============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 16 0.900 130.053 47.443 75.158 -99.200 -91.000 TYR 19 0.840 130.599 46.829 80.673 -99.200 -91.000 TYR 21 0.840 133.014 41.433 87.720 -99.200 -91.000 TYR 23 0.840 129.734 32.489 80.430 -99.200 -91.000 TYR 30 0.840 153.054 39.847 66.813 -99.200 -91.000 TYR 38 0.840 169.533 54.696 81.163 -99.200 -91.000 TYR 44 0.840 162.487 56.807 67.790 -99.200 -91.000 HIS 47 0.900 151.833 56.168 65.828 -99.200 -91.000 PHE 48 1.000 152.711 58.832 69.771 -99.200 -91.000 PHE 54 1.000 159.443 57.188 83.139 -99.200 -91.000 TRP 64 1.040 154.800 58.750 73.726 -99.200 -91.000 TRP6 64 1.020 156.537 57.312 74.377 -99.200 -91.000 TYR 67 0.840 148.448 54.266 77.461 -99.200 -91.000 TRP 73 1.040 151.787 53.950 90.887 -99.200 -91.000 TRP6 73 1.020 149.752 52.772 90.692 -99.200 -91.000 TYR 80 0.840 156.609 41.848 91.212 -99.200 -91.000 PHE 105 1.000 153.859 51.779 75.031 -99.200 -91.000 TYR 117 0.840 165.526 45.650 85.999 -99.200 -91.000 PHE 137 1.000 150.929 56.629 86.430 -99.200 -91.000 PHE 148 1.000 142.797 35.531 80.537 -99.200 -91.000 PHE 152 1.000 146.550 33.925 80.842 -99.200 -91.000 PHE 160 1.000 133.858 29.925 77.604 -99.200 -91.000 TYR 168 0.840 143.515 30.101 80.986 -99.200 -91.000 TYR 170 0.840 145.050 28.771 75.552 -99.200 -91.000 PHE 173 1.000 138.842 31.346 63.620 -99.200 -91.000 PHE 182 1.000 136.706 48.231 56.566 -99.200 -91.000 TYR 183 0.840 140.915 52.844 62.435 -99.200 -91.000 TYR 194 0.840 133.817 50.523 78.312 -99.200 -91.000 HIS 228 0.900 119.035 51.546 84.883 -99.200 -91.000 PHE 231 1.000 121.798 51.040 77.311 -99.200 -91.000 PHE 232 1.000 122.319 42.895 83.569 -99.200 -91.000 TYR 234 0.840 124.731 43.236 73.894 -99.200 -91.000 HIS 265 0.900 127.211 45.330 63.883 -99.200 -91.000 TRP 266 1.040 122.639 43.321 62.109 -99.200 -91.000 TRP6 266 1.020 122.882 45.526 61.332 -99.200 -91.000 TYR 272 0.840 125.314 47.441 76.027 -99.200 -91.000 PHE 281 1.000 129.195 50.845 53.025 -99.200 -91.000 PHE 282 1.000 133.680 44.859 57.776 -99.200 -91.000 TYR 291 0.840 132.498 30.733 56.062 -99.200 -91.000 PHE 300 1.000 129.301 54.593 71.265 -99.200 -91.000 TYR 322 0.840 134.203 52.571 55.320 -99.200 -91.000 PHE 326 1.000 130.756 55.886 55.424 -99.200 -91.000 TRP 328 1.040 134.778 58.471 58.519 -99.200 -91.000 TRP6 328 1.020 135.213 60.329 59.924 -99.200 -91.000 TYR 332 0.840 142.103 44.548 53.400 -99.200 -91.000 PHE 333 1.000 145.271 46.618 59.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4eE1 LYS 3 HA -0.03 0.04 0.12 -0.75 4.32 3.69 1s4eE1 LYS 3 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.81 1s4eE1 LYS 3 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.72 1s4eE1 ILE 4 H -0.02 0.48 0.33 -0.55 8.25 8.48 1s4eE1 ILE 4 HA -0.03 0.19 1.03 -0.75 4.18 4.62 1s4eE1 ILE 4 HB -0.03 -0.04 0.03 -0.04 1.89 1.81 1s4eE1 ILE 4 HG12 -0.04 0.11 0.09 -0.04 1.49 1.61 1s4eE1 ILE 4 HG13 -0.02 -0.07 -0.04 -0.04 1.21 1.04 1s4eE1 ILE 4 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.70 1s4eE1 ILE 4 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 1s4eE1 THR 5 H -0.03 0.19 0.18 -0.55 8.28 8.07 1s4eE1 THR 5 HA -0.02 0.27 1.04 -0.75 4.39 4.93 1s4eE1 THR 5 HB -0.04 -0.02 0.14 -0.04 4.32 4.37 1s4eE1 THR 5 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.92 1s4eE1 VAL 6 H -0.01 0.58 0.25 -0.55 8.24 8.52 1s4eE1 VAL 6 HA -0.03 0.29 0.94 -0.75 4.13 4.58 1s4eE1 VAL 6 HB 0.00 0.01 0.16 -0.04 2.12 2.25 1s4eE1 VAL 6 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.73 1s4eE1 VAL 6 HG23 -0.02 -0.02 -0.24 -0.04 0.95 0.63 1s4eE1 LYS 7 H -0.06 0.49 0.26 -0.55 8.42 8.56 1s4eE1 LYS 7 HA -0.02 0.14 1.00 -0.75 4.32 4.68 1s4eE1 LYS 7 HB2 -0.35 0.07 -0.07 -0.04 1.87 1.47 1s4eE1 LYS 7 HB3 -0.33 -0.09 -0.03 -0.04 1.79 1.30 1s4eE1 LYS 7 HG2 -0.14 -0.08 -0.17 -0.04 1.46 1.03 1s4eE1 LYS 7 HG3 -0.17 0.12 0.05 -0.04 1.46 1.42 1s4eE1 LYS 7 HD2 -0.24 -0.06 -0.08 -0.04 1.69 1.27 1s4eE1 LYS 7 HD3 -0.23 0.03 -0.05 -0.04 1.68 1.39 1s4eE1 LYS 7 HE2 -0.95 0.08 -0.10 -0.04 2.99 1.97 1s4eE1 LYS 7 HE3 -0.97 -0.08 -0.11 -0.04 2.99 1.79 1s4eE1 SER 8 H 0.12 0.55 0.26 -0.55 8.46 8.84 1s4eE1 SER 8 HA 0.08 0.20 1.00 -0.75 4.49 5.02 1s4eE1 SER 8 HB2 0.05 -0.08 0.03 -0.04 3.95 3.91 1s4eE1 SER 8 HB3 0.07 -0.07 0.26 -0.04 3.93 4.15 1s4eE1 PRO 9 HA -0.32 -0.02 0.32 -0.51 4.44 3.91 1s4eE1 PRO 9 HB2 -0.16 0.14 0.09 -0.04 2.28 2.32 1s4eE1 PRO 9 HB3 -0.15 0.03 0.01 -0.04 2.02 1.88 1s4eE1 PRO 9 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 1s4eE1 PRO 9 HG3 0.04 0.32 0.13 -0.04 2.03 2.48 1s4eE1 PRO 9 HD2 0.04 -0.01 0.29 -0.04 3.68 3.96 1s4eE1 PRO 9 HD3 0.15 0.24 -0.01 -0.04 3.65 3.99 1s4eE1 GLY 10 H -0.29 0.34 0.27 -0.55 8.43 8.21 1s4eE1 GLY 10 HA2 -0.11 0.11 0.73 -0.51 4.01 4.24 1s4eE1 GLY 10 HA3 -0.18 -0.05 0.38 -0.51 4.01 3.65 1s4eE1 ARG 11 H -0.11 0.50 0.26 -0.55 8.46 8.56 1s4eE1 ARG 11 HA -0.07 0.11 0.66 -0.75 4.34 4.28 1s4eE1 ARG 11 HB2 -0.01 0.03 0.02 -0.04 1.90 1.89 1s4eE1 ARG 11 HB3 -0.02 0.16 -0.38 -0.04 1.80 1.51 1s4eE1 ARG 11 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.48 1s4eE1 ARG 11 HG3 -0.04 -0.01 -0.18 -0.04 1.67 1.39 1s4eE1 ARG 11 HD2 -0.01 -0.00 -0.55 -0.04 3.22 2.61 1s4eE1 ARG 11 HD3 0.01 0.06 -0.25 -0.04 3.22 3.01 1s4eE1 VAL 12 H -0.04 0.40 0.13 -0.55 8.24 8.18 1s4eE1 VAL 12 HA -0.03 0.08 0.61 -0.75 4.13 4.03 1s4eE1 VAL 12 HB -0.06 0.04 -0.14 -0.04 2.12 1.92 1s4eE1 VAL 12 HG13 -0.02 -0.00 -0.36 -0.04 0.97 0.55 1s4eE1 VAL 12 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 1s4eE1 ASN 13 H -0.00 0.11 0.05 -0.55 8.53 8.14 1s4eE1 ASN 13 HA 0.01 0.13 0.88 -0.75 4.76 5.03 1s4eE1 ASN 13 HB2 -0.00 -0.07 0.00 -0.04 2.88 2.77 1s4eE1 ASN 13 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1s4eE1 ASN 13 HD21 -0.02 0.22 -0.43 -0.04 7.03 6.76 1s4eE1 ASN 13 HD22 -0.01 -0.13 -0.26 -0.04 7.74 7.30 1s4eE1 LEU 14 H 0.04 0.19 0.13 -0.55 8.37 8.18 1s4eE1 LEU 14 HA 0.05 0.10 0.43 -0.75 4.35 4.17 1s4eE1 LEU 14 HB2 0.06 0.05 0.03 -0.04 1.64 1.74 1s4eE1 LEU 14 HB3 0.08 -0.01 0.03 -0.04 1.64 1.71 1s4eE1 LEU 14 HG 0.11 -0.02 -0.23 -0.04 1.64 1.47 1s4eE1 LEU 14 HD13 0.13 0.00 -0.08 -0.04 0.93 0.95 1s4eE1 LEU 14 HD23 0.21 0.01 -0.11 -0.04 0.89 0.96 1s4eE1 ILE 15 H 0.05 0.27 0.07 -0.55 8.25 8.09 1s4eE1 ILE 15 HA 0.04 0.10 0.33 -0.75 4.18 3.90 1s4eE1 ILE 15 HB 0.06 0.17 -0.26 -0.04 1.89 1.82 1s4eE1 ILE 15 HG23 0.07 -0.00 -0.23 -0.04 0.93 0.73 1s4eE1 GLY 16 H 0.01 0.14 0.10 -0.55 8.43 8.14 1s4eE1 GLY 16 HA2 -0.03 0.09 0.25 -0.51 4.01 3.82 1s4eE1 GLY 16 HA3 -0.00 0.14 0.86 -0.51 4.01 4.50 1s4eE1 GLU 17 H 0.02 0.06 0.05 -0.55 8.60 8.19 1s4eE1 GLU 17 HA -0.04 -0.01 0.53 -0.75 4.29 4.02 1s4eE1 GLU 17 HB2 0.07 -0.01 0.03 -0.04 2.09 2.13 1s4eE1 GLU 17 HB3 0.14 0.07 -0.11 -0.04 1.99 2.05 1s4eE1 GLU 17 HG2 0.07 0.12 -0.12 -0.04 2.34 2.37 1s4eE1 GLU 17 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.20 1s4eE1 HIS 18 H -0.20 0.06 0.14 -0.55 8.41 7.86 1s4eE1 HIS 18 HA -0.09 -0.08 0.29 -0.75 4.63 4.00 1s4eE1 HIS 18 HB2 -0.31 0.14 -0.24 -0.04 3.26 2.80 1s4eE1 HIS 18 HB3 -0.43 0.04 0.17 -0.04 3.20 2.94 1s4eE1 HIS 18 HD2 -0.08 -0.02 -0.12 -0.04 6.97 6.71 1s4eE1 HIS 18 HE1 0.27 -0.02 0.04 -0.04 7.75 7.99 1s4eE1 THR 19 H -0.32 -0.21 0.05 -0.55 8.28 7.25 1s4eE1 THR 19 HA -0.39 0.21 0.62 -0.75 4.39 4.08 1s4eE1 THR 19 HB -0.16 0.05 -0.58 -0.04 4.32 3.58 1s4eE1 THR 19 HG23 -0.16 0.08 -0.30 -0.04 1.22 0.80 1s4eE1 ASP 20 H -0.23 -0.00 0.11 -0.55 8.40 7.74 1s4eE1 ASP 20 HA -0.17 0.19 0.43 -0.75 4.63 4.33 1s4eE1 ASP 20 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.71 1s4eE1 ASP 20 HB3 -0.08 0.12 0.11 -0.04 2.70 2.81 1s4eE1 TYR 21 H -0.42 0.04 -0.19 -0.55 8.29 7.17 1s4eE1 TYR 21 HA -0.31 0.16 0.37 -0.75 4.56 4.02 1s4eE1 TYR 21 HB2 -0.13 0.14 0.10 -0.04 3.06 3.13 1s4eE1 TYR 21 HB3 -0.07 -0.06 0.04 -0.04 2.98 2.86 1s4eE1 TYR 21 HD2 -0.05 -0.02 -0.11 -0.04 7.15 6.94 1s4eE1 TYR 21 HE2 -0.06 0.04 -0.13 -0.04 6.85 6.66 1s4eE1 THR 22 H -0.42 0.14 -0.61 -0.55 8.28 6.84 1s4eE1 THR 22 HA -0.20 0.29 0.63 -0.75 4.39 4.36 1s4eE1 THR 22 HB 0.02 -0.08 0.15 -0.04 4.32 4.38 1s4eE1 THR 22 HG23 -0.02 0.01 -0.18 -0.04 1.22 1.00 1s4eE1 TYR 23 H -0.49 0.51 -0.14 -0.55 8.29 7.63 1s4eE1 TYR 23 HA -0.11 0.03 0.27 -0.75 4.56 4.00 1s4eE1 TYR 23 HB2 -0.06 0.09 -0.16 -0.04 3.06 2.89 1s4eE1 TYR 23 HB3 -0.08 -0.09 0.06 -0.04 2.98 2.82 1s4eE1 TYR 23 HD2 -0.01 0.15 -0.05 -0.04 7.15 7.20 1s4eE1 TYR 23 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 1s4eE1 GLY 24 H -0.20 0.43 -0.15 -0.55 8.43 7.97 1s4eE1 GLY 24 HA2 -0.42 0.11 0.73 -0.51 4.01 3.92 1s4eE1 GLY 24 HA3 -0.28 0.04 0.28 -0.51 4.01 3.54 1s4eE1 TYR 25 H -0.25 0.13 0.13 -0.55 8.29 7.75 1s4eE1 TYR 25 HA -0.25 0.23 0.71 -0.75 4.56 4.49 1s4eE1 TYR 25 HB2 -0.03 -0.02 0.03 -0.04 3.06 3.00 1s4eE1 TYR 25 HB3 -0.16 0.04 -0.01 -0.04 2.98 2.80 1s4eE1 TYR 25 HD2 -0.16 0.03 0.03 -0.04 7.15 7.02 1s4eE1 TYR 25 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 1s4eE1 VAL 26 H -0.20 0.44 0.23 -0.55 8.24 8.16 1s4eE1 VAL 26 HA -0.03 0.21 0.80 -0.75 4.13 4.35 1s4eE1 VAL 26 HB -0.12 -0.05 -0.36 -0.04 2.12 1.54 1s4eE1 VAL 26 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 1s4eE1 VAL 26 HG23 -0.05 0.06 0.11 -0.04 0.95 1.02 1s4eE1 PRO 28 HA 0.03 -0.05 0.35 -0.51 4.44 4.26 1s4eE1 PRO 28 HB2 0.06 0.09 0.02 -0.04 2.28 2.41 1s4eE1 PRO 28 HB3 0.04 -0.14 -0.02 -0.04 2.02 1.85 1s4eE1 PRO 28 HG2 0.13 0.05 -0.05 -0.04 2.03 2.13 1s4eE1 PRO 28 HG3 0.08 -0.04 -0.12 -0.04 2.03 1.91 1s4eE1 PRO 28 HD2 0.04 0.35 -0.05 -0.04 3.68 3.98 1s4eE1 PRO 28 HD3 -0.01 -0.22 -1.05 -0.04 3.65 2.34 1s4eE1 ALA 30 HA -0.04 0.01 0.33 -0.75 4.34 3.89 1s4eE1 ALA 30 HB3 -0.00 0.11 -0.04 -0.04 1.41 1.44 1s4eE1 ILE 31 H -0.13 0.35 -0.09 -0.55 8.25 7.83 1s4eE1 ILE 31 HA -0.12 0.37 0.83 -0.75 4.18 4.50 1s4eE1 ILE 31 HB -0.16 -0.03 -0.11 -0.04 1.89 1.55 1s4eE1 ILE 31 HG12 -0.16 -0.03 -0.61 -0.04 1.49 0.64 1s4eE1 ILE 31 HG13 -0.26 -0.10 -0.21 -0.04 1.21 0.60 1s4eE1 ILE 31 HG23 -0.10 -0.01 -0.29 -0.04 0.93 0.49 1s4eE1 ILE 31 HD13 -0.21 -0.01 -0.20 -0.04 0.88 0.42 1s4eE1 ASP 32 H -0.14 0.34 0.04 -0.55 8.40 8.10 1s4eE1 ASP 32 HA -0.54 0.16 0.53 -0.75 4.63 4.03 1s4eE1 ASP 32 HB2 0.13 -0.06 0.11 -0.04 2.71 2.85 1s4eE1 ASP 32 HB3 0.02 0.18 -0.02 -0.04 2.70 2.84 1s4eE1 LEU 33 H -0.58 0.43 -0.54 -0.55 8.37 7.13 1s4eE1 LEU 33 HA -0.18 0.10 0.49 -0.75 4.35 4.00 1s4eE1 LEU 33 HB2 -0.33 -0.07 -0.06 -0.04 1.64 1.13 1s4eE1 LEU 33 HB3 -0.29 -0.01 -0.19 -0.04 1.64 1.11 1s4eE1 LEU 33 HG -0.22 -0.01 -0.46 -0.04 1.64 0.92 1s4eE1 LEU 33 HD13 -0.63 -0.01 -0.14 -0.04 0.93 0.11 1s4eE1 LEU 33 HD23 -0.11 0.06 0.03 -0.04 0.89 0.83 1s4eE1 TYR 34 H 0.07 0.07 0.07 -0.55 8.29 7.95 1s4eE1 TYR 34 HA -0.07 0.37 0.74 -0.75 4.56 4.84 1s4eE1 TYR 34 HB2 -0.05 -0.11 -0.13 -0.04 3.06 2.73 1s4eE1 TYR 34 HB3 -0.04 0.06 -0.18 -0.04 2.98 2.77 1s4eE1 TYR 34 HD2 -0.04 -0.04 -0.39 -0.04 7.15 6.64 1s4eE1 TYR 34 HE2 -0.03 0.15 -0.19 -0.04 6.85 6.74 1s4eE1 THR 35 H 0.06 0.84 0.30 -0.55 8.28 8.94 1s4eE1 THR 35 HA -0.03 0.08 0.74 -0.75 4.39 4.44 1s4eE1 THR 35 HB 0.05 0.13 0.12 -0.04 4.32 4.57 1s4eE1 THR 35 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 1s4eE1 ILE 36 H -0.00 0.42 -0.02 -0.55 8.25 8.10 1s4eE1 ILE 36 HA 0.01 0.33 1.02 -0.75 4.18 4.78 1s4eE1 ILE 36 HB -0.01 -0.14 -0.11 -0.04 1.89 1.58 1s4eE1 ILE 36 HG12 -0.06 0.09 -0.12 -0.04 1.49 1.35 1s4eE1 ILE 36 HG13 0.01 -0.16 -0.33 -0.04 1.21 0.70 1s4eE1 ILE 36 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 1s4eE1 ILE 36 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 1s4eE1 ILE 37 H 0.02 0.73 0.28 -0.55 8.25 8.73 1s4eE1 ILE 37 HA 0.05 0.25 1.05 -0.75 4.18 4.79 1s4eE1 ILE 37 HB 0.05 0.01 0.11 -0.04 1.89 2.02 1s4eE1 ILE 37 HG12 0.13 0.06 -0.28 -0.04 1.49 1.35 1s4eE1 ILE 37 HG13 0.09 0.04 -0.32 -0.04 1.21 0.98 1s4eE1 ILE 37 HG23 0.09 -0.00 -0.21 -0.04 0.93 0.76 1s4eE1 ILE 37 HD13 0.20 -0.02 -0.22 -0.04 0.88 0.80 1s4eE1 THR 38 H 0.03 0.31 0.23 -0.55 8.28 8.30 1s4eE1 THR 38 HA 0.00 0.44 1.10 -0.75 4.39 5.18 1s4eE1 THR 38 HB 0.01 -0.10 0.20 -0.04 4.32 4.39 1s4eE1 THR 38 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.05 1s4eE1 ALA 39 H -0.00 0.53 0.37 -0.55 8.40 8.76 1s4eE1 ALA 39 HA 0.00 0.15 0.82 -0.75 4.34 4.56 1s4eE1 ALA 39 HB3 0.03 -0.00 -0.22 -0.04 1.41 1.18 1s4eE1 GLU 40 H -0.01 0.60 0.42 -0.55 8.60 9.06 1s4eE1 GLU 40 HA -0.04 0.19 0.98 -0.75 4.29 4.67 1s4eE1 GLU 40 HB2 -0.03 -0.00 0.20 -0.04 2.09 2.22 1s4eE1 GLU 40 HB3 -0.03 0.03 0.04 -0.04 1.99 1.98 1s4eE1 GLU 40 HG2 -0.05 0.03 0.12 -0.04 2.34 2.40 1s4eE1 GLU 40 HG3 -0.04 0.11 -0.13 -0.04 2.34 2.24 1s4eE1 LYS 41 H -0.05 0.14 0.20 -0.55 8.42 8.15 1s4eE1 LYS 41 HA 0.02 0.20 0.62 -0.75 4.32 4.41 1s4eE1 LYS 41 HB2 -0.05 -0.03 0.14 -0.04 1.87 1.88 1s4eE1 LYS 41 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1s4eE1 LYS 41 HG2 -0.60 0.02 0.01 -0.04 1.46 0.85 1s4eE1 LYS 41 HG3 -0.26 -0.01 0.09 -0.04 1.46 1.24 1s4eE1 LYS 41 HD2 -0.26 -0.05 -0.02 -0.04 1.69 1.33 1s4eE1 LYS 41 HD3 -0.77 0.16 -0.10 -0.04 1.68 0.93 1s4eE1 LYS 41 HE2 -0.15 0.02 0.06 -0.04 2.99 2.88 1s4eE1 LYS 41 HE3 -0.07 -0.08 0.02 -0.04 2.99 2.82 1s4eE1 TYR 42 H 0.23 0.67 0.23 -0.55 8.29 8.86 1s4eE1 TYR 42 HA 0.02 0.05 0.51 -0.75 4.56 4.39 1s4eE1 TYR 42 HB2 0.01 0.06 -0.44 -0.04 3.06 2.64 1s4eE1 TYR 42 HB3 0.00 0.15 -0.41 -0.04 2.98 2.68 1s4eE1 TYR 42 HD2 -0.02 0.12 -0.20 -0.04 7.15 7.01 1s4eE1 TYR 42 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.71 1s4eE1 ASP 43 H -0.43 0.12 0.11 -0.55 8.40 7.66 1s4eE1 ASP 43 HA -0.08 0.10 0.58 -0.75 4.63 4.47 1s4eE1 ASP 43 HB2 -0.20 0.00 -0.05 -0.04 2.71 2.43 1s4eE1 ASP 43 HB3 -0.10 0.04 0.10 -0.04 2.70 2.70 1s4eE1 LYS 44 H -0.95 -0.00 -0.11 -0.55 8.42 6.80 1s4eE1 LYS 44 HA -0.20 0.12 0.82 -0.75 4.32 4.30 1s4eE1 LYS 44 HB2 -0.46 -0.02 -0.02 -0.04 1.87 1.32 1s4eE1 LYS 44 HB3 -0.18 0.12 0.16 -0.04 1.79 1.85 1s4eE1 LYS 44 HG2 -0.13 -0.05 -0.01 -0.04 1.46 1.23 1s4eE1 LYS 44 HG3 -0.26 -0.08 -0.23 -0.04 1.46 0.85 1s4eE1 LYS 44 HD2 -0.11 0.03 -0.06 -0.04 1.69 1.51 1s4eE1 LYS 44 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 1s4eE1 LYS 44 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.87 1s4eE1 LYS 44 HE3 -0.13 -0.01 -0.07 -0.04 2.99 2.73 1s4eE1 VAL 45 H -0.35 0.61 0.33 -0.55 8.24 8.29 1s4eE1 VAL 45 HA -0.07 0.28 0.98 -0.75 4.13 4.57 1s4eE1 VAL 45 HB -1.76 -0.01 0.11 -0.04 2.12 0.42 1s4eE1 VAL 45 HG13 -0.24 -0.01 -0.14 -0.04 0.97 0.53 1s4eE1 VAL 45 HG23 -0.27 -0.03 -0.13 -0.04 0.95 0.49 1s4eE1 GLN 46 H 0.04 0.62 0.25 -0.55 8.47 8.84 1s4eE1 GLN 46 HA 0.05 0.20 0.84 -0.75 4.36 4.69 1s4eE1 GLN 46 HB2 0.18 -0.02 -0.25 -0.04 2.15 2.02 1s4eE1 GLN 46 HB3 -0.02 -0.06 0.20 -0.04 2.02 2.09 1s4eE1 GLN 46 HG2 0.06 0.02 -0.16 -0.04 2.40 2.28 1s4eE1 GLN 46 HG3 0.08 0.03 -0.01 -0.04 2.39 2.44 1s4eE1 GLN 46 HE21 -0.08 -0.00 -0.05 -0.04 6.97 6.79 1s4eE1 GLN 46 HE22 -0.03 -0.01 -0.07 -0.04 7.69 7.54 1s4eE1 LEU 47 H 0.17 0.49 0.22 -0.55 8.37 8.71 1s4eE1 LEU 47 HA 0.19 0.36 1.05 -0.75 4.35 5.20 1s4eE1 LEU 47 HB2 0.47 -0.06 0.05 -0.04 1.64 2.05 1s4eE1 LEU 47 HB3 0.40 0.03 -0.13 -0.04 1.64 1.90 1s4eE1 LEU 47 HG 0.15 -0.09 -0.42 -0.04 1.64 1.24 1s4eE1 LEU 47 HD13 0.30 -0.01 -0.13 -0.04 0.93 1.05 1s4eE1 LEU 47 HD23 0.17 0.03 -0.22 -0.04 0.89 0.82 1s4eE1 TYR 48 H 0.25 0.56 0.45 -0.55 8.29 9.00 1s4eE1 TYR 48 HA 0.16 0.21 0.94 -0.75 4.56 5.13 1s4eE1 TYR 48 HB2 0.06 0.03 0.08 -0.04 3.06 3.19 1s4eE1 TYR 48 HB3 0.04 -0.05 0.21 -0.04 2.98 3.13 1s4eE1 TYR 48 HD2 0.04 -0.05 -0.20 -0.04 7.15 6.90 1s4eE1 TYR 48 HE2 0.01 0.01 -0.16 -0.04 6.85 6.67 1s4eE1 SER 49 H -0.42 0.69 0.32 -0.55 8.46 8.50 1s4eE1 SER 49 HA -0.40 0.18 1.03 -0.75 4.49 4.54 1s4eE1 SER 49 HB2 -1.32 0.07 0.06 -0.04 3.95 2.72 1s4eE1 SER 49 HB3 -0.83 0.05 0.21 -0.04 3.93 3.31 1s4eE1 GLU 50 H -0.29 0.65 0.26 -0.55 8.60 8.67 1s4eE1 GLU 50 HA -0.35 0.08 0.49 -0.75 4.29 3.75 1s4eE1 GLU 50 HB2 0.03 0.03 0.11 -0.04 2.09 2.23 1s4eE1 GLU 50 HB3 -0.07 0.04 0.10 -0.04 1.99 2.02 1s4eE1 GLU 50 HG2 0.05 0.01 0.11 -0.04 2.34 2.48 1s4eE1 GLU 50 HG3 0.19 -0.01 0.03 -0.04 2.34 2.52 1s4eE1 HIS 51 H -0.21 0.10 -0.07 -0.55 8.41 7.68 1s4eE1 HIS 51 HA -0.27 0.15 0.48 -0.75 4.63 4.24 1s4eE1 HIS 51 HB2 -0.35 0.05 0.05 -0.04 3.26 2.97 1s4eE1 HIS 51 HB3 -0.54 -0.08 0.03 -0.04 3.20 2.58 1s4eE1 HIS 51 HD2 -0.26 0.05 -0.01 -0.04 6.97 6.71 1s4eE1 HIS 51 HE1 -0.43 0.01 -0.04 -0.04 7.75 7.25 1s4eE1 PHE 52 H -0.18 0.03 -0.31 -0.55 8.34 7.32 1s4eE1 PHE 52 HA -0.15 0.23 0.63 -0.75 4.62 4.57 1s4eE1 PHE 52 HB2 -0.41 -0.04 0.07 -0.04 3.15 2.73 1s4eE1 PHE 52 HB3 -0.04 0.03 0.05 -0.04 3.06 3.07 1s4eE1 PHE 52 HD2 -0.38 0.01 0.00 -0.04 7.28 6.87 1s4eE1 PHE 52 HE2 -0.16 0.01 -0.02 -0.04 7.38 7.17 1s4eE1 PHE 52 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1s4eE1 ASN 53 H -0.19 0.16 -0.28 -0.55 8.53 7.66 1s4eE1 ASN 53 HA 0.00 0.00 0.31 -0.75 4.76 4.32 1s4eE1 ASN 53 HB2 0.01 0.04 -0.18 -0.04 2.88 2.71 1s4eE1 ASN 53 HB3 0.09 -0.02 0.30 -0.04 2.79 3.13 1s4eE1 ASN 53 HD21 0.05 -0.03 0.02 -0.04 7.03 7.02 1s4eE1 ASN 53 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.70 1s4eE1 GLU 54 H -0.13 0.22 -0.05 -0.55 8.60 8.10 1s4eE1 GLU 54 HA 0.19 0.19 0.82 -0.75 4.29 4.74 1s4eE1 GLU 54 HB2 0.27 -0.11 -0.05 -0.04 2.09 2.15 1s4eE1 GLU 54 HB3 0.40 -0.05 -0.11 -0.04 1.99 2.19 1s4eE1 GLU 54 HG2 0.18 -0.00 0.02 -0.04 2.34 2.49 1s4eE1 GLU 54 HG3 0.18 0.25 -0.18 -0.04 2.34 2.55 1s4eE1 GLU 55 H 0.22 0.24 0.09 -0.55 8.60 8.61 1s4eE1 GLU 55 HA 0.34 0.31 1.10 -0.75 4.29 5.28 1s4eE1 GLU 55 HB2 0.31 -0.04 -0.06 -0.04 2.09 2.26 1s4eE1 GLU 55 HB3 0.17 -0.00 0.14 -0.04 1.99 2.26 1s4eE1 GLU 55 HG2 0.18 0.11 -0.26 -0.04 2.34 2.33 1s4eE1 GLU 55 HG3 0.27 -0.05 -0.21 -0.04 2.34 2.32 1s4eE1 LYS 56 H 0.36 0.25 0.15 -0.55 8.42 8.62 1s4eE1 LYS 56 HA 0.05 0.17 0.88 -0.75 4.32 4.67 1s4eE1 THR 57 H 0.06 0.26 0.24 -0.55 8.28 8.29 1s4eE1 THR 57 HA -0.01 0.19 0.74 -0.75 4.39 4.56 1s4eE1 THR 57 HB 0.03 0.17 0.25 -0.04 4.32 4.72 1s4eE1 THR 57 HG23 0.07 0.01 -0.25 -0.04 1.22 1.02 1s4eE1 PHE 58 H -0.31 0.49 0.34 -0.55 8.34 8.31 1s4eE1 PHE 58 HA -0.01 0.05 0.40 -0.75 4.62 4.31 1s4eE1 PHE 58 HB2 -0.02 0.14 0.20 -0.04 3.15 3.43 1s4eE1 PHE 58 HB3 -0.04 0.13 0.09 -0.04 3.06 3.21 1s4eE1 PHE 58 HD2 -0.05 0.12 -0.43 -0.04 7.28 6.89 1s4eE1 PHE 58 HE2 -0.05 -0.01 -0.18 -0.04 7.38 7.10 1s4eE1 PHE 58 HZ -0.04 -0.00 -0.26 -0.04 7.32 6.98 1s4eE1 THR 59 H 0.17 0.19 0.20 -0.55 8.28 8.29 1s4eE1 THR 59 HA -0.03 0.15 0.96 -0.75 4.39 4.71 1s4eE1 THR 59 HB -0.00 0.03 0.14 -0.04 4.32 4.44 1s4eE1 THR 59 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1s4eE1 LEU 60 H 0.02 0.23 0.15 -0.55 8.37 8.22 1s4eE1 LEU 60 HA 0.18 0.13 0.23 -0.75 4.35 4.14 1s4eE1 LEU 60 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 1s4eE1 LEU 60 HB3 0.03 0.07 0.01 -0.04 1.64 1.70 1s4eE1 LEU 60 HG 0.06 0.01 -0.08 -0.04 1.64 1.59 1s4eE1 LEU 60 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1s4eE1 LEU 60 HD23 -0.06 0.07 -0.20 -0.04 0.89 0.66 1s4eE1 ASP 61 H 0.05 0.01 -0.34 -0.55 8.40 7.56 1s4eE1 ASP 61 HA 0.05 0.24 0.74 -0.75 4.63 4.90 1s4eE1 ASP 61 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 1s4eE1 ASP 61 HB3 0.02 0.03 0.01 -0.04 2.70 2.71 1s4eE1 ASN 62 H 0.09 0.34 -0.53 -0.55 8.53 7.88 1s4eE1 ASN 62 HA 0.03 0.10 0.60 -0.75 4.76 4.74 1s4eE1 ASN 62 HB2 0.03 0.08 0.02 -0.04 2.88 2.97 1s4eE1 ASN 62 HB3 0.06 -0.11 -0.02 -0.04 2.79 2.68 1s4eE1 ASN 62 HD21 0.02 0.04 0.08 -0.04 7.03 7.13 1s4eE1 ASN 62 HD22 0.06 -0.10 0.10 -0.04 7.74 7.77 1s4eE1 LEU 63 H 0.06 0.21 -0.13 -0.55 8.37 7.96 1s4eE1 LEU 63 HA -0.08 0.20 0.75 -0.75 4.35 4.46 1s4eE1 LEU 63 HB2 0.20 0.01 0.09 -0.04 1.64 1.89 1s4eE1 LEU 63 HB3 0.13 0.03 0.10 -0.04 1.64 1.86 1s4eE1 LEU 63 HG 0.10 -0.10 -0.27 -0.04 1.64 1.33 1s4eE1 LEU 63 HD13 0.21 0.01 -0.03 -0.04 0.93 1.08 1s4eE1 LEU 63 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 1s4eE1 THR 64 H -0.03 0.10 -0.39 -0.55 8.28 7.41 1s4eE1 THR 64 HA -0.11 0.10 0.64 -0.75 4.39 4.26 1s4eE1 THR 64 HB -0.07 0.03 -0.00 -0.04 4.32 4.25 1s4eE1 THR 64 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.05 1s4eE1 LYS 65 H -0.24 0.14 0.05 -0.55 8.42 7.81 1s4eE1 LYS 65 HA -0.11 0.13 0.59 -0.75 4.32 4.17 1s4eE1 GLY 67 HA2 -0.09 -0.08 0.11 -0.51 4.01 3.44 1s4eE1 GLY 67 HA3 -0.07 -0.04 0.34 -0.51 4.01 3.74 1s4eE1 SER 68 H -0.08 0.20 0.05 -0.55 8.46 8.07 1s4eE1 SER 68 HA 0.01 0.14 0.56 -0.75 4.49 4.45 1s4eE1 SER 68 HB2 -0.09 -0.05 0.18 -0.04 3.95 3.94 1s4eE1 SER 68 HB3 -0.09 0.24 -0.35 -0.04 3.93 3.69 1s4eE1 TRP 69 H 0.00 0.22 0.14 -0.55 7.97 7.79 1s4eE1 TRP 69 HA 0.26 0.09 0.24 -0.75 4.62 4.46 1s4eE1 TRP 69 HB2 0.02 0.02 0.05 -0.04 3.23 3.27 1s4eE1 TRP 69 HB3 -0.31 0.05 0.11 -0.04 3.23 3.03 1s4eE1 TRP 69 HD1 -0.88 0.06 0.07 -0.04 7.22 6.42 1s4eE1 TRP 69 HE1 -0.26 0.06 -0.03 -0.04 10.20 9.93 1s4eE1 TRP 69 HE3 0.37 -0.04 -0.37 -0.04 7.59 7.51 1s4eE1 TRP 69 HZ2 -0.00 0.02 -0.08 -0.04 7.44 7.33 1s4eE1 TRP 69 HZ3 0.33 0.03 -0.13 -0.04 7.13 7.31 1s4eE1 TRP 69 HH2 0.10 0.19 -0.11 -0.04 7.19 7.33 1s4eE1 ILE 70 H -0.95 0.13 -0.16 -0.55 8.25 6.72 1s4eE1 ILE 70 HA -0.25 0.05 0.43 -0.75 4.18 3.66 1s4eE1 ILE 70 HB -1.11 -0.02 0.05 -0.04 1.89 0.77 1s4eE1 ILE 70 HG12 -0.05 0.08 -0.13 -0.04 1.49 1.36 1s4eE1 ILE 70 HG13 -0.10 -0.04 -0.05 -0.04 1.21 0.98 1s4eE1 ILE 70 HG23 -0.34 0.03 -0.13 -0.04 0.93 0.45 1s4eE1 ILE 70 HD13 -0.13 -0.00 -0.07 -0.04 0.88 0.63 1s4eE1 ASP 71 H -0.09 0.39 -0.39 -0.55 8.40 7.76 1s4eE1 ASP 71 HA -0.06 0.08 0.29 -0.75 4.63 4.19 1s4eE1 ASP 71 HB2 -0.11 0.12 0.07 -0.04 2.71 2.74 1s4eE1 ASP 71 HB3 0.01 0.02 -0.06 -0.04 2.70 2.62 1s4eE1 TYR 72 H 0.25 0.35 -0.23 -0.55 8.29 8.10 1s4eE1 TYR 72 HA 0.02 0.06 0.50 -0.75 4.56 4.39 1s4eE1 TYR 72 HB2 0.29 0.15 0.09 -0.04 3.06 3.55 1s4eE1 TYR 72 HB3 -0.00 -0.03 -0.02 -0.04 2.98 2.89 1s4eE1 TYR 72 HD2 0.19 0.08 0.08 -0.04 7.15 7.45 1s4eE1 TYR 72 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.88 1s4eE1 VAL 73 H 0.10 0.27 -0.25 -0.55 8.24 7.81 1s4eE1 VAL 73 HA -0.09 0.08 0.60 -0.75 4.13 3.96 1s4eE1 VAL 73 HB 0.17 0.10 0.11 -0.04 2.12 2.45 1s4eE1 VAL 73 HG13 0.18 -0.00 -0.13 -0.04 0.97 0.98 1s4eE1 VAL 73 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 1s4eE1 LYS 74 H -0.20 0.61 0.06 -0.55 8.42 8.33 1s4eE1 LYS 74 HA -0.27 0.01 0.42 -0.75 4.32 3.73 1s4eE1 LYS 74 HB2 -0.38 0.03 0.01 -0.04 1.87 1.49 1s4eE1 LYS 74 HB3 -0.50 0.03 -0.07 -0.04 1.79 1.21 1s4eE1 LYS 74 HG2 -1.63 -0.01 -0.04 -0.04 1.46 -0.25 1s4eE1 LYS 74 HG3 -0.87 -0.03 -0.09 -0.04 1.46 0.44 1s4eE1 LYS 74 HD2 -0.29 -0.09 -0.13 -0.04 1.69 1.15 1s4eE1 LYS 74 HD3 -0.26 0.14 -0.07 -0.04 1.68 1.44 1s4eE1 LYS 74 HE2 -1.19 -0.05 -0.02 -0.04 2.99 1.68 1s4eE1 LYS 74 HE3 -0.42 -0.12 -0.07 -0.04 2.99 2.33 1s4eE1 GLY 75 H -0.44 0.53 -0.40 -0.55 8.43 7.57 1s4eE1 GLY 75 HA2 -1.26 0.06 0.42 -0.51 4.01 2.71 1s4eE1 GLY 75 HA3 -0.33 0.05 0.28 -0.51 4.01 3.50 1s4eE1 VAL 76 H -0.11 0.34 -0.28 -0.55 8.24 7.64 1s4eE1 VAL 76 HA 0.03 0.04 0.47 -0.75 4.13 3.91 1s4eE1 VAL 76 HB -0.04 0.09 0.17 -0.04 2.12 2.30 1s4eE1 VAL 76 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 1s4eE1 VAL 76 HG23 -0.02 0.08 0.12 -0.04 0.95 1.09 1s4eE1 LEU 77 H -0.02 0.48 -0.08 -0.55 8.37 8.20 1s4eE1 LEU 77 HA 0.00 0.04 0.38 -0.75 4.35 4.02 1s4eE1 LEU 77 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 1s4eE1 LEU 77 HB3 0.07 0.02 -0.10 -0.04 1.64 1.60 1s4eE1 LEU 77 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 1s4eE1 LEU 77 HD13 0.11 -0.03 -0.08 -0.04 0.93 0.88 1s4eE1 LEU 77 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 1s4eE1 TRP 78 H 0.04 0.47 -0.34 -0.55 7.97 7.59 1s4eE1 TRP 78 HA -0.05 0.02 0.35 -0.75 4.62 4.18 1s4eE1 TRP 78 HB2 -0.22 0.01 0.10 -0.04 3.23 3.08 1s4eE1 TRP 78 HB3 -0.36 0.08 0.19 -0.04 3.23 3.10 1s4eE1 TRP 78 HD1 0.08 -0.03 0.01 -0.04 7.22 7.25 1s4eE1 TRP 78 HE1 0.07 -0.03 -0.04 -0.04 10.20 10.16 1s4eE1 TRP 78 HE3 0.01 0.14 0.03 -0.04 7.59 7.73 1s4eE1 TRP 78 HZ2 0.05 -0.02 -0.07 -0.04 7.44 7.36 1s4eE1 TRP 78 HZ3 0.07 0.04 -0.14 -0.04 7.13 7.07 1s4eE1 TRP 78 HH2 0.05 -0.00 -0.09 -0.04 7.19 7.11 1s4eE1 VAL 79 H 0.16 0.49 -0.20 -0.55 8.24 8.13 1s4eE1 VAL 79 HA -0.76 0.02 0.38 -0.75 4.13 3.02 1s4eE1 VAL 79 HB 0.22 0.21 0.18 -0.04 2.12 2.69 1s4eE1 VAL 79 HG13 0.03 0.05 -0.09 -0.04 0.97 0.91 1s4eE1 VAL 79 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1s4eE1 LEU 80 H -0.04 0.46 -0.20 -0.55 8.37 8.05 1s4eE1 LEU 80 HA 0.13 -0.01 0.40 -0.75 4.35 4.11 1s4eE1 LEU 80 HB2 -0.01 0.10 0.11 -0.04 1.64 1.80 1s4eE1 LEU 80 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.56 1s4eE1 LEU 80 HG -0.02 0.15 0.00 -0.04 1.64 1.73 1s4eE1 LEU 80 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1s4eE1 LEU 80 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1s4eE1 ILE 81 H -0.12 0.48 -0.24 -0.55 8.25 7.83 1s4eE1 ILE 81 HA -0.06 0.14 0.36 -0.75 4.18 3.87 1s4eE1 ILE 81 HB -0.11 0.10 0.16 -0.04 1.89 2.00 1s4eE1 ILE 81 HG12 -0.05 0.00 0.02 -0.04 1.49 1.43 1s4eE1 ILE 81 HG13 -0.04 -0.02 0.01 -0.04 1.21 1.11 1s4eE1 ILE 81 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.72 1s4eE1 ILE 81 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1s4eE1 GLN 82 H -0.40 0.48 -0.05 -0.55 8.47 7.95 1s4eE1 GLN 82 HA -0.22 0.02 0.40 -0.75 4.36 3.81 1s4eE1 GLN 82 HB2 -0.56 0.05 0.06 -0.04 2.15 1.66 1s4eE1 GLN 82 HB3 -0.32 -0.06 0.01 -0.04 2.02 1.61 1s4eE1 GLN 82 HG2 -1.15 0.31 0.08 -0.04 2.40 1.60 1s4eE1 GLN 82 HG3 -1.10 -0.06 -0.03 -0.04 2.39 1.17 1s4eE1 GLN 82 HE21 -0.04 -0.05 -0.04 -0.04 6.97 6.80 1s4eE1 GLN 82 HE22 -0.23 0.01 -0.07 -0.04 7.69 7.36 1s4eE1 GLU 83 H -0.20 0.39 -0.28 -0.55 8.60 7.96 1s4eE1 GLU 83 HA -0.18 -0.02 0.48 -0.75 4.29 3.82 1s4eE1 GLU 83 HB2 -0.07 0.22 0.17 -0.04 2.09 2.36 1s4eE1 GLU 83 HB3 -0.53 -0.09 -0.10 -0.04 1.99 1.22 1s4eE1 GLU 83 HG2 -0.05 0.07 0.04 -0.04 2.34 2.36 1s4eE1 GLU 83 HG3 0.09 -0.08 0.00 -0.04 2.34 2.31 1s4eE1 GLY 84 H -0.17 0.34 -0.34 -0.55 8.43 7.71 1s4eE1 GLY 84 HA2 -0.13 0.06 0.26 -0.51 4.01 3.69 1s4eE1 GLY 84 HA3 -0.19 0.09 0.81 -0.51 4.01 4.21 1s4eE1 TYR 85 H -0.29 0.16 -0.01 -0.55 8.29 7.60 1s4eE1 TYR 85 HA -0.04 0.01 0.40 -0.75 4.56 4.17 1s4eE1 TYR 85 HB2 -0.07 0.03 -0.03 -0.04 3.06 2.96 1s4eE1 TYR 85 HB3 -0.05 -0.00 -0.08 -0.04 2.98 2.81 1s4eE1 TYR 85 HD2 -0.04 0.06 0.05 -0.04 7.15 7.18 1s4eE1 TYR 85 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 1s4eE1 LYS 86 H 0.10 0.13 0.12 -0.55 8.42 8.22 1s4eE1 LYS 86 HA -0.03 0.14 0.78 -0.75 4.32 4.45 1s4eE1 LYS 86 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 1s4eE1 LYS 86 HB3 0.00 -0.03 0.13 -0.04 1.79 1.86 1s4eE1 LYS 86 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.37 1s4eE1 LYS 86 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 1s4eE1 LYS 86 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1s4eE1 LYS 86 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 1s4eE1 LYS 86 HE2 -0.03 -0.10 -0.02 -0.04 2.99 2.80 1s4eE1 LYS 86 HE3 -0.04 0.20 -0.18 -0.04 2.99 2.93 1s4eE1 ILE 87 H -0.12 0.29 0.07 -0.55 8.25 7.95 1s4eE1 ILE 87 HA -0.57 0.17 0.98 -0.75 4.18 4.00 1s4eE1 ILE 87 HB -0.60 0.16 -0.00 -0.04 1.89 1.41 1s4eE1 ILE 87 HG12 -0.09 0.03 -0.19 -0.04 1.49 1.20 1s4eE1 ILE 87 HG13 -0.16 -0.01 -0.07 -0.04 1.21 0.92 1s4eE1 ILE 87 HG23 -0.13 -0.03 -0.30 -0.04 0.93 0.42 1s4eE1 ILE 87 HD13 -0.08 0.02 -0.08 -0.04 0.88 0.70 1s4eE1 GLY 88 H -1.66 0.09 0.09 -0.55 8.43 6.40 1s4eE1 GLY 88 HA2 -0.17 0.14 0.76 -0.51 4.01 4.23 1s4eE1 GLY 88 HA3 -0.10 0.01 0.44 -0.51 4.01 3.84 1s4eE1 GLY 89 H 0.03 0.45 0.19 -0.55 8.43 8.56 1s4eE1 GLY 89 HA2 0.03 0.13 0.73 -0.51 4.01 4.38 1s4eE1 GLY 89 HA3 -0.02 0.02 0.09 -0.51 4.01 3.59 1s4eE1 LEU 90 H 0.05 0.13 0.23 -0.55 8.37 8.23 1s4eE1 LEU 90 HA 0.15 0.22 0.94 -0.75 4.35 4.90 1s4eE1 LEU 90 HB2 0.07 0.04 -0.06 -0.04 1.64 1.66 1s4eE1 LEU 90 HB3 0.11 0.08 -0.26 -0.04 1.64 1.53 1s4eE1 LEU 90 HG 0.09 0.03 -0.19 -0.04 1.64 1.53 1s4eE1 LEU 90 HD13 0.05 -0.04 -0.04 -0.04 0.93 0.86 1s4eE1 LEU 90 HD23 0.07 -0.00 -0.21 -0.04 0.89 0.71 1s4eE1 LYS 91 H 0.05 0.60 0.24 -0.55 8.42 8.75 1s4eE1 LYS 91 HA 0.01 0.30 0.91 -0.75 4.32 4.78 1s4eE1 GLY 92 H 0.04 0.63 0.45 -0.55 8.43 9.01 1s4eE1 GLY 92 HA2 0.02 0.01 0.62 -0.51 4.01 4.15 1s4eE1 GLY 92 HA3 0.05 0.19 0.55 -0.51 4.01 4.29 1s4eE1 LYS 93 H 0.06 0.47 0.39 -0.55 8.42 8.79 1s4eE1 LYS 93 HA 0.18 0.15 1.04 -0.75 4.32 4.94 1s4eE1 ILE 94 H 0.03 0.53 0.33 -0.55 8.25 8.59 1s4eE1 ILE 94 HA 0.04 0.34 1.17 -0.75 4.18 4.97 1s4eE1 ILE 94 HB -0.19 -0.22 0.40 -0.04 1.89 1.83 1s4eE1 ILE 94 HG12 0.25 0.05 -0.08 -0.04 1.49 1.67 1s4eE1 ILE 94 HG13 0.13 -0.02 -0.23 -0.04 1.21 1.05 1s4eE1 ILE 94 HG23 -0.15 0.02 -0.02 -0.04 0.93 0.74 1s4eE1 ILE 94 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.85 1s4eE1 THR 95 H 0.01 0.34 0.18 -0.55 8.28 8.26 1s4eE1 THR 95 HA -0.03 0.09 0.89 -0.75 4.39 4.58 1s4eE1 THR 95 HB -0.01 -0.06 0.20 -0.04 4.32 4.42 1s4eE1 THR 95 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1s4eE1 GLY 96 H -0.03 0.22 0.15 -0.55 8.43 8.23 1s4eE1 GLY 96 HA2 -0.01 -0.04 0.24 -0.51 4.01 3.69 1s4eE1 GLY 96 HA3 -0.05 0.17 0.87 -0.51 4.01 4.49 1s4eE1 ASP 97 H 0.00 0.24 0.23 -0.55 8.40 8.32 1s4eE1 ASP 97 HA -0.03 0.11 0.60 -0.75 4.63 4.55 1s4eE1 ASP 97 HB2 0.04 -0.20 0.24 -0.04 2.71 2.74 1s4eE1 ASP 97 HB3 -0.09 0.00 -0.15 -0.04 2.70 2.42 1s4eE1 LEU 98 H -0.11 0.39 -0.03 -0.55 8.37 8.07 1s4eE1 LEU 98 HA -0.27 0.07 0.09 -0.75 4.35 3.49 1s4eE1 LEU 98 HB2 -0.16 -0.00 -0.45 -0.04 1.64 0.98 1s4eE1 LEU 98 HB3 -0.17 -0.05 -0.13 -0.04 1.64 1.24 1s4eE1 LEU 98 HG -0.22 0.12 -0.28 -0.04 1.64 1.21 1s4eE1 LEU 98 HD13 -0.27 0.05 -0.11 -0.04 0.93 0.56 1s4eE1 LEU 98 HD23 -0.14 -0.00 -0.22 -0.04 0.89 0.48 1s4eE1 PRO 99 HA -0.19 0.10 0.43 -0.51 4.44 4.27 1s4eE1 PRO 99 HB2 -0.33 -0.20 -0.09 -0.04 2.28 1.62 1s4eE1 PRO 99 HB3 -0.23 0.10 0.02 -0.04 2.02 1.87 1s4eE1 PRO 99 HG2 -0.50 -0.03 -0.02 -0.04 2.03 1.44 1s4eE1 PRO 99 HG3 -0.11 0.14 0.04 -0.04 2.03 2.07 1s4eE1 PRO 99 HD2 -0.44 -0.01 0.08 -0.04 3.68 3.28 1s4eE1 PRO 99 HD3 -0.45 0.31 0.17 -0.04 3.65 3.64 1s4eE1 LEU 100 H -0.29 0.23 0.16 -0.55 8.37 7.91 1s4eE1 LEU 100 HA -0.28 0.05 0.86 -0.75 4.35 4.23 1s4eE1 LEU 100 HB2 -0.63 0.06 0.11 -0.04 1.64 1.14 1s4eE1 LEU 100 HB3 -0.31 0.01 -0.05 -0.04 1.64 1.25 1s4eE1 LEU 100 HG -0.36 -0.08 0.01 -0.04 1.64 1.16 1s4eE1 LEU 100 HD13 -0.55 0.04 -0.18 -0.04 0.93 0.19 1s4eE1 LEU 100 HD23 -0.70 0.00 -0.04 -0.04 0.89 0.12 1s4eE1 GLY 101 H -0.16 0.06 0.13 -0.55 8.43 7.91 1s4eE1 GLY 101 HA2 -0.08 0.02 0.36 -0.51 4.01 3.80 1s4eE1 GLY 101 HA3 -0.08 0.10 0.31 -0.51 4.01 3.84 1s4eE1 ALA 102 H -0.29 0.00 -0.69 -0.55 8.40 6.87 1s4eE1 ALA 102 HA -0.25 0.20 0.64 -0.75 4.34 4.18 1s4eE1 ALA 102 HB3 -0.68 0.00 -0.03 -0.04 1.41 0.66 1s4eE1 GLY 103 H -0.05 0.16 0.01 -0.55 8.43 8.01 1s4eE1 GLY 103 HA2 -0.05 0.22 0.79 -0.51 4.01 4.46 1s4eE1 GLY 103 HA3 -0.01 0.05 0.42 -0.51 4.01 3.96 1s4eE1 LEU 104 H -0.14 0.09 -0.38 -0.55 8.37 7.39 1s4eE1 LEU 104 HA -0.10 0.45 0.82 -0.75 4.35 4.77 1s4eE1 LEU 104 HB2 -0.21 0.01 -0.07 -0.04 1.64 1.33 1s4eE1 LEU 104 HB3 -0.19 0.05 0.09 -0.04 1.64 1.54 1s4eE1 LEU 104 HG -0.17 -0.21 -0.20 -0.04 1.64 1.01 1s4eE1 LEU 104 HD13 -0.35 0.03 -0.12 -0.04 0.93 0.45 1s4eE1 LEU 104 HD23 -0.08 0.05 -0.27 -0.04 0.89 0.55 1s4eE1 SER 105 H -0.10 0.08 -0.11 -0.55 8.46 7.79 1s4eE1 SER 105 HA -0.06 -0.02 0.30 -0.75 4.49 3.95 1s4eE1 SER 105 HB2 -0.04 0.04 -0.25 -0.04 3.95 3.65 1s4eE1 SER 105 HB3 -0.05 0.25 0.08 -0.04 3.93 4.17 1s4eE1 SER 106 H -0.14 0.09 -0.05 -0.55 8.46 7.82 1s4eE1 SER 106 HA -0.12 0.19 0.51 -0.75 4.49 4.32 1s4eE1 SER 106 HB2 -0.22 0.05 -0.01 -0.04 3.95 3.73 1s4eE1 SER 106 HB3 -0.21 0.32 0.04 -0.04 3.93 4.04 1s4eE1 SER 107 H -0.11 0.04 -0.15 -0.55 8.46 7.69 1s4eE1 SER 107 HA -0.28 0.07 0.35 -0.75 4.49 3.87 1s4eE1 SER 107 HB2 0.12 0.13 -0.05 -0.04 3.95 4.11 1s4eE1 SER 107 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 1s4eE1 ALA 108 H -0.00 0.08 -0.26 -0.55 8.40 7.68 1s4eE1 ALA 108 HA 0.05 0.09 0.46 -0.75 4.34 4.19 1s4eE1 ALA 108 HB3 0.03 0.03 -0.11 -0.04 1.41 1.32 1s4eE1 SER 109 H -0.01 0.49 -0.09 -0.55 8.46 8.29 1s4eE1 SER 109 HA 0.01 0.14 0.43 -0.75 4.49 4.32 1s4eE1 SER 109 HB2 -0.05 0.09 0.09 -0.04 3.95 4.03 1s4eE1 SER 109 HB3 -0.03 -0.09 0.19 -0.04 3.93 3.96 1s4eE1 PHE 110 H 0.12 0.68 -0.21 -0.55 8.34 8.37 1s4eE1 PHE 110 HA -0.03 0.03 0.30 -0.75 4.62 4.17 1s4eE1 PHE 110 HB2 -0.13 0.00 0.02 -0.04 3.15 3.01 1s4eE1 PHE 110 HB3 -0.15 0.02 0.13 -0.04 3.06 3.01 1s4eE1 PHE 110 HD2 -0.09 0.00 -0.04 -0.04 7.28 7.11 1s4eE1 PHE 110 HE2 0.27 0.05 -0.08 -0.04 7.38 7.58 1s4eE1 PHE 110 HZ 0.47 -0.03 -0.12 -0.04 7.32 7.61 1s4eE1 GLU 111 H 0.06 0.50 0.08 -0.55 8.60 8.69 1s4eE1 GLU 111 HA -0.11 0.02 0.41 -0.75 4.29 3.86 1s4eE1 GLU 111 HB2 0.06 -0.01 0.18 -0.04 2.09 2.28 1s4eE1 GLU 111 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.94 1s4eE1 GLU 111 HG2 0.15 0.02 0.07 -0.04 2.34 2.54 1s4eE1 GLU 111 HG3 0.20 0.01 0.16 -0.04 2.34 2.67 1s4eE1 VAL 112 H 0.02 0.63 -0.23 -0.55 8.24 8.11 1s4eE1 VAL 112 HA -0.01 0.03 0.40 -0.75 4.13 3.80 1s4eE1 VAL 112 HB -0.01 -0.03 -0.00 -0.04 2.12 2.03 1s4eE1 VAL 112 HG13 0.02 0.16 0.04 -0.04 0.97 1.15 1s4eE1 VAL 112 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.71 1s4eE1 GLY 113 H 0.03 0.49 -0.13 -0.55 8.43 8.26 1s4eE1 GLY 113 HA2 0.02 -0.00 0.47 -0.51 4.01 3.98 1s4eE1 GLY 113 HA3 0.06 0.14 0.32 -0.51 4.01 4.01 1s4eE1 ILE 114 H -0.05 0.67 -0.15 -0.55 8.25 8.17 1s4eE1 ILE 114 HA 0.00 -0.00 0.33 -0.75 4.18 3.76 1s4eE1 ILE 114 HB -0.13 0.19 0.11 -0.04 1.89 2.02 1s4eE1 ILE 114 HG12 -0.23 0.12 -0.04 -0.04 1.49 1.30 1s4eE1 ILE 114 HG13 -0.41 -0.07 -0.11 -0.04 1.21 0.58 1s4eE1 ILE 114 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1s4eE1 ILE 114 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 1s4eE1 LEU 115 H -0.03 0.46 -0.15 -0.55 8.37 8.10 1s4eE1 LEU 115 HA -0.03 0.00 0.32 -0.75 4.35 3.89 1s4eE1 LEU 115 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 1s4eE1 LEU 115 HB3 -0.03 0.11 0.09 -0.04 1.64 1.76 1s4eE1 LEU 115 HG -0.06 -0.03 -0.02 -0.04 1.64 1.49 1s4eE1 LEU 115 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1s4eE1 LEU 115 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.52 1s4eE1 GLU 116 H -0.02 0.61 -0.29 -0.55 8.60 8.35 1s4eE1 GLU 116 HA -0.05 0.00 0.40 -0.75 4.29 3.89 1s4eE1 GLU 116 HB2 -0.04 0.07 0.04 -0.04 2.09 2.12 1s4eE1 GLU 116 HB3 -0.02 0.10 0.08 -0.04 1.99 2.11 1s4eE1 GLU 116 HG2 -0.04 0.02 -0.18 -0.04 2.34 2.10 1s4eE1 GLU 116 HG3 -0.03 -0.05 -0.25 -0.04 2.34 1.96 1s4eE1 VAL 117 H -0.01 0.55 -0.15 -0.55 8.24 8.08 1s4eE1 VAL 117 HA -0.01 -0.01 0.36 -0.75 4.13 3.71 1s4eE1 VAL 117 HB 0.02 0.15 0.16 -0.04 2.12 2.42 1s4eE1 VAL 117 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 1s4eE1 VAL 117 HG23 0.02 0.04 0.00 -0.04 0.95 0.96 1s4eE1 LEU 118 H 0.02 0.67 -0.14 -0.55 8.37 8.37 1s4eE1 LEU 118 HA 0.16 -0.03 0.21 -0.75 4.35 3.93 1s4eE1 LEU 118 HB2 0.01 0.08 0.05 -0.04 1.64 1.73 1s4eE1 LEU 118 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.57 1s4eE1 LEU 118 HG 0.06 0.04 -0.05 -0.04 1.64 1.65 1s4eE1 LEU 118 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1s4eE1 LEU 118 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.85 1s4eE1 ASN 119 H -0.03 0.52 -0.44 -0.55 8.53 8.03 1s4eE1 ASN 119 HA -0.07 -0.07 0.31 -0.75 4.76 4.18 1s4eE1 ASN 119 HB2 -0.10 0.05 0.07 -0.04 2.88 2.85 1s4eE1 ASN 119 HB3 -0.06 0.13 0.20 -0.04 2.79 3.03 1s4eE1 ASN 119 HD21 -0.06 -0.02 -0.07 -0.04 7.03 6.83 1s4eE1 ASN 119 HD22 -0.06 0.10 -0.06 -0.04 7.74 7.67 1s4eE1 GLN 120 H -0.03 0.61 -0.17 -0.55 8.47 8.34 1s4eE1 GLN 120 HA -0.04 0.04 0.71 -0.75 4.36 4.32 1s4eE1 GLN 120 HB2 -0.04 0.05 0.10 -0.04 2.15 2.21 1s4eE1 GLN 120 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.89 1s4eE1 GLN 120 HG2 -0.04 -0.08 -0.07 -0.04 2.40 2.17 1s4eE1 GLN 120 HG3 -0.03 0.10 -0.06 -0.04 2.39 2.36 1s4eE1 GLN 120 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.84 1s4eE1 GLN 120 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.58 1s4eE1 LEU 121 H -0.07 0.52 0.06 -0.55 8.37 8.34 1s4eE1 LEU 121 HA -0.17 0.03 0.44 -0.75 4.35 3.90 1s4eE1 LEU 121 HB2 -0.25 0.05 0.04 -0.04 1.64 1.44 1s4eE1 LEU 121 HB3 -0.52 -0.06 -0.01 -0.04 1.64 1.01 1s4eE1 LEU 121 HG -0.08 0.06 0.02 -0.04 1.64 1.60 1s4eE1 LEU 121 HD13 -0.04 -0.01 -0.32 -0.04 0.93 0.52 1s4eE1 LEU 121 HD23 -0.11 -0.00 0.03 -0.04 0.89 0.76 1s4eE1 TYR 122 H 0.01 0.46 -0.24 -0.55 8.29 7.97 1s4eE1 TYR 122 HA -0.01 0.15 0.72 -0.75 4.56 4.66 1s4eE1 TYR 122 HB2 -0.03 0.11 0.03 -0.04 3.06 3.12 1s4eE1 TYR 122 HB3 -0.01 0.09 0.16 -0.04 2.98 3.18 1s4eE1 TYR 122 HD2 -0.01 0.11 0.02 -0.04 7.15 7.23 1s4eE1 TYR 122 HE2 0.00 0.04 -0.11 -0.04 6.85 6.74 1s4eE1 ASN 123 H -0.02 0.29 -0.60 -0.55 8.53 7.67 1s4eE1 ASN 123 HA -0.01 0.05 0.41 -0.75 4.76 4.46 1s4eE1 ASN 123 HB2 0.02 0.05 -0.08 -0.04 2.88 2.83 1s4eE1 ASN 123 HB3 0.01 -0.07 0.15 -0.04 2.79 2.83 1s4eE1 ASN 123 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.94 1s4eE1 ASN 123 HD22 -0.01 -0.02 -0.12 -0.04 7.74 7.55 1s4eE1 LEU 124 H -0.03 0.40 0.03 -0.55 8.37 8.23 1s4eE1 LEU 124 HA 0.02 0.17 0.45 -0.75 4.35 4.23 1s4eE1 LEU 124 HB2 -0.23 -0.10 0.00 -0.04 1.64 1.27 1s4eE1 LEU 124 HB3 -0.43 -0.04 0.01 -0.04 1.64 1.14 1s4eE1 LEU 124 HG -0.01 0.03 -0.22 -0.04 1.64 1.40 1s4eE1 LEU 124 HD13 -0.24 -0.02 -0.22 -0.04 0.93 0.40 1s4eE1 LEU 124 HD23 0.04 0.03 -0.15 -0.04 0.89 0.77 1s4eE1 ASN 125 H -0.04 0.14 -0.10 -0.55 8.53 7.98 1s4eE1 ASN 125 HA -0.02 0.01 0.22 -0.75 4.76 4.21 1s4eE1 ASN 125 HB2 0.02 0.12 -0.46 -0.04 2.88 2.52 1s4eE1 ASN 125 HB3 0.02 -0.04 0.19 -0.04 2.79 2.91 1s4eE1 ASN 125 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 1s4eE1 ASN 125 HD22 0.01 0.11 -0.11 -0.04 7.74 7.71 1s4eE1 ILE 126 H -0.09 0.01 -0.23 -0.55 8.25 7.39 1s4eE1 ILE 126 HA 0.02 0.08 0.31 -0.75 4.18 3.83 1s4eE1 ILE 126 HB -0.11 -0.03 -0.02 -0.04 1.89 1.68 1s4eE1 ILE 126 HG12 -0.40 0.05 -0.10 -0.04 1.49 1.00 1s4eE1 ILE 126 HG13 -0.35 -0.03 -0.23 -0.04 1.21 0.57 1s4eE1 ILE 126 HG23 -0.01 0.03 -0.27 -0.04 0.93 0.63 1s4eE1 ILE 126 HD13 -0.43 0.00 -0.09 -0.04 0.88 0.31 1s4eE1 ASP 127 H 0.04 0.12 0.18 -0.55 8.40 8.20 1s4eE1 ASP 127 HA 0.01 0.16 0.44 -0.75 4.63 4.49 1s4eE1 ASP 127 HB2 0.05 0.11 0.15 -0.04 2.71 2.97 1s4eE1 ASP 127 HB3 0.05 -0.00 0.20 -0.04 2.70 2.91 1s4eE1 PRO 128 HA -0.16 0.10 0.32 -0.51 4.44 4.19 1s4eE1 PRO 128 HB2 -0.37 -0.01 -0.01 -0.04 2.28 1.85 1s4eE1 PRO 128 HB3 -0.53 0.14 0.06 -0.04 2.02 1.65 1s4eE1 PRO 128 HG2 -0.08 0.05 0.08 -0.04 2.03 2.04 1s4eE1 PRO 128 HG3 -0.13 0.12 0.10 -0.04 2.03 2.08 1s4eE1 PRO 128 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 1s4eE1 PRO 128 HD3 -0.03 0.22 0.23 -0.04 3.65 4.04 1s4eE1 LEU 129 H 0.13 0.13 -0.23 -0.55 8.37 7.85 1s4eE1 LEU 129 HA 0.31 0.09 0.50 -0.75 4.35 4.50 1s4eE1 LEU 129 HB2 0.29 0.04 0.07 -0.04 1.64 1.99 1s4eE1 LEU 129 HB3 0.15 -0.01 0.02 -0.04 1.64 1.76 1s4eE1 LEU 129 HG 0.23 -0.01 0.01 -0.04 1.64 1.83 1s4eE1 LEU 129 HD13 0.14 0.02 -0.01 -0.04 0.93 1.04 1s4eE1 LEU 129 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.79 1s4eE1 LYS 130 H 0.08 0.14 -0.18 -0.55 8.42 7.90 1s4eE1 LYS 130 HA 0.08 0.03 0.44 -0.75 4.32 4.11 1s4eE1 LYS 130 HB2 0.07 -0.05 0.11 -0.04 1.87 1.95 1s4eE1 LYS 130 HB3 0.07 0.06 -0.08 -0.04 1.79 1.80 1s4eE1 LYS 130 HG2 0.08 -0.04 0.04 -0.04 1.46 1.50 1s4eE1 LYS 130 HG3 0.07 -0.00 0.02 -0.04 1.46 1.50 1s4eE1 LYS 131 H 0.00 0.35 -0.46 -0.55 8.42 7.76 1s4eE1 LYS 131 HA -0.01 0.03 0.25 -0.75 4.32 3.83 1s4eE1 LYS 131 HB2 -0.09 0.22 0.12 -0.04 1.87 2.08 1s4eE1 LYS 131 HB3 -0.06 -0.04 -0.08 -0.04 1.79 1.57 1s4eE1 LYS 131 HG2 -0.07 -0.06 -0.13 -0.04 1.46 1.16 1s4eE1 LYS 131 HG3 -0.07 0.11 -0.31 -0.04 1.46 1.16 1s4eE1 LYS 131 HD2 -0.12 0.03 -0.04 -0.04 1.69 1.52 1s4eE1 LYS 131 HD3 -0.08 -0.04 -0.10 -0.04 1.68 1.41 1s4eE1 LYS 131 HE2 -0.08 -0.08 -0.06 -0.04 2.99 2.73 1s4eE1 LYS 131 HE3 -0.09 0.18 -0.11 -0.04 2.99 2.93 1s4eE1 ALA 132 H 0.03 0.47 -0.13 -0.55 8.40 8.22 1s4eE1 ALA 132 HA 0.05 0.00 0.27 -0.75 4.34 3.91 1s4eE1 ALA 132 HB3 0.14 0.02 -0.04 -0.04 1.41 1.49 1s4eE1 LEU 133 H 0.10 0.53 -0.25 -0.55 8.37 8.21 1s4eE1 LEU 133 HA 0.10 -0.02 0.35 -0.75 4.35 4.03 1s4eE1 LEU 133 HB2 0.08 0.08 0.10 -0.04 1.64 1.85 1s4eE1 LEU 133 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.62 1s4eE1 LEU 133 HG 0.12 0.05 -0.01 -0.04 1.64 1.75 1s4eE1 LEU 133 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.86 1s4eE1 LEU 133 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.88 1s4eE1 LEU 134 H 0.06 0.68 -0.17 -0.55 8.37 8.39 1s4eE1 LEU 134 HA 0.07 0.03 0.42 -0.75 4.35 4.11 1s4eE1 LEU 134 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1s4eE1 LEU 134 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.53 1s4eE1 LEU 134 HG 0.07 0.01 0.03 -0.04 1.64 1.70 1s4eE1 LEU 134 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.86 1s4eE1 LEU 134 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1s4eE1 ALA 135 H 0.05 0.64 -0.14 -0.55 8.40 8.40 1s4eE1 ALA 135 HA 0.06 0.01 0.38 -0.75 4.34 4.04 1s4eE1 ALA 135 HB3 0.05 0.01 0.02 -0.04 1.41 1.44 1s4eE1 LYS 136 H 0.09 0.58 -0.14 -0.55 8.42 8.39 1s4eE1 LYS 136 HA 0.09 -0.04 0.45 -0.75 4.32 4.07 1s4eE1 LYS 136 HB2 0.10 -0.02 0.10 -0.04 1.87 2.00 1s4eE1 LYS 136 HB3 0.10 0.17 0.10 -0.04 1.79 2.11 1s4eE1 LYS 136 HG2 0.09 0.01 -0.16 -0.04 1.46 1.37 1s4eE1 LYS 136 HG3 0.09 0.04 -0.04 -0.04 1.46 1.50 1s4eE1 LYS 136 HD2 0.10 -0.14 -0.27 -0.04 1.69 1.34 1s4eE1 LYS 136 HD3 0.10 0.03 -0.10 -0.04 1.68 1.67 1s4eE1 LYS 136 HE2 0.09 0.32 0.03 -0.04 2.99 3.39 1s4eE1 LYS 136 HE3 0.11 -0.20 -0.17 -0.04 2.99 2.69 1s4eE1 LYS 137 H 0.11 0.46 -0.36 -0.55 8.42 8.07 1s4eE1 LYS 137 HA 0.14 0.00 0.30 -0.75 4.32 4.01 1s4eE1 LYS 137 HB2 0.11 0.10 0.11 -0.04 1.87 2.14 1s4eE1 LYS 137 HB3 0.14 0.11 0.12 -0.04 1.79 2.11 1s4eE1 LYS 137 HG2 0.27 -0.03 -0.04 -0.04 1.46 1.61 1s4eE1 LYS 137 HG3 0.14 -0.03 -0.00 -0.04 1.46 1.52 1s4eE1 LYS 137 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1s4eE1 LYS 137 HD3 0.04 0.03 -0.03 -0.04 1.68 1.67 1s4eE1 LYS 137 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.85 1s4eE1 LYS 137 HE3 0.17 -0.02 -0.05 -0.04 2.99 3.05 1s4eE1 ALA 138 H 0.16 0.51 -0.10 -0.55 8.40 8.42 1s4eE1 ALA 138 HA 0.35 0.05 0.56 -0.75 4.34 4.55 1s4eE1 ALA 138 HB3 0.12 -0.00 -0.04 -0.04 1.41 1.45 1s4eE1 GLU 139 H 0.11 0.50 -0.18 -0.55 8.60 8.48 1s4eE1 GLU 139 HA 0.06 -0.12 0.27 -0.75 4.29 3.75 1s4eE1 GLU 139 HB2 0.12 -0.05 0.07 -0.04 2.09 2.19 1s4eE1 GLU 139 HB3 0.09 0.15 0.06 -0.04 1.99 2.25 1s4eE1 GLU 139 HG2 0.06 0.24 -0.12 -0.04 2.34 2.47 1s4eE1 GLU 139 HG3 0.12 -0.14 0.03 -0.04 2.34 2.31 1s4eE1 ASN 140 H 0.09 0.52 -0.11 -0.55 8.53 8.48 1s4eE1 ASN 140 HA 0.03 0.29 0.31 -0.75 4.76 4.64 1s4eE1 ASN 140 HB2 0.09 0.01 0.06 -0.04 2.88 3.00 1s4eE1 ASN 140 HB3 0.06 -0.11 -0.06 -0.04 2.79 2.64 1s4eE1 ASN 140 HD21 0.07 0.04 -0.19 -0.04 7.03 6.91 1s4eE1 ASN 140 HD22 0.05 0.45 0.06 -0.04 7.74 8.25 1s4eE1 GLU 141 H 0.07 0.20 -0.30 -0.55 8.60 8.02 1s4eE1 GLU 141 HA -0.04 0.10 0.60 -0.75 4.29 4.19 1s4eE1 GLU 141 HB2 0.21 0.27 0.12 -0.04 2.09 2.65 1s4eE1 GLU 141 HB3 0.04 -0.07 -0.04 -0.04 1.99 1.87 1s4eE1 GLU 141 HG2 0.06 -0.02 -0.09 -0.04 2.34 2.25 1s4eE1 GLU 141 HG3 0.09 -0.07 -0.24 -0.04 2.34 2.09 1s4eE1 PHE 142 H 0.02 0.39 0.19 -0.55 8.34 8.39 1s4eE1 PHE 142 HA -0.56 0.08 0.81 -0.75 4.62 4.20 1s4eE1 PHE 142 HB2 -0.64 -0.02 0.15 -0.04 3.15 2.61 1s4eE1 PHE 142 HB3 -0.20 -0.06 0.26 -0.04 3.06 3.03 1s4eE1 PHE 142 HD2 -0.91 -0.01 -0.18 -0.04 7.28 6.14 1s4eE1 PHE 142 HE2 -0.32 -0.01 -0.09 -0.04 7.38 6.91 1s4eE1 PHE 142 HZ -0.25 0.05 -0.45 -0.04 7.32 6.62 1s4eE1 VAL 143 H 0.12 0.09 0.09 -0.55 8.24 7.98 1s4eE1 VAL 143 HA -0.17 -0.03 0.55 -0.75 4.13 3.73 1s4eE1 VAL 143 HB -0.11 0.21 0.04 -0.04 2.12 2.22 1s4eE1 VAL 143 HG13 -0.26 -0.05 -0.01 -0.04 0.97 0.62 1s4eE1 VAL 143 HG23 -0.39 -0.03 -0.08 -0.04 0.95 0.41 1s4eE1 GLY 144 H -0.12 -0.01 -0.06 -0.55 8.43 7.69 1s4eE1 GLY 144 HA2 -0.09 0.45 0.60 -0.51 4.01 4.47 1s4eE1 GLY 144 HA3 -0.10 -0.08 0.27 -0.51 4.01 3.59 1s4eE1 VAL 145 H -0.03 0.55 -0.34 -0.55 8.24 7.86 1s4eE1 VAL 145 HA -0.02 0.09 0.76 -0.75 4.13 4.21 1s4eE1 VAL 145 HB 0.02 0.02 0.03 -0.04 2.12 2.15 1s4eE1 VAL 145 HG13 -0.03 0.09 -0.11 -0.04 0.97 0.87 1s4eE1 VAL 145 HG23 -0.01 -0.06 -0.09 -0.04 0.95 0.75 1s4eE1 PRO 146 HA 0.05 0.15 0.38 -0.51 4.44 4.51 1s4eE1 PRO 146 HB2 0.16 -0.09 -0.02 -0.04 2.28 2.30 1s4eE1 PRO 146 HB3 0.08 0.02 0.10 -0.04 2.02 2.19 1s4eE1 PRO 146 HG2 0.08 -0.03 0.04 -0.04 2.03 2.08 1s4eE1 PRO 146 HG3 0.03 0.12 0.06 -0.04 2.03 2.20 1s4eE1 PRO 146 HD2 -0.03 -0.02 0.14 -0.04 3.68 3.73 1s4eE1 PRO 146 HD3 -0.01 0.32 0.30 -0.04 3.65 4.23 1s4eE1 CYS 147 H 0.12 0.08 0.02 -0.55 8.50 8.17 1s4eE1 CYS 147 HA 0.11 -0.14 0.28 -0.75 4.58 4.08 1s4eE1 CYS 147 HB2 -0.01 -0.23 0.08 -0.04 2.97 2.78 1s4eE1 CYS 147 HB3 -0.06 0.30 0.42 -0.04 2.97 3.58 1s4eE1 GLY 148 H 0.15 -0.04 0.07 -0.55 8.43 8.07 1s4eE1 GLY 148 HA2 0.10 0.27 0.35 -0.51 4.01 4.22 1s4eE1 GLY 148 HA3 0.09 -0.14 0.31 -0.51 4.01 3.75 1s4eE1 ILE 149 H 0.05 0.17 0.11 -0.55 8.25 8.02 1s4eE1 ILE 149 HA 0.10 0.22 0.46 -0.75 4.18 4.20 1s4eE1 ILE 149 HB 0.07 0.10 0.05 -0.04 1.89 2.06 1s4eE1 ILE 149 HG12 0.21 -0.12 -0.01 -0.04 1.49 1.53 1s4eE1 ILE 149 HG13 0.13 0.07 -0.06 -0.04 1.21 1.31 1s4eE1 ILE 149 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 1s4eE1 ILE 149 HD13 0.11 0.03 -0.08 -0.04 0.88 0.91 1s4eE1 LEU 150 H 0.02 -0.03 -0.20 -0.55 8.37 7.61 1s4eE1 LEU 150 HA 0.01 0.12 0.17 -0.75 4.35 3.89 1s4eE1 LEU 150 HB2 -0.00 -0.11 0.07 -0.04 1.64 1.56 1s4eE1 LEU 150 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 1s4eE1 LEU 150 HG -0.03 0.02 -0.00 -0.04 1.64 1.59 1s4eE1 LEU 150 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1s4eE1 LEU 150 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1s4eE1 ASP 151 H 0.05 0.10 -0.29 -0.55 8.40 7.71 1s4eE1 ASP 151 HA 0.03 0.06 0.18 -0.75 4.63 4.15 1s4eE1 ASP 151 HB2 0.04 0.06 0.03 -0.04 2.71 2.80 1s4eE1 ASP 151 HB3 0.02 -0.00 -0.06 -0.04 2.70 2.62 1s4eE1 GLN 152 H 0.09 0.18 -0.11 -0.55 8.47 8.08 1s4eE1 GLN 152 HA 0.06 0.04 0.18 -0.75 4.36 3.89 1s4eE1 GLN 152 HB2 0.11 0.06 0.08 -0.04 2.15 2.36 1s4eE1 GLN 152 HB3 0.08 0.02 0.08 -0.04 2.02 2.15 1s4eE1 GLN 152 HG2 0.07 0.01 -0.10 -0.04 2.40 2.33 1s4eE1 GLN 152 HG3 0.06 -0.06 -0.05 -0.04 2.39 2.30 1s4eE1 GLN 152 HE21 0.07 0.08 -0.08 -0.04 6.97 7.00 1s4eE1 GLN 152 HE22 0.08 0.02 -0.21 -0.04 7.69 7.54 1s4eE1 PHE 153 H 0.23 0.48 -0.39 -0.55 8.34 8.11 1s4eE1 PHE 153 HA 0.18 0.04 0.27 -0.75 4.62 4.34 1s4eE1 PHE 153 HB2 -0.01 0.01 -0.09 -0.04 3.15 3.03 1s4eE1 PHE 153 HB3 -0.02 0.06 -0.10 -0.04 3.06 2.97 1s4eE1 PHE 153 HD2 -0.10 0.01 -0.23 -0.04 7.28 6.92 1s4eE1 PHE 153 HE2 -0.62 0.02 -0.14 -0.04 7.38 6.60 1s4eE1 PHE 153 HZ -1.75 0.04 -0.13 -0.04 7.32 5.44 1s4eE1 ALA 154 H 0.19 0.42 -0.14 -0.55 8.40 8.32 1s4eE1 ALA 154 HA 0.17 0.05 0.19 -0.75 4.34 4.00 1s4eE1 ALA 154 HB3 0.08 0.03 -0.01 -0.04 1.41 1.47 1s4eE1 VAL 155 H 0.05 0.31 -0.31 -0.55 8.24 7.74 1s4eE1 VAL 155 HA -0.00 0.14 0.28 -0.75 4.13 3.79 1s4eE1 VAL 155 HB 0.01 0.03 0.01 -0.04 2.12 2.13 1s4eE1 VAL 155 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 1s4eE1 VAL 155 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 1s4eE1 VAL 156 H -0.04 0.37 -0.26 -0.55 8.24 7.77 1s4eE1 VAL 156 HA -0.15 0.05 0.55 -0.75 4.13 3.82 1s4eE1 VAL 156 HB -0.20 0.08 0.15 -0.04 2.12 2.10 1s4eE1 VAL 156 HG13 -0.76 0.03 -0.11 -0.04 0.97 0.10 1s4eE1 VAL 156 HG23 -0.09 -0.02 -0.03 -0.04 0.95 0.76 1s4eE1 PHE 157 H -0.01 0.47 -0.09 -0.55 8.34 8.16 1s4eE1 PHE 157 HA -0.09 0.13 0.55 -0.75 4.62 4.45 1s4eE1 PHE 157 HB2 -0.58 0.16 -0.02 -0.04 3.15 2.67 1s4eE1 PHE 157 HB3 -0.20 -0.08 0.01 -0.04 3.06 2.75 1s4eE1 PHE 157 HD2 -0.77 0.08 -0.01 -0.04 7.28 6.54 1s4eE1 PHE 157 HE2 -0.31 -0.03 -0.10 -0.04 7.38 6.90 1s4eE1 PHE 157 HZ -0.17 -0.14 -0.18 -0.04 7.32 6.80 1s4eE1 GLY 158 H 0.06 0.23 -0.25 -0.55 8.43 7.91 1s4eE1 GLY 158 HA2 0.18 -0.06 0.36 -0.51 4.01 3.98 1s4eE1 GLY 158 HA3 0.07 0.20 0.27 -0.51 4.01 4.04 1s4eE1 LYS 159 H 0.09 0.16 0.17 -0.55 8.42 8.29 1s4eE1 LYS 159 HA -0.08 0.08 0.73 -0.75 4.32 4.29 1s4eE1 LYS 159 HB2 -0.62 0.12 -0.05 -0.04 1.87 1.28 1s4eE1 LYS 159 HB3 -0.51 -0.03 -0.01 -0.04 1.79 1.20 1s4eE1 LYS 159 HG2 -0.19 -0.11 -0.28 -0.04 1.46 0.84 1s4eE1 LYS 159 HG3 -0.19 -0.07 0.02 -0.04 1.46 1.17 1s4eE1 LYS 159 HD2 -0.42 0.04 -0.03 -0.04 1.69 1.24 1s4eE1 LYS 159 HD3 -1.06 0.00 -0.07 -0.04 1.68 0.51 1s4eE1 LYS 159 HE2 -0.12 -0.01 -0.11 -0.04 2.99 2.71 1s4eE1 LYS 159 HE3 -0.11 -0.02 -0.06 -0.04 2.99 2.76 1s4eE1 LYS 160 H -0.06 0.11 -0.01 -0.55 8.42 7.91 1s4eE1 LYS 160 HA 0.01 -0.06 -0.09 -0.75 4.32 3.42 1s4eE1 LYS 160 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1s4eE1 LYS 160 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 1s4eE1 ASP 161 H -0.00 0.02 -0.18 -0.55 8.40 7.69 1s4eE1 ASP 161 HA 0.05 0.29 0.95 -0.75 4.63 5.16 1s4eE1 ASP 161 HB2 0.04 -0.10 0.05 -0.04 2.71 2.65 1s4eE1 ASP 161 HB3 0.07 0.01 0.25 -0.04 2.70 2.99 1s4eE1 ASN 162 H 0.06 0.57 -0.03 -0.55 8.53 8.58 1s4eE1 ASN 162 HA 0.15 0.14 0.83 -0.75 4.76 5.13 1s4eE1 ASN 162 HB2 0.02 0.00 -0.19 -0.04 2.88 2.68 1s4eE1 ASN 162 HB3 0.24 0.02 -0.05 -0.04 2.79 2.96 1s4eE1 ASN 162 HD21 0.01 0.02 -0.22 -0.04 7.03 6.80 1s4eE1 ASN 162 HD22 -0.01 -0.29 -0.51 -0.04 7.74 6.88 1s4eE1 VAL 163 H 0.20 0.53 0.30 -0.55 8.24 8.72 1s4eE1 VAL 163 HA 0.14 0.26 0.76 -0.75 4.13 4.53 1s4eE1 VAL 163 HB 0.14 0.06 0.06 -0.04 2.12 2.34 1s4eE1 VAL 163 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 1s4eE1 VAL 163 HG23 0.19 0.01 -0.09 -0.04 0.95 1.03 1s4eE1 ILE 164 H 0.17 0.76 0.27 -0.55 8.25 8.89 1s4eE1 ILE 164 HA 0.19 0.17 0.84 -0.75 4.18 4.63 1s4eE1 ILE 164 HB 0.17 0.00 0.08 -0.04 1.89 2.11 1s4eE1 ILE 164 HG12 0.31 0.03 -0.19 -0.04 1.49 1.60 1s4eE1 ILE 164 HG13 0.36 -0.08 -0.24 -0.04 1.21 1.20 1s4eE1 ILE 164 HG23 0.17 -0.04 -0.31 -0.04 0.93 0.71 1s4eE1 ILE 164 HD13 0.25 0.01 -0.31 -0.04 0.88 0.79 1s4eE1 PHE 165 H 0.22 0.62 0.32 -0.55 8.34 8.95 1s4eE1 PHE 165 HA 0.02 0.26 0.92 -0.75 4.62 5.06 1s4eE1 PHE 165 HB2 0.01 0.02 -0.00 -0.04 3.15 3.13 1s4eE1 PHE 165 HB3 -0.00 0.03 0.18 -0.04 3.06 3.22 1s4eE1 PHE 165 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.10 1s4eE1 PHE 165 HE2 -0.16 -0.03 -0.17 -0.04 7.38 6.98 1s4eE1 PHE 165 HZ -0.54 -0.02 -0.10 -0.04 7.32 6.62 1s4eE1 LEU 166 H -0.44 0.62 0.16 -0.55 8.37 8.18 1s4eE1 LEU 166 HA -0.32 0.28 0.81 -0.75 4.35 4.37 1s4eE1 LEU 166 HB2 -0.31 0.07 -0.25 -0.04 1.64 1.11 1s4eE1 LEU 166 HB3 -0.36 -0.14 -0.05 -0.04 1.64 1.05 1s4eE1 LEU 166 HG -1.31 0.05 -0.27 -0.04 1.64 0.07 1s4eE1 LEU 166 HD13 -0.83 -0.03 -0.23 -0.04 0.93 -0.20 1s4eE1 LEU 166 HD23 -0.59 0.04 -0.42 -0.04 0.89 -0.11 1s4eE1 ASP 167 H -0.28 0.56 0.14 -0.55 8.40 8.28 1s4eE1 ASP 167 HA -0.13 0.10 0.67 -0.75 4.63 4.52 1s4eE1 ASP 167 HB2 0.05 0.10 0.12 -0.04 2.71 2.93 1s4eE1 ASP 167 HB3 -0.05 -0.06 0.25 -0.04 2.70 2.80 1s4eE1 THR 168 H -0.19 0.63 0.01 -0.55 8.28 8.19 1s4eE1 THR 168 HA -0.17 0.06 0.20 -0.75 4.39 3.73 1s4eE1 THR 168 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 1s4eE1 THR 168 HG23 -0.17 -0.01 -0.06 -0.04 1.22 0.94 1s4eE1 GLN 169 H -0.09 0.07 -0.38 -0.55 8.47 7.52 1s4eE1 GLN 169 HA -0.11 0.17 0.76 -0.75 4.36 4.43 1s4eE1 GLN 169 HB2 -0.03 0.24 0.17 -0.04 2.15 2.48 1s4eE1 GLN 169 HB3 -0.07 -0.08 0.04 -0.04 2.02 1.87 1s4eE1 GLN 169 HG2 -0.14 0.02 -0.07 -0.04 2.40 2.17 1s4eE1 GLN 169 HG3 -0.16 0.06 0.02 -0.04 2.39 2.27 1s4eE1 GLN 169 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.80 1s4eE1 GLN 169 HE22 -0.08 0.06 -0.07 -0.04 7.69 7.56 1s4eE1 THR 170 H -0.06 0.06 -0.05 -0.55 8.28 7.68 1s4eE1 THR 170 HA -0.04 0.20 0.58 -0.75 4.39 4.38 1s4eE1 THR 170 HB -0.01 0.04 0.08 -0.04 4.32 4.40 1s4eE1 THR 170 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1s4eE1 LEU 171 H -0.09 0.22 -0.29 -0.55 8.37 7.67 1s4eE1 LEU 171 HA -0.18 0.03 0.15 -0.75 4.35 3.59 1s4eE1 LEU 171 HB2 0.01 0.17 0.16 -0.04 1.64 1.94 1s4eE1 LEU 171 HB3 -0.01 -0.07 0.13 -0.04 1.64 1.64 1s4eE1 LEU 171 HG -0.04 0.08 -0.36 -0.04 1.64 1.27 1s4eE1 LEU 171 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 1s4eE1 LEU 171 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.70 1s4eE1 GLN 172 H -0.03 -0.03 -0.25 -0.55 8.47 7.61 1s4eE1 GLN 172 HA 0.06 0.13 0.63 -0.75 4.36 4.42 1s4eE1 TYR 173 H -0.10 0.20 0.21 -0.55 8.29 8.04 1s4eE1 TYR 173 HA -0.09 0.36 1.06 -0.75 4.56 5.13 1s4eE1 TYR 173 HB2 -0.13 -0.02 -0.03 -0.04 3.06 2.84 1s4eE1 TYR 173 HB3 -0.23 -0.03 -0.29 -0.04 2.98 2.38 1s4eE1 TYR 173 HD2 -0.26 0.07 -0.10 -0.04 7.15 6.82 1s4eE1 TYR 173 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.71 1s4eE1 GLU 174 H 0.12 0.35 0.25 -0.55 8.60 8.77 1s4eE1 GLU 174 HA -0.15 0.06 0.77 -0.75 4.29 4.21 1s4eE1 GLU 174 HB2 0.01 0.05 -0.09 -0.04 2.09 2.02 1s4eE1 GLU 174 HB3 0.19 -0.05 -0.05 -0.04 1.99 2.04 1s4eE1 GLU 174 HG2 0.05 0.03 -0.41 -0.04 2.34 1.98 1s4eE1 GLU 174 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 1s4eE1 TYR 175 H 0.04 0.11 0.16 -0.55 8.29 8.05 1s4eE1 TYR 175 HA 0.16 0.27 0.83 -0.75 4.56 5.06 1s4eE1 TYR 175 HB2 0.09 -0.04 0.10 -0.04 3.06 3.17 1s4eE1 TYR 175 HB3 0.10 -0.01 -0.03 -0.04 2.98 3.00 1s4eE1 TYR 175 HD2 0.14 0.02 -0.07 -0.04 7.15 7.20 1s4eE1 TYR 175 HE2 0.24 0.09 -0.05 -0.04 6.85 7.09 1s4eE1 ILE 176 H 0.26 0.38 0.26 -0.55 8.25 8.60 1s4eE1 ILE 176 HA 0.09 0.17 0.84 -0.75 4.18 4.53 1s4eE1 ILE 176 HB 0.14 -0.02 0.07 -0.04 1.89 2.04 1s4eE1 ILE 176 HG12 0.02 0.04 -0.13 -0.04 1.49 1.38 1s4eE1 ILE 176 HG13 0.10 0.01 -0.61 -0.04 1.21 0.67 1s4eE1 ILE 176 HG23 0.05 0.02 -0.23 -0.04 0.93 0.73 1s4eE1 ILE 176 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1s4eE1 PRO 177 HA 0.11 0.21 0.56 -0.51 4.44 4.81 1s4eE1 PRO 177 HB2 0.03 -0.00 0.04 -0.04 2.28 2.31 1s4eE1 PRO 177 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1s4eE1 PRO 177 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1s4eE1 PRO 177 HG3 0.06 -0.00 0.04 -0.04 2.03 2.08 1s4eE1 PRO 177 HD2 0.04 0.13 0.18 -0.04 3.68 3.98 1s4eE1 PRO 177 HD3 0.07 0.16 0.16 -0.04 3.65 3.99 1s4eE1 PHE 178 H 0.22 0.47 0.21 -0.55 8.34 8.69 1s4eE1 PHE 178 HA 0.02 0.16 0.83 -0.75 4.62 4.88 1s4eE1 PHE 178 HB2 0.04 -0.01 -0.10 -0.04 3.15 3.04 1s4eE1 PHE 178 HB3 0.04 0.00 -0.06 -0.04 3.06 3.00 1s4eE1 PHE 178 HD2 0.03 0.05 -0.22 -0.04 7.28 7.10 1s4eE1 PHE 178 HE2 0.04 0.11 -0.12 -0.04 7.38 7.36 1s4eE1 PHE 178 HZ 0.05 -0.10 -0.19 -0.04 7.32 7.04 1s4eE1 PRO 179 HA -0.03 0.02 0.30 -0.51 4.44 4.22 1s4eE1 PRO 179 HB2 -0.18 -0.09 0.06 -0.04 2.28 2.03 1s4eE1 PRO 179 HB3 -0.11 0.00 0.10 -0.04 2.02 1.97 1s4eE1 PRO 179 HG2 -0.35 -0.01 0.06 -0.04 2.03 1.68 1s4eE1 PRO 179 HG3 -0.21 0.12 0.07 -0.04 2.03 1.97 1s4eE1 PRO 179 HD2 -1.43 0.06 0.14 -0.04 3.68 2.40 1s4eE1 PRO 179 HD3 -0.50 0.28 0.23 -0.04 3.65 3.62 1s4eE1 LYS 180 H 0.04 0.11 0.21 -0.55 8.42 8.22 1s4eE1 LYS 180 HA 0.12 0.23 0.47 -0.75 4.32 4.39 1s4eE1 LYS 180 HB2 0.04 -0.06 0.11 -0.04 1.87 1.92 1s4eE1 LYS 180 HB3 0.06 0.01 0.13 -0.04 1.79 1.94 1s4eE1 LYS 180 HG2 0.07 0.11 0.09 -0.04 1.46 1.69 1s4eE1 LYS 180 HG3 0.05 -0.02 0.12 -0.04 1.46 1.57 1s4eE1 ASP 181 H 0.03 0.03 -0.17 -0.55 8.40 7.75 1s4eE1 ASP 181 HA 0.07 0.17 0.82 -0.75 4.63 4.93 1s4eE1 ASP 181 HB2 0.05 -0.06 0.19 -0.04 2.71 2.85 1s4eE1 ASP 181 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 1s4eE1 VAL 182 H 0.10 0.40 -0.36 -0.55 8.24 7.84 1s4eE1 VAL 182 HA 0.18 0.07 0.88 -0.75 4.13 4.50 1s4eE1 VAL 182 HB 0.04 0.13 0.06 -0.04 2.12 2.31 1s4eE1 VAL 182 HG13 0.24 -0.00 -0.18 -0.04 0.97 0.98 1s4eE1 VAL 182 HG23 -0.09 -0.04 -0.13 -0.04 0.95 0.64 1s4eE1 SER 183 H 0.17 0.56 0.20 -0.55 8.46 8.85 1s4eE1 SER 183 HA 0.14 0.23 0.84 -0.75 4.49 4.94 1s4eE1 SER 183 HB2 0.11 0.00 -0.08 -0.04 3.95 3.94 1s4eE1 SER 183 HB3 0.10 -0.02 -0.13 -0.04 3.93 3.84 1s4eE1 VAL 184 H 0.00 0.35 0.18 -0.55 8.24 8.22 1s4eE1 VAL 184 HA 0.10 0.13 0.81 -0.75 4.13 4.42 1s4eE1 VAL 184 HB -0.07 0.07 0.13 -0.04 2.12 2.21 1s4eE1 VAL 184 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 1s4eE1 VAL 184 HG23 -0.30 0.01 -0.05 -0.04 0.95 0.57 1s4eE1 LEU 185 H 0.12 0.64 0.27 -0.55 8.37 8.86 1s4eE1 LEU 185 HA 0.15 0.09 0.74 -0.75 4.35 4.57 1s4eE1 LEU 185 HB2 0.10 -0.01 0.01 -0.04 1.64 1.70 1s4eE1 LEU 185 HB3 0.16 0.01 0.19 -0.04 1.64 1.96 1s4eE1 VAL 186 H 0.19 0.64 0.31 -0.55 8.24 8.83 1s4eE1 VAL 186 HA 0.08 0.25 0.84 -0.75 4.13 4.54 1s4eE1 VAL 186 HB 0.21 0.03 0.10 -0.04 2.12 2.42 1s4eE1 VAL 186 HG13 0.06 -0.03 -0.21 -0.04 0.97 0.75 1s4eE1 VAL 186 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1s4eE1 PHE 187 H 0.01 0.41 0.26 -0.55 8.34 8.46 1s4eE1 PHE 187 HA -0.05 0.19 1.05 -0.75 4.62 5.05 1s4eE1 PHE 187 HB2 -0.38 0.01 -0.29 -0.04 3.15 2.45 1s4eE1 PHE 187 HB3 -1.17 -0.03 0.07 -0.04 3.06 1.89 1s4eE1 PHE 187 HD2 -0.25 -0.12 -0.29 -0.04 7.28 6.58 1s4eE1 PHE 187 HE2 -0.41 -0.03 -0.31 -0.04 7.38 6.59 1s4eE1 PHE 187 HZ -0.81 0.07 -0.28 -0.04 7.32 6.26 1s4eE1 TYR 188 H -0.25 0.69 0.30 -0.55 8.29 8.48 1s4eE1 TYR 188 HA -0.12 0.02 0.66 -0.75 4.56 4.37 1s4eE1 TYR 188 HB2 0.01 -0.07 -0.01 -0.04 3.06 2.95 1s4eE1 TYR 188 HB3 -0.11 0.08 0.19 -0.04 2.98 3.10 1s4eE1 TYR 188 HD2 -0.07 0.01 -0.05 -0.04 7.15 7.00 1s4eE1 TYR 188 HE2 -0.05 0.13 0.02 -0.04 6.85 6.90 1s4eE1 THR 189 H -0.22 0.54 0.31 -0.55 8.28 8.36 1s4eE1 THR 189 HA -0.17 0.15 0.27 -0.75 4.39 3.89 1s4eE1 THR 189 HB -0.13 -0.04 -0.03 -0.04 4.32 4.09 1s4eE1 THR 189 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 1s4eE1 GLY 190 H -1.83 0.02 -0.28 -0.55 8.43 5.79 1s4eE1 GLY 190 HA2 -0.85 0.07 0.16 -0.51 4.01 2.88 1s4eE1 GLY 190 HA3 -0.27 0.08 0.39 -0.51 4.01 3.69 1s4eE1 VAL 191 H -0.55 0.01 -0.06 -0.55 8.24 7.10 1s4eE1 VAL 191 HA -0.87 0.21 0.90 -0.75 4.13 3.62 1s4eE1 VAL 191 HB -0.44 -0.16 0.12 -0.04 2.12 1.59 1s4eE1 VAL 191 HG13 -0.54 0.05 -0.09 -0.04 0.97 0.34 1s4eE1 VAL 191 HG23 -1.51 0.02 -0.29 -0.04 0.95 -0.88 1s4eE1 LYS 192 H -0.24 0.17 0.10 -0.55 8.42 7.89 1s4eE1 LYS 192 HA -0.02 0.19 0.68 -0.75 4.32 4.42 1s4eE1 GLU 194 HA -0.02 -0.05 0.39 -0.75 4.29 3.85 1s4eE1 LEU 195 H -0.08 0.24 0.18 -0.55 8.37 8.17 1s4eE1 LEU 195 HA -0.10 0.07 0.67 -0.75 4.35 4.23 1s4eE1 ALA 196 H -0.15 0.25 -0.55 -0.55 8.40 7.39 1s4eE1 ALA 196 HA -0.71 0.08 0.10 -0.75 4.34 3.06 1s4eE1 ALA 196 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.36 1s4eE1 SER 197 H -0.08 0.22 -0.25 -0.55 8.46 7.80 1s4eE1 SER 197 HA -0.01 0.07 0.47 -0.75 4.49 4.26 1s4eE1 SER 197 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 1s4eE1 SER 197 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.91 1s4eE1 SER 198 H -0.08 0.17 -0.07 -0.55 8.46 7.94 1s4eE1 SER 198 HA -0.03 0.06 0.43 -0.75 4.49 4.20 1s4eE1 SER 198 HB2 -0.04 0.02 0.10 -0.04 3.95 3.98 1s4eE1 SER 198 HB3 -0.05 0.00 0.12 -0.04 3.93 3.97 1s4eE1 GLU 199 H -0.19 0.49 -0.23 -0.55 8.60 8.12 1s4eE1 GLU 199 HA -0.08 0.05 0.50 -0.75 4.29 4.00 1s4eE1 GLU 199 HB2 -0.65 0.05 0.03 -0.04 2.09 1.48 1s4eE1 GLU 199 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.92 1s4eE1 GLU 199 HG2 -0.36 0.08 0.00 -0.04 2.34 2.02 1s4eE1 GLU 199 HG3 -0.84 -0.00 -0.06 -0.04 2.34 1.40 1s4eE1 TYR 200 H 0.08 0.54 -0.13 -0.55 8.29 8.23 1s4eE1 TYR 200 HA 0.07 0.01 0.46 -0.75 4.56 4.35 1s4eE1 TYR 200 HB2 0.06 0.10 0.15 -0.04 3.06 3.33 1s4eE1 TYR 200 HB3 -0.03 0.13 0.18 -0.04 2.98 3.22 1s4eE1 TYR 200 HD2 0.07 0.08 -0.10 -0.04 7.15 7.16 1s4eE1 TYR 200 HE2 -0.06 -0.06 -0.05 -0.04 6.85 6.64 1s4eE1 ALA 201 H 0.07 0.55 -0.11 -0.55 8.40 8.35 1s4eE1 ALA 201 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 1s4eE1 ALA 201 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1s4eE1 GLU 202 H -0.05 0.53 -0.18 -0.55 8.60 8.35 1s4eE1 GLU 202 HA -0.04 -0.01 0.48 -0.75 4.29 3.97 1s4eE1 GLU 202 HB2 -0.05 0.12 0.25 -0.04 2.09 2.37 1s4eE1 GLU 202 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 1s4eE1 GLU 202 HG2 -0.03 0.07 0.07 -0.04 2.34 2.41 1s4eE1 GLU 202 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1s4eE1 ARG 203 H -0.18 0.60 -0.09 -0.55 8.46 8.23 1s4eE1 ARG 203 HA -0.30 0.03 0.36 -0.75 4.34 3.68 1s4eE1 ARG 203 HB2 -0.28 0.04 0.20 -0.04 1.90 1.82 1s4eE1 ARG 203 HB3 -0.11 -0.07 0.01 -0.04 1.80 1.59 1s4eE1 ARG 203 HG2 -0.27 0.23 0.09 -0.04 1.67 1.67 1s4eE1 ARG 203 HG3 -0.39 -0.04 0.02 -0.04 1.67 1.22 1s4eE1 ARG 203 HD2 -2.10 -0.06 0.05 -0.04 3.22 1.07 1s4eE1 ARG 203 HD3 -0.99 -0.09 0.00 -0.04 3.22 2.10 1s4eE1 LYS 204 H -0.50 0.60 -0.02 -0.55 8.42 7.95 1s4eE1 LYS 204 HA -0.49 -0.06 0.41 -0.75 4.32 3.43 1s4eE1 LYS 204 HB2 -0.89 0.04 0.12 -0.04 1.87 1.09 1s4eE1 LYS 204 HB3 -0.29 0.13 0.11 -0.04 1.79 1.70 1s4eE1 LYS 204 HG2 -0.15 0.05 -0.09 -0.04 1.46 1.22 1s4eE1 LYS 204 HG3 -0.46 -0.08 0.04 -0.04 1.46 0.92 1s4eE1 LYS 204 HD2 -0.18 -0.15 -0.01 -0.04 1.69 1.30 1s4eE1 LYS 204 HD3 -0.14 0.04 -0.03 -0.04 1.68 1.51 1s4eE1 LYS 204 HE2 0.04 -0.04 -0.00 -0.04 2.99 2.95 1s4eE1 LYS 204 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 1s4eE1 ARG 205 H -0.10 0.62 -0.20 -0.55 8.46 8.22 1s4eE1 ARG 205 HA 0.00 0.01 0.38 -0.75 4.34 3.98 1s4eE1 ARG 205 HB2 -0.02 0.05 0.13 -0.04 1.90 2.01 1s4eE1 ARG 205 HB3 -0.01 0.11 0.18 -0.04 1.80 2.03 1s4eE1 ARG 205 HG2 0.04 -0.05 -0.18 -0.04 1.67 1.44 1s4eE1 ARG 205 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1s4eE1 ARG 205 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 1s4eE1 ARG 205 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1s4eE1 ILE 206 H -0.00 0.60 -0.06 -0.55 8.25 8.24 1s4eE1 ILE 206 HA 0.06 -0.01 0.41 -0.75 4.18 3.89 1s4eE1 ILE 206 HB 0.05 0.19 0.19 -0.04 1.89 2.27 1s4eE1 ILE 206 HG12 -0.24 -0.09 0.02 -0.04 1.49 1.14 1s4eE1 ILE 206 HG13 -0.03 -0.00 0.08 -0.04 1.21 1.22 1s4eE1 ILE 206 HG23 -0.26 -0.02 -0.08 -0.04 0.93 0.53 1s4eE1 ILE 206 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 1s4eE1 ALA 207 H 0.14 0.51 -0.20 -0.55 8.40 8.30 1s4eE1 ALA 207 HA 0.44 0.03 0.46 -0.75 4.34 4.51 1s4eE1 ALA 207 HB3 0.30 0.02 0.03 -0.04 1.41 1.73 1s4eE1 GLU 208 H 0.14 0.54 -0.09 -0.55 8.60 8.65 1s4eE1 GLU 208 HA 0.14 0.04 0.47 -0.75 4.29 4.18 1s4eE1 GLU 208 HB2 0.08 0.11 0.17 -0.04 2.09 2.40 1s4eE1 GLU 208 HB3 0.08 -0.03 0.02 -0.04 1.99 2.02 1s4eE1 GLU 208 HG2 0.09 0.00 0.07 -0.04 2.34 2.46 1s4eE1 GLU 208 HG3 0.09 0.16 0.14 -0.04 2.34 2.68 1s4eE1 GLU 209 H 0.13 0.57 -0.10 -0.55 8.60 8.66 1s4eE1 GLU 209 HA 0.07 0.03 0.47 -0.75 4.29 4.10 1s4eE1 GLU 209 HB2 0.18 0.15 0.21 -0.04 2.09 2.58 1s4eE1 GLU 209 HB3 0.20 -0.01 -0.04 -0.04 1.99 2.09 1s4eE1 GLU 209 HG2 0.07 -0.03 0.05 -0.04 2.34 2.38 1s4eE1 GLU 209 HG3 0.07 -0.00 0.05 -0.04 2.34 2.42 1s4eE1 SER 210 H 0.20 0.39 -0.40 -0.55 8.46 8.09 1s4eE1 SER 210 HA -0.01 0.01 0.46 -0.75 4.49 4.20 1s4eE1 SER 210 HB2 0.24 0.15 0.24 -0.04 3.95 4.53 1s4eE1 SER 210 HB3 -0.38 -0.08 -0.01 -0.04 3.93 3.42 1s4eE1 LEU 211 H 0.10 0.55 -0.04 -0.55 8.37 8.43 1s4eE1 LEU 211 HA -0.06 -0.04 0.46 -0.75 4.35 3.94 1s4eE1 LEU 211 HB2 0.12 0.11 0.12 -0.04 1.64 1.95 1s4eE1 LEU 211 HB3 0.09 0.22 -0.02 -0.04 1.64 1.90 1s4eE1 LEU 211 HG 0.34 0.05 -0.04 -0.04 1.64 1.95 1s4eE1 LEU 211 HD13 0.18 -0.00 -0.15 -0.04 0.93 0.92 1s4eE1 LEU 211 HD23 0.18 -0.07 -0.41 -0.04 0.89 0.55 1s4eE1 ARG 212 H 0.03 0.36 -0.44 -0.55 8.46 7.86 1s4eE1 ARG 212 HA 0.02 0.06 0.52 -0.75 4.34 4.19 1s4eE1 ARG 212 HB2 0.03 0.11 0.17 -0.04 1.90 2.16 1s4eE1 ARG 212 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1s4eE1 ARG 212 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.64 1s4eE1 ARG 212 HG3 0.05 0.15 0.01 -0.04 1.67 1.84 1s4eE1 ARG 212 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1s4eE1 ARG 212 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 1s4eE1 ILE 213 H -0.02 0.39 -0.09 -0.55 8.25 7.98 1s4eE1 ILE 213 HA -0.04 0.02 0.51 -0.75 4.18 3.92 1s4eE1 ILE 213 HB -0.08 0.13 0.23 -0.04 1.89 2.13 1s4eE1 ILE 213 HG12 -0.08 -0.04 0.06 -0.04 1.49 1.38 1s4eE1 ILE 213 HG13 -0.05 0.03 0.09 -0.04 1.21 1.23 1s4eE1 ILE 213 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.61 1s4eE1 ILE 213 HD13 -0.17 -0.03 -0.04 -0.04 0.88 0.60 1s4eE1 LEU 214 H -0.08 0.47 -0.11 -0.55 8.37 8.10 1s4eE1 LEU 214 HA -0.05 0.06 0.37 -0.75 4.35 3.97 1s4eE1 LEU 214 HB2 -0.10 0.01 0.03 -0.04 1.64 1.54 1s4eE1 LEU 214 HB3 -0.07 -0.10 -0.02 -0.04 1.64 1.41 1s4eE1 LEU 214 HG -0.20 0.28 0.03 -0.04 1.64 1.71 1s4eE1 LEU 214 HD13 -0.33 -0.05 -0.16 -0.04 0.93 0.35 1s4eE1 LEU 214 HD23 -0.09 -0.00 -0.13 -0.04 0.89 0.63 1s4eE1 GLY 215 H -0.02 0.18 -0.74 -0.55 8.43 7.31 1s4eE1 GLY 215 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1s4eE1 GLY 215 HA3 -0.01 0.01 0.48 -0.51 4.01 3.98 1s4eE1 LYS 216 H 0.01 0.60 0.06 -0.55 8.42 8.53 1s4eE1 LYS 216 HA 0.02 0.14 0.80 -0.75 4.32 4.53 1s4eE1 LYS 216 HB2 0.01 -0.00 -0.07 -0.04 1.87 1.77 1s4eE1 LYS 216 HB3 0.04 -0.13 0.04 -0.04 1.79 1.71 1s4eE1 LYS 216 HG2 0.01 0.12 -0.15 -0.04 1.46 1.40 1s4eE1 LYS 216 HG3 -0.01 0.13 -0.42 -0.04 1.46 1.12 1s4eE1 LYS 216 HD2 0.02 -0.07 -0.16 -0.04 1.69 1.44 1s4eE1 LYS 216 HD3 0.03 -0.05 -0.09 -0.04 1.68 1.52 1s4eE1 LYS 216 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 1s4eE1 LYS 216 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.80 1s4eE1 GLU 217 H 0.04 0.12 0.15 -0.55 8.60 8.36 1s4eE1 GLU 217 HA 0.08 0.21 0.58 -0.75 4.29 4.40 1s4eE1 SER 218 H 0.09 0.12 -0.06 -0.55 8.46 8.07 1s4eE1 SER 218 HA 0.17 0.26 0.66 -0.75 4.49 4.83 1s4eE1 SER 218 HB2 0.12 0.20 -0.06 -0.04 3.95 4.16 1s4eE1 SER 218 HB3 0.04 -0.09 -0.17 -0.04 3.93 3.67 1s4eE1 SER 219 H 0.05 0.58 0.17 -0.55 8.46 8.71 1s4eE1 SER 219 HA 0.30 0.09 0.51 -0.75 4.49 4.63 1s4eE1 SER 219 HB2 -0.17 0.02 0.01 -0.04 3.95 3.77 1s4eE1 SER 219 HB3 -0.20 0.02 0.08 -0.04 3.93 3.79 1s4eE1 LYS 220 H -0.03 0.13 -0.36 -0.55 8.42 7.60 1s4eE1 LYS 220 HA -0.05 0.06 0.47 -0.75 4.32 4.04 1s4eE1 LYS 220 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 1s4eE1 LYS 220 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 1s4eE1 GLU 221 H 0.05 0.25 -0.34 -0.55 8.60 8.01 1s4eE1 GLU 221 HA 0.04 0.09 0.14 -0.75 4.29 3.82 1s4eE1 GLU 221 HB2 0.04 0.05 0.02 -0.04 2.09 2.17 1s4eE1 GLU 221 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1s4eE1 GLU 221 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 1s4eE1 GLU 221 HG3 0.03 0.01 0.04 -0.04 2.34 2.39 1s4eE1 VAL 222 H 0.09 0.23 -0.39 -0.55 8.24 7.63 1s4eE1 VAL 222 HA 0.05 0.01 0.17 -0.75 4.13 3.61 1s4eE1 VAL 222 HB 0.22 0.10 0.06 -0.04 2.12 2.47 1s4eE1 VAL 222 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.84 1s4eE1 VAL 222 HG23 0.13 0.00 -0.05 -0.04 0.95 0.99 1s4eE1 THR 223 H 0.03 0.03 0.17 -0.55 8.28 7.96 1s4eE1 THR 223 HA 0.04 0.28 0.71 -0.75 4.39 4.67 1s4eE1 THR 223 HB 0.02 -0.23 0.07 -0.04 4.32 4.14 1s4eE1 THR 223 HG23 0.03 -0.00 0.09 -0.04 1.22 1.29 1s4eE1 GLU 224 H 0.03 0.19 0.17 -0.55 8.60 8.44 1s4eE1 GLU 224 HA 0.04 0.15 0.55 -0.75 4.29 4.28 1s4eE1 GLU 224 HB2 0.03 0.02 0.15 -0.04 2.09 2.24 1s4eE1 GLU 224 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 1s4eE1 LYS 225 H 0.02 0.08 -0.02 -0.55 8.42 7.95 1s4eE1 LYS 225 HA 0.01 0.12 0.35 -0.75 4.32 4.04 1s4eE1 ASP 226 H 0.01 -0.04 -0.44 -0.55 8.40 7.39 1s4eE1 ASP 226 HA -0.02 0.14 0.38 -0.75 4.63 4.38 1s4eE1 ASP 226 HB2 0.01 0.04 0.11 -0.04 2.71 2.82 1s4eE1 ASP 226 HB3 -0.04 0.08 -0.05 -0.04 2.70 2.65 1s4eE1 LEU 227 H 0.02 0.44 -0.05 -0.55 8.37 8.23 1s4eE1 LEU 227 HA 0.01 0.01 0.34 -0.75 4.35 3.95 1s4eE1 LEU 227 HB2 0.05 0.07 0.15 -0.04 1.64 1.86 1s4eE1 LEU 227 HB3 0.07 -0.01 0.01 -0.04 1.64 1.67 1s4eE1 LEU 227 HG 0.10 0.12 0.00 -0.04 1.64 1.82 1s4eE1 LEU 227 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1s4eE1 LEU 227 HD23 0.23 0.00 -0.11 -0.04 0.89 0.98 1s4eE1 GLY 228 H 0.01 0.33 -0.55 -0.55 8.43 7.67 1s4eE1 GLY 228 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 1s4eE1 GLY 228 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 1s4eE1 LYS 229 H -0.02 0.47 -0.29 -0.55 8.42 8.03 1s4eE1 LYS 229 HA -0.02 0.06 0.70 -0.75 4.32 4.30 1s4eE1 LEU 230 H -0.02 0.31 -0.29 -0.55 8.37 7.82 1s4eE1 LEU 230 HA -0.07 0.10 0.68 -0.75 4.35 4.31 1s4eE1 LEU 230 HB2 0.01 0.13 0.06 -0.04 1.64 1.80 1s4eE1 LEU 230 HB3 0.03 -0.08 -0.08 -0.04 1.64 1.47 1s4eE1 LEU 230 HG -0.09 0.06 -0.08 -0.04 1.64 1.49 1s4eE1 LEU 230 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.62 1s4eE1 LEU 230 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.73 1s4eE1 PRO 231 HA -0.02 0.17 0.45 -0.51 4.44 4.54 1s4eE1 PRO 231 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.21 1s4eE1 PRO 231 HB3 -0.07 0.08 0.12 -0.04 2.02 2.11 1s4eE1 PRO 231 HG2 -0.27 -0.15 0.03 -0.04 2.03 1.60 1s4eE1 PRO 231 HG3 -0.33 0.08 0.07 -0.04 2.03 1.81 1s4eE1 PRO 231 HD2 -0.18 0.05 0.20 -0.04 3.68 3.71 1s4eE1 PRO 231 HD3 -0.15 0.25 0.21 -0.04 3.65 3.92 1s4eE1 PRO 232 HA 0.01 0.13 0.24 -0.51 4.44 4.31 1s4eE1 PRO 232 HB2 -0.02 -0.05 0.18 -0.04 2.28 2.35 1s4eE1 PRO 232 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1s4eE1 PRO 232 HG2 -0.01 0.05 0.11 -0.04 2.03 2.15 1s4eE1 PRO 232 HG3 -0.00 0.09 0.13 -0.04 2.03 2.21 1s4eE1 PRO 232 HD2 0.01 0.08 0.18 -0.04 3.68 3.90 1s4eE1 PRO 232 HD3 -0.01 0.19 0.25 -0.04 3.65 4.04 1s4eE1 LEU 233 H 0.00 0.15 0.02 -0.55 8.37 8.00 1s4eE1 LEU 233 HA -0.24 0.09 0.33 -0.75 4.35 3.77 1s4eE1 LEU 233 HB2 -0.16 0.01 0.11 -0.04 1.64 1.56 1s4eE1 LEU 233 HB3 -0.14 -0.01 0.04 -0.04 1.64 1.49 1s4eE1 LEU 233 HG -0.95 -0.01 -0.09 -0.04 1.64 0.55 1s4eE1 LEU 233 HD13 -0.51 0.02 0.04 -0.04 0.93 0.43 1s4eE1 LEU 233 HD23 -0.22 0.01 -0.04 -0.04 0.89 0.60 1s4eE1 HIS 234 H 0.23 0.10 -0.17 -0.55 8.41 8.02 1s4eE1 HIS 234 HA 0.08 0.05 0.52 -0.75 4.63 4.52 1s4eE1 HIS 234 HB2 0.00 0.18 0.05 -0.04 3.26 3.46 1s4eE1 HIS 234 HB3 0.05 0.01 0.02 -0.04 3.20 3.23 1s4eE1 HIS 234 HD2 0.06 0.14 0.06 -0.04 6.97 7.19 1s4eE1 HIS 234 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 1s4eE1 ARG 235 H 0.09 0.45 -0.39 -0.55 8.46 8.06 1s4eE1 ARG 235 HA 0.15 0.00 0.36 -0.75 4.34 4.10 1s4eE1 ARG 235 HB2 0.05 0.20 -0.14 -0.04 1.90 1.97 1s4eE1 ARG 235 HB3 0.05 0.03 0.02 -0.04 1.80 1.85 1s4eE1 ARG 235 HG2 0.09 -0.20 0.01 -0.04 1.67 1.54 1s4eE1 ARG 235 HG3 0.05 0.47 0.07 -0.04 1.67 2.22 1s4eE1 ARG 235 HD2 0.05 -0.05 -0.12 -0.04 3.22 3.05 1s4eE1 ARG 235 HD3 0.05 -0.10 -0.13 -0.04 3.22 3.00 1s4eE1 LYS 236 H -0.00 0.49 0.03 -0.55 8.42 8.38 1s4eE1 LYS 236 HA 0.09 0.00 0.43 -0.75 4.32 4.09 1s4eE1 LYS 236 HB2 -0.07 0.02 0.14 -0.04 1.87 1.92 1s4eE1 LYS 236 HB3 -0.23 0.10 0.15 -0.04 1.79 1.77 1s4eE1 LYS 236 HG2 0.09 -0.06 0.01 -0.04 1.46 1.46 1s4eE1 LYS 236 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1s4eE1 LYS 236 HD2 -0.22 -0.08 0.04 -0.04 1.69 1.39 1s4eE1 LYS 236 HD3 -0.00 0.28 0.04 -0.04 1.68 1.96 1s4eE1 PHE 237 H 0.08 0.44 -0.27 -0.55 8.34 8.04 1s4eE1 PHE 237 HA 0.12 0.05 0.21 -0.75 4.62 4.25 1s4eE1 PHE 237 HB2 0.02 0.11 0.14 -0.04 3.15 3.38 1s4eE1 PHE 237 HB3 0.00 -0.07 -0.03 -0.04 3.06 2.92 1s4eE1 PHE 237 HD2 -0.19 -0.04 -0.09 -0.04 7.28 6.92 1s4eE1 PHE 237 HE2 -0.20 0.04 -0.06 -0.04 7.38 7.13 1s4eE1 PHE 237 HZ -0.16 -0.03 -0.02 -0.04 7.32 7.07 1s4eE1 PHE 238 H 0.40 0.52 -0.11 -0.55 8.34 8.59 1s4eE1 PHE 238 HA 0.23 0.01 0.39 -0.75 4.62 4.49 1s4eE1 PHE 238 HB2 0.17 0.19 0.14 -0.04 3.15 3.60 1s4eE1 PHE 238 HB3 0.12 0.03 0.03 -0.04 3.06 3.20 1s4eE1 PHE 238 HD2 0.11 0.01 -0.07 -0.04 7.28 7.30 1s4eE1 PHE 238 HE2 0.05 0.05 -0.01 -0.04 7.38 7.43 1s4eE1 PHE 238 HZ 0.03 -0.05 -0.12 -0.04 7.32 7.14 1s4eE1 SER 239 H 0.28 0.66 -0.10 -0.55 8.46 8.75 1s4eE1 SER 239 HA 0.17 -0.02 0.44 -0.75 4.49 4.33 1s4eE1 SER 239 HB2 0.17 0.17 0.10 -0.04 3.95 4.34 1s4eE1 SER 239 HB3 0.12 -0.10 0.03 -0.04 3.93 3.93 1s4eE1 TYR 240 H 0.32 0.39 -0.43 -0.55 8.29 8.02 1s4eE1 TYR 240 HA 0.04 0.01 0.46 -0.75 4.56 4.31 1s4eE1 TYR 240 HB2 0.14 -0.02 0.02 -0.04 3.06 3.16 1s4eE1 TYR 240 HB3 0.23 0.31 0.12 -0.04 2.98 3.60 1s4eE1 TYR 240 HD2 -0.25 0.02 -0.11 -0.04 7.15 6.76 1s4eE1 TYR 240 HE2 -0.30 0.06 0.00 -0.04 6.85 6.57 1s4eE1 ILE 241 H 0.05 0.40 -0.08 -0.55 8.25 8.07 1s4eE1 ILE 241 HA -0.48 0.02 0.40 -0.75 4.18 3.37 1s4eE1 ILE 241 HB -0.59 0.20 0.21 -0.04 1.89 1.66 1s4eE1 ILE 241 HG12 -0.22 0.21 0.17 -0.04 1.49 1.61 1s4eE1 ILE 241 HG13 0.07 0.14 0.17 -0.04 1.21 1.54 1s4eE1 ILE 241 HG23 -0.42 -0.04 -0.03 -0.04 0.93 0.41 1s4eE1 ILE 241 HD13 -0.27 -0.05 0.01 -0.04 0.88 0.54 1s4eE1 VAL 242 H -0.11 0.43 -0.31 -0.55 8.24 7.71 1s4eE1 VAL 242 HA -0.07 0.06 0.40 -0.75 4.13 3.77 1s4eE1 VAL 242 HB 0.06 0.08 0.14 -0.04 2.12 2.36 1s4eE1 VAL 242 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 1s4eE1 VAL 242 HG23 0.17 0.04 -0.00 -0.04 0.95 1.12 1s4eE1 ARG 243 H -0.10 0.49 -0.10 -0.55 8.46 8.21 1s4eE1 ARG 243 HA -0.04 0.02 0.55 -0.75 4.34 4.12 1s4eE1 ARG 243 HB2 -0.12 0.13 0.19 -0.04 1.90 2.07 1s4eE1 ARG 243 HB3 -0.05 -0.08 0.02 -0.04 1.80 1.65 1s4eE1 ARG 243 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 1s4eE1 ARG 243 HG3 0.01 0.17 0.09 -0.04 1.67 1.90 1s4eE1 ARG 243 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 1s4eE1 ARG 243 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 1s4eE1 GLU 244 H -0.45 0.71 -0.10 -0.55 8.60 8.22 1s4eE1 GLU 244 HA -0.20 -0.03 0.49 -0.75 4.29 3.80 1s4eE1 GLU 244 HB2 -0.54 0.18 0.18 -0.04 2.09 1.86 1s4eE1 GLU 244 HB3 -0.22 -0.09 -0.10 -0.04 1.99 1.54 1s4eE1 GLU 244 HG2 -0.78 0.02 0.05 -0.04 2.34 1.59 1s4eE1 GLU 244 HG3 -0.44 0.25 0.03 -0.04 2.34 2.13 1s4eE1 ASN 245 H -0.14 0.64 -0.13 -0.55 8.53 8.36 1s4eE1 ASN 245 HA 0.12 -0.10 0.31 -0.75 4.76 4.33 1s4eE1 ASN 245 HB2 -0.01 0.26 0.18 -0.04 2.88 3.27 1s4eE1 ASN 245 HB3 0.18 -0.02 0.04 -0.04 2.79 2.94 1s4eE1 ASN 245 HD21 -0.19 -0.15 -0.15 -0.04 7.03 6.50 1s4eE1 ASN 245 HD22 -0.09 0.28 -0.26 -0.04 7.74 7.63 1s4eE1 ALA 246 H -0.00 0.39 -0.39 -0.55 8.40 7.85 1s4eE1 ALA 246 HA 0.03 0.01 0.46 -0.75 4.34 4.09 1s4eE1 ALA 246 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1s4eE1 ARG 247 H -0.02 0.54 -0.02 -0.55 8.46 8.41 1s4eE1 ARG 247 HA 0.00 0.01 0.38 -0.75 4.34 3.97 1s4eE1 ARG 247 HB2 -0.03 0.10 0.26 -0.04 1.90 2.19 1s4eE1 ARG 247 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 1s4eE1 ARG 247 HG2 0.01 -0.04 0.06 -0.04 1.67 1.66 1s4eE1 ARG 247 HG3 -0.01 0.13 0.06 -0.04 1.67 1.81 1s4eE1 ARG 247 HD2 0.00 -0.08 0.04 -0.04 3.22 3.14 1s4eE1 ARG 247 HD3 0.04 0.13 0.05 -0.04 3.22 3.39 1s4eE1 VAL 248 H 0.03 0.65 -0.14 -0.55 8.24 8.23 1s4eE1 VAL 248 HA 0.06 -0.02 0.34 -0.75 4.13 3.76 1s4eE1 VAL 248 HB 0.14 0.21 0.06 -0.04 2.12 2.48 1s4eE1 VAL 248 HG13 0.25 -0.03 -0.26 -0.04 0.97 0.88 1s4eE1 VAL 248 HG23 0.06 0.06 -0.19 -0.04 0.95 0.83 1s4eE1 LEU 249 H -0.01 0.48 -0.16 -0.55 8.37 8.13 1s4eE1 LEU 249 HA -0.17 0.00 0.36 -0.75 4.35 3.79 1s4eE1 LEU 249 HB2 -0.07 0.15 0.15 -0.04 1.64 1.83 1s4eE1 LEU 249 HB3 -0.14 -0.04 0.05 -0.04 1.64 1.47 1s4eE1 LEU 249 HG -0.28 0.17 0.10 -0.04 1.64 1.59 1s4eE1 LEU 249 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.80 1s4eE1 LEU 249 HD23 -0.51 -0.03 -0.03 -0.04 0.89 0.29 1s4eE1 GLU 250 H -0.03 0.45 -0.31 -0.55 8.60 8.16 1s4eE1 GLU 250 HA -0.05 0.03 0.61 -0.75 4.29 4.12 1s4eE1 GLU 250 HB2 -0.01 0.15 0.12 -0.04 2.09 2.31 1s4eE1 GLU 250 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 1s4eE1 VAL 251 H -0.01 0.58 -0.05 -0.55 8.24 8.22 1s4eE1 VAL 251 HA -0.00 0.01 0.53 -0.75 4.13 3.90 1s4eE1 VAL 251 HB 0.04 0.10 0.12 -0.04 2.12 2.33 1s4eE1 VAL 251 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 1s4eE1 VAL 251 HG23 0.03 0.06 -0.05 -0.04 0.95 0.96 1s4eE1 ARG 252 H -0.06 0.60 -0.16 -0.55 8.46 8.28 1s4eE1 ARG 252 HA -0.10 0.04 0.32 -0.75 4.34 3.84 1s4eE1 ARG 252 HB2 -0.35 0.02 0.06 -0.04 1.90 1.59 1s4eE1 ARG 252 HB3 -0.27 0.25 0.15 -0.04 1.80 1.89 1s4eE1 ARG 252 HG2 -0.34 0.00 -0.20 -0.04 1.67 1.09 1s4eE1 ARG 252 HG3 -0.39 -0.01 -0.05 -0.04 1.67 1.18 1s4eE1 ARG 252 HD2 -2.21 -0.02 -0.07 -0.04 3.22 0.88 1s4eE1 ARG 252 HD3 -1.13 -0.01 -0.03 -0.04 3.22 2.00 1s4eE1 ASP 253 H -0.11 0.41 -0.20 -0.55 8.40 7.95 1s4eE1 ASP 253 HA -0.09 0.03 0.36 -0.75 4.63 4.18 1s4eE1 ASP 253 HB2 -0.06 0.10 0.14 -0.04 2.71 2.85 1s4eE1 ASP 253 HB3 -0.06 -0.05 -0.01 -0.04 2.70 2.54 1s4eE1 ALA 254 H -0.05 0.41 -0.42 -0.55 8.40 7.79 1s4eE1 ALA 254 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 1s4eE1 ALA 254 HB3 -0.04 0.03 0.09 -0.04 1.41 1.46 1s4eE1 LEU 255 H -0.05 0.71 -0.08 -0.55 8.37 8.41 1s4eE1 LEU 255 HA -0.08 -0.03 0.31 -0.75 4.35 3.80 1s4eE1 LEU 255 HB2 -0.01 0.21 0.08 -0.04 1.64 1.88 1s4eE1 LEU 255 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.52 1s4eE1 LEU 255 HG 0.03 -0.07 -0.06 -0.04 1.64 1.50 1s4eE1 LEU 255 HD13 0.15 0.03 -0.14 -0.04 0.93 0.93 1s4eE1 LEU 255 HD23 -0.20 -0.00 0.01 -0.04 0.89 0.65 1s4eE1 LYS 256 H -0.06 0.37 -0.34 -0.55 8.42 7.83 1s4eE1 LYS 256 HA -0.03 0.11 0.55 -0.75 4.32 4.19 1s4eE1 LYS 256 HB2 -0.06 0.13 0.13 -0.04 1.87 2.02 1s4eE1 LYS 256 HB3 -0.05 -0.06 -0.00 -0.04 1.79 1.64 1s4eE1 LYS 256 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 1s4eE1 LYS 256 HG3 -0.04 -0.00 -0.00 -0.04 1.46 1.37 1s4eE1 LYS 256 HD2 -0.12 -0.03 -0.06 -0.04 1.69 1.45 1s4eE1 LYS 256 HD3 -0.10 0.01 -0.07 -0.04 1.68 1.48 1s4eE1 GLU 257 H -0.05 0.31 -0.19 -0.55 8.60 8.12 1s4eE1 GLU 257 HA -0.04 0.09 0.55 -0.75 4.29 4.14 1s4eE1 GLU 257 HB2 -0.05 0.08 0.18 -0.04 2.09 2.26 1s4eE1 GLU 257 HB3 -0.04 -0.09 0.11 -0.04 1.99 1.93 1s4eE1 GLY 258 H -0.07 0.27 -0.71 -0.55 8.43 7.37 1s4eE1 GLY 258 HA2 -0.11 0.09 0.24 -0.51 4.01 3.72 1s4eE1 GLY 258 HA3 -0.07 0.05 0.44 -0.51 4.01 3.92 1s4eE1 ASP 259 H -0.08 0.32 -0.33 -0.55 8.40 7.77 1s4eE1 ASP 259 HA -0.09 0.05 0.64 -0.75 4.63 4.48 1s4eE1 ASP 259 HB2 -0.05 0.11 0.06 -0.04 2.71 2.78 1s4eE1 ASP 259 HB3 -0.06 0.00 0.21 -0.04 2.70 2.82 1s4eE1 ILE 260 H -0.20 0.35 0.17 -0.55 8.25 8.02 1s4eE1 ILE 260 HA -0.18 0.13 0.51 -0.75 4.18 3.89 1s4eE1 ILE 260 HB -0.33 0.11 0.04 -0.04 1.89 1.67 1s4eE1 ILE 260 HG12 -0.36 0.01 -0.07 -0.04 1.49 1.02 1s4eE1 ILE 260 HG13 -0.27 -0.07 -0.03 -0.04 1.21 0.80 1s4eE1 ILE 260 HG23 -0.79 0.01 -0.07 -0.04 0.93 0.04 1s4eE1 ILE 260 HD13 -0.28 0.02 -0.03 -0.04 0.88 0.55 1s4eE1 GLU 261 H -0.17 0.12 -0.02 -0.55 8.60 7.97 1s4eE1 GLU 261 HA -0.00 0.15 0.46 -0.75 4.29 4.14 1s4eE1 LYS 262 H -0.05 0.10 -0.36 -0.55 8.42 7.56 1s4eE1 LYS 262 HA 0.00 0.10 0.48 -0.75 4.32 4.15 1s4eE1 LYS 262 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 1s4eE1 LYS 262 HB3 -0.03 0.11 0.02 -0.04 1.79 1.85 1s4eE1 VAL 263 H -0.04 0.27 -0.24 -0.55 8.24 7.68 1s4eE1 VAL 263 HA 0.01 0.04 0.40 -0.75 4.13 3.83 1s4eE1 VAL 263 HB -0.04 0.08 0.12 -0.04 2.12 2.24 1s4eE1 VAL 263 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 1s4eE1 VAL 263 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 1s4eE1 GLY 264 H 0.02 0.51 -0.22 -0.55 8.43 8.19 1s4eE1 GLY 264 HA2 0.09 -0.03 0.25 -0.51 4.01 3.81 1s4eE1 GLY 264 HA3 0.11 0.26 0.02 -0.51 4.01 3.89 1s4eE1 LYS 265 H 0.05 0.38 -0.15 -0.55 8.42 8.15 1s4eE1 LYS 265 HA 0.08 0.03 0.48 -0.75 4.32 4.15 1s4eE1 LYS 265 HB2 0.04 0.08 0.18 -0.04 1.87 2.12 1s4eE1 LYS 265 HB3 0.05 -0.06 0.04 -0.04 1.79 1.78 1s4eE1 LYS 265 HG2 0.05 -0.05 0.08 -0.04 1.46 1.50 1s4eE1 LYS 265 HG3 0.06 0.13 0.14 -0.04 1.46 1.75 1s4eE1 LYS 265 HD2 0.03 0.02 -0.01 -0.04 1.69 1.70 1s4eE1 LYS 265 HD3 0.03 -0.06 0.01 -0.04 1.68 1.63 1s4eE1 ILE 266 H 0.04 0.43 -0.39 -0.55 8.25 7.78 1s4eE1 ILE 266 HA 0.05 0.02 0.48 -0.75 4.18 3.97 1s4eE1 ILE 266 HB 0.03 0.14 0.10 -0.04 1.89 2.12 1s4eE1 ILE 266 HG12 0.02 -0.07 0.00 -0.04 1.49 1.41 1s4eE1 ILE 266 HG13 0.02 0.08 0.01 -0.04 1.21 1.29 1s4eE1 ILE 266 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.83 1s4eE1 ILE 266 HD13 0.00 -0.01 -0.17 -0.04 0.88 0.66 1s4eE1 LEU 267 H 0.07 0.42 -0.28 -0.55 8.37 8.03 1s4eE1 LEU 267 HA 0.06 -0.02 0.45 -0.75 4.35 4.08 1s4eE1 LEU 267 HB2 0.08 0.10 0.06 -0.04 1.64 1.83 1s4eE1 LEU 267 HB3 0.07 -0.04 -0.13 -0.04 1.64 1.49 1s4eE1 LEU 267 HG 0.08 0.30 -0.02 -0.04 1.64 1.96 1s4eE1 LEU 267 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.83 1s4eE1 LEU 267 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.82 1s4eE1 THR 268 H 0.09 0.53 -0.01 -0.55 8.28 8.34 1s4eE1 THR 268 HA 0.08 0.22 0.57 -0.75 4.39 4.51 1s4eE1 THR 268 HB 0.14 0.09 0.20 -0.04 4.32 4.72 1s4eE1 THR 268 HG23 0.32 -0.01 -0.04 -0.04 1.22 1.45 1s4eE1 THR 269 H 0.13 0.54 -0.10 -0.55 8.28 8.30 1s4eE1 THR 269 HA 0.24 0.00 0.41 -0.75 4.39 4.29 1s4eE1 THR 269 HB 0.09 0.14 0.14 -0.04 4.32 4.65 1s4eE1 THR 269 HG23 0.10 -0.03 -0.04 -0.04 1.22 1.20 1s4eE1 ALA 270 H 0.10 0.44 -0.35 -0.55 8.40 8.04 1s4eE1 ALA 270 HA 0.11 -0.04 0.41 -0.75 4.34 4.07 1s4eE1 ALA 270 HB3 0.07 0.04 0.15 -0.04 1.41 1.63 1s4eE1 HIS 271 H 0.06 0.62 -0.02 -0.55 8.41 8.52 1s4eE1 HIS 271 HA -0.14 -0.04 0.55 -0.75 4.63 4.25 1s4eE1 HIS 271 HB2 -0.24 0.06 0.37 -0.04 3.26 3.42 1s4eE1 HIS 271 HB3 -0.61 0.19 0.25 -0.04 3.20 3.00 1s4eE1 HIS 271 HD2 -2.53 0.08 -0.13 -0.04 6.97 4.35 1s4eE1 HIS 271 HE1 -0.20 -0.08 -0.05 -0.04 7.75 7.38 1s4eE1 TRP 272 H 0.07 0.54 -0.16 -0.55 7.97 7.87 1s4eE1 TRP 272 HA -0.11 -0.01 0.48 -0.75 4.62 4.22 1s4eE1 TRP 272 HB2 0.05 0.15 0.10 -0.04 3.23 3.48 1s4eE1 TRP 272 HB3 0.03 -0.04 0.11 -0.04 3.23 3.28 1s4eE1 TRP 272 HD1 0.08 0.12 -0.04 -0.04 7.22 7.33 1s4eE1 TRP 272 HE1 0.07 0.03 -0.04 -0.04 10.20 10.22 1s4eE1 TRP 272 HE3 0.01 -0.07 0.02 -0.04 7.59 7.51 1s4eE1 TRP 272 HZ2 0.06 0.05 -0.04 -0.04 7.44 7.46 1s4eE1 TRP 272 HZ3 0.08 -0.03 -0.05 -0.04 7.13 7.09 1s4eE1 TRP 272 HH2 0.11 0.02 -0.02 -0.04 7.19 7.25 1s4eE1 ASP 273 H 0.14 0.37 -0.25 -0.55 8.40 8.11 1s4eE1 ASP 273 HA 0.17 0.09 0.70 -0.75 4.63 4.84 1s4eE1 ASP 273 HB2 0.18 0.14 0.12 -0.04 2.71 3.11 1s4eE1 ASP 273 HB3 0.36 0.01 0.12 -0.04 2.70 3.16 1s4eE1 LEU 274 H 0.06 0.57 0.06 -0.55 8.37 8.51 1s4eE1 LEU 274 HA -0.49 -0.00 0.45 -0.75 4.35 3.56 1s4eE1 LEU 274 HB2 -0.18 0.24 0.27 -0.04 1.64 1.92 1s4eE1 LEU 274 HB3 -0.25 -0.09 -0.06 -0.04 1.64 1.21 1s4eE1 LEU 274 HG -0.03 0.01 0.05 -0.04 1.64 1.63 1s4eE1 LEU 274 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.84 1s4eE1 LEU 274 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 1s4eE1 ALA 275 H -0.23 0.50 -0.22 -0.55 8.40 7.91 1s4eE1 ALA 275 HA -0.16 -0.18 0.36 -0.75 4.34 3.61 1s4eE1 ALA 275 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 1s4eE1 GLU 276 H 0.12 0.52 -0.11 -0.55 8.60 8.58 1s4eE1 GLU 276 HA 0.09 0.05 0.31 -0.75 4.29 3.99 1s4eE1 GLU 276 HB2 0.13 0.19 0.24 -0.04 2.09 2.61 1s4eE1 GLU 276 HB3 0.09 -0.02 -0.02 -0.04 1.99 1.99 1s4eE1 GLU 276 HG2 0.17 -0.05 0.04 -0.04 2.34 2.46 1s4eE1 GLU 276 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 1s4eE1 ASN 277 H 0.08 0.52 -0.00 -0.55 8.53 8.59 1s4eE1 ASN 277 HA 0.11 0.15 0.78 -0.75 4.76 5.05 1s4eE1 ASN 277 HB2 0.19 0.02 0.14 -0.04 2.88 3.19 1s4eE1 ASN 277 HB3 0.19 0.06 0.03 -0.04 2.79 3.04 1s4eE1 ASN 277 HD21 0.12 -0.02 0.01 -0.04 7.03 7.11 1s4eE1 ASN 277 HD22 0.17 -0.04 0.08 -0.04 7.74 7.92 1s4eE1 TYR 278 H -0.00 0.31 0.11 -0.55 8.29 8.16 1s4eE1 TYR 278 HA -0.12 0.07 0.32 -0.75 4.56 4.07 1s4eE1 TYR 278 HB2 -0.90 -0.08 0.13 -0.04 3.06 2.17 1s4eE1 TYR 278 HB3 -0.59 -0.03 0.04 -0.04 2.98 2.36 1s4eE1 TYR 278 HD2 -0.53 0.00 0.01 -0.04 7.15 6.60 1s4eE1 TYR 278 HE2 -0.30 0.06 0.03 -0.04 6.85 6.60 1s4eE1 ARG 279 H -0.02 0.15 -0.52 -0.55 8.46 7.52 1s4eE1 ARG 279 HA -0.04 0.16 0.28 -0.75 4.34 3.99 1s4eE1 ARG 279 HB2 0.11 0.10 -0.28 -0.04 1.90 1.79 1s4eE1 ARG 279 HB3 0.06 -0.09 0.20 -0.04 1.80 1.93 1s4eE1 ARG 279 HG2 0.06 -0.08 0.02 -0.04 1.67 1.62 1s4eE1 ARG 279 HG3 0.07 0.17 -0.18 -0.04 1.67 1.68 1s4eE1 ARG 279 HD2 0.14 0.09 -0.06 -0.04 3.22 3.34 1s4eE1 ARG 279 HD3 0.09 -0.10 -0.01 -0.04 3.22 3.17 1s4eE1 VAL 280 H -0.25 0.20 -0.10 -0.55 8.24 7.54 1s4eE1 VAL 280 HA -1.09 0.27 1.06 -0.75 4.13 3.62 1s4eE1 VAL 280 HB -0.53 0.01 0.21 -0.04 2.12 1.77 1s4eE1 VAL 280 HG13 -0.25 0.05 -0.17 -0.04 0.97 0.56 1s4eE1 VAL 280 HG23 -0.23 -0.02 -0.16 -0.04 0.95 0.50 1s4eE1 SER 281 H -0.25 0.11 -0.02 -0.55 8.46 7.75 1s4eE1 SER 281 HA -0.16 0.05 0.75 -0.75 4.49 4.37 1s4eE1 SER 281 HB2 -0.26 0.05 0.02 -0.04 3.95 3.72 1s4eE1 SER 281 HB3 -0.17 0.05 0.04 -0.04 3.93 3.81 1s4eE1 CYS 282 H 0.01 0.14 0.19 -0.55 8.50 8.29 1s4eE1 CYS 282 HA 0.04 0.28 0.51 -0.75 4.58 4.66 1s4eE1 CYS 282 HB2 0.04 0.02 0.12 -0.04 2.97 3.11 1s4eE1 CYS 282 HB3 0.02 0.18 -0.13 -0.04 2.97 3.00 1s4eE1 GLU 283 H 0.09 0.25 0.13 -0.55 8.60 8.53 1s4eE1 GLU 283 HA 0.19 0.10 0.25 -0.75 4.29 4.08 1s4eE1 GLU 283 HB2 0.16 0.04 0.15 -0.04 2.09 2.40 1s4eE1 GLU 283 HB3 0.17 0.02 0.06 -0.04 1.99 2.21 1s4eE1 GLU 283 HG2 0.36 -0.01 -0.01 -0.04 2.34 2.64 1s4eE1 GLU 283 HG3 0.22 0.02 0.06 -0.04 2.34 2.59 1s4eE1 GLU 284 H -0.01 0.01 -0.32 -0.55 8.60 7.74 1s4eE1 GLU 284 HA 0.08 0.19 0.15 -0.75 4.29 3.95 1s4eE1 GLU 284 HB2 -0.06 0.09 -0.06 -0.04 2.09 2.02 1s4eE1 GLU 284 HB3 -1.17 0.10 -0.02 -0.04 1.99 0.86 1s4eE1 GLU 284 HG2 -0.16 -0.16 -0.00 -0.04 2.34 1.98 1s4eE1 GLU 284 HG3 -0.41 0.09 -0.06 -0.04 2.34 1.92 1s4eE1 LEU 285 H 0.05 -0.02 -0.07 -0.55 8.37 7.78 1s4eE1 LEU 285 HA 0.10 0.15 0.56 -0.75 4.35 4.41 1s4eE1 LEU 285 HB2 0.07 -0.12 0.15 -0.04 1.64 1.70 1s4eE1 LEU 285 HB3 0.07 0.05 -0.04 -0.04 1.64 1.68 1s4eE1 LEU 285 HG -0.01 -0.11 -0.00 -0.04 1.64 1.47 1s4eE1 LEU 285 HD13 -0.00 0.03 0.03 -0.04 0.93 0.95 1s4eE1 LEU 285 HD23 0.00 0.05 -0.26 -0.04 0.89 0.65 1s4eE1 ASP 286 H 0.16 0.48 -0.20 -0.55 8.40 8.30 1s4eE1 ASP 286 HA 0.08 0.00 0.32 -0.75 4.63 4.27 1s4eE1 ASP 286 HB2 0.26 0.14 0.08 -0.04 2.71 3.15 1s4eE1 ASP 286 HB3 0.39 0.02 -0.07 -0.04 2.70 3.01 1s4eE1 PHE 287 H 0.39 0.46 -0.11 -0.55 8.34 8.53 1s4eE1 PHE 287 HA 0.18 0.01 0.40 -0.75 4.62 4.46 1s4eE1 PHE 287 HB2 0.35 0.01 0.11 -0.04 3.15 3.59 1s4eE1 PHE 287 HB3 0.41 0.11 0.11 -0.04 3.06 3.66 1s4eE1 PHE 287 HD2 0.29 -0.01 -0.16 -0.04 7.28 7.35 1s4eE1 PHE 287 HE2 0.12 0.08 0.03 -0.04 7.38 7.57 1s4eE1 PHE 287 HZ 0.07 0.06 0.05 -0.04 7.32 7.46 1s4eE1 PHE 288 H 0.40 0.33 -0.36 -0.55 8.34 8.14 1s4eE1 PHE 288 HA -0.04 0.07 0.21 -0.75 4.62 4.10 1s4eE1 PHE 288 HB2 -0.25 0.01 0.04 -0.04 3.15 2.91 1s4eE1 PHE 288 HB3 -0.13 0.10 0.09 -0.04 3.06 3.08 1s4eE1 PHE 288 HD2 -0.71 0.01 -0.20 -0.04 7.28 6.33 1s4eE1 PHE 288 HE2 -0.27 0.08 -0.34 -0.04 7.38 6.80 1s4eE1 PHE 288 HZ -0.07 -0.01 -0.25 -0.04 7.32 6.95 1s4eE1 VAL 289 H -0.06 0.35 -0.29 -0.55 8.24 7.69 1s4eE1 VAL 289 HA -0.40 -0.01 0.25 -0.75 4.13 3.22 1s4eE1 VAL 289 HB -0.26 0.05 0.05 -0.04 2.12 1.93 1s4eE1 VAL 289 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 1s4eE1 VAL 289 HG23 -0.75 0.02 -0.12 -0.04 0.95 0.06 1s4eE1 LYS 290 H 0.03 0.47 -0.03 -0.55 8.42 8.32 1s4eE1 LYS 290 HA 0.04 -0.02 0.43 -0.75 4.32 4.03 1s4eE1 LYS 290 HB2 -0.15 0.10 0.18 -0.04 1.87 1.96 1s4eE1 LYS 290 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1s4eE1 LYS 291 H -0.32 0.51 -0.14 -0.55 8.42 7.91 1s4eE1 LYS 291 HA -0.22 0.01 0.31 -0.75 4.32 3.67 1s4eE1 LYS 291 HB2 -0.36 0.15 0.09 -0.04 1.87 1.70 1s4eE1 LYS 291 HB3 -0.21 -0.03 -0.08 -0.04 1.79 1.43 1s4eE1 LYS 291 HG2 -0.05 0.07 0.02 -0.04 1.46 1.45 1s4eE1 LYS 291 HG3 -0.12 -0.03 0.00 -0.04 1.46 1.27 1s4eE1 ALA 292 H -0.46 0.35 -0.43 -0.55 8.40 7.32 1s4eE1 ALA 292 HA -0.33 0.02 0.37 -0.75 4.34 3.66 1s4eE1 ALA 292 HB3 -0.65 -0.00 0.06 -0.04 1.41 0.77 1s4eE1 GLU 294 HA -0.06 -0.10 0.31 -0.75 4.29 3.68 1s4eE1 GLU 294 HB2 -0.12 0.06 0.03 -0.04 2.09 2.03 1s4eE1 GLU 294 HB3 -0.08 -0.07 -0.00 -0.04 1.99 1.80 1s4eE1 GLU 294 HG2 -0.06 -0.09 0.06 -0.04 2.34 2.22 1s4eE1 GLU 294 HG3 -0.08 0.16 0.09 -0.04 2.34 2.47 1s4eE1 LEU 295 H -0.12 0.39 -1.13 -0.55 8.37 6.96 1s4eE1 LEU 295 HA -0.07 0.11 0.82 -0.75 4.35 4.46 1s4eE1 LEU 295 HB2 -0.12 0.05 0.09 -0.04 1.64 1.63 1s4eE1 LEU 295 HB3 -0.07 -0.12 0.18 -0.04 1.64 1.59 1s4eE1 LEU 295 HG -0.09 0.07 -0.18 -0.04 1.64 1.40 1s4eE1 LEU 295 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1s4eE1 LEU 295 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1s4eE1 GLY 296 H -0.10 0.22 0.13 -0.55 8.43 8.14 1s4eE1 GLY 296 HA2 -0.10 0.01 0.22 -0.51 4.01 3.64 1s4eE1 GLY 296 HA3 -0.11 0.04 0.35 -0.51 4.01 3.79 1s4eE1 ALA 297 H -0.13 0.44 0.04 -0.55 8.40 8.21 1s4eE1 ALA 297 HA -0.20 -0.02 0.61 -0.75 4.34 3.97 1s4eE1 ALA 297 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.34 1s4eE1 TYR 298 H -0.10 0.58 0.35 -0.55 8.29 8.57 1s4eE1 TYR 298 HA 0.01 0.11 0.66 -0.75 4.56 4.59 1s4eE1 TYR 298 HB2 0.03 0.01 0.03 -0.04 3.06 3.09 1s4eE1 TYR 298 HB3 0.01 -0.05 0.01 -0.04 2.98 2.92 1s4eE1 TYR 298 HD2 0.02 -0.00 -0.19 -0.04 7.15 6.94 1s4eE1 TYR 298 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.71 1s4eE1 GLY 299 H 0.08 0.20 -0.03 -0.55 8.43 8.13 1s4eE1 GLY 299 HA2 0.06 0.08 0.31 -0.51 4.01 3.94 1s4eE1 GLY 299 HA3 0.09 0.10 0.40 -0.51 4.01 4.09 1s4eE1 ALA 300 H 0.02 0.24 0.18 -0.55 8.40 8.30 1s4eE1 ALA 300 HA 0.06 0.16 0.80 -0.75 4.34 4.60 1s4eE1 ALA 300 HB3 -0.06 0.01 0.07 -0.04 1.41 1.40 1s4eE1 ARG 301 H 0.05 0.56 0.28 -0.55 8.46 8.80 1s4eE1 ARG 301 HA -0.14 -0.00 0.79 -0.75 4.34 4.23 1s4eE1 ARG 301 HB2 0.04 0.03 -0.55 -0.04 1.90 1.38 1s4eE1 ARG 301 HB3 0.05 0.00 -0.13 -0.04 1.80 1.68 1s4eE1 ARG 301 HG2 0.08 0.38 0.02 -0.04 1.67 2.11 1s4eE1 ARG 301 HG3 0.09 -0.12 0.11 -0.04 1.67 1.72 1s4eE1 ARG 301 HD2 0.07 -0.15 -0.05 -0.04 3.22 3.05 1s4eE1 ARG 301 HD3 0.06 0.02 0.06 -0.04 3.22 3.32 1s4eE1 LEU 302 H 0.23 0.07 0.18 -0.55 8.37 8.31 1s4eE1 LEU 302 HA 0.00 0.08 0.75 -0.75 4.35 4.44 1s4eE1 LEU 302 HB2 0.04 0.12 0.09 -0.04 1.64 1.85 1s4eE1 LEU 302 HB3 0.15 -0.09 0.11 -0.04 1.64 1.76 1s4eE1 LEU 302 HG 0.12 -0.06 0.00 -0.04 1.64 1.66 1s4eE1 LEU 302 HD13 0.05 -0.00 -0.61 -0.04 0.93 0.32 1s4eE1 LEU 302 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 1s4eE1 THR 303 H 0.01 0.60 0.38 -0.55 8.28 8.72 1s4eE1 THR 303 HA 0.03 0.14 0.66 -0.75 4.39 4.46 1s4eE1 THR 303 HB 0.02 0.06 -0.14 -0.04 4.32 4.22 1s4eE1 THR 303 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.97 1s4eE1 GLY 304 H 0.00 0.06 0.09 -0.55 8.43 8.03 1s4eE1 GLY 304 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1s4eE1 GLY 304 HA3 0.00 0.09 0.69 -0.51 4.01 4.29 1s4eE1 ALA 305 H 0.04 0.12 0.16 -0.55 8.40 8.17 1s4eE1 ALA 305 HA 0.07 -0.01 0.22 -0.75 4.34 3.87 1s4eE1 ALA 305 HB3 0.20 0.01 0.04 -0.04 1.41 1.62 1s4eE1 GLY 306 H 0.10 0.05 -0.08 -0.55 8.43 7.95 1s4eE1 GLY 306 HA2 -0.02 -0.03 0.20 -0.51 4.01 3.65 1s4eE1 GLY 306 HA3 -0.12 0.32 0.89 -0.51 4.01 4.59 1s4eE1 PHE 307 H -0.38 0.59 0.23 -0.55 8.34 8.23 1s4eE1 PHE 307 HA -0.01 -0.02 0.18 -0.75 4.62 4.01 1s4eE1 PHE 307 HB2 0.01 0.09 -0.25 -0.04 3.15 2.95 1s4eE1 PHE 307 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.96 1s4eE1 PHE 307 HD2 0.03 -0.04 -0.21 -0.04 7.28 7.02 1s4eE1 PHE 307 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 1s4eE1 PHE 307 HZ -0.06 0.10 0.02 -0.04 7.32 7.34 1s4eE1 GLY 308 H -0.02 -0.10 -0.07 -0.55 8.43 7.70 1s4eE1 GLY 308 HA2 -0.10 -0.13 0.26 -0.51 4.01 3.54 1s4eE1 GLY 308 HA3 -0.10 0.27 0.73 -0.51 4.01 4.40 1s4eE1 GLY 309 H -0.03 0.41 0.31 -0.55 8.43 8.58 1s4eE1 GLY 309 HA2 0.17 -0.06 0.36 -0.51 4.01 3.96 1s4eE1 GLY 309 HA3 0.06 0.15 0.74 -0.51 4.01 4.45 1s4eE1 SER 310 H 0.05 0.18 0.23 -0.55 8.46 8.37 1s4eE1 SER 310 HA 0.04 0.28 1.10 -0.75 4.49 5.16 1s4eE1 SER 310 HB2 0.02 0.04 -0.09 -0.04 3.95 3.88 1s4eE1 SER 310 HB3 0.05 0.04 -0.16 -0.04 3.93 3.82 1s4eE1 ALA 311 H -0.12 0.55 0.38 -0.55 8.40 8.66 1s4eE1 ALA 311 HA -0.03 0.04 0.94 -0.75 4.34 4.54 1s4eE1 ALA 311 HB3 -0.22 0.02 -0.04 -0.04 1.41 1.13 1s4eE1 ILE 312 H 0.04 0.64 0.27 -0.55 8.25 8.65 1s4eE1 ILE 312 HA 0.08 0.40 1.07 -0.75 4.18 4.98 1s4eE1 ILE 312 HB 0.08 -0.02 -0.04 -0.04 1.89 1.88 1s4eE1 ILE 312 HG12 0.05 0.06 -0.02 -0.04 1.49 1.54 1s4eE1 ILE 312 HG13 0.08 -0.07 -0.11 -0.04 1.21 1.07 1s4eE1 ILE 312 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 1s4eE1 ILE 312 HD13 0.05 0.03 -0.07 -0.04 0.88 0.85 1s4eE1 ALA 313 H 0.18 0.40 0.27 -0.55 8.40 8.70 1s4eE1 ALA 313 HA 0.12 0.21 0.80 -0.75 4.34 4.72 1s4eE1 ALA 313 HB3 0.12 0.00 0.02 -0.04 1.41 1.51 1s4eE1 LEU 314 H 0.13 0.71 0.30 -0.55 8.37 8.96 1s4eE1 LEU 314 HA 0.21 0.16 0.84 -0.75 4.35 4.82 1s4eE1 LEU 314 HB2 0.21 -0.04 0.15 -0.04 1.64 1.92 1s4eE1 LEU 314 HB3 0.27 -0.01 -0.02 -0.04 1.64 1.84 1s4eE1 LEU 314 HG 0.16 0.02 -0.08 -0.04 1.64 1.71 1s4eE1 LEU 314 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.90 1s4eE1 LEU 314 HD23 0.33 0.01 -0.10 -0.04 0.89 1.09 1s4eE1 VAL 315 H 0.22 0.54 0.30 -0.55 8.24 8.75 1s4eE1 VAL 315 HA -0.04 0.06 0.82 -0.75 4.13 4.21 1s4eE1 VAL 315 HB 0.08 0.09 -0.13 -0.04 2.12 2.11 1s4eE1 VAL 315 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.68 1s4eE1 VAL 315 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1s4eE1 ASP 316 H -0.03 0.19 0.13 -0.55 8.40 8.14 1s4eE1 ASP 316 HA 0.17 0.21 0.65 -0.75 4.63 4.91 1s4eE1 ASP 316 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 1s4eE1 ASP 316 HB3 0.07 -0.03 0.10 -0.04 2.70 2.80 1s4eE1 LYS 317 H 0.09 0.57 0.18 -0.55 8.42 8.71 1s4eE1 LYS 317 HA 0.08 0.06 0.27 -0.75 4.32 3.97 1s4eE1 ASP 318 H 0.05 0.12 -0.11 -0.55 8.40 7.91 1s4eE1 ASP 318 HA 0.04 0.14 0.49 -0.75 4.63 4.55 1s4eE1 ASP 318 HB2 0.03 0.04 0.14 -0.04 2.71 2.87 1s4eE1 ASP 318 HB3 0.03 0.02 0.08 -0.04 2.70 2.79 1s4eE1 LYS 319 H 0.03 0.30 -0.50 -0.55 8.42 7.69 1s4eE1 LYS 319 HA 0.01 0.13 0.64 -0.75 4.32 4.35 1s4eE1 ALA 320 H 0.04 0.37 -0.15 -0.55 8.40 8.12 1s4eE1 ALA 320 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1s4eE1 ALA 320 HB3 0.07 0.02 0.07 -0.04 1.41 1.52 1s4eE1 LYS 321 H 0.06 0.19 -0.00 -0.55 8.42 8.11 1s4eE1 LYS 321 HA 0.08 0.04 0.35 -0.75 4.32 4.04 1s4eE1 THR 322 H 0.01 0.05 -0.52 -0.55 8.28 7.27 1s4eE1 THR 322 HA 0.01 0.09 0.50 -0.75 4.39 4.25 1s4eE1 THR 322 HB -0.01 0.05 -0.00 -0.04 4.32 4.32 1s4eE1 THR 322 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 1s4eE1 ILE 323 H -0.04 0.31 -0.26 -0.55 8.25 7.71 1s4eE1 ILE 323 HA -0.06 0.12 0.57 -0.75 4.18 4.06 1s4eE1 ILE 323 HB -0.05 0.11 0.23 -0.04 1.89 2.13 1s4eE1 ILE 323 HG12 -0.08 0.08 0.05 -0.04 1.49 1.50 1s4eE1 ILE 323 HG13 -0.05 -0.09 0.01 -0.04 1.21 1.04 1s4eE1 ILE 323 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1s4eE1 ILE 323 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 1s4eE1 GLY 324 H -0.18 0.58 0.04 -0.55 8.43 8.31 1s4eE1 GLY 324 HA2 -0.29 0.02 0.30 -0.51 4.01 3.53 1s4eE1 GLY 324 HA3 -0.96 -0.00 0.21 -0.51 4.01 2.75 1s4eE1 ASP 325 H -0.12 0.38 -0.18 -0.55 8.40 7.94 1s4eE1 ASP 325 HA 0.14 -0.04 0.31 -0.75 4.63 4.29 1s4eE1 ASP 325 HB2 0.04 0.19 0.10 -0.04 2.71 3.00 1s4eE1 ASP 325 HB3 0.06 0.01 -0.09 -0.04 2.70 2.65 1s4eE1 ALA 326 H -0.01 0.28 -0.53 -0.55 8.40 7.59 1s4eE1 ALA 326 HA 0.05 0.01 0.42 -0.75 4.34 4.05 1s4eE1 ALA 326 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1s4eE1 ILE 327 H 0.01 0.43 -0.02 -0.55 8.25 8.12 1s4eE1 ILE 327 HA 0.11 0.03 0.40 -0.75 4.18 3.96 1s4eE1 ILE 327 HB 0.05 0.04 0.03 -0.04 1.89 1.97 1s4eE1 ILE 327 HG12 -0.13 0.03 -0.16 -0.04 1.49 1.18 1s4eE1 ILE 327 HG13 -0.07 0.22 0.01 -0.04 1.21 1.33 1s4eE1 ILE 327 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.60 1s4eE1 ILE 327 HD13 -0.29 -0.04 -0.19 -0.04 0.88 0.32 1s4eE1 LEU 328 H 0.16 0.45 -0.38 -0.55 8.37 8.06 1s4eE1 LEU 328 HA 0.39 -0.01 0.10 -0.75 4.35 4.09 1s4eE1 LEU 328 HB2 0.30 0.11 -0.13 -0.04 1.64 1.88 1s4eE1 LEU 328 HB3 0.22 0.07 0.01 -0.04 1.64 1.89 1s4eE1 LEU 328 HG 0.22 -0.09 -0.23 -0.04 1.64 1.50 1s4eE1 LEU 328 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.02 1s4eE1 LEU 328 HD23 0.12 0.04 -0.06 -0.04 0.89 0.94 1s4eE1 TYR 331 HA -0.38 -0.14 0.29 -0.75 4.56 3.58 1s4eE1 TYR 331 HB2 0.30 0.08 -0.06 -0.04 3.06 3.34 1s4eE1 TYR 331 HB3 0.29 0.14 -0.65 -0.04 2.98 2.72 1s4eE1 TYR 331 HD2 0.27 0.05 -0.31 -0.04 7.15 7.11 1s4eE1 TYR 331 HE2 0.16 0.05 -0.09 -0.04 6.85 6.94 1s4eE1 LEU 332 H 0.36 0.65 0.41 -0.55 8.37 9.24 1s4eE1 LEU 332 HA 0.22 0.13 0.64 -0.75 4.35 4.59 1s4eE1 ALA 333 H -0.00 0.11 -0.53 -0.55 8.40 7.44 1s4eE1 ALA 333 HA -0.05 0.19 0.85 -0.75 4.34 4.58 1s4eE1 ALA 333 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.33 1s4eE1 LYS 334 H -0.34 0.24 0.07 -0.55 8.42 7.84 1s4eE1 LYS 334 HA -0.39 0.12 0.81 -0.75 4.32 4.11 1s4eE1 LYS 334 HB2 -0.46 0.01 0.11 -0.04 1.87 1.48 1s4eE1 LYS 334 HB3 -1.31 0.06 0.12 -0.04 1.79 0.62 1s4eE1 LYS 334 HG2 -1.08 -0.06 0.01 -0.04 1.46 0.29 1s4eE1 LYS 334 HG3 -0.79 -0.03 0.15 -0.04 1.46 0.75 1s4eE1 PHE 335 H -0.30 0.44 0.04 -0.55 8.34 7.96 1s4eE1 PHE 335 HA -0.28 0.12 0.88 -0.75 4.62 4.60 1s4eE1 PHE 335 HB2 -0.33 0.13 -0.02 -0.04 3.15 2.89 1s4eE1 PHE 335 HB3 -0.17 -0.17 0.05 -0.04 3.06 2.73 1s4eE1 PHE 335 HD2 -0.90 0.08 -0.02 -0.04 7.28 6.40 1s4eE1 PHE 335 HE2 -0.47 -0.00 -0.04 -0.04 7.38 6.82 1s4eE1 PHE 335 HZ -0.05 -0.02 -0.13 -0.04 7.32 7.08 1s4eE1 SER 336 H -0.43 0.09 0.13 -0.55 8.46 7.69 1s4eE1 SER 336 HA -0.13 0.24 0.52 -0.75 4.49 4.37 1s4eE1 SER 336 HB2 -0.23 0.01 0.13 -0.04 3.95 3.83 1s4eE1 SER 336 HB3 -0.26 0.00 0.05 -0.04 3.93 3.68 1s4eE1 TRP 337 H -0.13 -0.03 -0.30 -0.55 7.97 6.96 1s4eE1 TRP 337 HA 0.01 0.05 0.42 -0.75 4.62 4.35 1s4eE1 TRP 337 HB2 0.07 0.08 -0.01 -0.04 3.23 3.33 1s4eE1 TRP 337 HB3 -0.05 0.01 0.11 -0.04 3.23 3.25 1s4eE1 TRP 337 HD1 -0.34 0.04 -0.04 -0.04 7.22 6.84 1s4eE1 TRP 337 HE1 -0.20 -0.04 -0.02 -0.04 10.20 9.91 1s4eE1 TRP 337 HE3 -0.01 0.07 0.07 -0.04 7.59 7.68 1s4eE1 TRP 337 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 1s4eE1 TRP 337 HZ3 0.01 -0.00 0.04 -0.04 7.13 7.13 1s4eE1 TRP 337 HH2 0.01 -0.00 0.02 -0.04 7.19 7.17 1s4eE1 LYS 338 H 0.27 0.13 0.13 -0.55 8.42 8.39 1s4eE1 LYS 338 HA 0.10 0.20 0.65 -0.75 4.32 4.52 1s4eE1 LYS 338 HB2 0.13 -0.06 0.22 -0.04 1.87 2.11 1s4eE1 LYS 338 HB3 0.08 0.00 0.13 -0.04 1.79 1.95 1s4eE1 LYS 338 HG2 0.06 0.08 -0.00 -0.04 1.46 1.56 1s4eE1 LYS 338 HG3 0.11 0.01 0.03 -0.04 1.46 1.56 1s4eE1 ALA 339 H 0.11 0.34 -0.15 -0.55 8.40 8.15 1s4eE1 ALA 339 HA -0.26 0.04 0.41 -0.75 4.34 3.77 1s4eE1 ALA 339 HB3 -0.26 0.02 -0.08 -0.04 1.41 1.06 1s4eE1 LYS 340 H -0.22 0.16 0.27 -0.55 8.42 8.09 1s4eE1 LYS 340 HA -0.31 0.19 0.62 -0.75 4.32 4.06 1s4eE1 LYS 340 HB2 -0.70 -0.06 -0.03 -0.04 1.87 1.04 1s4eE1 LYS 340 HB3 -0.45 0.05 0.15 -0.04 1.79 1.50 1s4eE1 TYR 341 H -0.61 0.23 0.16 -0.55 8.29 7.51 1s4eE1 TYR 341 HA -0.35 0.17 0.78 -0.75 4.56 4.40 1s4eE1 TYR 341 HB2 0.07 0.07 0.02 -0.04 3.06 3.18 1s4eE1 TYR 341 HB3 -0.04 0.02 -0.10 -0.04 2.98 2.81 1s4eE1 TYR 341 HD2 0.00 0.01 -0.32 -0.04 7.15 6.81 1s4eE1 TYR 341 HE2 0.02 -0.01 -0.15 -0.04 6.85 6.67 1s4eE1 PHE 342 H 0.30 0.69 0.27 -0.55 8.34 9.05 1s4eE1 PHE 342 HA -0.07 0.14 0.91 -0.75 4.62 4.85 1s4eE1 PHE 342 HB2 -0.01 -0.07 0.01 -0.04 3.15 3.04 1s4eE1 PHE 342 HB3 -0.04 0.08 -0.10 -0.04 3.06 2.97 1s4eE1 PHE 342 HD2 -0.07 0.03 -0.14 -0.04 7.28 7.05 1s4eE1 PHE 342 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.11 1s4eE1 PHE 342 HZ -0.13 -0.01 -0.06 -0.04 7.32 7.08 1s4eE1 VAL 343 H 0.20 0.16 0.13 -0.55 8.24 8.18 1s4eE1 VAL 343 HA 0.17 0.13 0.76 -0.75 4.13 4.43 1s4eE1 VAL 343 HB 0.13 0.02 0.10 -0.04 2.12 2.33 1s4eE1 VAL 343 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 1s4eE1 VAL 343 HG23 0.25 -0.02 -0.08 -0.04 0.95 1.06 1s4eE1 VAL 344 H 0.08 0.32 0.17 -0.55 8.24 8.26 1s4eE1 VAL 344 HA 0.02 0.10 0.63 -0.75 4.13 4.11 1s4eE1 VAL 344 HB 0.02 0.23 0.15 -0.04 2.12 2.48 1s4eE1 VAL 344 HG13 -0.07 -0.04 -0.23 -0.04 0.97 0.59 1s4eE1 VAL 344 HG23 0.01 -0.02 -0.35 -0.04 0.95 0.55 1s4eE1 LYS 345 H 0.01 0.11 0.21 -0.55 8.42 8.20 1s4eE1 LYS 345 HA -0.01 0.14 0.89 -0.75 4.32 4.59 1s4eE1 PRO 346 HA -0.07 0.25 0.69 -0.51 4.44 4.80 1s4eE1 PRO 346 HB2 -0.00 0.07 0.06 -0.04 2.28 2.37 1s4eE1 PRO 346 HB3 -0.05 0.18 0.18 -0.04 2.02 2.30 1s4eE1 PRO 346 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.94 1s4eE1 PRO 346 HG3 -0.29 -0.03 0.03 -0.04 2.03 1.70 1s4eE1 PRO 346 HD2 0.01 0.08 0.27 -0.04 3.68 4.00 1s4eE1 PRO 346 HD3 -0.09 0.09 0.28 -0.04 3.65 3.89 1s4eE1 SER 347 H -0.01 0.37 0.11 -0.55 8.46 8.39 1s4eE1 SER 347 HA 0.03 -0.00 0.68 -0.75 4.49 4.44 1s4eE1 SER 347 HB2 0.03 -0.05 -0.43 -0.04 3.95 3.45 1s4eE1 SER 347 HB3 -0.06 -0.05 -0.83 -0.04 3.93 2.95 1s4eE1 ASP 348 H 0.04 0.02 -0.02 -0.55 8.40 7.90 1s4eE1 ASP 348 HA 0.00 0.14 0.18 -0.75 4.63 4.20 1s4eE1 ASP 348 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 1s4eE1 ASP 348 HB3 -0.00 0.16 0.05 -0.04 2.70 2.87 1s4eE1 GLY 349 H -0.00 0.34 0.11 -0.55 8.43 8.33 1s4eE1 GLY 349 HA2 0.01 0.08 0.57 -0.51 4.01 4.16 1s4eE1 GLY 349 HA3 -0.03 0.06 0.20 -0.51 4.01 3.73 1s4eE1 VAL 350 H -0.02 0.37 0.30 -0.55 8.24 8.34 1s4eE1 VAL 350 HA 0.02 0.18 0.57 -0.75 4.13 4.15 1s4eE1 VAL 350 HB -0.04 -0.05 -0.17 -0.04 2.12 1.83 1s4eE1 VAL 350 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 1s4eE1 VAL 350 HG23 -0.08 0.03 0.03 -0.04 0.95 0.90 1s4eE1 GLY 351 H -0.02 0.41 0.37 -0.55 8.43 8.65 1s4eE1 GLY 351 HA2 -0.04 -0.00 0.27 -0.51 4.01 3.73 1s4eE1 GLY 351 HA3 -0.04 0.09 0.54 -0.51 4.01 4.10 1s4eE1 VAL 352 H -0.04 0.13 0.10 -0.55 8.24 7.88 1s4eE1 VAL 352 HA -0.04 0.35 0.78 -0.75 4.13 4.46 1s4eE1 VAL 352 HB -0.03 -0.01 0.12 -0.04 2.12 2.15 1s4eE1 VAL 352 HG13 -0.03 0.03 0.11 -0.04 0.97 1.04 1s4eE1 VAL 352 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.76