28 7.08 1m98B1 PHE 292 HE2 -0.54 0.02 -0.12 -0.04 7.38 6.69 1m98B1 PHE 292 HZ -1.54 0.02 -0.11 -0.04 7.32 5.66 1m98B1 LEU 293 H 0.20 0.67 0.38 -0.55 8.37 9.06 1m98B1 LEU 293 HA 0.14 0.25 1.07 -0.75 4.35 5.06 1m98B1 LEU 293 HB2 0.21 0.06 -0.06 -0.04 1.64 1.81 1m98B1 LEU 293 HB3 0.27 -0.06 0.25 -0.04 1.64 2.06 1m98B1 LEU 293 HG -0.07 -0.00 -0.02 -0.04 1.64 1.51 1m98B1 LEU 293 HD13 0.13 -0.04 -0.17 -0.04 0.93 0.81 1m98B1 LEU 293 HD23 -0.24 0.02 -0.01 -0.04 0.89 0.63 1m98B1 LEU 294 H 0.12 0.89 0.37 -0.55 8.37 9.20 1m98B1 LEU 294 HA 0.13 0.16 1.17 -0.75 4.35 5.06 1m98B1 LEU 294 HB2 0.01 -0.05 0.12 -0.04 1.64 1.69 1m98B1 LEU 294 HB3 -0.02 0.04 -0.08 -0.04 1.64 1.53 1m98B1 LEU 294 HG 0.04 -0.03 -0.24 -0.04 1.64 1.37 1m98B1 LEU 294 HD13 -0.13 0.01 -0.10 -0.04 0.93 0.67 1m98B1 LEU 294 HD23 0.01 0.03 -0.35 -0.04 0.89 0.53 1m98B1 ASN 295 H 0.02 0.46 0.26 -0.55 8.53 8.72 1m98B1 ASN 295 HA -1.27 0.17 0.62 -0.75 4.76 3.52 1m98B1 ASN 295 HB2 -0.49 0.08 0.17 -0.04 2.88 2.60 1m98B1 ASN 295 HB3 -0.10 0.01 0.10 -0.04 2.79 2.76 1m98B1 ASN 295 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 1m98B1 ASN 295 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.70 1m98B1 PRO 296 HA -0.17 0.36 0.49 -0.51 4.44 4.61 1m98B1 PRO 296 HB2 -0.12 -0.01 0.02 -0.04 2.28 2.14 1m98B1 PRO 296 HB3 -0.14 0.09 0.13 -0.04 2.02 2.06 1m98B1 PRO 296 HG2 -0.21 -0.04 0.06 -0.04 2.03 1.80 1m98B1 PRO 296 HG3 -0.21 0.10 0.09 -0.04 2.03 1.97 1m98B1 PRO 296 HD2 -0.79 -0.00 0.23 -0.04 3.68 3.08 1m98B1 PRO 296 HD3 -1.10 0.24 0.08 -0.04 3.65 2.82 1m98B1 GLU 297 H -0.16 -0.02 -0.50 -0.55 8.60 7.38 1m98B1 GLU 297 HA -0.06 0.23 0.78 -0.75 4.29 4.48 1m98B1 GLU 297 HB2 -0.06 -0.10 0.03 -0.04 2.09 1.93 1m98B1 GLU 297 HB3 -0.03 0.05 0.12 -0.04 1.99 2.09 1m98B1 GLU 297 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1m98B1 GLU 297 HG3 -0.04 0.07 0.00 -0.04 2.34 2.33 1m98B1 ASN 298 H -0.10 0.84 -0.21 -0.55 8.53 8.52 1m98B1 ASN 298 HA -0.06 0.06 0.23 -0.75 4.76 4.23 1m98B1 ASN 298 HB2 -0.05 0.17 -0.07 -0.04 2.88 2.89 1m98B1 ASN 298 HB3 -0.06 -0.15 0.19 -0.04 2.79 2.73 1m98B1 ASN 298 HD21 -0.04 0.00 -0.07 -0.04 7.03 6.88 1m98B1 ASN 298 HD22 -0.05 0.04 -0.24 -0.04 7.74 7.46 1m98B1 LYS 299 H -0.04 -0.12 -0.49 -0.55 8.42 7.22 1m98B1 LYS 299 HA -0.01 0.30 0.62 -0.75 4.32 4.47 1m98B1 LYS 299 HB2 0.00 -0.07 -0.06 -0.04 1.87 1.70 1m98B1 LYS 299 HB3 0.06 -0.13 -0.14 -0.04 1.79 1.54 1m98B1 LYS 299 HG2 0.06 -0.07 -0.22 -0.04 1.46 1.19 1m98B1 LYS 299 HG3 0.06 0.16 -0.43 -0.04 1.46 1.21 1m98B1 LYS 299 HD2 0.01 0.06 -0.06 -0.04 1.69 1.65 1m98B1 LYS 299 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 1m98B1 LYS 299 HE2 0.05 -0.11 -0.05 -0.04 2.99 2.83 1m98B1 LYS 299 HE3 0.06 0.36 0.01 -0.04 2.99 3.38 1m98B1 VAL 300 H -0.05 0.71 0.32 -0.55 8.24 8.67 1m98B1 VAL 300 HA 0.07 0.09 0.69 -0.75 4.13 4.22 1m98B1 VAL 300 HB -0.62 -0.02 0.12 -0.04 2.12 1.56 1m98B1 VAL 300 HG13 -0.15 0.00 -0.28 -0.04 0.97 0.50 1m98B1 VAL 300 HG23 -0.17 0.05 -0.06 -0.04 0.95 0.73 1m98B1 PHE 301 H 0.29 0.61 0.50 -0.55 8.34 9.19 1m98B1 PHE 301 HA 0.18 0.01 0.67 -0.75 4.62 4.72 1m98B1 PHE 301 HB2 0.21 -0.09 0.03 -0.04 3.15 3.26 1m98B1 PHE 301 HB3 0.21 0.16 0.07 -0.04 3.06 3.45 1m98B1 PHE 301 HD2 0.11 -0.04 -0.12 -0.04 7.28 7.19 1m98B1 PHE 301 HE2 0.07 -0.01 -0.34 -0.04 7.38 7.07 1m98B1 PHE 301 HZ 0.06 -0.09 -0.12 -0.04 7.32 7.13 1m98B1 PHE 302 H 0.21 0.22 0.26 -0.55 8.34 8.48 1m98B1 PHE 302 HA -0.04 0.28 0.62 -0.75 4.62 4.73 1m98B1 PHE 302 HB2 -0.43 0.06 -0.11 -0.04 3.15 2.62 1m98B1 PHE 302 HB3 -0.09 -0.07 0.01 -0.04 3.06 2.87 1m98B1 PHE 302 HD2 -0.09 -0.01 -0.16 -0.04 7.28 6.98 1m98B1 PHE 302 HE2 -0.05 0.06 -0.26 -0.04 7.38 7.08 1m98B1 PHE 302 HZ -0.06 0.05 -0.15 -0.04 7.32 7.12 1m98B1 VAL 303 H -0.58 0.49 0.28 -0.55 8.24 7.88 1m98B1 VAL 303 HA -0.57 0.44 1.05 -0.75 4.13 4.29 1m98B1 VAL 303 HB -0.45 -0.08 -0.11 -0.04 2.12 1.44 1m98B1 VAL 303 HG13 0.09 0.00 0.00 -0.04 0.97 1.02 1m98B1 VAL 303 HG23 -1.00 0.01 -0.28 -0.04 0.95 -0.37 1m98B1 ALA 304 H -0.46 0.58 0.32 -0.55 8.40 8.30 1m98B1 ALA 304 HA -0.34 0.19 0.97 -0.75 4.34 4.40 1m98B1 ALA 304 HB3 -0.07 0.01 0.04 -0.04 1.41 1.34 1m98B1 ILE 305 H -0.21 0.69 0.22 -0.55 8.25 8.39 1m98B1 ILE 305 HA -0.45 0.32 1.03 -0.75 4.18 4.33 1m98B1 ILE 305 HB -0.17 0.00 0.19 -0.04 1.89 1.87 1m98B1 ILE 305 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.37 1m98B1 ILE 305 HG13 -0.26 0.02 -0.12 -0.04 1.21 0.81 1m98B1 ILE 305 HG23 -0.47 -0.01 -0.13 -0.04 0.93 0.27 1m98B1 ILE 305 HD13 -0.03 -0.07 -0.42 -0.04 0.88 0.31 1m98B1 ASP 306 H -0.34 0.67 0.22 -0.55 8.40 8.40 1m98B1 ASP 306 HA -0.34 0.15 1.07 -0.75 4.63 4.76 1m98B1 ASP 306 HB2 -0.17 -0.06 -0.09 -0.04 2.71 2.35 1m98B1 ASP 306 HB3 -0.16 0.02 -0.11 -0.04 2.70 2.41 1m98B1 LEU 307 H -0.43 0.13 0.18 -0.55 8.37 7.70 1m98B1 LEU 307 HA -0.14 0.22 0.71 -0.75 4.35 4.39 1m98B1 LEU 307 HB2 -0.19 0.01 0.13 -0.04 1.64 1.54 1m98B1 LEU 307 HB3 0.06 -0.09 0.14 -0.04 1.64 1.71 1m98B1 LEU 307 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 1m98B1 LEU 307 HD13 0.15 0.00 -0.09 -0.04 0.93 0.95 1m98B1 LEU 307 HD23 -0.02 0.04 0.05 -0.04 0.89 0.92 1m98B1 LEU 308 H -0.07 0.64 0.24 -0.55 8.37 8.64 1m98B1 LEU 308 HA -0.02 0.15 0.81 -0.75 4.35 4.53 1m98B1 LEU 308 HB2 -0.03 -0.03 -0.10 -0.04 1.64 1.44 1m98B1 LEU 308 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 1m98B1 LEU 308 HG -0.11 0.10 -0.32 -0.04 1.64 1.27 1m98B1 LEU 308 HD13 -0.05 -0.01 -0.42 -0.04 0.93 0.42 1m98B1 LEU 308 HD23 -0.05 -0.01 -0.27 -0.04 0.89 0.52 1m98B1 ALA 309 H 0.01 0.71 0.25 -0.55 8.40 8.82 1m98B1 ALA 309 HA 0.03 -0.03 0.26 -0.75 4.34 3.85 1m98B1 ALA 309 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 1m98B1 SER 310 H 0.00 0.23 -0.02 -0.55 8.46 8.13 1m98B1 SER 310 HA 0.00 0.19 0.52 -0.75 4.49 4.45 1m98B1 SER 310 HB2 0.00 0.02 0.17 -0.04 3.95 4.11 1m98B1 SER 310 HB3 0.00 0.19 -0.03 -0.04 3.93 4.05 1m98B1 PRO 311 HA 0.00 0.10 0.47 -0.51 4.44 4.50 1m98B1 PRO 311 HB2 0.00 0.05 0.05 -0.04 2.28 2.35 1m98B1 PRO 311 HB3 0.01 0.08 0.13 -0.04 2.02 2.19 1m98B1 PRO 311 HG2 0.00 0.10 0.11 -0.04 2.03 2.20 1m98B1 PRO 311 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 1m98B1 PRO 311 HD2 0.00 0.13 0.24 -0.04 3.68 4.02 1m98B1 PRO 311 HD3 -0.00 0.17 0.24 -0.04 3.65 4.02 1m98B1 LYS 312 H 0.00 0.12 -0.34 -0.55 8.42 7.65 1m98B1 LYS 312 HA 0.01 0.10 0.31 -0.75 4.32 3.99 1m98B1 LYS 312 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 1m98B1 LYS 312 HB3 0.01 0.00 -0.02 -0.04 1.79 1.73 1m98B1 LYS 312 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 1m98B1 LYS 312 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1m98B1 LYS 312 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1m98B1 LYS 312 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 1m98B1 LYS 312 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1m98B1 LYS 312 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1m98B1 GLU 313 H 0.00 0.44 -0.34 -0.55 8.60 8.16 1m98B1 GLU 313 HA 0.01 0.12 0.55 -0.75 4.29 4.21 1m98B1 GLU 313 HB2 -0.00 0.08 0.07 -0.04 2.09 2.20 1m98B1 GLU 313 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 1m98B1 GLU 313 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 1m98B1 GLU 313 HG3 0.01 0.11 0.18 -0.04 2.34 2.60 1m98B1 LEU 314 H 0.01 0.41 -0.29 -0.55 8.37 7.95 1m98B1 LEU 314 HA 0.01 0.01 0.35 -0.75 4.35 3.97 1m98B1 LEU 314 HB2 0.01 0.20 0.15 -0.04 1.64 1.96 1m98B1 LEU 314 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 1m98B1 LEU 314 HG 0.01 -0.09 0.13 -0.04 1.64 1.65 1m98B1 LEU 314 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1m98B1 LEU 314 HD23 0.03 0.01 0.06 -0.04 0.89 0.95 1m98B1 LEU 315 H 0.01 0.19 -0.59 -0.55 8.37 7.43 1m98B1 LEU 315 HA 0.01 0.30 0.84 -0.75 4.35 4.74 1m98B1 LEU 315 HB2 0.01 -0.04 -0.16 -0.04 1.64 1.41 1m98B1 LEU 315 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 1m98B1 LEU 315 HG 0.01 0.00 0.02 -0.04 1.64 1.63 1m98B1 LEU 315 HD13 0.01 0.05 -0.06 -0.04 0.93 0.89 1m98B1 LEU 315 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83