============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 8 1.000 52.502 12.413 24.030 -99.200 -91.000 PHE 16 1.000 58.043 10.843 21.828 -99.200 -91.000 HIS 20 0.900 62.282 7.059 19.833 -99.200 -91.000 HIS 40 0.900 47.207 2.031 27.874 -99.200 -91.000 TYR 44 0.840 49.604 -1.440 24.611 -99.200 -91.000 TYR 48 0.840 49.491 5.638 11.992 -99.200 -91.000 HIS 49 0.900 47.792 -2.083 14.680 -99.200 -91.000 PHE 51 1.000 57.602 4.280 21.125 -99.200 -91.000 TYR 57 0.840 53.497 5.745 34.631 -99.200 -91.000 TYR 61 0.840 61.925 13.681 34.881 -99.200 -91.000 TYR 63 0.840 61.617 7.586 33.508 -99.200 -91.000 TRP 82 1.040 57.019 25.918 26.263 -99.200 -91.000 TRP6 82 1.020 56.544 23.668 25.695 -99.200 -91.000 PHE 97 1.000 46.449 27.102 23.882 -99.200 -91.000 HIS 106 0.900 53.175 27.061 23.852 -99.200 -91.000 HIS 133 0.900 61.244 23.626 1.191 -99.200 -91.000 TYR 136 0.840 62.490 29.209 9.073 -99.200 -91.000 HIS 141 0.900 59.424 34.112 7.701 -99.200 -91.000 HIS 142 0.900 61.032 35.059 15.440 -99.200 -91.000 PHE 165 1.000 50.001 19.989 -18.275 -99.200 -91.000 HIS 176 0.900 40.405 14.434 6.036 -99.200 -91.000 TYR 178 0.840 35.977 7.899 12.199 -99.200 -91.000 HIS 189 0.900 31.014 20.411 16.029 -99.200 -91.000 PHE 224 1.000 42.308 24.482 -5.281 -99.200 -91.000 TYR 272 0.840 52.683 8.425 -11.819 -99.200 -91.000 HIS 287 0.900 56.007 9.429 -0.811 -99.200 -91.000 PHE 306 1.000 39.763 10.858 -8.475 -99.200 -91.000 TRP 308 1.040 44.863 6.925 -3.014 -99.200 -91.000 TRP6 308 1.020 42.868 6.095 -2.087 -99.200 -91.000 TYR 309 0.840 44.744 14.114 2.249 -99.200 -91.000 TRP 313 1.040 53.742 7.515 9.152 -99.200 -91.000 TRP6 313 1.020 54.254 7.166 11.434 -99.200 -91.000 TYR 315 0.840 49.956 18.259 9.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cerR1 MET 1 HA 0.02 0.01 0.20 -0.75 4.52 4.00 1cerR1 LYS 2 H 0.03 0.49 0.35 -0.55 8.42 8.75 1cerR1 LYS 2 HA 0.02 0.22 1.07 -0.75 4.32 4.87 1cerR1 LYS 2 HB2 0.06 -0.01 -0.12 -0.04 1.87 1.76 1cerR1 LYS 2 HB3 0.05 0.10 0.03 -0.04 1.79 1.93 1cerR1 LYS 2 HG2 0.03 -0.01 -0.29 -0.04 1.46 1.15 1cerR1 LYS 2 HG3 0.04 0.08 0.03 -0.04 1.46 1.57 1cerR1 LYS 2 HD2 0.05 0.02 -0.09 -0.04 1.69 1.62 1cerR1 LYS 2 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.62 1cerR1 LYS 2 HE2 0.04 0.04 0.02 -0.04 2.99 3.05 1cerR1 LYS 2 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1cerR1 VAL 3 H 0.02 0.45 0.28 -0.55 8.24 8.44 1cerR1 VAL 3 HA -0.03 0.21 0.75 -0.75 4.13 4.31 1cerR1 VAL 3 HB 0.01 -0.05 0.02 -0.04 2.12 2.05 1cerR1 VAL 3 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.86 1cerR1 VAL 3 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 1cerR1 GLY 4 H -0.09 0.57 0.37 -0.55 8.43 8.74 1cerR1 GLY 4 HA2 0.25 0.14 1.09 -0.51 4.01 4.98 1cerR1 GLY 4 HA3 0.44 -0.03 0.27 -0.51 4.01 4.18 1cerR1 ILE 5 H 0.36 0.54 0.21 -0.55 8.25 8.81 1cerR1 ILE 5 HA 0.09 0.13 1.08 -0.75 4.18 4.73 1cerR1 ILE 5 HB 0.23 -0.03 0.12 -0.04 1.89 2.17 1cerR1 ILE 5 HG12 0.12 0.05 -0.10 -0.04 1.49 1.52 1cerR1 ILE 5 HG13 0.20 0.00 -0.40 -0.04 1.21 0.97 1cerR1 ILE 5 HG23 0.26 -0.02 -0.26 -0.04 0.93 0.87 1cerR1 ILE 5 HD13 0.34 0.01 -0.08 -0.04 0.88 1.11 1cerR1 ASN 6 H 0.13 0.59 0.19 -0.55 8.53 8.89 1cerR1 ASN 6 HA 0.32 0.09 0.95 -0.75 4.76 5.37 1cerR1 ASN 6 HB2 0.70 0.05 -0.08 -0.04 2.88 3.51 1cerR1 ASN 6 HB3 0.22 -0.07 0.09 -0.04 2.79 3.00 1cerR1 ASN 6 HD21 0.54 0.05 -0.13 -0.04 7.03 7.45 1cerR1 ASN 6 HD22 0.56 -0.06 -0.08 -0.04 7.74 8.11 1cerR1 GLY 7 H 0.19 0.74 0.14 -0.55 8.43 8.96 1cerR1 GLY 7 HA2 0.15 -0.03 0.37 -0.51 4.01 3.99 1cerR1 GLY 7 HA3 0.14 0.05 0.55 -0.51 4.01 4.24 1cerR1 PHE 8 H 0.25 0.13 0.19 -0.55 8.34 8.36 1cerR1 PHE 8 HA 0.04 0.18 0.56 -0.75 4.62 4.65 1cerR1 PHE 8 HB2 0.01 0.03 0.02 -0.04 3.15 3.18 1cerR1 PHE 8 HB3 -0.00 -0.04 0.08 -0.04 3.06 3.05 1cerR1 PHE 8 HD2 -0.02 -0.05 -0.08 -0.04 7.28 7.09 1cerR1 PHE 8 HE2 -0.17 0.08 -0.11 -0.04 7.38 7.14 1cerR1 PHE 8 HZ -0.65 0.07 -0.09 -0.04 7.32 6.60 1cerR1 GLY 9 H 0.08 0.15 -0.57 -0.55 8.43 7.54 1cerR1 GLY 9 HA2 -0.01 0.14 0.20 -0.51 4.01 3.83 1cerR1 GLY 9 HA3 0.02 -0.03 0.37 -0.51 4.01 3.87 1cerR1 ARG 10 H 0.02 0.12 0.15 -0.55 8.46 8.21 1cerR1 ARG 10 HA 0.03 0.16 0.47 -0.75 4.34 4.25 1cerR1 ARG 10 HB2 0.05 -0.09 0.21 -0.04 1.90 2.04 1cerR1 ARG 10 HB3 0.09 0.05 0.07 -0.04 1.80 1.97 1cerR1 ARG 10 HG2 0.04 -0.04 0.14 -0.04 1.67 1.78 1cerR1 ARG 10 HG3 0.07 0.00 0.10 -0.04 1.67 1.80 1cerR1 ARG 10 HD2 0.04 0.03 0.02 -0.04 3.22 3.28 1cerR1 ARG 10 HD3 0.06 0.03 0.04 -0.04 3.22 3.31 1cerR1 ILE 11 H 0.05 0.09 0.03 -0.55 8.25 7.87 1cerR1 ILE 11 HA 0.07 0.12 0.48 -0.75 4.18 4.10 1cerR1 ILE 11 HB 0.07 -0.01 0.13 -0.04 1.89 2.04 1cerR1 ILE 11 HG12 0.04 -0.11 0.11 -0.04 1.49 1.49 1cerR1 ILE 11 HG13 0.01 0.07 0.08 -0.04 1.21 1.32 1cerR1 ILE 11 HG23 0.16 0.03 -0.11 -0.04 0.93 0.97 1cerR1 ILE 11 HD13 0.14 0.03 0.10 -0.04 0.88 1.10 1cerR1 GLY 12 H 0.04 -0.01 -0.31 -0.55 8.43 7.61 1cerR1 GLY 12 HA2 0.09 0.02 0.29 -0.51 4.01 3.90 1cerR1 GLY 12 HA3 0.07 0.19 0.23 -0.51 4.01 3.99 1cerR1 ARG 13 H -0.17 0.80 -0.31 -0.55 8.46 8.22 1cerR1 ARG 13 HA -0.26 0.02 0.38 -0.75 4.34 3.72 1cerR1 ARG 13 HB2 -0.17 0.03 0.09 -0.04 1.90 1.81 1cerR1 ARG 13 HB3 -0.24 0.00 0.02 -0.04 1.80 1.55 1cerR1 ARG 13 HG2 -2.06 -0.13 -0.03 -0.04 1.67 -0.60 1cerR1 ARG 13 HG3 -0.73 0.38 0.07 -0.04 1.67 1.34 1cerR1 ARG 13 HD2 -0.43 -0.00 -0.22 -0.04 3.22 2.53 1cerR1 ARG 13 HD3 -0.54 -0.07 -0.04 -0.04 3.22 2.54 1cerR1 GLN 14 H 0.03 0.38 -0.17 -0.55 8.47 8.16 1cerR1 GLN 14 HA 0.14 0.10 0.42 -0.75 4.36 4.26 1cerR1 GLN 14 HB2 -0.07 0.03 0.03 -0.04 2.15 2.09 1cerR1 GLN 14 HB3 -0.06 -0.03 0.02 -0.04 2.02 1.90 1cerR1 GLN 14 HG2 0.09 0.37 0.14 -0.04 2.40 2.96 1cerR1 GLN 14 HG3 0.13 -0.16 -0.10 -0.04 2.39 2.22 1cerR1 GLN 14 HE21 0.24 -0.02 -0.03 -0.04 6.97 7.12 1cerR1 GLN 14 HE22 0.18 -0.03 0.04 -0.04 7.69 7.84 1cerR1 VAL 15 H 0.01 0.64 -0.06 -0.55 8.24 8.27 1cerR1 VAL 15 HA -0.15 0.06 0.42 -0.75 4.13 3.71 1cerR1 VAL 15 HB 0.05 0.10 0.15 -0.04 2.12 2.38 1cerR1 VAL 15 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 1cerR1 VAL 15 HG23 -0.03 0.05 0.06 -0.04 0.95 0.99 1cerR1 PHE 16 H 0.22 0.55 -0.16 -0.55 8.34 8.40 1cerR1 PHE 16 HA 0.10 -0.04 0.19 -0.75 4.62 4.10 1cerR1 PHE 16 HB2 0.24 -0.03 0.04 -0.04 3.15 3.36 1cerR1 PHE 16 HB3 0.11 0.18 0.10 -0.04 3.06 3.41 1cerR1 PHE 16 HD2 0.19 0.02 -0.26 -0.04 7.28 7.19 1cerR1 PHE 16 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.25 1cerR1 PHE 16 HZ 0.00 0.03 -0.07 -0.04 7.32 7.25 1cerR1 ARG 17 H 0.31 0.47 -0.23 -0.55 8.46 8.46 1cerR1 ARG 17 HA 0.46 0.02 0.50 -0.75 4.34 4.57 1cerR1 ARG 17 HB2 0.26 0.04 0.15 -0.04 1.90 2.31 1cerR1 ARG 17 HB3 0.34 -0.02 -0.06 -0.04 1.80 2.01 1cerR1 ARG 17 HG2 0.60 -0.01 0.02 -0.04 1.67 2.24 1cerR1 ARG 17 HG3 0.45 0.08 0.04 -0.04 1.67 2.20 1cerR1 ARG 17 HD2 0.34 -0.11 -0.07 -0.04 3.22 3.35 1cerR1 ARG 17 HD3 0.32 -0.00 -0.05 -0.04 3.22 3.45 1cerR1 ILE 18 H -0.08 0.65 -0.11 -0.55 8.25 8.16 1cerR1 ILE 18 HA -0.07 0.05 0.60 -0.75 4.18 4.01 1cerR1 ILE 18 HB -0.27 0.07 0.20 -0.04 1.89 1.84 1cerR1 ILE 18 HG12 -0.72 -0.04 -0.02 -0.04 1.49 0.68 1cerR1 ILE 18 HG13 -0.59 -0.04 -0.03 -0.04 1.21 0.51 1cerR1 ILE 18 HG23 -0.24 -0.02 -0.13 -0.04 0.93 0.50 1cerR1 ILE 18 HD13 -1.11 0.01 -0.22 -0.04 0.88 -0.48 1cerR1 LEU 19 H -0.11 0.77 0.04 -0.55 8.37 8.53 1cerR1 LEU 19 HA -0.11 -0.01 0.40 -0.75 4.35 3.87 1cerR1 LEU 19 HB2 -0.17 0.04 0.01 -0.04 1.64 1.48 1cerR1 LEU 19 HB3 -0.12 -0.02 -0.13 -0.04 1.64 1.33 1cerR1 LEU 19 HG -0.10 0.03 -0.03 -0.04 1.64 1.50 1cerR1 LEU 19 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1cerR1 LEU 19 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 1cerR1 HIS 20 H -0.20 0.76 -0.10 -0.55 8.41 8.33 1cerR1 HIS 20 HA -0.19 0.07 0.44 -0.75 4.63 4.20 1cerR1 HIS 20 HB2 -0.55 -0.09 0.11 -0.04 3.26 2.69 1cerR1 HIS 20 HB3 -0.14 0.13 0.22 -0.04 3.20 3.36 1cerR1 HIS 20 HD2 0.08 0.06 -0.08 -0.04 6.97 6.98 1cerR1 HIS 20 HE1 0.17 -0.05 -0.07 -0.04 7.75 7.75 1cerR1 SER 21 H -0.01 0.42 -0.29 -0.55 8.46 8.03 1cerR1 SER 21 HA -0.28 0.05 0.51 -0.75 4.49 4.02 1cerR1 SER 21 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.92 1cerR1 SER 21 HB3 0.04 -0.03 0.13 -0.04 3.93 4.03 1cerR1 ARG 22 H -0.11 0.34 -0.31 -0.55 8.46 7.83 1cerR1 ARG 22 HA -0.07 0.10 0.79 -0.75 4.34 4.41 1cerR1 ARG 22 HB2 -0.09 0.04 0.17 -0.04 1.90 1.98 1cerR1 ARG 22 HB3 -0.08 -0.07 0.03 -0.04 1.80 1.64 1cerR1 ARG 22 HG2 -0.07 -0.03 0.03 -0.04 1.67 1.56 1cerR1 ARG 22 HG3 -0.08 0.08 -0.03 -0.04 1.67 1.60 1cerR1 ARG 22 HD2 -0.12 -0.04 -0.13 -0.04 3.22 2.90 1cerR1 ARG 22 HD3 -0.09 -0.03 -0.05 -0.04 3.22 3.01 1cerR1 GLY 23 H -0.13 0.42 -0.06 -0.55 8.43 8.12 1cerR1 GLY 23 HA2 -0.08 0.02 0.28 -0.51 4.01 3.71 1cerR1 GLY 23 HA3 -0.06 0.13 0.81 -0.51 4.01 4.39 1cerR1 VAL 25 H -0.08 0.13 -0.02 -0.55 8.24 7.72 1cerR1 VAL 25 HA -0.04 0.08 0.51 -0.75 4.13 3.93 1cerR1 VAL 25 HB -0.08 -0.04 -0.02 -0.04 2.12 1.95 1cerR1 VAL 25 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1cerR1 VAL 25 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.80 1cerR1 GLU 26 H -0.01 0.16 0.14 -0.55 8.60 8.34 1cerR1 GLU 26 HA 0.00 0.20 0.94 -0.75 4.29 4.68 1cerR1 VAL 27 H 0.01 0.19 0.09 -0.55 8.24 7.98 1cerR1 VAL 27 HA 0.06 0.17 0.77 -0.75 4.13 4.38 1cerR1 VAL 27 HB 0.16 0.01 0.04 -0.04 2.12 2.29 1cerR1 VAL 27 HG13 0.23 -0.01 -0.17 -0.04 0.97 0.98 1cerR1 VAL 27 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.80 1cerR1 ALA 28 H 0.12 0.58 0.35 -0.55 8.40 8.90 1cerR1 ALA 28 HA 0.07 0.24 1.06 -0.75 4.34 4.96 1cerR1 ALA 28 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 1cerR1 LEU 29 H 0.15 0.22 0.27 -0.55 8.37 8.46 1cerR1 LEU 29 HA -0.05 0.33 0.51 -0.75 4.35 4.39 1cerR1 LEU 29 HB2 -0.04 0.17 -0.11 -0.04 1.64 1.62 1cerR1 LEU 29 HB3 0.17 -0.07 -0.13 -0.04 1.64 1.56 1cerR1 LEU 29 HG -0.21 -0.10 -0.38 -0.04 1.64 0.91 1cerR1 LEU 29 HD13 -0.20 -0.03 -0.19 -0.04 0.93 0.46 1cerR1 LEU 29 HD23 -0.45 -0.00 -0.25 -0.04 0.89 0.15 1cerR1 ILE 30 H -0.12 0.46 0.18 -0.55 8.25 8.22 1cerR1 ILE 30 HA 0.08 0.23 0.90 -0.75 4.18 4.64 1cerR1 ILE 30 HB -0.41 -0.01 0.08 -0.04 1.89 1.51 1cerR1 ILE 30 HG12 0.03 0.01 -0.06 -0.04 1.49 1.44 1cerR1 ILE 30 HG13 -0.05 -0.05 -0.62 -0.04 1.21 0.45 1cerR1 ILE 30 HG23 -0.70 -0.01 -0.10 -0.04 0.93 0.08 1cerR1 ILE 30 HD13 -0.58 0.01 -0.12 -0.04 0.88 0.14 1cerR1 ASN 31 H 0.11 0.65 0.44 -0.55 8.53 9.19 1cerR1 ASN 31 HA -0.08 0.21 0.94 -0.75 4.76 5.08 1cerR1 ASN 31 HB2 -0.16 0.03 -0.15 -0.04 2.88 2.57 1cerR1 ASN 31 HB3 0.12 -0.09 0.10 -0.04 2.79 2.88 1cerR1 ASN 31 HD21 0.03 0.53 0.04 -0.04 7.03 7.59 1cerR1 ASN 31 HD22 0.13 -0.15 -0.11 -0.04 7.74 7.58 1cerR1 ASP 32 H -0.01 0.73 0.31 -0.55 8.40 8.89 1cerR1 ASP 32 HA 0.10 -0.01 0.34 -0.75 4.63 4.30 1cerR1 ASP 32 HB2 0.08 0.10 -0.10 -0.04 2.71 2.75 1cerR1 ASP 32 HB3 0.05 -0.03 0.06 -0.04 2.70 2.73 1cerR1 LEU 33 H 0.05 0.10 0.13 -0.55 8.37 8.10 1cerR1 LEU 33 HA 0.02 0.26 0.89 -0.75 4.35 4.77 1cerR1 LEU 33 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 1cerR1 LEU 33 HB3 0.03 0.05 0.14 -0.04 1.64 1.81 1cerR1 LEU 33 HG 0.05 -0.11 -0.10 -0.04 1.64 1.44 1cerR1 LEU 33 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1cerR1 LEU 33 HD23 0.06 0.05 -0.25 -0.04 0.89 0.70 1cerR1 THR 34 H 0.02 0.03 -0.11 -0.55 8.28 7.67 1cerR1 THR 34 HA 0.01 0.28 0.93 -0.75 4.39 4.86 1cerR1 THR 34 HB 0.03 -0.02 -0.10 -0.04 4.32 4.19 1cerR1 THR 34 HG23 0.03 0.05 -0.14 -0.04 1.22 1.11 1cerR1 ASP 36 H -0.00 0.07 0.11 -0.55 8.40 8.03 1cerR1 ASP 36 HA -0.01 0.28 0.65 -0.75 4.63 4.79 1cerR1 ASP 36 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 1cerR1 ASP 36 HB3 0.01 0.12 0.07 -0.04 2.70 2.86 1cerR1 ASN 37 H 0.01 0.23 0.05 -0.55 8.53 8.28 1cerR1 ASN 37 HA -0.10 0.10 0.15 -0.75 4.76 4.15 1cerR1 ASN 37 HB2 0.19 0.00 0.02 -0.04 2.88 3.05 1cerR1 ASN 37 HB3 0.09 0.08 -0.08 -0.04 2.79 2.84 1cerR1 ASN 37 HD21 -0.02 0.22 -0.35 -0.04 7.03 6.84 1cerR1 ASN 37 HD22 0.07 0.12 -0.29 -0.04 7.74 7.60 1cerR1 LYS 38 H -0.17 0.04 -0.26 -0.55 8.42 7.48 1cerR1 LYS 38 HA -1.20 0.14 0.31 -0.75 4.32 2.82 1cerR1 LYS 38 HB2 -0.06 0.03 0.05 -0.04 1.87 1.85 1cerR1 LYS 38 HB3 -0.10 -0.14 0.08 -0.04 1.79 1.59 1cerR1 LYS 38 HG2 -0.11 0.02 -0.11 -0.04 1.46 1.22 1cerR1 LYS 38 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.46 1cerR1 LYS 38 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 1cerR1 LYS 38 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1cerR1 LYS 38 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 1cerR1 LYS 38 HE3 0.06 0.03 -0.02 -0.04 2.99 3.02 1cerR1 THR 39 H -0.09 0.05 -0.16 -0.55 8.28 7.53 1cerR1 THR 39 HA 0.02 0.05 0.17 -0.75 4.39 3.89 1cerR1 THR 39 HB -0.00 0.09 0.05 -0.04 4.32 4.41 1cerR1 THR 39 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1cerR1 LEU 40 H -0.06 0.37 -0.37 -0.55 8.37 7.77 1cerR1 LEU 40 HA 0.14 -0.01 0.24 -0.75 4.35 3.96 1cerR1 LEU 40 HB2 -0.11 0.08 0.01 -0.04 1.64 1.58 1cerR1 LEU 40 HB3 -0.09 0.03 -0.08 -0.04 1.64 1.45 1cerR1 LEU 40 HG -0.04 0.13 -0.27 -0.04 1.64 1.42 1cerR1 LEU 40 HD13 -0.25 0.01 -0.23 -0.04 0.93 0.42 1cerR1 LEU 40 HD23 0.17 -0.05 -0.12 -0.04 0.89 0.86 1cerR1 ALA 41 H -0.17 0.75 -0.08 -0.55 8.40 8.35 1cerR1 ALA 41 HA -0.10 -0.01 0.27 -0.75 4.34 3.76 1cerR1 ALA 41 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 1cerR1 HIS 42 H 0.02 0.58 -0.25 -0.55 8.41 8.22 1cerR1 HIS 42 HA 0.01 0.01 0.31 -0.75 4.63 4.21 1cerR1 HIS 42 HB2 -0.01 -0.04 -0.04 -0.04 3.26 3.13 1cerR1 HIS 42 HB3 0.01 0.05 0.09 -0.04 3.20 3.31 1cerR1 HIS 42 HD2 0.06 -0.03 -0.09 -0.04 6.97 6.87 1cerR1 HIS 42 HE1 0.10 -0.00 -0.04 -0.04 7.75 7.76 1cerR1 LEU 43 H 0.06 0.64 0.03 -0.55 8.37 8.56 1cerR1 LEU 43 HA -0.06 0.08 0.41 -0.75 4.35 4.02 1cerR1 LEU 43 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 1cerR1 LEU 43 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.53 1cerR1 LEU 43 HG 0.10 0.03 0.07 -0.04 1.64 1.80 1cerR1 LEU 43 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.80 1cerR1 LEU 43 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1cerR1 LEU 44 H -0.04 0.44 -0.34 -0.55 8.37 7.89 1cerR1 LEU 44 HA -0.11 0.01 0.44 -0.75 4.35 3.94 1cerR1 LEU 44 HB2 -0.08 -0.08 0.02 -0.04 1.64 1.46 1cerR1 LEU 44 HB3 -0.15 0.13 0.10 -0.04 1.64 1.69 1cerR1 LEU 44 HG -0.60 0.03 -0.33 -0.04 1.64 0.70 1cerR1 LEU 44 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 1cerR1 LEU 44 HD23 -0.56 -0.03 -0.10 -0.04 0.89 0.16 1cerR1 LYS 45 H -0.15 0.43 -0.12 -0.55 8.42 8.03 1cerR1 LYS 45 HA -0.07 0.02 0.47 -0.75 4.32 3.99 1cerR1 LYS 45 HB2 -0.20 0.01 0.15 -0.04 1.87 1.79 1cerR1 LYS 45 HB3 -0.42 0.04 0.18 -0.04 1.79 1.55 1cerR1 LYS 45 HG2 -0.99 -0.06 -0.06 -0.04 1.46 0.31 1cerR1 LYS 45 HG3 -0.20 0.07 0.16 -0.04 1.46 1.45 1cerR1 LYS 45 HD2 -0.16 -0.04 0.05 -0.04 1.69 1.50 1cerR1 LYS 45 HD3 -0.09 -0.01 0.10 -0.04 1.68 1.64 1cerR1 LYS 45 HE2 -0.28 0.01 -0.00 -0.04 2.99 2.67 1cerR1 LYS 45 HE3 0.05 -0.06 0.01 -0.04 2.99 2.95 1cerR1 TYR 46 H -0.13 0.54 -0.06 -0.55 8.29 8.09 1cerR1 TYR 46 HA 0.02 0.16 0.97 -0.75 4.56 4.96 1cerR1 TYR 46 HB2 -0.28 -0.00 0.06 -0.04 3.06 2.80 1cerR1 TYR 46 HB3 -0.05 -0.08 -0.19 -0.04 2.98 2.62 1cerR1 TYR 46 HD2 -0.26 0.02 -0.05 -0.04 7.15 6.81 1cerR1 TYR 46 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.85 1cerR1 ASP 47 H 0.18 0.39 0.02 -0.55 8.40 8.43 1cerR1 ASP 47 HA 0.08 0.15 0.92 -0.75 4.63 5.02 1cerR1 ASP 47 HB2 0.13 0.28 -0.11 -0.04 2.71 2.96 1cerR1 ASP 47 HB3 0.11 -0.07 0.11 -0.04 2.70 2.81 1cerR1 SER 48 H 0.05 0.20 0.15 -0.55 8.46 8.31 1cerR1 SER 48 HA 0.12 0.10 0.21 -0.75 4.49 4.17 1cerR1 SER 48 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.85 1cerR1 SER 48 HB3 0.03 0.03 0.10 -0.04 3.93 4.05 1cerR1 ILE 49 H -0.12 -0.07 -0.47 -0.55 8.25 7.04 1cerR1 ILE 49 HA -0.41 0.32 1.17 -0.75 4.18 4.51 1cerR1 ILE 49 HB -0.41 -0.07 0.06 -0.04 1.89 1.42 1cerR1 ILE 49 HG12 -0.26 -0.04 -0.08 -0.04 1.49 1.08 1cerR1 ILE 49 HG13 -0.18 0.10 -0.22 -0.04 1.21 0.87 1cerR1 ILE 49 HG23 -1.00 0.00 -0.19 -0.04 0.93 -0.30 1cerR1 ILE 49 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.68 1cerR1 TYR 50 H -0.18 0.01 0.02 -0.55 8.29 7.59 1cerR1 TYR 50 HA -0.33 0.19 0.67 -0.75 4.56 4.34 1cerR1 TYR 50 HB2 -0.05 0.04 0.03 -0.04 3.06 3.04 1cerR1 TYR 50 HB3 -0.31 0.10 0.10 -0.04 2.98 2.82 1cerR1 TYR 50 HD2 -0.28 0.09 -0.03 -0.04 7.15 6.88 1cerR1 TYR 50 HE2 -0.09 -0.06 -0.04 -0.04 6.85 6.62 1cerR1 HIS 51 H -0.19 0.04 -0.35 -0.55 8.41 7.37 1cerR1 HIS 51 HA 0.04 0.20 0.33 -0.75 4.63 4.44 1cerR1 HIS 51 HB2 -0.02 0.15 -0.06 -0.04 3.26 3.30 1cerR1 HIS 51 HB3 0.02 -0.15 0.19 -0.04 3.20 3.22 1cerR1 HIS 51 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.87 1cerR1 HIS 51 HE1 -0.07 -0.06 -0.02 -0.04 7.75 7.56 1cerR1 ARG 52 H 0.17 0.06 0.16 -0.55 8.46 8.30 1cerR1 ARG 52 HA 0.12 0.26 0.86 -0.75 4.34 4.82 1cerR1 ARG 52 HB2 0.14 -0.12 0.10 -0.04 1.90 1.98 1cerR1 ARG 52 HB3 0.07 -0.06 0.07 -0.04 1.80 1.84 1cerR1 ARG 52 HG2 0.04 0.37 -0.14 -0.04 1.67 1.91 1cerR1 ARG 52 HG3 -0.10 0.12 0.15 -0.04 1.67 1.80 1cerR1 ARG 52 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.17 1cerR1 ARG 52 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1cerR1 PHE 53 H 0.14 0.61 0.38 -0.55 8.34 8.93 1cerR1 PHE 53 HA 0.05 0.05 0.41 -0.75 4.62 4.38 1cerR1 PHE 53 HB2 -0.02 0.35 0.17 -0.04 3.15 3.61 1cerR1 PHE 53 HB3 -0.06 -0.10 0.20 -0.04 3.06 3.05 1cerR1 PHE 53 HD2 0.04 0.08 -0.21 -0.04 7.28 7.15 1cerR1 PHE 53 HE2 0.08 -0.09 -0.22 -0.04 7.38 7.11 1cerR1 PHE 53 HZ -0.54 -0.01 -0.13 -0.04 7.32 6.60 1cerR1 PRO 54 HA -0.06 0.02 0.51 -0.51 4.44 4.40 1cerR1 PRO 54 HB2 -0.11 -0.02 0.20 -0.04 2.28 2.31 1cerR1 PRO 54 HB3 -0.09 0.03 0.13 -0.04 2.02 2.04 1cerR1 PRO 54 HG2 -0.28 0.02 0.14 -0.04 2.03 1.87 1cerR1 PRO 54 HG3 -0.18 0.05 0.14 -0.04 2.03 2.00 1cerR1 PRO 54 HD2 -1.88 0.08 -0.03 -0.04 3.68 1.81 1cerR1 PRO 54 HD3 -0.57 0.12 0.25 -0.04 3.65 3.41 1cerR1 GLY 55 H 0.11 0.42 0.19 -0.55 8.43 8.60 1cerR1 GLY 55 HA2 0.13 -0.03 0.32 -0.51 4.01 3.92 1cerR1 GLY 55 HA3 0.26 0.15 0.52 -0.51 4.01 4.44 1cerR1 GLU 56 H 0.16 0.10 0.16 -0.55 8.60 8.47 1cerR1 GLU 56 HA 0.11 0.17 0.75 -0.75 4.29 4.57 1cerR1 GLU 56 HB2 0.09 -0.01 0.10 -0.04 2.09 2.22 1cerR1 GLU 56 HB3 0.09 -0.06 0.08 -0.04 1.99 2.05 1cerR1 GLU 56 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 1cerR1 GLU 56 HG3 0.07 0.07 -0.08 -0.04 2.34 2.36 1cerR1 VAL 57 H 0.05 0.24 0.28 -0.55 8.24 8.25 1cerR1 VAL 57 HA -0.00 0.33 1.03 -0.75 4.13 4.74 1cerR1 VAL 57 HB -0.07 -0.03 0.11 -0.04 2.12 2.09 1cerR1 VAL 57 HG13 -0.13 0.01 -0.03 -0.04 0.97 0.78 1cerR1 VAL 57 HG23 -0.34 0.05 -0.19 -0.04 0.95 0.42 1cerR1 ALA 58 H 0.14 0.35 0.25 -0.55 8.40 8.58 1cerR1 ALA 58 HA 0.25 0.13 0.61 -0.75 4.34 4.57 1cerR1 ALA 58 HB3 0.16 -0.00 -0.02 -0.04 1.41 1.51 1cerR1 TYR 59 H 0.16 0.27 0.19 -0.55 8.29 8.36 1cerR1 TYR 59 HA 0.11 0.08 0.73 -0.75 4.56 4.73 1cerR1 TYR 59 HB2 -0.00 0.16 0.08 -0.04 3.06 3.25 1cerR1 TYR 59 HB3 0.01 0.10 -0.53 -0.04 2.98 2.52 1cerR1 TYR 59 HD2 0.04 0.08 -0.24 -0.04 7.15 7.00 1cerR1 TYR 59 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.73 1cerR1 ASP 60 H 0.18 0.38 0.30 -0.55 8.40 8.71 1cerR1 ASP 60 HA -0.18 0.23 0.84 -0.75 4.63 4.77 1cerR1 ASP 60 HB2 0.02 -0.05 0.21 -0.04 2.71 2.85 1cerR1 ASP 60 HB3 0.06 0.09 0.02 -0.04 2.70 2.83 1cerR1 ASP 61 H 0.03 0.20 0.16 -0.55 8.40 8.24 1cerR1 ASP 61 HA 0.12 0.06 0.52 -0.75 4.63 4.58 1cerR1 GLN 62 H 0.15 -0.02 -0.93 -0.55 8.47 7.12 1cerR1 GLN 62 HA 0.06 0.24 1.00 -0.75 4.36 4.90 1cerR1 GLN 62 HB2 0.34 -0.12 -0.02 -0.04 2.15 2.31 1cerR1 GLN 62 HB3 0.50 0.07 -0.13 -0.04 2.02 2.42 1cerR1 GLN 62 HG2 0.10 -0.06 -0.51 -0.04 2.40 1.90 1cerR1 GLN 62 HG3 0.15 -0.00 -0.11 -0.04 2.39 2.39 1cerR1 GLN 62 HE21 0.07 0.02 -0.01 -0.04 6.97 7.02 1cerR1 GLN 62 HE22 0.23 -0.01 -0.04 -0.04 7.69 7.83 1cerR1 TYR 63 H 0.27 -0.07 0.14 -0.55 8.29 8.07 1cerR1 TYR 63 HA -0.16 0.35 0.97 -0.75 4.56 4.96 1cerR1 TYR 63 HB2 -0.64 -0.09 -0.11 -0.04 3.06 2.17 1cerR1 TYR 63 HB3 -0.37 -0.01 -0.00 -0.04 2.98 2.55 1cerR1 TYR 63 HD2 -0.05 -0.20 -0.30 -0.04 7.15 6.56 1cerR1 TYR 63 HE2 0.01 0.03 -0.09 -0.04 6.85 6.77 1cerR1 LEU 64 H -0.18 0.59 0.34 -0.55 8.37 8.58 1cerR1 LEU 64 HA -0.09 0.17 0.99 -0.75 4.35 4.67 1cerR1 LEU 64 HB2 -0.16 0.03 0.07 -0.04 1.64 1.54 1cerR1 LEU 64 HB3 -0.13 0.04 -0.06 -0.04 1.64 1.45 1cerR1 LEU 64 HG -0.25 0.02 -0.11 -0.04 1.64 1.26 1cerR1 LEU 64 HD13 -0.31 0.00 -0.14 -0.04 0.93 0.44 1cerR1 LEU 64 HD23 -0.14 -0.03 -0.10 -0.04 0.89 0.58 1cerR1 TYR 65 H 0.06 0.57 0.05 -0.55 8.29 8.42 1cerR1 TYR 65 HA 0.07 0.40 0.61 -0.75 4.56 4.89 1cerR1 TYR 65 HB2 0.04 -0.11 -0.06 -0.04 3.06 2.88 1cerR1 TYR 65 HB3 0.04 0.02 -0.27 -0.04 2.98 2.72 1cerR1 TYR 65 HD2 0.02 0.08 -0.37 -0.04 7.15 6.84 1cerR1 TYR 65 HE2 -0.11 -0.03 -0.14 -0.04 6.85 6.53 1cerR1 VAL 66 H 0.10 0.57 0.04 -0.55 8.24 8.40 1cerR1 VAL 66 HA 0.02 0.27 0.93 -0.75 4.13 4.60 1cerR1 VAL 66 HB 0.19 0.07 0.10 -0.04 2.12 2.43 1cerR1 VAL 66 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 1cerR1 VAL 66 HG23 -0.13 -0.02 -0.15 -0.04 0.95 0.61 1cerR1 ASP 67 H 0.14 0.65 0.21 -0.55 8.40 8.85 1cerR1 ASP 67 HA 0.14 -0.06 0.35 -0.75 4.63 4.31 1cerR1 ASP 67 HB2 0.27 0.12 -0.35 -0.04 2.71 2.71 1cerR1 ASP 67 HB3 0.18 0.01 0.22 -0.04 2.70 3.07 1cerR1 GLY 68 H 0.15 0.11 -0.70 -0.55 8.43 7.45 1cerR1 GLY 68 HA2 0.11 -0.07 0.15 -0.51 4.01 3.68 1cerR1 GLY 68 HA3 0.09 0.13 0.48 -0.51 4.01 4.19 1cerR1 LYS 69 H 0.16 0.43 -0.62 -0.55 8.42 7.84 1cerR1 LYS 69 HA 0.14 -0.02 0.45 -0.75 4.32 4.14 1cerR1 LYS 69 HB2 0.15 0.01 0.13 -0.04 1.87 2.12 1cerR1 LYS 69 HB3 0.12 0.00 0.09 -0.04 1.79 1.96 1cerR1 LYS 69 HG2 0.13 -0.04 -0.04 -0.04 1.46 1.47 1cerR1 LYS 69 HG3 0.17 0.18 0.06 -0.04 1.46 1.83 1cerR1 LYS 69 HD2 0.13 0.02 0.02 -0.04 1.69 1.82 1cerR1 LYS 69 HD3 0.09 -0.04 0.02 -0.04 1.68 1.72 1cerR1 LYS 69 HE2 0.09 0.03 0.07 -0.04 2.99 3.14 1cerR1 LYS 69 HE3 0.13 -0.02 0.05 -0.04 2.99 3.11 1cerR1 ALA 70 H 0.19 0.09 0.23 -0.55 8.40 8.37 1cerR1 ALA 70 HA -0.06 0.09 0.51 -0.75 4.34 4.12 1cerR1 ALA 70 HB3 0.29 -0.03 0.03 -0.04 1.41 1.67 1cerR1 ILE 71 H -0.06 0.20 0.27 -0.55 8.25 8.12 1cerR1 ILE 71 HA 0.03 0.21 0.72 -0.75 4.18 4.38 1cerR1 ILE 71 HB -0.03 -0.11 0.09 -0.04 1.89 1.80 1cerR1 ILE 71 HG12 0.13 0.23 -0.03 -0.04 1.49 1.79 1cerR1 ILE 71 HG13 0.11 0.11 -0.69 -0.04 1.21 0.70 1cerR1 ILE 71 HG23 0.03 0.03 -0.34 -0.04 0.93 0.61 1cerR1 ILE 71 HD13 0.34 -0.05 -0.08 -0.04 0.88 1.04 1cerR1 ARG 72 H -0.13 0.42 0.16 -0.55 8.46 8.36 1cerR1 ARG 72 HA -0.61 0.03 0.57 -0.75 4.34 3.57 1cerR1 ARG 72 HB2 -0.19 0.32 0.32 -0.04 1.90 2.31 1cerR1 ARG 72 HB3 -0.22 -0.12 0.06 -0.04 1.80 1.47 1cerR1 ARG 72 HG2 -0.55 -0.02 0.07 -0.04 1.67 1.13 1cerR1 ARG 72 HG3 -0.24 0.02 0.04 -0.04 1.67 1.44 1cerR1 ARG 72 HD2 -0.30 -0.05 0.07 -0.04 3.22 2.91 1cerR1 ARG 72 HD3 -0.64 0.06 0.12 -0.04 3.22 2.72 1cerR1 ALA 73 H -0.25 0.45 0.34 -0.55 8.40 8.39 1cerR1 ALA 73 HA -0.19 0.15 0.77 -0.75 4.34 4.32 1cerR1 ALA 73 HB3 -0.19 0.00 -0.09 -0.04 1.41 1.09 1cerR1 THR 74 H -0.15 0.52 0.39 -0.55 8.28 8.49 1cerR1 THR 74 HA -0.10 0.31 1.14 -0.75 4.39 4.98 1cerR1 THR 74 HB -0.13 -0.12 0.09 -0.04 4.32 4.12 1cerR1 THR 74 HG23 -0.16 0.02 -0.09 -0.04 1.22 0.95 1cerR1 ALA 75 H -0.07 0.19 0.06 -0.55 8.40 8.04 1cerR1 ALA 75 HA -0.02 0.42 0.96 -0.75 4.34 4.95 1cerR1 ALA 75 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1cerR1 VAL 76 H -0.05 0.14 -0.10 -0.55 8.24 7.68 1cerR1 VAL 76 HA -0.03 0.16 0.84 -0.75 4.13 4.35 1cerR1 VAL 76 HB -0.08 -0.01 -0.09 -0.04 2.12 1.89 1cerR1 VAL 76 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 1cerR1 VAL 76 HG23 -0.12 0.03 -0.07 -0.04 0.95 0.74 1cerR1 LYS 77 H 0.01 0.20 0.12 -0.55 8.42 8.20 1cerR1 LYS 77 HA 0.09 0.10 0.36 -0.75 4.32 4.11 1cerR1 ASP 78 H 0.00 0.09 -0.22 -0.55 8.40 7.72 1cerR1 ASP 78 HA 0.00 0.24 0.76 -0.75 4.63 4.87 1cerR1 ASP 78 HB2 -0.00 0.04 -0.00 -0.04 2.71 2.71 1cerR1 ASP 78 HB3 -0.04 -0.05 0.13 -0.04 2.70 2.70 1cerR1 PRO 79 HA -0.13 0.07 0.16 -0.51 4.44 4.03 1cerR1 PRO 79 HB2 -0.56 0.03 -0.03 -0.04 2.28 1.68 1cerR1 PRO 79 HB3 -1.00 0.03 0.01 -0.04 2.02 1.01 1cerR1 PRO 79 HG2 -1.75 0.03 -0.00 -0.04 2.03 0.26 1cerR1 PRO 79 HG3 -0.51 0.02 -0.02 -0.04 2.03 1.48 1cerR1 PRO 79 HD2 -0.39 0.08 0.15 -0.04 3.68 3.48 1cerR1 PRO 79 HD3 -0.16 0.31 0.22 -0.04 3.65 3.97 1cerR1 LYS 80 H -0.16 0.02 -0.50 -0.55 8.42 7.23 1cerR1 LYS 80 HA -0.09 0.13 0.40 -0.75 4.32 4.00 1cerR1 GLU 81 H -0.09 0.29 -0.14 -0.55 8.60 8.12 1cerR1 GLU 81 HA -0.08 0.16 0.48 -0.75 4.29 4.10 1cerR1 GLU 81 HB2 -0.07 -0.02 0.09 -0.04 2.09 2.05 1cerR1 GLU 81 HB3 -0.07 -0.01 0.16 -0.04 1.99 2.02 1cerR1 GLU 81 HG2 -0.05 0.05 0.00 -0.04 2.34 2.31 1cerR1 GLU 81 HG3 -0.05 -0.05 -0.11 -0.04 2.34 2.09 1cerR1 ILE 82 H -0.17 0.35 -0.70 -0.55 8.25 7.18 1cerR1 ILE 82 HA -0.34 0.13 0.68 -0.75 4.18 3.89 1cerR1 ILE 82 HB -0.52 0.12 0.05 -0.04 1.89 1.49 1cerR1 ILE 82 HG12 -0.23 -0.05 -0.18 -0.04 1.49 0.99 1cerR1 ILE 82 HG13 -0.15 0.02 -0.26 -0.04 1.21 0.78 1cerR1 ILE 82 HG23 -1.51 -0.03 -0.26 -0.04 0.93 -0.91 1cerR1 ILE 82 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.86 1cerR1 PRO 83 HA -0.14 0.11 0.34 -0.51 4.44 4.23 1cerR1 PRO 83 HB2 -0.22 0.02 0.10 -0.04 2.28 2.14 1cerR1 PRO 83 HB3 -0.12 0.02 0.10 -0.04 2.02 1.98 1cerR1 PRO 83 HG2 -0.18 0.01 0.06 -0.04 2.03 1.88 1cerR1 PRO 83 HG3 -0.15 0.08 0.05 -0.04 2.03 1.98 1cerR1 PRO 83 HD2 -0.40 0.03 0.10 -0.04 3.68 3.37 1cerR1 PRO 83 HD3 -0.26 0.36 0.38 -0.04 3.65 4.08 1cerR1 TRP 84 H -0.21 0.65 0.08 -0.55 7.97 7.93 1cerR1 TRP 84 HA 0.01 -0.01 0.18 -0.75 4.62 4.04 1cerR1 TRP 84 HB2 0.02 0.08 -0.17 -0.04 3.23 3.12 1cerR1 TRP 84 HB3 0.03 0.10 -0.15 -0.04 3.23 3.17 1cerR1 TRP 84 HD1 0.04 0.07 0.02 -0.04 7.22 7.30 1cerR1 TRP 84 HE1 0.37 -0.03 -0.02 -0.04 10.20 10.47 1cerR1 TRP 84 HE3 0.02 0.06 -0.19 -0.04 7.59 7.44 1cerR1 TRP 84 HZ2 0.27 -0.06 -0.16 -0.04 7.44 7.45 1cerR1 TRP 84 HZ3 0.02 -0.06 -0.19 -0.04 7.13 6.85 1cerR1 TRP 84 HH2 0.04 -0.05 -0.57 -0.04 7.19 6.57 1cerR1 ALA 85 H 0.18 0.63 0.15 -0.55 8.40 8.81 1cerR1 ALA 85 HA 0.11 0.14 0.36 -0.75 4.34 4.19 1cerR1 ALA 85 HB3 0.06 -0.01 0.16 -0.04 1.41 1.58 1cerR1 GLU 86 H 0.02 0.09 -0.20 -0.55 8.60 7.96 1cerR1 GLU 86 HA 0.01 0.04 0.34 -0.75 4.29 3.92 1cerR1 GLU 86 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 1cerR1 GLU 86 HB3 -0.05 0.09 -0.01 -0.04 1.99 1.98 1cerR1 GLU 86 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1cerR1 GLU 86 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 1cerR1 ALA 87 H 0.04 0.30 -0.70 -0.55 8.40 7.50 1cerR1 ALA 87 HA 0.01 0.13 0.76 -0.75 4.34 4.49 1cerR1 ALA 87 HB3 0.02 -0.01 0.00 -0.04 1.41 1.37 1cerR1 GLY 88 H 0.07 0.44 -0.07 -0.55 8.43 8.32 1cerR1 GLY 88 HA2 0.06 0.04 0.30 -0.51 4.01 3.89 1cerR1 GLY 88 HA3 0.05 0.07 0.62 -0.51 4.01 4.24 1cerR1 VAL 89 H 0.15 0.58 -0.02 -0.55 8.24 8.40 1cerR1 VAL 89 HA 0.09 0.28 0.60 -0.75 4.13 4.35 1cerR1 VAL 89 HB 0.46 -0.05 0.03 -0.04 2.12 2.51 1cerR1 VAL 89 HG13 0.05 -0.02 -0.39 -0.04 0.97 0.57 1cerR1 VAL 89 HG23 0.33 -0.01 -0.34 -0.04 0.95 0.89 1cerR1 GLY 90 H 0.02 0.34 0.26 -0.55 8.43 8.51 1cerR1 GLY 90 HA2 0.01 0.15 0.78 -0.51 4.01 4.43 1cerR1 GLY 90 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 1cerR1 VAL 91 H -0.05 0.22 0.01 -0.55 8.24 7.87 1cerR1 VAL 91 HA -0.12 0.31 0.75 -0.75 4.13 4.32 1cerR1 VAL 91 HB -0.07 -0.07 0.07 -0.04 2.12 2.00 1cerR1 VAL 91 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.61 1cerR1 VAL 91 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.78 1cerR1 VAL 92 H -0.31 0.57 0.31 -0.55 8.24 8.26 1cerR1 VAL 92 HA -0.63 0.09 0.71 -0.75 4.13 3.55 1cerR1 VAL 92 HB -0.56 0.06 0.14 -0.04 2.12 1.72 1cerR1 VAL 92 HG13 -0.97 -0.06 -0.30 -0.04 0.97 -0.40 1cerR1 VAL 92 HG23 -1.90 0.02 -0.16 -0.04 0.95 -1.13 1cerR1 ILE 93 H -0.21 0.51 0.25 -0.55 8.25 8.25 1cerR1 ILE 93 HA -0.11 0.15 0.91 -0.75 4.18 4.37 1cerR1 ILE 93 HB -0.00 0.00 0.27 -0.04 1.89 2.12 1cerR1 ILE 93 HG12 -0.07 0.00 -0.08 -0.04 1.49 1.30 1cerR1 ILE 93 HG13 -0.09 0.06 -0.22 -0.04 1.21 0.93 1cerR1 ILE 93 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1cerR1 ILE 93 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.73 1cerR1 GLU 94 H -0.09 0.55 0.15 -0.55 8.60 8.67 1cerR1 GLU 94 HA 0.00 0.19 0.92 -0.75 4.29 4.64 1cerR1 GLU 94 HB2 -0.17 0.04 -0.02 -0.04 2.09 1.90 1cerR1 GLU 94 HB3 -0.05 0.08 0.04 -0.04 1.99 2.03 1cerR1 GLU 94 HG2 0.14 0.20 0.04 -0.04 2.34 2.68 1cerR1 GLU 94 HG3 0.09 -0.14 0.02 -0.04 2.34 2.27 1cerR1 SER 95 H 0.08 0.73 0.32 -0.55 8.46 9.05 1cerR1 SER 95 HA 0.06 0.16 1.02 -0.75 4.49 4.97 1cerR1 SER 95 HB2 0.07 -0.17 0.23 -0.04 3.95 4.04 1cerR1 SER 95 HB3 0.08 0.03 -0.07 -0.04 3.93 3.92 1cerR1 THR 96 H 0.09 0.11 -0.06 -0.55 8.28 7.86 1cerR1 THR 96 HA 0.05 0.10 0.73 -0.75 4.39 4.52 1cerR1 THR 96 HB -0.01 0.07 0.02 -0.04 4.32 4.36 1cerR1 THR 96 HG23 0.21 0.02 -0.21 -0.04 1.22 1.21 1cerR1 GLY 97 H 0.01 0.04 -0.08 -0.55 8.43 7.85 1cerR1 GLY 97 HA2 -0.01 0.06 0.18 -0.51 4.01 3.73 1cerR1 GLY 97 HA3 -0.02 0.14 0.27 -0.51 4.01 3.90 1cerR1 VAL 98 H -0.23 -0.12 -0.23 -0.55 8.24 7.10 1cerR1 VAL 98 HA -0.17 0.26 0.82 -0.75 4.13 4.29 1cerR1 VAL 98 HB -0.50 0.02 0.03 -0.04 2.12 1.63 1cerR1 VAL 98 HG13 -0.17 0.05 -0.09 -0.04 0.97 0.72 1cerR1 VAL 98 HG23 -0.99 -0.01 -0.17 -0.04 0.95 -0.26 1cerR1 PHE 99 H -0.12 -0.07 -0.09 -0.55 8.34 7.51 1cerR1 PHE 99 HA 0.06 0.19 0.82 -0.75 4.62 4.93 1cerR1 PHE 99 HB2 0.11 -0.03 0.10 -0.04 3.15 3.29 1cerR1 PHE 99 HB3 0.11 0.04 -0.02 -0.04 3.06 3.16 1cerR1 PHE 99 HD2 0.13 -0.00 -0.07 -0.04 7.28 7.29 1cerR1 PHE 99 HE2 0.09 0.04 -0.06 -0.04 7.38 7.41 1cerR1 PHE 99 HZ 0.06 0.21 0.02 -0.04 7.32 7.56 1cerR1 THR 100 H 0.07 0.21 -0.42 -0.55 8.28 7.59 1cerR1 THR 100 HA 0.08 0.20 0.72 -0.75 4.39 4.63 1cerR1 THR 100 HB 0.03 0.10 -0.05 -0.04 4.32 4.36 1cerR1 THR 100 HG23 0.03 -0.04 -0.22 -0.04 1.22 0.95 1cerR1 ASP 101 H 0.08 0.09 0.03 -0.55 8.40 8.06 1cerR1 ASP 101 HA 0.05 0.13 0.66 -0.75 4.63 4.71 1cerR1 ALA 102 H 0.05 0.92 0.28 -0.55 8.40 9.10 1cerR1 ALA 102 HA 0.07 0.01 0.23 -0.75 4.34 3.90 1cerR1 ALA 102 HB3 0.05 0.04 -0.11 -0.04 1.41 1.35 1cerR1 ASP 103 H 0.05 -0.05 -0.85 -0.55 8.40 7.00 1cerR1 ASP 103 HA 0.03 0.17 0.42 -0.75 4.63 4.50 1cerR1 ASP 103 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 1cerR1 ASP 103 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 1cerR1 LYS 104 H 0.08 0.12 0.01 -0.55 8.42 8.08 1cerR1 LYS 104 HA 0.01 0.08 0.36 -0.75 4.32 4.02 1cerR1 LYS 104 HB2 0.23 -0.01 0.16 -0.04 1.87 2.20 1cerR1 LYS 104 HB3 0.17 -0.00 0.02 -0.04 1.79 1.93 1cerR1 LYS 104 HG2 0.18 0.04 0.06 -0.04 1.46 1.70 1cerR1 LYS 104 HG3 0.08 -0.00 0.05 -0.04 1.46 1.55 1cerR1 LYS 104 HD2 0.11 -0.08 0.12 -0.04 1.69 1.80 1cerR1 LYS 104 HD3 0.20 0.05 0.14 -0.04 1.68 2.03 1cerR1 LYS 104 HE2 0.09 0.04 0.07 -0.04 2.99 3.14 1cerR1 LYS 104 HE3 0.10 0.02 0.04 -0.04 2.99 3.11 1cerR1 ALA 105 H 0.11 0.36 -0.29 -0.55 8.40 8.04 1cerR1 ALA 105 HA 0.15 -0.04 0.27 -0.75 4.34 3.97 1cerR1 ALA 105 HB3 0.11 0.05 -0.08 -0.04 1.41 1.44 1cerR1 LYS 106 H 0.04 0.39 -0.64 -0.55 8.42 7.67 1cerR1 LYS 106 HA 0.04 0.02 0.33 -0.75 4.32 3.97 1cerR1 ALA 107 H -0.05 0.52 -0.38 -0.55 8.40 7.94 1cerR1 ALA 107 HA -0.06 -0.00 0.30 -0.75 4.34 3.83 1cerR1 ALA 107 HB3 -0.22 -0.02 0.00 -0.04 1.41 1.13 1cerR1 HIS 108 H -0.04 0.39 -0.21 -0.55 8.41 8.00 1cerR1 HIS 108 HA 0.29 0.07 0.26 -0.75 4.63 4.50 1cerR1 HIS 108 HB2 -0.13 0.11 -0.05 -0.04 3.26 3.15 1cerR1 HIS 108 HB3 -0.46 -0.02 0.02 -0.04 3.20 2.69 1cerR1 HIS 108 HD2 -0.03 0.28 0.08 -0.04 6.97 7.26 1cerR1 HIS 108 HE1 0.48 -0.05 -0.07 -0.04 7.75 8.06 1cerR1 LEU 109 H 0.04 0.62 -0.52 -0.55 8.37 7.96 1cerR1 LEU 109 HA 0.02 0.38 0.65 -0.75 4.35 4.65 1cerR1 LEU 109 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 1cerR1 LEU 109 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1cerR1 LEU 109 HG 0.03 -0.16 -0.11 -0.04 1.64 1.35 1cerR1 LEU 109 HD13 0.02 -0.04 0.02 -0.04 0.93 0.89 1cerR1 LEU 109 HD23 -0.02 0.10 -0.16 -0.04 0.89 0.78 1cerR1 GLU 110 H 0.01 0.26 0.07 -0.55 8.60 8.40 1cerR1 GLU 110 HA 0.01 0.06 0.49 -0.75 4.29 4.10 1cerR1 GLU 110 HB2 -0.01 0.12 0.26 -0.04 2.09 2.42 1cerR1 GLU 110 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.97 1cerR1 GLU 110 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1cerR1 GLU 110 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 1cerR1 GLY 111 H 0.09 0.33 -0.08 -0.55 8.43 8.22 1cerR1 GLY 111 HA2 0.05 0.05 0.39 -0.51 4.01 3.98 1cerR1 GLY 111 HA3 0.22 0.07 0.36 -0.51 4.01 4.15 1cerR1 GLY 112 H 0.11 0.32 -0.94 -0.55 8.43 7.37 1cerR1 GLY 112 HA2 0.06 0.07 0.25 -0.51 4.01 3.87 1cerR1 GLY 112 HA3 0.12 -0.07 0.88 -0.51 4.01 4.42 1cerR1 ALA 113 H 0.10 0.33 0.21 -0.55 8.40 8.49 1cerR1 ALA 113 HA 0.00 0.29 0.82 -0.75 4.34 4.70 1cerR1 ALA 113 HB3 -0.20 -0.01 -0.07 -0.04 1.41 1.08 1cerR1 LYS 114 H -0.02 0.37 0.37 -0.55 8.42 8.59 1cerR1 LYS 114 HA -0.02 0.14 0.82 -0.75 4.32 4.50 1cerR1 LYS 114 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 1cerR1 LYS 114 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 1cerR1 LYS 114 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1cerR1 LYS 114 HG3 0.00 0.07 -0.13 -0.04 1.46 1.36 1cerR1 LYS 114 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 1cerR1 LYS 114 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1cerR1 LYS 114 HE2 0.01 -0.10 0.10 -0.04 2.99 2.97 1cerR1 LYS 114 HE3 0.02 0.15 0.03 -0.04 2.99 3.15 1cerR1 LYS 115 H -0.03 0.37 0.17 -0.55 8.42 8.38 1cerR1 LYS 115 HA 0.08 0.35 1.02 -0.75 4.32 5.01 1cerR1 LYS 115 HB2 -0.01 -0.12 0.00 -0.04 1.87 1.70 1cerR1 LYS 115 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.73 1cerR1 LYS 115 HG2 0.09 -0.14 -0.33 -0.04 1.46 1.04 1cerR1 LYS 115 HG3 0.08 0.01 -0.10 -0.04 1.46 1.41 1cerR1 LYS 115 HD2 0.17 -0.05 0.11 -0.04 1.69 1.89 1cerR1 LYS 115 HD3 0.29 0.13 0.05 -0.04 1.68 2.11 1cerR1 LYS 115 HE2 0.19 -0.07 0.00 -0.04 2.99 3.07 1cerR1 LYS 115 HE3 0.21 -0.03 0.00 -0.04 2.99 3.14 1cerR1 VAL 116 H 0.01 0.65 0.39 -0.55 8.24 8.74 1cerR1 VAL 116 HA -0.17 0.19 0.90 -0.75 4.13 4.29 1cerR1 VAL 116 HB -0.00 0.01 0.18 -0.04 2.12 2.27 1cerR1 VAL 116 HG13 -0.06 -0.05 -0.22 -0.04 0.97 0.60 1cerR1 VAL 116 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.74 1cerR1 ILE 117 H -0.12 0.53 0.24 -0.55 8.25 8.34 1cerR1 ILE 117 HA -0.05 0.16 0.81 -0.75 4.18 4.35 1cerR1 ILE 117 HB -0.09 -0.02 0.09 -0.04 1.89 1.83 1cerR1 ILE 117 HG12 -0.09 -0.00 -0.18 -0.04 1.49 1.17 1cerR1 ILE 117 HG13 -0.09 0.03 -0.46 -0.04 1.21 0.64 1cerR1 ILE 117 HG23 -0.07 -0.02 -0.27 -0.04 0.93 0.53 1cerR1 ILE 117 HD13 -0.12 0.01 -0.20 -0.04 0.88 0.54 1cerR1 ILE 118 H -0.00 0.51 0.01 -0.55 8.25 8.21 1cerR1 ILE 118 HA 0.02 0.14 0.74 -0.75 4.18 4.33 1cerR1 ILE 118 HB 0.03 0.00 0.24 -0.04 1.89 2.13 1cerR1 ILE 118 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.46 1cerR1 ILE 118 HG13 0.02 0.12 -0.01 -0.04 1.21 1.30 1cerR1 ILE 118 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1cerR1 ILE 118 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1cerR1 THR 119 H 0.06 0.41 0.08 -0.55 8.28 8.27 1cerR1 THR 119 HA 0.19 0.13 0.67 -0.75 4.39 4.62 1cerR1 THR 119 HB 0.36 -0.01 0.11 -0.04 4.32 4.74 1cerR1 THR 119 HG23 0.06 0.03 -0.16 -0.04 1.22 1.11 1cerR1 ALA 120 H 0.08 0.46 -0.47 -0.55 8.40 7.93 1cerR1 ALA 120 HA 0.00 0.06 0.20 -0.75 4.34 3.85 1cerR1 ALA 120 HB3 0.01 0.04 -0.14 -0.04 1.41 1.29 1cerR1 PRO 121 HA 0.02 0.04 0.58 -0.51 4.44 4.57 1cerR1 PRO 121 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 1cerR1 PRO 121 HB3 0.00 0.05 0.03 -0.04 2.02 2.07 1cerR1 PRO 121 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.01 1cerR1 PRO 121 HG3 -0.00 -0.10 -0.03 -0.04 2.03 1.85 1cerR1 PRO 121 HD2 -0.01 0.14 0.14 -0.04 3.68 3.91 1cerR1 PRO 121 HD3 -0.02 0.09 0.05 -0.04 3.65 3.73 1cerR1 ALA 122 H 0.02 0.12 0.16 -0.55 8.40 8.16 1cerR1 ALA 122 HA 0.03 0.18 0.82 -0.75 4.34 4.61 1cerR1 ALA 122 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 1cerR1 LYS 122 H 0.04 0.54 0.19 -0.55 8.42 8.63 1cerR1 LYS 122 HA 0.02 0.18 0.85 -0.75 4.32 4.62 1cerR1 LYS 122 HB2 0.02 0.05 -0.03 -0.04 1.87 1.87 1cerR1 LYS 122 HB3 0.03 -0.13 0.17 -0.04 1.79 1.82 1cerR1 LYS 122 HG2 0.03 -0.02 -0.19 -0.04 1.46 1.24 1cerR1 LYS 122 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 1cerR1 LYS 122 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1cerR1 LYS 122 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 1cerR1 LYS 122 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1cerR1 LYS 122 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 1cerR1 GLY 123 H 0.02 0.23 0.10 -0.55 8.43 8.24 1cerR1 GLY 123 HA2 0.03 0.11 0.31 -0.51 4.01 3.94 1cerR1 GLY 123 HA3 0.03 0.02 0.45 -0.51 4.01 4.00 1cerR1 GLU 124 H 0.03 -0.04 -0.29 -0.55 8.60 7.75 1cerR1 GLU 124 HA 0.04 0.08 0.46 -0.75 4.29 4.12 1cerR1 GLU 124 HB2 0.02 0.30 -0.03 -0.04 2.09 2.35 1cerR1 GLU 124 HB3 0.03 -0.15 -0.12 -0.04 1.99 1.70 1cerR1 GLU 124 HG2 0.01 0.04 -0.76 -0.04 2.34 1.59 1cerR1 GLU 124 HG3 0.01 0.04 -0.35 -0.04 2.34 1.99 1cerR1 ASP 125 H 0.06 0.38 0.32 -0.55 8.40 8.61 1cerR1 ASP 125 HA 0.08 0.11 0.54 -0.75 4.63 4.61 1cerR1 ASP 125 HB2 0.11 -0.11 0.19 -0.04 2.71 2.86 1cerR1 ASP 125 HB3 0.21 0.13 0.14 -0.04 2.70 3.14 1cerR1 ILE 126 H -0.00 0.24 0.13 -0.55 8.25 8.06 1cerR1 ILE 126 HA -0.08 0.28 0.85 -0.75 4.18 4.48 1cerR1 ILE 126 HB -0.75 0.01 -0.23 -0.04 1.89 0.88 1cerR1 ILE 126 HG12 -0.14 -0.12 0.00 -0.04 1.49 1.20 1cerR1 ILE 126 HG13 -0.20 0.08 0.06 -0.04 1.21 1.11 1cerR1 ILE 126 HG23 -0.15 -0.03 -0.24 -0.04 0.93 0.46 1cerR1 ILE 126 HD13 -0.30 0.01 -0.14 -0.04 0.88 0.41 1cerR1 THR 127 H -0.06 0.31 0.08 -0.55 8.28 8.05 1cerR1 THR 127 HA -0.02 0.18 0.94 -0.75 4.39 4.74 1cerR1 THR 127 HB -0.01 0.08 0.10 -0.04 4.32 4.44 1cerR1 THR 127 HG23 0.00 -0.03 -0.23 -0.04 1.22 0.93 1cerR1 ILE 128 H -0.04 0.58 0.27 -0.55 8.25 8.51 1cerR1 ILE 128 HA -0.01 0.25 0.97 -0.75 4.18 4.63 1cerR1 ILE 128 HB -0.07 -0.02 -0.00 -0.04 1.89 1.76 1cerR1 ILE 128 HG12 -0.03 0.19 -0.27 -0.04 1.49 1.33 1cerR1 ILE 128 HG13 -0.07 -0.10 -0.30 -0.04 1.21 0.71 1cerR1 ILE 128 HG23 -0.00 -0.03 -0.36 -0.04 0.93 0.50 1cerR1 ILE 128 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1cerR1 VAL 129 H 0.01 0.26 -0.06 -0.55 8.24 7.90 1cerR1 VAL 129 HA -0.02 0.18 0.61 -0.75 4.13 4.14 1cerR1 VAL 129 HB 0.02 -0.03 0.00 -0.04 2.12 2.07 1cerR1 VAL 129 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1cerR1 VAL 129 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 1cerR1 MET 130 H -0.06 0.19 -0.03 -0.55 8.47 8.03 1cerR1 MET 130 HA -0.04 -0.02 0.41 -0.75 4.52 4.12 1cerR1 MET 130 HB2 -0.11 0.05 -0.01 -0.04 2.15 2.03 1cerR1 MET 130 HB3 -0.24 0.07 0.00 -0.04 2.03 1.83 1cerR1 MET 130 HG2 -0.13 -0.07 0.01 -0.04 2.63 2.40 1cerR1 MET 130 HG3 -0.17 0.13 0.00 -0.04 2.56 2.47 1cerR1 MET 130 HE3 -0.42 0.03 -0.08 -0.04 2.10 1.58 1cerR1 GLY 131 H -0.11 0.14 0.09 -0.55 8.43 8.00 1cerR1 GLY 131 HA2 0.14 0.10 0.35 -0.51 4.01 4.09 1cerR1 GLY 131 HA3 0.04 0.14 0.48 -0.51 4.01 4.16 1cerR1 VAL 132 H 0.12 0.27 -0.82 -0.55 8.24 7.27 1cerR1 VAL 132 HA 0.03 0.24 0.97 -0.75 4.13 4.63 1cerR1 VAL 132 HB 0.04 0.06 -0.01 -0.04 2.12 2.17 1cerR1 VAL 132 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1cerR1 VAL 132 HG23 0.03 -0.02 -0.29 -0.04 0.95 0.62 1cerR1 ASN 133 H 0.06 0.36 0.10 -0.55 8.53 8.50 1cerR1 ASN 133 HA -0.06 0.21 0.76 -0.75 4.76 4.92 1cerR1 ASN 133 HB2 -0.02 0.04 0.20 -0.04 2.88 3.05 1cerR1 ASN 133 HB3 -0.01 0.13 -0.08 -0.04 2.79 2.80 1cerR1 ASN 133 HD21 -0.02 0.40 0.21 -0.04 7.03 7.58 1cerR1 ASN 133 HD22 -0.02 0.04 0.14 -0.04 7.74 7.86 1cerR1 HIS 134 H -0.13 0.16 -0.06 -0.55 8.41 7.83 1cerR1 HIS 134 HA -0.01 0.20 0.69 -0.75 4.63 4.75 1cerR1 HIS 134 HB2 -0.03 0.10 0.01 -0.04 3.26 3.30 1cerR1 HIS 134 HB3 -0.04 -0.09 -0.05 -0.04 3.20 2.98 1cerR1 HIS 134 HD2 -0.00 0.09 -0.22 -0.04 6.97 6.80 1cerR1 HIS 134 HE1 -0.01 0.16 -0.02 -0.04 7.75 7.83 1cerR1 GLU 135 H -0.53 0.07 -0.12 -0.55 8.60 7.47 1cerR1 GLU 135 HA -0.10 0.13 0.34 -0.75 4.29 3.91 1cerR1 ALA 136 H -0.05 -0.01 -0.98 -0.55 8.40 6.82 1cerR1 ALA 136 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1cerR1 ALA 136 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1cerR1 TYR 137 H 0.16 0.50 -0.32 -0.55 8.29 8.07 1cerR1 TYR 137 HA -0.03 -0.02 0.59 -0.75 4.56 4.35 1cerR1 TYR 137 HB2 -0.02 -0.11 0.03 -0.04 3.06 2.92 1cerR1 TYR 137 HB3 0.03 0.17 0.07 -0.04 2.98 3.21 1cerR1 TYR 137 HD2 0.02 -0.04 -0.13 -0.04 7.15 6.97 1cerR1 TYR 137 HE2 0.01 0.14 -0.12 -0.04 6.85 6.83 1cerR1 ASP 138 H 0.72 0.12 0.08 -0.55 8.40 8.78 1cerR1 ASP 138 HA -0.29 0.27 0.80 -0.75 4.63 4.66 1cerR1 ASP 138 HB2 -0.10 0.14 -0.10 -0.04 2.71 2.61 1cerR1 ASP 138 HB3 -0.70 -0.11 0.15 -0.04 2.70 2.00 1cerR1 PRO 138 HA -0.37 0.13 0.43 -0.51 4.44 4.12 1cerR1 PRO 138 HB2 -0.09 0.01 0.07 -0.04 2.28 2.23 1cerR1 PRO 138 HB3 -0.05 0.27 0.15 -0.04 2.02 2.34 1cerR1 PRO 138 HG2 -0.13 -0.05 0.13 -0.04 2.03 1.94 1cerR1 PRO 138 HG3 -0.09 0.15 0.11 -0.04 2.03 2.16 1cerR1 PRO 138 HD2 -0.30 0.13 0.23 -0.04 3.68 3.70 1cerR1 PRO 138 HD3 -0.71 0.16 -0.08 -0.04 3.65 2.98 1cerR1 SER 139 H -0.19 0.06 -0.16 -0.55 8.46 7.63 1cerR1 SER 139 HA -0.01 0.15 0.39 -0.75 4.49 4.26 1cerR1 ARG 140 H -0.37 0.08 -0.25 -0.55 8.46 7.37 1cerR1 ARG 140 HA -0.16 0.25 1.02 -0.75 4.34 4.70 1cerR1 HIS 141 H -0.47 0.68 0.07 -0.55 8.41 8.15 1cerR1 HIS 141 HA -0.15 -0.02 0.74 -0.75 4.63 4.44 1cerR1 HIS 141 HB2 -0.04 0.10 0.10 -0.04 3.26 3.38 1cerR1 HIS 141 HB3 0.09 -0.10 -0.05 -0.04 3.20 3.10 1cerR1 HIS 141 HD2 -0.03 0.02 -0.26 -0.04 6.97 6.65 1cerR1 HIS 141 HE1 -0.05 0.24 0.05 -0.04 7.75 7.95 1cerR1 HIS 142 H -0.03 0.01 0.22 -0.55 8.41 8.07 1cerR1 HIS 142 HA 0.09 0.33 1.13 -0.75 4.63 5.43 1cerR1 HIS 142 HB2 0.04 -0.10 0.01 -0.04 3.26 3.16 1cerR1 HIS 142 HB3 0.03 0.14 0.09 -0.04 3.20 3.42 1cerR1 HIS 142 HD2 0.01 -0.06 -0.04 -0.04 6.97 6.84 1cerR1 HIS 142 HE1 -0.01 0.04 -0.08 -0.04 7.75 7.66 1cerR1 ILE 143 H 0.11 0.00 0.14 -0.55 8.25 7.95 1cerR1 ILE 143 HA 0.05 0.25 0.97 -0.75 4.18 4.70 1cerR1 ILE 143 HB 0.08 -0.10 0.31 -0.04 1.89 2.14 1cerR1 ILE 143 HG12 0.06 0.05 0.01 -0.04 1.49 1.58 1cerR1 ILE 143 HG13 0.11 0.02 -0.16 -0.04 1.21 1.13 1cerR1 ILE 143 HG23 0.05 -0.02 0.06 -0.04 0.93 0.98 1cerR1 ILE 143 HD13 0.06 -0.02 0.00 -0.04 0.88 0.88 1cerR1 ILE 144 H 0.02 0.43 -0.02 -0.55 8.25 8.13 1cerR1 ILE 144 HA -0.00 0.11 0.72 -0.75 4.18 4.26 1cerR1 ILE 144 HB -0.06 -0.02 0.04 -0.04 1.89 1.82 1cerR1 ILE 144 HG12 -0.14 0.03 -0.09 -0.04 1.49 1.25 1cerR1 ILE 144 HG13 0.06 -0.07 -0.15 -0.04 1.21 1.01 1cerR1 ILE 144 HG23 -0.08 -0.04 -0.01 -0.04 0.93 0.75 1cerR1 ILE 144 HD13 0.03 0.02 -0.22 -0.04 0.88 0.68 1cerR1 SER 145 H -0.03 0.32 0.27 -0.55 8.46 8.47 1cerR1 SER 145 HA 0.01 0.20 0.64 -0.75 4.49 4.58 1cerR1 SER 145 HB2 0.02 0.04 0.16 -0.04 3.95 4.13 1cerR1 SER 145 HB3 0.00 0.07 0.17 -0.04 3.93 4.13 1cerR1 ASN 146 H 0.03 0.51 0.22 -0.55 8.53 8.75 1cerR1 ASN 146 HA -0.03 0.40 0.90 -0.75 4.76 5.28 1cerR1 ASN 146 HB2 -0.10 -0.04 -0.02 -0.04 2.88 2.68 1cerR1 ASN 146 HB3 -0.07 -0.01 0.02 -0.04 2.79 2.69 1cerR1 ASN 146 HD21 -0.13 -0.18 -0.03 -0.04 7.03 6.65 1cerR1 ASN 146 HD22 -0.08 0.35 0.04 -0.04 7.74 8.01 1cerR1 ALA 147 H 0.05 -0.00 -0.35 -0.55 8.40 7.55 1cerR1 ALA 147 HA 0.05 -0.06 0.08 -0.75 4.34 3.65 1cerR1 ALA 147 HB3 0.05 0.04 -0.22 -0.04 1.41 1.24 1cerR1 SER 148 H 0.04 0.03 0.03 -0.55 8.46 8.01 1cerR1 SER 148 HA -0.07 0.21 0.55 -0.75 4.49 4.43 1cerR1 SER 148 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 1cerR1 SER 148 HB3 -0.02 0.07 0.06 -0.04 3.93 4.00 1cerR1 CYS 149 H -0.13 0.15 0.11 -0.55 8.50 8.08 1cerR1 CYS 149 HA 0.21 0.20 0.34 -0.75 4.58 4.58 1cerR1 CYS 149 HB2 0.36 0.00 -0.01 -0.04 2.97 3.28 1cerR1 CYS 149 HB3 -0.03 0.17 0.13 -0.04 2.97 3.20 1cerR1 THR 150 H 0.04 0.05 -0.09 -0.55 8.28 7.73 1cerR1 THR 150 HA -0.42 0.15 0.19 -0.75 4.39 3.55 1cerR1 THR 150 HB -0.04 -0.10 -0.08 -0.04 4.32 4.05 1cerR1 THR 150 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 1cerR1 THR 151 H -0.03 -0.05 -0.43 -0.55 8.28 7.23 1cerR1 THR 151 HA -0.02 0.14 0.32 -0.75 4.39 4.07 1cerR1 THR 151 HB 0.02 0.10 0.04 -0.04 4.32 4.44 1cerR1 THR 151 HG23 0.01 0.04 -0.24 -0.04 1.22 1.00 1cerR1 ASN 152 H 0.02 0.46 -0.25 -0.55 8.53 8.22 1cerR1 ASN 152 HA 0.01 -0.02 0.14 -0.75 4.76 4.13 1cerR1 ASN 152 HB2 0.10 0.08 0.11 -0.04 2.88 3.13 1cerR1 ASN 152 HB3 0.03 0.01 0.00 -0.04 2.79 2.79 1cerR1 ASN 152 HD21 0.10 0.49 0.03 -0.04 7.03 7.61 1cerR1 ASN 152 HD22 0.18 0.33 -0.03 -0.04 7.74 8.18 1cerR1 SER 153 H -0.21 0.15 -0.64 -0.55 8.46 7.21 1cerR1 SER 153 HA -0.07 0.26 0.46 -0.75 4.49 4.39 1cerR1 SER 153 HB2 -0.22 -0.06 -0.01 -0.04 3.95 3.61 1cerR1 SER 153 HB3 -0.81 0.01 -0.02 -0.04 3.93 3.07 1cerR1 LEU 154 H -0.05 0.44 -0.08 -0.55 8.37 8.13 1cerR1 LEU 154 HA 0.04 0.04 0.49 -0.75 4.35 4.17 1cerR1 LEU 154 HB2 0.10 0.07 0.08 -0.04 1.64 1.84 1cerR1 LEU 154 HB3 0.24 -0.05 -0.09 -0.04 1.64 1.70 1cerR1 LEU 154 HG -0.03 0.09 -0.06 -0.04 1.64 1.61 1cerR1 LEU 154 HD13 -0.04 -0.05 -0.32 -0.04 0.93 0.48 1cerR1 LEU 154 HD23 0.16 -0.02 -0.18 -0.04 0.89 0.81 1cerR1 ALA 155 H 0.03 0.51 -0.06 -0.55 8.40 8.33 1cerR1 ALA 155 HA 0.04 -0.03 0.22 -0.75 4.34 3.82 1cerR1 ALA 155 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1cerR1 PRO 156 HA 0.03 0.06 0.20 -0.51 4.44 4.21 1cerR1 PRO 156 HB2 0.05 0.04 -0.16 -0.04 2.28 2.16 1cerR1 PRO 156 HB3 0.05 -0.00 -0.07 -0.04 2.02 1.96 1cerR1 PRO 156 HG2 0.04 0.12 -0.09 -0.04 2.03 2.06 1cerR1 PRO 156 HG3 0.03 0.02 -0.04 -0.04 2.03 2.00 1cerR1 PRO 156 HD2 0.02 0.11 -0.72 -0.04 3.68 3.04 1cerR1 PRO 156 HD3 0.02 0.07 -0.06 -0.04 3.65 3.64 1cerR1 VAL 157 H 0.03 0.33 -0.53 -0.55 8.24 7.52 1cerR1 VAL 157 HA 0.04 0.07 0.48 -0.75 4.13 3.96 1cerR1 VAL 157 HB 0.03 0.13 0.05 -0.04 2.12 2.28 1cerR1 VAL 157 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.70 1cerR1 VAL 157 HG23 0.06 0.02 -0.09 -0.04 0.95 0.89 1cerR1 MET 158 H 0.00 0.73 -0.02 -0.55 8.47 8.64 1cerR1 MET 158 HA -0.07 -0.03 0.34 -0.75 4.52 4.01 1cerR1 MET 158 HB2 -0.02 0.09 -0.01 -0.04 2.15 2.17 1cerR1 MET 158 HB3 -0.12 -0.03 -0.06 -0.04 2.03 1.77 1cerR1 MET 158 HG2 -0.03 0.11 -0.07 -0.04 2.63 2.61 1cerR1 MET 158 HG3 -0.02 -0.06 -0.21 -0.04 2.56 2.23 1cerR1 MET 158 HE3 -0.12 -0.02 -0.19 -0.04 2.10 1.73 1cerR1 LYS 159 H -0.00 0.69 -0.26 -0.55 8.42 8.29 1cerR1 LYS 159 HA -0.02 -0.01 0.21 -0.75 4.32 3.75 1cerR1 LYS 159 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 1cerR1 LYS 159 HB3 0.00 0.10 0.08 -0.04 1.79 1.94 1cerR1 LYS 159 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.20 1cerR1 LYS 159 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.37 1cerR1 LYS 159 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 1cerR1 LYS 159 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1cerR1 LYS 159 HE2 0.01 0.16 0.04 -0.04 2.99 3.16 1cerR1 LYS 159 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 1cerR1 VAL 160 H 0.00 0.41 -0.23 -0.55 8.24 7.88 1cerR1 VAL 160 HA -0.03 -0.00 0.19 -0.75 4.13 3.52 1cerR1 VAL 160 HB 0.02 0.13 0.13 -0.04 2.12 2.36 1cerR1 VAL 160 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.67 1cerR1 VAL 160 HG23 0.01 0.06 0.06 -0.04 0.95 1.04 1cerR1 LEU 161 H 0.01 0.64 -0.24 -0.55 8.37 8.23 1cerR1 LEU 161 HA 0.15 -0.02 0.33 -0.75 4.35 4.06 1cerR1 LEU 161 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 1cerR1 LEU 161 HB3 0.07 -0.07 -0.10 -0.04 1.64 1.50 1cerR1 LEU 161 HG 0.03 0.17 -0.10 -0.04 1.64 1.70 1cerR1 LEU 161 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1cerR1 LEU 161 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.89 1cerR1 GLU 162 H -0.02 0.85 -0.02 -0.55 8.60 8.86 1cerR1 GLU 162 HA -0.00 -0.20 0.39 -0.75 4.29 3.72 1cerR1 GLU 162 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.05 1cerR1 GLU 162 HB3 -0.03 0.20 0.16 -0.04 1.99 2.29 1cerR1 GLU 162 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.20 1cerR1 GLU 162 HG3 -0.03 0.05 -0.20 -0.04 2.34 2.12 1cerR1 GLU 163 H -0.06 0.58 -0.15 -0.55 8.60 8.43 1cerR1 GLU 163 HA -0.06 0.07 0.38 -0.75 4.29 3.92 1cerR1 GLU 163 HB2 -0.09 0.04 -0.02 -0.04 2.09 1.98 1cerR1 GLU 163 HB3 -0.07 -0.04 0.06 -0.04 1.99 1.90 1cerR1 GLU 163 HG2 -0.04 -0.07 -0.03 -0.04 2.34 2.16 1cerR1 GLU 163 HG3 -0.04 0.32 -0.02 -0.04 2.34 2.56 1cerR1 ALA 164 H -0.21 0.34 -0.23 -0.55 8.40 7.75 1cerR1 ALA 164 HA -0.34 0.19 0.86 -0.75 4.34 4.29 1cerR1 ALA 164 HB3 -0.72 -0.02 0.05 -0.04 1.41 0.68 1cerR1 PHE 165 H -0.14 0.43 0.07 -0.55 8.34 8.15 1cerR1 PHE 165 HA -0.01 0.21 1.00 -0.75 4.62 5.06 1cerR1 PHE 165 HB2 -0.02 0.02 -0.05 -0.04 3.15 3.06 1cerR1 PHE 165 HB3 -0.02 -0.10 0.01 -0.04 3.06 2.91 1cerR1 PHE 165 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.22 1cerR1 PHE 165 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.21 1cerR1 PHE 165 HZ -0.00 0.04 -0.31 -0.04 7.32 7.00 1cerR1 GLY 166 H 0.05 0.22 0.17 -0.55 8.43 8.33 1cerR1 GLY 166 HA2 0.01 0.07 0.49 -0.51 4.01 4.07 1cerR1 GLY 166 HA3 0.03 0.13 0.53 -0.51 4.01 4.19 1cerR1 VAL 167 H -0.01 0.16 0.13 -0.55 8.24 7.97 1cerR1 VAL 167 HA -0.01 0.15 0.83 -0.75 4.13 4.34 1cerR1 VAL 167 HB -0.06 0.01 0.00 -0.04 2.12 2.02 1cerR1 VAL 167 HG13 -0.12 0.01 -0.27 -0.04 0.97 0.54 1cerR1 VAL 167 HG23 -0.06 -0.03 -0.20 -0.04 0.95 0.62 1cerR1 GLU 168 H -0.02 0.74 0.45 -0.55 8.60 9.22 1cerR1 GLU 168 HA -0.01 0.17 0.90 -0.75 4.29 4.59 1cerR1 GLU 168 HB2 -0.01 0.09 0.01 -0.04 2.09 2.14 1cerR1 GLU 168 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1cerR1 GLU 168 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1cerR1 GLU 168 HG3 -0.00 0.00 -0.08 -0.04 2.34 2.22 1cerR1 LYS 169 H -0.03 0.33 0.40 -0.55 8.42 8.57 1cerR1 LYS 169 HA 0.00 0.34 0.70 -0.75 4.32 4.61 1cerR1 LYS 169 HB2 -0.00 -0.10 0.01 -0.04 1.87 1.73 1cerR1 LYS 169 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1cerR1 LYS 169 HG2 0.01 0.15 0.13 -0.04 1.46 1.71 1cerR1 LYS 169 HG3 0.00 -0.03 -0.30 -0.04 1.46 1.09 1cerR1 LYS 169 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1cerR1 LYS 169 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1cerR1 LYS 169 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.86 1cerR1 LYS 169 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 1cerR1 ALA 170 H 0.06 0.39 0.25 -0.55 8.40 8.56 1cerR1 ALA 170 HA -0.01 0.19 0.90 -0.75 4.34 4.67 1cerR1 ALA 170 HB3 -0.26 0.01 -0.08 -0.04 1.41 1.03 1cerR1 LEU 171 H 0.06 0.50 0.40 -0.55 8.37 8.79 1cerR1 LEU 171 HA 0.16 0.24 1.07 -0.75 4.35 5.07 1cerR1 LEU 171 HB2 0.03 -0.01 0.13 -0.04 1.64 1.76 1cerR1 LEU 171 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 1cerR1 LEU 171 HG 0.05 -0.03 -0.23 -0.04 1.64 1.40 1cerR1 LEU 171 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1cerR1 LEU 171 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1cerR1 MET 172 H 0.01 0.38 0.51 -0.55 8.47 8.82 1cerR1 MET 172 HA 0.01 0.19 0.81 -0.75 4.52 4.77 1cerR1 MET 172 HB2 0.04 0.08 0.03 -0.04 2.15 2.26 1cerR1 MET 172 HB3 0.24 0.03 -0.18 -0.04 2.03 2.08 1cerR1 MET 172 HG2 -0.05 -0.00 -0.22 -0.04 2.63 2.31 1cerR1 MET 172 HG3 -0.16 0.05 -0.04 -0.04 2.56 2.37 1cerR1 MET 172 HE3 -0.14 -0.03 -0.21 -0.04 2.10 1.67 1cerR1 THR 173 H -0.04 0.76 0.40 -0.55 8.28 8.85 1cerR1 THR 173 HA -0.03 0.17 0.95 -0.75 4.39 4.74 1cerR1 THR 173 HB -0.03 0.00 0.10 -0.04 4.32 4.35 1cerR1 THR 173 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 1cerR1 THR 174 H 0.00 0.47 0.31 -0.55 8.28 8.51 1cerR1 THR 174 HA 0.07 0.27 1.15 -0.75 4.39 5.13 1cerR1 THR 174 HB 0.08 -0.03 -0.00 -0.04 4.32 4.33 1cerR1 THR 174 HG23 0.00 0.02 0.11 -0.04 1.22 1.31 1cerR1 VAL 175 H 0.04 0.72 0.35 -0.55 8.24 8.81 1cerR1 VAL 175 HA 0.05 0.24 0.89 -0.75 4.13 4.55 1cerR1 VAL 175 HB -0.01 -0.09 0.17 -0.04 2.12 2.15 1cerR1 VAL 175 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1cerR1 VAL 175 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 1cerR1 HIS 176 H 0.11 0.75 0.39 -0.55 8.41 9.12 1cerR1 HIS 176 HA -0.08 0.05 1.13 -0.75 4.63 4.97 1cerR1 HIS 176 HB2 0.02 -0.08 -0.37 -0.04 3.26 2.79 1cerR1 HIS 176 HB3 0.01 0.05 -0.01 -0.04 3.20 3.21 1cerR1 HIS 176 HD2 0.02 0.37 -0.11 -0.04 6.97 7.20 1cerR1 HIS 176 HE1 0.18 -0.12 -0.04 -0.04 7.75 7.73 1cerR1 SER 177 H -0.39 0.18 0.24 -0.55 8.46 7.94 1cerR1 SER 177 HA -0.17 0.06 0.57 -0.75 4.49 4.19 1cerR1 SER 177 HB2 -0.27 -0.15 -0.14 -0.04 3.95 3.36 1cerR1 SER 177 HB3 -0.36 0.26 -0.17 -0.04 3.93 3.62 1cerR1 TYR 178 H -0.42 0.38 0.37 -0.55 8.29 8.08 1cerR1 TYR 178 HA 0.07 0.03 0.50 -0.75 4.56 4.41 1cerR1 TYR 178 HB2 0.02 -0.06 0.10 -0.04 3.06 3.08 1cerR1 TYR 178 HB3 0.02 0.11 0.10 -0.04 2.98 3.17 1cerR1 TYR 178 HD2 0.01 0.07 -0.24 -0.04 7.15 6.95 1cerR1 TYR 178 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.66 1cerR1 THR 179 H 0.19 0.23 0.24 -0.55 8.28 8.40 1cerR1 THR 179 HA 0.17 0.24 0.76 -0.75 4.39 4.80 1cerR1 THR 179 HB 0.09 -0.12 0.14 -0.04 4.32 4.39 1cerR1 THR 179 HG23 0.15 0.05 -0.16 -0.04 1.22 1.22 1cerR1 ASN 180 H 0.08 0.16 0.15 -0.55 8.53 8.37 1cerR1 ASN 180 HA 0.04 0.15 0.30 -0.75 4.76 4.50 1cerR1 ASN 180 HB2 0.05 -0.07 0.18 -0.04 2.88 3.00 1cerR1 ASN 180 HB3 0.04 0.07 0.19 -0.04 2.79 3.04 1cerR1 ASN 180 HD21 0.04 0.04 0.05 -0.04 7.03 7.13 1cerR1 ASN 180 HD22 0.04 -0.10 0.10 -0.04 7.74 7.74 1cerR1 ASP 181 H 0.06 0.03 -0.72 -0.55 8.40 7.23 1cerR1 ASP 181 HA 0.07 0.25 1.02 -0.75 4.63 5.23 1cerR1 ASP 181 HB2 0.12 0.00 0.19 -0.04 2.71 2.98 1cerR1 ASP 181 HB3 0.06 -0.04 0.02 -0.04 2.70 2.69 1cerR1 GLN 182 H 0.03 0.32 0.07 -0.55 8.47 8.34 1cerR1 GLN 182 HA -0.07 0.23 0.90 -0.75 4.36 4.67 1cerR1 GLN 182 HB2 -0.02 0.02 0.09 -0.04 2.15 2.20 1cerR1 GLN 182 HB3 -0.06 0.06 0.17 -0.04 2.02 2.15 1cerR1 GLN 182 HG2 -0.03 0.05 0.03 -0.04 2.40 2.41 1cerR1 GLN 182 HG3 0.04 -0.15 0.01 -0.04 2.39 2.25 1cerR1 GLN 182 HE21 0.06 0.05 -0.01 -0.04 6.97 7.03 1cerR1 GLN 182 HE22 -0.02 0.10 0.02 -0.04 7.69 7.75 1cerR1 ARG 183 H -0.07 0.34 0.11 -0.55 8.46 8.29 1cerR1 ARG 183 HA -0.03 0.15 0.88 -0.75 4.34 4.59 1cerR1 ARG 183 HB2 -0.04 0.10 -0.39 -0.04 1.90 1.52 1cerR1 ARG 183 HB3 -0.02 0.02 -0.16 -0.04 1.80 1.60 1cerR1 ARG 183 HG2 -0.02 0.12 -0.10 -0.04 1.67 1.63 1cerR1 ARG 183 HG3 0.02 0.15 -0.05 -0.04 1.67 1.75 1cerR1 ARG 183 HD2 0.02 -0.09 -0.04 -0.04 3.22 3.07 1cerR1 ARG 183 HD3 0.06 0.07 -0.41 -0.04 3.22 2.89 1cerR1 LEU 184 H -0.05 0.18 0.10 -0.55 8.37 8.06 1cerR1 LEU 184 HA -0.12 0.01 0.37 -0.75 4.35 3.85 1cerR1 LEU 184 HB2 -0.05 0.03 0.13 -0.04 1.64 1.71 1cerR1 LEU 184 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 1cerR1 LEU 184 HG -0.04 0.01 -0.07 -0.04 1.64 1.50 1cerR1 LEU 184 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.81 1cerR1 LEU 184 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.83 1cerR1 LEU 185 H -0.03 0.20 0.00 -0.55 8.37 7.99 1cerR1 LEU 185 HA -0.03 0.08 0.75 -0.75 4.35 4.39 1cerR1 LEU 185 HB2 -0.02 -0.01 0.00 -0.04 1.64 1.58 1cerR1 LEU 185 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.63 1cerR1 LEU 185 HG -0.03 -0.01 -0.36 -0.04 1.64 1.19 1cerR1 LEU 185 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 1cerR1 LEU 185 HD23 -0.01 0.01 0.02 -0.04 0.89 0.86 1cerR1 ASP 186 H -0.02 0.04 0.12 -0.55 8.40 7.99 1cerR1 ASP 186 HA -0.02 0.32 0.50 -0.75 4.63 4.67 1cerR1 ASP 186 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.78 1cerR1 ASP 186 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.69 1cerR1 LEU 187 H -0.00 0.81 0.37 -0.55 8.37 9.00 1cerR1 LEU 187 HA 0.01 0.06 0.78 -0.75 4.35 4.44 1cerR1 LEU 187 HB2 0.00 0.15 -0.17 -0.04 1.64 1.57 1cerR1 LEU 187 HB3 0.02 -0.01 0.02 -0.04 1.64 1.64 1cerR1 LEU 187 HG 0.02 0.05 0.02 -0.04 1.64 1.69 1cerR1 LEU 187 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 1cerR1 LEU 187 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 1cerR1 PRO 188 HA 0.04 0.00 0.44 -0.51 4.44 4.41 1cerR1 PRO 188 HB2 0.02 -0.01 0.04 -0.04 2.28 2.30 1cerR1 PRO 188 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1cerR1 PRO 188 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1cerR1 PRO 188 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1cerR1 PRO 188 HD2 0.01 0.09 0.21 -0.04 3.68 3.96 1cerR1 PRO 188 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 1cerR1 HIS 190 H 0.09 0.31 0.22 -0.55 8.41 8.49 1cerR1 HIS 190 HA -0.01 0.09 0.46 -0.75 4.63 4.41 1cerR1 HIS 190 HB2 -0.01 0.25 -0.29 -0.04 3.26 3.17 1cerR1 HIS 190 HB3 -0.01 0.05 -0.15 -0.04 3.20 3.05 1cerR1 HIS 190 HD2 -0.01 0.09 -0.03 -0.04 6.97 6.98 1cerR1 HIS 190 HE1 -0.01 -0.06 0.12 -0.04 7.75 7.76 1cerR1 LYS 191 H -0.42 0.14 0.14 -0.55 8.42 7.72 1cerR1 LYS 191 HA 0.02 0.16 0.71 -0.75 4.32 4.45 1cerR1 LYS 191 HB2 -0.12 -0.03 0.17 -0.04 1.87 1.85 1cerR1 LYS 191 HB3 0.00 0.00 -0.01 -0.04 1.79 1.74 1cerR1 LYS 191 HG2 -0.03 0.03 0.05 -0.04 1.46 1.47 1cerR1 LYS 191 HG3 -0.09 0.00 -0.01 -0.04 1.46 1.33 1cerR1 LYS 191 HD2 -0.10 -0.00 0.04 -0.04 1.69 1.58 1cerR1 LYS 191 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1cerR1 LYS 191 HE2 -0.07 0.02 0.00 -0.04 2.99 2.90 1cerR1 LYS 191 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1cerR1 ASP 192 H 0.71 0.09 0.04 -0.55 8.40 8.69 1cerR1 ASP 192 HA 0.07 0.13 0.66 -0.75 4.63 4.73 1cerR1 ASP 192 HB2 0.14 0.06 0.16 -0.04 2.71 3.03 1cerR1 ASP 192 HB3 -0.04 0.00 0.21 -0.04 2.70 2.83 1cerR1 LEU 193 H 0.03 0.24 0.11 -0.55 8.37 8.20 1cerR1 LEU 193 HA 0.01 0.15 0.43 -0.75 4.35 4.19 1cerR1 LEU 193 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.58 1cerR1 LEU 193 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 1cerR1 LEU 193 HG 0.02 0.04 0.05 -0.04 1.64 1.71 1cerR1 LEU 193 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 1cerR1 LEU 193 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1cerR1 ARG 194 H -0.02 -0.00 -0.22 -0.55 8.46 7.66 1cerR1 ARG 194 HA -0.03 0.17 0.72 -0.75 4.34 4.45 1cerR1 ARG 194 HB2 -0.04 -0.10 0.09 -0.04 1.90 1.82 1cerR1 ARG 194 HB3 -0.03 0.11 0.07 -0.04 1.80 1.91 1cerR1 ARG 194 HG2 -0.01 -0.17 0.07 -0.04 1.67 1.51 1cerR1 ARG 194 HG3 -0.02 0.10 0.09 -0.04 1.67 1.80 1cerR1 ARG 194 HD2 -0.01 0.06 0.10 -0.04 3.22 3.33 1cerR1 ARG 194 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1cerR1 ARG 195 H -0.13 -0.03 -0.16 -0.55 8.46 7.59 1cerR1 ARG 195 HA -0.14 0.21 0.60 -0.75 4.34 4.25 1cerR1 ARG 195 HB2 -0.59 -0.04 0.14 -0.04 1.90 1.37 1cerR1 ARG 195 HB3 -0.39 0.07 0.22 -0.04 1.80 1.65 1cerR1 ARG 195 HG2 -0.09 0.07 -0.06 -0.04 1.67 1.55 1cerR1 ARG 195 HG3 -0.10 -0.09 -0.00 -0.04 1.67 1.44 1cerR1 ARG 195 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.12 1cerR1 ARG 195 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1cerR1 ALA 196 H -0.10 0.07 -0.63 -0.55 8.40 7.18 1cerR1 ALA 196 HA -0.04 0.15 0.41 -0.75 4.34 4.10 1cerR1 ALA 196 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1cerR1 ARG 197 H -0.07 0.21 -0.53 -0.55 8.46 7.52 1cerR1 ARG 197 HA -0.03 -0.01 0.64 -0.75 4.34 4.19 1cerR1 ARG 197 HB2 -0.03 0.13 -0.09 -0.04 1.90 1.87 1cerR1 ARG 197 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 1cerR1 ARG 197 HG2 -0.03 0.09 -0.04 -0.04 1.67 1.65 1cerR1 ARG 197 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1cerR1 ARG 197 HD2 -0.02 -0.04 -0.13 -0.04 3.22 2.99 1cerR1 ARG 197 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 1cerR1 ALA 198 H -0.02 0.03 0.05 -0.55 8.40 7.91 1cerR1 ALA 198 HA -0.05 0.15 -0.11 -0.75 4.34 3.57 1cerR1 ALA 198 HB3 -0.03 -0.04 0.17 -0.04 1.41 1.48 1cerR1 ALA 199 H -0.10 0.68 0.31 -0.55 8.40 8.75 1cerR1 ALA 199 HA -0.03 0.10 0.26 -0.75 4.34 3.91 1cerR1 ALA 199 HB3 -0.22 -0.05 -0.00 -0.04 1.41 1.10 1cerR1 ALA 200 H -0.11 0.16 -0.03 -0.55 8.40 7.88 1cerR1 ALA 200 HA 0.13 0.16 0.83 -0.75 4.34 4.71 1cerR1 ALA 200 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1cerR1 ILE 201 H -0.00 0.25 -0.32 -0.55 8.25 7.63 1cerR1 ILE 201 HA 0.02 0.22 0.91 -0.75 4.18 4.58 1cerR1 ILE 201 HB 0.01 -0.01 0.18 -0.04 1.89 2.02 1cerR1 ILE 201 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.44 1cerR1 ILE 201 HG13 -0.00 0.01 0.01 -0.04 1.21 1.19 1cerR1 ILE 201 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1cerR1 ILE 201 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.84 1cerR1 ASN 202 H 0.04 0.34 -0.28 -0.55 8.53 8.08 1cerR1 ASN 202 HA 0.01 0.08 0.79 -0.75 4.76 4.89 1cerR1 ASN 202 HB2 0.00 0.26 -0.13 -0.04 2.88 2.98 1cerR1 ASN 202 HB3 0.01 0.03 -0.33 -0.04 2.79 2.46 1cerR1 ASN 202 HD21 -0.01 -0.13 -0.05 -0.04 7.03 6.81 1cerR1 ASN 202 HD22 -0.01 0.42 -0.08 -0.04 7.74 8.02 1cerR1 ILE 203 H 0.02 0.16 0.14 -0.55 8.25 8.01 1cerR1 ILE 203 HA 0.03 0.19 0.77 -0.75 4.18 4.42 1cerR1 ILE 203 HB 0.01 -0.03 0.19 -0.04 1.89 2.02 1cerR1 ILE 203 HG12 0.02 0.01 0.03 -0.04 1.49 1.52 1cerR1 ILE 203 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 1cerR1 ILE 203 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1cerR1 ILE 203 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1cerR1 ILE 204 H 0.03 0.74 0.22 -0.55 8.25 8.69 1cerR1 ILE 204 HA 0.00 0.27 1.06 -0.75 4.18 4.76 1cerR1 ILE 204 HB 0.01 -0.06 0.10 -0.04 1.89 1.91 1cerR1 ILE 204 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.38 1cerR1 ILE 204 HG13 0.00 -0.07 -0.62 -0.04 1.21 0.48 1cerR1 ILE 204 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.56 1cerR1 ILE 204 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 1cerR1 PRO 205 HA -0.00 0.18 0.85 -0.51 4.44 4.95 1cerR1 PRO 205 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.27 1cerR1 PRO 205 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1cerR1 PRO 205 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 1cerR1 PRO 205 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1cerR1 PRO 205 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 1cerR1 PRO 205 HD3 0.00 0.28 0.15 -0.04 3.65 4.04 1cerR1 THR 206 H -0.02 0.75 0.45 -0.55 8.28 8.92 1cerR1 THR 206 HA -0.02 0.07 0.77 -0.75 4.39 4.46 1cerR1 THR 206 HB -0.02 0.06 -0.28 -0.04 4.32 4.04 1cerR1 THR 206 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 1cerR1 THR 207 H -0.02 0.09 0.19 -0.55 8.28 7.99 1cerR1 THR 207 HA -0.03 0.15 0.77 -0.75 4.39 4.53 1cerR1 THR 207 HB -0.03 0.04 0.13 -0.04 4.32 4.43 1cerR1 THR 207 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 1cerR1 THR 208 H -0.05 0.35 0.20 -0.55 8.28 8.24 1cerR1 THR 208 HA -0.05 0.17 0.68 -0.75 4.39 4.44 1cerR1 THR 208 HB -0.07 0.16 -0.27 -0.04 4.32 4.10 1cerR1 THR 208 HG23 -0.08 0.01 -0.29 -0.04 1.22 0.81 1cerR1 GLY 209 H -0.05 0.21 0.12 -0.55 8.43 8.16 1cerR1 GLY 209 HA2 -0.06 0.25 0.85 -0.51 4.01 4.54 1cerR1 GLY 209 HA3 -0.04 0.12 0.34 -0.51 4.01 3.92 1cerR1 ALA 210 H -0.08 0.07 -0.18 -0.55 8.40 7.66 1cerR1 ALA 210 HA -0.06 0.03 0.13 -0.75 4.34 3.69 1cerR1 ALA 210 HB3 -0.08 0.02 -0.14 -0.04 1.41 1.17 1cerR1 ALA 211 H -0.21 0.08 -0.59 -0.55 8.40 7.13 1cerR1 ALA 211 HA -0.55 0.14 0.26 -0.75 4.34 3.43 1cerR1 ALA 211 HB3 -0.87 0.02 -0.27 -0.04 1.41 0.25 1cerR1 LYS 212 H -0.17 0.05 -0.07 -0.55 8.42 7.68 1cerR1 LYS 212 HA -0.04 0.17 0.44 -0.75 4.32 4.14 1cerR1 LYS 212 HB2 -0.06 0.01 0.26 -0.04 1.87 2.04 1cerR1 LYS 212 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 1cerR1 LYS 212 HG2 -0.03 0.07 0.15 -0.04 1.46 1.60 1cerR1 LYS 212 HG3 -0.08 -0.05 0.18 -0.04 1.46 1.47 1cerR1 LYS 212 HD2 -0.05 -0.04 0.12 -0.04 1.69 1.68 1cerR1 LYS 212 HD3 -0.03 0.00 0.07 -0.04 1.68 1.69 1cerR1 LYS 212 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 1cerR1 LYS 212 HE3 -0.03 0.01 0.09 -0.04 2.99 3.02 1cerR1 ALA 213 H -0.05 0.65 -0.10 -0.55 8.40 8.36 1cerR1 ALA 213 HA -0.00 0.06 0.14 -0.75 4.34 3.78 1cerR1 ALA 213 HB3 -0.01 -0.02 -0.07 -0.04 1.41 1.27 1cerR1 THR 214 H 0.00 0.36 -0.98 -0.55 8.28 7.11 1cerR1 THR 214 HA 0.05 0.00 0.43 -0.75 4.39 4.12 1cerR1 THR 214 HB 0.24 0.37 0.07 -0.04 4.32 4.96 1cerR1 THR 214 HG23 0.19 -0.02 -0.16 -0.04 1.22 1.18 1cerR1 ALA 215 H 0.07 0.60 -0.03 -0.55 8.40 8.50 1cerR1 ALA 215 HA 0.06 0.27 0.30 -0.75 4.34 4.22 1cerR1 ALA 215 HB3 0.05 0.01 0.01 -0.04 1.41 1.45 1cerR1 LEU 216 H 0.02 0.23 -0.80 -0.55 8.37 7.28 1cerR1 LEU 216 HA 0.01 0.08 0.30 -0.75 4.35 3.99 1cerR1 LEU 216 HB2 0.01 0.13 -0.13 -0.04 1.64 1.61 1cerR1 LEU 216 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 1cerR1 LEU 216 HG 0.01 -0.08 -0.05 -0.04 1.64 1.48 1cerR1 LEU 216 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1cerR1 LEU 216 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 1cerR1 VAL 217 H 0.02 0.43 -0.39 -0.55 8.24 7.76 1cerR1 VAL 217 HA 0.00 0.21 0.81 -0.75 4.13 4.41 1cerR1 VAL 217 HB 0.01 -0.07 0.01 -0.04 2.12 2.03 1cerR1 VAL 217 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1cerR1 VAL 217 HG23 0.03 0.00 -0.06 -0.04 0.95 0.87 1cerR1 LEU 218 H 0.03 0.38 -0.17 -0.55 8.37 8.06 1cerR1 LEU 218 HA 0.00 0.18 0.75 -0.75 4.35 4.53 1cerR1 LEU 218 HB2 0.03 0.00 0.04 -0.04 1.64 1.67 1cerR1 LEU 218 HB3 0.00 -0.05 0.01 -0.04 1.64 1.55 1cerR1 LEU 218 HG 0.02 -0.06 -0.42 -0.04 1.64 1.13 1cerR1 LEU 218 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1cerR1 LEU 218 HD23 -0.00 0.05 -0.05 -0.04 0.89 0.85 1cerR1 PRO 219 HA 0.02 0.25 0.57 -0.51 4.44 4.77 1cerR1 PRO 219 HB2 0.00 0.00 0.01 -0.04 2.28 2.26 1cerR1 PRO 219 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1cerR1 PRO 219 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 1cerR1 PRO 219 HG3 0.01 0.10 -0.15 -0.04 2.03 1.95 1cerR1 PRO 219 HD2 -0.00 0.06 0.08 -0.04 3.68 3.78 1cerR1 PRO 219 HD3 0.00 0.35 -0.52 -0.04 3.65 3.44 1cerR1 SER 220 H 0.00 0.11 -0.31 -0.55 8.46 7.71 1cerR1 SER 220 HA 0.00 0.09 0.32 -0.75 4.49 4.15 1cerR1 SER 220 HB2 -0.01 0.04 -0.15 -0.04 3.95 3.78 1cerR1 SER 220 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 1cerR1 LEU 221 H 0.02 0.34 -0.43 -0.55 8.37 7.75 1cerR1 LEU 221 HA 0.01 0.23 0.55 -0.75 4.35 4.39 1cerR1 LEU 221 HB2 0.07 0.08 -0.09 -0.04 1.64 1.66 1cerR1 LEU 221 HB3 0.08 -0.09 -0.05 -0.04 1.64 1.54 1cerR1 LEU 221 HG -0.03 -0.06 -0.16 -0.04 1.64 1.35 1cerR1 LEU 221 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.62 1cerR1 LEU 221 HD23 -0.12 0.03 -0.21 -0.04 0.89 0.56 1cerR1 LYS 222 H 0.03 0.48 -0.37 -0.55 8.42 8.01 1cerR1 LYS 222 HA 0.04 -0.10 0.47 -0.75 4.32 3.97 1cerR1 LYS 222 HB2 0.02 0.46 0.24 -0.04 1.87 2.55 1cerR1 LYS 222 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 1cerR1 LYS 222 HG2 0.02 -0.04 0.05 -0.04 1.46 1.46 1cerR1 LYS 222 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 1cerR1 LYS 222 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 1cerR1 LYS 222 HD3 0.02 -0.13 0.08 -0.04 1.68 1.61 1cerR1 LYS 222 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1cerR1 LYS 222 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1cerR1 GLY 223 H 0.04 0.06 0.25 -0.55 8.43 8.23 1cerR1 GLY 223 HA2 0.03 -0.06 0.38 -0.51 4.01 3.84 1cerR1 GLY 223 HA3 0.02 0.06 0.36 -0.51 4.01 3.94 1cerR1 ARG 224 H 0.07 0.70 -0.49 -0.55 8.46 8.18 1cerR1 ARG 224 HA 0.05 0.14 0.92 -0.75 4.34 4.69 1cerR1 ARG 224 HB2 0.03 0.02 -0.06 -0.04 1.90 1.85 1cerR1 ARG 224 HB3 0.01 -0.09 0.12 -0.04 1.80 1.80 1cerR1 ARG 224 HG2 0.02 -0.05 0.10 -0.04 1.67 1.69 1cerR1 ARG 224 HG3 0.02 0.02 -0.19 -0.04 1.67 1.48 1cerR1 ARG 224 HD2 0.00 0.14 0.09 -0.04 3.22 3.41 1cerR1 ARG 224 HD3 -0.00 0.26 0.13 -0.04 3.22 3.57 1cerR1 PHE 225 H 0.15 0.20 -0.00 -0.55 8.34 8.13 1cerR1 PHE 225 HA -0.01 0.42 0.98 -0.75 4.62 5.25 1cerR1 PHE 225 HB2 -0.01 0.05 -0.33 -0.04 3.15 2.82 1cerR1 PHE 225 HB3 -0.01 -0.03 -0.07 -0.04 3.06 2.91 1cerR1 PHE 225 HD2 -0.01 0.28 0.01 -0.04 7.28 7.52 1cerR1 PHE 225 HE2 -0.02 -0.03 -0.29 -0.04 7.38 7.00 1cerR1 PHE 225 HZ -0.03 -0.05 -0.20 -0.04 7.32 7.00 1cerR1 ASP 226 H 0.16 0.54 0.39 -0.55 8.40 8.94 1cerR1 ASP 226 HA -0.23 -0.04 0.51 -0.75 4.63 4.12 1cerR1 ASP 226 HB2 -0.01 0.10 -0.23 -0.04 2.71 2.52 1cerR1 ASP 226 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 1cerR1 GLY 227 H -0.13 0.24 0.27 -0.55 8.43 8.26 1cerR1 GLY 227 HA2 -0.07 0.10 0.70 -0.51 4.01 4.23 1cerR1 GLY 227 HA3 -0.15 0.01 0.47 -0.51 4.01 3.83 1cerR1 MET 228 H -0.05 0.54 0.51 -0.55 8.47 8.92 1cerR1 MET 228 HA -0.04 0.11 0.93 -0.75 4.52 4.76 1cerR1 MET 228 HB2 -0.03 -0.00 -0.09 -0.04 2.15 1.99 1cerR1 MET 228 HB3 -0.02 -0.03 0.02 -0.04 2.03 1.96 1cerR1 MET 228 HG2 -0.02 -0.00 0.03 -0.04 2.63 2.60 1cerR1 MET 228 HG3 -0.02 0.05 0.23 -0.04 2.56 2.78 1cerR1 MET 228 HE3 -0.02 -0.02 -0.11 -0.04 2.10 1.91 1cerR1 ALA 229 H -0.03 0.57 0.37 -0.55 8.40 8.76 1cerR1 ALA 229 HA -0.01 0.14 0.94 -0.75 4.34 4.66 1cerR1 ALA 229 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.25 1cerR1 LEU 230 H 0.02 0.83 0.40 -0.55 8.37 9.08 1cerR1 LEU 230 HA 0.01 0.19 0.79 -0.75 4.35 4.58 1cerR1 LEU 230 HB2 0.02 -0.07 0.17 -0.04 1.64 1.73 1cerR1 LEU 230 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 1cerR1 LEU 230 HG 0.00 -0.09 -0.25 -0.04 1.64 1.27 1cerR1 LEU 230 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 1cerR1 LEU 230 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 1cerR1 ARG 231 H 0.03 0.70 0.24 -0.55 8.46 8.87 1cerR1 ARG 231 HA 0.10 0.26 0.82 -0.75 4.34 4.77 1cerR1 ARG 231 HB2 0.05 -0.03 0.21 -0.04 1.90 2.09 1cerR1 ARG 231 HB3 0.11 0.04 0.05 -0.04 1.80 1.96 1cerR1 ARG 231 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.57 1cerR1 ARG 231 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 1cerR1 ARG 231 HD2 0.15 0.02 -0.07 -0.04 3.22 3.29 1cerR1 ARG 231 HD3 0.11 0.03 -0.12 -0.04 3.22 3.20 1cerR1 VAL 232 H 0.06 0.60 0.34 -0.55 8.24 8.70 1cerR1 VAL 232 HA 0.06 0.27 0.95 -0.75 4.13 4.65 1cerR1 VAL 232 HB 0.03 0.05 0.04 -0.04 2.12 2.19 1cerR1 VAL 232 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 1cerR1 VAL 232 HG23 -0.00 -0.02 -0.24 -0.04 0.95 0.64 1cerR1 PRO 233 HA 0.28 0.15 0.52 -0.51 4.44 4.89 1cerR1 PRO 233 HB2 0.07 -0.04 0.27 -0.04 2.28 2.54 1cerR1 PRO 233 HB3 0.15 0.12 0.23 -0.04 2.02 2.48 1cerR1 PRO 233 HG2 0.05 0.00 -0.06 -0.04 2.03 1.98 1cerR1 PRO 233 HG3 0.08 0.15 -0.09 -0.04 2.03 2.13 1cerR1 PRO 233 HD2 0.03 0.04 0.06 -0.04 3.68 3.77 1cerR1 PRO 233 HD3 0.05 0.07 0.14 -0.04 3.65 3.87 1cerR1 THR 234 H -0.22 0.48 0.15 -0.55 8.28 8.14 1cerR1 THR 234 HA -0.16 0.18 0.85 -0.75 4.39 4.50 1cerR1 THR 234 HB -0.15 -0.02 0.06 -0.04 4.32 4.17 1cerR1 THR 234 HG23 -0.05 0.00 -0.17 -0.04 1.22 0.97 1cerR1 ALA 235 H -0.24 0.17 0.14 -0.55 8.40 7.92 1cerR1 ALA 235 HA -0.77 0.27 0.97 -0.75 4.34 4.06 1cerR1 ALA 235 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 1cerR1 THR 236 H -0.20 0.22 -0.08 -0.55 8.28 7.67 1cerR1 THR 236 HA -0.14 0.02 0.18 -0.75 4.39 3.70 1cerR1 THR 236 HB -0.08 0.33 0.18 -0.04 4.32 4.72 1cerR1 THR 236 HG23 -0.11 -0.01 -0.05 -0.04 1.22 1.01 1cerR1 GLY 237 H -0.17 0.03 0.08 -0.55 8.43 7.82 1cerR1 GLY 237 HA2 -0.06 0.06 0.48 -0.51 4.01 3.98 1cerR1 GLY 237 HA3 -0.05 0.22 0.79 -0.51 4.01 4.46 1cerR1 SER 238 H -0.19 0.58 0.47 -0.55 8.46 8.77 1cerR1 SER 238 HA -0.18 0.20 0.78 -0.75 4.49 4.54 1cerR1 SER 238 HB2 -1.49 -0.03 0.03 -0.04 3.95 2.43 1cerR1 SER 238 HB3 -0.33 0.15 0.15 -0.04 3.93 3.85 1cerR1 ILE 239 H -0.09 0.84 0.44 -0.55 8.25 8.89 1cerR1 ILE 239 HA -0.07 0.26 1.04 -0.75 4.18 4.66 1cerR1 ILE 239 HB -0.73 -0.04 -0.12 -0.04 1.89 0.96 1cerR1 ILE 239 HG12 -0.23 0.05 -0.17 -0.04 1.49 1.10 1cerR1 ILE 239 HG13 -0.82 0.00 -0.24 -0.04 1.21 0.11 1cerR1 ILE 239 HG23 -0.21 0.00 -0.02 -0.04 0.93 0.67 1cerR1 ILE 239 HD13 -1.18 -0.00 -0.11 -0.04 0.88 -0.46 1cerR1 SER 240 H 0.09 0.67 0.32 -0.55 8.46 8.99 1cerR1 SER 240 HA 0.08 0.15 1.13 -0.75 4.49 5.10 1cerR1 SER 240 HB2 0.09 0.07 0.16 -0.04 3.95 4.24 1cerR1 SER 240 HB3 0.04 0.02 -0.11 -0.04 3.93 3.84 1cerR1 ASP 241 H -0.07 0.81 0.35 -0.55 8.40 8.95 1cerR1 ASP 241 HA -0.76 0.16 0.81 -0.75 4.63 4.09 1cerR1 ASP 241 HB2 -0.17 -0.03 -0.01 -0.04 2.71 2.46 1cerR1 ASP 241 HB3 -0.12 0.04 0.24 -0.04 2.70 2.82 1cerR1 ILE 242 H -0.33 0.75 0.31 -0.55 8.25 8.43 1cerR1 ILE 242 HA -0.04 0.16 1.14 -0.75 4.18 4.68 1cerR1 ILE 242 HB -0.08 0.02 0.11 -0.04 1.89 1.90 1cerR1 ILE 242 HG12 0.10 -0.00 -0.17 -0.04 1.49 1.38 1cerR1 ILE 242 HG13 -0.02 -0.08 -0.37 -0.04 1.21 0.69 1cerR1 ILE 242 HG23 -0.03 0.00 -0.31 -0.04 0.93 0.55 1cerR1 ILE 242 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 1cerR1 THR 243 H -0.02 0.62 0.33 -0.55 8.28 8.66 1cerR1 THR 243 HA -0.07 0.32 1.06 -0.75 4.39 4.95 1cerR1 THR 243 HB -0.02 -0.07 0.23 -0.04 4.32 4.42 1cerR1 THR 243 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 1cerR1 ALA 244 H -0.06 0.52 0.29 -0.55 8.40 8.61 1cerR1 ALA 244 HA -0.06 0.20 1.18 -0.75 4.34 4.90 1cerR1 ALA 244 HB3 -0.08 -0.01 -0.03 -0.04 1.41 1.25 1cerR1 LEU 245 H -0.04 0.73 0.40 -0.55 8.37 8.92 1cerR1 LEU 245 HA -0.03 0.16 1.04 -0.75 4.35 4.76 1cerR1 LEU 245 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.63 1cerR1 LEU 245 HB3 -0.02 -0.11 0.35 -0.04 1.64 1.82 1cerR1 LEU 245 HG -0.02 0.13 -0.03 -0.04 1.64 1.68 1cerR1 LEU 245 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1cerR1 LEU 245 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1cerR1 LEU 246 H -0.04 0.61 0.25 -0.55 8.37 8.64 1cerR1 LEU 246 HA -0.01 0.12 1.01 -0.75 4.35 4.72 1cerR1 LEU 246 HB2 -0.07 0.07 0.08 -0.04 1.64 1.67 1cerR1 LEU 246 HB3 0.02 0.01 0.09 -0.04 1.64 1.71 1cerR1 LEU 246 HG -0.07 -0.01 -0.11 -0.04 1.64 1.40 1cerR1 LEU 246 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.56 1cerR1 LEU 246 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.61 1cerR1 LYS 247 H 0.05 0.53 0.17 -0.55 8.42 8.61 1cerR1 LYS 247 HA 0.01 0.10 0.49 -0.75 4.32 4.17 1cerR1 LYS 247 HB2 0.04 0.30 0.22 -0.04 1.87 2.39 1cerR1 LYS 247 HB3 0.02 -0.07 0.14 -0.04 1.79 1.85 1cerR1 LYS 247 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 1cerR1 LYS 247 HG3 0.01 -0.04 -0.31 -0.04 1.46 1.07 1cerR1 LYS 247 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.49 1cerR1 LYS 247 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 1cerR1 LYS 247 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 1cerR1 LYS 247 HE3 -0.00 0.10 -0.26 -0.04 2.99 2.79 1cerR1 ARG 248 H 0.01 0.19 -0.14 -0.55 8.46 7.96 1cerR1 ARG 248 HA 0.00 0.09 0.53 -0.75 4.34 4.21 1cerR1 ARG 248 HB2 0.03 -0.02 0.13 -0.04 1.90 1.99 1cerR1 ARG 248 HB3 0.04 0.10 0.05 -0.04 1.80 1.95 1cerR1 ARG 248 HG2 0.13 0.08 -0.08 -0.04 1.67 1.76 1cerR1 ARG 248 HG3 0.08 -0.05 -0.16 -0.04 1.67 1.50 1cerR1 ARG 248 HD2 0.08 -0.04 0.00 -0.04 3.22 3.22 1cerR1 ARG 248 HD3 0.11 0.05 -0.00 -0.04 3.22 3.33 1cerR1 GLU 249 H -0.01 0.11 0.09 -0.55 8.60 8.24 1cerR1 GLU 249 HA -0.06 0.11 0.43 -0.75 4.29 4.02 1cerR1 GLU 249 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1cerR1 GLU 249 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.90 1cerR1 GLU 249 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.14 1cerR1 GLU 249 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1cerR1 VAL 250 H -0.11 0.66 0.31 -0.55 8.24 8.55 1cerR1 VAL 250 HA -0.11 0.19 0.88 -0.75 4.13 4.33 1cerR1 VAL 250 HB -0.37 -0.11 0.04 -0.04 2.12 1.64 1cerR1 VAL 250 HG13 -0.72 0.04 -0.27 -0.04 0.97 -0.03 1cerR1 VAL 250 HG23 -0.29 -0.00 -0.18 -0.04 0.95 0.43 1cerR1 THR 251 H -0.08 0.15 0.19 -0.55 8.28 8.00 1cerR1 THR 251 HA -0.04 0.30 0.96 -0.75 4.39 4.85 1cerR1 THR 251 HB -0.01 0.00 0.14 -0.04 4.32 4.41 1cerR1 THR 251 HG23 -0.01 0.05 -0.09 -0.04 1.22 1.13 1cerR1 ALA 252 H -0.01 0.27 0.13 -0.55 8.40 8.24 1cerR1 ALA 252 HA -0.01 0.10 0.25 -0.75 4.34 3.92 1cerR1 ALA 252 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 1cerR1 GLU 253 H 0.01 0.09 -0.28 -0.55 8.60 7.87 1cerR1 GLU 253 HA 0.05 0.11 0.35 -0.75 4.29 4.04 1cerR1 GLU 253 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 1cerR1 GLU 253 HB3 0.03 0.07 -0.08 -0.04 1.99 1.98 1cerR1 GLU 253 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1cerR1 GLU 253 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 1cerR1 GLU 254 H 0.01 0.28 -0.26 -0.55 8.60 8.09 1cerR1 GLU 254 HA 0.09 0.11 0.56 -0.75 4.29 4.30 1cerR1 GLU 254 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 1cerR1 GLU 254 HB3 0.17 0.10 0.04 -0.04 1.99 2.26 1cerR1 GLU 254 HG2 0.05 0.05 -0.00 -0.04 2.34 2.39 1cerR1 GLU 254 HG3 0.01 -0.15 0.10 -0.04 2.34 2.26 1cerR1 VAL 255 H -0.01 0.40 -0.07 -0.55 8.24 8.01 1cerR1 VAL 255 HA 0.25 0.09 0.39 -0.75 4.13 4.11 1cerR1 VAL 255 HB 0.02 0.11 0.09 -0.04 2.12 2.30 1cerR1 VAL 255 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.86 1cerR1 VAL 255 HG23 -0.24 0.03 -0.11 -0.04 0.95 0.59 1cerR1 ASN 256 H 0.08 0.66 -0.12 -0.55 8.53 8.60 1cerR1 ASN 256 HA 0.19 0.00 0.36 -0.75 4.76 4.56 1cerR1 ASN 256 HB2 0.11 0.03 0.15 -0.04 2.88 3.13 1cerR1 ASN 256 HB3 0.23 -0.03 -0.03 -0.04 2.79 2.92 1cerR1 ASN 256 HD21 0.09 0.23 0.07 -0.04 7.03 7.37 1cerR1 ASN 256 HD22 0.10 -0.08 -0.07 -0.04 7.74 7.65 1cerR1 ALA 257 H 0.06 0.46 -0.27 -0.55 8.40 8.11 1cerR1 ALA 257 HA -0.07 -0.02 0.34 -0.75 4.34 3.83 1cerR1 ALA 257 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1cerR1 ALA 258 H 0.09 0.49 -0.28 -0.55 8.40 8.16 1cerR1 ALA 258 HA -0.04 0.04 0.49 -0.75 4.34 4.08 1cerR1 ALA 258 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1cerR1 LEU 259 H 0.05 0.51 -0.10 -0.55 8.37 8.29 1cerR1 LEU 259 HA 0.03 0.01 0.30 -0.75 4.35 3.93 1cerR1 LEU 259 HB2 0.13 0.12 0.15 -0.04 1.64 2.01 1cerR1 LEU 259 HB3 0.16 -0.07 -0.01 -0.04 1.64 1.68 1cerR1 LEU 259 HG 0.11 0.10 0.03 -0.04 1.64 1.85 1cerR1 LEU 259 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.91 1cerR1 LEU 259 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1cerR1 LYS 260 H -0.26 0.58 -0.24 -0.55 8.42 7.95 1cerR1 LYS 260 HA -0.58 -0.01 0.38 -0.75 4.32 3.35 1cerR1 LYS 260 HB2 -1.38 -0.01 0.01 -0.04 1.87 0.46 1cerR1 LYS 260 HB3 -0.38 0.08 0.09 -0.04 1.79 1.54 1cerR1 LYS 260 HG2 -0.24 0.01 -0.24 -0.04 1.46 0.96 1cerR1 LYS 260 HG3 -0.59 -0.05 -0.04 -0.04 1.46 0.74 1cerR1 LYS 260 HD2 -0.20 -0.04 -0.07 -0.04 1.69 1.34 1cerR1 LYS 260 HD3 -0.14 0.03 -0.06 -0.04 1.68 1.46 1cerR1 LYS 260 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 1cerR1 LYS 260 HE3 0.08 -0.04 -0.06 -0.04 2.99 2.93 1cerR1 ALA 261 H -0.14 0.57 -0.07 -0.55 8.40 8.22 1cerR1 ALA 261 HA -0.07 -0.01 0.37 -0.75 4.34 3.88 1cerR1 ALA 261 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 1cerR1 ALA 262 H -0.05 0.57 -0.22 -0.55 8.40 8.16 1cerR1 ALA 262 HA -0.01 0.01 0.47 -0.75 4.34 4.04 1cerR1 ALA 262 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1cerR1 ALA 263 H -0.02 0.47 -0.23 -0.55 8.40 8.08 1cerR1 ALA 263 HA 0.05 0.02 0.34 -0.75 4.34 4.00 1cerR1 ALA 263 HB3 0.06 0.01 -0.05 -0.04 1.41 1.38 1cerR1 GLU 264 H -0.02 0.40 -0.31 -0.55 8.60 8.12 1cerR1 GLU 264 HA 0.02 0.07 0.74 -0.75 4.29 4.37 1cerR1 GLU 264 HB2 -0.02 0.08 0.07 -0.04 2.09 2.18 1cerR1 GLU 264 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1cerR1 GLU 264 HG2 0.01 -0.03 0.04 -0.04 2.34 2.33 1cerR1 GLU 264 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.23 1cerR1 GLY 265 H 0.00 0.23 -0.29 -0.55 8.43 7.83 1cerR1 GLY 265 HA2 0.01 0.20 1.06 -0.51 4.01 4.77 1cerR1 GLY 265 HA3 -0.00 0.01 0.46 -0.51 4.01 3.96 1cerR1 PRO 266 HA 0.02 0.07 0.46 -0.51 4.44 4.48 1cerR1 PRO 266 HB2 0.01 0.05 -0.01 -0.04 2.28 2.30 1cerR1 PRO 266 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 1cerR1 PRO 266 HG2 0.00 -0.03 0.20 -0.04 2.03 2.16 1cerR1 PRO 266 HG3 -0.01 0.03 0.10 -0.04 2.03 2.12 1cerR1 PRO 266 HD2 -0.01 0.16 0.31 -0.04 3.68 4.11 1cerR1 PRO 266 HD3 -0.00 0.11 0.21 -0.04 3.65 3.92 1cerR1 LEU 267 H 0.02 0.36 0.00 -0.55 8.37 8.21 1cerR1 LEU 267 HA 0.04 0.17 0.72 -0.75 4.35 4.52 1cerR1 LEU 267 HB2 0.04 0.09 -0.12 -0.04 1.64 1.61 1cerR1 LEU 267 HB3 0.05 -0.22 0.14 -0.04 1.64 1.58 1cerR1 LEU 267 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 1cerR1 LEU 267 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1cerR1 LEU 267 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1cerR1 LYS 268 H 0.03 0.39 -0.58 -0.55 8.42 7.72 1cerR1 LYS 268 HA 0.09 0.19 0.37 -0.75 4.32 4.21 1cerR1 GLY 269 H 0.19 0.17 0.19 -0.55 8.43 8.43 1cerR1 GLY 269 HA2 -0.10 -0.05 0.29 -0.51 4.01 3.63 1cerR1 GLY 269 HA3 -0.04 0.21 0.70 -0.51 4.01 4.38 1cerR1 ILE 270 H 0.12 0.65 0.06 -0.55 8.25 8.53 1cerR1 ILE 270 HA 0.06 -0.00 0.88 -0.75 4.18 4.38 1cerR1 ILE 270 HB 0.05 0.13 0.09 -0.04 1.89 2.11 1cerR1 ILE 270 HG12 -0.04 0.03 -0.15 -0.04 1.49 1.29 1cerR1 ILE 270 HG13 -0.02 0.05 -0.52 -0.04 1.21 0.68 1cerR1 ILE 270 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1cerR1 ILE 270 HD13 -0.05 0.01 -0.28 -0.04 0.88 0.52 1cerR1 LEU 271 H 0.12 0.52 0.21 -0.55 8.37 8.67 1cerR1 LEU 271 HA 0.12 0.28 0.91 -0.75 4.35 4.90 1cerR1 LEU 271 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.60 1cerR1 LEU 271 HB3 0.07 -0.01 0.03 -0.04 1.64 1.70 1cerR1 LEU 271 HG 0.10 0.10 -0.13 -0.04 1.64 1.67 1cerR1 LEU 271 HD13 0.09 0.01 -0.08 -0.04 0.93 0.90 1cerR1 LEU 271 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1cerR1 ALA 272 H 0.03 0.66 0.51 -0.55 8.40 9.05 1cerR1 ALA 272 HA -0.10 0.23 0.88 -0.75 4.34 4.60 1cerR1 ALA 272 HB3 -0.64 -0.02 0.03 -0.04 1.41 0.73 1cerR1 TYR 273 H 0.07 0.32 0.18 -0.55 8.29 8.31 1cerR1 TYR 273 HA 0.04 0.11 0.97 -0.75 4.56 4.92 1cerR1 TYR 273 HB2 0.02 0.10 -0.24 -0.04 3.06 2.90 1cerR1 TYR 273 HB3 0.01 0.03 0.03 -0.04 2.98 3.01 1cerR1 TYR 273 HD2 0.03 -0.01 -0.15 -0.04 7.15 6.99 1cerR1 TYR 273 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 1cerR1 THR 274 H -0.44 0.69 0.43 -0.55 8.28 8.41 1cerR1 THR 274 HA -0.15 0.20 0.82 -0.75 4.39 4.50 1cerR1 THR 274 HB -0.06 0.11 -0.15 -0.04 4.32 4.18 1cerR1 THR 274 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.03 1cerR1 GLU 275 H -0.09 0.17 0.19 -0.55 8.60 8.33 1cerR1 GLU 275 HA -0.12 0.09 0.81 -0.75 4.29 4.32 1cerR1 GLU 275 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 1cerR1 GLU 275 HB3 -0.01 0.03 0.13 -0.04 1.99 2.10 1cerR1 GLU 275 HG2 -0.06 0.00 -0.04 -0.04 2.34 2.21 1cerR1 GLU 275 HG3 0.00 -0.00 -0.18 -0.04 2.34 2.12 1cerR1 ASP 276 H -0.06 0.01 0.07 -0.55 8.40 7.87 1cerR1 ASP 276 HA -0.03 0.13 0.50 -0.75 4.63 4.48 1cerR1 ASP 276 HB2 -0.06 -0.03 0.01 -0.04 2.71 2.59 1cerR1 ASP 276 HB3 -0.05 0.06 -0.20 -0.04 2.70 2.48 1cerR1 GLU 277 H -0.03 0.18 0.09 -0.55 8.60 8.29 1cerR1 GLU 277 HA -0.01 0.08 0.40 -0.75 4.29 4.00 1cerR1 GLU 277 HB2 -0.02 0.00 0.23 -0.04 2.09 2.26 1cerR1 GLU 277 HB3 -0.01 0.04 0.07 -0.04 1.99 2.04 1cerR1 GLU 277 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1cerR1 GLU 277 HG3 -0.02 -0.00 0.12 -0.04 2.34 2.40 1cerR1 ILE 278 H -0.04 0.32 0.21 -0.55 8.25 8.19 1cerR1 ILE 278 HA -0.13 0.17 0.69 -0.75 4.18 4.16 1cerR1 ILE 278 HB -0.34 -0.04 0.01 -0.04 1.89 1.49 1cerR1 ILE 278 HG12 -0.06 0.12 0.06 -0.04 1.49 1.57 1cerR1 ILE 278 HG13 -0.36 -0.05 -0.38 -0.04 1.21 0.39 1cerR1 ILE 278 HG23 -0.13 0.03 -0.20 -0.04 0.93 0.59 1cerR1 ILE 278 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.38 1cerR1 VAL 279 H -0.30 0.21 0.15 -0.55 8.24 7.74 1cerR1 VAL 279 HA -0.28 0.24 0.80 -0.75 4.13 4.13 1cerR1 VAL 279 HB -0.05 -0.07 0.10 -0.04 2.12 2.06 1cerR1 VAL 279 HG13 -0.02 0.04 -0.29 -0.04 0.97 0.65 1cerR1 VAL 279 HG23 -0.12 -0.03 -0.14 -0.04 0.95 0.62 1cerR1 LEU 280 H -0.14 0.21 0.09 -0.55 8.37 7.98 1cerR1 LEU 280 HA -0.48 0.04 0.26 -0.75 4.35 3.41 1cerR1 LEU 280 HB2 0.11 0.04 0.11 -0.04 1.64 1.86 1cerR1 LEU 280 HB3 -0.05 -0.01 0.15 -0.04 1.64 1.68 1cerR1 LEU 280 HG -0.09 0.02 -0.32 -0.04 1.64 1.21 1cerR1 LEU 280 HD13 0.08 -0.01 0.02 -0.04 0.93 0.97 1cerR1 LEU 280 HD23 -0.05 0.06 0.02 -0.04 0.89 0.88 1cerR1 GLN 281 H -0.15 0.12 -0.08 -0.55 8.47 7.82 1cerR1 GLN 281 HA -0.14 0.03 0.31 -0.75 4.36 3.81 1cerR1 GLN 281 HB2 -0.11 -0.00 -0.00 -0.04 2.15 1.99 1cerR1 GLN 281 HB3 -0.11 0.09 0.07 -0.04 2.02 2.03 1cerR1 GLN 281 HG2 -0.09 -0.08 0.07 -0.04 2.40 2.26 1cerR1 GLN 281 HG3 -0.08 0.06 0.03 -0.04 2.39 2.37 1cerR1 GLN 281 HE21 -0.10 0.00 0.05 -0.04 6.97 6.88 1cerR1 GLN 281 HE22 -0.08 -0.03 0.04 -0.04 7.69 7.59 1cerR1 ASP 282 H -0.29 0.59 -0.36 -0.55 8.40 7.80 1cerR1 ASP 282 HA -0.15 0.18 0.67 -0.75 4.63 4.58 1cerR1 ASP 282 HB2 -0.34 0.03 0.12 -0.04 2.71 2.47 1cerR1 ASP 282 HB3 -0.20 0.02 0.07 -0.04 2.70 2.55 1cerR1 ILE 283 H -0.29 0.59 -0.10 -0.55 8.25 7.90 1cerR1 ILE 283 HA -0.09 0.25 0.75 -0.75 4.18 4.33 1cerR1 ILE 283 HB 0.01 -0.07 -0.03 -0.04 1.89 1.75 1cerR1 ILE 283 HG12 -0.21 -0.09 -0.11 -0.04 1.49 1.04 1cerR1 ILE 283 HG13 -0.40 0.35 0.06 -0.04 1.21 1.18 1cerR1 ILE 283 HG23 -0.42 -0.00 -0.26 -0.04 0.93 0.21 1cerR1 ILE 283 HD13 0.05 -0.05 -0.30 -0.04 0.88 0.54 1cerR1 VAL 284 H -0.12 0.22 -0.28 -0.55 8.24 7.51 1cerR1 VAL 284 HA 0.01 -0.18 0.42 -0.75 4.13 3.62 1cerR1 VAL 284 HB -0.12 0.21 0.15 -0.04 2.12 2.31 1cerR1 VAL 284 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.66 1cerR1 VAL 284 HG23 -0.12 -0.02 -0.02 -0.04 0.95 0.76 1cerR1 MET 285 H 0.16 -0.08 0.26 -0.55 8.47 8.26 1cerR1 MET 285 HA -0.22 -0.10 0.28 -0.75 4.52 3.73 1cerR1 MET 285 HB2 -0.14 -0.08 -0.33 -0.04 2.15 1.56 1cerR1 MET 285 HB3 -0.22 0.22 0.10 -0.04 2.03 2.09 1cerR1 MET 285 HG2 -0.84 0.03 0.14 -0.04 2.63 1.92 1cerR1 MET 285 HG3 -2.14 -0.10 0.03 -0.04 2.56 0.30 1cerR1 MET 285 HE3 -0.22 0.01 0.02 -0.04 2.10 1.87 1cerR1 ASP 286 H 0.16 0.28 0.02 -0.55 8.40 8.31 1cerR1 ASP 286 HA 0.18 0.23 0.78 -0.75 4.63 5.07 1cerR1 ASP 286 HB2 0.08 0.09 -0.01 -0.04 2.71 2.83 1cerR1 ASP 286 HB3 0.18 -0.13 0.09 -0.04 2.70 2.80 1cerR1 PRO 287 HA 0.11 0.02 0.27 -0.51 4.44 4.34 1cerR1 PRO 287 HB2 -0.07 0.07 0.00 -0.04 2.28 2.24 1cerR1 PRO 287 HB3 0.12 0.03 0.03 -0.04 2.02 2.16 1cerR1 PRO 287 HG2 -0.15 0.04 -0.06 -0.04 2.03 1.83 1cerR1 PRO 287 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1cerR1 PRO 287 HD2 0.21 0.02 0.17 -0.04 3.68 4.05 1cerR1 PRO 287 HD3 0.22 0.27 0.21 -0.04 3.65 4.31 1cerR1 HIS 288 H 0.24 -0.02 -0.31 -0.55 8.41 7.77 1cerR1 HIS 288 HA 0.05 0.25 0.33 -0.75 4.63 4.51 1cerR1 HIS 288 HB2 0.11 -0.12 -0.16 -0.04 3.26 3.06 1cerR1 HIS 288 HB3 0.10 0.08 -0.22 -0.04 3.20 3.11 1cerR1 HIS 288 HD2 0.06 -0.02 -0.85 -0.04 6.97 6.11 1cerR1 HIS 288 HE1 0.05 0.02 -0.04 -0.04 7.75 7.74 1cerR1 SER 289 H 0.16 0.41 0.30 -0.55 8.46 8.79 1cerR1 SER 289 HA 0.12 -0.00 0.41 -0.75 4.49 4.27 1cerR1 SER 289 HB2 0.07 0.04 0.13 -0.04 3.95 4.15 1cerR1 SER 289 HB3 0.05 0.12 -0.13 -0.04 3.93 3.93 1cerR1 SER 290 H 0.17 0.51 0.12 -0.55 8.46 8.72 1cerR1 SER 290 HA 0.22 0.16 0.34 -0.75 4.49 4.45 1cerR1 SER 290 HB2 0.10 -0.04 0.13 -0.04 3.95 4.10 1cerR1 SER 290 HB3 0.06 0.10 -0.16 -0.04 3.93 3.88 1cerR1 ILE 291 H 0.26 0.69 0.21 -0.55 8.25 8.85 1cerR1 ILE 291 HA 0.08 0.15 0.96 -0.75 4.18 4.62 1cerR1 ILE 291 HB 0.32 -0.10 0.06 -0.04 1.89 2.13 1cerR1 ILE 291 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 1cerR1 ILE 291 HG13 0.05 0.04 -0.27 -0.04 1.21 0.99 1cerR1 ILE 291 HG23 0.09 -0.02 -0.42 -0.04 0.93 0.54 1cerR1 ILE 291 HD13 0.21 0.03 -0.22 -0.04 0.88 0.85 1cerR1 VAL 292 H 0.11 0.90 0.27 -0.55 8.24 8.97 1cerR1 VAL 292 HA 0.13 0.25 0.70 -0.75 4.13 4.46 1cerR1 VAL 292 HB 0.22 -0.01 0.31 -0.04 2.12 2.60 1cerR1 VAL 292 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 1cerR1 VAL 292 HG23 0.15 0.03 -0.04 -0.04 0.95 1.04 1cerR1 ASP 293 H 0.12 0.46 0.28 -0.55 8.40 8.71 1cerR1 ASP 293 HA 0.07 0.12 0.61 -0.75 4.63 4.67 1cerR1 ASP 293 HB2 0.28 0.02 0.05 -0.04 2.71 3.02 1cerR1 ASP 293 HB3 0.03 -0.03 0.20 -0.04 2.70 2.86 1cerR1 ALA 294 H -0.23 0.67 0.28 -0.55 8.40 8.57 1cerR1 ALA 294 HA 0.02 -0.01 0.24 -0.75 4.34 3.84 1cerR1 ALA 294 HB3 -0.30 0.02 0.13 -0.04 1.41 1.22 1cerR1 LYS 295 H -0.04 0.10 -0.30 -0.55 8.42 7.62 1cerR1 LYS 295 HA 0.00 0.12 0.46 -0.75 4.32 4.15 1cerR1 LYS 295 HB2 -0.02 -0.02 -0.03 -0.04 1.87 1.76 1cerR1 LYS 295 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1cerR1 LYS 295 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1cerR1 LYS 295 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 1cerR1 LYS 295 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1cerR1 LYS 295 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 1cerR1 LYS 295 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 1cerR1 LYS 295 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1cerR1 LEU 296 H -0.01 0.55 -0.29 -0.55 8.37 8.07 1cerR1 LEU 296 HA -0.08 0.21 0.84 -0.75 4.35 4.57 1cerR1 LEU 296 HB2 -0.16 0.03 0.04 -0.04 1.64 1.51 1cerR1 LEU 296 HB3 -0.70 -0.04 0.07 -0.04 1.64 0.93 1cerR1 LEU 296 HG -0.12 -0.08 -0.13 -0.04 1.64 1.27 1cerR1 LEU 296 HD13 -0.56 -0.02 -0.04 -0.04 0.93 0.27 1cerR1 LEU 296 HD23 -0.23 0.03 -0.12 -0.04 0.89 0.52 1cerR1 THR 297 H 0.07 0.27 -0.10 -0.55 8.28 7.97 1cerR1 THR 297 HA 0.15 0.21 0.69 -0.75 4.39 4.69 1cerR1 THR 297 HB 0.07 0.00 0.16 -0.04 4.32 4.52 1cerR1 THR 297 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1cerR1 LYS 298 H 0.08 0.50 0.46 -0.55 8.42 8.91 1cerR1 LYS 298 HA 0.03 0.17 0.95 -0.75 4.32 4.72 1cerR1 LYS 298 HB2 0.05 -0.05 0.03 -0.04 1.87 1.86 1cerR1 LYS 298 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 1cerR1 LYS 298 HG2 0.07 0.14 -0.39 -0.04 1.46 1.23 1cerR1 LYS 298 HG3 0.12 0.03 -0.04 -0.04 1.46 1.53 1cerR1 LYS 298 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.65 1cerR1 LYS 298 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.61 1cerR1 LYS 298 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 1cerR1 LYS 298 HE3 0.03 0.09 -0.02 -0.04 2.99 3.05 1cerR1 ALA 299 H 0.00 0.25 0.12 -0.55 8.40 8.22 1cerR1 ALA 299 HA -0.03 0.28 0.99 -0.75 4.34 4.83 1cerR1 ALA 299 HB3 -0.04 0.00 -0.20 -0.04 1.41 1.13 1cerR1 LEU 300 H -0.02 0.91 0.22 -0.55 8.37 8.93 1cerR1 LEU 300 HA -0.01 0.15 0.97 -0.75 4.35 4.70 1cerR1 LEU 300 HB2 -0.02 0.05 0.26 -0.04 1.64 1.90 1cerR1 LEU 300 HB3 -0.01 -0.01 0.20 -0.04 1.64 1.77 1cerR1 LEU 300 HG -0.00 -0.04 -0.10 -0.04 1.64 1.46 1cerR1 LEU 300 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 1cerR1 LEU 300 HD23 -0.00 0.01 0.07 -0.04 0.89 0.93 1cerR1 GLY 302 H -0.03 0.26 -0.07 -0.55 8.43 8.05 1cerR1 GLY 302 HA2 -0.03 0.05 0.38 -0.51 4.01 3.90 1cerR1 GLY 302 HA3 -0.03 0.07 0.49 -0.51 4.01 4.04 1cerR1 ASN 303 H -0.03 0.24 0.25 -0.55 8.53 8.44 1cerR1 ASN 303 HA -0.08 0.20 0.93 -0.75 4.76 5.06 1cerR1 ASN 303 HB2 -0.04 0.16 0.04 -0.04 2.88 3.00 1cerR1 ASN 303 HB3 -0.03 -0.09 -0.26 -0.04 2.79 2.36 1cerR1 ASN 303 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 1cerR1 ASN 303 HD22 -0.02 0.37 0.00 -0.04 7.74 8.06 1cerR1 MET 304 H -0.04 0.37 -0.23 -0.55 8.47 8.03 1cerR1 MET 304 HA -0.04 0.30 1.11 -0.75 4.52 5.13 1cerR1 MET 304 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.18 1cerR1 MET 304 HB3 -0.02 -0.01 0.25 -0.04 2.03 2.20 1cerR1 MET 304 HG2 -0.03 -0.03 -0.24 -0.04 2.63 2.29 1cerR1 MET 304 HG3 -0.03 0.10 0.00 -0.04 2.56 2.59 1cerR1 MET 304 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.96 1cerR1 VAL 305 H -0.05 0.67 0.29 -0.55 8.24 8.60 1cerR1 VAL 305 HA -0.04 0.20 1.04 -0.75 4.13 4.57 1cerR1 VAL 305 HB -0.10 -0.03 -0.20 -0.04 2.12 1.75 1cerR1 VAL 305 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.75 1cerR1 VAL 305 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1cerR1 LYS 306 H -0.01 0.66 0.39 -0.55 8.42 8.91 1cerR1 LYS 306 HA -0.10 0.39 1.06 -0.75 4.32 4.92 1cerR1 LYS 306 HB2 -0.03 -0.02 -0.11 -0.04 1.87 1.67 1cerR1 LYS 306 HB3 0.03 -0.08 0.17 -0.04 1.79 1.87 1cerR1 LYS 306 HG2 -0.36 0.02 -0.20 -0.04 1.46 0.88 1cerR1 LYS 306 HG3 -0.21 0.00 -0.13 -0.04 1.46 1.08 1cerR1 LYS 306 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 1cerR1 LYS 306 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.58 1cerR1 LYS 306 HE2 -0.03 0.00 -0.10 -0.04 2.99 2.83 1cerR1 LYS 306 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 1cerR1 VAL 307 H -0.16 0.64 0.38 -0.55 8.24 8.55 1cerR1 VAL 307 HA 0.11 0.11 0.87 -0.75 4.13 4.46 1cerR1 VAL 307 HB -0.03 -0.00 0.03 -0.04 2.12 2.08 1cerR1 VAL 307 HG13 0.07 0.01 -0.13 -0.04 0.97 0.87 1cerR1 VAL 307 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.67 1cerR1 PHE 308 H 0.27 0.17 0.16 -0.55 8.34 8.38 1cerR1 PHE 308 HA -0.08 0.51 1.24 -0.75 4.62 5.54 1cerR1 PHE 308 HB2 -0.15 -0.06 0.04 -0.04 3.15 2.94 1cerR1 PHE 308 HB3 -0.32 -0.05 -0.05 -0.04 3.06 2.61 1cerR1 PHE 308 HD2 -0.14 -0.06 -0.22 -0.04 7.28 6.83 1cerR1 PHE 308 HE2 -0.06 0.09 -0.09 -0.04 7.38 7.27 1cerR1 PHE 308 HZ -0.04 0.00 -0.08 -0.04 7.32 7.17 1cerR1 ALA 309 H 0.00 0.31 0.27 -0.55 8.40 8.44 1cerR1 ALA 309 HA 0.11 0.37 1.12 -0.75 4.34 5.19 1cerR1 ALA 309 HB3 0.11 -0.02 -0.16 -0.04 1.41 1.30 1cerR1 TRP 310 H 0.33 0.46 0.33 -0.55 7.97 8.54 1cerR1 TRP 310 HA 0.11 0.12 0.89 -0.75 4.62 4.99 1cerR1 TRP 310 HB2 0.06 -0.02 -0.06 -0.04 3.23 3.17 1cerR1 TRP 310 HB3 0.03 -0.03 0.00 -0.04 3.23 3.19 1cerR1 TRP 310 HD1 0.02 0.08 -0.09 -0.04 7.22 7.19 1cerR1 TRP 310 HE1 -0.04 0.02 -0.11 -0.04 10.20 10.03 1cerR1 TRP 310 HE3 -0.04 0.06 -0.10 -0.04 7.59 7.47 1cerR1 TRP 310 HZ2 -0.06 0.13 -0.08 -0.04 7.44 7.39 1cerR1 TRP 310 HZ3 -0.05 -0.03 -0.09 -0.04 7.13 6.92 1cerR1 TRP 310 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.07 1cerR1 TYR 311 H 0.20 0.53 0.36 -0.55 8.29 8.83 1cerR1 TYR 311 HA 0.20 0.15 0.47 -0.75 4.56 4.63 1cerR1 TYR 311 HB2 0.15 0.10 -0.10 -0.04 3.06 3.18 1cerR1 TYR 311 HB3 0.15 0.21 -0.26 -0.04 2.98 3.04 1cerR1 TYR 311 HD2 0.12 0.07 -0.36 -0.04 7.15 6.94 1cerR1 TYR 311 HE2 0.15 -0.06 -0.30 -0.04 6.85 6.59 1cerR1 ASP 312 H 0.26 0.43 0.11 -0.55 8.40 8.66 1cerR1 ASP 312 HA 0.07 0.07 0.98 -0.75 4.63 4.99 1cerR1 ASP 312 HB2 0.17 0.35 0.22 -0.04 2.71 3.41 1cerR1 ASP 312 HB3 0.27 -0.01 0.40 -0.04 2.70 3.32 1cerR1 ASN 313 H -0.07 0.18 -0.01 -0.55 8.53 8.08 1cerR1 ASN 313 HA 0.32 0.13 0.23 -0.75 4.76 4.68 1cerR1 ASN 313 HB2 0.12 0.02 0.08 -0.04 2.88 3.06 1cerR1 ASN 313 HB3 0.05 0.03 0.02 -0.04 2.79 2.84 1cerR1 ASN 313 HD21 -0.10 0.14 -0.09 -0.04 7.03 6.93 1cerR1 ASN 313 HD22 0.01 0.01 -0.20 -0.04 7.74 7.53 1cerR1 GLU 314 H 0.21 -0.09 -0.47 -0.55 8.60 7.71 1cerR1 GLU 314 HA 0.15 0.23 1.02 -0.75 4.29 4.94 1cerR1 GLU 314 HB2 0.36 -0.07 0.08 -0.04 2.09 2.41 1cerR1 GLU 314 HB3 0.26 0.09 -0.07 -0.04 1.99 2.23 1cerR1 GLU 314 HG2 0.12 0.01 -0.02 -0.04 2.34 2.41 1cerR1 GLU 314 HG3 0.12 -0.04 -0.10 -0.04 2.34 2.28 1cerR1 TRP 315 H 0.37 -0.07 0.08 -0.55 7.97 7.81 1cerR1 TRP 315 HA -0.12 0.16 0.46 -0.75 4.62 4.36 1cerR1 TRP 315 HB2 -0.19 -0.07 0.09 -0.04 3.23 3.01 1cerR1 TRP 315 HB3 0.02 0.00 0.07 -0.04 3.23 3.28 1cerR1 TRP 315 HD1 -0.01 -0.03 -0.83 -0.04 7.22 6.30 1cerR1 TRP 315 HE1 -0.05 0.08 -0.09 -0.04 10.20 10.09 1cerR1 TRP 315 HE3 -0.90 -0.14 -0.07 -0.04 7.59 6.44 1cerR1 TRP 315 HZ2 -0.07 0.06 -0.04 -0.04 7.44 7.35 1cerR1 TRP 315 HZ3 -0.26 -0.01 -0.03 -0.04 7.13 6.80 1cerR1 TRP 315 HH2 -0.08 0.07 -0.08 -0.04 7.19 7.07 1cerR1 GLY 316 H 0.28 0.08 0.16 -0.55 8.43 8.41 1cerR1 GLY 316 HA2 0.08 0.19 0.31 -0.51 4.01 4.08 1cerR1 GLY 316 HA3 0.19 0.10 0.31 -0.51 4.01 4.10 1cerR1 TYR 317 H 0.26 0.10 -0.36 -0.55 8.29 7.73 1cerR1 TYR 317 HA 0.00 0.09 0.24 -0.75 4.56 4.14 1cerR1 TYR 317 HB2 0.09 -0.07 -0.01 -0.04 3.06 3.03 1cerR1 TYR 317 HB3 0.06 0.06 -0.11 -0.04 2.98 2.95 1cerR1 TYR 317 HD2 0.01 0.02 -0.23 -0.04 7.15 6.91 1cerR1 TYR 317 HE2 -0.00 0.14 -0.25 -0.04 6.85 6.69 1cerR1 ALA 318 H 0.11 0.41 -0.30 -0.55 8.40 8.07 1cerR1 ALA 318 HA -0.11 -0.10 0.37 -0.75 4.34 3.75 1cerR1 ALA 318 HB3 -0.19 0.00 0.07 -0.04 1.41 1.25 1cerR1 ASN 319 H -0.29 0.61 -0.34 -0.55 8.53 7.97 1cerR1 ASN 319 HA -0.34 -0.01 0.49 -0.75 4.76 4.15 1cerR1 ASN 319 HB2 -0.22 0.31 0.22 -0.04 2.88 3.15 1cerR1 ASN 319 HB3 -0.20 -0.03 -0.05 -0.04 2.79 2.47 1cerR1 ASN 319 HD21 -0.92 -0.05 -0.07 -0.04 7.03 5.95 1cerR1 ASN 319 HD22 -0.78 0.28 -0.02 -0.04 7.74 7.18 1cerR1 ARG 320 H -0.24 0.52 -0.05 -0.55 8.46 8.14 1cerR1 ARG 320 HA -0.20 0.03 0.53 -0.75 4.34 3.96 1cerR1 ARG 320 HB2 -0.42 0.14 0.20 -0.04 1.90 1.78 1cerR1 ARG 320 HB3 -0.25 -0.13 0.05 -0.04 1.80 1.43 1cerR1 ARG 320 HG2 -0.11 0.22 0.02 -0.04 1.67 1.76 1cerR1 ARG 320 HG3 -0.10 -0.06 0.01 -0.04 1.67 1.48 1cerR1 ARG 320 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 1cerR1 ARG 320 HD3 -0.13 -0.14 0.03 -0.04 3.22 2.93 1cerR1 VAL 321 H -0.40 0.41 -0.15 -0.55 8.24 7.54 1cerR1 VAL 321 HA -0.24 -0.03 0.22 -0.75 4.13 3.33 1cerR1 VAL 321 HB -0.18 0.14 0.12 -0.04 2.12 2.16 1cerR1 VAL 321 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.70 1cerR1 VAL 321 HG23 -0.37 0.02 -0.05 -0.04 0.95 0.50 1cerR1 ALA 322 H -0.21 0.55 -0.17 -0.55 8.40 8.02 1cerR1 ALA 322 HA -0.13 -0.04 0.34 -0.75 4.34 3.75 1cerR1 ALA 322 HB3 -0.17 0.04 0.07 -0.04 1.41 1.30 1cerR1 ASP 323 H -0.18 0.69 -0.14 -0.55 8.40 8.22 1cerR1 ASP 323 HA -0.13 0.03 0.38 -0.75 4.63 4.15 1cerR1 ASP 323 HB2 -0.18 0.13 0.17 -0.04 2.71 2.79 1cerR1 ASP 323 HB3 -0.17 -0.09 -0.04 -0.04 2.70 2.35 1cerR1 LEU 324 H -0.17 0.53 -0.24 -0.55 8.37 7.94 1cerR1 LEU 324 HA -0.17 0.03 0.55 -0.75 4.35 4.00 1cerR1 LEU 324 HB2 -0.17 0.03 0.03 -0.04 1.64 1.48 1cerR1 LEU 324 HB3 -0.16 0.10 0.05 -0.04 1.64 1.58 1cerR1 LEU 324 HG -0.23 -0.02 -0.14 -0.04 1.64 1.20 1cerR1 LEU 324 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1cerR1 LEU 324 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 1cerR1 VAL 325 H -0.14 0.68 0.01 -0.55 8.24 8.24 1cerR1 VAL 325 HA -0.11 -0.03 0.34 -0.75 4.13 3.58 1cerR1 VAL 325 HB -0.11 0.11 0.15 -0.04 2.12 2.24 1cerR1 VAL 325 HG13 -0.08 0.00 -0.22 -0.04 0.97 0.64 1cerR1 VAL 325 HG23 -0.09 -0.03 -0.07 -0.04 0.95 0.73 1cerR1 GLU 326 H -0.11 0.76 -0.12 -0.55 8.60 8.59 1cerR1 GLU 326 HA -0.06 0.01 0.37 -0.75 4.29 3.85 1cerR1 GLU 326 HB2 -0.08 -0.05 0.05 -0.04 2.09 1.97 1cerR1 GLU 326 HB3 -0.10 0.14 0.12 -0.04 1.99 2.11 1cerR1 GLU 326 HG2 -0.07 0.02 -0.10 -0.04 2.34 2.15 1cerR1 GLU 326 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 1cerR1 LEU 327 H -0.12 0.20 -0.66 -0.55 8.37 7.24 1cerR1 LEU 327 HA -0.05 0.06 0.54 -0.75 4.35 4.14 1cerR1 LEU 327 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 1cerR1 LEU 327 HB3 -0.17 0.03 0.24 -0.04 1.64 1.70 1cerR1 LEU 327 HG -0.06 0.03 -0.32 -0.04 1.64 1.26 1cerR1 LEU 327 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 1cerR1 LEU 327 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1cerR1 VAL 328 H -0.19 0.68 0.09 -0.55 8.24 8.27 1cerR1 VAL 328 HA -0.12 0.01 0.25 -0.75 4.13 3.52 1cerR1 VAL 328 HB -0.12 0.09 0.08 -0.04 2.12 2.13 1cerR1 VAL 328 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.72 1cerR1 VAL 328 HG23 -0.41 -0.01 -0.05 -0.04 0.95 0.44 1cerR1 LEU 329 H -0.05 0.43 -0.53 -0.55 8.37 7.68 1cerR1 LEU 329 HA 0.01 0.02 0.46 -0.75 4.35 4.08 1cerR1 LEU 329 HB2 -0.03 0.06 0.03 -0.04 1.64 1.67 1cerR1 LEU 329 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1cerR1 LEU 329 HG -0.04 0.16 -0.08 -0.04 1.64 1.63 1cerR1 LEU 329 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1cerR1 LEU 329 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1cerR1 ARG 330 H -0.01 0.46 -0.11 -0.55 8.46 8.25 1cerR1 ARG 330 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 1cerR1 LYS 331 H 0.05 0.20 -1.14 -0.55 8.42 6.98 1cerR1 LYS 331 HA 0.04 0.11 0.84 -0.75 4.32 4.56 1cerR1 LYS 331 HB2 0.21 0.07 -0.06 -0.04 1.87 2.05 1cerR1 LYS 331 HB3 0.08 -0.09 0.14 -0.04 1.79 1.89 1cerR1 LYS 331 HG2 0.07 0.07 -0.22 -0.04 1.46 1.34 1cerR1 LYS 331 HG3 0.11 0.06 -0.33 -0.04 1.46 1.26 1cerR1 LYS 331 HD2 0.27 -0.04 -0.13 -0.04 1.69 1.75 1cerR1 LYS 331 HD3 0.09 -0.04 -0.03 -0.04 1.68 1.66 1cerR1 LYS 331 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1cerR1 LYS 331 HE3 0.09 -0.03 -0.07 -0.04 2.99 2.94 1cerR1 GLY 332 H 0.03 0.38 -0.07 -0.55 8.43 8.22 1cerR1 GLY 332 HA2 0.03 -0.02 0.42 -0.51 4.01 3.93 1cerR1 GLY 332 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 1cerR1 VAL 333 H 0.03 0.17 0.07 -0.55 8.24 7.95 1cerR1 VAL 333 HA 0.07 0.21 0.40 -0.75 4.13 4.05