============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 3 0.900 95.846 60.339 101.708 -99.200 -91.000 HIS 11 0.900 73.363 52.463 85.915 -99.200 -91.000 HIS 14 0.900 75.470 56.328 83.152 -99.200 -91.000 TYR 25 0.840 96.678 50.128 85.018 -99.200 -91.000 HIS 35 0.900 92.704 51.972 100.523 -99.200 -91.000 TYR 38 0.840 93.833 58.847 92.032 -99.200 -91.000 HIS 44 0.900 99.195 59.103 98.373 -99.200 -91.000 TYR 45 0.840 94.214 63.647 94.787 -99.200 -91.000 HIS 47 0.900 88.566 57.014 93.377 -99.200 -91.000 HIS 53 0.900 71.156 57.389 101.453 -99.200 -91.000 TYR 56 0.840 79.818 57.767 102.330 -99.200 -91.000 HIS 87 0.900 73.700 57.734 91.622 -99.200 -91.000 TYR 98 0.840 84.841 72.427 98.302 -99.200 -91.000 PHE 102 1.000 85.554 61.266 82.562 -99.200 -91.000 TYR 129 0.840 68.797 67.540 95.217 -99.200 -91.000 PHE 131 1.000 76.804 69.451 96.345 -99.200 -91.000 HIS 151 0.900 94.754 47.962 80.477 -99.200 -91.000 TRP 163 1.040 90.086 59.022 73.175 -99.200 -91.000 TRP6 163 1.020 88.099 60.297 73.172 -99.200 -91.000 TRP 168 1.040 97.493 63.375 82.316 -99.200 -91.000 TRP6 168 1.020 98.526 63.423 84.440 -99.200 -91.000 TYR 177 0.840 84.572 72.793 92.567 -99.200 -91.000 PHE 189 1.000 93.396 73.512 123.395 -99.200 -91.000 PHE 197 1.000 96.883 66.839 138.702 -99.200 -91.000 HIS 241 0.900 104.923 61.172 128.173 -99.200 -91.000 HIS 281 0.900 74.579 74.541 122.126 -99.200 -91.000 PHE 284 1.000 72.304 65.570 120.468 -99.200 -91.000 TYR 289 0.840 74.559 50.404 112.542 -99.200 -91.000 HIS 299 0.900 69.423 40.497 123.331 -99.200 -91.000 PHE 302 1.000 65.726 53.098 120.160 -99.200 -91.000 PHE 303 1.000 58.178 51.205 120.689 -99.200 -91.000 TYR 306 0.840 66.746 53.475 124.523 -99.200 -91.000 PHE 310 1.000 71.807 59.879 124.444 -99.200 -91.000 TYR 311 0.840 78.891 56.428 127.917 -99.200 -91.000 PHE 312 1.000 77.549 63.723 123.105 -99.200 -91.000 PHE 338 1.000 67.741 59.081 117.924 -99.200 -91.000 PHE 354 1.000 75.727 60.673 119.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aipA1 LYS 9 HA 0.01 -0.04 0.26 -0.75 4.32 3.80 1aipA1 LYS 9 HB2 0.02 0.15 0.06 -0.04 1.87 2.05 1aipA1 LYS 9 HB3 0.02 -0.10 0.05 -0.04 1.79 1.71 1aipA1 LYS 9 HG2 0.03 -0.09 -0.02 -0.04 1.46 1.34 1aipA1 LYS 9 HG3 0.02 0.06 -0.27 -0.04 1.46 1.23 1aipA1 LYS 9 HD2 0.06 -0.08 -0.07 -0.04 1.69 1.55 1aipA1 LYS 9 HD3 0.11 -0.07 -0.18 -0.04 1.68 1.49 1aipA1 LYS 9 HE2 0.04 -0.03 -0.56 -0.04 2.99 2.40 1aipA1 LYS 9 HE3 0.04 0.01 -0.09 -0.04 2.99 2.91 1aipA1 PRO 10 HA 0.01 -0.02 0.41 -0.51 4.44 4.32 1aipA1 PRO 10 HB2 -0.05 -0.03 -0.00 -0.04 2.28 2.16 1aipA1 PRO 10 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 1aipA1 PRO 10 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1aipA1 PRO 10 HG3 0.00 -0.00 0.10 -0.04 2.03 2.09 1aipA1 PRO 10 HD2 -0.00 0.26 0.23 -0.04 3.68 4.13 1aipA1 PRO 10 HD3 0.00 0.08 0.19 -0.04 3.65 3.88 1aipA1 HIS 11 H 0.06 0.17 0.25 -0.55 8.41 8.35 1aipA1 HIS 11 HA -0.08 0.30 1.15 -0.75 4.63 5.25 1aipA1 HIS 11 HB2 -0.09 0.06 -0.00 -0.04 3.26 3.19 1aipA1 HIS 11 HB3 -0.05 -0.05 0.10 -0.04 3.20 3.16 1aipA1 HIS 11 HD2 -0.01 -0.04 -0.52 -0.04 6.97 6.35 1aipA1 HIS 11 HE1 0.12 -0.05 -0.16 -0.04 7.75 7.61 1aipA1 VAL 12 H -0.58 0.64 0.41 -0.55 8.24 8.15 1aipA1 VAL 12 HA 0.09 0.16 0.92 -0.75 4.13 4.54 1aipA1 VAL 12 HB -0.13 -0.03 -0.07 -0.04 2.12 1.85 1aipA1 VAL 12 HG13 0.17 -0.03 -0.25 -0.04 0.97 0.83 1aipA1 VAL 12 HG23 0.01 0.02 -0.22 -0.04 0.95 0.71 1aipA1 ASN 13 H 0.09 0.22 0.26 -0.55 8.53 8.56 1aipA1 ASN 13 HA 0.07 0.23 1.08 -0.75 4.76 5.39 1aipA1 ASN 13 HB2 0.06 0.04 0.28 -0.04 2.88 3.22 1aipA1 ASN 13 HB3 0.04 -0.07 -0.06 -0.04 2.79 2.66 1aipA1 ASN 13 HD21 0.06 0.02 -0.04 -0.04 7.03 7.02 1aipA1 ASN 13 HD22 0.08 0.06 0.11 -0.04 7.74 7.94 1aipA1 VAL 14 H -0.01 0.65 0.42 -0.55 8.24 8.75 1aipA1 VAL 14 HA -0.02 0.44 1.03 -0.75 4.13 4.82 1aipA1 VAL 14 HB -0.06 -0.06 -0.04 -0.04 2.12 1.92 1aipA1 VAL 14 HG13 0.07 0.01 -0.33 -0.04 0.97 0.67 1aipA1 VAL 14 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.67 1aipA1 GLY 15 H -0.14 0.36 0.39 -0.55 8.43 8.50 1aipA1 GLY 15 HA2 -0.40 0.24 0.96 -0.51 4.01 4.30 1aipA1 GLY 15 HA3 -0.18 0.00 0.21 -0.51 4.01 3.54 1aipA1 THR 16 H -0.13 0.32 0.16 -0.55 8.28 8.08 1aipA1 THR 16 HA -0.06 0.35 1.13 -0.75 4.39 5.06 1aipA1 THR 16 HB 0.00 -0.09 -0.07 -0.04 4.32 4.12 1aipA1 THR 16 HG23 0.20 0.02 -0.12 -0.04 1.22 1.28 1aipA1 ILE 17 H -0.10 0.62 0.33 -0.55 8.25 8.55 1aipA1 ILE 17 HA -0.20 0.21 0.95 -0.75 4.18 4.39 1aipA1 ILE 17 HB -0.30 -0.03 0.04 -0.04 1.89 1.56 1aipA1 ILE 17 HG12 -0.17 -0.10 -0.23 -0.04 1.49 0.95 1aipA1 ILE 17 HG13 -0.13 0.04 -0.19 -0.04 1.21 0.90 1aipA1 ILE 17 HG23 -0.19 0.02 -0.27 -0.04 0.93 0.45 1aipA1 ILE 17 HD13 -0.11 0.09 -0.16 -0.04 0.88 0.66 1aipA1 GLY 18 H -0.50 0.30 0.19 -0.55 8.43 7.87 1aipA1 GLY 18 HA2 -0.44 -0.01 0.32 -0.51 4.01 3.37 1aipA1 GLY 18 HA3 -0.10 0.25 0.83 -0.51 4.01 4.48 1aipA1 HIS 19 H 0.10 0.17 0.19 -0.55 8.41 8.32 1aipA1 HIS 19 HA -0.02 0.10 0.53 -0.75 4.63 4.48 1aipA1 HIS 19 HB2 -0.28 0.04 0.17 -0.04 3.26 3.15 1aipA1 HIS 19 HB3 -0.78 -0.02 0.10 -0.04 3.20 2.45 1aipA1 HIS 19 HD2 -0.11 -0.00 0.05 -0.04 6.97 6.86 1aipA1 HIS 19 HE1 -0.03 0.08 0.05 -0.04 7.75 7.80 1aipA1 VAL 20 H -0.21 0.23 0.24 -0.55 8.24 7.95 1aipA1 VAL 20 HA 0.02 0.05 0.41 -0.75 4.13 3.86 1aipA1 VAL 20 HB 0.01 0.05 0.02 -0.04 2.12 2.17 1aipA1 VAL 20 HG13 -0.01 0.01 0.08 -0.04 0.97 1.01 1aipA1 VAL 20 HG23 -0.13 0.04 0.17 -0.04 0.95 1.00 1aipA1 ASP 21 H 0.61 0.13 -0.14 -0.55 8.40 8.46 1aipA1 ASP 21 HA 0.10 0.15 0.54 -0.75 4.63 4.66 1aipA1 ASP 21 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.69 1aipA1 ASP 21 HB3 0.05 0.06 0.16 -0.04 2.70 2.93 1aipA1 HIS 22 H 0.21 0.34 -0.78 -0.55 8.41 7.64 1aipA1 HIS 22 HA -0.01 0.17 0.79 -0.75 4.63 4.82 1aipA1 HIS 22 HB2 0.08 0.36 0.07 -0.04 3.26 3.73 1aipA1 HIS 22 HB3 0.03 -0.04 -0.10 -0.04 3.20 3.04 1aipA1 HIS 22 HD2 -0.12 0.13 -0.39 -0.04 6.97 6.54 1aipA1 HIS 22 HE1 -0.01 0.30 0.06 -0.04 7.75 8.05 1aipA1 GLY 23 H 0.10 0.40 -0.15 -0.55 8.43 8.23 1aipA1 GLY 23 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1aipA1 GLY 23 HA3 0.02 0.10 0.54 -0.51 4.01 4.16 1aipA1 LYS 24 H 0.05 0.24 -0.09 -0.55 8.42 8.06 1aipA1 LYS 24 HA -0.01 0.09 0.27 -0.75 4.32 3.92 1aipA1 LYS 24 HB2 -0.01 0.07 -0.11 -0.04 1.87 1.79 1aipA1 LYS 24 HB3 0.01 0.06 -0.13 -0.04 1.79 1.68 1aipA1 LYS 24 HG2 -0.00 -0.22 -0.00 -0.04 1.46 1.20 1aipA1 LYS 24 HG3 -0.02 0.08 -0.20 -0.04 1.46 1.28 1aipA1 LYS 24 HD2 -0.06 -0.03 -0.41 -0.04 1.69 1.15 1aipA1 LYS 24 HD3 -0.05 -0.07 -0.24 -0.04 1.68 1.28 1aipA1 LYS 24 HE2 -0.06 0.04 -0.27 -0.04 2.99 2.66 1aipA1 LYS 24 HE3 -0.13 -0.07 -0.02 -0.04 2.99 2.73 1aipA1 THR 25 H -0.01 0.06 -0.23 -0.55 8.28 7.55 1aipA1 THR 25 HA -0.04 0.16 0.34 -0.75 4.39 4.10 1aipA1 THR 25 HB -0.03 -0.08 0.04 -0.04 4.32 4.21 1aipA1 THR 25 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.07 1aipA1 THR 26 H -0.05 -0.00 -0.23 -0.55 8.28 7.45 1aipA1 THR 26 HA -0.11 0.11 0.35 -0.75 4.39 3.98 1aipA1 THR 26 HB -0.07 0.04 0.09 -0.04 4.32 4.34 1aipA1 THR 26 HG23 -0.11 -0.01 -0.24 -0.04 1.22 0.82 1aipA1 LEU 27 H -0.11 0.71 -0.12 -0.55 8.37 8.30 1aipA1 LEU 27 HA -0.26 -0.07 0.32 -0.75 4.35 3.58 1aipA1 LEU 27 HB2 -0.23 -0.11 -0.00 -0.04 1.64 1.25 1aipA1 LEU 27 HB3 -0.16 0.14 0.05 -0.04 1.64 1.62 1aipA1 LEU 27 HG -0.33 0.09 -0.44 -0.04 1.64 0.91 1aipA1 LEU 27 HD13 -0.80 -0.03 -0.10 -0.04 0.93 -0.04 1aipA1 LEU 27 HD23 -0.32 0.01 -0.17 -0.04 0.89 0.37 1aipA1 THR 28 H -0.16 0.50 -0.28 -0.55 8.28 7.78 1aipA1 THR 28 HA -0.41 0.03 0.29 -0.75 4.39 3.55 1aipA1 THR 28 HB -0.15 0.17 0.14 -0.04 4.32 4.44 1aipA1 THR 28 HG23 -0.28 0.00 -0.19 -0.04 1.22 0.71 1aipA1 ALA 29 H -0.20 0.38 -0.21 -0.55 8.40 7.83 1aipA1 ALA 29 HA -0.24 0.04 0.36 -0.75 4.34 3.74 1aipA1 ALA 29 HB3 -0.27 0.02 0.08 -0.04 1.41 1.21 1aipA1 ALA 30 H -0.27 0.50 -0.19 -0.55 8.40 7.90 1aipA1 ALA 30 HA -0.27 -0.01 0.32 -0.75 4.34 3.62 1aipA1 ALA 30 HB3 -0.25 0.01 0.04 -0.04 1.41 1.17 1aipA1 LEU 31 H -0.38 0.56 -0.24 -0.55 8.37 7.76 1aipA1 LEU 31 HA -0.50 -0.02 0.37 -0.75 4.35 3.45 1aipA1 LEU 31 HB2 -0.64 0.22 0.07 -0.04 1.64 1.24 1aipA1 LEU 31 HB3 -1.13 -0.02 -0.10 -0.04 1.64 0.35 1aipA1 LEU 31 HG -0.45 -0.04 -0.08 -0.04 1.64 1.02 1aipA1 LEU 31 HD13 -0.37 -0.02 -0.19 -0.04 0.93 0.32 1aipA1 LEU 31 HD23 -0.48 -0.01 -0.12 -0.04 0.89 0.23 1aipA1 THR 32 H -0.27 0.38 -0.20 -0.55 8.28 7.64 1aipA1 THR 32 HA -0.08 0.06 0.41 -0.75 4.39 4.03 1aipA1 THR 32 HB 0.15 -0.01 0.07 -0.04 4.32 4.49 1aipA1 THR 32 HG23 0.12 0.02 0.08 -0.04 1.22 1.40 1aipA1 TYR 33 H 0.06 0.41 -0.02 -0.55 8.29 8.20 1aipA1 TYR 33 HA -0.05 0.09 0.45 -0.75 4.56 4.29 1aipA1 TYR 33 HB2 -0.14 0.01 0.10 -0.04 3.06 2.98 1aipA1 TYR 33 HB3 -0.08 0.02 -0.02 -0.04 2.98 2.86 1aipA1 TYR 33 HD2 -0.05 -0.04 -0.12 -0.04 7.15 6.89 1aipA1 TYR 33 HE2 0.17 -0.01 -0.03 -0.04 6.85 6.93 1aipA1 VAL 34 H -0.14 0.39 -0.35 -0.55 8.24 7.60 1aipA1 VAL 34 HA -0.05 0.08 0.35 -0.75 4.13 3.75 1aipA1 VAL 34 HB -0.43 0.13 0.07 -0.04 2.12 1.84 1aipA1 VAL 34 HG13 -0.88 -0.03 -0.27 -0.04 0.97 -0.26 1aipA1 VAL 34 HG23 -0.17 -0.04 -0.03 -0.04 0.95 0.67 1aipA1 THR 35 H -0.21 0.41 -0.17 -0.55 8.28 7.76 1aipA1 THR 35 HA -0.04 0.06 0.61 -0.75 4.39 4.26 1aipA1 THR 35 HB -0.23 -0.05 0.02 -0.04 4.32 4.02 1aipA1 THR 35 HG23 0.05 0.01 -0.00 -0.04 1.22 1.23 1aipA1 ALA 36 H -0.00 0.35 -0.18 -0.55 8.40 8.02 1aipA1 ALA 36 HA 0.04 0.06 0.45 -0.75 4.34 4.14 1aipA1 ALA 36 HB3 -0.02 0.09 0.17 -0.04 1.41 1.61 1aipA1 ALA 37 H 0.07 0.26 -0.40 -0.55 8.40 7.79 1aipA1 ALA 37 HA 0.05 0.02 0.37 -0.75 4.34 4.03 1aipA1 ALA 37 HB3 0.09 0.10 0.10 -0.04 1.41 1.66 1aipA1 GLU 38 H 0.13 0.34 -0.66 -0.55 8.60 7.87 1aipA1 GLU 38 HA 0.09 0.05 0.73 -0.75 4.29 4.41 1aipA1 GLU 38 HB2 0.38 0.11 0.03 -0.04 2.09 2.56 1aipA1 GLU 38 HB3 0.13 -0.11 0.07 -0.04 1.99 2.04 1aipA1 GLU 38 HG2 0.27 0.19 -0.63 -0.04 2.34 2.13 1aipA1 GLU 38 HG3 0.51 -0.10 -0.05 -0.04 2.34 2.66 1aipA1 ASN 39 H 0.11 0.35 0.10 -0.55 8.53 8.55 1aipA1 ASN 39 HA 0.08 0.14 0.96 -0.75 4.76 5.18 1aipA1 ASN 39 HB2 0.11 0.03 0.17 -0.04 2.88 3.15 1aipA1 ASN 39 HB3 0.09 -0.07 0.08 -0.04 2.79 2.85 1aipA1 ASN 39 HD21 0.09 0.01 -0.15 -0.04 7.03 6.94 1aipA1 ASN 39 HD22 0.08 -0.08 -0.04 -0.04 7.74 7.67 1aipA1 PRO 40 HA 0.03 0.07 0.11 -0.51 4.44 4.14 1aipA1 PRO 40 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1aipA1 PRO 40 HB3 0.03 -0.01 0.04 -0.04 2.02 2.03 1aipA1 PRO 40 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 1aipA1 PRO 40 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 1aipA1 PRO 40 HD2 0.06 0.21 0.30 -0.04 3.68 4.21 1aipA1 PRO 40 HD3 0.05 0.15 -0.29 -0.04 3.65 3.52 1aipA1 THR 65 HA 0.04 -0.15 0.21 -0.75 4.39 3.74 1aipA1 THR 65 HB 0.04 0.04 0.02 -0.04 4.32 4.38 1aipA1 THR 65 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1aipA1 ALA 66 H 0.05 0.02 0.07 -0.55 8.40 8.00 1aipA1 ALA 66 HA 0.04 0.06 0.49 -0.75 4.34 4.17 1aipA1 ALA 66 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1aipA1 HIS 67 H -0.03 0.19 0.31 -0.55 8.41 8.33 1aipA1 HIS 67 HA 0.08 0.26 1.12 -0.75 4.63 5.33 1aipA1 HIS 67 HB2 0.08 -0.02 0.12 -0.04 3.26 3.41 1aipA1 HIS 67 HB3 0.05 0.04 -0.12 -0.04 3.20 3.13 1aipA1 HIS 67 HD2 0.03 0.23 0.13 -0.04 6.97 7.31 1aipA1 HIS 67 HE1 0.06 -0.02 0.00 -0.04 7.75 7.75 1aipA1 VAL 68 H 0.20 0.23 0.27 -0.55 8.24 8.39 1aipA1 VAL 68 HA 0.01 0.19 0.68 -0.75 4.13 4.25 1aipA1 VAL 68 HB 0.07 -0.02 -0.08 -0.04 2.12 2.05 1aipA1 VAL 68 HG13 0.04 0.03 0.05 -0.04 0.97 1.05 1aipA1 VAL 68 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1aipA1 GLU 69 H 0.08 0.20 0.10 -0.55 8.60 8.43 1aipA1 GLU 69 HA -0.05 0.28 1.09 -0.75 4.29 4.86 1aipA1 GLU 69 HB2 0.13 -0.09 0.11 -0.04 2.09 2.19 1aipA1 GLU 69 HB3 0.04 0.01 0.00 -0.04 1.99 2.01 1aipA1 GLU 69 HG2 0.22 0.04 0.04 -0.04 2.34 2.60 1aipA1 GLU 69 HG3 0.13 0.04 0.24 -0.04 2.34 2.71 1aipA1 TYR 70 H -0.45 0.67 0.34 -0.55 8.29 8.30 1aipA1 TYR 70 HA -0.05 0.10 0.50 -0.75 4.56 4.35 1aipA1 TYR 70 HB2 -0.06 0.04 0.04 -0.04 3.06 3.04 1aipA1 TYR 70 HB3 -0.05 0.08 -0.09 -0.04 2.98 2.88 1aipA1 TYR 70 HD2 -0.05 0.02 -0.48 -0.04 7.15 6.59 1aipA1 TYR 70 HE2 -0.27 -0.02 -0.21 -0.04 6.85 6.31 1aipA1 GLU 71 H 0.11 0.26 0.17 -0.55 8.60 8.61 1aipA1 GLU 71 HA 0.12 0.09 1.03 -0.75 4.29 4.77 1aipA1 GLU 71 HB2 0.01 0.29 0.05 -0.04 2.09 2.40 1aipA1 GLU 71 HB3 -0.29 -0.12 -0.05 -0.04 1.99 1.48 1aipA1 GLU 71 HG2 0.03 -0.10 0.02 -0.04 2.34 2.26 1aipA1 GLU 71 HG3 0.08 0.05 -0.02 -0.04 2.34 2.41 1aipA1 THR 72 H 0.26 0.35 0.15 -0.55 8.28 8.49 1aipA1 THR 72 HA 0.27 0.13 0.62 -0.75 4.39 4.65 1aipA1 THR 72 HB 0.27 -0.23 0.20 -0.04 4.32 4.52 1aipA1 THR 72 HG23 0.31 0.02 -0.06 -0.04 1.22 1.45 1aipA1 ALA 73 H 0.18 0.03 0.12 -0.55 8.40 8.19 1aipA1 ALA 73 HA 0.09 0.18 0.50 -0.75 4.34 4.35 1aipA1 ALA 73 HB3 0.07 -0.02 0.09 -0.04 1.41 1.51 1aipA1 LYS 74 H 0.11 -0.09 -0.01 -0.55 8.42 7.88 1aipA1 LYS 74 HA 0.04 0.11 0.43 -0.75 4.32 4.15 1aipA1 LYS 74 HB2 0.10 -0.07 0.10 -0.04 1.87 1.97 1aipA1 LYS 74 HB3 0.05 0.08 -0.01 -0.04 1.79 1.87 1aipA1 LYS 74 HG2 0.06 -0.08 -0.01 -0.04 1.46 1.40 1aipA1 LYS 74 HG3 0.09 -0.03 0.03 -0.04 1.46 1.51 1aipA1 LYS 74 HD2 0.05 0.09 -0.02 -0.04 1.69 1.77 1aipA1 LYS 74 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 1aipA1 LYS 74 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1aipA1 LYS 74 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1aipA1 ARG 75 H 0.05 -0.06 -0.06 -0.55 8.46 7.84 1aipA1 ARG 75 HA -0.08 0.37 0.94 -0.75 4.34 4.81 1aipA1 ARG 75 HB2 -0.66 -0.06 -0.19 -0.04 1.90 0.94 1aipA1 ARG 75 HB3 -0.28 0.11 -0.10 -0.04 1.80 1.48 1aipA1 ARG 75 HG2 -0.04 0.09 -0.37 -0.04 1.67 1.31 1aipA1 ARG 75 HG3 0.01 -0.17 -0.21 -0.04 1.67 1.26 1aipA1 ARG 75 HD2 -0.09 0.01 -0.20 -0.04 3.22 2.90 1aipA1 ARG 75 HD3 0.00 0.00 -0.11 -0.04 3.22 3.08 1aipA1 HIS 76 H -0.23 0.84 0.30 -0.55 8.41 8.78 1aipA1 HIS 76 HA -0.20 0.04 0.91 -0.75 4.63 4.62 1aipA1 HIS 76 HB2 -0.08 0.05 -0.01 -0.04 3.26 3.19 1aipA1 HIS 76 HB3 -0.17 0.08 0.20 -0.04 3.20 3.26 1aipA1 HIS 76 HD2 -0.42 -0.08 -0.37 -0.04 6.97 6.06 1aipA1 HIS 76 HE1 0.05 -0.04 -0.06 -0.04 7.75 7.65 1aipA1 TYR 77 H -0.58 0.54 0.39 -0.55 8.29 8.09 1aipA1 TYR 77 HA -0.44 0.33 1.31 -0.75 4.56 5.01 1aipA1 TYR 77 HB2 -1.17 0.03 0.04 -0.04 3.06 1.91 1aipA1 TYR 77 HB3 -0.43 -0.02 -0.02 -0.04 2.98 2.47 1aipA1 TYR 77 HD2 -0.11 0.05 -0.15 -0.04 7.15 6.90 1aipA1 TYR 77 HE2 0.04 -0.02 -0.18 -0.04 6.85 6.65 1aipA1 SER 78 H -0.05 0.55 0.45 -0.55 8.46 8.86 1aipA1 SER 78 HA 0.06 0.20 0.98 -0.75 4.49 4.98 1aipA1 SER 78 HB2 0.08 0.01 -0.01 -0.04 3.95 3.99 1aipA1 SER 78 HB3 0.24 0.01 -0.04 -0.04 3.93 4.11 1aipA1 HIS 79 H 0.23 0.57 0.34 -0.55 8.41 9.01 1aipA1 HIS 79 HA 0.05 0.35 1.19 -0.75 4.63 5.46 1aipA1 HIS 79 HB2 0.11 0.07 0.11 -0.04 3.26 3.52 1aipA1 HIS 79 HB3 0.08 -0.06 0.06 -0.04 3.20 3.24 1aipA1 HIS 79 HD2 0.02 0.02 -0.03 -0.04 6.97 6.93 1aipA1 HIS 79 HE1 0.01 -0.03 -0.21 -0.04 7.75 7.48 1aipA1 VAL 80 H -0.22 0.71 0.55 -0.55 8.24 8.73 1aipA1 VAL 80 HA 0.05 0.20 0.69 -0.75 4.13 4.32 1aipA1 VAL 80 HB -0.05 -0.12 -0.08 -0.04 2.12 1.83 1aipA1 VAL 80 HG13 0.12 -0.02 0.01 -0.04 0.97 1.04 1aipA1 VAL 80 HG23 0.00 0.08 -0.16 -0.04 0.95 0.83 1aipA1 ASP 81 H 0.05 0.28 0.17 -0.55 8.40 8.36 1aipA1 ASP 81 HA -0.01 0.08 0.85 -0.75 4.63 4.80 1aipA1 ASP 81 HB2 0.06 0.14 -0.15 -0.04 2.71 2.72 1aipA1 ASP 81 HB3 0.04 -0.01 0.07 -0.04 2.70 2.75 1aipA1 CYS 82 H -0.06 0.40 0.14 -0.55 8.50 8.42 1aipA1 CYS 82 HA 0.01 0.23 1.05 -0.75 4.58 5.12 1aipA1 CYS 82 HB2 -0.16 -0.03 0.19 -0.04 2.97 2.92 1aipA1 CYS 82 HB3 -0.18 0.02 0.01 -0.04 2.97 2.77 1aipA1 PRO 83 HA -0.02 0.08 0.63 -0.51 4.44 4.62 1aipA1 PRO 83 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1aipA1 PRO 83 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1aipA1 PRO 83 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 1aipA1 PRO 83 HG3 0.02 0.09 0.01 -0.04 2.03 2.11 1aipA1 PRO 83 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 1aipA1 PRO 83 HD3 0.03 0.38 -0.31 -0.04 3.65 3.71 1aipA1 GLY 84 H 0.04 0.26 0.07 -0.55 8.43 8.25 1aipA1 GLY 84 HA2 0.06 0.20 0.92 -0.51 4.01 4.68 1aipA1 GLY 84 HA3 0.06 -0.02 0.26 -0.51 4.01 3.80 1aipA1 HIS 85 H 0.17 0.17 0.14 -0.55 8.41 8.34 1aipA1 HIS 85 HA 0.06 0.19 0.51 -0.75 4.63 4.63 1aipA1 HIS 85 HB2 0.03 0.06 0.09 -0.04 3.26 3.40 1aipA1 HIS 85 HB3 0.03 -0.12 0.21 -0.04 3.20 3.28 1aipA1 HIS 85 HD2 0.02 0.07 0.00 -0.04 6.97 7.01 1aipA1 HIS 85 HE1 0.04 0.06 -0.09 -0.04 7.75 7.72 1aipA1 ALA 86 H 0.20 0.08 0.10 -0.55 8.40 8.24 1aipA1 ALA 86 HA 0.25 0.15 0.38 -0.75 4.34 4.37 1aipA1 ALA 86 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1aipA1 ASP 87 H 0.08 -0.04 -0.31 -0.55 8.40 7.59 1aipA1 ASP 87 HA -0.02 0.11 0.33 -0.75 4.63 4.29 1aipA1 ASP 87 HB2 0.04 -0.16 0.02 -0.04 2.71 2.57 1aipA1 ASP 87 HB3 0.02 0.10 -0.09 -0.04 2.70 2.68 1aipA1 TYR 88 H 0.14 0.31 -0.42 -0.55 8.29 7.76 1aipA1 TYR 88 HA -0.05 0.02 0.45 -0.75 4.56 4.24 1aipA1 TYR 88 HB2 -0.05 0.05 0.19 -0.04 3.06 3.20 1aipA1 TYR 88 HB3 -0.10 0.10 0.15 -0.04 2.98 3.10 1aipA1 TYR 88 HD2 -0.07 0.03 -0.09 -0.04 7.15 6.98 1aipA1 TYR 88 HE2 -0.05 0.04 -0.10 -0.04 6.85 6.70 1aipA1 ILE 89 H 0.05 0.42 -0.14 -0.55 8.25 8.03 1aipA1 ILE 89 HA -0.08 0.07 0.32 -0.75 4.18 3.73 1aipA1 ILE 89 HB 0.06 0.14 0.19 -0.04 1.89 2.24 1aipA1 ILE 89 HG12 0.08 -0.02 -0.04 -0.04 1.49 1.48 1aipA1 ILE 89 HG13 0.02 0.04 -0.01 -0.04 1.21 1.22 1aipA1 ILE 89 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.68 1aipA1 ILE 89 HD13 -0.06 -0.05 -0.04 -0.04 0.88 0.69 1aipA1 LYS 90 H -0.09 0.36 -0.20 -0.55 8.42 7.94 1aipA1 LYS 90 HA -0.18 0.06 0.36 -0.75 4.32 3.80 1aipA1 LYS 90 HB2 -0.20 0.00 0.09 -0.04 1.87 1.73 1aipA1 LYS 90 HB3 -0.22 0.09 0.09 -0.04 1.79 1.71 1aipA1 LYS 90 HG2 -0.60 -0.01 -0.02 -0.04 1.46 0.79 1aipA1 LYS 90 HG3 -1.23 0.01 0.00 -0.04 1.46 0.21 1aipA1 LYS 90 HD2 -0.27 0.01 -0.03 -0.04 1.69 1.35 1aipA1 LYS 90 HD3 -0.43 0.00 -0.05 -0.04 1.68 1.16 1aipA1 LYS 90 HE2 -0.75 0.05 -0.01 -0.04 2.99 2.25 1aipA1 LYS 90 HE3 -0.18 -0.05 -0.01 -0.04 2.99 2.71 1aipA1 ASN 91 H -0.23 0.42 -0.14 -0.55 8.53 8.03 1aipA1 ASN 91 HA -0.18 0.06 0.52 -0.75 4.76 4.40 1aipA1 ASN 91 HB2 -0.32 0.09 0.14 -0.04 2.88 2.75 1aipA1 ASN 91 HB3 -0.17 -0.12 0.08 -0.04 2.79 2.54 1aipA1 ASN 91 HD21 -0.06 -0.08 -0.00 -0.04 7.03 6.84 1aipA1 ASN 91 HD22 -0.08 -0.04 0.01 -0.04 7.74 7.59 1aipA1 MET 92 H -0.41 0.63 -0.13 -0.55 8.47 8.01 1aipA1 MET 92 HA -0.26 0.12 0.25 -0.75 4.52 3.87 1aipA1 MET 92 HB2 -0.61 -0.09 -0.01 -0.04 2.15 1.40 1aipA1 MET 92 HB3 -0.22 0.10 0.11 -0.04 2.03 1.98 1aipA1 MET 92 HG2 -0.09 0.07 -0.00 -0.04 2.63 2.57 1aipA1 MET 92 HG3 -0.02 -0.05 -0.06 -0.04 2.56 2.39 1aipA1 MET 92 HE3 0.00 -0.03 -0.05 -0.04 2.10 1.99 1aipA1 ILE 93 H -0.16 0.29 -0.48 -0.55 8.25 7.35 1aipA1 ILE 93 HA -0.10 0.11 0.49 -0.75 4.18 3.93 1aipA1 ILE 93 HB -0.11 0.05 0.13 -0.04 1.89 1.92 1aipA1 ILE 93 HG12 -0.07 -0.03 -0.04 -0.04 1.49 1.30 1aipA1 ILE 93 HG13 -0.07 0.06 -0.07 -0.04 1.21 1.09 1aipA1 ILE 93 HG23 -0.10 0.00 -0.30 -0.04 0.93 0.49 1aipA1 ILE 93 HD13 -0.01 -0.05 -0.24 -0.04 0.88 0.53 1aipA1 THR 94 H -0.15 0.63 0.06 -0.55 8.28 8.27 1aipA1 THR 94 HA -0.09 0.07 0.55 -0.75 4.39 4.17 1aipA1 THR 94 HB -0.09 -0.05 0.21 -0.04 4.32 4.35 1aipA1 THR 94 HG23 -0.17 0.10 0.09 -0.04 1.22 1.20 1aipA1 GLY 95 H -0.09 0.31 -1.54 -0.55 8.43 6.56 1aipA1 GLY 95 HA2 -0.07 0.13 0.21 -0.51 4.01 3.77 1aipA1 GLY 95 HA3 -0.06 -0.07 0.20 -0.51 4.01 3.58 1aipA1 ALA 96 H -0.10 0.13 -0.82 -0.55 8.40 7.06 1aipA1 ALA 96 HA -0.07 -0.00 0.38 -0.75 4.34 3.90 1aipA1 ALA 96 HB3 -0.09 -0.07 0.10 -0.04 1.41 1.31 1aipA1 ALA 97 H -0.16 0.00 -0.23 -0.55 8.40 7.47 1aipA1 ALA 97 HA -0.04 0.02 0.31 -0.75 4.34 3.88 1aipA1 ALA 97 HB3 -0.21 -0.04 -0.08 -0.04 1.41 1.04 1aipA1 GLN 98 H 0.04 -0.02 -0.03 -0.55 8.47 7.92 1aipA1 GLN 98 HA 0.03 0.11 0.32 -0.75 4.36 4.07 1aipA1 GLN 98 HB2 -0.01 0.07 -0.29 -0.04 2.15 1.88 1aipA1 GLN 98 HB3 0.01 -0.08 0.18 -0.04 2.02 2.09 1aipA1 GLN 98 HG2 -0.03 0.19 -0.00 -0.04 2.40 2.52 1aipA1 GLN 98 HG3 -0.01 -0.08 0.03 -0.04 2.39 2.29 1aipA1 GLN 98 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1aipA1 GLN 98 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1aipA1 MET 99 H 0.15 0.08 -0.01 -0.55 8.47 8.14 1aipA1 MET 99 HA 0.04 0.02 0.34 -0.75 4.52 4.16 1aipA1 MET 99 HB2 0.05 0.04 0.06 -0.04 2.15 2.26 1aipA1 MET 99 HB3 -0.01 0.05 -0.11 -0.04 2.03 1.93 1aipA1 MET 99 HG2 0.02 -0.01 -0.16 -0.04 2.63 2.43 1aipA1 MET 99 HG3 0.10 -0.02 -0.07 -0.04 2.56 2.52 1aipA1 MET 99 HE3 -0.38 0.00 -0.17 -0.04 2.10 1.51 1aipA1 ASP 100 H 0.05 0.45 0.46 -0.55 8.40 8.81 1aipA1 ASP 100 HA 0.04 0.12 0.57 -0.75 4.63 4.60 1aipA1 ASP 100 HB2 0.09 0.01 0.21 -0.04 2.71 2.97 1aipA1 ASP 100 HB3 0.08 0.05 0.24 -0.04 2.70 3.03 1aipA1 GLY 101 H 0.03 0.14 -0.14 -0.55 8.43 7.92 1aipA1 GLY 101 HA2 0.05 0.07 0.41 -0.51 4.01 4.03 1aipA1 GLY 101 HA3 0.10 0.10 0.38 -0.51 4.01 4.08 1aipA1 ALA 102 H 0.02 0.57 0.30 -0.55 8.40 8.74 1aipA1 ALA 102 HA -0.06 -0.01 0.95 -0.75 4.34 4.47 1aipA1 ALA 102 HB3 -0.10 0.01 -0.13 -0.04 1.41 1.15 1aipA1 ILE 103 H -0.07 0.76 0.39 -0.55 8.25 8.79 1aipA1 ILE 103 HA -0.02 0.27 0.95 -0.75 4.18 4.63 1aipA1 ILE 103 HB -0.01 -0.07 0.09 -0.04 1.89 1.86 1aipA1 ILE 103 HG12 -0.00 0.05 -0.18 -0.04 1.49 1.31 1aipA1 ILE 103 HG13 -0.01 -0.03 -0.15 -0.04 1.21 0.97 1aipA1 ILE 103 HG23 0.01 -0.02 -0.31 -0.04 0.93 0.57 1aipA1 ILE 103 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 1aipA1 LEU 104 H -0.02 0.80 0.41 -0.55 8.37 9.02 1aipA1 LEU 104 HA -0.04 0.22 0.96 -0.75 4.35 4.73 1aipA1 LEU 104 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.56 1aipA1 LEU 104 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 1aipA1 LEU 104 HG 0.03 -0.09 -0.30 -0.04 1.64 1.24 1aipA1 LEU 104 HD13 -0.01 0.06 -0.03 -0.04 0.93 0.90 1aipA1 LEU 104 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.73 1aipA1 VAL 105 H 0.01 0.50 0.28 -0.55 8.24 8.48 1aipA1 VAL 105 HA 0.13 0.33 1.11 -0.75 4.13 4.94 1aipA1 VAL 105 HB 0.06 -0.07 0.02 -0.04 2.12 2.09 1aipA1 VAL 105 HG13 0.15 -0.04 -0.34 -0.04 0.97 0.70 1aipA1 VAL 105 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 1aipA1 VAL 106 H 0.07 0.51 0.28 -0.55 8.24 8.54 1aipA1 VAL 106 HA 0.39 0.10 1.00 -0.75 4.13 4.86 1aipA1 VAL 106 HB 0.15 -0.02 -0.07 -0.04 2.12 2.15 1aipA1 VAL 106 HG13 0.07 0.04 -0.27 -0.04 0.97 0.77 1aipA1 VAL 106 HG23 -0.02 0.03 -0.39 -0.04 0.95 0.53 1aipA1 SER 107 H -1.07 0.16 0.13 -0.55 8.46 7.13 1aipA1 SER 107 HA -0.26 0.14 0.56 -0.75 4.49 4.18 1aipA1 SER 107 HB2 -0.85 0.05 0.14 -0.04 3.95 3.26 1aipA1 SER 107 HB3 -0.80 -0.02 0.20 -0.04 3.93 3.28 1aipA1 ALA 108 H -0.15 0.71 0.19 -0.55 8.40 8.60 1aipA1 ALA 108 HA -0.09 0.05 0.34 -0.75 4.34 3.89 1aipA1 ALA 108 HB3 -0.09 0.02 -0.04 -0.04 1.41 1.25 1aipA1 ALA 109 H -0.13 -0.01 -0.31 -0.55 8.40 7.40 1aipA1 ALA 109 HA -0.06 0.13 0.39 -0.75 4.34 4.05 1aipA1 ALA 109 HB3 -0.08 0.00 0.06 -0.04 1.41 1.35 1aipA1 ASP 110 H -0.15 -0.03 -0.17 -0.55 8.40 7.51 1aipA1 ASP 110 HA -0.03 0.14 0.75 -0.75 4.63 4.75 1aipA1 ASP 110 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.73 1aipA1 ASP 110 HB3 0.04 0.05 -0.01 -0.04 2.70 2.74 1aipA1 GLY 111 H -0.09 0.46 0.04 -0.55 8.43 8.29 1aipA1 GLY 111 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 1aipA1 GLY 111 HA3 -0.00 0.17 0.66 -0.51 4.01 4.32 1aipA1 PRO 112 HA 0.10 -0.06 0.38 -0.51 4.44 4.35 1aipA1 PRO 112 HB2 0.04 0.05 -0.09 -0.04 2.28 2.23 1aipA1 PRO 112 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 1aipA1 PRO 112 HG2 0.03 0.06 0.01 -0.04 2.03 2.09 1aipA1 PRO 112 HG3 0.03 0.02 0.03 -0.04 2.03 2.08 1aipA1 PRO 112 HD2 0.02 0.16 0.16 -0.04 3.68 3.98 1aipA1 PRO 112 HD3 0.01 0.10 0.20 -0.04 3.65 3.92 1aipA1 MET 113 H 0.07 0.06 0.21 -0.55 8.47 8.27 1aipA1 MET 113 HA 0.03 0.33 0.84 -0.75 4.52 4.97 1aipA1 MET 113 HB2 0.03 -0.15 0.12 -0.04 2.15 2.11 1aipA1 MET 113 HB3 0.04 -0.00 0.12 -0.04 2.03 2.14 1aipA1 MET 113 HG2 0.06 0.07 -0.06 -0.04 2.63 2.66 1aipA1 MET 113 HG3 -0.16 -0.11 0.05 -0.04 2.56 2.30 1aipA1 MET 113 HE3 0.07 0.09 -0.16 -0.04 2.10 2.06 1aipA1 PRO 114 HA -0.00 0.14 0.41 -0.51 4.44 4.48 1aipA1 PRO 114 HB2 -0.02 0.04 0.01 -0.04 2.28 2.28 1aipA1 PRO 114 HB3 -0.00 0.11 0.12 -0.04 2.02 2.20 1aipA1 PRO 114 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1aipA1 PRO 114 HG3 0.00 0.12 0.10 -0.04 2.03 2.22 1aipA1 PRO 114 HD2 0.01 0.08 0.27 -0.04 3.68 4.00 1aipA1 PRO 114 HD3 0.01 0.26 0.16 -0.04 3.65 4.04 1aipA1 GLN 115 H -0.06 0.12 -0.26 -0.55 8.47 7.72 1aipA1 GLN 115 HA -0.15 0.12 0.40 -0.75 4.36 3.97 1aipA1 GLN 115 HB2 -0.35 -0.02 -0.10 -0.04 2.15 1.64 1aipA1 GLN 115 HB3 -0.30 0.05 0.07 -0.04 2.02 1.80 1aipA1 GLN 115 HG2 -0.08 0.07 0.03 -0.04 2.40 2.37 1aipA1 GLN 115 HG3 -0.07 0.02 0.03 -0.04 2.39 2.33 1aipA1 GLN 115 HE21 0.28 -0.00 0.03 -0.04 6.97 7.24 1aipA1 GLN 115 HE22 -0.03 0.03 0.02 -0.04 7.69 7.66 1aipA1 THR 116 H -0.10 0.60 -0.41 -0.55 8.28 7.82 1aipA1 THR 116 HA -0.03 -0.03 0.40 -0.75 4.39 3.98 1aipA1 THR 116 HB 0.01 0.26 0.13 -0.04 4.32 4.69 1aipA1 THR 116 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1aipA1 ARG 117 H -0.05 0.41 -0.26 -0.55 8.46 8.01 1aipA1 ARG 117 HA -0.05 0.10 0.36 -0.75 4.34 3.99 1aipA1 ARG 117 HB2 0.04 0.01 0.12 -0.04 1.90 2.03 1aipA1 ARG 117 HB3 -0.01 0.05 0.14 -0.04 1.80 1.94 1aipA1 ARG 117 HG2 0.08 -0.01 -0.18 -0.04 1.67 1.51 1aipA1 ARG 117 HG3 0.22 0.05 0.01 -0.04 1.67 1.91 1aipA1 ARG 117 HD2 0.06 -0.02 0.00 -0.04 3.22 3.21 1aipA1 ARG 117 HD3 0.13 0.02 -0.02 -0.04 3.22 3.31 1aipA1 GLU 118 H -0.12 0.12 -0.26 -0.55 8.60 7.80 1aipA1 GLU 118 HA -0.03 0.07 0.35 -0.75 4.29 3.93 1aipA1 GLU 118 HB2 -0.16 0.04 0.20 -0.04 2.09 2.13 1aipA1 GLU 118 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 1aipA1 GLU 118 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 1aipA1 GLU 118 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1aipA1 HIS 119 H -0.18 0.45 -0.17 -0.55 8.41 7.97 1aipA1 HIS 119 HA -0.04 -0.00 0.37 -0.75 4.63 4.20 1aipA1 HIS 119 HB2 -0.04 0.17 0.18 -0.04 3.26 3.52 1aipA1 HIS 119 HB3 -0.05 -0.01 -0.09 -0.04 3.20 3.01 1aipA1 HIS 119 HD2 -0.03 0.04 -0.09 -0.04 6.97 6.85 1aipA1 HIS 119 HE1 -0.04 -0.13 -0.21 -0.04 7.75 7.32 1aipA1 ILE 120 H 0.00 0.58 -0.05 -0.55 8.25 8.23 1aipA1 ILE 120 HA -0.03 -0.01 0.29 -0.75 4.18 3.67 1aipA1 ILE 120 HB -0.31 0.15 0.11 -0.04 1.89 1.79 1aipA1 ILE 120 HG12 -0.03 -0.03 -0.05 -0.04 1.49 1.34 1aipA1 ILE 120 HG13 -0.01 0.04 0.05 -0.04 1.21 1.25 1aipA1 ILE 120 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.69 1aipA1 ILE 120 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.65 1aipA1 LEU 121 H -0.20 0.57 -0.23 -0.55 8.37 7.97 1aipA1 LEU 121 HA -0.17 0.04 0.31 -0.75 4.35 3.77 1aipA1 LEU 121 HB2 -0.03 -0.01 0.16 -0.04 1.64 1.72 1aipA1 LEU 121 HB3 0.07 -0.04 -0.06 -0.04 1.64 1.57 1aipA1 LEU 121 HG -0.27 0.04 0.02 -0.04 1.64 1.38 1aipA1 LEU 121 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 1aipA1 LEU 121 HD23 0.20 -0.01 0.00 -0.04 0.89 1.04 1aipA1 LEU 122 H 0.01 0.46 -0.30 -0.55 8.37 8.00 1aipA1 LEU 122 HA -0.09 -0.02 0.39 -0.75 4.35 3.88 1aipA1 LEU 122 HB2 -0.11 -0.07 0.12 -0.04 1.64 1.54 1aipA1 LEU 122 HB3 -0.08 0.20 0.16 -0.04 1.64 1.88 1aipA1 LEU 122 HG -0.21 0.04 -0.29 -0.04 1.64 1.14 1aipA1 LEU 122 HD13 -0.55 -0.03 0.02 -0.04 0.93 0.33 1aipA1 LEU 122 HD23 -0.21 -0.04 -0.04 -0.04 0.89 0.56 1aipA1 ALA 123 H -0.02 0.33 -0.11 -0.55 8.40 8.05 1aipA1 ALA 123 HA -0.01 -0.04 0.28 -0.75 4.34 3.81 1aipA1 ALA 123 HB3 0.09 0.04 0.04 -0.04 1.41 1.53 1aipA1 ARG 124 H 0.12 0.46 -0.16 -0.55 8.46 8.32 1aipA1 ARG 124 HA -0.01 0.07 0.37 -0.75 4.34 4.01 1aipA1 ARG 124 HB2 0.09 -0.01 0.11 -0.04 1.90 2.04 1aipA1 ARG 124 HB3 0.08 0.08 0.15 -0.04 1.80 2.06 1aipA1 ARG 124 HG2 0.09 -0.01 0.03 -0.04 1.67 1.74 1aipA1 ARG 124 HG3 0.06 -0.06 -0.09 -0.04 1.67 1.54 1aipA1 ARG 124 HD2 -0.06 -0.06 -0.02 -0.04 3.22 3.04 1aipA1 ARG 124 HD3 -0.07 0.01 0.12 -0.04 3.22 3.24 1aipA1 GLN 125 H 0.05 0.46 -0.12 -0.55 8.47 8.30 1aipA1 GLN 125 HA 0.05 -0.02 0.33 -0.75 4.36 3.96 1aipA1 GLN 125 HB2 0.07 0.04 0.15 -0.04 2.15 2.37 1aipA1 GLN 125 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1aipA1 GLN 125 HG2 0.06 0.03 -0.11 -0.04 2.40 2.34 1aipA1 GLN 125 HG3 0.08 -0.04 0.01 -0.04 2.39 2.40 1aipA1 GLN 125 HE21 0.34 -0.10 -0.06 -0.04 6.97 7.11 1aipA1 GLN 125 HE22 0.18 0.04 -0.05 -0.04 7.69 7.83 1aipA1 VAL 126 H 0.03 0.53 -0.01 -0.55 8.24 8.24 1aipA1 VAL 126 HA 0.05 0.02 0.45 -0.75 4.13 3.90 1aipA1 VAL 126 HB 0.17 -0.03 0.00 -0.04 2.12 2.22 1aipA1 VAL 126 HG13 0.09 0.06 -0.06 -0.04 0.97 1.01 1aipA1 VAL 126 HG23 0.07 0.01 -0.33 -0.04 0.95 0.66 1aipA1 GLY 127 H 0.04 0.32 -0.56 -0.55 8.43 7.69 1aipA1 GLY 127 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 1aipA1 GLY 127 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 1aipA1 VAL 128 H 0.12 0.20 -0.04 -0.55 8.24 7.96 1aipA1 VAL 128 HA 0.02 0.19 0.31 -0.75 4.13 3.90 1aipA1 VAL 128 HB 0.10 -0.10 -0.07 -0.04 2.12 2.02 1aipA1 VAL 128 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.59 1aipA1 VAL 128 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 1aipA1 PRO 129 HA -0.42 0.03 0.38 -0.51 4.44 3.93 1aipA1 PRO 129 HB2 -0.31 0.03 0.22 -0.04 2.28 2.18 1aipA1 PRO 129 HB3 -0.63 -0.04 0.13 -0.04 2.02 1.44 1aipA1 PRO 129 HG2 -0.03 0.16 0.13 -0.04 2.03 2.25 1aipA1 PRO 129 HG3 -0.10 -0.00 0.13 -0.04 2.03 2.01 1aipA1 PRO 129 HD2 -0.02 -0.03 -0.08 -0.04 3.68 3.51 1aipA1 PRO 129 HD3 -0.03 0.25 0.22 -0.04 3.65 4.05 1aipA1 TYR 130 H -0.03 0.18 0.06 -0.55 8.29 7.96 1aipA1 TYR 130 HA 0.20 0.16 0.82 -0.75 4.56 4.99 1aipA1 TYR 130 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 1aipA1 TYR 130 HB3 0.03 -0.02 0.14 -0.04 2.98 3.10 1aipA1 TYR 130 HD2 -0.04 -0.00 0.07 -0.04 7.15 7.14 1aipA1 TYR 130 HE2 -0.03 -0.01 0.02 -0.04 6.85 6.78 1aipA1 ILE 131 H 0.31 0.22 0.16 -0.55 8.25 8.39 1aipA1 ILE 131 HA 0.00 0.28 1.13 -0.75 4.18 4.84 1aipA1 ILE 131 HB -0.37 -0.03 -0.01 -0.04 1.89 1.44 1aipA1 ILE 131 HG12 -0.23 0.02 -0.08 -0.04 1.49 1.16 1aipA1 ILE 131 HG13 -0.54 0.05 -0.47 -0.04 1.21 0.21 1aipA1 ILE 131 HG23 -0.15 -0.02 -0.20 -0.04 0.93 0.52 1aipA1 ILE 131 HD13 -0.68 -0.03 -0.13 -0.04 0.88 -0.00 1aipA1 VAL 132 H -0.01 0.54 0.38 -0.55 8.24 8.59 1aipA1 VAL 132 HA -0.11 0.25 0.94 -0.75 4.13 4.46 1aipA1 VAL 132 HB 0.03 -0.06 -0.04 -0.04 2.12 2.01 1aipA1 VAL 132 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1aipA1 VAL 132 HG23 0.10 0.02 -0.27 -0.04 0.95 0.76 1aipA1 VAL 133 H -0.04 0.66 0.31 -0.55 8.24 8.61 1aipA1 VAL 133 HA 0.02 0.18 1.28 -0.75 4.13 4.85 1aipA1 VAL 133 HB -0.04 0.06 0.12 -0.04 2.12 2.23 1aipA1 VAL 133 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.71 1aipA1 VAL 133 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.64 1aipA1 PHE 134 H 0.11 0.68 0.29 -0.55 8.34 8.87 1aipA1 PHE 134 HA -0.02 0.24 0.97 -0.75 4.62 5.05 1aipA1 PHE 134 HB2 -0.03 0.06 -0.20 -0.04 3.15 2.94 1aipA1 PHE 134 HB3 -0.03 -0.05 0.03 -0.04 3.06 2.97 1aipA1 PHE 134 HD2 -0.03 0.01 -0.20 -0.04 7.28 7.02 1aipA1 PHE 134 HE2 -0.02 -0.10 -0.33 -0.04 7.38 6.89 1aipA1 PHE 134 HZ -0.00 -0.19 -0.43 -0.04 7.32 6.66 1aipA1 MET 135 H -0.41 1.05 0.26 -0.55 8.47 8.83 1aipA1 MET 135 HA -0.16 0.19 0.79 -0.75 4.52 4.59 1aipA1 MET 135 HB2 -0.22 0.11 0.17 -0.04 2.15 2.17 1aipA1 MET 135 HB3 -0.17 -0.07 0.13 -0.04 2.03 1.87 1aipA1 MET 135 HG2 -0.09 -0.00 -0.08 -0.04 2.63 2.42 1aipA1 MET 135 HG3 -0.09 0.01 -0.13 -0.04 2.56 2.31 1aipA1 MET 135 HE3 -0.07 -0.02 0.02 -0.04 2.10 1.99 1aipA1 ASN 136 H -0.11 0.43 0.21 -0.55 8.53 8.52 1aipA1 ASN 136 HA -0.19 0.10 0.45 -0.75 4.76 4.36 1aipA1 ASN 136 HB2 0.32 0.08 -0.01 -0.04 2.88 3.22 1aipA1 ASN 136 HB3 0.02 0.12 -0.02 -0.04 2.79 2.87 1aipA1 ASN 136 HD21 -0.00 -0.17 0.04 -0.04 7.03 6.86 1aipA1 ASN 136 HD22 0.03 0.59 0.03 -0.04 7.74 8.34 1aipA1 LYS 137 H -0.06 -0.07 0.34 -0.55 8.42 8.08 1aipA1 LYS 137 HA -0.14 -0.08 0.45 -0.75 4.32 3.79 1aipA1 LYS 137 HB2 -0.13 0.05 -0.13 -0.04 1.87 1.62 1aipA1 LYS 137 HB3 -0.11 0.05 0.27 -0.04 1.79 1.95 1aipA1 LYS 137 HG2 -0.09 0.02 0.08 -0.04 1.46 1.43 1aipA1 LYS 137 HG3 -0.07 -0.10 0.04 -0.04 1.46 1.29 1aipA1 LYS 137 HD2 -0.08 0.05 -0.04 -0.04 1.69 1.58 1aipA1 LYS 137 HD3 -0.12 -0.02 0.03 -0.04 1.68 1.53 1aipA1 LYS 137 HE2 -0.04 0.08 0.04 -0.04 2.99 3.02 1aipA1 LYS 137 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 1aipA1 VAL 138 H -0.11 0.53 -0.06 -0.55 8.24 8.04 1aipA1 VAL 138 HA -0.05 0.13 0.38 -0.75 4.13 3.84 1aipA1 VAL 138 HB -0.04 0.14 0.12 -0.04 2.12 2.31 1aipA1 VAL 138 HG13 0.20 -0.01 -0.27 -0.04 0.97 0.86 1aipA1 VAL 138 HG23 -0.04 0.01 0.02 -0.04 0.95 0.89 1aipA1 ASP 139 H -0.19 -0.07 -0.31 -0.55 8.40 7.29 1aipA1 ASP 139 HA 0.10 0.19 0.40 -0.75 4.63 4.56 1aipA1 ASP 139 HB2 -0.11 0.08 0.06 -0.04 2.71 2.69 1aipA1 ASP 139 HB3 -0.66 -0.08 0.02 -0.04 2.70 1.94 1aipA1 MET 140 H -0.08 0.22 -0.59 -0.55 8.47 7.46 1aipA1 MET 140 HA -0.04 0.18 0.70 -0.75 4.52 4.61 1aipA1 MET 140 HB2 -0.07 0.06 0.17 -0.04 2.15 2.28 1aipA1 MET 140 HB3 -0.05 0.02 0.15 -0.04 2.03 2.10 1aipA1 MET 140 HG2 -0.10 -0.05 -0.22 -0.04 2.63 2.23 1aipA1 MET 140 HG3 -0.11 -0.10 0.02 -0.04 2.56 2.34 1aipA1 MET 140 HE3 -0.06 -0.00 0.05 -0.04 2.10 2.04 1aipA1 VAL 141 H -0.01 0.40 -0.63 -0.55 8.24 7.46 1aipA1 VAL 141 HA -0.02 0.02 0.56 -0.75 4.13 3.94 1aipA1 VAL 141 HB -0.03 0.09 -0.02 -0.04 2.12 2.12 1aipA1 VAL 141 HG13 -0.03 0.04 -0.28 -0.04 0.97 0.66 1aipA1 VAL 141 HG23 -0.01 -0.04 -0.24 -0.04 0.95 0.62 1aipA1 ASP 142 H -0.00 0.10 0.06 -0.55 8.40 8.01 1aipA1 ASP 142 HA 0.01 0.13 0.51 -0.75 4.63 4.53 1aipA1 ASP 142 HB2 0.00 0.02 0.01 -0.04 2.71 2.70 1aipA1 ASP 142 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 1aipA1 ASP 143 H -0.00 0.06 0.08 -0.55 8.40 7.99 1aipA1 ASP 143 HA -0.00 0.19 0.55 -0.75 4.63 4.61 1aipA1 ASP 143 HB2 -0.00 0.07 0.14 -0.04 2.71 2.87 1aipA1 ASP 143 HB3 -0.01 0.00 0.17 -0.04 2.70 2.83 1aipA1 PRO 144 HA -0.00 0.10 0.54 -0.51 4.44 4.56 1aipA1 PRO 144 HB2 -0.01 0.03 0.01 -0.04 2.28 2.28 1aipA1 PRO 144 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 1aipA1 PRO 144 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1aipA1 PRO 144 HG3 0.00 0.17 0.14 -0.04 2.03 2.30 1aipA1 PRO 144 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 1aipA1 PRO 144 HD3 0.00 0.25 0.37 -0.04 3.65 4.23 1aipA1 GLU 145 H -0.00 0.13 -0.21 -0.55 8.60 7.96 1aipA1 GLU 145 HA -0.01 0.15 0.55 -0.75 4.29 4.23 1aipA1 LEU 146 H -0.01 0.17 -0.42 -0.55 8.37 7.57 1aipA1 LEU 146 HA -0.01 0.10 0.43 -0.75 4.35 4.11 1aipA1 LEU 146 HB2 -0.01 0.30 0.13 -0.04 1.64 2.02 1aipA1 LEU 146 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.62 1aipA1 LEU 146 HG -0.01 -0.12 0.04 -0.04 1.64 1.51 1aipA1 LEU 146 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1aipA1 LEU 146 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1aipA1 LEU 147 H -0.01 0.17 -0.15 -0.55 8.37 7.83 1aipA1 LEU 147 HA -0.03 0.06 0.38 -0.75 4.35 4.01 1aipA1 LEU 147 HB2 -0.02 0.11 0.09 -0.04 1.64 1.78 1aipA1 LEU 147 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.58 1aipA1 LEU 147 HG -0.01 -0.00 0.08 -0.04 1.64 1.67 1aipA1 LEU 147 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1aipA1 LEU 147 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 1aipA1 ASP 148 H -0.01 0.32 -0.29 -0.55 8.40 7.87 1aipA1 ASP 148 HA -0.01 0.04 0.32 -0.75 4.63 4.22 1aipA1 ASP 148 HB2 -0.01 0.13 0.05 -0.04 2.71 2.83 1aipA1 ASP 148 HB3 -0.01 0.00 0.01 -0.04 2.70 2.66 1aipA1 LEU 149 H -0.01 0.23 -0.57 -0.55 8.37 7.47 1aipA1 LEU 149 HA -0.00 0.03 0.41 -0.75 4.35 4.03 1aipA1 LEU 149 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 1aipA1 LEU 149 HB3 -0.01 0.21 0.26 -0.04 1.64 2.06 1aipA1 LEU 149 HG -0.00 0.01 -0.25 -0.04 1.64 1.36 1aipA1 LEU 149 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1aipA1 LEU 149 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1aipA1 VAL 150 H -0.01 0.59 0.09 -0.55 8.24 8.35 1aipA1 VAL 150 HA -0.01 -0.01 0.38 -0.75 4.13 3.74 1aipA1 VAL 150 HB -0.03 0.04 0.12 -0.04 2.12 2.21 1aipA1 VAL 150 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.86 1aipA1 VAL 150 HG23 -0.02 0.15 0.07 -0.04 0.95 1.10 1aipA1 GLU 151 H -0.02 0.60 -0.24 -0.55 8.60 8.40 1aipA1 GLU 151 HA -0.02 -0.06 0.37 -0.75 4.29 3.83 1aipA1 GLU 151 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.01 1aipA1 GLU 151 HB3 -0.02 0.17 0.09 -0.04 1.99 2.18 1aipA1 GLU 151 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.08 1aipA1 GLU 151 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.21 1aipA1 MET 152 H -0.00 0.51 -0.14 -0.55 8.47 8.29 1aipA1 MET 152 HA 0.01 0.01 0.43 -0.75 4.52 4.21 1aipA1 GLU 153 H 0.01 0.49 -0.26 -0.55 8.60 8.30 1aipA1 GLU 153 HA 0.02 0.00 0.42 -0.75 4.29 3.98 1aipA1 GLU 153 HB2 0.01 0.33 0.29 -0.04 2.09 2.68 1aipA1 GLU 153 HB3 0.02 -0.09 -0.00 -0.04 1.99 1.88 1aipA1 GLU 153 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1aipA1 GLU 153 HG3 0.01 0.08 -0.04 -0.04 2.34 2.35 1aipA1 VAL 154 H 0.01 0.48 0.02 -0.55 8.24 8.20 1aipA1 VAL 154 HA 0.04 -0.07 0.31 -0.75 4.13 3.66 1aipA1 VAL 154 HB 0.00 0.14 0.12 -0.04 2.12 2.34 1aipA1 VAL 154 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.76 1aipA1 VAL 154 HG23 0.01 0.05 0.00 -0.04 0.95 0.97 1aipA1 ARG 155 H 0.01 0.72 -0.06 -0.55 8.46 8.58 1aipA1 ARG 155 HA 0.03 0.04 0.34 -0.75 4.34 3.99 1aipA1 ARG 155 HB2 0.02 0.01 0.09 -0.04 1.90 1.97 1aipA1 ARG 155 HB3 0.02 -0.03 -0.09 -0.04 1.80 1.66 1aipA1 ARG 155 HG2 -0.00 -0.08 0.07 -0.04 1.67 1.62 1aipA1 ARG 155 HG3 0.00 0.15 -0.05 -0.04 1.67 1.73 1aipA1 ARG 155 HD2 -0.00 -0.13 -0.02 -0.04 3.22 3.02 1aipA1 ARG 155 HD3 0.01 -0.08 0.01 -0.04 3.22 3.12 1aipA1 ASP 156 H 0.04 0.48 -0.36 -0.55 8.40 8.01 1aipA1 ASP 156 HA 0.05 -0.02 0.42 -0.75 4.63 4.32 1aipA1 ASP 156 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1aipA1 ASP 156 HB3 0.04 0.25 0.24 -0.04 2.70 3.18 1aipA1 LEU 157 H 0.07 0.57 0.04 -0.55 8.37 8.50 1aipA1 LEU 157 HA 0.15 -0.03 0.37 -0.75 4.35 4.08 1aipA1 LEU 157 HB2 0.08 0.16 0.18 -0.04 1.64 2.01 1aipA1 LEU 157 HB3 0.11 -0.04 -0.09 -0.04 1.64 1.57 1aipA1 LEU 157 HG 0.07 0.03 -0.02 -0.04 1.64 1.69 1aipA1 LEU 157 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 1aipA1 LEU 157 HD23 0.16 -0.01 0.01 -0.04 0.89 1.00 1aipA1 LEU 158 H 0.12 0.52 -0.26 -0.55 8.37 8.20 1aipA1 LEU 158 HA 0.29 0.02 0.41 -0.75 4.35 4.32 1aipA1 LEU 158 HB2 0.14 0.11 -0.02 -0.04 1.64 1.83 1aipA1 LEU 158 HB3 0.24 -0.05 -0.08 -0.04 1.64 1.71 1aipA1 LEU 158 HG 0.06 -0.09 -0.09 -0.04 1.64 1.48 1aipA1 LEU 158 HD13 0.03 0.05 -0.21 -0.04 0.93 0.76 1aipA1 LEU 158 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 1aipA1 ASN 159 H 0.12 0.42 -0.10 -0.55 8.53 8.43 1aipA1 ASN 159 HA 0.11 0.19 0.46 -0.75 4.76 4.76 1aipA1 ASN 159 HB2 0.06 0.21 0.27 -0.04 2.88 3.39 1aipA1 ASN 159 HB3 0.05 -0.08 0.05 -0.04 2.79 2.77 1aipA1 ASN 159 HD21 0.07 -0.21 0.09 -0.04 7.03 6.94 1aipA1 ASN 159 HD22 0.09 0.20 0.18 -0.04 7.74 8.17 1aipA1 GLN 160 H 0.11 0.49 -0.27 -0.55 8.47 8.25 1aipA1 GLN 160 HA -0.08 -0.03 0.32 -0.75 4.36 3.81 1aipA1 GLN 160 HB2 0.14 0.35 0.13 -0.04 2.15 2.73 1aipA1 GLN 160 HB3 -0.36 -0.09 0.07 -0.04 2.02 1.60 1aipA1 GLN 160 HG2 -0.04 -0.06 0.02 -0.04 2.40 2.28 1aipA1 GLN 160 HG3 0.04 0.14 -0.03 -0.04 2.39 2.49 1aipA1 GLN 160 HE21 0.06 -0.07 -0.04 -0.04 6.97 6.88 1aipA1 GLN 160 HE22 0.05 0.01 -0.19 -0.04 7.69 7.53 1aipA1 TYR 161 H 0.26 0.51 -0.76 -0.55 8.29 7.75 1aipA1 TYR 161 HA -0.01 0.19 0.99 -0.75 4.56 4.98 1aipA1 TYR 161 HB2 0.15 0.01 0.10 -0.04 3.06 3.28 1aipA1 TYR 161 HB3 0.01 -0.03 0.17 -0.04 2.98 3.10 1aipA1 TYR 161 HD2 0.06 0.20 -0.02 -0.04 7.15 7.35 1aipA1 TYR 161 HE2 0.04 -0.06 -0.02 -0.04 6.85 6.77 1aipA1 GLU 162 H 0.01 0.48 -0.09 -0.55 8.60 8.45 1aipA1 GLU 162 HA -0.02 -0.02 0.34 -0.75 4.29 3.84 1aipA1 GLU 162 HB2 -0.26 0.21 0.19 -0.04 2.09 2.19 1aipA1 GLU 162 HB3 -0.10 -0.06 0.11 -0.04 1.99 1.90 1aipA1 GLU 162 HG2 -0.06 -0.06 -0.66 -0.04 2.34 1.51 1aipA1 GLU 162 HG3 -0.08 -0.00 -0.11 -0.04 2.34 2.11 1aipA1 PHE 163 H 0.11 0.24 -0.56 -0.55 8.34 7.57 1aipA1 PHE 163 HA 0.10 0.19 0.47 -0.75 4.62 4.62 1aipA1 PHE 163 HB2 0.10 0.01 -0.03 -0.04 3.15 3.19 1aipA1 PHE 163 HB3 0.09 -0.06 -0.17 -0.04 3.06 2.89 1aipA1 PHE 163 HD2 0.10 -0.02 -0.01 -0.04 7.28 7.31 1aipA1 PHE 163 HE2 0.01 0.13 -0.12 -0.04 7.38 7.36 1aipA1 PHE 163 HZ -0.00 -0.02 -0.22 -0.04 7.32 7.03 1aipA1 PRO 164 HA 0.13 0.06 0.48 -0.51 4.44 4.60 1aipA1 PRO 164 HB2 0.17 -0.16 0.25 -0.04 2.28 2.50 1aipA1 PRO 164 HB3 0.16 0.08 0.17 -0.04 2.02 2.39 1aipA1 PRO 164 HG2 0.36 0.01 0.10 -0.04 2.03 2.45 1aipA1 PRO 164 HG3 0.33 0.12 0.13 -0.04 2.03 2.56 1aipA1 PRO 164 HD2 0.54 0.10 0.20 -0.04 3.68 4.47 1aipA1 PRO 164 HD3 0.27 0.27 0.24 -0.04 3.65 4.39 1aipA1 GLY 165 H 0.13 0.64 0.20 -0.55 8.43 8.85 1aipA1 GLY 165 HA2 0.07 0.00 0.22 -0.51 4.01 3.79 1aipA1 GLY 165 HA3 0.08 0.25 0.36 -0.51 4.01 4.18 1aipA1 ASP 166 H 0.06 -0.02 -0.44 -0.55 8.40 7.45 1aipA1 ASP 166 HA 0.02 0.17 0.76 -0.75 4.63 4.82 1aipA1 ASP 166 HB2 0.04 0.01 -0.02 -0.04 2.71 2.69 1aipA1 ASP 166 HB3 0.02 -0.00 0.03 -0.04 2.70 2.72 1aipA1 GLU 167 H 0.06 -0.01 -0.04 -0.55 8.60 8.06 1aipA1 GLU 167 HA 0.03 0.03 0.43 -0.75 4.29 4.03 1aipA1 GLU 167 HB2 0.14 0.04 0.16 -0.04 2.09 2.39 1aipA1 GLU 167 HB3 0.16 0.03 0.06 -0.04 1.99 2.20 1aipA1 GLU 167 HG2 0.10 0.03 0.05 -0.04 2.34 2.47 1aipA1 GLU 167 HG3 0.07 -0.00 0.03 -0.04 2.34 2.39 1aipA1 VAL 168 H -0.03 0.33 -0.26 -0.55 8.24 7.74 1aipA1 VAL 168 HA -0.63 0.10 0.43 -0.75 4.13 3.27 1aipA1 VAL 168 HB -0.07 -0.02 -0.08 -0.04 2.12 1.91 1aipA1 VAL 168 HG13 -0.17 -0.05 -0.27 -0.04 0.97 0.44 1aipA1 VAL 168 HG23 -0.13 0.03 -0.01 -0.04 0.95 0.80 1aipA1 PRO 169 HA -0.08 0.08 0.60 -0.51 4.44 4.53 1aipA1 PRO 169 HB2 -0.05 -0.06 -0.01 -0.04 2.28 2.12 1aipA1 PRO 169 HB3 -0.08 0.07 0.11 -0.04 2.02 2.07 1aipA1 PRO 169 HG2 -0.15 -0.14 0.18 -0.04 2.03 1.88 1aipA1 PRO 169 HG3 -0.16 0.09 0.10 -0.04 2.03 2.02 1aipA1 PRO 169 HD2 -0.65 0.19 0.34 -0.04 3.68 3.53 1aipA1 PRO 169 HD3 -0.91 0.24 0.27 -0.04 3.65 3.21 1aipA1 VAL 170 H -0.04 0.20 0.11 -0.55 8.24 7.96 1aipA1 VAL 170 HA -0.04 0.22 1.04 -0.75 4.13 4.59 1aipA1 VAL 170 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 1aipA1 VAL 170 HG13 -0.06 -0.04 -0.23 -0.04 0.97 0.59 1aipA1 VAL 170 HG23 -0.04 0.04 -0.24 -0.04 0.95 0.67 1aipA1 ILE 171 H 0.00 0.73 0.23 -0.55 8.25 8.67 1aipA1 ILE 171 HA -0.02 0.12 0.68 -0.75 4.18 4.21 1aipA1 ILE 171 HB 0.21 0.04 0.13 -0.04 1.89 2.23 1aipA1 ILE 171 HG12 0.12 -0.03 -0.21 -0.04 1.49 1.33 1aipA1 ILE 171 HG13 0.07 0.00 -0.17 -0.04 1.21 1.07 1aipA1 ILE 171 HG23 0.14 -0.02 -0.25 -0.04 0.93 0.76 1aipA1 ILE 171 HD13 0.03 0.02 -0.30 -0.04 0.88 0.58 1aipA1 ARG 172 H -0.06 0.23 0.19 -0.55 8.46 8.27 1aipA1 ARG 172 HA -0.31 0.21 1.00 -0.75 4.34 4.49 1aipA1 ARG 172 HB2 -0.04 0.00 0.16 -0.04 1.90 1.98 1aipA1 ARG 172 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 1aipA1 ARG 172 HG2 -0.09 -0.01 -0.02 -0.04 1.67 1.51 1aipA1 ARG 172 HG3 -0.09 0.06 -0.23 -0.04 1.67 1.37 1aipA1 ARG 172 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1aipA1 ARG 172 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1aipA1 GLY 173 H -0.38 0.67 0.24 -0.55 8.43 8.41 1aipA1 GLY 173 HA2 0.37 0.11 0.40 -0.51 4.01 4.38 1aipA1 GLY 173 HA3 0.24 0.08 0.27 -0.51 4.01 4.08 1aipA1 SER 174 H 0.28 0.38 0.08 -0.55 8.46 8.65 1aipA1 SER 174 HA -0.04 -0.10 0.88 -0.75 4.49 4.47 1aipA1 SER 174 HB2 -0.59 0.01 -0.00 -0.04 3.95 3.33 1aipA1 SER 174 HB3 -0.85 0.06 0.12 -0.04 3.93 3.23 1aipA1 ALA 175 H 0.09 0.14 0.10 -0.55 8.40 8.19 1aipA1 ALA 175 HA -0.08 0.20 0.39 -0.75 4.34 4.10 1aipA1 ALA 175 HB3 -0.09 0.04 -0.06 -0.04 1.41 1.26 1aipA1 LEU 176 H -0.10 0.02 -0.07 -0.55 8.37 7.67 1aipA1 LEU 176 HA -0.11 0.16 0.33 -0.75 4.35 3.97 1aipA1 LEU 176 HB2 -0.10 0.02 0.11 -0.04 1.64 1.62 1aipA1 LEU 176 HB3 -0.16 -0.13 0.11 -0.04 1.64 1.42 1aipA1 LEU 176 HG -0.10 0.03 -0.13 -0.04 1.64 1.40 1aipA1 LEU 176 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.82 1aipA1 LEU 176 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1aipA1 LEU 177 H -0.28 0.04 -0.12 -0.55 8.37 7.46 1aipA1 LEU 177 HA -0.14 0.10 0.34 -0.75 4.35 3.89 1aipA1 LEU 177 HB2 -0.79 -0.01 0.03 -0.04 1.64 0.83 1aipA1 LEU 177 HB3 -0.41 0.06 0.00 -0.04 1.64 1.25 1aipA1 LEU 177 HG -0.47 -0.14 0.06 -0.04 1.64 1.05 1aipA1 LEU 177 HD13 -1.06 0.02 -0.00 -0.04 0.93 -0.15 1aipA1 LEU 177 HD23 -0.19 0.03 -0.01 -0.04 0.89 0.68 1aipA1 ALA 178 H -0.09 0.29 -0.41 -0.55 8.40 7.65 1aipA1 ALA 178 HA 0.12 -0.09 0.23 -0.75 4.34 3.84 1aipA1 ALA 178 HB3 0.02 0.06 -0.01 -0.04 1.41 1.43 1aipA1 LEU 179 H -0.12 0.50 -0.23 -0.55 8.37 7.97 1aipA1 LEU 179 HA -0.22 0.09 0.46 -0.75 4.35 3.92 1aipA1 LEU 179 HB2 -0.22 0.03 0.08 -0.04 1.64 1.49 1aipA1 LEU 179 HB3 -0.19 0.04 0.16 -0.04 1.64 1.61 1aipA1 LEU 179 HG -0.55 -0.01 -0.16 -0.04 1.64 0.88 1aipA1 LEU 179 HD13 -0.60 -0.00 -0.07 -0.04 0.93 0.22 1aipA1 LEU 179 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.54 1aipA1 GLU 180 H -0.10 0.54 0.02 -0.55 8.60 8.52 1aipA1 GLU 180 HA 0.06 0.03 0.32 -0.75 4.29 3.95 1aipA1 GLU 180 HB2 -0.02 0.04 0.13 -0.04 2.09 2.21 1aipA1 GLU 180 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 1aipA1 GLU 180 HG2 0.03 0.01 -0.00 -0.04 2.34 2.34 1aipA1 GLU 180 HG3 -0.05 0.17 -0.07 -0.04 2.34 2.34 1aipA1 GLN 181 H 0.01 0.50 -0.30 -0.55 8.47 8.13 1aipA1 GLN 181 HA 0.06 0.01 0.42 -0.75 4.36 4.10 1aipA1 GLN 181 HB2 0.10 -0.08 0.07 -0.04 2.15 2.20 1aipA1 GLN 181 HB3 0.07 0.15 0.10 -0.04 2.02 2.30 1aipA1 GLN 181 HG2 0.10 -0.17 -0.03 -0.04 2.40 2.27 1aipA1 GLN 181 HG3 0.07 0.14 -0.29 -0.04 2.39 2.27 1aipA1 GLN 181 HE21 0.05 0.02 0.01 -0.04 6.97 7.01 1aipA1 GLN 181 HE22 0.06 0.09 -0.02 -0.04 7.69 7.78 1aipA1 MET 182 H -0.01 0.36 -0.19 -0.55 8.47 8.08 1aipA1 MET 182 HA 0.06 0.13 0.23 -0.75 4.52 4.19 1aipA1 MET 182 HB2 -0.04 0.07 0.14 -0.04 2.15 2.28 1aipA1 MET 182 HB3 0.16 0.01 -0.09 -0.04 2.03 2.07 1aipA1 MET 182 HG2 -0.03 0.08 0.01 -0.04 2.63 2.64 1aipA1 MET 182 HG3 0.03 -0.05 -0.25 -0.04 2.56 2.25 1aipA1 MET 182 HE3 0.06 0.06 -0.10 -0.04 2.10 2.08 1aipA1 HIS 183 H 0.02 0.42 -0.37 -0.55 8.41 7.94 1aipA1 HIS 183 HA 0.12 0.02 0.35 -0.75 4.63 4.37 1aipA1 HIS 183 HB2 0.04 0.15 0.16 -0.04 3.26 3.57 1aipA1 HIS 183 HB3 0.05 -0.05 -0.05 -0.04 3.20 3.10 1aipA1 HIS 183 HD2 -0.00 -0.09 -0.10 -0.04 6.97 6.73 1aipA1 HIS 183 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 1aipA1 ARG 184 H 0.13 0.41 -0.11 -0.55 8.46 8.34 1aipA1 ARG 184 HA 0.07 -0.02 0.43 -0.75 4.34 4.06 1aipA1 ARG 184 HB2 0.07 0.06 0.23 -0.04 1.90 2.22 1aipA1 ARG 184 HB3 0.05 -0.06 0.02 -0.04 1.80 1.76 1aipA1 ARG 184 HG2 0.05 -0.03 0.04 -0.04 1.67 1.69 1aipA1 ARG 184 HG3 0.08 0.11 0.06 -0.04 1.67 1.88 1aipA1 ARG 184 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 1aipA1 ARG 184 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1aipA1 ASN 185 H 0.07 0.76 -0.06 -0.55 8.53 8.75 1aipA1 ASN 185 HA 0.04 0.23 1.00 -0.75 4.76 5.27 1aipA1 ASN 185 HB2 0.04 -0.00 -0.06 -0.04 2.88 2.81 1aipA1 ASN 185 HB3 0.05 -0.02 0.17 -0.04 2.79 2.94 1aipA1 ASN 185 HD21 0.03 0.05 -0.12 -0.04 7.03 6.95 1aipA1 ASN 185 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 1aipA1 PRO 186 HA 0.00 0.17 0.49 -0.51 4.44 4.58 1aipA1 PRO 186 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.15 1aipA1 PRO 186 HB3 -0.10 -0.01 0.12 -0.04 2.02 1.99 1aipA1 PRO 186 HG2 -0.01 -0.06 0.07 -0.04 2.03 1.99 1aipA1 PRO 186 HG3 0.01 0.13 0.08 -0.04 2.03 2.21 1aipA1 PRO 186 HD2 0.02 -0.02 0.16 -0.04 3.68 3.80 1aipA1 PRO 186 HD3 0.04 0.38 -0.47 -0.04 3.65 3.56 1aipA1 LYS 187 H 0.02 -0.03 -0.59 -0.55 8.42 7.26 1aipA1 LYS 187 HA 0.03 0.23 0.73 -0.75 4.32 4.55 1aipA1 THR 188 H 0.05 0.58 -0.15 -0.55 8.28 8.21 1aipA1 THR 188 HA 0.06 -0.09 0.32 -0.75 4.39 3.92 1aipA1 THR 188 HB 0.09 0.03 -0.03 -0.04 4.32 4.36 1aipA1 THR 188 HG23 0.09 -0.03 -0.01 -0.04 1.22 1.23 1aipA1 ARG 189 H 0.07 0.00 0.21 -0.55 8.46 8.18 1aipA1 ARG 189 HA 0.19 0.34 0.94 -0.75 4.34 5.04 1aipA1 ARG 189 HB2 -0.00 -0.04 0.04 -0.04 1.90 1.85 1aipA1 ARG 189 HB3 0.01 -0.01 0.19 -0.04 1.80 1.95 1aipA1 ARG 189 HG2 0.06 0.43 -0.17 -0.04 1.67 1.94 1aipA1 ARG 189 HG3 0.04 -0.19 -0.10 -0.04 1.67 1.38 1aipA1 ARG 189 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 1aipA1 ARG 189 HD3 -0.00 -0.10 0.02 -0.04 3.22 3.10 1aipA1 ARG 190 H -0.14 0.25 0.14 -0.55 8.46 8.17 1aipA1 ARG 190 HA -0.13 -0.05 0.38 -0.75 4.34 3.78 1aipA1 ARG 190 HB2 -0.94 0.08 0.13 -0.04 1.90 1.13 1aipA1 ARG 190 HB3 -0.35 0.04 0.12 -0.04 1.80 1.57 1aipA1 ARG 190 HG2 -0.52 0.05 -0.01 -0.04 1.67 1.15 1aipA1 ARG 190 HG3 -0.26 0.01 -0.12 -0.04 1.67 1.26 1aipA1 ARG 190 HD2 -0.17 -0.18 0.09 -0.04 3.22 2.91 1aipA1 ARG 190 HD3 -1.37 0.04 0.01 -0.04 3.22 1.86 1aipA1 GLY 191 H -0.02 0.09 0.11 -0.55 8.43 8.06 1aipA1 GLY 191 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 1aipA1 GLY 191 HA3 -0.05 0.18 0.57 -0.51 4.01 4.21 1aipA1 GLU 192 H 0.01 0.42 -0.65 -0.55 8.60 7.83 1aipA1 GLU 192 HA 0.00 0.07 0.36 -0.75 4.29 3.97 1aipA1 GLU 192 HB2 0.05 0.18 0.23 -0.04 2.09 2.51 1aipA1 GLU 192 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1aipA1 GLU 192 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1aipA1 GLU 192 HG3 0.00 0.12 -0.05 -0.04 2.34 2.37 1aipA1 ASN 193 H 0.07 0.19 0.04 -0.55 8.53 8.29 1aipA1 ASN 193 HA 0.02 0.26 0.95 -0.75 4.76 5.23 1aipA1 ASN 193 HB2 0.08 0.13 0.02 -0.04 2.88 3.07 1aipA1 ASN 193 HB3 0.10 0.00 0.09 -0.04 2.79 2.94 1aipA1 ASN 193 HD21 0.23 -0.02 0.02 -0.04 7.03 7.21 1aipA1 ASN 193 HD22 0.09 0.15 0.06 -0.04 7.74 8.00 1aipA1 GLU 194 H -0.09 0.22 0.16 -0.55 8.60 8.34 1aipA1 GLU 194 HA -0.17 0.17 0.37 -0.75 4.29 3.91 1aipA1 GLU 194 HB2 -0.28 0.11 0.13 -0.04 2.09 2.02 1aipA1 GLU 194 HB3 -0.64 -0.08 0.13 -0.04 1.99 1.36 1aipA1 GLU 194 HG2 -0.74 -0.04 -0.20 -0.04 2.34 1.31 1aipA1 GLU 194 HG3 -0.38 0.07 0.02 -0.04 2.34 2.01 1aipA1 TRP 195 H -0.08 0.12 -0.08 -0.55 7.97 7.39 1aipA1 TRP 195 HA 0.04 0.13 0.50 -0.75 4.62 4.53 1aipA1 TRP 195 HB2 0.01 0.06 -0.09 -0.04 3.23 3.18 1aipA1 TRP 195 HB3 0.02 -0.01 0.02 -0.04 3.23 3.23 1aipA1 TRP 195 HD1 0.01 0.06 -0.03 -0.04 7.22 7.22 1aipA1 TRP 195 HE1 0.00 0.09 -0.01 -0.04 10.20 10.24 1aipA1 TRP 195 HE3 0.02 -0.08 0.07 -0.04 7.59 7.56 1aipA1 TRP 195 HZ2 -0.00 0.09 -0.03 -0.04 7.44 7.45 1aipA1 TRP 195 HZ3 -0.02 0.03 -0.14 -0.04 7.13 6.96 1aipA1 TRP 195 HH2 -0.02 0.11 -0.13 -0.04 7.19 7.11 1aipA1 VAL 196 H 0.17 0.10 -0.34 -0.55 8.24 7.62 1aipA1 VAL 196 HA 0.08 0.11 0.45 -0.75 4.13 4.01 1aipA1 VAL 196 HB 0.17 0.06 0.02 -0.04 2.12 2.34 1aipA1 VAL 196 HG13 0.20 0.04 -0.19 -0.04 0.97 0.97 1aipA1 VAL 196 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 1aipA1 ASP 197 H 0.13 0.49 -0.18 -0.55 8.40 8.29 1aipA1 ASP 197 HA 0.35 0.01 0.33 -0.75 4.63 4.56 1aipA1 ASP 197 HB2 0.02 0.21 0.12 -0.04 2.71 3.02 1aipA1 ASP 197 HB3 0.05 0.01 0.01 -0.04 2.70 2.73 1aipA1 LYS 198 H 0.13 0.20 -0.60 -0.55 8.42 7.59 1aipA1 LYS 198 HA 0.12 0.08 0.45 -0.75 4.32 4.21 1aipA1 LYS 198 HB2 0.27 0.05 0.09 -0.04 1.87 2.24 1aipA1 LYS 198 HB3 0.20 0.06 0.01 -0.04 1.79 2.01 1aipA1 LYS 198 HG2 0.00 0.18 0.13 -0.04 1.46 1.73 1aipA1 LYS 198 HG3 0.13 -0.14 0.11 -0.04 1.46 1.53 1aipA1 LYS 198 HD2 0.03 0.26 0.15 -0.04 1.69 2.09 1aipA1 LYS 198 HD3 0.03 -0.04 0.04 -0.04 1.68 1.66 1aipA1 LYS 198 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1aipA1 LYS 198 HE3 -0.14 0.02 0.00 -0.04 2.99 2.84 1aipA1 ILE 199 H 0.11 0.35 -0.21 -0.55 8.25 7.95 1aipA1 ILE 199 HA -0.04 -0.02 0.30 -0.75 4.18 3.66 1aipA1 ILE 199 HB -0.26 0.19 0.06 -0.04 1.89 1.84 1aipA1 ILE 199 HG12 0.05 0.21 0.17 -0.04 1.49 1.87 1aipA1 ILE 199 HG13 -0.12 0.00 -0.04 -0.04 1.21 1.02 1aipA1 ILE 199 HG23 -0.40 0.01 -0.19 -0.04 0.93 0.30 1aipA1 ILE 199 HD13 -0.13 -0.04 -0.14 -0.04 0.88 0.53 1aipA1 TRP 200 H 0.16 0.41 -0.32 -0.55 7.97 7.68 1aipA1 TRP 200 HA -0.01 0.05 0.41 -0.75 4.62 4.32 1aipA1 TRP 200 HB2 0.01 0.11 0.15 -0.04 3.23 3.45 1aipA1 TRP 200 HB3 0.01 -0.01 -0.05 -0.04 3.23 3.14 1aipA1 TRP 200 HD1 0.00 -0.11 -0.34 -0.04 7.22 6.73 1aipA1 TRP 200 HE1 0.00 0.05 -0.19 -0.04 10.20 10.03 1aipA1 TRP 200 HE3 0.01 -0.09 -0.01 -0.04 7.59 7.46 1aipA1 TRP 200 HZ2 0.00 0.23 -0.02 -0.04 7.44 7.61 1aipA1 TRP 200 HZ3 0.03 -0.05 -0.03 -0.04 7.13 7.04 1aipA1 TRP 200 HH2 0.02 0.09 -0.00 -0.04 7.19 7.26 1aipA1 GLU 201 H 0.21 0.57 -0.12 -0.55 8.60 8.72 1aipA1 GLU 201 HA 0.12 0.00 0.32 -0.75 4.29 3.98 1aipA1 GLU 201 HB2 0.12 0.21 0.26 -0.04 2.09 2.63 1aipA1 GLU 201 HB3 0.09 -0.04 -0.02 -0.04 1.99 1.97 1aipA1 GLU 201 HG2 0.06 -0.02 0.06 -0.04 2.34 2.40 1aipA1 GLU 201 HG3 0.09 0.08 0.04 -0.04 2.34 2.51 1aipA1 LEU 202 H 0.09 0.32 -0.68 -0.55 8.37 7.56 1aipA1 LEU 202 HA 0.07 0.02 0.36 -0.75 4.35 4.05 1aipA1 LEU 202 HB2 0.15 -0.07 -0.03 -0.04 1.64 1.65 1aipA1 LEU 202 HB3 -0.06 0.30 0.09 -0.04 1.64 1.92 1aipA1 LEU 202 HG -0.09 0.04 -0.41 -0.04 1.64 1.14 1aipA1 LEU 202 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.79 1aipA1 LEU 202 HD23 -0.31 -0.03 -0.17 -0.04 0.89 0.35 1aipA1 LEU 203 H -0.04 0.49 0.04 -0.55 8.37 8.31 1aipA1 LEU 203 HA -0.08 0.01 0.32 -0.75 4.35 3.85 1aipA1 LEU 203 HB2 0.11 0.02 0.17 -0.04 1.64 1.90 1aipA1 LEU 203 HB3 0.08 -0.04 -0.05 -0.04 1.64 1.59 1aipA1 LEU 203 HG -0.34 0.02 -0.00 -0.04 1.64 1.27 1aipA1 LEU 203 HD13 -1.01 -0.02 -0.15 -0.04 0.93 -0.29 1aipA1 LEU 203 HD23 -0.27 -0.00 -0.10 -0.04 0.89 0.48 1aipA1 ASP 204 H 0.17 0.79 -0.21 -0.55 8.40 8.60 1aipA1 ASP 204 HA 0.14 -0.02 0.37 -0.75 4.63 4.36 1aipA1 ASP 204 HB2 0.11 0.16 0.09 -0.04 2.71 3.03 1aipA1 ASP 204 HB3 0.09 -0.04 -0.03 -0.04 2.70 2.69 1aipA1 ALA 205 H 0.08 0.52 -0.12 -0.55 8.40 8.33 1aipA1 ALA 205 HA 0.07 -0.05 0.31 -0.75 4.34 3.92 1aipA1 ALA 205 HB3 0.04 0.03 0.09 -0.04 1.41 1.54 1aipA1 ILE 206 H 0.05 0.52 -0.41 -0.55 8.25 7.85 1aipA1 ILE 206 HA 0.09 -0.02 0.22 -0.75 4.18 3.72 1aipA1 ILE 206 HB -0.03 0.20 0.12 -0.04 1.89 2.13 1aipA1 ILE 206 HG12 -0.01 -0.04 -0.15 -0.04 1.49 1.24 1aipA1 ILE 206 HG13 -0.02 0.10 -0.09 -0.04 1.21 1.16 1aipA1 ILE 206 HG23 -0.10 -0.00 -0.34 -0.04 0.93 0.44 1aipA1 ILE 206 HD13 -0.15 -0.04 -0.17 -0.04 0.88 0.47 1aipA1 ASP 207 H 0.11 0.45 -0.03 -0.55 8.40 8.39 1aipA1 ASP 207 HA 0.20 -0.01 0.30 -0.75 4.63 4.36 1aipA1 ASP 207 HB2 0.12 0.17 0.20 -0.04 2.71 3.16 1aipA1 ASP 207 HB3 0.12 -0.07 -0.02 -0.04 2.70 2.69 1aipA1 GLU 208 H 0.09 0.38 -0.35 -0.55 8.60 8.18 1aipA1 GLU 208 HA 0.04 0.06 0.56 -0.75 4.29 4.20 1aipA1 GLU 208 HB2 0.08 0.03 0.09 -0.04 2.09 2.24 1aipA1 GLU 208 HB3 0.07 -0.01 -0.07 -0.04 1.99 1.93 1aipA1 GLU 208 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.24 1aipA1 GLU 208 HG3 0.04 -0.00 -0.03 -0.04 2.34 2.31 1aipA1 TYR 209 H 0.16 0.47 0.12 -0.55 8.29 8.50 1aipA1 TYR 209 HA -0.09 0.00 0.34 -0.75 4.56 4.06 1aipA1 TYR 209 HB2 -0.01 -0.10 0.15 -0.04 3.06 3.06 1aipA1 TYR 209 HB3 -0.00 0.04 0.02 -0.04 2.98 3.01 1aipA1 TYR 209 HD2 0.00 -0.03 -0.09 -0.04 7.15 7.00 1aipA1 TYR 209 HE2 0.09 -0.16 0.02 -0.04 6.85 6.75 1aipA1 ILE 210 H 0.00 0.34 -0.79 -0.55 8.25 7.26 1aipA1 ILE 210 HA -0.28 0.18 1.07 -0.75 4.18 4.39 1aipA1 ILE 210 HB 0.12 0.02 0.01 -0.04 1.89 2.00 1aipA1 ILE 210 HG12 0.18 0.08 -0.30 -0.04 1.49 1.41 1aipA1 ILE 210 HG13 0.15 -0.01 -0.30 -0.04 1.21 1.02 1aipA1 ILE 210 HG23 0.21 0.04 -0.11 -0.04 0.93 1.03 1aipA1 ILE 210 HD13 0.14 -0.04 -0.17 -0.04 0.88 0.77 1aipA1 PRO 211 HA -0.03 0.03 0.47 -0.51 4.44 4.39 1aipA1 PRO 211 HB2 0.06 0.03 -0.06 -0.04 2.28 2.27 1aipA1 PRO 211 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.01 1aipA1 PRO 211 HG2 -0.18 -0.00 0.04 -0.04 2.03 1.84 1aipA1 PRO 211 HG3 -0.26 0.01 0.03 -0.04 2.03 1.76 1aipA1 PRO 211 HD2 -0.60 0.08 0.14 -0.04 3.68 3.25 1aipA1 PRO 211 HD3 -0.91 0.22 -0.08 -0.04 3.65 2.83 1aipA1 THR 212 H 0.02 0.03 0.16 -0.55 8.28 7.94 1aipA1 THR 212 HA 0.05 0.23 0.71 -0.75 4.39 4.63 1aipA1 THR 212 HB 0.02 0.01 0.06 -0.04 4.32 4.37 1aipA1 THR 212 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.14 1aipA1 PRO 213 HA 0.05 -0.01 0.46 -0.51 4.44 4.43 1aipA1 PRO 213 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 1aipA1 PRO 213 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 1aipA1 PRO 213 HG2 0.04 -0.00 0.17 -0.04 2.03 2.20 1aipA1 PRO 213 HG3 0.05 0.01 0.19 -0.04 2.03 2.25 1aipA1 PRO 213 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 1aipA1 PRO 213 HD3 0.07 0.24 0.26 -0.04 3.65 4.18 1aipA1 VAL 214 H 0.03 0.10 0.18 -0.55 8.24 8.00 1aipA1 VAL 214 HA 0.02 -0.03 0.38 -0.75 4.13 3.75 1aipA1 VAL 214 HB 0.02 0.02 0.00 -0.04 2.12 2.13 1aipA1 VAL 214 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 1aipA1 VAL 214 HG23 0.03 0.01 0.11 -0.04 0.95 1.05 1aipA1 ARG 215 H 0.02 0.03 0.19 -0.55 8.46 8.14 1aipA1 ARG 215 HA 0.01 0.20 0.53 -0.75 4.34 4.33 1aipA1 ARG 215 HB2 0.01 0.09 0.17 -0.04 1.90 2.14 1aipA1 ARG 215 HB3 0.01 -0.18 0.04 -0.04 1.80 1.64 1aipA1 ARG 215 HG2 0.01 -0.18 0.14 -0.04 1.67 1.60 1aipA1 ARG 215 HG3 0.01 0.13 0.13 -0.04 1.67 1.90 1aipA1 ARG 215 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 1aipA1 ARG 215 HD3 0.01 0.08 0.04 -0.04 3.22 3.30 1aipA1 ASP 216 H 0.01 0.18 0.20 -0.55 8.40 8.24 1aipA1 ASP 216 HA 0.01 0.18 0.44 -0.75 4.63 4.51 1aipA1 ASP 216 HB2 0.01 -0.07 0.20 -0.04 2.71 2.81 1aipA1 ASP 216 HB3 0.01 0.07 0.08 -0.04 2.70 2.82 1aipA1 VAL 217 H 0.02 0.11 -0.06 -0.55 8.24 7.76 1aipA1 VAL 217 HA 0.04 0.01 0.47 -0.75 4.13 3.90 1aipA1 VAL 217 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 1aipA1 VAL 217 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 1aipA1 VAL 217 HG23 0.02 -0.00 -0.21 -0.04 0.95 0.71 1aipA1 ASP 218 H 0.02 0.12 -0.62 -0.55 8.40 7.38 1aipA1 ASP 218 HA 0.02 0.05 0.53 -0.75 4.63 4.48 1aipA1 ASP 218 HB2 0.02 0.16 0.06 -0.04 2.71 2.91 1aipA1 ASP 218 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 1aipA1 LYS 219 H 0.03 0.26 -0.25 -0.55 8.42 7.89 1aipA1 LYS 219 HA 0.02 0.05 0.49 -0.75 4.32 4.13 1aipA1 LYS 219 HB2 0.02 0.06 0.10 -0.04 1.87 2.01 1aipA1 LYS 219 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 1aipA1 LYS 219 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 1aipA1 LYS 219 HG3 0.02 -0.06 -0.10 -0.04 1.46 1.27 1aipA1 LYS 219 HD2 0.01 0.06 -0.39 -0.04 1.69 1.33 1aipA1 LYS 219 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1aipA1 LYS 219 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1aipA1 LYS 219 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1aipA1 PRO 220 HA 0.07 -0.05 0.47 -0.51 4.44 4.41 1aipA1 PRO 220 HB2 0.01 0.07 0.02 -0.04 2.28 2.35 1aipA1 PRO 220 HB3 0.04 -0.03 0.13 -0.04 2.02 2.11 1aipA1 PRO 220 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1aipA1 PRO 220 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 1aipA1 PRO 220 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1aipA1 PRO 220 HD3 0.02 0.13 0.22 -0.04 3.65 3.98 1aipA1 PHE 221 H 0.20 -0.00 0.25 -0.55 8.34 8.23 1aipA1 PHE 221 HA -0.00 0.32 0.48 -0.75 4.62 4.66 1aipA1 PHE 221 HB2 -0.00 0.15 0.30 -0.04 3.15 3.55 1aipA1 PHE 221 HB3 -0.00 -0.20 0.23 -0.04 3.06 3.04 1aipA1 PHE 221 HD2 -0.01 -0.04 -0.14 -0.04 7.28 7.06 1aipA1 PHE 221 HE2 -0.01 -0.06 -0.31 -0.04 7.38 6.96 1aipA1 PHE 221 HZ -0.01 -0.05 -0.23 -0.04 7.32 6.99 1aipA1 LEU 222 H -1.04 0.43 0.30 -0.55 8.37 7.52 1aipA1 LEU 222 HA -0.80 0.11 0.49 -0.75 4.35 3.40 1aipA1 LEU 222 HB2 -0.22 0.21 0.05 -0.04 1.64 1.64 1aipA1 LEU 222 HB3 -0.22 -0.05 -0.03 -0.04 1.64 1.29 1aipA1 LEU 222 HG -0.24 -0.05 -0.07 -0.04 1.64 1.24 1aipA1 LEU 222 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.66 1aipA1 LEU 222 HD23 -0.14 -0.01 -0.45 -0.04 0.89 0.25 1aipA1 MET 223 H -0.40 0.51 0.21 -0.55 8.47 8.25 1aipA1 MET 223 HA -0.13 0.12 0.75 -0.75 4.52 4.50 1aipA1 MET 223 HB2 -0.01 -0.02 -0.29 -0.04 2.15 1.80 1aipA1 MET 223 HB3 0.04 -0.04 -0.07 -0.04 2.03 1.92 1aipA1 MET 223 HG2 0.01 0.19 -0.40 -0.04 2.63 2.38 1aipA1 MET 223 HG3 0.05 -0.06 -0.63 -0.04 2.56 1.89 1aipA1 MET 223 HE3 0.04 0.02 -0.55 -0.04 2.10 1.57 1aipA1 PRO 224 HA -0.03 0.14 0.81 -0.51 4.44 4.85 1aipA1 PRO 224 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 1aipA1 PRO 224 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1aipA1 PRO 224 HG2 0.00 -0.05 0.13 -0.04 2.03 2.08 1aipA1 PRO 224 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1aipA1 PRO 224 HD2 -0.02 0.29 0.23 -0.04 3.68 4.14 1aipA1 PRO 224 HD3 -0.06 0.08 0.18 -0.04 3.65 3.82 1aipA1 VAL 225 H -0.01 0.64 0.26 -0.55 8.24 8.58 1aipA1 VAL 225 HA 0.01 0.22 0.52 -0.75 4.13 4.12 1aipA1 VAL 225 HB -0.00 0.02 -0.04 -0.04 2.12 2.05 1aipA1 VAL 225 HG13 -0.00 -0.03 -0.47 -0.04 0.97 0.42 1aipA1 VAL 225 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.64 1aipA1 GLU 226 H 0.02 0.56 0.27 -0.55 8.60 8.91 1aipA1 GLU 226 HA 0.02 0.15 0.87 -0.75 4.29 4.58 1aipA1 GLU 226 HB2 0.04 -0.13 0.06 -0.04 2.09 2.01 1aipA1 GLU 226 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1aipA1 GLU 226 HG2 0.03 0.05 -0.05 -0.04 2.34 2.32 1aipA1 GLU 226 HG3 0.02 0.10 0.00 -0.04 2.34 2.43 1aipA1 ASP 227 H 0.05 0.09 0.19 -0.55 8.40 8.18 1aipA1 ASP 227 HA 0.06 0.23 0.95 -0.75 4.63 5.11 1aipA1 ASP 227 HB2 0.12 -0.07 0.05 -0.04 2.71 2.77 1aipA1 ASP 227 HB3 0.16 0.05 0.08 -0.04 2.70 2.95 1aipA1 VAL 228 H 0.12 0.31 0.26 -0.55 8.24 8.38 1aipA1 VAL 228 HA -0.11 0.30 0.89 -0.75 4.13 4.46 1aipA1 VAL 228 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 1aipA1 VAL 228 HG13 -0.09 0.05 -0.07 -0.04 0.97 0.82 1aipA1 VAL 228 HG23 -0.02 -0.03 -0.50 -0.04 0.95 0.36 1aipA1 PHE 229 H -0.40 0.56 0.35 -0.55 8.34 8.30 1aipA1 PHE 229 HA 0.00 0.03 0.51 -0.75 4.62 4.41 1aipA1 PHE 229 HB2 0.00 0.02 0.08 -0.04 3.15 3.21 1aipA1 PHE 229 HB3 0.00 0.19 0.03 -0.04 3.06 3.24 1aipA1 PHE 229 HD2 0.00 0.04 -0.51 -0.04 7.28 6.77 1aipA1 PHE 229 HE2 0.00 -0.01 -0.21 -0.04 7.38 7.11 1aipA1 PHE 229 HZ 0.00 -0.02 -0.20 -0.04 7.32 7.07 1aipA1 THR 230 H 0.15 0.17 0.21 -0.55 8.28 8.26 1aipA1 THR 230 HA -0.02 0.22 0.97 -0.75 4.39 4.80 1aipA1 THR 230 HB 0.05 0.01 0.12 -0.04 4.32 4.46 1aipA1 THR 230 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 1aipA1 ILE 231 H 0.05 0.73 0.21 -0.55 8.25 8.69 1aipA1 ILE 231 HA 0.12 0.17 0.88 -0.75 4.18 4.59 1aipA1 ILE 231 HB 0.11 0.03 0.10 -0.04 1.89 2.09 1aipA1 ILE 231 HG12 0.56 -0.00 -0.26 -0.04 1.49 1.75 1aipA1 ILE 231 HG13 0.23 -0.00 -0.08 -0.04 1.21 1.32 1aipA1 ILE 231 HG23 0.07 -0.02 0.01 -0.04 0.93 0.94 1aipA1 ILE 231 HD13 0.09 0.04 0.04 -0.04 0.88 1.01 1aipA1 THR 232 H 0.05 0.20 -0.07 -0.55 8.28 7.91 1aipA1 THR 232 HA 0.02 -0.05 0.31 -0.75 4.39 3.92 1aipA1 THR 232 HB 0.02 0.05 -0.03 -0.04 4.32 4.31 1aipA1 THR 232 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1aipA1 GLY 233 H 0.01 0.08 0.07 -0.55 8.43 8.05 1aipA1 GLY 233 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1aipA1 GLY 233 HA3 0.01 0.18 0.70 -0.51 4.01 4.39 1aipA1 ARG 234 H 0.02 0.68 -0.29 -0.55 8.46 8.31 1aipA1 ARG 234 HA 0.00 0.15 0.78 -0.75 4.34 4.53 1aipA1 ARG 234 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 1aipA1 ARG 234 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 1aipA1 ARG 234 HG2 0.02 -0.05 -0.10 -0.04 1.67 1.51 1aipA1 ARG 234 HG3 0.03 0.00 -0.00 -0.04 1.67 1.66 1aipA1 ARG 234 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 1aipA1 ARG 234 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.13 1aipA1 GLY 235 H 0.01 0.27 0.08 -0.55 8.43 8.24 1aipA1 GLY 235 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.67 1aipA1 GLY 235 HA3 -0.02 0.26 0.72 -0.51 4.01 4.46 1aipA1 THR 236 H -0.05 0.25 0.19 -0.55 8.28 8.13 1aipA1 THR 236 HA -0.10 0.05 0.77 -0.75 4.39 4.35 1aipA1 THR 236 HB -0.09 0.07 -0.13 -0.04 4.32 4.13 1aipA1 THR 236 HG23 -0.03 -0.08 -0.21 -0.04 1.22 0.86 1aipA1 VAL 237 H -0.44 0.82 0.43 -0.55 8.24 8.50 1aipA1 VAL 237 HA -0.22 0.34 1.15 -0.75 4.13 4.65 1aipA1 VAL 237 HB -1.10 0.01 -0.03 -0.04 2.12 0.96 1aipA1 VAL 237 HG13 -0.20 -0.02 -0.34 -0.04 0.97 0.36 1aipA1 VAL 237 HG23 -0.10 -0.02 -0.39 -0.04 0.95 0.39 1aipA1 ALA 238 H -0.16 0.75 0.36 -0.55 8.40 8.80 1aipA1 ALA 238 HA -0.14 0.21 1.09 -0.75 4.34 4.75 1aipA1 ALA 238 HB3 -0.05 0.01 -0.08 -0.04 1.41 1.25 1aipA1 THR 239 H 0.03 0.38 0.24 -0.55 8.28 8.38 1aipA1 THR 239 HA 0.04 0.31 1.01 -0.75 4.39 4.99 1aipA1 THR 239 HB 0.07 0.13 0.17 -0.04 4.32 4.65 1aipA1 THR 239 HG23 0.23 -0.00 -0.10 -0.04 1.22 1.31 1aipA1 GLY 240 H 0.03 0.44 0.31 -0.55 8.43 8.66 1aipA1 GLY 240 HA2 0.02 -0.03 0.38 -0.51 4.01 3.88 1aipA1 GLY 240 HA3 0.02 0.35 0.59 -0.51 4.01 4.46 1aipA1 ARG 241 H 0.01 0.24 0.16 -0.55 8.46 8.33 1aipA1 ARG 241 HA 0.02 0.29 1.04 -0.75 4.34 4.92 1aipA1 ARG 241 HB2 0.01 -0.07 -0.02 -0.04 1.90 1.78 1aipA1 ARG 241 HB3 0.01 -0.00 0.10 -0.04 1.80 1.86 1aipA1 ARG 241 HG2 0.01 0.16 -0.36 -0.04 1.67 1.45 1aipA1 ARG 241 HG3 0.01 -0.02 -0.36 -0.04 1.67 1.26 1aipA1 ARG 241 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 1aipA1 ARG 241 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16 1aipA1 ILE 242 H 0.04 0.50 0.21 -0.55 8.25 8.46 1aipA1 ILE 242 HA 0.03 0.06 0.46 -0.75 4.18 3.98 1aipA1 ILE 242 HB 0.08 -0.16 -0.11 -0.04 1.89 1.66 1aipA1 ILE 242 HG12 0.24 0.01 -0.16 -0.04 1.49 1.53 1aipA1 ILE 242 HG13 0.09 0.10 0.02 -0.04 1.21 1.38 1aipA1 ILE 242 HG23 0.19 0.01 -0.31 -0.04 0.93 0.78 1aipA1 ILE 242 HD13 0.13 0.02 -0.40 -0.04 0.88 0.59 1aipA1 GLU 243 H -0.08 0.43 0.44 -0.55 8.60 8.84 1aipA1 GLU 243 HA -0.01 0.06 0.63 -0.75 4.29 4.21 1aipA1 GLU 243 HB2 -0.05 -0.03 0.12 -0.04 2.09 2.09 1aipA1 GLU 243 HB3 -0.08 0.04 0.05 -0.04 1.99 1.96 1aipA1 GLU 243 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1aipA1 GLU 243 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1aipA1 ARG 244 H -0.08 0.41 0.25 -0.55 8.46 8.48 1aipA1 ARG 244 HA 0.02 -0.00 0.54 -0.75 4.34 4.14 1aipA1 ARG 244 HB2 0.01 0.15 0.06 -0.04 1.90 2.08 1aipA1 ARG 244 HB3 -0.01 0.05 -0.17 -0.04 1.80 1.62 1aipA1 ARG 244 HG2 -0.08 -0.18 -0.16 -0.04 1.67 1.21 1aipA1 ARG 244 HG3 -0.06 0.19 -0.26 -0.04 1.67 1.50 1aipA1 ARG 244 HD2 -0.01 0.01 -0.14 -0.04 3.22 3.04 1aipA1 ARG 244 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.01 1aipA1 GLY 245 H 0.05 0.32 0.15 -0.55 8.43 8.41 1aipA1 GLY 245 HA2 0.09 0.37 0.32 -0.51 4.01 4.28 1aipA1 GLY 245 HA3 0.21 -0.01 0.50 -0.51 4.01 4.20 1aipA1 LYS 246 H 0.10 0.19 0.27 -0.55 8.42 8.42 1aipA1 LYS 246 HA 0.05 0.21 1.01 -0.75 4.32 4.84 1aipA1 LYS 246 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.79 1aipA1 LYS 246 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.82 1aipA1 LYS 246 HG2 0.03 -0.05 -0.17 -0.04 1.46 1.24 1aipA1 LYS 246 HG3 0.03 0.16 -0.03 -0.04 1.46 1.59 1aipA1 LYS 246 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 1aipA1 LYS 246 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1aipA1 LYS 246 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1aipA1 LYS 246 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1aipA1 VAL 247 H -0.09 0.34 0.20 -0.55 8.24 8.15 1aipA1 VAL 247 HA -0.22 -0.02 0.43 -0.75 4.13 3.57 1aipA1 VAL 247 HB -1.06 0.22 -0.05 -0.04 2.12 1.19 1aipA1 VAL 247 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.50 1aipA1 VAL 247 HG23 -0.44 0.04 -0.06 -0.04 0.95 0.45 1aipA1 LYS 248 H -0.11 0.11 0.11 -0.55 8.42 7.98 1aipA1 LYS 248 HA -0.06 0.28 0.98 -0.75 4.32 4.77 1aipA1 LYS 248 HB2 -0.04 -0.04 0.29 -0.04 1.87 2.04 1aipA1 LYS 248 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.74 1aipA1 LYS 248 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.28 1aipA1 LYS 248 HG3 -0.04 0.04 0.05 -0.04 1.46 1.47 1aipA1 LYS 248 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1aipA1 LYS 248 HD3 -0.06 -0.11 0.02 -0.04 1.68 1.50 1aipA1 LYS 248 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1aipA1 LYS 248 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1aipA1 VAL 249 H -0.04 0.18 0.21 -0.55 8.24 8.04 1aipA1 VAL 249 HA -0.05 0.10 0.60 -0.75 4.13 4.02 1aipA1 VAL 249 HB -0.03 0.02 0.03 -0.04 2.12 2.10 1aipA1 VAL 249 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 1aipA1 VAL 249 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 1aipA1 GLY 250 H -0.04 0.57 0.21 -0.55 8.43 8.62 1aipA1 GLY 250 HA2 -0.03 0.05 0.37 -0.51 4.01 3.90 1aipA1 GLY 250 HA3 -0.03 0.05 0.44 -0.51 4.01 3.96 1aipA1 ASP 251 H -0.06 0.07 -0.74 -0.55 8.40 7.12 1aipA1 ASP 251 HA -0.05 0.06 0.50 -0.75 4.63 4.39 1aipA1 ASP 251 HB2 -0.12 0.07 0.05 -0.04 2.71 2.66 1aipA1 ASP 251 HB3 -0.11 0.10 -0.03 -0.04 2.70 2.61 1aipA1 GLU 252 H -0.02 0.12 0.24 -0.55 8.60 8.39 1aipA1 GLU 252 HA -0.01 0.08 0.74 -0.75 4.29 4.33 1aipA1 GLU 252 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.20 1aipA1 GLU 252 HB3 -0.00 -0.04 0.20 -0.04 1.99 2.11 1aipA1 GLU 252 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.21 1aipA1 GLU 252 HG3 -0.00 0.21 0.11 -0.04 2.34 2.61 1aipA1 VAL 253 H 0.00 0.64 0.35 -0.55 8.24 8.68 1aipA1 VAL 253 HA 0.05 0.22 0.80 -0.75 4.13 4.46 1aipA1 VAL 253 HB 0.01 0.01 -0.39 -0.04 2.12 1.71 1aipA1 VAL 253 HG13 0.03 -0.02 -0.40 -0.04 0.97 0.54 1aipA1 VAL 253 HG23 0.21 -0.00 -0.13 -0.04 0.95 0.98 1aipA1 GLU 254 H 0.07 0.37 0.23 -0.55 8.60 8.72 1aipA1 GLU 254 HA 0.01 0.21 1.14 -0.75 4.29 4.89 1aipA1 GLU 254 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 1aipA1 GLU 254 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.86 1aipA1 GLU 254 HG2 -0.01 0.09 -0.08 -0.04 2.34 2.30 1aipA1 GLU 254 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 1aipA1 ILE 255 H -0.01 0.82 0.28 -0.55 8.25 8.79 1aipA1 ILE 255 HA -0.01 0.21 1.01 -0.75 4.18 4.63 1aipA1 ILE 255 HB -0.02 -0.08 0.26 -0.04 1.89 2.02 1aipA1 ILE 255 HG12 -0.00 0.01 -0.21 -0.04 1.49 1.25 1aipA1 ILE 255 HG13 -0.00 -0.09 -0.37 -0.04 1.21 0.71 1aipA1 ILE 255 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 1aipA1 ILE 255 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 1aipA1 VAL 256 H -0.03 0.63 0.29 -0.55 8.24 8.58 1aipA1 VAL 256 HA -0.05 0.12 0.95 -0.75 4.13 4.39 1aipA1 VAL 256 HB -0.06 -0.00 -0.06 -0.04 2.12 1.96 1aipA1 VAL 256 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 1aipA1 VAL 256 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 1aipA1 GLY 257 H -0.07 0.12 0.02 -0.55 8.43 7.96 1aipA1 GLY 257 HA2 -0.09 -0.04 0.17 -0.51 4.01 3.54 1aipA1 GLY 257 HA3 -0.07 0.18 0.82 -0.51 4.01 4.43 1aipA1 LEU 258 H -0.07 0.65 0.09 -0.55 8.37 8.49 1aipA1 LEU 258 HA -0.04 0.05 0.42 -0.75 4.35 4.02 1aipA1 LEU 258 HB2 -0.03 0.11 0.10 -0.04 1.64 1.78 1aipA1 LEU 258 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 1aipA1 LEU 258 HG -0.04 -0.12 -0.48 -0.04 1.64 0.96 1aipA1 LEU 258 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1aipA1 LEU 258 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 1aipA1 ALA 259 H -0.04 0.74 -0.03 -0.55 8.40 8.52 1aipA1 ALA 259 HA -0.03 0.07 0.46 -0.75 4.34 4.08 1aipA1 ALA 259 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1aipA1 PRO 260 HA -0.03 0.10 0.46 -0.51 4.44 4.46 1aipA1 PRO 260 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 1aipA1 PRO 260 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1aipA1 PRO 260 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1aipA1 PRO 260 HG3 -0.02 0.01 0.08 -0.04 2.03 2.07 1aipA1 PRO 260 HD2 -0.02 0.10 0.25 -0.04 3.68 3.96 1aipA1 PRO 260 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 1aipA1 GLU 261 H -0.03 0.19 -0.23 -0.55 8.60 7.98 1aipA1 GLU 261 HA -0.04 0.15 0.71 -0.75 4.29 4.36 1aipA1 GLU 261 HB2 -0.02 -0.06 -0.07 -0.04 2.09 1.90 1aipA1 GLU 261 HB3 -0.02 0.06 -0.05 -0.04 1.99 1.93 1aipA1 GLU 261 HG2 -0.03 0.17 -0.00 -0.04 2.34 2.44 1aipA1 GLU 261 HG3 -0.02 -0.08 -0.37 -0.04 2.34 1.82 1aipA1 THR 262 H -0.04 0.14 0.11 -0.55 8.28 7.94 1aipA1 THR 262 HA -0.04 0.22 0.68 -0.75 4.39 4.50 1aipA1 THR 262 HB -0.04 -0.04 0.18 -0.04 4.32 4.39 1aipA1 THR 262 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.97 1aipA1 ARG 263 H -0.02 0.33 0.35 -0.55 8.46 8.57 1aipA1 ARG 263 HA -0.02 0.11 0.74 -0.75 4.34 4.41 1aipA1 ARG 263 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.95 1aipA1 ARG 263 HB3 -0.02 0.07 0.21 -0.04 1.80 2.02 1aipA1 ARG 263 HG2 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1aipA1 ARG 263 HG3 -0.01 0.05 -0.45 -0.04 1.67 1.21 1aipA1 ARG 263 HD2 -0.01 0.06 -0.05 -0.04 3.22 3.17 1aipA1 ARG 263 HD3 -0.01 0.02 0.07 -0.04 3.22 3.26 1aipA1 ARG 264 H -0.01 0.23 0.23 -0.55 8.46 8.36 1aipA1 ARG 264 HA -0.00 0.18 1.10 -0.75 4.34 4.86 1aipA1 ARG 264 HB2 -0.01 0.00 -0.17 -0.04 1.90 1.69 1aipA1 ARG 264 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.83 1aipA1 ARG 264 HG2 0.00 0.28 0.13 -0.04 1.67 2.04 1aipA1 ARG 264 HG3 0.00 -0.07 -0.04 -0.04 1.67 1.52 1aipA1 ARG 264 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 1aipA1 ARG 264 HD3 -0.00 0.01 -0.15 -0.04 3.22 3.03 1aipA1 THR 265 H -0.00 0.64 0.29 -0.55 8.28 8.66 1aipA1 THR 265 HA -0.01 0.16 0.74 -0.75 4.39 4.53 1aipA1 THR 265 HB -0.01 -0.18 0.32 -0.04 4.32 4.41 1aipA1 THR 265 HG23 -0.01 -0.04 -0.30 -0.04 1.22 0.83 1aipA1 VAL 266 H -0.01 0.13 0.27 -0.55 8.24 8.07 1aipA1 VAL 266 HA -0.02 0.19 1.04 -0.75 4.13 4.59 1aipA1 VAL 266 HB -0.02 -0.08 0.01 -0.04 2.12 2.00 1aipA1 VAL 266 HG13 -0.02 0.04 -0.32 -0.04 0.97 0.63 1aipA1 VAL 266 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.69 1aipA1 VAL 267 H -0.04 0.76 0.18 -0.55 8.24 8.60 1aipA1 VAL 267 HA -0.04 0.18 0.61 -0.75 4.13 4.14 1aipA1 VAL 267 HB -0.06 -0.23 0.22 -0.04 2.12 2.01 1aipA1 VAL 267 HG13 -0.06 -0.06 -0.06 -0.04 0.97 0.74 1aipA1 VAL 267 HG23 -0.09 0.14 -0.01 -0.04 0.95 0.95 1aipA1 THR 268 H -0.03 0.67 0.34 -0.55 8.28 8.71 1aipA1 THR 268 HA -0.02 0.13 0.84 -0.75 4.39 4.59 1aipA1 THR 268 HB -0.02 0.01 -0.12 -0.04 4.32 4.15 1aipA1 THR 268 HG23 -0.01 0.00 0.08 -0.04 1.22 1.25 1aipA1 GLY 269 H -0.03 0.14 -0.02 -0.55 8.43 7.97 1aipA1 GLY 269 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 1aipA1 GLY 269 HA3 -0.01 0.13 0.52 -0.51 4.01 4.14 1aipA1 VAL 270 H -0.01 0.26 0.20 -0.55 8.24 8.14 1aipA1 VAL 270 HA -0.02 0.32 1.02 -0.75 4.13 4.70 1aipA1 VAL 270 HB -0.03 0.18 0.03 -0.04 2.12 2.26 1aipA1 VAL 270 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.68 1aipA1 VAL 270 HG23 -0.06 0.01 -0.27 -0.04 0.95 0.59 1aipA1 GLU 271 H 0.00 0.46 0.24 -0.55 8.60 8.76 1aipA1 GLU 271 HA 0.01 0.04 0.66 -0.75 4.29 4.25 1aipA1 GLU 271 HB2 0.02 0.09 -0.41 -0.04 2.09 1.75 1aipA1 GLU 271 HB3 0.04 0.03 -0.11 -0.04 1.99 1.90 1aipA1 GLU 271 HG2 0.04 -0.12 -0.36 -0.04 2.34 1.86 1aipA1 GLU 271 HG3 0.03 -0.07 -0.33 -0.04 2.34 1.93 1aipA1 MET 272 H 0.02 0.38 -0.11 -0.55 8.47 8.21 1aipA1 MET 272 HA -0.07 0.23 1.05 -0.75 4.52 4.97 1aipA1 MET 272 HB2 -0.03 -0.03 -0.08 -0.04 2.15 1.97 1aipA1 MET 272 HB3 0.02 0.06 0.05 -0.04 2.03 2.13 1aipA1 MET 272 HG2 -0.11 -0.00 -0.21 -0.04 2.63 2.27 1aipA1 MET 272 HG3 -0.27 0.29 0.14 -0.04 2.56 2.67 1aipA1 MET 272 HE3 -0.03 0.00 0.08 -0.04 2.10 2.11 1aipA1 HIS 273 H -0.17 0.25 0.13 -0.55 8.41 8.07 1aipA1 HIS 273 HA 0.01 0.03 0.29 -0.75 4.63 4.21 1aipA1 HIS 273 HB2 0.01 0.22 -0.19 -0.04 3.26 3.26 1aipA1 HIS 273 HB3 0.01 0.01 0.18 -0.04 3.20 3.36 1aipA1 HIS 273 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 1aipA1 HIS 273 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 1aipA1 ARG 274 H 0.05 0.01 -0.50 -0.55 8.46 7.46 1aipA1 ARG 274 HA 0.05 -0.05 0.08 -0.75 4.34 3.66 1aipA1 ARG 274 HB2 0.05 -0.00 -0.50 -0.04 1.90 1.40 1aipA1 ARG 274 HB3 0.03 0.05 0.21 -0.04 1.80 2.05 1aipA1 ARG 274 HG2 0.04 -0.02 -0.06 -0.04 1.67 1.59 1aipA1 ARG 274 HG3 0.02 -0.02 -0.10 -0.04 1.67 1.53 1aipA1 ARG 274 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 1aipA1 ARG 274 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1aipA1 LYS 275 H 0.05 0.05 -0.48 -0.55 8.42 7.48 1aipA1 LYS 275 HA 0.03 0.03 0.55 -0.75 4.32 4.18 1aipA1 THR 276 H 0.02 0.10 0.01 -0.55 8.28 7.86 1aipA1 THR 276 HA 0.01 0.08 0.51 -0.75 4.39 4.24 1aipA1 THR 276 HB 0.01 -0.01 -0.01 -0.04 4.32 4.28 1aipA1 THR 276 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 1aipA1 LEU 277 H 0.00 0.52 0.17 -0.55 8.37 8.51 1aipA1 LEU 277 HA 0.01 0.20 0.97 -0.75 4.35 4.77 1aipA1 LEU 277 HB2 0.00 -0.19 -0.18 -0.04 1.64 1.24 1aipA1 LEU 277 HB3 -0.00 0.00 -0.35 -0.04 1.64 1.25 1aipA1 LEU 277 HG 0.02 0.10 -0.02 -0.04 1.64 1.70 1aipA1 LEU 277 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 1aipA1 LEU 277 HD23 0.01 0.03 0.09 -0.04 0.89 0.97 1aipA1 GLN 278 H -0.00 0.18 0.13 -0.55 8.47 8.23 1aipA1 GLN 278 HA -0.01 0.04 0.47 -0.75 4.36 4.11 1aipA1 GLN 278 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 1aipA1 GLN 278 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1aipA1 GLN 278 HG2 -0.00 -0.24 0.20 -0.04 2.40 2.32 1aipA1 GLN 278 HG3 -0.00 0.04 0.07 -0.04 2.39 2.46 1aipA1 GLN 278 HE21 0.00 0.04 0.05 -0.04 6.97 7.03 1aipA1 GLN 278 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1aipA1 GLU 279 H -0.01 0.16 0.03 -0.55 8.60 8.23 1aipA1 GLU 279 HA -0.04 0.27 0.81 -0.75 4.29 4.57 1aipA1 GLU 279 HB2 -0.02 -0.06 -0.20 -0.04 2.09 1.77 1aipA1 GLU 279 HB3 -0.01 0.01 -0.12 -0.04 1.99 1.83 1aipA1 GLU 279 HG2 -0.04 -0.01 -0.16 -0.04 2.34 2.08 1aipA1 GLU 279 HG3 -0.04 -0.03 -0.17 -0.04 2.34 2.06 1aipA1 GLY 280 H -0.05 0.63 0.20 -0.55 8.43 8.67 1aipA1 GLY 280 HA2 0.00 0.13 0.84 -0.51 4.01 4.48 1aipA1 GLY 280 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1aipA1 ILE 281 H 0.02 0.20 0.12 -0.55 8.25 8.05 1aipA1 ILE 281 HA 0.05 0.25 1.08 -0.75 4.18 4.80 1aipA1 ILE 281 HB 0.03 0.00 0.07 -0.04 1.89 1.95 1aipA1 ILE 281 HG12 0.02 -0.10 -0.01 -0.04 1.49 1.35 1aipA1 ILE 281 HG13 0.02 0.25 -0.29 -0.04 1.21 1.15 1aipA1 ILE 281 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.59 1aipA1 ILE 281 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1aipA1 ALA 282 H 0.06 0.37 0.12 -0.55 8.40 8.40 1aipA1 ALA 282 HA 0.05 -0.01 0.01 -0.75 4.34 3.63 1aipA1 ALA 282 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1aipA1 GLY 283 H 0.02 0.85 0.20 -0.55 8.43 8.96 1aipA1 GLY 283 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 1aipA1 GLY 283 HA3 0.01 0.06 0.55 -0.51 4.01 4.12 1aipA1 ASP 284 H 0.03 0.25 -0.04 -0.55 8.40 8.10 1aipA1 ASP 284 HA 0.01 0.13 0.81 -0.75 4.63 4.83 1aipA1 ASP 284 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 1aipA1 ASP 284 HB3 0.00 -0.06 -0.09 -0.04 2.70 2.51 1aipA1 ASN 285 H -0.04 0.18 0.16 -0.55 8.53 8.28 1aipA1 ASN 285 HA -0.01 0.18 0.77 -0.75 4.76 4.94 1aipA1 ASN 285 HB2 -0.09 -0.01 0.22 -0.04 2.88 2.96 1aipA1 ASN 285 HB3 -0.10 -0.04 0.10 -0.04 2.79 2.71 1aipA1 ASN 285 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1aipA1 ASN 285 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1aipA1 VAL 286 H 0.00 0.61 0.28 -0.55 8.24 8.59 1aipA1 VAL 286 HA -0.04 0.20 1.19 -0.75 4.13 4.73 1aipA1 VAL 286 HB -0.00 -0.12 0.07 -0.04 2.12 2.02 1aipA1 VAL 286 HG13 -0.00 -0.00 -0.39 -0.04 0.97 0.54 1aipA1 VAL 286 HG23 0.04 0.04 -0.22 -0.04 0.95 0.77 1aipA1 GLY 287 H 0.01 0.29 0.30 -0.55 8.43 8.48 1aipA1 GLY 287 HA2 0.03 0.26 0.75 -0.51 4.01 4.54 1aipA1 GLY 287 HA3 0.06 -0.05 0.23 -0.51 4.01 3.75 1aipA1 VAL 288 H -0.03 0.50 0.24 -0.55 8.24 8.39 1aipA1 VAL 288 HA -0.02 0.26 1.01 -0.75 4.13 4.62 1aipA1 VAL 288 HB -0.01 0.01 -0.02 -0.04 2.12 2.06 1aipA1 VAL 288 HG13 -0.03 0.04 -0.09 -0.04 0.97 0.84 1aipA1 VAL 288 HG23 0.00 -0.01 -0.31 -0.04 0.95 0.59 1aipA1 LEU 289 H -0.04 0.36 0.24 -0.55 8.37 8.39 1aipA1 LEU 289 HA -0.09 0.38 1.08 -0.75 4.35 4.98 1aipA1 LEU 289 HB2 -0.04 0.07 -0.14 -0.04 1.64 1.48 1aipA1 LEU 289 HB3 -0.06 -0.03 -0.24 -0.04 1.64 1.26 1aipA1 LEU 289 HG -0.03 -0.15 -0.09 -0.04 1.64 1.33 1aipA1 LEU 289 HD13 -0.01 0.04 -0.24 -0.04 0.93 0.67 1aipA1 LEU 289 HD23 -0.01 -0.04 -0.23 -0.04 0.89 0.56 1aipA1 LEU 290 H -0.05 0.36 0.22 -0.55 8.37 8.35 1aipA1 LEU 290 HA -0.03 0.29 1.02 -0.75 4.35 4.88 1aipA1 LEU 290 HB2 -0.03 -0.02 -0.20 -0.04 1.64 1.36 1aipA1 LEU 290 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1aipA1 LEU 290 HG -0.02 0.03 -0.27 -0.04 1.64 1.35 1aipA1 LEU 290 HD13 -0.02 -0.02 -0.72 -0.04 0.93 0.13 1aipA1 LEU 290 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 1aipA1 ARG 291 H -0.02 0.25 0.25 -0.55 8.46 8.39 1aipA1 ARG 291 HA -0.02 0.12 0.90 -0.75 4.34 4.59 1aipA1 ARG 291 HB2 -0.01 -0.07 0.22 -0.04 1.90 1.99 1aipA1 ARG 291 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 1aipA1 ARG 291 HG2 -0.01 0.02 0.01 -0.04 1.67 1.64 1aipA1 ARG 291 HG3 -0.02 0.00 -0.14 -0.04 1.67 1.47 1aipA1 ARG 291 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 1aipA1 ARG 291 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.07 1aipA1 GLY 292 H -0.01 0.15 0.20 -0.55 8.43 8.21 1aipA1 GLY 292 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1aipA1 GLY 292 HA3 -0.01 0.13 0.52 -0.51 4.01 4.14 1aipA1 VAL 293 H -0.02 0.15 -0.10 -0.55 8.24 7.72 1aipA1 VAL 293 HA -0.02 0.21 0.89 -0.75 4.13 4.46 1aipA1 VAL 293 HB -0.03 0.08 -0.21 -0.04 2.12 1.93 1aipA1 VAL 293 HG13 -0.02 0.04 -0.35 -0.04 0.97 0.61 1aipA1 VAL 293 HG23 -0.03 -0.06 -0.22 -0.04 0.95 0.60 1aipA1 SER 294 H -0.02 0.19 0.06 -0.55 8.46 8.15 1aipA1 SER 294 HA -0.01 0.09 0.51 -0.75 4.49 4.32 1aipA1 SER 294 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1aipA1 SER 294 HB3 -0.01 0.10 0.08 -0.04 3.93 4.07 1aipA1 ARG 295 H -0.01 0.14 0.15 -0.55 8.46 8.19 1aipA1 ARG 295 HA -0.03 0.12 0.33 -0.75 4.34 4.00 1aipA1 ARG 295 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.91 1aipA1 ARG 295 HB3 0.00 -0.00 0.06 -0.04 1.80 1.82 1aipA1 ARG 295 HG2 -0.00 0.06 0.03 -0.04 1.67 1.71 1aipA1 ARG 295 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 1aipA1 ARG 295 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.09 1aipA1 ARG 295 HD3 0.01 0.07 -0.43 -0.04 3.22 2.82 1aipA1 GLU 296 H -0.01 -0.06 -0.39 -0.55 8.60 7.60 1aipA1 GLU 296 HA -0.01 0.24 0.62 -0.75 4.29 4.39 1aipA1 GLU 297 H -0.02 0.33 -0.38 -0.55 8.60 7.98 1aipA1 GLU 297 HA -0.02 0.14 0.55 -0.75 4.29 4.21 1aipA1 GLU 297 HB2 -0.02 0.05 0.07 -0.04 2.09 2.15 1aipA1 GLU 297 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 1aipA1 GLU 297 HG2 -0.01 0.09 0.04 -0.04 2.34 2.41 1aipA1 GLU 297 HG3 -0.01 -0.08 -0.06 -0.04 2.34 2.14 1aipA1 VAL 298 H -0.02 0.27 -0.60 -0.55 8.24 7.34 1aipA1 VAL 298 HA -0.02 0.14 0.55 -0.75 4.13 4.04 1aipA1 VAL 298 HB -0.04 -0.04 -0.23 -0.04 2.12 1.78 1aipA1 VAL 298 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.60 1aipA1 VAL 298 HG23 -0.03 -0.01 -0.36 -0.04 0.95 0.51 1aipA1 GLU 299 H -0.02 0.27 0.05 -0.55 8.60 8.37 1aipA1 GLU 299 HA -0.01 0.02 0.27 -0.75 4.29 3.83 1aipA1 GLU 299 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 1aipA1 GLU 299 HB3 -0.00 0.07 0.13 -0.04 1.99 2.15 1aipA1 GLU 299 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.09 1aipA1 GLU 299 HG3 -0.01 -0.20 -0.83 -0.04 2.34 1.26 1aipA1 ARG 300 H 0.01 0.07 0.02 -0.55 8.46 8.01 1aipA1 ARG 300 HA 0.01 0.10 0.05 -0.75 4.34 3.74 1aipA1 ARG 300 HB2 0.02 0.66 0.24 -0.04 1.90 2.78 1aipA1 ARG 300 HB3 0.01 -0.15 0.14 -0.04 1.80 1.75 1aipA1 ARG 300 HG2 0.00 -0.09 -0.28 -0.04 1.67 1.26 1aipA1 ARG 300 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 1aipA1 ARG 300 HD2 0.02 -0.11 0.05 -0.04 3.22 3.14 1aipA1 ARG 300 HD3 0.01 0.04 0.01 -0.04 3.22 3.25 1aipA1 GLY 301 H 0.00 0.60 0.26 -0.55 8.43 8.75 1aipA1 GLY 301 HA2 0.01 -0.13 0.41 -0.51 4.01 3.78 1aipA1 GLY 301 HA3 -0.01 0.10 0.71 -0.51 4.01 4.30 1aipA1 GLN 302 H -0.01 0.41 -0.38 -0.55 8.47 7.94 1aipA1 GLN 302 HA -0.03 0.09 0.53 -0.75 4.36 4.19 1aipA1 GLN 302 HB2 -0.02 0.21 0.09 -0.04 2.15 2.39 1aipA1 GLN 302 HB3 -0.02 -0.06 -0.00 -0.04 2.02 1.89 1aipA1 GLN 302 HG2 -0.03 0.13 -0.15 -0.04 2.40 2.31 1aipA1 GLN 302 HG3 -0.03 -0.04 -0.11 -0.04 2.39 2.17 1aipA1 GLN 302 HE21 -0.02 0.06 0.00 -0.04 6.97 6.96 1aipA1 GLN 302 HE22 -0.03 0.20 0.04 -0.04 7.69 7.86 1aipA1 VAL 303 H -0.04 0.55 0.33 -0.55 8.24 8.53 1aipA1 VAL 303 HA -0.03 0.09 0.85 -0.75 4.13 4.28 1aipA1 VAL 303 HB -0.04 0.06 -0.21 -0.04 2.12 1.89 1aipA1 VAL 303 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.71 1aipA1 VAL 303 HG23 -0.08 -0.04 -0.20 -0.04 0.95 0.59 1aipA1 LEU 304 H -0.05 0.58 0.29 -0.55 8.37 8.64 1aipA1 LEU 304 HA 0.00 0.37 1.22 -0.75 4.35 5.19 1aipA1 LEU 304 HB2 0.11 0.01 -0.01 -0.04 1.64 1.70 1aipA1 LEU 304 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 1aipA1 LEU 304 HG 0.26 -0.03 -0.16 -0.04 1.64 1.67 1aipA1 LEU 304 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.72 1aipA1 LEU 304 HD23 0.02 -0.07 0.07 -0.04 0.89 0.86 1aipA1 ALA 305 H 0.03 0.36 0.24 -0.55 8.40 8.49 1aipA1 ALA 305 HA -0.02 0.04 0.33 -0.75 4.34 3.93 1aipA1 ALA 305 HB3 -0.15 0.11 -0.05 -0.04 1.41 1.28 1aipA1 LYS 306 H 0.18 0.29 0.07 -0.55 8.42 8.40 1aipA1 LYS 306 HA 0.13 0.10 0.46 -0.75 4.32 4.25 1aipA1 LYS 306 HB2 0.14 -0.13 0.25 -0.04 1.87 2.09 1aipA1 LYS 306 HB3 0.07 0.04 0.16 -0.04 1.79 2.01 1aipA1 LYS 306 HG2 0.04 0.09 -0.10 -0.04 1.46 1.45 1aipA1 LYS 306 HG3 0.05 0.04 0.08 -0.04 1.46 1.59 1aipA1 LYS 306 HD2 0.05 -0.03 0.10 -0.04 1.69 1.77 1aipA1 LYS 306 HD3 0.06 -0.06 0.12 -0.04 1.68 1.75 1aipA1 LYS 306 HE2 0.03 -0.03 0.04 -0.04 2.99 2.98 1aipA1 LYS 306 HE3 0.03 0.01 0.04 -0.04 2.99 3.02 1aipA1 PRO 307 HA 0.02 -0.01 0.46 -0.51 4.44 4.41 1aipA1 PRO 307 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1aipA1 PRO 307 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1aipA1 PRO 307 HG2 0.02 0.01 -0.05 -0.04 2.03 1.96 1aipA1 PRO 307 HG3 0.02 -0.02 -0.17 -0.04 2.03 1.81 1aipA1 PRO 307 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1aipA1 PRO 307 HD3 0.06 0.21 0.26 -0.04 3.65 4.13 1aipA1 GLY 308 H 0.00 0.13 0.15 -0.55 8.43 8.16 1aipA1 GLY 308 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 1aipA1 GLY 308 HA3 0.01 0.09 0.43 -0.51 4.01 4.02 1aipA1 SER 309 H 0.01 0.47 -0.59 -0.55 8.46 7.80 1aipA1 SER 309 HA 0.01 0.03 0.36 -0.75 4.49 4.14 1aipA1 SER 309 HB2 -0.00 -0.03 -0.00 -0.04 3.95 3.88 1aipA1 SER 309 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 1aipA1 ILE 310 H -0.01 0.13 -0.14 -0.55 8.25 7.68 1aipA1 ILE 310 HA 0.01 0.19 0.64 -0.75 4.18 4.26 1aipA1 ILE 310 HB -0.02 0.07 -0.32 -0.04 1.89 1.58 1aipA1 ILE 310 HG12 -0.00 0.03 0.03 -0.04 1.49 1.51 1aipA1 ILE 310 HG13 -0.01 0.07 -0.02 -0.04 1.21 1.21 1aipA1 ILE 310 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.55 1aipA1 ILE 310 HD13 -0.05 -0.06 -0.47 -0.04 0.88 0.27 1aipA1 THR 311 H 0.06 0.30 0.16 -0.55 8.28 8.25 1aipA1 THR 311 HA -0.08 0.17 0.91 -0.75 4.39 4.64 1aipA1 THR 311 HB -0.23 0.12 0.07 -0.04 4.32 4.23 1aipA1 THR 311 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 1aipA1 PRO 312 HA -0.20 0.33 0.48 -0.51 4.44 4.54 1aipA1 PRO 312 HB2 -0.16 0.04 -0.16 -0.04 2.28 1.95 1aipA1 PRO 312 HB3 -0.14 -0.13 -0.16 -0.04 2.02 1.56 1aipA1 PRO 312 HG2 -0.18 0.09 0.03 -0.04 2.03 1.92 1aipA1 PRO 312 HG3 -0.12 -0.01 -0.02 -0.04 2.03 1.84 1aipA1 PRO 312 HD2 -0.24 0.13 0.20 -0.04 3.68 3.74 1aipA1 PRO 312 HD3 -0.13 0.11 0.19 -0.04 3.65 3.77 1aipA1 HIS 313 H -0.12 0.55 0.43 -0.55 8.41 8.72 1aipA1 HIS 313 HA -0.04 0.22 0.70 -0.75 4.63 4.75 1aipA1 HIS 313 HB2 -0.09 0.04 -0.05 -0.04 3.26 3.13 1aipA1 HIS 313 HB3 -0.02 -0.34 0.15 -0.04 3.20 2.95 1aipA1 HIS 313 HD2 -0.09 0.03 -0.11 -0.04 6.97 6.76 1aipA1 HIS 313 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.58 1aipA1 THR 314 H 0.10 -0.13 0.25 -0.55 8.28 7.94 1aipA1 THR 314 HA 0.01 0.28 0.95 -0.75 4.39 4.88 1aipA1 THR 314 HB -0.01 0.04 0.03 -0.04 4.32 4.34 1aipA1 THR 314 HG23 -0.03 0.05 -0.45 -0.04 1.22 0.75 1aipA1 LYS 315 H 0.08 -0.17 0.29 -0.55 8.42 8.07 1aipA1 LYS 315 HA -0.06 0.66 1.30 -0.75 4.32 5.47 1aipA1 PHE 316 H -0.36 0.66 0.42 -0.55 8.34 8.51 1aipA1 PHE 316 HA -0.03 -0.02 0.77 -0.75 4.62 4.57 1aipA1 PHE 316 HB2 -0.04 0.19 0.18 -0.04 3.15 3.44 1aipA1 PHE 316 HB3 -0.08 -0.06 -0.25 -0.04 3.06 2.63 1aipA1 PHE 316 HD2 -0.04 0.08 -0.46 -0.04 7.28 6.82 1aipA1 PHE 316 HE2 -0.13 0.01 -0.33 -0.04 7.38 6.89 1aipA1 PHE 316 HZ -0.34 -0.01 -0.29 -0.04 7.32 6.64 1aipA1 GLU 317 H 0.22 0.85 0.42 -0.55 8.60 9.55 1aipA1 GLU 317 HA 0.02 0.19 0.86 -0.75 4.29 4.61 1aipA1 GLU 317 HB2 0.06 -0.02 -0.03 -0.04 2.09 2.06 1aipA1 GLU 317 HB3 0.09 -0.06 -0.04 -0.04 1.99 1.94 1aipA1 GLU 317 HG2 0.06 0.02 -0.11 -0.04 2.34 2.26 1aipA1 GLU 317 HG3 0.05 -0.02 -0.16 -0.04 2.34 2.17 1aipA1 ALA 318 H 0.05 0.47 0.27 -0.55 8.40 8.63 1aipA1 ALA 318 HA 0.19 -0.03 0.82 -0.75 4.34 4.56 1aipA1 ALA 318 HB3 0.49 0.04 -0.26 -0.04 1.41 1.64 1aipA1 SER 319 H 0.08 0.54 0.28 -0.55 8.46 8.82 1aipA1 SER 319 HA -0.05 0.23 1.02 -0.75 4.49 4.93 1aipA1 SER 319 HB2 0.02 -0.02 0.05 -0.04 3.95 3.97 1aipA1 SER 319 HB3 0.02 0.05 0.18 -0.04 3.93 4.13 1aipA1 VAL 320 H -0.11 0.70 0.35 -0.55 8.24 8.63 1aipA1 VAL 320 HA -0.06 0.30 1.13 -0.75 4.13 4.75 1aipA1 VAL 320 HB -0.08 -0.09 -0.20 -0.04 2.12 1.72 1aipA1 VAL 320 HG13 0.08 -0.00 -0.31 -0.04 0.97 0.69 1aipA1 VAL 320 HG23 -0.24 0.03 -0.45 -0.04 0.95 0.25 1aipA1 TYR 321 H 0.05 0.51 0.25 -0.55 8.29 8.55 1aipA1 TYR 321 HA 0.00 0.32 0.96 -0.75 4.56 5.10 1aipA1 TYR 321 HB2 -0.04 -0.01 0.01 -0.04 3.06 2.98 1aipA1 TYR 321 HB3 -0.06 0.08 0.16 -0.04 2.98 3.12 1aipA1 TYR 321 HD2 -0.03 0.01 -0.10 -0.04 7.15 6.98 1aipA1 TYR 321 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1aipA1 VAL 322 H -0.37 0.52 0.08 -0.55 8.24 7.92 1aipA1 VAL 322 HA -0.15 0.09 0.85 -0.75 4.13 4.17 1aipA1 VAL 322 HB -0.16 -0.08 0.04 -0.04 2.12 1.88 1aipA1 VAL 322 HG13 0.00 0.06 -0.16 -0.04 0.97 0.83 1aipA1 VAL 322 HG23 0.16 -0.01 -0.22 -0.04 0.95 0.84 1aipA1 LEU 323 H -0.16 0.71 0.35 -0.55 8.37 8.73 1aipA1 LEU 323 HA -0.15 0.01 0.41 -0.75 4.35 3.87 1aipA1 LEU 323 HB2 -0.06 0.10 0.07 -0.04 1.64 1.72 1aipA1 LEU 323 HB3 -0.03 -0.01 -0.13 -0.04 1.64 1.43 1aipA1 LEU 323 HG 0.11 -0.05 -0.05 -0.04 1.64 1.60 1aipA1 LEU 323 HD13 0.01 -0.04 -0.38 -0.04 0.93 0.48 1aipA1 LEU 323 HD23 -0.00 0.11 -0.16 -0.04 0.89 0.80 1aipA1 LYS 324 H 0.00 0.11 0.20 -0.55 8.42 8.18 1aipA1 LYS 324 HA -0.07 0.07 0.33 -0.75 4.32 3.90 1aipA1 LYS 324 HB2 0.00 -0.16 0.04 -0.04 1.87 1.71 1aipA1 LYS 324 HB3 -0.02 0.01 0.08 -0.04 1.79 1.83 1aipA1 LYS 324 HG2 0.02 0.05 0.04 -0.04 1.46 1.54 1aipA1 LYS 324 HG3 0.11 0.03 0.12 -0.04 1.46 1.68 1aipA1 LYS 324 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1aipA1 LYS 324 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1aipA1 LYS 324 HE2 0.08 -0.00 0.03 -0.04 2.99 3.05 1aipA1 LYS 324 HE3 0.04 -0.01 0.02 -0.04 2.99 2.99 1aipA1 LYS 325 H -0.08 0.14 0.12 -0.55 8.42 8.05 1aipA1 LYS 325 HA -0.19 0.45 0.21 -0.75 4.32 4.03 1aipA1 LYS 325 HB2 -0.14 0.10 0.19 -0.04 1.87 1.99 1aipA1 LYS 325 HB3 -0.10 -0.15 0.10 -0.04 1.79 1.61 1aipA1 LYS 325 HG2 -0.21 -0.07 -0.12 -0.04 1.46 1.02 1aipA1 LYS 325 HG3 -0.62 0.14 -0.01 -0.04 1.46 0.94 1aipA1 LYS 325 HD2 -0.40 -0.07 0.08 -0.04 1.69 1.26 1aipA1 LYS 325 HD3 -0.12 0.13 0.19 -0.04 1.68 1.84 1aipA1 LYS 325 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.91 1aipA1 LYS 325 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1aipA1 GLU 326 H -0.05 0.02 -0.19 -0.55 8.60 7.83 1aipA1 GLU 326 HA -0.04 0.12 0.41 -0.75 4.29 4.03 1aipA1 GLU 327 H -0.02 0.04 -0.32 -0.55 8.60 7.75 1aipA1 GLU 327 HA -0.00 0.10 0.49 -0.75 4.29 4.12 1aipA1 GLU 327 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1aipA1 GLU 327 HB3 0.03 0.06 0.16 -0.04 1.99 2.19 1aipA1 GLU 327 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1aipA1 GLU 327 HG3 0.03 -0.13 0.03 -0.04 2.34 2.22 1aipA1 GLY 328 H -0.05 0.29 -0.96 -0.55 8.43 7.16 1aipA1 GLY 328 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 1aipA1 GLY 328 HA3 -0.03 0.06 0.64 -0.51 4.01 4.17 1aipA1 GLY 329 H -0.06 0.25 -0.35 -0.55 8.43 7.72 1aipA1 GLY 329 HA2 -0.04 0.06 0.41 -0.51 4.01 3.93 1aipA1 GLY 329 HA3 -0.06 0.15 0.14 -0.51 4.01 3.72 1aipA1 ARG 330 H -0.02 0.06 0.13 -0.55 8.46 8.08 1aipA1 ARG 330 HA 0.05 0.04 0.36 -0.75 4.34 4.04 1aipA1 ARG 330 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 1aipA1 ARG 330 HB3 0.03 -0.11 0.13 -0.04 1.80 1.81 1aipA1 ARG 330 HG2 0.04 -0.01 0.04 -0.04 1.67 1.69 1aipA1 ARG 330 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 1aipA1 ARG 330 HD2 -0.08 -0.06 -0.10 -0.04 3.22 2.94 1aipA1 ARG 330 HD3 0.08 0.16 -0.08 -0.04 3.22 3.33 1aipA1 HIS 331 H 0.17 0.01 0.22 -0.55 8.41 8.26 1aipA1 HIS 331 HA -0.01 0.16 0.81 -0.75 4.63 4.84 1aipA1 HIS 331 HB2 -0.00 -0.06 0.14 -0.04 3.26 3.31 1aipA1 HIS 331 HB3 -0.00 -0.03 0.05 -0.04 3.20 3.18 1aipA1 HIS 331 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1aipA1 HIS 331 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 1aipA1 THR 332 H 0.07 -0.04 0.14 -0.55 8.28 7.91 1aipA1 THR 332 HA 0.01 0.19 0.85 -0.75 4.39 4.67 1aipA1 THR 332 HB 0.00 -0.03 0.20 -0.04 4.32 4.45 1aipA1 THR 332 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 1aipA1 GLY 333 H -0.08 0.05 0.13 -0.55 8.43 7.99 1aipA1 GLY 333 HA2 -0.15 0.18 0.92 -0.51 4.01 4.44 1aipA1 GLY 333 HA3 -0.29 0.01 0.40 -0.51 4.01 3.61 1aipA1 PHE 334 H -0.87 0.48 0.38 -0.55 8.34 7.78 1aipA1 PHE 334 HA -0.49 0.12 0.63 -0.75 4.62 4.13 1aipA1 PHE 334 HB2 -0.60 -0.02 0.12 -0.04 3.15 2.61 1aipA1 PHE 334 HB3 -0.65 0.09 -0.19 -0.04 3.06 2.27 1aipA1 PHE 334 HD2 -0.29 0.10 -0.26 -0.04 7.28 6.79 1aipA1 PHE 334 HE2 -0.12 -0.00 -0.23 -0.04 7.38 6.99 1aipA1 PHE 334 HZ 0.17 -0.01 -0.22 -0.04 7.32 7.22 1aipA1 PHE 335 H 0.21 0.19 0.16 -0.55 8.34 8.34 1aipA1 PHE 335 HA -0.05 0.17 0.89 -0.75 4.62 4.87 1aipA1 PHE 335 HB2 0.03 0.11 0.06 -0.04 3.15 3.30 1aipA1 PHE 335 HB3 -0.00 0.03 0.23 -0.04 3.06 3.28 1aipA1 PHE 335 HD2 -0.02 0.25 0.10 -0.04 7.28 7.57 1aipA1 PHE 335 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.23 1aipA1 PHE 335 HZ -0.03 -0.02 -0.08 -0.04 7.32 7.15 1aipA1 SER 336 H 0.19 0.18 0.15 -0.55 8.46 8.44 1aipA1 SER 336 HA 0.08 -0.02 0.34 -0.75 4.49 4.14 1aipA1 SER 336 HB2 0.08 0.01 0.15 -0.04 3.95 4.15 1aipA1 SER 336 HB3 0.05 0.10 0.14 -0.04 3.93 4.18 1aipA1 GLY 337 H 0.06 0.84 0.35 -0.55 8.43 9.14 1aipA1 GLY 337 HA2 0.05 0.00 0.37 -0.51 4.01 3.93 1aipA1 GLY 337 HA3 0.09 0.13 0.74 -0.51 4.01 4.46 1aipA1 TYR 338 H 0.24 0.33 -0.20 -0.55 8.29 8.11 1aipA1 TYR 338 HA 0.00 -0.01 0.41 -0.75 4.56 4.21 1aipA1 TYR 338 HB2 0.07 0.11 0.12 -0.04 3.06 3.31 1aipA1 TYR 338 HB3 -0.14 -0.10 0.08 -0.04 2.98 2.78 1aipA1 TYR 338 HD2 -0.52 -0.02 -0.05 -0.04 7.15 6.52 1aipA1 TYR 338 HE2 -0.44 -0.00 -0.12 -0.04 6.85 6.25 1aipA1 ARG 339 H -0.08 0.07 0.14 -0.55 8.46 8.03 1aipA1 ARG 339 HA -0.10 0.51 1.17 -0.75 4.34 5.16 1aipA1 ARG 339 HB2 -0.01 0.09 -0.03 -0.04 1.90 1.92 1aipA1 ARG 339 HB3 -0.03 -0.09 0.23 -0.04 1.80 1.87 1aipA1 ARG 339 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 1aipA1 ARG 339 HG3 0.01 0.08 -0.07 -0.04 1.67 1.64 1aipA1 ARG 339 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1aipA1 ARG 339 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 1aipA1 PRO 340 HA -0.30 0.14 0.79 -0.51 4.44 4.56 1aipA1 PRO 340 HB2 -0.53 0.01 0.12 -0.04 2.28 1.84 1aipA1 PRO 340 HB3 -0.79 -0.03 -0.03 -0.04 2.02 1.13 1aipA1 PRO 340 HG2 -0.99 0.05 -0.20 -0.04 2.03 0.85 1aipA1 PRO 340 HG3 -0.97 -0.03 -0.15 -0.04 2.03 0.84 1aipA1 PRO 340 HD2 0.05 0.34 0.13 -0.04 3.68 4.15 1aipA1 PRO 340 HD3 -0.60 0.07 -0.37 -0.04 3.65 2.71 1aipA1 GLN 341 H -0.22 0.37 0.31 -0.55 8.47 8.39 1aipA1 GLN 341 HA 0.07 0.18 0.73 -0.75 4.36 4.58 1aipA1 GLN 341 HB2 0.12 0.09 0.19 -0.04 2.15 2.51 1aipA1 GLN 341 HB3 0.69 0.00 -0.11 -0.04 2.02 2.57 1aipA1 GLN 341 HG2 0.07 -0.06 -0.03 -0.04 2.40 2.34 1aipA1 GLN 341 HG3 0.12 0.00 -0.10 -0.04 2.39 2.38 1aipA1 GLN 341 HE21 0.02 -0.06 -0.22 -0.04 6.97 6.67 1aipA1 GLN 341 HE22 -0.04 0.02 -0.31 -0.04 7.69 7.31 1aipA1 PHE 342 H 0.30 1.27 0.45 -0.55 8.34 9.81 1aipA1 PHE 342 HA 0.18 0.26 1.00 -0.75 4.62 5.31 1aipA1 PHE 342 HB2 0.19 0.01 0.04 -0.04 3.15 3.34 1aipA1 PHE 342 HB3 -0.01 0.01 -0.15 -0.04 3.06 2.88 1aipA1 PHE 342 HD2 0.06 0.08 -0.16 -0.04 7.28 7.22 1aipA1 PHE 342 HE2 0.12 0.10 -0.19 -0.04 7.38 7.37 1aipA1 PHE 342 HZ -0.04 -0.01 -0.34 -0.04 7.32 6.89 1aipA1 TYR 343 H 0.31 0.66 0.26 -0.55 8.29 8.97 1aipA1 TYR 343 HA 0.07 0.07 0.73 -0.75 4.56 4.68 1aipA1 TYR 343 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.02 1aipA1 TYR 343 HB3 0.01 0.15 -0.11 -0.04 2.98 2.99 1aipA1 TYR 343 HD2 -0.00 -0.00 -0.31 -0.04 7.15 6.80 1aipA1 TYR 343 HE2 -0.02 -0.05 -0.17 -0.04 6.85 6.57 1aipA1 PHE 344 H 0.20 0.14 -0.18 -0.55 8.34 7.95 1aipA1 PHE 344 HA 0.12 0.26 0.94 -0.75 4.62 5.18 1aipA1 PHE 344 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 1aipA1 PHE 344 HB3 -0.01 0.08 0.06 -0.04 3.06 3.15 1aipA1 PHE 344 HD2 -0.00 0.07 -0.19 -0.04 7.28 7.11 1aipA1 PHE 344 HE2 -0.22 0.01 -0.24 -0.04 7.38 6.89 1aipA1 PHE 344 HZ -0.88 -0.04 -0.26 -0.04 7.32 6.09 1aipA1 ARG 345 H 0.12 0.26 -0.05 -0.55 8.46 8.25 1aipA1 ARG 345 HA 0.08 0.07 0.37 -0.75 4.34 4.10 1aipA1 ARG 345 HB2 0.09 0.36 0.51 -0.04 1.90 2.81 1aipA1 ARG 345 HB3 0.05 -0.01 0.18 -0.04 1.80 1.98 1aipA1 ARG 345 HG2 0.04 0.02 0.01 -0.04 1.67 1.70 1aipA1 ARG 345 HG3 0.11 -0.01 -0.16 -0.04 1.67 1.56 1aipA1 ARG 345 HD2 0.07 0.05 -0.12 -0.04 3.22 3.18 1aipA1 ARG 345 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1aipA1 THR 346 H 0.06 0.26 0.30 -0.55 8.28 8.35 1aipA1 THR 346 HA 0.06 0.17 0.79 -0.75 4.39 4.65 1aipA1 THR 346 HB 0.03 -0.02 0.11 -0.04 4.32 4.39 1aipA1 THR 346 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 1aipA1 THR 347 H 0.06 0.19 0.01 -0.55 8.28 7.99 1aipA1 THR 347 HA -0.03 0.16 0.49 -0.75 4.39 4.25 1aipA1 THR 347 HB -0.01 0.04 0.14 -0.04 4.32 4.46 1aipA1 THR 347 HG23 0.06 0.11 0.24 -0.04 1.22 1.59 1aipA1 ASP 348 H -0.14 0.34 0.06 -0.55 8.40 8.11 1aipA1 ASP 348 HA -1.13 0.07 0.43 -0.75 4.63 3.25 1aipA1 ASP 348 HB2 -1.32 0.08 -0.06 -0.04 2.71 1.37 1aipA1 ASP 348 HB3 -0.32 0.00 -0.08 -0.04 2.70 2.25 1aipA1 VAL 349 H -0.03 0.79 0.31 -0.55 8.24 8.77 1aipA1 VAL 349 HA 0.00 0.16 0.91 -0.75 4.13 4.45 1aipA1 VAL 349 HB 0.18 0.07 0.04 -0.04 2.12 2.37 1aipA1 VAL 349 HG13 0.06 0.01 -0.05 -0.04 0.97 0.94 1aipA1 VAL 349 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 1aipA1 THR 350 H 0.06 0.12 0.23 -0.55 8.28 8.14 1aipA1 THR 350 HA 0.21 0.34 0.94 -0.75 4.39 5.13 1aipA1 THR 350 HB 0.04 -0.08 0.16 -0.04 4.32 4.40 1aipA1 THR 350 HG23 0.04 0.05 -0.10 -0.04 1.22 1.17 1aipA1 GLY 351 H 0.38 0.58 0.29 -0.55 8.43 9.14 1aipA1 GLY 351 HA2 -0.01 0.12 0.87 -0.51 4.01 4.48 1aipA1 GLY 351 HA3 -0.21 -0.03 0.18 -0.51 4.01 3.45 1aipA1 VAL 352 H -0.06 0.67 0.37 -0.55 8.24 8.67 1aipA1 VAL 352 HA 0.02 0.47 1.19 -0.75 4.13 5.05 1aipA1 VAL 352 HB -0.00 -0.03 -0.09 -0.04 2.12 1.96 1aipA1 VAL 352 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1aipA1 VAL 352 HG23 -0.03 -0.03 0.07 -0.04 0.95 0.93 1aipA1 VAL 353 H 0.00 0.61 0.20 -0.55 8.24 8.50 1aipA1 VAL 353 HA -0.17 0.23 0.62 -0.75 4.13 4.06 1aipA1 VAL 353 HB -0.01 -0.10 0.06 -0.04 2.12 2.03 1aipA1 VAL 353 HG13 -0.85 -0.02 -0.26 -0.04 0.97 -0.20 1aipA1 VAL 353 HG23 -0.09 0.06 -0.12 -0.04 0.95 0.75 1aipA1 GLN 354 H -0.10 0.63 0.17 -0.55 8.47 8.62 1aipA1 GLN 354 HA 0.00 0.08 0.95 -0.75 4.36 4.64 1aipA1 GLN 354 HB2 -0.02 0.03 -0.13 -0.04 2.15 2.00 1aipA1 GLN 354 HB3 0.01 -0.07 0.16 -0.04 2.02 2.08 1aipA1 GLN 354 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 1aipA1 GLN 354 HG3 0.03 0.01 -0.11 -0.04 2.39 2.27 1aipA1 GLN 354 HE21 0.03 -0.06 0.02 -0.04 6.97 6.92 1aipA1 GLN 354 HE22 0.03 0.05 -0.06 -0.04 7.69 7.67 1aipA1 LEU 355 H 0.03 0.03 0.00 -0.55 8.37 7.88 1aipA1 LEU 355 HA 0.13 0.06 0.49 -0.75 4.35 4.28 1aipA1 LEU 355 HB2 0.06 -0.02 0.09 -0.04 1.64 1.73 1aipA1 LEU 355 HB3 0.06 0.16 -0.06 -0.04 1.64 1.76 1aipA1 LEU 355 HG 0.04 -0.11 -0.19 -0.04 1.64 1.35 1aipA1 LEU 355 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.61 1aipA1 LEU 355 HD23 0.02 0.00 -0.23 -0.04 0.89 0.64 1aipA1 PRO 356 HA 0.05 0.10 0.56 -0.51 4.44 4.65 1aipA1 PRO 356 HB2 0.05 0.08 0.13 -0.04 2.28 2.51 1aipA1 PRO 356 HB3 0.07 -0.03 0.16 -0.04 2.02 2.18 1aipA1 PRO 356 HG2 0.07 -0.02 0.02 -0.04 2.03 2.06 1aipA1 PRO 356 HG3 0.10 0.23 0.22 -0.04 2.03 2.54 1aipA1 PRO 356 HD2 0.13 -0.02 0.24 -0.04 3.68 3.98 1aipA1 PRO 356 HD3 0.20 0.11 0.43 -0.04 3.65 4.35 1aipA1 PRO 357 HA 0.03 0.02 0.44 -0.51 4.44 4.41 1aipA1 PRO 357 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 1aipA1 PRO 357 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1aipA1 PRO 357 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1aipA1 PRO 357 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 1aipA1 PRO 357 HD2 0.04 0.12 0.21 -0.04 3.68 4.00 1aipA1 PRO 357 HD3 0.04 0.13 0.24 -0.04 3.65 4.02 1aipA1 GLY 358 H 0.02 0.13 0.11 -0.55 8.43 8.14 1aipA1 GLY 358 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 1aipA1 GLY 358 HA3 0.02 0.20 0.75 -0.51 4.01 4.47 1aipA1 VAL 359 H 0.03 0.59 -0.43 -0.55 8.24 7.88 1aipA1 VAL 359 HA 0.01 0.08 0.89 -0.75 4.13 4.37 1aipA1 VAL 359 HB 0.06 0.17 0.09 -0.04 2.12 2.40 1aipA1 VAL 359 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1aipA1 VAL 359 HG23 0.04 0.00 -0.08 -0.04 0.95 0.87 1aipA1 GLU 360 H 0.01 0.13 0.14 -0.55 8.60 8.33 1aipA1 GLU 360 HA 0.07 0.24 0.94 -0.75 4.29 4.78 1aipA1 GLU 360 HB2 0.04 0.00 0.06 -0.04 2.09 2.16 1aipA1 GLU 360 HB3 0.09 -0.00 0.01 -0.04 1.99 2.04 1aipA1 GLU 360 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 1aipA1 GLU 360 HG3 0.03 -0.06 -0.34 -0.04 2.34 1.93 1aipA1 MET 361 H -0.05 0.20 0.19 -0.55 8.47 8.27 1aipA1 MET 361 HA -0.37 0.24 0.69 -0.75 4.52 4.32 1aipA1 MET 361 HB2 0.09 0.09 -0.06 -0.04 2.15 2.23 1aipA1 MET 361 HB3 -0.02 -0.08 -0.08 -0.04 2.03 1.81 1aipA1 MET 361 HG2 -0.35 -0.01 -0.47 -0.04 2.63 1.75 1aipA1 MET 361 HG3 -0.81 0.01 -0.06 -0.04 2.56 1.66 1aipA1 MET 361 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.95 1aipA1 VAL 362 H -0.81 0.66 0.33 -0.55 8.24 7.86 1aipA1 VAL 362 HA -0.31 0.20 1.05 -0.75 4.13 4.32 1aipA1 VAL 362 HB -1.76 -0.04 -0.00 -0.04 2.12 0.28 1aipA1 VAL 362 HG13 -0.18 0.03 -0.19 -0.04 0.97 0.59 1aipA1 VAL 362 HG23 -0.29 0.01 -0.25 -0.04 0.95 0.39 1aipA1 MET 363 H -0.20 0.18 0.13 -0.55 8.47 8.03 1aipA1 MET 363 HA -0.19 0.19 0.90 -0.75 4.52 4.67 1aipA1 MET 363 HB2 -0.10 0.03 -0.03 -0.04 2.15 2.01 1aipA1 MET 363 HB3 -0.09 0.08 0.02 -0.04 2.03 1.99 1aipA1 MET 363 HG2 -0.14 -0.00 -0.16 -0.04 2.63 2.29 1aipA1 MET 363 HG3 -0.17 -0.12 -0.31 -0.04 2.56 1.92 1aipA1 MET 363 HE3 -0.04 0.02 -0.03 -0.04 2.10 2.00 1aipA1 PRO 364 HA -0.10 0.08 0.20 -0.51 4.44 4.11 1aipA1 PRO 364 HB2 -0.06 -0.14 0.03 -0.04 2.28 2.06 1aipA1 PRO 364 HB3 -0.08 0.23 0.08 -0.04 2.02 2.21 1aipA1 PRO 364 HG2 -0.05 0.08 -0.22 -0.04 2.03 1.80 1aipA1 PRO 364 HG3 -0.04 0.13 -0.19 -0.04 2.03 1.88 1aipA1 PRO 364 HD2 -0.07 0.04 0.01 -0.04 3.68 3.62 1aipA1 PRO 364 HD3 -0.08 0.19 -0.17 -0.04 3.65 3.55 1aipA1 GLY 365 H -0.25 0.55 -0.17 -0.55 8.43 8.01 1aipA1 GLY 365 HA2 -0.10 0.00 0.40 -0.51 4.01 3.80 1aipA1 GLY 365 HA3 -0.02 0.04 0.61 -0.51 4.01 4.13 1aipA1 ASP 366 H -0.11 0.38 -0.32 -0.55 8.40 7.81 1aipA1 ASP 366 HA 0.01 0.02 0.38 -0.75 4.63 4.28 1aipA1 ASP 366 HB2 -0.07 0.02 0.01 -0.04 2.71 2.63 1aipA1 ASP 366 HB3 -0.02 0.03 -0.10 -0.04 2.70 2.56 1aipA1 ASN 367 H 0.04 0.21 0.22 -0.55 8.53 8.45 1aipA1 ASN 367 HA 0.12 0.34 0.99 -0.75 4.76 5.46 1aipA1 ASN 367 HB2 0.07 -0.11 0.21 -0.04 2.88 3.01 1aipA1 ASN 367 HB3 0.08 0.04 0.05 -0.04 2.79 2.92 1aipA1 ASN 367 HD21 0.06 0.06 0.03 -0.04 7.03 7.14 1aipA1 ASN 367 HD22 0.10 -0.05 0.06 -0.04 7.74 7.80 1aipA1 VAL 368 H 0.02 0.60 0.24 -0.55 8.24 8.55 1aipA1 VAL 368 HA 0.03 0.22 0.91 -0.75 4.13 4.54 1aipA1 VAL 368 HB 0.10 -0.02 -0.20 -0.04 2.12 1.95 1aipA1 VAL 368 HG13 0.13 -0.05 0.00 -0.04 0.97 1.02 1aipA1 VAL 368 HG23 0.05 0.02 -0.42 -0.04 0.95 0.56 1aipA1 THR 369 H 0.04 0.25 0.12 -0.55 8.28 8.15 1aipA1 THR 369 HA -0.14 0.43 1.07 -0.75 4.39 4.99 1aipA1 THR 369 HB 0.03 -0.04 0.13 -0.04 4.32 4.41 1aipA1 THR 369 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1aipA1 PHE 370 H -0.37 0.47 0.26 -0.55 8.34 8.14 1aipA1 PHE 370 HA 0.04 0.19 0.83 -0.75 4.62 4.93 1aipA1 PHE 370 HB2 0.07 0.12 -0.08 -0.04 3.15 3.22 1aipA1 PHE 370 HB3 0.08 -0.02 -0.13 -0.04 3.06 2.96 1aipA1 PHE 370 HD2 0.09 0.05 -0.52 -0.04 7.28 6.86 1aipA1 PHE 370 HE2 0.30 -0.01 -0.29 -0.04 7.38 7.34 1aipA1 PHE 370 HZ 0.32 -0.01 -0.27 -0.04 7.32 7.31 1aipA1 THR 371 H 0.19 0.39 0.26 -0.55 8.28 8.57 1aipA1 THR 371 HA -0.02 0.22 0.96 -0.75 4.39 4.79 1aipA1 THR 371 HB -0.05 -0.00 0.03 -0.04 4.32 4.26 1aipA1 THR 371 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1aipA1 VAL 372 H -0.46 0.68 0.42 -0.55 8.24 8.34 1aipA1 VAL 372 HA -0.21 0.29 0.89 -0.75 4.13 4.35 1aipA1 VAL 372 HB -1.42 -0.02 -0.11 -0.04 2.12 0.52 1aipA1 VAL 372 HG13 -0.67 0.00 -0.38 -0.04 0.97 -0.13 1aipA1 VAL 372 HG23 0.20 -0.02 -0.48 -0.04 0.95 0.61 1aipA1 GLU 373 H -0.19 0.49 0.27 -0.55 8.60 8.63 1aipA1 GLU 373 HA -0.11 0.38 1.11 -0.75 4.29 4.91 1aipA1 GLU 373 HB2 -0.07 -0.06 -0.05 -0.04 2.09 1.87 1aipA1 GLU 373 HB3 -0.06 -0.04 0.12 -0.04 1.99 1.97 1aipA1 GLU 373 HG2 -0.04 0.20 -0.13 -0.04 2.34 2.33 1aipA1 GLU 373 HG3 -0.03 -0.09 -0.06 -0.04 2.34 2.11 1aipA1 LEU 374 H -0.05 0.47 0.28 -0.55 8.37 8.53 1aipA1 LEU 374 HA -0.06 0.17 1.17 -0.75 4.35 4.87 1aipA1 LEU 374 HB2 -0.03 0.13 0.04 -0.04 1.64 1.74 1aipA1 LEU 374 HB3 -0.02 0.01 0.08 -0.04 1.64 1.68 1aipA1 LEU 374 HG -0.06 -0.04 -0.19 -0.04 1.64 1.31 1aipA1 LEU 374 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1aipA1 LEU 374 HD23 -0.14 -0.02 -0.29 -0.04 0.89 0.40 1aipA1 ILE 375 H 0.00 0.56 0.34 -0.55 8.25 8.61 1aipA1 ILE 375 HA -0.01 0.06 0.47 -0.75 4.18 3.95 1aipA1 ILE 375 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 1aipA1 ILE 375 HG12 0.02 0.31 0.35 -0.04 1.49 2.13 1aipA1 ILE 375 HG13 0.00 -0.01 0.15 -0.04 1.21 1.31 1aipA1 ILE 375 HG23 0.01 0.01 0.00 -0.04 0.93 0.91 1aipA1 ILE 375 HD13 0.01 -0.03 0.10 -0.04 0.88 0.91 1aipA1 LYS 376 H -0.01 0.08 0.03 -0.55 8.42 7.97 1aipA1 LYS 376 HA -0.03 0.25 0.92 -0.75 4.32 4.71 1aipA1 LYS 376 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.80 1aipA1 LYS 376 HB3 -0.03 0.13 0.13 -0.04 1.79 1.98 1aipA1 LYS 376 HG2 -0.01 0.08 -0.26 -0.04 1.46 1.23 1aipA1 LYS 376 HG3 -0.01 -0.12 -0.03 -0.04 1.46 1.26 1aipA1 LYS 376 HD2 -0.02 0.05 0.04 -0.04 1.69 1.72 1aipA1 LYS 376 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1aipA1 LYS 376 HE2 -0.01 0.00 0.01 -0.04 2.99 2.94 1aipA1 LYS 376 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1aipA1 PRO 377 HA -0.07 0.21 0.35 -0.51 4.44 4.42 1aipA1 PRO 377 HB2 -0.09 -0.05 -0.16 -0.04 2.28 1.94 1aipA1 PRO 377 HB3 -0.09 0.01 -0.15 -0.04 2.02 1.75 1aipA1 PRO 377 HG2 -0.05 0.17 -0.10 -0.04 2.03 2.01 1aipA1 PRO 377 HG3 -0.05 0.02 -0.05 -0.04 2.03 1.91 1aipA1 PRO 377 HD2 -0.04 0.18 0.16 -0.04 3.68 3.93 1aipA1 PRO 377 HD3 -0.03 0.15 0.21 -0.04 3.65 3.93 1aipA1 VAL 378 H -0.13 0.51 0.40 -0.55 8.24 8.47 1aipA1 VAL 378 HA -0.13 0.06 0.86 -0.75 4.13 4.16 1aipA1 VAL 378 HB -0.40 0.01 -0.06 -0.04 2.12 1.63 1aipA1 VAL 378 HG13 -0.35 0.05 -0.11 -0.04 0.97 0.51 1aipA1 VAL 378 HG23 -0.13 0.04 -0.27 -0.04 0.95 0.55 1aipA1 ALA 379 H -0.13 0.21 0.03 -0.55 8.40 7.96 1aipA1 ALA 379 HA -0.10 0.13 0.24 -0.75 4.34 3.85 1aipA1 ALA 379 HB3 -0.08 0.02 -0.07 -0.04 1.41 1.23 1aipA1 LEU 380 H -0.00 0.47 0.41 -0.55 8.37 8.70 1aipA1 LEU 380 HA -0.20 0.20 0.92 -0.75 4.35 4.52 1aipA1 LEU 380 HB2 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1aipA1 LEU 380 HB3 -0.28 -0.05 -0.09 -0.04 1.64 1.18 1aipA1 LEU 380 HG -0.36 0.06 -0.49 -0.04 1.64 0.81 1aipA1 LEU 380 HD13 -0.42 -0.04 -0.26 -0.04 0.93 0.17 1aipA1 LEU 380 HD23 -0.99 0.06 -0.18 -0.04 0.89 -0.26 1aipA1 GLU 381 H -0.10 0.28 0.11 -0.55 8.60 8.35 1aipA1 GLU 381 HA -0.05 0.05 0.60 -0.75 4.29 4.14 1aipA1 GLU 381 HB2 -0.02 0.09 0.04 -0.04 2.09 2.16 1aipA1 GLU 381 HB3 -0.02 0.07 -0.19 -0.04 1.99 1.81 1aipA1 GLU 381 HG2 -0.03 -0.09 -0.11 -0.04 2.34 2.07 1aipA1 GLU 381 HG3 -0.01 0.05 -0.16 -0.04 2.34 2.18 1aipA1 GLU 382 H -0.03 0.11 0.08 -0.55 8.60 8.22 1aipA1 GLU 382 HA 0.01 -0.02 0.17 -0.75 4.29 3.69 1aipA1 GLU 382 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1aipA1 GLU 382 HB3 0.00 0.12 -0.06 -0.04 1.99 2.02 1aipA1 GLU 382 HG2 0.02 0.17 -0.05 -0.04 2.34 2.43 1aipA1 GLU 382 HG3 0.01 -0.23 -0.42 -0.04 2.34 1.66 1aipA1 GLY 383 H 0.04 0.81 0.29 -0.55 8.43 9.03 1aipA1 GLY 383 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 1aipA1 GLY 383 HA3 0.02 0.14 0.60 -0.51 4.01 4.26 1aipA1 LEU 384 H 0.04 0.53 -0.37 -0.55 8.37 8.02 1aipA1 LEU 384 HA 0.07 0.02 0.46 -0.75 4.35 4.15 1aipA1 LEU 384 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 1aipA1 LEU 384 HB3 0.05 -0.07 0.21 -0.04 1.64 1.79 1aipA1 LEU 384 HG 0.37 -0.01 -0.24 -0.04 1.64 1.72 1aipA1 LEU 384 HD13 0.16 -0.02 0.04 -0.04 0.93 1.06 1aipA1 LEU 384 HD23 0.01 -0.05 0.02 -0.04 0.89 0.82 1aipA1 ARG 385 H 0.08 0.10 0.32 -0.55 8.46 8.42 1aipA1 ARG 385 HA 0.04 0.10 0.82 -0.75 4.34 4.56 1aipA1 ARG 385 HB2 0.01 0.02 0.27 -0.04 1.90 2.16 1aipA1 ARG 385 HB3 0.00 -0.07 0.08 -0.04 1.80 1.77 1aipA1 ARG 385 HG2 -0.13 0.08 0.25 -0.04 1.67 1.82 1aipA1 ARG 385 HG3 -0.06 0.00 0.15 -0.04 1.67 1.72 1aipA1 ARG 385 HD2 -0.04 -0.11 0.08 -0.04 3.22 3.10 1aipA1 ARG 385 HD3 -0.08 -0.01 0.13 -0.04 3.22 3.21 1aipA1 PHE 386 H -0.33 0.71 0.46 -0.55 8.34 8.63 1aipA1 PHE 386 HA -0.15 0.11 0.59 -0.75 4.62 4.42 1aipA1 PHE 386 HB2 -0.71 0.02 0.14 -0.04 3.15 2.56 1aipA1 PHE 386 HB3 -0.65 0.10 -0.19 -0.04 3.06 2.28 1aipA1 PHE 386 HD2 0.00 0.12 -0.35 -0.04 7.28 7.02 1aipA1 PHE 386 HE2 0.26 -0.05 -0.50 -0.04 7.38 7.05 1aipA1 PHE 386 HZ 0.29 -0.03 -0.39 -0.04 7.32 7.15 1aipA1 ALA 387 H 0.14 0.38 0.33 -0.55 8.40 8.70 1aipA1 ALA 387 HA -0.11 0.11 0.96 -0.75 4.34 4.54 1aipA1 ALA 387 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 1aipA1 ILE 388 H -0.06 0.57 0.21 -0.55 8.25 8.42 1aipA1 ILE 388 HA -0.14 0.42 1.16 -0.75 4.18 4.86 1aipA1 ILE 388 HB -0.05 -0.15 -0.04 -0.04 1.89 1.61 1aipA1 ILE 388 HG12 -0.01 0.07 -0.25 -0.04 1.49 1.26 1aipA1 ILE 388 HG13 0.26 -0.09 -0.68 -0.04 1.21 0.65 1aipA1 ILE 388 HG23 -0.39 0.03 -0.11 -0.04 0.93 0.41 1aipA1 ILE 388 HD13 0.28 -0.03 -0.31 -0.04 0.88 0.78 1aipA1 ARG 389 H -0.20 0.49 0.29 -0.55 8.46 8.49 1aipA1 ARG 389 HA -0.12 0.12 0.74 -0.75 4.34 4.32 1aipA1 ARG 389 HB2 -0.16 0.04 -0.74 -0.04 1.90 1.00 1aipA1 ARG 389 HB3 -0.29 0.09 -0.58 -0.04 1.80 0.98 1aipA1 ARG 389 HG2 -0.45 0.04 -0.18 -0.04 1.67 1.05 1aipA1 ARG 389 HG3 -0.11 -0.19 -0.28 -0.04 1.67 1.05 1aipA1 ARG 389 HD2 -0.70 -0.01 -0.15 -0.04 3.22 2.33 1aipA1 ARG 389 HD3 -0.28 -0.06 -0.28 -0.04 3.22 2.55 1aipA1 GLU 390 H -0.06 0.74 0.06 -0.55 8.60 8.80 1aipA1 GLU 390 HA -0.04 0.10 0.85 -0.75 4.29 4.44 1aipA1 GLU 390 HB2 0.01 0.10 0.19 -0.04 2.09 2.35 1aipA1 GLU 390 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1aipA1 GLU 390 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 1aipA1 GLU 390 HG3 0.04 -0.03 -0.13 -0.04 2.34 2.19 1aipA1 GLY 391 H -0.01 0.16 -0.08 -0.55 8.43 7.97 1aipA1 GLY 391 HA2 0.02 0.03 0.34 -0.51 4.01 3.88 1aipA1 GLY 391 HA3 0.00 0.15 0.53 -0.51 4.01 4.18 1aipA1 GLY 392 H 0.00 0.09 -0.08 -0.55 8.43 7.90 1aipA1 GLY 392 HA2 -0.06 0.03 0.25 -0.51 4.01 3.72 1aipA1 GLY 392 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 1aipA1 ARG 393 H -0.04 0.44 -1.35 -0.55 8.46 6.97 1aipA1 ARG 393 HA -0.04 0.08 0.56 -0.75 4.34 4.17 1aipA1 ARG 393 HB2 -0.01 0.07 0.10 -0.04 1.90 2.02 1aipA1 ARG 393 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.78 1aipA1 ARG 393 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.63 1aipA1 ARG 393 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 1aipA1 ARG 393 HD2 -0.02 0.03 -0.42 -0.04 3.22 2.77 1aipA1 ARG 393 HD3 0.01 0.32 0.01 -0.04 3.22 3.52 1aipA1 THR 394 H -0.07 0.19 0.19 -0.55 8.28 8.04 1aipA1 THR 394 HA -0.13 0.10 0.54 -0.75 4.39 4.15 1aipA1 THR 394 HB -0.06 0.01 0.14 -0.04 4.32 4.37 1aipA1 THR 394 HG23 -0.08 -0.02 0.03 -0.04 1.22 1.11 1aipA1 VAL 395 H -0.08 0.47 0.44 -0.55 8.24 8.52 1aipA1 VAL 395 HA -0.04 0.22 0.93 -0.75 4.13 4.49 1aipA1 VAL 395 HB -0.00 -0.14 0.09 -0.04 2.12 2.03 1aipA1 VAL 395 HG13 -0.02 0.10 -0.13 -0.04 0.97 0.89 1aipA1 VAL 395 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.65 1aipA1 GLY 396 H -0.05 0.36 0.33 -0.55 8.43 8.52 1aipA1 GLY 396 HA2 -0.05 0.15 0.83 -0.51 4.01 4.43 1aipA1 GLY 396 HA3 0.01 -0.03 0.31 -0.51 4.01 3.80 1aipA1 ALA 397 H -0.01 0.43 0.26 -0.55 8.40 8.54 1aipA1 ALA 397 HA -0.20 0.01 0.73 -0.75 4.34 4.12 1aipA1 ALA 397 HB3 -0.06 0.06 0.04 -0.04 1.41 1.41 1aipA1 GLY 398 H -0.97 0.35 0.12 -0.55 8.43 7.38 1aipA1 GLY 398 HA2 -0.24 0.19 0.84 -0.51 4.01 4.29 1aipA1 GLY 398 HA3 -0.42 -0.06 0.30 -0.51 4.01 3.32 1aipA1 VAL 399 H -0.05 0.54 0.31 -0.55 8.24 8.49 1aipA1 VAL 399 HA 0.11 0.22 0.82 -0.75 4.13 4.53 1aipA1 VAL 399 HB 0.05 0.15 -0.16 -0.04 2.12 2.12 1aipA1 VAL 399 HG13 -0.07 0.02 -0.14 -0.04 0.97 0.74 1aipA1 VAL 399 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.75 1aipA1 VAL 400 H 0.25 0.72 0.08 -0.55 8.24 8.74 1aipA1 VAL 400 HA 0.30 0.04 0.56 -0.75 4.13 4.27 1aipA1 VAL 400 HB 0.03 0.01 0.08 -0.04 2.12 2.20 1aipA1 VAL 400 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.65 1aipA1 VAL 400 HG23 -0.12 0.10 -0.03 -0.04 0.95 0.86 1aipA1 THR 401 H 0.19 0.47 0.40 -0.55 8.28 8.79 1aipA1 THR 401 HA 0.06 0.23 0.94 -0.75 4.39 4.86 1aipA1 THR 401 HB 0.05 0.08 0.04 -0.04 4.32 4.46 1aipA1 THR 401 HG23 0.08 0.02 -0.04 -0.04 1.22 1.23 1aipA1 LYS 402 H 0.13 0.34 0.19 -0.55 8.42 8.53 1aipA1 LYS 402 HA 0.02 0.14 0.57 -0.75 4.32 4.30 1aipA1 LYS 402 HB2 0.04 0.14 -0.33 -0.04 1.87 1.68 1aipA1 LYS 402 HB3 0.06 -0.15 -0.05 -0.04 1.79 1.61 1aipA1 LYS 402 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 1aipA1 LYS 402 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1aipA1 LYS 402 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1aipA1 LYS 402 HD3 0.02 0.09 -0.01 -0.04 1.68 1.73 1aipA1 LYS 402 HE2 0.03 -0.08 -0.10 -0.04 2.99 2.80 1aipA1 LYS 402 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1aipA1 ILE 403 H -0.03 0.24 0.13 -0.55 8.25 8.04 1aipA1 ILE 403 HA -0.01 0.07 0.80 -0.75 4.18 4.28 1aipA1 ILE 403 HB -0.18 0.05 0.09 -0.04 1.89 1.81 1aipA1 ILE 403 HG12 -0.11 -0.05 -0.08 -0.04 1.49 1.21 1aipA1 ILE 403 HG13 -0.27 0.13 -0.11 -0.04 1.21 0.92 1aipA1 ILE 403 HG23 -0.67 0.01 -0.18 -0.04 0.93 0.04 1aipA1 ILE 403 HD13 -0.15 -0.01 -0.31 -0.04 0.88 0.37 1aipA1 LEU 404 H 0.02 0.41 0.37 -0.55 8.37 8.62 1aipA1 LEU 404 HA -0.01 0.23 0.89 -0.75 4.35 4.71 1aipA1 LEU 404 HB2 0.01 -0.06 -0.10 -0.04 1.64 1.45 1aipA1 LEU 404 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1aipA1 LEU 404 HG 0.04 -0.06 -0.21 -0.04 1.64 1.37 1aipA1 LEU 404 HD13 -0.01 -0.00 -0.22 -0.04 0.93 0.65 1aipA1 LEU 404 HD23 0.02 0.04 -0.27 -0.04 0.89 0.63 1aipA1 GLU 405 H 0.03 0.31 0.23 -0.55 8.60 8.63 1aipA1 GLU 405 HA 0.06 0.30 0.68 -0.75 4.29 4.59 1aipA1 GLU 405 HB2 0.04 -0.11 0.12 -0.04 2.09 2.09 1aipA1 GLU 405 HB3 0.04 0.04 0.11 -0.04 1.99 2.15 1aipA1 GLU 405 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 1aipA1 GLU 405 HG3 0.02 0.01 -0.44 -0.04 2.34 1.89