============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 7.884 6.498 -14.263 -99.200 -91.000 TYR 16 0.840 9.164 9.490 -9.708 -99.200 -91.000 PHE 19 1.000 12.711 6.631 -14.169 -99.200 -91.000 HIS 24 0.900 21.359 6.197 -5.236 -99.200 -91.000 TYR 35 0.840 30.374 13.779 6.731 -99.200 -91.000 TYR 49 0.840 28.056 9.405 -22.959 -99.200 -91.000 TYR 72 0.840 24.453 19.387 -15.731 -99.200 -91.000 TYR 76 0.840 14.109 14.689 -27.717 -99.200 -91.000 TYR 80 0.840 9.609 12.213 -39.325 -99.200 -91.000 TYR 86 0.840 21.000 11.953 -34.962 -99.200 -91.000 HIS 87 0.900 14.416 14.672 -31.585 -99.200 -91.000 PHE 89 1.000 19.077 19.675 -24.635 -99.200 -91.000 TYR 119 0.840 15.871 24.278 -27.167 -99.200 -91.000 TYR 123 0.840 16.885 23.824 -14.918 -99.200 -91.000 TYR 152 0.840 6.901 7.549 -31.011 -99.200 -91.000 PHE 157 1.000 9.496 18.557 -32.167 -99.200 -91.000 PHE 165 1.000 9.505 15.286 -23.262 -99.200 -91.000 PHE 179 1.000 19.505 18.610 -4.990 -99.200 -91.000 TYR 181 0.840 12.148 19.494 -0.809 -99.200 -91.000 PHE 190 1.000 3.340 9.009 -9.176 -99.200 -91.000 PHE 194 1.000 5.154 18.848 -8.268 -99.200 -91.000 TYR 195 0.840 2.303 26.364 -11.006 -99.200 -91.000 TRP 207 1.040 23.907 18.105 -7.285 -99.200 -91.000 TRP6 207 1.020 24.952 17.247 -9.213 -99.200 -91.000 HIS 215 0.900 35.068 15.896 -1.363 -99.200 -91.000 TRP 236 1.040 17.451 24.916 5.902 -99.200 -91.000 TRP6 236 1.020 17.481 23.268 4.214 -99.200 -91.000 TYR 253 0.840 34.911 13.087 -9.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apaA1 ILE 6 HA 0.05 -0.07 -0.03 -0.75 4.18 3.38 1apaA1 ILE 6 HB 0.04 -0.06 0.08 -0.04 1.89 1.91 1apaA1 ILE 6 HG12 0.03 0.22 0.03 -0.04 1.49 1.73 1apaA1 ILE 6 HG13 0.03 -0.04 0.01 -0.04 1.21 1.16 1apaA1 ILE 6 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.88 1apaA1 ILE 6 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 1apaA1 ASN 7 H 0.04 0.34 -0.02 -0.55 8.53 8.34 1apaA1 ASN 7 HA 0.04 0.04 0.57 -0.75 4.76 4.65 1apaA1 ASN 7 HB2 0.04 -0.01 0.12 -0.04 2.88 2.98 1apaA1 ASN 7 HB3 0.03 -0.01 0.07 -0.04 2.79 2.83 1apaA1 ASN 7 HD21 0.03 -0.00 0.03 -0.04 7.03 7.04 1apaA1 ASN 7 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 1apaA1 THR 8 H 0.05 0.16 -0.04 -0.55 8.28 7.90 1apaA1 THR 8 HA 0.07 0.27 1.07 -0.75 4.39 5.04 1apaA1 THR 8 HB 0.09 0.17 -0.16 -0.04 4.32 4.38 1apaA1 THR 8 HG23 0.06 0.06 -0.54 -0.04 1.22 0.76 1apaA1 ILE 9 H 0.11 0.53 0.29 -0.55 8.25 8.62 1apaA1 ILE 9 HA 0.12 0.08 0.60 -0.75 4.18 4.23 1apaA1 ILE 9 HB 0.19 -0.02 0.24 -0.04 1.89 2.27 1apaA1 ILE 9 HG12 0.08 0.02 -0.03 -0.04 1.49 1.52 1apaA1 ILE 9 HG13 0.08 0.01 0.10 -0.04 1.21 1.36 1apaA1 ILE 9 HG23 0.26 -0.00 -0.12 -0.04 0.93 1.02 1apaA1 ILE 9 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 1apaA1 THR 10 H 0.12 0.20 0.22 -0.55 8.28 8.26 1apaA1 THR 10 HA 0.07 0.23 0.93 -0.75 4.39 4.87 1apaA1 THR 10 HB 0.06 -0.01 0.09 -0.04 4.32 4.41 1apaA1 THR 10 HG23 -0.00 -0.02 -0.26 -0.04 1.22 0.90 1apaA1 PHE 11 H -0.05 0.76 0.39 -0.55 8.34 8.89 1apaA1 PHE 11 HA -0.23 0.15 0.86 -0.75 4.62 4.64 1apaA1 PHE 11 HB2 -2.00 0.07 -0.01 -0.04 3.15 1.17 1apaA1 PHE 11 HB3 -0.65 -0.02 0.16 -0.04 3.06 2.51 1apaA1 PHE 11 HD2 -0.17 0.03 -0.02 -0.04 7.28 7.09 1apaA1 PHE 11 HE2 0.10 -0.06 -0.10 -0.04 7.38 7.28 1apaA1 PHE 11 HZ 0.27 -0.05 -0.01 -0.04 7.32 7.49 1apaA1 ASP 12 H -0.17 0.23 0.00 -0.55 8.40 7.91 1apaA1 ASP 12 HA -0.23 0.15 0.75 -0.75 4.63 4.54 1apaA1 ASP 12 HB2 -0.09 0.07 0.01 -0.04 2.71 2.66 1apaA1 ASP 12 HB3 -0.14 0.02 0.11 -0.04 2.70 2.65 1apaA1 VAL 13 H -0.42 0.42 0.18 -0.55 8.24 7.87 1apaA1 VAL 13 HA -0.80 0.02 0.34 -0.75 4.13 2.95 1apaA1 VAL 13 HB -0.19 -0.01 0.01 -0.04 2.12 1.90 1apaA1 VAL 13 HG13 -0.12 -0.02 0.01 -0.04 0.97 0.80 1apaA1 VAL 13 HG23 -0.19 0.03 0.00 -0.04 0.95 0.74 1apaA1 GLY 14 H -0.20 0.34 -0.10 -0.55 8.43 7.93 1apaA1 GLY 14 HA2 -0.11 -0.01 0.34 -0.51 4.01 3.73 1apaA1 GLY 14 HA3 -0.11 -0.00 0.02 -0.51 4.01 3.41 1apaA1 ASN 15 H -0.15 0.25 -0.61 -0.55 8.53 7.48 1apaA1 ASN 15 HA -0.03 0.18 0.74 -0.75 4.76 4.91 1apaA1 ASN 15 HB2 -0.04 -0.03 0.03 -0.04 2.88 2.80 1apaA1 ASN 15 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 1apaA1 ASN 15 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.85 1apaA1 ASN 15 HD22 -0.03 0.10 0.11 -0.04 7.74 7.88 1apaA1 ALA 16 H -0.06 0.31 -0.11 -0.55 8.40 8.00 1apaA1 ALA 16 HA 0.10 0.02 0.49 -0.75 4.34 4.21 1apaA1 ALA 16 HB3 0.18 -0.01 0.12 -0.04 1.41 1.66 1apaA1 THR 17 H 0.26 0.22 0.34 -0.55 8.28 8.55 1apaA1 THR 17 HA 0.06 0.23 0.53 -0.75 4.39 4.45 1apaA1 THR 17 HB -0.03 -0.08 0.16 -0.04 4.32 4.33 1apaA1 THR 17 HG23 0.04 0.08 -0.05 -0.04 1.22 1.25 1apaA1 ILE 18 H -0.38 0.25 0.16 -0.55 8.25 7.73 1apaA1 ILE 18 HA -0.73 0.11 0.45 -0.75 4.18 3.26 1apaA1 ILE 18 HB -0.22 -0.04 0.19 -0.04 1.89 1.78 1apaA1 ILE 18 HG12 -0.72 0.02 0.10 -0.04 1.49 0.85 1apaA1 ILE 18 HG13 -0.52 -0.02 0.10 -0.04 1.21 0.73 1apaA1 ILE 18 HG23 -0.11 0.03 -0.16 -0.04 0.93 0.64 1apaA1 ILE 18 HD13 -0.12 0.05 0.06 -0.04 0.88 0.83 1apaA1 ASN 19 H -0.08 0.14 0.01 -0.55 8.53 8.05 1apaA1 ASN 19 HA -0.02 0.11 0.40 -0.75 4.76 4.49 1apaA1 ASN 19 HB2 0.01 0.07 -0.05 -0.04 2.88 2.87 1apaA1 ASN 19 HB3 -0.01 0.07 0.10 -0.04 2.79 2.91 1apaA1 ASN 19 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1apaA1 ASN 19 HD22 -0.00 0.06 0.00 -0.04 7.74 7.76 1apaA1 LYS 20 H 0.06 0.03 -0.66 -0.55 8.42 7.30 1apaA1 LYS 20 HA 0.13 0.11 0.45 -0.75 4.32 4.26 1apaA1 LYS 20 HB2 0.15 -0.11 0.16 -0.04 1.87 2.04 1apaA1 LYS 20 HB3 0.43 0.04 0.17 -0.04 1.79 2.40 1apaA1 LYS 20 HG2 0.21 0.01 0.07 -0.04 1.46 1.71 1apaA1 LYS 20 HG3 0.12 0.03 0.04 -0.04 1.46 1.61 1apaA1 LYS 20 HD2 0.15 -0.11 0.12 -0.04 1.69 1.81 1apaA1 LYS 20 HD3 0.18 -0.08 -0.02 -0.04 1.68 1.73 1apaA1 LYS 20 HE2 -0.05 -0.00 -0.09 -0.04 2.99 2.81 1apaA1 LYS 20 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 1apaA1 TYR 21 H 0.28 0.47 0.17 -0.55 8.29 8.67 1apaA1 TYR 21 HA -0.32 0.04 0.48 -0.75 4.56 4.00 1apaA1 TYR 21 HB2 0.41 -0.01 0.13 -0.04 3.06 3.55 1apaA1 TYR 21 HB3 0.04 0.06 0.19 -0.04 2.98 3.23 1apaA1 TYR 21 HD2 -0.29 -0.02 -0.02 -0.04 7.15 6.78 1apaA1 TYR 21 HE2 0.08 0.11 0.04 -0.04 6.85 7.04 1apaA1 ALA 22 H 0.05 0.67 -0.08 -0.55 8.40 8.49 1apaA1 ALA 22 HA -0.19 0.05 0.47 -0.75 4.34 3.91 1apaA1 ALA 22 HB3 -0.04 0.01 0.07 -0.04 1.41 1.42 1apaA1 THR 23 H 0.01 0.35 -0.34 -0.55 8.28 7.76 1apaA1 THR 23 HA -0.02 0.04 0.45 -0.75 4.39 4.11 1apaA1 THR 23 HB 0.08 0.12 0.14 -0.04 4.32 4.62 1apaA1 THR 23 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1apaA1 PHE 24 H 0.07 0.40 -0.15 -0.55 8.34 8.10 1apaA1 PHE 24 HA -0.05 0.04 0.49 -0.75 4.62 4.34 1apaA1 PHE 24 HB2 -0.08 -0.01 0.13 -0.04 3.15 3.15 1apaA1 PHE 24 HB3 -0.45 0.12 0.26 -0.04 3.06 2.94 1apaA1 PHE 24 HD2 -0.32 0.01 -0.05 -0.04 7.28 6.89 1apaA1 PHE 24 HE2 0.02 0.05 -0.07 -0.04 7.38 7.34 1apaA1 PHE 24 HZ 0.05 -0.02 -0.08 -0.04 7.32 7.23 1apaA1 MET 25 H -0.31 0.38 -0.26 -0.55 8.47 7.73 1apaA1 MET 25 HA -0.56 0.06 0.40 -0.75 4.52 3.67 1apaA1 MET 25 HB2 -0.32 0.07 0.10 -0.04 2.15 1.96 1apaA1 MET 25 HB3 -0.26 0.02 -0.03 -0.04 2.03 1.71 1apaA1 MET 25 HG2 -0.87 0.07 -0.01 -0.04 2.63 1.78 1apaA1 MET 25 HG3 -0.57 -0.05 -0.06 -0.04 2.56 1.83 1apaA1 MET 25 HE3 -0.54 0.04 -0.04 -0.04 2.10 1.52 1apaA1 LYS 26 H -0.14 0.45 -0.07 -0.55 8.42 8.10 1apaA1 LYS 26 HA -0.09 0.06 0.47 -0.75 4.32 4.02 1apaA1 LYS 26 HB2 -0.05 0.05 0.07 -0.04 1.87 1.90 1apaA1 LYS 26 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 1apaA1 LYS 26 HG2 -0.10 0.29 0.12 -0.04 1.46 1.73 1apaA1 LYS 26 HG3 -0.06 -0.07 0.00 -0.04 1.46 1.29 1apaA1 LYS 26 HD2 -0.17 -0.00 -0.01 -0.04 1.69 1.46 1apaA1 LYS 26 HD3 -0.12 -0.04 0.00 -0.04 1.68 1.48 1apaA1 LYS 26 HE2 -0.13 -0.02 0.00 -0.04 2.99 2.81 1apaA1 LYS 26 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 1apaA1 SER 27 H -0.08 0.40 -0.40 -0.55 8.46 7.84 1apaA1 SER 27 HA 0.00 0.05 0.52 -0.75 4.49 4.31 1apaA1 SER 27 HB2 -0.01 0.12 0.14 -0.04 3.95 4.16 1apaA1 SER 27 HB3 0.03 -0.06 -0.00 -0.04 3.93 3.86 1apaA1 ILE 28 H -0.20 0.38 -0.10 -0.55 8.25 7.78 1apaA1 ILE 28 HA -0.06 0.01 0.33 -0.75 4.18 3.70 1apaA1 ILE 28 HB -0.25 0.11 0.13 -0.04 1.89 1.84 1apaA1 ILE 28 HG12 -0.14 -0.06 -0.03 -0.04 1.49 1.21 1apaA1 ILE 28 HG13 -0.29 0.00 0.06 -0.04 1.21 0.94 1apaA1 ILE 28 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1apaA1 ILE 28 HD13 -0.80 -0.00 -0.05 -0.04 0.88 -0.01 1apaA1 HIS 29 H -0.01 0.61 -0.10 -0.55 8.41 8.37 1apaA1 HIS 29 HA -0.06 0.03 0.35 -0.75 4.63 4.19 1apaA1 HIS 29 HB2 -0.10 0.02 0.09 -0.04 3.26 3.24 1apaA1 HIS 29 HB3 -0.08 -0.00 0.15 -0.04 3.20 3.23 1apaA1 HIS 29 HD2 -0.04 0.01 -0.04 -0.04 6.97 6.85 1apaA1 HIS 29 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1apaA1 ASN 30 H 0.06 0.39 -0.41 -0.55 8.53 8.02 1apaA1 ASN 30 HA 0.07 0.07 0.45 -0.75 4.76 4.60 1apaA1 ASN 30 HB2 0.03 0.11 0.16 -0.04 2.88 3.13 1apaA1 ASN 30 HB3 0.03 -0.08 0.06 -0.04 2.79 2.77 1apaA1 ASN 30 HD21 0.01 -0.10 -0.00 -0.04 7.03 6.90 1apaA1 ASN 30 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.66 1apaA1 GLN 31 H -0.01 0.25 -0.27 -0.55 8.47 7.89 1apaA1 GLN 31 HA -0.00 0.13 0.82 -0.75 4.36 4.55 1apaA1 GLN 31 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.10 1apaA1 GLN 31 HB3 0.01 -0.06 -0.04 -0.04 2.02 1.89 1apaA1 GLN 31 HG2 0.01 -0.00 -0.09 -0.04 2.40 2.28 1apaA1 GLN 31 HG3 0.01 0.17 -0.04 -0.04 2.39 2.49 1apaA1 GLN 31 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 1apaA1 GLN 31 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.63 1apaA1 ALA 32 H -0.05 0.56 0.06 -0.55 8.40 8.42 1apaA1 ALA 32 HA -0.03 0.05 0.70 -0.75 4.34 4.31 1apaA1 ALA 32 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.30 1apaA1 LYS 33 H -0.14 0.40 -0.10 -0.55 8.42 8.02 1apaA1 LYS 33 HA -0.07 -0.03 0.17 -0.75 4.32 3.63 1apaA1 LYS 33 HB2 -0.14 -0.07 0.00 -0.04 1.87 1.63 1apaA1 LYS 33 HB3 -0.37 0.11 0.11 -0.04 1.79 1.60 1apaA1 LYS 33 HG2 -0.04 -0.05 -0.30 -0.04 1.46 1.03 1apaA1 LYS 33 HG3 -0.03 0.04 -0.10 -0.04 1.46 1.33 1apaA1 LYS 33 HD2 -0.25 0.01 -0.05 -0.04 1.69 1.36 1apaA1 LYS 33 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 1apaA1 LYS 33 HE2 0.13 -0.02 -0.03 -0.04 2.99 3.02 1apaA1 LYS 33 HE3 0.16 -0.10 -0.05 -0.04 2.99 2.96 1apaA1 ASP 34 H -0.01 0.52 0.30 -0.55 8.40 8.67 1apaA1 ASP 34 HA -0.01 0.07 0.56 -0.75 4.63 4.50 1apaA1 ASP 34 HB2 0.03 0.04 -0.02 -0.04 2.71 2.71 1apaA1 ASP 34 HB3 0.03 0.05 0.14 -0.04 2.70 2.87 1apaA1 PRO 35 HA 0.00 0.18 0.43 -0.51 4.44 4.54 1apaA1 PRO 35 HB2 0.00 -0.08 0.01 -0.04 2.28 2.16 1apaA1 PRO 35 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1apaA1 PRO 35 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 1apaA1 PRO 35 HG3 -0.01 0.19 0.07 -0.04 2.03 2.24 1apaA1 PRO 35 HD2 -0.00 -0.07 0.21 -0.04 3.68 3.78 1apaA1 PRO 35 HD3 -0.01 0.21 0.26 -0.04 3.65 4.07 1apaA1 THR 36 H 0.01 -0.07 -0.21 -0.55 8.28 7.46 1apaA1 THR 36 HA 0.01 0.30 1.02 -0.75 4.39 4.96 1apaA1 THR 36 HB 0.01 -0.03 -0.04 -0.04 4.32 4.22 1apaA1 THR 36 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1apaA1 LEU 37 H 0.03 -0.05 -0.01 -0.55 8.37 7.79 1apaA1 LEU 37 HA 0.02 0.03 0.41 -0.75 4.35 4.05 1apaA1 LEU 37 HB2 0.07 -0.04 0.12 -0.04 1.64 1.75 1apaA1 LEU 37 HB3 0.07 0.09 -0.04 -0.04 1.64 1.71 1apaA1 LEU 37 HG 0.08 0.09 0.04 -0.04 1.64 1.81 1apaA1 LEU 37 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1apaA1 LEU 37 HD23 0.20 -0.00 0.01 -0.04 0.89 1.05 1apaA1 LYS 38 H 0.01 0.28 0.29 -0.55 8.42 8.45 1apaA1 LYS 38 HA 0.03 0.18 0.58 -0.75 4.32 4.36 1apaA1 LYS 38 HB2 -0.00 -0.07 -0.18 -0.04 1.87 1.58 1apaA1 LYS 38 HB3 0.03 0.05 -0.43 -0.04 1.79 1.40 1apaA1 LYS 38 HG2 0.01 0.06 -0.63 -0.04 1.46 0.86 1apaA1 LYS 38 HG3 0.01 -0.07 -0.19 -0.04 1.46 1.17 1apaA1 LYS 38 HD2 0.04 -0.00 -0.19 -0.04 1.69 1.50 1apaA1 LYS 38 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.57 1apaA1 LYS 38 HE2 0.02 0.12 -0.40 -0.04 2.99 2.69 1apaA1 LYS 38 HE3 0.02 -0.03 -0.30 -0.04 2.99 2.63 1apaA1 CYS 39 H 0.05 0.70 0.06 -0.55 8.50 8.76 1apaA1 CYS 39 HA -0.04 0.08 0.49 -0.75 4.58 4.35 1apaA1 CYS 39 HB2 0.09 -0.01 -0.02 -0.04 2.97 3.00 1apaA1 CYS 39 HB3 0.17 0.07 -0.06 -0.04 2.97 3.11 1apaA1 TYR 40 H -0.26 0.60 -0.05 -0.55 8.29 8.03 1apaA1 TYR 40 HA -0.01 -0.16 0.19 -0.75 4.56 3.84 1apaA1 TYR 40 HB2 -0.00 0.18 -0.09 -0.04 3.06 3.11 1apaA1 TYR 40 HB3 0.00 -0.03 0.20 -0.04 2.98 3.11 1apaA1 TYR 40 HD2 -0.02 0.06 -0.09 -0.04 7.15 7.05 1apaA1 TYR 40 HE2 -0.04 0.05 -0.01 -0.04 6.85 6.81 1apaA1 GLY 41 H -0.01 0.39 -0.21 -0.55 8.43 8.06 1apaA1 GLY 41 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1apaA1 GLY 41 HA3 0.04 0.09 0.63 -0.51 4.01 4.27 1apaA1 ILE 42 H 0.09 0.33 -0.59 -0.55 8.25 7.53 1apaA1 ILE 42 HA 0.09 0.17 0.46 -0.75 4.18 4.14 1apaA1 ILE 42 HB 0.08 -0.01 0.05 -0.04 1.89 1.96 1apaA1 ILE 42 HG12 0.09 0.08 -0.05 -0.04 1.49 1.57 1apaA1 ILE 42 HG13 0.10 0.02 -0.08 -0.04 1.21 1.22 1apaA1 ILE 42 HG23 0.09 0.04 -0.24 -0.04 0.93 0.77 1apaA1 ILE 42 HD13 0.08 -0.05 -0.02 -0.04 0.88 0.85 1apaA1 PRO 43 HA 0.04 0.13 0.56 -0.51 4.44 4.66 1apaA1 PRO 43 HB2 -0.07 -0.01 -0.01 -0.04 2.28 2.15 1apaA1 PRO 43 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1apaA1 PRO 43 HG2 0.39 0.04 0.12 -0.04 2.03 2.54 1apaA1 PRO 43 HG3 0.16 0.02 0.10 -0.04 2.03 2.27 1apaA1 PRO 43 HD2 0.17 0.31 0.23 -0.04 3.68 4.35 1apaA1 PRO 43 HD3 0.13 0.12 0.33 -0.04 3.65 4.18 1apaA1 MET 44 H 0.03 0.57 0.23 -0.55 8.47 8.75 1apaA1 MET 44 HA 0.05 0.10 1.03 -0.75 4.52 4.94 1apaA1 MET 44 HB2 0.04 -0.03 -0.21 -0.04 2.15 1.91 1apaA1 MET 44 HB3 0.06 -0.11 -0.19 -0.04 2.03 1.75 1apaA1 MET 44 HG2 0.14 0.35 -0.22 -0.04 2.63 2.86 1apaA1 MET 44 HG3 0.02 0.20 -0.13 -0.04 2.56 2.61 1apaA1 MET 44 HE3 0.05 0.06 -0.06 -0.04 2.10 2.11 1apaA1 LEU 45 H 0.09 0.59 0.13 -0.55 8.37 8.64 1apaA1 LEU 45 HA 0.04 0.15 0.48 -0.75 4.35 4.26 1apaA1 LEU 45 HB2 0.16 -0.13 0.06 -0.04 1.64 1.68 1apaA1 LEU 45 HB3 0.11 0.13 -0.01 -0.04 1.64 1.83 1apaA1 LEU 45 HG 0.19 0.02 -0.17 -0.04 1.64 1.64 1apaA1 LEU 45 HD13 0.33 -0.03 -0.26 -0.04 0.93 0.93 1apaA1 LEU 45 HD23 0.02 0.03 -0.26 -0.04 0.89 0.63 1apaA1 PRO 46 HA -0.04 -0.00 0.57 -0.51 4.44 4.45 1apaA1 PRO 46 HB2 -0.11 -0.04 0.11 -0.04 2.28 2.20 1apaA1 PRO 46 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.05 1apaA1 PRO 46 HG2 -0.08 -0.03 -0.09 -0.04 2.03 1.78 1apaA1 PRO 46 HG3 -0.05 0.18 -0.03 -0.04 2.03 2.08 1apaA1 PRO 46 HD2 0.00 0.12 0.08 -0.04 3.68 3.84 1apaA1 PRO 46 HD3 -0.01 0.32 0.15 -0.04 3.65 4.07 1apaA1 ASN 47 H -0.39 0.04 0.16 -0.55 8.53 7.79 1apaA1 ASN 47 HA -0.96 0.12 0.49 -0.75 4.76 3.66 1apaA1 ASN 47 HB2 -0.33 -0.06 0.17 -0.04 2.88 2.62 1apaA1 ASN 47 HB3 -0.52 0.07 0.14 -0.04 2.79 2.43 1apaA1 ASN 47 HD21 -0.10 0.06 -0.08 -0.04 7.03 6.87 1apaA1 ASN 47 HD22 -0.17 0.04 0.11 -0.04 7.74 7.68 1apaA1 THR 48 H -0.20 0.10 0.16 -0.55 8.28 7.80 1apaA1 THR 48 HA -0.12 0.18 0.50 -0.75 4.39 4.20 1apaA1 THR 48 HB -0.07 0.00 0.11 -0.04 4.32 4.32 1apaA1 THR 48 HG23 -0.06 0.00 0.08 -0.04 1.22 1.20 1apaA1 ASN 49 H -0.12 0.00 -0.25 -0.55 8.53 7.62 1apaA1 ASN 49 HA -0.07 0.12 0.50 -0.75 4.76 4.56 1apaA1 ASN 49 HB2 -0.06 0.02 -0.12 -0.04 2.88 2.68 1apaA1 ASN 49 HB3 -0.05 0.02 0.10 -0.04 2.79 2.83 1apaA1 ASN 49 HD21 -0.03 -0.01 0.00 -0.04 7.03 6.95 1apaA1 ASN 49 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1apaA1 LEU 50 H -0.11 0.28 -0.50 -0.55 8.37 7.50 1apaA1 LEU 50 HA -0.05 0.05 0.75 -0.75 4.35 4.34 1apaA1 LEU 50 HB2 -0.08 -0.19 0.04 -0.04 1.64 1.37 1apaA1 LEU 50 HB3 -0.08 0.13 0.07 -0.04 1.64 1.73 1apaA1 LEU 50 HG -0.04 0.26 -0.13 -0.04 1.64 1.69 1apaA1 LEU 50 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.85 1apaA1 LEU 50 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1apaA1 THR 51 H -0.04 0.10 0.13 -0.55 8.28 7.92 1apaA1 THR 51 HA -0.07 0.03 0.16 -0.75 4.39 3.76 1apaA1 THR 51 HB -0.04 -0.00 0.01 -0.04 4.32 4.26 1apaA1 THR 51 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1apaA1 PRO 52 HA -0.00 -0.09 0.41 -0.51 4.44 4.25 1apaA1 PRO 52 HB2 0.01 0.13 0.06 -0.04 2.28 2.44 1apaA1 PRO 52 HB3 0.03 0.04 0.15 -0.04 2.02 2.19 1apaA1 PRO 52 HG2 0.01 0.08 0.13 -0.04 2.03 2.20 1apaA1 PRO 52 HG3 0.01 -0.05 0.12 -0.04 2.03 2.07 1apaA1 PRO 52 HD2 -0.01 0.19 0.24 -0.04 3.68 4.06 1apaA1 PRO 52 HD3 -0.00 0.09 0.32 -0.04 3.65 4.02 1apaA1 LYS 53 H -0.08 0.06 0.20 -0.55 8.42 8.05 1apaA1 LYS 53 HA -0.21 0.34 0.63 -0.75 4.32 4.32 1apaA1 LYS 53 HB2 -0.80 -0.04 0.02 -0.04 1.87 1.02 1apaA1 LYS 53 HB3 -0.67 -0.06 0.10 -0.04 1.79 1.13 1apaA1 LYS 53 HG2 -0.12 -0.08 0.01 -0.04 1.46 1.22 1apaA1 LYS 53 HG3 -0.16 -0.05 0.01 -0.04 1.46 1.22 1apaA1 LYS 53 HD2 -0.17 -0.04 0.04 -0.04 1.69 1.48 1apaA1 LYS 53 HD3 -0.15 0.19 -0.23 -0.04 1.68 1.44 1apaA1 LYS 53 HE2 -0.07 0.06 -0.31 -0.04 2.99 2.63 1apaA1 LYS 53 HE3 -0.06 -0.07 -0.09 -0.04 2.99 2.73 1apaA1 TYR 54 H 0.04 0.08 0.04 -0.55 8.29 7.90 1apaA1 TYR 54 HA 0.03 0.17 1.00 -0.75 4.56 5.00 1apaA1 TYR 54 HB2 0.03 -0.00 -0.10 -0.04 3.06 2.95 1apaA1 TYR 54 HB3 0.04 0.12 0.07 -0.04 2.98 3.17 1apaA1 TYR 54 HD2 0.03 0.01 -0.14 -0.04 7.15 7.01 1apaA1 TYR 54 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.73 1apaA1 LEU 55 H 0.17 0.48 0.25 -0.55 8.37 8.73 1apaA1 LEU 55 HA 0.08 0.20 0.85 -0.75 4.35 4.73 1apaA1 LEU 55 HB2 0.07 -0.08 -0.03 -0.04 1.64 1.56 1apaA1 LEU 55 HB3 0.06 0.02 -0.08 -0.04 1.64 1.60 1apaA1 LEU 55 HG 0.04 -0.04 -0.28 -0.04 1.64 1.32 1apaA1 LEU 55 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.78 1apaA1 LEU 55 HD23 0.03 0.08 -0.22 -0.04 0.89 0.74 1apaA1 LEU 56 H 0.08 0.24 0.17 -0.55 8.37 8.31 1apaA1 LEU 56 HA 0.09 0.35 1.12 -0.75 4.35 5.16 1apaA1 LEU 56 HB2 0.07 0.01 0.05 -0.04 1.64 1.74 1apaA1 LEU 56 HB3 0.08 -0.02 -0.14 -0.04 1.64 1.52 1apaA1 LEU 56 HG 0.06 0.10 -0.16 -0.04 1.64 1.59 1apaA1 LEU 56 HD13 0.05 0.00 -0.20 -0.04 0.93 0.74 1apaA1 LEU 56 HD23 0.07 -0.01 -0.33 -0.04 0.89 0.57 1apaA1 VAL 57 H 0.12 0.57 0.30 -0.55 8.24 8.68 1apaA1 VAL 57 HA 0.19 0.30 1.01 -0.75 4.13 4.87 1apaA1 VAL 57 HB 0.16 -0.06 0.14 -0.04 2.12 2.32 1apaA1 VAL 57 HG13 0.38 -0.00 -0.16 -0.04 0.97 1.14 1apaA1 VAL 57 HG23 0.15 0.00 -0.20 -0.04 0.95 0.85 1apaA1 THR 58 H 0.12 0.61 0.16 -0.55 8.28 8.63 1apaA1 THR 58 HA 0.09 0.20 0.99 -0.75 4.39 4.91 1apaA1 THR 58 HB 0.06 -0.04 -0.08 -0.04 4.32 4.22 1apaA1 THR 58 HG23 0.03 -0.02 -0.30 -0.04 1.22 0.89 1apaA1 LEU 59 H 0.06 0.80 0.42 -0.55 8.37 9.10 1apaA1 LEU 59 HA -0.04 0.20 1.04 -0.75 4.35 4.80 1apaA1 LEU 59 HB2 0.08 0.02 0.22 -0.04 1.64 1.93 1apaA1 LEU 59 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 1apaA1 LEU 59 HG 0.11 0.04 -0.14 -0.04 1.64 1.61 1apaA1 LEU 59 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.94 1apaA1 LEU 59 HD23 0.09 0.01 -0.07 -0.04 0.89 0.89 1apaA1 GLN 60 H -0.13 0.47 0.44 -0.55 8.47 8.70 1apaA1 GLN 60 HA -0.10 0.42 1.04 -0.75 4.36 4.96 1apaA1 GLN 60 HB2 -0.06 0.03 -0.15 -0.04 2.15 1.92 1apaA1 GLN 60 HB3 -0.11 -0.05 0.11 -0.04 2.02 1.93 1apaA1 GLN 60 HG2 -0.10 -0.02 -0.23 -0.04 2.40 2.00 1apaA1 GLN 60 HG3 -0.09 0.09 -0.11 -0.04 2.39 2.23 1apaA1 GLN 60 HE21 -0.04 0.01 -0.07 -0.04 6.97 6.83 1apaA1 GLN 60 HE22 -0.07 -0.03 -0.08 -0.04 7.69 7.48 1apaA1 ASP 61 H -0.14 0.61 0.18 -0.55 8.40 8.50 1apaA1 ASP 61 HA -0.13 0.09 0.95 -0.75 4.63 4.79 1apaA1 ASP 61 HB2 -0.09 -0.03 0.16 -0.04 2.71 2.70 1apaA1 ASP 61 HB3 -0.11 0.13 0.02 -0.04 2.70 2.70 1apaA1 SER 62 H -0.09 0.21 0.15 -0.55 8.46 8.19 1apaA1 SER 62 HA -0.07 0.12 0.42 -0.75 4.49 4.20 1apaA1 SER 62 HB2 -0.05 0.06 0.10 -0.04 3.95 4.02 1apaA1 SER 62 HB3 -0.06 0.16 0.18 -0.04 3.93 4.17 1apaA1 SER 63 H -0.09 -0.01 -0.50 -0.55 8.46 7.32 1apaA1 SER 63 HA -0.05 0.26 0.86 -0.75 4.49 4.81 1apaA1 SER 63 HB2 -0.08 -0.07 0.02 -0.04 3.95 3.78 1apaA1 SER 63 HB3 -0.05 0.07 0.17 -0.04 3.93 4.08 1apaA1 LEU 64 H -0.09 0.41 -0.24 -0.55 8.37 7.90 1apaA1 LEU 64 HA -0.09 0.07 0.28 -0.75 4.35 3.85 1apaA1 LEU 64 HB2 -0.05 0.08 -0.48 -0.04 1.64 1.14 1apaA1 LEU 64 HB3 -0.05 0.00 0.10 -0.04 1.64 1.64 1apaA1 LEU 64 HG -0.04 -0.01 -0.01 -0.04 1.64 1.53 1apaA1 LEU 64 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 1apaA1 LEU 64 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 1apaA1 LYS 65 H -0.19 -0.14 -0.71 -0.55 8.42 6.82 1apaA1 LYS 65 HA -0.64 0.12 0.51 -0.75 4.32 3.55 1apaA1 LYS 65 HB2 -0.32 -0.18 -0.04 -0.04 1.87 1.30 1apaA1 LYS 65 HB3 -0.90 0.06 -0.04 -0.04 1.79 0.87 1apaA1 LYS 65 HG2 -0.47 0.06 0.02 -0.04 1.46 1.03 1apaA1 LYS 65 HG3 -0.21 0.10 -0.02 -0.04 1.46 1.29 1apaA1 LYS 65 HD2 -0.11 -0.13 -0.04 -0.04 1.69 1.37 1apaA1 LYS 65 HD3 -0.07 0.07 -0.03 -0.04 1.68 1.60 1apaA1 LYS 65 HE2 0.14 0.07 -0.00 -0.04 2.99 3.16 1apaA1 LYS 65 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1apaA1 THR 66 H -0.71 0.17 0.23 -0.55 8.28 7.42 1apaA1 THR 66 HA -0.10 0.31 1.06 -0.75 4.39 4.91 1apaA1 THR 66 HB -0.05 0.02 -0.05 -0.04 4.32 4.20 1apaA1 THR 66 HG23 0.08 -0.01 -0.19 -0.04 1.22 1.05 1apaA1 ILE 67 H 0.02 0.51 0.30 -0.55 8.25 8.53 1apaA1 ILE 67 HA 0.14 0.32 0.89 -0.75 4.18 4.77 1apaA1 ILE 67 HB 0.02 -0.04 0.12 -0.04 1.89 1.94 1apaA1 ILE 67 HG12 0.11 0.12 0.19 -0.04 1.49 1.86 1apaA1 ILE 67 HG13 0.08 0.07 -0.10 -0.04 1.21 1.22 1apaA1 ILE 67 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 1apaA1 ILE 67 HD13 -0.38 -0.04 -0.03 -0.04 0.88 0.38 1apaA1 THR 68 H 0.14 0.42 0.27 -0.55 8.28 8.56 1apaA1 THR 68 HA 0.11 0.26 0.95 -0.75 4.39 4.96 1apaA1 THR 68 HB 0.11 -0.00 0.12 -0.04 4.32 4.51 1apaA1 THR 68 HG23 0.09 0.01 -0.26 -0.04 1.22 1.01 1apaA1 LEU 69 H 0.13 0.64 0.41 -0.55 8.37 9.00 1apaA1 LEU 69 HA 0.18 0.16 1.02 -0.75 4.35 4.95 1apaA1 LEU 69 HB2 0.12 -0.02 0.06 -0.04 1.64 1.76 1apaA1 LEU 69 HB3 0.13 -0.02 0.08 -0.04 1.64 1.79 1apaA1 LEU 69 HG 0.12 0.11 0.04 -0.04 1.64 1.87 1apaA1 LEU 69 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.88 1apaA1 LEU 69 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 1apaA1 MET 70 H 0.12 0.48 0.37 -0.55 8.47 8.90 1apaA1 MET 70 HA 0.09 0.34 1.02 -0.75 4.52 5.21 1apaA1 MET 70 HB2 0.02 0.06 -0.10 -0.04 2.15 2.10 1apaA1 MET 70 HB3 0.03 -0.10 0.11 -0.04 2.03 2.02 1apaA1 MET 70 HG2 -0.08 -0.10 -0.27 -0.04 2.63 2.14 1apaA1 MET 70 HG3 -0.01 0.08 -0.07 -0.04 2.56 2.52 1apaA1 MET 70 HE3 -0.89 0.00 -0.24 -0.04 2.10 0.92 1apaA1 LEU 71 H 0.13 0.63 0.31 -0.55 8.37 8.89 1apaA1 LEU 71 HA 0.15 0.15 1.04 -0.75 4.35 4.94 1apaA1 LEU 71 HB2 0.09 0.02 -0.20 -0.04 1.64 1.51 1apaA1 LEU 71 HB3 0.08 0.06 -0.29 -0.04 1.64 1.45 1apaA1 LEU 71 HG 0.08 0.05 -0.18 -0.04 1.64 1.56 1apaA1 LEU 71 HD13 0.01 0.04 -0.13 -0.04 0.93 0.81 1apaA1 LEU 71 HD23 0.09 -0.05 -0.39 -0.04 0.89 0.50 1apaA1 LYS 72 H 0.19 0.53 0.20 -0.55 8.42 8.79 1apaA1 LYS 72 HA 0.28 0.16 0.62 -0.75 4.32 4.62 1apaA1 LYS 72 HB2 0.21 0.03 0.13 -0.04 1.87 2.20 1apaA1 LYS 72 HB3 0.18 -0.16 0.15 -0.04 1.79 1.92 1apaA1 LYS 72 HG2 0.06 -0.08 0.04 -0.04 1.46 1.44 1apaA1 LYS 72 HG3 -0.01 0.17 0.19 -0.04 1.46 1.76 1apaA1 LYS 72 HD2 0.10 0.02 0.03 -0.04 1.69 1.80 1apaA1 LYS 72 HD3 0.15 -0.02 0.02 -0.04 1.68 1.79 1apaA1 LYS 72 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 1apaA1 LYS 72 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 1apaA1 ARG 73 H -0.03 0.79 0.38 -0.55 8.46 9.05 1apaA1 ARG 73 HA 0.03 0.06 0.54 -0.75 4.34 4.22 1apaA1 ARG 73 HB2 -0.00 -0.07 -0.26 -0.04 1.90 1.52 1apaA1 ARG 73 HB3 -0.06 0.06 0.07 -0.04 1.80 1.83 1apaA1 ARG 73 HG2 -0.02 -0.01 -0.23 -0.04 1.67 1.37 1apaA1 ARG 73 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 1apaA1 ARG 73 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.12 1apaA1 ARG 73 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 1apaA1 ASN 74 H -0.02 0.08 0.02 -0.55 8.53 8.06 1apaA1 ASN 74 HA 0.01 0.29 0.32 -0.75 4.76 4.61 1apaA1 ASN 74 HB2 -0.07 0.13 -0.09 -0.04 2.88 2.80 1apaA1 ASN 74 HB3 -0.01 -0.14 0.07 -0.04 2.79 2.67 1apaA1 ASN 74 HD21 -0.03 -0.14 0.02 -0.04 7.03 6.85 1apaA1 ASN 74 HD22 -0.16 0.74 0.16 -0.04 7.74 8.44 1apaA1 ASN 75 H 0.14 -0.10 -0.68 -0.55 8.53 7.34 1apaA1 ASN 75 HA 0.40 0.24 0.72 -0.75 4.76 5.37 1apaA1 ASN 75 HB2 0.63 -0.02 0.09 -0.04 2.88 3.54 1apaA1 ASN 75 HB3 0.31 0.08 -0.24 -0.04 2.79 2.90 1apaA1 ASN 75 HD21 0.12 -0.03 -0.03 -0.04 7.03 7.05 1apaA1 ASN 75 HD22 0.17 0.04 -0.06 -0.04 7.74 7.85 1apaA1 LEU 76 H 0.10 0.30 -0.04 -0.55 8.37 8.19 1apaA1 LEU 76 HA 0.01 0.15 0.29 -0.75 4.35 4.04 1apaA1 LEU 76 HB2 -0.25 0.23 -0.31 -0.04 1.64 1.27 1apaA1 LEU 76 HB3 -0.24 -0.13 0.18 -0.04 1.64 1.42 1apaA1 LEU 76 HG -0.13 -0.06 -0.03 -0.04 1.64 1.38 1apaA1 LEU 76 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1apaA1 LEU 76 HD23 -0.11 0.02 -0.22 -0.04 0.89 0.54 1apaA1 TYR 77 H 0.25 -0.00 -0.28 -0.55 8.29 7.70 1apaA1 TYR 77 HA -0.02 0.07 0.55 -0.75 4.56 4.40 1apaA1 TYR 77 HB2 0.05 -0.09 0.08 -0.04 3.06 3.05 1apaA1 TYR 77 HB3 -0.00 0.07 0.00 -0.04 2.98 3.01 1apaA1 TYR 77 HD2 0.01 -0.04 -0.02 -0.04 7.15 7.06 1apaA1 TYR 77 HE2 0.11 -0.02 0.02 -0.04 6.85 6.93 1apaA1 VAL 78 H 0.11 0.09 0.21 -0.55 8.24 8.10 1apaA1 VAL 78 HA 0.16 0.20 0.69 -0.75 4.13 4.43 1apaA1 VAL 78 HB 0.23 -0.07 0.16 -0.04 2.12 2.39 1apaA1 VAL 78 HG13 0.28 -0.01 -0.04 -0.04 0.97 1.16 1apaA1 VAL 78 HG23 0.09 0.02 0.02 -0.04 0.95 1.03 1apaA1 MET 79 H 0.17 0.86 0.48 -0.55 8.47 9.44 1apaA1 MET 79 HA 0.24 0.07 0.82 -0.75 4.52 4.90 1apaA1 MET 79 HB2 0.05 0.06 -0.06 -0.04 2.15 2.15 1apaA1 MET 79 HB3 0.08 -0.09 0.05 -0.04 2.03 2.02 1apaA1 MET 79 HG2 0.17 0.04 -0.05 -0.04 2.63 2.74 1apaA1 MET 79 HG3 0.08 0.03 -0.27 -0.04 2.56 2.36 1apaA1 MET 79 HE3 0.13 -0.01 -0.06 -0.04 2.10 2.12 1apaA1 GLY 80 H 0.17 0.36 0.33 -0.55 8.43 8.75 1apaA1 GLY 80 HA2 -0.13 -0.01 0.33 -0.51 4.01 3.69 1apaA1 GLY 80 HA3 -0.00 0.10 0.74 -0.51 4.01 4.34 1apaA1 TYR 81 H -0.23 0.54 0.40 -0.55 8.29 8.45 1apaA1 TYR 81 HA 0.03 0.20 0.90 -0.75 4.56 4.94 1apaA1 TYR 81 HB2 0.01 0.12 0.14 -0.04 3.06 3.29 1apaA1 TYR 81 HB3 0.02 -0.09 -0.03 -0.04 2.98 2.84 1apaA1 TYR 81 HD2 -0.21 0.02 -0.19 -0.04 7.15 6.73 1apaA1 TYR 81 HE2 -0.47 -0.02 -0.16 -0.04 6.85 6.16 1apaA1 ALA 82 H 0.22 0.51 0.40 -0.55 8.40 8.98 1apaA1 ALA 82 HA 0.12 0.32 1.08 -0.75 4.34 5.10 1apaA1 ALA 82 HB3 0.11 -0.01 -0.06 -0.04 1.41 1.42 1apaA1 ASP 83 H 0.17 0.57 0.33 -0.55 8.40 8.93 1apaA1 ASP 83 HA 0.21 0.22 0.58 -0.75 4.63 4.89 1apaA1 ASP 83 HB2 0.16 -0.06 0.32 -0.04 2.71 3.09 1apaA1 ASP 83 HB3 0.17 0.03 0.07 -0.04 2.70 2.94 1apaA1 THR 84 H -0.31 0.19 0.21 -0.55 8.28 7.82 1apaA1 THR 84 HA -0.00 0.26 0.87 -0.75 4.39 4.77 1apaA1 THR 84 HB -0.23 -0.05 0.15 -0.04 4.32 4.15 1apaA1 THR 84 HG23 -0.03 0.00 -0.24 -0.04 1.22 0.91 1apaA1 TYR 85 H 0.05 0.90 0.21 -0.55 8.29 8.90 1apaA1 TYR 85 HA -0.14 0.14 0.91 -0.75 4.56 4.72 1apaA1 TYR 85 HB2 -0.08 0.01 -0.06 -0.04 3.06 2.89 1apaA1 TYR 85 HB3 -0.08 0.01 0.07 -0.04 2.98 2.93 1apaA1 TYR 85 HD2 -0.07 -0.01 -0.10 -0.04 7.15 6.93 1apaA1 TYR 85 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.66 1apaA1 ASN 86 H -0.23 0.25 0.02 -0.55 8.53 8.02 1apaA1 ASN 86 HA -0.26 0.06 0.33 -0.75 4.76 4.14 1apaA1 ASN 86 HB2 -0.38 0.26 0.37 -0.04 2.88 3.09 1apaA1 ASN 86 HB3 -0.24 -0.00 0.17 -0.04 2.79 2.68 1apaA1 ASN 86 HD21 -0.30 0.00 -0.00 -0.04 7.03 6.69 1apaA1 ASN 86 HD22 -0.25 0.01 0.04 -0.04 7.74 7.51 1apaA1 GLY 87 H -0.13 0.21 0.07 -0.55 8.43 8.03 1apaA1 GLY 87 HA2 -0.04 0.24 0.87 -0.51 4.01 4.57 1apaA1 GLY 87 HA3 -0.05 -0.01 0.28 -0.51 4.01 3.73 1apaA1 LYS 88 H -0.05 0.30 -0.34 -0.55 8.42 7.77 1apaA1 LYS 88 HA 0.01 0.26 0.76 -0.75 4.32 4.58 1apaA1 LYS 88 HB2 0.02 -0.01 -0.42 -0.04 1.87 1.42 1apaA1 LYS 88 HB3 -0.01 0.04 -0.29 -0.04 1.79 1.49 1apaA1 LYS 88 HG2 -0.05 0.38 0.12 -0.04 1.46 1.87 1apaA1 LYS 88 HG3 0.03 -0.05 -0.24 -0.04 1.46 1.17 1apaA1 LYS 88 HD2 -0.06 -0.07 -0.09 -0.04 1.69 1.43 1apaA1 LYS 88 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 1apaA1 LYS 88 HE2 0.01 0.01 -0.26 -0.04 2.99 2.70 1apaA1 LYS 88 HE3 -0.01 0.04 -0.18 -0.04 2.99 2.80 1apaA1 CYS 89 H 0.04 0.53 0.18 -0.55 8.50 8.69 1apaA1 CYS 89 HA 0.06 0.15 0.64 -0.75 4.58 4.68 1apaA1 CYS 89 HB2 0.05 0.03 0.23 -0.04 2.97 3.24 1apaA1 CYS 89 HB3 0.08 0.01 0.36 -0.04 2.97 3.37 1apaA1 ARG 90 H 0.06 0.57 0.33 -0.55 8.46 8.86 1apaA1 ARG 90 HA -0.11 0.36 1.10 -0.75 4.34 4.93 1apaA1 ARG 90 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.77 1apaA1 ARG 90 HB3 0.01 -0.11 0.00 -0.04 1.80 1.67 1apaA1 ARG 90 HG2 -0.77 -0.02 -0.32 -0.04 1.67 0.52 1apaA1 ARG 90 HG3 -0.41 0.11 -0.23 -0.04 1.67 1.09 1apaA1 ARG 90 HD2 -0.44 0.01 -0.15 -0.04 3.22 2.60 1apaA1 ARG 90 HD3 -0.29 -0.04 -0.13 -0.04 3.22 2.72 1apaA1 TYR 91 H -0.26 0.33 0.23 -0.55 8.29 8.03 1apaA1 TYR 91 HA 0.02 0.25 0.89 -0.75 4.56 4.96 1apaA1 TYR 91 HB2 -0.05 0.01 -0.02 -0.04 3.06 2.95 1apaA1 TYR 91 HB3 -0.03 0.07 -0.02 -0.04 2.98 2.96 1apaA1 TYR 91 HD2 -0.06 0.03 -0.14 -0.04 7.15 6.94 1apaA1 TYR 91 HE2 -0.05 -0.02 -0.18 -0.04 6.85 6.56 1apaA1 HIS 92 H -0.02 0.81 0.33 -0.55 8.41 8.99 1apaA1 HIS 92 HA -0.27 0.13 0.67 -0.75 4.63 4.41 1apaA1 HIS 92 HB2 -1.01 -0.18 0.14 -0.04 3.26 2.17 1apaA1 HIS 92 HB3 -0.38 0.10 0.00 -0.04 3.20 2.89 1apaA1 HIS 92 HD2 -0.41 0.12 -0.13 -0.04 6.97 6.51 1apaA1 HIS 92 HE1 0.10 0.03 -0.12 -0.04 7.75 7.71 1apaA1 ILE 93 H -0.05 0.09 0.09 -0.55 8.25 7.83 1apaA1 ILE 93 HA -0.07 0.22 1.04 -0.75 4.18 4.62 1apaA1 ILE 93 HB 0.03 -0.02 0.06 -0.04 1.89 1.92 1apaA1 ILE 93 HG12 0.05 0.07 -0.23 -0.04 1.49 1.34 1apaA1 ILE 93 HG13 0.20 -0.10 -0.20 -0.04 1.21 1.07 1apaA1 ILE 93 HG23 0.05 0.05 0.15 -0.04 0.93 1.13 1apaA1 ILE 93 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1apaA1 PHE 94 H 0.13 0.38 0.27 -0.55 8.34 8.57 1apaA1 PHE 94 HA -0.09 0.13 0.63 -0.75 4.62 4.53 1apaA1 PHE 94 HB2 0.02 0.09 0.17 -0.04 3.15 3.38 1apaA1 PHE 94 HB3 -0.00 -0.25 0.06 -0.04 3.06 2.82 1apaA1 PHE 94 HD2 -0.04 0.13 -0.19 -0.04 7.28 7.14 1apaA1 PHE 94 HE2 0.13 -0.00 -0.18 -0.04 7.38 7.29 1apaA1 PHE 94 HZ 0.12 -0.01 -0.11 -0.04 7.32 7.28 1apaA1 LYS 95 H 0.12 0.57 0.31 -0.55 8.42 8.86 1apaA1 LYS 95 HA 0.05 0.10 0.27 -0.75 4.32 3.99 1apaA1 LYS 95 HB2 0.05 0.04 -0.09 -0.04 1.87 1.84 1apaA1 LYS 95 HB3 0.10 -0.13 -0.39 -0.04 1.79 1.33 1apaA1 LYS 95 HG2 0.05 -0.02 -0.40 -0.04 1.46 1.05 1apaA1 LYS 95 HG3 0.04 0.02 -0.04 -0.04 1.46 1.45 1apaA1 LYS 95 HD2 0.07 -0.11 -0.15 -0.04 1.69 1.47 1apaA1 LYS 95 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.60 1apaA1 LYS 95 HE2 0.06 -0.04 -0.10 -0.04 2.99 2.87 1apaA1 LYS 95 HE3 0.10 0.03 -0.52 -0.04 2.99 2.55 1apaA1 ASP 96 H 0.10 -0.01 -0.27 -0.55 8.40 7.68 1apaA1 ASP 96 HA 0.03 0.22 0.45 -0.75 4.63 4.58 1apaA1 ASP 96 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 1apaA1 ASP 96 HB3 0.01 -0.05 0.03 -0.04 2.70 2.66 1apaA1 ILE 97 H 0.09 0.46 -0.42 -0.55 8.25 7.83 1apaA1 ILE 97 HA 0.05 -0.00 0.53 -0.75 4.18 4.00 1apaA1 ILE 97 HB 0.08 0.15 0.23 -0.04 1.89 2.32 1apaA1 ILE 97 HG12 0.22 -0.11 0.16 -0.04 1.49 1.72 1apaA1 ILE 97 HG13 0.15 0.23 0.24 -0.04 1.21 1.79 1apaA1 ILE 97 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 1apaA1 ILE 97 HD13 0.09 0.00 -0.03 -0.04 0.88 0.90 1apaA1 SER 98 H 0.02 0.14 0.20 -0.55 8.46 8.28 1apaA1 SER 98 HA 0.03 0.34 0.71 -0.75 4.49 4.81 1apaA1 SER 98 HB2 0.02 0.05 -0.18 -0.04 3.95 3.80 1apaA1 SER 98 HB3 0.02 -0.07 -0.03 -0.04 3.93 3.81 1apaA1 ASN 99 H 0.02 0.06 0.14 -0.55 8.53 8.20 1apaA1 ASN 99 HA 0.01 0.11 0.45 -0.75 4.76 4.57 1apaA1 ASN 99 HB2 0.02 0.12 0.17 -0.04 2.88 3.15 1apaA1 ASN 99 HB3 0.03 -0.06 0.14 -0.04 2.79 2.87 1apaA1 ASN 99 HD21 0.01 0.10 0.08 -0.04 7.03 7.19 1apaA1 ASN 99 HD22 0.01 0.08 0.21 -0.04 7.74 8.00 1apaA1 THR 100 H 0.01 0.17 0.23 -0.55 8.28 8.14 1apaA1 THR 100 HA 0.01 0.21 0.53 -0.75 4.39 4.38 1apaA1 THR 100 HB 0.01 0.02 0.17 -0.04 4.32 4.47 1apaA1 THR 100 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.05 1apaA1 THR 101 H 0.02 0.04 -0.18 -0.55 8.28 7.61 1apaA1 THR 101 HA 0.01 0.19 0.60 -0.75 4.39 4.44 1apaA1 THR 101 HB 0.03 -0.02 0.03 -0.04 4.32 4.31 1apaA1 THR 101 HG23 0.03 0.03 -0.00 -0.04 1.22 1.24 1apaA1 GLU 102 H 0.03 0.18 -0.50 -0.55 8.60 7.76 1apaA1 GLU 102 HA 0.08 0.20 0.62 -0.75 4.29 4.43 1apaA1 GLU 102 HB2 0.04 0.07 0.02 -0.04 2.09 2.18 1apaA1 GLU 102 HB3 0.07 0.05 -0.08 -0.04 1.99 1.99 1apaA1 GLU 102 HG2 0.11 0.06 -0.10 -0.04 2.34 2.37 1apaA1 GLU 102 HG3 0.06 -0.10 0.00 -0.04 2.34 2.26 1apaA1 ARG 103 H 0.01 0.42 -0.12 -0.55 8.46 8.22 1apaA1 ARG 103 HA -0.02 0.10 0.49 -0.75 4.34 4.15 1apaA1 ARG 103 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 1apaA1 ARG 103 HB3 0.02 0.11 0.03 -0.04 1.80 1.91 1apaA1 ARG 103 HG2 0.01 0.06 0.01 -0.04 1.67 1.70 1apaA1 ARG 103 HG3 -0.00 -0.02 -0.12 -0.04 1.67 1.49 1apaA1 ARG 103 HD2 0.02 0.21 0.02 -0.04 3.22 3.43 1apaA1 ARG 103 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 1apaA1 ASN 104 H -0.02 0.18 -0.55 -0.55 8.53 7.60 1apaA1 ASN 104 HA -0.09 0.12 0.56 -0.75 4.76 4.60 1apaA1 ASN 104 HB2 -0.02 0.10 0.05 -0.04 2.88 2.97 1apaA1 ASN 104 HB3 -0.04 0.04 -0.11 -0.04 2.79 2.63 1apaA1 ASN 104 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.93 1apaA1 ASN 104 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 1apaA1 ASP 105 H -0.03 0.24 -0.28 -0.55 8.40 7.79 1apaA1 ASP 105 HA -0.04 0.06 0.39 -0.75 4.63 4.29 1apaA1 ASP 105 HB2 -0.02 0.07 0.20 -0.04 2.71 2.92 1apaA1 ASP 105 HB3 -0.09 -0.02 -0.10 -0.04 2.70 2.45 1apaA1 VAL 106 H -0.12 0.55 -0.32 -0.55 8.24 7.79 1apaA1 VAL 106 HA -0.24 0.03 0.29 -0.75 4.13 3.46 1apaA1 VAL 106 HB -0.08 0.06 0.02 -0.04 2.12 2.08 1apaA1 VAL 106 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.66 1apaA1 VAL 106 HG23 -0.13 0.16 -0.06 -0.04 0.95 0.88 1apaA1 MET 107 H -0.17 0.33 -0.35 -0.55 8.47 7.73 1apaA1 MET 107 HA -0.46 0.00 0.40 -0.75 4.52 3.71 1apaA1 MET 107 HB2 -0.42 0.02 0.10 -0.04 2.15 1.80 1apaA1 MET 107 HB3 -0.27 0.03 0.18 -0.04 2.03 1.92 1apaA1 MET 107 HG2 -0.57 0.10 -0.30 -0.04 2.63 1.82 1apaA1 MET 107 HG3 -2.07 -0.07 -0.05 -0.04 2.56 0.33 1apaA1 MET 107 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.92 1apaA1 THR 108 H -0.15 0.66 -0.12 -0.55 8.28 8.12 1apaA1 THR 108 HA -0.11 0.29 0.38 -0.75 4.39 4.19 1apaA1 THR 108 HB -0.05 0.01 0.01 -0.04 4.32 4.25 1apaA1 THR 108 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 1apaA1 THR 109 H -0.10 0.34 -0.37 -0.55 8.28 7.60 1apaA1 THR 109 HA -0.02 0.07 0.43 -0.75 4.39 4.11 1apaA1 THR 109 HB -0.11 -0.02 0.02 -0.04 4.32 4.17 1apaA1 THR 109 HG23 -0.01 -0.02 -0.25 -0.04 1.22 0.90 1apaA1 LEU 110 H -0.07 0.30 -0.31 -0.55 8.37 7.73 1apaA1 LEU 110 HA 0.02 0.02 0.34 -0.75 4.35 3.98 1apaA1 LEU 110 HB2 -0.04 0.16 0.08 -0.04 1.64 1.80 1apaA1 LEU 110 HB3 0.06 -0.07 -0.18 -0.04 1.64 1.41 1apaA1 LEU 110 HG -0.02 0.05 -0.07 -0.04 1.64 1.55 1apaA1 LEU 110 HD13 0.05 -0.04 -0.36 -0.04 0.93 0.54 1apaA1 LEU 110 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 1apaA1 CYS 111 H -0.06 0.45 -0.37 -0.55 8.50 7.97 1apaA1 CYS 111 HA 0.03 0.13 0.69 -0.75 4.58 4.68 1apaA1 CYS 111 HB2 -0.01 0.09 0.14 -0.04 2.97 3.16 1apaA1 CYS 111 HB3 0.07 0.00 0.06 -0.04 2.97 3.06 1apaA1 PRO 112 HA -0.03 0.13 0.59 -0.51 4.44 4.62 1apaA1 PRO 112 HB2 0.00 -0.10 0.10 -0.04 2.28 2.24 1apaA1 PRO 112 HB3 -0.00 0.17 0.11 -0.04 2.02 2.26 1apaA1 PRO 112 HG2 0.01 -0.05 -0.07 -0.04 2.03 1.89 1apaA1 PRO 112 HG3 0.01 0.03 -0.02 -0.04 2.03 2.02 1apaA1 PRO 112 HD2 0.02 0.07 0.01 -0.04 3.68 3.73 1apaA1 PRO 112 HD3 0.01 0.34 -0.42 -0.04 3.65 3.54 1apaA1 ASN 113 H 0.01 0.15 -0.48 -0.55 8.53 7.67 1apaA1 ASN 113 HA 0.00 0.20 1.01 -0.75 4.76 5.22 1apaA1 ASN 113 HB2 0.01 -0.03 -0.08 -0.04 2.88 2.73 1apaA1 ASN 113 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 1apaA1 ASN 113 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 1apaA1 ASN 113 HD22 0.01 -0.07 0.02 -0.04 7.74 7.66 1apaA1 PRO 114 HA 0.01 0.02 0.28 -0.51 4.44 4.24 1apaA1 PRO 114 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 1apaA1 PRO 114 HB3 0.00 -0.06 0.08 -0.04 2.02 2.00 1apaA1 PRO 114 HG2 -0.01 0.00 0.02 -0.04 2.03 2.00 1apaA1 PRO 114 HG3 -0.01 0.04 -0.03 -0.04 2.03 1.99 1apaA1 PRO 114 HD2 -0.00 0.07 0.12 -0.04 3.68 3.82 1apaA1 PRO 114 HD3 -0.01 0.32 0.07 -0.04 3.65 3.99 1apaA1 SER 115 H 0.02 0.07 0.10 -0.55 8.46 8.10 1apaA1 SER 115 HA 0.02 -0.02 0.46 -0.75 4.49 4.19 1apaA1 SER 115 HB2 0.01 -0.01 -0.09 -0.04 3.95 3.82 1apaA1 SER 115 HB3 0.00 0.03 0.20 -0.04 3.93 4.12 1apaA1 SER 116 H 0.03 -0.05 -0.13 -0.55 8.46 7.76 1apaA1 SER 116 HA 0.01 -0.04 0.09 -0.75 4.49 3.79 1apaA1 SER 116 HB2 0.01 0.14 0.45 -0.04 3.95 4.51 1apaA1 SER 116 HB3 0.02 0.17 0.10 -0.04 3.93 4.18 1apaA1 ARG 117 H 0.04 0.18 0.22 -0.55 8.46 8.35 1apaA1 ARG 117 HA 0.07 0.35 0.70 -0.75 4.34 4.70 1apaA1 ARG 117 HB2 0.24 0.04 0.08 -0.04 1.90 2.22 1apaA1 ARG 117 HB3 0.09 0.15 -0.08 -0.04 1.80 1.91 1apaA1 ARG 117 HG2 0.06 -0.12 -0.16 -0.04 1.67 1.41 1apaA1 ARG 117 HG3 0.14 -0.10 -0.12 -0.04 1.67 1.55 1apaA1 ARG 117 HD2 0.04 -0.01 -0.12 -0.04 3.22 3.09 1apaA1 ARG 117 HD3 0.01 0.26 -0.22 -0.04 3.22 3.22 1apaA1 VAL 118 H -0.01 0.62 0.37 -0.55 8.24 8.67 1apaA1 VAL 118 HA -0.03 0.12 0.87 -0.75 4.13 4.34 1apaA1 VAL 118 HB -0.15 0.05 -0.21 -0.04 2.12 1.76 1apaA1 VAL 118 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.95 1apaA1 VAL 118 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.81 1apaA1 GLY 119 H -0.25 0.13 0.17 -0.55 8.43 7.93 1apaA1 GLY 119 HA2 -1.77 0.26 0.91 -0.51 4.01 2.90 1apaA1 GLY 119 HA3 -0.80 -0.03 0.35 -0.51 4.01 3.02 1apaA1 LYS 120 H -0.65 0.75 0.11 -0.55 8.42 8.08 1apaA1 LYS 120 HA -0.28 0.11 0.73 -0.75 4.32 4.12 1apaA1 LYS 120 HB2 -0.47 0.00 -0.11 -0.04 1.87 1.25 1apaA1 LYS 120 HB3 -0.74 -0.01 0.12 -0.04 1.79 1.12 1apaA1 LYS 120 HG2 -0.18 0.02 0.02 -0.04 1.46 1.28 1apaA1 LYS 120 HG3 -0.25 -0.01 0.10 -0.04 1.46 1.26 1apaA1 LYS 120 HD2 -0.33 -0.01 -0.01 -0.04 1.69 1.30 1apaA1 LYS 120 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.53 1apaA1 LYS 120 HE2 -0.28 -0.05 0.07 -0.04 2.99 2.69 1apaA1 LYS 120 HE3 -0.38 0.25 0.11 -0.04 2.99 2.92 1apaA1 ASN 121 H -0.18 0.09 -0.08 -0.55 8.53 7.82 1apaA1 ASN 121 HA -0.10 -0.12 0.52 -0.75 4.76 4.31 1apaA1 ASN 121 HB2 -0.06 -0.02 -0.00 -0.04 2.88 2.76 1apaA1 ASN 121 HB3 -0.04 0.09 -0.00 -0.04 2.79 2.80 1apaA1 ASN 121 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 1apaA1 ASN 121 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1apaA1 ILE 122 H -0.12 0.84 0.31 -0.55 8.25 8.73 1apaA1 ILE 122 HA -0.11 0.12 0.77 -0.75 4.18 4.21 1apaA1 ILE 122 HB -0.35 -0.01 0.17 -0.04 1.89 1.67 1apaA1 ILE 122 HG12 -0.08 0.04 -0.11 -0.04 1.49 1.30 1apaA1 ILE 122 HG13 -0.22 -0.02 -0.29 -0.04 1.21 0.64 1apaA1 ILE 122 HG23 -0.85 -0.05 -0.09 -0.04 0.93 -0.11 1apaA1 ILE 122 HD13 -0.72 -0.02 -0.25 -0.04 0.88 -0.15 1apaA1 ASN 123 H -0.01 0.19 0.02 -0.55 8.53 8.18 1apaA1 ASN 123 HA 0.01 0.18 0.49 -0.75 4.76 4.68 1apaA1 ASN 123 HB2 0.10 -0.02 0.13 -0.04 2.88 3.04 1apaA1 ASN 123 HB3 0.08 0.01 0.23 -0.04 2.79 3.06 1apaA1 ASN 123 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.91 1apaA1 ASN 123 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.70 1apaA1 TYR 124 H -0.26 0.28 -0.46 -0.55 8.29 7.31 1apaA1 TYR 124 HA 0.09 0.20 0.87 -0.75 4.56 4.96 1apaA1 TYR 124 HB2 0.10 -0.04 0.11 -0.04 3.06 3.20 1apaA1 TYR 124 HB3 0.09 0.09 -0.14 -0.04 2.98 2.98 1apaA1 TYR 124 HD2 0.16 0.14 -0.24 -0.04 7.15 7.17 1apaA1 TYR 124 HE2 0.26 -0.02 -0.06 -0.04 6.85 7.00 1apaA1 ASP 125 H 0.23 0.16 0.16 -0.55 8.40 8.40 1apaA1 ASP 125 HA 0.08 -0.03 0.61 -0.75 4.63 4.53 1apaA1 ASP 125 HB2 0.08 -0.04 0.10 -0.04 2.71 2.81 1apaA1 ASP 125 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.63 1apaA1 SER 126 H -0.22 0.14 0.07 -0.55 8.46 7.90 1apaA1 SER 126 HA -0.90 0.15 0.43 -0.75 4.49 3.42 1apaA1 SER 126 HB2 -0.86 0.08 0.22 -0.04 3.95 3.36 1apaA1 SER 126 HB3 -2.17 0.03 0.10 -0.04 3.93 1.84 1apaA1 SER 127 H -0.06 0.37 -0.26 -0.55 8.46 7.97 1apaA1 SER 127 HA -0.23 0.20 0.67 -0.75 4.49 4.38 1apaA1 SER 127 HB2 -0.05 0.06 0.08 -0.04 3.95 4.00 1apaA1 SER 127 HB3 -0.09 0.08 -0.24 -0.04 3.93 3.65 1apaA1 TYR 128 H -0.33 0.23 0.10 -0.55 8.29 7.74 1apaA1 TYR 128 HA 0.02 0.03 0.30 -0.75 4.56 4.16 1apaA1 TYR 128 HB2 0.04 0.05 0.14 -0.04 3.06 3.24 1apaA1 TYR 128 HB3 0.02 -0.01 0.04 -0.04 2.98 2.99 1apaA1 TYR 128 HD2 0.03 -0.00 0.03 -0.04 7.15 7.17 1apaA1 TYR 128 HE2 0.01 0.07 -0.00 -0.04 6.85 6.88 1apaA1 PRO 129 HA 0.07 0.06 0.44 -0.51 4.44 4.50 1apaA1 PRO 129 HB2 0.05 -0.00 0.09 -0.04 2.28 2.38 1apaA1 PRO 129 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 1apaA1 PRO 129 HG2 0.06 0.09 0.04 -0.04 2.03 2.18 1apaA1 PRO 129 HG3 0.08 0.06 0.04 -0.04 2.03 2.18 1apaA1 PRO 129 HD2 0.06 0.05 -0.18 -0.04 3.68 3.57 1apaA1 PRO 129 HD3 0.16 0.10 0.06 -0.04 3.65 3.93 1apaA1 ALA 130 H 0.05 0.20 -0.07 -0.55 8.40 8.02 1apaA1 ALA 130 HA 0.03 0.03 0.30 -0.75 4.34 3.95 1apaA1 ALA 130 HB3 0.10 -0.01 0.14 -0.04 1.41 1.59 1apaA1 LEU 131 H 0.06 0.37 -0.25 -0.55 8.37 8.01 1apaA1 LEU 131 HA -0.11 0.03 0.40 -0.75 4.35 3.92 1apaA1 LEU 131 HB2 0.13 0.04 -0.03 -0.04 1.64 1.73 1apaA1 LEU 131 HB3 0.09 0.04 -0.04 -0.04 1.64 1.70 1apaA1 LEU 131 HG 0.12 -0.01 -0.06 -0.04 1.64 1.65 1apaA1 LEU 131 HD13 0.05 -0.02 -0.24 -0.04 0.93 0.68 1apaA1 LEU 131 HD23 0.40 0.01 -0.04 -0.04 0.89 1.21 1apaA1 GLU 132 H 0.06 0.68 0.00 -0.55 8.60 8.80 1apaA1 GLU 132 HA 0.02 0.12 0.42 -0.75 4.29 4.10 1apaA1 GLU 132 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 1apaA1 GLU 132 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 1apaA1 GLU 132 HG2 0.06 -0.04 0.09 -0.04 2.34 2.40 1apaA1 GLU 132 HG3 0.11 0.78 0.13 -0.04 2.34 3.31 1apaA1 LYS 133 H 0.01 0.64 -0.14 -0.55 8.42 8.37 1apaA1 LYS 133 HA -0.00 -0.03 0.26 -0.75 4.32 3.80 1apaA1 LYS 133 HB2 0.00 0.19 0.12 -0.04 1.87 2.15 1apaA1 LYS 133 HB3 -0.03 0.10 0.10 -0.04 1.79 1.92 1apaA1 LYS 133 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 1apaA1 LYS 133 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.37 1apaA1 LYS 133 HD2 -0.00 0.01 -0.14 -0.04 1.69 1.52 1apaA1 LYS 133 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1apaA1 LYS 133 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1apaA1 LYS 133 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1apaA1 LYS 134 H -0.08 0.37 -0.17 -0.55 8.42 7.98 1apaA1 LYS 134 HA -0.07 -0.01 0.35 -0.75 4.32 3.83 1apaA1 LYS 134 HB2 -0.28 0.10 0.20 -0.04 1.87 1.85 1apaA1 LYS 134 HB3 -0.17 0.01 -0.08 -0.04 1.79 1.52 1apaA1 LYS 134 HG2 -0.66 -0.04 -0.01 -0.04 1.46 0.71 1apaA1 LYS 134 HG3 -0.14 -0.10 -0.06 -0.04 1.46 1.12 1apaA1 LYS 134 HD2 -0.14 0.02 0.02 -0.04 1.69 1.55 1apaA1 LYS 134 HD3 -0.41 -0.04 -0.00 -0.04 1.68 1.18 1apaA1 LYS 134 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.84 1apaA1 LYS 134 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 1apaA1 VAL 135 H -0.03 0.52 -0.10 -0.55 8.24 8.08 1apaA1 VAL 135 HA 0.00 0.00 0.71 -0.75 4.13 4.09 1apaA1 VAL 135 HB 0.02 -0.05 0.07 -0.04 2.12 2.12 1apaA1 VAL 135 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 1apaA1 VAL 135 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 1apaA1 GLY 136 H -0.01 0.27 -0.48 -0.55 8.43 7.66 1apaA1 GLY 136 HA2 0.00 -0.08 0.32 -0.51 4.01 3.74 1apaA1 GLY 136 HA3 0.00 -0.02 0.44 -0.51 4.01 3.92 1apaA1 ARG 137 H 0.00 0.17 -0.11 -0.55 8.46 7.97 1apaA1 ARG 137 HA 0.00 0.01 0.30 -0.75 4.34 3.90 1apaA1 ARG 137 HB2 0.01 -0.03 -0.55 -0.04 1.90 1.29 1apaA1 ARG 137 HB3 0.01 -0.01 -0.27 -0.04 1.80 1.50 1apaA1 ARG 137 HG2 0.01 -0.11 0.08 -0.04 1.67 1.61 1apaA1 ARG 137 HG3 0.01 0.40 0.23 -0.04 1.67 2.27 1apaA1 ARG 137 HD2 0.03 0.01 -0.13 -0.04 3.22 3.09 1apaA1 ARG 137 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1apaA1 PRO 138 HA -0.00 0.06 0.52 -0.51 4.44 4.51 1apaA1 PRO 138 HB2 -0.02 -0.05 0.02 -0.04 2.28 2.20 1apaA1 PRO 138 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1apaA1 PRO 138 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 1apaA1 PRO 138 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 1apaA1 PRO 138 HD2 -0.01 0.12 0.16 -0.04 3.68 3.90 1apaA1 PRO 138 HD3 -0.00 0.16 0.12 -0.04 3.65 3.89 1apaA1 ARG 139 H -0.04 0.13 0.16 -0.55 8.46 8.16 1apaA1 ARG 139 HA -0.02 0.15 0.20 -0.75 4.34 3.91 1apaA1 ARG 139 HB2 -0.10 0.10 0.11 -0.04 1.90 1.97 1apaA1 ARG 139 HB3 -0.09 -0.03 0.13 -0.04 1.80 1.77 1apaA1 ARG 139 HG2 -0.16 -0.09 0.01 -0.04 1.67 1.39 1apaA1 ARG 139 HG3 -0.15 0.07 -0.21 -0.04 1.67 1.33 1apaA1 ARG 139 HD2 -0.46 0.02 -0.04 -0.04 3.22 2.70 1apaA1 ARG 139 HD3 -0.70 0.01 0.02 -0.04 3.22 2.50 1apaA1 SER 140 H -0.03 -0.03 -0.59 -0.55 8.46 7.26 1apaA1 SER 140 HA -0.01 0.13 0.37 -0.75 4.49 4.23 1apaA1 SER 140 HB2 -0.06 0.05 -0.06 -0.04 3.95 3.84 1apaA1 SER 140 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.84 1apaA1 GLN 141 H -0.00 0.57 -0.25 -0.55 8.47 8.24 1apaA1 GLN 141 HA -0.09 0.15 0.72 -0.75 4.36 4.38 1apaA1 GLN 141 HB2 0.00 0.09 -0.02 -0.04 2.15 2.18 1apaA1 GLN 141 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1apaA1 GLN 141 HG2 -0.12 0.02 -0.07 -0.04 2.40 2.18 1apaA1 GLN 141 HG3 -0.06 -0.11 -0.13 -0.04 2.39 2.05 1apaA1 GLN 141 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 1apaA1 GLN 141 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 1apaA1 VAL 142 H 0.06 0.26 -0.41 -0.55 8.24 7.60 1apaA1 VAL 142 HA 0.05 0.09 0.83 -0.75 4.13 4.34 1apaA1 VAL 142 HB 0.02 0.01 -0.11 -0.04 2.12 2.00 1apaA1 VAL 142 HG13 -0.01 -0.04 0.06 -0.04 0.97 0.93 1apaA1 VAL 142 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 1apaA1 GLN 143 H -0.10 0.10 0.01 -0.55 8.47 7.93 1apaA1 GLN 143 HA -0.42 0.18 0.47 -0.75 4.36 3.84 1apaA1 GLN 143 HB2 -0.24 -0.07 -0.04 -0.04 2.15 1.76 1apaA1 GLN 143 HB3 -0.37 0.01 -0.07 -0.04 2.02 1.54 1apaA1 GLN 143 HG2 -1.33 -0.00 -0.23 -0.04 2.40 0.79 1apaA1 GLN 143 HG3 -0.53 0.05 -0.06 -0.04 2.39 1.80 1apaA1 GLN 143 HE21 -0.12 -0.03 -0.06 -0.04 6.97 6.72 1apaA1 GLN 143 HE22 -0.15 0.00 -0.05 -0.04 7.69 7.45 1apaA1 LEU 144 H -0.59 0.69 0.45 -0.55 8.37 8.38 1apaA1 LEU 144 HA -0.26 0.13 0.75 -0.75 4.35 4.21 1apaA1 LEU 144 HB2 -1.35 0.00 0.03 -0.04 1.64 0.28 1apaA1 LEU 144 HB3 -0.38 -0.07 0.09 -0.04 1.64 1.24 1apaA1 LEU 144 HG -0.38 0.12 -0.07 -0.04 1.64 1.27 1apaA1 LEU 144 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.51 1apaA1 LEU 144 HD23 -0.15 0.03 -0.06 -0.04 0.89 0.67 1apaA1 GLY 145 H -0.17 0.21 0.16 -0.55 8.43 8.08 1apaA1 GLY 145 HA2 -0.04 0.24 0.34 -0.51 4.01 4.05 1apaA1 GLY 145 HA3 -0.11 0.09 0.70 -0.51 4.01 4.19 1apaA1 ILE 146 H -0.22 0.40 0.15 -0.55 8.25 8.03 1apaA1 ILE 146 HA -0.18 0.07 0.49 -0.75 4.18 3.81 1apaA1 ILE 146 HB -0.54 0.22 0.21 -0.04 1.89 1.74 1apaA1 ILE 146 HG12 -1.46 0.02 0.01 -0.04 1.49 0.02 1apaA1 ILE 146 HG13 -0.25 -0.02 0.07 -0.04 1.21 0.96 1apaA1 ILE 146 HG23 -0.22 0.01 -0.07 -0.04 0.93 0.60 1apaA1 ILE 146 HD13 -0.55 0.01 -0.06 -0.04 0.88 0.23 1apaA1 GLN 147 H -0.12 0.15 -0.12 -0.55 8.47 7.84 1apaA1 GLN 147 HA -0.08 0.15 0.53 -0.75 4.36 4.21 1apaA1 GLN 147 HB2 -0.06 0.02 -0.04 -0.04 2.15 2.02 1apaA1 GLN 147 HB3 -0.05 0.04 0.06 -0.04 2.02 2.02 1apaA1 GLN 147 HG2 -0.05 0.06 -0.01 -0.04 2.40 2.36 1apaA1 GLN 147 HG3 -0.08 0.02 -0.07 -0.04 2.39 2.21 1apaA1 GLN 147 HE21 -0.04 0.04 -0.16 -0.04 6.97 6.77 1apaA1 GLN 147 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.60 1apaA1 ILE 148 H -0.09 0.06 -0.48 -0.55 8.25 7.19 1apaA1 ILE 148 HA -0.05 0.10 0.32 -0.75 4.18 3.80 1apaA1 ILE 148 HB -0.10 0.09 -0.02 -0.04 1.89 1.82 1apaA1 ILE 148 HG12 -0.09 -0.17 -0.15 -0.04 1.49 1.04 1apaA1 ILE 148 HG13 -0.14 0.11 -0.40 -0.04 1.21 0.74 1apaA1 ILE 148 HG23 -0.07 0.05 -0.22 -0.04 0.93 0.65 1apaA1 ILE 148 HD13 -0.08 0.02 -0.13 -0.04 0.88 0.65 1apaA1 LEU 149 H -0.07 0.49 -0.08 -0.55 8.37 8.16 1apaA1 LEU 149 HA 0.03 0.05 0.42 -0.75 4.35 4.10 1apaA1 LEU 149 HB2 -0.05 0.02 0.07 -0.04 1.64 1.64 1apaA1 LEU 149 HB3 -0.03 0.08 0.10 -0.04 1.64 1.74 1apaA1 LEU 149 HG 0.04 -0.02 -0.19 -0.04 1.64 1.43 1apaA1 LEU 149 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1apaA1 LEU 149 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1apaA1 ASN 150 H -0.05 0.34 -0.36 -0.55 8.53 7.92 1apaA1 ASN 150 HA -0.05 -0.02 0.29 -0.75 4.76 4.24 1apaA1 ASN 150 HB2 -0.09 0.17 0.05 -0.04 2.88 2.98 1apaA1 ASN 150 HB3 -0.06 0.08 0.11 -0.04 2.79 2.87 1apaA1 ASN 150 HD21 -0.07 -0.18 0.03 -0.04 7.03 6.77 1apaA1 ASN 150 HD22 -0.06 0.11 -0.09 -0.04 7.74 7.66 1apaA1 SER 151 H -0.03 0.50 -0.19 -0.55 8.46 8.20 1apaA1 SER 151 HA -0.04 -0.02 0.36 -0.75 4.49 4.04 1apaA1 SER 151 HB2 -0.02 0.14 0.11 -0.04 3.95 4.14 1apaA1 SER 151 HB3 -0.02 -0.02 -0.12 -0.04 3.93 3.72 1apaA1 GLY 152 H 0.04 0.52 -0.23 -0.55 8.43 8.23 1apaA1 GLY 152 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1apaA1 GLY 152 HA3 0.26 0.05 0.32 -0.51 4.01 4.12 1apaA1 ILE 153 H -0.01 0.45 -0.30 -0.55 8.25 7.84 1apaA1 ILE 153 HA -0.52 -0.02 0.25 -0.75 4.18 3.14 1apaA1 ILE 153 HB -0.09 0.23 0.10 -0.04 1.89 2.09 1apaA1 ILE 153 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.38 1apaA1 ILE 153 HG13 0.18 0.16 0.03 -0.04 1.21 1.53 1apaA1 ILE 153 HG23 -0.15 -0.02 -0.22 -0.04 0.93 0.51 1apaA1 ILE 153 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 1apaA1 GLY 154 H -0.09 0.36 -0.30 -0.55 8.43 7.85 1apaA1 GLY 154 HA2 -0.04 0.02 0.41 -0.51 4.01 3.89 1apaA1 GLY 154 HA3 -0.05 -0.00 0.31 -0.51 4.01 3.76 1apaA1 LYS 155 H -0.13 0.57 -0.20 -0.55 8.42 8.11 1apaA1 LYS 155 HA -0.02 0.07 0.48 -0.75 4.32 4.10 1apaA1 LYS 155 HB2 -0.11 0.10 0.08 -0.04 1.87 1.89 1apaA1 LYS 155 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.74 1apaA1 LYS 155 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.28 1apaA1 LYS 155 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.38 1apaA1 LYS 155 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1apaA1 LYS 155 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 1apaA1 LYS 155 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1apaA1 LYS 155 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1apaA1 ILE 156 H -0.20 0.24 -0.52 -0.55 8.25 7.22 1apaA1 ILE 156 HA -0.36 0.18 0.89 -0.75 4.18 4.14 1apaA1 ILE 156 HB -0.51 0.06 0.03 -0.04 1.89 1.42 1apaA1 ILE 156 HG12 -0.68 -0.01 -0.37 -0.04 1.49 0.40 1apaA1 ILE 156 HG13 -0.54 0.17 -0.19 -0.04 1.21 0.61 1apaA1 ILE 156 HG23 -0.53 -0.03 -0.22 -0.04 0.93 0.11 1apaA1 ILE 156 HD13 -0.75 -0.03 -0.13 -0.04 0.88 -0.07 1apaA1 TYR 157 H -0.01 0.45 0.17 -0.55 8.29 8.36 1apaA1 TYR 157 HA 0.00 -0.08 0.54 -0.75 4.56 4.27 1apaA1 TYR 157 HB2 -0.08 0.04 0.16 -0.04 3.06 3.13 1apaA1 TYR 157 HB3 -0.06 0.03 0.17 -0.04 2.98 3.07 1apaA1 TYR 157 HD2 0.00 0.14 0.08 -0.04 7.15 7.33 1apaA1 TYR 157 HE2 0.02 0.04 0.08 -0.04 6.85 6.95 1apaA1 GLY 158 H -0.19 0.11 0.27 -0.55 8.43 8.08 1apaA1 GLY 158 HA2 0.04 -0.01 0.50 -0.51 4.01 4.04 1apaA1 GLY 158 HA3 -0.09 0.02 0.41 -0.51 4.01 3.84 1apaA1 VAL 159 H 0.10 0.48 -0.24 -0.55 8.24 8.03 1apaA1 VAL 159 HA 0.12 0.10 0.89 -0.75 4.13 4.48 1apaA1 VAL 159 HB 0.12 -0.08 -0.03 -0.04 2.12 2.08 1apaA1 VAL 159 HG13 0.08 0.05 -0.21 -0.04 0.97 0.85 1apaA1 VAL 159 HG23 0.29 0.12 -0.12 -0.04 0.95 1.19 1apaA1 ASP 160 H 0.04 0.13 0.10 -0.55 8.40 8.13 1apaA1 ASP 160 HA -0.34 0.22 0.66 -0.75 4.63 4.40 1apaA1 ASP 160 HB2 -0.22 -0.01 0.08 -0.04 2.71 2.52 1apaA1 ASP 160 HB3 -0.22 0.00 0.02 -0.04 2.70 2.46 1apaA1 SER 161 H -0.05 0.20 -0.10 -0.55 8.46 7.96 1apaA1 SER 161 HA -0.39 0.15 0.82 -0.75 4.49 4.31 1apaA1 SER 161 HB2 -0.12 0.03 -0.08 -0.04 3.95 3.74 1apaA1 SER 161 HB3 -0.07 0.01 0.09 -0.04 3.93 3.92 1apaA1 PHE 162 H -0.81 0.01 0.05 -0.55 8.34 7.04 1apaA1 PHE 162 HA 0.00 0.38 1.31 -0.75 4.62 5.56 1apaA1 PHE 162 HB2 0.01 -0.07 -0.01 -0.04 3.15 3.04 1apaA1 PHE 162 HB3 -0.00 0.31 0.04 -0.04 3.06 3.36 1apaA1 PHE 162 HD2 0.02 0.12 -0.08 -0.04 7.28 7.30 1apaA1 PHE 162 HE2 0.08 0.02 -0.04 -0.04 7.38 7.40 1apaA1 PHE 162 HZ 0.19 0.03 -0.05 -0.04 7.32 7.44 1apaA1 THR 163 H -0.06 -0.02 0.07 -0.55 8.28 7.72 1apaA1 THR 163 HA 0.04 0.08 0.41 -0.75 4.39 4.16 1apaA1 THR 163 HB 0.12 -0.04 0.07 -0.04 4.32 4.43 1apaA1 THR 163 HG23 0.06 -0.31 0.07 -0.04 1.22 1.00 1apaA1 GLU 164 H 0.08 0.28 0.17 -0.55 8.60 8.58 1apaA1 GLU 164 HA 0.28 0.11 0.51 -0.75 4.29 4.44 1apaA1 GLU 164 HB2 0.06 0.10 0.07 -0.04 2.09 2.28 1apaA1 GLU 164 HB3 0.13 0.01 0.10 -0.04 1.99 2.19 1apaA1 GLU 164 HG2 0.22 0.01 0.04 -0.04 2.34 2.56 1apaA1 GLU 164 HG3 0.09 -0.03 0.09 -0.04 2.34 2.45 1apaA1 LYS 165 H 0.08 0.01 -0.36 -0.55 8.42 7.59 1apaA1 LYS 165 HA 0.03 0.15 0.45 -0.75 4.32 4.19 1apaA1 LYS 165 HB2 0.02 0.35 0.07 -0.04 1.87 2.27 1apaA1 LYS 165 HB3 0.04 -0.11 0.08 -0.04 1.79 1.76 1apaA1 LYS 165 HG2 0.04 -0.03 -0.28 -0.04 1.46 1.15 1apaA1 LYS 165 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 1apaA1 LYS 165 HD2 0.02 0.20 0.05 -0.04 1.69 1.92 1apaA1 LYS 165 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 1apaA1 LYS 165 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 1apaA1 LYS 165 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1apaA1 THR 166 H 0.12 0.07 -0.26 -0.55 8.28 7.66 1apaA1 THR 166 HA 0.07 0.14 0.49 -0.75 4.39 4.33 1apaA1 THR 166 HB 0.16 0.05 -0.10 -0.04 4.32 4.39 1apaA1 THR 166 HG23 0.01 0.02 -0.14 -0.04 1.22 1.08 1apaA1 GLU 167 H 0.20 0.27 -0.33 -0.55 8.60 8.20 1apaA1 GLU 167 HA 0.05 0.13 0.41 -0.75 4.29 4.12 1apaA1 GLU 167 HB2 0.22 0.07 -0.00 -0.04 2.09 2.34 1apaA1 GLU 167 HB3 0.36 -0.02 0.05 -0.04 1.99 2.35 1apaA1 GLU 167 HG2 0.25 -0.06 -0.27 -0.04 2.34 2.22 1apaA1 GLU 167 HG3 0.01 0.05 -0.08 -0.04 2.34 2.27 1apaA1 ALA 168 H 0.18 0.52 -0.14 -0.55 8.40 8.41 1apaA1 ALA 168 HA 0.28 -0.02 0.42 -0.75 4.34 4.27 1apaA1 ALA 168 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 1apaA1 GLU 169 H 0.09 0.33 -0.50 -0.55 8.60 7.97 1apaA1 GLU 169 HA 0.04 0.02 0.33 -0.75 4.29 3.93 1apaA1 GLU 169 HB2 0.05 0.20 0.11 -0.04 2.09 2.40 1apaA1 GLU 169 HB3 0.07 0.11 0.04 -0.04 1.99 2.17 1apaA1 GLU 169 HG2 0.03 -0.03 -0.17 -0.04 2.34 2.13 1apaA1 GLU 169 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.25 1apaA1 PHE 170 H 0.19 0.41 -0.24 -0.55 8.34 8.14 1apaA1 PHE 170 HA -0.05 0.01 0.42 -0.75 4.62 4.25 1apaA1 PHE 170 HB2 -0.09 0.03 0.09 -0.04 3.15 3.14 1apaA1 PHE 170 HB3 -0.10 0.12 0.16 -0.04 3.06 3.19 1apaA1 PHE 170 HD2 -0.19 -0.00 -0.07 -0.04 7.28 6.98 1apaA1 PHE 170 HE2 -0.32 0.02 -0.10 -0.04 7.38 6.95 1apaA1 PHE 170 HZ -0.16 0.03 -0.09 -0.04 7.32 7.05 1apaA1 LEU 171 H 0.13 0.60 -0.21 -0.55 8.37 8.34 1apaA1 LEU 171 HA -0.31 -0.01 0.29 -0.75 4.35 3.57 1apaA1 LEU 171 HB2 0.22 0.12 0.14 -0.04 1.64 2.08 1apaA1 LEU 171 HB3 0.20 -0.07 -0.10 -0.04 1.64 1.64 1apaA1 LEU 171 HG 0.46 -0.05 -0.08 -0.04 1.64 1.93 1apaA1 LEU 171 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1apaA1 LEU 171 HD23 0.26 0.05 -0.13 -0.04 0.89 1.02 1apaA1 LEU 172 H 0.04 0.68 -0.16 -0.55 8.37 8.38 1apaA1 LEU 172 HA 0.13 -0.08 0.37 -0.75 4.35 4.02 1apaA1 LEU 172 HB2 0.03 0.20 0.09 -0.04 1.64 1.92 1apaA1 LEU 172 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.52 1apaA1 LEU 172 HG 0.11 0.03 -0.07 -0.04 1.64 1.68 1apaA1 LEU 172 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.73 1apaA1 LEU 172 HD23 0.24 -0.04 -0.01 -0.04 0.89 1.04 1apaA1 VAL 173 H -0.09 0.46 -0.30 -0.55 8.24 7.77 1apaA1 VAL 173 HA -0.09 0.05 0.53 -0.75 4.13 3.87 1apaA1 VAL 173 HB -0.17 0.18 0.19 -0.04 2.12 2.28 1apaA1 VAL 173 HG13 -0.11 -0.06 -0.17 -0.04 0.97 0.59 1apaA1 VAL 173 HG23 -0.08 0.05 0.01 -0.04 0.95 0.88 1apaA1 ALA 174 H -0.36 0.69 0.05 -0.55 8.40 8.23 1apaA1 ALA 174 HA -0.12 0.01 0.42 -0.75 4.34 3.89 1apaA1 ALA 174 HB3 -0.45 0.01 0.02 -0.04 1.41 0.95 1apaA1 ILE 175 H -0.06 0.77 -0.13 -0.55 8.25 8.28 1apaA1 ILE 175 HA 0.00 0.03 0.54 -0.75 4.18 3.99 1apaA1 ILE 175 HB 0.09 0.08 0.09 -0.04 1.89 2.11 1apaA1 ILE 175 HG12 0.04 -0.07 0.04 -0.04 1.49 1.46 1apaA1 ILE 175 HG13 0.02 0.41 0.11 -0.04 1.21 1.71 1apaA1 ILE 175 HG23 -0.03 -0.03 -0.00 -0.04 0.93 0.83 1apaA1 ILE 175 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.71 1apaA1 GLN 176 H 0.02 0.44 -0.24 -0.55 8.47 8.15 1apaA1 GLN 176 HA 0.06 -0.04 0.63 -0.75 4.36 4.26 1apaA1 GLN 176 HB2 -0.01 0.13 0.13 -0.04 2.15 2.35 1apaA1 GLN 176 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 1apaA1 GLN 176 HG2 0.07 -0.10 0.01 -0.04 2.40 2.35 1apaA1 GLN 176 HG3 0.09 0.23 0.14 -0.04 2.39 2.80 1apaA1 GLN 176 HE21 -0.12 0.03 -0.04 -0.04 6.97 6.80 1apaA1 GLN 176 HE22 -0.10 -0.07 -0.03 -0.04 7.69 7.44 1apaA1 MET 177 H 0.02 0.57 -0.08 -0.55 8.47 8.43 1apaA1 MET 177 HA 0.14 0.06 0.49 -0.75 4.52 4.46 1apaA1 MET 177 HB2 0.04 0.09 0.04 -0.04 2.15 2.28 1apaA1 MET 177 HB3 0.12 -0.04 0.10 -0.04 2.03 2.17 1apaA1 MET 177 HG2 0.04 -0.03 -0.03 -0.04 2.63 2.57 1apaA1 MET 177 HG3 -0.03 0.13 0.07 -0.04 2.56 2.68 1apaA1 MET 177 HE3 -0.09 -0.03 -0.15 -0.04 2.10 1.79 1apaA1 VAL 178 H 0.05 0.05 -0.82 -0.55 8.24 6.97 1apaA1 VAL 178 HA 0.06 0.18 0.76 -0.75 4.13 4.37 1apaA1 VAL 178 HB 0.06 0.08 0.14 -0.04 2.12 2.36 1apaA1 VAL 178 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.91 1apaA1 VAL 178 HG23 0.24 -0.03 -0.20 -0.04 0.95 0.93 1apaA1 SER 179 H -0.02 0.32 0.25 -0.55 8.46 8.47 1apaA1 SER 179 HA -0.12 0.14 0.52 -0.75 4.49 4.27 1apaA1 SER 179 HB2 -0.10 0.00 0.24 -0.04 3.95 4.05 1apaA1 SER 179 HB3 -0.23 0.02 0.02 -0.04 3.93 3.70 1apaA1 GLU 180 H -0.02 0.42 0.21 -0.55 8.60 8.67 1apaA1 GLU 180 HA -0.07 0.11 0.60 -0.75 4.29 4.17 1apaA1 GLU 180 HB2 0.06 0.15 0.20 -0.04 2.09 2.46 1apaA1 GLU 180 HB3 0.10 -0.04 0.09 -0.04 1.99 2.09 1apaA1 GLU 180 HG2 0.06 0.10 -0.01 -0.04 2.34 2.45 1apaA1 GLU 180 HG3 0.11 -0.04 0.03 -0.04 2.34 2.40 1apaA1 ALA 181 H 0.03 0.29 -0.26 -0.55 8.40 7.92 1apaA1 ALA 181 HA 0.10 -0.07 0.43 -0.75 4.34 4.05 1apaA1 ALA 181 HB3 0.09 0.03 -0.14 -0.04 1.41 1.35 1apaA1 ALA 182 H -0.09 0.32 -0.45 -0.55 8.40 7.64 1apaA1 ALA 182 HA -0.09 0.07 0.44 -0.75 4.34 4.00 1apaA1 ALA 182 HB3 -0.15 0.02 0.02 -0.04 1.41 1.26 1apaA1 ARG 183 H -0.20 0.29 -0.27 -0.55 8.46 7.73 1apaA1 ARG 183 HA -0.26 0.12 0.67 -0.75 4.34 4.11 1apaA1 ARG 183 HB2 -0.56 -0.00 0.18 -0.04 1.90 1.49 1apaA1 ARG 183 HB3 -1.26 -0.04 0.10 -0.04 1.80 0.56 1apaA1 ARG 183 HG2 -0.52 0.00 -0.05 -0.04 1.67 1.06 1apaA1 ARG 183 HG3 -0.52 0.41 0.14 -0.04 1.67 1.67 1apaA1 ARG 183 HD2 -3.51 -0.06 0.01 -0.04 3.22 -0.38 1apaA1 ARG 183 HD3 -1.44 0.10 -0.04 -0.04 3.22 1.79 1apaA1 PHE 184 H 0.04 0.43 -0.23 -0.55 8.34 8.02 1apaA1 PHE 184 HA 0.09 0.06 1.22 -0.75 4.62 5.23 1apaA1 PHE 184 HB2 0.06 0.02 0.17 -0.04 3.15 3.36 1apaA1 PHE 184 HB3 0.15 -0.12 0.08 -0.04 3.06 3.14 1apaA1 PHE 184 HD2 0.03 0.10 -0.04 -0.04 7.28 7.32 1apaA1 PHE 184 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.26 1apaA1 PHE 184 HZ 0.37 -0.02 -0.09 -0.04 7.32 7.54 1apaA1 LYS 185 H 0.16 0.24 -0.19 -0.55 8.42 8.08 1apaA1 LYS 185 HA 0.06 0.09 0.33 -0.75 4.32 4.05 1apaA1 LYS 185 HB2 0.12 0.07 -0.32 -0.04 1.87 1.70 1apaA1 LYS 185 HB3 0.10 0.04 -0.07 -0.04 1.79 1.82 1apaA1 LYS 185 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 1apaA1 LYS 185 HG3 0.03 0.12 -0.07 -0.04 1.46 1.50 1apaA1 LYS 185 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1apaA1 LYS 185 HD3 0.02 -0.12 0.02 -0.04 1.68 1.56 1apaA1 LYS 185 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.83 1apaA1 LYS 185 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1apaA1 TYR 186 H 0.34 0.49 -0.13 -0.55 8.29 8.44 1apaA1 TYR 186 HA 0.06 0.07 0.35 -0.75 4.56 4.28 1apaA1 TYR 186 HB2 0.11 0.04 0.10 -0.04 3.06 3.27 1apaA1 TYR 186 HB3 0.11 0.02 0.03 -0.04 2.98 3.09 1apaA1 TYR 186 HD2 0.00 0.05 -0.16 -0.04 7.15 7.00 1apaA1 TYR 186 HE2 -0.03 -0.08 -0.10 -0.04 6.85 6.60 1apaA1 ILE 187 H 0.24 0.30 -0.20 -0.55 8.25 8.04 1apaA1 ILE 187 HA -0.02 -0.01 0.58 -0.75 4.18 3.97 1apaA1 ILE 187 HB 0.17 0.24 0.04 -0.04 1.89 2.30 1apaA1 ILE 187 HG12 0.10 -0.05 0.01 -0.04 1.49 1.51 1apaA1 ILE 187 HG13 0.19 -0.10 -0.04 -0.04 1.21 1.22 1apaA1 ILE 187 HG23 0.12 -0.02 -0.14 -0.04 0.93 0.85 1apaA1 ILE 187 HD13 0.05 0.02 0.01 -0.04 0.88 0.92 1apaA1 GLU 188 H 0.09 0.57 -0.03 -0.55 8.60 8.68 1apaA1 GLU 188 HA 0.20 -0.02 0.29 -0.75 4.29 4.00 1apaA1 GLU 188 HB2 0.01 0.23 0.10 -0.04 2.09 2.38 1apaA1 GLU 188 HB3 0.03 0.15 0.17 -0.04 1.99 2.29 1apaA1 GLU 188 HG2 0.07 -0.09 -0.28 -0.04 2.34 2.00 1apaA1 GLU 188 HG3 -0.08 -0.05 -0.03 -0.04 2.34 2.14 1apaA1 ASN 189 H -0.00 0.64 -0.19 -0.55 8.53 8.43 1apaA1 ASN 189 HA -0.00 -0.02 0.44 -0.75 4.76 4.41 1apaA1 ASN 189 HB2 -0.09 0.10 0.11 -0.04 2.88 2.96 1apaA1 ASN 189 HB3 -0.08 -0.07 0.01 -0.04 2.79 2.61 1apaA1 ASN 189 HD21 0.01 0.00 -0.03 -0.04 7.03 6.98 1apaA1 ASN 189 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 1apaA1 GLN 190 H -0.18 0.40 -0.37 -0.55 8.47 7.78 1apaA1 GLN 190 HA -0.29 0.01 0.50 -0.75 4.36 3.82 1apaA1 GLN 190 HB2 -0.13 0.19 0.25 -0.04 2.15 2.42 1apaA1 GLN 190 HB3 -0.24 -0.07 -0.01 -0.04 2.02 1.66 1apaA1 GLN 190 HG2 -0.80 0.23 0.08 -0.04 2.40 1.87 1apaA1 GLN 190 HG3 -0.34 -0.15 0.03 -0.04 2.39 1.89 1apaA1 GLN 190 HE21 -0.18 -0.02 -0.01 -0.04 6.97 6.72 1apaA1 GLN 190 HE22 -0.38 0.05 -0.08 -0.04 7.69 7.25 1apaA1 VAL 191 H 0.03 0.61 -0.08 -0.55 8.24 8.25 1apaA1 VAL 191 HA 0.02 0.01 0.32 -0.75 4.13 3.73 1apaA1 VAL 191 HB 0.23 0.18 0.19 -0.04 2.12 2.67 1apaA1 VAL 191 HG13 -0.24 -0.02 -0.15 -0.04 0.97 0.52 1apaA1 VAL 191 HG23 0.22 0.02 -0.02 -0.04 0.95 1.13 1apaA1 LYS 192 H 0.13 0.68 -0.03 -0.55 8.42 8.65 1apaA1 LYS 192 HA 0.25 -0.07 0.26 -0.75 4.32 4.01 1apaA1 LYS 192 HB2 0.04 0.08 0.11 -0.04 1.87 2.06 1apaA1 LYS 192 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.68 1apaA1 LYS 192 HG2 0.22 -0.12 0.03 -0.04 1.46 1.56 1apaA1 LYS 192 HG3 0.31 0.20 0.03 -0.04 1.46 1.96 1apaA1 LYS 192 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 1apaA1 LYS 192 HD3 0.07 -0.01 -0.04 -0.04 1.68 1.66 1apaA1 LYS 192 HE2 0.04 0.05 -0.15 -0.04 2.99 2.89 1apaA1 LYS 192 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1apaA1 THR 193 H -0.08 0.53 -0.40 -0.55 8.28 7.78 1apaA1 THR 193 HA -0.05 -0.02 0.55 -0.75 4.39 4.11 1apaA1 THR 193 HB -0.18 0.15 0.29 -0.04 4.32 4.53 1apaA1 THR 193 HG23 -0.15 -0.04 -0.08 -0.04 1.22 0.92 1apaA1 ASN 194 H -0.22 0.62 -0.19 -0.55 8.53 8.19 1apaA1 ASN 194 HA -0.09 0.10 0.75 -0.75 4.76 4.76 1apaA1 ASN 194 HB2 -0.79 0.09 0.10 -0.04 2.88 2.23 1apaA1 ASN 194 HB3 -0.15 -0.02 0.07 -0.04 2.79 2.65 1apaA1 ASN 194 HD21 -0.41 -0.10 -0.04 -0.04 7.03 6.44 1apaA1 ASN 194 HD22 -1.13 0.17 -0.01 -0.04 7.74 6.73 1apaA1 PHE 195 H 0.13 0.34 -0.44 -0.55 8.34 7.81 1apaA1 PHE 195 HA -0.05 0.03 0.20 -0.75 4.62 4.05 1apaA1 PHE 195 HB2 -0.04 0.27 0.14 -0.04 3.15 3.48 1apaA1 PHE 195 HB3 -0.02 -0.04 -0.06 -0.04 3.06 2.89 1apaA1 PHE 195 HD2 -0.06 0.06 -0.21 -0.04 7.28 7.02 1apaA1 PHE 195 HE2 -0.20 0.05 -0.28 -0.04 7.38 6.91 1apaA1 PHE 195 HZ 0.20 -0.01 -0.15 -0.04 7.32 7.33 1apaA1 ASN 196 H 0.10 0.15 -0.18 -0.55 8.53 8.06 1apaA1 ASN 196 HA 0.03 0.13 0.78 -0.75 4.76 4.95 1apaA1 ASN 196 HB2 0.04 0.03 0.09 -0.04 2.88 2.99 1apaA1 ASN 196 HB3 0.03 -0.00 0.20 -0.04 2.79 2.98 1apaA1 ASN 196 HD21 0.14 -0.03 -0.03 -0.04 7.03 7.07 1apaA1 ASN 196 HD22 0.09 0.04 0.01 -0.04 7.74 7.84 1apaA1 ARG 197 H -0.01 0.59 -0.45 -0.55 8.46 8.05 1apaA1 ARG 197 HA -0.01 0.02 0.61 -0.75 4.34 4.20 1apaA1 ARG 197 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 1apaA1 ARG 197 HB3 0.01 0.06 -0.17 -0.04 1.80 1.66 1apaA1 ARG 197 HG2 -0.00 -0.12 -0.17 -0.04 1.67 1.34 1apaA1 ARG 197 HG3 0.03 0.06 -0.19 -0.04 1.67 1.52 1apaA1 ARG 197 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1apaA1 ARG 197 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1apaA1 ALA 198 H -0.02 0.09 0.19 -0.55 8.40 8.12 1apaA1 ALA 198 HA -0.06 0.23 0.84 -0.75 4.34 4.60 1apaA1 ALA 198 HB3 -0.12 -0.03 0.07 -0.04 1.41 1.30 1apaA1 PHE 199 H -0.33 0.52 0.39 -0.55 8.34 8.36 1apaA1 PHE 199 HA -0.16 0.13 0.75 -0.75 4.62 4.59 1apaA1 PHE 199 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.12 1apaA1 PHE 199 HB3 -0.06 0.09 -0.29 -0.04 3.06 2.76 1apaA1 PHE 199 HD2 -0.05 0.21 -0.21 -0.04 7.28 7.19 1apaA1 PHE 199 HE2 -0.06 -0.07 -0.17 -0.04 7.38 7.04 1apaA1 PHE 199 HZ -0.04 -0.04 -0.21 -0.04 7.32 6.99 1apaA1 TYR 200 H 0.26 0.15 0.13 -0.55 8.29 8.28 1apaA1 TYR 200 HA -0.14 0.24 0.84 -0.75 4.56 4.75 1apaA1 TYR 200 HB2 0.04 -0.12 0.06 -0.04 3.06 3.00 1apaA1 TYR 200 HB3 -0.01 0.27 -0.00 -0.04 2.98 3.19 1apaA1 TYR 200 HD2 -0.02 0.06 -0.19 -0.04 7.15 6.96 1apaA1 TYR 200 HE2 -0.02 0.13 -0.17 -0.04 6.85 6.75 1apaA1 PRO 201 HA 0.19 -0.04 0.43 -0.51 4.44 4.51 1apaA1 PRO 201 HB2 0.02 -0.06 -0.03 -0.04 2.28 2.17 1apaA1 PRO 201 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1apaA1 PRO 201 HG2 0.02 -0.07 0.07 -0.04 2.03 2.01 1apaA1 PRO 201 HG3 -0.04 0.09 -0.04 -0.04 2.03 2.00 1apaA1 PRO 201 HD2 0.12 0.23 0.19 -0.04 3.68 4.17 1apaA1 PRO 201 HD3 -0.09 0.19 0.19 -0.04 3.65 3.90 1apaA1 ASN 202 H 0.16 0.03 0.23 -0.55 8.53 8.40 1apaA1 ASN 202 HA 0.08 0.25 0.68 -0.75 4.76 5.02 1apaA1 ASN 202 HB2 0.07 0.04 0.20 -0.04 2.88 3.15 1apaA1 ASN 202 HB3 0.10 0.14 0.14 -0.04 2.79 3.14 1apaA1 ASN 202 HD21 0.26 0.02 0.02 -0.04 7.03 7.29 1apaA1 ASN 202 HD22 0.08 0.11 0.05 -0.04 7.74 7.94 1apaA1 ALA 203 H 0.04 0.30 0.21 -0.55 8.40 8.41 1apaA1 ALA 203 HA 0.02 0.04 0.30 -0.75 4.34 3.94 1apaA1 ALA 203 HB3 0.02 0.12 0.16 -0.04 1.41 1.66 1apaA1 LYS 204 H 0.06 0.03 -0.45 -0.55 8.42 7.50 1apaA1 LYS 204 HA 0.00 0.19 0.54 -0.75 4.32 4.30 1apaA1 LYS 204 HB2 -0.08 -0.10 -0.47 -0.04 1.87 1.18 1apaA1 LYS 204 HB3 -0.05 -0.04 -0.10 -0.04 1.79 1.56 1apaA1 LYS 204 HG2 -0.38 -0.03 -0.22 -0.04 1.46 0.79 1apaA1 LYS 204 HG3 -0.05 0.18 0.01 -0.04 1.46 1.56 1apaA1 LYS 204 HD2 -0.47 -0.15 -0.02 -0.04 1.69 1.02 1apaA1 LYS 204 HD3 -1.46 -0.00 -0.08 -0.04 1.68 0.09 1apaA1 LYS 204 HE2 -0.41 -0.01 -0.06 -0.04 2.99 2.48 1apaA1 LYS 204 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 1apaA1 VAL 205 H 0.16 0.15 -0.12 -0.55 8.24 7.89 1apaA1 VAL 205 HA 0.12 0.09 0.45 -0.75 4.13 4.04 1apaA1 VAL 205 HB 0.13 0.03 0.09 -0.04 2.12 2.32 1apaA1 VAL 205 HG13 0.22 0.01 0.09 -0.04 0.97 1.25 1apaA1 VAL 205 HG23 0.05 0.03 -0.10 -0.04 0.95 0.88 1apaA1 LEU 206 H 0.02 0.41 -0.35 -0.55 8.37 7.90 1apaA1 LEU 206 HA -0.06 0.03 0.23 -0.75 4.35 3.79 1apaA1 LEU 206 HB2 -0.01 0.12 -0.04 -0.04 1.64 1.68 1apaA1 LEU 206 HB3 -0.04 -0.04 -0.08 -0.04 1.64 1.44 1apaA1 LEU 206 HG -0.00 0.13 -0.22 -0.04 1.64 1.51 1apaA1 LEU 206 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 1apaA1 LEU 206 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 1apaA1 ASN 207 H -0.01 0.36 -0.22 -0.55 8.53 8.12 1apaA1 ASN 207 HA -0.00 0.05 0.51 -0.75 4.76 4.56 1apaA1 ASN 207 HB2 0.02 0.10 0.15 -0.04 2.88 3.10 1apaA1 ASN 207 HB3 0.01 0.08 0.12 -0.04 2.79 2.95 1apaA1 ASN 207 HD21 0.01 0.05 0.05 -0.04 7.03 7.10 1apaA1 ASN 207 HD22 0.01 0.01 0.07 -0.04 7.74 7.79 1apaA1 LEU 208 H -0.12 0.57 -0.24 -0.55 8.37 8.04 1apaA1 LEU 208 HA -0.19 0.04 0.49 -0.75 4.35 3.94 1apaA1 LEU 208 HB2 -0.38 0.13 0.18 -0.04 1.64 1.53 1apaA1 LEU 208 HB3 -1.60 0.01 -0.04 -0.04 1.64 -0.03 1apaA1 LEU 208 HG -0.49 0.01 -0.04 -0.04 1.64 1.09 1apaA1 LEU 208 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1apaA1 LEU 208 HD23 -0.21 0.04 -0.10 -0.04 0.89 0.59 1apaA1 GLU 209 H -0.16 0.56 -0.04 -0.55 8.60 8.42 1apaA1 GLU 209 HA 0.12 0.03 0.33 -0.75 4.29 4.02 1apaA1 GLU 209 HB2 -0.02 0.08 0.12 -0.04 2.09 2.24 1apaA1 GLU 209 HB3 0.12 -0.07 0.06 -0.04 1.99 2.07 1apaA1 GLU 209 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 1apaA1 GLU 209 HG3 -0.07 0.55 0.20 -0.04 2.34 2.99 1apaA1 GLU 210 H 0.03 0.39 -0.40 -0.55 8.60 8.07 1apaA1 GLU 210 HA 0.16 0.02 0.45 -0.75 4.29 4.16 1apaA1 GLU 210 HB2 0.03 0.26 0.19 -0.04 2.09 2.52 1apaA1 GLU 210 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1apaA1 GLU 210 HG2 0.06 -0.02 0.06 -0.04 2.34 2.40 1apaA1 GLU 210 HG3 0.12 -0.04 0.10 -0.04 2.34 2.48 1apaA1 SER 211 H 0.10 0.42 -0.37 -0.55 8.46 8.07 1apaA1 SER 211 HA 0.11 0.07 0.78 -0.75 4.49 4.69 1apaA1 SER 211 HB2 0.07 0.04 0.14 -0.04 3.95 4.16 1apaA1 SER 211 HB3 0.05 -0.15 0.18 -0.04 3.93 3.97 1apaA1 TRP 212 H 0.43 0.39 -0.21 -0.55 7.97 8.03 1apaA1 TRP 212 HA 0.32 0.05 0.32 -0.75 4.62 4.55 1apaA1 TRP 212 HB2 0.37 0.11 0.13 -0.04 3.23 3.80 1apaA1 TRP 212 HB3 0.14 -0.02 0.11 -0.04 3.23 3.41 1apaA1 TRP 212 HD1 -0.22 -0.05 0.07 -0.04 7.22 6.98 1apaA1 TRP 212 HE1 -0.28 0.60 0.26 -0.04 10.20 10.73 1apaA1 TRP 212 HE3 0.04 -0.06 -0.00 -0.04 7.59 7.53 1apaA1 TRP 212 HZ2 -0.09 0.12 -0.39 -0.04 7.44 7.04 1apaA1 TRP 212 HZ3 0.03 -0.03 0.07 -0.04 7.13 7.16 1apaA1 TRP 212 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.16 1apaA1 GLY 213 H 0.18 0.16 -0.11 -0.55 8.43 8.11 1apaA1 GLY 213 HA2 -0.33 0.12 0.41 -0.51 4.01 3.70 1apaA1 GLY 213 HA3 -0.05 0.05 0.31 -0.51 4.01 3.82 1apaA1 LYS 214 H 0.03 0.15 -0.12 -0.55 8.42 7.92 1apaA1 LYS 214 HA -0.05 0.06 0.45 -0.75 4.32 4.03 1apaA1 LYS 214 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 1apaA1 LYS 214 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.84 1apaA1 LYS 214 HG2 0.04 0.13 0.18 -0.04 1.46 1.76 1apaA1 LYS 214 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 1apaA1 LYS 214 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1apaA1 LYS 214 HD3 0.02 0.00 0.07 -0.04 1.68 1.73 1apaA1 LYS 214 HE2 -0.00 0.01 0.05 -0.04 2.99 3.00 1apaA1 LYS 214 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1apaA1 ILE 215 H 0.03 0.59 -0.09 -0.55 8.25 8.24 1apaA1 ILE 215 HA -0.03 -0.01 0.32 -0.75 4.18 3.71 1apaA1 ILE 215 HB 0.17 0.13 0.07 -0.04 1.89 2.23 1apaA1 ILE 215 HG12 -0.00 -0.07 -0.02 -0.04 1.49 1.36 1apaA1 ILE 215 HG13 0.05 0.03 0.04 -0.04 1.21 1.28 1apaA1 ILE 215 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.82 1apaA1 ILE 215 HD13 0.22 -0.01 -0.10 -0.04 0.88 0.95 1apaA1 SER 216 H -0.15 0.39 -0.30 -0.55 8.46 7.85 1apaA1 SER 216 HA -0.11 0.05 0.38 -0.75 4.49 4.07 1apaA1 SER 216 HB2 -0.39 0.09 0.07 -0.04 3.95 3.68 1apaA1 SER 216 HB3 -0.33 0.08 0.04 -0.04 3.93 3.69 1apaA1 THR 217 H -0.12 0.39 -0.19 -0.55 8.28 7.82 1apaA1 THR 217 HA -0.10 0.08 0.48 -0.75 4.39 4.09 1apaA1 THR 217 HB -0.07 0.03 0.17 -0.04 4.32 4.41 1apaA1 THR 217 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.07 1apaA1 ALA 218 H -0.06 0.60 -0.01 -0.55 8.40 8.39 1apaA1 ALA 218 HA -0.04 -0.04 0.25 -0.75 4.34 3.76 1apaA1 ALA 218 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 1apaA1 ILE 219 H -0.04 0.57 -0.18 -0.55 8.25 8.06 1apaA1 ILE 219 HA -0.12 -0.07 0.41 -0.75 4.18 3.64 1apaA1 ILE 219 HB -0.02 0.14 0.06 -0.04 1.89 2.03 1apaA1 ILE 219 HG12 -0.10 -0.14 -0.00 -0.04 1.49 1.21 1apaA1 ILE 219 HG13 -0.05 0.03 0.02 -0.04 1.21 1.16 1apaA1 ILE 219 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 1apaA1 ILE 219 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 1apaA1 HIS 220 H 0.07 0.35 -0.44 -0.55 8.41 7.84 1apaA1 HIS 220 HA 0.02 0.00 0.47 -0.75 4.63 4.36 1apaA1 HIS 220 HB2 -0.09 0.12 0.11 -0.04 3.26 3.37 1apaA1 HIS 220 HB3 -0.08 0.07 0.18 -0.04 3.20 3.33 1apaA1 HIS 220 HD2 -0.06 -0.05 -0.30 -0.04 6.97 6.51 1apaA1 HIS 220 HE1 -0.11 0.32 -0.32 -0.04 7.75 7.59 1apaA1 ASN 221 H 0.06 0.52 -0.10 -0.55 8.53 8.45 1apaA1 ASN 221 HA 0.03 0.13 0.57 -0.75 4.76 4.73 1apaA1 ASN 221 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.80 1apaA1 ASN 221 HB3 0.01 -0.09 0.06 -0.04 2.79 2.73 1apaA1 ASN 221 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 1apaA1 ASN 221 HD22 0.17 0.06 -0.14 -0.04 7.74 7.79 1apaA1 ALA 222 H -0.04 0.25 -0.33 -0.55 8.40 7.74 1apaA1 ALA 222 HA -0.05 -0.03 0.37 -0.75 4.34 3.88 1apaA1 ALA 222 HB3 -0.24 -0.02 -0.20 -0.04 1.41 0.92 1apaA1 LYS 223 H -0.01 0.47 0.24 -0.55 8.42 8.56 1apaA1 LYS 223 HA 0.05 0.15 0.86 -0.75 4.32 4.62 1apaA1 LYS 223 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 1apaA1 LYS 223 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 1apaA1 LYS 223 HG2 -0.00 0.10 0.04 -0.04 1.46 1.55 1apaA1 LYS 223 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 1apaA1 LYS 223 HD2 0.01 -0.09 0.05 -0.04 1.69 1.61 1apaA1 LYS 223 HD3 0.01 0.13 -0.09 -0.04 1.68 1.69 1apaA1 LYS 223 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1apaA1 LYS 223 HE3 0.00 0.10 0.01 -0.04 2.99 3.07 1apaA1 ASN 224 H 0.08 0.19 0.15 -0.55 8.53 8.40 1apaA1 ASN 224 HA 0.08 0.02 0.38 -0.75 4.76 4.49 1apaA1 ASN 224 HB2 0.03 0.11 -0.33 -0.04 2.88 2.64 1apaA1 ASN 224 HB3 0.03 0.01 0.18 -0.04 2.79 2.97 1apaA1 ASN 224 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 1apaA1 ASN 224 HD22 0.02 0.00 0.11 -0.04 7.74 7.83 1apaA1 GLY 225 H 0.20 0.10 -0.76 -0.55 8.43 7.42 1apaA1 GLY 225 HA2 -0.19 -0.02 0.22 -0.51 4.01 3.50 1apaA1 GLY 225 HA3 0.06 0.10 0.38 -0.51 4.01 4.05 1apaA1 ALA 226 H -0.02 0.92 -0.18 -0.55 8.40 8.58 1apaA1 ALA 226 HA -0.06 0.05 0.98 -0.75 4.34 4.56 1apaA1 ALA 226 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 1apaA1 LEU 227 H -0.08 0.36 0.16 -0.55 8.37 8.26 1apaA1 LEU 227 HA -0.08 0.05 0.37 -0.75 4.35 3.94 1apaA1 LEU 227 HB2 -0.08 0.08 -0.19 -0.04 1.64 1.40 1apaA1 LEU 227 HB3 -0.07 -0.03 -0.38 -0.04 1.64 1.12 1apaA1 LEU 227 HG -0.09 0.02 -0.15 -0.04 1.64 1.39 1apaA1 LEU 227 HD13 -0.13 -0.04 -0.35 -0.04 0.93 0.38 1apaA1 LEU 227 HD23 -0.12 0.02 -0.26 -0.04 0.89 0.49 1apaA1 THR 228 H -0.04 0.17 0.10 -0.55 8.28 7.96 1apaA1 THR 228 HA -0.03 0.11 0.41 -0.75 4.39 4.13 1apaA1 THR 228 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 1apaA1 THR 228 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 1apaA1 SER 229 H -0.05 0.02 -0.47 -0.55 8.46 7.42 1apaA1 SER 229 HA -0.03 0.14 0.54 -0.75 4.49 4.38 1apaA1 SER 229 HB2 -0.03 0.06 -0.15 -0.04 3.95 3.79 1apaA1 SER 229 HB3 -0.04 -0.09 -0.00 -0.04 3.93 3.76 1apaA1 PRO 230 HA -0.08 0.16 0.51 -0.51 4.44 4.52 1apaA1 PRO 230 HB2 -0.05 -0.02 -0.07 -0.04 2.28 2.10 1apaA1 PRO 230 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.88 1apaA1 PRO 230 HG2 -0.03 0.01 0.03 -0.04 2.03 2.01 1apaA1 PRO 230 HG3 -0.04 0.03 0.07 -0.04 2.03 2.06 1apaA1 PRO 230 HD2 -0.03 0.09 0.15 -0.04 3.68 3.84 1apaA1 PRO 230 HD3 -0.04 0.21 0.03 -0.04 3.65 3.82 1apaA1 LEU 231 H -0.15 0.46 0.34 -0.55 8.37 8.48 1apaA1 LEU 231 HA -0.09 0.16 0.88 -0.75 4.35 4.55 1apaA1 LEU 231 HB2 -0.14 0.06 -0.01 -0.04 1.64 1.50 1apaA1 LEU 231 HB3 -0.24 -0.11 0.07 -0.04 1.64 1.32 1apaA1 LEU 231 HG -0.11 0.03 -0.07 -0.04 1.64 1.45 1apaA1 LEU 231 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1apaA1 LEU 231 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 1apaA1 GLU 232 H -0.08 0.21 0.12 -0.55 8.60 8.30 1apaA1 GLU 232 HA -0.11 0.21 0.98 -0.75 4.29 4.62 1apaA1 GLU 232 HB2 -0.03 0.01 0.08 -0.04 2.09 2.12 1apaA1 GLU 232 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1apaA1 GLU 232 HG2 -0.05 -0.08 -0.09 -0.04 2.34 2.08 1apaA1 GLU 232 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1apaA1 LEU 233 H -0.12 0.85 0.39 -0.55 8.37 8.93 1apaA1 LEU 233 HA -0.03 0.11 0.69 -0.75 4.35 4.38 1apaA1 LEU 233 HB2 -0.47 0.07 -0.01 -0.04 1.64 1.19 1apaA1 LEU 233 HB3 0.06 0.07 0.01 -0.04 1.64 1.74 1apaA1 LEU 233 HG -0.11 -0.00 -0.05 -0.04 1.64 1.45 1apaA1 LEU 233 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.57 1apaA1 LEU 233 HD23 -0.53 -0.01 -0.11 -0.04 0.89 0.21 1apaA1 LYS 234 H 0.10 0.13 0.12 -0.55 8.42 8.22 1apaA1 LYS 234 HA 0.12 0.28 0.71 -0.75 4.32 4.68 1apaA1 LYS 234 HB2 0.05 -0.07 0.05 -0.04 1.87 1.86 1apaA1 LYS 234 HB3 0.05 0.06 -0.11 -0.04 1.79 1.75 1apaA1 LYS 234 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 1apaA1 LYS 234 HG3 0.04 0.17 -0.13 -0.04 1.46 1.49 1apaA1 LYS 234 HD2 0.04 0.03 -0.60 -0.04 1.69 1.13 1apaA1 LYS 234 HD3 0.03 -0.07 -0.16 -0.04 1.68 1.44 1apaA1 LYS 234 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1apaA1 LYS 234 HE3 0.02 0.02 -0.10 -0.04 2.99 2.89 1apaA1 ASN 235 H 0.07 0.54 -0.07 -0.55 8.53 8.52 1apaA1 ASN 235 HA -0.04 0.30 0.95 -0.75 4.76 5.22 1apaA1 ASN 235 HB2 -0.34 -0.15 0.13 -0.04 2.88 2.47 1apaA1 ASN 235 HB3 -0.24 0.10 -0.13 -0.04 2.79 2.48 1apaA1 ASN 235 HD21 -0.04 -0.03 -0.09 -0.04 7.03 6.83 1apaA1 ASN 235 HD22 -0.07 0.04 -0.13 -0.04 7.74 7.54 1apaA1 ALA 236 H -0.15 0.22 0.05 -0.55 8.40 7.97 1apaA1 ALA 236 HA 0.02 -0.11 0.37 -0.75 4.34 3.87 1apaA1 ALA 236 HB3 -0.01 0.03 0.16 -0.04 1.41 1.55 1apaA1 ASN 237 H -0.03 0.12 -0.09 -0.55 8.53 7.98 1apaA1 ASN 237 HA -0.00 0.10 0.23 -0.75 4.76 4.34 1apaA1 ASN 237 HB2 -0.01 0.06 0.18 -0.04 2.88 3.07 1apaA1 ASN 237 HB3 -0.01 0.03 0.10 -0.04 2.79 2.86 1apaA1 ASN 237 HD21 -0.05 0.04 -0.01 -0.04 7.03 6.97 1apaA1 ASN 237 HD22 -0.03 0.05 0.02 -0.04 7.74 7.74 1apaA1 GLY 238 H 0.00 0.58 -0.71 -0.55 8.43 7.75 1apaA1 GLY 238 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1apaA1 GLY 238 HA3 0.01 0.14 0.39 -0.51 4.01 4.04 1apaA1 SER 239 H 0.01 0.02 -0.36 -0.55 8.46 7.58 1apaA1 SER 239 HA 0.02 0.09 0.42 -0.75 4.49 4.27 1apaA1 SER 239 HB2 0.02 0.07 -0.04 -0.04 3.95 3.96 1apaA1 SER 239 HB3 0.02 0.01 0.10 -0.04 3.93 4.01 1apaA1 LYS 240 H 0.04 0.05 0.15 -0.55 8.42 8.11 1apaA1 LYS 240 HA 0.08 0.17 0.43 -0.75 4.32 4.24 1apaA1 LYS 240 HB2 0.05 -0.00 -0.02 -0.04 1.87 1.86 1apaA1 LYS 240 HB3 0.04 0.02 0.09 -0.04 1.79 1.89 1apaA1 LYS 240 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 1apaA1 LYS 240 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.41 1apaA1 LYS 240 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.63 1apaA1 LYS 240 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 1apaA1 LYS 240 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 1apaA1 LYS 240 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1apaA1 TRP 241 H 0.15 0.49 0.20 -0.55 7.97 8.26 1apaA1 TRP 241 HA -0.02 0.07 0.63 -0.75 4.62 4.54 1apaA1 TRP 241 HB2 -0.03 -0.01 -0.34 -0.04 3.23 2.80 1apaA1 TRP 241 HB3 -0.04 -0.01 -0.41 -0.04 3.23 2.73 1apaA1 TRP 241 HD1 -0.02 -0.01 -0.08 -0.04 7.22 7.07 1apaA1 TRP 241 HE1 -0.02 0.02 -0.12 -0.04 10.20 10.04 1apaA1 TRP 241 HE3 -0.09 0.15 -0.22 -0.04 7.59 7.39 1apaA1 TRP 241 HZ2 -0.02 0.24 -0.09 -0.04 7.44 7.52 1apaA1 TRP 241 HZ3 -0.15 -0.01 -0.05 -0.04 7.13 6.87 1apaA1 TRP 241 HH2 -0.06 0.03 -0.01 -0.04 7.19 7.12 1apaA1 ILE 242 H 0.18 0.17 0.06 -0.55 8.25 8.10 1apaA1 ILE 242 HA -0.18 0.44 1.06 -0.75 4.18 4.74 1apaA1 ILE 242 HB 0.01 -0.03 0.09 -0.04 1.89 1.93 1apaA1 ILE 242 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1apaA1 ILE 242 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.01 1apaA1 ILE 242 HG23 -0.06 -0.00 -0.20 -0.04 0.93 0.63 1apaA1 ILE 242 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 1apaA1 VAL 243 H -0.37 0.57 0.30 -0.55 8.24 8.19 1apaA1 VAL 243 HA -0.15 0.11 0.87 -0.75 4.13 4.21 1apaA1 VAL 243 HB -0.40 0.04 -0.02 -0.04 2.12 1.70 1apaA1 VAL 243 HG13 -0.85 0.02 -0.04 -0.04 0.97 0.06 1apaA1 VAL 243 HG23 -0.19 -0.01 -0.13 -0.04 0.95 0.59 1apaA1 LEU 244 H -0.05 0.14 0.17 -0.55 8.37 8.08 1apaA1 LEU 244 HA -0.07 0.17 0.84 -0.75 4.35 4.53 1apaA1 LEU 244 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.56 1apaA1 LEU 244 HB3 -0.03 0.06 0.08 -0.04 1.64 1.71 1apaA1 LEU 244 HG -0.03 -0.07 -0.31 -0.04 1.64 1.18 1apaA1 LEU 244 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1apaA1 LEU 244 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.78 1apaA1 ARG 245 H -0.05 0.05 0.16 -0.55 8.46 8.06 1apaA1 ARG 245 HA -0.08 0.21 1.01 -0.75 4.34 4.72 1apaA1 ARG 245 HB2 -0.01 -0.06 0.03 -0.04 1.90 1.82 1apaA1 ARG 245 HB3 -0.03 -0.15 -0.06 -0.04 1.80 1.52 1apaA1 ARG 245 HG2 -0.03 0.19 0.05 -0.04 1.67 1.84 1apaA1 ARG 245 HG3 -0.03 0.11 -0.07 -0.04 1.67 1.63 1apaA1 ARG 245 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.07 1apaA1 ARG 245 HD3 0.00 0.03 -0.02 -0.04 3.22 3.18 1apaA1 VAL 246 H -0.17 0.63 0.25 -0.55 8.24 8.40 1apaA1 VAL 246 HA -0.12 0.06 0.26 -0.75 4.13 3.58 1apaA1 VAL 246 HB -0.24 0.08 0.11 -0.04 2.12 2.02 1apaA1 VAL 246 HG13 -0.55 0.05 -0.06 -0.04 0.97 0.37 1apaA1 VAL 246 HG23 -0.39 0.03 0.05 -0.04 0.95 0.60 1apaA1 ASP 247 H -0.03 0.14 -0.11 -0.55 8.40 7.85 1apaA1 ASP 247 HA 0.03 0.14 0.32 -0.75 4.63 4.37 1apaA1 ASP 247 HB2 0.04 0.05 0.13 -0.04 2.71 2.89 1apaA1 ASP 247 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 1apaA1 ASP 248 H 0.02 0.34 -0.51 -0.55 8.40 7.69 1apaA1 ASP 248 HA 0.13 0.11 0.55 -0.75 4.63 4.67 1apaA1 ASP 248 HB2 0.02 0.10 0.15 -0.04 2.71 2.95 1apaA1 ASP 248 HB3 0.23 0.02 0.05 -0.04 2.70 2.96 1apaA1 ILE 249 H 0.04 0.28 -0.02 -0.55 8.25 8.01 1apaA1 ILE 249 HA 0.29 0.14 0.79 -0.75 4.18 4.64 1apaA1 ILE 249 HB -0.12 -0.07 -0.01 -0.04 1.89 1.65 1apaA1 ILE 249 HG12 -0.00 0.00 -0.05 -0.04 1.49 1.40 1apaA1 ILE 249 HG13 0.14 -0.01 -0.08 -0.04 1.21 1.22 1apaA1 ILE 249 HG23 -0.01 0.04 -0.02 -0.04 0.93 0.90 1apaA1 ILE 249 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.88 1apaA1 GLU 250 H 0.06 0.53 0.16 -0.55 8.60 8.81 1apaA1 GLU 250 HA 0.09 0.02 0.32 -0.75 4.29 3.97 1apaA1 GLU 250 HB2 0.05 0.05 0.02 -0.04 2.09 2.17 1apaA1 GLU 250 HB3 0.07 0.01 0.08 -0.04 1.99 2.10 1apaA1 GLU 250 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 1apaA1 GLU 250 HG3 0.08 0.03 0.00 -0.04 2.34 2.41 1apaA1 PRO 251 HA 0.09 0.14 0.37 -0.51 4.44 4.52 1apaA1 PRO 251 HB2 0.09 -0.03 -0.05 -0.04 2.28 2.25 1apaA1 PRO 251 HB3 0.07 0.00 0.05 -0.04 2.02 2.10 1apaA1 PRO 251 HG2 0.12 0.04 -0.12 -0.04 2.03 2.03 1apaA1 PRO 251 HG3 0.08 0.02 -0.02 -0.04 2.03 2.07 1apaA1 PRO 251 HD2 0.11 0.04 -0.48 -0.04 3.68 3.31 1apaA1 PRO 251 HD3 0.08 0.10 -0.01 -0.04 3.65 3.77 1apaA1 ASP 252 H 0.18 0.63 -0.30 -0.55 8.40 8.36 1apaA1 ASP 252 HA 0.24 0.03 0.66 -0.75 4.63 4.81 1apaA1 ASP 252 HB2 0.27 0.24 0.07 -0.04 2.71 3.25 1apaA1 ASP 252 HB3 0.28 -0.15 0.01 -0.04 2.70 2.80 1apaA1 VAL 253 H 0.18 0.42 -0.04 -0.55 8.24 8.25 1apaA1 VAL 253 HA 0.17 0.06 0.94 -0.75 4.13 4.55 1apaA1 VAL 253 HB 0.12 0.08 0.04 -0.04 2.12 2.32 1apaA1 VAL 253 HG13 0.04 0.03 -0.23 -0.04 0.97 0.77 1apaA1 VAL 253 HG23 0.25 -0.01 -0.11 -0.04 0.95 1.03 1apaA1 GLY 254 H -0.04 0.64 0.27 -0.55 8.43 8.75 1apaA1 GLY 254 HA2 0.09 0.15 0.84 -0.51 4.01 4.59 1apaA1 GLY 254 HA3 0.07 0.05 0.16 -0.51 4.01 3.78 1apaA1 LEU 255 H -0.00 0.31 0.21 -0.55 8.37 8.34 1apaA1 LEU 255 HA 0.06 0.32 0.74 -0.75 4.35 4.72 1apaA1 LEU 255 HB2 -0.00 -0.09 0.02 -0.04 1.64 1.52 1apaA1 LEU 255 HB3 0.09 0.00 -0.16 -0.04 1.64 1.54 1apaA1 LEU 255 HG -0.02 0.06 -0.45 -0.04 1.64 1.19 1apaA1 LEU 255 HD13 -0.11 -0.01 -0.23 -0.04 0.93 0.53 1apaA1 LEU 255 HD23 -0.30 0.03 -0.14 -0.04 0.89 0.44 1apaA1 LEU 256 H 0.08 0.62 0.27 -0.55 8.37 8.79 1apaA1 LEU 256 HA 0.03 -0.01 0.71 -0.75 4.35 4.33 1apaA1 LEU 256 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 1apaA1 LEU 256 HB3 -0.07 0.05 0.02 -0.04 1.64 1.60 1apaA1 LEU 256 HG 0.06 0.09 -0.16 -0.04 1.64 1.59 1apaA1 LEU 256 HD13 0.05 0.01 -0.12 -0.04 0.93 0.84 1apaA1 LEU 256 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 1apaA1 LYS 257 H -0.79 0.04 0.17 -0.55 8.42 7.28 1apaA1 LYS 257 HA -0.60 0.10 0.36 -0.75 4.32 3.43 1apaA1 LYS 257 HB2 -1.94 0.00 0.08 -0.04 1.87 -0.03 1apaA1 LYS 257 HB3 -0.66 -0.01 -0.14 -0.04 1.79 0.94 1apaA1 LYS 257 HG2 -0.34 0.03 0.08 -0.04 1.46 1.19 1apaA1 LYS 257 HG3 -1.08 0.04 0.08 -0.04 1.46 0.47 1apaA1 LYS 257 HD2 -0.68 -0.07 -0.08 -0.04 1.69 0.82 1apaA1 LYS 257 HD3 -0.32 0.02 -0.02 -0.04 1.68 1.32 1apaA1 LYS 257 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1apaA1 LYS 257 HE3 0.11 0.04 0.03 -0.04 2.99 3.13 1apaA1 TYR 258 H -0.02 0.14 0.15 -0.55 8.29 8.01 1apaA1 TYR 258 HA -0.10 0.20 0.64 -0.75 4.56 4.55 1apaA1 TYR 258 HB2 -0.03 0.28 -0.13 -0.04 3.06 3.14 1apaA1 TYR 258 HB3 -0.05 -0.10 0.08 -0.04 2.98 2.87 1apaA1 TYR 258 HD2 -0.04 0.18 -0.10 -0.04 7.15 7.15 1apaA1 TYR 258 HE2 -0.03 -0.05 -0.06 -0.04 6.85 6.67 1apaA1 VAL 259 H -0.58 0.39 0.10 -0.55 8.24 7.61 1apaA1 VAL 259 HA -0.45 0.03 0.72 -0.75 4.13 3.67 1apaA1 VAL 259 HB -0.38 -0.05 -0.01 -0.04 2.12 1.64 1apaA1 VAL 259 HG13 -0.30 0.02 -0.30 -0.04 0.97 0.35 1apaA1 VAL 259 HG23 -1.13 0.01 -0.14 -0.04 0.95 -0.35 1apaA1 ASN 260 H -0.42 0.08 0.08 -0.55 8.53 7.73 1apaA1 ASN 260 HA -0.39 0.10 0.69 -0.75 4.76 4.41 1apaA1 ASN 260 HB2 0.03 -0.03 0.08 -0.04 2.88 2.92 1apaA1 ASN 260 HB3 -0.09 -0.02 0.10 -0.04 2.79 2.73 1apaA1 ASN 260 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 1apaA1 ASN 260 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.61 1apaA1 GLY 261 H -0.01 0.11 0.17 -0.55 8.43 8.16 1apaA1 GLY 261 HA2 0.04 -0.07 0.36 -0.51 4.01 3.83 1apaA1 GLY 261 HA3 0.12 0.25 0.76 -0.51 4.01 4.63 1apaA1 THR 262 H 0.04 0.08 0.16 -0.55 8.28 8.02 1apaA1 THR 262 HA -0.02 0.11 0.63 -0.75 4.39 4.35 1apaA1 THR 262 HB -0.01 -0.05 0.17 -0.04 4.32 4.38 1apaA1 THR 262 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.07 1apaA1 CYS 263 H -0.14 0.22 0.27 -0.55 8.50 8.30 1apaA1 CYS 263 HA -0.24 0.24 0.62 -0.75 4.58 4.44 1apaA1 CYS 263 HB2 -0.18 -0.01 0.23 -0.04 2.97 2.97 1apaA1 CYS 263 HB3 -0.91 0.14 0.07 -0.04 2.97 2.23 1apaA1 GLN 264 H -0.09 0.31 0.14 -0.55 8.47 8.28 1apaA1 GLN 264 HA -0.18 0.05 0.58 -0.75 4.36 4.05 1apaA1 GLN 264 HB2 -0.21 0.16 0.20 -0.04 2.15 2.27 1apaA1 GLN 264 HB3 -0.96 -0.11 0.13 -0.04 2.02 1.04 1apaA1 GLN 264 HG2 -0.17 -0.03 0.06 -0.04 2.40 2.22 1apaA1 GLN 264 HG3 -0.17 -0.00 0.09 -0.04 2.39 2.27 1apaA1 GLN 264 HE21 -0.03 0.03 0.03 -0.04 6.97 6.95 1apaA1 GLN 264 HE22 -0.07 0.01 0.03 -0.04 7.69 7.62 1apaA1 ALA 265 H -0.15 0.22 0.27 -0.55 8.40 8.19 1apaA1 ALA 265 HA -0.12 0.21 0.22 -0.75 4.34 3.90 1apaA1 ALA 265 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 1apaA1 THR 266 H -0.27 -0.01 -0.51 -0.55 8.28 6.94 1apaA1 THR 266 HA -0.13 0.12 0.52 -0.75 4.39 4.14 1apaA1 THR 266 HB -0.05 0.06 -0.06 -0.04 4.32 4.23 1apaA1 THR 266 HG23 -0.05 0.00 -0.36 -0.04 1.22 0.77