============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 12 0.900 74.809 56.831 91.734 -99.200 -91.000 PHE 17 1.000 75.820 53.489 103.840 -99.200 -91.000 HIS 38 0.900 50.892 41.176 100.191 -99.200 -91.000 TYR 44 0.840 53.740 52.775 103.736 -99.200 -91.000 TYR 48 0.840 60.297 38.711 98.542 -99.200 -91.000 PHE 50 1.000 58.760 33.499 103.038 -99.200 -91.000 TYR 54 0.840 59.329 27.943 113.928 -99.200 -91.000 PHE 59 1.000 62.217 37.430 106.714 -99.200 -91.000 PHE 75 1.000 51.764 50.323 109.263 -99.200 -91.000 HIS 76 0.900 59.623 49.397 116.470 -99.200 -91.000 PHE 110 1.000 81.284 48.141 91.687 -99.200 -91.000 PHE 117 1.000 78.080 38.003 88.225 -99.200 -91.000 PHE 124 1.000 77.795 51.735 98.459 -99.200 -91.000 TYR 127 0.840 83.009 57.700 93.345 -99.200 -91.000 TYR 137 0.840 87.030 50.419 99.103 -99.200 -91.000 PHE 139 1.000 81.236 48.214 100.437 -99.200 -91.000 TYR 142 0.840 74.530 40.870 93.317 -99.200 -91.000 TYR 166 0.840 89.600 39.617 98.692 -99.200 -91.000 HIS 168 0.900 85.213 41.463 102.863 -99.200 -91.000 TRP 169 1.040 80.111 36.161 100.836 -99.200 -91.000 TRP6 169 1.020 77.811 36.504 100.479 -99.200 -91.000 HIS 181 0.900 85.621 56.765 102.829 -99.200 -91.000 PHE 194 1.000 111.043 44.044 99.346 -99.200 -91.000 HIS 208 0.900 99.100 60.122 108.402 -99.200 -91.000 PHE 212 1.000 99.315 43.167 109.484 -99.200 -91.000 PHE 226 1.000 99.703 39.363 98.721 -99.200 -91.000 TYR 231 0.840 99.026 53.034 106.868 -99.200 -91.000 HIS 253 0.900 109.283 52.623 88.749 -99.200 -91.000 PHE 258 1.000 92.645 53.392 99.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2uB1 LEU 39 HA -0.02 -0.18 0.27 -0.75 4.35 3.67 3h2uB1 LEU 39 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.65 3h2uB1 LEU 39 HB3 -0.02 0.10 0.13 -0.04 1.64 1.80 3h2uB1 LEU 39 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 3h2uB1 LEU 39 HD13 -0.06 0.18 0.08 -0.04 0.93 1.09 3h2uB1 LEU 39 HD23 -0.03 -0.05 0.02 -0.04 0.89 0.79 3h2uB1 ASP 40 H -0.02 0.03 0.13 -0.55 8.40 7.99 3h2uB1 ASP 40 HA -0.02 0.16 0.43 -0.75 4.63 4.45 3h2uB1 ASP 40 HB2 -0.02 0.09 0.20 -0.04 2.71 2.94 3h2uB1 ASP 40 HB3 -0.03 -0.39 0.08 -0.04 2.70 2.32 3h2uB1 PRO 41 HA -0.03 0.28 0.84 -0.51 4.44 5.03 3h2uB1 PRO 41 HB2 -0.02 0.03 0.10 -0.04 2.28 2.35 3h2uB1 PRO 41 HB3 -0.02 0.13 0.09 -0.04 2.02 2.18 3h2uB1 PRO 41 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 3h2uB1 PRO 41 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 3h2uB1 PRO 41 HD2 -0.02 -0.04 0.27 -0.04 3.68 3.85 3h2uB1 PRO 41 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 3h2uB1 GLU 42 H -0.02 0.13 0.06 -0.55 8.60 8.22 3h2uB1 GLU 42 HA -0.02 0.20 0.74 -0.75 4.29 4.46 3h2uB1 GLU 42 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 3h2uB1 GLU 42 HB3 -0.02 0.02 0.02 -0.04 1.99 1.97 3h2uB1 GLU 42 HG2 -0.01 0.03 0.04 -0.04 2.34 2.35 3h2uB1 GLU 42 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 3h2uB1 GLU 43 H -0.03 0.01 -0.29 -0.55 8.60 7.75 3h2uB1 GLU 43 HA -0.05 0.14 0.62 -0.75 4.29 4.25 3h2uB1 GLU 43 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 3h2uB1 GLU 43 HB3 -0.05 0.02 0.07 -0.04 1.99 2.00 3h2uB1 GLU 43 HG2 -0.06 0.05 -0.02 -0.04 2.34 2.27 3h2uB1 GLU 43 HG3 -0.11 0.06 -0.32 -0.04 2.34 1.93 3h2uB1 ILE 44 H -0.06 0.34 -0.19 -0.55 8.25 7.80 3h2uB1 ILE 44 HA -0.14 0.08 0.35 -0.75 4.18 3.71 3h2uB1 ILE 44 HB -0.05 -0.07 0.13 -0.04 1.89 1.86 3h2uB1 ILE 44 HG12 -0.07 -0.04 0.04 -0.04 1.49 1.39 3h2uB1 ILE 44 HG13 -0.05 0.50 0.14 -0.04 1.21 1.76 3h2uB1 ILE 44 HG23 -0.05 0.00 -0.26 -0.04 0.93 0.58 3h2uB1 ILE 44 HD13 -0.03 0.03 -0.05 -0.04 0.88 0.79 3h2uB1 ARG 45 H -0.04 0.33 -0.43 -0.55 8.46 7.77 3h2uB1 ARG 45 HA -0.03 0.07 0.43 -0.75 4.34 4.05 3h2uB1 ARG 45 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.89 3h2uB1 ARG 45 HB3 -0.02 0.12 0.13 -0.04 1.80 1.99 3h2uB1 ARG 45 HG2 -0.02 0.07 0.16 -0.04 1.67 1.84 3h2uB1 ARG 45 HG3 -0.02 0.03 -0.10 -0.04 1.67 1.55 3h2uB1 ARG 45 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 3h2uB1 ARG 45 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3h2uB1 LYS 46 H -0.04 0.28 -0.43 -0.55 8.42 7.67 3h2uB1 LYS 46 HA 0.00 0.01 0.34 -0.75 4.32 3.92 3h2uB1 LYS 46 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 3h2uB1 LYS 46 HB3 -0.02 0.29 0.23 -0.04 1.79 2.25 3h2uB1 LYS 46 HG2 -0.04 -0.06 0.14 -0.04 1.46 1.46 3h2uB1 LYS 46 HG3 -0.06 0.08 -0.03 -0.04 1.46 1.41 3h2uB1 LYS 46 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.48 3h2uB1 LYS 46 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 3h2uB1 LYS 46 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 3h2uB1 LYS 46 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3h2uB1 ARG 47 H -0.12 0.63 -0.14 -0.55 8.46 8.28 3h2uB1 ARG 47 HA -0.10 -0.03 0.47 -0.75 4.34 3.93 3h2uB1 ARG 47 HB2 -0.37 0.23 0.24 -0.04 1.90 1.96 3h2uB1 ARG 47 HB3 -1.11 -0.04 0.02 -0.04 1.80 0.63 3h2uB1 ARG 47 HG2 -0.33 -0.13 0.06 -0.04 1.67 1.23 3h2uB1 ARG 47 HG3 -0.23 0.06 0.04 -0.04 1.67 1.50 3h2uB1 ARG 47 HD2 -0.40 0.10 0.03 -0.04 3.22 2.91 3h2uB1 ARG 47 HD3 -1.08 -0.02 0.04 -0.04 3.22 2.12 3h2uB1 LEU 48 H -0.13 0.60 0.06 -0.55 8.37 8.34 3h2uB1 LEU 48 HA 0.10 -0.03 0.34 -0.75 4.35 4.00 3h2uB1 LEU 48 HB2 -0.02 0.12 0.11 -0.04 1.64 1.80 3h2uB1 LEU 48 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 3h2uB1 LEU 48 HG -0.07 0.18 0.05 -0.04 1.64 1.76 3h2uB1 LEU 48 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3h2uB1 LEU 48 HD23 0.10 -0.04 -0.12 -0.04 0.89 0.80 3h2uB1 GLU 49 H 0.01 0.44 -0.58 -0.55 8.60 7.92 3h2uB1 GLU 49 HA 0.02 -0.02 0.47 -0.75 4.29 4.00 3h2uB1 GLU 49 HB2 0.01 0.24 0.13 -0.04 2.09 2.43 3h2uB1 GLU 49 HB3 0.04 0.16 0.19 -0.04 1.99 2.33 3h2uB1 GLU 49 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 3h2uB1 GLU 49 HG3 0.00 -0.05 0.03 -0.04 2.34 2.29 3h2uB1 HIS 50 H 0.15 0.65 0.08 -0.55 8.41 8.74 3h2uB1 HIS 50 HA 0.03 -0.03 0.44 -0.75 4.63 4.32 3h2uB1 HIS 50 HB2 0.04 0.09 0.24 -0.04 3.26 3.60 3h2uB1 HIS 50 HB3 0.10 0.06 0.23 -0.04 3.20 3.55 3h2uB1 HIS 50 HD2 0.04 -0.00 0.04 -0.04 6.97 7.01 3h2uB1 HIS 50 HE1 0.11 0.09 0.03 -0.04 7.75 7.93 3h2uB1 THR 51 H 0.23 0.60 -0.10 -0.55 8.28 8.46 3h2uB1 THR 51 HA 0.19 -0.01 0.44 -0.75 4.39 4.25 3h2uB1 THR 51 HB 0.16 0.09 0.09 -0.04 4.32 4.62 3h2uB1 THR 51 HG23 -0.10 -0.02 -0.09 -0.04 1.22 0.98 3h2uB1 GLU 52 H 0.01 0.43 -0.36 -0.55 8.60 8.13 3h2uB1 GLU 52 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 3h2uB1 GLU 52 HB2 -0.00 0.23 0.25 -0.04 2.09 2.53 3h2uB1 GLU 52 HB3 0.00 -0.06 -0.03 -0.04 1.99 1.86 3h2uB1 GLU 52 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 3h2uB1 GLU 52 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 3h2uB1 ARG 53 H -0.05 0.56 0.04 -0.55 8.46 8.46 3h2uB1 ARG 53 HA -0.06 -0.03 0.39 -0.75 4.34 3.89 3h2uB1 ARG 53 HB2 -0.17 0.18 0.21 -0.04 1.90 2.08 3h2uB1 ARG 53 HB3 -0.13 -0.04 -0.01 -0.04 1.80 1.58 3h2uB1 ARG 53 HG2 -0.05 -0.05 0.06 -0.04 1.67 1.59 3h2uB1 ARG 53 HG3 -0.05 0.09 0.02 -0.04 1.67 1.69 3h2uB1 ARG 53 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.10 3h2uB1 ARG 53 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.11 3h2uB1 GLN 54 H -0.09 0.50 -0.35 -0.55 8.47 7.98 3h2uB1 GLN 54 HA -0.00 0.03 0.50 -0.75 4.36 4.14 3h2uB1 GLN 54 HB2 0.03 0.15 0.13 -0.04 2.15 2.43 3h2uB1 GLN 54 HB3 0.34 -0.16 -0.12 -0.04 2.02 2.03 3h2uB1 GLN 54 HG2 -0.13 0.13 0.06 -0.04 2.40 2.42 3h2uB1 GLN 54 HG3 0.34 0.13 0.03 -0.04 2.39 2.85 3h2uB1 GLN 54 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 3h2uB1 GLN 54 HE22 -0.17 -0.01 -0.02 -0.04 7.69 7.44 3h2uB1 PHE 55 H -0.28 0.77 0.10 -0.55 8.34 8.37 3h2uB1 PHE 55 HA -0.31 -0.02 0.30 -0.75 4.62 3.84 3h2uB1 PHE 55 HB2 -1.11 -0.01 0.07 -0.04 3.15 2.06 3h2uB1 PHE 55 HB3 -0.39 0.05 0.14 -0.04 3.06 2.81 3h2uB1 PHE 55 HD2 -0.14 0.01 -0.08 -0.04 7.28 7.02 3h2uB1 PHE 55 HE2 -0.06 -0.04 -0.11 -0.04 7.38 7.12 3h2uB1 PHE 55 HZ -0.05 0.13 -0.14 -0.04 7.32 7.22 3h2uB1 ARG 56 H -0.12 0.45 -0.56 -0.55 8.46 7.68 3h2uB1 ARG 56 HA -0.38 0.18 0.89 -0.75 4.34 4.27 3h2uB1 ARG 56 HB2 -0.08 -0.01 -0.01 -0.04 1.90 1.75 3h2uB1 ARG 56 HB3 -0.12 -0.08 0.11 -0.04 1.80 1.67 3h2uB1 ARG 56 HG2 -0.00 -0.11 -0.22 -0.04 1.67 1.30 3h2uB1 ARG 56 HG3 -0.01 0.28 -0.05 -0.04 1.67 1.84 3h2uB1 ARG 56 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 3h2uB1 ARG 56 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3h2uB1 ASN 57 H -0.09 0.46 -0.17 -0.55 8.53 8.18 3h2uB1 ASN 57 HA -0.05 -0.09 0.66 -0.75 4.76 4.53 3h2uB1 ASN 57 HB2 -0.04 0.22 0.25 -0.04 2.88 3.27 3h2uB1 ASN 57 HB3 -0.02 0.10 0.33 -0.04 2.79 3.17 3h2uB1 ASN 57 HD21 0.00 -0.00 0.13 -0.04 7.03 7.12 3h2uB1 ASN 57 HD22 0.00 0.19 0.17 -0.04 7.74 8.06 3h2uB1 ARG 58 H -0.09 0.70 -0.18 -0.55 8.46 8.33 3h2uB1 ARG 58 HA -0.04 0.08 0.64 -0.75 4.34 4.27 3h2uB1 ARG 58 HB2 -0.10 0.02 0.20 -0.04 1.90 1.99 3h2uB1 ARG 58 HB3 -0.06 -0.02 0.08 -0.04 1.80 1.77 3h2uB1 ARG 58 HG2 -0.19 0.07 -0.26 -0.04 1.67 1.24 3h2uB1 ARG 58 HG3 -0.22 0.01 0.02 -0.04 1.67 1.44 3h2uB1 ARG 58 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.04 3h2uB1 ARG 58 HD3 -0.12 0.05 -0.07 -0.04 3.22 3.04 3h2uB1 ARG 59 H -0.00 0.31 -0.02 -0.55 8.46 8.20 3h2uB1 ARG 59 HA -0.00 0.10 0.56 -0.75 4.34 4.25 3h2uB1 ARG 59 HB2 0.02 -0.07 -0.25 -0.04 1.90 1.56 3h2uB1 ARG 59 HB3 0.01 -0.14 -0.27 -0.04 1.80 1.36 3h2uB1 ARG 59 HG2 0.02 0.02 -0.09 -0.04 1.67 1.58 3h2uB1 ARG 59 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.52 3h2uB1 ARG 59 HD2 0.02 0.25 -0.16 -0.04 3.22 3.29 3h2uB1 ARG 59 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 3h2uB1 LYS 60 H 0.01 0.14 -0.09 -0.55 8.42 7.92 3h2uB1 LYS 60 HA 0.06 0.24 1.02 -0.75 4.32 4.89 3h2uB1 LYS 60 HB2 0.05 -0.00 0.10 -0.04 1.87 1.97 3h2uB1 LYS 60 HB3 0.09 0.03 0.00 -0.04 1.79 1.87 3h2uB1 LYS 60 HG2 0.08 0.01 -0.05 -0.04 1.46 1.46 3h2uB1 LYS 60 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.37 3h2uB1 LYS 60 HD2 0.07 0.02 -0.03 -0.04 1.69 1.71 3h2uB1 LYS 60 HD3 0.11 -0.02 -0.07 -0.04 1.68 1.66 3h2uB1 LYS 60 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3h2uB1 LYS 60 HE3 0.02 0.06 0.03 -0.04 2.99 3.05 3h2uB1 ILE 61 H 0.04 0.78 0.39 -0.55 8.25 8.90 3h2uB1 ILE 61 HA -0.01 0.11 1.01 -0.75 4.18 4.53 3h2uB1 ILE 61 HB -0.04 0.00 -0.06 -0.04 1.89 1.75 3h2uB1 ILE 61 HG12 -0.03 0.07 0.00 -0.04 1.49 1.48 3h2uB1 ILE 61 HG13 -0.05 -0.02 -0.33 -0.04 1.21 0.77 3h2uB1 ILE 61 HG23 -0.03 0.03 -0.25 -0.04 0.93 0.64 3h2uB1 ILE 61 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.58 3h2uB1 LEU 62 H -0.05 1.01 0.39 -0.55 8.37 9.18 3h2uB1 LEU 62 HA -0.20 0.22 1.03 -0.75 4.35 4.64 3h2uB1 LEU 62 HB2 -0.07 -0.06 -0.11 -0.04 1.64 1.36 3h2uB1 LEU 62 HB3 -0.07 0.08 0.03 -0.04 1.64 1.64 3h2uB1 LEU 62 HG -0.15 -0.02 -0.26 -0.04 1.64 1.17 3h2uB1 LEU 62 HD13 -0.65 -0.02 -0.11 -0.04 0.93 0.11 3h2uB1 LEU 62 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 3h2uB1 ILE 63 H -0.21 0.47 0.31 -0.55 8.25 8.27 3h2uB1 ILE 63 HA -0.07 0.41 1.16 -0.75 4.18 4.93 3h2uB1 ILE 63 HB -0.14 -0.16 0.20 -0.04 1.89 1.76 3h2uB1 ILE 63 HG12 -0.09 0.05 -0.14 -0.04 1.49 1.28 3h2uB1 ILE 63 HG13 -0.11 -0.05 -0.21 -0.04 1.21 0.81 3h2uB1 ILE 63 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.58 3h2uB1 ILE 63 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 3h2uB1 ARG 64 H -0.05 0.59 0.38 -0.55 8.46 8.83 3h2uB1 ARG 64 HA -0.10 0.24 1.15 -0.75 4.34 4.88 3h2uB1 ARG 64 HB2 -0.04 0.03 0.01 -0.04 1.90 1.86 3h2uB1 ARG 64 HB3 -0.06 0.03 0.09 -0.04 1.80 1.81 3h2uB1 ARG 64 HG2 -0.09 -0.08 -0.24 -0.04 1.67 1.22 3h2uB1 ARG 64 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 3h2uB1 ARG 64 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.09 3h2uB1 ARG 64 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 3h2uB1 GLY 65 H -0.06 0.35 0.29 -0.55 8.43 8.46 3h2uB1 GLY 65 HA2 -0.05 -0.01 0.37 -0.51 4.01 3.82 3h2uB1 GLY 65 HA3 -0.04 0.23 0.69 -0.51 4.01 4.38 3h2uB1 LEU 66 H -0.07 0.41 0.01 -0.55 8.37 8.17 3h2uB1 LEU 66 HA -0.06 0.07 0.29 -0.75 4.35 3.91 3h2uB1 LEU 66 HB2 -0.07 -0.04 -0.18 -0.04 1.64 1.30 3h2uB1 LEU 66 HB3 -0.06 -0.00 -0.08 -0.04 1.64 1.45 3h2uB1 LEU 66 HG -0.08 0.03 -0.29 -0.04 1.64 1.25 3h2uB1 LEU 66 HD13 -0.10 -0.03 -0.32 -0.04 0.93 0.43 3h2uB1 LEU 66 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.61 3h2uB1 PRO 67 HA -0.04 0.13 0.48 -0.51 4.44 4.51 3h2uB1 PRO 67 HB2 -0.03 -0.14 -0.08 -0.04 2.28 1.99 3h2uB1 PRO 67 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 3h2uB1 PRO 67 HG2 -0.03 -0.03 -0.02 -0.04 2.03 1.91 3h2uB1 PRO 67 HG3 -0.03 0.23 0.06 -0.04 2.03 2.25 3h2uB1 PRO 67 HD2 -0.05 -0.02 0.12 -0.04 3.68 3.69 3h2uB1 PRO 67 HD3 -0.04 0.19 0.14 -0.04 3.65 3.89 3h2uB1 GLY 68 H -0.03 0.17 0.16 -0.55 8.43 8.18 3h2uB1 GLY 68 HA2 -0.04 0.16 0.31 -0.51 4.01 3.93 3h2uB1 GLY 68 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 3h2uB1 ASP 69 H -0.02 0.00 -0.48 -0.55 8.40 7.35 3h2uB1 ASP 69 HA -0.02 0.23 0.80 -0.75 4.63 4.89 3h2uB1 ASP 69 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.77 3h2uB1 ASP 69 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.60 3h2uB1 VAL 70 H -0.04 0.69 -0.34 -0.55 8.24 8.00 3h2uB1 VAL 70 HA -0.03 -0.03 0.38 -0.75 4.13 3.70 3h2uB1 VAL 70 HB -0.05 0.08 0.05 -0.04 2.12 2.16 3h2uB1 VAL 70 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.66 3h2uB1 VAL 70 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.78 3h2uB1 THR 71 H -0.03 0.09 0.19 -0.55 8.28 7.98 3h2uB1 THR 71 HA -0.04 0.29 0.93 -0.75 4.39 4.82 3h2uB1 THR 71 HB -0.03 -0.02 0.13 -0.04 4.32 4.35 3h2uB1 THR 71 HG23 -0.02 0.07 -0.05 -0.04 1.22 1.17 3h2uB1 ASN 72 H -0.04 0.24 0.13 -0.55 8.53 8.32 3h2uB1 ASN 72 HA 0.03 0.08 0.36 -0.75 4.76 4.48 3h2uB1 ASN 72 HB2 -0.08 -0.00 0.15 -0.04 2.88 2.91 3h2uB1 ASN 72 HB3 -0.06 0.07 0.01 -0.04 2.79 2.77 3h2uB1 ASN 72 HD21 -0.06 0.05 0.09 -0.04 7.03 7.07 3h2uB1 ASN 72 HD22 -0.04 -0.02 0.13 -0.04 7.74 7.76 3h2uB1 GLN 73 H -0.06 0.13 -0.13 -0.55 8.47 7.86 3h2uB1 GLN 73 HA -0.09 0.09 0.32 -0.75 4.36 3.92 3h2uB1 GLN 73 HB2 -0.06 0.01 0.09 -0.04 2.15 2.15 3h2uB1 GLN 73 HB3 -0.03 -0.00 -0.01 -0.04 2.02 1.94 3h2uB1 GLN 73 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 3h2uB1 GLN 73 HG3 -0.02 0.03 -0.11 -0.04 2.39 2.25 3h2uB1 GLN 73 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.95 3h2uB1 GLN 73 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 3h2uB1 GLU 74 H -0.01 0.18 -0.51 -0.55 8.60 7.71 3h2uB1 GLU 74 HA -0.01 0.06 0.33 -0.75 4.29 3.92 3h2uB1 GLU 74 HB2 -0.03 0.18 0.20 -0.04 2.09 2.41 3h2uB1 GLU 74 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.91 3h2uB1 GLU 74 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 3h2uB1 GLU 74 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 3h2uB1 VAL 75 H 0.02 0.33 -0.14 -0.55 8.24 7.90 3h2uB1 VAL 75 HA -0.09 0.07 0.43 -0.75 4.13 3.78 3h2uB1 VAL 75 HB 0.02 0.02 0.03 -0.04 2.12 2.15 3h2uB1 VAL 75 HG13 -0.14 -0.00 -0.17 -0.04 0.97 0.62 3h2uB1 VAL 75 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 3h2uB1 HIS 76 H 0.26 0.61 -0.05 -0.55 8.41 8.69 3h2uB1 HIS 76 HA -0.02 0.04 0.26 -0.75 4.63 4.15 3h2uB1 HIS 76 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 3h2uB1 HIS 76 HB3 -0.01 0.03 -0.03 -0.04 3.20 3.14 3h2uB1 HIS 76 HD2 0.00 0.05 -0.06 -0.04 6.97 6.92 3h2uB1 HIS 76 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.58 3h2uB1 ASP 77 H 0.06 0.54 -0.30 -0.55 8.40 8.15 3h2uB1 ASP 77 HA 0.04 0.01 0.34 -0.75 4.63 4.27 3h2uB1 ASP 77 HB2 0.00 0.09 0.14 -0.04 2.71 2.90 3h2uB1 ASP 77 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.61 3h2uB1 LEU 78 H -0.05 0.51 -0.09 -0.55 8.37 8.20 3h2uB1 LEU 78 HA -0.08 -0.01 0.39 -0.75 4.35 3.89 3h2uB1 LEU 78 HB2 -0.16 0.01 0.14 -0.04 1.64 1.59 3h2uB1 LEU 78 HB3 -0.22 0.11 0.14 -0.04 1.64 1.63 3h2uB1 LEU 78 HG -1.05 0.01 -0.22 -0.04 1.64 0.34 3h2uB1 LEU 78 HD13 -0.28 -0.01 0.01 -0.04 0.93 0.61 3h2uB1 LEU 78 HD23 -0.37 -0.02 -0.11 -0.04 0.89 0.35 3h2uB1 LEU 79 H -0.07 0.48 -0.50 -0.55 8.37 7.73 3h2uB1 LEU 79 HA 0.15 0.15 0.78 -0.75 4.35 4.68 3h2uB1 LEU 79 HB2 -0.07 0.04 -0.00 -0.04 1.64 1.57 3h2uB1 LEU 79 HB3 0.02 -0.11 0.05 -0.04 1.64 1.56 3h2uB1 LEU 79 HG -0.26 0.05 -0.17 -0.04 1.64 1.21 3h2uB1 LEU 79 HD13 -0.16 -0.03 -0.17 -0.04 0.93 0.53 3h2uB1 LEU 79 HD23 -0.38 0.02 -0.19 -0.04 0.89 0.30 3h2uB1 SER 80 H 0.10 0.53 -0.35 -0.55 8.46 8.19 3h2uB1 SER 80 HA 0.08 0.10 0.42 -0.75 4.49 4.34 3h2uB1 SER 80 HB2 0.05 -0.10 0.11 -0.04 3.95 3.96 3h2uB1 SER 80 HB3 0.06 0.03 0.18 -0.04 3.93 4.15 3h2uB1 ASP 81 H 0.16 0.14 -0.23 -0.55 8.40 7.92 3h2uB1 ASP 81 HA -0.08 0.09 0.56 -0.75 4.63 4.45 3h2uB1 ASP 81 HB2 -0.30 0.02 -0.05 -0.04 2.71 2.35 3h2uB1 ASP 81 HB3 -0.34 -0.04 0.09 -0.04 2.70 2.37 3h2uB1 TYR 82 H 0.21 0.45 -0.45 -0.55 8.29 7.95 3h2uB1 TYR 82 HA 0.03 0.15 0.96 -0.75 4.56 4.94 3h2uB1 TYR 82 HB2 0.03 0.14 -0.08 -0.04 3.06 3.11 3h2uB1 TYR 82 HB3 0.03 -0.14 -0.01 -0.04 2.98 2.81 3h2uB1 TYR 82 HD2 0.08 -0.08 -0.10 -0.04 7.15 7.02 3h2uB1 TYR 82 HE2 0.15 0.00 -0.09 -0.04 6.85 6.87 3h2uB1 GLU 83 H 0.14 0.04 0.14 -0.55 8.60 8.36 3h2uB1 GLU 83 HA 0.06 0.21 0.77 -0.75 4.29 4.59 3h2uB1 GLU 83 HB2 0.06 -0.08 0.20 -0.04 2.09 2.22 3h2uB1 GLU 83 HB3 0.06 -0.01 0.05 -0.04 1.99 2.04 3h2uB1 GLU 83 HG2 0.04 0.05 -0.00 -0.04 2.34 2.38 3h2uB1 GLU 83 HG3 0.04 0.09 -0.04 -0.04 2.34 2.38 3h2uB1 LEU 84 H 0.05 0.27 0.10 -0.55 8.37 8.25 3h2uB1 LEU 84 HA 0.03 0.09 0.66 -0.75 4.35 4.38 3h2uB1 LEU 84 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.62 3h2uB1 LEU 84 HB3 -0.08 -0.06 -0.19 -0.04 1.64 1.27 3h2uB1 LEU 84 HG -0.06 0.11 -0.07 -0.04 1.64 1.58 3h2uB1 LEU 84 HD13 -0.48 -0.01 -0.18 -0.04 0.93 0.21 3h2uB1 LEU 84 HD23 -0.01 -0.03 -0.31 -0.04 0.89 0.51 3h2uB1 LYS 85 H 0.07 0.89 0.38 -0.55 8.42 9.21 3h2uB1 LYS 85 HA 0.08 0.15 0.79 -0.75 4.32 4.58 3h2uB1 LYS 85 HB2 0.08 0.11 -0.09 -0.04 1.87 1.93 3h2uB1 LYS 85 HB3 0.08 -0.05 0.01 -0.04 1.79 1.79 3h2uB1 LYS 85 HG2 0.06 -0.07 -0.32 -0.04 1.46 1.09 3h2uB1 LYS 85 HG3 0.05 0.05 -0.08 -0.04 1.46 1.44 3h2uB1 LYS 85 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 3h2uB1 LYS 85 HD3 0.06 0.04 0.05 -0.04 1.68 1.79 3h2uB1 LYS 85 HE2 0.05 0.04 -0.12 -0.04 2.99 2.91 3h2uB1 LYS 85 HE3 0.04 -0.04 -0.12 -0.04 2.99 2.84 3h2uB1 TYR 86 H 0.13 0.34 0.22 -0.55 8.29 8.43 3h2uB1 TYR 86 HA 0.06 0.13 0.71 -0.75 4.56 4.72 3h2uB1 TYR 86 HB2 0.05 0.13 -0.19 -0.04 3.06 3.01 3h2uB1 TYR 86 HB3 0.06 -0.09 0.01 -0.04 2.98 2.91 3h2uB1 TYR 86 HD2 0.09 0.00 -0.12 -0.04 7.15 7.08 3h2uB1 TYR 86 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.83 3h2uB1 CYS 87 H -0.43 0.25 0.12 -0.55 8.50 7.88 3h2uB1 CYS 87 HA -0.17 0.30 1.03 -0.75 4.58 4.99 3h2uB1 CYS 87 HB2 -0.29 0.02 -0.26 -0.04 2.97 2.40 3h2uB1 CYS 87 HB3 -0.01 -0.03 0.05 -0.04 2.97 2.94 3h2uB1 PHE 88 H 0.00 0.81 0.29 -0.55 8.34 8.89 3h2uB1 PHE 88 HA -0.10 0.16 0.95 -0.75 4.62 4.87 3h2uB1 PHE 88 HB2 -0.18 0.04 -0.01 -0.04 3.15 2.96 3h2uB1 PHE 88 HB3 0.09 0.00 0.15 -0.04 3.06 3.27 3h2uB1 PHE 88 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.22 3h2uB1 PHE 88 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.29 3h2uB1 PHE 88 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.26 3h2uB1 VAL 89 H -0.63 0.19 0.11 -0.55 8.24 7.36 3h2uB1 VAL 89 HA -0.21 0.21 1.00 -0.75 4.13 4.38 3h2uB1 VAL 89 HB -0.24 -0.05 0.09 -0.04 2.12 1.88 3h2uB1 VAL 89 HG13 -0.13 0.02 -0.38 -0.04 0.97 0.44 3h2uB1 VAL 89 HG23 -0.10 -0.01 -0.22 -0.04 0.95 0.58 3h2uB1 ASP 90 H -0.02 0.58 0.24 -0.55 8.40 8.65 3h2uB1 ASP 90 HA -0.02 0.10 0.72 -0.75 4.63 4.67 3h2uB1 ASP 90 HB2 0.51 0.06 0.08 -0.04 2.71 3.32 3h2uB1 ASP 90 HB3 0.20 -0.03 0.25 -0.04 2.70 3.08 3h2uB1 LYS 91 H -0.05 0.33 0.13 -0.55 8.42 8.28 3h2uB1 LYS 91 HA -0.03 0.09 0.36 -0.75 4.32 3.99 3h2uB1 LYS 91 HB2 -0.00 -0.03 0.18 -0.04 1.87 1.98 3h2uB1 LYS 91 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 3h2uB1 LYS 91 HG2 -0.04 0.08 -0.00 -0.04 1.46 1.46 3h2uB1 LYS 91 HG3 -0.08 -0.08 -0.04 -0.04 1.46 1.22 3h2uB1 LYS 91 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 3h2uB1 LYS 91 HD3 -0.02 0.15 0.03 -0.04 1.68 1.79 3h2uB1 LYS 91 HE2 -0.06 -0.06 0.05 -0.04 2.99 2.89 3h2uB1 LYS 91 HE3 -0.04 -0.05 0.07 -0.04 2.99 2.93 3h2uB1 TYR 92 H 0.18 0.04 -0.18 -0.55 8.29 7.77 3h2uB1 TYR 92 HA 0.01 0.14 0.37 -0.75 4.56 4.33 3h2uB1 TYR 92 HB2 0.02 0.01 0.08 -0.04 3.06 3.13 3h2uB1 TYR 92 HB3 0.04 -0.06 0.05 -0.04 2.98 2.97 3h2uB1 TYR 92 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 3h2uB1 TYR 92 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 3h2uB1 LYS 93 H 0.03 0.27 -0.35 -0.55 8.42 7.82 3h2uB1 LYS 93 HA -0.27 0.23 0.90 -0.75 4.32 4.42 3h2uB1 LYS 93 HB2 0.09 -0.03 0.05 -0.04 1.87 1.94 3h2uB1 LYS 93 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 3h2uB1 LYS 93 HG2 0.20 0.04 -0.29 -0.04 1.46 1.37 3h2uB1 LYS 93 HG3 0.26 -0.06 -0.06 -0.04 1.46 1.56 3h2uB1 LYS 93 HD2 0.22 0.00 -0.04 -0.04 1.69 1.83 3h2uB1 LYS 93 HD3 0.18 -0.02 -0.03 -0.04 1.68 1.77 3h2uB1 LYS 93 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 3h2uB1 LYS 93 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 3h2uB1 GLY 94 H -0.05 0.31 -0.01 -0.55 8.43 8.13 3h2uB1 GLY 94 HA2 -0.07 0.05 0.17 -0.51 4.01 3.65 3h2uB1 GLY 94 HA3 -0.08 0.12 0.35 -0.51 4.01 3.90 3h2uB1 THR 95 H -0.05 0.21 -0.04 -0.55 8.28 7.85 3h2uB1 THR 95 HA -0.15 0.52 1.15 -0.75 4.39 5.16 3h2uB1 THR 95 HB -0.37 0.02 -0.04 -0.04 4.32 3.90 3h2uB1 THR 95 HG23 -0.07 0.00 -0.22 -0.04 1.22 0.90 3h2uB1 ALA 96 H -0.26 0.49 0.31 -0.55 8.40 8.40 3h2uB1 ALA 96 HA -0.08 0.15 1.02 -0.75 4.34 4.68 3h2uB1 ALA 96 HB3 -0.11 -0.00 -0.11 -0.04 1.41 1.14 3h2uB1 PHE 97 H 0.40 0.75 0.34 -0.55 8.34 9.28 3h2uB1 PHE 97 HA 0.07 0.26 0.98 -0.75 4.62 5.18 3h2uB1 PHE 97 HB2 0.30 -0.07 0.24 -0.04 3.15 3.57 3h2uB1 PHE 97 HB3 0.19 0.04 0.08 -0.04 3.06 3.34 3h2uB1 PHE 97 HD2 0.16 0.14 0.06 -0.04 7.28 7.60 3h2uB1 PHE 97 HE2 0.12 -0.02 -0.06 -0.04 7.38 7.39 3h2uB1 PHE 97 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 3h2uB1 VAL 98 H 0.08 0.64 0.31 -0.55 8.24 8.72 3h2uB1 VAL 98 HA 0.08 0.33 1.07 -0.75 4.13 4.85 3h2uB1 VAL 98 HB -0.03 -0.03 0.02 -0.04 2.12 2.04 3h2uB1 VAL 98 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.61 3h2uB1 VAL 98 HG23 -0.09 -0.00 -0.32 -0.04 0.95 0.50 3h2uB1 THR 99 H 0.17 0.73 0.37 -0.55 8.28 9.00 3h2uB1 THR 99 HA 0.09 0.20 1.01 -0.75 4.39 4.94 3h2uB1 THR 99 HB 0.18 -0.14 0.18 -0.04 4.32 4.50 3h2uB1 THR 99 HG23 0.06 0.05 -0.08 -0.04 1.22 1.21 3h2uB1 LEU 100 H 0.04 0.61 0.30 -0.55 8.37 8.77 3h2uB1 LEU 100 HA 0.05 0.22 0.93 -0.75 4.35 4.80 3h2uB1 LEU 100 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 3h2uB1 LEU 100 HB3 0.08 -0.15 0.16 -0.04 1.64 1.69 3h2uB1 LEU 100 HG -0.03 0.02 -0.16 -0.04 1.64 1.44 3h2uB1 LEU 100 HD13 -0.12 -0.02 -0.27 -0.04 0.93 0.48 3h2uB1 LEU 100 HD23 0.01 0.00 -0.25 -0.04 0.89 0.61 3h2uB1 LEU 101 H 0.08 0.23 0.28 -0.55 8.37 8.41 3h2uB1 LEU 101 HA 0.05 0.09 0.40 -0.75 4.35 4.13 3h2uB1 LEU 101 HB2 0.05 0.03 0.19 -0.04 1.64 1.87 3h2uB1 LEU 101 HB3 0.06 -0.12 0.19 -0.04 1.64 1.72 3h2uB1 LEU 101 HG 0.03 -0.00 -0.19 -0.04 1.64 1.44 3h2uB1 LEU 101 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 3h2uB1 LEU 101 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 3h2uB1 ASN 102 H 0.05 0.07 -0.02 -0.55 8.53 8.08 3h2uB1 ASN 102 HA 0.02 0.27 0.53 -0.75 4.76 4.83 3h2uB1 ASN 102 HB2 0.01 -0.02 0.13 -0.04 2.88 2.95 3h2uB1 ASN 102 HB3 0.02 0.25 -0.23 -0.04 2.79 2.79 3h2uB1 ASN 102 HD21 0.02 0.03 -0.04 -0.04 7.03 7.01 3h2uB1 ASN 102 HD22 0.02 0.13 -0.10 -0.04 7.74 7.75 3h2uB1 GLY 103 H -0.01 0.27 0.07 -0.55 8.43 8.22 3h2uB1 GLY 103 HA2 -0.01 0.26 0.26 -0.51 4.01 4.01 3h2uB1 GLY 103 HA3 -0.02 0.19 0.28 -0.51 4.01 3.95 3h2uB1 GLU 104 H 0.01 0.08 -0.25 -0.55 8.60 7.90 3h2uB1 GLU 104 HA 0.01 0.14 0.51 -0.75 4.29 4.20 3h2uB1 GLU 104 HB2 0.02 -0.05 0.07 -0.04 2.09 2.10 3h2uB1 GLU 104 HB3 0.02 0.06 0.02 -0.04 1.99 2.06 3h2uB1 GLU 104 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 3h2uB1 GLU 104 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 3h2uB1 GLN 105 H 0.06 0.13 -0.16 -0.55 8.47 7.95 3h2uB1 GLN 105 HA 0.22 0.11 0.41 -0.75 4.36 4.35 3h2uB1 GLN 105 HB2 0.10 -0.01 0.20 -0.04 2.15 2.40 3h2uB1 GLN 105 HB3 0.26 0.03 0.02 -0.04 2.02 2.28 3h2uB1 GLN 105 HG2 0.20 0.11 0.05 -0.04 2.40 2.72 3h2uB1 GLN 105 HG3 0.09 -0.03 0.04 -0.04 2.39 2.45 3h2uB1 GLN 105 HE21 0.05 0.05 0.09 -0.04 6.97 7.12 3h2uB1 GLN 105 HE22 0.05 0.04 0.04 -0.04 7.69 7.77 3h2uB1 ALA 106 H 0.02 0.43 -0.04 -0.55 8.40 8.27 3h2uB1 ALA 106 HA -0.05 0.01 0.39 -0.75 4.34 3.94 3h2uB1 ALA 106 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 3h2uB1 GLU 107 H -0.00 0.70 -0.11 -0.55 8.60 8.65 3h2uB1 GLU 107 HA -0.02 -0.03 0.29 -0.75 4.29 3.78 3h2uB1 GLU 107 HB2 -0.00 0.21 0.25 -0.04 2.09 2.50 3h2uB1 GLU 107 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 3h2uB1 GLU 107 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 3h2uB1 GLU 107 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 3h2uB1 ALA 108 H 0.06 0.41 -0.24 -0.55 8.40 8.08 3h2uB1 ALA 108 HA 0.04 0.01 0.44 -0.75 4.34 4.07 3h2uB1 ALA 108 HB3 0.23 -0.00 0.09 -0.04 1.41 1.69 3h2uB1 ALA 109 H -0.12 0.60 -0.18 -0.55 8.40 8.16 3h2uB1 ALA 109 HA -0.18 0.04 0.43 -0.75 4.34 3.87 3h2uB1 ALA 109 HB3 -0.31 -0.01 0.03 -0.04 1.41 1.08 3h2uB1 ILE 110 H -0.04 0.64 -0.02 -0.55 8.25 8.29 3h2uB1 ILE 110 HA 0.03 -0.06 0.28 -0.75 4.18 3.68 3h2uB1 ILE 110 HB -0.03 0.09 0.13 -0.04 1.89 2.04 3h2uB1 ILE 110 HG12 -0.03 -0.11 -0.16 -0.04 1.49 1.15 3h2uB1 ILE 110 HG13 -0.04 0.28 -0.18 -0.04 1.21 1.24 3h2uB1 ILE 110 HG23 -0.08 0.05 -0.07 -0.04 0.93 0.79 3h2uB1 ILE 110 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 3h2uB1 ASN 111 H -0.01 0.67 -0.04 -0.55 8.53 8.60 3h2uB1 ASN 111 HA 0.01 0.01 0.39 -0.75 4.76 4.41 3h2uB1 ASN 111 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 3h2uB1 ASN 111 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.74 3h2uB1 ASN 111 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.86 3h2uB1 ASN 111 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 3h2uB1 ALA 112 H -0.08 0.46 -0.16 -0.55 8.40 8.08 3h2uB1 ALA 112 HA -0.19 -0.02 0.46 -0.75 4.34 3.83 3h2uB1 ALA 112 HB3 -0.44 -0.03 0.11 -0.04 1.41 1.01 3h2uB1 PHE 113 H 0.02 0.43 -0.17 -0.55 8.34 8.07 3h2uB1 PHE 113 HA -0.00 0.20 1.06 -0.75 4.62 5.12 3h2uB1 PHE 113 HB2 -0.04 0.04 -0.11 -0.04 3.15 3.01 3h2uB1 PHE 113 HB3 -0.02 -0.13 -0.05 -0.04 3.06 2.82 3h2uB1 PHE 113 HD2 -0.07 -0.03 -0.02 -0.04 7.28 7.12 3h2uB1 PHE 113 HE2 0.01 -0.08 -0.02 -0.04 7.38 7.26 3h2uB1 PHE 113 HZ 0.12 0.02 0.08 -0.04 7.32 7.49 3h2uB1 HIS 114 H 0.16 0.58 0.14 -0.55 8.41 8.74 3h2uB1 HIS 114 HA 0.03 -0.22 0.56 -0.75 4.63 4.25 3h2uB1 HIS 114 HB2 0.01 0.10 0.33 -0.04 3.26 3.65 3h2uB1 HIS 114 HB3 0.00 0.10 0.22 -0.04 3.20 3.47 3h2uB1 HIS 114 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.90 3h2uB1 HIS 114 HE1 -0.01 -0.04 0.07 -0.04 7.75 7.72 3h2uB1 GLN 115 H -0.25 0.64 0.40 -0.55 8.47 8.72 3h2uB1 GLN 115 HA -0.22 0.03 0.40 -0.75 4.36 3.81 3h2uB1 GLN 115 HB2 -0.15 0.32 -0.15 -0.04 2.15 2.13 3h2uB1 GLN 115 HB3 -0.14 -0.08 0.16 -0.04 2.02 1.92 3h2uB1 GLN 115 HG2 -0.61 0.01 0.02 -0.04 2.40 1.78 3h2uB1 GLN 115 HG3 -0.85 -0.04 -0.24 -0.04 2.39 1.23 3h2uB1 GLN 115 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 3h2uB1 GLN 115 HE22 -0.09 -0.01 0.00 -0.04 7.69 7.55 3h2uB1 SER 116 H 0.01 0.46 -0.49 -0.55 8.46 7.88 3h2uB1 SER 116 HA 0.01 0.11 0.73 -0.75 4.49 4.58 3h2uB1 SER 116 HB2 0.11 -0.13 0.18 -0.04 3.95 4.07 3h2uB1 SER 116 HB3 0.09 0.12 0.09 -0.04 3.93 4.18 3h2uB1 ARG 117 H 0.03 0.18 0.18 -0.55 8.46 8.30 3h2uB1 ARG 117 HA -0.01 0.56 1.09 -0.75 4.34 5.22 3h2uB1 ARG 117 HB2 0.01 -0.05 0.08 -0.04 1.90 1.89 3h2uB1 ARG 117 HB3 -0.00 -0.17 -0.18 -0.04 1.80 1.40 3h2uB1 ARG 117 HG2 -0.01 0.11 -0.38 -0.04 1.67 1.35 3h2uB1 ARG 117 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 3h2uB1 ARG 117 HD2 -0.01 -0.08 -0.15 -0.04 3.22 2.94 3h2uB1 ARG 117 HD3 -0.01 0.04 -0.53 -0.04 3.22 2.68 3h2uB1 LEU 118 H -0.02 0.72 0.14 -0.55 8.37 8.67 3h2uB1 LEU 118 HA -0.01 0.15 0.92 -0.75 4.35 4.66 3h2uB1 LEU 118 HB2 -0.04 0.06 -0.10 -0.04 1.64 1.52 3h2uB1 LEU 118 HB3 -0.04 0.03 0.07 -0.04 1.64 1.66 3h2uB1 LEU 118 HG -0.03 -0.03 -0.18 -0.04 1.64 1.36 3h2uB1 LEU 118 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 3h2uB1 LEU 118 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 3h2uB1 ARG 119 H -0.01 0.21 0.08 -0.55 8.46 8.19 3h2uB1 ARG 119 HA -0.01 0.04 0.33 -0.75 4.34 3.95 3h2uB1 ARG 119 HB2 -0.02 0.09 -0.27 -0.04 1.90 1.66 3h2uB1 ARG 119 HB3 -0.01 0.02 0.21 -0.04 1.80 1.97 3h2uB1 ARG 119 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 3h2uB1 ARG 119 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 3h2uB1 ARG 119 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3h2uB1 ARG 119 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 3h2uB1 GLU 120 H -0.01 0.08 -0.29 -0.55 8.60 7.83 3h2uB1 GLU 120 HA -0.01 0.00 0.23 -0.75 4.29 3.76 3h2uB1 GLU 120 HB2 -0.01 0.38 0.12 -0.04 2.09 2.54 3h2uB1 GLU 120 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 3h2uB1 GLU 120 HG2 -0.01 -0.10 -0.26 -0.04 2.34 1.94 3h2uB1 GLU 120 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.23 3h2uB1 ARG 121 H -0.02 0.37 -0.63 -0.55 8.46 7.63 3h2uB1 ARG 121 HA -0.02 0.11 0.73 -0.75 4.34 4.41 3h2uB1 ARG 121 HB2 -0.03 0.16 0.09 -0.04 1.90 2.08 3h2uB1 ARG 121 HB3 -0.03 0.21 -0.13 -0.04 1.80 1.80 3h2uB1 ARG 121 HG2 -0.03 0.10 -0.14 -0.04 1.67 1.56 3h2uB1 ARG 121 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 3h2uB1 ARG 121 HD2 -0.02 -0.00 -0.17 -0.04 3.22 2.99 3h2uB1 ARG 121 HD3 -0.03 0.08 0.00 -0.04 3.22 3.23 3h2uB1 GLU 122 H -0.03 0.16 0.16 -0.55 8.60 8.35 3h2uB1 GLU 122 HA -0.03 0.33 0.85 -0.75 4.29 4.69 3h2uB1 GLU 122 HB2 -0.03 -0.05 0.03 -0.04 2.09 2.00 3h2uB1 GLU 122 HB3 -0.04 -0.06 0.14 -0.04 1.99 1.99 3h2uB1 GLU 122 HG2 -0.08 0.12 -0.18 -0.04 2.34 2.16 3h2uB1 GLU 122 HG3 -0.06 0.10 -0.08 -0.04 2.34 2.26 3h2uB1 LEU 123 H -0.03 0.63 0.22 -0.55 8.37 8.64 3h2uB1 LEU 123 HA -0.03 0.28 0.74 -0.75 4.35 4.58 3h2uB1 LEU 123 HB2 0.01 0.07 -0.02 -0.04 1.64 1.66 3h2uB1 LEU 123 HB3 -0.03 -0.02 -0.09 -0.04 1.64 1.47 3h2uB1 LEU 123 HG -0.02 0.05 -0.19 -0.04 1.64 1.44 3h2uB1 LEU 123 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3h2uB1 LEU 123 HD23 -0.05 0.00 -0.43 -0.04 0.89 0.37 3h2uB1 SER 124 H -0.00 0.69 0.37 -0.55 8.46 8.97 3h2uB1 SER 124 HA 0.13 0.08 0.91 -0.75 4.49 4.85 3h2uB1 SER 124 HB2 0.11 0.03 0.09 -0.04 3.95 4.14 3h2uB1 SER 124 HB3 0.02 0.03 0.16 -0.04 3.93 4.11 3h2uB1 VAL 125 H 0.63 0.19 0.21 -0.55 8.24 8.71 3h2uB1 VAL 125 HA 0.02 0.31 1.05 -0.75 4.13 4.75 3h2uB1 VAL 125 HB 0.15 0.03 0.10 -0.04 2.12 2.35 3h2uB1 VAL 125 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 3h2uB1 VAL 125 HG23 0.10 -0.00 -0.43 -0.04 0.95 0.58 3h2uB1 GLN 126 H -0.04 0.55 0.32 -0.55 8.47 8.76 3h2uB1 GLN 126 HA -0.09 0.06 0.59 -0.75 4.36 4.17 3h2uB1 GLN 126 HB2 -0.06 -0.01 -0.17 -0.04 2.15 1.87 3h2uB1 GLN 126 HB3 -0.07 0.05 -0.02 -0.04 2.02 1.95 3h2uB1 GLN 126 HG2 -0.22 -0.03 0.13 -0.04 2.40 2.24 3h2uB1 GLN 126 HG3 -0.31 0.33 -0.29 -0.04 2.39 2.07 3h2uB1 GLN 126 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 3h2uB1 GLN 126 HE22 -0.24 0.02 0.02 -0.04 7.69 7.45 3h2uB1 LEU 127 H -0.05 0.12 0.15 -0.55 8.37 8.04 3h2uB1 LEU 127 HA -0.02 0.07 0.57 -0.75 4.35 4.22 3h2uB1 LEU 127 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.66 3h2uB1 LEU 127 HB3 -0.02 0.14 0.03 -0.04 1.64 1.75 3h2uB1 LEU 127 HG -0.04 -0.10 0.07 -0.04 1.64 1.53 3h2uB1 LEU 127 HD13 -0.05 -0.00 0.05 -0.04 0.93 0.88 3h2uB1 LEU 127 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3h2uB1 GLN 128 H 0.02 0.41 0.01 -0.55 8.47 8.36 3h2uB1 GLN 128 HA 0.05 0.01 0.23 -0.75 4.36 3.90 3h2uB1 GLN 128 HB2 0.09 -0.10 -0.28 -0.04 2.15 1.82 3h2uB1 GLN 128 HB3 0.09 0.03 -0.11 -0.04 2.02 1.99 3h2uB1 GLN 128 HG2 0.21 0.10 -0.01 -0.04 2.40 2.65 3h2uB1 GLN 128 HG3 0.24 -0.03 -0.02 -0.04 2.39 2.54 3h2uB1 GLN 128 HE21 0.31 -0.05 -0.04 -0.04 6.97 7.16 3h2uB1 GLN 128 HE22 0.31 0.02 -0.02 -0.04 7.69 7.96 3h2uB1 PRO 129 HA 0.05 0.14 0.60 -0.51 4.44 4.71 3h2uB1 PRO 129 HB2 0.06 0.07 -0.01 -0.04 2.28 2.37 3h2uB1 PRO 129 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 3h2uB1 PRO 129 HG2 0.11 0.01 -0.09 -0.04 2.03 2.02 3h2uB1 PRO 129 HG3 0.11 0.02 0.00 -0.04 2.03 2.12 3h2uB1 PRO 129 HD2 0.17 0.02 0.14 -0.04 3.68 3.97 3h2uB1 PRO 129 HD3 0.08 0.14 0.10 -0.04 3.65 3.93 3h2uB1 THR 130 H 0.06 0.12 0.09 -0.55 8.28 8.01 3h2uB1 THR 130 HA 0.08 0.02 0.47 -0.75 4.39 4.21 3h2uB1 THR 130 HB 0.09 -0.03 0.09 -0.04 4.32 4.42 3h2uB1 THR 130 HG23 0.14 0.01 -0.25 -0.04 1.22 1.09 3h2uB1 ASP 131 H 0.10 0.10 0.05 -0.55 8.40 8.10 3h2uB1 ASP 131 HA 0.10 0.20 0.67 -0.75 4.63 4.84 3h2uB1 ASP 131 HB2 0.08 0.10 0.12 -0.04 2.71 2.97 3h2uB1 ASP 131 HB3 0.11 -0.34 0.20 -0.04 2.70 2.63 3h2uB1 ALA 132 H 0.17 0.14 0.02 -0.55 8.40 8.18 3h2uB1 ALA 132 HA 0.52 0.19 0.50 -0.75 4.34 4.80 3h2uB1 ALA 132 HB3 0.20 -0.02 0.03 -0.04 1.41 1.58 3h2uB1 LEU 133 H 0.30 0.56 0.01 -0.55 8.37 8.69 3h2uB1 LEU 133 HA 0.07 0.25 1.05 -0.75 4.35 4.96 3h2uB1 LEU 133 HB2 0.16 -0.08 -0.13 -0.04 1.64 1.55 3h2uB1 LEU 133 HB3 0.19 -0.00 0.12 -0.04 1.64 1.90 3h2uB1 LEU 133 HG 0.14 -0.05 -0.11 -0.04 1.64 1.58 3h2uB1 LEU 133 HD13 0.24 -0.00 -0.14 -0.04 0.93 0.99 3h2uB1 LEU 133 HD23 0.15 0.03 -0.17 -0.04 0.89 0.86 3h2uB1 LEU 134 H -0.07 0.80 0.36 -0.55 8.37 8.91 3h2uB1 LEU 134 HA -0.31 0.16 0.91 -0.75 4.35 4.36 3h2uB1 LEU 134 HB2 -0.16 -0.01 0.04 -0.04 1.64 1.48 3h2uB1 LEU 134 HB3 -0.30 0.00 -0.10 -0.04 1.64 1.20 3h2uB1 LEU 134 HG -0.31 -0.02 -0.12 -0.04 1.64 1.14 3h2uB1 LEU 134 HD13 -0.37 0.04 -0.07 -0.04 0.93 0.49 3h2uB1 LEU 134 HD23 -1.32 0.01 -0.22 -0.04 0.89 -0.68 3h2uB1 CYS 135 H -0.21 0.54 0.31 -0.55 8.50 8.59 3h2uB1 CYS 135 HA -0.62 0.29 1.09 -0.75 4.58 4.58 3h2uB1 CYS 135 HB2 -0.31 -0.00 -0.06 -0.04 2.97 2.56 3h2uB1 CYS 135 HB3 0.06 -0.03 0.16 -0.04 2.97 3.12 3h2uB1 VAL 136 H -0.16 0.42 0.16 -0.55 8.24 8.12 3h2uB1 VAL 136 HA -0.09 0.29 0.96 -0.75 4.13 4.53 3h2uB1 VAL 136 HB 0.25 -0.10 0.05 -0.04 2.12 2.28 3h2uB1 VAL 136 HG13 0.04 0.03 -0.10 -0.04 0.97 0.89 3h2uB1 VAL 136 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 3h2uB1 ALA 137 H 0.01 0.73 0.37 -0.55 8.40 8.96 3h2uB1 ALA 137 HA 0.06 0.21 1.11 -0.75 4.34 4.97 3h2uB1 ALA 137 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 3h2uB1 ASN 138 H 0.08 0.22 0.16 -0.55 8.53 8.44 3h2uB1 ASN 138 HA 0.04 0.04 0.33 -0.75 4.76 4.41 3h2uB1 ASN 138 HB2 0.01 -0.11 -0.08 -0.04 2.88 2.66 3h2uB1 ASN 138 HB3 0.03 0.17 0.31 -0.04 2.79 3.25 3h2uB1 ASN 138 HD21 -0.03 -0.11 0.06 -0.04 7.03 6.91 3h2uB1 ASN 138 HD22 -0.01 0.63 0.17 -0.04 7.74 8.48 3h2uB1 LEU 139 H 0.02 0.54 -0.12 -0.55 8.37 8.27 3h2uB1 LEU 139 HA 0.02 0.09 0.25 -0.75 4.35 3.95 3h2uB1 LEU 139 HB2 -0.07 -0.13 -0.30 -0.04 1.64 1.11 3h2uB1 LEU 139 HB3 -0.01 -0.01 -0.11 -0.04 1.64 1.46 3h2uB1 LEU 139 HG -0.01 0.06 -0.31 -0.04 1.64 1.33 3h2uB1 LEU 139 HD13 -0.33 -0.06 -0.40 -0.04 0.93 0.10 3h2uB1 LEU 139 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.80 3h2uB1 PRO 140 HA 0.01 0.21 0.52 -0.51 4.44 4.67 3h2uB1 PRO 140 HB2 0.01 -0.20 0.07 -0.04 2.28 2.12 3h2uB1 PRO 140 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 3h2uB1 PRO 140 HG2 0.02 -0.05 -0.08 -0.04 2.03 1.88 3h2uB1 PRO 140 HG3 0.01 0.18 0.01 -0.04 2.03 2.19 3h2uB1 PRO 140 HD2 0.03 -0.00 0.11 -0.04 3.68 3.78 3h2uB1 PRO 140 HD3 0.02 0.27 0.09 -0.04 3.65 3.99 3h2uB1 PRO 141 HA -0.01 0.04 0.30 -0.51 4.44 4.27 3h2uB1 PRO 141 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 3h2uB1 PRO 141 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 3h2uB1 PRO 141 HG2 0.02 0.04 0.05 -0.04 2.03 2.11 3h2uB1 PRO 141 HG3 0.04 0.09 0.05 -0.04 2.03 2.16 3h2uB1 PRO 141 HD2 0.01 0.03 0.18 -0.04 3.68 3.87 3h2uB1 PRO 141 HD3 0.02 0.28 0.22 -0.04 3.65 4.12 3h2uB1 SER 142 H 0.01 0.02 -0.50 -0.55 8.46 7.43 3h2uB1 SER 142 HA 0.01 0.15 0.59 -0.75 4.49 4.49 3h2uB1 SER 142 HB2 0.01 -0.02 0.02 -0.04 3.95 3.91 3h2uB1 SER 142 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 3h2uB1 LEU 143 H 0.00 0.36 -0.28 -0.55 8.37 7.91 3h2uB1 LEU 143 HA 0.02 -0.07 0.41 -0.75 4.35 3.96 3h2uB1 LEU 143 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 3h2uB1 LEU 143 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.53 3h2uB1 LEU 143 HG 0.07 -0.01 -0.17 -0.04 1.64 1.49 3h2uB1 LEU 143 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 3h2uB1 LEU 143 HD23 0.14 0.02 -0.19 -0.04 0.89 0.81 3h2uB1 THR 144 H 0.03 0.03 0.20 -0.55 8.28 7.99 3h2uB1 THR 144 HA 0.05 0.27 0.67 -0.75 4.39 4.62 3h2uB1 THR 144 HB 0.03 -0.07 0.20 -0.04 4.32 4.43 3h2uB1 THR 144 HG23 0.02 0.07 0.09 -0.04 1.22 1.36 3h2uB1 GLN 145 H 0.07 0.22 0.18 -0.55 8.47 8.39 3h2uB1 GLN 145 HA 0.08 0.12 0.39 -0.75 4.36 4.18 3h2uB1 GLN 145 HB2 0.12 0.05 0.14 -0.04 2.15 2.41 3h2uB1 GLN 145 HB3 0.01 -0.01 0.17 -0.04 2.02 2.16 3h2uB1 GLN 145 HG2 -0.27 0.06 0.02 -0.04 2.40 2.16 3h2uB1 GLN 145 HG3 -0.06 0.01 -0.24 -0.04 2.39 2.06 3h2uB1 GLN 145 HE21 0.27 0.11 -0.16 -0.04 6.97 7.15 3h2uB1 GLN 145 HE22 0.13 -0.03 -0.05 -0.04 7.69 7.69 3h2uB1 GLN 146 H 0.03 0.08 -0.10 -0.55 8.47 7.94 3h2uB1 GLN 146 HA 0.03 0.14 0.45 -0.75 4.36 4.23 3h2uB1 GLN 146 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 3h2uB1 GLN 146 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 3h2uB1 GLN 146 HG2 0.01 0.00 -0.09 -0.04 2.40 2.28 3h2uB1 GLN 146 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 3h2uB1 GLN 146 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 3h2uB1 GLN 146 HE22 0.01 -0.01 0.00 -0.04 7.69 7.64 3h2uB1 GLN 147 H 0.05 0.03 -0.33 -0.55 8.47 7.67 3h2uB1 GLN 147 HA 0.02 0.11 0.46 -0.75 4.36 4.20 3h2uB1 GLN 147 HB2 0.06 0.05 0.08 -0.04 2.15 2.29 3h2uB1 GLN 147 HB3 0.04 0.08 -0.02 -0.04 2.02 2.09 3h2uB1 GLN 147 HG2 0.02 0.08 0.02 -0.04 2.40 2.48 3h2uB1 GLN 147 HG3 0.03 -0.11 0.02 -0.04 2.39 2.28 3h2uB1 GLN 147 HE21 0.01 0.06 -0.00 -0.04 6.97 7.00 3h2uB1 GLN 147 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 3h2uB1 PHE 148 H 0.18 0.45 -0.34 -0.55 8.34 8.08 3h2uB1 PHE 148 HA -0.02 0.08 0.35 -0.75 4.62 4.28 3h2uB1 PHE 148 HB2 -0.05 0.07 -0.07 -0.04 3.15 3.07 3h2uB1 PHE 148 HB3 -0.04 0.11 0.05 -0.04 3.06 3.14 3h2uB1 PHE 148 HD2 -0.05 0.01 -0.20 -0.04 7.28 7.00 3h2uB1 PHE 148 HE2 -0.12 0.06 -0.20 -0.04 7.38 7.08 3h2uB1 PHE 148 HZ -0.17 -0.02 -0.43 -0.04 7.32 6.66 3h2uB1 GLU 149 H 0.06 0.43 -0.17 -0.55 8.60 8.37 3h2uB1 GLU 149 HA -0.20 0.04 0.30 -0.75 4.29 3.67 3h2uB1 GLU 149 HB2 0.03 0.08 0.14 -0.04 2.09 2.30 3h2uB1 GLU 149 HB3 -0.01 0.05 0.04 -0.04 1.99 2.02 3h2uB1 GLU 149 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.24 3h2uB1 GLU 149 HG3 0.03 0.01 -0.01 -0.04 2.34 2.34 3h2uB1 GLU 150 H -0.03 0.45 -0.29 -0.55 8.60 8.18 3h2uB1 GLU 150 HA -0.06 0.00 0.33 -0.75 4.29 3.81 3h2uB1 GLU 150 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 3h2uB1 GLU 150 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 3h2uB1 GLU 150 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 3h2uB1 GLU 150 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 3h2uB1 LEU 151 H -0.09 0.31 -0.54 -0.55 8.37 7.50 3h2uB1 LEU 151 HA -0.03 0.03 0.32 -0.75 4.35 3.92 3h2uB1 LEU 151 HB2 0.01 -0.00 0.06 -0.04 1.64 1.66 3h2uB1 LEU 151 HB3 -0.14 0.20 0.13 -0.04 1.64 1.80 3h2uB1 LEU 151 HG 0.01 0.00 -0.36 -0.04 1.64 1.25 3h2uB1 LEU 151 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3h2uB1 LEU 151 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.77 3h2uB1 VAL 152 H -0.19 0.31 -0.27 -0.55 8.24 7.53 3h2uB1 VAL 152 HA 0.20 0.10 0.46 -0.75 4.13 4.13 3h2uB1 VAL 152 HB -0.59 0.28 0.05 -0.04 2.12 1.82 3h2uB1 VAL 152 HG13 -0.32 -0.02 -0.19 -0.04 0.97 0.39 3h2uB1 VAL 152 HG23 -0.36 -0.03 -0.17 -0.04 0.95 0.36 3h2uB1 ARG 153 H -0.11 0.40 -0.09 -0.55 8.46 8.11 3h2uB1 ARG 153 HA 0.01 0.06 0.52 -0.75 4.34 4.18 3h2uB1 ARG 153 HB2 -0.05 -0.13 0.07 -0.04 1.90 1.76 3h2uB1 ARG 153 HB3 -0.08 0.39 0.12 -0.04 1.80 2.18 3h2uB1 ARG 153 HG2 -0.11 0.15 -0.07 -0.04 1.67 1.60 3h2uB1 ARG 153 HG3 -0.07 -0.09 -0.32 -0.04 1.67 1.15 3h2uB1 ARG 153 HD2 -0.04 -0.08 -0.09 -0.04 3.22 2.97 3h2uB1 ARG 153 HD3 -0.05 -0.02 -0.23 -0.04 3.22 2.88 3h2uB1 PRO 154 HA -0.20 0.04 0.41 -0.51 4.44 4.17 3h2uB1 PRO 154 HB2 -0.65 0.01 -0.12 -0.04 2.28 1.48 3h2uB1 PRO 154 HB3 -0.30 -0.01 0.05 -0.04 2.02 1.71 3h2uB1 PRO 154 HG2 -1.31 0.05 -0.09 -0.04 2.03 0.64 3h2uB1 PRO 154 HG3 -0.39 0.08 -0.02 -0.04 2.03 1.67 3h2uB1 PRO 154 HD2 -0.24 0.02 -0.50 -0.04 3.68 2.92 3h2uB1 PRO 154 HD3 -0.20 0.20 -0.00 -0.04 3.65 3.61 3h2uB1 PHE 155 H -0.53 0.25 -0.42 -0.55 8.34 7.08 3h2uB1 PHE 155 HA -0.10 0.05 0.35 -0.75 4.62 4.17 3h2uB1 PHE 155 HB2 -0.38 0.07 -0.04 -0.04 3.15 2.76 3h2uB1 PHE 155 HB3 -0.31 -0.04 0.12 -0.04 3.06 2.79 3h2uB1 PHE 155 HD2 -0.06 0.08 -0.09 -0.04 7.28 7.18 3h2uB1 PHE 155 HE2 -0.06 0.09 -0.03 -0.04 7.38 7.34 3h2uB1 PHE 155 HZ -0.06 0.06 -0.07 -0.04 7.32 7.21 3h2uB1 GLY 156 H 0.03 0.44 -0.57 -0.55 8.43 7.79 3h2uB1 GLY 156 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 3h2uB1 GLY 156 HA3 0.05 -0.02 0.58 -0.51 4.01 4.11 3h2uB1 SER 157 H 0.06 0.03 0.16 -0.55 8.46 8.18 3h2uB1 SER 157 HA 0.04 0.15 0.59 -0.75 4.49 4.51 3h2uB1 SER 157 HB2 0.02 -0.07 0.19 -0.04 3.95 4.05 3h2uB1 SER 157 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 3h2uB1 LEU 158 H -0.00 0.14 0.23 -0.55 8.37 8.19 3h2uB1 LEU 158 HA -0.19 0.18 0.79 -0.75 4.35 4.38 3h2uB1 LEU 158 HB2 -0.06 -0.05 0.07 -0.04 1.64 1.56 3h2uB1 LEU 158 HB3 -0.13 -0.02 -0.11 -0.04 1.64 1.35 3h2uB1 LEU 158 HG -0.13 0.11 -0.06 -0.04 1.64 1.51 3h2uB1 LEU 158 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 3h2uB1 LEU 158 HD23 -0.54 0.04 -0.11 -0.04 0.89 0.24 3h2uB1 GLU 159 H -0.10 0.76 0.30 -0.55 8.60 9.01 3h2uB1 GLU 159 HA -0.00 0.11 0.67 -0.75 4.29 4.32 3h2uB1 GLU 159 HB2 -0.01 -0.01 -0.20 -0.04 2.09 1.83 3h2uB1 GLU 159 HB3 0.01 0.03 -0.18 -0.04 1.99 1.81 3h2uB1 GLU 159 HG2 0.01 -0.07 -0.46 -0.04 2.34 1.78 3h2uB1 GLU 159 HG3 0.02 0.03 -0.22 -0.04 2.34 2.13 3h2uB1 ARG 160 H -0.03 0.24 0.28 -0.55 8.46 8.39 3h2uB1 ARG 160 HA 0.10 0.16 0.59 -0.75 4.34 4.43 3h2uB1 ARG 160 HB2 0.15 -0.11 -0.06 -0.04 1.90 1.84 3h2uB1 ARG 160 HB3 0.32 0.01 -0.15 -0.04 1.80 1.93 3h2uB1 ARG 160 HG2 0.05 0.17 0.06 -0.04 1.67 1.92 3h2uB1 ARG 160 HG3 0.05 -0.15 -0.41 -0.04 1.67 1.11 3h2uB1 ARG 160 HD2 0.09 0.09 -0.13 -0.04 3.22 3.24 3h2uB1 ARG 160 HD3 -0.03 -0.01 -0.35 -0.04 3.22 2.79 3h2uB1 CYS 161 H 0.25 0.23 0.04 -0.55 8.50 8.47 3h2uB1 CYS 161 HA 0.06 0.40 0.94 -0.75 4.58 5.23 3h2uB1 CYS 161 HB2 -0.05 0.04 -0.18 -0.04 2.97 2.74 3h2uB1 CYS 161 HB3 0.09 -0.04 0.03 -0.04 2.97 3.01 3h2uB1 PHE 162 H -0.13 0.53 0.28 -0.55 8.34 8.46 3h2uB1 PHE 162 HA 0.17 0.06 0.86 -0.75 4.62 4.96 3h2uB1 PHE 162 HB2 0.10 0.08 0.08 -0.04 3.15 3.37 3h2uB1 PHE 162 HB3 0.17 0.03 -0.18 -0.04 3.06 3.05 3h2uB1 PHE 162 HD2 0.07 0.04 -0.31 -0.04 7.28 7.04 3h2uB1 PHE 162 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.15 3h2uB1 PHE 162 HZ -0.18 0.01 -0.11 -0.04 7.32 7.00 3h2uB1 LEU 163 H -0.04 0.07 0.15 -0.55 8.37 8.01 3h2uB1 LEU 163 HA -0.64 0.13 0.72 -0.75 4.35 3.81 3h2uB1 LEU 163 HB2 -0.42 -0.10 0.11 -0.04 1.64 1.18 3h2uB1 LEU 163 HB3 -1.01 -0.00 -0.14 -0.04 1.64 0.45 3h2uB1 LEU 163 HG -0.48 0.01 -0.08 -0.04 1.64 1.05 3h2uB1 LEU 163 HD13 -0.92 0.05 -0.24 -0.04 0.93 -0.23 3h2uB1 LEU 163 HD23 -0.11 0.01 -0.31 -0.04 0.89 0.44 3h2uB1 VAL 164 H -0.61 0.64 0.32 -0.55 8.24 8.04 3h2uB1 VAL 164 HA -0.23 0.19 1.06 -0.75 4.13 4.39 3h2uB1 VAL 164 HB -0.90 -0.01 0.11 -0.04 2.12 1.27 3h2uB1 VAL 164 HG13 -0.50 0.03 -0.19 -0.04 0.97 0.27 3h2uB1 VAL 164 HG23 0.17 0.02 -0.18 -0.04 0.95 0.92 3h2uB1 TYR 165 H -0.04 0.18 -0.01 -0.55 8.29 7.87 3h2uB1 TYR 165 HA -0.15 0.23 0.63 -0.75 4.56 4.52 3h2uB1 TYR 165 HB2 -0.03 0.01 -0.21 -0.04 3.06 2.79 3h2uB1 TYR 165 HB3 -0.05 0.01 -0.46 -0.04 2.98 2.44 3h2uB1 TYR 165 HD2 -0.04 -0.00 -0.32 -0.04 7.15 6.74 3h2uB1 TYR 165 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.74 3h2uB1 SER 166 H 0.07 0.49 0.08 -0.55 8.46 8.56 3h2uB1 SER 166 HA 0.08 0.10 0.53 -0.75 4.49 4.44 3h2uB1 SER 166 HB2 0.03 0.13 0.11 -0.04 3.95 4.18 3h2uB1 SER 166 HB3 0.04 0.05 0.18 -0.04 3.93 4.15 3h2uB1 GLU 167 H -0.02 0.14 0.14 -0.55 8.60 8.32 3h2uB1 GLU 167 HA 0.01 0.13 0.29 -0.75 4.29 3.97 3h2uB1 GLU 167 HB2 -0.07 -0.07 0.12 -0.04 2.09 2.03 3h2uB1 GLU 167 HB3 -0.04 0.04 0.02 -0.04 1.99 1.98 3h2uB1 GLU 167 HG2 -0.10 0.04 0.07 -0.04 2.34 2.31 3h2uB1 GLU 167 HG3 -0.19 -0.02 0.04 -0.04 2.34 2.14 3h2uB1 ARG 168 H -0.01 -0.04 -0.19 -0.55 8.46 7.67 3h2uB1 ARG 168 HA -0.01 0.17 0.48 -0.75 4.34 4.22 3h2uB1 ARG 168 HB2 0.00 0.06 0.02 -0.04 1.90 1.93 3h2uB1 ARG 168 HB3 -0.01 0.05 0.03 -0.04 1.80 1.84 3h2uB1 ARG 168 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 3h2uB1 ARG 168 HG3 -0.01 -0.15 0.10 -0.04 1.67 1.57 3h2uB1 ARG 168 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 3h2uB1 ARG 168 HD3 0.01 0.00 0.03 -0.04 3.22 3.23 3h2uB1 THR 169 H 0.01 0.01 0.02 -0.55 8.28 7.77 3h2uB1 THR 169 HA -0.00 0.15 0.43 -0.75 4.39 4.21 3h2uB1 THR 169 HB 0.01 0.10 0.08 -0.04 4.32 4.47 3h2uB1 THR 169 HG23 0.02 -0.00 0.07 -0.04 1.22 1.27 3h2uB1 GLY 170 H 0.00 0.21 -0.31 -0.55 8.43 7.79 3h2uB1 GLY 170 HA2 -0.07 0.11 0.20 -0.51 4.01 3.74 3h2uB1 GLY 170 HA3 -0.08 0.10 0.55 -0.51 4.01 4.06 3h2uB1 GLN 171 H 0.03 -0.04 -0.20 -0.55 8.47 7.71 3h2uB1 GLN 171 HA 0.06 0.15 0.65 -0.75 4.36 4.46 3h2uB1 GLN 171 HB2 0.04 -0.08 0.02 -0.04 2.15 2.08 3h2uB1 GLN 171 HB3 0.04 0.15 -0.01 -0.04 2.02 2.17 3h2uB1 GLN 171 HG2 0.01 0.00 -0.20 -0.04 2.40 2.17 3h2uB1 GLN 171 HG3 0.02 0.02 -0.03 -0.04 2.39 2.36 3h2uB1 GLN 171 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 3h2uB1 GLN 171 HE22 0.03 0.07 0.01 -0.04 7.69 7.76 3h2uB1 SER 172 H 0.14 0.18 0.17 -0.55 8.46 8.40 3h2uB1 SER 172 HA -0.16 0.00 0.24 -0.75 4.49 3.82 3h2uB1 SER 172 HB2 -0.11 -0.03 0.06 -0.04 3.95 3.83 3h2uB1 SER 172 HB3 -0.02 0.28 0.17 -0.04 3.93 4.33 3h2uB1 LYS 173 H -0.42 0.74 0.42 -0.55 8.42 8.61 3h2uB1 LYS 173 HA -0.18 0.12 0.69 -0.75 4.32 4.20 3h2uB1 LYS 173 HB2 -0.95 0.09 0.19 -0.04 1.87 1.17 3h2uB1 LYS 173 HB3 -0.86 -0.05 0.20 -0.04 1.79 1.03 3h2uB1 LYS 173 HG2 -0.31 -0.03 -0.04 -0.04 1.46 1.04 3h2uB1 LYS 173 HG3 -0.36 0.05 -0.31 -0.04 1.46 0.80 3h2uB1 LYS 173 HD2 -0.44 0.00 0.01 -0.04 1.69 1.21 3h2uB1 LYS 173 HD3 -1.26 0.01 0.04 -0.04 1.68 0.42 3h2uB1 LYS 173 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.81 3h2uB1 LYS 173 HE3 0.18 0.07 -0.20 -0.04 2.99 3.00 3h2uB1 GLY 174 H -0.23 0.03 -0.29 -0.55 8.43 7.40 3h2uB1 GLY 174 HA2 -0.07 0.09 0.03 -0.51 4.01 3.55 3h2uB1 GLY 174 HA3 0.04 0.14 0.37 -0.51 4.01 4.05 3h2uB1 TYR 175 H -0.55 0.09 -0.10 -0.55 8.29 7.19 3h2uB1 TYR 175 HA -0.24 0.29 0.71 -0.75 4.56 4.56 3h2uB1 TYR 175 HB2 -0.25 0.12 0.13 -0.04 3.06 3.03 3h2uB1 TYR 175 HB3 -0.12 -0.05 -0.05 -0.04 2.98 2.72 3h2uB1 TYR 175 HD2 -0.18 0.08 -0.23 -0.04 7.15 6.78 3h2uB1 TYR 175 HE2 -0.14 0.06 0.03 -0.04 6.85 6.76 3h2uB1 GLY 176 H -0.26 0.65 0.36 -0.55 8.43 8.63 3h2uB1 GLY 176 HA2 -0.41 0.15 0.69 -0.51 4.01 3.92 3h2uB1 GLY 176 HA3 -1.13 -0.04 0.29 -0.51 4.01 2.61 3h2uB1 PHE 177 H -0.24 0.44 0.27 -0.55 8.34 8.26 3h2uB1 PHE 177 HA -0.12 0.36 1.08 -0.75 4.62 5.18 3h2uB1 PHE 177 HB2 -1.61 -0.05 0.07 -0.04 3.15 1.53 3h2uB1 PHE 177 HB3 -0.39 0.01 -0.13 -0.04 3.06 2.52 3h2uB1 PHE 177 HD2 -0.18 0.01 -0.20 -0.04 7.28 6.87 3h2uB1 PHE 177 HE2 0.14 0.03 -0.14 -0.04 7.38 7.37 3h2uB1 PHE 177 HZ 0.05 0.05 -0.12 -0.04 7.32 7.25 3h2uB1 ALA 178 H -0.05 0.62 0.27 -0.55 8.40 8.69 3h2uB1 ALA 178 HA -0.15 0.23 1.01 -0.75 4.34 4.67 3h2uB1 ALA 178 HB3 -0.28 -0.00 -0.04 -0.04 1.41 1.04 3h2uB1 GLU 179 H -0.19 0.65 0.40 -0.55 8.60 8.92 3h2uB1 GLU 179 HA -0.04 0.56 1.12 -0.75 4.29 5.18 3h2uB1 GLU 179 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.08 3h2uB1 GLU 179 HB3 -0.00 -0.18 0.10 -0.04 1.99 1.87 3h2uB1 GLU 179 HG2 0.05 0.12 -0.04 -0.04 2.34 2.43 3h2uB1 GLU 179 HG3 0.08 0.04 -0.34 -0.04 2.34 2.08 3h2uB1 TYR 180 H 0.15 0.38 0.22 -0.55 8.29 8.50 3h2uB1 TYR 180 HA -0.00 0.28 0.91 -0.75 4.56 5.00 3h2uB1 TYR 180 HB2 -0.01 0.03 0.00 -0.04 3.06 3.04 3h2uB1 TYR 180 HB3 -0.01 -0.14 0.02 -0.04 2.98 2.81 3h2uB1 TYR 180 HD2 -0.04 0.02 -0.37 -0.04 7.15 6.72 3h2uB1 TYR 180 HE2 -0.06 0.08 -0.17 -0.04 6.85 6.66 3h2uB1 MET 181 H 0.10 0.53 0.22 -0.55 8.47 8.78 3h2uB1 MET 181 HA 0.00 0.11 0.54 -0.75 4.52 4.42 3h2uB1 MET 181 HB2 -0.05 -0.06 0.09 -0.04 2.15 2.09 3h2uB1 MET 181 HB3 -0.07 0.01 0.08 -0.04 2.03 2.01 3h2uB1 MET 181 HG2 0.03 0.28 0.02 -0.04 2.63 2.92 3h2uB1 MET 181 HG3 0.01 -0.09 0.06 -0.04 2.56 2.50 3h2uB1 MET 181 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 3h2uB1 LYS 182 H 0.06 0.10 -0.01 -0.55 8.42 8.02 3h2uB1 LYS 182 HA -0.03 0.24 0.82 -0.75 4.32 4.60 3h2uB1 LYS 182 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.92 3h2uB1 LYS 182 HB3 -0.03 -0.13 0.06 -0.04 1.79 1.65 3h2uB1 LYS 182 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 3h2uB1 LYS 182 HG3 -0.05 0.06 0.01 -0.04 1.46 1.44 3h2uB1 LYS 182 HD2 -0.10 0.15 -0.37 -0.04 1.69 1.33 3h2uB1 LYS 182 HD3 -0.16 0.05 -0.17 -0.04 1.68 1.35 3h2uB1 LYS 182 HE2 -0.08 0.00 0.00 -0.04 2.99 2.87 3h2uB1 LYS 182 HE3 -0.10 -0.05 0.04 -0.04 2.99 2.84 3h2uB1 LYS 183 H 0.01 0.25 0.17 -0.55 8.42 8.29 3h2uB1 LYS 183 HA 0.18 0.09 0.39 -0.75 4.32 4.22 3h2uB1 LYS 183 HB2 0.03 0.02 0.14 -0.04 1.87 2.01 3h2uB1 LYS 183 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 3h2uB1 LYS 183 HG2 0.29 0.00 -0.06 -0.04 1.46 1.65 3h2uB1 LYS 183 HG3 0.08 0.00 -0.05 -0.04 1.46 1.46 3h2uB1 LYS 183 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 3h2uB1 LYS 183 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.52 3h2uB1 LYS 183 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3h2uB1 LYS 183 HE3 -0.19 -0.00 -0.02 -0.04 2.99 2.74 3h2uB1 ASP 184 H 0.00 0.04 -0.18 -0.55 8.40 7.71 3h2uB1 ASP 184 HA 0.01 0.13 0.42 -0.75 4.63 4.43 3h2uB1 ASP 184 HB2 -0.02 -0.07 0.10 -0.04 2.71 2.67 3h2uB1 ASP 184 HB3 -0.03 0.10 -0.04 -0.04 2.70 2.69 3h2uB1 SER 185 H -0.06 0.03 -0.30 -0.55 8.46 7.58 3h2uB1 SER 185 HA -0.18 0.21 0.43 -0.75 4.49 4.18 3h2uB1 SER 185 HB2 -0.13 0.15 0.09 -0.04 3.95 4.02 3h2uB1 SER 185 HB3 -0.54 0.07 -0.19 -0.04 3.93 3.22 3h2uB1 ALA 186 H -0.12 0.18 -0.29 -0.55 8.40 7.62 3h2uB1 ALA 186 HA -0.47 0.07 0.35 -0.75 4.34 3.54 3h2uB1 ALA 186 HB3 -0.22 0.04 -0.00 -0.04 1.41 1.18 3h2uB1 ALA 187 H 0.05 0.42 -0.20 -0.55 8.40 8.12 3h2uB1 ALA 187 HA 0.16 0.02 0.44 -0.75 4.34 4.20 3h2uB1 ALA 187 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 3h2uB1 ARG 188 H -0.13 0.50 -0.11 -0.55 8.46 8.17 3h2uB1 ARG 188 HA -0.12 0.02 0.34 -0.75 4.34 3.83 3h2uB1 ARG 188 HB2 -0.12 0.13 0.18 -0.04 1.90 2.06 3h2uB1 ARG 188 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 3h2uB1 ARG 188 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 3h2uB1 ARG 188 HG3 -0.05 0.07 -0.00 -0.04 1.67 1.65 3h2uB1 ARG 188 HD2 0.06 0.03 -0.01 -0.04 3.22 3.25 3h2uB1 ARG 188 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.11 3h2uB1 ALA 189 H -0.46 0.52 -0.21 -0.55 8.40 7.70 3h2uB1 ALA 189 HA -1.71 0.05 0.37 -0.75 4.34 2.29 3h2uB1 ALA 189 HB3 -0.47 0.01 0.05 -0.04 1.41 0.96 3h2uB1 LYS 190 H -0.41 0.69 -0.02 -0.55 8.42 8.13 3h2uB1 LYS 190 HA -0.33 -0.06 0.28 -0.75 4.32 3.46 3h2uB1 LYS 190 HB2 -0.52 -0.04 0.04 -0.04 1.87 1.30 3h2uB1 LYS 190 HB3 -0.17 0.10 0.10 -0.04 1.79 1.77 3h2uB1 LYS 190 HG2 -0.08 0.06 -0.30 -0.04 1.46 1.10 3h2uB1 LYS 190 HG3 -0.22 -0.06 -0.04 -0.04 1.46 1.10 3h2uB1 LYS 190 HD2 -0.41 -0.08 -0.13 -0.04 1.69 1.03 3h2uB1 LYS 190 HD3 0.29 -0.00 -0.07 -0.04 1.68 1.86 3h2uB1 LYS 190 HE2 -0.06 0.06 -0.05 -0.04 2.99 2.90 3h2uB1 LYS 190 HE3 0.12 -0.08 -0.03 -0.04 2.99 2.96 3h2uB1 SER 191 H -0.23 0.43 -0.54 -0.55 8.46 7.57 3h2uB1 SER 191 HA -0.10 0.02 0.40 -0.75 4.49 4.06 3h2uB1 SER 191 HB2 -0.06 -0.11 0.05 -0.04 3.95 3.79 3h2uB1 SER 191 HB3 -0.14 0.23 0.14 -0.04 3.93 4.12 3h2uB1 ASP 192 H -0.35 0.43 -0.04 -0.55 8.40 7.89 3h2uB1 ASP 192 HA -0.08 0.11 0.72 -0.75 4.63 4.63 3h2uB1 ASP 192 HB2 -0.52 0.11 0.14 -0.04 2.71 2.40 3h2uB1 ASP 192 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.56 3h2uB1 LEU 193 H -0.27 0.48 -0.18 -0.55 8.37 7.86 3h2uB1 LEU 193 HA -0.07 0.13 0.62 -0.75 4.35 4.28 3h2uB1 LEU 193 HB2 -0.21 0.01 -0.11 -0.04 1.64 1.29 3h2uB1 LEU 193 HB3 -0.09 -0.09 -0.07 -0.04 1.64 1.34 3h2uB1 LEU 193 HG -0.35 0.05 -0.09 -0.04 1.64 1.21 3h2uB1 LEU 193 HD13 -0.08 -0.04 -0.17 -0.04 0.93 0.60 3h2uB1 LEU 193 HD23 0.08 0.04 -0.13 -0.04 0.89 0.84 3h2uB1 LEU 194 H -0.13 0.45 -0.13 -0.55 8.37 8.02 3h2uB1 LEU 194 HA -0.09 -0.02 0.38 -0.75 4.35 3.87 3h2uB1 LEU 194 HB2 -0.15 0.01 0.16 -0.04 1.64 1.62 3h2uB1 LEU 194 HB3 -0.07 0.07 0.19 -0.04 1.64 1.78 3h2uB1 LEU 194 HG -0.00 0.08 -0.11 -0.04 1.64 1.57 3h2uB1 LEU 194 HD13 -0.16 0.01 0.15 -0.04 0.93 0.89 3h2uB1 LEU 194 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 3h2uB1 GLY 195 H -0.01 0.59 0.24 -0.55 8.43 8.70 3h2uB1 GLY 195 HA2 0.01 -0.04 0.24 -0.51 4.01 3.71 3h2uB1 GLY 195 HA3 -0.00 0.13 0.57 -0.51 4.01 4.20 3h2uB1 LYS 196 H -0.02 0.37 -0.35 -0.55 8.42 7.87 3h2uB1 LYS 196 HA -0.00 0.13 0.47 -0.75 4.32 4.16 3h2uB1 LYS 196 HB2 -0.01 0.18 0.06 -0.04 1.87 2.06 3h2uB1 LYS 196 HB3 -0.00 -0.10 0.04 -0.04 1.79 1.68 3h2uB1 LYS 196 HG2 0.01 0.11 -0.39 -0.04 1.46 1.16 3h2uB1 LYS 196 HG3 0.01 -0.00 0.01 -0.04 1.46 1.45 3h2uB1 LYS 196 HD2 0.04 0.03 -0.07 -0.04 1.69 1.64 3h2uB1 LYS 196 HD3 0.03 -0.11 -0.13 -0.04 1.68 1.43 3h2uB1 LYS 196 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 3h2uB1 LYS 196 HE3 0.03 -0.09 -0.03 -0.04 2.99 2.87 3h2uB1 PRO 197 HA 0.01 0.35 0.77 -0.51 4.44 5.06 3h2uB1 PRO 197 HB2 0.01 -0.07 -0.03 -0.04 2.28 2.14 3h2uB1 PRO 197 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 3h2uB1 PRO 197 HG2 0.01 -0.05 0.16 -0.04 2.03 2.11 3h2uB1 PRO 197 HG3 0.00 0.00 0.09 -0.04 2.03 2.09 3h2uB1 PRO 197 HD2 0.00 0.06 0.28 -0.04 3.68 3.98 3h2uB1 PRO 197 HD3 0.00 0.32 0.19 -0.04 3.65 4.12 3h2uB1 LEU 198 H 0.01 0.63 0.09 -0.55 8.37 8.56 3h2uB1 LEU 198 HA 0.02 0.07 0.72 -0.75 4.35 4.39 3h2uB1 LEU 198 HB2 0.02 0.08 -0.08 -0.04 1.64 1.62 3h2uB1 LEU 198 HB3 0.02 -0.07 0.08 -0.04 1.64 1.64 3h2uB1 LEU 198 HG 0.03 0.07 -0.07 -0.04 1.64 1.63 3h2uB1 LEU 198 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 3h2uB1 LEU 198 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 3h2uB1 GLY 199 H 0.01 0.13 0.04 -0.55 8.43 8.06 3h2uB1 GLY 199 HA2 0.01 0.01 0.32 -0.51 4.01 3.83 3h2uB1 GLY 199 HA3 0.01 0.03 0.38 -0.51 4.01 3.91 3h2uB1 PRO 200 HA 0.00 0.13 0.52 -0.51 4.44 4.58 3h2uB1 PRO 200 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 3h2uB1 PRO 200 HB3 0.00 -0.02 0.11 -0.04 2.02 2.06 3h2uB1 PRO 200 HG2 0.00 0.06 -0.02 -0.04 2.03 2.03 3h2uB1 PRO 200 HG3 0.00 -0.01 0.07 -0.04 2.03 2.04 3h2uB1 PRO 200 HD2 0.01 0.13 0.20 -0.04 3.68 3.97 3h2uB1 PRO 200 HD3 0.00 0.02 0.20 -0.04 3.65 3.83 3h2uB1 ARG 201 H 0.01 0.41 -0.50 -0.55 8.46 7.82 3h2uB1 ARG 201 HA -0.00 0.14 0.90 -0.75 4.34 4.62 3h2uB1 ARG 201 HB2 0.01 0.04 0.00 -0.04 1.90 1.91 3h2uB1 ARG 201 HB3 0.00 0.18 -0.01 -0.04 1.80 1.93 3h2uB1 ARG 201 HG2 0.01 -0.20 -0.23 -0.04 1.67 1.21 3h2uB1 ARG 201 HG3 0.01 -0.02 -0.31 -0.04 1.67 1.31 3h2uB1 ARG 201 HD2 -0.00 0.07 -0.06 -0.04 3.22 3.18 3h2uB1 ARG 201 HD3 -0.00 0.06 -0.13 -0.04 3.22 3.11 3h2uB1 THR 202 H -0.01 0.21 0.08 -0.55 8.28 8.01 3h2uB1 THR 202 HA 0.00 0.24 0.62 -0.75 4.39 4.51 3h2uB1 THR 202 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 3h2uB1 THR 202 HG23 -0.00 0.06 -0.15 -0.04 1.22 1.08 3h2uB1 LEU 203 H 0.01 0.66 0.11 -0.55 8.37 8.60 3h2uB1 LEU 203 HA 0.03 0.19 0.60 -0.75 4.35 4.41 3h2uB1 LEU 203 HB2 -0.01 0.17 0.10 -0.04 1.64 1.86 3h2uB1 LEU 203 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 3h2uB1 LEU 203 HG 0.02 0.21 -0.01 -0.04 1.64 1.81 3h2uB1 LEU 203 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.78 3h2uB1 LEU 203 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.62 3h2uB1 TYR 204 H 0.07 0.55 0.30 -0.55 8.29 8.66 3h2uB1 TYR 204 HA -0.04 0.14 0.91 -0.75 4.56 4.81 3h2uB1 TYR 204 HB2 -0.07 0.08 -0.10 -0.04 3.06 2.93 3h2uB1 TYR 204 HB3 -0.06 -0.09 -0.02 -0.04 2.98 2.77 3h2uB1 TYR 204 HD2 -0.06 -0.02 -0.08 -0.04 7.15 6.94 3h2uB1 TYR 204 HE2 -0.04 -0.01 -0.13 -0.04 6.85 6.63 3h2uB1 VAL 205 H -0.74 0.24 0.17 -0.55 8.24 7.36 3h2uB1 VAL 205 HA -0.31 0.35 1.21 -0.75 4.13 4.63 3h2uB1 VAL 205 HB -0.32 0.03 0.02 -0.04 2.12 1.82 3h2uB1 VAL 205 HG13 -0.34 -0.03 -0.15 -0.04 0.97 0.41 3h2uB1 VAL 205 HG23 -0.19 0.01 -0.42 -0.04 0.95 0.31 3h2uB1 HIS 206 H -0.21 0.51 0.29 -0.55 8.41 8.46 3h2uB1 HIS 206 HA -0.17 0.09 0.81 -0.75 4.63 4.60 3h2uB1 HIS 206 HB2 0.00 0.05 0.03 -0.04 3.26 3.30 3h2uB1 HIS 206 HB3 -0.08 -0.04 -0.27 -0.04 3.20 2.76 3h2uB1 HIS 206 HD2 0.13 -0.07 0.01 -0.04 6.97 7.00 3h2uB1 HIS 206 HE1 0.09 0.03 -0.10 -0.04 7.75 7.73 3h2uB1 TRP 207 H 0.03 0.13 0.14 -0.55 7.97 7.71 3h2uB1 TRP 207 HA -0.19 0.11 0.70 -0.75 4.62 4.49 3h2uB1 TRP 207 HB2 -0.16 -0.06 0.11 -0.04 3.23 3.09 3h2uB1 TRP 207 HB3 -0.12 0.05 -0.22 -0.04 3.23 2.90 3h2uB1 TRP 207 HD1 -0.09 -0.00 -0.01 -0.04 7.22 7.08 3h2uB1 TRP 207 HE1 -0.08 0.01 -0.07 -0.04 10.20 10.02 3h2uB1 TRP 207 HE3 -0.04 0.21 -0.04 -0.04 7.59 7.69 3h2uB1 TRP 207 HZ2 -0.07 -0.03 -0.18 -0.04 7.44 7.13 3h2uB1 TRP 207 HZ3 -0.00 0.07 0.00 -0.04 7.13 7.16 3h2uB1 TRP 207 HH2 -0.04 -0.05 -0.05 -0.04 7.19 7.01 3h2uB1 THR 208 H 0.12 0.76 0.37 -0.55 8.28 8.98 3h2uB1 THR 208 HA 0.07 0.10 0.98 -0.75 4.39 4.78 3h2uB1 THR 208 HB 0.19 -0.01 0.11 -0.04 4.32 4.57 3h2uB1 THR 208 HG23 0.17 -0.06 -0.00 -0.04 1.22 1.29 3h2uB1 ASP 209 H 0.09 -0.14 0.18 -0.55 8.40 7.99 3h2uB1 ASP 209 HA 0.01 0.04 -0.17 -0.75 4.63 3.76 3h2uB1 ASP 209 HB2 0.01 0.08 -0.19 -0.04 2.71 2.57 3h2uB1 ASP 209 HB3 -0.02 0.02 -0.00 -0.04 2.70 2.66 3h2uB1 ALA 210 H 0.06 0.17 0.18 -0.55 8.40 8.27 3h2uB1 ALA 210 HA 0.11 -0.19 -0.64 -0.75 4.34 2.87 3h2uB1 ALA 210 HB3 0.12 0.10 -0.20 -0.04 1.41 1.39 3h2uB1 GLY 211 H 0.08 -0.06 0.13 -0.55 8.43 8.03 3h2uB1 GLY 211 HA2 0.06 0.09 0.65 -0.51 4.01 4.31 3h2uB1 GLY 211 HA3 0.08 0.06 0.26 -0.51 4.01 3.91 3h2uB1 GLN 212 H 0.06 0.12 0.04 -0.55 8.47 8.15 3h2uB1 GLN 212 HA 0.08 0.08 0.45 -0.75 4.36 4.22 3h2uB1 GLN 212 HB2 0.05 -0.03 0.07 -0.04 2.15 2.19 3h2uB1 GLN 212 HB3 0.06 0.08 -0.02 -0.04 2.02 2.10 3h2uB1 GLN 212 HG2 0.04 0.03 0.01 -0.04 2.40 2.43 3h2uB1 GLN 212 HG3 0.05 0.02 -0.05 -0.04 2.39 2.38 3h2uB1 GLN 212 HE21 0.04 -0.01 0.09 -0.04 6.97 7.05 3h2uB1 GLN 212 HE22 0.04 0.01 0.06 -0.04 7.69 7.76 3h2uB1 LEU 213 H 0.12 0.18 0.14 -0.55 8.37 8.25 3h2uB1 LEU 213 HA 0.07 0.15 0.88 -0.75 4.35 4.70 3h2uB1 LEU 213 HB2 -0.00 0.05 -0.14 -0.04 1.64 1.50 3h2uB1 LEU 213 HB3 0.04 0.02 -0.12 -0.04 1.64 1.54 3h2uB1 LEU 213 HG 0.14 -0.02 -0.00 -0.04 1.64 1.72 3h2uB1 LEU 213 HD13 -0.22 0.02 -0.16 -0.04 0.93 0.53 3h2uB1 LEU 213 HD23 0.12 -0.07 -0.08 -0.04 0.89 0.82 3h2uB1 THR 214 H 0.03 0.03 0.20 -0.55 8.28 8.00 3h2uB1 THR 214 HA 0.22 0.29 0.74 -0.75 4.39 4.89 3h2uB1 THR 214 HB 0.06 0.09 0.15 -0.04 4.32 4.58 3h2uB1 THR 214 HG23 0.07 0.05 -0.16 -0.04 1.22 1.13 3h2uB1 PRO 215 HA -0.41 0.13 0.38 -0.51 4.44 4.03 3h2uB1 PRO 215 HB2 -0.04 0.01 0.03 -0.04 2.28 2.23 3h2uB1 PRO 215 HB3 -0.11 0.07 0.09 -0.04 2.02 2.04 3h2uB1 PRO 215 HG2 0.03 0.06 0.07 -0.04 2.03 2.14 3h2uB1 PRO 215 HG3 -0.04 0.10 0.05 -0.04 2.03 2.10 3h2uB1 PRO 215 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 3h2uB1 PRO 215 HD3 0.27 0.21 0.13 -0.04 3.65 4.22 3h2uB1 ALA 216 H -0.01 0.03 -0.49 -0.55 8.40 7.38 3h2uB1 ALA 216 HA 0.04 0.11 0.43 -0.75 4.34 4.17 3h2uB1 ALA 216 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 3h2uB1 LEU 217 H 0.01 0.03 -0.03 -0.55 8.37 7.84 3h2uB1 LEU 217 HA 0.06 0.17 0.55 -0.75 4.35 4.37 3h2uB1 LEU 217 HB2 0.03 -0.14 0.13 -0.04 1.64 1.61 3h2uB1 LEU 217 HB3 0.06 0.07 0.04 -0.04 1.64 1.76 3h2uB1 LEU 217 HG 0.05 0.09 0.03 -0.04 1.64 1.77 3h2uB1 LEU 217 HD13 0.05 -0.05 -0.19 -0.04 0.93 0.70 3h2uB1 LEU 217 HD23 0.04 -0.01 0.09 -0.04 0.89 0.97 3h2uB1 LEU 218 H -0.05 0.25 -0.44 -0.55 8.37 7.59 3h2uB1 LEU 218 HA -0.01 0.03 0.23 -0.75 4.35 3.84 3h2uB1 LEU 218 HB2 -0.15 0.24 0.01 -0.04 1.64 1.70 3h2uB1 LEU 218 HB3 -0.21 -0.04 -0.04 -0.04 1.64 1.31 3h2uB1 LEU 218 HG -0.52 0.05 -0.15 -0.04 1.64 0.98 3h2uB1 LEU 218 HD13 -0.53 -0.01 -0.09 -0.04 0.93 0.26 3h2uB1 LEU 218 HD23 -0.44 -0.02 -0.15 -0.04 0.89 0.24 3h2uB1 HIS 219 H 0.15 0.23 -0.71 -0.55 8.41 7.53 3h2uB1 HIS 219 HA 0.12 0.08 0.74 -0.75 4.63 4.81 3h2uB1 HIS 219 HB2 0.02 0.06 0.14 -0.04 3.26 3.43 3h2uB1 HIS 219 HB3 0.02 -0.01 0.04 -0.04 3.20 3.20 3h2uB1 HIS 219 HD2 -0.05 0.34 0.06 -0.04 6.97 7.28 3h2uB1 HIS 219 HE1 -0.06 0.26 0.04 -0.04 7.75 7.96 3h2uB1 SER 220 H 0.17 0.14 0.19 -0.55 8.46 8.41 3h2uB1 SER 220 HA 0.07 0.06 0.64 -0.75 4.49 4.51 3h2uB1 SER 220 HB2 -0.17 0.11 0.10 -0.04 3.95 3.95 3h2uB1 SER 220 HB3 0.33 -0.00 0.11 -0.04 3.93 4.32 3h2uB1 ARG 221 H 0.09 0.11 0.20 -0.55 8.46 8.31 3h2uB1 ARG 221 HA 0.15 0.12 0.67 -0.75 4.34 4.52 3h2uB1 ARG 221 HB2 0.07 0.01 0.05 -0.04 1.90 2.00 3h2uB1 ARG 221 HB3 0.11 0.01 0.11 -0.04 1.80 1.99 3h2uB1 ARG 221 HG2 0.08 0.12 -0.31 -0.04 1.67 1.52 3h2uB1 ARG 221 HG3 0.10 -0.09 -0.46 -0.04 1.67 1.18 3h2uB1 ARG 221 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 3h2uB1 ARG 221 HD3 0.07 0.03 -0.03 -0.04 3.22 3.24 3h2uB1 CYS 222 H 0.10 0.05 0.07 -0.55 8.50 8.17 3h2uB1 CYS 222 HA 0.12 0.39 1.18 -0.75 4.58 5.52 3h2uB1 CYS 222 HB2 -0.01 0.01 -0.01 -0.04 2.97 2.91 3h2uB1 CYS 222 HB3 -0.02 0.02 -0.08 -0.04 2.97 2.85 3h2uB1 LEU 223 H 0.08 0.57 0.38 -0.55 8.37 8.86 3h2uB1 LEU 223 HA -0.07 0.14 0.98 -0.75 4.35 4.65 3h2uB1 LEU 223 HB2 0.05 -0.07 -0.09 -0.04 1.64 1.50 3h2uB1 LEU 223 HB3 -0.12 0.13 -0.05 -0.04 1.64 1.56 3h2uB1 LEU 223 HG -0.11 -0.10 -0.48 -0.04 1.64 0.90 3h2uB1 LEU 223 HD13 -0.27 0.04 -0.17 -0.04 0.93 0.49 3h2uB1 LEU 223 HD23 -0.84 0.05 -0.23 -0.04 0.89 -0.17 3h2uB1 CYS 224 H -0.04 0.89 0.33 -0.55 8.50 9.13 3h2uB1 CYS 224 HA 0.07 0.24 1.08 -0.75 4.58 5.21 3h2uB1 CYS 224 HB2 -0.04 -0.08 -0.17 -0.04 2.97 2.64 3h2uB1 CYS 224 HB3 -0.04 0.00 -0.01 -0.04 2.97 2.89 3h2uB1 VAL 225 H 0.11 0.65 0.39 -0.55 8.24 8.84 3h2uB1 VAL 225 HA 0.01 0.38 1.10 -0.75 4.13 4.87 3h2uB1 VAL 225 HB 0.05 -0.10 0.08 -0.04 2.12 2.11 3h2uB1 VAL 225 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 3h2uB1 VAL 225 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.73 3h2uB1 ASP 226 H 0.01 0.63 0.38 -0.55 8.40 8.87 3h2uB1 ASP 226 HA 0.09 0.21 0.99 -0.75 4.63 5.16 3h2uB1 ASP 226 HB2 0.04 0.02 0.24 -0.04 2.71 2.97 3h2uB1 ASP 226 HB3 0.02 -0.02 -0.18 -0.04 2.70 2.48 3h2uB1 ARG 227 H 0.03 0.28 0.27 -0.55 8.46 8.49 3h2uB1 ARG 227 HA 0.01 0.03 0.35 -0.75 4.34 3.97 3h2uB1 ARG 227 HB2 -0.00 -0.05 -0.35 -0.04 1.90 1.46 3h2uB1 ARG 227 HB3 -0.00 0.20 0.38 -0.04 1.80 2.34 3h2uB1 ARG 227 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 3h2uB1 ARG 227 HG3 0.01 -0.01 0.11 -0.04 1.67 1.74 3h2uB1 ARG 227 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.07 3h2uB1 ARG 227 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3h2uB1 LEU 228 H -0.01 0.02 -0.20 -0.55 8.37 7.63 3h2uB1 LEU 228 HA -0.21 0.13 0.23 -0.75 4.35 3.75 3h2uB1 LEU 228 HB2 -0.00 -0.06 -0.16 -0.04 1.64 1.38 3h2uB1 LEU 228 HB3 -0.26 -0.01 -0.10 -0.04 1.64 1.23 3h2uB1 LEU 228 HG -0.01 -0.00 -0.26 -0.04 1.64 1.33 3h2uB1 LEU 228 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.65 3h2uB1 LEU 228 HD23 -0.27 0.01 -0.26 -0.04 0.89 0.33 3h2uB1 PRO 229 HA 0.01 0.15 0.35 -0.51 4.44 4.45 3h2uB1 PRO 229 HB2 0.17 0.01 -0.02 -0.04 2.28 2.40 3h2uB1 PRO 229 HB3 0.05 -0.05 0.16 -0.04 2.02 2.13 3h2uB1 PRO 229 HG2 0.04 -0.08 0.08 -0.04 2.03 2.03 3h2uB1 PRO 229 HG3 -0.07 0.10 0.18 -0.04 2.03 2.19 3h2uB1 PRO 229 HD2 -0.62 -0.03 0.07 -0.04 3.68 3.06 3h2uB1 PRO 229 HD3 -0.40 0.25 0.11 -0.04 3.65 3.58 3h2uB1 PRO 230 HA 0.05 0.02 0.46 -0.51 4.44 4.47 3h2uB1 PRO 230 HB2 0.04 -0.00 0.07 -0.04 2.28 2.34 3h2uB1 PRO 230 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 3h2uB1 PRO 230 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 3h2uB1 PRO 230 HG3 0.03 0.08 0.10 -0.04 2.03 2.19 3h2uB1 PRO 230 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 3h2uB1 PRO 230 HD3 0.03 0.23 0.15 -0.04 3.65 4.01 3h2uB1 GLY 231 H 0.06 0.13 0.18 -0.55 8.43 8.25 3h2uB1 GLY 231 HA2 0.03 0.00 0.31 -0.51 4.01 3.84 3h2uB1 GLY 231 HA3 0.03 0.03 0.31 -0.51 4.01 3.86 3h2uB1 PHE 232 H 0.21 0.47 -0.38 -0.55 8.34 8.08 3h2uB1 PHE 232 HA -0.01 -0.02 -0.05 -0.75 4.62 3.79 3h2uB1 PHE 232 HB2 -0.01 -0.06 -0.05 -0.04 3.15 3.00 3h2uB1 PHE 232 HB3 -0.00 0.19 -0.01 -0.04 3.06 3.20 3h2uB1 PHE 232 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.12 3h2uB1 PHE 232 HE2 -0.01 0.04 -0.18 -0.04 7.38 7.18 3h2uB1 PHE 232 HZ -0.01 0.25 0.06 -0.04 7.32 7.57 3h2uB1 ASN 233 H -0.52 0.14 0.03 -0.55 8.53 7.63 3h2uB1 ASN 233 HA -0.46 0.16 0.80 -0.75 4.76 4.50 3h2uB1 ASN 233 HB2 -0.18 0.18 0.02 -0.04 2.88 2.86 3h2uB1 ASN 233 HB3 -0.22 -0.04 0.27 -0.04 2.79 2.75 3h2uB1 ASN 233 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 3h2uB1 ASN 233 HD22 -0.09 0.05 0.01 -0.04 7.74 7.67 3h2uB1 ASP 234 H -2.46 0.27 -0.22 -0.55 8.40 5.45 3h2uB1 ASP 234 HA -0.25 0.19 0.60 -0.75 4.63 4.41 3h2uB1 ASP 234 HB2 -0.37 0.08 0.01 -0.04 2.71 2.39 3h2uB1 ASP 234 HB3 0.26 -0.13 0.25 -0.04 2.70 3.04 3h2uB1 VAL 235 H -0.12 0.26 -0.08 -0.55 8.24 7.74 3h2uB1 VAL 235 HA 0.07 0.16 0.60 -0.75 4.13 4.20 3h2uB1 VAL 235 HB -0.05 0.09 -0.08 -0.04 2.12 2.03 3h2uB1 VAL 235 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.88 3h2uB1 VAL 235 HG23 -0.07 0.02 0.05 -0.04 0.95 0.90 3h2uB1 ASP 236 H -0.05 0.12 -0.07 -0.55 8.40 7.86 3h2uB1 ASP 236 HA -0.02 0.17 0.43 -0.75 4.63 4.46 3h2uB1 ASP 236 HB2 -0.04 -0.05 0.09 -0.04 2.71 2.67 3h2uB1 ASP 236 HB3 -0.02 0.08 -0.06 -0.04 2.70 2.65 3h2uB1 ALA 237 H 0.02 -0.05 -0.34 -0.55 8.40 7.48 3h2uB1 ALA 237 HA 0.03 0.15 0.46 -0.75 4.34 4.23 3h2uB1 ALA 237 HB3 0.08 0.02 0.08 -0.04 1.41 1.56 3h2uB1 LEU 238 H 0.19 0.69 -0.01 -0.55 8.37 8.70 3h2uB1 LEU 238 HA 0.08 0.05 0.33 -0.75 4.35 4.07 3h2uB1 LEU 238 HB2 0.48 0.13 0.18 -0.04 1.64 2.38 3h2uB1 LEU 238 HB3 0.16 -0.15 0.24 -0.04 1.64 1.85 3h2uB1 LEU 238 HG 0.00 0.03 -0.06 -0.04 1.64 1.56 3h2uB1 LEU 238 HD13 0.15 -0.03 -0.18 -0.04 0.93 0.83 3h2uB1 LEU 238 HD23 0.05 -0.01 -0.33 -0.04 0.89 0.57 3h2uB1 CYS 239 H 0.04 0.63 -0.34 -0.55 8.50 8.29 3h2uB1 CYS 239 HA 0.02 0.04 0.38 -0.75 4.58 4.27 3h2uB1 CYS 239 HB2 -0.02 0.06 0.07 -0.04 2.97 3.05 3h2uB1 CYS 239 HB3 -0.03 -0.03 -0.00 -0.04 2.97 2.87 3h2uB1 ARG 240 H 0.03 0.17 -0.63 -0.55 8.46 7.48 3h2uB1 ARG 240 HA 0.01 0.00 0.39 -0.75 4.34 4.00 3h2uB1 ARG 240 HB2 0.01 0.35 0.32 -0.04 1.90 2.54 3h2uB1 ARG 240 HB3 0.02 0.05 0.19 -0.04 1.80 2.03 3h2uB1 ARG 240 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 3h2uB1 ARG 240 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.59 3h2uB1 ARG 240 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 3h2uB1 ARG 240 HD3 0.01 -0.02 0.00 -0.04 3.22 3.16 3h2uB1 ALA 241 H 0.03 0.78 0.01 -0.55 8.40 8.68 3h2uB1 ALA 241 HA 0.02 -0.02 0.33 -0.75 4.34 3.92 3h2uB1 ALA 241 HB3 0.02 0.03 0.08 -0.04 1.41 1.51 3h2uB1 LEU 242 H 0.05 0.37 -0.43 -0.55 8.37 7.81 3h2uB1 LEU 242 HA 0.08 0.07 0.38 -0.75 4.35 4.12 3h2uB1 LEU 242 HB2 0.08 0.04 0.07 -0.04 1.64 1.79 3h2uB1 LEU 242 HB3 0.19 -0.08 0.11 -0.04 1.64 1.81 3h2uB1 LEU 242 HG 0.05 0.00 -0.04 -0.04 1.64 1.61 3h2uB1 LEU 242 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.76 3h2uB1 LEU 242 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 3h2uB1 SER 243 H 0.06 0.59 -0.50 -0.55 8.46 8.05 3h2uB1 SER 243 HA 0.14 0.46 0.98 -0.75 4.49 5.31 3h2uB1 SER 243 HB2 0.03 0.03 0.10 -0.04 3.95 4.07 3h2uB1 SER 243 HB3 0.04 -0.16 0.11 -0.04 3.93 3.89 3h2uB1 ALA 244 H 0.05 0.42 -0.05 -0.55 8.40 8.27 3h2uB1 ALA 244 HA 0.02 -0.01 0.17 -0.75 4.34 3.76 3h2uB1 ALA 244 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3h2uB1 VAL 245 H 0.07 0.12 -0.92 -0.55 8.24 6.96 3h2uB1 VAL 245 HA -0.08 0.12 0.85 -0.75 4.13 4.26 3h2uB1 VAL 245 HB 0.24 -0.04 -0.09 -0.04 2.12 2.19 3h2uB1 VAL 245 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 3h2uB1 VAL 245 HG23 0.04 0.04 -0.35 -0.04 0.95 0.64 3h2uB1 HIS 246 H 0.21 0.29 0.18 -0.55 8.41 8.55 3h2uB1 HIS 246 HA 0.08 0.11 0.71 -0.75 4.63 4.78 3h2uB1 HIS 246 HB2 0.18 0.07 0.00 -0.04 3.26 3.47 3h2uB1 HIS 246 HB3 0.16 -0.10 0.15 -0.04 3.20 3.37 3h2uB1 HIS 246 HD2 -0.00 -0.03 -0.28 -0.04 6.97 6.62 3h2uB1 HIS 246 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 3h2uB1 SER 247 H 0.18 0.06 0.17 -0.55 8.46 8.33 3h2uB1 SER 247 HA 0.08 0.36 1.13 -0.75 4.49 5.31 3h2uB1 SER 247 HB2 0.05 -0.08 0.09 -0.04 3.95 3.97 3h2uB1 SER 247 HB3 0.01 0.00 -0.05 -0.04 3.93 3.86 3h2uB1 PRO 248 HA -0.77 0.23 0.75 -0.51 4.44 4.13 3h2uB1 PRO 248 HB2 -0.19 -0.03 -0.03 -0.04 2.28 2.00 3h2uB1 PRO 248 HB3 -0.44 0.04 0.22 -0.04 2.02 1.81 3h2uB1 PRO 248 HG2 -0.09 -0.02 0.08 -0.04 2.03 1.96 3h2uB1 PRO 248 HG3 -0.07 0.07 0.03 -0.04 2.03 2.03 3h2uB1 PRO 248 HD2 -0.00 0.09 0.27 -0.04 3.68 4.00 3h2uB1 PRO 248 HD3 0.01 0.34 0.06 -0.04 3.65 4.01 3h2uB1 THR 249 H -0.17 0.25 0.23 -0.55 8.28 8.04 3h2uB1 THR 249 HA -0.02 0.10 0.49 -0.75 4.39 4.20 3h2uB1 THR 249 HB 0.02 0.01 0.09 -0.04 4.32 4.40 3h2uB1 THR 249 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 3h2uB1 PHE 250 H -0.04 0.24 -0.07 -0.55 8.34 7.92 3h2uB1 PHE 250 HA -0.06 0.20 0.67 -0.75 4.62 4.68 3h2uB1 PHE 250 HB2 -0.04 0.05 -0.13 -0.04 3.15 2.99 3h2uB1 PHE 250 HB3 -0.05 -0.13 0.01 -0.04 3.06 2.86 3h2uB1 PHE 250 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.04 3h2uB1 PHE 250 HE2 -0.01 0.08 -0.07 -0.04 7.38 7.33 3h2uB1 PHE 250 HZ -0.02 0.07 -0.18 -0.04 7.32 7.16 3h2uB1 CYS 251 H -1.12 0.17 0.04 -0.55 8.50 7.04 3h2uB1 CYS 251 HA 0.01 0.23 0.67 -0.75 4.58 4.74 3h2uB1 CYS 251 HB2 -0.11 0.17 -0.28 -0.04 2.97 2.71 3h2uB1 CYS 251 HB3 -0.16 -0.04 0.01 -0.04 2.97 2.74 3h2uB1 GLN 252 H 0.04 0.49 0.31 -0.55 8.47 8.77 3h2uB1 GLN 252 HA -0.13 0.09 0.82 -0.75 4.36 4.39 3h2uB1 GLN 252 HB2 -0.32 -0.11 -0.18 -0.04 2.15 1.50 3h2uB1 GLN 252 HB3 0.02 0.14 -0.05 -0.04 2.02 2.10 3h2uB1 GLN 252 HG2 -0.09 0.02 0.12 -0.04 2.40 2.41 3h2uB1 GLN 252 HG3 -0.22 0.09 0.17 -0.04 2.39 2.39 3h2uB1 GLN 252 HE21 0.09 -0.04 -0.01 -0.04 6.97 6.98 3h2uB1 GLN 252 HE22 0.03 0.08 0.02 -0.04 7.69 7.78 3h2uB1 LEU 253 H -0.06 0.10 0.20 -0.55 8.37 8.07 3h2uB1 LEU 253 HA -0.04 0.20 0.81 -0.75 4.35 4.57 3h2uB1 LEU 253 HB2 -0.05 -0.08 0.11 -0.04 1.64 1.59 3h2uB1 LEU 253 HB3 -0.06 0.11 -0.06 -0.04 1.64 1.58 3h2uB1 LEU 253 HG 0.08 0.11 0.00 -0.04 1.64 1.79 3h2uB1 LEU 253 HD13 0.02 -0.06 -0.09 -0.04 0.93 0.76 3h2uB1 LEU 253 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 3h2uB1 ALA 254 H -0.26 0.59 0.37 -0.55 8.40 8.55 3h2uB1 ALA 254 HA -0.29 0.08 0.68 -0.75 4.34 4.06 3h2uB1 ALA 254 HB3 -1.07 0.07 0.13 -0.04 1.41 0.50 3h2uB1 CYS 255 H -0.09 0.27 0.17 -0.55 8.50 8.30 3h2uB1 CYS 255 HA -0.06 0.24 1.04 -0.75 4.58 5.05 3h2uB1 CYS 255 HB2 -0.05 -0.08 0.03 -0.04 2.97 2.82 3h2uB1 CYS 255 HB3 -0.03 -0.03 0.10 -0.04 2.97 2.97 3h2uB1 GLY 256 H -0.02 0.55 -0.16 -0.55 8.43 8.25 3h2uB1 GLY 256 HA2 0.00 0.16 0.45 -0.51 4.01 4.11 3h2uB1 GLY 256 HA3 0.00 -0.06 0.20 -0.51 4.01 3.65 3h2uB1 GLN 257 H 0.01 0.22 0.04 -0.55 8.47 8.19 3h2uB1 GLN 257 HA 0.00 0.20 0.74 -0.75 4.36 4.54 3h2uB1 GLN 257 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 3h2uB1 GLN 257 HB3 0.01 0.02 0.23 -0.04 2.02 2.24 3h2uB1 GLN 257 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 3h2uB1 GLN 257 HG3 0.01 -0.00 0.03 -0.04 2.39 2.39 3h2uB1 GLN 257 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 3h2uB1 GLN 257 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3h2uB1 ASP 258 H 0.00 -0.04 -0.63 -0.55 8.40 7.18 3h2uB1 ASP 258 HA 0.00 0.30 0.90 -0.75 4.63 5.07 3h2uB1 ASP 258 HB2 0.01 -0.08 0.02 -0.04 2.71 2.61 3h2uB1 ASP 258 HB3 0.01 0.10 0.10 -0.04 2.70 2.87 3h2uB1 GLY 259 H -0.00 0.19 -0.06 -0.55 8.43 8.00 3h2uB1 GLY 259 HA2 -0.00 -0.33 0.09 -0.51 4.01 3.25 3h2uB1 GLY 259 HA3 -0.01 0.13 0.29 -0.51 4.01 3.92 3h2uB1 GLN 260 H -0.00 -0.08 -0.03 -0.55 8.47 7.81 3h2uB1 GLN 260 HA -0.00 0.14 0.34 -0.75 4.36 4.09 3h2uB1 GLN 260 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.06 3h2uB1 GLN 260 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 3h2uB1 GLN 260 HG2 0.01 -0.12 -0.01 -0.04 2.40 2.24 3h2uB1 GLN 260 HG3 0.01 0.09 0.00 -0.04 2.39 2.45 3h2uB1 GLN 260 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 3h2uB1 GLN 260 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 3h2uB1 LEU 261 H 0.00 0.22 0.17 -0.55 8.37 8.22 3h2uB1 LEU 261 HA -0.04 0.30 1.05 -0.75 4.35 4.91 3h2uB1 LEU 261 HB2 -0.00 -0.08 0.12 -0.04 1.64 1.63 3h2uB1 LEU 261 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 3h2uB1 LEU 261 HG -0.03 0.01 -0.11 -0.04 1.64 1.47 3h2uB1 LEU 261 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 3h2uB1 LEU 261 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.78 3h2uB1 LYS 262 H -0.09 0.99 0.30 -0.55 8.42 9.06 3h2uB1 LYS 262 HA 0.06 0.10 0.83 -0.75 4.32 4.56 3h2uB1 LYS 262 HB2 -0.21 -0.04 0.11 -0.04 1.87 1.69 3h2uB1 LYS 262 HB3 0.23 0.06 0.01 -0.04 1.79 2.05 3h2uB1 LYS 262 HG2 -0.04 -0.01 -0.34 -0.04 1.46 1.02 3h2uB1 LYS 262 HG3 0.08 0.08 -0.14 -0.04 1.46 1.43 3h2uB1 LYS 262 HD2 0.06 0.10 -0.11 -0.04 1.69 1.70 3h2uB1 LYS 262 HD3 0.02 -0.04 -0.80 -0.04 1.68 0.82 3h2uB1 LYS 262 HE2 0.01 -0.21 -0.27 -0.04 2.99 2.48 3h2uB1 LYS 262 HE3 0.03 0.06 -0.13 -0.04 2.99 2.91 3h2uB1 GLY 263 H 0.10 0.17 0.10 -0.55 8.43 8.26 3h2uB1 GLY 263 HA2 0.09 0.05 0.26 -0.51 4.01 3.89 3h2uB1 GLY 263 HA3 0.11 0.02 0.42 -0.51 4.01 4.04 3h2uB1 PHE 264 H -0.05 1.14 0.77 -0.55 8.34 9.65 3h2uB1 PHE 264 HA 0.00 0.13 0.66 -0.75 4.62 4.66 3h2uB1 PHE 264 HB2 -0.01 0.11 0.23 -0.04 3.15 3.44 3h2uB1 PHE 264 HB3 -0.00 0.04 -0.21 -0.04 3.06 2.85 3h2uB1 PHE 264 HD2 -0.00 -0.03 -0.30 -0.04 7.28 6.91 3h2uB1 PHE 264 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.14 3h2uB1 PHE 264 HZ -0.02 -0.00 -0.26 -0.04 7.32 6.99 3h2uB1 ALA 265 H 0.28 0.54 0.44 -0.55 8.40 9.12 3h2uB1 ALA 265 HA -0.05 0.10 0.86 -0.75 4.34 4.50 3h2uB1 ALA 265 HB3 0.06 0.00 -0.05 -0.04 1.41 1.39 3h2uB1 VAL 266 H 0.14 0.41 0.28 -0.55 8.24 8.52 3h2uB1 VAL 266 HA 0.13 0.35 1.12 -0.75 4.13 4.97 3h2uB1 VAL 266 HB 0.15 -0.04 0.05 -0.04 2.12 2.24 3h2uB1 VAL 266 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.75 3h2uB1 VAL 266 HG23 0.19 -0.00 -0.28 -0.04 0.95 0.82 3h2uB1 LEU 267 H 0.11 0.74 0.39 -0.55 8.37 9.06 3h2uB1 LEU 267 HA 0.26 0.18 0.88 -0.75 4.35 4.92 3h2uB1 LEU 267 HB2 0.22 -0.07 0.01 -0.04 1.64 1.76 3h2uB1 LEU 267 HB3 0.04 0.11 0.02 -0.04 1.64 1.76 3h2uB1 LEU 267 HG 0.13 0.01 -0.16 -0.04 1.64 1.58 3h2uB1 LEU 267 HD13 0.05 0.05 0.02 -0.04 0.93 1.01 3h2uB1 LEU 267 HD23 0.10 -0.04 -0.44 -0.04 0.89 0.46 3h2uB1 GLU 268 H 0.04 0.42 0.31 -0.55 8.60 8.82 3h2uB1 GLU 268 HA 0.12 0.38 1.10 -0.75 4.29 5.14 3h2uB1 GLU 268 HB2 -0.04 -0.13 -0.08 -0.04 2.09 1.80 3h2uB1 GLU 268 HB3 0.10 -0.08 0.03 -0.04 1.99 2.00 3h2uB1 GLU 268 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 3h2uB1 GLU 268 HG3 0.06 0.12 0.09 -0.04 2.34 2.58 3h2uB1 TYR 269 H 0.20 0.51 0.32 -0.55 8.29 8.77 3h2uB1 TYR 269 HA 0.05 0.08 0.85 -0.75 4.56 4.78 3h2uB1 TYR 269 HB2 0.02 0.07 0.01 -0.04 3.06 3.12 3h2uB1 TYR 269 HB3 0.01 -0.15 0.00 -0.04 2.98 2.80 3h2uB1 TYR 269 HD2 0.04 -0.02 -0.35 -0.04 7.15 6.78 3h2uB1 TYR 269 HE2 0.04 0.09 -0.21 -0.04 6.85 6.73 3h2uB1 GLU 270 H 0.13 0.21 0.20 -0.55 8.60 8.60 3h2uB1 GLU 270 HA 0.07 0.08 0.45 -0.75 4.29 4.14 3h2uB1 GLU 270 HB2 0.08 -0.04 0.11 -0.04 2.09 2.20 3h2uB1 GLU 270 HB3 0.06 0.03 0.12 -0.04 1.99 2.15 3h2uB1 GLU 270 HG2 0.05 0.02 0.09 -0.04 2.34 2.46 3h2uB1 GLU 270 HG3 0.07 -0.01 0.20 -0.04 2.34 2.57 3h2uB1 THR 271 H 0.08 0.06 -0.08 -0.55 8.28 7.79 3h2uB1 THR 271 HA 0.05 0.34 0.98 -0.75 4.39 5.02 3h2uB1 THR 271 HB 0.02 0.13 0.15 -0.04 4.32 4.58 3h2uB1 THR 271 HG23 0.03 0.04 -0.12 -0.04 1.22 1.14 3h2uB1 ALA 272 H 0.04 0.24 0.14 -0.55 8.40 8.28 3h2uB1 ALA 272 HA 0.11 0.30 0.35 -0.75 4.34 4.35 3h2uB1 ALA 272 HB3 0.10 0.05 -0.01 -0.04 1.41 1.50 3h2uB1 GLU 273 H -0.01 0.03 -0.20 -0.55 8.60 7.87 3h2uB1 GLU 273 HA -0.03 0.12 0.48 -0.75 4.29 4.10 3h2uB1 GLU 273 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.11 3h2uB1 GLU 273 HB3 -0.05 0.03 0.01 -0.04 1.99 1.93 3h2uB1 GLU 273 HG2 -0.04 -0.01 0.07 -0.04 2.34 2.32 3h2uB1 GLU 273 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 3h2uB1 MET 274 H -0.09 0.03 -0.25 -0.55 8.47 7.61 3h2uB1 MET 274 HA -0.80 0.12 0.37 -0.75 4.52 3.45 3h2uB1 MET 274 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 3h2uB1 MET 274 HB3 -0.12 0.08 0.01 -0.04 2.03 1.96 3h2uB1 MET 274 HG2 -0.20 0.11 0.03 -0.04 2.63 2.52 3h2uB1 MET 274 HG3 -0.08 -0.09 0.03 -0.04 2.56 2.38 3h2uB1 MET 274 HE3 0.26 0.04 0.11 -0.04 2.10 2.47 3h2uB1 ALA 275 H -0.08 0.32 -0.30 -0.55 8.40 7.79 3h2uB1 ALA 275 HA -0.80 0.07 0.35 -0.75 4.34 3.21 3h2uB1 ALA 275 HB3 0.05 0.08 -0.03 -0.04 1.41 1.47 3h2uB1 GLU 276 H 0.04 0.45 -0.18 -0.55 8.60 8.36 3h2uB1 GLU 276 HA 0.39 0.04 0.30 -0.75 4.29 4.26 3h2uB1 GLU 276 HB2 0.15 0.12 0.18 -0.04 2.09 2.51 3h2uB1 GLU 276 HB3 0.03 0.02 0.23 -0.04 1.99 2.24 3h2uB1 GLU 276 HG2 0.08 0.01 -0.11 -0.04 2.34 2.28 3h2uB1 GLU 276 HG3 0.22 0.03 0.06 -0.04 2.34 2.60 3h2uB1 GLU 277 H -0.09 0.48 -0.13 -0.55 8.60 8.32 3h2uB1 GLU 277 HA 0.01 -0.00 0.31 -0.75 4.29 3.85 3h2uB1 GLU 277 HB2 -0.03 0.05 0.05 -0.04 2.09 2.12 3h2uB1 GLU 277 HB3 0.11 0.01 0.00 -0.04 1.99 2.07 3h2uB1 GLU 277 HG2 0.02 -0.07 0.02 -0.04 2.34 2.28 3h2uB1 GLU 277 HG3 -0.05 0.24 0.10 -0.04 2.34 2.59 3h2uB1 ALA 278 H -0.22 0.41 -0.32 -0.55 8.40 7.72 3h2uB1 ALA 278 HA -0.03 -0.01 0.34 -0.75 4.34 3.88 3h2uB1 ALA 278 HB3 -0.45 0.04 0.08 -0.04 1.41 1.04 3h2uB1 GLN 279 H -0.23 0.67 -0.15 -0.55 8.47 8.20 3h2uB1 GLN 279 HA -0.16 -0.02 0.35 -0.75 4.36 3.77 3h2uB1 GLN 279 HB2 -0.58 -0.00 -0.03 -0.04 2.15 1.49 3h2uB1 GLN 279 HB3 -0.24 0.08 0.08 -0.04 2.02 1.90 3h2uB1 GLN 279 HG2 -0.24 -0.01 -0.17 -0.04 2.40 1.95 3h2uB1 GLN 279 HG3 -0.71 -0.11 -0.19 -0.04 2.39 1.34 3h2uB1 GLN 279 HE21 0.02 -0.10 0.01 -0.04 6.97 6.86 3h2uB1 GLN 279 HE22 -0.05 0.87 0.26 -0.04 7.69 8.73 3h2uB1 GLN 280 H -0.03 0.47 -0.11 -0.55 8.47 8.26 3h2uB1 GLN 280 HA 0.01 -0.00 0.37 -0.75 4.36 3.98 3h2uB1 GLN 280 HB2 0.04 -0.03 0.09 -0.04 2.15 2.21 3h2uB1 GLN 280 HB3 0.01 0.14 0.13 -0.04 2.02 2.27 3h2uB1 GLN 280 HG2 0.02 0.04 -0.17 -0.04 2.40 2.24 3h2uB1 GLN 280 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 3h2uB1 GLN 280 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 3h2uB1 GLN 280 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 3h2uB1 GLN 281 H -0.01 0.39 -0.25 -0.55 8.47 8.05 3h2uB1 GLN 281 HA 0.01 0.05 0.60 -0.75 4.36 4.27 3h2uB1 GLN 281 HB2 0.02 -0.07 0.03 -0.04 2.15 2.09 3h2uB1 GLN 281 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 3h2uB1 GLN 281 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 3h2uB1 GLN 281 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.27 3h2uB1 GLN 281 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3h2uB1 GLN 281 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 3h2uB1 ALA 282 H -0.02 0.64 0.03 -0.55 8.40 8.50 3h2uB1 ALA 282 HA 0.00 0.05 0.47 -0.75 4.34 4.11 3h2uB1 ALA 282 HB3 -0.01 -0.04 -0.00 -0.04 1.41 1.32 3h2uB1 ASP 283 H -0.02 0.59 -0.05 -0.55 8.40 8.37 3h2uB1 ASP 283 HA -0.01 -0.09 0.36 -0.75 4.63 4.13 3h2uB1 ASP 283 HB2 -0.03 0.11 0.22 -0.04 2.71 2.97 3h2uB1 ASP 283 HB3 -0.00 0.07 0.12 -0.04 2.70 2.85 3h2uB1 GLY 284 H 0.02 0.62 0.29 -0.55 8.43 8.80 3h2uB1 GLY 284 HA2 0.05 -0.03 0.37 -0.51 4.01 3.89 3h2uB1 GLY 284 HA3 0.03 0.08 0.71 -0.51 4.01 4.32 3h2uB1 LEU 285 H 0.02 0.46 -0.33 -0.55 8.37 7.98 3h2uB1 LEU 285 HA 0.04 -0.08 0.35 -0.75 4.35 3.90 3h2uB1 LEU 285 HB2 0.01 0.46 0.18 -0.04 1.64 2.25 3h2uB1 LEU 285 HB3 -0.01 -0.11 -0.05 -0.04 1.64 1.43 3h2uB1 LEU 285 HG 0.00 -0.13 0.11 -0.04 1.64 1.59 3h2uB1 LEU 285 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 3h2uB1 LEU 285 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.88 3h2uB1 SER 286 H -0.01 0.03 0.20 -0.55 8.46 8.12 3h2uB1 SER 286 HA -0.23 0.30 0.55 -0.75 4.49 4.36 3h2uB1 SER 286 HB2 -0.18 -0.01 0.06 -0.04 3.95 3.78 3h2uB1 SER 286 HB3 -0.09 -0.07 0.04 -0.04 3.93 3.77 3h2uB1 LEU 287 H -0.14 0.49 0.10 -0.55 8.37 8.28 3h2uB1 LEU 287 HA -0.03 -0.06 0.44 -0.75 4.35 3.94 3h2uB1 LEU 287 HB2 -0.05 0.20 -0.06 -0.04 1.64 1.68 3h2uB1 LEU 287 HB3 -0.13 0.07 -0.07 -0.04 1.64 1.47 3h2uB1 LEU 287 HG 0.01 -0.09 -0.01 -0.04 1.64 1.51 3h2uB1 LEU 287 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.79 3h2uB1 LEU 287 HD23 -0.36 -0.03 -0.20 -0.04 0.89 0.26 3h2uB1 GLY 288 H 0.01 0.08 0.14 -0.55 8.43 8.12 3h2uB1 GLY 288 HA2 0.06 0.01 0.36 -0.51 4.01 3.94 3h2uB1 GLY 288 HA3 0.03 0.09 0.58 -0.51 4.01 4.19 3h2uB1 GLY 289 H 0.01 0.11 0.17 -0.55 8.43 8.17 3h2uB1 GLY 289 HA2 -0.03 0.12 0.52 -0.51 4.01 4.11 3h2uB1 GLY 289 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 3h2uB1 SER 290 H -0.09 0.29 -0.63 -0.55 8.46 7.48 3h2uB1 SER 290 HA -0.12 0.19 1.10 -0.75 4.49 4.90 3h2uB1 SER 290 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 3h2uB1 SER 290 HB3 -0.03 -0.18 -0.22 -0.04 3.93 3.45 3h2uB1 HIS 291 H 0.07 0.10 0.14 -0.55 8.41 8.18 3h2uB1 HIS 291 HA -0.03 0.26 0.49 -0.75 4.63 4.60 3h2uB1 HIS 291 HB2 -0.01 -0.10 0.16 -0.04 3.26 3.26 3h2uB1 HIS 291 HB3 -0.02 0.14 0.02 -0.04 3.20 3.30 3h2uB1 HIS 291 HD2 -0.01 0.27 0.02 -0.04 6.97 7.21 3h2uB1 HIS 291 HE1 -0.00 -0.04 0.00 -0.04 7.75 7.67 3h2uB1 LEU 292 H 0.00 0.75 0.10 -0.55 8.37 8.67 3h2uB1 LEU 292 HA -0.02 0.15 0.52 -0.75 4.35 4.24 3h2uB1 LEU 292 HB2 -0.03 0.05 0.01 -0.04 1.64 1.64 3h2uB1 LEU 292 HB3 -0.04 -0.03 -0.10 -0.04 1.64 1.43 3h2uB1 LEU 292 HG -0.10 0.19 -0.07 -0.04 1.64 1.62 3h2uB1 LEU 292 HD13 -0.14 -0.05 -0.13 -0.04 0.93 0.57 3h2uB1 LEU 292 HD23 -0.13 -0.02 -0.43 -0.04 0.89 0.27 3h2uB1 ARG 293 H -0.01 0.56 0.31 -0.55 8.46 8.77 3h2uB1 ARG 293 HA 0.00 0.09 0.84 -0.75 4.34 4.52 3h2uB1 ARG 293 HB2 0.00 0.05 0.03 -0.04 1.90 1.94 3h2uB1 ARG 293 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.71 3h2uB1 ARG 293 HG2 -0.01 -0.02 -0.22 -0.04 1.67 1.39 3h2uB1 ARG 293 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 3h2uB1 ARG 293 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 3h2uB1 ARG 293 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 3h2uB1 VAL 294 H -0.01 0.21 0.11 -0.55 8.24 8.00 3h2uB1 VAL 294 HA -0.03 0.35 1.09 -0.75 4.13 4.79 3h2uB1 VAL 294 HB -0.04 -0.02 0.07 -0.04 2.12 2.09 3h2uB1 VAL 294 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.66 3h2uB1 VAL 294 HG23 -0.02 -0.02 -0.46 -0.04 0.95 0.42 3h2uB1 SER 295 H -0.04 0.58 0.30 -0.55 8.46 8.75 3h2uB1 SER 295 HA -0.03 0.20 0.97 -0.75 4.49 4.88 3h2uB1 SER 295 HB2 0.03 0.07 0.01 -0.04 3.95 4.01 3h2uB1 SER 295 HB3 0.07 0.03 0.12 -0.04 3.93 4.10 3h2uB1 PHE 296 H 0.32 0.21 0.19 -0.55 8.34 8.50 3h2uB1 PHE 296 HA 0.03 0.11 0.79 -0.75 4.62 4.80 3h2uB1 PHE 296 HB2 0.21 0.12 0.13 -0.04 3.15 3.57 3h2uB1 PHE 296 HB3 0.10 0.12 0.05 -0.04 3.06 3.29 3h2uB1 PHE 296 HD2 0.07 0.05 0.06 -0.04 7.28 7.43 3h2uB1 PHE 296 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 3h2uB1 PHE 296 HZ 0.02 -0.08 -0.00 -0.04 7.32 7.21 3h2uB1 CYS 297 H 0.08 0.47 0.08 -0.55 8.50 8.59 3h2uB1 CYS 297 HA -0.07 0.11 0.55 -0.75 4.58 4.41 3h2uB1 CYS 297 HB2 -0.05 -0.05 -0.21 -0.04 2.97 2.62 3h2uB1 CYS 297 HB3 -0.13 0.02 -0.09 -0.04 2.97 2.73 3h2uB1 ALA 298 H -0.14 0.07 0.00 -0.55 8.40 7.78 3h2uB1 ALA 298 HA -0.59 0.11 0.38 -0.75 4.34 3.49 3h2uB1 ALA 298 HB3 -0.19 0.00 -0.04 -0.04 1.41 1.15 3h2uB1 PRO 299 HA -0.07 -0.10 0.38 -0.51 4.44 4.14 3h2uB1 PRO 299 HB2 0.07 0.18 -0.11 -0.04 2.28 2.37 3h2uB1 PRO 299 HB3 -0.01 -0.05 -0.29 -0.04 2.02 1.63 3h2uB1 PRO 299 HG2 0.29 -0.03 -0.10 -0.04 2.03 2.15 3h2uB1 PRO 299 HG3 0.18 0.21 -0.07 -0.04 2.03 2.32 3h2uB1 PRO 299 HD2 -0.37 0.03 0.09 -0.04 3.68 3.38 3h2uB1 PRO 299 HD3 -1.33 0.13 0.15 -0.04 3.65 2.55 3h2uB1 GLY 300 H 0.01 0.10 0.06 -0.55 8.43 8.05 3h2uB1 GLY 300 HA2 0.08 -0.06 0.27 -0.51 4.01 3.79 3h2uB1 GLY 300 HA3 0.09 0.22 0.88 -0.51 4.01 4.69 3h2uB1 PRO 301 HA 0.01 0.03 0.37 -0.51 4.44 4.34 3h2uB1 PRO 301 HB2 -0.09 -0.02 -0.15 -0.04 2.28 1.98 3h2uB1 PRO 301 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.91 3h2uB1 PRO 301 HG2 -0.24 0.05 -0.06 -0.04 2.03 1.75 3h2uB1 PRO 301 HG3 0.09 0.02 0.02 -0.04 2.03 2.12 3h2uB1 PRO 301 HD2 -0.18 0.33 -0.33 -0.04 3.68 3.47 3h2uB1 PRO 301 HD3 0.06 0.15 0.13 -0.04 3.65 3.95 3h2uB1 PRO 302 HA -0.08 0.25 0.69 -0.51 4.44 4.80 3h2uB1 PRO 302 HB2 -0.08 -0.12 0.05 -0.04 2.28 2.09 3h2uB1 PRO 302 HB3 -0.04 0.08 0.11 -0.04 2.02 2.12 3h2uB1 PRO 302 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 3h2uB1 PRO 302 HG3 -0.01 0.18 -0.01 -0.04 2.03 2.15 3h2uB1 PRO 302 HD2 -0.03 0.00 0.20 -0.04 3.68 3.82 3h2uB1 PRO 302 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 3h2uB1 GLY 303 H -0.29 0.19 0.04 -0.55 8.43 7.82 3h2uB1 GLY 303 HA2 -0.55 0.10 0.18 -0.51 4.01 3.22 3h2uB1 GLY 303 HA3 -1.56 0.05 0.17 -0.51 4.01 2.16 3h2uB1 ARG 304 H -0.45 0.08 -0.25 -0.55 8.46 7.28 3h2uB1 ARG 304 HA -0.02 0.08 0.32 -0.75 4.34 3.97 3h2uB1 ARG 304 HB2 -0.04 -0.04 0.05 -0.04 1.90 1.83 3h2uB1 ARG 304 HB3 -0.03 0.04 -0.05 -0.04 1.80 1.72 3h2uB1 ARG 304 HG2 0.05 0.03 -0.03 -0.04 1.67 1.68 3h2uB1 ARG 304 HG3 0.11 0.02 0.02 -0.04 1.67 1.79 3h2uB1 ARG 304 HD2 0.24 0.01 0.00 -0.04 3.22 3.43 3h2uB1 ARG 304 HD3 0.12 -0.04 0.01 -0.04 3.22 3.27 3h2uB1 SER 305 H -0.10 0.13 -0.17 -0.55 8.46 7.77 3h2uB1 SER 305 HA -0.01 0.05 0.49 -0.75 4.49 4.26 3h2uB1 SER 305 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 3h2uB1 SER 305 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 3h2uB1 MET 306 H -0.12 0.50 -0.15 -0.55 8.47 8.15 3h2uB1 MET 306 HA -0.10 0.03 0.31 -0.75 4.52 4.01 3h2uB1 MET 306 HB2 -0.14 0.07 -0.18 -0.04 2.15 1.87 3h2uB1 MET 306 HB3 -0.14 0.02 -0.11 -0.04 2.03 1.77 3h2uB1 MET 306 HG2 -0.13 -0.01 -0.17 -0.04 2.63 2.28 3h2uB1 MET 306 HG3 -0.17 -0.01 -0.20 -0.04 2.56 2.14 3h2uB1 MET 306 HE3 -0.53 -0.01 -0.05 -0.04 2.10 1.47 3h2uB1 LEU 307 H -0.11 0.59 -0.28 -0.55 8.37 8.03 3h2uB1 LEU 307 HA 0.09 -0.01 0.29 -0.75 4.35 3.97 3h2uB1 LEU 307 HB2 -0.01 0.22 0.09 -0.04 1.64 1.90 3h2uB1 LEU 307 HB3 0.05 0.05 0.01 -0.04 1.64 1.71 3h2uB1 LEU 307 HG 0.12 -0.07 -0.05 -0.04 1.64 1.59 3h2uB1 LEU 307 HD13 0.15 0.03 -0.12 -0.04 0.93 0.95 3h2uB1 LEU 307 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 3h2uB1 ALA 308 H 0.01 0.37 -0.18 -0.55 8.40 8.05 3h2uB1 ALA 308 HA 0.04 0.02 0.38 -0.75 4.34 4.02 3h2uB1 ALA 308 HB3 0.03 0.01 0.13 -0.04 1.41 1.55 3h2uB1 ALA 309 H 0.03 0.72 0.03 -0.55 8.40 8.62 3h2uB1 ALA 309 HA 0.09 -0.03 0.34 -0.75 4.34 3.99 3h2uB1 ALA 309 HB3 0.08 0.01 0.08 -0.04 1.41 1.53 3h2uB1 LEU 310 H -0.05 0.92 -0.11 -0.55 8.37 8.58 3h2uB1 LEU 310 HA -0.14 -0.01 0.38 -0.75 4.35 3.82 3h2uB1 LEU 310 HB2 0.13 0.07 0.05 -0.04 1.64 1.86 3h2uB1 LEU 310 HB3 -0.24 -0.04 -0.03 -0.04 1.64 1.29 3h2uB1 LEU 310 HG -0.33 0.11 -0.01 -0.04 1.64 1.36 3h2uB1 LEU 310 HD13 -0.18 -0.03 -0.17 -0.04 0.93 0.51 3h2uB1 LEU 310 HD23 -0.82 -0.01 -0.07 -0.04 0.89 -0.05 3h2uB1 ILE 311 H 0.15 0.71 -0.07 -0.55 8.25 8.48 3h2uB1 ILE 311 HA 0.23 -0.06 0.34 -0.75 4.18 3.94 3h2uB1 ILE 311 HB 0.07 0.15 0.26 -0.04 1.89 2.33 3h2uB1 ILE 311 HG12 -0.00 -0.08 -0.15 -0.04 1.49 1.22 3h2uB1 ILE 311 HG13 0.10 -0.06 -0.02 -0.04 1.21 1.18 3h2uB1 ILE 311 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.70 3h2uB1 ILE 311 HD13 -0.03 0.04 -0.10 -0.04 0.88 0.75 3h2uB1 ALA 312 H 0.08 0.85 -0.04 -0.55 8.40 8.73 3h2uB1 ALA 312 HA 0.06 -0.03 0.48 -0.75 4.34 4.10 3h2uB1 ALA 312 HB3 0.06 0.00 0.03 -0.04 1.41 1.47 3h2uB1 ALA 313 H 0.10 0.61 -0.09 -0.55 8.40 8.47 3h2uB1 ALA 313 HA 0.09 0.02 0.49 -0.75 4.34 4.18 3h2uB1 ALA 313 HB3 0.19 0.01 0.11 -0.04 1.41 1.68 3h2uB1 GLN 314 H 0.06 0.56 0.02 -0.55 8.47 8.56 3h2uB1 GLN 314 HA 0.03 0.06 0.27 -0.75 4.36 3.96 3h2uB1 GLN 314 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.10 3h2uB1 GLN 314 HB3 0.07 0.16 0.07 -0.04 2.02 2.28 3h2uB1 GLN 314 HG2 0.07 0.04 -0.44 -0.04 2.40 2.03 3h2uB1 GLN 314 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.36 3h2uB1 GLN 314 HE21 0.32 -0.15 -0.09 -0.04 6.97 7.01 3h2uB1 GLN 314 HE22 0.17 0.23 -0.06 -0.04 7.69 7.99 3h2uB1 ALA 315 H 0.06 0.12 -0.96 -0.55 8.40 7.08 3h2uB1 ALA 315 HA 0.05 -0.06 0.41 -0.75 4.34 3.98 3h2uB1 ALA 315 HB3 0.05 0.15 0.17 -0.04 1.41 1.74 3h2uB1 THR 316 H 0.04 0.50 -0.03 -0.55 8.28 8.24 3h2uB1 THR 316 HA 0.02 -0.06 0.30 -0.75 4.39 3.90 3h2uB1 THR 316 HB 0.02 -0.08 0.19 -0.04 4.32 4.41 3h2uB1 THR 316 HG23 0.03 0.07 0.13 -0.04 1.22 1.41 3h2uB1 ALA 317 H 0.03 0.97 -0.69 -0.55 8.40 8.16 3h2uB1 ALA 317 HA 0.02 0.07 0.05 -0.75 4.34 3.72 3h2uB1 ALA 317 HB3 0.02 0.04 0.11 -0.04 1.41 1.54