============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 6 1.000 52.582 37.734 79.836 -99.200 -91.000 HIS 16 0.900 51.915 34.006 80.160 -99.200 -91.000 PHE 24 1.000 50.728 41.797 79.769 -99.200 -91.000 TYR 28 0.840 46.419 46.991 83.643 -99.200 -91.000 TYR 36 0.840 45.997 48.961 72.965 -99.200 -91.000 TRP 41 1.040 47.797 37.456 79.765 -99.200 -91.000 TRP6 41 1.020 47.101 37.665 82.016 -99.200 -91.000 PHE 46 1.000 36.365 33.593 80.756 -99.200 -91.000 TRP 57 1.040 54.461 31.541 89.936 -99.200 -91.000 TRP6 57 1.020 55.165 30.518 87.923 -99.200 -91.000 HIS 76 0.900 47.291 30.899 117.932 -99.200 -91.000 HIS 81 0.900 36.288 36.424 100.283 -99.200 -91.000 PHE 105 1.000 37.399 38.075 111.869 -99.200 -91.000 HIS 115 0.900 22.312 41.519 94.293 -99.200 -91.000 TRP 129 1.040 32.666 50.497 113.987 -99.200 -91.000 TRP6 129 1.020 32.931 50.224 111.649 -99.200 -91.000 PHE 138 1.000 44.212 46.304 110.365 -99.200 -91.000 TYR 164 0.840 35.744 43.209 89.870 -99.200 -91.000 PHE 206 1.000 23.063 22.647 94.357 -99.200 -91.000 PHE 302 1.000 29.481 43.764 117.706 -99.200 -91.000 PHE 305 1.000 34.477 45.923 115.698 -99.200 -91.000 PHE 319 1.000 19.307 46.039 120.320 -99.200 -91.000 HIS 328 0.900 3.059 47.492 105.207 -99.200 -91.000 TYR 344 0.840 20.975 35.706 94.670 -99.200 -91.000 HIS 366 0.900 23.887 53.328 108.159 -99.200 -91.000 TYR 371 0.840 13.226 40.081 112.996 -99.200 -91.000 TYR 390 0.840 11.278 47.111 111.131 -99.200 -91.000 HIS 391 0.900 7.146 52.265 105.496 -99.200 -91.000 HIS 402 0.900 11.886 44.035 93.939 -99.200 -91.000 TYR 407 0.840 8.782 34.959 102.924 -99.200 -91.000 HIS 414 0.900 10.618 17.238 102.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsjB1 MET 1 HA 0.03 -0.07 0.17 -0.75 4.52 3.89 2dsjB1 MET 1 HB2 0.07 -0.06 0.00 -0.04 2.15 2.12 2dsjB1 MET 1 HB3 0.06 -0.01 0.00 -0.04 2.03 2.04 2dsjB1 MET 1 HG2 0.09 -0.02 -0.09 -0.04 2.63 2.56 2dsjB1 MET 1 HG3 0.13 0.14 -0.33 -0.04 2.56 2.46 2dsjB1 MET 1 HE3 0.09 0.06 -0.24 -0.04 2.10 1.96 2dsjB1 ASN 2 H 0.05 0.04 0.08 -0.55 8.53 8.14 2dsjB1 ASN 2 HA 0.04 0.21 0.45 -0.75 4.76 4.71 2dsjB1 ASN 2 HB2 0.05 0.02 0.13 -0.04 2.88 3.04 2dsjB1 ASN 2 HB3 0.04 0.08 0.13 -0.04 2.79 3.00 2dsjB1 ASN 2 HD21 0.04 0.03 0.02 -0.04 7.03 7.09 2dsjB1 ASN 2 HD22 0.04 0.09 0.06 -0.04 7.74 7.89 2dsjB1 PRO 3 HA 0.28 0.12 0.43 -0.51 4.44 4.77 2dsjB1 PRO 3 HB2 0.14 -0.02 0.09 -0.04 2.28 2.45 2dsjB1 PRO 3 HB3 0.28 0.05 0.07 -0.04 2.02 2.38 2dsjB1 PRO 3 HG2 0.02 0.11 0.10 -0.04 2.03 2.22 2dsjB1 PRO 3 HG3 0.06 0.13 0.08 -0.04 2.03 2.25 2dsjB1 PRO 3 HD2 0.06 0.06 0.23 -0.04 3.68 3.99 2dsjB1 PRO 3 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 2dsjB1 VAL 4 H 0.11 0.16 -0.13 -0.55 8.24 7.83 2dsjB1 VAL 4 HA 0.13 0.10 0.42 -0.75 4.13 4.03 2dsjB1 VAL 4 HB 0.08 -0.01 0.02 -0.04 2.12 2.17 2dsjB1 VAL 4 HG13 0.07 0.02 -0.07 -0.04 0.97 0.96 2dsjB1 VAL 4 HG23 0.10 0.02 0.03 -0.04 0.95 1.06 2dsjB1 ALA 5 H 0.09 0.14 -0.33 -0.55 8.40 7.75 2dsjB1 ALA 5 HA 0.06 0.08 0.41 -0.75 4.34 4.13 2dsjB1 ALA 5 HB3 0.07 0.04 0.01 -0.04 1.41 1.49 2dsjB1 PHE 6 H 0.17 0.35 -0.31 -0.55 8.34 8.00 2dsjB1 PHE 6 HA -0.04 0.03 0.37 -0.75 4.62 4.22 2dsjB1 PHE 6 HB2 -0.18 0.11 -0.02 -0.04 3.15 3.02 2dsjB1 PHE 6 HB3 -0.45 0.10 0.10 -0.04 3.06 2.77 2dsjB1 PHE 6 HD2 -1.19 0.00 -0.13 -0.04 7.28 5.92 2dsjB1 PHE 6 HE2 -1.54 -0.06 -0.18 -0.04 7.38 5.55 2dsjB1 PHE 6 HZ -0.92 -0.04 -0.06 -0.04 7.32 6.26 2dsjB1 ILE 7 H 0.10 0.53 -0.10 -0.55 8.25 8.23 2dsjB1 ILE 7 HA 0.19 0.02 0.37 -0.75 4.18 4.01 2dsjB1 ILE 7 HB 0.12 0.08 0.12 -0.04 1.89 2.17 2dsjB1 ILE 7 HG12 0.28 -0.02 0.03 -0.04 1.49 1.74 2dsjB1 ILE 7 HG13 0.17 0.26 0.12 -0.04 1.21 1.71 2dsjB1 ILE 7 HG23 0.14 -0.01 -0.21 -0.04 0.93 0.80 2dsjB1 ILE 7 HD13 0.23 -0.06 0.00 -0.04 0.88 1.02 2dsjB1 ARG 8 H 0.06 0.56 -0.16 -0.55 8.46 8.37 2dsjB1 ARG 8 HA 0.03 0.01 0.34 -0.75 4.34 3.96 2dsjB1 ARG 8 HB2 0.04 0.03 0.10 -0.04 1.90 2.03 2dsjB1 ARG 8 HB3 0.04 0.05 0.10 -0.04 1.80 1.94 2dsjB1 ARG 8 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 2dsjB1 ARG 8 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 2dsjB1 ARG 8 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 2dsjB1 ARG 8 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 2dsjB1 GLU 9 H 0.00 0.45 -0.45 -0.55 8.60 8.06 2dsjB1 GLU 9 HA -0.02 -0.01 0.34 -0.75 4.29 3.85 2dsjB1 GLU 9 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 2dsjB1 GLU 9 HB3 -0.03 0.19 0.11 -0.04 1.99 2.22 2dsjB1 GLU 9 HG2 -0.14 0.04 -0.42 -0.04 2.34 1.77 2dsjB1 GLU 9 HG3 -0.02 -0.05 -0.09 -0.04 2.34 2.14 2dsjB1 LYS 10 H -0.01 0.41 -0.14 -0.55 8.42 8.11 2dsjB1 LYS 10 HA -0.22 0.18 0.47 -0.75 4.32 4.00 2dsjB1 LYS 10 HB2 0.15 -0.05 0.05 -0.04 1.87 1.97 2dsjB1 LYS 10 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 2dsjB1 LYS 10 HG2 -0.35 -0.07 -0.14 -0.04 1.46 0.86 2dsjB1 LYS 10 HG3 -0.21 -0.03 -0.52 -0.04 1.46 0.65 2dsjB1 LYS 10 HD2 -0.17 0.14 -0.09 -0.04 1.69 1.52 2dsjB1 LYS 10 HD3 -0.17 -0.01 0.05 -0.04 1.68 1.50 2dsjB1 LYS 10 HE2 -0.64 -0.03 -0.02 -0.04 2.99 2.26 2dsjB1 LYS 10 HE3 -0.03 -0.14 -0.02 -0.04 2.99 2.77 2dsjB1 ARG 11 H -0.02 0.56 -0.10 -0.55 8.46 8.35 2dsjB1 ARG 11 HA -0.04 0.00 0.40 -0.75 4.34 3.94 2dsjB1 ARG 11 HB2 0.00 -0.01 0.05 -0.04 1.90 1.91 2dsjB1 ARG 11 HB3 -0.00 0.13 0.11 -0.04 1.80 2.00 2dsjB1 ARG 11 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 2dsjB1 ARG 11 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2dsjB1 ARG 11 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2dsjB1 ARG 11 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.10 2dsjB1 GLU 12 H -0.04 0.37 -0.46 -0.55 8.60 7.93 2dsjB1 GLU 12 HA -0.03 0.09 0.61 -0.75 4.29 4.21 2dsjB1 GLU 12 HB2 -0.03 0.08 0.09 -0.04 2.09 2.20 2dsjB1 GLU 12 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.98 2dsjB1 GLU 12 HG2 -0.01 0.13 -0.01 -0.04 2.34 2.41 2dsjB1 GLU 12 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.19 2dsjB1 GLY 13 H -0.07 0.55 -0.50 -0.55 8.43 7.86 2dsjB1 GLY 13 HA2 -0.08 0.10 0.31 -0.51 4.01 3.83 2dsjB1 GLY 13 HA3 -0.06 0.02 0.50 -0.51 4.01 3.96 2dsjB1 LYS 14 H -0.10 0.35 -0.10 -0.55 8.42 8.02 2dsjB1 LYS 14 HA -0.06 0.07 0.59 -0.75 4.32 4.16 2dsjB1 LYS 14 HB2 -0.08 0.13 0.01 -0.04 1.87 1.89 2dsjB1 LYS 14 HB3 -0.05 -0.05 0.00 -0.04 1.79 1.65 2dsjB1 LYS 14 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 2dsjB1 LYS 14 HG3 -0.04 0.07 -0.14 -0.04 1.46 1.32 2dsjB1 LYS 14 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 2dsjB1 LYS 14 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2dsjB1 LYS 14 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2dsjB1 LYS 14 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2dsjB1 LYS 15 H -0.04 0.10 0.13 -0.55 8.42 8.05 2dsjB1 LYS 15 HA -0.12 0.12 0.72 -0.75 4.32 4.28 2dsjB1 LYS 15 HB2 -0.03 0.04 0.07 -0.04 1.87 1.90 2dsjB1 LYS 15 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 2dsjB1 LYS 15 HG2 0.15 0.22 -0.20 -0.04 1.46 1.59 2dsjB1 LYS 15 HG3 0.01 -0.12 0.06 -0.04 1.46 1.36 2dsjB1 LYS 15 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 2dsjB1 LYS 15 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2dsjB1 LYS 15 HE2 0.17 0.08 -0.02 -0.04 2.99 3.18 2dsjB1 LYS 15 HE3 -0.21 -0.17 -0.00 -0.04 2.99 2.56 2dsjB1 HIS 16 H 0.00 0.09 0.10 -0.55 8.41 8.06 2dsjB1 HIS 16 HA 0.09 0.12 0.43 -0.75 4.63 4.50 2dsjB1 HIS 16 HB2 0.30 -0.05 -0.03 -0.04 3.26 3.44 2dsjB1 HIS 16 HB3 0.30 0.01 -0.02 -0.04 3.20 3.44 2dsjB1 HIS 16 HD2 0.34 -0.03 -0.03 -0.04 6.97 7.21 2dsjB1 HIS 16 HE1 -0.82 0.23 0.00 -0.04 7.75 7.12 2dsjB1 ARG 17 H 0.25 0.14 0.15 -0.55 8.46 8.45 2dsjB1 ARG 17 HA 0.15 0.17 0.64 -0.75 4.34 4.54 2dsjB1 ARG 17 HB2 0.07 -0.07 0.13 -0.04 1.90 1.99 2dsjB1 ARG 17 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 2dsjB1 ARG 17 HG2 0.07 0.06 0.02 -0.04 1.67 1.78 2dsjB1 ARG 17 HG3 0.11 0.05 0.01 -0.04 1.67 1.80 2dsjB1 ARG 17 HD2 0.05 0.05 0.00 -0.04 3.22 3.28 2dsjB1 ARG 17 HD3 0.06 0.01 0.02 -0.04 3.22 3.26 2dsjB1 ARG 18 H -0.48 0.22 0.11 -0.55 8.46 7.76 2dsjB1 ARG 18 HA -0.31 0.08 0.28 -0.75 4.34 3.64 2dsjB1 ARG 18 HB2 -2.30 0.06 0.12 -0.04 1.90 -0.27 2dsjB1 ARG 18 HB3 -0.70 -0.03 0.12 -0.04 1.80 1.15 2dsjB1 ARG 18 HG2 -0.46 0.02 -0.22 -0.04 1.67 0.96 2dsjB1 ARG 18 HG3 -0.73 -0.01 0.00 -0.04 1.67 0.89 2dsjB1 ARG 18 HD2 -1.82 0.00 0.00 -0.04 3.22 1.36 2dsjB1 ARG 18 HD3 -0.58 0.02 -0.02 -0.04 3.22 2.60 2dsjB1 GLU 19 H -0.21 0.11 -0.13 -0.55 8.60 7.83 2dsjB1 GLU 19 HA -0.13 0.10 0.36 -0.75 4.29 3.86 2dsjB1 GLU 19 HB2 -0.07 0.08 -0.06 -0.04 2.09 2.00 2dsjB1 GLU 19 HB3 -0.10 0.06 0.07 -0.04 1.99 1.98 2dsjB1 GLU 19 HG2 -0.06 -0.09 -0.03 -0.04 2.34 2.11 2dsjB1 GLU 19 HG3 -0.06 0.09 -0.01 -0.04 2.34 2.32 2dsjB1 ASP 20 H -0.02 0.14 -0.33 -0.55 8.40 7.65 2dsjB1 ASP 20 HA -0.10 0.15 0.50 -0.75 4.63 4.42 2dsjB1 ASP 20 HB2 0.17 -0.02 0.12 -0.04 2.71 2.94 2dsjB1 ASP 20 HB3 0.13 0.03 -0.01 -0.04 2.70 2.82 2dsjB1 LEU 21 H 0.05 0.43 -0.11 -0.55 8.37 8.20 2dsjB1 LEU 21 HA -0.33 0.03 0.41 -0.75 4.35 3.70 2dsjB1 LEU 21 HB2 0.30 -0.05 -0.00 -0.04 1.64 1.85 2dsjB1 LEU 21 HB3 0.16 0.14 0.08 -0.04 1.64 1.97 2dsjB1 LEU 21 HG 0.12 0.03 -0.28 -0.04 1.64 1.47 2dsjB1 LEU 21 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 2dsjB1 LEU 21 HD23 0.44 -0.02 -0.10 -0.04 0.89 1.17 2dsjB1 GLU 22 H -0.08 0.52 -0.15 -0.55 8.60 8.34 2dsjB1 GLU 22 HA -0.06 0.04 0.40 -0.75 4.29 3.92 2dsjB1 GLU 22 HB2 -0.10 0.07 0.10 -0.04 2.09 2.13 2dsjB1 GLU 22 HB3 -0.07 0.01 0.00 -0.04 1.99 1.89 2dsjB1 GLU 22 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 2dsjB1 GLU 22 HG3 -0.08 0.17 0.01 -0.04 2.34 2.40 2dsjB1 ALA 23 H -0.14 0.51 -0.15 -0.55 8.40 8.07 2dsjB1 ALA 23 HA -0.11 0.02 0.35 -0.75 4.34 3.84 2dsjB1 ALA 23 HB3 -0.12 0.02 0.10 -0.04 1.41 1.38 2dsjB1 PHE 24 H -0.33 0.55 -0.21 -0.55 8.34 7.80 2dsjB1 PHE 24 HA -0.38 0.02 0.41 -0.75 4.62 3.92 2dsjB1 PHE 24 HB2 -1.44 0.08 0.09 -0.04 3.15 1.83 2dsjB1 PHE 24 HB3 -1.16 0.07 0.13 -0.04 3.06 2.06 2dsjB1 PHE 24 HD2 -0.61 0.03 -0.08 -0.04 7.28 6.58 2dsjB1 PHE 24 HE2 -0.16 -0.04 -0.05 -0.04 7.38 7.09 2dsjB1 PHE 24 HZ 0.04 0.03 -0.30 -0.04 7.32 7.05 2dsjB1 LEU 25 H -0.19 0.55 -0.11 -0.55 8.37 8.07 2dsjB1 LEU 25 HA -0.17 0.02 0.50 -0.75 4.35 3.95 2dsjB1 LEU 25 HB2 -0.06 0.11 0.12 -0.04 1.64 1.78 2dsjB1 LEU 25 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 2dsjB1 LEU 25 HG -0.17 0.12 0.08 -0.04 1.64 1.62 2dsjB1 LEU 25 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 2dsjB1 LEU 25 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 2dsjB1 LEU 26 H -0.11 0.79 0.00 -0.55 8.37 8.50 2dsjB1 LEU 26 HA -0.07 0.04 0.48 -0.75 4.35 4.04 2dsjB1 LEU 26 HB2 -0.09 0.15 0.11 -0.04 1.64 1.77 2dsjB1 LEU 26 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.49 2dsjB1 LEU 26 HG -0.05 0.01 0.05 -0.04 1.64 1.61 2dsjB1 LEU 26 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 2dsjB1 LEU 26 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 2dsjB1 GLY 27 H -0.16 0.42 -0.46 -0.55 8.43 7.68 2dsjB1 GLY 27 HA2 -0.11 0.03 0.38 -0.51 4.01 3.80 2dsjB1 GLY 27 HA3 -0.17 0.12 0.26 -0.51 4.01 3.71 2dsjB1 TYR 28 H -0.14 0.34 -0.32 -0.55 8.29 7.62 2dsjB1 TYR 28 HA -0.23 -0.00 0.56 -0.75 4.56 4.13 2dsjB1 TYR 28 HB2 -0.44 -0.02 0.11 -0.04 3.06 2.66 2dsjB1 TYR 28 HB3 -0.25 0.17 0.23 -0.04 2.98 3.10 2dsjB1 TYR 28 HD2 -0.11 0.14 0.01 -0.04 7.15 7.14 2dsjB1 TYR 28 HE2 -0.01 -0.07 -0.12 -0.04 6.85 6.61 2dsjB1 LEU 29 H -0.11 0.53 -0.06 -0.55 8.37 8.19 2dsjB1 LEU 29 HA -0.34 0.00 0.42 -0.75 4.35 3.67 2dsjB1 LEU 29 HB2 -0.09 -0.05 0.13 -0.04 1.64 1.59 2dsjB1 LEU 29 HB3 -0.10 0.14 0.17 -0.04 1.64 1.81 2dsjB1 LEU 29 HG -0.10 0.02 -0.15 -0.04 1.64 1.37 2dsjB1 LEU 29 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.71 2dsjB1 LEU 29 HD23 -0.05 0.01 0.04 -0.04 0.89 0.85 2dsjB1 ARG 30 H -0.13 0.36 -0.41 -0.55 8.46 7.73 2dsjB1 ARG 30 HA -0.10 0.13 0.63 -0.75 4.34 4.26 2dsjB1 ARG 30 HB2 -0.08 0.00 0.07 -0.04 1.90 1.85 2dsjB1 ARG 30 HB3 -0.07 -0.05 0.15 -0.04 1.80 1.78 2dsjB1 ARG 30 HG2 -0.07 -0.01 -0.05 -0.04 1.67 1.50 2dsjB1 ARG 30 HG3 -0.08 0.27 0.06 -0.04 1.67 1.88 2dsjB1 ARG 30 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.09 2dsjB1 ARG 30 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2dsjB1 ASP 31 H -0.18 0.43 -0.65 -0.55 8.40 7.46 2dsjB1 ASP 31 HA -0.11 0.06 0.29 -0.75 4.63 4.13 2dsjB1 ASP 31 HB2 -0.07 0.15 -0.16 -0.04 2.71 2.60 2dsjB1 ASP 31 HB3 -0.06 -0.10 0.20 -0.04 2.70 2.70 2dsjB1 GLU 32 H -0.09 0.69 -0.02 -0.55 8.60 8.63 2dsjB1 GLU 32 HA -0.06 0.13 0.75 -0.75 4.29 4.36 2dsjB1 GLU 32 HB2 -0.09 -0.02 0.02 -0.04 2.09 1.96 2dsjB1 GLU 32 HB3 -0.06 -0.08 0.08 -0.04 1.99 1.89 2dsjB1 GLU 32 HG2 -0.06 0.04 -0.13 -0.04 2.34 2.15 2dsjB1 GLU 32 HG3 -0.08 0.04 -0.24 -0.04 2.34 2.02 2dsjB1 VAL 33 H -0.09 0.22 -0.09 -0.55 8.24 7.73 2dsjB1 VAL 33 HA -0.14 0.17 0.83 -0.75 4.13 4.24 2dsjB1 VAL 33 HB -0.26 -0.03 -0.05 -0.04 2.12 1.74 2dsjB1 VAL 33 HG13 -0.51 0.01 -0.11 -0.04 0.97 0.32 2dsjB1 VAL 33 HG23 -0.29 0.01 -0.16 -0.04 0.95 0.47 2dsjB1 PRO 34 HA -0.14 0.13 0.40 -0.51 4.44 4.32 2dsjB1 PRO 34 HB2 -1.28 -0.16 0.02 -0.04 2.28 0.82 2dsjB1 PRO 34 HB3 -0.54 0.05 0.10 -0.04 2.02 1.59 2dsjB1 PRO 34 HG2 -0.20 0.03 0.05 -0.04 2.03 1.88 2dsjB1 PRO 34 HG3 -0.12 0.15 0.01 -0.04 2.03 2.02 2dsjB1 PRO 34 HD2 -0.21 0.01 0.16 -0.04 3.68 3.60 2dsjB1 PRO 34 HD3 -0.12 0.36 0.19 -0.04 3.65 4.04 2dsjB1 ASP 35 H -0.07 0.21 0.18 -0.55 8.40 8.18 2dsjB1 ASP 35 HA -0.03 0.15 0.45 -0.75 4.63 4.44 2dsjB1 ASP 35 HB2 0.07 0.03 0.01 -0.04 2.71 2.78 2dsjB1 ASP 35 HB3 0.13 0.11 0.12 -0.04 2.70 3.02 2dsjB1 TYR 36 H -0.18 0.12 -0.14 -0.55 8.29 7.53 2dsjB1 TYR 36 HA 0.04 0.12 0.41 -0.75 4.56 4.38 2dsjB1 TYR 36 HB2 0.04 0.05 0.06 -0.04 3.06 3.17 2dsjB1 TYR 36 HB3 0.03 0.04 0.07 -0.04 2.98 3.08 2dsjB1 TYR 36 HD2 0.04 0.02 -0.20 -0.04 7.15 6.97 2dsjB1 TYR 36 HE2 0.04 0.03 -0.03 -0.04 6.85 6.84 2dsjB1 GLN 37 H -0.33 0.27 -0.47 -0.55 8.47 7.40 2dsjB1 GLN 37 HA 0.22 0.12 0.63 -0.75 4.36 4.58 2dsjB1 GLN 37 HB2 -0.10 0.17 0.03 -0.04 2.15 2.21 2dsjB1 GLN 37 HB3 0.22 -0.01 -0.05 -0.04 2.02 2.14 2dsjB1 GLN 37 HG2 0.24 0.01 -0.05 -0.04 2.40 2.56 2dsjB1 GLN 37 HG3 -0.19 -0.05 -0.05 -0.04 2.39 2.05 2dsjB1 GLN 37 HE21 0.12 -0.04 -0.00 -0.04 6.97 7.01 2dsjB1 GLN 37 HE22 0.19 0.01 -0.04 -0.04 7.69 7.82 2dsjB1 VAL 38 H -0.09 0.36 -0.11 -0.55 8.24 7.86 2dsjB1 VAL 38 HA 0.37 0.05 0.44 -0.75 4.13 4.24 2dsjB1 VAL 38 HB -0.40 0.09 0.11 -0.04 2.12 1.87 2dsjB1 VAL 38 HG13 -0.36 -0.01 -0.08 -0.04 0.97 0.49 2dsjB1 VAL 38 HG23 -0.83 0.06 -0.05 -0.04 0.95 0.09 2dsjB1 SER 39 H 0.06 0.53 -0.13 -0.55 8.46 8.37 2dsjB1 SER 39 HA 0.08 0.06 0.43 -0.75 4.49 4.31 2dsjB1 SER 39 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 2dsjB1 SER 39 HB3 0.05 0.04 0.02 -0.04 3.93 4.00 2dsjB1 ALA 40 H 0.16 0.25 -0.44 -0.55 8.40 7.83 2dsjB1 ALA 40 HA 0.07 0.06 0.42 -0.75 4.34 4.14 2dsjB1 ALA 40 HB3 0.16 0.05 0.11 -0.04 1.41 1.69 2dsjB1 TRP 41 H 0.38 0.43 -0.25 -0.55 7.97 7.97 2dsjB1 TRP 41 HA 0.02 0.04 0.43 -0.75 4.62 4.35 2dsjB1 TRP 41 HB2 0.03 -0.01 0.07 -0.04 3.23 3.29 2dsjB1 TRP 41 HB3 0.22 0.12 0.12 -0.04 3.23 3.65 2dsjB1 TRP 41 HD1 -0.24 0.02 -0.04 -0.04 7.22 6.92 2dsjB1 TRP 41 HE1 0.30 0.01 -0.07 -0.04 10.20 10.41 2dsjB1 TRP 41 HE3 0.20 0.11 -0.10 -0.04 7.59 7.76 2dsjB1 TRP 41 HZ2 0.24 -0.02 -0.08 -0.04 7.44 7.53 2dsjB1 TRP 41 HZ3 0.15 0.01 -0.08 -0.04 7.13 7.18 2dsjB1 TRP 41 HH2 0.17 -0.00 -0.09 -0.04 7.19 7.23 2dsjB1 LEU 42 H 0.23 0.59 -0.17 -0.55 8.37 8.47 2dsjB1 LEU 42 HA -0.45 -0.02 0.36 -0.75 4.35 3.49 2dsjB1 LEU 42 HB2 0.06 0.07 0.16 -0.04 1.64 1.89 2dsjB1 LEU 42 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2dsjB1 LEU 42 HG 0.38 0.13 0.04 -0.04 1.64 2.14 2dsjB1 LEU 42 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.83 2dsjB1 LEU 42 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 2dsjB1 MET 43 H -0.04 0.54 -0.30 -0.55 8.47 8.13 2dsjB1 MET 43 HA -0.07 0.04 0.42 -0.75 4.52 4.15 2dsjB1 MET 43 HB2 -0.06 0.06 0.10 -0.04 2.15 2.21 2dsjB1 MET 43 HB3 -0.04 0.09 0.11 -0.04 2.03 2.15 2dsjB1 MET 43 HG2 -0.07 -0.02 -0.01 -0.04 2.63 2.48 2dsjB1 MET 43 HG3 -0.07 -0.03 -0.14 -0.04 2.56 2.29 2dsjB1 MET 43 HE3 -0.19 0.02 0.01 -0.04 2.10 1.90 2dsjB1 ALA 44 H -0.14 0.42 -0.22 -0.55 8.40 7.92 2dsjB1 ALA 44 HA -0.09 0.04 0.44 -0.75 4.34 3.97 2dsjB1 ALA 44 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 2dsjB1 ALA 45 H -0.58 0.67 -0.13 -0.55 8.40 7.81 2dsjB1 ALA 45 HA -0.31 0.11 0.30 -0.75 4.34 3.68 2dsjB1 ALA 45 HB3 -0.82 -0.00 -0.01 -0.04 1.41 0.53 2dsjB1 PHE 46 H -0.06 0.52 -0.27 -0.55 8.34 7.98 2dsjB1 PHE 46 HA -0.12 -0.09 0.37 -0.75 4.62 4.03 2dsjB1 PHE 46 HB2 -0.12 0.10 0.12 -0.04 3.15 3.20 2dsjB1 PHE 46 HB3 -0.11 0.13 0.17 -0.04 3.06 3.21 2dsjB1 PHE 46 HD2 -0.06 0.05 -0.32 -0.04 7.28 6.90 2dsjB1 PHE 46 HE2 -0.03 -0.16 -0.28 -0.04 7.38 6.87 2dsjB1 PHE 46 HZ -0.02 -0.03 -0.09 -0.04 7.32 7.14 2dsjB1 LEU 47 H 0.08 0.55 -0.11 -0.55 8.37 8.34 2dsjB1 LEU 47 HA 0.13 0.06 0.60 -0.75 4.35 4.38 2dsjB1 LEU 47 HB2 -0.00 0.09 0.13 -0.04 1.64 1.82 2dsjB1 LEU 47 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 2dsjB1 LEU 47 HG 0.03 0.04 0.04 -0.04 1.64 1.71 2dsjB1 LEU 47 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 2dsjB1 LEU 47 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 2dsjB1 ARG 48 H -0.07 0.71 0.03 -0.55 8.46 8.57 2dsjB1 ARG 48 HA -0.05 0.09 0.84 -0.75 4.34 4.47 2dsjB1 ARG 48 HB2 -0.11 0.10 0.08 -0.04 1.90 1.93 2dsjB1 ARG 48 HB3 -0.08 -0.10 0.13 -0.04 1.80 1.71 2dsjB1 ARG 48 HG2 -0.06 -0.08 0.06 -0.04 1.67 1.55 2dsjB1 ARG 48 HG3 -0.07 0.12 0.06 -0.04 1.67 1.75 2dsjB1 ARG 48 HD2 -0.04 -0.00 -0.20 -0.04 3.22 2.95 2dsjB1 ARG 48 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 2dsjB1 GLY 49 H -0.11 0.32 -0.17 -0.55 8.43 7.92 2dsjB1 GLY 49 HA2 -0.12 0.02 0.35 -0.51 4.01 3.74 2dsjB1 GLY 49 HA3 -0.09 0.07 0.50 -0.51 4.01 3.98 2dsjB1 LEU 50 H -0.09 0.21 0.16 -0.55 8.37 8.09 2dsjB1 LEU 50 HA -0.05 0.14 0.80 -0.75 4.35 4.49 2dsjB1 LEU 50 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.55 2dsjB1 LEU 50 HB3 0.00 -0.07 -0.09 -0.04 1.64 1.45 2dsjB1 LEU 50 HG -0.09 0.04 -0.26 -0.04 1.64 1.29 2dsjB1 LEU 50 HD13 0.09 -0.01 -0.18 -0.04 0.93 0.79 2dsjB1 LEU 50 HD23 0.13 0.05 -0.05 -0.04 0.89 0.98 2dsjB1 ASP 51 H -0.09 0.08 0.10 -0.55 8.40 7.95 2dsjB1 ASP 51 HA -0.09 0.24 0.60 -0.75 4.63 4.63 2dsjB1 ASP 51 HB2 -0.09 0.08 0.17 -0.04 2.71 2.83 2dsjB1 ASP 51 HB3 -0.09 0.12 0.08 -0.04 2.70 2.78 2dsjB1 PRO 52 HA -0.12 0.10 0.43 -0.51 4.44 4.34 2dsjB1 PRO 52 HB2 -0.12 -0.01 0.10 -0.04 2.28 2.22 2dsjB1 PRO 52 HB3 -0.09 0.10 0.06 -0.04 2.02 2.05 2dsjB1 PRO 52 HG2 -0.07 0.08 0.09 -0.04 2.03 2.10 2dsjB1 PRO 52 HG3 -0.07 0.08 0.09 -0.04 2.03 2.08 2dsjB1 PRO 52 HD2 -0.10 0.10 0.22 -0.04 3.68 3.86 2dsjB1 PRO 52 HD3 -0.08 0.19 0.22 -0.04 3.65 3.93 2dsjB1 GLU 53 H -0.30 0.14 -0.12 -0.55 8.60 7.78 2dsjB1 GLU 53 HA -0.57 0.16 0.47 -0.75 4.29 3.59 2dsjB1 GLU 53 HB2 -0.73 -0.04 0.07 -0.04 2.09 1.35 2dsjB1 GLU 53 HB3 -1.62 0.03 -0.00 -0.04 1.99 0.35 2dsjB1 GLU 53 HG2 -0.22 0.07 0.02 -0.04 2.34 2.18 2dsjB1 GLU 53 HG3 -0.21 -0.02 0.05 -0.04 2.34 2.12 2dsjB1 GLU 54 H -0.46 0.07 -0.20 -0.55 8.60 7.46 2dsjB1 GLU 54 HA -0.15 0.04 0.36 -0.75 4.29 3.78 2dsjB1 GLU 54 HB2 -0.08 0.02 0.11 -0.04 2.09 2.10 2dsjB1 GLU 54 HB3 0.13 0.06 -0.02 -0.04 1.99 2.12 2dsjB1 GLU 54 HG2 0.22 0.03 0.03 -0.04 2.34 2.58 2dsjB1 GLU 54 HG3 -0.13 -0.03 0.07 -0.04 2.34 2.20 2dsjB1 THR 55 H -0.15 0.61 -0.28 -0.55 8.28 7.91 2dsjB1 THR 55 HA 0.03 0.01 0.34 -0.75 4.39 4.01 2dsjB1 THR 55 HB -0.08 0.14 0.06 -0.04 4.32 4.39 2dsjB1 THR 55 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.11 2dsjB1 LEU 56 H -0.21 0.45 -0.23 -0.55 8.37 7.84 2dsjB1 LEU 56 HA 0.00 0.03 0.41 -0.75 4.35 4.05 2dsjB1 LEU 56 HB2 -0.09 0.03 0.11 -0.04 1.64 1.64 2dsjB1 LEU 56 HB3 -0.29 0.06 0.22 -0.04 1.64 1.59 2dsjB1 LEU 56 HG 0.19 -0.04 -0.28 -0.04 1.64 1.46 2dsjB1 LEU 56 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2dsjB1 LEU 56 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 2dsjB1 TRP 57 H -0.17 0.67 -0.03 -0.55 7.97 7.89 2dsjB1 TRP 57 HA 0.04 0.04 0.38 -0.75 4.62 4.33 2dsjB1 TRP 57 HB2 0.09 0.05 0.09 -0.04 3.23 3.42 2dsjB1 TRP 57 HB3 0.06 -0.06 0.01 -0.04 3.23 3.19 2dsjB1 TRP 57 HD1 0.03 0.02 -0.09 -0.04 7.22 7.15 2dsjB1 TRP 57 HE1 0.03 0.04 -0.01 -0.04 10.20 10.22 2dsjB1 TRP 57 HE3 0.11 0.01 -0.16 -0.04 7.59 7.52 2dsjB1 TRP 57 HZ2 0.03 0.04 -0.00 -0.04 7.44 7.47 2dsjB1 TRP 57 HZ3 0.09 0.34 -0.07 -0.04 7.13 7.44 2dsjB1 TRP 57 HH2 0.04 0.03 0.01 -0.04 7.19 7.23 2dsjB1 LEU 58 H 0.22 0.59 -0.27 -0.55 8.37 8.37 2dsjB1 LEU 58 HA 0.21 -0.01 0.37 -0.75 4.35 4.16 2dsjB1 LEU 58 HB2 0.28 -0.02 0.04 -0.04 1.64 1.91 2dsjB1 LEU 58 HB3 0.16 0.15 0.12 -0.04 1.64 2.03 2dsjB1 LEU 58 HG 0.17 0.01 -0.27 -0.04 1.64 1.51 2dsjB1 LEU 58 HD13 0.27 -0.02 -0.03 -0.04 0.93 1.11 2dsjB1 LEU 58 HD23 0.26 -0.00 -0.10 -0.04 0.89 1.02 2dsjB1 THR 59 H 0.11 0.52 -0.18 -0.55 8.28 8.19 2dsjB1 THR 59 HA 0.07 0.03 0.40 -0.75 4.39 4.13 2dsjB1 THR 59 HB 0.06 0.17 0.17 -0.04 4.32 4.68 2dsjB1 THR 59 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00 2dsjB1 GLU 60 H 0.13 0.67 -0.07 -0.55 8.60 8.79 2dsjB1 GLU 60 HA 0.06 0.05 0.38 -0.75 4.29 4.03 2dsjB1 GLU 60 HB2 0.16 0.01 0.10 -0.04 2.09 2.32 2dsjB1 GLU 60 HB3 0.08 -0.03 -0.02 -0.04 1.99 1.99 2dsjB1 GLU 60 HG2 0.12 0.13 0.03 -0.04 2.34 2.58 2dsjB1 GLU 60 HG3 0.18 -0.06 -0.07 -0.04 2.34 2.34 2dsjB1 THR 61 H 0.11 0.57 -0.24 -0.55 8.28 8.18 2dsjB1 THR 61 HA 0.03 0.03 0.38 -0.75 4.39 4.08 2dsjB1 THR 61 HB 0.09 0.11 0.12 -0.04 4.32 4.59 2dsjB1 THR 61 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.04 2dsjB1 MET 62 H 0.08 0.56 -0.15 -0.55 8.47 8.41 2dsjB1 MET 62 HA 0.04 -0.04 0.49 -0.75 4.52 4.26 2dsjB1 MET 62 HB2 0.07 0.18 0.13 -0.04 2.15 2.49 2dsjB1 MET 62 HB3 0.06 -0.16 0.01 -0.04 2.03 1.90 2dsjB1 MET 62 HG2 0.10 -0.10 -0.14 -0.04 2.63 2.45 2dsjB1 MET 62 HG3 0.11 0.24 0.01 -0.04 2.56 2.88 2dsjB1 MET 62 HE3 0.10 0.06 -0.28 -0.04 2.10 1.94 2dsjB1 ALA 63 H 0.04 0.57 -0.11 -0.55 8.40 8.35 2dsjB1 ALA 63 HA 0.01 0.03 0.44 -0.75 4.34 4.06 2dsjB1 ALA 63 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2dsjB1 ARG 64 H 0.02 0.45 -0.23 -0.55 8.46 8.14 2dsjB1 ARG 64 HA -0.00 0.22 0.78 -0.75 4.34 4.58 2dsjB1 ARG 64 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.97 2dsjB1 ARG 64 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2dsjB1 ARG 64 HG2 0.01 0.28 0.09 -0.04 1.67 2.01 2dsjB1 ARG 64 HG3 -0.00 -0.00 -0.16 -0.04 1.67 1.46 2dsjB1 ARG 64 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2dsjB1 ARG 64 HD3 -0.01 -0.09 -0.05 -0.04 3.22 3.03 2dsjB1 SER 65 H 0.00 0.30 -0.47 -0.55 8.46 7.75 2dsjB1 SER 65 HA -0.02 0.07 0.47 -0.75 4.49 4.26 2dsjB1 SER 65 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.98 2dsjB1 SER 65 HB3 0.00 0.15 0.18 -0.04 3.93 4.22 2dsjB1 GLY 66 H -0.01 0.13 -0.43 -0.55 8.43 7.57 2dsjB1 GLY 66 HA2 -0.02 0.12 0.79 -0.51 4.01 4.39 2dsjB1 GLY 66 HA3 -0.02 0.12 0.46 -0.51 4.01 4.06 2dsjB1 LYS 67 H -0.03 0.61 0.30 -0.55 8.42 8.74 2dsjB1 LYS 67 HA -0.03 0.07 0.60 -0.75 4.32 4.21 2dsjB1 LYS 67 HB2 -0.04 0.00 0.01 -0.04 1.87 1.80 2dsjB1 LYS 67 HB3 -0.05 -0.00 -0.15 -0.04 1.79 1.55 2dsjB1 LYS 67 HG2 -0.04 -0.08 -0.01 -0.04 1.46 1.29 2dsjB1 LYS 67 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 2dsjB1 LYS 67 HD2 -0.03 0.06 -0.09 -0.04 1.69 1.60 2dsjB1 LYS 67 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2dsjB1 LYS 67 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 2dsjB1 LYS 67 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.87 2dsjB1 VAL 68 H -0.02 0.14 0.14 -0.55 8.24 7.95 2dsjB1 VAL 68 HA -0.02 0.29 1.00 -0.75 4.13 4.64 2dsjB1 VAL 68 HB -0.01 -0.10 0.16 -0.04 2.12 2.12 2dsjB1 VAL 68 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.87 2dsjB1 VAL 68 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.81 2dsjB1 LEU 69 H -0.04 0.60 0.19 -0.55 8.37 8.58 2dsjB1 LEU 69 HA -0.01 -0.09 0.45 -0.75 4.35 3.95 2dsjB1 LEU 69 HB2 -0.01 0.16 -0.05 -0.04 1.64 1.70 2dsjB1 LEU 69 HB3 0.03 -0.02 -0.10 -0.04 1.64 1.51 2dsjB1 LEU 69 HG -0.12 0.05 -0.00 -0.04 1.64 1.52 2dsjB1 LEU 69 HD13 -0.37 -0.00 -0.04 -0.04 0.93 0.47 2dsjB1 LEU 69 HD23 -0.13 -0.04 -0.07 -0.04 0.89 0.61 2dsjB1 ASP 70 H 0.03 0.09 0.15 -0.55 8.40 8.12 2dsjB1 ASP 70 HA 0.02 0.21 0.93 -0.75 4.63 5.03 2dsjB1 ASP 70 HB2 0.01 0.09 0.05 -0.04 2.71 2.83 2dsjB1 ASP 70 HB3 0.02 -0.04 0.21 -0.04 2.70 2.85 2dsjB1 LEU 71 H 0.03 0.34 0.12 -0.55 8.37 8.31 2dsjB1 LEU 71 HA 0.04 0.14 0.85 -0.75 4.35 4.63 2dsjB1 LEU 71 HB2 0.03 0.22 0.01 -0.04 1.64 1.86 2dsjB1 LEU 71 HB3 0.04 -0.02 0.11 -0.04 1.64 1.73 2dsjB1 LEU 71 HG 0.08 0.06 -0.24 -0.04 1.64 1.50 2dsjB1 LEU 71 HD13 0.07 0.03 -0.17 -0.04 0.93 0.83 2dsjB1 LEU 71 HD23 0.17 -0.01 -0.24 -0.04 0.89 0.78 2dsjB1 SER 72 H 0.01 0.04 -0.06 -0.55 8.46 7.91 2dsjB1 SER 72 HA 0.00 0.16 0.36 -0.75 4.49 4.26 2dsjB1 SER 72 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 2dsjB1 SER 72 HB3 0.01 0.03 0.13 -0.04 3.93 4.05 2dsjB1 GLY 73 H 0.01 0.01 -0.45 -0.55 8.43 7.46 2dsjB1 GLY 73 HA2 -0.01 0.12 0.58 -0.51 4.01 4.19 2dsjB1 GLY 73 HA3 -0.00 -0.07 0.24 -0.51 4.01 3.67 2dsjB1 LEU 74 H -0.00 0.42 -0.19 -0.55 8.37 8.05 2dsjB1 LEU 74 HA -0.01 0.13 0.67 -0.75 4.35 4.38 2dsjB1 LEU 74 HB2 0.00 0.08 0.04 -0.04 1.64 1.72 2dsjB1 LEU 74 HB3 0.00 0.11 -0.03 -0.04 1.64 1.68 2dsjB1 LEU 74 HG 0.01 -0.17 -0.06 -0.04 1.64 1.37 2dsjB1 LEU 74 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 2dsjB1 LEU 74 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.75 2dsjB1 PRO 75 HA -0.17 -0.02 0.53 -0.51 4.44 4.27 2dsjB1 PRO 75 HB2 0.03 0.17 0.04 -0.04 2.28 2.48 2dsjB1 PRO 75 HB3 -0.04 -0.05 0.11 -0.04 2.02 1.99 2dsjB1 PRO 75 HG2 0.03 0.08 0.02 -0.04 2.03 2.12 2dsjB1 PRO 75 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 2dsjB1 PRO 75 HD2 0.00 0.08 0.18 -0.04 3.68 3.89 2dsjB1 PRO 75 HD3 -0.01 0.11 0.20 -0.04 3.65 3.91 2dsjB1 HIS 76 H -0.43 0.07 0.20 -0.55 8.41 7.70 2dsjB1 HIS 76 HA 0.02 0.03 0.41 -0.75 4.63 4.33 2dsjB1 HIS 76 HB2 0.03 0.09 -0.00 -0.04 3.26 3.34 2dsjB1 HIS 76 HB3 0.03 -0.04 0.08 -0.04 3.20 3.22 2dsjB1 HIS 76 HD2 0.02 0.21 -0.05 -0.04 6.97 7.10 2dsjB1 HIS 76 HE1 0.01 0.01 0.04 -0.04 7.75 7.77 2dsjB1 PRO 77 HA 0.05 0.23 0.70 -0.51 4.44 4.91 2dsjB1 PRO 77 HB2 0.02 -0.21 0.21 -0.04 2.28 2.26 2dsjB1 PRO 77 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2dsjB1 PRO 77 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 2dsjB1 PRO 77 HG3 0.01 0.08 -0.16 -0.04 2.03 1.93 2dsjB1 PRO 77 HD2 0.02 -0.02 0.20 -0.04 3.68 3.84 2dsjB1 PRO 77 HD3 -0.02 0.17 -0.05 -0.04 3.65 3.72 2dsjB1 VAL 78 H 0.04 0.76 0.51 -0.55 8.24 9.00 2dsjB1 VAL 78 HA 0.02 0.20 1.08 -0.75 4.13 4.69 2dsjB1 VAL 78 HB 0.08 -0.08 0.11 -0.04 2.12 2.19 2dsjB1 VAL 78 HG13 0.08 0.05 -0.26 -0.04 0.97 0.80 2dsjB1 VAL 78 HG23 0.21 -0.00 -0.20 -0.04 0.95 0.92 2dsjB1 ASP 79 H 0.00 0.48 0.38 -0.55 8.40 8.72 2dsjB1 ASP 79 HA -0.56 0.06 0.46 -0.75 4.63 3.84 2dsjB1 ASP 79 HB2 -0.19 0.19 -0.18 -0.04 2.71 2.50 2dsjB1 ASP 79 HB3 -0.07 -0.03 -0.11 -0.04 2.70 2.45 2dsjB1 LYS 80 H -0.06 0.25 0.15 -0.55 8.42 8.21 2dsjB1 LYS 80 HA 0.10 0.36 0.98 -0.75 4.32 5.00 2dsjB1 LYS 80 HB2 0.25 0.03 -0.12 -0.04 1.87 1.99 2dsjB1 LYS 80 HB3 0.27 -0.08 0.03 -0.04 1.79 1.97 2dsjB1 LYS 80 HG2 0.07 0.14 -0.05 -0.04 1.46 1.58 2dsjB1 LYS 80 HG3 0.08 -0.01 -0.10 -0.04 1.46 1.38 2dsjB1 LYS 80 HD2 0.03 -0.05 -0.18 -0.04 1.69 1.45 2dsjB1 LYS 80 HD3 0.08 -0.06 -0.18 -0.04 1.68 1.48 2dsjB1 LYS 80 HE2 0.09 0.06 -0.34 -0.04 2.99 2.76 2dsjB1 LYS 80 HE3 0.01 -0.00 -0.58 -0.04 2.99 2.37 2dsjB1 HIS 81 H 0.12 0.61 0.33 -0.55 8.41 8.93 2dsjB1 HIS 81 HA 0.03 0.18 0.98 -0.75 4.63 5.06 2dsjB1 HIS 81 HB2 0.00 0.08 -0.12 -0.04 3.26 3.18 2dsjB1 HIS 81 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.14 2dsjB1 HIS 81 HD2 0.00 0.05 0.01 -0.04 6.97 6.99 2dsjB1 HIS 81 HE1 0.01 -0.08 -0.21 -0.04 7.75 7.42 2dsjB1 SER 82 H -0.57 0.19 0.14 -0.55 8.46 7.67 2dsjB1 SER 82 HA -0.10 0.28 1.10 -0.75 4.49 5.02 2dsjB1 SER 82 HB2 -0.17 -0.03 0.18 -0.04 3.95 3.88 2dsjB1 SER 82 HB3 -0.09 0.06 0.02 -0.04 3.93 3.87 2dsjB1 SER 83 H 0.01 0.74 0.37 -0.55 8.46 9.03 2dsjB1 SER 83 HA 0.08 0.11 0.89 -0.75 4.49 4.82 2dsjB1 SER 83 HB2 0.22 0.01 -0.06 -0.04 3.95 4.08 2dsjB1 SER 83 HB3 0.09 -0.03 0.11 -0.04 3.93 4.06 2dsjB1 GLY 84 H 0.06 0.10 0.13 -0.55 8.43 8.17 2dsjB1 GLY 84 HA2 0.09 0.01 0.32 -0.51 4.01 3.92 2dsjB1 GLY 84 HA3 0.07 0.23 0.49 -0.51 4.01 4.29 2dsjB1 GLY 85 H 0.14 0.14 0.07 -0.55 8.43 8.23 2dsjB1 GLY 85 HA2 0.00 0.04 0.28 -0.51 4.01 3.83 2dsjB1 GLY 85 HA3 0.00 0.08 0.55 -0.51 4.01 4.14 2dsjB1 VAL 86 H -0.05 0.09 0.06 -0.55 8.24 7.79 2dsjB1 VAL 86 HA 0.02 0.27 0.90 -0.75 4.13 4.57 2dsjB1 VAL 86 HB 0.01 0.19 0.20 -0.04 2.12 2.48 2dsjB1 VAL 86 HG13 -0.00 -0.01 -0.32 -0.04 0.97 0.59 2dsjB1 VAL 86 HG23 -0.08 -0.00 -0.11 -0.04 0.95 0.72 2dsjB1 GLY 87 H -0.03 0.13 -0.12 -0.55 8.43 7.87 2dsjB1 GLY 87 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 2dsjB1 GLY 87 HA3 -0.03 0.26 0.45 -0.51 4.01 4.18 2dsjB1 ASP 88 H -0.04 0.04 0.07 -0.55 8.40 7.92 2dsjB1 ASP 88 HA -0.04 0.30 0.64 -0.75 4.63 4.78 2dsjB1 ASP 88 HB2 -0.04 -0.07 0.20 -0.04 2.71 2.76 2dsjB1 ASP 88 HB3 -0.05 0.02 0.07 -0.04 2.70 2.71 2dsjB1 LYS 89 H -0.04 0.22 0.12 -0.55 8.42 8.16 2dsjB1 LYS 89 HA -0.04 0.20 0.65 -0.75 4.32 4.38 2dsjB1 LYS 89 HB2 -0.07 0.05 0.09 -0.04 1.87 1.90 2dsjB1 LYS 89 HB3 -0.05 0.07 0.03 -0.04 1.79 1.80 2dsjB1 LYS 89 HG2 -0.05 -0.02 0.00 -0.04 1.46 1.35 2dsjB1 LYS 89 HG3 -0.07 -0.03 -0.25 -0.04 1.46 1.07 2dsjB1 LYS 89 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.48 2dsjB1 LYS 89 HD3 -0.06 0.15 0.02 -0.04 1.68 1.74 2dsjB1 LYS 89 HE2 -0.03 -0.08 0.06 -0.04 2.99 2.90 2dsjB1 LYS 89 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 2dsjB1 VAL 90 H -0.04 0.09 -0.30 -0.55 8.24 7.44 2dsjB1 VAL 90 HA -0.06 0.11 0.27 -0.75 4.13 3.68 2dsjB1 VAL 90 HB -0.04 0.06 -0.03 -0.04 2.12 2.07 2dsjB1 VAL 90 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.88 2dsjB1 VAL 90 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.76 2dsjB1 SER 91 H -0.03 0.15 -0.33 -0.55 8.46 7.71 2dsjB1 SER 91 HA -0.06 0.05 0.39 -0.75 4.49 4.11 2dsjB1 SER 91 HB2 0.02 -0.01 0.00 -0.04 3.95 3.93 2dsjB1 SER 91 HB3 0.08 0.10 -0.09 -0.04 3.93 3.98 2dsjB1 LEU 92 H -0.07 0.28 -0.31 -0.55 8.37 7.72 2dsjB1 LEU 92 HA -0.05 0.09 0.34 -0.75 4.35 3.98 2dsjB1 LEU 92 HB2 -0.14 0.12 0.04 -0.04 1.64 1.62 2dsjB1 LEU 92 HB3 -0.24 0.03 0.03 -0.04 1.64 1.42 2dsjB1 LEU 92 HG -0.05 -0.12 0.01 -0.04 1.64 1.45 2dsjB1 LEU 92 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.72 2dsjB1 LEU 92 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 2dsjB1 VAL 93 H -0.14 0.21 -0.55 -0.55 8.24 7.21 2dsjB1 VAL 93 HA -0.21 0.24 0.82 -0.75 4.13 4.22 2dsjB1 VAL 93 HB -0.11 0.01 0.05 -0.04 2.12 2.03 2dsjB1 VAL 93 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 2dsjB1 VAL 93 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.61 2dsjB1 VAL 94 H -0.15 0.56 0.20 -0.55 8.24 8.30 2dsjB1 VAL 94 HA -0.14 0.04 0.33 -0.75 4.13 3.61 2dsjB1 VAL 94 HB -0.14 -0.06 0.03 -0.04 2.12 1.90 2dsjB1 VAL 94 HG13 -0.08 0.01 -0.22 -0.04 0.97 0.63 2dsjB1 VAL 94 HG23 -0.05 0.05 0.01 -0.04 0.95 0.92 2dsjB1 GLY 95 H -0.47 0.48 -0.11 -0.55 8.43 7.79 2dsjB1 GLY 95 HA2 -1.91 0.01 0.31 -0.51 4.01 1.91 2dsjB1 GLY 95 HA3 -0.90 0.11 0.22 -0.51 4.01 2.93 2dsjB1 PRO 96 HA -0.04 0.08 0.30 -0.51 4.44 4.27 2dsjB1 PRO 96 HB2 -0.07 0.02 -0.03 -0.04 2.28 2.15 2dsjB1 PRO 96 HB3 0.08 0.18 0.08 -0.04 2.02 2.31 2dsjB1 PRO 96 HG2 -0.08 0.27 0.05 -0.04 2.03 2.22 2dsjB1 PRO 96 HG3 0.20 -0.01 -0.04 -0.04 2.03 2.14 2dsjB1 PRO 96 HD2 -0.22 -0.02 -0.67 -0.04 3.68 2.73 2dsjB1 PRO 96 HD3 -0.23 0.08 -0.08 -0.04 3.65 3.37 2dsjB1 ILE 97 H -0.15 0.44 -0.37 -0.55 8.25 7.62 2dsjB1 ILE 97 HA -0.05 -0.01 0.34 -0.75 4.18 3.70 2dsjB1 ILE 97 HB -0.10 0.08 0.10 -0.04 1.89 1.93 2dsjB1 ILE 97 HG12 -0.05 -0.06 -0.06 -0.04 1.49 1.28 2dsjB1 ILE 97 HG13 -0.09 0.16 -0.00 -0.04 1.21 1.24 2dsjB1 ILE 97 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2dsjB1 ILE 97 HD13 -0.07 -0.05 -0.19 -0.04 0.88 0.53 2dsjB1 LEU 98 H -0.15 0.60 -0.09 -0.55 8.37 8.19 2dsjB1 LEU 98 HA -0.02 -0.00 0.36 -0.75 4.35 3.94 2dsjB1 LEU 98 HB2 -0.07 0.12 0.05 -0.04 1.64 1.69 2dsjB1 LEU 98 HB3 0.08 0.01 -0.14 -0.04 1.64 1.55 2dsjB1 LEU 98 HG -0.05 -0.00 0.02 -0.04 1.64 1.56 2dsjB1 LEU 98 HD13 0.14 -0.02 -0.16 -0.04 0.93 0.85 2dsjB1 LEU 98 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2dsjB1 ALA 99 H -0.07 0.61 -0.14 -0.55 8.40 8.25 2dsjB1 ALA 99 HA 0.05 0.40 0.43 -0.75 4.34 4.46 2dsjB1 ALA 99 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.32 2dsjB1 ALA 100 H -0.01 0.32 -0.57 -0.55 8.40 7.58 2dsjB1 ALA 100 HA 0.02 0.14 0.62 -0.75 4.34 4.36 2dsjB1 ALA 100 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 2dsjB1 SER 101 H 0.00 0.40 -0.51 -0.55 8.46 7.81 2dsjB1 SER 101 HA -0.00 0.11 0.81 -0.75 4.49 4.65 2dsjB1 SER 101 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2dsjB1 SER 101 HB3 -0.02 -0.12 0.06 -0.04 3.93 3.81 2dsjB1 GLY 102 H 0.02 0.28 -0.33 -0.55 8.43 7.86 2dsjB1 GLY 102 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2dsjB1 GLY 102 HA3 0.04 0.05 0.63 -0.51 4.01 4.22 2dsjB1 CYS 103 H 0.05 0.30 -0.07 -0.55 8.50 8.22 2dsjB1 CYS 103 HA 0.15 0.21 0.73 -0.75 4.58 4.92 2dsjB1 CYS 103 HB2 0.08 -0.08 -0.24 -0.04 2.97 2.70 2dsjB1 CYS 103 HB3 0.12 0.10 0.02 -0.04 2.97 3.17 2dsjB1 THR 104 H 0.10 0.59 0.20 -0.55 8.28 8.63 2dsjB1 THR 104 HA 0.06 0.27 0.94 -0.75 4.39 4.91 2dsjB1 THR 104 HB 0.04 -0.11 0.04 -0.04 4.32 4.25 2dsjB1 THR 104 HG23 -0.00 -0.04 -0.15 -0.04 1.22 0.98 2dsjB1 PHE 105 H 0.15 0.90 0.21 -0.55 8.34 9.05 2dsjB1 PHE 105 HA 0.01 0.26 0.88 -0.75 4.62 5.01 2dsjB1 PHE 105 HB2 -0.02 0.01 -0.06 -0.04 3.15 3.04 2dsjB1 PHE 105 HB3 -0.05 -0.03 0.25 -0.04 3.06 3.20 2dsjB1 PHE 105 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.09 2dsjB1 PHE 105 HE2 -0.01 -0.05 -0.16 -0.04 7.38 7.12 2dsjB1 PHE 105 HZ -0.00 -0.09 -0.04 -0.04 7.32 7.15 2dsjB1 ALA 106 H -0.09 0.37 -0.03 -0.55 8.40 8.10 2dsjB1 ALA 106 HA -0.07 0.19 0.94 -0.75 4.34 4.65 2dsjB1 ALA 106 HB3 -0.24 0.00 -0.04 -0.04 1.41 1.10 2dsjB1 LYS 107 H 0.12 0.63 0.30 -0.55 8.42 8.92 2dsjB1 LYS 107 HA 0.12 0.22 0.83 -0.75 4.32 4.74 2dsjB1 LYS 107 HB2 -0.05 -0.04 0.09 -0.04 1.87 1.83 2dsjB1 LYS 107 HB3 -0.28 0.08 -0.21 -0.04 1.79 1.34 2dsjB1 LYS 107 HG2 -0.14 0.06 -0.11 -0.04 1.46 1.23 2dsjB1 LYS 107 HG3 0.08 -0.07 -0.32 -0.04 1.46 1.12 2dsjB1 LYS 107 HD2 -0.31 -0.06 -0.01 -0.04 1.69 1.26 2dsjB1 LYS 107 HD3 0.20 -0.09 -0.09 -0.04 1.68 1.65 2dsjB1 LYS 107 HE2 0.07 -0.04 -0.26 -0.04 2.99 2.72 2dsjB1 LYS 107 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.98 2dsjB1 MET 108 H 0.04 0.21 0.16 -0.55 8.47 8.33 2dsjB1 MET 108 HA 0.11 0.28 0.88 -0.75 4.52 5.04 2dsjB1 MET 108 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 2dsjB1 MET 108 HB3 0.01 0.01 -0.09 -0.04 2.03 1.92 2dsjB1 MET 108 HG2 -0.04 0.02 0.02 -0.04 2.63 2.59 2dsjB1 MET 108 HG3 -0.08 -0.01 -0.03 -0.04 2.56 2.40 2dsjB1 MET 108 HE3 -0.15 0.00 -0.17 -0.04 2.10 1.74 2dsjB1 SER 109 H 0.14 0.69 0.29 -0.55 8.46 9.03 2dsjB1 SER 109 HA 0.08 0.20 0.96 -0.75 4.49 4.98 2dsjB1 SER 109 HB2 0.18 0.07 -0.06 -0.04 3.95 4.09 2dsjB1 SER 109 HB3 0.10 -0.20 0.12 -0.04 3.93 3.91 2dsjB1 GLY 110 H 0.06 0.07 0.18 -0.55 8.43 8.19 2dsjB1 GLY 110 HA2 0.06 0.24 1.01 -0.51 4.01 4.82 2dsjB1 GLY 110 HA3 0.04 0.11 0.35 -0.51 4.01 4.00 2dsjB1 ARG 111 H 0.04 0.23 0.16 -0.55 8.46 8.34 2dsjB1 ARG 111 HA 0.05 -0.03 0.92 -0.75 4.34 4.53 2dsjB1 ARG 111 HB2 0.04 0.03 0.06 -0.04 1.90 1.99 2dsjB1 ARG 111 HB3 0.04 0.12 0.07 -0.04 1.80 1.99 2dsjB1 ARG 111 HG2 0.08 -0.06 -0.08 -0.04 1.67 1.57 2dsjB1 ARG 111 HG3 0.08 -0.07 -0.21 -0.04 1.67 1.42 2dsjB1 ARG 111 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 2dsjB1 ARG 111 HD3 0.06 0.07 -0.04 -0.04 3.22 3.27 2dsjB1 GLY 112 H 0.02 0.04 0.04 -0.55 8.43 7.99 2dsjB1 GLY 112 HA2 -0.02 0.16 0.20 -0.51 4.01 3.85 2dsjB1 GLY 112 HA3 -0.01 0.15 0.03 -0.51 4.01 3.67 2dsjB1 LEU 113 H -0.06 0.26 0.03 -0.55 8.37 8.06 2dsjB1 LEU 113 HA 0.00 0.11 0.55 -0.75 4.35 4.26 2dsjB1 LEU 113 HB2 0.01 0.06 -0.23 -0.04 1.64 1.45 2dsjB1 LEU 113 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.54 2dsjB1 LEU 113 HG 0.03 0.00 -0.20 -0.04 1.64 1.44 2dsjB1 LEU 113 HD13 0.03 0.03 -0.20 -0.04 0.93 0.74 2dsjB1 LEU 113 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 2dsjB1 ALA 114 H 0.01 0.77 0.19 -0.55 8.40 8.84 2dsjB1 ALA 114 HA 0.04 0.08 0.27 -0.75 4.34 3.98 2dsjB1 ALA 114 HB3 0.10 0.05 0.07 -0.04 1.41 1.59 2dsjB1 HIS 115 H 0.22 0.10 0.18 -0.55 8.41 8.37 2dsjB1 HIS 115 HA 0.01 0.19 0.26 -0.75 4.63 4.34 2dsjB1 HIS 115 HB2 0.05 -0.01 0.11 -0.04 3.26 3.38 2dsjB1 HIS 115 HB3 0.02 -0.03 0.01 -0.04 3.20 3.15 2dsjB1 HIS 115 HD2 0.24 -0.07 -0.11 -0.04 6.97 6.98 2dsjB1 HIS 115 HE1 0.04 0.01 -0.00 -0.04 7.75 7.76 2dsjB1 THR 116 H -0.30 0.43 -0.34 -0.55 8.28 7.52 2dsjB1 THR 116 HA -0.13 0.24 0.98 -0.75 4.39 4.73 2dsjB1 THR 116 HB -0.11 0.04 -0.07 -0.04 4.32 4.14 2dsjB1 THR 116 HG23 -0.49 -0.02 -0.02 -0.04 1.22 0.65 2dsjB1 GLY 117 H -0.04 0.61 0.31 -0.55 8.43 8.75 2dsjB1 GLY 117 HA2 -0.01 0.13 0.82 -0.51 4.01 4.44 2dsjB1 GLY 117 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 2dsjB1 GLY 118 H 0.01 0.27 0.20 -0.55 8.43 8.37 2dsjB1 GLY 118 HA2 0.01 0.18 0.68 -0.51 4.01 4.36 2dsjB1 GLY 118 HA3 0.02 -0.06 0.18 -0.51 4.01 3.64 2dsjB1 THR 119 H 0.03 0.17 0.13 -0.55 8.28 8.06 2dsjB1 THR 119 HA -0.01 0.07 0.39 -0.75 4.39 4.08 2dsjB1 THR 119 HB 0.07 -0.02 0.09 -0.04 4.32 4.42 2dsjB1 THR 119 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 2dsjB1 ILE 120 H 0.09 0.38 -0.11 -0.55 8.25 8.06 2dsjB1 ILE 120 HA 0.22 0.12 0.28 -0.75 4.18 4.04 2dsjB1 ILE 120 HB 0.13 -0.02 -0.18 -0.04 1.89 1.79 2dsjB1 ILE 120 HG12 0.15 -0.10 -0.35 -0.04 1.49 1.16 2dsjB1 ILE 120 HG13 0.16 0.04 -0.20 -0.04 1.21 1.16 2dsjB1 ILE 120 HG23 0.28 0.01 -0.18 -0.04 0.93 1.00 2dsjB1 ILE 120 HD13 0.36 0.03 -0.31 -0.04 0.88 0.91 2dsjB1 ASP 121 H 0.08 0.05 -0.23 -0.55 8.40 7.76 2dsjB1 ASP 121 HA 0.17 0.10 0.36 -0.75 4.63 4.51 2dsjB1 ASP 121 HB2 0.06 0.03 0.18 -0.04 2.71 2.94 2dsjB1 ASP 121 HB3 0.12 0.07 -0.02 -0.04 2.70 2.82 2dsjB1 LYS 122 H -0.00 0.40 -0.12 -0.55 8.42 8.14 2dsjB1 LYS 122 HA -0.02 -0.04 0.41 -0.75 4.32 3.91 2dsjB1 LYS 122 HB2 -0.07 0.06 0.13 -0.04 1.87 1.95 2dsjB1 LYS 122 HB3 -0.07 -0.02 -0.00 -0.04 1.79 1.65 2dsjB1 LYS 122 HG2 -0.01 0.09 0.18 -0.04 1.46 1.68 2dsjB1 LYS 122 HG3 -0.00 0.14 0.12 -0.04 1.46 1.68 2dsjB1 LYS 122 HD2 -0.03 -0.07 -0.17 -0.04 1.69 1.39 2dsjB1 LYS 122 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.45 2dsjB1 LYS 122 HE2 -0.01 0.10 0.03 -0.04 2.99 3.06 2dsjB1 LYS 122 HE3 -0.01 -0.13 -0.19 -0.04 2.99 2.62 2dsjB1 LEU 123 H -0.27 0.56 -0.11 -0.55 8.37 8.01 2dsjB1 LEU 123 HA -0.48 0.01 0.35 -0.75 4.35 3.48 2dsjB1 LEU 123 HB2 -1.39 0.06 0.04 -0.04 1.64 0.30 2dsjB1 LEU 123 HB3 -2.73 0.03 -0.04 -0.04 1.64 -1.14 2dsjB1 LEU 123 HG -0.29 -0.04 0.02 -0.04 1.64 1.28 2dsjB1 LEU 123 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.65 2dsjB1 LEU 123 HD23 -0.25 -0.00 -0.05 -0.04 0.89 0.56 2dsjB1 GLU 124 H -0.10 0.35 -0.41 -0.55 8.60 7.89 2dsjB1 GLU 124 HA 0.29 0.23 0.41 -0.75 4.29 4.47 2dsjB1 GLU 124 HB2 0.12 0.08 0.11 -0.04 2.09 2.35 2dsjB1 GLU 124 HB3 0.13 -0.06 0.06 -0.04 1.99 2.07 2dsjB1 GLU 124 HG2 0.35 0.14 0.08 -0.04 2.34 2.87 2dsjB1 GLU 124 HG3 0.49 0.06 0.01 -0.04 2.34 2.86 2dsjB1 SER 125 H -0.34 0.40 -0.53 -0.55 8.46 7.45 2dsjB1 SER 125 HA -0.59 -0.02 0.41 -0.75 4.49 3.53 2dsjB1 SER 125 HB2 -0.18 -0.09 0.10 -0.04 3.95 3.75 2dsjB1 SER 125 HB3 -0.32 -0.08 0.07 -0.04 3.93 3.55 2dsjB1 VAL 126 H -0.18 0.40 -0.35 -0.55 8.24 7.57 2dsjB1 VAL 126 HA -0.06 0.07 0.49 -0.75 4.13 3.88 2dsjB1 VAL 126 HB -0.10 0.15 0.16 -0.04 2.12 2.29 2dsjB1 VAL 126 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.71 2dsjB1 VAL 126 HG23 -0.15 -0.03 -0.02 -0.04 0.95 0.71 2dsjB1 PRO 127 HA 0.02 0.03 0.45 -0.51 4.44 4.43 2dsjB1 PRO 127 HB2 0.01 -0.03 0.09 -0.04 2.28 2.32 2dsjB1 PRO 127 HB3 0.01 0.05 0.19 -0.04 2.02 2.24 2dsjB1 PRO 127 HG2 0.01 -0.13 0.23 -0.04 2.03 2.10 2dsjB1 PRO 127 HG3 0.01 0.02 0.21 -0.04 2.03 2.23 2dsjB1 PRO 127 HD2 -0.01 -0.05 0.28 -0.04 3.68 3.85 2dsjB1 PRO 127 HD3 -0.02 0.50 0.42 -0.04 3.65 4.51 2dsjB1 GLY 128 H 0.04 0.16 0.19 -0.55 8.43 8.27 2dsjB1 GLY 128 HA2 0.01 -0.10 0.35 -0.51 4.01 3.76 2dsjB1 GLY 128 HA3 0.01 0.32 0.72 -0.51 4.01 4.55 2dsjB1 TRP 129 H 0.19 0.43 -0.32 -0.55 7.97 7.72 2dsjB1 TRP 129 HA -0.11 0.18 0.30 -0.75 4.62 4.23 2dsjB1 TRP 129 HB2 -0.16 -0.11 0.01 -0.04 3.23 2.93 2dsjB1 TRP 129 HB3 -0.11 0.16 0.06 -0.04 3.23 3.31 2dsjB1 TRP 129 HD1 -0.48 0.01 0.04 -0.04 7.22 6.75 2dsjB1 TRP 129 HE1 -0.95 -0.01 -0.09 -0.04 10.20 9.11 2dsjB1 TRP 129 HE3 -0.03 0.03 -0.67 -0.04 7.59 6.87 2dsjB1 TRP 129 HZ2 0.29 0.03 -0.05 -0.04 7.44 7.67 2dsjB1 TRP 129 HZ3 0.04 -0.08 -0.13 -0.04 7.13 6.92 2dsjB1 TRP 129 HH2 0.12 -0.12 -0.18 -0.04 7.19 6.96 2dsjB1 ARG 130 H -0.96 0.63 0.38 -0.55 8.46 7.96 2dsjB1 ARG 130 HA -0.22 0.05 0.77 -0.75 4.34 4.19 2dsjB1 ARG 130 HB2 -0.29 0.13 0.12 -0.04 1.90 1.81 2dsjB1 ARG 130 HB3 -0.20 -0.25 0.13 -0.04 1.80 1.43 2dsjB1 ARG 130 HG2 -0.09 0.24 -0.38 -0.04 1.67 1.39 2dsjB1 ARG 130 HG3 -0.08 -0.08 -0.02 -0.04 1.67 1.45 2dsjB1 ARG 130 HD2 0.06 0.37 0.15 -0.04 3.22 3.75 2dsjB1 ARG 130 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 2dsjB1 GLY 131 H -0.27 0.07 0.16 -0.55 8.43 7.85 2dsjB1 GLY 131 HA2 -0.52 0.37 0.82 -0.51 4.01 4.17 2dsjB1 GLY 131 HA3 -0.08 -0.08 0.33 -0.51 4.01 3.67 2dsjB1 GLU 132 H -0.16 0.06 0.01 -0.55 8.60 7.97 2dsjB1 GLU 132 HA -0.04 0.08 0.66 -0.75 4.29 4.25 2dsjB1 GLU 132 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 2dsjB1 GLU 132 HB3 -0.04 0.01 0.01 -0.04 1.99 1.93 2dsjB1 GLU 132 HG2 -0.02 0.02 0.02 -0.04 2.34 2.33 2dsjB1 GLU 132 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 2dsjB1 MET 133 H -0.02 0.31 0.24 -0.55 8.47 8.45 2dsjB1 MET 133 HA -0.03 0.07 0.49 -0.75 4.52 4.29 2dsjB1 MET 133 HB2 0.01 -0.11 0.04 -0.04 2.15 2.06 2dsjB1 MET 133 HB3 -0.05 0.23 -0.31 -0.04 2.03 1.86 2dsjB1 MET 133 HG2 0.08 0.01 -0.11 -0.04 2.63 2.57 2dsjB1 MET 133 HG3 0.14 0.04 -0.30 -0.04 2.56 2.40 2dsjB1 MET 133 HE3 0.03 0.04 -0.21 -0.04 2.10 1.92 2dsjB1 THR 134 H 0.00 0.12 0.14 -0.55 8.28 8.00 2dsjB1 THR 134 HA -0.00 0.19 0.57 -0.75 4.39 4.39 2dsjB1 THR 134 HB 0.00 -0.04 0.19 -0.04 4.32 4.43 2dsjB1 THR 134 HG23 -0.01 0.05 0.06 -0.04 1.22 1.28 2dsjB1 GLU 135 H 0.00 0.19 0.19 -0.55 8.60 8.43 2dsjB1 GLU 135 HA 0.02 0.16 0.42 -0.75 4.29 4.14 2dsjB1 GLU 135 HB2 -0.02 0.04 0.15 -0.04 2.09 2.21 2dsjB1 GLU 135 HB3 0.01 -0.02 0.10 -0.04 1.99 2.03 2dsjB1 GLU 135 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.29 2dsjB1 GLU 135 HG3 -0.04 0.05 0.03 -0.04 2.34 2.34 2dsjB1 ALA 136 H 0.03 0.05 -0.13 -0.55 8.40 7.81 2dsjB1 ALA 136 HA 0.04 0.14 0.39 -0.75 4.34 4.16 2dsjB1 ALA 136 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2dsjB1 GLU 137 H 0.04 0.00 -0.30 -0.55 8.60 7.80 2dsjB1 GLU 137 HA 0.02 0.09 0.45 -0.75 4.29 4.09 2dsjB1 GLU 137 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 2dsjB1 GLU 137 HB3 0.01 0.14 0.02 -0.04 1.99 2.11 2dsjB1 GLU 137 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 2dsjB1 GLU 137 HG3 0.01 -0.15 0.06 -0.04 2.34 2.22 2dsjB1 PHE 138 H 0.19 0.47 -0.28 -0.55 8.34 8.17 2dsjB1 PHE 138 HA 0.01 0.05 0.28 -0.75 4.62 4.21 2dsjB1 PHE 138 HB2 -0.00 0.05 -0.01 -0.04 3.15 3.15 2dsjB1 PHE 138 HB3 0.00 0.11 0.13 -0.04 3.06 3.26 2dsjB1 PHE 138 HD2 0.01 0.00 -0.18 -0.04 7.28 7.07 2dsjB1 PHE 138 HE2 0.02 0.07 -0.20 -0.04 7.38 7.23 2dsjB1 PHE 138 HZ -0.00 0.08 -0.50 -0.04 7.32 6.86 2dsjB1 LEU 139 H 0.17 0.48 -0.15 -0.55 8.37 8.32 2dsjB1 LEU 139 HA 0.00 0.08 0.40 -0.75 4.35 4.08 2dsjB1 LEU 139 HB2 0.06 0.03 0.11 -0.04 1.64 1.79 2dsjB1 LEU 139 HB3 0.05 0.00 0.02 -0.04 1.64 1.66 2dsjB1 LEU 139 HG 0.20 0.12 0.08 -0.04 1.64 2.00 2dsjB1 LEU 139 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 2dsjB1 LEU 139 HD23 0.16 0.00 -0.03 -0.04 0.89 0.98 2dsjB1 GLU 140 H 0.02 0.45 -0.19 -0.55 8.60 8.33 2dsjB1 GLU 140 HA -0.00 0.03 0.43 -0.75 4.29 4.00 2dsjB1 GLU 140 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 2dsjB1 GLU 140 HB3 -0.00 0.06 0.16 -0.04 1.99 2.16 2dsjB1 GLU 140 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 2dsjB1 GLU 140 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.25 2dsjB1 ARG 141 H -0.04 0.62 -0.14 -0.55 8.46 8.35 2dsjB1 ARG 141 HA -0.02 0.01 0.49 -0.75 4.34 4.07 2dsjB1 ARG 141 HB2 -0.09 0.10 0.09 -0.04 1.90 1.95 2dsjB1 ARG 141 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 2dsjB1 ARG 141 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2dsjB1 ARG 141 HG3 -0.02 -0.06 0.05 -0.04 1.67 1.61 2dsjB1 ARG 141 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.97 2dsjB1 ARG 141 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.08 2dsjB1 ALA 142 H -0.17 0.49 -0.25 -0.55 8.40 7.93 2dsjB1 ALA 142 HA -0.12 -0.05 0.20 -0.75 4.34 3.62 2dsjB1 ALA 142 HB3 -0.22 0.03 0.02 -0.04 1.41 1.20 2dsjB1 ARG 143 H -0.04 0.40 -0.31 -0.55 8.46 7.95 2dsjB1 ARG 143 HA -0.01 0.10 0.46 -0.75 4.34 4.14 2dsjB1 ARG 143 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 2dsjB1 ARG 143 HB3 -0.01 0.03 0.15 -0.04 1.80 1.93 2dsjB1 ARG 143 HG2 -0.00 0.01 -0.21 -0.04 1.67 1.43 2dsjB1 ARG 143 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 2dsjB1 ARG 143 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.12 2dsjB1 ARG 143 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.10 2dsjB1 ARG 144 H -0.01 0.48 -0.03 -0.55 8.46 8.35 2dsjB1 ARG 144 HA 0.00 0.09 0.56 -0.75 4.34 4.23 2dsjB1 ARG 144 HB2 -0.00 -0.07 0.09 -0.04 1.90 1.88 2dsjB1 ARG 144 HB3 -0.00 0.03 0.16 -0.04 1.80 1.94 2dsjB1 ARG 144 HG2 0.01 0.03 -0.24 -0.04 1.67 1.42 2dsjB1 ARG 144 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 2dsjB1 ARG 144 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2dsjB1 ARG 144 HD3 0.00 -0.05 -0.00 -0.04 3.22 3.13 2dsjB1 VAL 145 H 0.00 0.54 0.07 -0.55 8.24 8.30 2dsjB1 VAL 145 HA 0.03 0.13 0.78 -0.75 4.13 4.31 2dsjB1 VAL 145 HB 0.05 0.10 0.11 -0.04 2.12 2.34 2dsjB1 VAL 145 HG13 0.11 -0.04 -0.08 -0.04 0.97 0.92 2dsjB1 VAL 145 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.91 2dsjB1 GLY 146 H 0.00 0.30 -0.02 -0.55 8.43 8.17 2dsjB1 GLY 146 HA2 0.01 0.23 0.39 -0.51 4.01 4.13 2dsjB1 GLY 146 HA3 0.03 0.21 0.64 -0.51 4.01 4.38 2dsjB1 LEU 147 H 0.05 0.14 -0.45 -0.55 8.37 7.57 2dsjB1 LEU 147 HA 0.06 0.32 0.86 -0.75 4.35 4.84 2dsjB1 LEU 147 HB2 -0.02 0.04 -0.20 -0.04 1.64 1.43 2dsjB1 LEU 147 HB3 0.04 0.01 -0.04 -0.04 1.64 1.61 2dsjB1 LEU 147 HG -0.69 -0.05 -0.34 -0.04 1.64 0.51 2dsjB1 LEU 147 HD13 -0.13 0.04 -0.10 -0.04 0.93 0.70 2dsjB1 LEU 147 HD23 -0.19 -0.01 -0.23 -0.04 0.89 0.42 2dsjB1 VAL 148 H 0.03 0.72 0.31 -0.55 8.24 8.75 2dsjB1 VAL 148 HA 0.27 0.12 0.65 -0.75 4.13 4.41 2dsjB1 VAL 148 HB -0.09 0.06 -0.24 -0.04 2.12 1.80 2dsjB1 VAL 148 HG13 -0.51 -0.00 -0.06 -0.04 0.97 0.36 2dsjB1 VAL 148 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.69 2dsjB1 ILE 149 H 0.53 0.29 0.06 -0.55 8.25 8.57 2dsjB1 ILE 149 HA 0.27 0.28 0.92 -0.75 4.18 4.90 2dsjB1 ILE 149 HB 0.71 0.02 0.04 -0.04 1.89 2.62 2dsjB1 ILE 149 HG12 0.21 0.04 -0.15 -0.04 1.49 1.55 2dsjB1 ILE 149 HG13 -0.05 -0.02 -0.52 -0.04 1.21 0.58 2dsjB1 ILE 149 HG23 0.32 -0.03 -0.21 -0.04 0.93 0.97 2dsjB1 ILE 149 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.65 2dsjB1 ALA 150 H 0.30 0.65 0.33 -0.55 8.40 9.14 2dsjB1 ALA 150 HA 0.16 0.26 1.08 -0.75 4.34 5.09 2dsjB1 ALA 150 HB3 0.20 0.00 0.01 -0.04 1.41 1.58 2dsjB1 ALA 151 H 0.06 0.52 0.14 -0.55 8.40 8.58 2dsjB1 ALA 151 HA 0.12 0.06 0.56 -0.75 4.34 4.33 2dsjB1 ALA 151 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.40 2dsjB1 GLN 152 H 0.06 0.30 0.27 -0.55 8.47 8.55 2dsjB1 GLN 152 HA -0.00 0.04 0.42 -0.75 4.36 4.06 2dsjB1 GLN 152 HB2 0.03 -0.09 0.06 -0.04 2.15 2.11 2dsjB1 GLN 152 HB3 0.01 0.04 -0.03 -0.04 2.02 1.99 2dsjB1 GLN 152 HG2 0.02 0.01 -0.14 -0.04 2.40 2.25 2dsjB1 GLN 152 HG3 0.05 0.30 -0.24 -0.04 2.39 2.45 2dsjB1 GLN 152 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.84 2dsjB1 GLN 152 HE22 0.02 0.07 -0.09 -0.04 7.69 7.65 2dsjB1 SER 153 H -0.03 0.19 0.23 -0.55 8.46 8.31 2dsjB1 SER 153 HA -0.01 0.24 0.87 -0.75 4.49 4.84 2dsjB1 SER 153 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.97 2dsjB1 SER 153 HB3 -0.03 0.14 -0.04 -0.04 3.93 3.96 2dsjB1 PRO 154 HA -0.01 0.13 0.35 -0.51 4.44 4.40 2dsjB1 PRO 154 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 2dsjB1 PRO 154 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2dsjB1 PRO 154 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.98 2dsjB1 PRO 154 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2dsjB1 PRO 154 HD2 -0.01 0.09 0.22 -0.04 3.68 3.93 2dsjB1 PRO 154 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 2dsjB1 ASP 155 H -0.03 -0.05 -0.82 -0.55 8.40 6.96 2dsjB1 ASP 155 HA -0.03 0.08 0.41 -0.75 4.63 4.34 2dsjB1 ASP 155 HB2 -0.05 0.04 -0.00 -0.04 2.71 2.65 2dsjB1 ASP 155 HB3 -0.04 -0.02 0.05 -0.04 2.70 2.66 2dsjB1 LEU 156 H -0.03 0.32 -0.09 -0.55 8.37 8.02 2dsjB1 LEU 156 HA -0.03 0.22 0.88 -0.75 4.35 4.66 2dsjB1 LEU 156 HB2 -0.04 -0.05 0.14 -0.04 1.64 1.65 2dsjB1 LEU 156 HB3 -0.03 0.05 -0.03 -0.04 1.64 1.58 2dsjB1 LEU 156 HG -0.06 0.26 -0.04 -0.04 1.64 1.76 2dsjB1 LEU 156 HD13 -0.09 -0.05 -0.19 -0.04 0.93 0.56 2dsjB1 LEU 156 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 2dsjB1 ALA 157 H -0.01 0.28 0.18 -0.55 8.40 8.30 2dsjB1 ALA 157 HA 0.00 0.27 0.41 -0.75 4.34 4.27 2dsjB1 ALA 157 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 2dsjB1 PRO 158 HA 0.00 0.04 0.40 -0.51 4.44 4.38 2dsjB1 PRO 158 HB2 -0.03 -0.03 -0.01 -0.04 2.28 2.16 2dsjB1 PRO 158 HB3 -0.02 0.36 0.10 -0.04 2.02 2.42 2dsjB1 PRO 158 HG2 -0.02 -0.03 -0.12 -0.04 2.03 1.82 2dsjB1 PRO 158 HG3 -0.03 0.12 -0.08 -0.04 2.03 2.01 2dsjB1 PRO 158 HD2 -0.01 -0.02 -0.08 -0.04 3.68 3.53 2dsjB1 PRO 158 HD3 -0.02 0.26 -0.41 -0.04 3.65 3.45 2dsjB1 LEU 159 H 0.01 0.20 -0.28 -0.55 8.37 7.75 2dsjB1 LEU 159 HA -0.00 0.08 0.45 -0.75 4.35 4.13 2dsjB1 LEU 159 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 2dsjB1 LEU 159 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 2dsjB1 LEU 159 HG 0.11 -0.04 -0.22 -0.04 1.64 1.45 2dsjB1 LEU 159 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 2dsjB1 LEU 159 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 2dsjB1 ASP 160 H 0.05 0.34 -0.26 -0.55 8.40 7.98 2dsjB1 ASP 160 HA 0.12 0.01 0.42 -0.75 4.63 4.43 2dsjB1 ASP 160 HB2 0.06 -0.02 0.08 -0.04 2.71 2.79 2dsjB1 ASP 160 HB3 0.04 0.32 0.15 -0.04 2.70 3.17 2dsjB1 GLY 161 H 0.05 0.40 -0.13 -0.55 8.43 8.20 2dsjB1 GLY 161 HA2 0.12 0.00 0.39 -0.51 4.01 4.01 2dsjB1 GLY 161 HA3 0.06 0.10 0.28 -0.51 4.01 3.94 2dsjB1 LYS 162 H 0.06 0.47 -0.27 -0.55 8.42 8.13 2dsjB1 LYS 162 HA 0.06 0.02 0.43 -0.75 4.32 4.08 2dsjB1 LYS 162 HB2 -0.06 0.13 0.14 -0.04 1.87 2.04 2dsjB1 LYS 162 HB3 0.00 0.06 0.12 -0.04 1.79 1.93 2dsjB1 LYS 162 HG2 -0.13 -0.07 -0.10 -0.04 1.46 1.12 2dsjB1 LYS 162 HG3 -0.09 -0.04 0.04 -0.04 1.46 1.32 2dsjB1 LYS 162 HD2 -0.28 0.05 0.03 -0.04 1.69 1.45 2dsjB1 LYS 162 HD3 -0.82 -0.02 -0.09 -0.04 1.68 0.71 2dsjB1 LYS 162 HE2 -0.65 -0.09 -0.01 -0.04 2.99 2.20 2dsjB1 LYS 162 HE3 -0.24 -0.06 0.02 -0.04 2.99 2.67 2dsjB1 LEU 163 H 0.19 0.69 -0.04 -0.55 8.37 8.66 2dsjB1 LEU 163 HA 0.27 -0.01 0.40 -0.75 4.35 4.25 2dsjB1 LEU 163 HB2 0.20 0.13 0.17 -0.04 1.64 2.10 2dsjB1 LEU 163 HB3 0.21 -0.06 -0.04 -0.04 1.64 1.71 2dsjB1 LEU 163 HG 0.32 0.07 0.04 -0.04 1.64 2.02 2dsjB1 LEU 163 HD13 0.23 -0.01 -0.07 -0.04 0.93 1.04 2dsjB1 LEU 163 HD23 0.18 -0.02 -0.01 -0.04 0.89 0.99 2dsjB1 TYR 164 H 0.25 0.76 -0.16 -0.55 8.29 8.59 2dsjB1 TYR 164 HA 0.09 -0.01 0.40 -0.75 4.56 4.28 2dsjB1 TYR 164 HB2 0.07 0.04 0.07 -0.04 3.06 3.20 2dsjB1 TYR 164 HB3 0.06 0.11 0.10 -0.04 2.98 3.21 2dsjB1 TYR 164 HD2 0.06 0.04 -0.10 -0.04 7.15 7.11 2dsjB1 TYR 164 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 2dsjB1 ALA 165 H 0.15 0.55 -0.22 -0.55 8.40 8.34 2dsjB1 ALA 165 HA -0.07 -0.01 0.40 -0.75 4.34 3.91 2dsjB1 ALA 165 HB3 0.08 0.04 0.10 -0.04 1.41 1.59 2dsjB1 LEU 166 H 0.07 0.40 -0.36 -0.55 8.37 7.93 2dsjB1 LEU 166 HA 0.03 0.05 0.46 -0.75 4.35 4.13 2dsjB1 LEU 166 HB2 0.15 0.05 0.07 -0.04 1.64 1.87 2dsjB1 LEU 166 HB3 0.09 0.13 0.11 -0.04 1.64 1.93 2dsjB1 LEU 166 HG 0.03 -0.03 -0.21 -0.04 1.64 1.39 2dsjB1 LEU 166 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2dsjB1 LEU 166 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.75 2dsjB1 ARG 167 H -0.01 0.68 -0.03 -0.55 8.46 8.55 2dsjB1 ARG 167 HA -0.00 -0.01 0.28 -0.75 4.34 3.86 2dsjB1 ARG 167 HB2 -0.09 0.13 0.08 -0.04 1.90 1.97 2dsjB1 ARG 167 HB3 0.00 -0.14 -0.42 -0.04 1.80 1.21 2dsjB1 ARG 167 HG2 0.08 0.02 -0.04 -0.04 1.67 1.69 2dsjB1 ARG 167 HG3 0.08 0.09 0.02 -0.04 1.67 1.83 2dsjB1 ARG 167 HD2 0.15 -0.05 -0.09 -0.04 3.22 3.19 2dsjB1 ARG 167 HD3 0.16 -0.02 -0.21 -0.04 3.22 3.10 2dsjB1 ASP 168 H -0.28 0.59 -0.39 -0.55 8.40 7.77 2dsjB1 ASP 168 HA -0.16 -0.07 0.37 -0.75 4.63 4.02 2dsjB1 ASP 168 HB2 -0.69 0.10 0.09 -0.04 2.71 2.17 2dsjB1 ASP 168 HB3 -0.20 0.16 0.04 -0.04 2.70 2.66 2dsjB1 VAL 169 H -0.06 0.43 -0.51 -0.55 8.24 7.56 2dsjB1 VAL 169 HA -0.03 0.18 0.98 -0.75 4.13 4.51 2dsjB1 VAL 169 HB -0.00 -0.06 0.18 -0.04 2.12 2.19 2dsjB1 VAL 169 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2dsjB1 VAL 169 HG23 0.00 0.04 0.02 -0.04 0.95 0.97 2dsjB1 THR 170 H -0.04 0.28 -0.17 -0.55 8.28 7.81 2dsjB1 THR 170 HA -0.02 0.22 0.91 -0.75 4.39 4.74 2dsjB1 THR 170 HB -0.02 -0.02 0.11 -0.04 4.32 4.36 2dsjB1 THR 170 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 2dsjB1 ALA 171 H -0.05 0.15 -0.08 -0.55 8.40 7.88 2dsjB1 ALA 171 HA -0.06 -0.04 0.32 -0.75 4.34 3.81 2dsjB1 ALA 171 HB3 -0.12 0.06 0.02 -0.04 1.41 1.33 2dsjB1 THR 172 H -0.02 0.40 -0.10 -0.55 8.28 8.01 2dsjB1 THR 172 HA 0.01 0.26 0.83 -0.75 4.39 4.73 2dsjB1 THR 172 HB 0.12 -0.01 0.05 -0.04 4.32 4.45 2dsjB1 THR 172 HG23 -0.10 0.06 -0.32 -0.04 1.22 0.82 2dsjB1 VAL 173 H 0.08 0.08 -0.16 -0.55 8.24 7.69 2dsjB1 VAL 173 HA 0.11 0.17 0.55 -0.75 4.13 4.21 2dsjB1 VAL 173 HB 0.08 -0.06 0.06 -0.04 2.12 2.17 2dsjB1 VAL 173 HG13 0.18 0.00 -0.18 -0.04 0.97 0.93 2dsjB1 VAL 173 HG23 -0.06 0.05 -0.21 -0.04 0.95 0.69 2dsjB1 GLU 174 H 0.20 0.08 -0.09 -0.55 8.60 8.25 2dsjB1 GLU 174 HA 0.08 0.06 0.24 -0.75 4.29 3.91 2dsjB1 GLU 174 HB2 0.27 0.07 0.11 -0.04 2.09 2.51 2dsjB1 GLU 174 HB3 0.10 -0.00 0.12 -0.04 1.99 2.16 2dsjB1 GLU 174 HG2 0.09 0.00 -0.00 -0.04 2.34 2.38 2dsjB1 GLU 174 HG3 0.12 -0.08 0.05 -0.04 2.34 2.39 2dsjB1 SER 175 H -0.02 0.82 0.08 -0.55 8.46 8.79 2dsjB1 SER 175 HA -0.47 0.19 0.89 -0.75 4.49 4.34 2dsjB1 SER 175 HB2 -1.10 0.09 -0.15 -0.04 3.95 2.75 2dsjB1 SER 175 HB3 -0.20 0.01 0.03 -0.04 3.93 3.73 2dsjB1 VAL 176 H -0.17 0.23 0.09 -0.55 8.24 7.85 2dsjB1 VAL 176 HA -0.05 0.01 0.34 -0.75 4.13 3.67 2dsjB1 VAL 176 HB -0.09 0.08 0.11 -0.04 2.12 2.18 2dsjB1 VAL 176 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.66 2dsjB1 VAL 176 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 2dsjB1 PRO 177 HA -0.04 0.06 0.41 -0.51 4.44 4.36 2dsjB1 PRO 177 HB2 -0.07 0.05 -0.03 -0.04 2.28 2.19 2dsjB1 PRO 177 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 2dsjB1 PRO 177 HG2 -0.11 0.07 0.09 -0.04 2.03 2.04 2dsjB1 PRO 177 HG3 -0.08 0.07 0.05 -0.04 2.03 2.02 2dsjB1 PRO 177 HD2 -0.18 0.11 -0.03 -0.04 3.68 3.54 2dsjB1 PRO 177 HD3 -0.12 0.07 0.12 -0.04 3.65 3.68 2dsjB1 LEU 178 H -0.06 0.20 -0.33 -0.55 8.37 7.63 2dsjB1 LEU 178 HA 0.06 0.05 0.47 -0.75 4.35 4.17 2dsjB1 LEU 178 HB2 0.01 0.14 0.13 -0.04 1.64 1.89 2dsjB1 LEU 178 HB3 0.08 -0.01 0.04 -0.04 1.64 1.72 2dsjB1 LEU 178 HG -0.08 -0.07 -0.06 -0.04 1.64 1.40 2dsjB1 LEU 178 HD13 0.03 0.03 0.00 -0.04 0.93 0.95 2dsjB1 LEU 178 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 2dsjB1 ILE 179 H -0.00 0.58 0.02 -0.55 8.25 8.30 2dsjB1 ILE 179 HA 0.07 0.05 0.46 -0.75 4.18 4.00 2dsjB1 ILE 179 HB 0.01 0.01 0.10 -0.04 1.89 1.97 2dsjB1 ILE 179 HG12 0.08 -0.04 -0.02 -0.04 1.49 1.47 2dsjB1 ILE 179 HG13 0.04 0.22 0.09 -0.04 1.21 1.51 2dsjB1 ILE 179 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 2dsjB1 ILE 179 HD13 0.03 -0.06 -0.19 -0.04 0.88 0.62 2dsjB1 ALA 180 H -0.00 0.79 0.01 -0.55 8.40 8.64 2dsjB1 ALA 180 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 2dsjB1 ALA 180 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 2dsjB1 SER 181 H 0.02 0.53 -0.22 -0.55 8.46 8.24 2dsjB1 SER 181 HA 0.02 0.03 0.42 -0.75 4.49 4.20 2dsjB1 SER 181 HB2 0.08 -0.07 -0.06 -0.04 3.95 3.85 2dsjB1 SER 181 HB3 0.05 0.05 0.12 -0.04 3.93 4.11 2dsjB1 SER 182 H 0.04 0.41 -0.36 -0.55 8.46 8.00 2dsjB1 SER 182 HA 0.05 0.00 0.41 -0.75 4.49 4.20 2dsjB1 SER 182 HB2 0.10 0.07 0.13 -0.04 3.95 4.21 2dsjB1 SER 182 HB3 0.04 0.12 0.21 -0.04 3.93 4.26 2dsjB1 ILE 183 H -0.03 0.54 -0.05 -0.55 8.25 8.15 2dsjB1 ILE 183 HA -0.14 0.02 0.38 -0.75 4.18 3.69 2dsjB1 ILE 183 HB -0.13 0.07 0.11 -0.04 1.89 1.90 2dsjB1 ILE 183 HG12 -0.12 -0.03 -0.01 -0.04 1.49 1.29 2dsjB1 ILE 183 HG13 -0.04 0.12 0.07 -0.04 1.21 1.31 2dsjB1 ILE 183 HG23 -0.68 -0.01 -0.21 -0.04 0.93 -0.01 2dsjB1 ILE 183 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 2dsjB1 MET 184 H -0.06 0.61 -0.13 -0.55 8.47 8.35 2dsjB1 MET 184 HA -0.07 0.01 0.37 -0.75 4.52 4.08 2dsjB1 MET 184 HB2 -0.01 0.09 0.07 -0.04 2.15 2.26 2dsjB1 MET 184 HB3 -0.01 -0.00 -0.05 -0.04 2.03 1.93 2dsjB1 MET 184 HG2 -0.04 0.06 0.05 -0.04 2.63 2.65 2dsjB1 MET 184 HG3 -0.02 -0.01 0.00 -0.04 2.56 2.49 2dsjB1 MET 184 HE3 -0.01 0.02 -0.11 -0.04 2.10 1.96 2dsjB1 SER 185 H -0.01 0.54 -0.29 -0.55 8.46 8.16 2dsjB1 SER 185 HA 0.02 0.06 0.42 -0.75 4.49 4.24 2dsjB1 SER 185 HB2 0.03 -0.12 -0.04 -0.04 3.95 3.78 2dsjB1 SER 185 HB3 0.04 0.11 0.20 -0.04 3.93 4.23 2dsjB1 LYS 186 H -0.03 0.39 -0.24 -0.55 8.42 7.99 2dsjB1 LYS 186 HA -0.01 0.05 0.42 -0.75 4.32 4.02 2dsjB1 LYS 186 HB2 -0.04 0.16 0.13 -0.04 1.87 2.08 2dsjB1 LYS 186 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 2dsjB1 LYS 186 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 2dsjB1 LYS 186 HG3 -0.01 0.07 0.02 -0.04 1.46 1.50 2dsjB1 LYS 186 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2dsjB1 LYS 186 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2dsjB1 LYS 186 HE2 -0.03 0.05 0.00 -0.04 2.99 2.97 2dsjB1 LYS 186 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.79 2dsjB1 LYS 187 H -0.05 0.32 -0.21 -0.55 8.42 7.93 2dsjB1 LYS 187 HA -0.02 0.01 0.41 -0.75 4.32 3.97 2dsjB1 LYS 187 HB2 -0.04 0.07 0.06 -0.04 1.87 1.92 2dsjB1 LYS 187 HB3 -0.02 0.02 -0.11 -0.04 1.79 1.64 2dsjB1 LYS 187 HG2 -0.12 0.17 -0.07 -0.04 1.46 1.40 2dsjB1 LYS 187 HG3 -0.05 -0.06 -0.15 -0.04 1.46 1.15 2dsjB1 LYS 187 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.53 2dsjB1 LYS 187 HD3 -0.01 0.00 -0.15 -0.04 1.68 1.48 2dsjB1 LYS 187 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 2dsjB1 LYS 187 HE3 0.12 -0.07 -0.18 -0.04 2.99 2.82 2dsjB1 LEU 188 H -0.01 0.63 -0.14 -0.55 8.37 8.31 2dsjB1 LEU 188 HA 0.00 0.09 0.36 -0.75 4.35 4.06 2dsjB1 LEU 188 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 2dsjB1 LEU 188 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2dsjB1 LEU 188 HG 0.00 0.16 -0.02 -0.04 1.64 1.74 2dsjB1 LEU 188 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2dsjB1 LEU 188 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2dsjB1 ALA 189 H -0.01 0.43 -0.20 -0.55 8.40 8.07 2dsjB1 ALA 189 HA -0.01 0.07 0.50 -0.75 4.34 4.15 2dsjB1 ALA 189 HB3 -0.02 0.04 0.23 -0.04 1.41 1.62 2dsjB1 ALA 190 H -0.02 0.32 -0.39 -0.55 8.40 7.77 2dsjB1 ALA 190 HA -0.05 -0.04 0.53 -0.75 4.34 4.03 2dsjB1 ALA 190 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.47 2dsjB1 GLY 191 H -0.00 0.34 -0.38 -0.55 8.43 7.85 2dsjB1 GLY 191 HA2 0.01 0.08 0.26 -0.51 4.01 3.86 2dsjB1 GLY 191 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 2dsjB1 ALA 192 H 0.00 0.06 -0.25 -0.55 8.40 7.67 2dsjB1 ALA 192 HA 0.01 0.06 0.34 -0.75 4.34 4.00 2dsjB1 ALA 192 HB3 -0.02 0.00 -0.25 -0.04 1.41 1.10 2dsjB1 ARG 193 H 0.02 0.49 0.24 -0.55 8.46 8.66 2dsjB1 ARG 193 HA 0.02 0.15 0.72 -0.75 4.34 4.47 2dsjB1 ARG 193 HB2 0.02 0.00 0.13 -0.04 1.90 2.02 2dsjB1 ARG 193 HB3 0.04 0.08 0.20 -0.04 1.80 2.07 2dsjB1 ARG 193 HG2 0.04 -0.04 -0.19 -0.04 1.67 1.43 2dsjB1 ARG 193 HG3 0.02 0.02 0.13 -0.04 1.67 1.81 2dsjB1 ARG 193 HD2 0.03 -0.03 0.03 -0.04 3.22 3.20 2dsjB1 ARG 193 HD3 0.02 -0.00 0.06 -0.04 3.22 3.25 2dsjB1 SER 194 H 0.03 0.39 0.24 -0.55 8.46 8.57 2dsjB1 SER 194 HA 0.03 0.30 1.03 -0.75 4.49 5.09 2dsjB1 SER 194 HB2 0.05 -0.00 0.08 -0.04 3.95 4.03 2dsjB1 SER 194 HB3 0.03 -0.05 -0.05 -0.04 3.93 3.82 2dsjB1 ILE 195 H 0.02 0.80 0.32 -0.55 8.25 8.84 2dsjB1 ILE 195 HA 0.02 0.24 1.04 -0.75 4.18 4.73 2dsjB1 ILE 195 HB 0.01 -0.04 -0.01 -0.04 1.89 1.82 2dsjB1 ILE 195 HG12 -0.00 -0.02 -0.30 -0.04 1.49 1.12 2dsjB1 ILE 195 HG13 0.01 -0.02 -0.84 -0.04 1.21 0.31 2dsjB1 ILE 195 HG23 0.03 -0.04 -0.34 -0.04 0.93 0.53 2dsjB1 ILE 195 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.59 2dsjB1 VAL 196 H 0.06 0.63 0.37 -0.55 8.24 8.75 2dsjB1 VAL 196 HA 0.04 0.26 1.02 -0.75 4.13 4.69 2dsjB1 VAL 196 HB 0.07 0.00 0.16 -0.04 2.12 2.31 2dsjB1 VAL 196 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 2dsjB1 VAL 196 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 2dsjB1 LEU 197 H 0.04 0.71 0.44 -0.55 8.37 9.02 2dsjB1 LEU 197 HA 0.10 0.19 1.04 -0.75 4.35 4.92 2dsjB1 LEU 197 HB2 0.05 -0.10 0.13 -0.04 1.64 1.68 2dsjB1 LEU 197 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.62 2dsjB1 LEU 197 HG 0.04 0.09 -0.23 -0.04 1.64 1.50 2dsjB1 LEU 197 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 2dsjB1 LEU 197 HD23 0.07 0.01 -0.23 -0.04 0.89 0.70 2dsjB1 ASP 198 H 0.05 0.86 0.40 -0.55 8.40 9.16 2dsjB1 ASP 198 HA 0.02 0.21 0.87 -0.75 4.63 4.98 2dsjB1 ASP 198 HB2 0.01 -0.00 0.01 -0.04 2.71 2.69 2dsjB1 ASP 198 HB3 -0.01 -0.06 0.24 -0.04 2.70 2.83 2dsjB1 VAL 199 H 0.03 0.69 0.28 -0.55 8.24 8.69 2dsjB1 VAL 199 HA 0.04 0.22 1.08 -0.75 4.13 4.72 2dsjB1 VAL 199 HB 0.03 -0.04 0.03 -0.04 2.12 2.10 2dsjB1 VAL 199 HG13 0.04 0.01 -0.18 -0.04 0.97 0.79 2dsjB1 VAL 199 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.75 2dsjB1 LYS 200 H 0.04 0.79 0.33 -0.55 8.42 9.03 2dsjB1 LYS 200 HA 0.05 0.28 0.94 -0.75 4.32 4.84 2dsjB1 LYS 200 HB2 0.04 0.02 -0.11 -0.04 1.87 1.78 2dsjB1 LYS 200 HB3 0.05 0.01 -0.03 -0.04 1.79 1.79 2dsjB1 LYS 200 HG2 0.02 0.22 -0.12 -0.04 1.46 1.53 2dsjB1 LYS 200 HG3 0.01 -0.05 -0.23 -0.04 1.46 1.15 2dsjB1 LYS 200 HD2 -0.01 -0.08 -0.10 -0.04 1.69 1.45 2dsjB1 LYS 200 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 2dsjB1 LYS 200 HE2 -0.05 -0.14 -0.01 -0.04 2.99 2.75 2dsjB1 LYS 200 HE3 -0.03 0.26 -0.09 -0.04 2.99 3.09 2dsjB1 VAL 201 H 0.10 0.15 0.13 -0.55 8.24 8.08 2dsjB1 VAL 201 HA 0.07 0.06 0.41 -0.75 4.13 3.92 2dsjB1 VAL 201 HB 0.11 -0.06 -0.14 -0.04 2.12 1.99 2dsjB1 VAL 201 HG13 0.17 0.01 -0.03 -0.04 0.97 1.08 2dsjB1 VAL 201 HG23 0.22 0.04 -0.06 -0.04 0.95 1.11 2dsjB1 GLY 202 H 0.06 0.09 0.11 -0.55 8.43 8.14 2dsjB1 GLY 202 HA2 0.10 0.07 0.47 -0.51 4.01 4.14 2dsjB1 GLY 202 HA3 0.06 0.03 0.34 -0.51 4.01 3.92 2dsjB1 ARG 203 H 0.01 0.12 0.14 -0.55 8.46 8.17 2dsjB1 ARG 203 HA 0.03 0.14 0.67 -0.75 4.34 4.43 2dsjB1 ARG 203 HB2 -0.10 0.01 0.10 -0.04 1.90 1.87 2dsjB1 ARG 203 HB3 -0.16 0.01 0.05 -0.04 1.80 1.67 2dsjB1 ARG 203 HG2 -0.39 0.03 -0.04 -0.04 1.67 1.22 2dsjB1 ARG 203 HG3 -0.15 -0.05 0.08 -0.04 1.67 1.52 2dsjB1 ARG 203 HD2 -0.73 0.02 -0.00 -0.04 3.22 2.47 2dsjB1 ARG 203 HD3 -0.31 0.02 0.01 -0.04 3.22 2.90 2dsjB1 GLY 204 H 0.04 0.24 0.18 -0.55 8.43 8.34 2dsjB1 GLY 204 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 2dsjB1 GLY 204 HA3 0.02 0.18 0.77 -0.51 4.01 4.47 2dsjB1 ALA 205 H 0.03 0.16 0.13 -0.55 8.40 8.17 2dsjB1 ALA 205 HA 0.07 0.10 0.48 -0.75 4.34 4.24 2dsjB1 ALA 205 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 2dsjB1 PHE 206 H 0.21 0.20 0.22 -0.55 8.34 8.41 2dsjB1 PHE 206 HA 0.01 0.11 0.34 -0.75 4.62 4.33 2dsjB1 PHE 206 HB2 0.01 0.07 0.16 -0.04 3.15 3.36 2dsjB1 PHE 206 HB3 0.01 -0.00 0.11 -0.04 3.06 3.14 2dsjB1 PHE 206 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 2dsjB1 PHE 206 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 2dsjB1 PHE 206 HZ 0.01 0.04 -0.04 -0.04 7.32 7.30 2dsjB1 MET 207 H 0.06 0.10 -0.13 -0.55 8.47 7.96 2dsjB1 MET 207 HA -0.21 0.12 0.41 -0.75 4.52 4.08 2dsjB1 MET 207 HB2 -0.05 0.08 0.03 -0.04 2.15 2.17 2dsjB1 MET 207 HB3 -0.00 0.04 0.09 -0.04 2.03 2.11 2dsjB1 MET 207 HG2 0.02 -0.10 0.03 -0.04 2.63 2.54 2dsjB1 MET 207 HG3 -0.01 0.02 -0.08 -0.04 2.56 2.44 2dsjB1 MET 207 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.02 2dsjB1 LYS 208 H -0.02 0.11 -0.29 -0.55 8.42 7.66 2dsjB1 LYS 208 HA -0.05 0.15 0.55 -0.75 4.32 4.22 2dsjB1 LYS 208 HB2 -0.02 0.05 0.04 -0.04 1.87 1.91 2dsjB1 LYS 208 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2dsjB1 LYS 208 HG2 0.01 -0.01 0.09 -0.04 1.46 1.52 2dsjB1 LYS 208 HG3 0.00 0.06 -0.19 -0.04 1.46 1.29 2dsjB1 LYS 208 HD2 0.00 0.05 -0.04 -0.04 1.69 1.66 2dsjB1 LYS 208 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 2dsjB1 LYS 208 HE2 0.01 0.09 -0.00 -0.04 2.99 3.06 2dsjB1 LYS 208 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 2dsjB1 THR 209 H -0.02 0.59 -0.08 -0.55 8.28 8.22 2dsjB1 THR 209 HA -0.01 0.05 0.35 -0.75 4.39 4.03 2dsjB1 THR 209 HB 0.05 -0.16 -0.10 -0.04 4.32 4.07 2dsjB1 THR 209 HG23 0.04 0.06 -0.50 -0.04 1.22 0.78 2dsjB1 LEU 210 H -0.26 0.61 -0.23 -0.55 8.37 7.94 2dsjB1 LEU 210 HA -0.16 0.02 0.47 -0.75 4.35 3.93 2dsjB1 LEU 210 HB2 -1.12 0.01 0.09 -0.04 1.64 0.57 2dsjB1 LEU 210 HB3 -0.52 0.10 0.10 -0.04 1.64 1.27 2dsjB1 LEU 210 HG -0.20 -0.01 -0.21 -0.04 1.64 1.18 2dsjB1 LEU 210 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 2dsjB1 LEU 210 HD23 -0.38 0.00 -0.06 -0.04 0.89 0.41 2dsjB1 GLU 211 H -0.15 0.37 -0.28 -0.55 8.60 8.00 2dsjB1 GLU 211 HA -0.08 0.02 0.37 -0.75 4.29 3.85 2dsjB1 GLU 211 HB2 -0.07 0.14 0.25 -0.04 2.09 2.37 2dsjB1 GLU 211 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 2dsjB1 GLU 211 HG2 -0.06 -0.05 0.06 -0.04 2.34 2.25 2dsjB1 GLU 211 HG3 -0.09 0.15 0.16 -0.04 2.34 2.52 2dsjB1 GLU 212 H -0.05 0.45 -0.28 -0.55 8.60 8.17 2dsjB1 GLU 212 HA -0.04 0.04 0.44 -0.75 4.29 3.98 2dsjB1 GLU 212 HB2 -0.02 0.10 0.09 -0.04 2.09 2.22 2dsjB1 GLU 212 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 2dsjB1 GLU 212 HG2 -0.01 -0.05 -0.11 -0.04 2.34 2.13 2dsjB1 GLU 212 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2dsjB1 ALA 213 H -0.03 0.52 -0.15 -0.55 8.40 8.19 2dsjB1 ALA 213 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2dsjB1 ALA 213 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 2dsjB1 ARG 214 H -0.04 0.68 -0.22 -0.55 8.46 8.33 2dsjB1 ARG 214 HA -0.02 0.00 0.38 -0.75 4.34 3.95 2dsjB1 ARG 214 HB2 -0.05 0.15 0.12 -0.04 1.90 2.08 2dsjB1 ARG 214 HB3 -0.03 -0.04 -0.03 -0.04 1.80 1.66 2dsjB1 ARG 214 HG2 -0.03 -0.05 -0.05 -0.04 1.67 1.50 2dsjB1 ARG 214 HG3 -0.06 0.12 -0.00 -0.04 1.67 1.69 2dsjB1 ARG 214 HD2 -0.07 -0.01 -0.13 -0.04 3.22 2.96 2dsjB1 ARG 214 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.09 2dsjB1 LEU 215 H -0.03 0.48 -0.19 -0.55 8.37 8.08 2dsjB1 LEU 215 HA -0.03 0.04 0.48 -0.75 4.35 4.08 2dsjB1 LEU 215 HB2 -0.04 0.07 0.12 -0.04 1.64 1.75 2dsjB1 LEU 215 HB3 -0.04 0.07 0.16 -0.04 1.64 1.79 2dsjB1 LEU 215 HG -0.05 -0.06 -0.17 -0.04 1.64 1.33 2dsjB1 LEU 215 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2dsjB1 LEU 215 HD23 -0.06 -0.00 0.00 -0.04 0.89 0.79 2dsjB1 LEU 216 H -0.02 0.62 -0.16 -0.55 8.37 8.26 2dsjB1 LEU 216 HA -0.02 -0.02 0.40 -0.75 4.35 3.96 2dsjB1 LEU 216 HB2 -0.00 0.01 0.08 -0.04 1.64 1.69 2dsjB1 LEU 216 HB3 0.00 0.12 0.15 -0.04 1.64 1.87 2dsjB1 LEU 216 HG 0.01 0.00 -0.27 -0.04 1.64 1.35 2dsjB1 LEU 216 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.84 2dsjB1 LEU 216 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 2dsjB1 ALA 217 H -0.00 0.63 -0.16 -0.55 8.40 8.32 2dsjB1 ALA 217 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 2dsjB1 ALA 217 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2dsjB1 LYS 218 H -0.01 0.59 -0.15 -0.55 8.42 8.29 2dsjB1 LYS 218 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 2dsjB1 LYS 218 HB2 -0.02 0.01 0.13 -0.04 1.87 1.96 2dsjB1 LYS 218 HB3 -0.02 0.10 0.18 -0.04 1.79 2.01 2dsjB1 LYS 218 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.14 2dsjB1 LYS 218 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 2dsjB1 LYS 218 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2dsjB1 LYS 218 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 2dsjB1 LYS 218 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 2dsjB1 LYS 218 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2dsjB1 THR 219 H -0.02 0.55 -0.29 -0.55 8.28 7.97 2dsjB1 THR 219 HA -0.03 0.01 0.43 -0.75 4.39 4.04 2dsjB1 THR 219 HB -0.03 0.09 0.13 -0.04 4.32 4.48 2dsjB1 THR 219 HG23 -0.03 -0.03 -0.15 -0.04 1.22 0.96 2dsjB1 MET 220 H -0.01 0.65 -0.03 -0.55 8.47 8.53 2dsjB1 MET 220 HA -0.02 0.02 0.42 -0.75 4.52 4.19 2dsjB1 MET 220 HB2 -0.00 0.08 0.08 -0.04 2.15 2.26 2dsjB1 MET 220 HB3 -0.02 -0.02 -0.04 -0.04 2.03 1.92 2dsjB1 MET 220 HG2 -0.02 -0.02 0.04 -0.04 2.63 2.58 2dsjB1 MET 220 HG3 -0.01 0.18 0.05 -0.04 2.56 2.75 2dsjB1 MET 220 HE3 0.03 0.01 -0.22 -0.04 2.10 1.88 2dsjB1 VAL 221 H -0.01 0.58 -0.21 -0.55 8.24 8.06 2dsjB1 VAL 221 HA -0.00 0.04 0.40 -0.75 4.13 3.81 2dsjB1 VAL 221 HB -0.01 0.09 0.14 -0.04 2.12 2.30 2dsjB1 VAL 221 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.87 2dsjB1 VAL 221 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2dsjB1 ALA 222 H -0.02 0.45 -0.22 -0.55 8.40 8.06 2dsjB1 ALA 222 HA -0.01 0.02 0.44 -0.75 4.34 4.02 2dsjB1 ALA 222 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 2dsjB1 ILE 223 H -0.02 0.54 -0.11 -0.55 8.25 8.11 2dsjB1 ILE 223 HA -0.02 -0.02 0.37 -0.75 4.18 3.76 2dsjB1 ILE 223 HB -0.01 0.11 0.09 -0.04 1.89 2.04 2dsjB1 ILE 223 HG12 -0.02 -0.07 -0.14 -0.04 1.49 1.22 2dsjB1 ILE 223 HG13 -0.02 0.20 0.03 -0.04 1.21 1.38 2dsjB1 ILE 223 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2dsjB1 ILE 223 HD13 -0.01 -0.03 -0.24 -0.04 0.88 0.56 2dsjB1 GLY 224 H -0.00 0.53 -0.24 -0.55 8.43 8.17 2dsjB1 GLY 224 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 2dsjB1 GLY 224 HA3 0.00 0.08 0.22 -0.51 4.01 3.80 2dsjB1 GLN 225 H 0.00 0.54 -0.09 -0.55 8.47 8.38 2dsjB1 GLN 225 HA 0.01 0.10 0.47 -0.75 4.36 4.18 2dsjB1 GLN 225 HB2 -0.00 0.06 0.19 -0.04 2.15 2.36 2dsjB1 GLN 225 HB3 0.00 -0.08 0.06 -0.04 2.02 1.97 2dsjB1 GLN 225 HG2 0.00 -0.03 0.11 -0.04 2.40 2.44 2dsjB1 GLN 225 HG3 -0.00 0.47 0.18 -0.04 2.39 2.99 2dsjB1 GLN 225 HE21 -0.00 -0.07 0.01 -0.04 6.97 6.86 2dsjB1 GLN 225 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 2dsjB1 GLY 226 H 0.00 0.58 -0.12 -0.55 8.43 8.35 2dsjB1 GLY 226 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 2dsjB1 GLY 226 HA3 0.01 -0.05 0.32 -0.51 4.01 3.78 2dsjB1 ALA 227 H 0.02 0.45 -0.30 -0.55 8.40 8.03 2dsjB1 ALA 227 HA 0.05 0.04 0.67 -0.75 4.34 4.35 2dsjB1 ALA 227 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 2dsjB1 GLY 228 H 0.02 0.35 -0.28 -0.55 8.43 7.98 2dsjB1 GLY 228 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 2dsjB1 GLY 228 HA3 0.02 0.04 0.61 -0.51 4.01 4.18 2dsjB1 ARG 229 H 0.02 0.60 0.09 -0.55 8.46 8.62 2dsjB1 ARG 229 HA 0.02 0.26 0.96 -0.75 4.34 4.82 2dsjB1 ARG 229 HB2 0.01 -0.16 -0.04 -0.04 1.90 1.67 2dsjB1 ARG 229 HB3 0.01 0.06 -0.08 -0.04 1.80 1.75 2dsjB1 ARG 229 HG2 0.02 -0.03 -0.31 -0.04 1.67 1.30 2dsjB1 ARG 229 HG3 0.01 -0.06 -0.14 -0.04 1.67 1.44 2dsjB1 ARG 229 HD2 0.01 0.12 0.16 -0.04 3.22 3.47 2dsjB1 ARG 229 HD3 0.02 0.14 -0.10 -0.04 3.22 3.24 2dsjB1 ARG 230 H 0.02 0.69 0.31 -0.55 8.46 8.92 2dsjB1 ARG 230 HA 0.02 0.06 0.71 -0.75 4.34 4.37 2dsjB1 ARG 230 HB2 0.02 -0.07 0.18 -0.04 1.90 2.00 2dsjB1 ARG 230 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 2dsjB1 ARG 230 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 2dsjB1 ARG 230 HG3 0.02 0.06 0.00 -0.04 1.67 1.72 2dsjB1 ARG 230 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.07 2dsjB1 ARG 230 HD3 0.03 0.14 0.07 -0.04 3.22 3.41 2dsjB1 VAL 231 H 0.01 0.23 0.20 -0.55 8.24 8.14 2dsjB1 VAL 231 HA 0.02 0.36 1.11 -0.75 4.13 4.86 2dsjB1 VAL 231 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2dsjB1 VAL 231 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2dsjB1 VAL 231 HG23 0.01 0.03 -0.32 -0.04 0.95 0.63 2dsjB1 ARG 232 H 0.02 0.55 0.33 -0.55 8.46 8.81 2dsjB1 ARG 232 HA 0.01 0.14 0.79 -0.75 4.34 4.53 2dsjB1 ARG 232 HB2 0.01 0.08 -0.13 -0.04 1.90 1.82 2dsjB1 ARG 232 HB3 0.02 -0.03 0.02 -0.04 1.80 1.78 2dsjB1 ARG 232 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.57 2dsjB1 ARG 232 HG3 0.02 -0.01 -0.24 -0.04 1.67 1.39 2dsjB1 ARG 232 HD2 0.01 -0.05 0.13 -0.04 3.22 3.27 2dsjB1 ARG 232 HD3 0.01 0.07 0.07 -0.04 3.22 3.33 2dsjB1 ALA 233 H 0.01 0.97 0.20 -0.55 8.40 9.05 2dsjB1 ALA 233 HA 0.03 0.17 1.21 -0.75 4.34 5.00 2dsjB1 ALA 233 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 2dsjB1 LEU 234 H 0.03 0.85 0.41 -0.55 8.37 9.11 2dsjB1 LEU 234 HA 0.02 0.21 1.04 -0.75 4.35 4.86 2dsjB1 LEU 234 HB2 0.02 0.00 0.18 -0.04 1.64 1.80 2dsjB1 LEU 234 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.59 2dsjB1 LEU 234 HG 0.02 0.00 -0.20 -0.04 1.64 1.42 2dsjB1 LEU 234 HD13 0.01 0.01 -0.18 -0.04 0.93 0.72 2dsjB1 LEU 234 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2dsjB1 LEU 235 H 0.02 0.56 0.22 -0.55 8.37 8.63 2dsjB1 LEU 235 HA 0.03 0.30 0.91 -0.75 4.35 4.83 2dsjB1 LEU 235 HB2 0.03 -0.05 0.12 -0.04 1.64 1.70 2dsjB1 LEU 235 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.62 2dsjB1 LEU 235 HG 0.02 0.05 -0.12 -0.04 1.64 1.56 2dsjB1 LEU 235 HD13 0.02 -0.01 -0.31 -0.04 0.93 0.58 2dsjB1 LEU 235 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.63 2dsjB1 THR 236 H 0.03 0.51 0.26 -0.55 8.28 8.54 2dsjB1 THR 236 HA 0.02 0.05 1.13 -0.75 4.39 4.84 2dsjB1 THR 236 HB -0.00 0.16 0.16 -0.04 4.32 4.60 2dsjB1 THR 236 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2dsjB1 SER 237 H 0.01 0.48 0.20 -0.55 8.46 8.60 2dsjB1 SER 237 HA 0.03 0.06 0.63 -0.75 4.49 4.45 2dsjB1 SER 237 HB2 -0.04 -0.14 0.10 -0.04 3.95 3.83 2dsjB1 SER 237 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 2dsjB1 MET 238 H -0.03 0.14 0.04 -0.55 8.47 8.07 2dsjB1 MET 238 HA -0.06 0.23 0.69 -0.75 4.52 4.64 2dsjB1 MET 238 HB2 -0.04 0.09 -0.19 -0.04 2.15 1.97 2dsjB1 MET 238 HB3 -0.05 -0.01 0.14 -0.04 2.03 2.08 2dsjB1 MET 238 HG2 -0.16 -0.07 -0.01 -0.04 2.63 2.35 2dsjB1 MET 238 HG3 -0.10 0.12 -0.01 -0.04 2.56 2.52 2dsjB1 MET 238 HE3 -0.47 0.01 -0.01 -0.04 2.10 1.59 2dsjB1 GLU 239 H -0.06 0.22 0.04 -0.55 8.60 8.25 2dsjB1 GLU 239 HA -0.07 0.10 0.65 -0.75 4.29 4.21 2dsjB1 GLU 239 HB2 -0.06 0.04 0.09 -0.04 2.09 2.11 2dsjB1 GLU 239 HB3 -0.07 0.13 0.21 -0.04 1.99 2.22 2dsjB1 GLU 239 HG2 -0.09 0.01 0.07 -0.04 2.34 2.30 2dsjB1 GLU 239 HG3 -0.07 -0.07 0.06 -0.04 2.34 2.21 2dsjB1 ALA 240 H -0.09 0.16 -0.19 -0.55 8.40 7.74 2dsjB1 ALA 240 HA -0.13 0.41 0.48 -0.75 4.34 4.34 2dsjB1 ALA 240 HB3 -0.11 0.03 0.01 -0.04 1.41 1.30 2dsjB1 PRO 241 HA -0.09 -0.06 0.42 -0.51 4.44 4.20 2dsjB1 PRO 241 HB2 -0.08 0.14 -0.19 -0.04 2.28 2.11 2dsjB1 PRO 241 HB3 -0.07 0.00 -0.01 -0.04 2.02 1.90 2dsjB1 PRO 241 HG2 -0.08 0.06 -0.05 -0.04 2.03 1.91 2dsjB1 PRO 241 HG3 -0.10 -0.08 0.03 -0.04 2.03 1.84 2dsjB1 PRO 241 HD2 -0.13 0.14 0.12 -0.04 3.68 3.78 2dsjB1 PRO 241 HD3 -0.14 0.36 0.13 -0.04 3.65 3.96 2dsjB1 LEU 242 H -0.06 0.02 0.13 -0.55 8.37 7.90 2dsjB1 LEU 242 HA -0.05 0.10 0.55 -0.75 4.35 4.19 2dsjB1 LEU 242 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 2dsjB1 LEU 242 HB3 -0.05 -0.10 0.11 -0.04 1.64 1.56 2dsjB1 LEU 242 HG -0.04 -0.08 -0.16 -0.04 1.64 1.31 2dsjB1 LEU 242 HD13 -0.04 0.06 -0.11 -0.04 0.93 0.80 2dsjB1 LEU 242 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 2dsjB1 GLY 243 H -0.06 0.06 0.12 -0.55 8.43 8.01 2dsjB1 GLY 243 HA2 -0.06 -0.07 0.33 -0.51 4.01 3.70 2dsjB1 GLY 243 HA3 -0.06 0.10 0.62 -0.51 4.01 4.16 2dsjB1 ARG 244 H -0.11 0.02 0.17 -0.55 8.46 7.99 2dsjB1 ARG 244 HA -0.20 0.29 0.95 -0.75 4.34 4.62 2dsjB1 ARG 244 HB2 -0.70 -0.04 0.04 -0.04 1.90 1.16 2dsjB1 ARG 244 HB3 -0.94 0.07 0.05 -0.04 1.80 0.95 2dsjB1 ARG 244 HG2 -0.20 0.14 -0.12 -0.04 1.67 1.45 2dsjB1 ARG 244 HG3 -0.15 -0.23 -0.16 -0.04 1.67 1.09 2dsjB1 ARG 244 HD2 -0.08 -0.05 -0.04 -0.04 3.22 3.00 2dsjB1 ARG 244 HD3 -0.30 0.15 -0.03 -0.04 3.22 3.01 2dsjB1 ALA 245 H -0.05 -0.05 0.11 -0.55 8.40 7.87 2dsjB1 ALA 245 HA 0.08 0.32 0.86 -0.75 4.34 4.85 2dsjB1 ALA 245 HB3 0.12 -0.03 -0.14 -0.04 1.41 1.32 2dsjB1 VAL 246 H 0.08 0.69 0.29 -0.55 8.24 8.75 2dsjB1 VAL 246 HA 0.01 0.12 0.79 -0.75 4.13 4.29 2dsjB1 VAL 246 HB 0.04 -0.05 0.12 -0.04 2.12 2.19 2dsjB1 VAL 246 HG13 0.01 0.00 -0.14 -0.04 0.97 0.81 2dsjB1 VAL 246 HG23 -0.02 0.02 -0.32 -0.04 0.95 0.59 2dsjB1 GLY 247 H 0.01 0.32 0.08 -0.55 8.43 8.29 2dsjB1 GLY 247 HA2 0.04 0.11 0.32 -0.51 4.01 3.97 2dsjB1 GLY 247 HA3 0.04 0.13 0.72 -0.51 4.01 4.39 2dsjB1 ASN 248 H 0.02 0.22 0.13 -0.55 8.53 8.36 2dsjB1 ASN 248 HA 0.01 0.14 0.95 -0.75 4.76 5.10 2dsjB1 ASN 248 HB2 0.15 0.07 0.26 -0.04 2.88 3.31 2dsjB1 ASN 248 HB3 0.15 0.14 0.07 -0.04 2.79 3.11 2dsjB1 ASN 248 HD21 0.04 0.21 -0.08 -0.04 7.03 7.16 2dsjB1 ASN 248 HD22 0.06 0.04 -0.07 -0.04 7.74 7.73 2dsjB1 ALA 249 H 0.02 0.65 0.33 -0.55 8.40 8.85 2dsjB1 ALA 249 HA -0.12 0.10 0.44 -0.75 4.34 4.01 2dsjB1 ALA 249 HB3 -0.07 0.04 0.02 -0.04 1.41 1.36 2dsjB1 ILE 250 H -0.07 0.10 -0.24 -0.55 8.25 7.49 2dsjB1 ILE 250 HA -0.17 0.15 0.29 -0.75 4.18 3.69 2dsjB1 ILE 250 HB -0.12 0.11 -0.10 -0.04 1.89 1.74 2dsjB1 ILE 250 HG12 0.10 -0.09 -0.16 -0.04 1.49 1.29 2dsjB1 ILE 250 HG13 -0.13 0.05 -0.04 -0.04 1.21 1.04 2dsjB1 ILE 250 HG23 0.03 -0.03 -0.35 -0.04 0.93 0.53 2dsjB1 ILE 250 HD13 0.03 0.02 -0.26 -0.04 0.88 0.64 2dsjB1 GLU 251 H -0.05 0.20 -0.61 -0.55 8.60 7.60 2dsjB1 GLU 251 HA -0.03 0.02 0.41 -0.75 4.29 3.93 2dsjB1 GLU 251 HB2 -0.04 0.21 -0.08 -0.04 2.09 2.14 2dsjB1 GLU 251 HB3 -0.05 -0.06 -0.07 -0.04 1.99 1.77 2dsjB1 GLU 251 HG2 -0.01 0.12 -0.38 -0.04 2.34 2.03 2dsjB1 GLU 251 HG3 -0.00 -0.17 -0.43 -0.04 2.34 1.70 2dsjB1 VAL 252 H -0.10 0.51 -0.16 -0.55 8.24 7.94 2dsjB1 VAL 252 HA -0.08 0.00 0.42 -0.75 4.13 3.71 2dsjB1 VAL 252 HB -0.14 0.15 0.09 -0.04 2.12 2.17 2dsjB1 VAL 252 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 2dsjB1 VAL 252 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.76 2dsjB1 ARG 253 H -0.24 0.52 -0.21 -0.55 8.46 7.97 2dsjB1 ARG 253 HA -0.69 0.10 0.33 -0.75 4.34 3.32 2dsjB1 ARG 253 HB2 -0.28 0.09 0.09 -0.04 1.90 1.76 2dsjB1 ARG 253 HB3 -0.45 -0.05 -0.06 -0.04 1.80 1.19 2dsjB1 ARG 253 HG2 -1.49 -0.02 0.02 -0.04 1.67 0.14 2dsjB1 ARG 253 HG3 -0.48 0.23 0.01 -0.04 1.67 1.39 2dsjB1 ARG 253 HD2 -0.29 -0.08 -0.06 -0.04 3.22 2.75 2dsjB1 ARG 253 HD3 -0.30 -0.07 -0.03 -0.04 3.22 2.77 2dsjB1 GLU 254 H -0.09 0.34 -0.33 -0.55 8.60 7.98 2dsjB1 GLU 254 HA 0.04 0.06 0.42 -0.75 4.29 4.05 2dsjB1 GLU 254 HB2 0.07 0.05 0.13 -0.04 2.09 2.30 2dsjB1 GLU 254 HB3 -0.02 0.11 0.13 -0.04 1.99 2.17 2dsjB1 GLU 254 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.15 2dsjB1 GLU 254 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 2dsjB1 ALA 255 H -0.10 0.55 -0.20 -0.55 8.40 8.10 2dsjB1 ALA 255 HA -0.14 -0.07 0.33 -0.75 4.34 3.72 2dsjB1 ALA 255 HB3 -0.26 0.05 0.02 -0.04 1.41 1.18 2dsjB1 ILE 256 H -0.09 0.60 -0.24 -0.55 8.25 7.97 2dsjB1 ILE 256 HA -0.09 0.03 0.37 -0.75 4.18 3.74 2dsjB1 ILE 256 HB 0.19 0.14 0.13 -0.04 1.89 2.31 2dsjB1 ILE 256 HG12 0.24 -0.05 -0.02 -0.04 1.49 1.62 2dsjB1 ILE 256 HG13 0.03 0.07 0.02 -0.04 1.21 1.28 2dsjB1 ILE 256 HG23 0.24 0.01 -0.09 -0.04 0.93 1.06 2dsjB1 ILE 256 HD13 0.18 -0.01 -0.17 -0.04 0.88 0.83 2dsjB1 GLU 257 H 0.08 0.49 -0.19 -0.55 8.60 8.43 2dsjB1 GLU 257 HA 0.06 0.07 0.33 -0.75 4.29 4.01 2dsjB1 GLU 257 HB2 0.07 0.04 0.12 -0.04 2.09 2.28 2dsjB1 GLU 257 HB3 0.06 -0.01 -0.19 -0.04 1.99 1.81 2dsjB1 GLU 257 HG2 0.11 -0.01 -0.02 -0.04 2.34 2.38 2dsjB1 GLU 257 HG3 0.31 0.17 0.03 -0.04 2.34 2.80 2dsjB1 ALA 258 H -0.02 0.64 -0.23 -0.55 8.40 8.24 2dsjB1 ALA 258 HA -0.02 -0.22 0.47 -0.75 4.34 3.82 2dsjB1 ALA 258 HB3 -0.06 0.03 0.06 -0.04 1.41 1.39 2dsjB1 LEU 259 H -0.07 0.55 -0.24 -0.55 8.37 8.06 2dsjB1 LEU 259 HA -0.05 0.02 0.50 -0.75 4.35 4.06 2dsjB1 LEU 259 HB2 -0.08 0.16 0.12 -0.04 1.64 1.80 2dsjB1 LEU 259 HB3 -0.04 -0.12 0.01 -0.04 1.64 1.46 2dsjB1 LEU 259 HG -0.21 0.09 -0.00 -0.04 1.64 1.48 2dsjB1 LEU 259 HD13 -0.41 0.03 -0.08 -0.04 0.93 0.43 2dsjB1 LEU 259 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 2dsjB1 LYS 260 H -0.01 0.28 -0.44 -0.55 8.42 7.70 2dsjB1 LYS 260 HA 0.00 0.13 0.69 -0.75 4.32 4.38 2dsjB1 LYS 260 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2dsjB1 LYS 260 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.82 2dsjB1 LYS 260 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.37 2dsjB1 LYS 260 HG3 0.03 0.26 -0.03 -0.04 1.46 1.68 2dsjB1 LYS 260 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 2dsjB1 LYS 260 HD3 0.00 0.06 -0.04 -0.04 1.68 1.66 2dsjB1 LYS 260 HE2 0.02 -0.02 -0.15 -0.04 2.99 2.81 2dsjB1 LYS 260 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2dsjB1 GLY 261 H -0.01 0.24 -0.55 -0.55 8.43 7.56 2dsjB1 GLY 261 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.74 2dsjB1 GLY 261 HA3 -0.01 0.12 0.51 -0.51 4.01 4.13 2dsjB1 GLU 262 H 0.00 0.55 0.02 -0.55 8.60 8.62 2dsjB1 GLU 262 HA 0.01 0.19 0.84 -0.75 4.29 4.57 2dsjB1 GLU 262 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.03 2dsjB1 GLU 262 HB3 0.01 -0.07 0.11 -0.04 1.99 2.00 2dsjB1 GLU 262 HG2 -0.00 0.02 -0.16 -0.04 2.34 2.16 2dsjB1 GLU 262 HG3 -0.00 0.11 -0.52 -0.04 2.34 1.89 2dsjB1 GLY 263 H -0.00 0.07 -0.07 -0.55 8.43 7.88 2dsjB1 GLY 263 HA2 0.02 0.12 0.42 -0.51 4.01 4.07 2dsjB1 GLY 263 HA3 -0.00 -0.04 0.23 -0.51 4.01 3.69 2dsjB1 PRO 264 HA -0.00 0.15 0.49 -0.51 4.44 4.56 2dsjB1 PRO 264 HB2 -0.03 -0.13 0.04 -0.04 2.28 2.12 2dsjB1 PRO 264 HB3 -0.02 0.16 0.10 -0.04 2.02 2.22 2dsjB1 PRO 264 HG2 -0.03 -0.13 0.12 -0.04 2.03 1.95 2dsjB1 PRO 264 HG3 -0.03 -0.07 0.15 -0.04 2.03 2.04 2dsjB1 PRO 264 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 2dsjB1 PRO 264 HD3 0.03 0.20 0.17 -0.04 3.65 4.01 2dsjB1 GLY 265 H -0.01 0.22 0.15 -0.55 8.43 8.25 2dsjB1 GLY 265 HA2 -0.01 0.15 0.33 -0.51 4.01 3.97 2dsjB1 GLY 265 HA3 -0.01 0.11 0.32 -0.51 4.01 3.92 2dsjB1 ASP 266 H -0.02 0.12 -0.13 -0.55 8.40 7.82 2dsjB1 ASP 266 HA -0.02 0.11 0.42 -0.75 4.63 4.39 2dsjB1 ASP 266 HB2 -0.03 0.05 0.03 -0.04 2.71 2.71 2dsjB1 ASP 266 HB3 -0.03 0.10 0.08 -0.04 2.70 2.81 2dsjB1 LEU 267 H -0.03 0.11 -0.22 -0.55 8.37 7.68 2dsjB1 LEU 267 HA -0.04 0.00 0.32 -0.75 4.35 3.88 2dsjB1 LEU 267 HB2 -0.04 -0.07 -0.05 -0.04 1.64 1.44 2dsjB1 LEU 267 HB3 -0.04 0.18 0.05 -0.04 1.64 1.79 2dsjB1 LEU 267 HG -0.05 0.05 -0.33 -0.04 1.64 1.27 2dsjB1 LEU 267 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2dsjB1 LEU 267 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 2dsjB1 LEU 268 H -0.03 0.42 -0.27 -0.55 8.37 7.94 2dsjB1 LEU 268 HA -0.04 0.03 0.31 -0.75 4.35 3.90 2dsjB1 LEU 268 HB2 -0.02 0.11 -0.01 -0.04 1.64 1.67 2dsjB1 LEU 268 HB3 -0.02 0.08 0.01 -0.04 1.64 1.67 2dsjB1 LEU 268 HG -0.03 -0.07 -0.08 -0.04 1.64 1.43 2dsjB1 LEU 268 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.81 2dsjB1 LEU 268 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2dsjB1 GLU 269 H -0.02 0.54 -0.15 -0.55 8.60 8.41 2dsjB1 GLU 269 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2dsjB1 GLU 269 HB2 -0.01 0.07 0.11 -0.04 2.09 2.21 2dsjB1 GLU 269 HB3 -0.02 0.04 0.16 -0.04 1.99 2.14 2dsjB1 GLU 269 HG2 -0.01 -0.04 -0.23 -0.04 2.34 2.02 2dsjB1 GLU 269 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2dsjB1 VAL 270 H -0.02 0.53 -0.11 -0.55 8.24 8.08 2dsjB1 VAL 270 HA -0.01 0.03 0.41 -0.75 4.13 3.80 2dsjB1 VAL 270 HB -0.03 0.06 0.10 -0.04 2.12 2.22 2dsjB1 VAL 270 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2dsjB1 VAL 270 HG23 -0.02 0.03 0.00 -0.04 0.95 0.92 2dsjB1 ALA 271 H -0.03 0.61 -0.14 -0.55 8.40 8.28 2dsjB1 ALA 271 HA -0.04 -0.04 0.37 -0.75 4.34 3.88 2dsjB1 ALA 271 HB3 -0.06 0.02 0.01 -0.04 1.41 1.35 2dsjB1 LEU 272 H -0.03 0.67 -0.16 -0.55 8.37 8.30 2dsjB1 LEU 272 HA -0.03 0.02 0.40 -0.75 4.35 3.99 2dsjB1 LEU 272 HB2 -0.02 0.12 0.10 -0.04 1.64 1.81 2dsjB1 LEU 272 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 2dsjB1 LEU 272 HG -0.03 0.09 0.00 -0.04 1.64 1.66 2dsjB1 LEU 272 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2dsjB1 LEU 272 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.64 2dsjB1 ALA 273 H -0.01 0.49 -0.24 -0.55 8.40 8.09 2dsjB1 ALA 273 HA -0.00 0.02 0.39 -0.75 4.34 3.99 2dsjB1 ALA 273 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2dsjB1 LEU 274 H -0.01 0.55 -0.16 -0.55 8.37 8.20 2dsjB1 LEU 274 HA 0.01 0.03 0.40 -0.75 4.35 4.04 2dsjB1 LEU 274 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 2dsjB1 LEU 274 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.53 2dsjB1 LEU 274 HG 0.00 0.06 0.01 -0.04 1.64 1.67 2dsjB1 LEU 274 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 2dsjB1 LEU 274 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2dsjB1 ALA 275 H -0.01 0.59 -0.11 -0.55 8.40 8.32 2dsjB1 ALA 275 HA 0.01 0.04 0.35 -0.75 4.34 3.98 2dsjB1 ALA 275 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 2dsjB1 GLU 276 H -0.01 0.66 -0.20 -0.55 8.60 8.50 2dsjB1 GLU 276 HA -0.01 0.01 0.45 -0.75 4.29 4.00 2dsjB1 GLU 276 HB2 -0.00 0.14 0.16 -0.04 2.09 2.34 2dsjB1 GLU 276 HB3 -0.00 -0.08 0.02 -0.04 1.99 1.88 2dsjB1 GLU 276 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 2dsjB1 GLU 276 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 2dsjB1 GLU 277 H 0.01 0.45 -0.25 -0.55 8.60 8.26 2dsjB1 GLU 277 HA 0.01 0.00 0.39 -0.75 4.29 3.94 2dsjB1 GLU 277 HB2 0.02 0.12 0.11 -0.04 2.09 2.30 2dsjB1 GLU 277 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.87 2dsjB1 GLU 277 HG2 0.01 0.27 0.06 -0.04 2.34 2.64 2dsjB1 GLU 277 HG3 0.01 -0.07 -0.07 -0.04 2.34 2.17 2dsjB1 ALA 278 H 0.02 0.47 -0.23 -0.55 8.40 8.12 2dsjB1 ALA 278 HA 0.03 0.01 0.31 -0.75 4.34 3.94 2dsjB1 ALA 278 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 2dsjB1 LEU 279 H 0.00 0.48 -0.23 -0.55 8.37 8.08 2dsjB1 LEU 279 HA -0.03 0.07 0.33 -0.75 4.35 3.97 2dsjB1 LEU 279 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 2dsjB1 LEU 279 HB3 -0.03 -0.04 -0.38 -0.04 1.64 1.15 2dsjB1 LEU 279 HG -0.01 0.15 -0.03 -0.04 1.64 1.72 2dsjB1 LEU 279 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 2dsjB1 LEU 279 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 2dsjB1 ARG 280 H -0.00 0.50 -0.18 -0.55 8.46 8.22 2dsjB1 ARG 280 HA -0.01 0.10 0.42 -0.75 4.34 4.09 2dsjB1 ARG 280 HB2 0.00 0.11 0.17 -0.04 1.90 2.14 2dsjB1 ARG 280 HB3 0.00 -0.06 -0.00 -0.04 1.80 1.70 2dsjB1 ARG 280 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.65 2dsjB1 ARG 280 HG3 -0.00 0.23 0.09 -0.04 1.67 1.95 2dsjB1 ARG 280 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2dsjB1 ARG 280 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2dsjB1 LEU 281 H 0.01 0.57 -0.15 -0.55 8.37 8.26 2dsjB1 LEU 281 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 2dsjB1 LEU 281 HB2 0.02 0.14 0.07 -0.04 1.64 1.82 2dsjB1 LEU 281 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.53 2dsjB1 LEU 281 HG 0.02 0.10 -0.07 -0.04 1.64 1.65 2dsjB1 LEU 281 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 2dsjB1 LEU 281 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.68 2dsjB1 GLU 282 H 0.00 0.36 -0.48 -0.55 8.60 7.93 2dsjB1 GLU 282 HA 0.05 0.10 0.60 -0.75 4.29 4.29 2dsjB1 GLU 282 HB2 -0.05 0.08 0.08 -0.04 2.09 2.17 2dsjB1 GLU 282 HB3 -0.08 -0.05 0.09 -0.04 1.99 1.91 2dsjB1 GLU 282 HG2 0.05 -0.02 -0.09 -0.04 2.34 2.23 2dsjB1 GLU 282 HG3 0.08 0.02 -0.10 -0.04 2.34 2.30 2dsjB1 GLY 283 H -0.00 0.49 -0.47 -0.55 8.43 7.90 2dsjB1 GLY 283 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 2dsjB1 GLY 283 HA3 0.01 -0.01 0.43 -0.51 4.01 3.93 2dsjB1 LEU 284 H -0.06 0.61 -0.11 -0.55 8.37 8.26 2dsjB1 LEU 284 HA -0.07 0.13 0.76 -0.75 4.35 4.41 2dsjB1 LEU 284 HB2 -0.11 -0.04 -0.07 -0.04 1.64 1.38 2dsjB1 LEU 284 HB3 -0.11 -0.06 0.04 -0.04 1.64 1.47 2dsjB1 LEU 284 HG -0.35 0.09 -0.26 -0.04 1.64 1.08 2dsjB1 LEU 284 HD13 -0.41 0.02 -0.09 -0.04 0.93 0.41 2dsjB1 LEU 284 HD23 -0.36 0.01 -0.07 -0.04 0.89 0.43 2dsjB1 ASP 285 H -0.04 0.15 0.10 -0.55 8.40 8.07 2dsjB1 ASP 285 HA -0.02 0.17 0.52 -0.75 4.63 4.55 2dsjB1 ASP 285 HB2 -0.01 0.08 0.09 -0.04 2.71 2.83 2dsjB1 ASP 285 HB3 -0.02 0.03 0.17 -0.04 2.70 2.84 2dsjB1 PRO 286 HA -0.02 0.10 0.38 -0.51 4.44 4.40 2dsjB1 PRO 286 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 2dsjB1 PRO 286 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2dsjB1 PRO 286 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 2dsjB1 PRO 286 HG3 -0.01 0.14 0.07 -0.04 2.03 2.19 2dsjB1 PRO 286 HD2 -0.01 0.01 0.20 -0.04 3.68 3.83 2dsjB1 PRO 286 HD3 -0.01 0.40 0.32 -0.04 3.65 4.32 2dsjB1 ALA 287 H -0.01 0.14 -0.29 -0.55 8.40 7.69 2dsjB1 ALA 287 HA -0.01 0.02 0.36 -0.75 4.34 3.96 2dsjB1 ALA 287 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 2dsjB1 LEU 288 H -0.01 0.52 -0.45 -0.55 8.37 7.87 2dsjB1 LEU 288 HA -0.01 0.02 0.38 -0.75 4.35 3.98 2dsjB1 LEU 288 HB2 -0.02 0.12 0.06 -0.04 1.64 1.76 2dsjB1 LEU 288 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 2dsjB1 LEU 288 HG -0.02 -0.08 0.08 -0.04 1.64 1.58 2dsjB1 LEU 288 HD13 -0.03 0.04 0.06 -0.04 0.93 0.96 2dsjB1 LEU 288 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2dsjB1 ALA 289 H -0.02 0.45 -0.25 -0.55 8.40 8.04 2dsjB1 ALA 289 HA -0.02 0.13 0.31 -0.75 4.34 4.01 2dsjB1 ALA 289 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 2dsjB1 ARG 290 H -0.01 0.21 -0.08 -0.55 8.46 8.02 2dsjB1 ARG 290 HA -0.02 0.02 0.40 -0.75 4.34 3.99 2dsjB1 ARG 290 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 2dsjB1 ARG 290 HB3 -0.01 0.10 0.06 -0.04 1.80 1.90 2dsjB1 ARG 290 HG2 -0.01 0.00 -0.05 -0.04 1.67 1.57 2dsjB1 ARG 290 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2dsjB1 ARG 290 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2dsjB1 ARG 290 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2dsjB1 LYS 291 H -0.01 0.36 -0.36 -0.55 8.42 7.86 2dsjB1 LYS 291 HA -0.01 -0.00 0.40 -0.75 4.32 3.95 2dsjB1 LYS 291 HB2 -0.01 0.13 0.14 -0.04 1.87 2.10 2dsjB1 LYS 291 HB3 -0.00 -0.00 -0.02 -0.04 1.79 1.72 2dsjB1 LYS 291 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2dsjB1 LYS 291 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.34 2dsjB1 LYS 291 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2dsjB1 LYS 291 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2dsjB1 LYS 291 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2dsjB1 LYS 291 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2dsjB1 ALA 292 H -0.01 0.63 -0.11 -0.55 8.40 8.36 2dsjB1 ALA 292 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2dsjB1 ALA 292 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2dsjB1 LEU 293 H -0.02 0.44 -0.23 -0.55 8.37 8.02 2dsjB1 LEU 293 HA -0.02 -0.01 0.49 -0.75 4.35 4.05 2dsjB1 LEU 293 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 2dsjB1 LEU 293 HB3 -0.02 0.05 0.20 -0.04 1.64 1.84 2dsjB1 LEU 293 HG -0.02 0.06 -0.23 -0.04 1.64 1.40 2dsjB1 LEU 293 HD13 -0.04 0.03 0.00 -0.04 0.93 0.87 2dsjB1 LEU 293 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 2dsjB1 GLU 294 H -0.01 0.66 0.11 -0.55 8.60 8.82 2dsjB1 GLU 294 HA -0.01 0.08 0.40 -0.75 4.29 4.02 2dsjB1 GLU 294 HB2 -0.01 0.02 0.07 -0.04 2.09 2.14 2dsjB1 GLU 294 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 2dsjB1 GLU 294 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 2dsjB1 GLU 294 HG3 -0.01 0.18 0.16 -0.04 2.34 2.62 2dsjB1 GLY 295 H -0.00 0.43 -0.30 -0.55 8.43 8.00 2dsjB1 GLY 295 HA2 -0.00 0.07 0.57 -0.51 4.01 4.14 2dsjB1 GLY 295 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 2dsjB1 GLY 296 H -0.00 0.35 -0.34 -0.55 8.43 7.90 2dsjB1 GLY 296 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 2dsjB1 GLY 296 HA3 0.01 0.16 0.69 -0.51 4.01 4.35 2dsjB1 ALA 297 H 0.01 0.20 -0.09 -0.55 8.40 7.97 2dsjB1 ALA 297 HA 0.02 0.04 0.44 -0.75 4.34 4.08 2dsjB1 ALA 297 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 2dsjB1 ALA 298 H 0.00 0.50 -0.09 -0.55 8.40 8.27 2dsjB1 ALA 298 HA 0.01 0.21 0.30 -0.75 4.34 4.11 2dsjB1 ALA 298 HB3 -0.03 -0.00 -0.17 -0.04 1.41 1.17 2dsjB1 LEU 299 H 0.02 0.22 -0.24 -0.55 8.37 7.82 2dsjB1 LEU 299 HA 0.09 0.01 0.41 -0.75 4.35 4.11 2dsjB1 LEU 299 HB2 0.03 0.16 0.01 -0.04 1.64 1.80 2dsjB1 LEU 299 HB3 0.04 0.15 0.13 -0.04 1.64 1.92 2dsjB1 LEU 299 HG 0.08 -0.04 -0.24 -0.04 1.64 1.39 2dsjB1 LEU 299 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.97 2dsjB1 LEU 299 HD23 0.03 0.01 -0.07 -0.04 0.89 0.83 2dsjB1 GLU 300 H 0.05 0.51 -0.10 -0.55 8.60 8.52 2dsjB1 GLU 300 HA 0.06 -0.01 0.43 -0.75 4.29 4.02 2dsjB1 GLU 300 HB2 0.04 0.13 0.15 -0.04 2.09 2.37 2dsjB1 GLU 300 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 2dsjB1 GLU 300 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 2dsjB1 GLU 300 HG3 0.03 0.19 0.07 -0.04 2.34 2.59 2dsjB1 LYS 301 H 0.07 0.54 -0.23 -0.55 8.42 8.25 2dsjB1 LYS 301 HA 0.08 0.05 0.43 -0.75 4.32 4.12 2dsjB1 LYS 301 HB2 0.05 0.09 0.09 -0.04 1.87 2.06 2dsjB1 LYS 301 HB3 0.07 0.06 0.17 -0.04 1.79 2.05 2dsjB1 LYS 301 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 2dsjB1 LYS 301 HG3 0.06 -0.12 -0.22 -0.04 1.46 1.15 2dsjB1 LYS 301 HD2 0.05 0.10 -0.06 -0.04 1.69 1.73 2dsjB1 LYS 301 HD3 0.07 -0.14 0.09 -0.04 1.68 1.65 2dsjB1 LYS 301 HE2 0.04 -0.10 -0.03 -0.04 2.99 2.85 2dsjB1 LYS 301 HE3 0.03 0.12 -0.25 -0.04 2.99 2.85 2dsjB1 PHE 302 H 0.24 0.60 -0.12 -0.55 8.34 8.50 2dsjB1 PHE 302 HA 0.20 -0.01 0.41 -0.75 4.62 4.46 2dsjB1 PHE 302 HB2 0.03 0.06 0.13 -0.04 3.15 3.32 2dsjB1 PHE 302 HB3 0.05 0.11 0.16 -0.04 3.06 3.35 2dsjB1 PHE 302 HD2 0.06 0.02 -0.04 -0.04 7.28 7.27 2dsjB1 PHE 302 HE2 0.06 -0.04 -0.06 -0.04 7.38 7.30 2dsjB1 PHE 302 HZ -0.05 -0.06 -0.05 -0.04 7.32 7.12 2dsjB1 ARG 303 H 0.17 0.57 -0.20 -0.55 8.46 8.45 2dsjB1 ARG 303 HA -0.06 -0.03 0.39 -0.75 4.34 3.88 2dsjB1 ARG 303 HB2 0.10 0.08 0.13 -0.04 1.90 2.16 2dsjB1 ARG 303 HB3 0.06 0.14 0.15 -0.04 1.80 2.10 2dsjB1 ARG 303 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.52 2dsjB1 ARG 303 HG3 0.03 -0.00 0.11 -0.04 1.67 1.76 2dsjB1 ARG 303 HD2 0.05 0.02 -0.02 -0.04 3.22 3.22 2dsjB1 ARG 303 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 2dsjB1 ALA 304 H 0.06 0.59 -0.14 -0.55 8.40 8.36 2dsjB1 ALA 304 HA 0.01 -0.03 0.46 -0.75 4.34 4.03 2dsjB1 ALA 304 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2dsjB1 PHE 305 H 0.17 0.54 -0.21 -0.55 8.34 8.29 2dsjB1 PHE 305 HA 0.01 0.05 0.48 -0.75 4.62 4.41 2dsjB1 PHE 305 HB2 0.04 0.05 0.05 -0.04 3.15 3.25 2dsjB1 PHE 305 HB3 -0.04 0.14 0.19 -0.04 3.06 3.30 2dsjB1 PHE 305 HD2 -0.16 0.12 -0.02 -0.04 7.28 7.19 2dsjB1 PHE 305 HE2 0.13 -0.11 -0.05 -0.04 7.38 7.31 2dsjB1 PHE 305 HZ 0.23 -0.06 -0.10 -0.04 7.32 7.34 2dsjB1 LEU 306 H -0.28 0.58 -0.13 -0.55 8.37 7.99 2dsjB1 LEU 306 HA -0.44 -0.01 0.32 -0.75 4.35 3.47 2dsjB1 LEU 306 HB2 -0.22 0.13 0.08 -0.04 1.64 1.59 2dsjB1 LEU 306 HB3 -0.18 -0.09 -0.20 -0.04 1.64 1.13 2dsjB1 LEU 306 HG -0.96 0.24 -0.01 -0.04 1.64 0.87 2dsjB1 LEU 306 HD13 -0.22 -0.03 -0.11 -0.04 0.93 0.53 2dsjB1 LEU 306 HD23 -0.65 -0.02 -0.05 -0.04 0.89 0.13 2dsjB1 GLU 307 H -0.10 0.47 -0.22 -0.55 8.60 8.20 2dsjB1 GLU 307 HA -0.05 0.26 0.42 -0.75 4.29 4.16 2dsjB1 GLU 307 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.11 2dsjB1 GLU 307 HB3 -0.03 0.11 0.16 -0.04 1.99 2.19 2dsjB1 GLU 307 HG2 -0.03 0.00 -0.18 -0.04 2.34 2.09 2dsjB1 GLU 307 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.33 2dsjB1 ALA 308 H -0.06 0.59 -0.13 -0.55 8.40 8.26 2dsjB1 ALA 308 HA -0.04 -0.03 0.43 -0.75 4.34 3.94 2dsjB1 ALA 308 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2dsjB1 GLN 309 H -0.18 0.38 -0.42 -0.55 8.47 7.70 2dsjB1 GLN 309 HA -0.23 0.16 0.94 -0.75 4.36 4.47 2dsjB1 GLN 309 HB2 -0.73 -0.01 0.16 -0.04 2.15 1.53 2dsjB1 GLN 309 HB3 -0.81 0.15 0.31 -0.04 2.02 1.63 2dsjB1 GLN 309 HG2 -0.12 -0.02 -0.13 -0.04 2.40 2.08 2dsjB1 GLN 309 HG3 -0.08 0.16 0.00 -0.04 2.39 2.43 2dsjB1 GLN 309 HE21 0.08 0.35 0.17 -0.04 6.97 7.52 2dsjB1 GLN 309 HE22 -1.01 0.21 0.15 -0.04 7.69 7.00 2dsjB1 GLY 310 H -0.12 0.44 -0.36 -0.55 8.43 7.84 2dsjB1 GLY 310 HA2 -0.08 -0.06 0.31 -0.51 4.01 3.66 2dsjB1 GLY 310 HA3 -0.13 0.20 0.63 -0.51 4.01 4.20 2dsjB1 GLY 311 H -0.03 0.40 -0.24 -0.55 8.43 8.01 2dsjB1 GLY 311 HA2 0.05 0.15 0.25 -0.51 4.01 3.95 2dsjB1 GLY 311 HA3 0.07 -0.05 0.06 -0.51 4.01 3.59 2dsjB1 ASP 312 H 0.01 0.39 0.12 -0.55 8.40 8.37 2dsjB1 ASP 312 HA -0.01 0.15 0.62 -0.75 4.63 4.64 2dsjB1 ASP 312 HB2 0.00 0.15 0.17 -0.04 2.71 2.99 2dsjB1 ASP 312 HB3 0.01 -0.05 0.24 -0.04 2.70 2.86 2dsjB1 PRO 313 HA -0.02 0.08 0.35 -0.51 4.44 4.34 2dsjB1 PRO 313 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 2dsjB1 PRO 313 HB3 -0.02 0.16 0.11 -0.04 2.02 2.23 2dsjB1 PRO 313 HG2 -0.00 -0.06 0.03 -0.04 2.03 1.96 2dsjB1 PRO 313 HG3 -0.01 0.08 0.07 -0.04 2.03 2.12 2dsjB1 PRO 313 HD2 -0.01 0.03 0.27 -0.04 3.68 3.93 2dsjB1 PRO 313 HD3 -0.02 0.43 0.25 -0.04 3.65 4.26 2dsjB1 ARG 314 H 0.01 0.14 -0.45 -0.55 8.46 7.60 2dsjB1 ARG 314 HA 0.02 0.07 0.38 -0.75 4.34 4.06 2dsjB1 ARG 314 HB2 0.02 0.06 -0.02 -0.04 1.90 1.91 2dsjB1 ARG 314 HB3 0.02 -0.02 0.06 -0.04 1.80 1.81 2dsjB1 ARG 314 HG2 0.01 0.02 0.00 -0.04 1.67 1.65 2dsjB1 ARG 314 HG3 0.01 0.00 0.01 -0.04 1.67 1.64 2dsjB1 ARG 314 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2dsjB1 ARG 314 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 2dsjB1 ALA 315 H 0.03 0.60 -0.42 -0.55 8.40 8.07 2dsjB1 ALA 315 HA 0.09 0.11 0.34 -0.75 4.34 4.13 2dsjB1 ALA 315 HB3 0.03 0.02 0.00 -0.04 1.41 1.42 2dsjB1 VAL 316 H 0.08 0.48 -0.41 -0.55 8.24 7.84 2dsjB1 VAL 316 HA 0.24 0.04 0.32 -0.75 4.13 3.97 2dsjB1 VAL 316 HB 0.08 0.11 0.08 -0.04 2.12 2.35 2dsjB1 VAL 316 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.88 2dsjB1 VAL 316 HG23 0.17 -0.02 -0.00 -0.04 0.95 1.06 2dsjB1 GLU 317 H 0.05 0.26 -0.25 -0.55 8.60 8.11 2dsjB1 GLU 317 HA -0.07 0.20 0.84 -0.75 4.29 4.50 2dsjB1 GLU 317 HB2 -0.00 0.02 0.05 -0.04 2.09 2.11 2dsjB1 GLU 317 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.92 2dsjB1 GLU 317 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2dsjB1 GLU 317 HG3 -0.01 0.05 -0.12 -0.04 2.34 2.22 2dsjB1 ASP 318 H 0.06 0.53 -0.06 -0.55 8.40 8.38 2dsjB1 ASP 318 HA -0.04 0.13 0.94 -0.75 4.63 4.90 2dsjB1 ASP 318 HB2 -0.00 0.04 -0.07 -0.04 2.71 2.64 2dsjB1 ASP 318 HB3 0.03 0.10 0.08 -0.04 2.70 2.87 2dsjB1 PHE 319 H 0.01 0.24 0.00 -0.55 8.34 8.03 2dsjB1 PHE 319 HA -0.02 0.20 0.40 -0.75 4.62 4.45 2dsjB1 PHE 319 HB2 -0.03 -0.02 0.03 -0.04 3.15 3.09 2dsjB1 PHE 319 HB3 -0.04 0.04 0.06 -0.04 3.06 3.08 2dsjB1 PHE 319 HD2 -0.03 0.02 -0.16 -0.04 7.28 7.07 2dsjB1 PHE 319 HE2 -0.01 0.05 -0.06 -0.04 7.38 7.32 2dsjB1 PHE 319 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 2dsjB1 SER 320 H 0.09 0.08 -0.56 -0.55 8.46 7.52 2dsjB1 SER 320 HA 0.04 0.09 0.39 -0.75 4.49 4.25 2dsjB1 SER 320 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2dsjB1 SER 320 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 2dsjB1 LEU 321 H 0.08 0.37 -0.38 -0.55 8.37 7.89 2dsjB1 LEU 321 HA 0.02 0.09 0.61 -0.75 4.35 4.31 2dsjB1 LEU 321 HB2 0.05 0.13 0.10 -0.04 1.64 1.88 2dsjB1 LEU 321 HB3 0.02 0.00 0.15 -0.04 1.64 1.77 2dsjB1 LEU 321 HG 0.04 -0.05 -0.05 -0.04 1.64 1.54 2dsjB1 LEU 321 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 2dsjB1 LEU 321 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2dsjB1 LEU 322 H 0.02 0.31 -0.55 -0.55 8.37 7.61 2dsjB1 LEU 322 HA -0.06 0.21 0.72 -0.75 4.35 4.47 2dsjB1 LEU 322 HB2 -0.21 -0.02 0.15 -0.04 1.64 1.52 2dsjB1 LEU 322 HB3 -0.20 -0.08 0.11 -0.04 1.64 1.43 2dsjB1 LEU 322 HG -0.04 -0.06 -0.29 -0.04 1.64 1.22 2dsjB1 LEU 322 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.48 2dsjB1 LEU 322 HD23 -0.10 0.05 -0.13 -0.04 0.89 0.67 2dsjB1 PRO 323 HA -0.03 -0.01 0.45 -0.51 4.44 4.35 2dsjB1 PRO 323 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.21 2dsjB1 PRO 323 HB3 0.00 0.07 0.09 -0.04 2.02 2.13 2dsjB1 PRO 323 HG2 0.00 -0.07 -0.01 -0.04 2.03 1.91 2dsjB1 PRO 323 HG3 0.01 0.02 0.01 -0.04 2.03 2.02 2dsjB1 PRO 323 HD2 -0.02 0.21 -0.15 -0.04 3.68 3.68 2dsjB1 PRO 323 HD3 -0.00 0.22 -0.44 -0.04 3.65 3.39 2dsjB1 LEU 324 H -0.06 0.11 0.20 -0.55 8.37 8.07 2dsjB1 LEU 324 HA -0.10 0.18 0.90 -0.75 4.35 4.59 2dsjB1 LEU 324 HB2 -0.22 -0.02 0.05 -0.04 1.64 1.41 2dsjB1 LEU 324 HB3 -0.50 -0.02 0.05 -0.04 1.64 1.13 2dsjB1 LEU 324 HG -0.23 0.10 -0.08 -0.04 1.64 1.39 2dsjB1 LEU 324 HD13 -0.69 -0.03 -0.09 -0.04 0.93 0.09 2dsjB1 LEU 324 HD23 -0.24 0.02 -0.18 -0.04 0.89 0.44 2dsjB1 ALA 325 H 0.04 0.47 0.09 -0.55 8.40 8.46 2dsjB1 ALA 325 HA 0.01 0.11 0.47 -0.75 4.34 4.18 2dsjB1 ALA 325 HB3 0.02 -0.01 -0.21 -0.04 1.41 1.17 2dsjB1 GLU 326 H -0.15 0.40 0.27 -0.55 8.60 8.56 2dsjB1 GLU 326 HA -0.03 0.06 0.52 -0.75 4.29 4.09 2dsjB1 GLU 326 HB2 -0.20 -0.01 0.20 -0.04 2.09 2.05 2dsjB1 GLU 326 HB3 -0.83 -0.07 0.17 -0.04 1.99 1.21 2dsjB1 GLU 326 HG2 -0.02 0.13 -0.10 -0.04 2.34 2.31 2dsjB1 GLU 326 HG3 -0.03 -0.00 0.09 -0.04 2.34 2.36 2dsjB1 GLU 327 H 0.02 0.11 0.22 -0.55 8.60 8.41 2dsjB1 GLU 327 HA -0.35 0.23 0.67 -0.75 4.29 4.09 2dsjB1 GLU 327 HB2 0.10 0.05 0.04 -0.04 2.09 2.24 2dsjB1 GLU 327 HB3 0.01 -0.02 0.12 -0.04 1.99 2.05 2dsjB1 GLU 327 HG2 -0.12 -0.02 -0.28 -0.04 2.34 1.88 2dsjB1 GLU 327 HG3 -0.46 -0.05 -0.09 -0.04 2.34 1.70 2dsjB1 HIS 328 H -0.11 0.44 0.34 -0.55 8.41 8.53 2dsjB1 HIS 328 HA -0.00 0.18 0.81 -0.75 4.63 4.86 2dsjB1 HIS 328 HB2 0.16 0.01 -0.12 -0.04 3.26 3.27 2dsjB1 HIS 328 HB3 0.05 -0.03 0.12 -0.04 3.20 3.30 2dsjB1 HIS 328 HD2 0.01 0.02 0.07 -0.04 6.97 7.02 2dsjB1 HIS 328 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.57 2dsjB1 PRO 329 HA -0.15 0.17 0.90 -0.51 4.44 4.85 2dsjB1 PRO 329 HB2 -0.13 0.02 -0.06 -0.04 2.28 2.07 2dsjB1 PRO 329 HB3 -0.11 0.01 0.05 -0.04 2.02 1.93 2dsjB1 PRO 329 HG2 -0.26 0.02 0.13 -0.04 2.03 1.87 2dsjB1 PRO 329 HG3 -0.12 0.05 0.06 -0.04 2.03 1.98 2dsjB1 PRO 329 HD2 -0.31 0.11 0.23 -0.04 3.68 3.67 2dsjB1 PRO 329 HD3 -0.12 0.14 0.06 -0.04 3.65 3.69 2dsjB1 LEU 330 H -0.10 0.74 0.37 -0.55 8.37 8.84 2dsjB1 LEU 330 HA -0.08 0.12 0.75 -0.75 4.35 4.39 2dsjB1 LEU 330 HB2 -0.00 0.01 0.00 -0.04 1.64 1.61 2dsjB1 LEU 330 HB3 -0.06 -0.05 0.20 -0.04 1.64 1.69 2dsjB1 LEU 330 HG -0.11 -0.02 -0.31 -0.04 1.64 1.16 2dsjB1 LEU 330 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2dsjB1 LEU 330 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.65 2dsjB1 ARG 331 H -0.09 0.21 0.07 -0.55 8.46 8.11 2dsjB1 ARG 331 HA -0.09 0.15 0.81 -0.75 4.34 4.45 2dsjB1 ARG 331 HB2 -0.06 -0.03 0.01 -0.04 1.90 1.77 2dsjB1 ARG 331 HB3 -0.06 0.06 -0.19 -0.04 1.80 1.57 2dsjB1 ARG 331 HG2 -0.07 -0.03 -0.31 -0.04 1.67 1.21 2dsjB1 ARG 331 HG3 -0.11 -0.03 -0.27 -0.04 1.67 1.22 2dsjB1 ARG 331 HD2 -0.05 0.25 0.02 -0.04 3.22 3.41 2dsjB1 ARG 331 HD3 -0.06 -0.06 -0.03 -0.04 3.22 3.03 2dsjB1 ALA 332 H -0.09 0.75 0.19 -0.55 8.40 8.71 2dsjB1 ALA 332 HA -0.09 0.03 0.43 -0.75 4.34 3.95 2dsjB1 ALA 332 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2dsjB1 GLU 333 H -0.04 0.19 0.12 -0.55 8.60 8.32 2dsjB1 GLU 333 HA -0.02 0.13 0.77 -0.75 4.29 4.42 2dsjB1 GLU 333 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 2dsjB1 GLU 333 HB3 -0.01 -0.01 0.20 -0.04 1.99 2.13 2dsjB1 GLU 333 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 2dsjB1 GLU 333 HG3 -0.03 0.14 -0.05 -0.04 2.34 2.36 2dsjB1 ARG 334 H -0.03 0.28 -0.31 -0.55 8.46 7.84 2dsjB1 ARG 334 HA -0.01 0.08 0.42 -0.75 4.34 4.08 2dsjB1 ARG 334 HB2 -0.01 0.08 0.03 -0.04 1.90 1.96 2dsjB1 ARG 334 HB3 -0.01 0.15 0.02 -0.04 1.80 1.93 2dsjB1 ARG 334 HG2 -0.02 -0.26 -0.40 -0.04 1.67 0.96 2dsjB1 ARG 334 HG3 -0.02 0.00 -0.28 -0.04 1.67 1.33 2dsjB1 ARG 334 HD2 0.01 0.02 -0.14 -0.04 3.22 3.07 2dsjB1 ARG 334 HD3 0.00 0.04 -0.10 -0.04 3.22 3.12 2dsjB1 GLU 335 H -0.01 0.22 0.15 -0.55 8.60 8.42 2dsjB1 GLU 335 HA -0.02 0.28 0.77 -0.75 4.29 4.56 2dsjB1 GLU 335 HB2 -0.01 0.11 0.21 -0.04 2.09 2.36 2dsjB1 GLU 335 HB3 -0.01 -0.22 0.07 -0.04 1.99 1.79 2dsjB1 GLU 335 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2dsjB1 GLU 335 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 2dsjB1 GLY 336 H -0.01 0.63 0.36 -0.55 8.43 8.86 2dsjB1 GLY 336 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 2dsjB1 GLY 336 HA3 -0.00 0.14 0.73 -0.51 4.01 4.36 2dsjB1 VAL 337 H -0.01 0.69 0.28 -0.55 8.24 8.65 2dsjB1 VAL 337 HA -0.01 0.28 0.96 -0.75 4.13 4.60 2dsjB1 VAL 337 HB -0.04 -0.09 -0.32 -0.04 2.12 1.62 2dsjB1 VAL 337 HG13 -0.05 0.04 -0.35 -0.04 0.97 0.56 2dsjB1 VAL 337 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.68 2dsjB1 VAL 338 H 0.01 0.66 0.12 -0.55 8.24 8.49 2dsjB1 VAL 338 HA 0.06 0.09 0.47 -0.75 4.13 3.99 2dsjB1 VAL 338 HB 0.04 0.05 -0.16 -0.04 2.12 2.01 2dsjB1 VAL 338 HG13 0.03 0.00 -0.41 -0.04 0.97 0.55 2dsjB1 VAL 338 HG23 0.16 0.03 -0.21 -0.04 0.95 0.89 2dsjB1 ARG 339 H 0.00 0.77 0.49 -0.55 8.46 9.16 2dsjB1 ARG 339 HA -0.04 0.05 0.86 -0.75 4.34 4.45 2dsjB1 ARG 339 HB2 -0.02 0.10 0.03 -0.04 1.90 1.96 2dsjB1 ARG 339 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.70 2dsjB1 ARG 339 HG2 -0.05 -0.03 0.06 -0.04 1.67 1.60 2dsjB1 ARG 339 HG3 -0.03 0.07 -0.20 -0.04 1.67 1.47 2dsjB1 ARG 339 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 2dsjB1 ARG 339 HD3 -0.01 0.04 -0.26 -0.04 3.22 2.95 2dsjB1 GLU 340 H -0.04 0.34 0.33 -0.55 8.60 8.69 2dsjB1 GLU 340 HA -0.09 0.23 0.66 -0.75 4.29 4.34 2dsjB1 GLU 340 HB2 -0.05 0.07 -0.02 -0.04 2.09 2.05 2dsjB1 GLU 340 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 2dsjB1 GLU 340 HG2 -0.09 -0.02 -0.30 -0.04 2.34 1.89 2dsjB1 GLU 340 HG3 -0.07 0.11 0.08 -0.04 2.34 2.41 2dsjB1 VAL 341 H -0.15 0.71 0.26 -0.55 8.24 8.51 2dsjB1 VAL 341 HA -0.41 0.25 0.66 -0.75 4.13 3.88 2dsjB1 VAL 341 HB -0.26 -0.08 0.24 -0.04 2.12 1.98 2dsjB1 VAL 341 HG13 -0.47 -0.00 -0.15 -0.04 0.97 0.31 2dsjB1 VAL 341 HG23 -0.66 0.02 -0.16 -0.04 0.95 0.11 2dsjB1 ASP 342 H -0.11 0.69 0.12 -0.55 8.40 8.55 2dsjB1 ASP 342 HA -0.06 0.03 0.42 -0.75 4.63 4.26 2dsjB1 ASP 342 HB2 -0.00 0.23 0.18 -0.04 2.71 3.08 2dsjB1 ASP 342 HB3 0.00 -0.06 0.22 -0.04 2.70 2.83 2dsjB1 ALA 343 H -0.19 0.24 0.20 -0.55 8.40 8.11 2dsjB1 ALA 343 HA -0.12 0.11 0.34 -0.75 4.34 3.92 2dsjB1 ALA 343 HB3 -0.27 0.02 0.01 -0.04 1.41 1.13 2dsjB1 TYR 344 H -0.21 0.09 -0.23 -0.55 8.29 7.39 2dsjB1 TYR 344 HA 0.05 0.16 0.46 -0.75 4.56 4.48 2dsjB1 TYR 344 HB2 -0.07 -0.01 0.04 -0.04 3.06 2.97 2dsjB1 TYR 344 HB3 -0.19 0.05 -0.01 -0.04 2.98 2.79 2dsjB1 TYR 344 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 2dsjB1 TYR 344 HE2 0.06 0.07 -0.06 -0.04 6.85 6.88 2dsjB1 LYS 345 H 0.07 0.12 -0.20 -0.55 8.42 7.86 2dsjB1 LYS 345 HA -0.02 0.04 0.41 -0.75 4.32 4.00 2dsjB1 LYS 345 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 2dsjB1 LYS 345 HB3 0.09 0.16 0.01 -0.04 1.79 2.01 2dsjB1 LYS 345 HG2 0.05 -0.01 -0.03 -0.04 1.46 1.43 2dsjB1 LYS 345 HG3 0.07 -0.11 -0.01 -0.04 1.46 1.36 2dsjB1 LYS 345 HD2 0.05 0.09 -0.21 -0.04 1.69 1.57 2dsjB1 LYS 345 HD3 0.09 0.03 -0.12 -0.04 1.68 1.65 2dsjB1 LYS 345 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 2dsjB1 LYS 345 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.89 2dsjB1 VAL 346 H -0.00 0.42 -0.27 -0.55 8.24 7.84 2dsjB1 VAL 346 HA 0.05 0.05 0.36 -0.75 4.13 3.82 2dsjB1 VAL 346 HB -0.03 0.08 0.05 -0.04 2.12 2.18 2dsjB1 VAL 346 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2dsjB1 VAL 346 HG23 -0.04 0.06 -0.13 -0.04 0.95 0.80 2dsjB1 GLY 347 H 0.03 0.41 -0.33 -0.55 8.43 7.99 2dsjB1 GLY 347 HA2 0.04 0.00 0.38 -0.51 4.01 3.92 2dsjB1 GLY 347 HA3 0.10 0.28 0.42 -0.51 4.01 4.30 2dsjB1 LEU 348 H -0.03 0.38 -0.24 -0.55 8.37 7.94 2dsjB1 LEU 348 HA -0.07 0.02 0.38 -0.75 4.35 3.93 2dsjB1 LEU 348 HB2 -0.49 0.14 0.10 -0.04 1.64 1.35 2dsjB1 LEU 348 HB3 -0.81 -0.04 -0.01 -0.04 1.64 0.74 2dsjB1 LEU 348 HG -0.08 0.19 0.01 -0.04 1.64 1.72 2dsjB1 LEU 348 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 2dsjB1 LEU 348 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2dsjB1 ALA 349 H -0.02 0.42 -0.41 -0.55 8.40 7.84 2dsjB1 ALA 349 HA 0.18 -0.02 0.46 -0.75 4.34 4.20 2dsjB1 ALA 349 HB3 0.11 0.05 0.09 -0.04 1.41 1.62 2dsjB1 VAL 350 H 0.05 0.55 -0.13 -0.55 8.24 8.16 2dsjB1 VAL 350 HA 0.07 0.00 0.33 -0.75 4.13 3.78 2dsjB1 VAL 350 HB 0.04 0.16 0.00 -0.04 2.12 2.28 2dsjB1 VAL 350 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.68 2dsjB1 VAL 350 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 2dsjB1 LEU 351 H 0.03 0.53 -0.38 -0.55 8.37 8.01 2dsjB1 LEU 351 HA 0.03 -0.08 0.31 -0.75 4.35 3.85 2dsjB1 LEU 351 HB2 0.03 0.19 -0.14 -0.04 1.64 1.68 2dsjB1 LEU 351 HB3 0.02 0.10 0.04 -0.04 1.64 1.75 2dsjB1 LEU 351 HG 0.04 -0.00 -0.35 -0.04 1.64 1.28 2dsjB1 LEU 351 HD13 0.03 0.03 -0.38 -0.04 0.93 0.57 2dsjB1 LEU 351 HD23 0.04 -0.04 -0.18 -0.04 0.89 0.67 2dsjB1 ALA 352 H 0.06 0.54 -0.25 -0.55 8.40 8.20 2dsjB1 ALA 352 HA 0.07 -0.00 0.38 -0.75 4.34 4.03 2dsjB1 ALA 352 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 2dsjB1 LEU 353 H 0.07 0.37 -0.33 -0.55 8.37 7.93 2dsjB1 LEU 353 HA 0.07 0.17 0.52 -0.75 4.35 4.36 2dsjB1 LEU 353 HB2 0.08 0.07 0.10 -0.04 1.64 1.84 2dsjB1 LEU 353 HB3 0.10 -0.09 0.18 -0.04 1.64 1.78 2dsjB1 LEU 353 HG 0.09 0.25 0.03 -0.04 1.64 1.96 2dsjB1 LEU 353 HD13 0.12 0.01 -0.04 -0.04 0.93 0.98 2dsjB1 LEU 353 HD23 0.10 -0.03 -0.11 -0.04 0.89 0.80 2dsjB1 GLY 354 H 0.04 0.35 -0.47 -0.55 8.43 7.81 2dsjB1 GLY 354 HA2 0.02 0.12 0.34 -0.51 4.01 3.98 2dsjB1 GLY 354 HA3 0.02 0.09 0.76 -0.51 4.01 4.38 2dsjB1 GLY 355 H 0.04 0.52 0.06 -0.55 8.43 8.50 2dsjB1 GLY 355 HA2 0.00 0.19 0.59 -0.51 4.01 4.29 2dsjB1 GLY 355 HA3 0.03 -0.03 0.22 -0.51 4.01 3.73 2dsjB1 GLY 356 H 0.02 0.16 -0.23 -0.55 8.43 7.83 2dsjB1 GLY 356 HA2 0.01 0.14 0.65 -0.51 4.01 4.30 2dsjB1 GLY 356 HA3 0.02 0.14 0.14 -0.51 4.01 3.79 2dsjB1 ARG 357 H 0.01 0.16 -0.00 -0.55 8.46 8.07 2dsjB1 ARG 357 HA 0.01 0.25 0.95 -0.75 4.34 4.80 2dsjB1 ARG 357 HB2 0.01 0.00 0.01 -0.04 1.90 1.89 2dsjB1 ARG 357 HB3 0.01 0.18 -0.20 -0.04 1.80 1.74 2dsjB1 ARG 357 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.55 2dsjB1 ARG 357 HG3 0.02 -0.18 -0.14 -0.04 1.67 1.33 2dsjB1 ARG 357 HD2 0.02 0.04 -0.01 -0.04 3.22 3.24 2dsjB1 ARG 357 HD3 0.02 0.11 0.00 -0.04 3.22 3.31 2dsjB1 LYS 358 H 0.02 0.21 0.15 -0.55 8.42 8.25 2dsjB1 LYS 358 HA 0.03 0.05 0.52 -0.75 4.32 4.16 2dsjB1 LYS 358 HB2 0.02 0.00 0.10 -0.04 1.87 1.96 2dsjB1 LYS 358 HB3 0.03 0.00 0.03 -0.04 1.79 1.81 2dsjB1 LYS 358 HG2 0.03 0.04 0.04 -0.04 1.46 1.52 2dsjB1 LYS 358 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 2dsjB1 LYS 358 HD2 0.03 -0.02 0.00 -0.04 1.69 1.67 2dsjB1 LYS 358 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.58 2dsjB1 LYS 358 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 2dsjB1 LYS 358 HE3 0.04 0.09 -0.08 -0.04 2.99 2.99 2dsjB1 ARG 359 H 0.02 0.13 -0.00 -0.55 8.46 8.06 2dsjB1 ARG 359 HA 0.03 0.18 0.87 -0.75 4.34 4.67 2dsjB1 ARG 359 HB2 0.02 0.01 -0.02 -0.04 1.90 1.87 2dsjB1 ARG 359 HB3 0.03 0.05 0.05 -0.04 1.80 1.88 2dsjB1 ARG 359 HG2 0.03 0.11 -0.16 -0.04 1.67 1.61 2dsjB1 ARG 359 HG3 0.02 -0.14 -0.34 -0.04 1.67 1.17 2dsjB1 ARG 359 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2dsjB1 ARG 359 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 2dsjB1 LYS 360 H 0.03 0.13 0.11 -0.55 8.42 8.13 2dsjB1 LYS 360 HA 0.03 0.05 0.38 -0.75 4.32 4.02 2dsjB1 LYS 360 HB2 0.04 0.01 0.11 -0.04 1.87 2.00 2dsjB1 LYS 360 HB3 0.04 0.00 0.11 -0.04 1.79 1.90 2dsjB1 LYS 360 HG2 0.03 0.04 -0.20 -0.04 1.46 1.29 2dsjB1 LYS 360 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 2dsjB1 LYS 360 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.69 2dsjB1 LYS 360 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 2dsjB1 LYS 360 HE2 0.03 0.01 -0.05 -0.04 2.99 2.95 2dsjB1 LYS 360 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 2dsjB1 GLY 361 H 0.03 0.13 0.15 -0.55 8.43 8.20 2dsjB1 GLY 361 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 2dsjB1 GLY 361 HA3 0.02 0.12 0.55 -0.51 4.01 4.20 2dsjB1 GLU 362 H 0.02 0.35 -0.26 -0.55 8.60 8.17 2dsjB1 GLU 362 HA 0.01 0.09 0.49 -0.75 4.29 4.13 2dsjB1 GLU 362 HB2 0.01 -0.10 0.09 -0.04 2.09 2.05 2dsjB1 GLU 362 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 2dsjB1 GLU 362 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2dsjB1 GLU 362 HG3 0.02 0.11 -0.08 -0.04 2.34 2.34 2dsjB1 PRO 363 HA -0.01 0.06 0.50 -0.51 4.44 4.48 2dsjB1 PRO 363 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 2dsjB1 PRO 363 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2dsjB1 PRO 363 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 2dsjB1 PRO 363 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2dsjB1 PRO 363 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 2dsjB1 PRO 363 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 2dsjB1 ILE 364 H -0.10 0.14 0.15 -0.55 8.25 7.89 2dsjB1 ILE 364 HA -0.05 0.31 0.85 -0.75 4.18 4.53 2dsjB1 ILE 364 HB -0.07 0.06 -0.16 -0.04 1.89 1.68 2dsjB1 ILE 364 HG12 -0.11 -0.06 -0.04 -0.04 1.49 1.24 2dsjB1 ILE 364 HG13 -0.41 -0.04 -0.37 -0.04 1.21 0.36 2dsjB1 ILE 364 HG23 -0.02 0.04 -0.51 -0.04 0.93 0.40 2dsjB1 ILE 364 HD13 0.01 0.01 -0.14 -0.04 0.88 0.72 2dsjB1 ASP 365 H -0.06 0.72 0.25 -0.55 8.40 8.75 2dsjB1 ASP 365 HA -0.10 0.10 0.75 -0.75 4.63 4.62 2dsjB1 ASP 365 HB2 -0.02 0.08 0.06 -0.04 2.71 2.80 2dsjB1 ASP 365 HB3 -0.00 0.01 0.00 -0.04 2.70 2.67 2dsjB1 HIS 366 H -0.10 0.25 0.13 -0.55 8.41 8.15 2dsjB1 HIS 366 HA -0.00 0.09 0.46 -0.75 4.63 4.43 2dsjB1 HIS 366 HB2 -0.00 0.08 0.09 -0.04 3.26 3.39 2dsjB1 HIS 366 HB3 -0.02 -0.08 0.15 -0.04 3.20 3.20 2dsjB1 HIS 366 HD2 0.02 0.03 0.00 -0.04 6.97 6.98 2dsjB1 HIS 366 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.73 2dsjB1 GLY 367 H 0.05 0.03 -0.25 -0.55 8.43 7.71 2dsjB1 GLY 367 HA2 0.00 0.26 0.67 -0.51 4.01 4.43 2dsjB1 GLY 367 HA3 0.02 0.04 0.23 -0.51 4.01 3.80 2dsjB1 VAL 368 H 0.04 0.20 -0.23 -0.55 8.24 7.71 2dsjB1 VAL 368 HA 0.13 0.13 0.67 -0.75 4.13 4.30 2dsjB1 VAL 368 HB 0.10 0.09 0.20 -0.04 2.12 2.47 2dsjB1 VAL 368 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 2dsjB1 VAL 368 HG23 0.05 0.03 -0.24 -0.04 0.95 0.75 2dsjB1 GLY 369 H 0.19 0.53 0.41 -0.55 8.43 9.01 2dsjB1 GLY 369 HA2 0.11 0.02 0.42 -0.51 4.01 4.05 2dsjB1 GLY 369 HA3 0.12 0.08 0.70 -0.51 4.01 4.41 2dsjB1 VAL 370 H 0.14 0.67 0.41 -0.55 8.24 8.91 2dsjB1 VAL 370 HA 0.20 0.30 1.11 -0.75 4.13 4.98 2dsjB1 VAL 370 HB 0.09 -0.03 0.08 -0.04 2.12 2.22 2dsjB1 VAL 370 HG13 0.11 0.00 -0.16 -0.04 0.97 0.88 2dsjB1 VAL 370 HG23 0.11 -0.02 -0.20 -0.04 0.95 0.80 2dsjB1 TYR 371 H 0.25 0.66 0.29 -0.55 8.29 8.94 2dsjB1 TYR 371 HA 0.09 0.24 0.83 -0.75 4.56 4.96 2dsjB1 TYR 371 HB2 0.28 -0.00 -0.12 -0.04 3.06 3.18 2dsjB1 TYR 371 HB3 0.17 -0.10 0.14 -0.04 2.98 3.14 2dsjB1 TYR 371 HD2 0.06 -0.05 -0.18 -0.04 7.15 6.94 2dsjB1 TYR 371 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 2dsjB1 LEU 372 H -0.22 0.78 0.20 -0.55 8.37 8.58 2dsjB1 LEU 372 HA 0.06 0.02 0.70 -0.75 4.35 4.37 2dsjB1 LEU 372 HB2 -0.12 -0.02 0.17 -0.04 1.64 1.62 2dsjB1 LEU 372 HB3 0.03 0.13 0.01 -0.04 1.64 1.77 2dsjB1 LEU 372 HG -0.04 0.11 -0.01 -0.04 1.64 1.66 2dsjB1 LEU 372 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.77 2dsjB1 LEU 372 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 2dsjB1 LEU 373 H 0.05 0.45 0.41 -0.55 8.37 8.73 2dsjB1 LEU 373 HA 0.01 0.07 0.61 -0.75 4.35 4.29 2dsjB1 LEU 373 HB2 0.02 0.14 -0.23 -0.04 1.64 1.53 2dsjB1 LEU 373 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2dsjB1 LEU 373 HG 0.15 -0.01 -0.14 -0.04 1.64 1.59 2dsjB1 LEU 373 HD13 0.04 -0.03 -0.24 -0.04 0.93 0.66 2dsjB1 LEU 373 HD23 0.22 -0.00 -0.12 -0.04 0.89 0.95 2dsjB1 LYS 374 H 0.09 0.34 0.17 -0.55 8.42 8.47 2dsjB1 LYS 374 HA 0.04 0.14 0.91 -0.75 4.32 4.65 2dsjB1 LYS 374 HB2 0.10 -0.03 0.11 -0.04 1.87 2.01 2dsjB1 LYS 374 HB3 0.09 -0.01 -0.07 -0.04 1.79 1.76 2dsjB1 LYS 374 HG2 -0.02 0.06 -0.13 -0.04 1.46 1.33 2dsjB1 LYS 374 HG3 -0.05 -0.07 -0.10 -0.04 1.46 1.20 2dsjB1 LYS 374 HD2 0.01 0.00 -0.12 -0.04 1.69 1.54 2dsjB1 LYS 374 HD3 0.01 0.10 -0.04 -0.04 1.68 1.71 2dsjB1 LYS 374 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2dsjB1 LYS 374 HE3 -0.02 -0.11 -0.04 -0.04 2.99 2.77 2dsjB1 LYS 375 H 0.03 0.17 0.08 -0.55 8.42 8.15 2dsjB1 LYS 375 HA -0.01 0.20 0.74 -0.75 4.32 4.49 2dsjB1 LYS 375 HB2 -0.02 -0.02 -0.07 -0.04 1.87 1.72 2dsjB1 LYS 375 HB3 -0.04 0.04 0.01 -0.04 1.79 1.76 2dsjB1 LYS 375 HG2 -0.03 -0.02 -0.49 -0.04 1.46 0.88 2dsjB1 LYS 375 HG3 -0.05 -0.08 -0.15 -0.04 1.46 1.14 2dsjB1 LYS 375 HD2 -0.05 0.08 -0.11 -0.04 1.69 1.57 2dsjB1 LYS 375 HD3 -0.08 0.05 -0.15 -0.04 1.68 1.45 2dsjB1 LYS 375 HE2 -0.07 -0.06 -0.02 -0.04 2.99 2.80 2dsjB1 LYS 375 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 2dsjB1 PRO 376 HA -0.03 0.15 0.12 -0.51 4.44 4.17 2dsjB1 PRO 376 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.17 2dsjB1 PRO 376 HB3 -0.05 0.13 -0.08 -0.04 2.02 1.98 2dsjB1 PRO 376 HG2 -0.07 -0.03 -0.19 -0.04 2.03 1.69 2dsjB1 PRO 376 HG3 -0.08 0.02 -0.26 -0.04 2.03 1.67 2dsjB1 PRO 376 HD2 -0.05 0.08 0.06 -0.04 3.68 3.72 2dsjB1 PRO 376 HD3 -0.08 0.14 0.07 -0.04 3.65 3.74 2dsjB1 GLY 377 H -0.03 0.74 0.26 -0.55 8.43 8.85 2dsjB1 GLY 377 HA2 -0.05 -0.04 0.32 -0.51 4.01 3.74 2dsjB1 GLY 377 HA3 -0.03 0.15 0.76 -0.51 4.01 4.38 2dsjB1 ASP 378 H -0.00 0.56 -0.09 -0.55 8.40 8.32 2dsjB1 ASP 378 HA -0.00 0.08 0.62 -0.75 4.63 4.57 2dsjB1 ASP 378 HB2 0.02 -0.01 0.13 -0.04 2.71 2.82 2dsjB1 ASP 378 HB3 0.01 0.10 0.05 -0.04 2.70 2.82 2dsjB1 ARG 379 H -0.00 0.12 0.23 -0.55 8.46 8.25 2dsjB1 ARG 379 HA -0.01 0.17 0.75 -0.75 4.34 4.49 2dsjB1 ARG 379 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 2dsjB1 ARG 379 HB3 -0.01 -0.04 0.12 -0.04 1.80 1.83 2dsjB1 ARG 379 HG2 -0.01 -0.06 -0.10 -0.04 1.67 1.46 2dsjB1 ARG 379 HG3 -0.01 0.11 0.07 -0.04 1.67 1.80 2dsjB1 ARG 379 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 2dsjB1 ARG 379 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2dsjB1 VAL 380 H -0.01 0.88 0.40 -0.55 8.24 8.97 2dsjB1 VAL 380 HA -0.02 0.16 0.94 -0.75 4.13 4.47 2dsjB1 VAL 380 HB -0.01 -0.06 -0.08 -0.04 2.12 1.92 2dsjB1 VAL 380 HG13 -0.05 0.00 -0.23 -0.04 0.97 0.65 2dsjB1 VAL 380 HG23 -0.01 0.02 -0.30 -0.04 0.95 0.62 2dsjB1 GLU 381 H -0.02 0.19 0.14 -0.55 8.60 8.36 2dsjB1 GLU 381 HA -0.02 0.09 0.90 -0.75 4.29 4.51 2dsjB1 GLU 381 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 2dsjB1 GLU 381 HB3 -0.01 0.05 0.06 -0.04 1.99 2.04 2dsjB1 GLU 381 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 2dsjB1 GLU 381 HG3 -0.01 -0.03 -0.15 -0.04 2.34 2.11 2dsjB1 ARG 382 H -0.02 0.06 0.06 -0.55 8.46 8.01 2dsjB1 ARG 382 HA -0.03 0.12 0.26 -0.75 4.34 3.94 2dsjB1 ARG 382 HB2 -0.02 -0.05 -0.08 -0.04 1.90 1.72 2dsjB1 ARG 382 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.76 2dsjB1 ARG 382 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.49 2dsjB1 ARG 382 HG3 -0.02 0.12 -0.20 -0.04 1.67 1.53 2dsjB1 ARG 382 HD2 -0.02 -0.10 -0.29 -0.04 3.22 2.77 2dsjB1 ARG 382 HD3 -0.01 -0.02 -0.19 -0.04 3.22 2.95 2dsjB1 GLY 383 H -0.03 0.69 0.27 -0.55 8.43 8.81 2dsjB1 GLY 383 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 2dsjB1 GLY 383 HA3 -0.03 0.07 0.53 -0.51 4.01 4.08 2dsjB1 GLU 384 H -0.04 0.52 -0.27 -0.55 8.60 8.26 2dsjB1 GLU 384 HA -0.03 0.05 0.53 -0.75 4.29 4.08 2dsjB1 GLU 384 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.09 2dsjB1 GLU 384 HB3 -0.04 0.02 0.13 -0.04 1.99 2.06 2dsjB1 GLU 384 HG2 -0.03 0.11 -0.16 -0.04 2.34 2.22 2dsjB1 GLU 384 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.30 2dsjB1 ALA 385 H -0.04 0.13 0.14 -0.55 8.40 8.09 2dsjB1 ALA 385 HA -0.08 0.10 0.51 -0.75 4.34 4.12 2dsjB1 ALA 385 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 2dsjB1 LEU 386 H -0.14 0.67 0.47 -0.55 8.37 8.83 2dsjB1 LEU 386 HA -0.17 0.08 0.58 -0.75 4.35 4.09 2dsjB1 LEU 386 HB2 -0.35 0.08 0.09 -0.04 1.64 1.41 2dsjB1 LEU 386 HB3 -0.96 -0.03 -0.00 -0.04 1.64 0.61 2dsjB1 LEU 386 HG -0.22 0.01 -0.00 -0.04 1.64 1.39 2dsjB1 LEU 386 HD13 -0.40 -0.01 -0.15 -0.04 0.93 0.33 2dsjB1 LEU 386 HD23 -0.33 -0.00 -0.10 -0.04 0.89 0.42 2dsjB1 ALA 387 H -0.08 0.35 0.24 -0.55 8.40 8.36 2dsjB1 ALA 387 HA 0.05 0.08 0.69 -0.75 4.34 4.42 2dsjB1 ALA 387 HB3 0.09 0.03 -0.09 -0.04 1.41 1.39 2dsjB1 LEU 388 H 0.14 0.68 0.36 -0.55 8.37 9.01 2dsjB1 LEU 388 HA -0.08 0.14 0.91 -0.75 4.35 4.58 2dsjB1 LEU 388 HB2 0.17 -0.02 0.11 -0.04 1.64 1.85 2dsjB1 LEU 388 HB3 -0.24 0.02 -0.05 -0.04 1.64 1.32 2dsjB1 LEU 388 HG 0.11 -0.02 -0.15 -0.04 1.64 1.54 2dsjB1 LEU 388 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 2dsjB1 LEU 388 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 2dsjB1 VAL 389 H -0.13 0.71 0.35 -0.55 8.24 8.62 2dsjB1 VAL 389 HA 0.03 0.24 1.12 -0.75 4.13 4.77 2dsjB1 VAL 389 HB 0.13 0.02 0.15 -0.04 2.12 2.38 2dsjB1 VAL 389 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.86 2dsjB1 VAL 389 HG23 0.07 -0.01 -0.18 -0.04 0.95 0.79 2dsjB1 TYR 390 H 0.18 0.74 0.30 -0.55 8.29 8.96 2dsjB1 TYR 390 HA 0.03 0.42 0.74 -0.75 4.56 5.00 2dsjB1 TYR 390 HB2 0.04 -0.10 0.13 -0.04 3.06 3.09 2dsjB1 TYR 390 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.91 2dsjB1 TYR 390 HD2 0.03 0.15 -0.37 -0.04 7.15 6.92 2dsjB1 TYR 390 HE2 0.03 -0.01 -0.18 -0.04 6.85 6.66 2dsjB1 HIS 391 H -0.22 0.74 0.29 -0.55 8.41 8.67 2dsjB1 HIS 391 HA 0.07 0.23 1.01 -0.75 4.63 5.19 2dsjB1 HIS 391 HB2 0.01 -0.11 0.10 -0.04 3.26 3.23 2dsjB1 HIS 391 HB3 0.02 0.06 -0.19 -0.04 3.20 3.06 2dsjB1 HIS 391 HD2 0.01 0.16 -0.10 -0.04 6.97 7.00 2dsjB1 HIS 391 HE1 -0.02 0.04 -0.04 -0.04 7.75 7.68 2dsjB1 ARG 392 H 0.13 0.28 0.13 -0.55 8.46 8.44 2dsjB1 ARG 392 HA -0.02 0.18 0.91 -0.75 4.34 4.66 2dsjB1 ARG 392 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 2dsjB1 ARG 392 HB3 0.04 0.06 0.22 -0.04 1.80 2.08 2dsjB1 ARG 392 HG2 0.01 0.02 0.09 -0.04 1.67 1.75 2dsjB1 ARG 392 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 2dsjB1 ARG 392 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 2dsjB1 ARG 392 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2dsjB1 ARG 393 H 0.62 0.12 -0.26 -0.55 8.46 8.38 2dsjB1 ARG 393 HA 0.17 -0.04 0.27 -0.75 4.34 3.99 2dsjB1 ARG 393 HB2 0.07 0.19 -0.09 -0.04 1.90 2.03 2dsjB1 ARG 393 HB3 0.06 -0.01 0.20 -0.04 1.80 2.00 2dsjB1 ARG 393 HG2 0.18 -0.01 0.01 -0.04 1.67 1.81 2dsjB1 ARG 393 HG3 0.11 -0.03 -0.13 -0.04 1.67 1.58 2dsjB1 ARG 393 HD2 0.04 0.04 -0.05 -0.04 3.22 3.21 2dsjB1 ARG 393 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 2dsjB1 ARG 394 H 0.11 0.09 -0.18 -0.55 8.46 7.93 2dsjB1 ARG 394 HA 0.02 0.10 0.79 -0.75 4.34 4.50 2dsjB1 ARG 394 HB2 0.04 0.15 -0.14 -0.04 1.90 1.91 2dsjB1 ARG 394 HB3 0.05 0.05 0.03 -0.04 1.80 1.88 2dsjB1 ARG 394 HG2 0.02 -0.12 0.09 -0.04 1.67 1.62 2dsjB1 ARG 394 HG3 0.02 0.02 0.02 -0.04 1.67 1.70 2dsjB1 ARG 394 HD2 0.04 0.09 -0.27 -0.04 3.22 3.03 2dsjB1 ARG 394 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.10 2dsjB1 GLY 395 H 0.00 0.17 0.12 -0.55 8.43 8.18 2dsjB1 GLY 395 HA2 0.01 -0.03 0.34 -0.51 4.01 3.81 2dsjB1 GLY 395 HA3 0.03 0.44 0.34 -0.51 4.01 4.31 2dsjB1 LEU 396 H -0.05 0.07 -0.49 -0.55 8.37 7.35 2dsjB1 LEU 396 HA -0.06 0.15 0.29 -0.75 4.35 3.97 2dsjB1 LEU 396 HB2 -0.35 -0.02 -0.03 -0.04 1.64 1.19 2dsjB1 LEU 396 HB3 -0.24 -0.03 -0.01 -0.04 1.64 1.32 2dsjB1 LEU 396 HG -0.32 0.01 -0.31 -0.04 1.64 0.97 2dsjB1 LEU 396 HD13 -0.24 0.01 -0.05 -0.04 0.93 0.61 2dsjB1 LEU 396 HD23 -0.97 0.02 -0.08 -0.04 0.89 -0.18 2dsjB1 GLU 397 H -0.08 0.09 -0.15 -0.55 8.60 7.91 2dsjB1 GLU 397 HA -0.07 0.12 0.37 -0.75 4.29 3.96 2dsjB1 GLU 397 HB2 -0.06 0.03 0.07 -0.04 2.09 2.08 2dsjB1 GLU 397 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.90 2dsjB1 GLU 397 HG2 -0.05 0.01 -0.17 -0.04 2.34 2.09 2dsjB1 GLU 397 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 2dsjB1 GLU 398 H -0.03 0.05 -0.28 -0.55 8.60 7.79 2dsjB1 GLU 398 HA -0.11 0.06 0.36 -0.75 4.29 3.85 2dsjB1 GLU 398 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 2dsjB1 GLU 398 HB3 0.03 0.16 0.08 -0.04 1.99 2.21 2dsjB1 GLU 398 HG2 -0.11 -0.02 -0.09 -0.04 2.34 2.08 2dsjB1 GLU 398 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.24 2dsjB1 ALA 399 H 0.02 0.57 -0.17 -0.55 8.40 8.27 2dsjB1 ALA 399 HA 0.19 0.00 0.44 -0.75 4.34 4.21 2dsjB1 ALA 399 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 2dsjB1 LEU 400 H 0.00 0.61 -0.14 -0.55 8.37 8.30 2dsjB1 LEU 400 HA 0.05 0.00 0.38 -0.75 4.35 4.03 2dsjB1 LEU 400 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 2dsjB1 LEU 400 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 2dsjB1 LEU 400 HG -0.01 0.16 0.04 -0.04 1.64 1.79 2dsjB1 LEU 400 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2dsjB1 LEU 400 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.91 2dsjB1 GLY 401 H -0.05 0.38 -0.38 -0.55 8.43 7.84 2dsjB1 GLY 401 HA2 -0.03 0.02 0.43 -0.51 4.01 3.92 2dsjB1 GLY 401 HA3 -0.11 0.06 0.29 -0.51 4.01 3.74 2dsjB1 HIS 402 H -0.06 0.51 -0.08 -0.55 8.41 8.23 2dsjB1 HIS 402 HA 0.03 0.00 0.40 -0.75 4.63 4.31 2dsjB1 HIS 402 HB2 0.04 0.10 0.12 -0.04 3.26 3.49 2dsjB1 HIS 402 HB3 0.04 0.10 0.00 -0.04 3.20 3.30 2dsjB1 HIS 402 HD2 0.03 -0.00 -0.28 -0.04 6.97 6.68 2dsjB1 HIS 402 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2dsjB1 LEU 403 H 0.13 0.54 -0.21 -0.55 8.37 8.28 2dsjB1 LEU 403 HA 0.15 -0.01 0.35 -0.75 4.35 4.08 2dsjB1 LEU 403 HB2 0.10 0.10 0.11 -0.04 1.64 1.90 2dsjB1 LEU 403 HB3 0.14 -0.03 -0.13 -0.04 1.64 1.58 2dsjB1 LEU 403 HG 0.12 0.06 -0.03 -0.04 1.64 1.75 2dsjB1 LEU 403 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.84 2dsjB1 LEU 403 HD23 0.14 -0.02 -0.07 -0.04 0.89 0.91 2dsjB1 ARG 404 H 0.07 0.55 -0.16 -0.55 8.46 8.37 2dsjB1 ARG 404 HA 0.08 0.01 0.44 -0.75 4.34 4.12 2dsjB1 ARG 404 HB2 0.03 0.10 0.15 -0.04 1.90 2.13 2dsjB1 ARG 404 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 2dsjB1 ARG 404 HG2 -0.01 -0.06 -0.00 -0.04 1.67 1.56 2dsjB1 ARG 404 HG3 0.02 0.15 0.06 -0.04 1.67 1.86 2dsjB1 ARG 404 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 2dsjB1 ARG 404 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2dsjB1 GLU 405 H 0.07 0.40 -0.25 -0.55 8.60 8.28 2dsjB1 GLU 405 HA 0.06 0.05 0.40 -0.75 4.29 4.05 2dsjB1 GLU 405 HB2 0.09 0.10 0.11 -0.04 2.09 2.35 2dsjB1 GLU 405 HB3 0.06 -0.09 -0.00 -0.04 1.99 1.92 2dsjB1 GLU 405 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2dsjB1 GLU 405 HG3 0.03 0.30 0.08 -0.04 2.34 2.71 2dsjB1 ALA 406 H 0.11 0.38 -0.31 -0.55 8.40 8.03 2dsjB1 ALA 406 HA 0.02 -0.13 0.39 -0.75 4.34 3.87 2dsjB1 ALA 406 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 2dsjB1 TYR 407 H 0.24 0.36 -0.32 -0.55 8.29 8.02 2dsjB1 TYR 407 HA -0.00 0.12 0.71 -0.75 4.56 4.63 2dsjB1 TYR 407 HB2 0.00 0.12 0.14 -0.04 3.06 3.28 2dsjB1 TYR 407 HB3 -0.00 -0.09 -0.13 -0.04 2.98 2.72 2dsjB1 TYR 407 HD2 -0.00 0.12 -0.06 -0.04 7.15 7.17 2dsjB1 TYR 407 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.68 2dsjB1 ALA 408 H -0.00 0.62 0.39 -0.55 8.40 8.86 2dsjB1 ALA 408 HA 0.04 0.18 0.92 -0.75 4.34 4.73 2dsjB1 ALA 408 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2dsjB1 LEU 409 H 0.04 0.23 0.11 -0.55 8.37 8.20 2dsjB1 LEU 409 HA 0.03 0.20 0.96 -0.75 4.35 4.79 2dsjB1 LEU 409 HB2 0.03 0.00 -0.08 -0.04 1.64 1.54 2dsjB1 LEU 409 HB3 0.01 0.02 -0.17 -0.04 1.64 1.46 2dsjB1 LEU 409 HG 0.05 -0.01 -0.47 -0.04 1.64 1.17 2dsjB1 LEU 409 HD13 0.12 0.00 -0.48 -0.04 0.93 0.53 2dsjB1 LEU 409 HD23 -0.00 -0.01 -0.41 -0.04 0.89 0.42 2dsjB1 GLY 410 H -0.00 0.55 0.30 -0.55 8.43 8.73 2dsjB1 GLY 410 HA2 -0.00 0.15 0.66 -0.51 4.01 4.31 2dsjB1 GLY 410 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 2dsjB1 GLU 411 H -0.01 0.15 0.20 -0.55 8.60 8.40 2dsjB1 GLU 411 HA -0.01 0.10 0.60 -0.75 4.29 4.22 2dsjB1 GLU 411 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 2dsjB1 GLU 411 HB3 -0.00 0.03 0.05 -0.04 1.99 2.02 2dsjB1 GLU 411 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2dsjB1 GLU 411 HG3 -0.00 0.03 0.06 -0.04 2.34 2.38 2dsjB1 GLU 412 H -0.04 0.15 -0.01 -0.55 8.60 8.15 2dsjB1 GLU 412 HA -0.09 0.18 0.58 -0.75 4.29 4.20 2dsjB1 GLU 412 HB2 -0.19 0.05 0.05 -0.04 2.09 1.96 2dsjB1 GLU 412 HB3 -0.03 0.09 -0.14 -0.04 1.99 1.86 2dsjB1 GLU 412 HG2 -0.00 -0.13 -0.07 -0.04 2.34 2.09 2dsjB1 GLU 412 HG3 -0.04 0.01 -0.24 -0.04 2.34 2.03 2dsjB1 ALA 413 H -0.31 0.33 0.15 -0.55 8.40 8.02 2dsjB1 ALA 413 HA -0.20 0.10 0.69 -0.75 4.34 4.18 2dsjB1 ALA 413 HB3 -0.10 0.02 -0.12 -0.04 1.41 1.17 2dsjB1 HIS 414 H -0.07 0.16 -0.04 -0.55 8.41 7.92 2dsjB1 HIS 414 HA -0.01 0.20 0.71 -0.75 4.63 4.77 2dsjB1 HIS 414 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.29 2dsjB1 HIS 414 HB3 -0.01 0.05 0.07 -0.04 3.20 3.26 2dsjB1 HIS 414 HD2 -0.01 -0.02 -0.15 -0.04 6.97 6.74 2dsjB1 HIS 414 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 2dsjB1 PRO 415 HA -0.02 -0.05 0.45 -0.51 4.44 4.32 2dsjB1 PRO 415 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.22 2dsjB1 PRO 415 HB3 -0.02 0.02 0.00 -0.04 2.02 1.97 2dsjB1 PRO 415 HG2 -0.02 0.17 -0.21 -0.04 2.03 1.92 2dsjB1 PRO 415 HG3 -0.03 -0.02 -0.17 -0.04 2.03 1.77 2dsjB1 PRO 415 HD2 0.00 0.14 0.03 -0.04 3.68 3.81 2dsjB1 PRO 415 HD3 -0.05 0.05 -0.36 -0.04 3.65 3.25 2dsjB1 ALA 416 H -0.03 0.00 0.19 -0.55 8.40 8.01 2dsjB1 ALA 416 HA -0.00 0.14 0.55 -0.75 4.34 4.27 2dsjB1 ALA 416 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 2dsjB1 PRO 417 HA -0.00 0.03 0.39 -0.51 4.44 4.35 2dsjB1 PRO 417 HB2 0.01 0.11 -0.08 -0.04 2.28 2.28 2dsjB1 PRO 417 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2dsjB1 PRO 417 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2dsjB1 PRO 417 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2dsjB1 PRO 417 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 2dsjB1 PRO 417 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 2dsjB1 LEU 418 H -0.01 0.12 0.14 -0.55 8.37 8.08 2dsjB1 LEU 418 HA -0.01 0.09 0.49 -0.75 4.35 4.16 2dsjB1 LEU 418 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 2dsjB1 LEU 418 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 2dsjB1 LEU 418 HG -0.02 0.04 0.05 -0.04 1.64 1.68 2dsjB1 LEU 418 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 2dsjB1 LEU 418 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2dsjB1 VAL 419 H 0.00 0.13 -0.17 -0.55 8.24 7.66 2dsjB1 VAL 419 HA 0.01 0.15 0.94 -0.75 4.13 4.48 2dsjB1 VAL 419 HB 0.01 -0.00 0.05 -0.04 2.12 2.13 2dsjB1 VAL 419 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 2dsjB1 VAL 419 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 2dsjB1 LEU 420 H 0.03 0.51 0.27 -0.55 8.37 8.63 2dsjB1 LEU 420 HA 0.04 0.08 0.48 -0.75 4.35 4.20 2dsjB1 LEU 420 HB2 0.07 0.04 0.03 -0.04 1.64 1.74 2dsjB1 LEU 420 HB3 0.09 -0.03 -0.03 -0.04 1.64 1.63 2dsjB1 LEU 420 HG 0.06 -0.04 -0.18 -0.04 1.64 1.43 2dsjB1 LEU 420 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.92 2dsjB1 LEU 420 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 2dsjB1 GLU 421 H 0.03 0.35 0.20 -0.55 8.60 8.63 2dsjB1 GLU 421 HA 0.02 0.13 0.46 -0.75 4.29 4.14 2dsjB1 GLU 421 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 2dsjB1 GLU 421 HB3 0.02 0.16 -0.11 -0.04 1.99 2.02 2dsjB1 GLU 421 HG2 0.03 -0.11 -0.17 -0.04 2.34 2.05 2dsjB1 GLU 421 HG3 0.01 -0.01 -0.35 -0.04 2.34 1.95 2dsjB1 ALA 422 H 0.01 0.24 0.21 -0.55 8.40 8.31 2dsjB1 ALA 422 HA 0.01 0.27 1.11 -0.75 4.34 4.97 2dsjB1 ALA 422 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 2dsjB1 ILE 423 H 0.01 0.85 0.27 -0.55 8.25 8.83 2dsjB1 ILE 423 HA 0.00 0.19 0.45 -0.75 4.18 4.07 2dsjB1 ILE 423 HB 0.00 -0.05 -0.04 -0.04 1.89 1.76 2dsjB1 ILE 423 HG12 -0.00 0.12 -0.01 -0.04 1.49 1.55 2dsjB1 ILE 423 HG13 0.00 -0.11 -0.82 -0.04 1.21 0.25 2dsjB1 ILE 423 HG23 -0.00 0.02 -0.02 -0.04 0.93 0.89 2dsjB1 ILE 423 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76