============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 6 1.000 8.317 27.037 19.252 -99.200 -91.000 PHE 8 1.000 2.075 32.122 11.907 -99.200 -91.000 TYR 11 0.840 7.445 37.317 11.984 -99.200 -91.000 PHE 25 1.000 11.199 31.874 12.590 -99.200 -91.000 PHE 36 1.000 17.441 14.348 19.978 -99.200 -91.000 HIS 42 0.900 12.796 11.918 33.865 -99.200 -91.000 PHE 55 1.000 3.803 19.645 20.630 -99.200 -91.000 HIS 66 0.900 8.984 12.540 22.991 -99.200 -91.000 PHE 69 1.000 7.988 17.214 16.831 -99.200 -91.000 HIS 71 0.900 3.141 10.487 10.300 -99.200 -91.000 PHE 92 1.000 27.725 15.975 16.618 -99.200 -91.000 PHE 103 1.000 18.540 11.034 25.412 -99.200 -91.000 TYR 111 0.840 12.198 13.225 18.666 -99.200 -91.000 PHE 116 1.000 27.371 10.974 14.769 -99.200 -91.000 PHE 120 1.000 31.102 17.905 23.629 -99.200 -91.000 TYR 133 0.840 25.103 15.718 11.728 -99.200 -91.000 TYR 160 0.840 21.001 17.951 8.627 -99.200 -91.000 PHE 162 1.000 19.995 21.182 0.585 -99.200 -91.000 PHE 163 1.000 11.946 23.540 -0.023 -99.200 -91.000 TRP 167 1.040 10.638 30.050 -8.405 -99.200 -91.000 TRP6 167 1.020 9.412 30.395 -6.415 -99.200 -91.000 PHE 171 1.000 9.749 34.731 -10.621 -99.200 -91.000 HIS 177 0.900 14.632 43.957 -17.032 -99.200 -91.000 PHE 181 1.000 11.678 46.350 -0.934 -99.200 -91.000 TYR 182 0.840 8.850 53.461 -3.706 -99.200 -91.000 TRP 188 1.040 13.577 55.729 -4.768 -99.200 -91.000 TRP6 188 1.020 12.310 57.713 -4.554 -99.200 -91.000 HIS 197 0.900 5.251 40.298 -18.220 -99.200 -91.000 HIS 198 0.900 -0.550 38.338 -20.495 -99.200 -91.000 TYR 203 0.840 -5.244 38.491 -6.156 -99.200 -91.000 PHE 204 1.000 -8.851 36.194 0.948 -99.200 -91.000 TYR 218 0.840 9.280 26.723 -3.519 -99.200 -91.000 PHE 226 1.000 6.638 34.864 -2.310 -99.200 -91.000 TRP 249 1.040 -4.419 35.536 4.813 -99.200 -91.000 TRP6 249 1.020 -2.494 36.110 6.043 -99.200 -91.000 PHE 255 1.000 -5.451 27.679 -9.432 -99.200 -91.000 TYR 262 0.840 6.213 43.750 -12.226 -99.200 -91.000 PHE 266 1.000 14.301 37.342 -0.909 -99.200 -91.000 TYR 272 0.840 17.378 34.865 14.257 -99.200 -91.000 PHE 287 1.000 17.295 28.040 28.814 -99.200 -91.000 HIS 309 0.900 17.116 28.166 13.606 -99.200 -91.000 PHE 316 1.000 19.690 33.604 -5.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4caaA1 SER 28 HA 0.02 0.03 0.13 -0.75 4.49 3.92 4caaA1 SER 28 HB2 0.02 -0.14 0.14 -0.04 3.95 3.93 4caaA1 SER 28 HB3 0.00 0.11 0.06 -0.04 3.93 4.06 4caaA1 ALA 29 H 0.05 0.10 0.11 -0.55 8.40 8.11 4caaA1 ALA 29 HA -0.02 0.20 0.58 -0.75 4.34 4.35 4caaA1 ALA 29 HB3 -0.18 0.02 -0.02 -0.04 1.41 1.19 4caaA1 ASN 30 H -0.06 0.06 -0.03 -0.55 8.53 7.95 4caaA1 ASN 30 HA -0.06 0.10 0.32 -0.75 4.76 4.36 4caaA1 ASN 30 HB2 -0.04 0.01 0.08 -0.04 2.88 2.89 4caaA1 ASN 30 HB3 -0.02 0.01 -0.03 -0.04 2.79 2.71 4caaA1 ASN 30 HD21 -0.21 0.04 -0.02 -0.04 7.03 6.80 4caaA1 ASN 30 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 4caaA1 VAL 31 H -0.06 0.20 -0.20 -0.55 8.24 7.62 4caaA1 VAL 31 HA -0.25 0.00 0.24 -0.75 4.13 3.37 4caaA1 VAL 31 HB -0.32 -0.00 0.06 -0.04 2.12 1.82 4caaA1 VAL 31 HG13 -0.08 -0.00 -0.00 -0.04 0.97 0.84 4caaA1 VAL 31 HG23 -0.04 0.05 -0.16 -0.04 0.95 0.76 4caaA1 ASP 32 H -0.04 0.17 -0.87 -0.55 8.40 7.11 4caaA1 ASP 32 HA 0.05 0.01 0.50 -0.75 4.63 4.44 4caaA1 ASP 32 HB2 0.02 0.15 0.20 -0.04 2.71 3.04 4caaA1 ASP 32 HB3 0.02 0.24 0.29 -0.04 2.70 3.20 4caaA1 PHE 33 H 0.10 0.78 0.15 -0.55 8.34 8.82 4caaA1 PHE 33 HA -0.03 0.06 0.32 -0.75 4.62 4.22 4caaA1 PHE 33 HB2 -0.13 0.15 -0.07 -0.04 3.15 3.05 4caaA1 PHE 33 HB3 -0.09 0.01 0.14 -0.04 3.06 3.08 4caaA1 PHE 33 HD2 -0.02 0.11 -0.03 -0.04 7.28 7.30 4caaA1 PHE 33 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.21 4caaA1 PHE 33 HZ 0.00 -0.04 -0.14 -0.04 7.32 7.10 4caaA1 ALA 34 H 0.07 0.67 -0.20 -0.55 8.40 8.40 4caaA1 ALA 34 HA 0.06 -0.07 0.32 -0.75 4.34 3.88 4caaA1 ALA 34 HB3 -0.21 0.03 0.01 -0.04 1.41 1.20 4caaA1 PHE 35 H -0.17 0.48 -0.17 -0.55 8.34 7.93 4caaA1 PHE 35 HA 0.13 -0.03 0.51 -0.75 4.62 4.47 4caaA1 PHE 35 HB2 0.02 0.09 0.12 -0.04 3.15 3.35 4caaA1 PHE 35 HB3 0.05 0.14 0.10 -0.04 3.06 3.31 4caaA1 PHE 35 HD2 0.01 -0.04 -0.15 -0.04 7.28 7.05 4caaA1 PHE 35 HE2 -0.02 -0.05 -0.17 -0.04 7.38 7.09 4caaA1 PHE 35 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.22 4caaA1 SER 36 H 0.02 0.46 -0.30 -0.55 8.46 8.09 4caaA1 SER 36 HA 0.03 0.05 0.49 -0.75 4.49 4.31 4caaA1 SER 36 HB2 -0.21 0.12 0.18 -0.04 3.95 4.00 4caaA1 SER 36 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.81 4caaA1 LEU 37 H -0.25 0.52 -0.05 -0.55 8.37 8.05 4caaA1 LEU 37 HA -0.26 0.01 0.42 -0.75 4.35 3.76 4caaA1 LEU 37 HB2 -0.55 0.14 0.09 -0.04 1.64 1.28 4caaA1 LEU 37 HB3 -0.26 0.05 -0.01 -0.04 1.64 1.37 4caaA1 LEU 37 HG -0.38 -0.06 -0.06 -0.04 1.64 1.10 4caaA1 LEU 37 HD13 -0.37 -0.00 -0.07 -0.04 0.93 0.44 4caaA1 LEU 37 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.56 4caaA1 TYR 38 H 0.15 0.51 -0.11 -0.55 8.29 8.29 4caaA1 TYR 38 HA -0.25 -0.03 0.32 -0.75 4.56 3.84 4caaA1 TYR 38 HB2 0.37 0.01 0.08 -0.04 3.06 3.48 4caaA1 TYR 38 HB3 0.19 0.13 0.15 -0.04 2.98 3.41 4caaA1 TYR 38 HD2 0.21 0.02 -0.08 -0.04 7.15 7.26 4caaA1 TYR 38 HE2 0.10 -0.00 -0.06 -0.04 6.85 6.85 4caaA1 LYS 39 H 0.13 0.50 -0.17 -0.55 8.42 8.33 4caaA1 LYS 39 HA -0.17 0.02 0.39 -0.75 4.32 3.80 4caaA1 LYS 39 HB2 0.01 0.14 0.12 -0.04 1.87 2.10 4caaA1 LYS 39 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.73 4caaA1 LYS 39 HG2 0.10 -0.02 0.06 -0.04 1.46 1.56 4caaA1 LYS 39 HG3 0.24 -0.01 0.14 -0.04 1.46 1.79 4caaA1 LYS 39 HD2 0.07 0.02 0.07 -0.04 1.69 1.80 4caaA1 LYS 39 HD3 0.03 -0.09 0.06 -0.04 1.68 1.64 4caaA1 LYS 39 HE2 0.03 0.47 0.23 -0.04 2.99 3.68 4caaA1 LYS 39 HE3 0.03 -0.06 0.13 -0.04 2.99 3.06 4caaA1 GLN 40 H -0.15 0.35 -0.45 -0.55 8.47 7.68 4caaA1 GLN 40 HA -0.11 0.04 0.55 -0.75 4.36 4.09 4caaA1 GLN 40 HB2 -0.17 0.13 0.20 -0.04 2.15 2.26 4caaA1 GLN 40 HB3 -0.12 -0.11 0.04 -0.04 2.02 1.79 4caaA1 GLN 40 HG2 -0.09 0.24 0.07 -0.04 2.40 2.57 4caaA1 GLN 40 HG3 -0.10 -0.04 0.02 -0.04 2.39 2.23 4caaA1 GLN 40 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 4caaA1 GLN 40 HE22 -0.05 0.04 -0.11 -0.04 7.69 7.53 4caaA1 LEU 41 H -0.29 0.61 0.03 -0.55 8.37 8.17 4caaA1 LEU 41 HA -0.21 -0.06 0.27 -0.75 4.35 3.60 4caaA1 LEU 41 HB2 -0.45 0.19 0.09 -0.04 1.64 1.44 4caaA1 LEU 41 HB3 -0.33 -0.02 -0.04 -0.04 1.64 1.21 4caaA1 LEU 41 HG -0.52 0.11 -0.02 -0.04 1.64 1.17 4caaA1 LEU 41 HD13 -1.07 -0.03 -0.17 -0.04 0.93 -0.39 4caaA1 LEU 41 HD23 -0.71 -0.03 -0.06 -0.04 0.89 0.05 4caaA1 VAL 42 H -0.31 0.28 -0.70 -0.55 8.24 6.96 4caaA1 VAL 42 HA -0.17 0.16 0.36 -0.75 4.13 3.73 4caaA1 VAL 42 HB -0.21 0.15 0.07 -0.04 2.12 2.08 4caaA1 VAL 42 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.70 4caaA1 VAL 42 HG23 -0.67 0.11 -0.08 -0.04 0.95 0.27 4caaA1 LEU 43 H -0.12 0.44 0.02 -0.55 8.37 8.16 4caaA1 LEU 43 HA -0.05 -0.00 0.45 -0.75 4.35 3.99 4caaA1 LEU 43 HB2 -0.07 0.08 0.25 -0.04 1.64 1.86 4caaA1 LEU 43 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.51 4caaA1 LEU 43 HG -0.04 -0.06 0.07 -0.04 1.64 1.57 4caaA1 LEU 43 HD13 -0.06 0.12 0.07 -0.04 0.93 1.02 4caaA1 LEU 43 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 4caaA1 LYS 44 H -0.08 0.61 -0.23 -0.55 8.42 8.16 4caaA1 LYS 44 HA -0.03 -0.01 0.33 -0.75 4.32 3.85 4caaA1 LYS 44 HB2 -0.07 0.11 0.00 -0.04 1.87 1.87 4caaA1 LYS 44 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 4caaA1 LYS 44 HG2 -0.04 -0.11 -0.02 -0.04 1.46 1.25 4caaA1 LYS 44 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.37 4caaA1 LYS 44 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 4caaA1 LYS 44 HD3 -0.09 0.13 -0.09 -0.04 1.68 1.59 4caaA1 LYS 44 HE2 -0.06 -0.12 -0.09 -0.04 2.99 2.69 4caaA1 LYS 44 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 4caaA1 ALA 45 H -0.05 0.44 -0.84 -0.55 8.40 7.41 4caaA1 ALA 45 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 4caaA1 ALA 45 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 4caaA1 PRO 46 HA -0.02 0.11 0.38 -0.51 4.44 4.40 4caaA1 PRO 46 HB2 0.00 -0.10 0.12 -0.04 2.28 2.26 4caaA1 PRO 46 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 4caaA1 PRO 46 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 4caaA1 PRO 46 HG3 -0.02 0.11 0.15 -0.04 2.03 2.23 4caaA1 PRO 46 HD2 -0.01 0.01 0.09 -0.04 3.68 3.73 4caaA1 PRO 46 HD3 -0.02 0.29 0.07 -0.04 3.65 3.95 4caaA1 ASP 47 H 0.01 0.07 -0.05 -0.55 8.40 7.88 4caaA1 ASP 47 HA 0.03 0.29 1.02 -0.75 4.63 5.22 4caaA1 ASP 47 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 4caaA1 ASP 47 HB3 0.03 0.00 0.20 -0.04 2.70 2.90 4caaA1 LYS 48 H 0.02 0.42 -0.17 -0.55 8.42 8.13 4caaA1 LYS 48 HA 0.02 0.08 0.80 -0.75 4.32 4.47 4caaA1 LYS 48 HB2 0.03 0.17 0.06 -0.04 1.87 2.10 4caaA1 LYS 48 HB3 0.03 0.04 0.07 -0.04 1.79 1.90 4caaA1 LYS 48 HG2 0.01 -0.11 -0.14 -0.04 1.46 1.19 4caaA1 LYS 48 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 4caaA1 LYS 48 HD2 0.01 0.07 -0.04 -0.04 1.69 1.69 4caaA1 LYS 48 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 4caaA1 LYS 48 HE2 0.01 -0.03 0.05 -0.04 2.99 2.97 4caaA1 LYS 48 HE3 0.01 0.06 0.07 -0.04 2.99 3.10 4caaA1 ASN 49 H 0.02 0.05 0.14 -0.55 8.53 8.20 4caaA1 ASN 49 HA 0.05 0.07 0.47 -0.75 4.76 4.59 4caaA1 ASN 49 HB2 0.03 -0.05 0.02 -0.04 2.88 2.84 4caaA1 ASN 49 HB3 0.02 0.04 -0.06 -0.04 2.79 2.75 4caaA1 ASN 49 HD21 -0.07 0.01 0.02 -0.04 7.03 6.95 4caaA1 ASN 49 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 4caaA1 VAL 50 H 0.14 0.17 0.15 -0.55 8.24 8.15 4caaA1 VAL 50 HA 0.22 0.19 0.86 -0.75 4.13 4.66 4caaA1 VAL 50 HB 0.32 -0.02 0.03 -0.04 2.12 2.41 4caaA1 VAL 50 HG13 0.29 -0.03 -0.20 -0.04 0.97 1.00 4caaA1 VAL 50 HG23 0.02 0.06 -0.23 -0.04 0.95 0.76 4caaA1 ILE 51 H 0.40 0.24 -0.02 -0.55 8.25 8.33 4caaA1 ILE 51 HA 0.29 0.09 0.42 -0.75 4.18 4.22 4caaA1 ILE 51 HB 0.18 0.14 -0.01 -0.04 1.89 2.16 4caaA1 ILE 51 HG12 0.13 0.02 -0.24 -0.04 1.49 1.36 4caaA1 ILE 51 HG13 0.18 -0.06 -0.50 -0.04 1.21 0.80 4caaA1 ILE 51 HG23 0.16 -0.02 -0.32 -0.04 0.93 0.72 4caaA1 ILE 51 HD13 0.10 0.00 -0.11 -0.04 0.88 0.84 4caaA1 PHE 52 H 0.22 0.34 0.10 -0.55 8.34 8.45 4caaA1 PHE 52 HA 0.31 0.12 0.41 -0.75 4.62 4.71 4caaA1 PHE 52 HB2 0.31 -0.05 -0.04 -0.04 3.15 3.33 4caaA1 PHE 52 HB3 0.24 0.12 -0.30 -0.04 3.06 3.07 4caaA1 PHE 52 HD2 0.07 -0.05 -0.30 -0.04 7.28 6.95 4caaA1 PHE 52 HE2 0.14 0.01 -0.12 -0.04 7.38 7.37 4caaA1 PHE 52 HZ 0.11 0.14 -0.05 -0.04 7.32 7.47 4caaA1 SER 53 H 0.60 0.20 0.00 -0.55 8.46 8.72 4caaA1 SER 53 HA -0.16 0.28 0.85 -0.75 4.49 4.70 4caaA1 SER 53 HB2 0.05 0.15 -0.08 -0.04 3.95 4.03 4caaA1 SER 53 HB3 0.28 0.01 0.06 -0.04 3.93 4.24 4caaA1 PRO 54 HA 0.18 0.10 0.36 -0.51 4.44 4.58 4caaA1 PRO 54 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.27 4caaA1 PRO 54 HB3 0.10 0.05 0.04 -0.04 2.02 2.17 4caaA1 PRO 54 HG2 -0.27 0.10 0.02 -0.04 2.03 1.85 4caaA1 PRO 54 HG3 -0.42 0.10 -0.03 -0.04 2.03 1.63 4caaA1 PRO 54 HD2 -0.24 0.10 0.18 -0.04 3.68 3.68 4caaA1 PRO 54 HD3 -0.69 0.41 0.07 -0.04 3.65 3.40 4caaA1 LEU 55 H -0.01 0.24 -0.07 -0.55 8.37 7.98 4caaA1 LEU 55 HA 0.10 0.01 0.21 -0.75 4.35 3.92 4caaA1 LEU 55 HB2 0.01 0.03 0.04 -0.04 1.64 1.69 4caaA1 LEU 55 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 4caaA1 LEU 55 HG 0.09 0.01 -0.29 -0.04 1.64 1.42 4caaA1 LEU 55 HD13 0.15 -0.01 -0.00 -0.04 0.93 1.03 4caaA1 LEU 55 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 4caaA1 SER 56 H 0.08 0.12 -0.59 -0.55 8.46 7.53 4caaA1 SER 56 HA 0.10 0.10 0.35 -0.75 4.49 4.29 4caaA1 SER 56 HB2 0.15 0.01 -0.09 -0.04 3.95 3.98 4caaA1 SER 56 HB3 0.24 0.13 -0.07 -0.04 3.93 4.19 4caaA1 ILE 57 H 0.08 0.51 -0.15 -0.55 8.25 8.14 4caaA1 ILE 57 HA 0.06 0.06 0.52 -0.75 4.18 4.06 4caaA1 ILE 57 HB 0.23 0.08 0.10 -0.04 1.89 2.26 4caaA1 ILE 57 HG12 -0.29 -0.03 -0.09 -0.04 1.49 1.03 4caaA1 ILE 57 HG13 -0.19 0.07 -0.01 -0.04 1.21 1.03 4caaA1 ILE 57 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.90 4caaA1 ILE 57 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.56 4caaA1 SER 58 H 0.06 0.49 -0.04 -0.55 8.46 8.42 4caaA1 SER 58 HA -0.27 0.03 0.31 -0.75 4.49 3.81 4caaA1 SER 58 HB2 0.18 0.04 0.01 -0.04 3.95 4.14 4caaA1 SER 58 HB3 0.06 -0.00 -0.02 -0.04 3.93 3.93 4caaA1 THR 59 H 0.05 0.54 -0.21 -0.55 8.28 8.11 4caaA1 THR 59 HA -0.65 0.02 0.40 -0.75 4.39 3.40 4caaA1 THR 59 HB 0.06 0.05 0.04 -0.04 4.32 4.43 4caaA1 THR 59 HG23 0.10 0.00 -0.05 -0.04 1.22 1.24 4caaA1 ALA 60 H 0.01 0.35 -0.34 -0.55 8.40 7.87 4caaA1 ALA 60 HA 0.11 0.07 0.38 -0.75 4.34 4.14 4caaA1 ALA 60 HB3 0.08 0.02 0.01 -0.04 1.41 1.48 4caaA1 LEU 61 H -0.06 0.60 -0.08 -0.55 8.37 8.28 4caaA1 LEU 61 HA -0.05 0.01 0.46 -0.75 4.35 4.01 4caaA1 LEU 61 HB2 -0.11 0.09 0.05 -0.04 1.64 1.63 4caaA1 LEU 61 HB3 -0.05 -0.04 -0.07 -0.04 1.64 1.44 4caaA1 LEU 61 HG 0.01 0.07 -0.03 -0.04 1.64 1.66 4caaA1 LEU 61 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.82 4caaA1 LEU 61 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 4caaA1 ALA 62 H -0.18 0.68 -0.15 -0.55 8.40 8.21 4caaA1 ALA 62 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 4caaA1 ALA 62 HB3 -0.36 0.02 0.04 -0.04 1.41 1.07 4caaA1 PHE 63 H -0.23 0.56 -0.34 -0.55 8.34 7.77 4caaA1 PHE 63 HA -1.23 -0.01 0.30 -0.75 4.62 2.93 4caaA1 PHE 63 HB2 -0.53 0.21 0.15 -0.04 3.15 2.94 4caaA1 PHE 63 HB3 -0.26 0.24 0.15 -0.04 3.06 3.14 4caaA1 PHE 63 HD2 -0.26 -0.02 -0.02 -0.04 7.28 6.94 4caaA1 PHE 63 HE2 -0.23 -0.01 -0.10 -0.04 7.38 7.00 4caaA1 PHE 63 HZ -0.18 -0.03 -0.17 -0.04 7.32 6.90 4caaA1 LEU 64 H -0.08 0.39 -0.37 -0.55 8.37 7.77 4caaA1 LEU 64 HA -0.16 -0.06 0.22 -0.75 4.35 3.59 4caaA1 LEU 64 HB2 -0.12 0.02 0.13 -0.04 1.64 1.63 4caaA1 LEU 64 HB3 -0.07 0.34 0.14 -0.04 1.64 2.01 4caaA1 LEU 64 HG -0.09 -0.07 -0.17 -0.04 1.64 1.27 4caaA1 LEU 64 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.68 4caaA1 LEU 64 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.64 4caaA1 SER 65 H 0.02 0.46 -0.42 -0.55 8.46 7.97 4caaA1 SER 65 HA 0.03 -0.12 0.31 -0.75 4.49 3.96 4caaA1 SER 65 HB2 0.30 0.39 0.13 -0.04 3.95 4.73 4caaA1 SER 65 HB3 0.16 -0.10 -0.03 -0.04 3.93 3.92 4caaA1 LEU 66 H 0.09 0.55 -0.21 -0.55 8.37 8.26 4caaA1 LEU 66 HA 0.10 -0.02 0.27 -0.75 4.35 3.94 4caaA1 LEU 66 HB2 0.42 0.08 -0.03 -0.04 1.64 2.06 4caaA1 LEU 66 HB3 0.25 -0.08 -0.01 -0.04 1.64 1.75 4caaA1 LEU 66 HG -0.14 0.18 0.05 -0.04 1.64 1.69 4caaA1 LEU 66 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 4caaA1 LEU 66 HD23 -0.58 -0.03 -0.05 -0.04 0.89 0.18 4caaA1 GLY 67 H 0.01 0.43 -0.37 -0.55 8.43 7.95 4caaA1 GLY 67 HA2 -0.14 0.03 0.74 -0.51 4.01 4.13 4caaA1 GLY 67 HA3 -0.27 -0.02 0.20 -0.51 4.01 3.41 4caaA1 ALA 68 H -0.05 0.26 -0.01 -0.55 8.40 8.05 4caaA1 ALA 68 HA -0.01 0.14 0.60 -0.75 4.34 4.31 4caaA1 ALA 68 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.32 4caaA1 HIS 69 H 0.09 0.39 0.34 -0.55 8.41 8.68 4caaA1 HIS 69 HA 0.01 0.27 0.80 -0.75 4.63 4.96 4caaA1 HIS 69 HB2 -0.02 -0.07 -0.03 -0.04 3.26 3.10 4caaA1 HIS 69 HB3 -0.01 -0.07 0.05 -0.04 3.20 3.14 4caaA1 HIS 69 HD2 0.01 -0.06 0.03 -0.04 6.97 6.90 4caaA1 HIS 69 HE1 -0.01 0.01 -0.27 -0.04 7.75 7.44 4caaA1 ASN 70 H 0.15 0.19 0.13 -0.55 8.53 8.46 4caaA1 ASN 70 HA 0.05 0.11 0.37 -0.75 4.76 4.54 4caaA1 ASN 70 HB2 0.05 0.00 0.03 -0.04 2.88 2.91 4caaA1 ASN 70 HB3 0.03 0.03 0.23 -0.04 2.79 3.04 4caaA1 ASN 70 HD21 -0.01 0.08 0.02 -0.04 7.03 7.07 4caaA1 ASN 70 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.63 4caaA1 THR 71 H 0.03 0.16 0.25 -0.55 8.28 8.16 4caaA1 THR 71 HA 0.03 0.09 0.47 -0.75 4.39 4.22 4caaA1 THR 71 HB 0.02 0.02 0.13 -0.04 4.32 4.45 4caaA1 THR 71 HG23 0.03 0.01 0.00 -0.04 1.22 1.21 4caaA1 THR 72 H 0.03 0.15 0.11 -0.55 8.28 8.02 4caaA1 THR 72 HA 0.01 -0.07 0.39 -0.75 4.39 3.97 4caaA1 THR 72 HB 0.02 0.19 0.34 -0.04 4.32 4.82 4caaA1 THR 72 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.05 4caaA1 LEU 73 H 0.02 0.51 -0.38 -0.55 8.37 7.97 4caaA1 LEU 73 HA 0.01 0.02 0.18 -0.75 4.35 3.80 4caaA1 LEU 73 HB2 -0.02 0.09 -0.51 -0.04 1.64 1.15 4caaA1 LEU 73 HB3 0.01 0.01 -0.39 -0.04 1.64 1.23 4caaA1 LEU 73 HG 0.00 -0.07 -0.17 -0.04 1.64 1.37 4caaA1 LEU 73 HD13 -0.04 0.04 -0.08 -0.04 0.93 0.80 4caaA1 LEU 73 HD23 0.00 -0.00 -0.28 -0.04 0.89 0.57 4caaA1 THR 74 H 0.02 0.38 -0.18 -0.55 8.28 7.96 4caaA1 THR 74 HA 0.03 -0.01 0.37 -0.75 4.39 4.02 4caaA1 THR 74 HB 0.03 0.03 0.22 -0.04 4.32 4.55 4caaA1 THR 74 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.12 4caaA1 GLU 75 H 0.03 0.57 -0.02 -0.55 8.60 8.64 4caaA1 GLU 75 HA 0.05 0.03 0.31 -0.75 4.29 3.92 4caaA1 GLU 75 HB2 0.04 0.07 0.19 -0.04 2.09 2.35 4caaA1 GLU 75 HB3 0.06 0.10 0.11 -0.04 1.99 2.22 4caaA1 GLU 75 HG2 0.04 -0.00 0.11 -0.04 2.34 2.44 4caaA1 GLU 75 HG3 0.04 0.17 0.06 -0.04 2.34 2.57 4caaA1 ILE 76 H 0.03 0.42 -0.20 -0.55 8.25 7.95 4caaA1 ILE 76 HA 0.05 -0.02 0.30 -0.75 4.18 3.76 4caaA1 ILE 76 HB 0.02 0.12 0.11 -0.04 1.89 2.10 4caaA1 ILE 76 HG12 -0.00 -0.04 -0.05 -0.04 1.49 1.36 4caaA1 ILE 76 HG13 0.01 -0.00 0.01 -0.04 1.21 1.18 4caaA1 ILE 76 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.67 4caaA1 ILE 76 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.62 4caaA1 LEU 77 H 0.06 0.57 -0.02 -0.55 8.37 8.43 4caaA1 LEU 77 HA 0.19 -0.02 0.29 -0.75 4.35 4.06 4caaA1 LEU 77 HB2 0.07 0.09 0.14 -0.04 1.64 1.89 4caaA1 LEU 77 HB3 0.13 -0.08 -0.04 -0.04 1.64 1.61 4caaA1 LEU 77 HG 0.04 0.15 0.07 -0.04 1.64 1.86 4caaA1 LEU 77 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 4caaA1 LEU 77 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 4caaA1 LYS 78 H 0.08 0.54 -0.08 -0.55 8.42 8.40 4caaA1 LYS 78 HA 0.10 0.12 0.44 -0.75 4.32 4.21 4caaA1 LYS 78 HB2 0.06 0.11 0.07 -0.04 1.87 2.07 4caaA1 LYS 78 HB3 0.06 0.00 -0.00 -0.04 1.79 1.81 4caaA1 LYS 78 HG2 0.06 -0.05 0.07 -0.04 1.46 1.50 4caaA1 LYS 78 HG3 0.06 -0.01 0.05 -0.04 1.46 1.51 4caaA1 LYS 78 HD2 0.04 0.01 -0.08 -0.04 1.69 1.62 4caaA1 LYS 78 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 4caaA1 LYS 78 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 4caaA1 LYS 78 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 4caaA1 GLY 79 H 0.07 0.61 -0.17 -0.55 8.43 8.39 4caaA1 GLY 79 HA2 0.10 0.19 0.51 -0.51 4.01 4.30 4caaA1 GLY 79 HA3 0.11 -0.01 0.25 -0.51 4.01 3.84 4caaA1 LEU 80 H 0.01 0.44 -0.29 -0.55 8.37 7.99 4caaA1 LEU 80 HA -0.32 0.04 0.48 -0.75 4.35 3.80 4caaA1 LEU 80 HB2 -0.12 0.19 0.11 -0.04 1.64 1.77 4caaA1 LEU 80 HB3 -0.64 -0.13 0.13 -0.04 1.64 0.96 4caaA1 LEU 80 HG -0.14 0.14 -0.07 -0.04 1.64 1.52 4caaA1 LEU 80 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 4caaA1 LEU 80 HD23 -0.91 -0.02 -0.08 -0.04 0.89 -0.17 4caaA1 LYS 81 H 0.05 0.47 -0.87 -0.55 8.42 7.51 4caaA1 LYS 81 HA 0.03 0.16 0.29 -0.75 4.32 4.05 4caaA1 LYS 81 HB2 0.04 -0.00 -0.29 -0.04 1.87 1.57 4caaA1 LYS 81 HB3 0.00 -0.10 0.25 -0.04 1.79 1.90 4caaA1 LYS 81 HG2 0.06 -0.06 -0.12 -0.04 1.46 1.30 4caaA1 LYS 81 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 4caaA1 LYS 81 HD2 0.12 0.12 -0.05 -0.04 1.69 1.85 4caaA1 LYS 81 HD3 0.16 -0.07 -0.03 -0.04 1.68 1.69 4caaA1 LYS 81 HE2 0.05 -0.03 0.05 -0.04 2.99 3.02 4caaA1 LYS 81 HE3 0.07 0.11 0.11 -0.04 2.99 3.24 4caaA1 PHE 82 H 0.05 0.33 -0.30 -0.55 8.34 7.86 4caaA1 PHE 82 HA 0.02 0.04 0.65 -0.75 4.62 4.57 4caaA1 PHE 82 HB2 0.01 0.13 -0.09 -0.04 3.15 3.17 4caaA1 PHE 82 HB3 0.01 -0.06 -0.15 -0.04 3.06 2.81 4caaA1 PHE 82 HD2 0.01 0.00 0.00 -0.04 7.28 7.26 4caaA1 PHE 82 HE2 0.08 -0.04 -0.02 -0.04 7.38 7.36 4caaA1 PHE 82 HZ 0.21 -0.02 -0.04 -0.04 7.32 7.43 4caaA1 ASN 83 H 0.17 0.15 0.07 -0.55 8.53 8.38 4caaA1 ASN 83 HA 0.08 0.21 0.76 -0.75 4.76 5.04 4caaA1 ASN 83 HB2 0.06 0.15 0.06 -0.04 2.88 3.11 4caaA1 ASN 83 HB3 0.06 -0.04 0.24 -0.04 2.79 3.00 4caaA1 ASN 83 HD21 0.03 0.03 -0.01 -0.04 7.03 7.03 4caaA1 ASN 83 HD22 0.03 0.09 0.00 -0.04 7.74 7.83 4caaA1 LEU 84 H 0.06 0.31 -0.01 -0.55 8.37 8.19 4caaA1 LEU 84 HA 0.01 0.23 0.25 -0.75 4.35 4.08 4caaA1 LEU 84 HB2 0.04 0.02 0.07 -0.04 1.64 1.72 4caaA1 LEU 84 HB3 0.02 0.00 0.05 -0.04 1.64 1.66 4caaA1 LEU 84 HG 0.06 0.02 -0.10 -0.04 1.64 1.58 4caaA1 LEU 84 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 4caaA1 LEU 84 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 4caaA1 THR 85 H 0.02 -0.02 -0.62 -0.55 8.28 7.11 4caaA1 THR 85 HA 0.00 0.22 0.85 -0.75 4.39 4.71 4caaA1 THR 85 HB 0.01 0.03 0.02 -0.04 4.32 4.34 4caaA1 THR 85 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 4caaA1 GLU 86 H 0.01 0.15 0.06 -0.55 8.60 8.28 4caaA1 GLU 86 HA -0.00 0.15 0.68 -0.75 4.29 4.36 4caaA1 GLU 86 HB2 0.02 -0.00 0.16 -0.04 2.09 2.23 4caaA1 GLU 86 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 4caaA1 GLU 86 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 4caaA1 GLU 86 HG3 0.01 -0.06 0.00 -0.04 2.34 2.26 4caaA1 THR 87 H -0.01 0.48 0.05 -0.55 8.28 8.26 4caaA1 THR 87 HA -0.05 0.16 0.94 -0.75 4.39 4.68 4caaA1 THR 87 HB -0.08 -0.03 -0.03 -0.04 4.32 4.14 4caaA1 THR 87 HG23 -0.17 0.03 -0.15 -0.04 1.22 0.89 4caaA1 SER 88 H -0.06 0.15 0.08 -0.55 8.46 8.08 4caaA1 SER 88 HA -0.05 0.24 0.50 -0.75 4.49 4.43 4caaA1 SER 88 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 4caaA1 SER 88 HB3 -0.03 0.15 0.05 -0.04 3.93 4.06 4caaA1 GLU 89 H -0.06 0.23 0.15 -0.55 8.60 8.36 4caaA1 GLU 89 HA -0.19 0.10 0.31 -0.75 4.29 3.76 4caaA1 GLU 89 HB2 -0.06 0.06 0.12 -0.04 2.09 2.17 4caaA1 GLU 89 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.98 4caaA1 GLU 89 HG2 -0.08 -0.01 -0.24 -0.04 2.34 1.96 4caaA1 GLU 89 HG3 -0.11 0.03 -0.03 -0.04 2.34 2.20 4caaA1 ALA 90 H -0.05 0.08 -0.21 -0.55 8.40 7.68 4caaA1 ALA 90 HA 0.03 0.09 0.32 -0.75 4.34 4.03 4caaA1 ALA 90 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 4caaA1 GLU 91 H -0.09 0.13 -0.42 -0.55 8.60 7.68 4caaA1 GLU 91 HA -0.07 0.06 0.39 -0.75 4.29 3.91 4caaA1 GLU 91 HB2 -0.12 0.19 0.10 -0.04 2.09 2.22 4caaA1 GLU 91 HB3 -0.10 0.02 0.02 -0.04 1.99 1.89 4caaA1 GLU 91 HG2 -0.06 0.06 0.04 -0.04 2.34 2.35 4caaA1 GLU 91 HG3 -0.06 -0.11 0.06 -0.04 2.34 2.19 4caaA1 ILE 92 H -0.21 0.43 -0.25 -0.55 8.25 7.67 4caaA1 ILE 92 HA -0.31 -0.01 0.30 -0.75 4.18 3.40 4caaA1 ILE 92 HB -0.41 0.22 0.16 -0.04 1.89 1.82 4caaA1 ILE 92 HG12 -0.83 -0.06 -0.09 -0.04 1.49 0.47 4caaA1 ILE 92 HG13 -0.34 0.15 -0.19 -0.04 1.21 0.79 4caaA1 ILE 92 HG23 -0.31 -0.01 -0.13 -0.04 0.93 0.45 4caaA1 ILE 92 HD13 -0.40 -0.01 -0.14 -0.04 0.88 0.28 4caaA1 HIS 93 H -0.21 0.41 -0.05 -0.55 8.41 8.01 4caaA1 HIS 93 HA 0.15 0.02 0.27 -0.75 4.63 4.33 4caaA1 HIS 93 HB2 0.02 0.02 0.04 -0.04 3.26 3.30 4caaA1 HIS 93 HB3 0.03 0.02 -0.04 -0.04 3.20 3.16 4caaA1 HIS 93 HD2 0.05 -0.06 -0.11 -0.04 6.97 6.80 4caaA1 HIS 93 HE1 0.09 0.14 -0.05 -0.04 7.75 7.88 4caaA1 GLN 94 H 0.02 0.45 -0.29 -0.55 8.47 8.11 4caaA1 GLN 94 HA -0.03 0.02 0.40 -0.75 4.36 4.00 4caaA1 GLN 94 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 4caaA1 GLN 94 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 4caaA1 GLN 94 HG2 0.00 0.22 0.12 -0.04 2.40 2.70 4caaA1 GLN 94 HG3 -0.03 -0.10 -0.02 -0.04 2.39 2.20 4caaA1 GLN 94 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 4caaA1 GLN 94 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 4caaA1 SER 95 H -0.05 0.47 -0.23 -0.55 8.46 8.10 4caaA1 SER 95 HA -0.04 -0.01 0.39 -0.75 4.49 4.07 4caaA1 SER 95 HB2 -0.12 -0.04 0.11 -0.04 3.95 3.86 4caaA1 SER 95 HB3 -0.14 0.33 0.27 -0.04 3.93 4.35 4caaA1 PHE 96 H 0.02 0.35 0.05 -0.55 8.34 8.21 4caaA1 PHE 96 HA -0.00 -0.09 0.31 -0.75 4.62 4.08 4caaA1 PHE 96 HB2 -0.14 0.10 0.06 -0.04 3.15 3.13 4caaA1 PHE 96 HB3 -0.05 0.05 0.00 -0.04 3.06 3.01 4caaA1 PHE 96 HD2 0.13 0.08 -0.03 -0.04 7.28 7.41 4caaA1 PHE 96 HE2 0.25 -0.04 -0.09 -0.04 7.38 7.45 4caaA1 PHE 96 HZ 0.17 -0.05 -0.13 -0.04 7.32 7.27 4caaA1 GLN 97 H -0.08 0.32 -0.60 -0.55 8.47 7.56 4caaA1 GLN 97 HA -0.18 0.27 0.57 -0.75 4.36 4.27 4caaA1 GLN 97 HB2 -0.17 -0.01 0.22 -0.04 2.15 2.14 4caaA1 GLN 97 HB3 -0.06 0.24 0.27 -0.04 2.02 2.43 4caaA1 GLN 97 HG2 -0.02 -0.05 -0.18 -0.04 2.40 2.10 4caaA1 GLN 97 HG3 -0.08 0.06 0.01 -0.04 2.39 2.34 4caaA1 GLN 97 HE21 -0.05 -0.14 -0.10 -0.04 6.97 6.64 4caaA1 GLN 97 HE22 -0.07 0.32 -0.03 -0.04 7.69 7.87 4caaA1 HIS 98 H 0.06 0.50 0.19 -0.55 8.41 8.62 4caaA1 HIS 98 HA -0.05 -0.02 0.42 -0.75 4.63 4.23 4caaA1 HIS 98 HB2 -0.05 -0.04 0.18 -0.04 3.26 3.31 4caaA1 HIS 98 HB3 -0.07 0.16 0.30 -0.04 3.20 3.55 4caaA1 HIS 98 HD2 -0.03 -0.00 0.04 -0.04 6.97 6.93 4caaA1 HIS 98 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 4caaA1 LEU 99 H -0.01 0.55 -0.24 -0.55 8.37 8.12 4caaA1 LEU 99 HA -0.22 -0.04 0.27 -0.75 4.35 3.60 4caaA1 LEU 99 HB2 -0.09 -0.06 -0.04 -0.04 1.64 1.41 4caaA1 LEU 99 HB3 -0.01 0.12 0.10 -0.04 1.64 1.81 4caaA1 LEU 99 HG -0.06 -0.02 -0.04 -0.04 1.64 1.49 4caaA1 LEU 99 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.71 4caaA1 LEU 99 HD23 0.06 0.00 -0.21 -0.04 0.89 0.71 4caaA1 LEU 100 H -0.02 0.77 0.02 -0.55 8.37 8.60 4caaA1 LEU 100 HA -0.01 -0.11 0.38 -0.75 4.35 3.85 4caaA1 LEU 100 HB2 -0.05 0.21 0.24 -0.04 1.64 1.99 4caaA1 LEU 100 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.59 4caaA1 LEU 100 HG 0.07 0.06 0.18 -0.04 1.64 1.91 4caaA1 LEU 100 HD13 -0.05 0.02 0.00 -0.04 0.93 0.87 4caaA1 LEU 100 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.81 4caaA1 ARG 101 H -0.07 0.53 -0.30 -0.55 8.46 8.06 4caaA1 ARG 101 HA -0.04 -0.00 0.32 -0.75 4.34 3.86 4caaA1 ARG 101 HB2 -0.09 0.25 0.27 -0.04 1.90 2.29 4caaA1 ARG 101 HB3 -0.05 -0.08 -0.02 -0.04 1.80 1.61 4caaA1 ARG 101 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 4caaA1 ARG 101 HG3 -0.04 0.15 -0.02 -0.04 1.67 1.72 4caaA1 ARG 101 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 4caaA1 ARG 101 HD3 0.00 -0.04 0.00 -0.04 3.22 3.15 4caaA1 THR 102 H -0.19 0.54 0.08 -0.55 8.28 8.16 4caaA1 THR 102 HA -0.07 0.03 0.39 -0.75 4.39 3.99 4caaA1 THR 102 HB -0.11 -0.05 -0.01 -0.04 4.32 4.11 4caaA1 THR 102 HG23 -0.18 -0.02 0.03 -0.04 1.22 1.01 4caaA1 LEU 103 H -0.08 0.84 -0.04 -0.55 8.37 8.55 4caaA1 LEU 103 HA -0.02 -0.06 0.31 -0.75 4.35 3.83 4caaA1 LEU 103 HB2 -0.03 0.05 0.03 -0.04 1.64 1.65 4caaA1 LEU 103 HB3 -0.02 0.09 0.08 -0.04 1.64 1.75 4caaA1 LEU 103 HG 0.00 -0.10 -0.09 -0.04 1.64 1.41 4caaA1 LEU 103 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.64 4caaA1 LEU 103 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 4caaA1 ASN 104 H -0.02 0.62 -0.26 -0.55 8.53 8.32 4caaA1 ASN 104 HA 0.02 0.02 0.65 -0.75 4.76 4.68 4caaA1 ASN 104 HB2 -0.01 0.24 0.31 -0.04 2.88 3.37 4caaA1 ASN 104 HB3 0.00 -0.11 0.32 -0.04 2.79 2.96 4caaA1 ASN 104 HD21 -0.03 0.13 0.23 -0.04 7.03 7.32 4caaA1 ASN 104 HD22 -0.02 0.32 0.16 -0.04 7.74 8.16 4caaA1 GLN 105 H 0.01 0.64 0.02 -0.55 8.47 8.59 4caaA1 GLN 105 HA 0.00 0.15 0.89 -0.75 4.36 4.66 4caaA1 GLN 105 HB2 0.00 -0.16 0.21 -0.04 2.15 2.16 4caaA1 GLN 105 HB3 -0.01 0.15 0.04 -0.04 2.02 2.16 4caaA1 GLN 105 HG2 0.01 0.23 0.10 -0.04 2.40 2.70 4caaA1 GLN 105 HG3 0.01 -0.14 0.04 -0.04 2.39 2.27 4caaA1 GLN 105 HE21 -0.01 -0.15 0.02 -0.04 6.97 6.78 4caaA1 GLN 105 HE22 -0.02 0.31 0.11 -0.04 7.69 8.04 4caaA1 SER 106 H 0.03 0.16 -0.06 -0.55 8.46 8.03 4caaA1 SER 106 HA 0.02 0.09 0.58 -0.75 4.49 4.43 4caaA1 SER 106 HB2 0.04 -0.04 0.19 -0.04 3.95 4.10 4caaA1 SER 106 HB3 0.06 0.04 0.22 -0.04 3.93 4.20 4caaA1 SER 107 H 0.01 0.22 0.49 -0.55 8.46 8.64 4caaA1 SER 107 HA 0.01 0.13 0.85 -0.75 4.49 4.73 4caaA1 SER 107 HB2 0.01 0.10 0.06 -0.04 3.95 4.08 4caaA1 SER 107 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 4caaA1 ASP 108 H 0.00 0.12 0.13 -0.55 8.40 8.11 4caaA1 ASP 108 HA -0.00 0.06 0.48 -0.75 4.63 4.41 4caaA1 ASP 108 HB2 0.00 0.00 0.14 -0.04 2.71 2.82 4caaA1 ASP 108 HB3 0.00 -0.01 0.25 -0.04 2.70 2.90 4caaA1 GLU 109 H -0.01 0.27 0.25 -0.55 8.60 8.55 4caaA1 GLU 109 HA -0.00 -0.02 0.34 -0.75 4.29 3.85 4caaA1 GLU 109 HB2 0.01 0.22 0.15 -0.04 2.09 2.43 4caaA1 GLU 109 HB3 0.00 -0.01 -0.05 -0.04 1.99 1.89 4caaA1 GLU 109 HG2 0.02 0.09 -0.34 -0.04 2.34 2.06 4caaA1 GLU 109 HG3 0.01 -0.04 0.05 -0.04 2.34 2.33 4caaA1 LEU 110 H -0.03 0.47 0.28 -0.55 8.37 8.55 4caaA1 LEU 110 HA -0.13 0.11 0.80 -0.75 4.35 4.38 4caaA1 LEU 110 HB2 -0.25 -0.04 0.16 -0.04 1.64 1.47 4caaA1 LEU 110 HB3 -0.06 0.33 -0.08 -0.04 1.64 1.78 4caaA1 LEU 110 HG -0.08 0.00 -0.38 -0.04 1.64 1.14 4caaA1 LEU 110 HD13 -0.02 0.01 -0.26 -0.04 0.93 0.62 4caaA1 LEU 110 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 4caaA1 GLN 111 H -0.22 0.85 0.44 -0.55 8.47 9.00 4caaA1 GLN 111 HA 0.00 0.14 0.95 -0.75 4.36 4.69 4caaA1 GLN 111 HB2 -0.06 -0.01 0.25 -0.04 2.15 2.29 4caaA1 GLN 111 HB3 0.19 0.00 -0.05 -0.04 2.02 2.13 4caaA1 GLN 111 HG2 0.06 0.04 0.01 -0.04 2.40 2.47 4caaA1 GLN 111 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 4caaA1 GLN 111 HE21 0.09 -0.00 -0.04 -0.04 6.97 6.97 4caaA1 GLN 111 HE22 0.14 0.02 -0.04 -0.04 7.69 7.77 4caaA1 LEU 112 H 0.06 0.20 0.14 -0.55 8.37 8.23 4caaA1 LEU 112 HA 0.10 0.38 0.92 -0.75 4.35 5.00 4caaA1 LEU 112 HB2 0.18 0.04 -0.10 -0.04 1.64 1.72 4caaA1 LEU 112 HB3 0.07 -0.01 0.02 -0.04 1.64 1.67 4caaA1 LEU 112 HG 0.07 0.06 -0.17 -0.04 1.64 1.56 4caaA1 LEU 112 HD13 0.14 -0.00 -0.01 -0.04 0.93 1.02 4caaA1 LEU 112 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 4caaA1 SER 113 H 0.18 0.56 0.44 -0.55 8.46 9.09 4caaA1 SER 113 HA 0.06 0.18 0.76 -0.75 4.49 4.73 4caaA1 SER 113 HB2 0.08 0.05 0.16 -0.04 3.95 4.20 4caaA1 SER 113 HB3 0.11 0.00 -0.04 -0.04 3.93 3.96 4caaA1 MET 114 H -0.02 0.35 0.27 -0.55 8.47 8.53 4caaA1 MET 114 HA -0.23 0.35 1.11 -0.75 4.52 5.00 4caaA1 MET 114 HB2 -0.02 -0.05 -0.05 -0.04 2.15 1.99 4caaA1 MET 114 HB3 -0.03 0.02 0.07 -0.04 2.03 2.05 4caaA1 MET 114 HG2 -0.07 0.04 -0.21 -0.04 2.63 2.35 4caaA1 MET 114 HG3 -0.09 0.08 0.13 -0.04 2.56 2.64 4caaA1 MET 114 HE3 0.04 -0.02 -0.24 -0.04 2.10 1.85 4caaA1 GLY 115 H -0.69 0.37 0.40 -0.55 8.43 7.97 4caaA1 GLY 115 HA2 -0.10 0.26 1.01 -0.51 4.01 4.67 4caaA1 GLY 115 HA3 -0.22 -0.00 0.32 -0.51 4.01 3.59 4caaA1 ASN 116 H 0.03 0.43 0.31 -0.55 8.53 8.75 4caaA1 ASN 116 HA 0.14 0.23 1.19 -0.75 4.76 5.57 4caaA1 ASN 116 HB2 -0.13 0.39 0.08 -0.04 2.88 3.17 4caaA1 ASN 116 HB3 -0.19 -0.11 0.01 -0.04 2.79 2.46 4caaA1 ASN 116 HD21 0.07 -0.13 -0.04 -0.04 7.03 6.89 4caaA1 ASN 116 HD22 -0.04 0.55 0.15 -0.04 7.74 8.35 4caaA1 ALA 117 H 0.23 0.67 0.44 -0.55 8.40 9.20 4caaA1 ALA 117 HA -0.11 -0.02 0.72 -0.75 4.34 4.17 4caaA1 ALA 117 HB3 -0.27 0.01 -0.05 -0.04 1.41 1.05 4caaA1 MET 118 H -0.42 0.36 0.21 -0.55 8.47 8.07 4caaA1 MET 118 HA -0.01 0.29 1.01 -0.75 4.52 5.05 4caaA1 MET 118 HB2 -0.01 -0.04 -0.03 -0.04 2.15 2.04 4caaA1 MET 118 HB3 -0.03 0.02 -0.06 -0.04 2.03 1.92 4caaA1 MET 118 HG2 -0.04 0.08 0.11 -0.04 2.63 2.74 4caaA1 MET 118 HG3 -0.11 -0.09 0.32 -0.04 2.56 2.64 4caaA1 MET 118 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.99 4caaA1 PHE 119 H 0.33 0.47 0.23 -0.55 8.34 8.82 4caaA1 PHE 119 HA 0.11 0.17 0.85 -0.75 4.62 5.00 4caaA1 PHE 119 HB2 0.19 -0.08 0.20 -0.04 3.15 3.41 4caaA1 PHE 119 HB3 0.01 0.03 -0.00 -0.04 3.06 3.05 4caaA1 PHE 119 HD2 0.08 0.08 -0.06 -0.04 7.28 7.34 4caaA1 PHE 119 HE2 -0.12 0.04 -0.15 -0.04 7.38 7.10 4caaA1 PHE 119 HZ -0.50 0.04 -0.11 -0.04 7.32 6.70 4caaA1 VAL 120 H 0.09 0.28 0.13 -0.55 8.24 8.19 4caaA1 VAL 120 HA 0.27 0.12 1.05 -0.75 4.13 4.82 4caaA1 VAL 120 HB 0.10 -0.05 -0.02 -0.04 2.12 2.10 4caaA1 VAL 120 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.93 4caaA1 VAL 120 HG23 0.09 0.06 -0.10 -0.04 0.95 0.95 4caaA1 LYS 121 H 0.36 0.68 0.34 -0.55 8.42 9.25 4caaA1 LYS 121 HA 0.23 0.22 0.59 -0.75 4.32 4.61 4caaA1 LYS 121 HB2 0.37 0.10 0.26 -0.04 1.87 2.56 4caaA1 LYS 121 HB3 0.15 -0.01 0.21 -0.04 1.79 2.11 4caaA1 LYS 121 HG2 0.12 0.04 0.01 -0.04 1.46 1.60 4caaA1 LYS 121 HG3 0.12 -0.20 -0.22 -0.04 1.46 1.12 4caaA1 LYS 121 HD2 0.22 -0.00 0.25 -0.04 1.69 2.12 4caaA1 LYS 121 HD3 0.43 0.16 0.12 -0.04 1.68 2.35 4caaA1 LYS 121 HE2 0.09 -0.05 0.02 -0.04 2.99 3.01 4caaA1 LYS 121 HE3 0.13 -0.14 0.04 -0.04 2.99 2.97 4caaA1 GLU 122 H 0.03 0.37 0.18 -0.55 8.60 8.63 4caaA1 GLU 122 HA 0.04 0.04 0.32 -0.75 4.29 3.93 4caaA1 GLU 122 HB2 0.03 -0.07 0.02 -0.04 2.09 2.04 4caaA1 GLU 122 HB3 0.02 0.04 -0.10 -0.04 1.99 1.91 4caaA1 GLU 122 HG2 0.01 0.02 -0.18 -0.04 2.34 2.15 4caaA1 GLU 122 HG3 -0.02 -0.06 -0.56 -0.04 2.34 1.66 4caaA1 GLN 123 H 0.05 0.04 -0.33 -0.55 8.47 7.69 4caaA1 GLN 123 HA 0.03 0.22 0.95 -0.75 4.36 4.81 4caaA1 GLN 123 HB2 0.03 -0.02 0.14 -0.04 2.15 2.26 4caaA1 GLN 123 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 4caaA1 GLN 123 HG2 0.02 0.07 -0.10 -0.04 2.40 2.35 4caaA1 GLN 123 HG3 0.03 -0.12 -0.29 -0.04 2.39 1.96 4caaA1 GLN 123 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 4caaA1 GLN 123 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 4caaA1 LEU 124 H 0.04 0.41 -0.24 -0.55 8.37 8.03 4caaA1 LEU 124 HA 0.02 0.08 0.74 -0.75 4.35 4.43 4caaA1 LEU 124 HB2 0.04 -0.02 -0.08 -0.04 1.64 1.54 4caaA1 LEU 124 HB3 0.05 0.09 0.10 -0.04 1.64 1.84 4caaA1 LEU 124 HG 0.01 0.07 -0.28 -0.04 1.64 1.39 4caaA1 LEU 124 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 4caaA1 LEU 124 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 4caaA1 SER 125 H 0.02 0.10 0.03 -0.55 8.46 8.06 4caaA1 SER 125 HA 0.03 0.07 0.50 -0.75 4.49 4.34 4caaA1 SER 125 HB2 0.02 0.04 -0.02 -0.04 3.95 3.95 4caaA1 SER 125 HB3 0.02 -0.00 0.06 -0.04 3.93 3.96 4caaA1 LEU 126 H 0.04 0.18 0.20 -0.55 8.37 8.24 4caaA1 LEU 126 HA 0.02 0.24 0.94 -0.75 4.35 4.79 4caaA1 LEU 126 HB2 0.15 -0.05 0.01 -0.04 1.64 1.71 4caaA1 LEU 126 HB3 0.14 0.08 0.10 -0.04 1.64 1.92 4caaA1 LEU 126 HG 0.05 0.11 -0.26 -0.04 1.64 1.51 4caaA1 LEU 126 HD13 0.06 -0.03 0.03 -0.04 0.93 0.95 4caaA1 LEU 126 HD23 0.17 -0.03 -0.09 -0.04 0.89 0.91 4caaA1 LEU 127 H 0.04 0.51 0.21 -0.55 8.37 8.57 4caaA1 LEU 127 HA 0.04 0.02 0.35 -0.75 4.35 4.00 4caaA1 LEU 127 HB2 0.09 -0.02 0.05 -0.04 1.64 1.72 4caaA1 LEU 127 HB3 0.05 -0.10 0.05 -0.04 1.64 1.61 4caaA1 LEU 127 HG 0.01 0.05 -0.41 -0.04 1.64 1.25 4caaA1 LEU 127 HD13 0.04 0.04 -0.03 -0.04 0.93 0.94 4caaA1 LEU 127 HD23 0.01 0.00 -0.21 -0.04 0.89 0.66 4caaA1 ASP 128 H 0.04 0.14 0.18 -0.55 8.40 8.21 4caaA1 ASP 128 HA 0.03 0.13 0.37 -0.75 4.63 4.40 4caaA1 ASP 128 HB2 0.03 -0.07 0.16 -0.04 2.71 2.78 4caaA1 ASP 128 HB3 0.02 0.04 0.02 -0.04 2.70 2.73 4caaA1 ARG 129 H 0.05 0.08 -0.13 -0.55 8.46 7.91 4caaA1 ARG 129 HA 0.03 0.03 0.33 -0.75 4.34 3.98 4caaA1 ARG 129 HB2 0.08 0.01 0.08 -0.04 1.90 2.02 4caaA1 ARG 129 HB3 0.07 0.06 0.00 -0.04 1.80 1.89 4caaA1 ARG 129 HG2 0.04 -0.06 0.07 -0.04 1.67 1.68 4caaA1 ARG 129 HG3 0.05 0.05 0.04 -0.04 1.67 1.76 4caaA1 ARG 129 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 4caaA1 ARG 129 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 4caaA1 PHE 130 H 0.20 0.17 -0.27 -0.55 8.34 7.90 4caaA1 PHE 130 HA 0.01 0.02 0.32 -0.75 4.62 4.21 4caaA1 PHE 130 HB2 0.01 0.28 0.14 -0.04 3.15 3.53 4caaA1 PHE 130 HB3 0.00 0.08 0.12 -0.04 3.06 3.22 4caaA1 PHE 130 HD2 -0.01 0.05 -0.19 -0.04 7.28 7.10 4caaA1 PHE 130 HE2 -0.04 0.00 -0.17 -0.04 7.38 7.13 4caaA1 PHE 130 HZ -0.21 -0.01 -0.15 -0.04 7.32 6.91 4caaA1 THR 131 H 0.11 0.52 -0.11 -0.55 8.28 8.25 4caaA1 THR 131 HA -0.16 0.01 0.30 -0.75 4.39 3.78 4caaA1 THR 131 HB -0.00 0.04 0.01 -0.04 4.32 4.32 4caaA1 THR 131 HG23 -0.04 -0.02 0.02 -0.04 1.22 1.14 4caaA1 GLU 132 H -0.03 0.47 -0.43 -0.55 8.60 8.07 4caaA1 GLU 132 HA -0.06 0.08 0.66 -0.75 4.29 4.22 4caaA1 GLU 132 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 4caaA1 GLU 132 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.90 4caaA1 GLU 132 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 4caaA1 GLU 132 HG3 -0.02 0.00 -0.07 -0.04 2.34 2.21 4caaA1 ASP 133 H -0.05 0.77 0.21 -0.55 8.40 8.78 4caaA1 ASP 133 HA -0.07 -0.04 0.35 -0.75 4.63 4.12 4caaA1 ASP 133 HB2 -0.07 0.09 0.07 -0.04 2.71 2.76 4caaA1 ASP 133 HB3 -0.07 -0.05 0.05 -0.04 2.70 2.60 4caaA1 ALA 134 H -0.25 0.53 -0.42 -0.55 8.40 7.72 4caaA1 ALA 134 HA -0.21 0.03 0.40 -0.75 4.34 3.80 4caaA1 ALA 134 HB3 -0.37 0.03 -0.05 -0.04 1.41 0.98 4caaA1 LYS 135 H -0.14 0.39 -0.22 -0.55 8.42 7.89 4caaA1 LYS 135 HA -0.12 -0.23 0.62 -0.75 4.32 3.83 4caaA1 LYS 135 HB2 -0.10 0.07 0.15 -0.04 1.87 1.94 4caaA1 LYS 135 HB3 -0.09 0.09 0.24 -0.04 1.79 1.99 4caaA1 LYS 135 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.33 4caaA1 LYS 135 HG3 -0.06 -0.00 -0.22 -0.04 1.46 1.13 4caaA1 LYS 135 HD2 -0.07 -0.06 0.10 -0.04 1.69 1.62 4caaA1 LYS 135 HD3 -0.08 0.14 0.11 -0.04 1.68 1.81 4caaA1 LYS 135 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 4caaA1 LYS 135 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.92 4caaA1 ARG 136 H -0.09 0.62 0.02 -0.55 8.46 8.46 4caaA1 ARG 136 HA -0.07 0.09 0.51 -0.75 4.34 4.11 4caaA1 ARG 136 HB2 -0.05 -0.02 0.05 -0.04 1.90 1.83 4caaA1 ARG 136 HB3 -0.07 -0.09 0.11 -0.04 1.80 1.71 4caaA1 ARG 136 HG2 -0.06 0.04 -0.24 -0.04 1.67 1.37 4caaA1 ARG 136 HG3 -0.05 0.01 -0.00 -0.04 1.67 1.59 4caaA1 ARG 136 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 4caaA1 ARG 136 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.05 4caaA1 LEU 137 H -0.11 0.51 0.07 -0.55 8.37 8.29 4caaA1 LEU 137 HA -0.18 0.12 0.58 -0.75 4.35 4.12 4caaA1 LEU 137 HB2 -0.13 0.13 0.08 -0.04 1.64 1.67 4caaA1 LEU 137 HB3 -0.35 0.01 -0.01 -0.04 1.64 1.25 4caaA1 LEU 137 HG -0.08 -0.08 0.06 -0.04 1.64 1.51 4caaA1 LEU 137 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 4caaA1 LEU 137 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 4caaA1 TYR 138 H -0.12 0.26 -0.14 -0.55 8.29 7.73 4caaA1 TYR 138 HA -0.18 0.22 0.93 -0.75 4.56 4.77 4caaA1 TYR 138 HB2 -0.76 0.03 0.06 -0.04 3.06 2.34 4caaA1 TYR 138 HB3 -0.68 -0.05 0.08 -0.04 2.98 2.29 4caaA1 TYR 138 HD2 -0.28 0.02 -0.08 -0.04 7.15 6.77 4caaA1 TYR 138 HE2 -0.38 -0.07 -0.09 -0.04 6.85 6.27 4caaA1 GLY 139 H -0.13 0.09 -0.25 -0.55 8.43 7.60 4caaA1 GLY 139 HA2 -0.08 0.19 0.42 -0.51 4.01 4.03 4caaA1 GLY 139 HA3 -0.07 -0.00 0.43 -0.51 4.01 3.86 4caaA1 SER 140 H -0.15 0.08 0.01 -0.55 8.46 7.85 4caaA1 SER 140 HA -0.10 0.52 0.79 -0.75 4.49 4.95 4caaA1 SER 140 HB2 -0.29 0.08 -0.28 -0.04 3.95 3.42 4caaA1 SER 140 HB3 -0.13 -0.08 -0.34 -0.04 3.93 3.33 4caaA1 GLU 141 H -0.27 0.18 0.33 -0.55 8.60 8.30 4caaA1 GLU 141 HA -0.29 0.17 1.00 -0.75 4.29 4.42 4caaA1 GLU 141 HB2 -0.99 -0.08 -0.01 -0.04 2.09 0.97 4caaA1 GLU 141 HB3 -0.48 -0.01 0.05 -0.04 1.99 1.51 4caaA1 GLU 141 HG2 -0.09 0.10 -0.31 -0.04 2.34 2.00 4caaA1 GLU 141 HG3 -0.13 -0.12 -0.70 -0.04 2.34 1.36 4caaA1 ALA 142 H -0.39 0.25 0.14 -0.55 8.40 7.85 4caaA1 ALA 142 HA -0.32 0.41 1.07 -0.75 4.34 4.75 4caaA1 ALA 142 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 4caaA1 PHE 143 H -0.39 0.40 0.20 -0.55 8.34 8.01 4caaA1 PHE 143 HA -0.05 0.17 0.93 -0.75 4.62 4.91 4caaA1 PHE 143 HB2 -0.13 -0.07 0.03 -0.04 3.15 2.94 4caaA1 PHE 143 HB3 0.02 0.05 -0.05 -0.04 3.06 3.05 4caaA1 PHE 143 HD2 -0.72 0.00 -0.10 -0.04 7.28 6.42 4caaA1 PHE 143 HE2 -0.34 0.03 -0.07 -0.04 7.38 6.96 4caaA1 PHE 143 HZ 0.00 0.08 -0.06 -0.04 7.32 7.30 4caaA1 ALA 144 H 0.13 0.15 0.15 -0.55 8.40 8.28 4caaA1 ALA 144 HA 0.06 0.26 0.47 -0.75 4.34 4.38 4caaA1 ALA 144 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 4caaA1 THR 145 H -0.00 0.67 0.19 -0.55 8.28 8.58 4caaA1 THR 145 HA -0.13 0.17 0.89 -0.75 4.39 4.56 4caaA1 THR 145 HB -0.89 -0.02 -0.24 -0.04 4.32 3.12 4caaA1 THR 145 HG23 -0.55 -0.01 -0.20 -0.04 1.22 0.43 4caaA1 ASP 146 H -0.15 0.25 0.03 -0.55 8.40 7.99 4caaA1 ASP 146 HA -0.04 0.11 0.75 -0.75 4.63 4.70 4caaA1 ASP 146 HB2 -0.03 0.09 0.07 -0.04 2.71 2.80 4caaA1 ASP 146 HB3 -0.05 0.03 0.20 -0.04 2.70 2.84 4caaA1 PHE 147 H 0.00 0.39 -0.04 -0.55 8.34 8.14 4caaA1 PHE 147 HA 0.00 -0.01 0.14 -0.75 4.62 4.00 4caaA1 PHE 147 HB2 0.01 0.14 0.06 -0.04 3.15 3.32 4caaA1 PHE 147 HB3 0.01 0.06 0.03 -0.04 3.06 3.12 4caaA1 PHE 147 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 4caaA1 PHE 147 HE2 0.03 0.00 -0.22 -0.04 7.38 7.16 4caaA1 PHE 147 HZ 0.11 0.14 -0.05 -0.04 7.32 7.48 4caaA1 GLN 148 H 0.08 0.01 -0.59 -0.55 8.47 7.43 4caaA1 GLN 148 HA 0.07 0.13 0.36 -0.75 4.36 4.17 4caaA1 GLN 148 HB2 0.05 -0.02 0.06 -0.04 2.15 2.19 4caaA1 GLN 148 HB3 0.03 0.00 -0.08 -0.04 2.02 1.93 4caaA1 GLN 148 HG2 0.03 0.01 0.14 -0.04 2.40 2.54 4caaA1 GLN 148 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 4caaA1 GLN 148 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 4caaA1 GLN 148 HE22 0.02 -0.02 -0.16 -0.04 7.69 7.49 4caaA1 ASP 149 H 0.02 0.52 -0.35 -0.55 8.40 8.04 4caaA1 ASP 149 HA 0.01 0.17 0.78 -0.75 4.63 4.84 4caaA1 ASP 149 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 4caaA1 ASP 149 HB3 -0.02 0.00 0.21 -0.04 2.70 2.85 4caaA1 SER 150 H 0.04 0.39 -0.31 -0.55 8.46 8.04 4caaA1 SER 150 HA 0.08 -0.00 0.24 -0.75 4.49 4.05 4caaA1 SER 150 HB2 0.04 -0.03 0.09 -0.04 3.95 4.00 4caaA1 SER 150 HB3 0.04 -0.02 0.02 -0.04 3.93 3.92 4caaA1 ALA 151 H 0.01 0.08 -0.39 -0.55 8.40 7.56 4caaA1 ALA 151 HA 0.00 0.10 0.35 -0.75 4.34 4.04 4caaA1 ALA 151 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 4caaA1 ALA 152 H -0.01 0.21 -0.05 -0.55 8.40 8.00 4caaA1 ALA 152 HA -0.03 0.10 0.54 -0.75 4.34 4.19 4caaA1 ALA 152 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 4caaA1 ALA 153 H -0.04 0.66 -0.13 -0.55 8.40 8.35 4caaA1 ALA 153 HA -0.16 -0.01 0.29 -0.75 4.34 3.70 4caaA1 ALA 153 HB3 -0.09 0.02 -0.18 -0.04 1.41 1.13 4caaA1 LYS 154 H -0.01 0.61 -0.18 -0.55 8.42 8.29 4caaA1 LYS 154 HA -0.03 -0.06 0.22 -0.75 4.32 3.70 4caaA1 LYS 154 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.82 4caaA1 LYS 154 HB3 -0.01 0.16 0.06 -0.04 1.79 1.96 4caaA1 LYS 154 HG2 -0.01 -0.07 -0.25 -0.04 1.46 1.08 4caaA1 LYS 154 HG3 0.00 -0.08 -0.13 -0.04 1.46 1.21 4caaA1 LYS 154 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 4caaA1 LYS 154 HD3 0.00 0.22 -0.12 -0.04 1.68 1.74 4caaA1 LYS 154 HE2 0.02 -0.16 -0.57 -0.04 2.99 2.24 4caaA1 LYS 154 HE3 0.01 0.02 -0.15 -0.04 2.99 2.83 4caaA1 LYS 155 H -0.04 0.29 -0.48 -0.55 8.42 7.63 4caaA1 LYS 155 HA -0.04 -0.01 0.31 -0.75 4.32 3.83 4caaA1 LYS 155 HB2 -0.03 0.08 0.14 -0.04 1.87 2.03 4caaA1 LYS 155 HB3 -0.05 0.19 0.23 -0.04 1.79 2.12 4caaA1 LYS 155 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.34 4caaA1 LYS 155 HG3 -0.04 -0.01 -0.26 -0.04 1.46 1.11 4caaA1 LYS 155 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 4caaA1 LYS 155 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 4caaA1 LYS 155 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 4caaA1 LYS 155 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 4caaA1 LEU 156 H -0.10 0.61 -0.04 -0.55 8.37 8.29 4caaA1 LEU 156 HA -0.07 0.00 0.30 -0.75 4.35 3.82 4caaA1 LEU 156 HB2 -0.10 0.02 0.11 -0.04 1.64 1.63 4caaA1 LEU 156 HB3 -0.21 0.07 0.15 -0.04 1.64 1.61 4caaA1 LEU 156 HG -0.10 -0.03 -0.27 -0.04 1.64 1.20 4caaA1 LEU 156 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 4caaA1 LEU 156 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 4caaA1 ILE 157 H -0.32 0.48 -0.14 -0.55 8.25 7.73 4caaA1 ILE 157 HA -0.57 -0.01 0.28 -0.75 4.18 3.13 4caaA1 ILE 157 HB -0.22 0.13 0.05 -0.04 1.89 1.81 4caaA1 ILE 157 HG12 -2.26 -0.03 -0.04 -0.04 1.49 -0.89 4caaA1 ILE 157 HG13 -0.90 0.05 -0.01 -0.04 1.21 0.32 4caaA1 ILE 157 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 4caaA1 ILE 157 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 4caaA1 ASN 158 H -0.08 0.76 -0.11 -0.55 8.53 8.56 4caaA1 ASN 158 HA 0.01 -0.09 0.48 -0.75 4.76 4.40 4caaA1 ASN 158 HB2 -0.03 0.25 0.16 -0.04 2.88 3.22 4caaA1 ASN 158 HB3 -0.02 -0.07 0.04 -0.04 2.79 2.71 4caaA1 ASN 158 HD21 -0.00 0.33 -0.01 -0.04 7.03 7.31 4caaA1 ASN 158 HD22 -0.02 0.08 -0.15 -0.04 7.74 7.61 4caaA1 ASP 159 H -0.03 0.66 -0.19 -0.55 8.40 8.29 4caaA1 ASP 159 HA -0.03 0.01 0.56 -0.75 4.63 4.42 4caaA1 ASP 159 HB2 -0.02 0.16 0.11 -0.04 2.71 2.92 4caaA1 ASP 159 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.61 4caaA1 TYR 160 H 0.13 0.43 -0.14 -0.55 8.29 8.16 4caaA1 TYR 160 HA -0.02 0.08 0.50 -0.75 4.56 4.37 4caaA1 TYR 160 HB2 0.16 -0.00 0.01 -0.04 3.06 3.18 4caaA1 TYR 160 HB3 0.17 0.12 0.08 -0.04 2.98 3.32 4caaA1 TYR 160 HD2 0.19 0.01 -0.17 -0.04 7.15 7.14 4caaA1 TYR 160 HE2 0.37 0.03 -0.18 -0.04 6.85 7.03 4caaA1 VAL 161 H 0.09 0.36 -0.19 -0.55 8.24 7.95 4caaA1 VAL 161 HA -0.31 0.09 0.52 -0.75 4.13 3.68 4caaA1 VAL 161 HB 0.04 0.08 0.14 -0.04 2.12 2.34 4caaA1 VAL 161 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 4caaA1 VAL 161 HG23 0.24 0.01 -0.04 -0.04 0.95 1.13 4caaA1 LYS 162 H -0.06 0.57 0.00 -0.55 8.42 8.38 4caaA1 LYS 162 HA -0.08 -0.02 0.24 -0.75 4.32 3.71 4caaA1 LYS 162 HB2 -0.04 0.09 0.11 -0.04 1.87 1.99 4caaA1 LYS 162 HB3 -0.06 0.03 0.12 -0.04 1.79 1.84 4caaA1 LYS 162 HG2 -0.07 0.02 -0.20 -0.04 1.46 1.18 4caaA1 LYS 162 HG3 -0.05 -0.08 -0.12 -0.04 1.46 1.17 4caaA1 LYS 162 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 4caaA1 LYS 162 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 4caaA1 LYS 162 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.88 4caaA1 LYS 162 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.84 4caaA1 ASN 163 H -0.15 0.35 -0.53 -0.55 8.53 7.65 4caaA1 ASN 163 HA -0.16 0.01 0.29 -0.75 4.76 4.15 4caaA1 ASN 163 HB2 -0.11 0.07 0.13 -0.04 2.88 2.93 4caaA1 ASN 163 HB3 -0.21 0.02 0.17 -0.04 2.79 2.73 4caaA1 ASN 163 HD21 -0.08 -0.01 -0.05 -0.04 7.03 6.85 4caaA1 ASN 163 HD22 -0.10 -0.03 -0.01 -0.04 7.74 7.57 4caaA1 GLY 164 H -0.58 0.50 -0.17 -0.55 8.43 7.65 4caaA1 GLY 164 HA2 -0.36 0.02 0.28 -0.51 4.01 3.44 4caaA1 GLY 164 HA3 -1.40 0.03 0.27 -0.51 4.01 2.40 4caaA1 THR 165 H -0.32 0.50 -0.51 -0.55 8.28 7.40 4caaA1 THR 165 HA 0.02 0.20 0.81 -0.75 4.39 4.67 4caaA1 THR 165 HB 0.14 -0.07 0.13 -0.04 4.32 4.48 4caaA1 THR 165 HG23 0.07 0.02 -0.12 -0.04 1.22 1.15 4caaA1 ARG 166 H -0.34 0.58 -0.39 -0.55 8.46 7.76 4caaA1 ARG 166 HA -0.26 0.06 0.32 -0.75 4.34 3.71 4caaA1 ARG 166 HB2 -0.80 0.10 -0.28 -0.04 1.90 0.88 4caaA1 ARG 166 HB3 -0.26 -0.05 0.17 -0.04 1.80 1.62 4caaA1 ARG 166 HG2 -0.65 -0.04 -0.07 -0.04 1.67 0.86 4caaA1 ARG 166 HG3 -0.35 -0.01 0.00 -0.04 1.67 1.27 4caaA1 ARG 166 HD2 -0.49 0.18 -0.09 -0.04 3.22 2.78 4caaA1 ARG 166 HD3 -1.52 -0.03 -0.29 -0.04 3.22 1.34 4caaA1 GLY 167 H -0.13 0.75 -0.16 -0.55 8.43 8.34 4caaA1 GLY 167 HA2 -0.06 -0.08 0.14 -0.51 4.01 3.50 4caaA1 GLY 167 HA3 -0.05 0.06 0.24 -0.51 4.01 3.75 4caaA1 LYS 168 H 0.01 0.22 -0.28 -0.55 8.42 7.82 4caaA1 LYS 168 HA 0.04 0.20 0.70 -0.75 4.32 4.51 4caaA1 LYS 168 HB2 0.13 0.00 -0.03 -0.04 1.87 1.93 4caaA1 LYS 168 HB3 0.09 -0.06 -0.11 -0.04 1.79 1.67 4caaA1 LYS 168 HG2 0.10 -0.02 -0.15 -0.04 1.46 1.35 4caaA1 LYS 168 HG3 0.16 0.21 -0.18 -0.04 1.46 1.60 4caaA1 LYS 168 HD2 0.23 0.00 -0.13 -0.04 1.69 1.75 4caaA1 LYS 168 HD3 0.24 0.00 -0.14 -0.04 1.68 1.74 4caaA1 LYS 168 HE2 0.09 -0.03 -0.17 -0.04 2.99 2.84 4caaA1 LYS 168 HE3 0.10 -0.02 -0.16 -0.04 2.99 2.87 4caaA1 ILE 169 H 0.02 0.08 -0.17 -0.55 8.25 7.63 4caaA1 ILE 169 HA 0.02 0.23 0.68 -0.75 4.18 4.35 4caaA1 ILE 169 HB 0.02 -0.02 -0.06 -0.04 1.89 1.79 4caaA1 ILE 169 HG12 0.07 -0.02 -0.26 -0.04 1.49 1.24 4caaA1 ILE 169 HG13 0.07 -0.04 -0.29 -0.04 1.21 0.91 4caaA1 ILE 169 HG23 0.03 -0.02 -0.27 -0.04 0.93 0.63 4caaA1 ILE 169 HD13 0.03 0.05 -0.39 -0.04 0.88 0.53 4caaA1 THR 170 H 0.01 0.33 -0.14 -0.55 8.28 7.92 4caaA1 THR 170 HA -0.01 0.09 0.71 -0.75 4.39 4.43 4caaA1 THR 170 HB -0.00 -0.01 -0.09 -0.04 4.32 4.17 4caaA1 THR 170 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 4caaA1 ASP 171 H -0.00 0.11 0.04 -0.55 8.40 8.00 4caaA1 ASP 171 HA 0.00 -0.02 0.24 -0.75 4.63 4.10 4caaA1 ASP 171 HB2 0.00 0.21 -0.13 -0.04 2.71 2.75 4caaA1 ASP 171 HB3 0.00 0.02 -0.05 -0.04 2.70 2.64 4caaA1 LEU 172 H 0.02 0.05 -0.10 -0.55 8.37 7.79 4caaA1 LEU 172 HA 0.03 0.14 0.39 -0.75 4.35 4.16 4caaA1 LEU 172 HB2 0.06 0.06 -0.09 -0.04 1.64 1.63 4caaA1 LEU 172 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 4caaA1 LEU 172 HG 0.08 -0.03 -0.34 -0.04 1.64 1.31 4caaA1 LEU 172 HD13 0.09 0.02 -0.12 -0.04 0.93 0.87 4caaA1 LEU 172 HD23 0.14 -0.01 -0.21 -0.04 0.89 0.77 4caaA1 ILE 173 H 0.03 0.04 -0.10 -0.55 8.25 7.67 4caaA1 ILE 173 HA 0.04 0.05 0.42 -0.75 4.18 3.93 4caaA1 ILE 173 HB 0.01 0.02 0.07 -0.04 1.89 1.95 4caaA1 ILE 173 HG12 0.03 -0.07 -0.08 -0.04 1.49 1.33 4caaA1 ILE 173 HG13 -0.00 0.01 -0.08 -0.04 1.21 1.09 4caaA1 ILE 173 HG23 0.03 0.00 -0.26 -0.04 0.93 0.65 4caaA1 ILE 173 HD13 0.06 0.01 -0.12 -0.04 0.88 0.79 4caaA1 LYS 174 H 0.03 0.19 0.16 -0.55 8.42 8.24 4caaA1 LYS 174 HA 0.01 0.12 0.45 -0.75 4.32 4.15 4caaA1 LYS 174 HB2 0.01 0.12 0.05 -0.04 1.87 2.02 4caaA1 LYS 174 HB3 0.02 -0.09 0.10 -0.04 1.79 1.77 4caaA1 LYS 174 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.27 4caaA1 LYS 174 HG3 0.01 0.04 -0.00 -0.04 1.46 1.47 4caaA1 LYS 174 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 4caaA1 LYS 174 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 4caaA1 LYS 174 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 4caaA1 LYS 174 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 4caaA1 ASP 175 H 0.02 0.14 0.06 -0.55 8.40 8.07 4caaA1 ASP 175 HA 0.01 0.21 0.74 -0.75 4.63 4.84 4caaA1 ASP 175 HB2 0.02 -0.04 -0.05 -0.04 2.71 2.60 4caaA1 ASP 175 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.62 4caaA1 LEU 176 H 0.02 0.24 0.01 -0.55 8.37 8.09 4caaA1 LEU 176 HA 0.02 0.09 0.79 -0.75 4.35 4.50 4caaA1 LEU 176 HB2 0.04 0.01 -0.26 -0.04 1.64 1.39 4caaA1 LEU 176 HB3 0.06 -0.01 0.07 -0.04 1.64 1.72 4caaA1 LEU 176 HG 0.12 0.11 -0.11 -0.04 1.64 1.72 4caaA1 LEU 176 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 4caaA1 LEU 176 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 4caaA1 ASP 177 H -0.01 0.12 0.04 -0.55 8.40 8.01 4caaA1 ASP 177 HA 0.00 0.07 0.38 -0.75 4.63 4.32 4caaA1 ASP 177 HB2 -0.02 0.06 0.08 -0.04 2.71 2.78 4caaA1 ASP 177 HB3 -0.05 -0.02 -0.06 -0.04 2.70 2.52 4caaA1 SER 178 H 0.00 0.13 0.20 -0.55 8.46 8.24 4caaA1 SER 178 HA 0.04 0.23 0.60 -0.75 4.49 4.61 4caaA1 SER 178 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 4caaA1 SER 178 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 4caaA1 GLN 179 H -0.01 0.03 -0.07 -0.55 8.47 7.87 4caaA1 GLN 179 HA -0.01 0.17 0.48 -0.75 4.36 4.25 4caaA1 GLN 179 HB2 -0.02 0.04 0.14 -0.04 2.15 2.27 4caaA1 GLN 179 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 4caaA1 GLN 179 HG2 -0.03 -0.10 -0.08 -0.04 2.40 2.14 4caaA1 GLN 179 HG3 -0.05 -0.06 -0.17 -0.04 2.39 2.07 4caaA1 GLN 179 HE21 -0.01 0.06 -0.02 -0.04 6.97 6.96 4caaA1 GLN 179 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.61 4caaA1 THR 180 H -0.08 0.19 -1.00 -0.55 8.28 6.84 4caaA1 THR 180 HA -0.22 0.01 0.43 -0.75 4.39 3.86 4caaA1 THR 180 HB -0.45 0.05 -0.04 -0.04 4.32 3.84 4caaA1 THR 180 HG23 -0.72 -0.00 -0.12 -0.04 1.22 0.33 4caaA1 MET 181 H -0.28 0.48 0.44 -0.55 8.47 8.56 4caaA1 MET 181 HA -0.09 0.15 0.95 -0.75 4.52 4.77 4caaA1 MET 181 HB2 -0.11 0.05 -0.04 -0.04 2.15 2.01 4caaA1 MET 181 HB3 -0.05 -0.02 -0.01 -0.04 2.03 1.90 4caaA1 MET 181 HG2 -0.08 0.10 -0.14 -0.04 2.63 2.47 4caaA1 MET 181 HG3 -0.06 -0.01 -0.08 -0.04 2.56 2.37 4caaA1 MET 181 HE3 0.00 0.03 -0.08 -0.04 2.10 2.01 4caaA1 MET 182 H -0.30 0.45 0.33 -0.55 8.47 8.40 4caaA1 MET 182 HA 0.20 0.23 0.41 -0.75 4.52 4.61 4caaA1 MET 182 HB2 0.12 0.01 -0.00 -0.04 2.15 2.24 4caaA1 MET 182 HB3 0.10 0.15 0.22 -0.04 2.03 2.46 4caaA1 MET 182 HG2 -0.05 -0.06 -0.23 -0.04 2.63 2.24 4caaA1 MET 182 HG3 -0.05 -0.04 -0.23 -0.04 2.56 2.21 4caaA1 MET 182 HE3 0.03 0.00 -0.19 -0.04 2.10 1.90 4caaA1 VAL 183 H 0.29 0.42 0.20 -0.55 8.24 8.60 4caaA1 VAL 183 HA 0.03 0.30 0.98 -0.75 4.13 4.69 4caaA1 VAL 183 HB 0.30 -0.04 0.07 -0.04 2.12 2.41 4caaA1 VAL 183 HG13 0.12 0.01 -0.25 -0.04 0.97 0.82 4caaA1 VAL 183 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.76 4caaA1 LEU 184 H -0.00 0.35 0.31 -0.55 8.37 8.48 4caaA1 LEU 184 HA -0.00 0.25 1.07 -0.75 4.35 4.91 4caaA1 LEU 184 HB2 -0.16 -0.09 0.19 -0.04 1.64 1.53 4caaA1 LEU 184 HB3 -0.40 0.12 0.09 -0.04 1.64 1.41 4caaA1 LEU 184 HG -0.20 -0.08 -0.06 -0.04 1.64 1.26 4caaA1 LEU 184 HD13 -0.46 0.00 -0.07 -0.04 0.93 0.36 4caaA1 LEU 184 HD23 -0.69 0.01 -0.08 -0.04 0.89 0.10 4caaA1 VAL 185 H 0.20 0.82 0.45 -0.55 8.24 9.16 4caaA1 VAL 185 HA 0.21 0.31 1.18 -0.75 4.13 5.08 4caaA1 VAL 185 HB 0.28 -0.09 -0.06 -0.04 2.12 2.20 4caaA1 VAL 185 HG13 0.49 -0.02 -0.12 -0.04 0.97 1.29 4caaA1 VAL 185 HG23 0.40 0.02 -0.07 -0.04 0.95 1.26 4caaA1 ASN 186 H 0.25 0.61 0.52 -0.55 8.53 9.37 4caaA1 ASN 186 HA 0.18 0.48 0.99 -0.75 4.76 5.65 4caaA1 ASN 186 HB2 0.15 0.01 0.06 -0.04 2.88 3.05 4caaA1 ASN 186 HB3 0.16 -0.06 0.16 -0.04 2.79 3.02 4caaA1 ASN 186 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 4caaA1 ASN 186 HD22 0.04 0.08 0.00 -0.04 7.74 7.83 4caaA1 TYR 187 H -0.14 0.45 0.42 -0.55 8.29 8.47 4caaA1 TYR 187 HA 0.15 0.07 0.70 -0.75 4.56 4.73 4caaA1 TYR 187 HB2 0.10 0.08 0.19 -0.04 3.06 3.39 4caaA1 TYR 187 HB3 0.15 0.00 -0.05 -0.04 2.98 3.04 4caaA1 TYR 187 HD2 0.13 0.02 -0.38 -0.04 7.15 6.87 4caaA1 TYR 187 HE2 -0.09 0.08 -0.14 -0.04 6.85 6.66 4caaA1 ILE 188 H 0.26 0.64 0.41 -0.55 8.25 9.01 4caaA1 ILE 188 HA 0.09 0.40 1.12 -0.75 4.18 5.04 4caaA1 ILE 188 HB 0.05 -0.02 -0.04 -0.04 1.89 1.84 4caaA1 ILE 188 HG12 0.06 0.02 -0.27 -0.04 1.49 1.26 4caaA1 ILE 188 HG13 0.06 0.16 0.02 -0.04 1.21 1.41 4caaA1 ILE 188 HG23 0.11 -0.06 0.02 -0.04 0.93 0.95 4caaA1 ILE 188 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 4caaA1 PHE 189 H 0.27 0.64 0.43 -0.55 8.34 9.13 4caaA1 PHE 189 HA 0.11 0.15 1.03 -0.75 4.62 5.16 4caaA1 PHE 189 HB2 0.14 0.11 0.11 -0.04 3.15 3.47 4caaA1 PHE 189 HB3 0.11 -0.08 0.16 -0.04 3.06 3.21 4caaA1 PHE 189 HD2 0.03 -0.07 -0.06 -0.04 7.28 7.14 4caaA1 PHE 189 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.20 4caaA1 PHE 189 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 4caaA1 PHE 190 H -0.62 0.46 0.30 -0.55 8.34 7.93 4caaA1 PHE 190 HA -0.30 0.33 0.96 -0.75 4.62 4.85 4caaA1 PHE 190 HB2 -0.18 -0.03 -0.11 -0.04 3.15 2.79 4caaA1 PHE 190 HB3 -0.27 0.02 0.11 -0.04 3.06 2.88 4caaA1 PHE 190 HD2 -0.26 -0.03 -0.02 -0.04 7.28 6.93 4caaA1 PHE 190 HE2 -0.54 0.01 -0.16 -0.04 7.38 6.65 4caaA1 PHE 190 HZ -0.70 -0.02 -0.20 -0.04 7.32 6.36 4caaA1 LYS 191 H -0.63 0.82 0.33 -0.55 8.42 8.39 4caaA1 LYS 191 HA -0.60 0.27 1.11 -0.75 4.32 4.35 4caaA1 LYS 191 HB2 -0.46 -0.01 -0.12 -0.04 1.87 1.24 4caaA1 LYS 191 HB3 -0.17 -0.12 0.21 -0.04 1.79 1.66 4caaA1 LYS 191 HG2 -0.15 -0.06 -0.11 -0.04 1.46 1.09 4caaA1 LYS 191 HG3 -0.18 0.27 0.11 -0.04 1.46 1.62 4caaA1 LYS 191 HD2 0.19 0.01 -0.04 -0.04 1.69 1.80 4caaA1 LYS 191 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 4caaA1 LYS 191 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 4caaA1 LYS 191 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 4caaA1 ALA 192 H -0.69 0.38 0.17 -0.55 8.40 7.72 4caaA1 ALA 192 HA -0.28 0.10 1.03 -0.75 4.34 4.43 4caaA1 ALA 192 HB3 -0.53 0.02 -0.06 -0.04 1.41 0.80 4caaA1 LYS 193 H -0.09 0.16 0.29 -0.55 8.42 8.24 4caaA1 LYS 193 HA -0.11 0.20 0.66 -0.75 4.32 4.31 4caaA1 LYS 193 HB2 0.07 -0.04 0.17 -0.04 1.87 2.03 4caaA1 LYS 193 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.93 4caaA1 LYS 193 HG2 0.02 -0.03 0.25 -0.04 1.46 1.65 4caaA1 LYS 193 HG3 0.05 0.03 0.08 -0.04 1.46 1.58 4caaA1 LYS 193 HD2 0.01 -0.05 0.09 -0.04 1.69 1.70 4caaA1 LYS 193 HD3 -0.03 -0.04 0.16 -0.04 1.68 1.73 4caaA1 LYS 193 HE2 -0.00 -0.07 0.07 -0.04 2.99 2.94 4caaA1 LYS 193 HE3 -0.01 0.30 0.20 -0.04 2.99 3.44 4caaA1 TRP 194 H 0.15 0.02 -0.03 -0.55 7.97 7.56 4caaA1 TRP 194 HA 0.06 0.18 0.43 -0.75 4.62 4.54 4caaA1 TRP 194 HB2 0.02 -0.03 -0.08 -0.04 3.23 3.10 4caaA1 TRP 194 HB3 -0.06 -0.18 -0.01 -0.04 3.23 2.94 4caaA1 TRP 194 HD1 0.19 0.04 -0.13 -0.04 7.22 7.29 4caaA1 TRP 194 HE1 0.34 0.20 0.07 -0.04 10.20 10.76 4caaA1 TRP 194 HE3 -0.27 0.18 -0.22 -0.04 7.59 7.24 4caaA1 TRP 194 HZ2 0.28 0.01 -0.03 -0.04 7.44 7.66 4caaA1 TRP 194 HZ3 -0.42 0.10 -0.13 -0.04 7.13 6.64 4caaA1 TRP 194 HH2 0.38 -0.02 -0.07 -0.04 7.19 7.44 4caaA1 GLU 195 H 0.26 0.10 0.13 -0.55 8.60 8.54 4caaA1 GLU 195 HA 0.11 0.18 0.80 -0.75 4.29 4.63 4caaA1 GLU 195 HB2 0.12 0.19 -0.32 -0.04 2.09 2.04 4caaA1 GLU 195 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.92 4caaA1 GLU 195 HG2 0.06 -0.03 0.08 -0.04 2.34 2.40 4caaA1 GLU 195 HG3 0.08 0.01 -0.06 -0.04 2.34 2.32 4caaA1 MET 196 H 0.02 0.00 -0.14 -0.55 8.47 7.81 4caaA1 MET 196 HA -0.05 0.14 0.63 -0.75 4.52 4.49 4caaA1 MET 196 HB2 -0.21 -0.08 0.15 -0.04 2.15 1.97 4caaA1 MET 196 HB3 -0.21 0.05 0.14 -0.04 2.03 1.97 4caaA1 MET 196 HG2 -0.05 0.03 0.10 -0.04 2.63 2.66 4caaA1 MET 196 HG3 -0.03 0.04 -0.26 -0.04 2.56 2.27 4caaA1 MET 196 HE3 -0.01 0.02 0.03 -0.04 2.10 2.09 4caaA1 PRO 197 HA 0.02 0.02 0.58 -0.51 4.44 4.54 4caaA1 PRO 197 HB2 0.07 0.01 -0.00 -0.04 2.28 2.31 4caaA1 PRO 197 HB3 0.19 0.13 0.24 -0.04 2.02 2.55 4caaA1 PRO 197 HG2 0.09 0.04 -0.00 -0.04 2.03 2.11 4caaA1 PRO 197 HG3 0.18 -0.03 -0.08 -0.04 2.03 2.06 4caaA1 PRO 197 HD2 0.01 0.11 0.06 -0.04 3.68 3.81 4caaA1 PRO 197 HD3 0.05 0.16 -0.37 -0.04 3.65 3.45 4caaA1 PHE 198 H 0.26 0.37 0.35 -0.55 8.34 8.77 4caaA1 PHE 198 HA -0.09 0.22 0.80 -0.75 4.62 4.79 4caaA1 PHE 198 HB2 0.04 -0.12 0.19 -0.04 3.15 3.22 4caaA1 PHE 198 HB3 -0.05 -0.05 0.09 -0.04 3.06 3.01 4caaA1 PHE 198 HD2 -0.12 0.28 0.07 -0.04 7.28 7.47 4caaA1 PHE 198 HE2 -0.61 -0.01 -0.24 -0.04 7.38 6.47 4caaA1 PHE 198 HZ -0.49 -0.02 -0.18 -0.04 7.32 6.59 4caaA1 ASP 199 H 0.09 0.21 0.15 -0.55 8.40 8.30 4caaA1 ASP 199 HA 0.07 0.23 0.81 -0.75 4.63 4.99 4caaA1 ASP 199 HB2 0.03 0.10 0.04 -0.04 2.71 2.84 4caaA1 ASP 199 HB3 0.04 -0.03 0.17 -0.04 2.70 2.84 4caaA1 PRO 200 HA 0.02 0.03 0.33 -0.51 4.44 4.31 4caaA1 PRO 200 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 4caaA1 PRO 200 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 4caaA1 PRO 200 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 4caaA1 PRO 200 HG3 0.05 0.00 0.08 -0.04 2.03 2.13 4caaA1 PRO 200 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 4caaA1 PRO 200 HD3 0.08 0.36 0.28 -0.04 3.65 4.33 4caaA1 GLN 201 H 0.02 0.05 -0.45 -0.55 8.47 7.55 4caaA1 GLN 201 HA 0.00 0.07 0.37 -0.75 4.36 4.04 4caaA1 GLN 201 HB2 0.03 -0.03 0.07 -0.04 2.15 2.17 4caaA1 GLN 201 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 4caaA1 GLN 201 HG2 0.08 0.05 -0.10 -0.04 2.40 2.39 4caaA1 GLN 201 HG3 0.05 -0.01 0.06 -0.04 2.39 2.45 4caaA1 GLN 201 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.94 4caaA1 GLN 201 HE22 0.06 0.02 -0.03 -0.04 7.69 7.69 4caaA1 ASP 202 H 0.01 0.67 -0.20 -0.55 8.40 8.34 4caaA1 ASP 202 HA 0.16 0.18 0.72 -0.75 4.63 4.94 4caaA1 ASP 202 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 4caaA1 ASP 202 HB3 0.09 -0.04 0.11 -0.04 2.70 2.82 4caaA1 THR 203 H -0.17 0.34 -0.17 -0.55 8.28 7.74 4caaA1 THR 203 HA -0.08 0.28 0.60 -0.75 4.39 4.44 4caaA1 THR 203 HB -0.11 0.08 0.11 -0.04 4.32 4.36 4caaA1 THR 203 HG23 -0.03 -0.02 -0.27 -0.04 1.22 0.86 4caaA1 HIS 204 H 0.05 0.48 0.31 -0.55 8.41 8.71 4caaA1 HIS 204 HA 0.04 0.10 0.75 -0.75 4.63 4.77 4caaA1 HIS 204 HB2 0.06 0.02 -0.04 -0.04 3.26 3.26 4caaA1 HIS 204 HB3 0.04 -0.01 0.00 -0.04 3.20 3.19 4caaA1 HIS 204 HD2 0.03 -0.11 0.05 -0.04 6.97 6.90 4caaA1 HIS 204 HE1 0.06 -0.05 -0.00 -0.04 7.75 7.71 4caaA1 GLN 205 H 0.14 0.13 0.12 -0.55 8.47 8.32 4caaA1 GLN 205 HA 0.07 0.08 0.22 -0.75 4.36 3.98 4caaA1 GLN 205 HB2 0.07 -0.01 0.13 -0.04 2.15 2.30 4caaA1 GLN 205 HB3 0.06 -0.00 -0.07 -0.04 2.02 1.97 4caaA1 GLN 205 HG2 0.07 -0.01 0.05 -0.04 2.40 2.47 4caaA1 GLN 205 HG3 0.05 0.01 -0.01 -0.04 2.39 2.40 4caaA1 GLN 205 HE21 0.04 0.02 -0.08 -0.04 6.97 6.91 4caaA1 GLN 205 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 4caaA1 SER 206 H 0.06 0.61 0.45 -0.55 8.46 9.03 4caaA1 SER 206 HA -0.00 0.09 0.73 -0.75 4.49 4.55 4caaA1 SER 206 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 4caaA1 SER 206 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 4caaA1 ARG 207 H -0.12 0.10 0.16 -0.55 8.46 8.04 4caaA1 ARG 207 HA -0.05 0.27 0.63 -0.75 4.34 4.43 4caaA1 ARG 207 HB2 -0.43 -0.02 0.11 -0.04 1.90 1.52 4caaA1 ARG 207 HB3 -0.91 -0.01 -0.09 -0.04 1.80 0.75 4caaA1 ARG 207 HG2 -0.62 0.01 -0.08 -0.04 1.67 0.94 4caaA1 ARG 207 HG3 -0.31 -0.03 0.00 -0.04 1.67 1.28 4caaA1 ARG 207 HD2 -0.56 -0.00 -0.00 -0.04 3.22 2.61 4caaA1 ARG 207 HD3 -1.60 0.01 -0.06 -0.04 3.22 1.53 4caaA1 PHE 208 H 0.09 0.64 0.41 -0.55 8.34 8.92 4caaA1 PHE 208 HA -0.01 0.15 0.76 -0.75 4.62 4.77 4caaA1 PHE 208 HB2 0.01 0.05 -0.03 -0.04 3.15 3.13 4caaA1 PHE 208 HB3 0.02 -0.06 0.08 -0.04 3.06 3.06 4caaA1 PHE 208 HD2 0.04 -0.06 -0.34 -0.04 7.28 6.88 4caaA1 PHE 208 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 4caaA1 PHE 208 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 4caaA1 TYR 209 H -0.22 0.20 0.04 -0.55 8.29 7.75 4caaA1 TYR 209 HA 0.22 0.12 1.02 -0.75 4.56 5.16 4caaA1 TYR 209 HB2 -0.14 -0.03 0.11 -0.04 3.06 2.95 4caaA1 TYR 209 HB3 0.04 0.13 -0.08 -0.04 2.98 3.04 4caaA1 TYR 209 HD2 0.06 0.07 -0.11 -0.04 7.15 7.13 4caaA1 TYR 209 HE2 -0.27 0.02 -0.07 -0.04 6.85 6.49 4caaA1 LEU 210 H 0.28 0.28 0.30 -0.55 8.37 8.68 4caaA1 LEU 210 HA 0.32 0.06 0.44 -0.75 4.35 4.41 4caaA1 LEU 210 HB2 0.14 -0.03 0.01 -0.04 1.64 1.73 4caaA1 LEU 210 HB3 0.12 -0.01 0.04 -0.04 1.64 1.76 4caaA1 LEU 210 HG 0.18 -0.00 -0.06 -0.04 1.64 1.71 4caaA1 LEU 210 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.89 4caaA1 LEU 210 HD23 0.19 0.00 -0.08 -0.04 0.89 0.96 4caaA1 SER 211 H 0.23 0.62 0.06 -0.55 8.46 8.82 4caaA1 SER 211 HA 0.09 0.13 0.44 -0.75 4.49 4.39 4caaA1 SER 211 HB2 0.06 -0.09 0.13 -0.04 3.95 4.01 4caaA1 SER 211 HB3 0.08 0.20 -0.12 -0.04 3.93 4.05 4caaA1 LYS 212 H 0.05 0.15 0.12 -0.55 8.42 8.18 4caaA1 LYS 212 HA -0.03 0.09 0.27 -0.75 4.32 3.89 4caaA1 LYS 212 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 4caaA1 LYS 212 HB3 0.01 0.05 -0.02 -0.04 1.79 1.80 4caaA1 LYS 212 HG2 -0.05 0.01 0.06 -0.04 1.46 1.44 4caaA1 LYS 212 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 4caaA1 LYS 212 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 4caaA1 LYS 212 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 4caaA1 LYS 212 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 4caaA1 LYS 212 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 4caaA1 LYS 213 H 0.11 0.06 -0.16 -0.55 8.42 7.88 4caaA1 LYS 213 HA 0.32 0.26 0.94 -0.75 4.32 5.08 4caaA1 LYS 213 HB2 0.06 -0.02 0.05 -0.04 1.87 1.92 4caaA1 LYS 213 HB3 0.07 0.02 0.19 -0.04 1.79 2.03 4caaA1 LYS 213 HG2 0.12 0.07 -0.06 -0.04 1.46 1.55 4caaA1 LYS 213 HG3 0.07 -0.11 -0.21 -0.04 1.46 1.17 4caaA1 LYS 213 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 4caaA1 LYS 213 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 4caaA1 LYS 213 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 4caaA1 LYS 213 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 4caaA1 LYS 214 H 0.27 0.56 -0.32 -0.55 8.42 8.38 4caaA1 LYS 214 HA -0.08 0.17 0.88 -0.75 4.32 4.54 4caaA1 LYS 214 HB2 0.06 -0.07 -0.16 -0.04 1.87 1.65 4caaA1 LYS 214 HB3 0.11 -0.11 0.08 -0.04 1.79 1.83 4caaA1 LYS 214 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 4caaA1 LYS 214 HG3 -0.03 0.03 0.00 -0.04 1.46 1.43 4caaA1 LYS 214 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.60 4caaA1 LYS 214 HD3 0.01 0.03 -0.04 -0.04 1.68 1.65 4caaA1 LYS 214 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 4caaA1 LYS 214 HE3 0.05 -0.09 -0.11 -0.04 2.99 2.79 4caaA1 TRP 215 H -0.30 0.26 0.18 -0.55 7.97 7.57 4caaA1 TRP 215 HA -0.01 0.12 1.09 -0.75 4.62 5.06 4caaA1 TRP 215 HB2 -0.48 -0.00 -0.01 -0.04 3.23 2.69 4caaA1 TRP 215 HB3 -0.41 0.03 -0.21 -0.04 3.23 2.60 4caaA1 TRP 215 HD1 -0.12 0.02 -0.34 -0.04 7.22 6.73 4caaA1 TRP 215 HE1 -0.05 -0.01 -0.09 -0.04 10.20 10.01 4caaA1 TRP 215 HE3 0.26 0.01 -0.29 -0.04 7.59 7.53 4caaA1 TRP 215 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 4caaA1 TRP 215 HZ3 0.13 0.03 -0.03 -0.04 7.13 7.21 4caaA1 TRP 215 HH2 0.05 -0.01 -0.02 -0.04 7.19 7.17 4caaA1 VAL 216 H 0.23 0.55 0.42 -0.55 8.24 8.89 4caaA1 VAL 216 HA 0.09 0.11 0.76 -0.75 4.13 4.34 4caaA1 VAL 216 HB 0.08 -0.03 -0.15 -0.04 2.12 1.98 4caaA1 VAL 216 HG13 0.10 0.04 -0.17 -0.04 0.97 0.90 4caaA1 VAL 216 HG23 0.03 0.00 0.10 -0.04 0.95 1.04 4caaA1 MET 217 H 0.08 0.14 0.17 -0.55 8.47 8.32 4caaA1 MET 217 HA 0.09 0.34 0.84 -0.75 4.52 5.03 4caaA1 MET 217 HB2 0.06 -0.03 0.13 -0.04 2.15 2.28 4caaA1 MET 217 HB3 0.06 -0.00 -0.07 -0.04 2.03 1.98 4caaA1 MET 217 HG2 0.13 -0.06 -0.10 -0.04 2.63 2.55 4caaA1 MET 217 HG3 0.08 0.01 -0.06 -0.04 2.56 2.54 4caaA1 MET 217 HE3 0.04 -0.01 -0.29 -0.04 2.10 1.80 4caaA1 VAL 218 H 0.08 0.77 0.41 -0.55 8.24 8.94 4caaA1 VAL 218 HA 0.05 0.18 0.89 -0.75 4.13 4.50 4caaA1 VAL 218 HB 0.03 0.07 0.09 -0.04 2.12 2.27 4caaA1 VAL 218 HG13 0.02 0.01 -0.30 -0.04 0.97 0.66 4caaA1 VAL 218 HG23 0.11 0.02 -0.32 -0.04 0.95 0.72 4caaA1 PRO 219 HA 0.05 0.04 0.20 -0.51 4.44 4.23 4caaA1 PRO 219 HB2 0.05 -0.00 0.21 -0.04 2.28 2.49 4caaA1 PRO 219 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 4caaA1 PRO 219 HG2 0.06 0.05 0.08 -0.04 2.03 2.18 4caaA1 PRO 219 HG3 0.05 0.01 0.02 -0.04 2.03 2.06 4caaA1 PRO 219 HD2 0.06 0.20 0.25 -0.04 3.68 4.14 4caaA1 PRO 219 HD3 0.05 0.13 0.24 -0.04 3.65 4.03 4caaA1 MET 220 H 0.08 0.78 0.42 -0.55 8.47 9.19 4caaA1 MET 220 HA 0.05 0.07 0.80 -0.75 4.52 4.70 4caaA1 MET 220 HB2 0.09 0.04 0.06 -0.04 2.15 2.30 4caaA1 MET 220 HB3 0.14 -0.01 0.19 -0.04 2.03 2.31 4caaA1 MET 220 HG2 0.12 -0.05 -0.08 -0.04 2.63 2.58 4caaA1 MET 220 HG3 0.21 0.13 -0.14 -0.04 2.56 2.72 4caaA1 MET 220 HE3 0.08 -0.01 -0.12 -0.04 2.10 2.01 4caaA1 MET 221 H -0.10 0.60 0.35 -0.55 8.47 8.77 4caaA1 MET 221 HA -0.11 0.01 0.54 -0.75 4.52 4.21 4caaA1 MET 221 HB2 -0.80 0.08 0.04 -0.04 2.15 1.43 4caaA1 MET 221 HB3 -0.85 -0.05 0.04 -0.04 2.03 1.13 4caaA1 MET 221 HG2 -0.16 -0.07 -0.05 -0.04 2.63 2.30 4caaA1 MET 221 HG3 -0.23 0.10 -0.03 -0.04 2.56 2.35 4caaA1 MET 221 HE3 -0.55 0.06 -0.31 -0.04 2.10 1.26 4caaA1 SER 222 H 0.03 0.10 0.16 -0.55 8.46 8.21 4caaA1 SER 222 HA -0.25 0.43 1.13 -0.75 4.49 5.05 4caaA1 SER 222 HB2 -0.13 -0.08 -0.04 -0.04 3.95 3.67 4caaA1 SER 222 HB3 -0.48 -0.07 0.11 -0.04 3.93 3.46 4caaA1 LEU 223 H -0.53 0.35 0.29 -0.55 8.37 7.93 4caaA1 LEU 223 HA -0.28 0.06 0.56 -0.75 4.35 3.93 4caaA1 LEU 223 HB2 -0.24 -0.09 -0.06 -0.04 1.64 1.20 4caaA1 LEU 223 HB3 -0.25 0.05 -0.06 -0.04 1.64 1.33 4caaA1 LEU 223 HG -0.53 0.02 -0.29 -0.04 1.64 0.80 4caaA1 LEU 223 HD13 -0.66 0.00 -0.09 -0.04 0.93 0.14 4caaA1 LEU 223 HD23 -0.42 0.03 0.09 -0.04 0.89 0.54 4caaA1 HIS 224 H -0.17 0.20 0.14 -0.55 8.41 8.04 4caaA1 HIS 224 HA -0.03 0.25 1.07 -0.75 4.63 5.17 4caaA1 HIS 224 HB2 -0.19 -0.02 0.08 -0.04 3.26 3.09 4caaA1 HIS 224 HB3 -0.20 0.06 0.14 -0.04 3.20 3.16 4caaA1 HIS 224 HD2 -0.07 -0.00 -0.03 -0.04 6.97 6.83 4caaA1 HIS 224 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 4caaA1 HIS 225 H 0.43 0.52 0.22 -0.55 8.41 9.03 4caaA1 HIS 225 HA -0.00 0.03 0.24 -0.75 4.63 4.15 4caaA1 HIS 225 HB2 0.01 0.07 0.05 -0.04 3.26 3.35 4caaA1 HIS 225 HB3 -0.00 -0.04 0.09 -0.04 3.20 3.21 4caaA1 HIS 225 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.91 4caaA1 HIS 225 HE1 -0.03 -0.01 0.06 -0.04 7.75 7.73 4caaA1 LEU 226 H 0.03 0.46 -0.05 -0.55 8.37 8.26 4caaA1 LEU 226 HA -0.02 0.15 0.65 -0.75 4.35 4.38 4caaA1 LEU 226 HB2 -0.09 0.00 -0.28 -0.04 1.64 1.23 4caaA1 LEU 226 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.44 4caaA1 LEU 226 HG -0.08 -0.00 -0.27 -0.04 1.64 1.24 4caaA1 LEU 226 HD13 -0.14 -0.00 -0.02 -0.04 0.93 0.72 4caaA1 LEU 226 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 4caaA1 THR 226 H 0.02 0.24 0.10 -0.55 8.28 8.08 4caaA1 THR 226 HA 0.05 0.31 0.93 -0.75 4.39 4.93 4caaA1 THR 226 HB 0.10 -0.00 0.16 -0.04 4.32 4.54 4caaA1 THR 226 HG23 0.26 -0.02 -0.19 -0.04 1.22 1.23 4caaA1 ILE 227 H -0.00 0.57 0.23 -0.55 8.25 8.49 4caaA1 ILE 227 HA -0.14 0.18 0.83 -0.75 4.18 4.30 4caaA1 ILE 227 HB -0.09 0.24 0.20 -0.04 1.89 2.20 4caaA1 ILE 227 HG12 -0.04 -0.08 -0.13 -0.04 1.49 1.20 4caaA1 ILE 227 HG13 -0.00 0.04 -0.14 -0.04 1.21 1.07 4caaA1 ILE 227 HG23 -0.07 -0.05 -0.20 -0.04 0.93 0.56 4caaA1 ILE 227 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 4caaA1 PRO 228 HA -0.36 0.11 0.22 -0.51 4.44 3.90 4caaA1 PRO 228 HB2 -0.16 -0.05 -0.05 -0.04 2.28 1.98 4caaA1 PRO 228 HB3 -0.23 0.08 -0.15 -0.04 2.02 1.67 4caaA1 PRO 228 HG2 -0.26 0.03 -0.02 -0.04 2.03 1.74 4caaA1 PRO 228 HG3 -1.02 0.03 -0.05 -0.04 2.03 0.94 4caaA1 PRO 228 HD2 -0.20 0.28 0.28 -0.04 3.68 4.01 4caaA1 PRO 228 HD3 -0.43 0.12 0.21 -0.04 3.65 3.51 4caaA1 TYR 229 H 0.06 0.52 0.34 -0.55 8.29 8.67 4caaA1 TYR 229 HA -0.02 0.23 0.90 -0.75 4.56 4.92 4caaA1 TYR 229 HB2 -0.04 0.06 -0.25 -0.04 3.06 2.79 4caaA1 TYR 229 HB3 0.00 0.05 0.04 -0.04 2.98 3.03 4caaA1 TYR 229 HD2 0.01 0.02 -0.16 -0.04 7.15 6.98 4caaA1 TYR 229 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.68 4caaA1 PHE 230 H -0.63 0.49 0.16 -0.55 8.34 7.81 4caaA1 PHE 230 HA -0.07 0.06 0.49 -0.75 4.62 4.35 4caaA1 PHE 230 HB2 -0.03 0.17 -0.29 -0.04 3.15 2.96 4caaA1 PHE 230 HB3 -0.15 -0.08 -0.06 -0.04 3.06 2.74 4caaA1 PHE 230 HD2 0.09 -0.01 -0.04 -0.04 7.28 7.29 4caaA1 PHE 230 HE2 0.20 -0.05 -0.04 -0.04 7.38 7.45 4caaA1 PHE 230 HZ 0.09 -0.07 -0.01 -0.04 7.32 7.28 4caaA1 ARG 231 H -0.27 0.23 0.10 -0.55 8.46 7.97 4caaA1 ARG 231 HA -0.37 0.11 0.82 -0.75 4.34 4.14 4caaA1 ARG 231 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 4caaA1 ARG 231 HB3 -0.13 -0.02 0.16 -0.04 1.80 1.78 4caaA1 ARG 231 HG2 -0.11 0.02 -0.04 -0.04 1.67 1.50 4caaA1 ARG 231 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.59 4caaA1 ARG 231 HD2 -0.08 -0.04 -0.17 -0.04 3.22 2.90 4caaA1 ARG 231 HD3 -0.16 0.01 -0.59 -0.04 3.22 2.44 4caaA1 ASP 232 H -0.34 0.72 0.23 -0.55 8.40 8.46 4caaA1 ASP 232 HA -0.56 0.08 0.71 -0.75 4.63 4.11 4caaA1 ASP 232 HB2 0.11 0.06 -0.01 -0.04 2.71 2.83 4caaA1 ASP 232 HB3 0.05 0.16 0.17 -0.04 2.70 3.04 4caaA1 GLU 233 H -0.15 0.27 0.07 -0.55 8.60 8.24 4caaA1 GLU 233 HA -0.06 0.11 0.42 -0.75 4.29 4.01 4caaA1 GLU 233 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 4caaA1 GLU 233 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 4caaA1 GLU 233 HG2 -0.09 0.04 -0.05 -0.04 2.34 2.20 4caaA1 GLU 233 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 4caaA1 GLU 234 H 0.00 0.06 -0.06 -0.55 8.60 8.06 4caaA1 GLU 234 HA 0.01 0.10 0.33 -0.75 4.29 3.98 4caaA1 GLU 234 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 4caaA1 GLU 234 HB3 0.03 -0.07 0.09 -0.04 1.99 2.01 4caaA1 GLU 234 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.27 4caaA1 GLU 234 HG3 0.00 0.05 -0.22 -0.04 2.34 2.14 4caaA1 LEU 235 H 0.06 0.04 -0.19 -0.55 8.37 7.73 4caaA1 LEU 235 HA 0.03 0.16 0.45 -0.75 4.35 4.24 4caaA1 LEU 235 HB2 0.19 0.01 -0.11 -0.04 1.64 1.68 4caaA1 LEU 235 HB3 0.08 0.04 0.03 -0.04 1.64 1.74 4caaA1 LEU 235 HG 0.06 -0.07 -0.04 -0.04 1.64 1.56 4caaA1 LEU 235 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.78 4caaA1 LEU 235 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 4caaA1 SER 236 H 0.01 0.13 -0.89 -0.55 8.46 7.17 4caaA1 SER 236 HA -0.02 0.06 0.35 -0.75 4.49 4.13 4caaA1 SER 236 HB2 0.01 0.06 -0.16 -0.04 3.95 3.82 4caaA1 SER 236 HB3 -0.01 -0.12 0.15 -0.04 3.93 3.91 4caaA1 CYS 237 H -0.04 0.50 0.12 -0.55 8.50 8.54 4caaA1 CYS 237 HA -0.05 0.15 0.56 -0.75 4.58 4.49 4caaA1 CYS 237 HB2 -0.06 0.00 -0.35 -0.04 2.97 2.52 4caaA1 CYS 237 HB3 0.03 0.11 -0.25 -0.04 2.97 2.82 4caaA1 THR 238 H -0.12 0.43 0.14 -0.55 8.28 8.19 4caaA1 THR 238 HA -0.30 0.12 1.13 -0.75 4.39 4.59 4caaA1 THR 238 HB -0.13 -0.01 0.12 -0.04 4.32 4.26 4caaA1 THR 238 HG23 -0.39 0.02 -0.13 -0.04 1.22 0.68 4caaA1 VAL 239 H -0.36 0.76 0.38 -0.55 8.24 8.48 4caaA1 VAL 239 HA -0.33 0.31 0.89 -0.75 4.13 4.24 4caaA1 VAL 239 HB -0.20 -0.02 0.05 -0.04 2.12 1.91 4caaA1 VAL 239 HG13 -0.35 0.00 -0.16 -0.04 0.97 0.43 4caaA1 VAL 239 HG23 -1.12 -0.01 -0.14 -0.04 0.95 -0.36 4caaA1 VAL 240 H -0.09 0.50 0.35 -0.55 8.24 8.46 4caaA1 VAL 240 HA -0.04 0.27 0.81 -0.75 4.13 4.42 4caaA1 VAL 240 HB 0.02 -0.02 -0.02 -0.04 2.12 2.05 4caaA1 VAL 240 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.74 4caaA1 VAL 240 HG23 0.05 0.01 -0.15 -0.04 0.95 0.81 4caaA1 GLU 241 H -0.02 0.46 0.18 -0.55 8.60 8.67 4caaA1 GLU 241 HA 0.05 0.27 1.13 -0.75 4.29 4.99 4caaA1 GLU 241 HB2 -0.03 -0.01 -0.19 -0.04 2.09 1.81 4caaA1 GLU 241 HB3 -0.08 -0.01 0.04 -0.04 1.99 1.90 4caaA1 GLU 241 HG2 -0.01 -0.02 -0.47 -0.04 2.34 1.79 4caaA1 GLU 241 HG3 0.00 0.00 -0.18 -0.04 2.34 2.12 4caaA1 LEU 242 H 0.09 0.56 0.23 -0.55 8.37 8.70 4caaA1 LEU 242 HA -0.05 0.14 0.94 -0.75 4.35 4.62 4caaA1 LEU 242 HB2 0.13 -0.01 0.11 -0.04 1.64 1.83 4caaA1 LEU 242 HB3 -0.33 0.02 -0.01 -0.04 1.64 1.28 4caaA1 LEU 242 HG 0.06 -0.03 -0.25 -0.04 1.64 1.37 4caaA1 LEU 242 HD13 -0.45 0.00 -0.12 -0.04 0.93 0.33 4caaA1 LEU 242 HD23 -0.17 0.07 -0.19 -0.04 0.89 0.56 4caaA1 LYS 243 H 0.01 0.15 0.14 -0.55 8.42 8.16 4caaA1 LYS 243 HA 0.00 0.06 0.77 -0.75 4.32 4.39 4caaA1 LYS 243 HB2 0.07 -0.05 0.05 -0.04 1.87 1.90 4caaA1 LYS 243 HB3 0.08 0.23 0.12 -0.04 1.79 2.18 4caaA1 LYS 243 HG2 0.05 -0.01 -0.07 -0.04 1.46 1.40 4caaA1 LYS 243 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.37 4caaA1 LYS 243 HD2 0.08 -0.00 0.01 -0.04 1.69 1.74 4caaA1 LYS 243 HD3 0.08 0.05 -0.00 -0.04 1.68 1.76 4caaA1 LYS 243 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.97 4caaA1 LYS 243 HE3 0.17 -0.01 -0.02 -0.04 2.99 3.09 4caaA1 TYR 244 H 0.14 0.52 0.28 -0.55 8.29 8.68 4caaA1 TYR 244 HA 0.14 0.11 0.62 -0.75 4.56 4.68 4caaA1 TYR 244 HB2 0.10 0.01 -0.19 -0.04 3.06 2.93 4caaA1 TYR 244 HB3 -0.06 0.05 -0.14 -0.04 2.98 2.79 4caaA1 TYR 244 HD2 -0.13 0.04 -0.52 -0.04 7.15 6.50 4caaA1 TYR 244 HE2 -0.69 -0.02 -0.29 -0.04 6.85 5.82 4caaA1 THR 245 H 0.14 0.57 0.08 -0.55 8.28 8.52 4caaA1 THR 245 HA 0.09 -0.03 0.47 -0.75 4.39 4.17 4caaA1 THR 245 HB 0.04 -0.07 0.09 -0.04 4.32 4.35 4caaA1 THR 245 HG23 0.07 0.09 0.09 -0.04 1.22 1.43 4caaA1 GLY 246 H 0.08 0.14 0.26 -0.55 8.43 8.36 4caaA1 GLY 246 HA2 0.05 -0.03 0.28 -0.51 4.01 3.79 4caaA1 GLY 246 HA3 0.05 0.21 0.83 -0.51 4.01 4.60 4caaA1 ASN 247 H 0.06 0.15 0.05 -0.55 8.53 8.25 4caaA1 ASN 247 HA 0.07 0.11 0.51 -0.75 4.76 4.70 4caaA1 ASN 247 HB2 0.05 0.04 0.19 -0.04 2.88 3.11 4caaA1 ASN 247 HB3 0.05 -0.01 0.13 -0.04 2.79 2.92 4caaA1 ASN 247 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 4caaA1 ASN 247 HD22 0.03 0.05 0.04 -0.04 7.74 7.81 4caaA1 ALA 248 H 0.15 0.69 0.01 -0.55 8.40 8.70 4caaA1 ALA 248 HA 0.13 0.03 0.46 -0.75 4.34 4.20 4caaA1 ALA 248 HB3 0.29 0.03 -0.18 -0.04 1.41 1.51 4caaA1 SER 249 H 0.16 0.24 0.14 -0.55 8.46 8.45 4caaA1 SER 249 HA 0.10 0.12 0.59 -0.75 4.49 4.54 4caaA1 SER 249 HB2 0.04 0.01 -0.12 -0.04 3.95 3.84 4caaA1 SER 249 HB3 0.08 0.09 -0.13 -0.04 3.93 3.92 4caaA1 ALA 250 H 0.00 0.63 0.21 -0.55 8.40 8.69 4caaA1 ALA 250 HA -0.02 0.13 0.93 -0.75 4.34 4.63 4caaA1 ALA 250 HB3 0.05 0.02 0.01 -0.04 1.41 1.44 4caaA1 LEU 251 H -0.15 0.19 0.10 -0.55 8.37 7.97 4caaA1 LEU 251 HA -0.06 0.23 0.83 -0.75 4.35 4.59 4caaA1 LEU 251 HB2 -0.05 -0.04 0.13 -0.04 1.64 1.63 4caaA1 LEU 251 HB3 -0.08 0.01 -0.08 -0.04 1.64 1.45 4caaA1 LEU 251 HG -0.01 -0.03 -0.18 -0.04 1.64 1.38 4caaA1 LEU 251 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 4caaA1 LEU 251 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 4caaA1 PHE 252 H 0.10 0.57 0.29 -0.55 8.34 8.75 4caaA1 PHE 252 HA -0.01 0.16 0.90 -0.75 4.62 4.92 4caaA1 PHE 252 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 4caaA1 PHE 252 HB3 -0.00 0.02 -0.07 -0.04 3.06 2.96 4caaA1 PHE 252 HD2 0.06 0.02 -0.10 -0.04 7.28 7.22 4caaA1 PHE 252 HE2 0.20 0.01 -0.08 -0.04 7.38 7.47 4caaA1 PHE 252 HZ 0.42 0.01 -0.09 -0.04 7.32 7.62 4caaA1 ILE 253 H 0.03 0.23 0.08 -0.55 8.25 8.04 4caaA1 ILE 253 HA -0.23 0.29 0.98 -0.75 4.18 4.47 4caaA1 ILE 253 HB -0.13 -0.00 0.09 -0.04 1.89 1.81 4caaA1 ILE 253 HG12 -0.92 -0.02 -0.17 -0.04 1.49 0.34 4caaA1 ILE 253 HG13 -0.80 0.05 -0.26 -0.04 1.21 0.15 4caaA1 ILE 253 HG23 -0.22 -0.01 -0.31 -0.04 0.93 0.35 4caaA1 ILE 253 HD13 -0.18 -0.06 -0.36 -0.04 0.88 0.25 4caaA1 LEU 254 H -0.09 0.55 0.12 -0.55 8.37 8.41 4caaA1 LEU 254 HA 0.00 0.21 0.86 -0.75 4.35 4.67 4caaA1 LEU 254 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 4caaA1 LEU 254 HB3 -0.04 -0.06 0.22 -0.04 1.64 1.72 4caaA1 LEU 254 HG -0.03 0.05 -0.15 -0.04 1.64 1.47 4caaA1 LEU 254 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 4caaA1 LEU 254 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.81 4caaA1 PRO 255 HA -0.00 0.07 0.50 -0.51 4.44 4.50 4caaA1 PRO 255 HB2 0.02 -0.06 -0.07 -0.04 2.28 2.14 4caaA1 PRO 255 HB3 0.04 0.09 -0.13 -0.04 2.02 1.98 4caaA1 PRO 255 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 4caaA1 PRO 255 HG3 0.03 0.01 -0.06 -0.04 2.03 1.98 4caaA1 PRO 255 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 4caaA1 PRO 255 HD3 0.01 0.71 0.23 -0.04 3.65 4.56 4caaA1 ASP 256 H -0.01 0.56 0.33 -0.55 8.40 8.74 4caaA1 ASP 256 HA -0.03 0.06 0.40 -0.75 4.63 4.31 4caaA1 ASP 256 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 4caaA1 ASP 256 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 4caaA1 GLN 257 H -0.04 0.12 0.15 -0.55 8.47 8.15 4caaA1 GLN 257 HA -0.03 0.05 0.52 -0.75 4.36 4.14 4caaA1 GLN 257 HB2 -0.08 0.04 0.16 -0.04 2.15 2.24 4caaA1 GLN 257 HB3 -0.05 0.00 0.19 -0.04 2.02 2.12 4caaA1 GLN 257 HG2 -0.07 0.00 0.02 -0.04 2.40 2.31 4caaA1 GLN 257 HG3 -0.04 -0.00 -0.13 -0.04 2.39 2.19 4caaA1 GLN 257 HE21 -0.01 0.08 0.00 -0.04 6.97 7.00 4caaA1 GLN 257 HE22 -0.01 -0.06 0.08 -0.04 7.69 7.65 4caaA1 ASP 258 H -0.00 0.16 0.27 -0.55 8.40 8.28 4caaA1 ASP 258 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 4caaA1 ASP 258 HB2 -0.01 0.30 0.15 -0.04 2.71 3.12 4caaA1 ASP 258 HB3 0.00 -0.02 0.24 -0.04 2.70 2.88 4caaA1 LYS 259 H 0.01 0.70 -0.20 -0.55 8.42 8.37 4caaA1 LYS 259 HA 0.01 0.16 0.80 -0.75 4.32 4.55 4caaA1 LYS 259 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 4caaA1 LYS 259 HB3 0.02 0.06 0.21 -0.04 1.79 2.04 4caaA1 LYS 259 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 4caaA1 LYS 259 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 4caaA1 LYS 259 HD2 0.00 0.02 -0.68 -0.04 1.69 0.99 4caaA1 LYS 259 HD3 -0.01 0.08 -0.41 -0.04 1.68 1.30 4caaA1 LYS 259 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 4caaA1 LYS 259 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 4caaA1 MET 260 H 0.03 0.08 -0.14 -0.55 8.47 7.89 4caaA1 MET 260 HA 0.05 0.11 0.41 -0.75 4.52 4.34 4caaA1 MET 260 HB2 0.05 0.06 0.12 -0.04 2.15 2.33 4caaA1 MET 260 HB3 0.05 -0.03 0.11 -0.04 2.03 2.11 4caaA1 MET 260 HG2 0.08 0.07 0.01 -0.04 2.63 2.75 4caaA1 MET 260 HG3 0.08 -0.00 -0.15 -0.04 2.56 2.45 4caaA1 MET 260 HE3 0.09 0.03 0.04 -0.04 2.10 2.21 4caaA1 GLU 261 H 0.03 0.12 -0.14 -0.55 8.60 8.06 4caaA1 GLU 261 HA 0.04 0.09 0.26 -0.75 4.29 3.93 4caaA1 GLU 261 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 4caaA1 GLU 261 HB3 0.02 0.05 0.01 -0.04 1.99 2.02 4caaA1 GLU 261 HG2 0.02 -0.10 0.04 -0.04 2.34 2.26 4caaA1 GLU 261 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 4caaA1 GLU 262 H 0.02 0.10 -0.29 -0.55 8.60 7.89 4caaA1 GLU 262 HA 0.01 0.03 0.40 -0.75 4.29 3.97 4caaA1 GLU 262 HB2 0.02 0.15 0.13 -0.04 2.09 2.35 4caaA1 GLU 262 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 4caaA1 GLU 262 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 4caaA1 GLU 262 HG3 0.01 -0.06 0.05 -0.04 2.34 2.31 4caaA1 VAL 263 H 0.05 0.50 -0.11 -0.55 8.24 8.13 4caaA1 VAL 263 HA 0.08 -0.02 0.32 -0.75 4.13 3.75 4caaA1 VAL 263 HB 0.08 0.07 0.20 -0.04 2.12 2.44 4caaA1 VAL 263 HG13 0.19 -0.03 -0.15 -0.04 0.97 0.94 4caaA1 VAL 263 HG23 0.08 0.08 0.04 -0.04 0.95 1.12 4caaA1 GLU 264 H 0.07 0.72 -0.02 -0.55 8.60 8.83 4caaA1 GLU 264 HA 0.08 -0.02 0.28 -0.75 4.29 3.87 4caaA1 GLU 264 HB2 0.08 0.08 0.02 -0.04 2.09 2.23 4caaA1 GLU 264 HB3 0.21 -0.04 0.04 -0.04 1.99 2.15 4caaA1 GLU 264 HG2 0.19 -0.06 0.01 -0.04 2.34 2.44 4caaA1 GLU 264 HG3 0.11 0.30 0.02 -0.04 2.34 2.72 4caaA1 ALA 265 H 0.02 0.40 -0.44 -0.55 8.40 7.84 4caaA1 ALA 265 HA 0.01 0.03 0.50 -0.75 4.34 4.12 4caaA1 ALA 265 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 4caaA1 MET 266 H -0.03 0.48 -0.20 -0.55 8.47 8.18 4caaA1 MET 266 HA -0.08 0.11 0.68 -0.75 4.52 4.47 4caaA1 MET 266 HB2 -0.08 0.14 0.08 -0.04 2.15 2.26 4caaA1 MET 266 HB3 -0.16 -0.15 0.16 -0.04 2.03 1.84 4caaA1 MET 266 HG2 -0.04 0.03 -0.13 -0.04 2.63 2.45 4caaA1 MET 266 HG3 -0.04 -0.02 -0.04 -0.04 2.56 2.41 4caaA1 MET 266 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.97 4caaA1 LEU 267 H -0.12 0.40 -0.44 -0.55 8.37 7.66 4caaA1 LEU 267 HA -0.48 -0.03 0.56 -0.75 4.35 3.65 4caaA1 LEU 267 HB2 -0.25 0.17 0.20 -0.04 1.64 1.73 4caaA1 LEU 267 HB3 -1.23 -0.09 0.08 -0.04 1.64 0.37 4caaA1 LEU 267 HG -0.11 0.09 -0.03 -0.04 1.64 1.56 4caaA1 LEU 267 HD13 -0.27 -0.01 0.00 -0.04 0.93 0.61 4caaA1 LEU 267 HD23 -0.21 -0.02 -0.07 -0.04 0.89 0.54 4caaA1 LEU 268 H -0.29 0.31 0.31 -0.55 8.37 8.16 4caaA1 LEU 268 HA 0.06 0.30 0.85 -0.75 4.35 4.80 4caaA1 LEU 268 HB2 -0.10 -0.16 0.10 -0.04 1.64 1.44 4caaA1 LEU 268 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.64 4caaA1 LEU 268 HG -0.10 0.03 -0.43 -0.04 1.64 1.10 4caaA1 LEU 268 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 4caaA1 LEU 268 HD23 -0.01 0.09 -0.06 -0.04 0.89 0.87 4caaA1 PRO 269 HA 0.23 0.05 0.32 -0.51 4.44 4.52 4caaA1 PRO 269 HB2 0.05 0.02 0.01 -0.04 2.28 2.31 4caaA1 PRO 269 HB3 0.05 0.10 0.03 -0.04 2.02 2.17 4caaA1 PRO 269 HG2 0.07 0.07 0.06 -0.04 2.03 2.19 4caaA1 PRO 269 HG3 0.11 0.08 -0.21 -0.04 2.03 1.97 4caaA1 PRO 269 HD2 0.09 0.10 0.20 -0.04 3.68 4.03 4caaA1 PRO 269 HD3 0.27 0.26 0.18 -0.04 3.65 4.31 4caaA1 GLU 270 H -0.01 0.07 -0.56 -0.55 8.60 7.55 4caaA1 GLU 270 HA -0.03 0.11 0.48 -0.75 4.29 4.10 4caaA1 GLU 270 HB2 -0.07 0.02 -0.02 -0.04 2.09 1.99 4caaA1 GLU 270 HB3 -0.05 0.03 0.01 -0.04 1.99 1.93 4caaA1 GLU 270 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.29 4caaA1 GLU 270 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 4caaA1 THR 271 H -0.16 0.33 0.00 -0.55 8.28 7.90 4caaA1 THR 271 HA -0.42 0.04 0.47 -0.75 4.39 3.73 4caaA1 THR 271 HB -0.50 -0.01 0.28 -0.04 4.32 4.05 4caaA1 THR 271 HG23 -1.52 -0.01 -0.08 -0.04 1.22 -0.42 4caaA1 LEU 272 H -0.07 0.36 -0.12 -0.55 8.37 7.99 4caaA1 LEU 272 HA 0.27 0.02 0.22 -0.75 4.35 4.11 4caaA1 LEU 272 HB2 0.35 0.01 0.01 -0.04 1.64 1.97 4caaA1 LEU 272 HB3 0.19 0.09 0.04 -0.04 1.64 1.91 4caaA1 LEU 272 HG 0.16 0.01 -0.20 -0.04 1.64 1.57 4caaA1 LEU 272 HD13 0.33 -0.01 -0.02 -0.04 0.93 1.19 4caaA1 LEU 272 HD23 0.20 0.00 -0.05 -0.04 0.89 1.00 4caaA1 LYS 273 H 0.01 0.36 -0.27 -0.55 8.42 7.97 4caaA1 LYS 273 HA 0.04 0.02 0.37 -0.75 4.32 3.99 4caaA1 LYS 273 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 4caaA1 LYS 273 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 4caaA1 LYS 273 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 4caaA1 LYS 273 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 4caaA1 LYS 273 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 4caaA1 LYS 273 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 4caaA1 LYS 273 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 4caaA1 LYS 273 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.90 4caaA1 ARG 274 H -0.08 0.49 -0.22 -0.55 8.46 8.09 4caaA1 ARG 274 HA -0.05 0.01 0.31 -0.75 4.34 3.86 4caaA1 ARG 274 HB2 -0.09 0.00 0.11 -0.04 1.90 1.88 4caaA1 ARG 274 HB3 -0.21 0.08 0.18 -0.04 1.80 1.81 4caaA1 ARG 274 HG2 -0.03 -0.01 -0.24 -0.04 1.67 1.36 4caaA1 ARG 274 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.58 4caaA1 ARG 274 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.15 4caaA1 ARG 274 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.12 4caaA1 TRP 275 H 0.05 0.60 -0.16 -0.55 7.97 7.91 4caaA1 TRP 275 HA -0.07 -0.02 0.30 -0.75 4.62 4.07 4caaA1 TRP 275 HB2 0.02 0.11 0.10 -0.04 3.23 3.42 4caaA1 TRP 275 HB3 0.03 -0.03 -0.12 -0.04 3.23 3.07 4caaA1 TRP 275 HD1 0.36 -0.01 -0.10 -0.04 7.22 7.42 4caaA1 TRP 275 HE1 0.10 -0.08 -0.10 -0.04 10.20 10.07 4caaA1 TRP 275 HE3 0.01 -0.00 -0.15 -0.04 7.59 7.41 4caaA1 TRP 275 HZ2 -0.01 -0.02 -0.15 -0.04 7.44 7.22 4caaA1 TRP 275 HZ3 -0.08 0.00 -0.13 -0.04 7.13 6.87 4caaA1 TRP 275 HH2 -0.06 0.04 -0.15 -0.04 7.19 6.98 4caaA1 ARG 276 H 0.20 0.63 -0.05 -0.55 8.46 8.68 4caaA1 ARG 276 HA 0.06 -0.03 0.28 -0.75 4.34 3.89 4caaA1 ARG 276 HB2 0.05 0.08 0.10 -0.04 1.90 2.10 4caaA1 ARG 276 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.74 4caaA1 ARG 276 HG2 0.13 -0.08 0.00 -0.04 1.67 1.68 4caaA1 ARG 276 HG3 0.11 0.10 -0.08 -0.04 1.67 1.75 4caaA1 ARG 276 HD2 0.07 -0.05 -0.08 -0.04 3.22 3.12 4caaA1 ARG 276 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.15 4caaA1 ASP 277 H 0.01 0.61 -0.26 -0.55 8.40 8.20 4caaA1 ASP 277 HA -0.02 0.04 0.45 -0.75 4.63 4.34 4caaA1 ASP 277 HB2 -0.04 0.06 0.07 -0.04 2.71 2.77 4caaA1 ASP 277 HB3 -0.03 -0.08 0.08 -0.04 2.70 2.62 4caaA1 SER 278 H -0.18 0.39 -0.36 -0.55 8.46 7.77 4caaA1 SER 278 HA -0.25 0.10 0.77 -0.75 4.49 4.35 4caaA1 SER 278 HB2 -1.28 0.04 0.07 -0.04 3.95 2.75 4caaA1 SER 278 HB3 -1.75 -0.13 0.06 -0.04 3.93 2.07 4caaA1 LEU 278 H -0.12 0.31 -0.16 -0.55 8.37 7.85 4caaA1 LEU 278 HA 0.01 0.14 0.34 -0.75 4.35 4.09 4caaA1 LEU 278 HB2 -0.04 0.08 0.02 -0.04 1.64 1.67 4caaA1 LEU 278 HB3 -0.06 -0.15 -0.18 -0.04 1.64 1.21 4caaA1 LEU 278 HG -0.02 0.26 -0.11 -0.04 1.64 1.73 4caaA1 LEU 278 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.64 4caaA1 LEU 278 HD23 -0.01 -0.03 -0.48 -0.04 0.89 0.33 4caaA1 GLU 279 H 0.08 0.52 0.44 -0.55 8.60 9.09 4caaA1 GLU 279 HA 0.10 0.12 0.83 -0.75 4.29 4.59 4caaA1 GLU 279 HB2 0.13 -0.01 0.12 -0.04 2.09 2.29 4caaA1 GLU 279 HB3 0.12 -0.04 0.10 -0.04 1.99 2.12 4caaA1 GLU 279 HG2 0.06 0.01 -0.07 -0.04 2.34 2.30 4caaA1 GLU 279 HG3 0.05 0.33 -0.14 -0.04 2.34 2.54 4caaA1 PHE 280 H 0.36 0.11 0.11 -0.55 8.34 8.38 4caaA1 PHE 280 HA 0.05 0.11 0.36 -0.75 4.62 4.38 4caaA1 PHE 280 HB2 0.02 -0.03 0.10 -0.04 3.15 3.20 4caaA1 PHE 280 HB3 0.01 0.01 -0.14 -0.04 3.06 2.89 4caaA1 PHE 280 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.11 4caaA1 PHE 280 HE2 0.01 0.06 -0.06 -0.04 7.38 7.35 4caaA1 PHE 280 HZ 0.01 0.00 -0.04 -0.04 7.32 7.26 4caaA1 ARG 281 H 0.04 0.58 0.29 -0.55 8.46 8.81 4caaA1 ARG 281 HA 0.02 0.11 0.80 -0.75 4.34 4.52 4caaA1 ARG 281 HB2 -0.04 0.07 -0.18 -0.04 1.90 1.71 4caaA1 ARG 281 HB3 -0.15 0.02 -0.01 -0.04 1.80 1.62 4caaA1 ARG 281 HG2 -0.16 0.03 -0.17 -0.04 1.67 1.33 4caaA1 ARG 281 HG3 -0.14 -0.01 0.02 -0.04 1.67 1.50 4caaA1 ARG 281 HD2 -1.07 -0.00 -0.13 -0.04 3.22 1.98 4caaA1 ARG 281 HD3 -0.47 -0.01 -0.19 -0.04 3.22 2.51 4caaA1 GLU 282 H -0.04 0.15 0.12 -0.55 8.60 8.29 4caaA1 GLU 282 HA -0.01 0.41 0.93 -0.75 4.29 4.87 4caaA1 GLU 282 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 4caaA1 GLU 282 HB3 -0.05 -0.05 0.14 -0.04 1.99 1.99 4caaA1 GLU 282 HG2 -0.04 -0.03 -0.29 -0.04 2.34 1.94 4caaA1 GLU 282 HG3 0.01 0.07 -0.28 -0.04 2.34 2.09 4caaA1 ILE 283 H -0.04 0.76 0.29 -0.55 8.25 8.72 4caaA1 ILE 283 HA -0.09 0.06 0.75 -0.75 4.18 4.14 4caaA1 ILE 283 HB -0.04 0.01 0.04 -0.04 1.89 1.86 4caaA1 ILE 283 HG12 -0.20 -0.01 -0.11 -0.04 1.49 1.12 4caaA1 ILE 283 HG13 -0.13 0.02 -0.32 -0.04 1.21 0.73 4caaA1 ILE 283 HG23 -0.02 -0.04 -0.22 -0.04 0.93 0.62 4caaA1 ILE 283 HD13 0.04 0.01 -0.10 -0.04 0.88 0.78 4caaA1 GLY 284 H -0.03 0.18 0.18 -0.55 8.43 8.22 4caaA1 GLY 284 HA2 0.01 0.02 0.42 -0.51 4.01 3.95 4caaA1 GLY 284 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 4caaA1 GLU 285 H 0.06 0.21 -0.09 -0.55 8.60 8.22 4caaA1 GLU 285 HA -0.03 0.33 0.75 -0.75 4.29 4.58 4caaA1 GLU 285 HB2 -0.07 0.05 0.08 -0.04 2.09 2.11 4caaA1 GLU 285 HB3 0.36 0.08 -0.05 -0.04 1.99 2.34 4caaA1 GLU 285 HG2 0.19 -0.13 -0.01 -0.04 2.34 2.35 4caaA1 GLU 285 HG3 0.54 0.03 -0.12 -0.04 2.34 2.75 4caaA1 LEU 286 H -0.34 0.59 0.33 -0.55 8.37 8.40 4caaA1 LEU 286 HA -0.03 0.15 0.90 -0.75 4.35 4.63 4caaA1 LEU 286 HB2 -0.08 -0.02 -0.11 -0.04 1.64 1.39 4caaA1 LEU 286 HB3 -0.16 -0.00 -0.02 -0.04 1.64 1.42 4caaA1 LEU 286 HG -0.05 -0.01 -0.05 -0.04 1.64 1.48 4caaA1 LEU 286 HD13 -0.09 -0.00 -0.13 -0.04 0.93 0.66 4caaA1 LEU 286 HD23 -0.06 0.00 -0.48 -0.04 0.89 0.31 4caaA1 TYR 287 H 0.11 0.20 0.11 -0.55 8.29 8.17 4caaA1 TYR 287 HA -0.03 0.41 1.03 -0.75 4.56 5.22 4caaA1 TYR 287 HB2 -0.02 -0.05 0.06 -0.04 3.06 3.01 4caaA1 TYR 287 HB3 -0.01 0.04 -0.06 -0.04 2.98 2.92 4caaA1 TYR 287 HD2 0.01 0.04 -0.15 -0.04 7.15 7.01 4caaA1 TYR 287 HE2 0.05 0.01 -0.14 -0.04 6.85 6.73 4caaA1 LEU 288 H -0.09 0.54 0.13 -0.55 8.37 8.42 4caaA1 LEU 288 HA -0.04 0.19 0.83 -0.75 4.35 4.58 4caaA1 LEU 288 HB2 -0.22 -0.03 -0.26 -0.04 1.64 1.09 4caaA1 LEU 288 HB3 -0.39 -0.06 -0.08 -0.04 1.64 1.07 4caaA1 LEU 288 HG -0.02 0.19 -0.16 -0.04 1.64 1.60 4caaA1 LEU 288 HD13 -0.41 -0.01 -0.00 -0.04 0.93 0.48 4caaA1 LEU 288 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.60 4caaA1 PRO 289 HA 0.08 0.13 0.69 -0.51 4.44 4.83 4caaA1 PRO 289 HB2 0.21 -0.01 -0.00 -0.04 2.28 2.43 4caaA1 PRO 289 HB3 0.13 0.06 -0.02 -0.04 2.02 2.15 4caaA1 PRO 289 HG2 0.32 0.02 0.01 -0.04 2.03 2.35 4caaA1 PRO 289 HG3 0.23 0.04 -0.05 -0.04 2.03 2.21 4caaA1 PRO 289 HD2 0.14 0.09 0.17 -0.04 3.68 4.05 4caaA1 PRO 289 HD3 0.09 0.17 0.13 -0.04 3.65 3.99 4caaA1 LYS 290 H 0.04 0.53 0.35 -0.55 8.42 8.79 4caaA1 LYS 290 HA -0.12 0.19 0.65 -0.75 4.32 4.29 4caaA1 LYS 290 HB2 0.00 -0.11 0.11 -0.04 1.87 1.83 4caaA1 LYS 290 HB3 0.05 0.04 0.21 -0.04 1.79 2.05 4caaA1 LYS 290 HG2 0.18 -0.03 -0.16 -0.04 1.46 1.42 4caaA1 LYS 290 HG3 0.09 0.18 0.09 -0.04 1.46 1.79 4caaA1 LYS 290 HD2 0.42 -0.02 -0.00 -0.04 1.69 2.04 4caaA1 LYS 290 HD3 0.24 -0.15 0.07 -0.04 1.68 1.79 4caaA1 LYS 290 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 4caaA1 LYS 290 HE3 0.10 0.02 -0.01 -0.04 2.99 3.06 4caaA1 PHE 291 H -0.60 0.53 0.39 -0.55 8.34 8.11 4caaA1 PHE 291 HA -0.04 0.08 0.62 -0.75 4.62 4.53 4caaA1 PHE 291 HB2 -0.05 -0.06 0.04 -0.04 3.15 3.04 4caaA1 PHE 291 HB3 -0.05 0.11 -0.42 -0.04 3.06 2.66 4caaA1 PHE 291 HD2 -0.02 0.12 -0.33 -0.04 7.28 7.00 4caaA1 PHE 291 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.35 4caaA1 PHE 291 HZ 0.15 -0.01 -0.06 -0.04 7.32 7.36 4caaA1 SER 292 H 0.19 0.26 0.16 -0.55 8.46 8.53 4caaA1 SER 292 HA -0.02 0.26 0.92 -0.75 4.49 4.89 4caaA1 SER 292 HB2 0.06 -0.03 0.04 -0.04 3.95 3.98 4caaA1 SER 292 HB3 0.14 -0.05 0.10 -0.04 3.93 4.08 4caaA1 ILE 293 H 0.16 0.52 0.34 -0.55 8.25 8.72 4caaA1 ILE 293 HA 0.09 0.16 0.95 -0.75 4.18 4.62 4caaA1 ILE 293 HB 0.08 0.01 -0.01 -0.04 1.89 1.93 4caaA1 ILE 293 HG12 0.31 -0.01 0.04 -0.04 1.49 1.79 4caaA1 ILE 293 HG13 0.16 -0.03 -0.10 -0.04 1.21 1.20 4caaA1 ILE 293 HG23 0.10 -0.01 -0.22 -0.04 0.93 0.77 4caaA1 ILE 293 HD13 0.08 0.01 -0.13 -0.04 0.88 0.80 4caaA1 SER 294 H 0.05 0.24 0.15 -0.55 8.46 8.35 4caaA1 SER 294 HA 0.05 0.25 1.00 -0.75 4.49 5.04 4caaA1 SER 294 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 4caaA1 SER 294 HB3 0.03 -0.05 0.10 -0.04 3.93 3.97 4caaA1 ARG 295 H 0.03 0.39 0.28 -0.55 8.46 8.61 4caaA1 ARG 295 HA -0.12 0.16 1.05 -0.75 4.34 4.68 4caaA1 ARG 295 HB2 0.05 0.05 0.11 -0.04 1.90 2.07 4caaA1 ARG 295 HB3 -0.33 0.03 0.10 -0.04 1.80 1.56 4caaA1 ARG 295 HG2 0.05 -0.17 -0.39 -0.04 1.67 1.12 4caaA1 ARG 295 HG3 0.11 0.12 -0.07 -0.04 1.67 1.79 4caaA1 ARG 295 HD2 -0.04 0.00 0.08 -0.04 3.22 3.21 4caaA1 ARG 295 HD3 -0.04 0.15 0.06 -0.04 3.22 3.35 4caaA1 ASP 296 H -0.35 0.23 0.29 -0.55 8.40 8.02 4caaA1 ASP 296 HA -0.22 0.27 1.19 -0.75 4.63 5.12 4caaA1 ASP 296 HB2 -0.05 -0.01 0.09 -0.04 2.71 2.70 4caaA1 ASP 296 HB3 -0.08 -0.00 0.05 -0.04 2.70 2.62 4caaA1 TYR 297 H 0.13 0.63 0.47 -0.55 8.29 8.96 4caaA1 TYR 297 HA 0.04 0.24 1.06 -0.75 4.56 5.14 4caaA1 TYR 297 HB2 0.10 -0.07 -0.05 -0.04 3.06 3.00 4caaA1 TYR 297 HB3 0.02 -0.02 0.00 -0.04 2.98 2.95 4caaA1 TYR 297 HD2 0.12 0.03 -0.06 -0.04 7.15 7.19 4caaA1 TYR 297 HE2 0.10 0.15 -0.08 -0.04 6.85 6.98 4caaA1 ASN 298 H 0.17 0.33 0.15 -0.55 8.53 8.63 4caaA1 ASN 298 HA 0.11 0.14 0.89 -0.75 4.76 5.15 4caaA1 ASN 298 HB2 0.06 0.07 0.11 -0.04 2.88 3.08 4caaA1 ASN 298 HB3 0.06 0.05 0.25 -0.04 2.79 3.11 4caaA1 ASN 298 HD21 0.05 0.00 0.05 -0.04 7.03 7.09 4caaA1 ASN 298 HD22 0.05 0.05 0.04 -0.04 7.74 7.84 4caaA1 LEU 299 H 0.12 0.64 0.26 -0.55 8.37 8.84 4caaA1 LEU 299 HA 0.01 0.13 0.67 -0.75 4.35 4.41 4caaA1 LEU 299 HB2 0.10 0.07 0.04 -0.04 1.64 1.80 4caaA1 LEU 299 HB3 0.03 -0.04 0.10 -0.04 1.64 1.69 4caaA1 LEU 299 HG 0.13 -0.02 -0.16 -0.04 1.64 1.56 4caaA1 LEU 299 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 4caaA1 LEU 299 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.65 4caaA1 ASN 300 H 0.05 0.12 -0.18 -0.55 8.53 7.97 4caaA1 ASN 300 HA -0.05 0.05 0.32 -0.75 4.76 4.32 4caaA1 ASN 300 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.91 4caaA1 ASN 300 HB3 -0.18 0.11 0.01 -0.04 2.79 2.68 4caaA1 ASN 300 HD21 0.12 0.31 0.28 -0.04 7.03 7.71 4caaA1 ASN 300 HD22 -0.02 0.02 0.08 -0.04 7.74 7.77 4caaA1 ASP 301 H -0.06 0.15 -0.10 -0.55 8.40 7.84 4caaA1 ASP 301 HA -0.12 0.07 0.34 -0.75 4.63 4.17 4caaA1 ASP 301 HB2 -0.05 -0.00 0.08 -0.04 2.71 2.70 4caaA1 ASP 301 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.64 4caaA1 ILE 302 H -0.05 0.12 -0.15 -0.55 8.25 7.61 4caaA1 ILE 302 HA -0.07 0.09 0.44 -0.75 4.18 3.88 4caaA1 ILE 302 HB -0.08 0.01 0.13 -0.04 1.89 1.91 4caaA1 ILE 302 HG12 -0.10 0.04 -0.03 -0.04 1.49 1.36 4caaA1 ILE 302 HG13 -0.07 -0.05 0.05 -0.04 1.21 1.10 4caaA1 ILE 302 HG23 -0.14 0.01 -0.04 -0.04 0.93 0.72 4caaA1 ILE 302 HD13 -0.19 0.02 -0.06 -0.04 0.88 0.61 4caaA1 LEU 303 H -0.01 0.79 -0.01 -0.55 8.37 8.60 4caaA1 LEU 303 HA 0.07 0.03 0.34 -0.75 4.35 4.03 4caaA1 LEU 303 HB2 0.12 0.11 0.04 -0.04 1.64 1.88 4caaA1 LEU 303 HB3 0.22 -0.04 -0.02 -0.04 1.64 1.75 4caaA1 LEU 303 HG 0.11 0.00 -0.05 -0.04 1.64 1.67 4caaA1 LEU 303 HD13 0.21 -0.02 -0.10 -0.04 0.93 0.98 4caaA1 LEU 303 HD23 0.19 -0.00 -0.08 -0.04 0.89 0.96 4caaA1 LEU 304 H -0.10 0.55 -0.26 -0.55 8.37 8.00 4caaA1 LEU 304 HA -0.03 0.03 0.27 -0.75 4.35 3.87 4caaA1 LEU 304 HB2 -0.16 0.12 0.12 -0.04 1.64 1.68 4caaA1 LEU 304 HB3 -0.11 -0.07 -0.03 -0.04 1.64 1.39 4caaA1 LEU 304 HG -0.68 0.07 0.02 -0.04 1.64 1.01 4caaA1 LEU 304 HD13 -0.32 -0.03 -0.09 -0.04 0.93 0.44 4caaA1 LEU 304 HD23 -0.17 0.01 0.02 -0.04 0.89 0.71 4caaA1 GLN 305 H -0.04 0.44 -0.24 -0.55 8.47 8.08 4caaA1 GLN 305 HA -0.02 0.06 0.65 -0.75 4.36 4.30 4caaA1 GLN 305 HB2 -0.04 0.09 0.19 -0.04 2.15 2.35 4caaA1 GLN 305 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.99 4caaA1 GLN 305 HG2 -0.05 0.14 0.03 -0.04 2.40 2.48 4caaA1 GLN 305 HG3 -0.04 -0.05 -0.01 -0.04 2.39 2.24 4caaA1 GLN 305 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.87 4caaA1 GLN 305 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 4caaA1 LEU 306 H 0.01 0.33 -0.21 -0.55 8.37 7.96 4caaA1 LEU 306 HA 0.01 0.11 0.56 -0.75 4.35 4.28 4caaA1 LEU 306 HB2 0.08 0.02 0.10 -0.04 1.64 1.79 4caaA1 LEU 306 HB3 0.09 0.04 0.17 -0.04 1.64 1.89 4caaA1 LEU 306 HG -0.04 0.14 -0.05 -0.04 1.64 1.66 4caaA1 LEU 306 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 4caaA1 LEU 306 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.74 4caaA1 GLY 307 H 0.03 0.17 -0.70 -0.55 8.43 7.39 4caaA1 GLY 307 HA2 0.04 0.02 0.17 -0.51 4.01 3.73 4caaA1 GLY 307 HA3 0.05 0.18 0.74 -0.51 4.01 4.47 4caaA1 ILE 308 H 0.09 0.64 -0.02 -0.55 8.25 8.42 4caaA1 ILE 308 HA 0.11 0.01 0.57 -0.75 4.18 4.12 4caaA1 ILE 308 HB 0.26 0.00 0.00 -0.04 1.89 2.11 4caaA1 ILE 308 HG12 0.10 0.05 -0.24 -0.04 1.49 1.35 4caaA1 ILE 308 HG13 0.12 0.08 -0.18 -0.04 1.21 1.19 4caaA1 ILE 308 HG23 0.11 -0.04 -0.13 -0.04 0.93 0.83 4caaA1 ILE 308 HD13 0.14 -0.02 -0.08 -0.04 0.88 0.88 4caaA1 GLU 309 H 0.11 0.26 0.05 -0.55 8.60 8.47 4caaA1 GLU 309 HA 0.21 0.27 0.96 -0.75 4.29 4.97 4caaA1 GLU 309 HB2 0.06 -0.02 0.05 -0.04 2.09 2.13 4caaA1 GLU 309 HB3 0.05 -0.00 -0.04 -0.04 1.99 1.96 4caaA1 GLU 309 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 4caaA1 GLU 309 HG3 0.05 -0.09 -0.47 -0.04 2.34 1.79 4caaA1 GLU 310 H 0.08 0.16 0.11 -0.55 8.60 8.41 4caaA1 GLU 310 HA 0.06 0.09 0.36 -0.75 4.29 4.05 4caaA1 GLU 310 HB2 0.04 0.06 0.08 -0.04 2.09 2.23 4caaA1 GLU 310 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 4caaA1 GLU 310 HG2 0.02 0.01 -0.18 -0.04 2.34 2.14 4caaA1 GLU 310 HG3 0.02 -0.07 -0.15 -0.04 2.34 2.10 4caaA1 ALA 311 H 0.04 0.11 -0.28 -0.55 8.40 7.72 4caaA1 ALA 311 HA -0.08 0.02 0.37 -0.75 4.34 3.89 4caaA1 ALA 311 HB3 -0.21 0.02 -0.06 -0.04 1.41 1.12 4caaA1 PHE 312 H 0.22 0.30 -0.66 -0.55 8.34 7.65 4caaA1 PHE 312 HA -0.01 0.28 0.84 -0.75 4.62 4.97 4caaA1 PHE 312 HB2 -0.00 0.15 0.05 -0.04 3.15 3.31 4caaA1 PHE 312 HB3 -0.00 0.00 0.08 -0.04 3.06 3.10 4caaA1 PHE 312 HD2 0.00 0.08 -0.16 -0.04 7.28 7.17 4caaA1 PHE 312 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.19 4caaA1 PHE 312 HZ 0.02 -0.08 -0.12 -0.04 7.32 7.10 4caaA1 THR 313 H 0.08 0.26 -0.14 -0.55 8.28 7.93 4caaA1 THR 313 HA 0.06 0.30 0.96 -0.75 4.39 4.96 4caaA1 THR 313 HB 0.03 -0.18 0.21 -0.04 4.32 4.34 4caaA1 THR 313 HG23 0.06 0.05 -0.07 -0.04 1.22 1.22 4caaA1 SER 314 H 0.02 0.15 0.17 -0.55 8.46 8.24 4caaA1 SER 314 HA -0.00 0.15 0.40 -0.75 4.49 4.29 4caaA1 SER 314 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 4caaA1 SER 314 HB3 -0.00 0.06 0.10 -0.04 3.93 4.04 4caaA1 LYS 315 H 0.01 0.01 -0.15 -0.55 8.42 7.74 4caaA1 LYS 315 HA 0.00 0.10 0.30 -0.75 4.32 3.97 4caaA1 LYS 315 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 4caaA1 LYS 315 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 4caaA1 LYS 315 HG2 0.00 0.04 0.02 -0.04 1.46 1.49 4caaA1 LYS 315 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 4caaA1 LYS 315 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 4caaA1 LYS 315 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 4caaA1 LYS 315 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 4caaA1 LYS 315 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 4caaA1 ALA 316 H -0.00 0.33 -0.95 -0.55 8.40 7.23 4caaA1 ALA 316 HA -0.01 -0.18 0.30 -0.75 4.34 3.69 4caaA1 ALA 316 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 4caaA1 ASP 317 H -0.01 0.04 0.16 -0.55 8.40 8.04 4caaA1 ASP 317 HA -0.02 0.22 0.96 -0.75 4.63 5.03 4caaA1 ASP 317 HB2 0.01 0.13 0.07 -0.04 2.71 2.88 4caaA1 ASP 317 HB3 0.04 -0.09 0.25 -0.04 2.70 2.85 4caaA1 LEU 318 H -0.04 0.29 0.05 -0.55 8.37 8.12 4caaA1 LEU 318 HA -0.01 0.30 0.71 -0.75 4.35 4.60 4caaA1 LEU 318 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.52 4caaA1 LEU 318 HB3 -0.13 -0.03 0.05 -0.04 1.64 1.49 4caaA1 LEU 318 HG -0.08 0.00 -0.42 -0.04 1.64 1.11 4caaA1 LEU 318 HD13 -0.13 0.00 -0.24 -0.04 0.93 0.52 4caaA1 LEU 318 HD23 -0.08 0.05 -0.17 -0.04 0.89 0.66 4caaA1 SER 319 H 0.02 0.07 -0.22 -0.55 8.46 7.78 4caaA1 SER 319 HA -0.06 0.15 0.06 -0.75 4.49 3.89 4caaA1 SER 319 HB2 -0.16 0.19 -0.02 -0.04 3.95 3.91 4caaA1 SER 319 HB3 -0.11 -0.05 -0.10 -0.04 3.93 3.64 4caaA1 GLY 320 H 0.16 0.59 -0.51 -0.55 8.43 8.12 4caaA1 GLY 320 HA2 0.22 0.03 0.53 -0.51 4.01 4.27 4caaA1 GLY 320 HA3 0.05 0.22 0.37 -0.51 4.01 4.15 4caaA1 ILE 321 H -0.20 0.51 0.01 -0.55 8.25 8.02 4caaA1 ILE 321 HA -0.77 0.12 0.58 -0.75 4.18 3.36 4caaA1 ILE 321 HB -0.26 -0.02 0.11 -0.04 1.89 1.68 4caaA1 ILE 321 HG12 -1.18 0.01 -0.07 -0.04 1.49 0.21 4caaA1 ILE 321 HG13 -0.40 0.07 0.09 -0.04 1.21 0.93 4caaA1 ILE 321 HG23 -0.37 0.00 -0.13 -0.04 0.93 0.40 4caaA1 ILE 321 HD13 -0.29 -0.01 -0.06 -0.04 0.88 0.48 4caaA1 THR 322 H -0.11 0.12 -0.00 -0.55 8.28 7.74 4caaA1 THR 322 HA -0.03 0.21 1.05 -0.75 4.39 4.86 4caaA1 THR 322 HB -0.03 -0.02 0.13 -0.04 4.32 4.35 4caaA1 THR 322 HG23 -0.05 0.10 -0.13 -0.04 1.22 1.10 4caaA1 GLY 323 H -0.04 0.32 -0.10 -0.55 8.43 8.05 4caaA1 GLY 323 HA2 -0.03 0.10 0.42 -0.51 4.01 3.98 4caaA1 GLY 323 HA3 -0.02 0.12 0.70 -0.51 4.01 4.30 4caaA1 ALA 324 H -0.04 0.24 -0.70 -0.55 8.40 7.35 4caaA1 ALA 324 HA -0.04 0.14 0.63 -0.75 4.34 4.31 4caaA1 ALA 324 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 4caaA1 ARG 325 H -0.04 0.23 0.07 -0.55 8.46 8.16 4caaA1 ARG 325 HA -0.05 -0.01 0.71 -0.75 4.34 4.23 4caaA1 ARG 325 HB2 -0.05 -0.01 0.15 -0.04 1.90 1.95 4caaA1 ARG 325 HB3 -0.04 0.06 0.30 -0.04 1.80 2.08 4caaA1 ARG 325 HG2 -0.04 0.16 0.19 -0.04 1.67 1.95 4caaA1 ARG 325 HG3 -0.04 -0.29 0.20 -0.04 1.67 1.51 4caaA1 ARG 325 HD2 -0.02 -0.03 -0.14 -0.04 3.22 2.98 4caaA1 ARG 325 HD3 -0.03 -0.07 0.05 -0.04 3.22 3.13 4caaA1 ASN 326 H -0.05 0.29 -0.26 -0.55 8.53 7.97 4caaA1 ASN 326 HA -0.03 0.23 0.90 -0.75 4.76 5.10 4caaA1 ASN 326 HB2 -0.03 -0.05 0.17 -0.04 2.88 2.93 4caaA1 ASN 326 HB3 -0.03 0.02 -0.18 -0.04 2.79 2.57 4caaA1 ASN 326 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 4caaA1 ASN 326 HD22 -0.03 -0.04 0.06 -0.04 7.74 7.69 4caaA1 LEU 327 H -0.06 0.21 -0.01 -0.55 8.37 7.96 4caaA1 LEU 327 HA -0.06 0.32 0.76 -0.75 4.35 4.62 4caaA1 LEU 327 HB2 -0.10 -0.09 -0.05 -0.04 1.64 1.36 4caaA1 LEU 327 HB3 -0.10 0.04 -0.03 -0.04 1.64 1.51 4caaA1 LEU 327 HG -0.07 -0.16 -0.47 -0.04 1.64 0.90 4caaA1 LEU 327 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 4caaA1 LEU 327 HD23 -0.07 0.07 -0.09 -0.04 0.89 0.76 4caaA1 ALA 328 H -0.08 0.58 0.18 -0.55 8.40 8.54 4caaA1 ALA 328 HA -0.09 0.01 0.42 -0.75 4.34 3.93 4caaA1 ALA 328 HB3 -0.04 0.07 -0.19 -0.04 1.41 1.21 4caaA1 VAL 329 H -0.20 0.59 0.22 -0.55 8.24 8.30 4caaA1 VAL 329 HA -0.15 -0.04 0.51 -0.75 4.13 3.70 4caaA1 VAL 329 HB -0.79 0.10 -0.12 -0.04 2.12 1.27 4caaA1 VAL 329 HG13 -0.32 -0.02 -0.31 -0.04 0.97 0.29 4caaA1 VAL 329 HG23 -0.29 -0.02 -0.08 -0.04 0.95 0.52 4caaA1 SER 330 H -0.05 0.37 0.32 -0.55 8.46 8.55 4caaA1 SER 330 HA 0.05 0.14 0.72 -0.75 4.49 4.65 4caaA1 SER 330 HB2 -0.03 -0.04 0.17 -0.04 3.95 4.01 4caaA1 SER 330 HB3 -0.00 0.02 0.36 -0.04 3.93 4.27 4caaA1 GLN 331 H 0.04 0.29 0.32 -0.55 8.47 8.58 4caaA1 GLN 331 HA 0.25 0.10 0.47 -0.75 4.36 4.43 4caaA1 GLN 331 HB2 0.09 -0.07 0.09 -0.04 2.15 2.23 4caaA1 GLN 331 HB3 0.09 0.21 -0.02 -0.04 2.02 2.25 4caaA1 GLN 331 HG2 0.05 -0.01 -0.13 -0.04 2.40 2.26 4caaA1 GLN 331 HG3 0.06 -0.06 -0.03 -0.04 2.39 2.31 4caaA1 GLN 331 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 4caaA1 GLN 331 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.60 4caaA1 VAL 332 H 0.16 0.14 0.16 -0.55 8.24 8.16 4caaA1 VAL 332 HA 0.09 0.34 1.12 -0.75 4.13 4.92 4caaA1 VAL 332 HB 0.17 -0.09 0.09 -0.04 2.12 2.24 4caaA1 VAL 332 HG13 0.11 0.02 -0.14 -0.04 0.97 0.92 4caaA1 VAL 332 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.81 4caaA1 VAL 333 H 0.12 0.43 0.35 -0.55 8.24 8.59 4caaA1 VAL 333 HA 0.15 0.15 1.11 -0.75 4.13 4.79 4caaA1 VAL 333 HB 0.11 0.12 0.19 -0.04 2.12 2.50 4caaA1 VAL 333 HG13 0.08 -0.03 0.00 -0.04 0.97 0.98 4caaA1 VAL 333 HG23 0.10 -0.00 0.02 -0.04 0.95 1.03 4caaA1 HIS 334 H 0.22 0.52 0.36 -0.55 8.41 8.97 4caaA1 HIS 334 HA 0.15 0.20 0.95 -0.75 4.63 5.18 4caaA1 HIS 334 HB2 0.17 0.03 -0.22 -0.04 3.26 3.20 4caaA1 HIS 334 HB3 0.25 -0.08 -0.00 -0.04 3.20 3.32 4caaA1 HIS 334 HD2 0.39 0.01 -0.13 -0.04 6.97 7.20 4caaA1 HIS 334 HE1 0.17 -0.07 -0.09 -0.04 7.75 7.71 4caaA1 LYS 335 H -0.14 0.43 0.40 -0.55 8.42 8.57 4caaA1 LYS 335 HA -0.08 0.25 1.22 -0.75 4.32 4.95 4caaA1 LYS 335 HB2 -0.01 0.01 0.01 -0.04 1.87 1.83 4caaA1 LYS 335 HB3 -0.02 -0.09 0.07 -0.04 1.79 1.70 4caaA1 LYS 335 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.16 4caaA1 LYS 335 HG3 -0.04 0.07 0.01 -0.04 1.46 1.46 4caaA1 LYS 335 HD2 -0.01 0.07 -0.12 -0.04 1.69 1.59 4caaA1 LYS 335 HD3 0.00 -0.12 -0.27 -0.04 1.68 1.25 4caaA1 LYS 335 HE2 0.00 0.13 -0.05 -0.04 2.99 3.03 4caaA1 LYS 335 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 4caaA1 ALA 336 H -0.04 0.64 0.42 -0.55 8.40 8.88 4caaA1 ALA 336 HA -0.00 0.13 1.00 -0.75 4.34 4.70 4caaA1 ALA 336 HB3 0.10 0.03 -0.05 -0.04 1.41 1.45 4caaA1 VAL 337 H 0.06 0.77 0.43 -0.55 8.24 8.95 4caaA1 VAL 337 HA 0.06 0.23 1.06 -0.75 4.13 4.72 4caaA1 VAL 337 HB 0.06 -0.08 -0.01 -0.04 2.12 2.05 4caaA1 VAL 337 HG13 0.06 0.01 -0.20 -0.04 0.97 0.80 4caaA1 VAL 337 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 4caaA1 LEU 338 H 0.07 0.67 0.40 -0.55 8.37 8.97 4caaA1 LEU 338 HA 0.01 0.20 1.11 -0.75 4.35 4.92 4caaA1 LEU 338 HB2 0.08 -0.04 -0.08 -0.04 1.64 1.57 4caaA1 LEU 338 HB3 0.15 -0.05 0.14 -0.04 1.64 1.84 4caaA1 LEU 338 HG -0.01 0.05 -0.21 -0.04 1.64 1.43 4caaA1 LEU 338 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 4caaA1 LEU 338 HD23 0.33 -0.02 -0.06 -0.04 0.89 1.10 4caaA1 ASP 339 H -0.07 0.85 0.42 -0.55 8.40 9.05 4caaA1 ASP 339 HA -0.31 0.13 1.06 -0.75 4.63 4.76 4caaA1 ASP 339 HB2 0.05 -0.07 0.29 -0.04 2.71 2.94 4caaA1 ASP 339 HB3 0.27 -0.04 0.06 -0.04 2.70 2.95 4caaA1 VAL 340 H -1.00 0.86 0.34 -0.55 8.24 7.90 4caaA1 VAL 340 HA -0.30 0.33 1.09 -0.75 4.13 4.50 4caaA1 VAL 340 HB -1.77 -0.01 0.24 -0.04 2.12 0.53 4caaA1 VAL 340 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 4caaA1 VAL 340 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.77 4caaA1 PHE 341 H -0.07 0.50 0.03 -0.55 8.34 8.25 4caaA1 PHE 341 HA 0.00 0.21 0.88 -0.75 4.62 4.96 4caaA1 PHE 341 HB2 0.01 -0.01 -0.17 -0.04 3.15 2.95 4caaA1 PHE 341 HB3 0.03 -0.09 0.07 -0.04 3.06 3.03 4caaA1 PHE 341 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.13 4caaA1 PHE 341 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 4caaA1 PHE 341 HZ -0.01 0.01 -0.10 -0.04 7.32 7.18 4caaA1 GLU 342 H 0.28 0.20 0.11 -0.55 8.60 8.64 4caaA1 GLU 342 HA 0.40 0.08 0.37 -0.75 4.29 4.39 4caaA1 GLU 342 HB2 0.17 -0.02 0.06 -0.04 2.09 2.25 4caaA1 GLU 342 HB3 0.22 0.25 0.04 -0.04 1.99 2.46 4caaA1 GLU 342 HG2 0.11 -0.03 -0.27 -0.04 2.34 2.11 4caaA1 GLU 342 HG3 0.07 0.01 -0.02 -0.04 2.34 2.35 4caaA1 GLU 343 H 0.29 0.02 -0.65 -0.55 8.60 7.71 4caaA1 GLU 343 HA 0.28 0.19 0.89 -0.75 4.29 4.90 4caaA1 GLU 343 HB2 0.08 0.03 0.20 -0.04 2.09 2.37 4caaA1 GLU 343 HB3 0.12 0.03 -0.00 -0.04 1.99 2.09 4caaA1 GLU 343 HG2 0.09 -0.01 -0.21 -0.04 2.34 2.17 4caaA1 GLU 343 HG3 0.04 0.05 0.00 -0.04 2.34 2.39 4caaA1 GLY 344 H 0.40 0.56 -0.14 -0.55 8.43 8.69 4caaA1 GLY 344 HA2 -1.15 0.05 0.41 -0.51 4.01 2.81 4caaA1 GLY 344 HA3 -0.86 0.15 0.55 -0.51 4.01 3.34 4caaA1 ARG 345 H -0.16 0.61 0.12 -0.55 8.46 8.48 4caaA1 ARG 345 HA -0.05 0.00 0.34 -0.75 4.34 3.88 4caaA1 ARG 345 HB2 0.12 0.20 0.02 -0.04 1.90 2.19 4caaA1 ARG 345 HB3 0.15 -0.02 0.23 -0.04 1.80 2.12 4caaA1 ARG 345 HG2 0.18 -0.14 -0.27 -0.04 1.67 1.40 4caaA1 ARG 345 HG3 0.64 -0.04 -0.13 -0.04 1.67 2.10 4caaA1 ARG 345 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 4caaA1 ARG 345 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.10 4caaA1 GLU 346 H -0.06 0.37 0.38 -0.55 8.60 8.74 4caaA1 GLU 346 HA -0.21 0.17 0.74 -0.75 4.29 4.23 4caaA1 GLU 346 HB2 -0.18 0.02 0.12 -0.04 2.09 2.02 4caaA1 GLU 346 HB3 -0.18 0.10 0.01 -0.04 1.99 1.88 4caaA1 GLU 346 HG2 0.04 -0.16 -0.17 -0.04 2.34 2.01 4caaA1 GLU 346 HG3 0.04 -0.02 -0.14 -0.04 2.34 2.18 4caaA1 ALA 347 H -0.13 0.59 0.41 -0.55 8.40 8.73 4caaA1 ALA 347 HA 0.00 0.26 0.89 -0.75 4.34 4.74 4caaA1 ALA 347 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 4caaA1 SER 348 H 0.04 0.67 0.46 -0.55 8.46 9.10 4caaA1 SER 348 HA 0.09 0.26 0.76 -0.75 4.49 4.84 4caaA1 SER 348 HB2 0.13 -0.10 -0.05 -0.04 3.95 3.89 4caaA1 SER 348 HB3 0.23 0.08 0.27 -0.04 3.93 4.47 4caaA1 ALA 349 H 0.15 0.59 0.45 -0.55 8.40 9.04 4caaA1 ALA 349 HA 0.02 0.22 0.83 -0.75 4.34 4.65 4caaA1 ALA 349 HB3 0.12 -0.01 0.06 -0.04 1.41 1.54 4caaA1 ALA 350 H -0.03 0.68 0.47 -0.55 8.40 8.97 4caaA1 ALA 350 HA 0.25 0.11 0.74 -0.75 4.34 4.68 4caaA1 ALA 350 HB3 0.19 0.02 0.13 -0.04 1.41 1.71 4caaA1 THR 351 H 0.26 0.68 0.39 -0.55 8.28 9.06 4caaA1 THR 351 HA 0.28 0.19 0.97 -0.75 4.39 5.08 4caaA1 THR 351 HB 0.20 0.01 0.03 -0.04 4.32 4.52 4caaA1 THR 351 HG23 0.16 0.04 -0.03 -0.04 1.22 1.35 4caaA1 ALA 352 H 0.16 0.45 0.33 -0.55 8.40 8.80 4caaA1 ALA 352 HA 0.14 0.42 1.17 -0.75 4.34 5.31 4caaA1 ALA 352 HB3 0.13 -0.02 -0.07 -0.04 1.41 1.41 4caaA1 VAL 353 H 0.06 0.71 0.36 -0.55 8.24 8.82 4caaA1 VAL 353 HA 0.03 0.17 0.99 -0.75 4.13 4.56 4caaA1 VAL 353 HB -0.06 -0.05 0.27 -0.04 2.12 2.24 4caaA1 VAL 353 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 4caaA1 VAL 353 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 4caaA1 LYS 354 H 0.02 0.50 0.32 -0.55 8.42 8.70 4caaA1 LYS 354 HA -0.03 0.11 0.74 -0.75 4.32 4.38 4caaA1 LYS 354 HB2 -0.00 -0.11 0.32 -0.04 1.87 2.04 4caaA1 LYS 354 HB3 -0.04 -0.00 0.09 -0.04 1.79 1.80 4caaA1 LYS 354 HG2 0.03 0.01 -0.00 -0.04 1.46 1.45 4caaA1 LYS 354 HG3 0.04 0.04 0.05 -0.04 1.46 1.55 4caaA1 LYS 354 HD2 0.03 -0.04 0.04 -0.04 1.69 1.67 4caaA1 LYS 354 HD3 0.01 -0.02 0.06 -0.04 1.68 1.70 4caaA1 LYS 354 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 4caaA1 LYS 354 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.99 4caaA1 ILE 355 H -0.09 0.64 0.54 -0.55 8.25 8.79 4caaA1 ILE 355 HA -0.10 0.11 0.89 -0.75 4.18 4.33 4caaA1 ILE 355 HB -0.11 0.02 0.15 -0.04 1.89 1.91 4caaA1 ILE 355 HG12 -0.13 -0.03 -0.18 -0.04 1.49 1.11 4caaA1 ILE 355 HG13 -0.10 0.06 -0.11 -0.04 1.21 1.02 4caaA1 ILE 355 HG23 -0.11 0.01 -0.19 -0.04 0.93 0.60 4caaA1 ILE 355 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.58 4caaA1 THR 356 H -0.08 0.64 0.35 -0.55 8.28 8.64 4caaA1 THR 356 HA -0.12 0.02 1.09 -0.75 4.39 4.62 4caaA1 THR 356 HB -0.06 -0.01 0.03 -0.04 4.32 4.24 4caaA1 THR 356 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.93 4caaA1 LEU 357 H -0.06 0.26 0.19 -0.55 8.37 8.22 4caaA1 LEU 357 HA -0.05 0.21 0.58 -0.75 4.35 4.33 4caaA1 LEU 357 HB2 -0.04 0.07 0.17 -0.04 1.64 1.81 4caaA1 LEU 357 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 4caaA1 LEU 357 HG -0.03 -0.09 0.11 -0.04 1.64 1.59 4caaA1 LEU 357 HD13 -0.03 0.03 0.07 -0.04 0.93 0.97 4caaA1 LEU 357 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 4caaA1 LEU 358 H -0.03 0.36 -0.09 -0.55 8.37 8.06 4caaA1 LEU 358 HA -0.02 0.20 0.50 -0.75 4.35 4.27 4caaA1 LEU 358 HB2 -0.03 0.08 -0.42 -0.04 1.64 1.23 4caaA1 LEU 358 HB3 -0.04 -0.17 -0.51 -0.04 1.64 0.88 4caaA1 LEU 358 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 4caaA1 LEU 358 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 4caaA1 LEU 358 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84