============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 2 0.840 82.610 135.629 68.477 -99.200 -91.000 PHE 5 1.000 76.619 130.383 60.216 -99.200 -91.000 PHE 18 1.000 95.147 136.656 64.582 -99.200 -91.000 PHE 19 1.000 92.437 142.497 65.566 -99.200 -91.000 TYR 28 0.840 88.080 122.248 58.747 -99.200 -91.000 TYR 33 0.840 97.861 133.828 55.099 -99.200 -91.000 PHE 36 1.000 97.989 129.735 60.211 -99.200 -91.000 PHE 46 1.000 103.775 114.729 65.015 -99.200 -91.000 PHE 47 1.000 94.556 111.223 70.558 -99.200 -91.000 TRP 48 1.040 101.153 112.732 72.766 -99.200 -91.000 TRP6 48 1.020 101.594 112.925 75.089 -99.200 -91.000 TYR 62 0.840 110.857 113.317 93.363 -99.200 -91.000 HIS 68 0.900 121.977 118.141 94.492 -99.200 -91.000 HIS 71 0.900 114.594 123.284 94.885 -99.200 -91.000 PHE 73 1.000 111.275 115.091 87.619 -99.200 -91.000 TYR 79 0.840 108.448 128.124 83.982 -99.200 -91.000 TRP 107 1.040 97.588 126.091 64.706 -99.200 -91.000 TRP6 107 1.020 98.338 123.898 65.216 -99.200 -91.000 TRP 111 1.040 98.829 125.975 70.380 -99.200 -91.000 TRP6 111 1.020 98.878 128.311 70.001 -99.200 -91.000 PHE 113 1.000 92.312 117.167 72.246 -99.200 -91.000 HIS 118 0.900 101.534 119.042 75.130 -99.200 -91.000 TYR 122 0.840 104.004 118.502 82.136 -99.200 -91.000 HIS 124 0.900 100.448 108.333 83.567 -99.200 -91.000 PHE 137 1.000 98.537 118.511 90.304 -99.200 -91.000 TYR 156 0.840 102.976 140.908 77.387 -99.200 -91.000 TYR 157 0.840 97.750 133.888 76.440 -99.200 -91.000 TYR 166 0.840 86.325 148.111 78.455 -99.200 -91.000 TRP 167 1.040 87.230 146.427 68.102 -99.200 -91.000 TRP6 167 1.020 87.281 144.368 66.940 -99.200 -91.000 HIS 168 0.900 84.553 141.230 69.542 -99.200 -91.000 HIS 175 0.900 83.171 153.916 73.283 -99.200 -91.000 TYR 194 0.840 103.833 141.758 65.941 -99.200 -91.000 PHE 208 1.000 106.030 124.250 78.015 -99.200 -91.000 TYR 209 0.840 111.857 123.799 71.986 -99.200 -91.000 PHE 212 1.000 110.199 120.915 75.721 -99.200 -91.000 PHE 216 1.000 113.989 115.570 76.528 -99.200 -91.000 PHE 218 1.000 116.753 115.254 86.933 -99.200 -91.000 HIS 241 0.900 101.577 123.072 70.527 -99.200 -91.000 HIS 247 0.900 104.908 129.200 58.877 -99.200 -91.000 TYR 273 0.840 116.828 143.592 71.479 -99.200 -91.000 PHE 276 1.000 111.080 136.836 71.324 -99.200 -91.000 TRP 286 1.040 113.887 127.817 87.001 -99.200 -91.000 TRP6 286 1.020 111.996 127.685 88.416 -99.200 -91.000 TYR 289 0.840 113.162 128.087 93.659 -99.200 -91.000 PHE 291 1.000 120.987 124.452 87.910 -99.200 -91.000 TYR 307 0.840 119.077 124.646 75.096 -99.200 -91.000 TYR 310 0.840 122.078 126.985 70.026 -99.200 -91.000 PHE 325 1.000 120.939 136.893 75.293 -99.200 -91.000 TRP 334 1.040 123.839 117.028 76.568 -99.200 -91.000 TRP6 334 1.020 121.720 117.214 77.610 -99.200 -91.000 TRP 338 1.040 117.349 113.256 75.039 -99.200 -91.000 TRP6 338 1.020 116.607 111.187 75.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1piuB1 ALA 1 HA -0.06 0.07 0.30 -0.75 4.34 3.89 1piuB1 ALA 1 HB3 -0.07 -0.03 0.05 -0.04 1.41 1.32 1piuB1 TYR 2 H -0.19 0.05 0.11 -0.55 8.29 7.71 1piuB1 TYR 2 HA -0.28 0.18 0.75 -0.75 4.56 4.46 1piuB1 TYR 2 HB2 -1.11 0.06 0.08 -0.04 3.06 2.05 1piuB1 TYR 2 HB3 -0.36 -0.07 0.08 -0.04 2.98 2.59 1piuB1 TYR 2 HD2 -0.09 0.04 -0.08 -0.04 7.15 6.98 1piuB1 TYR 2 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.71 1piuB1 THR 3 H -1.04 0.30 0.20 -0.55 8.28 7.19 1piuB1 THR 3 HA -0.31 0.15 0.75 -0.75 4.39 4.23 1piuB1 THR 3 HB -0.19 0.14 -0.18 -0.04 4.32 4.06 1piuB1 THR 3 HG23 -0.24 -0.00 -0.12 -0.04 1.22 0.82 1piuB1 THR 4 H -0.14 0.16 0.08 -0.55 8.28 7.83 1piuB1 THR 4 HA -0.08 0.17 0.55 -0.75 4.39 4.28 1piuB1 THR 4 HB 0.06 0.02 0.11 -0.04 4.32 4.48 1piuB1 THR 4 HG23 0.13 0.00 -0.01 -0.04 1.22 1.30 1piuB1 PHE 5 H -0.06 -0.02 -0.50 -0.55 8.34 7.21 1piuB1 PHE 5 HA -0.07 0.20 0.35 -0.75 4.62 4.35 1piuB1 PHE 5 HB2 -0.05 0.11 -0.21 -0.04 3.15 2.96 1piuB1 PHE 5 HB3 -0.05 -0.08 0.03 -0.04 3.06 2.91 1piuB1 PHE 5 HD2 -0.03 0.06 -0.09 -0.04 7.28 7.18 1piuB1 PHE 5 HE2 -0.03 -0.03 -0.20 -0.04 7.38 7.08 1piuB1 PHE 5 HZ -0.02 -0.06 -0.08 -0.04 7.32 7.12 1piuB1 SER 6 H -0.33 0.28 -0.17 -0.55 8.46 7.70 1piuB1 SER 6 HA -0.14 -0.00 0.42 -0.75 4.49 4.01 1piuB1 SER 6 HB2 -0.14 -0.10 0.03 -0.04 3.95 3.70 1piuB1 SER 6 HB3 -0.16 0.07 0.06 -0.04 3.93 3.87 1piuB1 GLN 7 H -0.05 0.13 0.18 -0.55 8.47 8.18 1piuB1 GLN 7 HA 0.02 0.14 0.43 -0.75 4.36 4.19 1piuB1 THR 8 H -0.08 0.03 -0.33 -0.55 8.28 7.35 1piuB1 THR 8 HA -0.03 0.07 0.57 -0.75 4.39 4.26 1piuB1 THR 8 HB -0.05 -0.00 0.00 -0.04 4.32 4.23 1piuB1 THR 8 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1piuB1 LYS 9 H -0.02 0.13 0.16 -0.55 8.42 8.14 1piuB1 LYS 9 HA -0.05 0.07 0.58 -0.75 4.32 4.16 1piuB1 LYS 9 HB2 -0.01 0.03 0.13 -0.04 1.87 1.99 1piuB1 LYS 9 HB3 -0.01 -0.03 0.19 -0.04 1.79 1.90 1piuB1 LYS 9 HG2 -0.02 0.02 -0.15 -0.04 1.46 1.28 1piuB1 LYS 9 HG3 -0.02 -0.00 0.06 -0.04 1.46 1.46 1piuB1 LYS 9 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1piuB1 LYS 9 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1piuB1 LYS 9 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1piuB1 LYS 9 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1piuB1 ASN 10 H -0.05 0.17 0.22 -0.55 8.53 8.32 1piuB1 ASN 10 HA -0.02 0.22 0.89 -0.75 4.76 5.10 1piuB1 ASN 10 HB2 -0.02 -0.08 0.07 -0.04 2.88 2.81 1piuB1 ASN 10 HB3 -0.03 0.07 -0.18 -0.04 2.79 2.61 1piuB1 ASN 10 HD21 -0.05 0.09 -0.10 -0.04 7.03 6.93 1piuB1 ASN 10 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 1piuB1 ASP 11 H -0.02 0.24 0.10 -0.55 8.40 8.17 1piuB1 ASP 11 HA -0.02 0.16 0.88 -0.75 4.63 4.89 1piuB1 ASP 11 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 1piuB1 ASP 11 HB3 -0.01 0.01 0.23 -0.04 2.70 2.89 1piuB1 GLN 12 H -0.04 0.27 0.12 -0.55 8.47 8.27 1piuB1 GLN 12 HA -0.03 0.20 0.43 -0.75 4.36 4.20 1piuB1 GLN 12 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.11 1piuB1 GLN 12 HB3 -0.05 -0.02 0.21 -0.04 2.02 2.12 1piuB1 GLN 12 HG2 -0.06 0.11 0.06 -0.04 2.40 2.47 1piuB1 GLN 12 HG3 -0.05 0.02 0.09 -0.04 2.39 2.41 1piuB1 GLN 12 HE21 -0.08 0.48 0.14 -0.04 6.97 7.46 1piuB1 GLN 12 HE22 -0.08 -0.07 0.07 -0.04 7.69 7.57 1piuB1 LEU 13 H -0.04 0.03 -0.45 -0.55 8.37 7.36 1piuB1 LEU 13 HA -0.08 0.05 0.59 -0.75 4.35 4.16 1piuB1 LEU 13 HB2 -0.04 0.02 -0.03 -0.04 1.64 1.55 1piuB1 LEU 13 HB3 -0.06 0.08 0.05 -0.04 1.64 1.66 1piuB1 LEU 13 HG -0.04 -0.08 -0.07 -0.04 1.64 1.41 1piuB1 LEU 13 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1piuB1 LEU 13 HD23 -0.05 0.01 -0.29 -0.04 0.89 0.53 1piuB1 LYS 14 H -0.03 0.36 -0.16 -0.55 8.42 8.04 1piuB1 LYS 14 HA -0.03 0.23 0.91 -0.75 4.32 4.68 1piuB1 LYS 14 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1piuB1 LYS 14 HB3 0.00 0.01 0.14 -0.04 1.79 1.91 1piuB1 LYS 14 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.43 1piuB1 LYS 14 HG3 -0.02 -0.15 -0.14 -0.04 1.46 1.12 1piuB1 LYS 14 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 1piuB1 LYS 14 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 1piuB1 LYS 14 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 1piuB1 LYS 14 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1piuB1 GLU 15 H -0.02 0.04 -0.15 -0.55 8.60 7.92 1piuB1 GLU 15 HA 0.03 0.08 0.59 -0.75 4.29 4.23 1piuB1 GLU 15 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 1piuB1 GLU 15 HB3 0.03 0.10 0.06 -0.04 1.99 2.13 1piuB1 GLU 15 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 1piuB1 GLU 15 HG3 -0.01 0.09 0.03 -0.04 2.34 2.41 1piuB1 PRO 16 HA 0.12 0.13 0.56 -0.51 4.44 4.74 1piuB1 PRO 16 HB2 0.18 -0.08 0.07 -0.04 2.28 2.41 1piuB1 PRO 16 HB3 0.13 0.15 0.14 -0.04 2.02 2.41 1piuB1 PRO 16 HG2 0.15 -0.02 -0.13 -0.04 2.03 1.99 1piuB1 PRO 16 HG3 0.16 0.05 0.02 -0.04 2.03 2.22 1piuB1 PRO 16 HD2 0.08 -0.01 0.23 -0.04 3.68 3.94 1piuB1 PRO 16 HD3 0.08 0.19 0.20 -0.04 3.65 4.08 1piuB1 MET 17 H 0.13 0.11 0.11 -0.55 8.47 8.27 1piuB1 MET 17 HA -0.12 0.00 0.39 -0.75 4.52 4.04 1piuB1 MET 17 HB2 -0.08 -0.01 0.12 -0.04 2.15 2.14 1piuB1 MET 17 HB3 -0.82 0.00 -0.00 -0.04 2.03 1.17 1piuB1 MET 17 HG2 0.14 -0.06 0.05 -0.04 2.63 2.71 1piuB1 MET 17 HG3 0.29 0.03 0.06 -0.04 2.56 2.90 1piuB1 MET 17 HE3 0.14 0.06 0.03 -0.04 2.10 2.29 1piuB1 PHE 18 H 0.15 0.08 -0.09 -0.55 8.34 7.93 1piuB1 PHE 18 HA -0.11 0.39 1.05 -0.75 4.62 5.20 1piuB1 PHE 18 HB2 -0.12 -0.08 -0.03 -0.04 3.15 2.88 1piuB1 PHE 18 HB3 -0.89 0.09 0.02 -0.04 3.06 2.23 1piuB1 PHE 18 HD2 -0.06 0.03 -0.18 -0.04 7.28 7.02 1piuB1 PHE 18 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 1piuB1 PHE 18 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.24 1piuB1 PHE 19 H -0.11 0.72 0.23 -0.55 8.34 8.62 1piuB1 PHE 19 HA 0.33 0.11 0.35 -0.75 4.62 4.65 1piuB1 PHE 19 HB2 0.10 0.14 0.04 -0.04 3.15 3.39 1piuB1 PHE 19 HB3 0.07 -0.03 0.16 -0.04 3.06 3.22 1piuB1 PHE 19 HD2 -0.32 0.07 -0.12 -0.04 7.28 6.87 1piuB1 PHE 19 HE2 -0.29 -0.00 -0.06 -0.04 7.38 6.99 1piuB1 PHE 19 HZ -0.21 0.02 -0.16 -0.04 7.32 6.93 1piuB1 GLY 20 H 0.19 0.02 -0.69 -0.55 8.43 7.40 1piuB1 GLY 20 HA2 0.19 0.08 0.54 -0.51 4.01 4.31 1piuB1 GLY 20 HA3 0.13 -0.00 0.28 -0.51 4.01 3.90 1piuB1 GLN 21 H 0.07 0.02 0.10 -0.55 8.47 8.11 1piuB1 GLN 21 HA 0.06 0.15 0.50 -0.75 4.36 4.32 1piuB1 GLN 21 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 1piuB1 GLN 21 HB3 0.00 -0.09 0.10 -0.04 2.02 1.99 1piuB1 GLN 21 HG2 -0.06 0.36 -0.24 -0.04 2.40 2.41 1piuB1 GLN 21 HG3 -0.05 -0.02 0.05 -0.04 2.39 2.33 1piuB1 GLN 21 HE21 -0.10 0.45 0.01 -0.04 6.97 7.30 1piuB1 GLN 21 HE22 -0.14 0.03 -0.02 -0.04 7.69 7.51 1piuB1 PRO 22 HA 0.06 0.20 0.41 -0.51 4.44 4.61 1piuB1 PRO 22 HB2 -0.18 -0.14 0.03 -0.04 2.28 1.95 1piuB1 PRO 22 HB3 -0.11 0.12 0.14 -0.04 2.02 2.13 1piuB1 PRO 22 HG2 -0.16 -0.05 0.17 -0.04 2.03 1.95 1piuB1 PRO 22 HG3 0.11 0.16 0.09 -0.04 2.03 2.35 1piuB1 PRO 22 HD2 -0.05 -0.04 0.21 -0.04 3.68 3.76 1piuB1 PRO 22 HD3 0.06 0.24 0.24 -0.04 3.65 4.15 1piuB1 VAL 23 H 0.02 0.22 0.12 -0.55 8.24 8.04 1piuB1 VAL 23 HA -0.07 0.02 0.38 -0.75 4.13 3.71 1piuB1 VAL 23 HB 0.00 0.04 -0.03 -0.04 2.12 2.09 1piuB1 VAL 23 HG13 -0.05 -0.03 -0.31 -0.04 0.97 0.54 1piuB1 VAL 23 HG23 -0.01 0.06 -0.43 -0.04 0.95 0.53 1piuB1 ASN 24 H -0.17 0.05 0.09 -0.55 8.53 7.96 1piuB1 ASN 24 HA -0.52 0.14 0.65 -0.75 4.76 4.27 1piuB1 ASN 24 HB2 -0.29 -0.16 0.26 -0.04 2.88 2.65 1piuB1 ASN 24 HB3 -0.77 0.00 0.08 -0.04 2.79 2.06 1piuB1 ASN 24 HD21 -0.28 0.17 -0.03 -0.04 7.03 6.86 1piuB1 ASN 24 HD22 -0.24 -0.21 0.06 -0.04 7.74 7.31 1piuB1 VAL 25 H -0.11 0.08 0.12 -0.55 8.24 7.78 1piuB1 VAL 25 HA 0.14 0.10 0.47 -0.75 4.13 4.09 1piuB1 VAL 25 HB -0.02 -0.06 0.11 -0.04 2.12 2.11 1piuB1 VAL 25 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 1piuB1 VAL 25 HG23 0.11 0.02 0.03 -0.04 0.95 1.07 1piuB1 ALA 26 H 0.04 0.21 0.14 -0.55 8.40 8.24 1piuB1 ALA 26 HA -0.16 0.06 0.65 -0.75 4.34 4.13 1piuB1 ALA 26 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1piuB1 ARG 27 H -0.32 0.26 0.17 -0.55 8.46 8.02 1piuB1 ARG 27 HA -0.16 0.20 0.84 -0.75 4.34 4.47 1piuB1 ARG 27 HB2 -0.06 -0.13 0.08 -0.04 1.90 1.75 1piuB1 ARG 27 HB3 -0.07 0.07 -0.09 -0.04 1.80 1.67 1piuB1 ARG 27 HG2 -0.13 0.13 0.06 -0.04 1.67 1.69 1piuB1 ARG 27 HG3 -0.12 -0.03 -0.06 -0.04 1.67 1.42 1piuB1 ARG 27 HD2 -0.04 0.04 -0.03 -0.04 3.22 3.15 1piuB1 ARG 27 HD3 -0.05 -0.02 0.00 -0.04 3.22 3.10 1piuB1 TYR 28 H 0.06 0.15 0.13 -0.55 8.29 8.08 1piuB1 TYR 28 HA 0.03 0.23 0.86 -0.75 4.56 4.92 1piuB1 TYR 28 HB2 0.02 0.04 0.01 -0.04 3.06 3.08 1piuB1 TYR 28 HB3 0.03 0.02 0.13 -0.04 2.98 3.12 1piuB1 TYR 28 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.04 1piuB1 TYR 28 HE2 0.05 0.03 -0.13 -0.04 6.85 6.76 1piuB1 ASP 29 H 0.03 0.06 0.07 -0.55 8.40 8.00 1piuB1 ASP 29 HA 0.05 0.18 0.60 -0.75 4.63 4.70 1piuB1 ASP 29 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1piuB1 ASP 29 HB3 0.04 -0.00 0.09 -0.04 2.70 2.78 1piuB1 GLN 30 H 0.01 0.15 -0.22 -0.55 8.47 7.87 1piuB1 GLN 30 HA 0.01 0.17 0.51 -0.75 4.36 4.30 1piuB1 GLN 30 HB2 -0.01 0.01 0.01 -0.04 2.15 2.11 1piuB1 GLN 30 HB3 -0.00 0.14 -0.12 -0.04 2.02 1.99 1piuB1 GLN 30 HG2 -0.01 -0.08 -0.19 -0.04 2.40 2.07 1piuB1 GLN 30 HG3 -0.03 -0.02 -0.20 -0.04 2.39 2.10 1piuB1 GLN 30 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 1piuB1 GLN 30 HE22 -0.04 -0.03 -0.11 -0.04 7.69 7.47 1piuB1 GLN 31 H -0.01 0.35 0.10 -0.55 8.47 8.37 1piuB1 GLN 31 HA -0.01 0.08 0.47 -0.75 4.36 4.14 1piuB1 GLN 31 HB2 0.07 -0.11 -0.09 -0.04 2.15 1.98 1piuB1 GLN 31 HB3 0.06 0.16 -0.15 -0.04 2.02 2.06 1piuB1 GLN 31 HG2 0.01 0.03 -0.26 -0.04 2.40 2.13 1piuB1 GLN 31 HG3 0.05 -0.03 -0.38 -0.04 2.39 1.98 1piuB1 GLN 31 HE21 0.02 0.11 -0.12 -0.04 6.97 6.94 1piuB1 GLN 31 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.55 1piuB1 LYS 32 H -0.05 0.12 0.12 -0.55 8.42 8.06 1piuB1 LYS 32 HA -0.19 0.16 0.61 -0.75 4.32 4.15 1piuB1 LYS 32 HB2 -0.19 0.10 0.21 -0.04 1.87 1.95 1piuB1 LYS 32 HB3 -0.31 -0.13 0.14 -0.04 1.79 1.45 1piuB1 LYS 32 HG2 -1.35 -0.10 -0.12 -0.04 1.46 -0.15 1piuB1 LYS 32 HG3 -0.37 0.11 0.15 -0.04 1.46 1.32 1piuB1 LYS 32 HD2 -0.16 0.12 -0.13 -0.04 1.69 1.49 1piuB1 LYS 32 HD3 -0.27 -0.14 -0.04 -0.04 1.68 1.19 1piuB1 LYS 32 HE2 -0.20 -0.13 -0.01 -0.04 2.99 2.61 1piuB1 LYS 32 HE3 -0.13 0.04 0.03 -0.04 2.99 2.90 1piuB1 TYR 33 H 0.06 0.03 -0.05 -0.55 8.29 7.78 1piuB1 TYR 33 HA -0.01 0.25 0.92 -0.75 4.56 4.97 1piuB1 TYR 33 HB2 0.28 -0.06 0.14 -0.04 3.06 3.37 1piuB1 TYR 33 HB3 -0.14 -0.02 0.04 -0.04 2.98 2.82 1piuB1 TYR 33 HD2 0.13 -0.03 0.01 -0.04 7.15 7.22 1piuB1 TYR 33 HE2 0.07 0.01 -0.03 -0.04 6.85 6.85 1piuB1 ASP 34 H 0.04 0.34 -0.01 -0.55 8.40 8.22 1piuB1 ASP 34 HA 0.00 0.04 0.28 -0.75 4.63 4.19 1piuB1 ASP 34 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 1piuB1 ASP 34 HB3 -0.04 0.03 0.03 -0.04 2.70 2.67 1piuB1 ILE 35 H -0.21 0.12 -0.31 -0.55 8.25 7.30 1piuB1 ILE 35 HA -0.33 0.08 0.30 -0.75 4.18 3.47 1piuB1 ILE 35 HB -0.52 0.03 0.06 -0.04 1.89 1.42 1piuB1 ILE 35 HG12 -1.67 0.08 -0.05 -0.04 1.49 -0.19 1piuB1 ILE 35 HG13 -0.80 -0.02 -0.19 -0.04 1.21 0.15 1piuB1 ILE 35 HG23 -1.15 0.00 -0.09 -0.04 0.93 -0.35 1piuB1 ILE 35 HD13 -0.48 0.01 0.01 -0.04 0.88 0.37 1piuB1 PHE 36 H -0.42 0.33 -0.23 -0.55 8.34 7.47 1piuB1 PHE 36 HA -0.43 0.09 0.43 -0.75 4.62 3.96 1piuB1 PHE 36 HB2 0.04 -0.01 -0.03 -0.04 3.15 3.10 1piuB1 PHE 36 HB3 0.08 0.12 -0.12 -0.04 3.06 3.10 1piuB1 PHE 36 HD2 -0.13 0.00 0.01 -0.04 7.28 7.11 1piuB1 PHE 36 HE2 0.03 0.07 -0.00 -0.04 7.38 7.43 1piuB1 PHE 36 HZ 0.00 0.03 -0.08 -0.04 7.32 7.23 1piuB1 GLU 37 H 0.04 0.27 -0.15 -0.55 8.60 8.22 1piuB1 GLU 37 HA 0.13 0.08 0.52 -0.75 4.29 4.26 1piuB1 GLU 37 HB2 0.12 -0.04 0.05 -0.04 2.09 2.17 1piuB1 GLU 37 HB3 0.03 0.11 0.11 -0.04 1.99 2.20 1piuB1 GLU 37 HG2 0.06 0.05 -0.05 -0.04 2.34 2.36 1piuB1 GLU 37 HG3 0.02 0.01 -0.22 -0.04 2.34 2.11 1piuB1 LYS 38 H -0.11 0.41 -0.12 -0.55 8.42 8.05 1piuB1 LYS 38 HA -0.08 0.05 0.44 -0.75 4.32 3.98 1piuB1 LYS 38 HB2 -0.20 0.10 0.11 -0.04 1.87 1.84 1piuB1 LYS 38 HB3 -0.14 0.01 -0.01 -0.04 1.79 1.60 1piuB1 LYS 38 HG2 -0.08 0.02 -0.01 -0.04 1.46 1.35 1piuB1 LYS 38 HG3 -0.07 -0.04 -0.02 -0.04 1.46 1.29 1piuB1 LYS 38 HD2 -0.07 -0.02 -0.10 -0.04 1.69 1.45 1piuB1 LYS 38 HD3 -0.12 0.10 -0.41 -0.04 1.68 1.21 1piuB1 LYS 38 HE2 -0.18 0.04 -0.04 -0.04 2.99 2.78 1piuB1 LYS 38 HE3 -0.09 0.03 -0.05 -0.04 2.99 2.83 1piuB1 LEU 39 H -0.32 0.48 -0.15 -0.55 8.37 7.83 1piuB1 LEU 39 HA -0.33 0.04 0.43 -0.75 4.35 3.74 1piuB1 LEU 39 HB2 -1.12 0.06 0.14 -0.04 1.64 0.68 1piuB1 LEU 39 HB3 -1.92 -0.01 -0.01 -0.04 1.64 -0.34 1piuB1 LEU 39 HG -0.55 0.09 0.03 -0.04 1.64 1.17 1piuB1 LEU 39 HD13 -0.80 -0.02 -0.11 -0.04 0.93 -0.04 1piuB1 LEU 39 HD23 -0.34 -0.00 0.02 -0.04 0.89 0.53 1piuB1 ILE 40 H -0.03 0.40 -0.24 -0.55 8.25 7.83 1piuB1 ILE 40 HA 0.53 0.03 0.39 -0.75 4.18 4.37 1piuB1 ILE 40 HB 0.13 0.11 0.17 -0.04 1.89 2.25 1piuB1 ILE 40 HG12 0.58 -0.05 -0.04 -0.04 1.49 1.94 1piuB1 ILE 40 HG13 0.39 0.32 0.20 -0.04 1.21 2.07 1piuB1 ILE 40 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.88 1piuB1 ILE 40 HD13 0.29 -0.02 -0.03 -0.04 0.88 1.09 1piuB1 GLU 41 H 0.00 0.52 -0.15 -0.55 8.60 8.42 1piuB1 GLU 41 HA -0.00 0.01 0.40 -0.75 4.29 3.94 1piuB1 GLU 41 HB2 -0.05 0.09 0.20 -0.04 2.09 2.29 1piuB1 GLU 41 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.87 1piuB1 GLU 41 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1piuB1 GLU 41 HG3 -0.01 0.08 0.08 -0.04 2.34 2.45 1piuB1 LYS 42 H -0.10 0.60 -0.11 -0.55 8.42 8.26 1piuB1 LYS 42 HA -0.30 0.02 0.42 -0.75 4.32 3.71 1piuB1 LYS 42 HB2 -0.17 0.13 0.19 -0.04 1.87 1.98 1piuB1 LYS 42 HB3 -0.29 0.01 -0.06 -0.04 1.79 1.41 1piuB1 LYS 42 HG2 -0.17 -0.03 0.02 -0.04 1.46 1.24 1piuB1 LYS 42 HG3 -0.15 -0.03 -0.01 -0.04 1.46 1.23 1piuB1 LYS 42 HD2 -0.86 0.03 -0.02 -0.04 1.69 0.79 1piuB1 LYS 42 HD3 -0.51 -0.01 0.06 -0.04 1.68 1.17 1piuB1 LYS 42 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1piuB1 LYS 42 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1piuB1 GLN 43 H 0.09 0.63 -0.12 -0.55 8.47 8.53 1piuB1 GLN 43 HA 0.26 0.03 0.40 -0.75 4.36 4.29 1piuB1 GLN 43 HB2 0.62 0.01 0.10 -0.04 2.15 2.84 1piuB1 GLN 43 HB3 0.45 0.06 0.11 -0.04 2.02 2.60 1piuB1 GLN 43 HG2 0.40 -0.02 -0.12 -0.04 2.40 2.61 1piuB1 GLN 43 HG3 0.36 -0.00 -0.17 -0.04 2.39 2.53 1piuB1 GLN 43 HE21 0.48 0.00 0.02 -0.04 6.97 7.43 1piuB1 GLN 43 HE22 0.43 -0.02 0.09 -0.04 7.69 8.14 1piuB1 LEU 44 H 0.12 0.55 -0.19 -0.55 8.37 8.29 1piuB1 LEU 44 HA 0.20 0.01 0.47 -0.75 4.35 4.28 1piuB1 LEU 44 HB2 0.04 0.14 0.16 -0.04 1.64 1.94 1piuB1 LEU 44 HB3 0.04 -0.06 0.02 -0.04 1.64 1.59 1piuB1 LEU 44 HG 0.10 0.20 0.06 -0.04 1.64 1.97 1piuB1 LEU 44 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.79 1piuB1 LEU 44 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1piuB1 SER 45 H -0.01 0.44 -0.17 -0.55 8.46 8.17 1piuB1 SER 45 HA 0.10 0.01 0.44 -0.75 4.49 4.29 1piuB1 SER 45 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 1piuB1 SER 45 HB3 -0.04 0.00 0.13 -0.04 3.93 3.98 1piuB1 PHE 46 H 0.20 0.28 -0.54 -0.55 8.34 7.73 1piuB1 PHE 46 HA 0.17 0.10 0.66 -0.75 4.62 4.80 1piuB1 PHE 46 HB2 0.24 0.09 0.09 -0.04 3.15 3.53 1piuB1 PHE 46 HB3 0.25 -0.08 0.07 -0.04 3.06 3.26 1piuB1 PHE 46 HD2 0.12 0.02 -0.15 -0.04 7.28 7.23 1piuB1 PHE 46 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 1piuB1 PHE 46 HZ 0.03 -0.05 -0.04 -0.04 7.32 7.22 1piuB1 PHE 47 H 0.44 0.34 -0.38 -0.55 8.34 8.19 1piuB1 PHE 47 HA 0.20 -0.06 0.36 -0.75 4.62 4.36 1piuB1 PHE 47 HB2 0.15 0.12 0.19 -0.04 3.15 3.57 1piuB1 PHE 47 HB3 0.14 -0.02 0.07 -0.04 3.06 3.22 1piuB1 PHE 47 HD2 0.14 0.00 -0.09 -0.04 7.28 7.30 1piuB1 PHE 47 HE2 0.17 -0.05 -0.06 -0.04 7.38 7.39 1piuB1 PHE 47 HZ 0.05 -0.06 -0.05 -0.04 7.32 7.22 1piuB1 TRP 48 H -0.81 0.20 0.25 -0.55 7.97 7.07 1piuB1 TRP 48 HA -0.18 0.12 0.67 -0.75 4.62 4.47 1piuB1 TRP 48 HB2 -0.10 -0.10 0.02 -0.04 3.23 3.00 1piuB1 TRP 48 HB3 -0.05 0.20 -0.08 -0.04 3.23 3.25 1piuB1 TRP 48 HD1 0.02 0.51 -0.01 -0.04 7.22 7.70 1piuB1 TRP 48 HE1 0.07 0.02 -0.08 -0.04 10.20 10.17 1piuB1 TRP 48 HE3 -0.11 -0.01 -0.46 -0.04 7.59 6.97 1piuB1 TRP 48 HZ2 -0.08 -0.02 -0.15 -0.04 7.44 7.15 1piuB1 TRP 48 HZ3 -0.09 -0.08 -0.06 -0.04 7.13 6.85 1piuB1 TRP 48 HH2 -0.16 -0.04 -0.04 -0.04 7.19 6.90 1piuB1 ARG 49 H 0.10 0.21 0.10 -0.55 8.46 8.32 1piuB1 ARG 49 HA -0.41 0.28 1.02 -0.75 4.34 4.47 1piuB1 ARG 49 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1piuB1 ARG 49 HB3 -0.09 -0.08 0.01 -0.04 1.80 1.61 1piuB1 ARG 49 HG2 -0.31 0.14 -0.17 -0.04 1.67 1.30 1piuB1 ARG 49 HG3 -0.01 0.02 -0.17 -0.04 1.67 1.47 1piuB1 ARG 49 HD2 0.15 0.03 -0.05 -0.04 3.22 3.32 1piuB1 ARG 49 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1piuB1 PRO 50 HA 0.33 0.08 0.38 -0.51 4.44 4.73 1piuB1 PRO 50 HB2 -0.14 0.00 0.01 -0.04 2.28 2.11 1piuB1 PRO 50 HB3 0.09 0.00 0.09 -0.04 2.02 2.16 1piuB1 PRO 50 HG2 -0.27 0.09 0.05 -0.04 2.03 1.86 1piuB1 PRO 50 HG3 -0.40 0.08 0.06 -0.04 2.03 1.72 1piuB1 PRO 50 HD2 -0.28 0.06 0.20 -0.04 3.68 3.62 1piuB1 PRO 50 HD3 -0.70 0.31 0.22 -0.04 3.65 3.45 1piuB1 GLU 51 H -0.21 0.11 -0.16 -0.55 8.60 7.80 1piuB1 GLU 51 HA -0.86 0.07 0.33 -0.75 4.29 3.08 1piuB1 GLU 51 HB2 -0.09 0.02 -0.06 -0.04 2.09 1.91 1piuB1 GLU 51 HB3 -0.12 0.02 0.04 -0.04 1.99 1.89 1piuB1 GLU 51 HG2 -0.08 0.03 0.01 -0.04 2.34 2.25 1piuB1 GLU 51 HG3 -0.19 0.01 0.03 -0.04 2.34 2.15 1piuB1 GLU 52 H -0.02 0.31 -0.43 -0.55 8.60 7.91 1piuB1 GLU 52 HA 0.02 0.06 0.46 -0.75 4.29 4.08 1piuB1 GLU 52 HB2 0.07 0.13 0.07 -0.04 2.09 2.32 1piuB1 GLU 52 HB3 0.05 -0.03 0.11 -0.04 1.99 2.08 1piuB1 GLU 52 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.28 1piuB1 GLU 52 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 1piuB1 VAL 53 H 0.07 0.60 -0.28 -0.55 8.24 8.07 1piuB1 VAL 53 HA 0.07 0.05 0.71 -0.75 4.13 4.21 1piuB1 VAL 53 HB 0.18 0.07 0.09 -0.04 2.12 2.43 1piuB1 VAL 53 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1piuB1 VAL 53 HG23 0.09 0.01 -0.05 -0.04 0.95 0.95 1piuB1 ASP 54 H 0.06 0.16 0.17 -0.55 8.40 8.25 1piuB1 ASP 54 HA 0.08 0.08 0.56 -0.75 4.63 4.61 1piuB1 ASP 54 HB2 0.05 0.11 0.14 -0.04 2.71 2.97 1piuB1 ASP 54 HB3 0.04 0.01 0.21 -0.04 2.70 2.92 1piuB1 VAL 55 H 0.03 0.27 0.21 -0.55 8.24 8.21 1piuB1 VAL 55 HA -0.00 0.06 0.88 -0.75 4.13 4.31 1piuB1 VAL 55 HB -0.04 0.13 -0.19 -0.04 2.12 1.99 1piuB1 VAL 55 HG13 -0.27 0.06 -0.05 -0.04 0.97 0.68 1piuB1 VAL 55 HG23 -0.07 -0.07 0.09 -0.04 0.95 0.86 1piuB1 SER 56 H 0.01 0.14 0.00 -0.55 8.46 8.07 1piuB1 SER 56 HA -0.02 0.16 0.44 -0.75 4.49 4.32 1piuB1 SER 56 HB2 0.00 0.07 0.09 -0.04 3.95 4.07 1piuB1 SER 56 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 1piuB1 ARG 57 H -0.01 0.07 -0.28 -0.55 8.46 7.69 1piuB1 ARG 57 HA -0.01 0.25 0.87 -0.75 4.34 4.69 1piuB1 ARG 57 HB2 -0.00 0.02 0.03 -0.04 1.90 1.92 1piuB1 ARG 57 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.71 1piuB1 ARG 57 HG2 -0.01 -0.07 0.17 -0.04 1.67 1.72 1piuB1 ARG 57 HG3 -0.00 0.06 0.06 -0.04 1.67 1.74 1piuB1 ARG 57 HD2 -0.00 0.06 0.03 -0.04 3.22 3.26 1piuB1 ARG 57 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1piuB1 ASP 58 H -0.04 0.41 -0.16 -0.55 8.40 8.06 1piuB1 ASP 58 HA -0.09 -0.06 0.52 -0.75 4.63 4.25 1piuB1 ASP 58 HB2 -0.08 0.34 0.17 -0.04 2.71 3.10 1piuB1 ASP 58 HB3 -0.14 0.07 0.05 -0.04 2.70 2.64 1piuB1 ARG 59 H -0.04 0.25 -0.14 -0.55 8.46 7.97 1piuB1 ARG 59 HA -0.02 0.10 0.58 -0.75 4.34 4.25 1piuB1 ARG 59 HB2 -0.03 0.43 0.23 -0.04 1.90 2.48 1piuB1 ARG 59 HB3 -0.02 -0.04 0.13 -0.04 1.80 1.83 1piuB1 ARG 59 HG2 0.01 -0.05 -0.23 -0.04 1.67 1.36 1piuB1 ARG 59 HG3 0.01 0.09 -0.02 -0.04 1.67 1.71 1piuB1 ARG 59 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1piuB1 ARG 59 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1piuB1 ILE 60 H -0.02 0.14 -0.15 -0.55 8.25 7.68 1piuB1 ILE 60 HA -0.01 0.10 0.47 -0.75 4.18 3.98 1piuB1 ILE 60 HB -0.01 0.01 0.13 -0.04 1.89 1.97 1piuB1 ILE 60 HG12 -0.01 0.00 0.02 -0.04 1.49 1.46 1piuB1 ILE 60 HG13 -0.02 0.01 -0.09 -0.04 1.21 1.06 1piuB1 ILE 60 HG23 -0.02 0.03 0.10 -0.04 0.93 1.00 1piuB1 ILE 60 HD13 -0.01 0.00 0.06 -0.04 0.88 0.89 1piuB1 ASP 61 H -0.04 0.33 -0.11 -0.55 8.40 8.03 1piuB1 ASP 61 HA -0.04 0.08 0.43 -0.75 4.63 4.35 1piuB1 ASP 61 HB2 -0.10 0.01 0.24 -0.04 2.71 2.82 1piuB1 ASP 61 HB3 -0.08 -0.02 0.07 -0.04 2.70 2.63 1piuB1 TYR 62 H -0.01 0.58 -0.08 -0.55 8.29 8.22 1piuB1 TYR 62 HA -0.27 -0.03 0.39 -0.75 4.56 3.90 1piuB1 TYR 62 HB2 -0.32 -0.04 0.17 -0.04 3.06 2.83 1piuB1 TYR 62 HB3 -0.15 0.16 0.21 -0.04 2.98 3.16 1piuB1 TYR 62 HD2 -0.28 0.05 -0.01 -0.04 7.15 6.87 1piuB1 TYR 62 HE2 0.02 0.00 0.01 -0.04 6.85 6.85 1piuB1 GLN 63 H -0.00 0.45 -0.15 -0.55 8.47 8.21 1piuB1 GLN 63 HA -0.17 0.03 0.46 -0.75 4.36 3.93 1piuB1 GLN 63 HB2 -0.03 0.03 0.17 -0.04 2.15 2.28 1piuB1 GLN 63 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 1piuB1 GLN 63 HG2 0.06 0.19 0.14 -0.04 2.40 2.76 1piuB1 GLN 63 HG3 0.01 -0.09 0.02 -0.04 2.39 2.29 1piuB1 GLN 63 HE21 0.05 -0.05 0.02 -0.04 6.97 6.95 1piuB1 GLN 63 HE22 0.07 0.04 0.01 -0.04 7.69 7.76 1piuB1 ALA 64 H -0.07 0.42 -0.14 -0.55 8.40 8.06 1piuB1 ALA 64 HA -0.06 0.01 0.47 -0.75 4.34 4.01 1piuB1 ALA 64 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 1piuB1 LEU 65 H -0.16 0.27 -0.41 -0.55 8.37 7.53 1piuB1 LEU 65 HA -0.07 -0.02 0.37 -0.75 4.35 3.88 1piuB1 LEU 65 HB2 -0.29 0.26 0.09 -0.04 1.64 1.66 1piuB1 LEU 65 HB3 -0.12 -0.10 -0.05 -0.04 1.64 1.33 1piuB1 LEU 65 HG -0.13 0.31 0.01 -0.04 1.64 1.80 1piuB1 LEU 65 HD13 -0.23 -0.04 -0.11 -0.04 0.93 0.51 1piuB1 LEU 65 HD23 0.10 -0.04 -0.01 -0.04 0.89 0.89 1piuB1 PRO 66 HA -0.03 0.12 0.52 -0.51 4.44 4.54 1piuB1 PRO 66 HB2 -0.24 -0.16 0.09 -0.04 2.28 1.93 1piuB1 PRO 66 HB3 0.09 0.05 0.17 -0.04 2.02 2.29 1piuB1 PRO 66 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 1piuB1 PRO 66 HG3 0.00 0.12 0.13 -0.04 2.03 2.25 1piuB1 PRO 66 HD2 -0.10 0.00 0.23 -0.04 3.68 3.77 1piuB1 PRO 66 HD3 -0.04 0.20 0.24 -0.04 3.65 4.01 1piuB1 GLU 67 H -0.00 0.17 0.21 -0.55 8.60 8.43 1piuB1 GLU 67 HA -0.06 0.14 0.38 -0.75 4.29 3.99 1piuB1 GLU 67 HB2 0.02 -0.03 0.21 -0.04 2.09 2.25 1piuB1 GLU 67 HB3 -0.00 0.02 0.00 -0.04 1.99 1.98 1piuB1 GLU 67 HG2 -0.03 0.04 0.13 -0.04 2.34 2.45 1piuB1 GLU 67 HG3 -0.02 0.00 0.07 -0.04 2.34 2.36 1piuB1 HIS 68 H 0.21 0.12 -0.12 -0.55 8.41 8.07 1piuB1 HIS 68 HA 0.01 0.05 0.42 -0.75 4.63 4.35 1piuB1 HIS 68 HB2 0.02 0.05 -0.12 -0.04 3.26 3.18 1piuB1 HIS 68 HB3 -0.01 0.08 0.10 -0.04 3.20 3.33 1piuB1 HIS 68 HD2 0.10 0.16 -0.45 -0.04 6.97 6.73 1piuB1 HIS 68 HE1 0.01 -0.03 0.04 -0.04 7.75 7.72 1piuB1 GLU 69 H -0.58 0.19 -0.31 -0.55 8.60 7.36 1piuB1 GLU 69 HA 0.02 0.07 0.49 -0.75 4.29 4.11 1piuB1 GLU 69 HB2 -0.21 0.13 0.13 -0.04 2.09 2.09 1piuB1 GLU 69 HB3 0.16 -0.02 -0.02 -0.04 1.99 2.07 1piuB1 GLU 69 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.23 1piuB1 GLU 69 HG3 -0.61 0.01 -0.03 -0.04 2.34 1.67 1piuB1 LYS 70 H -0.10 0.57 -0.15 -0.55 8.42 8.19 1piuB1 LYS 70 HA -0.05 0.00 0.40 -0.75 4.32 3.92 1piuB1 LYS 70 HB2 -0.09 0.15 0.14 -0.04 1.87 2.03 1piuB1 LYS 70 HB3 -0.13 -0.09 -0.03 -0.04 1.79 1.50 1piuB1 LYS 70 HG2 -0.99 0.05 0.05 -0.04 1.46 0.54 1piuB1 LYS 70 HG3 -0.32 0.12 -0.18 -0.04 1.46 1.04 1piuB1 LYS 70 HD2 -0.20 -0.10 -0.01 -0.04 1.69 1.33 1piuB1 LYS 70 HD3 -0.42 -0.12 -0.02 -0.04 1.68 1.09 1piuB1 LYS 70 HE2 -0.23 -0.15 0.04 -0.04 2.99 2.61 1piuB1 LYS 70 HE3 -0.59 0.17 0.06 -0.04 2.99 2.58 1piuB1 HIS 71 H 0.11 0.52 -0.22 -0.55 8.41 8.28 1piuB1 HIS 71 HA 0.01 -0.05 0.35 -0.75 4.63 4.20 1piuB1 HIS 71 HB2 -0.05 0.00 0.13 -0.04 3.26 3.30 1piuB1 HIS 71 HB3 -0.05 0.29 0.21 -0.04 3.20 3.62 1piuB1 HIS 71 HD2 -0.31 0.19 0.04 -0.04 6.97 6.84 1piuB1 HIS 71 HE1 -0.37 -0.07 -0.00 -0.04 7.75 7.26 1piuB1 ILE 72 H 0.11 0.47 -0.16 -0.55 8.25 8.13 1piuB1 ILE 72 HA -0.14 0.01 0.46 -0.75 4.18 3.76 1piuB1 ILE 72 HB 0.29 0.08 0.21 -0.04 1.89 2.42 1piuB1 ILE 72 HG12 -0.16 -0.02 0.04 -0.04 1.49 1.31 1piuB1 ILE 72 HG13 0.09 0.24 0.18 -0.04 1.21 1.69 1piuB1 ILE 72 HG23 0.22 -0.04 -0.14 -0.04 0.93 0.93 1piuB1 ILE 72 HD13 0.32 -0.02 -0.05 -0.04 0.88 1.09 1piuB1 PHE 73 H 0.30 0.69 -0.05 -0.55 8.34 8.73 1piuB1 PHE 73 HA 0.05 0.02 0.38 -0.75 4.62 4.30 1piuB1 PHE 73 HB2 -0.71 0.03 0.10 -0.04 3.15 2.52 1piuB1 PHE 73 HB3 -0.04 0.10 0.17 -0.04 3.06 3.25 1piuB1 PHE 73 HD2 -0.53 0.05 -0.12 -0.04 7.28 6.65 1piuB1 PHE 73 HE2 -0.23 0.00 -0.05 -0.04 7.38 7.06 1piuB1 PHE 73 HZ -0.13 -0.06 -0.03 -0.04 7.32 7.06 1piuB1 ILE 74 H 0.22 0.79 -0.01 -0.55 8.25 8.69 1piuB1 ILE 74 HA -0.11 -0.01 0.48 -0.75 4.18 3.78 1piuB1 ILE 74 HB 0.26 0.11 0.09 -0.04 1.89 2.31 1piuB1 ILE 74 HG12 0.03 0.00 -0.03 -0.04 1.49 1.45 1piuB1 ILE 74 HG13 -0.04 -0.07 0.04 -0.04 1.21 1.10 1piuB1 ILE 74 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 1piuB1 ILE 74 HD13 -0.14 -0.01 -0.02 -0.04 0.88 0.67 1piuB1 SER 75 H -0.07 0.62 -0.19 -0.55 8.46 8.28 1piuB1 SER 75 HA 0.11 -0.01 0.46 -0.75 4.49 4.30 1piuB1 SER 75 HB2 -0.11 0.14 0.17 -0.04 3.95 4.11 1piuB1 SER 75 HB3 0.26 -0.10 -0.02 -0.04 3.93 4.04 1piuB1 ASN 76 H 0.03 0.56 -0.15 -0.55 8.53 8.42 1piuB1 ASN 76 HA 0.04 -0.00 0.42 -0.75 4.76 4.46 1piuB1 ASN 76 HB2 0.09 0.11 0.13 -0.04 2.88 3.17 1piuB1 ASN 76 HB3 -0.15 0.14 0.15 -0.04 2.79 2.89 1piuB1 ASN 76 HD21 -0.03 0.14 -0.02 -0.04 7.03 7.08 1piuB1 ASN 76 HD22 -0.15 0.03 -0.11 -0.04 7.74 7.46 1piuB1 LEU 77 H -0.31 0.56 -0.15 -0.55 8.37 7.93 1piuB1 LEU 77 HA -0.32 -0.01 0.37 -0.75 4.35 3.64 1piuB1 LEU 77 HB2 -0.67 0.12 0.12 -0.04 1.64 1.17 1piuB1 LEU 77 HB3 -0.29 0.09 0.14 -0.04 1.64 1.54 1piuB1 LEU 77 HG -0.20 -0.03 -0.14 -0.04 1.64 1.23 1piuB1 LEU 77 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1piuB1 LEU 77 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1piuB1 LYS 78 H -0.11 0.61 -0.20 -0.55 8.42 8.17 1piuB1 LYS 78 HA -0.13 -0.02 0.39 -0.75 4.32 3.81 1piuB1 LYS 78 HB2 0.04 0.14 0.15 -0.04 1.87 2.15 1piuB1 LYS 78 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 1piuB1 LYS 78 HG2 -0.10 -0.07 0.01 -0.04 1.46 1.26 1piuB1 LYS 78 HG3 -0.07 0.22 0.11 -0.04 1.46 1.68 1piuB1 LYS 78 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1piuB1 LYS 78 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 1piuB1 LYS 78 HE2 0.02 0.07 -0.27 -0.04 2.99 2.77 1piuB1 LYS 78 HE3 0.09 -0.01 -0.04 -0.04 2.99 2.98 1piuB1 TYR 79 H -0.04 0.48 -0.30 -0.55 8.29 7.88 1piuB1 TYR 79 HA -0.26 0.01 0.49 -0.75 4.56 4.05 1piuB1 TYR 79 HB2 -0.63 0.06 0.13 -0.04 3.06 2.57 1piuB1 TYR 79 HB3 -0.49 0.16 0.18 -0.04 2.98 2.78 1piuB1 TYR 79 HD2 -0.49 0.01 0.04 -0.04 7.15 6.66 1piuB1 TYR 79 HE2 -0.36 -0.03 0.01 -0.04 6.85 6.43 1piuB1 GLN 80 H -0.29 0.57 -0.04 -0.55 8.47 8.16 1piuB1 GLN 80 HA -0.63 -0.01 0.40 -0.75 4.36 3.37 1piuB1 GLN 80 HB2 -0.62 0.11 0.14 -0.04 2.15 1.75 1piuB1 GLN 80 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.93 1piuB1 GLN 80 HG2 -0.16 -0.06 0.01 -0.04 2.40 2.16 1piuB1 GLN 80 HG3 -0.22 0.29 0.10 -0.04 2.39 2.51 1piuB1 GLN 80 HE21 0.13 -0.01 -0.15 -0.04 6.97 6.90 1piuB1 GLN 80 HE22 0.14 -0.03 -0.16 -0.04 7.69 7.60 1piuB1 THR 81 H -0.43 0.64 -0.16 -0.55 8.28 7.78 1piuB1 THR 81 HA -0.17 -0.02 0.36 -0.75 4.39 3.80 1piuB1 THR 81 HB -0.11 0.13 0.10 -0.04 4.32 4.40 1piuB1 THR 81 HG23 0.17 -0.02 -0.06 -0.04 1.22 1.27 1piuB1 LEU 82 H -0.15 0.51 -0.25 -0.55 8.37 7.93 1piuB1 LEU 82 HA -0.03 0.00 0.41 -0.75 4.35 3.99 1piuB1 LEU 82 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 1piuB1 LEU 82 HB3 -0.15 0.17 0.23 -0.04 1.64 1.85 1piuB1 LEU 82 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 1piuB1 LEU 82 HD13 -0.07 -0.04 -0.27 -0.04 0.93 0.51 1piuB1 LEU 82 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1piuB1 LEU 83 H -0.33 0.60 -0.09 -0.55 8.37 8.00 1piuB1 LEU 83 HA -0.10 -0.03 0.39 -0.75 4.35 3.86 1piuB1 LEU 83 HB2 -0.49 0.15 0.14 -0.04 1.64 1.40 1piuB1 LEU 83 HB3 -0.17 -0.06 0.01 -0.04 1.64 1.38 1piuB1 LEU 83 HG -1.08 0.29 0.07 -0.04 1.64 0.88 1piuB1 LEU 83 HD13 -1.33 -0.02 -0.08 -0.04 0.93 -0.53 1piuB1 LEU 83 HD23 -0.33 -0.04 -0.03 -0.04 0.89 0.45 1piuB1 GLU 84 H 0.12 0.62 -0.12 -0.55 8.60 8.68 1piuB1 GLU 84 HA 0.22 0.01 0.44 -0.75 4.29 4.21 1piuB1 GLU 84 HB2 0.24 0.06 0.04 -0.04 2.09 2.39 1piuB1 GLU 84 HB3 0.24 0.01 0.01 -0.04 1.99 2.21 1piuB1 GLU 84 HG2 0.55 0.30 0.03 -0.04 2.34 3.17 1piuB1 GLU 84 HG3 0.79 -0.04 -0.17 -0.04 2.34 2.88 1piuB1 SER 85 H 0.04 0.55 -0.21 -0.55 8.46 8.29 1piuB1 SER 85 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 1piuB1 SER 85 HB2 -0.00 0.22 0.20 -0.04 3.95 4.32 1piuB1 SER 85 HB3 -0.02 -0.08 0.03 -0.04 3.93 3.83 1piuB1 ILE 86 H -0.01 0.41 -0.23 -0.55 8.25 7.87 1piuB1 ILE 86 HA -0.08 0.03 0.51 -0.75 4.18 3.89 1piuB1 ILE 86 HB 0.02 0.13 0.15 -0.04 1.89 2.16 1piuB1 ILE 86 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 1piuB1 ILE 86 HG13 -0.01 0.12 0.04 -0.04 1.21 1.31 1piuB1 ILE 86 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 1piuB1 ILE 86 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1piuB1 GLN 87 H 0.02 0.60 -0.03 -0.55 8.47 8.52 1piuB1 GLN 87 HA -0.15 -0.03 0.39 -0.75 4.36 3.82 1piuB1 GLN 87 HB2 0.09 0.07 0.15 -0.04 2.15 2.41 1piuB1 GLN 87 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 1piuB1 GLN 87 HG2 0.18 0.12 0.05 -0.04 2.40 2.71 1piuB1 GLN 87 HG3 0.30 -0.04 -0.04 -0.04 2.39 2.57 1piuB1 GLN 87 HE21 0.38 -0.03 -0.02 -0.04 6.97 7.25 1piuB1 GLN 87 HE22 0.44 0.01 -0.03 -0.04 7.69 8.08 1piuB1 GLY 88 H -0.09 0.39 -0.47 -0.55 8.43 7.70 1piuB1 GLY 88 HA2 -0.20 0.12 0.51 -0.51 4.01 3.93 1piuB1 GLY 88 HA3 -0.12 0.02 0.24 -0.51 4.01 3.64 1piuB1 ARG 89 H -0.17 0.27 -0.09 -0.55 8.46 7.91 1piuB1 ARG 89 HA -0.17 0.17 0.84 -0.75 4.34 4.42 1piuB1 ARG 89 HB2 -0.13 -0.05 0.04 -0.04 1.90 1.72 1piuB1 ARG 89 HB3 -0.12 0.01 0.05 -0.04 1.80 1.70 1piuB1 ARG 89 HG2 -0.15 0.17 0.22 -0.04 1.67 1.87 1piuB1 ARG 89 HG3 -0.20 -0.02 -0.04 -0.04 1.67 1.37 1piuB1 ARG 89 HD2 -0.10 -0.02 0.01 -0.04 3.22 3.07 1piuB1 ARG 89 HD3 -0.10 -0.04 -0.02 -0.04 3.22 3.03 1piuB1 SER 90 H -0.33 0.59 0.12 -0.55 8.46 8.30 1piuB1 SER 90 HA -0.43 -0.03 0.34 -0.75 4.49 3.61 1piuB1 SER 90 HB2 -0.78 0.09 0.05 -0.04 3.95 3.27 1piuB1 SER 90 HB3 -2.15 -0.09 -0.03 -0.04 3.93 1.62 1piuB1 PRO 91 HA -0.28 0.01 0.45 -0.51 4.44 4.12 1piuB1 PRO 91 HB2 -0.72 0.09 0.03 -0.04 2.28 1.63 1piuB1 PRO 91 HB3 -1.08 -0.03 0.06 -0.04 2.02 0.93 1piuB1 PRO 91 HG2 -1.28 0.16 0.05 -0.04 2.03 0.92 1piuB1 PRO 91 HG3 -0.79 -0.05 0.02 -0.04 2.03 1.16 1piuB1 PRO 91 HD2 -0.48 0.29 -0.27 -0.04 3.68 3.18 1piuB1 PRO 91 HD3 -0.46 0.03 0.07 -0.04 3.65 3.25 1piuB1 ASN 92 H -0.30 0.28 -0.31 -0.55 8.53 7.66 1piuB1 ASN 92 HA -0.13 -0.00 0.41 -0.75 4.76 4.28 1piuB1 ASN 92 HB2 -0.16 0.17 0.17 -0.04 2.88 3.01 1piuB1 ASN 92 HB3 -0.11 -0.01 -0.02 -0.04 2.79 2.61 1piuB1 ASN 92 HD21 -0.10 -0.02 0.07 -0.04 7.03 6.94 1piuB1 ASN 92 HD22 -0.12 0.08 0.08 -0.04 7.74 7.73 1piuB1 VAL 93 H -0.18 0.53 0.04 -0.55 8.24 8.09 1piuB1 VAL 93 HA -0.10 0.05 0.37 -0.75 4.13 3.70 1piuB1 VAL 93 HB -0.16 -0.01 0.03 -0.04 2.12 1.94 1piuB1 VAL 93 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.73 1piuB1 VAL 93 HG23 -0.11 0.01 0.02 -0.04 0.95 0.83 1piuB1 ALA 94 H -0.16 0.61 -0.17 -0.55 8.40 8.13 1piuB1 ALA 94 HA -0.01 0.10 0.58 -0.75 4.34 4.25 1piuB1 ALA 94 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1piuB1 LEU 95 H -0.05 0.56 0.01 -0.55 8.37 8.35 1piuB1 LEU 95 HA 0.04 0.15 0.87 -0.75 4.35 4.65 1piuB1 LEU 95 HB2 0.05 0.15 0.13 -0.04 1.64 1.92 1piuB1 LEU 95 HB3 0.22 -0.10 0.02 -0.04 1.64 1.74 1piuB1 LEU 95 HG 0.05 0.02 0.04 -0.04 1.64 1.71 1piuB1 LEU 95 HD13 0.23 -0.02 -0.01 -0.04 0.93 1.08 1piuB1 LEU 95 HD23 0.03 0.00 -0.17 -0.04 0.89 0.72 1piuB1 LEU 96 H -0.03 0.41 0.10 -0.55 8.37 8.30 1piuB1 LEU 96 HA 0.03 -0.07 0.40 -0.75 4.35 3.96 1piuB1 LEU 96 HB2 -0.06 0.54 0.28 -0.04 1.64 2.36 1piuB1 LEU 96 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.49 1piuB1 LEU 96 HG 0.02 -0.03 0.04 -0.04 1.64 1.63 1piuB1 LEU 96 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 1piuB1 LEU 96 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.79 1piuB1 PRO 97 HA -0.36 0.07 0.47 -0.51 4.44 4.11 1piuB1 PRO 97 HB2 0.08 0.04 -0.09 -0.04 2.28 2.27 1piuB1 PRO 97 HB3 -0.24 -0.03 0.06 -0.04 2.02 1.77 1piuB1 PRO 97 HG2 -0.08 0.15 0.02 -0.04 2.03 2.07 1piuB1 PRO 97 HG3 -0.28 -0.04 -0.02 -0.04 2.03 1.65 1piuB1 PRO 97 HD2 -0.02 0.16 -0.54 -0.04 3.68 3.24 1piuB1 PRO 97 HD3 -0.08 0.18 -0.04 -0.04 3.65 3.67 1piuB1 LEU 98 H 0.09 0.46 -0.44 -0.55 8.37 7.93 1piuB1 LEU 98 HA 0.20 0.23 0.95 -0.75 4.35 4.98 1piuB1 LEU 98 HB2 0.00 0.11 0.07 -0.04 1.64 1.78 1piuB1 LEU 98 HB3 -0.42 -0.20 0.12 -0.04 1.64 1.10 1piuB1 LEU 98 HG 0.05 0.05 -0.18 -0.04 1.64 1.53 1piuB1 LEU 98 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.73 1piuB1 LEU 98 HD23 0.10 0.01 -0.07 -0.04 0.89 0.90 1piuB1 ILE 99 H 0.12 0.28 -0.02 -0.55 8.25 8.08 1piuB1 ILE 99 HA -0.08 0.16 0.70 -0.75 4.18 4.21 1piuB1 ILE 99 HB 0.04 0.10 0.14 -0.04 1.89 2.12 1piuB1 ILE 99 HG12 -0.16 -0.06 -0.06 -0.04 1.49 1.17 1piuB1 ILE 99 HG13 0.19 0.16 -0.05 -0.04 1.21 1.47 1piuB1 ILE 99 HG23 -0.09 -0.06 -0.09 -0.04 0.93 0.65 1piuB1 ILE 99 HD13 0.07 -0.03 -0.23 -0.04 0.88 0.65 1piuB1 SER 100 H -0.11 0.61 0.28 -0.55 8.46 8.70 1piuB1 SER 100 HA 0.02 0.22 0.86 -0.75 4.49 4.84 1piuB1 SER 100 HB2 0.03 -0.09 0.02 -0.04 3.95 3.88 1piuB1 SER 100 HB3 0.08 0.10 -0.53 -0.04 3.93 3.54 1piuB1 ILE 101 H -0.08 0.13 0.13 -0.55 8.25 7.88 1piuB1 ILE 101 HA -0.03 0.29 0.91 -0.75 4.18 4.59 1piuB1 ILE 101 HB -0.01 -0.17 0.11 -0.04 1.89 1.78 1piuB1 ILE 101 HG12 -0.11 0.14 0.14 -0.04 1.49 1.62 1piuB1 ILE 101 HG13 -0.07 -0.32 0.10 -0.04 1.21 0.88 1piuB1 ILE 101 HG23 -0.02 0.11 -0.15 -0.04 0.93 0.83 1piuB1 ILE 101 HD13 0.12 0.00 0.01 -0.04 0.88 0.97 1piuB1 PRO 102 HA -0.03 0.11 0.45 -0.51 4.44 4.46 1piuB1 PRO 102 HB2 -0.23 0.14 0.13 -0.04 2.28 2.27 1piuB1 PRO 102 HB3 -0.12 0.16 0.19 -0.04 2.02 2.21 1piuB1 PRO 102 HG2 -0.07 -0.08 0.21 -0.04 2.03 2.05 1piuB1 PRO 102 HG3 -0.10 0.07 0.17 -0.04 2.03 2.12 1piuB1 PRO 102 HD2 -0.04 0.14 0.30 -0.04 3.68 4.03 1piuB1 PRO 102 HD3 -0.06 0.21 0.19 -0.04 3.65 3.96 1piuB1 GLU 103 H 0.03 0.14 -0.00 -0.55 8.60 8.21 1piuB1 GLU 103 HA 0.21 0.14 0.40 -0.75 4.29 4.29 1piuB1 GLU 103 HB2 0.24 -0.03 -0.04 -0.04 2.09 2.22 1piuB1 GLU 103 HB3 0.13 0.10 0.12 -0.04 1.99 2.30 1piuB1 GLU 103 HG2 0.20 0.02 -0.04 -0.04 2.34 2.48 1piuB1 GLU 103 HG3 0.35 0.12 0.01 -0.04 2.34 2.77 1piuB1 LEU 104 H -0.01 0.15 -0.27 -0.55 8.37 7.69 1piuB1 LEU 104 HA -0.21 0.06 0.50 -0.75 4.35 3.95 1piuB1 LEU 104 HB2 -0.49 -0.07 0.10 -0.04 1.64 1.15 1piuB1 LEU 104 HB3 -0.22 0.14 0.14 -0.04 1.64 1.67 1piuB1 LEU 104 HG -0.20 0.05 -0.14 -0.04 1.64 1.31 1piuB1 LEU 104 HD13 -0.58 -0.02 0.05 -0.04 0.93 0.33 1piuB1 LEU 104 HD23 -0.67 0.03 0.01 -0.04 0.89 0.21 1piuB1 GLU 105 H 0.01 0.34 -0.10 -0.55 8.60 8.30 1piuB1 GLU 105 HA 0.03 0.06 0.41 -0.75 4.29 4.04 1piuB1 GLU 105 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 1piuB1 GLU 105 HB3 0.04 0.06 0.14 -0.04 1.99 2.19 1piuB1 GLU 105 HG2 0.06 -0.05 -0.21 -0.04 2.34 2.10 1piuB1 GLU 105 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1piuB1 THR 106 H 0.16 0.53 -0.07 -0.55 8.28 8.35 1piuB1 THR 106 HA 0.12 0.07 0.48 -0.75 4.39 4.31 1piuB1 THR 106 HB 0.37 0.05 0.08 -0.04 4.32 4.78 1piuB1 THR 106 HG23 0.13 -0.01 -0.07 -0.04 1.22 1.24 1piuB1 TRP 107 H 0.34 0.42 -0.25 -0.55 7.97 7.94 1piuB1 TRP 107 HA 0.15 0.03 0.43 -0.75 4.62 4.47 1piuB1 TRP 107 HB2 0.18 0.09 0.17 -0.04 3.23 3.62 1piuB1 TRP 107 HB3 0.04 0.06 0.22 -0.04 3.23 3.51 1piuB1 TRP 107 HD1 0.07 0.00 -0.05 -0.04 7.22 7.20 1piuB1 TRP 107 HE1 -0.26 -0.01 -0.05 -0.04 10.20 9.84 1piuB1 TRP 107 HE3 0.14 0.00 -0.03 -0.04 7.59 7.66 1piuB1 TRP 107 HZ2 -0.21 0.02 -0.18 -0.04 7.44 7.02 1piuB1 TRP 107 HZ3 0.15 0.10 -0.21 -0.04 7.13 7.14 1piuB1 TRP 107 HH2 0.22 0.04 -0.13 -0.04 7.19 7.29 1piuB1 VAL 108 H 0.10 0.57 -0.16 -0.55 8.24 8.20 1piuB1 VAL 108 HA -0.03 -0.01 0.35 -0.75 4.13 3.69 1piuB1 VAL 108 HB 0.02 0.17 0.11 -0.04 2.12 2.37 1piuB1 VAL 108 HG13 -0.12 -0.01 -0.23 -0.04 0.97 0.57 1piuB1 VAL 108 HG23 0.22 0.04 0.03 -0.04 0.95 1.19 1piuB1 GLU 109 H -0.01 0.42 -0.24 -0.55 8.60 8.23 1piuB1 GLU 109 HA -0.09 0.03 0.49 -0.75 4.29 3.97 1piuB1 GLU 109 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1piuB1 GLU 109 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.95 1piuB1 GLU 109 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 1piuB1 GLU 109 HG3 0.01 0.37 0.12 -0.04 2.34 2.81 1piuB1 THR 110 H -0.05 0.54 -0.20 -0.55 8.28 8.03 1piuB1 THR 110 HA 0.08 0.02 0.51 -0.75 4.39 4.25 1piuB1 THR 110 HB 0.06 0.08 0.19 -0.04 4.32 4.60 1piuB1 THR 110 HG23 0.24 -0.01 -0.05 -0.04 1.22 1.36 1piuB1 TRP 111 H -0.48 0.82 0.03 -0.55 7.97 7.80 1piuB1 TRP 111 HA -0.61 0.00 0.42 -0.75 4.62 3.68 1piuB1 TRP 111 HB2 -2.03 -0.03 0.05 -0.04 3.23 1.19 1piuB1 TRP 111 HB3 -0.92 0.07 0.19 -0.04 3.23 2.54 1piuB1 TRP 111 HD1 -1.31 -0.04 0.00 -0.04 7.22 5.83 1piuB1 TRP 111 HE1 -0.31 -0.03 -0.05 -0.04 10.20 9.77 1piuB1 TRP 111 HE3 -0.36 -0.02 -0.03 -0.04 7.59 7.14 1piuB1 TRP 111 HZ2 0.08 -0.02 -0.06 -0.04 7.44 7.40 1piuB1 TRP 111 HZ3 0.08 -0.02 -0.04 -0.04 7.13 7.11 1piuB1 TRP 111 HH2 0.10 -0.03 -0.05 -0.04 7.19 7.17 1piuB1 ALA 112 H -0.30 0.63 -0.14 -0.55 8.40 8.04 1piuB1 ALA 112 HA -0.52 0.12 0.46 -0.75 4.34 3.65 1piuB1 ALA 112 HB3 -0.28 0.05 0.16 -0.04 1.41 1.30 1piuB1 PHE 113 H 0.04 0.52 -0.18 -0.55 8.34 8.17 1piuB1 PHE 113 HA -0.11 -0.02 0.44 -0.75 4.62 4.18 1piuB1 PHE 113 HB2 -0.06 0.03 0.18 -0.04 3.15 3.25 1piuB1 PHE 113 HB3 -0.05 0.14 0.22 -0.04 3.06 3.33 1piuB1 PHE 113 HD2 -0.00 0.03 0.01 -0.04 7.28 7.27 1piuB1 PHE 113 HE2 0.13 -0.00 -0.02 -0.04 7.38 7.45 1piuB1 PHE 113 HZ 0.20 -0.01 -0.01 -0.04 7.32 7.45 1piuB1 SER 114 H -0.01 0.61 -0.22 -0.55 8.46 8.30 1piuB1 SER 114 HA -0.36 -0.02 0.41 -0.75 4.49 3.77 1piuB1 SER 114 HB2 0.18 0.01 0.11 -0.04 3.95 4.21 1piuB1 SER 114 HB3 0.10 0.24 0.21 -0.04 3.93 4.44 1piuB1 GLU 115 H -0.24 0.50 -0.32 -0.55 8.60 7.99 1piuB1 GLU 115 HA -0.36 -0.04 0.47 -0.75 4.29 3.60 1piuB1 GLU 115 HB2 -0.22 0.27 0.03 -0.04 2.09 2.13 1piuB1 GLU 115 HB3 -0.09 -0.11 -0.12 -0.04 1.99 1.63 1piuB1 GLU 115 HG2 -0.23 0.38 0.09 -0.04 2.34 2.54 1piuB1 GLU 115 HG3 -0.35 0.12 -0.09 -0.04 2.34 1.97 1piuB1 THR 116 H -0.27 0.51 -0.09 -0.55 8.28 7.88 1piuB1 THR 116 HA -0.12 0.00 0.48 -0.75 4.39 4.00 1piuB1 THR 116 HB -0.11 -0.09 0.11 -0.04 4.32 4.18 1piuB1 THR 116 HG23 -0.10 0.05 0.07 -0.04 1.22 1.20 1piuB1 ILE 117 H -0.49 0.44 -0.32 -0.55 8.25 7.33 1piuB1 ILE 117 HA -0.40 -0.00 0.50 -0.75 4.18 3.53 1piuB1 ILE 117 HB -0.58 0.25 0.19 -0.04 1.89 1.71 1piuB1 ILE 117 HG12 -1.05 0.21 0.08 -0.04 1.49 0.68 1piuB1 ILE 117 HG13 -0.76 0.00 0.07 -0.04 1.21 0.48 1piuB1 ILE 117 HG23 -1.16 -0.02 0.02 -0.04 0.93 -0.27 1piuB1 ILE 117 HD13 -0.48 -0.02 0.03 -0.04 0.88 0.36 1piuB1 HIS 118 H -0.21 0.41 -0.14 -0.55 8.41 7.92 1piuB1 HIS 118 HA -0.05 0.01 0.43 -0.75 4.63 4.26 1piuB1 HIS 118 HB2 0.06 0.19 0.18 -0.04 3.26 3.66 1piuB1 HIS 118 HB3 0.08 -0.08 0.02 -0.04 3.20 3.19 1piuB1 HIS 118 HD2 0.09 -0.09 -0.09 -0.04 6.97 6.84 1piuB1 HIS 118 HE1 0.14 -0.03 -0.04 -0.04 7.75 7.77 1piuB1 SER 119 H 0.05 0.53 -0.16 -0.55 8.46 8.33 1piuB1 SER 119 HA 0.30 -0.01 0.40 -0.75 4.49 4.43 1piuB1 SER 119 HB2 0.00 0.14 0.12 -0.04 3.95 4.17 1piuB1 SER 119 HB3 0.06 -0.06 -0.00 -0.04 3.93 3.89 1piuB1 ARG 120 H -0.05 0.55 -0.24 -0.55 8.46 8.16 1piuB1 ARG 120 HA 0.01 -0.02 0.42 -0.75 4.34 4.01 1piuB1 ARG 120 HB2 -0.16 0.18 0.23 -0.04 1.90 2.11 1piuB1 ARG 120 HB3 -0.08 -0.11 0.07 -0.04 1.80 1.63 1piuB1 ARG 120 HG2 -0.05 -0.08 0.06 -0.04 1.67 1.55 1piuB1 ARG 120 HG3 -0.09 0.25 0.13 -0.04 1.67 1.93 1piuB1 ARG 120 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1piuB1 ARG 120 HD3 -0.16 0.02 0.02 -0.04 3.22 3.05 1piuB1 SER 121 H -0.05 0.53 -0.23 -0.55 8.46 8.16 1piuB1 SER 121 HA 0.09 -0.04 0.45 -0.75 4.49 4.23 1piuB1 SER 121 HB2 0.19 -0.07 0.08 -0.04 3.95 4.10 1piuB1 SER 121 HB3 0.07 0.10 0.14 -0.04 3.93 4.20 1piuB1 TYR 122 H 0.05 0.54 -0.18 -0.55 8.29 8.16 1piuB1 TYR 122 HA 0.09 -0.01 0.43 -0.75 4.56 4.31 1piuB1 TYR 122 HB2 0.12 0.17 0.16 -0.04 3.06 3.47 1piuB1 TYR 122 HB3 0.09 -0.07 0.02 -0.04 2.98 2.98 1piuB1 TYR 122 HD2 0.08 -0.03 -0.07 -0.04 7.15 7.09 1piuB1 TYR 122 HE2 0.11 -0.01 -0.11 -0.04 6.85 6.79 1piuB1 THR 123 H 0.22 0.47 -0.26 -0.55 8.28 8.17 1piuB1 THR 123 HA 0.42 -0.03 0.43 -0.75 4.39 4.46 1piuB1 THR 123 HB 0.13 0.22 0.18 -0.04 4.32 4.81 1piuB1 THR 123 HG23 0.14 -0.02 -0.14 -0.04 1.22 1.16 1piuB1 HIS 124 H 0.21 0.48 -0.18 -0.55 8.41 8.39 1piuB1 HIS 124 HA 0.06 -0.01 0.34 -0.75 4.63 4.26 1piuB1 HIS 124 HB2 0.04 -0.00 0.08 -0.04 3.26 3.33 1piuB1 HIS 124 HB3 0.05 0.21 0.15 -0.04 3.20 3.57 1piuB1 HIS 124 HD2 0.06 -0.01 -0.12 -0.04 6.97 6.85 1piuB1 HIS 124 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 1piuB1 ILE 125 H 0.13 0.53 -0.21 -0.55 8.25 8.15 1piuB1 ILE 125 HA -0.10 0.01 0.39 -0.75 4.18 3.73 1piuB1 ILE 125 HB 0.14 0.10 0.16 -0.04 1.89 2.25 1piuB1 ILE 125 HG12 0.04 -0.10 -0.07 -0.04 1.49 1.32 1piuB1 ILE 125 HG13 0.09 0.20 0.01 -0.04 1.21 1.46 1piuB1 ILE 125 HG23 0.10 -0.03 -0.17 -0.04 0.93 0.79 1piuB1 ILE 125 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.89 1piuB1 ILE 126 H 0.06 0.75 0.02 -0.55 8.25 8.52 1piuB1 ILE 126 HA -0.09 -0.02 0.34 -0.75 4.18 3.66 1piuB1 ILE 126 HB -0.02 0.10 0.17 -0.04 1.89 2.10 1piuB1 ILE 126 HG12 -0.20 -0.06 0.01 -0.04 1.49 1.20 1piuB1 ILE 126 HG13 -0.03 0.13 0.10 -0.04 1.21 1.38 1piuB1 ILE 126 HG23 -0.34 -0.03 -0.08 -0.04 0.93 0.43 1piuB1 ILE 126 HD13 -0.41 -0.02 -0.10 -0.04 0.88 0.30 1piuB1 ARG 127 H 0.04 0.77 -0.19 -0.55 8.46 8.53 1piuB1 ARG 127 HA 0.02 -0.10 0.50 -0.75 4.34 4.01 1piuB1 ARG 127 HB2 0.06 0.20 0.10 -0.04 1.90 2.22 1piuB1 ARG 127 HB3 0.05 -0.04 0.03 -0.04 1.80 1.79 1piuB1 ARG 127 HG2 0.11 -0.14 0.05 -0.04 1.67 1.65 1piuB1 ARG 127 HG3 0.15 0.12 0.02 -0.04 1.67 1.91 1piuB1 ARG 127 HD2 0.06 -0.01 0.02 -0.04 3.22 3.25 1piuB1 ARG 127 HD3 0.09 -0.04 -0.00 -0.04 3.22 3.22 1piuB1 ASN 128 H -0.07 0.47 -0.36 -0.55 8.53 8.02 1piuB1 ASN 128 HA -0.04 0.16 0.88 -0.75 4.76 5.01 1piuB1 ASN 128 HB2 -0.17 0.12 0.15 -0.04 2.88 2.94 1piuB1 ASN 128 HB3 -0.09 -0.08 0.18 -0.04 2.79 2.76 1piuB1 ASN 128 HD21 -0.07 -0.08 -0.01 -0.04 7.03 6.83 1piuB1 ASN 128 HD22 -0.26 0.69 0.15 -0.04 7.74 8.27 1piuB1 ILE 129 H -0.08 0.18 -0.28 -0.55 8.25 7.52 1piuB1 ILE 129 HA -0.07 0.15 0.94 -0.75 4.18 4.44 1piuB1 ILE 129 HB -0.36 -0.01 0.02 -0.04 1.89 1.51 1piuB1 ILE 129 HG12 -0.15 0.14 0.04 -0.04 1.49 1.48 1piuB1 ILE 129 HG13 -0.29 0.01 -0.18 -0.04 1.21 0.71 1piuB1 ILE 129 HG23 -0.14 0.00 -0.32 -0.04 0.93 0.43 1piuB1 ILE 129 HD13 -0.27 -0.03 -0.12 -0.04 0.88 0.42 1piuB1 VAL 130 H -0.08 0.18 0.18 -0.55 8.24 7.97 1piuB1 VAL 130 HA -0.00 0.32 1.04 -0.75 4.13 4.74 1piuB1 VAL 130 HB -0.02 0.02 0.01 -0.04 2.12 2.10 1piuB1 VAL 130 HG13 -0.16 0.02 -0.13 -0.04 0.97 0.66 1piuB1 VAL 130 HG23 -0.07 -0.10 -0.15 -0.04 0.95 0.59 1piuB1 ASN 131 H -0.02 0.12 0.11 -0.55 8.53 8.19 1piuB1 ASN 131 HA 0.01 0.10 0.39 -0.75 4.76 4.50 1piuB1 ASN 131 HB2 0.00 -0.02 -0.21 -0.04 2.88 2.61 1piuB1 ASN 131 HB3 0.01 0.17 0.00 -0.04 2.79 2.93 1piuB1 ASN 131 HD21 0.01 -0.03 0.04 -0.04 7.03 7.02 1piuB1 ASN 131 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1piuB1 ASP 132 H -0.00 -0.05 -0.65 -0.55 8.40 7.15 1piuB1 ASP 132 HA 0.03 0.11 0.47 -0.75 4.63 4.48 1piuB1 ASP 132 HB2 0.02 0.20 -0.12 -0.04 2.71 2.77 1piuB1 ASP 132 HB3 0.01 0.00 0.04 -0.04 2.70 2.72 1piuB1 PRO 133 HA -0.10 0.05 0.35 -0.51 4.44 4.23 1piuB1 PRO 133 HB2 0.25 0.04 0.02 -0.04 2.28 2.54 1piuB1 PRO 133 HB3 0.29 0.06 0.01 -0.04 2.02 2.34 1piuB1 PRO 133 HG2 0.11 0.12 0.03 -0.04 2.03 2.25 1piuB1 PRO 133 HG3 0.04 0.06 -0.06 -0.04 2.03 2.03 1piuB1 PRO 133 HD2 0.06 0.18 0.01 -0.04 3.68 3.89 1piuB1 PRO 133 HD3 0.03 0.06 -0.08 -0.04 3.65 3.61 1piuB1 SER 134 H 0.11 0.17 -0.26 -0.55 8.46 7.94 1piuB1 SER 134 HA 0.23 0.03 0.33 -0.75 4.49 4.32 1piuB1 SER 134 HB2 0.06 0.04 0.02 -0.04 3.95 4.03 1piuB1 SER 134 HB3 0.07 0.04 -0.01 -0.04 3.93 3.99 1piuB1 VAL 135 H 0.03 0.39 -0.17 -0.55 8.24 7.94 1piuB1 VAL 135 HA 0.03 0.04 0.40 -0.75 4.13 3.85 1piuB1 VAL 135 HB 0.00 0.06 0.09 -0.04 2.12 2.24 1piuB1 VAL 135 HG13 0.02 0.00 -0.08 -0.04 0.97 0.88 1piuB1 VAL 135 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 1piuB1 VAL 136 H -0.08 0.21 -0.16 -0.55 8.24 7.66 1piuB1 VAL 136 HA -0.07 0.06 0.42 -0.75 4.13 3.78 1piuB1 VAL 136 HB -0.46 0.10 0.17 -0.04 2.12 1.89 1piuB1 VAL 136 HG13 -0.31 -0.00 -0.12 -0.04 0.97 0.50 1piuB1 VAL 136 HG23 -0.13 -0.00 0.00 -0.04 0.95 0.77 1piuB1 PHE 137 H -0.10 0.53 0.00 -0.55 8.34 8.22 1piuB1 PHE 137 HA 0.00 0.05 0.40 -0.75 4.62 4.32 1piuB1 PHE 137 HB2 0.01 -0.00 0.04 -0.04 3.15 3.16 1piuB1 PHE 137 HB3 0.00 0.01 -0.03 -0.04 3.06 3.00 1piuB1 PHE 137 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.05 1piuB1 PHE 137 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 1piuB1 PHE 137 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 1piuB1 ASP 138 H 0.12 0.66 -0.11 -0.55 8.40 8.53 1piuB1 ASP 138 HA 0.08 0.04 0.50 -0.75 4.63 4.49 1piuB1 ASP 138 HB2 0.05 0.11 0.13 -0.04 2.71 2.96 1piuB1 ASP 138 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 1piuB1 ASP 139 H 0.04 0.47 -0.19 -0.55 8.40 8.17 1piuB1 ASP 139 HA 0.04 -0.03 0.36 -0.75 4.63 4.25 1piuB1 ASP 139 HB2 0.03 0.12 0.16 -0.04 2.71 2.98 1piuB1 ASP 139 HB3 0.03 0.13 0.08 -0.04 2.70 2.90 1piuB1 ILE 140 H 0.06 0.32 -0.54 -0.55 8.25 7.53 1piuB1 ILE 140 HA 0.04 0.00 0.41 -0.75 4.18 3.89 1piuB1 ILE 140 HB 0.09 0.20 0.14 -0.04 1.89 2.28 1piuB1 ILE 140 HG12 0.00 -0.06 0.06 -0.04 1.49 1.46 1piuB1 ILE 140 HG13 0.01 0.27 0.10 -0.04 1.21 1.55 1piuB1 ILE 140 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1piuB1 ILE 140 HD13 0.08 -0.04 -0.03 -0.04 0.88 0.86 1piuB1 VAL 141 H 0.05 0.30 -0.12 -0.55 8.24 7.92 1piuB1 VAL 141 HA 0.02 0.03 0.38 -0.75 4.13 3.81 1piuB1 VAL 141 HB 0.03 0.11 0.15 -0.04 2.12 2.37 1piuB1 VAL 141 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.85 1piuB1 VAL 141 HG23 0.03 0.01 0.07 -0.04 0.95 1.03 1piuB1 THR 142 H 0.03 0.24 -0.17 -0.55 8.28 7.84 1piuB1 THR 142 HA 0.01 0.24 0.88 -0.75 4.39 4.77 1piuB1 THR 142 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1piuB1 THR 142 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 1piuB1 ASN 143 H 0.03 0.67 -0.04 -0.55 8.53 8.65 1piuB1 ASN 143 HA 0.01 -0.06 0.43 -0.75 4.76 4.39 1piuB1 ASN 143 HB2 0.06 0.24 0.19 -0.04 2.88 3.33 1piuB1 ASN 143 HB3 0.05 -0.02 0.18 -0.04 2.79 2.96 1piuB1 ASN 143 HD21 0.21 0.00 -0.00 -0.04 7.03 7.19 1piuB1 ASN 143 HD22 0.12 0.07 0.02 -0.04 7.74 7.90 1piuB1 GLU 144 H -0.03 0.12 0.26 -0.55 8.60 8.40 1piuB1 GLU 144 HA -0.03 0.18 0.38 -0.75 4.29 4.07 1piuB1 GLU 144 HB2 -0.07 -0.09 0.15 -0.04 2.09 2.04 1piuB1 GLU 144 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.89 1piuB1 GLU 144 HG2 -0.02 0.07 0.09 -0.04 2.34 2.44 1piuB1 GLU 144 HG3 -0.02 0.02 0.14 -0.04 2.34 2.44 1piuB1 GLN 145 H -0.24 0.07 -0.10 -0.55 8.47 7.65 1piuB1 GLN 145 HA -0.16 0.10 0.33 -0.75 4.36 3.88 1piuB1 GLN 145 HB2 -0.97 -0.02 0.00 -0.04 2.15 1.12 1piuB1 GLN 145 HB3 -0.68 0.03 -0.01 -0.04 2.02 1.32 1piuB1 GLN 145 HG2 -0.55 -0.06 0.03 -0.04 2.40 1.78 1piuB1 GLN 145 HG3 -1.88 0.04 0.01 -0.04 2.39 0.51 1piuB1 GLN 145 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.82 1piuB1 GLN 145 HE22 -0.13 0.00 -0.03 -0.04 7.69 7.50 1piuB1 ILE 146 H 0.01 0.10 -0.48 -0.55 8.25 7.33 1piuB1 ILE 146 HA 0.06 0.08 0.64 -0.75 4.18 4.20 1piuB1 ILE 146 HB 0.07 0.16 0.11 -0.04 1.89 2.19 1piuB1 ILE 146 HG12 0.13 -0.00 -0.02 -0.04 1.49 1.55 1piuB1 ILE 146 HG13 0.34 -0.10 -0.07 -0.04 1.21 1.34 1piuB1 ILE 146 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.84 1piuB1 ILE 146 HD13 0.16 0.03 -0.07 -0.04 0.88 0.95 1piuB1 GLN 147 H 0.02 0.82 0.01 -0.55 8.47 8.78 1piuB1 GLN 147 HA 0.02 -0.13 0.38 -0.75 4.36 3.88 1piuB1 GLN 147 HB2 0.00 0.11 0.03 -0.04 2.15 2.25 1piuB1 GLN 147 HB3 0.01 -0.09 0.16 -0.04 2.02 2.06 1piuB1 GLN 147 HG2 0.02 0.06 -0.14 -0.04 2.40 2.30 1piuB1 GLN 147 HG3 0.01 0.29 -0.00 -0.04 2.39 2.65 1piuB1 GLN 147 HE21 0.02 -0.16 -0.04 -0.04 6.97 6.75 1piuB1 GLN 147 HE22 0.03 0.46 0.07 -0.04 7.69 8.21 1piuB1 LYS 148 H 0.01 0.52 0.29 -0.55 8.42 8.68 1piuB1 LYS 148 HA -0.00 0.17 0.79 -0.75 4.32 4.53 1piuB1 LYS 148 HB2 0.00 0.02 0.03 -0.04 1.87 1.88 1piuB1 LYS 148 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 1piuB1 LYS 148 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 1piuB1 LYS 148 HG3 -0.01 0.20 -0.42 -0.04 1.46 1.19 1piuB1 LYS 148 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.53 1piuB1 LYS 148 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.47 1piuB1 LYS 148 HE2 0.01 0.23 0.06 -0.04 2.99 3.25 1piuB1 LYS 148 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.91 1piuB1 ARG 149 H 0.00 0.36 0.29 -0.55 8.46 8.57 1piuB1 ARG 149 HA 0.02 0.10 0.57 -0.75 4.34 4.28 1piuB1 ARG 149 HB2 0.06 0.08 0.23 -0.04 1.90 2.24 1piuB1 ARG 149 HB3 0.08 -0.01 0.04 -0.04 1.80 1.88 1piuB1 ARG 149 HG2 -0.05 0.03 0.02 -0.04 1.67 1.63 1piuB1 ARG 149 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1piuB1 ARG 149 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 1piuB1 ARG 149 HD3 -0.01 -0.15 -0.01 -0.04 3.22 3.02 1piuB1 ALA 150 H 0.05 0.24 0.09 -0.55 8.40 8.23 1piuB1 ALA 150 HA 0.03 0.05 0.33 -0.75 4.34 4.00 1piuB1 ALA 150 HB3 0.02 0.03 0.00 -0.04 1.41 1.43 1piuB1 GLU 151 H 0.01 0.10 -0.54 -0.55 8.60 7.62 1piuB1 GLU 151 HA 0.00 0.05 0.28 -0.75 4.29 3.87 1piuB1 GLU 151 HB2 -0.00 0.06 -0.09 -0.04 2.09 2.02 1piuB1 GLU 151 HB3 -0.01 0.10 -0.01 -0.04 1.99 2.04 1piuB1 GLU 151 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.26 1piuB1 GLU 151 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 1piuB1 GLY 152 H -0.00 0.38 -0.16 -0.55 8.43 8.10 1piuB1 GLY 152 HA2 -0.08 0.02 0.38 -0.51 4.01 3.82 1piuB1 GLY 152 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1piuB1 ILE 153 H 0.04 0.65 -0.12 -0.55 8.25 8.27 1piuB1 ILE 153 HA 0.10 0.01 0.43 -0.75 4.18 3.96 1piuB1 ILE 153 HB 0.05 0.08 0.14 -0.04 1.89 2.12 1piuB1 ILE 153 HG12 0.02 -0.03 0.02 -0.04 1.49 1.45 1piuB1 ILE 153 HG13 0.04 0.15 0.08 -0.04 1.21 1.44 1piuB1 ILE 153 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.83 1piuB1 ILE 153 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.71 1piuB1 SER 154 H 0.06 0.84 0.02 -0.55 8.46 8.83 1piuB1 SER 154 HA 0.19 -0.02 0.42 -0.75 4.49 4.33 1piuB1 SER 154 HB2 0.04 -0.07 0.06 -0.04 3.95 3.95 1piuB1 SER 154 HB3 0.05 -0.01 0.09 -0.04 3.93 4.02 1piuB1 SER 155 H -0.00 0.44 -0.51 -0.55 8.46 7.85 1piuB1 SER 155 HA -0.02 -0.01 0.43 -0.75 4.49 4.14 1piuB1 SER 155 HB2 -0.08 0.06 0.07 -0.04 3.95 3.96 1piuB1 SER 155 HB3 -0.19 0.22 0.20 -0.04 3.93 4.13 1piuB1 TYR 156 H 0.00 0.50 -0.05 -0.55 8.29 8.19 1piuB1 TYR 156 HA -0.03 0.02 0.44 -0.75 4.56 4.23 1piuB1 TYR 156 HB2 -0.17 0.15 0.20 -0.04 3.06 3.19 1piuB1 TYR 156 HB3 -0.18 -0.06 -0.04 -0.04 2.98 2.65 1piuB1 TYR 156 HD2 -0.08 0.00 -0.01 -0.04 7.15 7.03 1piuB1 TYR 156 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.69 1piuB1 TYR 157 H 0.15 0.41 -0.15 -0.55 8.29 8.15 1piuB1 TYR 157 HA 0.03 0.03 0.43 -0.75 4.56 4.30 1piuB1 TYR 157 HB2 0.01 0.10 0.15 -0.04 3.06 3.28 1piuB1 TYR 157 HB3 -0.01 -0.01 -0.04 -0.04 2.98 2.88 1piuB1 TYR 157 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 1piuB1 TYR 157 HE2 -0.04 -0.01 -0.15 -0.04 6.85 6.61 1piuB1 ASP 158 H 0.13 0.67 -0.07 -0.55 8.40 8.58 1piuB1 ASP 158 HA 0.06 0.00 0.37 -0.75 4.63 4.30 1piuB1 ASP 158 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 1piuB1 ASP 158 HB3 0.03 -0.06 0.01 -0.04 2.70 2.63 1piuB1 GLU 159 H 0.05 0.59 -0.20 -0.55 8.60 8.49 1piuB1 GLU 159 HA 0.05 0.00 0.46 -0.75 4.29 4.05 1piuB1 GLU 159 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 1piuB1 GLU 159 HB3 0.03 -0.08 0.03 -0.04 1.99 1.93 1piuB1 GLU 159 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.25 1piuB1 GLU 159 HG3 -0.02 0.26 0.14 -0.04 2.34 2.68 1piuB1 LEU 160 H 0.09 0.52 -0.16 -0.55 8.37 8.27 1piuB1 LEU 160 HA 0.06 -0.04 0.41 -0.75 4.35 4.03 1piuB1 LEU 160 HB2 0.06 -0.00 0.06 -0.04 1.64 1.72 1piuB1 LEU 160 HB3 0.10 0.16 0.20 -0.04 1.64 2.07 1piuB1 LEU 160 HG 0.05 0.09 -0.23 -0.04 1.64 1.50 1piuB1 LEU 160 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 1piuB1 LEU 160 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 1piuB1 ILE 161 H 0.08 0.60 -0.13 -0.55 8.25 8.25 1piuB1 ILE 161 HA 0.05 0.08 0.39 -0.75 4.18 3.95 1piuB1 ILE 161 HB 0.04 0.09 0.14 -0.04 1.89 2.12 1piuB1 ILE 161 HG12 0.01 0.09 -0.09 -0.04 1.49 1.46 1piuB1 ILE 161 HG13 0.06 0.12 0.05 -0.04 1.21 1.40 1piuB1 ILE 161 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 1piuB1 ILE 161 HD13 -0.03 -0.05 -0.17 -0.04 0.88 0.59 1piuB1 GLU 162 H 0.06 0.60 -0.11 -0.55 8.60 8.61 1piuB1 GLU 162 HA 0.04 0.01 0.43 -0.75 4.29 4.02 1piuB1 GLU 162 HB2 0.06 0.05 0.13 -0.04 2.09 2.30 1piuB1 GLU 162 HB3 0.10 0.07 0.19 -0.04 1.99 2.31 1piuB1 GLU 162 HG2 0.30 -0.03 -0.20 -0.04 2.34 2.38 1piuB1 GLU 162 HG3 0.10 -0.04 0.03 -0.04 2.34 2.40 1piuB1 MET 163 H 0.11 0.68 -0.05 -0.55 8.47 8.66 1piuB1 MET 163 HA 0.25 -0.01 0.43 -0.75 4.52 4.43 1piuB1 MET 163 HB2 0.08 0.05 0.13 -0.04 2.15 2.38 1piuB1 MET 163 HB3 0.07 0.09 0.09 -0.04 2.03 2.25 1piuB1 MET 163 HG2 0.07 -0.04 -0.01 -0.04 2.63 2.61 1piuB1 MET 163 HG3 0.07 -0.01 0.08 -0.04 2.56 2.66 1piuB1 MET 163 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1piuB1 THR 164 H 0.11 0.53 -0.34 -0.55 8.28 8.04 1piuB1 THR 164 HA 0.19 -0.03 0.42 -0.75 4.39 4.21 1piuB1 THR 164 HB 0.11 0.17 0.17 -0.04 4.32 4.73 1piuB1 THR 164 HG23 0.17 -0.02 -0.12 -0.04 1.22 1.22 1piuB1 SER 165 H 0.10 0.51 -0.10 -0.55 8.46 8.43 1piuB1 SER 165 HA 0.14 0.03 0.44 -0.75 4.49 4.36 1piuB1 SER 165 HB2 -0.08 0.11 0.18 -0.04 3.95 4.13 1piuB1 SER 165 HB3 -0.08 -0.06 0.02 -0.04 3.93 3.76 1piuB1 TYR 166 H 0.15 0.50 -0.10 -0.55 8.29 8.29 1piuB1 TYR 166 HA 0.04 0.00 0.39 -0.75 4.56 4.24 1piuB1 TYR 166 HB2 0.09 0.10 0.14 -0.04 3.06 3.35 1piuB1 TYR 166 HB3 0.09 -0.01 -0.09 -0.04 2.98 2.93 1piuB1 TYR 166 HD2 0.02 0.04 -0.07 -0.04 7.15 7.11 1piuB1 TYR 166 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 1piuB1 TRP 167 H 0.37 0.50 -0.27 -0.55 7.97 8.03 1piuB1 TRP 167 HA 0.07 -0.03 0.31 -0.75 4.62 4.22 1piuB1 TRP 167 HB2 0.02 -0.04 0.06 -0.04 3.23 3.23 1piuB1 TRP 167 HB3 -0.08 0.19 0.16 -0.04 3.23 3.46 1piuB1 TRP 167 HD1 0.03 -0.09 -0.16 -0.04 7.22 6.96 1piuB1 TRP 167 HE1 0.02 -0.08 -0.00 -0.04 10.20 10.09 1piuB1 TRP 167 HE3 -0.45 0.08 -0.01 -0.04 7.59 7.17 1piuB1 TRP 167 HZ2 0.11 -0.02 0.02 -0.04 7.44 7.51 1piuB1 TRP 167 HZ3 0.11 0.07 -0.01 -0.04 7.13 7.27 1piuB1 TRP 167 HH2 0.30 0.13 0.03 -0.04 7.19 7.61 1piuB1 HIS 168 H 0.15 0.57 -0.09 -0.55 8.41 8.50 1piuB1 HIS 168 HA -0.39 0.09 0.39 -0.75 4.63 3.97 1piuB1 HIS 168 HB2 0.04 0.05 0.18 -0.04 3.26 3.50 1piuB1 HIS 168 HB3 -0.01 -0.14 0.02 -0.04 3.20 3.03 1piuB1 HIS 168 HD2 0.10 -0.06 -0.09 -0.04 6.97 6.87 1piuB1 HIS 168 HE1 0.25 0.06 -0.04 -0.04 7.75 7.98 1piuB1 LEU 169 H 0.06 0.53 -0.15 -0.55 8.37 8.27 1piuB1 LEU 169 HA -0.02 0.08 0.66 -0.75 4.35 4.32 1piuB1 LEU 169 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 1piuB1 LEU 169 HB3 -0.03 -0.08 0.02 -0.04 1.64 1.51 1piuB1 LEU 169 HG -0.00 0.20 0.07 -0.04 1.64 1.87 1piuB1 LEU 169 HD13 -0.10 -0.04 -0.05 -0.04 0.93 0.70 1piuB1 LEU 169 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1piuB1 LEU 170 H -0.00 0.62 0.11 -0.55 8.37 8.54 1piuB1 LEU 170 HA -0.11 0.14 0.91 -0.75 4.35 4.53 1piuB1 LEU 170 HB2 -0.32 0.12 0.02 -0.04 1.64 1.42 1piuB1 LEU 170 HB3 -0.95 -0.08 0.01 -0.04 1.64 0.57 1piuB1 LEU 170 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1piuB1 LEU 170 HD13 -0.11 -0.04 -0.07 -0.04 0.93 0.67 1piuB1 LEU 170 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.58 1piuB1 GLY 171 H -0.02 0.27 0.10 -0.55 8.43 8.24 1piuB1 GLY 171 HA2 -0.12 0.09 0.40 -0.51 4.01 3.86 1piuB1 GLY 171 HA3 0.02 0.09 0.57 -0.51 4.01 4.18 1piuB1 GLU 172 H 0.21 0.05 0.16 -0.55 8.60 8.47 1piuB1 GLU 172 HA 0.25 0.12 0.47 -0.75 4.29 4.37 1piuB1 GLU 172 HB2 0.14 0.01 0.14 -0.04 2.09 2.34 1piuB1 GLU 172 HB3 0.10 -0.03 0.15 -0.04 1.99 2.17 1piuB1 GLU 172 HG2 0.21 -0.05 -0.06 -0.04 2.34 2.40 1piuB1 GLU 172 HG3 0.37 0.08 0.07 -0.04 2.34 2.82 1piuB1 GLY 173 H 0.05 0.43 0.40 -0.55 8.43 8.77 1piuB1 GLY 173 HA2 -0.07 -0.06 0.34 -0.51 4.01 3.71 1piuB1 GLY 173 HA3 -0.18 0.28 0.87 -0.51 4.01 4.47 1piuB1 THR 174 H -0.24 0.20 0.16 -0.55 8.28 7.86 1piuB1 THR 174 HA -0.15 0.12 0.90 -0.75 4.39 4.50 1piuB1 THR 174 HB -0.10 0.00 0.18 -0.04 4.32 4.36 1piuB1 THR 174 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 1piuB1 HIS 175 H -0.05 0.71 0.25 -0.55 8.41 8.78 1piuB1 HIS 175 HA 0.02 0.20 0.94 -0.75 4.63 5.02 1piuB1 HIS 175 HB2 0.02 -0.00 -0.02 -0.04 3.26 3.22 1piuB1 HIS 175 HB3 0.04 -0.03 0.10 -0.04 3.20 3.26 1piuB1 HIS 175 HD2 0.02 0.06 -0.12 -0.04 6.97 6.89 1piuB1 HIS 175 HE1 0.04 0.21 -0.28 -0.04 7.75 7.69 1piuB1 THR 176 H 0.13 0.26 0.19 -0.55 8.28 8.32 1piuB1 THR 176 HA 0.05 0.40 1.08 -0.75 4.39 5.17 1piuB1 THR 176 HB 0.03 -0.08 -0.11 -0.04 4.32 4.12 1piuB1 THR 176 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.95 1piuB1 VAL 177 H 0.04 0.74 0.14 -0.55 8.24 8.61 1piuB1 VAL 177 HA 0.05 0.14 0.87 -0.75 4.13 4.45 1piuB1 VAL 177 HB 0.07 0.01 0.05 -0.04 2.12 2.21 1piuB1 VAL 177 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1piuB1 VAL 177 HG23 0.13 0.01 -0.24 -0.04 0.95 0.81 1piuB1 ASN 178 H 0.03 0.19 0.07 -0.55 8.53 8.27 1piuB1 ASN 178 HA 0.02 0.03 0.34 -0.75 4.76 4.40 1piuB1 ASN 178 HB2 0.03 0.13 -0.08 -0.04 2.88 2.92 1piuB1 ASN 178 HB3 0.02 0.02 0.18 -0.04 2.79 2.97 1piuB1 ASN 178 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 1piuB1 ASN 178 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 1piuB1 GLY 179 H 0.02 0.07 -0.16 -0.55 8.43 7.81 1piuB1 GLY 179 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1piuB1 GLY 179 HA3 0.01 0.11 0.41 -0.51 4.01 4.04 1piuB1 LYS 180 H 0.02 0.34 -0.60 -0.55 8.42 7.63 1piuB1 LYS 180 HA 0.01 0.17 0.95 -0.75 4.32 4.70 1piuB1 LYS 180 HB2 0.02 0.14 0.04 -0.04 1.87 2.02 1piuB1 LYS 180 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1piuB1 LYS 180 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1piuB1 LYS 180 HG3 0.01 0.08 -0.13 -0.04 1.46 1.39 1piuB1 LYS 180 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1piuB1 LYS 180 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1piuB1 LYS 180 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1piuB1 LYS 180 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1piuB1 THR 181 H 0.00 0.14 0.16 -0.55 8.28 8.03 1piuB1 THR 181 HA 0.01 0.28 0.81 -0.75 4.39 4.74 1piuB1 THR 181 HB -0.01 0.01 -0.00 -0.04 4.32 4.28 1piuB1 THR 181 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 1piuB1 VAL 182 H 0.03 0.90 0.22 -0.55 8.24 8.84 1piuB1 VAL 182 HA -0.07 0.14 0.91 -0.75 4.13 4.37 1piuB1 VAL 182 HB 0.03 -0.05 -0.07 -0.04 2.12 1.99 1piuB1 VAL 182 HG13 -0.40 0.01 -0.20 -0.04 0.97 0.33 1piuB1 VAL 182 HG23 -0.03 0.01 -0.31 -0.04 0.95 0.57 1piuB1 THR 183 H -0.05 0.17 0.11 -0.55 8.28 7.96 1piuB1 THR 183 HA -0.02 0.28 1.02 -0.75 4.39 4.92 1piuB1 THR 183 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 1piuB1 THR 183 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 1piuB1 VAL 184 H 0.06 0.73 0.34 -0.55 8.24 8.81 1piuB1 VAL 184 HA 0.06 0.13 0.94 -0.75 4.13 4.50 1piuB1 VAL 184 HB 0.31 0.16 0.14 -0.04 2.12 2.69 1piuB1 VAL 184 HG13 0.29 -0.03 -0.31 -0.04 0.97 0.88 1piuB1 VAL 184 HG23 0.17 0.02 -0.30 -0.04 0.95 0.81 1piuB1 SER 185 H 0.01 0.26 0.11 -0.55 8.46 8.29 1piuB1 SER 185 HA 0.01 0.20 1.00 -0.75 4.49 4.94 1piuB1 SER 185 HB2 -0.02 0.14 -0.01 -0.04 3.95 4.01 1piuB1 SER 185 HB3 -0.03 0.05 0.11 -0.04 3.93 4.01 1piuB1 LEU 186 H -0.05 0.25 0.18 -0.55 8.37 8.20 1piuB1 LEU 186 HA -0.49 0.16 0.47 -0.75 4.35 3.74 1piuB1 LEU 186 HB2 -0.09 0.10 0.13 -0.04 1.64 1.73 1piuB1 LEU 186 HB3 -0.12 -0.02 0.13 -0.04 1.64 1.58 1piuB1 LEU 186 HG -0.40 -0.05 -0.13 -0.04 1.64 1.02 1piuB1 LEU 186 HD13 -1.12 0.01 0.07 -0.04 0.93 -0.16 1piuB1 LEU 186 HD23 -0.04 0.03 0.02 -0.04 0.89 0.86 1piuB1 ARG 187 H -0.12 0.08 -0.11 -0.55 8.46 7.76 1piuB1 ARG 187 HA -0.16 0.12 0.40 -0.75 4.34 3.95 1piuB1 ARG 187 HB2 -0.07 -0.05 0.07 -0.04 1.90 1.80 1piuB1 ARG 187 HB3 -0.07 0.08 -0.06 -0.04 1.80 1.71 1piuB1 ARG 187 HG2 -0.08 0.04 0.03 -0.04 1.67 1.62 1piuB1 ARG 187 HG3 -0.07 -0.04 0.05 -0.04 1.67 1.57 1piuB1 ARG 187 HD2 -0.04 0.03 0.01 -0.04 3.22 3.19 1piuB1 ARG 187 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1piuB1 GLU 188 H -0.10 0.06 -0.25 -0.55 8.60 7.77 1piuB1 GLU 188 HA -0.05 0.10 0.46 -0.75 4.29 4.04 1piuB1 GLU 188 HB2 -0.06 0.05 0.12 -0.04 2.09 2.17 1piuB1 GLU 188 HB3 -0.03 0.05 0.00 -0.04 1.99 1.97 1piuB1 GLU 188 HG2 -0.04 -0.09 0.00 -0.04 2.34 2.17 1piuB1 GLU 188 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 1piuB1 LEU 189 H -0.19 0.38 -0.21 -0.55 8.37 7.81 1piuB1 LEU 189 HA -0.08 0.05 0.42 -0.75 4.35 3.99 1piuB1 LEU 189 HB2 -0.33 0.10 0.15 -0.04 1.64 1.52 1piuB1 LEU 189 HB3 -0.58 0.07 0.04 -0.04 1.64 1.14 1piuB1 LEU 189 HG -0.09 0.03 -0.12 -0.04 1.64 1.42 1piuB1 LEU 189 HD13 -0.65 0.01 -0.05 -0.04 0.93 0.20 1piuB1 LEU 189 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1piuB1 LYS 190 H -0.34 0.56 -0.15 -0.55 8.42 7.94 1piuB1 LYS 190 HA -0.05 0.03 0.41 -0.75 4.32 3.96 1piuB1 LYS 190 HB2 -0.20 0.10 0.12 -0.04 1.87 1.85 1piuB1 LYS 190 HB3 -0.09 -0.06 -0.00 -0.04 1.79 1.59 1piuB1 LYS 190 HG2 -0.97 -0.02 0.00 -0.04 1.46 0.43 1piuB1 LYS 190 HG3 -0.76 0.26 0.07 -0.04 1.46 0.99 1piuB1 LYS 190 HD2 -0.21 -0.05 -0.09 -0.04 1.69 1.30 1piuB1 LYS 190 HD3 -0.11 -0.07 -0.06 -0.04 1.68 1.40 1piuB1 LYS 190 HE2 -0.32 0.07 -0.04 -0.04 2.99 2.65 1piuB1 LYS 190 HE3 -0.43 0.00 -0.05 -0.04 2.99 2.47 1piuB1 LYS 191 H -0.07 0.34 -0.39 -0.55 8.42 7.74 1piuB1 LYS 191 HA 0.02 0.03 0.43 -0.75 4.32 4.05 1piuB1 LYS 191 HB2 -0.01 0.14 0.16 -0.04 1.87 2.12 1piuB1 LYS 191 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 1piuB1 LYS 191 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 1piuB1 LYS 191 HG3 -0.06 0.42 0.12 -0.04 1.46 1.90 1piuB1 LYS 191 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1piuB1 LYS 191 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1piuB1 LYS 191 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.91 1piuB1 LYS 191 HE3 -0.05 -0.06 -0.15 -0.04 2.99 2.69 1piuB1 LYS 192 H 0.00 0.54 -0.08 -0.55 8.42 8.32 1piuB1 LYS 192 HA 0.06 0.00 0.41 -0.75 4.32 4.04 1piuB1 LYS 192 HB2 0.02 0.13 0.22 -0.04 1.87 2.19 1piuB1 LYS 192 HB3 0.05 -0.03 -0.02 -0.04 1.79 1.75 1piuB1 LYS 192 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 1piuB1 LYS 192 HG3 0.03 0.05 0.03 -0.04 1.46 1.52 1piuB1 LYS 192 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1piuB1 LYS 192 HD3 0.05 -0.00 -0.27 -0.04 1.68 1.42 1piuB1 LYS 192 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1piuB1 LYS 192 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1piuB1 LEU 193 H 0.04 0.61 -0.14 -0.55 8.37 8.33 1piuB1 LEU 193 HA -0.06 0.01 0.40 -0.75 4.35 3.95 1piuB1 LEU 193 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 1piuB1 LEU 193 HB3 0.08 0.10 0.15 -0.04 1.64 1.92 1piuB1 LEU 193 HG -0.30 -0.03 -0.34 -0.04 1.64 0.93 1piuB1 LEU 193 HD13 -0.42 -0.01 -0.01 -0.04 0.93 0.45 1piuB1 LEU 193 HD23 -0.97 -0.00 -0.06 -0.04 0.89 -0.18 1piuB1 TYR 194 H 0.13 0.60 -0.15 -0.55 8.29 8.32 1piuB1 TYR 194 HA -0.04 -0.04 0.33 -0.75 4.56 4.05 1piuB1 TYR 194 HB2 -0.01 0.08 0.14 -0.04 3.06 3.23 1piuB1 TYR 194 HB3 -0.02 0.12 0.09 -0.04 2.98 3.12 1piuB1 TYR 194 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.03 1piuB1 TYR 194 HE2 0.03 0.02 -0.02 -0.04 6.85 6.85 1piuB1 LEU 195 H 0.04 0.47 -0.47 -0.55 8.37 7.86 1piuB1 LEU 195 HA -0.15 0.00 0.53 -0.75 4.35 3.98 1piuB1 LEU 195 HB2 0.01 0.14 0.18 -0.04 1.64 1.93 1piuB1 LEU 195 HB3 -0.19 -0.09 0.00 -0.04 1.64 1.33 1piuB1 LEU 195 HG 0.08 0.30 -0.00 -0.04 1.64 1.98 1piuB1 LEU 195 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.89 1piuB1 LEU 195 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1piuB1 CYS 196 H -0.12 0.68 0.09 -0.55 8.50 8.60 1piuB1 CYS 196 HA -0.35 -0.01 0.42 -0.75 4.58 3.88 1piuB1 CYS 196 HB2 -0.14 0.01 -0.04 -0.04 2.97 2.76 1piuB1 CYS 196 HB3 -0.10 0.11 0.15 -0.04 2.97 3.09 1piuB1 LEU 197 H -0.17 0.67 -0.08 -0.55 8.37 8.24 1piuB1 LEU 197 HA -0.03 -0.03 0.34 -0.75 4.35 3.89 1piuB1 LEU 197 HB2 -0.19 0.22 0.11 -0.04 1.64 1.74 1piuB1 LEU 197 HB3 -0.17 0.02 -0.05 -0.04 1.64 1.40 1piuB1 LEU 197 HG 0.08 -0.05 -0.01 -0.04 1.64 1.62 1piuB1 LEU 197 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.90 1piuB1 LEU 197 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.62 1piuB1 MET 198 H -0.31 0.55 -0.17 -0.55 8.47 8.00 1piuB1 MET 198 HA -0.13 0.02 0.43 -0.75 4.52 4.09 1piuB1 MET 198 HB2 -0.26 0.14 0.20 -0.04 2.15 2.18 1piuB1 MET 198 HB3 -0.21 -0.05 -0.03 -0.04 2.03 1.70 1piuB1 MET 198 HG2 -0.51 0.04 0.07 -0.04 2.63 2.19 1piuB1 MET 198 HG3 -0.08 -0.02 0.03 -0.04 2.56 2.44 1piuB1 MET 198 HE3 0.11 0.02 -0.00 -0.04 2.10 2.18 1piuB1 SER 199 H -0.37 0.52 -0.29 -0.55 8.46 7.77 1piuB1 SER 199 HA -0.39 0.00 0.47 -0.75 4.49 3.81 1piuB1 SER 199 HB2 -0.45 0.13 0.20 -0.04 3.95 3.79 1piuB1 SER 199 HB3 -0.30 -0.10 0.06 -0.04 3.93 3.54 1piuB1 VAL 200 H -0.17 0.72 -0.05 -0.55 8.24 8.20 1piuB1 VAL 200 HA 0.03 -0.01 0.49 -0.75 4.13 3.89 1piuB1 VAL 200 HB 0.13 0.12 0.10 -0.04 2.12 2.42 1piuB1 VAL 200 HG13 0.49 -0.02 -0.08 -0.04 0.97 1.32 1piuB1 VAL 200 HG23 -0.08 0.07 -0.06 -0.04 0.95 0.84 1piuB1 ASN 201 H -0.02 0.57 -0.23 -0.55 8.53 8.29 1piuB1 ASN 201 HA 0.11 -0.01 0.41 -0.75 4.76 4.52 1piuB1 ASN 201 HB2 0.05 0.08 0.08 -0.04 2.88 3.05 1piuB1 ASN 201 HB3 0.09 0.17 0.12 -0.04 2.79 3.13 1piuB1 ASN 201 HD21 0.12 0.03 -0.10 -0.04 7.03 7.03 1piuB1 ASN 201 HD22 0.41 0.03 -0.21 -0.04 7.74 7.93 1piuB1 ALA 202 H -0.16 0.49 -0.21 -0.55 8.40 7.98 1piuB1 ALA 202 HA 0.12 0.02 0.42 -0.75 4.34 4.15 1piuB1 ALA 202 HB3 -0.49 0.04 0.10 -0.04 1.41 1.03 1piuB1 LEU 203 H -0.01 0.54 -0.21 -0.55 8.37 8.14 1piuB1 LEU 203 HA 0.02 -0.06 0.46 -0.75 4.35 4.02 1piuB1 LEU 203 HB2 0.01 0.11 0.16 -0.04 1.64 1.89 1piuB1 LEU 203 HB3 0.13 0.13 0.20 -0.04 1.64 2.06 1piuB1 LEU 203 HG -0.02 -0.07 0.03 -0.04 1.64 1.53 1piuB1 LEU 203 HD13 0.10 0.00 -0.02 -0.04 0.93 0.98 1piuB1 LEU 203 HD23 0.29 -0.01 -0.25 -0.04 0.89 0.87 1piuB1 GLU 204 H 0.21 0.62 -0.11 -0.55 8.60 8.77 1piuB1 GLU 204 HA 0.44 0.05 0.63 -0.75 4.29 4.66 1piuB1 GLU 204 HB2 0.27 0.08 0.06 -0.04 2.09 2.46 1piuB1 GLU 204 HB3 0.34 -0.02 0.00 -0.04 1.99 2.27 1piuB1 GLU 204 HG2 0.43 -0.03 -0.05 -0.04 2.34 2.65 1piuB1 GLU 204 HG3 0.38 0.06 0.01 -0.04 2.34 2.75 1piuB1 ALA 205 H 0.17 0.69 -0.03 -0.55 8.40 8.68 1piuB1 ALA 205 HA 0.09 0.10 0.61 -0.75 4.34 4.39 1piuB1 ALA 205 HB3 0.05 -0.00 0.07 -0.04 1.41 1.49 1piuB1 ILE 206 H 0.14 0.44 -0.16 -0.55 8.25 8.13 1piuB1 ILE 206 HA 0.07 0.22 1.06 -0.75 4.18 4.78 1piuB1 ILE 206 HB 0.08 0.09 0.17 -0.04 1.89 2.19 1piuB1 ILE 206 HG12 0.05 0.05 -0.25 -0.04 1.49 1.30 1piuB1 ILE 206 HG13 0.14 -0.06 -0.24 -0.04 1.21 1.01 1piuB1 ILE 206 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 1piuB1 ILE 206 HD13 0.27 -0.01 -0.00 -0.04 0.88 1.10 1piuB1 ARG 207 H 0.06 0.50 0.20 -0.55 8.46 8.67 1piuB1 ARG 207 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1piuB1 ARG 207 HB2 -0.08 0.25 0.30 -0.04 1.90 2.33 1piuB1 ARG 207 HB3 -0.13 -0.04 0.05 -0.04 1.80 1.64 1piuB1 ARG 207 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 1piuB1 ARG 207 HG3 0.01 0.06 -0.01 -0.04 1.67 1.69 1piuB1 ARG 207 HD2 -0.05 -0.01 0.06 -0.04 3.22 3.18 1piuB1 ARG 207 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1piuB1 PHE 208 H 0.11 0.52 -0.07 -0.55 8.34 8.35 1piuB1 PHE 208 HA -0.38 0.02 0.46 -0.75 4.62 3.96 1piuB1 PHE 208 HB2 -0.07 0.17 0.17 -0.04 3.15 3.38 1piuB1 PHE 208 HB3 -0.67 0.01 -0.08 -0.04 3.06 2.27 1piuB1 PHE 208 HD2 -0.20 0.01 -0.02 -0.04 7.28 7.02 1piuB1 PHE 208 HE2 0.06 -0.02 -0.08 -0.04 7.38 7.30 1piuB1 PHE 208 HZ 0.05 0.05 -0.03 -0.04 7.32 7.35 1piuB1 TYR 209 H 0.27 0.22 -0.49 -0.55 8.29 7.73 1piuB1 TYR 209 HA 0.03 0.03 0.40 -0.75 4.56 4.26 1piuB1 TYR 209 HB2 0.10 0.18 -0.02 -0.04 3.06 3.28 1piuB1 TYR 209 HB3 0.28 -0.06 -0.04 -0.04 2.98 3.12 1piuB1 TYR 209 HD2 0.27 -0.01 -0.07 -0.04 7.15 7.29 1piuB1 TYR 209 HE2 0.24 0.01 -0.04 -0.04 6.85 7.02 1piuB1 VAL 210 H 0.12 0.55 -0.26 -0.55 8.24 8.10 1piuB1 VAL 210 HA 0.39 0.01 0.42 -0.75 4.13 4.20 1piuB1 VAL 210 HB 0.06 0.17 0.12 -0.04 2.12 2.43 1piuB1 VAL 210 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.96 1piuB1 VAL 210 HG23 0.14 0.05 -0.02 -0.04 0.95 1.08 1piuB1 SER 211 H -0.10 0.40 -0.23 -0.55 8.46 7.98 1piuB1 SER 211 HA 0.00 0.01 0.43 -0.75 4.49 4.18 1piuB1 SER 211 HB2 -0.11 -0.04 0.07 -0.04 3.95 3.82 1piuB1 SER 211 HB3 -0.21 0.07 0.13 -0.04 3.93 3.88 1piuB1 PHE 212 H -0.16 0.47 -0.22 -0.55 8.34 7.87 1piuB1 PHE 212 HA -0.25 0.00 0.37 -0.75 4.62 3.99 1piuB1 PHE 212 HB2 0.09 0.16 0.11 -0.04 3.15 3.47 1piuB1 PHE 212 HB3 0.12 -0.03 -0.02 -0.04 3.06 3.08 1piuB1 PHE 212 HD2 -0.39 -0.05 -0.04 -0.04 7.28 6.75 1piuB1 PHE 212 HE2 -0.49 -0.01 -0.08 -0.04 7.38 6.76 1piuB1 PHE 212 HZ -0.30 -0.01 -0.15 -0.04 7.32 6.82 1piuB1 ALA 213 H 0.21 0.46 -0.31 -0.55 8.40 8.22 1piuB1 ALA 213 HA 0.15 -0.01 0.38 -0.75 4.34 4.11 1piuB1 ALA 213 HB3 -0.10 0.05 0.09 -0.04 1.41 1.41 1piuB1 CYS 214 H 0.13 0.44 -0.17 -0.55 8.50 8.35 1piuB1 CYS 214 HA 0.19 -0.02 0.33 -0.75 4.58 4.33 1piuB1 CYS 214 HB2 0.09 0.16 0.18 -0.04 2.97 3.36 1piuB1 CYS 214 HB3 0.17 -0.03 0.02 -0.04 2.97 3.09 1piuB1 SER 215 H 0.02 0.53 -0.30 -0.55 8.46 8.17 1piuB1 SER 215 HA 0.21 0.02 0.43 -0.75 4.49 4.40 1piuB1 SER 215 HB2 -0.38 0.12 0.15 -0.04 3.95 3.80 1piuB1 SER 215 HB3 -0.25 -0.09 -0.07 -0.04 3.93 3.48 1piuB1 PHE 216 H -0.09 0.76 0.06 -0.55 8.34 8.52 1piuB1 PHE 216 HA -0.46 0.00 0.55 -0.75 4.62 3.96 1piuB1 PHE 216 HB2 0.05 0.07 0.07 -0.04 3.15 3.29 1piuB1 PHE 216 HB3 -0.90 -0.05 0.06 -0.04 3.06 2.13 1piuB1 PHE 216 HD2 -0.43 -0.06 -0.08 -0.04 7.28 6.67 1piuB1 PHE 216 HE2 -0.09 0.06 -0.05 -0.04 7.38 7.25 1piuB1 PHE 216 HZ -0.15 0.04 -0.32 -0.04 7.32 6.85 1piuB1 ALA 217 H 0.17 0.45 -0.44 -0.55 8.40 8.03 1piuB1 ALA 217 HA -0.37 0.02 0.37 -0.75 4.34 3.60 1piuB1 ALA 217 HB3 -0.02 0.07 -0.00 -0.04 1.41 1.42 1piuB1 PHE 218 H 0.12 0.34 -0.27 -0.55 8.34 7.97 1piuB1 PHE 218 HA -0.03 0.04 0.41 -0.75 4.62 4.28 1piuB1 PHE 218 HB2 0.04 0.23 0.12 -0.04 3.15 3.50 1piuB1 PHE 218 HB3 -0.02 -0.05 -0.19 -0.04 3.06 2.77 1piuB1 PHE 218 HD2 0.07 0.06 0.03 -0.04 7.28 7.40 1piuB1 PHE 218 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.35 1piuB1 PHE 218 HZ 0.12 0.06 0.04 -0.04 7.32 7.50 1piuB1 ALA 219 H -0.03 0.23 -0.20 -0.55 8.40 7.85 1piuB1 ALA 219 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1piuB1 ALA 219 HB3 -0.60 0.03 0.08 -0.04 1.41 0.88 1piuB1 GLU 220 H -0.19 0.55 -0.29 -0.55 8.60 8.12 1piuB1 GLU 220 HA 0.13 0.01 0.39 -0.75 4.29 4.08 1piuB1 GLU 220 HB2 -0.45 0.20 0.11 -0.04 2.09 1.90 1piuB1 GLU 220 HB3 -0.37 -0.07 -0.00 -0.04 1.99 1.50 1piuB1 GLU 220 HG2 -0.16 0.15 -0.01 -0.04 2.34 2.28 1piuB1 GLU 220 HG3 -1.47 -0.08 -0.05 -0.04 2.34 0.70 1piuB1 ARG 221 H -0.07 0.34 -0.63 -0.55 8.46 7.55 1piuB1 ARG 221 HA -0.05 0.12 0.74 -0.75 4.34 4.40 1piuB1 ARG 221 HB2 -0.04 0.09 0.12 -0.04 1.90 2.03 1piuB1 ARG 221 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.83 1piuB1 ARG 221 HG2 -0.10 -0.02 -0.04 -0.04 1.67 1.48 1piuB1 ARG 221 HG3 -0.17 0.12 -0.07 -0.04 1.67 1.51 1piuB1 ARG 221 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 1piuB1 ARG 221 HD3 -0.10 -0.12 0.02 -0.04 3.22 2.98 1piuB1 GLU 222 H 0.04 0.57 -0.52 -0.55 8.60 8.14 1piuB1 GLU 222 HA 0.07 0.05 0.30 -0.75 4.29 3.96 1piuB1 GLU 222 HB2 0.02 0.18 -0.01 -0.04 2.09 2.24 1piuB1 GLU 222 HB3 0.04 -0.11 0.19 -0.04 1.99 2.07 1piuB1 GLU 222 HG2 0.06 -0.00 -0.01 -0.04 2.34 2.35 1piuB1 GLU 222 HG3 0.03 0.06 -0.27 -0.04 2.34 2.12 1piuB1 LEU 223 H 0.05 0.60 -0.17 -0.55 8.37 8.30 1piuB1 LEU 223 HA 0.01 0.12 0.86 -0.75 4.35 4.58 1piuB1 LEU 223 HB2 0.17 0.03 -0.07 -0.04 1.64 1.74 1piuB1 LEU 223 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 1piuB1 LEU 223 HG 0.04 0.29 -0.35 -0.04 1.64 1.58 1piuB1 LEU 223 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1piuB1 LEU 223 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1piuB1 MET 224 H -0.07 0.16 0.09 -0.55 8.47 8.10 1piuB1 MET 224 HA -0.13 -0.05 0.36 -0.75 4.52 3.95 1piuB1 MET 224 HB2 -0.08 0.19 -0.04 -0.04 2.15 2.18 1piuB1 MET 224 HB3 -0.23 -0.07 0.17 -0.04 2.03 1.86 1piuB1 MET 224 HG2 -0.34 -0.01 -0.26 -0.04 2.63 1.98 1piuB1 MET 224 HG3 -1.16 0.07 -0.06 -0.04 2.56 1.36 1piuB1 MET 224 HE3 -0.93 0.01 0.02 -0.04 2.10 1.16 1piuB1 GLU 225 H -0.00 0.14 -0.27 -0.55 8.60 7.91 1piuB1 GLU 225 HA 0.05 0.17 0.40 -0.75 4.29 4.15 1piuB1 GLU 225 HB2 0.04 -0.03 -0.07 -0.04 2.09 1.99 1piuB1 GLU 225 HB3 0.09 0.06 0.01 -0.04 1.99 2.11 1piuB1 GLU 225 HG2 0.07 0.08 -0.28 -0.04 2.34 2.17 1piuB1 GLU 225 HG3 0.03 -0.06 -0.42 -0.04 2.34 1.85 1piuB1 GLY 226 H -0.00 -0.03 -0.20 -0.55 8.43 7.65 1piuB1 GLY 226 HA2 0.03 0.27 0.56 -0.51 4.01 4.36 1piuB1 GLY 226 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 1piuB1 ASN 227 H 0.01 0.00 -0.19 -0.55 8.53 7.80 1piuB1 ASN 227 HA 0.06 0.06 0.33 -0.75 4.76 4.45 1piuB1 ASN 227 HB2 0.16 -0.04 0.08 -0.04 2.88 3.04 1piuB1 ASN 227 HB3 0.10 0.23 0.14 -0.04 2.79 3.23 1piuB1 ASN 227 HD21 0.04 -0.02 -0.10 -0.04 7.03 6.90 1piuB1 ASN 227 HD22 0.11 0.12 -0.15 -0.04 7.74 7.78 1piuB1 ALA 228 H 0.04 0.38 -0.22 -0.55 8.40 8.05 1piuB1 ALA 228 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1piuB1 ALA 228 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 1piuB1 LYS 229 H 0.07 0.47 -0.22 -0.55 8.42 8.18 1piuB1 LYS 229 HA 0.07 0.05 0.43 -0.75 4.32 4.12 1piuB1 LYS 229 HB2 0.02 0.12 0.16 -0.04 1.87 2.12 1piuB1 LYS 229 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 1piuB1 LYS 229 HG2 0.07 -0.03 0.07 -0.04 1.46 1.53 1piuB1 LYS 229 HG3 0.08 0.25 0.16 -0.04 1.46 1.91 1piuB1 LYS 229 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 1piuB1 LYS 229 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1piuB1 LYS 229 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1piuB1 LYS 229 HE3 0.03 0.01 0.08 -0.04 2.99 3.07 1piuB1 ILE 230 H -0.02 0.42 -0.22 -0.55 8.25 7.88 1piuB1 ILE 230 HA -0.34 0.03 0.45 -0.75 4.18 3.57 1piuB1 ILE 230 HB -0.02 0.12 0.13 -0.04 1.89 2.08 1piuB1 ILE 230 HG12 0.12 -0.04 0.02 -0.04 1.49 1.55 1piuB1 ILE 230 HG13 0.04 0.03 -0.01 -0.04 1.21 1.23 1piuB1 ILE 230 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.64 1piuB1 ILE 230 HD13 0.18 -0.00 -0.07 -0.04 0.88 0.95 1piuB1 ILE 231 H -0.07 0.56 -0.11 -0.55 8.25 8.08 1piuB1 ILE 231 HA -0.17 -0.02 0.42 -0.75 4.18 3.65 1piuB1 ILE 231 HB -0.27 0.12 0.09 -0.04 1.89 1.78 1piuB1 ILE 231 HG12 -0.06 0.40 -0.02 -0.04 1.49 1.77 1piuB1 ILE 231 HG13 -0.18 -0.06 -0.09 -0.04 1.21 0.84 1piuB1 ILE 231 HG23 -0.43 -0.02 -0.04 -0.04 0.93 0.40 1piuB1 ILE 231 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.83 1piuB1 ARG 232 H 0.06 0.56 -0.18 -0.55 8.46 8.34 1piuB1 ARG 232 HA 0.09 0.09 0.46 -0.75 4.34 4.22 1piuB1 ARG 232 HB2 -0.06 0.13 0.20 -0.04 1.90 2.13 1piuB1 ARG 232 HB3 -0.07 0.01 0.05 -0.04 1.80 1.75 1piuB1 ARG 232 HG2 0.19 0.02 0.11 -0.04 1.67 1.95 1piuB1 ARG 232 HG3 0.39 0.23 0.08 -0.04 1.67 2.33 1piuB1 ARG 232 HD2 0.45 -0.07 -0.03 -0.04 3.22 3.54 1piuB1 ARG 232 HD3 0.11 -0.05 0.03 -0.04 3.22 3.27 1piuB1 LEU 233 H -0.42 0.41 -0.16 -0.55 8.37 7.66 1piuB1 LEU 233 HA -0.54 0.06 0.44 -0.75 4.35 3.56 1piuB1 LEU 233 HB2 -1.54 0.09 0.13 -0.04 1.64 0.28 1piuB1 LEU 233 HB3 -2.26 -0.01 0.01 -0.04 1.64 -0.67 1piuB1 LEU 233 HG -0.55 0.11 0.08 -0.04 1.64 1.24 1piuB1 LEU 233 HD13 -0.80 -0.03 -0.06 -0.04 0.93 -0.00 1piuB1 LEU 233 HD23 -0.54 0.01 0.00 -0.04 0.89 0.32 1piuB1 ILE 234 H -0.43 0.45 -0.22 -0.55 8.25 7.50 1piuB1 ILE 234 HA -0.32 0.03 0.47 -0.75 4.18 3.60 1piuB1 ILE 234 HB -0.28 0.09 0.19 -0.04 1.89 1.85 1piuB1 ILE 234 HG12 -0.60 -0.06 0.02 -0.04 1.49 0.82 1piuB1 ILE 234 HG13 -0.21 0.22 0.06 -0.04 1.21 1.24 1piuB1 ILE 234 HG23 -0.30 -0.02 -0.13 -0.04 0.93 0.44 1piuB1 ILE 234 HD13 -0.29 -0.03 -0.06 -0.04 0.88 0.46 1piuB1 ALA 235 H -0.46 0.82 0.01 -0.55 8.40 8.22 1piuB1 ALA 235 HA -0.45 -0.06 0.38 -0.75 4.34 3.45 1piuB1 ALA 235 HB3 -0.75 0.03 0.09 -0.04 1.41 0.74 1piuB1 ARG 236 H -0.25 0.46 -0.40 -0.55 8.46 7.72 1piuB1 ARG 236 HA -0.11 0.00 0.42 -0.75 4.34 3.90 1piuB1 ARG 236 HB2 -0.30 0.07 0.11 -0.04 1.90 1.74 1piuB1 ARG 236 HB3 -0.33 0.19 0.18 -0.04 1.80 1.79 1piuB1 ARG 236 HG2 -0.58 -0.08 -0.19 -0.04 1.67 0.78 1piuB1 ARG 236 HG3 -0.65 -0.04 0.00 -0.04 1.67 0.95 1piuB1 ARG 236 HD2 -0.53 0.09 0.03 -0.04 3.22 2.77 1piuB1 ARG 236 HD3 -1.83 -0.03 -0.06 -0.04 3.22 1.27 1piuB1 ASP 237 H -0.04 0.44 -0.18 -0.55 8.40 8.08 1piuB1 ASP 237 HA 0.22 0.04 0.50 -0.75 4.63 4.64 1piuB1 ASP 237 HB2 0.27 0.13 0.20 -0.04 2.71 3.27 1piuB1 ASP 237 HB3 0.13 -0.10 0.00 -0.04 2.70 2.69 1piuB1 GLU 238 H -0.05 0.66 -0.06 -0.55 8.60 8.60 1piuB1 GLU 238 HA -0.14 -0.06 0.35 -0.75 4.29 3.68 1piuB1 GLU 238 HB2 0.09 0.09 0.08 -0.04 2.09 2.31 1piuB1 GLU 238 HB3 0.20 0.12 0.05 -0.04 1.99 2.32 1piuB1 GLU 238 HG2 0.29 0.02 -0.00 -0.04 2.34 2.61 1piuB1 GLU 238 HG3 0.39 -0.05 -0.04 -0.04 2.34 2.60 1piuB1 ALA 239 H 0.10 0.52 -0.37 -0.55 8.40 8.11 1piuB1 ALA 239 HA 0.21 -0.01 0.37 -0.75 4.34 4.15 1piuB1 ALA 239 HB3 0.14 0.05 0.05 -0.04 1.41 1.61 1piuB1 LEU 240 H 0.12 0.44 -0.29 -0.55 8.37 8.08 1piuB1 LEU 240 HA 0.05 0.00 0.46 -0.75 4.35 4.11 1piuB1 LEU 240 HB2 0.32 0.20 0.16 -0.04 1.64 2.28 1piuB1 LEU 240 HB3 0.19 -0.10 0.03 -0.04 1.64 1.72 1piuB1 LEU 240 HG 0.31 0.19 0.09 -0.04 1.64 2.20 1piuB1 LEU 240 HD13 0.27 0.01 -0.07 -0.04 0.93 1.10 1piuB1 LEU 240 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1piuB1 HIS 241 H 0.09 0.45 -0.07 -0.55 8.41 8.34 1piuB1 HIS 241 HA -0.12 -0.01 0.39 -0.75 4.63 4.15 1piuB1 HIS 241 HB2 0.13 0.12 0.15 -0.04 3.26 3.62 1piuB1 HIS 241 HB3 -0.15 -0.06 0.00 -0.04 3.20 2.95 1piuB1 HIS 241 HD2 0.33 -0.10 -0.08 -0.04 6.97 7.08 1piuB1 HIS 241 HE1 0.21 -0.01 -0.14 -0.04 7.75 7.77 1piuB1 LEU 242 H 0.17 0.70 -0.11 -0.55 8.37 8.59 1piuB1 LEU 242 HA 0.09 -0.01 0.44 -0.75 4.35 4.11 1piuB1 LEU 242 HB2 0.08 -0.04 0.04 -0.04 1.64 1.68 1piuB1 LEU 242 HB3 0.18 0.01 -0.05 -0.04 1.64 1.74 1piuB1 LEU 242 HG 0.12 0.21 0.10 -0.04 1.64 2.03 1piuB1 LEU 242 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1piuB1 LEU 242 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 1piuB1 THR 243 H 0.07 0.45 -0.33 -0.55 8.28 7.91 1piuB1 THR 243 HA 0.07 0.02 0.41 -0.75 4.39 4.13 1piuB1 THR 243 HB -0.05 0.14 0.17 -0.04 4.32 4.54 1piuB1 THR 243 HG23 -0.06 -0.04 -0.05 -0.04 1.22 1.03 1piuB1 GLY 244 H -0.00 0.54 -0.27 -0.55 8.43 8.15 1piuB1 GLY 244 HA2 -0.07 -0.05 0.39 -0.51 4.01 3.77 1piuB1 GLY 244 HA3 0.09 0.09 0.29 -0.51 4.01 3.97 1piuB1 THR 245 H -0.00 0.50 -0.05 -0.55 8.28 8.17 1piuB1 THR 245 HA 0.14 -0.01 0.46 -0.75 4.39 4.23 1piuB1 THR 245 HB 0.08 0.00 0.03 -0.04 4.32 4.39 1piuB1 THR 245 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 1piuB1 GLN 246 H 0.07 0.61 -0.25 -0.55 8.47 8.35 1piuB1 GLN 246 HA 0.02 0.03 0.41 -0.75 4.36 4.06 1piuB1 GLN 246 HB2 0.05 0.08 0.18 -0.04 2.15 2.42 1piuB1 GLN 246 HB3 -0.06 -0.00 -0.00 -0.04 2.02 1.92 1piuB1 GLN 246 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 1piuB1 GLN 246 HG3 0.03 0.16 0.05 -0.04 2.39 2.59 1piuB1 GLN 246 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 1piuB1 GLN 246 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1piuB1 HIS 247 H 0.19 0.56 -0.13 -0.55 8.41 8.48 1piuB1 HIS 247 HA -0.07 0.03 0.45 -0.75 4.63 4.28 1piuB1 HIS 247 HB2 -0.16 0.17 0.17 -0.04 3.26 3.39 1piuB1 HIS 247 HB3 -0.27 -0.12 -0.02 -0.04 3.20 2.74 1piuB1 HIS 247 HD2 -0.22 -0.08 0.01 -0.04 6.97 6.65 1piuB1 HIS 247 HE1 -0.11 0.01 0.00 -0.04 7.75 7.62 1piuB1 MET 248 H 0.23 0.53 -0.15 -0.55 8.47 8.53 1piuB1 MET 248 HA 0.27 -0.05 0.40 -0.75 4.52 4.38 1piuB1 MET 248 HB2 0.21 0.13 0.18 -0.04 2.15 2.63 1piuB1 MET 248 HB3 0.30 -0.05 -0.02 -0.04 2.03 2.22 1piuB1 MET 248 HG2 0.27 -0.10 0.02 -0.04 2.63 2.78 1piuB1 MET 248 HG3 0.46 0.21 0.06 -0.04 2.56 3.25 1piuB1 MET 248 HE3 0.38 -0.03 -0.20 -0.04 2.10 2.21 1piuB1 LEU 249 H 0.09 0.67 -0.13 -0.55 8.37 8.45 1piuB1 LEU 249 HA 0.10 -0.03 0.43 -0.75 4.35 4.09 1piuB1 LEU 249 HB2 0.02 0.15 0.18 -0.04 1.64 1.94 1piuB1 LEU 249 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 1piuB1 LEU 249 HG -0.02 0.06 0.03 -0.04 1.64 1.67 1piuB1 LEU 249 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 1piuB1 LEU 249 HD23 -0.46 -0.04 -0.04 -0.04 0.89 0.31 1piuB1 ASN 250 H 0.01 0.70 -0.00 -0.55 8.53 8.69 1piuB1 ASN 250 HA 0.03 0.07 0.46 -0.75 4.76 4.56 1piuB1 ASN 250 HB2 -0.12 0.03 0.17 -0.04 2.88 2.92 1piuB1 ASN 250 HB3 -0.07 -0.07 0.03 -0.04 2.79 2.64 1piuB1 ASN 250 HD21 -0.10 0.33 0.13 -0.04 7.03 7.35 1piuB1 ASN 250 HD22 -0.20 -0.13 -0.02 -0.04 7.74 7.35 1piuB1 LEU 251 H -0.00 0.63 -0.17 -0.55 8.37 8.28 1piuB1 LEU 251 HA -0.03 0.00 0.48 -0.75 4.35 4.04 1piuB1 LEU 251 HB2 -0.06 0.18 0.18 -0.04 1.64 1.90 1piuB1 LEU 251 HB3 -0.17 -0.13 0.02 -0.04 1.64 1.32 1piuB1 LEU 251 HG -0.16 0.15 0.10 -0.04 1.64 1.68 1piuB1 LEU 251 HD13 -0.87 -0.04 -0.05 -0.04 0.93 -0.06 1piuB1 LEU 251 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.65 1piuB1 LEU 252 H 0.12 0.53 -0.18 -0.55 8.37 8.30 1piuB1 LEU 252 HA 0.14 -0.11 0.49 -0.75 4.35 4.12 1piuB1 LEU 252 HB2 0.32 0.18 0.17 -0.04 1.64 2.26 1piuB1 LEU 252 HB3 0.27 -0.07 -0.01 -0.04 1.64 1.79 1piuB1 LEU 252 HG 0.26 0.28 0.10 -0.04 1.64 2.23 1piuB1 LEU 252 HD13 0.28 -0.02 -0.08 -0.04 0.93 1.08 1piuB1 LEU 252 HD23 0.32 -0.05 0.01 -0.04 0.89 1.12 1piuB1 ARG 253 H 0.14 0.59 -0.08 -0.55 8.46 8.55 1piuB1 ARG 253 HA -0.00 0.06 0.58 -0.75 4.34 4.23 1piuB1 ARG 253 HB2 0.04 -0.01 0.04 -0.04 1.90 1.93 1piuB1 ARG 253 HB3 0.14 -0.04 0.06 -0.04 1.80 1.93 1piuB1 ARG 253 HG2 0.11 0.27 0.27 -0.04 1.67 2.28 1piuB1 ARG 253 HG3 0.04 0.01 0.00 -0.04 1.67 1.68 1piuB1 ARG 253 HD2 0.17 -0.04 -0.04 -0.04 3.22 3.27 1piuB1 ARG 253 HD3 0.06 -0.06 -0.14 -0.04 3.22 3.04 1piuB1 SER 254 H 0.04 0.46 -0.14 -0.55 8.46 8.27 1piuB1 SER 254 HA 0.01 0.09 0.45 -0.75 4.49 4.29 1piuB1 SER 254 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 1piuB1 SER 254 HB3 0.01 0.14 0.16 -0.04 3.93 4.20 1piuB1 GLY 255 H 0.04 0.22 -0.39 -0.55 8.43 7.75 1piuB1 GLY 255 HA2 0.04 -0.04 0.12 -0.51 4.01 3.63 1piuB1 GLY 255 HA3 0.02 0.20 0.60 -0.51 4.01 4.33 1piuB1 ALA 256 H 0.06 0.16 -0.11 -0.55 8.40 7.95 1piuB1 ALA 256 HA 0.07 0.17 0.55 -0.75 4.34 4.37 1piuB1 ALA 256 HB3 0.09 0.01 0.05 -0.04 1.41 1.51 1piuB1 ASP 257 H 0.11 0.06 -0.08 -0.55 8.40 7.94 1piuB1 ASP 257 HA 0.20 0.27 0.87 -0.75 4.63 5.21 1piuB1 ASP 257 HB2 0.18 0.01 -0.03 -0.04 2.71 2.82 1piuB1 ASP 257 HB3 0.16 -0.00 0.00 -0.04 2.70 2.82 1piuB1 ASP 258 H 0.10 0.08 -0.08 -0.55 8.40 7.96 1piuB1 ASP 258 HA 0.08 0.26 0.64 -0.75 4.63 4.86 1piuB1 ASP 258 HB2 0.15 0.16 -0.07 -0.04 2.71 2.91 1piuB1 ASP 258 HB3 0.13 -0.05 0.14 -0.04 2.70 2.88 1piuB1 PRO 259 HA 0.02 0.11 0.49 -0.51 4.44 4.56 1piuB1 PRO 259 HB2 0.02 -0.02 0.08 -0.04 2.28 2.31 1piuB1 PRO 259 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1piuB1 PRO 259 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1piuB1 PRO 259 HG3 0.03 0.22 0.09 -0.04 2.03 2.34 1piuB1 PRO 259 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1piuB1 PRO 259 HD3 0.06 0.25 -0.03 -0.04 3.65 3.89 1piuB1 GLU 260 H 0.02 0.15 -0.22 -0.55 8.60 8.00 1piuB1 GLU 260 HA -0.02 0.10 0.44 -0.75 4.29 4.05 1piuB1 GLU 260 HB2 -0.01 0.04 0.09 -0.04 2.09 2.16 1piuB1 GLU 260 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1piuB1 GLU 260 HG2 -0.06 -0.01 -0.08 -0.04 2.34 2.15 1piuB1 GLU 260 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 1piuB1 MET 261 H 0.02 0.25 -0.20 -0.55 8.47 8.00 1piuB1 MET 261 HA -0.05 0.01 0.47 -0.75 4.52 4.20 1piuB1 MET 261 HB2 0.08 0.12 0.26 -0.04 2.15 2.57 1piuB1 MET 261 HB3 0.06 0.11 0.01 -0.04 2.03 2.16 1piuB1 MET 261 HG2 0.09 -0.06 0.02 -0.04 2.63 2.64 1piuB1 MET 261 HG3 0.20 -0.01 0.04 -0.04 2.56 2.75 1piuB1 MET 261 HE3 0.24 -0.01 0.03 -0.04 2.10 2.32 1piuB1 ALA 262 H -0.00 0.29 -0.03 -0.55 8.40 8.11 1piuB1 ALA 262 HA -0.05 0.08 0.53 -0.75 4.34 4.15 1piuB1 ALA 262 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 1piuB1 GLU 263 H -0.04 0.36 -0.29 -0.55 8.60 8.09 1piuB1 GLU 263 HA -0.04 0.04 0.45 -0.75 4.29 3.98 1piuB1 GLU 263 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 1piuB1 GLU 263 HB3 -0.04 0.13 0.22 -0.04 1.99 2.27 1piuB1 GLU 263 HG2 -0.04 -0.02 -0.17 -0.04 2.34 2.06 1piuB1 GLU 263 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 1piuB1 ILE 264 H -0.09 0.58 -0.02 -0.55 8.25 8.17 1piuB1 ILE 264 HA -0.08 -0.01 0.43 -0.75 4.18 3.76 1piuB1 ILE 264 HB -0.13 0.08 0.18 -0.04 1.89 1.97 1piuB1 ILE 264 HG12 -0.07 -0.08 0.04 -0.04 1.49 1.34 1piuB1 ILE 264 HG13 -0.07 0.22 0.12 -0.04 1.21 1.44 1piuB1 ILE 264 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.58 1piuB1 ILE 264 HD13 -0.09 -0.03 -0.03 -0.04 0.88 0.68 1piuB1 ALA 265 H -0.26 0.78 -0.09 -0.55 8.40 8.28 1piuB1 ALA 265 HA -0.49 -0.03 0.37 -0.75 4.34 3.44 1piuB1 ALA 265 HB3 -0.56 0.03 0.06 -0.04 1.41 0.90 1piuB1 GLU 266 H -0.11 0.45 -0.25 -0.55 8.60 8.15 1piuB1 GLU 266 HA -0.04 0.03 0.48 -0.75 4.29 4.01 1piuB1 GLU 266 HB2 -0.04 0.09 0.16 -0.04 2.09 2.26 1piuB1 GLU 266 HB3 -0.05 0.14 0.18 -0.04 1.99 2.23 1piuB1 GLU 266 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1piuB1 GLU 266 HG3 -0.03 -0.04 -0.13 -0.04 2.34 2.10 1piuB1 GLU 267 H -0.07 0.35 -0.30 -0.55 8.60 8.03 1piuB1 GLU 267 HA -0.03 0.04 0.51 -0.75 4.29 4.06 1piuB1 GLU 267 HB2 -0.05 0.16 0.17 -0.04 2.09 2.33 1piuB1 GLU 267 HB3 -0.03 -0.09 0.05 -0.04 1.99 1.88 1piuB1 GLU 267 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 1piuB1 GLU 267 HG3 -0.04 0.34 0.11 -0.04 2.34 2.70 1piuB1 CYS 268 H -0.05 0.44 -0.15 -0.55 8.50 8.18 1piuB1 CYS 268 HA 0.01 0.15 1.02 -0.75 4.58 5.01 1piuB1 CYS 268 HB2 0.05 -0.14 0.21 -0.04 2.97 3.05 1piuB1 CYS 268 HB3 0.01 0.01 0.03 -0.04 2.97 2.98 1piuB1 LYS 269 H 0.00 0.39 -0.37 -0.55 8.42 7.89 1piuB1 LYS 269 HA 0.09 0.09 0.42 -0.75 4.32 4.16 1piuB1 LYS 269 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1piuB1 LYS 269 HB3 0.01 0.21 0.17 -0.04 1.79 2.14 1piuB1 LYS 269 HG2 -0.01 -0.07 -0.18 -0.04 1.46 1.16 1piuB1 LYS 269 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 1piuB1 LYS 269 HD2 -0.01 0.71 0.17 -0.04 1.69 2.52 1piuB1 LYS 269 HD3 -0.00 -0.41 0.01 -0.04 1.68 1.24 1piuB1 LYS 269 HE2 -0.03 -0.11 0.03 -0.04 2.99 2.85 1piuB1 LYS 269 HE3 -0.03 0.01 0.05 -0.04 2.99 2.98 1piuB1 GLN 270 H 0.02 0.21 -0.16 -0.55 8.47 7.99 1piuB1 GLN 270 HA 0.03 0.09 0.44 -0.75 4.36 4.16 1piuB1 GLN 270 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 1piuB1 GLN 270 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1piuB1 GLN 270 HG2 -0.00 0.03 -0.02 -0.04 2.40 2.36 1piuB1 GLN 270 HG3 0.04 -0.01 -0.20 -0.04 2.39 2.17 1piuB1 GLN 270 HE21 -0.17 0.01 0.00 -0.04 6.97 6.77 1piuB1 GLN 270 HE22 -0.07 0.02 0.01 -0.04 7.69 7.60 1piuB1 GLU 271 H 0.06 0.13 -0.30 -0.55 8.60 7.94 1piuB1 GLU 271 HA 0.08 0.04 0.41 -0.75 4.29 4.06 1piuB1 GLU 271 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 1piuB1 GLU 271 HB3 0.07 0.15 0.11 -0.04 1.99 2.29 1piuB1 GLU 271 HG2 0.08 -0.01 -0.07 -0.04 2.34 2.30 1piuB1 GLU 271 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1piuB1 CYS 272 H 0.11 0.67 -0.03 -0.55 8.50 8.72 1piuB1 CYS 272 HA 0.09 -0.01 0.38 -0.75 4.58 4.28 1piuB1 CYS 272 HB2 0.17 0.10 0.18 -0.04 2.97 3.39 1piuB1 CYS 272 HB3 0.23 0.00 -0.04 -0.04 2.97 3.12 1piuB1 TYR 273 H 0.23 0.69 -0.17 -0.55 8.29 8.49 1piuB1 TYR 273 HA 0.08 0.02 0.40 -0.75 4.56 4.31 1piuB1 TYR 273 HB2 0.01 0.05 0.15 -0.04 3.06 3.22 1piuB1 TYR 273 HB3 0.02 0.11 0.22 -0.04 2.98 3.29 1piuB1 TYR 273 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 1piuB1 TYR 273 HE2 -0.08 0.02 -0.22 -0.04 6.85 6.54 1piuB1 ASP 274 H 0.22 0.62 -0.14 -0.55 8.40 8.55 1piuB1 ASP 274 HA 0.05 -0.03 0.43 -0.75 4.63 4.33 1piuB1 ASP 274 HB2 0.10 0.13 0.17 -0.04 2.71 3.07 1piuB1 ASP 274 HB3 0.08 -0.08 0.04 -0.04 2.70 2.70 1piuB1 LEU 275 H 0.07 0.63 -0.18 -0.55 8.37 8.35 1piuB1 LEU 275 HA 0.02 -0.04 0.42 -0.75 4.35 4.01 1piuB1 LEU 275 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 1piuB1 LEU 275 HB3 -0.03 0.22 0.22 -0.04 1.64 2.01 1piuB1 LEU 275 HG -0.11 -0.07 0.01 -0.04 1.64 1.43 1piuB1 LEU 275 HD13 -0.31 0.00 -0.01 -0.04 0.93 0.57 1piuB1 LEU 275 HD23 -0.44 -0.02 -0.34 -0.04 0.89 0.05 1piuB1 PHE 276 H 0.11 0.63 -0.16 -0.55 8.34 8.36 1piuB1 PHE 276 HA -0.05 -0.01 0.49 -0.75 4.62 4.29 1piuB1 PHE 276 HB2 -0.15 0.20 0.20 -0.04 3.15 3.35 1piuB1 PHE 276 HB3 -0.16 -0.04 -0.04 -0.04 3.06 2.79 1piuB1 PHE 276 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 1piuB1 PHE 276 HE2 -0.05 -0.03 -0.06 -0.04 7.38 7.20 1piuB1 PHE 276 HZ -0.05 -0.01 -0.11 -0.04 7.32 7.12 1piuB1 VAL 277 H -0.09 0.58 -0.01 -0.55 8.24 8.17 1piuB1 VAL 277 HA -0.02 0.00 0.42 -0.75 4.13 3.77 1piuB1 VAL 277 HB -0.09 0.08 0.16 -0.04 2.12 2.24 1piuB1 VAL 277 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1piuB1 VAL 277 HG23 -0.58 0.07 0.03 -0.04 0.95 0.43 1piuB1 GLN 278 H 0.01 0.74 -0.15 -0.55 8.47 8.53 1piuB1 GLN 278 HA 0.05 -0.02 0.37 -0.75 4.36 4.00 1piuB1 GLN 278 HB2 0.03 0.05 0.11 -0.04 2.15 2.31 1piuB1 GLN 278 HB3 0.02 0.14 0.14 -0.04 2.02 2.29 1piuB1 GLN 278 HG2 0.03 -0.04 -0.21 -0.04 2.40 2.14 1piuB1 GLN 278 HG3 0.03 -0.05 0.03 -0.04 2.39 2.36 1piuB1 GLN 278 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1piuB1 GLN 278 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1piuB1 ALA 279 H 0.00 0.50 -0.23 -0.55 8.40 8.12 1piuB1 ALA 279 HA 0.01 -0.02 0.43 -0.75 4.34 4.00 1piuB1 ALA 279 HB3 -0.04 0.05 0.13 -0.04 1.41 1.50 1piuB1 ALA 280 H 0.10 0.60 -0.10 -0.55 8.40 8.45 1piuB1 ALA 280 HA 0.09 -0.03 0.37 -0.75 4.34 4.02 1piuB1 ALA 280 HB3 0.23 0.04 0.08 -0.04 1.41 1.71 1piuB1 GLN 281 H 0.10 0.66 -0.18 -0.55 8.47 8.51 1piuB1 GLN 281 HA 0.09 -0.03 0.43 -0.75 4.36 4.10 1piuB1 GLN 281 HB2 0.10 0.04 0.08 -0.04 2.15 2.34 1piuB1 GLN 281 HB3 0.07 0.14 0.15 -0.04 2.02 2.34 1piuB1 GLN 281 HG2 0.06 0.00 -0.01 -0.04 2.40 2.41 1piuB1 GLN 281 HG3 0.06 -0.04 -0.13 -0.04 2.39 2.25 1piuB1 GLN 281 HE21 0.06 -0.00 0.01 -0.04 6.97 7.00 1piuB1 GLN 281 HE22 0.06 -0.02 0.02 -0.04 7.69 7.70 1piuB1 GLN 282 H 0.05 0.62 -0.12 -0.55 8.47 8.48 1piuB1 GLN 282 HA 0.05 -0.01 0.45 -0.75 4.36 4.10 1piuB1 GLN 282 HB2 0.02 0.16 0.20 -0.04 2.15 2.49 1piuB1 GLN 282 HB3 0.01 -0.09 0.04 -0.04 2.02 1.95 1piuB1 GLN 282 HG2 0.03 -0.06 0.01 -0.04 2.40 2.34 1piuB1 GLN 282 HG3 0.03 0.22 0.07 -0.04 2.39 2.67 1piuB1 GLN 282 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 1piuB1 GLN 282 HE22 0.02 -0.00 -0.10 -0.04 7.69 7.56 1piuB1 GLU 283 H 0.05 0.51 -0.16 -0.55 8.60 8.46 1piuB1 GLU 283 HA 0.01 0.01 0.44 -0.75 4.29 3.99 1piuB1 GLU 283 HB2 0.06 0.17 0.14 -0.04 2.09 2.42 1piuB1 GLU 283 HB3 0.06 -0.06 0.02 -0.04 1.99 1.96 1piuB1 GLU 283 HG2 0.03 0.27 0.05 -0.04 2.34 2.64 1piuB1 GLU 283 HG3 0.04 -0.05 -0.07 -0.04 2.34 2.22 1piuB1 LYS 284 H 0.08 0.46 -0.21 -0.55 8.42 8.19 1piuB1 LYS 284 HA 0.11 -0.01 0.40 -0.75 4.32 4.07 1piuB1 LYS 284 HB2 0.07 0.15 0.21 -0.04 1.87 2.26 1piuB1 LYS 284 HB3 0.06 -0.08 0.03 -0.04 1.79 1.75 1piuB1 LYS 284 HG2 0.01 -0.09 0.05 -0.04 1.46 1.39 1piuB1 LYS 284 HG3 0.05 0.47 0.09 -0.04 1.46 2.02 1piuB1 LYS 284 HD2 0.07 -0.01 0.00 -0.04 1.69 1.71 1piuB1 LYS 284 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.60 1piuB1 LYS 284 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 1piuB1 LYS 284 HE3 -0.25 -0.00 -0.05 -0.04 2.99 2.66 1piuB1 ASP 285 H 0.09 0.69 0.00 -0.55 8.40 8.64 1piuB1 ASP 285 HA 0.07 -0.03 0.39 -0.75 4.63 4.31 1piuB1 ASP 285 HB2 0.08 0.13 0.13 -0.04 2.71 3.02 1piuB1 ASP 285 HB3 0.05 -0.06 0.05 -0.04 2.70 2.70 1piuB1 TRP 286 H 0.25 0.47 -0.43 -0.55 7.97 7.71 1piuB1 TRP 286 HA -0.03 -0.01 0.37 -0.75 4.62 4.20 1piuB1 TRP 286 HB2 -0.16 0.05 0.13 -0.04 3.23 3.20 1piuB1 TRP 286 HB3 -0.08 0.29 0.12 -0.04 3.23 3.53 1piuB1 TRP 286 HD1 -0.08 0.04 -0.21 -0.04 7.22 6.93 1piuB1 TRP 286 HE1 -0.14 -0.00 -0.08 -0.04 10.20 9.94 1piuB1 TRP 286 HE3 -0.23 0.13 -0.02 -0.04 7.59 7.43 1piuB1 TRP 286 HZ2 -0.11 -0.05 -0.36 -0.04 7.44 6.88 1piuB1 TRP 286 HZ3 -0.21 -0.07 -0.36 -0.04 7.13 6.45 1piuB1 TRP 286 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.09 1piuB1 ALA 287 H 0.16 0.63 -0.49 -0.55 8.40 8.16 1piuB1 ALA 287 HA -0.05 -0.01 0.40 -0.75 4.34 3.94 1piuB1 ALA 287 HB3 0.26 0.00 0.12 -0.04 1.41 1.75 1piuB1 ASP 288 H 0.03 0.46 -0.10 -0.55 8.40 8.24 1piuB1 ASP 288 HA 0.05 0.01 0.33 -0.75 4.63 4.26 1piuB1 ASP 288 HB2 0.01 0.16 0.12 -0.04 2.71 2.96 1piuB1 ASP 288 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 1piuB1 TYR 289 H -0.13 0.27 -0.33 -0.55 8.29 7.55 1piuB1 TYR 289 HA -0.18 0.07 0.55 -0.75 4.56 4.24 1piuB1 TYR 289 HB2 -0.28 -0.03 0.05 -0.04 3.06 2.76 1piuB1 TYR 289 HB3 -0.78 0.16 0.10 -0.04 2.98 2.41 1piuB1 TYR 289 HD2 -0.93 0.04 -0.04 -0.04 7.15 6.18 1piuB1 TYR 289 HE2 -0.17 -0.00 -0.03 -0.04 6.85 6.61 1piuB1 LEU 290 H -0.61 0.42 -0.09 -0.55 8.37 7.55 1piuB1 LEU 290 HA -0.71 0.06 0.43 -0.75 4.35 3.38 1piuB1 LEU 290 HB2 -0.96 0.17 0.11 -0.04 1.64 0.91 1piuB1 LEU 290 HB3 -1.19 -0.03 0.07 -0.04 1.64 0.46 1piuB1 LEU 290 HG -0.60 -0.03 -0.01 -0.04 1.64 0.96 1piuB1 LEU 290 HD13 -0.14 0.03 0.03 -0.04 0.93 0.81 1piuB1 LEU 290 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 1piuB1 PHE 291 H -0.24 0.72 -0.09 -0.55 8.34 8.17 1piuB1 PHE 291 HA 0.00 0.37 0.77 -0.75 4.62 5.01 1piuB1 PHE 291 HB2 -0.02 0.04 0.05 -0.04 3.15 3.18 1piuB1 PHE 291 HB3 -0.01 -0.13 0.01 -0.04 3.06 2.90 1piuB1 PHE 291 HD2 0.03 0.13 -0.02 -0.04 7.28 7.38 1piuB1 PHE 291 HE2 0.06 0.05 -0.19 -0.04 7.38 7.26 1piuB1 PHE 291 HZ 0.09 0.03 -0.20 -0.04 7.32 7.19 1piuB1 ARG 292 H -0.11 0.30 -0.61 -0.55 8.46 7.49 1piuB1 ARG 292 HA -0.01 0.05 0.46 -0.75 4.34 4.09 1piuB1 ARG 292 HB2 -0.06 -0.09 0.10 -0.04 1.90 1.80 1piuB1 ARG 292 HB3 -0.09 0.25 0.26 -0.04 1.80 2.18 1piuB1 ARG 292 HG2 -0.26 0.21 0.03 -0.04 1.67 1.61 1piuB1 ARG 292 HG3 -0.21 -0.05 -0.18 -0.04 1.67 1.19 1piuB1 ARG 292 HD2 -0.11 -0.07 -0.00 -0.04 3.22 2.99 1piuB1 ARG 292 HD3 -0.16 -0.00 0.09 -0.04 3.22 3.10 1piuB1 ASP 293 H -0.04 0.19 -0.26 -0.55 8.40 7.74 1piuB1 ASP 293 HA -0.06 0.20 0.86 -0.75 4.63 4.87 1piuB1 ASP 293 HB2 -0.06 0.04 0.08 -0.04 2.71 2.73 1piuB1 ASP 293 HB3 -0.05 -0.06 0.20 -0.04 2.70 2.75 1piuB1 GLY 294 H 0.02 0.32 -0.48 -0.55 8.43 7.74 1piuB1 GLY 294 HA2 -0.07 -0.05 0.34 -0.51 4.01 3.72 1piuB1 GLY 294 HA3 -0.30 0.20 0.89 -0.51 4.01 4.29 1piuB1 SER 295 H -0.03 0.05 0.14 -0.55 8.46 8.07 1piuB1 SER 295 HA 0.40 0.22 0.81 -0.75 4.49 5.17 1piuB1 SER 295 HB2 -0.29 0.21 0.44 -0.04 3.95 4.28 1piuB1 SER 295 HB3 -0.30 -0.12 0.17 -0.04 3.93 3.65 1piuB1 MET 296 H -0.02 0.58 0.32 -0.55 8.47 8.81 1piuB1 MET 296 HA 0.07 0.12 0.69 -0.75 4.52 4.65 1piuB1 MET 296 HB2 -0.07 -0.08 0.15 -0.04 2.15 2.11 1piuB1 MET 296 HB3 0.06 0.06 -0.12 -0.04 2.03 1.99 1piuB1 MET 296 HG2 0.13 -0.05 -0.06 -0.04 2.63 2.60 1piuB1 MET 296 HG3 -0.07 0.10 -0.15 -0.04 2.56 2.40 1piuB1 MET 296 HE3 -0.75 0.00 -0.16 -0.04 2.10 1.15 1piuB1 ILE 297 H -0.06 0.15 0.14 -0.55 8.25 7.93 1piuB1 ILE 297 HA -0.06 -0.01 0.42 -0.75 4.18 3.78 1piuB1 ILE 297 HB -0.12 0.06 0.10 -0.04 1.89 1.89 1piuB1 ILE 297 HG12 -0.05 -0.01 0.06 -0.04 1.49 1.46 1piuB1 ILE 297 HG13 -0.04 -0.04 0.13 -0.04 1.21 1.21 1piuB1 ILE 297 HG23 -0.11 0.01 -0.09 -0.04 0.93 0.70 1piuB1 ILE 297 HD13 -0.05 0.02 0.03 -0.04 0.88 0.84 1piuB1 GLY 298 H -0.05 0.10 0.18 -0.55 8.43 8.12 1piuB1 GLY 298 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1piuB1 GLY 298 HA3 -0.08 0.07 0.33 -0.51 4.01 3.82 1piuB1 LEU 299 H -0.04 0.43 -0.72 -0.55 8.37 7.49 1piuB1 LEU 299 HA 0.07 0.03 0.73 -0.75 4.35 4.43 1piuB1 LEU 299 HB2 0.10 0.11 -0.25 -0.04 1.64 1.56 1piuB1 LEU 299 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 1piuB1 LEU 299 HG 0.34 -0.07 -0.25 -0.04 1.64 1.61 1piuB1 LEU 299 HD13 0.23 -0.00 -0.06 -0.04 0.93 1.06 1piuB1 LEU 299 HD23 0.21 0.01 -0.05 -0.04 0.89 1.01 1piuB1 ASN 300 H -0.14 0.20 0.16 -0.55 8.53 8.21 1piuB1 ASN 300 HA -1.46 0.20 0.57 -0.75 4.76 3.32 1piuB1 ASN 300 HB2 -0.36 -0.07 0.19 -0.04 2.88 2.60 1piuB1 ASN 300 HB3 -0.28 0.22 -0.07 -0.04 2.79 2.61 1piuB1 ASN 300 HD21 -0.05 0.05 -0.09 -0.04 7.03 6.90 1piuB1 ASN 300 HD22 -0.10 0.12 -0.16 -0.04 7.74 7.57 1piuB1 LYS 301 H -0.53 0.00 0.14 -0.55 8.42 7.48 1piuB1 LYS 301 HA 0.16 0.11 0.38 -0.75 4.32 4.22 1piuB1 LYS 301 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.87 1piuB1 LYS 301 HB3 0.08 0.07 -0.01 -0.04 1.79 1.88 1piuB1 LYS 301 HG2 0.16 0.07 -0.10 -0.04 1.46 1.55 1piuB1 LYS 301 HG3 0.47 0.02 0.00 -0.04 1.46 1.91 1piuB1 LYS 301 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 1piuB1 LYS 301 HD3 0.11 0.19 0.01 -0.04 1.68 1.95 1piuB1 LYS 301 HE2 -0.69 0.00 0.14 -0.04 2.99 2.40 1piuB1 LYS 301 HE3 -0.30 0.00 0.22 -0.04 2.99 2.88 1piuB1 ASP 302 H -0.07 0.10 -0.09 -0.55 8.40 7.78 1piuB1 ASP 302 HA 0.01 0.12 0.42 -0.75 4.63 4.42 1piuB1 ASP 302 HB2 -0.03 -0.03 0.04 -0.04 2.71 2.64 1piuB1 ASP 302 HB3 -0.01 0.08 0.00 -0.04 2.70 2.73 1piuB1 ILE 303 H -0.04 0.03 -0.24 -0.55 8.25 7.46 1piuB1 ILE 303 HA 0.03 0.10 0.41 -0.75 4.18 3.97 1piuB1 ILE 303 HB -0.01 -0.19 0.11 -0.04 1.89 1.76 1piuB1 ILE 303 HG12 0.01 -0.08 -0.03 -0.04 1.49 1.35 1piuB1 ILE 303 HG13 0.05 0.05 -0.10 -0.04 1.21 1.17 1piuB1 ILE 303 HG23 0.08 0.07 -0.18 -0.04 0.93 0.86 1piuB1 ILE 303 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1piuB1 LEU 304 H 0.07 0.57 -0.06 -0.55 8.37 8.40 1piuB1 LEU 304 HA 0.19 0.03 0.40 -0.75 4.35 4.22 1piuB1 LEU 304 HB2 0.29 0.01 0.08 -0.04 1.64 1.98 1piuB1 LEU 304 HB3 0.24 0.08 0.12 -0.04 1.64 2.05 1piuB1 LEU 304 HG 0.25 -0.03 0.01 -0.04 1.64 1.83 1piuB1 LEU 304 HD13 0.37 -0.00 -0.06 -0.04 0.93 1.20 1piuB1 LEU 304 HD23 0.20 0.00 -0.28 -0.04 0.89 0.76 1piuB1 CYS 305 H 0.08 0.53 -0.12 -0.55 8.50 8.45 1piuB1 CYS 305 HA 0.04 0.02 0.43 -0.75 4.58 4.31 1piuB1 CYS 305 HB2 0.02 0.08 0.14 -0.04 2.97 3.17 1piuB1 CYS 305 HB3 -0.02 -0.03 0.04 -0.04 2.97 2.91 1piuB1 GLN 306 H 0.04 0.41 -0.30 -0.55 8.47 8.08 1piuB1 GLN 306 HA -0.02 0.04 0.46 -0.75 4.36 4.09 1piuB1 GLN 306 HB2 0.05 0.16 0.22 -0.04 2.15 2.54 1piuB1 GLN 306 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 1piuB1 GLN 306 HG2 0.01 0.27 0.12 -0.04 2.40 2.77 1piuB1 GLN 306 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.28 1piuB1 GLN 306 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1piuB1 GLN 306 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1piuB1 TYR 307 H 0.19 0.56 -0.04 -0.55 8.29 8.45 1piuB1 TYR 307 HA 0.09 -0.01 0.45 -0.75 4.56 4.33 1piuB1 TYR 307 HB2 0.02 0.02 0.11 -0.04 3.06 3.17 1piuB1 TYR 307 HB3 0.07 0.11 0.13 -0.04 2.98 3.25 1piuB1 TYR 307 HD2 0.06 -0.02 -0.02 -0.04 7.15 7.13 1piuB1 TYR 307 HE2 0.17 0.06 -0.15 -0.04 6.85 6.89 1piuB1 VAL 308 H 0.10 0.60 -0.15 -0.55 8.24 8.25 1piuB1 VAL 308 HA -0.03 0.01 0.40 -0.75 4.13 3.76 1piuB1 VAL 308 HB -0.03 0.10 0.15 -0.04 2.12 2.29 1piuB1 VAL 308 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 1piuB1 VAL 308 HG23 0.10 0.05 -0.04 -0.04 0.95 1.02 1piuB1 GLU 309 H -0.16 0.51 -0.20 -0.55 8.60 8.20 1piuB1 GLU 309 HA -0.41 -0.01 0.41 -0.75 4.29 3.53 1piuB1 GLU 309 HB2 -0.22 0.14 0.16 -0.04 2.09 2.13 1piuB1 GLU 309 HB3 -0.33 -0.04 -0.02 -0.04 1.99 1.56 1piuB1 GLU 309 HG2 -2.59 -0.07 -0.00 -0.04 2.34 -0.36 1piuB1 GLU 309 HG3 -0.61 0.17 0.08 -0.04 2.34 1.94 1piuB1 TYR 310 H 0.06 0.57 -0.14 -0.55 8.29 8.24 1piuB1 TYR 310 HA -0.02 0.03 0.39 -0.75 4.56 4.21 1piuB1 TYR 310 HB2 -0.02 0.06 0.03 -0.04 3.06 3.09 1piuB1 TYR 310 HB3 -0.10 0.03 0.20 -0.04 2.98 3.06 1piuB1 TYR 310 HD2 -0.10 0.08 -0.07 -0.04 7.15 7.02 1piuB1 TYR 310 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1piuB1 ILE 311 H -0.20 0.71 -0.06 -0.55 8.25 8.15 1piuB1 ILE 311 HA -0.45 -0.01 0.41 -0.75 4.18 3.37 1piuB1 ILE 311 HB -0.25 0.07 0.14 -0.04 1.89 1.82 1piuB1 ILE 311 HG12 -0.95 0.18 0.12 -0.04 1.49 0.81 1piuB1 ILE 311 HG13 -0.92 -0.05 -0.03 -0.04 1.21 0.17 1piuB1 ILE 311 HG23 -0.17 -0.03 -0.02 -0.04 0.93 0.66 1piuB1 ILE 311 HD13 -0.27 -0.02 -0.01 -0.04 0.88 0.53 1piuB1 THR 312 H -0.06 0.64 -0.13 -0.55 8.28 8.19 1piuB1 THR 312 HA -0.00 -0.02 0.40 -0.75 4.39 4.01 1piuB1 THR 312 HB 0.27 0.06 0.14 -0.04 4.32 4.75 1piuB1 THR 312 HG23 0.13 -0.02 -0.12 -0.04 1.22 1.17 1piuB1 ASN 313 H 0.02 0.56 -0.18 -0.55 8.53 8.38 1piuB1 ASN 313 HA -0.06 -0.02 0.39 -0.75 4.76 4.32 1piuB1 ASN 313 HB2 -0.02 0.23 0.18 -0.04 2.88 3.23 1piuB1 ASN 313 HB3 -0.04 -0.04 -0.04 -0.04 2.79 2.63 1piuB1 ASN 313 HD21 0.11 0.44 -0.22 -0.04 7.03 7.31 1piuB1 ASN 313 HD22 0.07 -0.08 -0.11 -0.04 7.74 7.58 1piuB1 ILE 314 H -0.23 0.41 -0.20 -0.55 8.25 7.68 1piuB1 ILE 314 HA -0.15 0.00 0.38 -0.75 4.18 3.66 1piuB1 ILE 314 HB -0.30 0.14 0.18 -0.04 1.89 1.87 1piuB1 ILE 314 HG12 -0.24 -0.05 0.04 -0.04 1.49 1.20 1piuB1 ILE 314 HG13 -0.46 0.16 0.10 -0.04 1.21 0.97 1piuB1 ILE 314 HG23 -0.16 -0.02 -0.13 -0.04 0.93 0.58 1piuB1 ILE 314 HD13 -0.62 -0.03 -0.02 -0.04 0.88 0.17 1piuB1 ARG 315 H -0.17 0.58 -0.06 -0.55 8.46 8.27 1piuB1 ARG 315 HA -0.12 0.01 0.40 -0.75 4.34 3.88 1piuB1 ARG 315 HB2 -0.09 0.04 0.06 -0.04 1.90 1.87 1piuB1 ARG 315 HB3 -0.01 -0.07 -0.04 -0.04 1.80 1.64 1piuB1 ARG 315 HG2 -0.13 0.38 0.05 -0.04 1.67 1.93 1piuB1 ARG 315 HG3 -0.03 -0.08 -0.22 -0.04 1.67 1.30 1piuB1 ARG 315 HD2 -0.09 -0.06 -0.00 -0.04 3.22 3.03 1piuB1 ARG 315 HD3 -0.15 -0.08 -0.07 -0.04 3.22 2.88 1piuB1 MET 316 H -0.28 0.70 -0.09 -0.55 8.47 8.26 1piuB1 MET 316 HA -0.62 -0.01 0.38 -0.75 4.52 3.51 1piuB1 MET 316 HB2 -0.27 0.10 0.05 -0.04 2.15 1.99 1piuB1 MET 316 HB3 -0.35 -0.02 -0.09 -0.04 2.03 1.53 1piuB1 MET 316 HG2 -1.57 -0.08 -0.01 -0.04 2.63 0.93 1piuB1 MET 316 HG3 -0.53 0.15 0.07 -0.04 2.56 2.20 1piuB1 MET 316 HE3 -0.37 0.03 -0.00 -0.04 2.10 1.71 1piuB1 GLN 317 H -0.16 0.57 -0.17 -0.55 8.47 8.17 1piuB1 GLN 317 HA -0.08 0.16 0.45 -0.75 4.36 4.14 1piuB1 GLN 317 HB2 -0.08 0.01 0.11 -0.04 2.15 2.15 1piuB1 GLN 317 HB3 -0.09 0.11 0.13 -0.04 2.02 2.13 1piuB1 GLN 317 HG2 -0.06 -0.02 -0.14 -0.04 2.40 2.14 1piuB1 GLN 317 HG3 -0.05 -0.02 0.05 -0.04 2.39 2.32 1piuB1 GLN 317 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1piuB1 GLN 317 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.61 1piuB1 ALA 318 H -0.12 0.42 -0.33 -0.55 8.40 7.82 1piuB1 ALA 318 HA -0.07 -0.00 0.42 -0.75 4.34 3.92 1piuB1 ALA 318 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1piuB1 VAL 319 H -0.11 0.35 -0.47 -0.55 8.24 7.46 1piuB1 VAL 319 HA -0.03 0.17 0.93 -0.75 4.13 4.44 1piuB1 VAL 319 HB 0.02 -0.06 0.15 -0.04 2.12 2.19 1piuB1 VAL 319 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 1piuB1 VAL 319 HG23 -0.13 0.06 0.02 -0.04 0.95 0.87 1piuB1 GLY 320 H -0.06 0.44 -0.34 -0.55 8.43 7.93 1piuB1 GLY 320 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1piuB1 GLY 320 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 1piuB1 LEU 321 H -0.08 0.64 -0.04 -0.55 8.37 8.34 1piuB1 LEU 321 HA 0.01 0.11 0.80 -0.75 4.35 4.52 1piuB1 LEU 321 HB2 -0.19 0.00 -0.01 -0.04 1.64 1.41 1piuB1 LEU 321 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 1piuB1 LEU 321 HG -0.00 0.10 -0.19 -0.04 1.64 1.50 1piuB1 LEU 321 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.68 1piuB1 LEU 321 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.96 1piuB1 ASP 322 H 0.07 0.05 0.09 -0.55 8.40 8.07 1piuB1 ASP 322 HA -0.00 0.08 0.43 -0.75 4.63 4.38 1piuB1 ASP 322 HB2 0.00 -0.04 0.00 -0.04 2.71 2.64 1piuB1 ASP 322 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 1piuB1 LEU 323 H 0.00 0.10 0.12 -0.55 8.37 8.04 1piuB1 LEU 323 HA -0.06 0.16 0.63 -0.75 4.35 4.34 1piuB1 LEU 323 HB2 0.00 -0.03 0.14 -0.04 1.64 1.72 1piuB1 LEU 323 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 1piuB1 LEU 323 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 1piuB1 LEU 323 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1piuB1 LEU 323 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1piuB1 PRO 324 HA -0.03 0.12 0.57 -0.51 4.44 4.58 1piuB1 PRO 324 HB2 -0.86 -0.02 0.00 -0.04 2.28 1.37 1piuB1 PRO 324 HB3 -0.53 0.03 0.02 -0.04 2.02 1.49 1piuB1 PRO 324 HG2 -1.10 -0.01 0.00 -0.04 2.03 0.89 1piuB1 PRO 324 HG3 -0.57 0.03 -0.01 -0.04 2.03 1.44 1piuB1 PRO 324 HD2 -0.17 0.05 0.20 -0.04 3.68 3.72 1piuB1 PRO 324 HD3 -0.22 0.37 0.18 -0.04 3.65 3.94 1piuB1 PHE 325 H -0.09 0.11 -0.11 -0.55 8.34 7.70 1piuB1 PHE 325 HA 0.03 0.20 0.95 -0.75 4.62 5.05 1piuB1 PHE 325 HB2 0.01 0.06 -0.06 -0.04 3.15 3.13 1piuB1 PHE 325 HB3 0.03 0.01 0.03 -0.04 3.06 3.09 1piuB1 PHE 325 HD2 0.00 0.07 -0.01 -0.04 7.28 7.30 1piuB1 PHE 325 HE2 0.00 0.00 -0.06 -0.04 7.38 7.28 1piuB1 PHE 325 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 1piuB1 ASN 326 H 0.20 0.09 0.09 -0.55 8.53 8.37 1piuB1 ASN 326 HA 0.08 0.03 0.46 -0.75 4.76 4.57 1piuB1 ASN 326 HB2 0.06 0.07 0.03 -0.04 2.88 3.00 1piuB1 ASN 326 HB3 0.08 -0.01 0.10 -0.04 2.79 2.91 1piuB1 ASN 326 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 1piuB1 ASN 326 HD22 0.08 0.01 0.05 -0.04 7.74 7.84 1piuB1 THR 327 H 0.06 0.06 0.17 -0.55 8.28 8.02 1piuB1 THR 327 HA 0.09 0.08 0.38 -0.75 4.39 4.18 1piuB1 THR 327 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 1piuB1 THR 327 HG23 0.06 0.00 -0.07 -0.04 1.22 1.17 1piuB1 ARG 328 H 0.13 0.32 0.23 -0.55 8.46 8.59 1piuB1 ARG 328 HA 0.05 0.04 0.46 -0.75 4.34 4.14 1piuB1 ARG 328 HB2 0.02 -0.07 0.11 -0.04 1.90 1.93 1piuB1 ARG 328 HB3 0.05 0.14 -0.25 -0.04 1.80 1.69 1piuB1 ARG 328 HG2 0.14 -0.04 -0.35 -0.04 1.67 1.37 1piuB1 ARG 328 HG3 0.02 0.02 -0.10 -0.04 1.67 1.57 1piuB1 ARG 328 HD2 0.11 0.15 -0.16 -0.04 3.22 3.27 1piuB1 ARG 328 HD3 0.14 -0.07 -0.12 -0.04 3.22 3.13 1piuB1 SER 329 H -0.00 0.11 0.10 -0.55 8.46 8.12 1piuB1 SER 329 HA 0.04 0.14 0.69 -0.75 4.49 4.60 1piuB1 SER 329 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.95 1piuB1 SER 329 HB3 0.00 0.00 0.05 -0.04 3.93 3.95 1piuB1 ASN 330 H -0.28 0.10 0.10 -0.55 8.53 7.90 1piuB1 ASN 330 HA -1.40 0.10 0.34 -0.75 4.76 3.05 1piuB1 ASN 330 HB2 -0.28 0.05 0.11 -0.04 2.88 2.72 1piuB1 ASN 330 HB3 -0.19 -0.01 0.06 -0.04 2.79 2.61 1piuB1 ASN 330 HD21 0.07 0.03 -0.14 -0.04 7.03 6.95 1piuB1 ASN 330 HD22 0.04 0.04 -0.05 -0.04 7.74 7.73 1piuB1 PRO 331 HA -0.08 0.11 0.47 -0.51 4.44 4.43 1piuB1 PRO 331 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 1piuB1 PRO 331 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 1piuB1 PRO 331 HG2 0.05 -0.02 -0.36 -0.04 2.03 1.66 1piuB1 PRO 331 HG3 -0.06 0.14 -0.01 -0.04 2.03 2.07 1piuB1 PRO 331 HD2 -0.03 0.01 0.13 -0.04 3.68 3.75 1piuB1 PRO 331 HD3 -0.63 0.17 0.13 -0.04 3.65 3.29 1piuB1 ILE 332 H -0.20 0.07 -0.33 -0.55 8.25 7.23 1piuB1 ILE 332 HA -0.23 0.26 0.86 -0.75 4.18 4.32 1piuB1 ILE 332 HB -1.64 -0.05 0.13 -0.04 1.89 0.29 1piuB1 ILE 332 HG12 -0.38 -0.02 -0.00 -0.04 1.49 1.05 1piuB1 ILE 332 HG13 -0.65 -0.06 0.10 -0.04 1.21 0.55 1piuB1 ILE 332 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 1piuB1 ILE 332 HD13 -1.17 0.02 0.01 -0.04 0.88 -0.30 1piuB1 PRO 333 HA -0.09 0.03 0.35 -0.51 4.44 4.23 1piuB1 PRO 333 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 1piuB1 PRO 333 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 1piuB1 PRO 333 HG2 -0.01 0.05 0.01 -0.04 2.03 2.05 1piuB1 PRO 333 HG3 -0.07 0.08 0.03 -0.04 2.03 2.03 1piuB1 PRO 333 HD2 0.00 0.11 0.01 -0.04 3.68 3.76 1piuB1 PRO 333 HD3 -0.10 0.26 -0.53 -0.04 3.65 3.24 1piuB1 TRP 334 H -0.02 0.12 -0.41 -0.55 7.97 7.12 1piuB1 TRP 334 HA 0.04 0.09 0.34 -0.75 4.62 4.33 1piuB1 TRP 334 HB2 0.13 0.04 0.03 -0.04 3.23 3.39 1piuB1 TRP 334 HB3 0.05 0.01 0.05 -0.04 3.23 3.30 1piuB1 TRP 334 HD1 0.02 -0.00 -0.00 -0.04 7.22 7.20 1piuB1 TRP 334 HE1 -0.00 0.05 0.06 -0.04 10.20 10.26 1piuB1 TRP 334 HE3 0.30 -0.03 -0.53 -0.04 7.59 7.29 1piuB1 TRP 334 HZ2 -0.02 0.18 0.03 -0.04 7.44 7.59 1piuB1 TRP 334 HZ3 0.06 -0.05 -0.26 -0.04 7.13 6.84 1piuB1 TRP 334 HH2 0.00 0.10 -0.07 -0.04 7.19 7.18 1piuB1 ILE 335 H -0.67 0.60 -0.27 -0.55 8.25 7.37 1piuB1 ILE 335 HA 0.26 0.06 0.36 -0.75 4.18 4.11 1piuB1 ILE 335 HB -0.90 0.03 0.10 -0.04 1.89 1.09 1piuB1 ILE 335 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.40 1piuB1 ILE 335 HG13 0.17 -0.05 -0.06 -0.04 1.21 1.23 1piuB1 ILE 335 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.72 1piuB1 ILE 335 HD13 0.22 0.01 -0.07 -0.04 0.88 0.99 1piuB1 ASN 336 H -0.00 0.44 -0.28 -0.55 8.53 8.15 1piuB1 ASN 336 HA 0.06 -0.11 0.31 -0.75 4.76 4.27 1piuB1 ASN 336 HB2 0.02 0.21 0.08 -0.04 2.88 3.15 1piuB1 ASN 336 HB3 0.01 0.06 0.02 -0.04 2.79 2.84 1piuB1 ASN 336 HD21 0.06 -0.06 0.03 -0.04 7.03 7.01 1piuB1 ASN 336 HD22 0.03 0.04 0.04 -0.04 7.74 7.80 1piuB1 THR 337 H 0.04 0.42 -0.59 -0.55 8.28 7.59 1piuB1 THR 337 HA -0.23 0.07 0.41 -0.75 4.39 3.89 1piuB1 THR 337 HB -0.44 0.12 0.07 -0.04 4.32 4.03 1piuB1 THR 337 HG23 -0.83 -0.01 -0.08 -0.04 1.22 0.26 1piuB1 TRP 338 H -0.00 0.41 -0.15 -0.55 7.97 7.68 1piuB1 TRP 338 HA -0.35 0.19 0.80 -0.75 4.62 4.50 1piuB1 TRP 338 HB2 -1.29 0.01 0.01 -0.04 3.23 1.92 1piuB1 TRP 338 HB3 -1.83 -0.04 0.08 -0.04 3.23 1.39 1piuB1 TRP 338 HD1 0.02 0.05 0.08 -0.04 7.22 7.32 1piuB1 TRP 338 HE1 0.17 0.00 -0.07 -0.04 10.20 10.26 1piuB1 TRP 338 HE3 -0.29 0.03 -0.03 -0.04 7.59 7.26 1piuB1 TRP 338 HZ2 0.00 0.03 -0.20 -0.04 7.44 7.23 1piuB1 TRP 338 HZ3 0.01 -0.03 -0.07 -0.04 7.13 6.99 1piuB1 TRP 338 HH2 0.02 0.02 -0.09 -0.04 7.19 7.10 1piuB1 LEU 339 H 0.00 0.11 -0.25 -0.55 8.37 7.69 1piuB1 LEU 339 HA 0.01 0.21 0.80 -0.75 4.35 4.61 1piuB1 LEU 339 HB2 0.14 -0.01 0.06 -0.04 1.64 1.79 1piuB1 LEU 339 HB3 0.20 -0.10 0.12 -0.04 1.64 1.81 1piuB1 LEU 339 HG 0.21 0.04 -0.07 -0.04 1.64 1.78 1piuB1 LEU 339 HD13 0.25 0.06 -0.29 -0.04 0.93 0.91 1piuB1 LEU 339 HD23 0.47 -0.02 -0.08 -0.04 0.89 1.23 1piuB1 VAL 340 H 0.10 -0.00 0.01 -0.55 8.24 7.80 1piuB1 VAL 340 HA 0.01 0.26 0.48 -0.75 4.13 4.12 1piuB1 VAL 340 HB 0.08 -0.04 -0.02 -0.04 2.12 2.10 1piuB1 VAL 340 HG13 0.03 -0.00 0.02 -0.04 0.97 0.98 1piuB1 VAL 340 HG23 0.03 0.01 -0.30 -0.04 0.95 0.65