============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 11 0.900 124.649 52.099 37.527 -99.200 -91.000 PHE 18 1.000 102.787 50.437 43.396 -99.200 -91.000 TRP 21 1.040 99.385 47.661 32.020 -99.200 -91.000 TRP6 21 1.020 98.908 45.372 31.661 -99.200 -91.000 TYR 33 0.840 103.326 61.027 49.624 -99.200 -91.000 TYR 40 0.840 106.215 48.375 47.184 -99.200 -91.000 PHE 43 1.000 107.818 53.856 42.995 -99.200 -91.000 TYR 49 0.840 103.178 50.009 31.942 -99.200 -91.000 PHE 74 1.000 116.638 50.521 38.919 -99.200 -91.000 TRP 80 1.040 103.923 51.650 22.129 -99.200 -91.000 TRP6 80 1.020 103.434 49.585 23.170 -99.200 -91.000 TYR 83 0.840 107.346 56.430 20.529 -99.200 -91.000 HIS 84 0.900 111.182 48.907 18.884 -99.200 -91.000 TYR 104 0.840 119.588 59.344 37.016 -99.200 -91.000 PHE 108 1.000 113.710 54.091 27.505 -99.200 -91.000 PHE 112 1.000 105.136 43.713 24.086 -99.200 -91.000 PHE 116 1.000 102.781 48.324 17.162 -99.200 -91.000 PHE 118 1.000 108.005 59.132 15.071 -99.200 -91.000 TYR 125 0.840 103.701 59.631 24.880 -99.200 -91.000 PHE 129 1.000 97.716 47.087 20.691 -99.200 -91.000 TYR 130 0.840 97.181 56.495 14.652 -99.200 -91.000 PHE 137 1.000 97.718 46.049 15.218 -99.200 -91.000 TYR 139 0.840 103.505 45.277 12.299 -99.200 -91.000 TRP 148 1.040 121.703 46.806 22.983 -99.200 -91.000 TRP6 148 1.020 120.303 46.581 24.884 -99.200 -91.000 PHE 168 1.000 114.352 41.694 22.772 -99.200 -91.000 HIS 191 0.900 109.002 33.171 36.000 -99.200 -91.000 HIS 192 0.900 101.728 33.393 34.586 -99.200 -91.000 TYR 194 0.840 97.676 28.979 36.095 -99.200 -91.000 PHE 203 1.000 120.903 32.419 26.901 -99.200 -91.000 TYR 214 0.840 105.181 40.830 31.457 -99.200 -91.000 PHE 217 1.000 100.281 38.714 42.984 -99.200 -91.000 PHE 222 1.000 97.451 40.019 31.638 -99.200 -91.000 PHE 237 1.000 95.965 36.128 44.074 -99.200 -91.000 HIS 239 0.900 96.426 25.294 41.305 -99.200 -91.000 TYR 249 0.840 106.447 26.558 53.780 -99.200 -91.000 TRP 260 1.040 107.495 29.369 41.827 -99.200 -91.000 TRP6 260 1.020 107.061 30.393 39.732 -99.200 -91.000 PHE 284 1.000 108.067 38.705 48.213 -99.200 -91.000 PHE 287 1.000 106.995 31.914 52.308 -99.200 -91.000 PHE 294 1.000 111.317 26.710 44.539 -99.200 -91.000 PHE 306 1.000 96.997 34.410 31.878 -99.200 -91.000 TRP 310 1.040 98.689 34.308 17.217 -99.200 -91.000 TRP6 310 1.020 99.980 34.061 15.238 -99.200 -91.000 TRP 312 1.040 98.995 42.863 21.203 -99.200 -91.000 TRP6 312 1.020 101.093 43.932 21.298 -99.200 -91.000 PHE 318 1.000 106.177 36.130 23.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r38B1 SER 4 HA -0.05 -0.07 0.16 -0.75 4.49 3.78 1r38B1 SER 4 HB2 -0.05 -0.04 0.05 -0.04 3.95 3.86 1r38B1 SER 4 HB3 -0.07 0.02 0.00 -0.04 3.93 3.84 1r38B1 ILE 5 H -0.07 0.20 0.08 -0.55 8.25 7.91 1r38B1 ILE 5 HA -0.13 0.12 0.76 -0.75 4.18 4.18 1r38B1 ILE 5 HB -0.09 -0.01 0.22 -0.04 1.89 1.97 1r38B1 ILE 5 HG12 -0.19 0.06 0.07 -0.04 1.49 1.39 1r38B1 ILE 5 HG13 -0.15 -0.01 0.03 -0.04 1.21 1.05 1r38B1 ILE 5 HG23 -0.09 0.04 0.03 -0.04 0.93 0.86 1r38B1 ILE 5 HD13 -0.25 0.02 0.02 -0.04 0.88 0.64 1r38B1 PRO 6 HA -0.04 0.02 0.39 -0.51 4.44 4.30 1r38B1 PRO 6 HB2 -0.05 -0.01 -0.02 -0.04 2.28 2.16 1r38B1 PRO 6 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 1r38B1 PRO 6 HG2 -0.07 0.00 0.08 -0.04 2.03 2.00 1r38B1 PRO 6 HG3 -0.07 0.07 0.07 -0.04 2.03 2.06 1r38B1 PRO 6 HD2 -0.10 -0.01 0.20 -0.04 3.68 3.73 1r38B1 PRO 6 HD3 -0.12 0.39 0.39 -0.04 3.65 4.27 1r38B1 ASP 7 H -0.03 0.11 0.18 -0.55 8.40 8.11 1r38B1 ASP 7 HA -0.04 0.11 0.77 -0.75 4.63 4.72 1r38B1 ASP 7 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 1r38B1 ASP 7 HB3 0.00 -0.03 -0.16 -0.04 2.70 2.47 1r38B1 ILE 8 H -0.04 0.69 0.22 -0.55 8.25 8.57 1r38B1 ILE 8 HA -0.02 0.15 0.84 -0.75 4.18 4.40 1r38B1 ILE 8 HB -0.05 0.02 0.07 -0.04 1.89 1.89 1r38B1 ILE 8 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.37 1r38B1 ILE 8 HG13 -0.04 -0.05 -0.31 -0.04 1.21 0.76 1r38B1 ILE 8 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.69 1r38B1 ILE 8 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 1r38B1 LYS 9 H -0.01 0.18 0.07 -0.55 8.42 8.10 1r38B1 LYS 9 HA 0.03 0.10 0.60 -0.75 4.32 4.30 1r38B1 LYS 9 HB2 -0.00 -0.04 0.01 -0.04 1.87 1.79 1r38B1 LYS 9 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.86 1r38B1 LYS 9 HG2 -0.00 0.15 -0.22 -0.04 1.46 1.35 1r38B1 LYS 9 HG3 0.00 0.04 -0.14 -0.04 1.46 1.33 1r38B1 LYS 9 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1r38B1 LYS 9 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1r38B1 LYS 9 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.86 1r38B1 LYS 9 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 1r38B1 LEU 10 H 0.07 0.70 0.25 -0.55 8.37 8.84 1r38B1 LEU 10 HA 0.03 0.14 0.54 -0.75 4.35 4.30 1r38B1 LEU 10 HB2 0.13 -0.06 0.06 -0.04 1.64 1.72 1r38B1 LEU 10 HB3 0.09 -0.11 0.13 -0.04 1.64 1.71 1r38B1 LEU 10 HG 0.11 0.12 -0.05 -0.04 1.64 1.78 1r38B1 LEU 10 HD13 0.24 -0.03 -0.15 -0.04 0.93 0.94 1r38B1 LEU 10 HD23 0.03 0.03 -0.11 -0.04 0.89 0.79 1r38B1 SER 11 H 0.03 0.24 0.26 -0.55 8.46 8.45 1r38B1 SER 11 HA 0.00 0.11 0.39 -0.75 4.49 4.24 1r38B1 SER 11 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1r38B1 SER 11 HB3 0.00 0.27 0.22 -0.04 3.93 4.38 1r38B1 SER 12 H 0.07 -0.00 -0.31 -0.55 8.46 7.67 1r38B1 SER 12 HA 0.02 0.15 0.60 -0.75 4.49 4.50 1r38B1 SER 12 HB2 0.14 0.13 0.17 -0.04 3.95 4.34 1r38B1 SER 12 HB3 0.12 -0.05 0.15 -0.04 3.93 4.12 1r38B1 GLY 13 H -0.02 0.60 -0.43 -0.55 8.43 8.03 1r38B1 GLY 13 HA2 -0.07 0.03 0.26 -0.51 4.01 3.72 1r38B1 GLY 13 HA3 -0.18 0.14 0.69 -0.51 4.01 4.15 1r38B1 HIS 14 H -0.04 -0.01 -0.37 -0.55 8.41 7.44 1r38B1 HIS 14 HA 0.05 0.14 0.65 -0.75 4.63 4.72 1r38B1 HIS 14 HB2 0.13 -0.08 -0.08 -0.04 3.26 3.20 1r38B1 HIS 14 HB3 0.12 0.07 0.01 -0.04 3.20 3.36 1r38B1 HIS 14 HD2 0.03 -0.05 -0.17 -0.04 6.97 6.74 1r38B1 HIS 14 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 1r38B1 LEU 15 H 0.20 0.15 0.15 -0.55 8.37 8.32 1r38B1 LEU 15 HA 0.08 0.21 0.74 -0.75 4.35 4.63 1r38B1 LEU 15 HB2 0.11 0.00 0.07 -0.04 1.64 1.79 1r38B1 LEU 15 HB3 0.05 -0.02 -0.10 -0.04 1.64 1.53 1r38B1 LEU 15 HG 0.07 0.00 0.00 -0.04 1.64 1.67 1r38B1 LEU 15 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 1r38B1 LEU 15 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 1r38B1 MET 16 H -0.00 0.81 0.33 -0.55 8.47 9.06 1r38B1 MET 16 HA -0.39 0.20 0.87 -0.75 4.52 4.44 1r38B1 MET 16 HB2 -0.17 -0.04 -0.16 -0.04 2.15 1.74 1r38B1 MET 16 HB3 -0.14 0.00 0.03 -0.04 2.03 1.88 1r38B1 MET 16 HG2 -0.45 0.24 -0.34 -0.04 2.63 2.04 1r38B1 MET 16 HG3 -1.53 -0.06 -0.10 -0.04 2.56 0.83 1r38B1 MET 16 HE3 -0.08 0.02 -0.21 -0.04 2.10 1.80 1r38B1 PRO 17 HA -0.07 0.13 0.50 -0.51 4.44 4.50 1r38B1 PRO 17 HB2 -0.10 -0.03 0.08 -0.04 2.28 2.19 1r38B1 PRO 17 HB3 -0.06 0.13 0.13 -0.04 2.02 2.18 1r38B1 PRO 17 HG2 0.02 -0.00 -0.01 -0.04 2.03 1.99 1r38B1 PRO 17 HG3 0.00 0.10 -0.00 -0.04 2.03 2.09 1r38B1 PRO 17 HD2 -0.46 0.01 0.13 -0.04 3.68 3.31 1r38B1 PRO 17 HD3 -0.08 0.24 0.09 -0.04 3.65 3.86 1r38B1 SER 18 H -0.06 0.73 0.32 -0.55 8.46 8.90 1r38B1 SER 18 HA -0.04 0.02 0.42 -0.75 4.49 4.13 1r38B1 SER 18 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 1r38B1 SER 18 HB3 -0.04 0.00 -0.06 -0.04 3.93 3.80 1r38B1 ILE 19 H -0.04 0.15 -0.30 -0.55 8.25 7.51 1r38B1 ILE 19 HA 0.09 0.20 1.01 -0.75 4.18 4.73 1r38B1 ILE 19 HB -0.09 -0.01 0.14 -0.04 1.89 1.89 1r38B1 ILE 19 HG12 0.23 0.02 0.00 -0.04 1.49 1.70 1r38B1 ILE 19 HG13 -0.01 -0.09 -0.34 -0.04 1.21 0.74 1r38B1 ILE 19 HG23 0.10 -0.02 0.01 -0.04 0.93 0.99 1r38B1 ILE 19 HD13 -0.31 -0.01 0.03 -0.04 0.88 0.55 1r38B1 GLY 20 H 0.13 0.53 0.34 -0.55 8.43 8.88 1r38B1 GLY 20 HA2 0.12 0.09 0.89 -0.51 4.01 4.61 1r38B1 GLY 20 HA3 0.06 -0.05 0.25 -0.51 4.01 3.76 1r38B1 PHE 21 H -0.02 0.63 0.25 -0.55 8.34 8.64 1r38B1 PHE 21 HA -0.07 0.31 0.92 -0.75 4.62 5.04 1r38B1 PHE 21 HB2 -0.64 0.03 -0.01 -0.04 3.15 2.49 1r38B1 PHE 21 HB3 -0.33 -0.04 0.15 -0.04 3.06 2.79 1r38B1 PHE 21 HD2 -0.12 0.01 -0.08 -0.04 7.28 7.04 1r38B1 PHE 21 HE2 -0.01 -0.09 -0.09 -0.04 7.38 7.15 1r38B1 PHE 21 HZ -0.01 0.14 -0.00 -0.04 7.32 7.41 1r38B1 GLY 22 H -0.29 0.58 -0.17 -0.55 8.43 8.00 1r38B1 GLY 22 HA2 0.00 0.02 0.57 -0.51 4.01 4.09 1r38B1 GLY 22 HA3 -0.11 0.05 0.24 -0.51 4.01 3.68 1r38B1 CYS 23 H 0.11 0.47 0.27 -0.55 8.50 8.80 1r38B1 CYS 23 HA -0.08 0.23 0.79 -0.75 4.58 4.76 1r38B1 CYS 23 HB2 0.31 0.01 0.06 -0.04 2.97 3.31 1r38B1 CYS 23 HB3 0.20 -0.10 0.08 -0.04 2.97 3.11 1r38B1 TRP 24 H -0.05 0.08 -0.12 -0.55 7.97 7.34 1r38B1 TRP 24 HA -0.88 0.02 0.52 -0.75 4.62 3.52 1r38B1 TRP 24 HB2 -1.19 -0.01 0.02 -0.04 3.23 2.01 1r38B1 TRP 24 HB3 -0.43 -0.00 0.04 -0.04 3.23 2.80 1r38B1 TRP 24 HD1 -0.55 -0.05 0.05 -0.04 7.22 6.63 1r38B1 TRP 24 HE1 -0.10 0.04 -0.07 -0.04 10.20 10.03 1r38B1 TRP 24 HE3 -0.24 -0.04 -0.08 -0.04 7.59 7.18 1r38B1 TRP 24 HZ2 0.03 0.03 -0.08 -0.04 7.44 7.38 1r38B1 TRP 24 HZ3 -0.56 -0.06 -0.13 -0.04 7.13 6.34 1r38B1 TRP 24 HH2 -0.09 -0.00 -0.11 -0.04 7.19 6.95 1r38B1 LYS 25 H -0.10 0.16 0.19 -0.55 8.42 8.11 1r38B1 LYS 25 HA -0.26 0.05 0.26 -0.75 4.32 3.61 1r38B1 LYS 25 HB2 -0.56 0.26 0.11 -0.04 1.87 1.64 1r38B1 LYS 25 HB3 -0.41 -0.03 0.17 -0.04 1.79 1.47 1r38B1 LYS 25 HG2 -0.88 0.01 -0.05 -0.04 1.46 0.51 1r38B1 LYS 25 HG3 -2.35 -0.08 -0.33 -0.04 1.46 -1.34 1r38B1 LYS 25 HD2 -0.62 0.01 -0.02 -0.04 1.69 1.01 1r38B1 LYS 25 HD3 -0.57 0.00 -0.05 -0.04 1.68 1.02 1r38B1 LYS 25 HE2 -0.75 0.11 0.02 -0.04 2.99 2.33 1r38B1 LYS 25 HE3 -1.39 -0.05 -0.08 -0.04 2.99 1.43 1r38B1 LEU 26 H -0.05 0.31 -0.18 -0.55 8.37 7.91 1r38B1 LEU 26 HA -0.03 0.10 0.62 -0.75 4.35 4.28 1r38B1 LEU 26 HB2 0.05 -0.02 0.06 -0.04 1.64 1.70 1r38B1 LEU 26 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 1r38B1 LEU 26 HG -0.02 -0.02 -0.21 -0.04 1.64 1.35 1r38B1 LEU 26 HD13 0.22 0.01 -0.05 -0.04 0.93 1.07 1r38B1 LEU 26 HD23 0.02 0.02 -0.15 -0.04 0.89 0.75 1r38B1 ALA 27 H -0.03 0.17 0.03 -0.55 8.40 8.03 1r38B1 ALA 27 HA -0.03 0.12 0.39 -0.75 4.34 4.07 1r38B1 ALA 27 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1r38B1 ASN 28 H -0.01 0.24 0.21 -0.55 8.53 8.43 1r38B1 ASN 28 HA 0.02 0.05 0.42 -0.75 4.76 4.49 1r38B1 ASN 28 HB2 -0.00 -0.00 0.12 -0.04 2.88 2.96 1r38B1 ASN 28 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 1r38B1 ASN 28 HD21 0.02 0.44 0.28 -0.04 7.03 7.73 1r38B1 ASN 28 HD22 0.02 -0.08 0.15 -0.04 7.74 7.78 1r38B1 ALA 29 H -0.00 -0.04 -0.60 -0.55 8.40 7.21 1r38B1 ALA 29 HA -0.00 0.14 0.45 -0.75 4.34 4.17 1r38B1 ALA 29 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1r38B1 THR 30 H 0.01 0.17 -0.07 -0.55 8.28 7.84 1r38B1 THR 30 HA 0.01 0.23 0.93 -0.75 4.39 4.82 1r38B1 THR 30 HB 0.03 0.00 0.15 -0.04 4.32 4.45 1r38B1 THR 30 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 1r38B1 ALA 31 H 0.03 0.36 -0.18 -0.55 8.40 8.06 1r38B1 ALA 31 HA 0.08 0.04 0.26 -0.75 4.34 3.97 1r38B1 ALA 31 HB3 0.05 0.03 -0.13 -0.04 1.41 1.32 1r38B1 GLY 32 H 0.02 0.18 -0.15 -0.55 8.43 7.93 1r38B1 GLY 32 HA2 0.01 0.18 0.32 -0.51 4.01 4.01 1r38B1 GLY 32 HA3 0.00 0.09 0.27 -0.51 4.01 3.86 1r38B1 GLU 33 H 0.02 0.10 -0.26 -0.55 8.60 7.92 1r38B1 GLU 33 HA 0.05 0.07 0.38 -0.75 4.29 4.04 1r38B1 GLU 33 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1r38B1 GLU 33 HB3 0.03 0.06 0.11 -0.04 1.99 2.14 1r38B1 GLU 33 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 1r38B1 GLU 33 HG3 0.06 0.01 -0.22 -0.04 2.34 2.15 1r38B1 GLN 34 H 0.06 0.55 -0.20 -0.55 8.47 8.33 1r38B1 GLN 34 HA 0.02 -0.00 0.38 -0.75 4.36 4.01 1r38B1 GLN 34 HB2 0.07 -0.02 0.09 -0.04 2.15 2.25 1r38B1 GLN 34 HB3 0.13 0.06 0.10 -0.04 2.02 2.27 1r38B1 GLN 34 HG2 0.27 -0.00 -0.01 -0.04 2.40 2.61 1r38B1 GLN 34 HG3 0.09 -0.00 -0.16 -0.04 2.39 2.27 1r38B1 GLN 34 HE21 0.07 -0.17 -0.62 -0.04 6.97 6.22 1r38B1 GLN 34 HE22 0.23 0.58 -0.04 -0.04 7.69 8.42 1r38B1 VAL 35 H 0.05 0.57 -0.12 -0.55 8.24 8.20 1r38B1 VAL 35 HA -0.02 0.02 0.40 -0.75 4.13 3.77 1r38B1 VAL 35 HB -0.04 0.08 0.20 -0.04 2.12 2.32 1r38B1 VAL 35 HG13 -0.59 0.03 -0.14 -0.04 0.97 0.22 1r38B1 VAL 35 HG23 0.12 -0.01 -0.03 -0.04 0.95 0.99 1r38B1 TYR 36 H 0.10 0.60 -0.07 -0.55 8.29 8.37 1r38B1 TYR 36 HA -0.06 0.08 0.37 -0.75 4.56 4.20 1r38B1 TYR 36 HB2 -0.04 -0.02 0.15 -0.04 3.06 3.11 1r38B1 TYR 36 HB3 -0.03 0.16 0.23 -0.04 2.98 3.30 1r38B1 TYR 36 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 1r38B1 TYR 36 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.71 1r38B1 GLN 37 H 0.04 0.59 -0.09 -0.55 8.47 8.47 1r38B1 GLN 37 HA -0.20 0.02 0.41 -0.75 4.36 3.84 1r38B1 GLN 37 HB2 -0.05 0.11 0.12 -0.04 2.15 2.29 1r38B1 GLN 37 HB3 -0.05 -0.06 -0.02 -0.04 2.02 1.85 1r38B1 GLN 37 HG2 0.10 0.21 0.03 -0.04 2.40 2.70 1r38B1 GLN 37 HG3 0.03 -0.09 -0.02 -0.04 2.39 2.27 1r38B1 GLN 37 HE21 0.15 0.00 -0.02 -0.04 6.97 7.06 1r38B1 GLN 37 HE22 0.24 -0.00 -0.02 -0.04 7.69 7.86 1r38B1 ALA 38 H -0.19 0.54 -0.24 -0.55 8.40 7.96 1r38B1 ALA 38 HA -0.19 -0.03 0.41 -0.75 4.34 3.78 1r38B1 ALA 38 HB3 -0.72 0.03 0.06 -0.04 1.41 0.73 1r38B1 ILE 39 H 0.00 0.48 -0.27 -0.55 8.25 7.91 1r38B1 ILE 39 HA 0.21 0.33 0.42 -0.75 4.18 4.38 1r38B1 ILE 39 HB -0.07 0.15 0.16 -0.04 1.89 2.08 1r38B1 ILE 39 HG12 0.38 0.10 -0.05 -0.04 1.49 1.88 1r38B1 ILE 39 HG13 0.15 0.10 -0.04 -0.04 1.21 1.38 1r38B1 ILE 39 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.77 1r38B1 ILE 39 HD13 -0.06 -0.04 -0.15 -0.04 0.88 0.59 1r38B1 LYS 40 H -0.18 0.33 -0.22 -0.55 8.42 7.79 1r38B1 LYS 40 HA -0.10 0.06 0.43 -0.75 4.32 3.96 1r38B1 LYS 40 HB2 -0.19 0.08 0.18 -0.04 1.87 1.91 1r38B1 LYS 40 HB3 -0.11 -0.07 0.02 -0.04 1.79 1.60 1r38B1 LYS 40 HG2 -0.24 -0.00 0.02 -0.04 1.46 1.20 1r38B1 LYS 40 HG3 -0.68 0.12 0.01 -0.04 1.46 0.87 1r38B1 LYS 40 HD2 -0.36 -0.03 -0.04 -0.04 1.69 1.21 1r38B1 LYS 40 HD3 -0.26 -0.05 -0.03 -0.04 1.68 1.30 1r38B1 LYS 40 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1r38B1 LYS 40 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.91 1r38B1 ALA 41 H 0.00 0.36 -0.34 -0.55 8.40 7.87 1r38B1 ALA 41 HA 0.02 0.04 0.51 -0.75 4.34 4.15 1r38B1 ALA 41 HB3 0.12 -0.04 0.05 -0.04 1.41 1.50 1r38B1 GLY 42 H 0.04 0.38 -0.75 -0.55 8.43 7.56 1r38B1 GLY 42 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 1r38B1 GLY 42 HA3 -0.05 0.10 0.73 -0.51 4.01 4.28 1r38B1 TYR 43 H 0.29 0.50 -0.06 -0.55 8.29 8.46 1r38B1 TYR 43 HA -0.06 0.06 0.48 -0.75 4.56 4.29 1r38B1 TYR 43 HB2 -0.09 -0.02 -0.21 -0.04 3.06 2.70 1r38B1 TYR 43 HB3 -0.35 -0.05 -0.07 -0.04 2.98 2.47 1r38B1 TYR 43 HD2 -0.04 0.00 -0.24 -0.04 7.15 6.84 1r38B1 TYR 43 HE2 0.11 0.06 -0.21 -0.04 6.85 6.77 1r38B1 ARG 44 H -0.01 -0.01 0.31 -0.55 8.46 8.20 1r38B1 ARG 44 HA 0.21 0.18 0.88 -0.75 4.34 4.85 1r38B1 ARG 44 HB2 0.05 -0.04 0.13 -0.04 1.90 2.00 1r38B1 ARG 44 HB3 0.12 0.17 0.22 -0.04 1.80 2.26 1r38B1 ARG 44 HG2 0.05 0.16 -0.44 -0.04 1.67 1.39 1r38B1 ARG 44 HG3 0.05 -0.03 0.00 -0.04 1.67 1.65 1r38B1 ARG 44 HD2 0.11 0.12 0.02 -0.04 3.22 3.42 1r38B1 ARG 44 HD3 0.15 0.05 0.03 -0.04 3.22 3.41 1r38B1 LEU 45 H -0.08 0.04 0.31 -0.55 8.37 8.10 1r38B1 LEU 45 HA 0.21 0.33 1.10 -0.75 4.35 5.24 1r38B1 LEU 45 HB2 -0.08 0.06 0.09 -0.04 1.64 1.67 1r38B1 LEU 45 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.68 1r38B1 LEU 45 HG 0.21 0.05 -0.06 -0.04 1.64 1.80 1r38B1 LEU 45 HD13 -0.50 0.04 -0.14 -0.04 0.93 0.30 1r38B1 LEU 45 HD23 0.05 -0.04 -0.44 -0.04 0.89 0.43 1r38B1 PHE 46 H 0.33 0.66 0.34 -0.55 8.34 9.11 1r38B1 PHE 46 HA 0.24 0.19 0.96 -0.75 4.62 5.26 1r38B1 PHE 46 HB2 0.17 0.00 0.10 -0.04 3.15 3.38 1r38B1 PHE 46 HB3 0.19 -0.07 -0.04 -0.04 3.06 3.10 1r38B1 PHE 46 HD2 0.26 0.02 -0.19 -0.04 7.28 7.33 1r38B1 PHE 46 HE2 0.00 0.04 -0.18 -0.04 7.38 7.21 1r38B1 PHE 46 HZ 0.01 0.06 -0.26 -0.04 7.32 7.09 1r38B1 ASP 47 H 0.19 0.64 0.11 -0.55 8.40 8.80 1r38B1 ASP 47 HA 0.22 0.14 0.86 -0.75 4.63 5.09 1r38B1 ASP 47 HB2 0.14 0.05 -0.12 -0.04 2.71 2.74 1r38B1 ASP 47 HB3 0.15 -0.10 0.10 -0.04 2.70 2.81 1r38B1 GLY 48 H 0.19 0.69 0.22 -0.55 8.43 8.98 1r38B1 GLY 48 HA2 0.37 0.09 0.85 -0.51 4.01 4.81 1r38B1 GLY 48 HA3 0.18 0.03 0.27 -0.51 4.01 3.98 1r38B1 ALA 49 H -0.12 0.24 0.14 -0.55 8.40 8.11 1r38B1 ALA 49 HA -0.12 -0.09 0.66 -0.75 4.34 4.02 1r38B1 ALA 49 HB3 -1.13 0.06 -0.13 -0.04 1.41 0.17 1r38B1 GLU 50 H 0.06 0.44 0.29 -0.55 8.60 8.85 1r38B1 GLU 50 HA 0.11 0.08 0.49 -0.75 4.29 4.21 1r38B1 GLU 50 HB2 0.29 -0.03 0.28 -0.04 2.09 2.58 1r38B1 GLU 50 HB3 0.30 0.04 0.13 -0.04 1.99 2.42 1r38B1 GLU 50 HG2 0.30 0.05 0.09 -0.04 2.34 2.75 1r38B1 GLU 50 HG3 0.27 -0.05 0.16 -0.04 2.34 2.68 1r38B1 ASP 51 H -0.21 0.10 -0.15 -0.55 8.40 7.58 1r38B1 ASP 51 HA -0.54 0.14 0.50 -0.75 4.63 3.97 1r38B1 ASP 51 HB2 -1.23 0.05 0.10 -0.04 2.71 1.59 1r38B1 ASP 51 HB3 -1.55 -0.06 0.09 -0.04 2.70 1.14 1r38B1 TYR 52 H -0.23 0.32 -0.40 -0.55 8.29 7.43 1r38B1 TYR 52 HA 0.07 0.09 0.41 -0.75 4.56 4.37 1r38B1 TYR 52 HB2 0.06 -0.02 0.07 -0.04 3.06 3.14 1r38B1 TYR 52 HB3 0.14 0.05 0.12 -0.04 2.98 3.25 1r38B1 TYR 52 HD2 -0.00 0.04 -0.22 -0.04 7.15 6.93 1r38B1 TYR 52 HE2 -0.27 0.11 -0.20 -0.04 6.85 6.45 1r38B1 GLY 53 H -0.04 0.29 -0.45 -0.55 8.43 7.68 1r38B1 GLY 53 HA2 -0.05 0.07 0.35 -0.51 4.01 3.87 1r38B1 GLY 53 HA3 -0.03 0.12 0.41 -0.51 4.01 4.00 1r38B1 ASN 54 H 0.11 0.04 -0.27 -0.55 8.53 7.87 1r38B1 ASN 54 HA 0.06 0.22 0.95 -0.75 4.76 5.23 1r38B1 ASN 54 HB2 0.07 -0.11 0.16 -0.04 2.88 2.96 1r38B1 ASN 54 HB3 0.06 0.15 -0.12 -0.04 2.79 2.85 1r38B1 ASN 54 HD21 0.13 0.33 0.13 -0.04 7.03 7.58 1r38B1 ASN 54 HD22 0.07 0.27 0.07 -0.04 7.74 8.12 1r38B1 GLU 55 H 0.09 0.17 -0.00 -0.55 8.60 8.31 1r38B1 GLU 55 HA 0.08 0.08 0.38 -0.75 4.29 4.07 1r38B1 GLU 55 HB2 0.09 0.05 0.01 -0.04 2.09 2.20 1r38B1 GLU 55 HB3 0.06 0.13 -0.04 -0.04 1.99 2.11 1r38B1 GLU 55 HG2 0.09 -0.07 -0.04 -0.04 2.34 2.28 1r38B1 GLU 55 HG3 0.09 0.01 -0.01 -0.04 2.34 2.39 1r38B1 LYS 56 H 0.06 0.06 -0.26 -0.55 8.42 7.72 1r38B1 LYS 56 HA 0.01 0.47 0.45 -0.75 4.32 4.50 1r38B1 LYS 56 HB2 0.03 -0.09 0.07 -0.04 1.87 1.84 1r38B1 LYS 56 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 1r38B1 LYS 56 HG2 0.01 0.12 0.06 -0.04 1.46 1.61 1r38B1 LYS 56 HG3 0.04 -0.12 0.03 -0.04 1.46 1.37 1r38B1 LYS 56 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1r38B1 LYS 56 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 1r38B1 LYS 56 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1r38B1 LYS 56 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 1r38B1 GLU 57 H 0.03 0.08 -0.23 -0.55 8.60 7.93 1r38B1 GLU 57 HA 0.00 0.09 0.38 -0.75 4.29 4.01 1r38B1 GLU 57 HB2 0.04 0.14 0.11 -0.04 2.09 2.33 1r38B1 GLU 57 HB3 0.02 -0.21 0.01 -0.04 1.99 1.78 1r38B1 GLU 57 HG2 0.02 0.10 0.16 -0.04 2.34 2.58 1r38B1 GLU 57 HG3 0.01 0.05 0.07 -0.04 2.34 2.42 1r38B1 VAL 58 H 0.04 0.44 -0.13 -0.55 8.24 8.04 1r38B1 VAL 58 HA -0.01 0.01 0.36 -0.75 4.13 3.73 1r38B1 VAL 58 HB 0.05 0.05 0.10 -0.04 2.12 2.28 1r38B1 VAL 58 HG13 0.00 0.02 -0.17 -0.04 0.97 0.77 1r38B1 VAL 58 HG23 0.13 0.02 -0.06 -0.04 0.95 0.99 1r38B1 GLY 59 H -0.00 0.59 -0.25 -0.55 8.43 8.22 1r38B1 GLY 59 HA2 -0.04 0.02 0.42 -0.51 4.01 3.90 1r38B1 GLY 59 HA3 -0.02 0.25 0.36 -0.51 4.01 4.09 1r38B1 ASP 60 H -0.02 0.31 -0.23 -0.55 8.40 7.92 1r38B1 ASP 60 HA -0.03 0.05 0.46 -0.75 4.63 4.36 1r38B1 ASP 60 HB2 -0.02 0.03 0.21 -0.04 2.71 2.90 1r38B1 ASP 60 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.56 1r38B1 GLY 61 H -0.04 0.54 -0.03 -0.55 8.43 8.35 1r38B1 GLY 61 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1r38B1 GLY 61 HA3 -0.04 0.02 0.34 -0.51 4.01 3.83 1r38B1 VAL 62 H -0.11 0.58 -0.08 -0.55 8.24 8.08 1r38B1 VAL 62 HA -0.07 0.03 0.34 -0.75 4.13 3.67 1r38B1 VAL 62 HB -0.08 0.12 0.12 -0.04 2.12 2.25 1r38B1 VAL 62 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 1r38B1 VAL 62 HG23 -0.24 0.01 -0.05 -0.04 0.95 0.63 1r38B1 LYS 63 H -0.04 0.71 -0.10 -0.55 8.42 8.44 1r38B1 LYS 63 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 1r38B1 LYS 63 HB2 -0.03 0.12 0.17 -0.04 1.87 2.08 1r38B1 LYS 63 HB3 -0.03 0.08 0.20 -0.04 1.79 2.00 1r38B1 LYS 63 HG2 -0.02 -0.05 -0.21 -0.04 1.46 1.14 1r38B1 LYS 63 HG3 -0.02 -0.06 0.07 -0.04 1.46 1.41 1r38B1 LYS 63 HD2 -0.03 0.09 0.03 -0.04 1.69 1.74 1r38B1 LYS 63 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1r38B1 LYS 63 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1r38B1 LYS 63 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1r38B1 ARG 64 H -0.02 0.64 -0.18 -0.55 8.46 8.36 1r38B1 ARG 64 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 1r38B1 ARG 64 HB2 -0.12 -0.00 0.11 -0.04 1.90 1.85 1r38B1 ARG 64 HB3 -0.05 0.15 0.17 -0.04 1.80 2.03 1r38B1 ARG 64 HG2 -0.29 0.01 -0.23 -0.04 1.67 1.12 1r38B1 ARG 64 HG3 -0.21 -0.05 0.03 -0.04 1.67 1.40 1r38B1 ARG 64 HD2 -0.37 -0.05 -0.03 -0.04 3.22 2.73 1r38B1 ARG 64 HD3 -0.85 0.01 -0.03 -0.04 3.22 2.31 1r38B1 ALA 65 H 0.11 0.55 -0.18 -0.55 8.40 8.33 1r38B1 ALA 65 HA 0.24 -0.01 0.42 -0.75 4.34 4.22 1r38B1 ALA 65 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 1r38B1 ILE 66 H 0.04 0.48 -0.17 -0.55 8.25 8.05 1r38B1 ILE 66 HA 0.04 0.27 0.57 -0.75 4.18 4.30 1r38B1 ILE 66 HB 0.01 0.08 0.19 -0.04 1.89 2.13 1r38B1 ILE 66 HG12 0.03 -0.02 -0.26 -0.04 1.49 1.19 1r38B1 ILE 66 HG13 0.02 0.21 -0.08 -0.04 1.21 1.32 1r38B1 ILE 66 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1r38B1 ILE 66 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 1r38B1 ASP 67 H 0.02 0.75 0.05 -0.55 8.40 8.67 1r38B1 ASP 67 HA 0.01 0.01 0.47 -0.75 4.63 4.36 1r38B1 ASP 67 HB2 -0.00 0.10 0.17 -0.04 2.71 2.93 1r38B1 ASP 67 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.64 1r38B1 GLU 68 H 0.05 0.41 -0.30 -0.55 8.60 8.20 1r38B1 GLU 68 HA 0.03 0.04 0.54 -0.75 4.29 4.15 1r38B1 GLU 68 HB2 0.12 0.06 0.12 -0.04 2.09 2.35 1r38B1 GLU 68 HB3 0.08 -0.05 0.08 -0.04 1.99 2.06 1r38B1 GLU 68 HG2 0.03 -0.06 0.03 -0.04 2.34 2.31 1r38B1 GLU 68 HG3 0.02 0.08 0.04 -0.04 2.34 2.44 1r38B1 GLY 69 H 0.04 0.38 -0.49 -0.55 8.43 7.80 1r38B1 GLY 69 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 1r38B1 GLY 69 HA3 0.03 0.04 0.50 -0.51 4.01 4.06 1r38B1 LEU 70 H 0.05 0.35 -0.04 -0.55 8.37 8.19 1r38B1 LEU 70 HA 0.03 0.07 0.52 -0.75 4.35 4.21 1r38B1 LEU 70 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 1r38B1 LEU 70 HB3 0.01 0.01 -0.00 -0.04 1.64 1.61 1r38B1 LEU 70 HG 0.07 -0.01 -0.08 -0.04 1.64 1.59 1r38B1 LEU 70 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1r38B1 LEU 70 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1r38B1 VAL 71 H 0.04 0.31 -0.03 -0.55 8.24 8.02 1r38B1 VAL 71 HA 0.04 0.16 0.59 -0.75 4.13 4.17 1r38B1 VAL 71 HB 0.06 -0.01 -0.02 -0.04 2.12 2.12 1r38B1 VAL 71 HG13 0.06 0.02 -0.24 -0.04 0.97 0.76 1r38B1 VAL 71 HG23 0.06 -0.03 -0.32 -0.04 0.95 0.62 1r38B1 LYS 72 H 0.05 0.18 0.12 -0.55 8.42 8.22 1r38B1 LYS 72 HA 0.03 0.23 0.87 -0.75 4.32 4.70 1r38B1 LYS 72 HB2 0.04 -0.00 0.06 -0.04 1.87 1.92 1r38B1 LYS 72 HB3 0.04 -0.08 0.09 -0.04 1.79 1.80 1r38B1 LYS 72 HG2 0.03 0.07 -0.01 -0.04 1.46 1.50 1r38B1 LYS 72 HG3 0.03 0.03 -0.28 -0.04 1.46 1.20 1r38B1 LYS 72 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1r38B1 LYS 72 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1r38B1 LYS 72 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 1r38B1 LYS 72 HE3 0.02 0.06 -0.07 -0.04 2.99 2.97 1r38B1 ARG 73 H 0.03 0.18 0.14 -0.55 8.46 8.27 1r38B1 ARG 73 HA 0.02 0.11 0.34 -0.75 4.34 4.05 1r38B1 ARG 73 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 1r38B1 ARG 73 HB3 0.05 -0.06 0.15 -0.04 1.80 1.90 1r38B1 ARG 73 HG2 -0.02 -0.03 0.00 -0.04 1.67 1.58 1r38B1 ARG 73 HG3 0.06 0.06 -0.32 -0.04 1.67 1.42 1r38B1 ARG 73 HD2 -0.07 0.01 0.10 -0.04 3.22 3.21 1r38B1 ARG 73 HD3 -0.12 0.04 0.05 -0.04 3.22 3.14 1r38B1 GLU 74 H 0.07 0.03 -0.20 -0.55 8.60 7.95 1r38B1 GLU 74 HA 0.13 0.13 0.39 -0.75 4.29 4.19 1r38B1 GLU 74 HB2 0.07 0.05 0.06 -0.04 2.09 2.23 1r38B1 GLU 74 HB3 0.08 -0.01 0.08 -0.04 1.99 2.10 1r38B1 GLU 74 HG2 0.05 -0.02 -0.08 -0.04 2.34 2.25 1r38B1 GLU 74 HG3 0.05 0.04 -0.03 -0.04 2.34 2.35 1r38B1 GLU 75 H 0.07 0.46 -0.42 -0.55 8.60 8.17 1r38B1 GLU 75 HA 0.09 0.13 0.68 -0.75 4.29 4.43 1r38B1 GLU 75 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 1r38B1 GLU 75 HB3 0.07 0.04 0.14 -0.04 1.99 2.20 1r38B1 GLU 75 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 1r38B1 GLU 75 HG3 0.05 -0.14 -0.04 -0.04 2.34 2.17 1r38B1 ILE 76 H 0.10 0.44 -0.12 -0.55 8.25 8.12 1r38B1 ILE 76 HA 0.21 0.27 0.97 -0.75 4.18 4.87 1r38B1 ILE 76 HB 0.08 0.04 0.12 -0.04 1.89 2.09 1r38B1 ILE 76 HG12 0.11 -0.04 -0.22 -0.04 1.49 1.31 1r38B1 ILE 76 HG13 0.10 -0.08 -0.11 -0.04 1.21 1.07 1r38B1 ILE 76 HG23 0.24 -0.03 -0.20 -0.04 0.93 0.90 1r38B1 ILE 76 HD13 0.27 0.02 -0.02 -0.04 0.88 1.11 1r38B1 PHE 77 H 0.33 0.80 0.31 -0.55 8.34 9.22 1r38B1 PHE 77 HA 0.10 0.12 0.87 -0.75 4.62 4.96 1r38B1 PHE 77 HB2 0.08 0.12 -0.02 -0.04 3.15 3.28 1r38B1 PHE 77 HB3 0.08 -0.12 0.19 -0.04 3.06 3.18 1r38B1 PHE 77 HD2 0.08 0.03 -0.24 -0.04 7.28 7.11 1r38B1 PHE 77 HE2 0.08 -0.00 -0.25 -0.04 7.38 7.16 1r38B1 PHE 77 HZ 0.07 -0.02 -0.26 -0.04 7.32 7.07 1r38B1 LEU 78 H -0.13 0.15 0.15 -0.55 8.37 7.99 1r38B1 LEU 78 HA 0.26 0.22 1.05 -0.75 4.35 5.12 1r38B1 LEU 78 HB2 -0.07 -0.11 0.21 -0.04 1.64 1.63 1r38B1 LEU 78 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 1r38B1 LEU 78 HG 0.03 0.06 -0.22 -0.04 1.64 1.47 1r38B1 LEU 78 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.78 1r38B1 LEU 78 HD23 0.17 0.02 -0.11 -0.04 0.89 0.93 1r38B1 THR 79 H 0.29 0.66 0.34 -0.55 8.28 9.02 1r38B1 THR 79 HA 0.21 0.28 1.01 -0.75 4.39 5.14 1r38B1 THR 79 HB 0.24 -0.07 0.15 -0.04 4.32 4.60 1r38B1 THR 79 HG23 0.18 -0.01 -0.20 -0.04 1.22 1.15 1r38B1 SER 80 H 0.26 0.67 0.37 -0.55 8.46 9.21 1r38B1 SER 80 HA 0.13 0.16 0.45 -0.75 4.49 4.48 1r38B1 SER 80 HB2 0.15 0.08 -0.18 -0.04 3.95 3.97 1r38B1 SER 80 HB3 0.42 0.05 -0.05 -0.04 3.93 4.31 1r38B1 LYS 81 H 0.11 -0.03 0.22 -0.55 8.42 8.17 1r38B1 LYS 81 HA -0.33 0.21 0.99 -0.75 4.32 4.44 1r38B1 LYS 81 HB2 -0.03 -0.20 0.02 -0.04 1.87 1.63 1r38B1 LYS 81 HB3 -0.04 0.07 -0.10 -0.04 1.79 1.69 1r38B1 LYS 81 HG2 -0.01 0.11 -0.35 -0.04 1.46 1.17 1r38B1 LYS 81 HG3 -0.03 0.15 -0.36 -0.04 1.46 1.18 1r38B1 LYS 81 HD2 -0.08 -0.12 -0.15 -0.04 1.69 1.30 1r38B1 LYS 81 HD3 -0.03 0.05 -0.18 -0.04 1.68 1.48 1r38B1 LYS 81 HE2 0.01 -0.02 -0.19 -0.04 2.99 2.75 1r38B1 LYS 81 HE3 0.05 0.04 -0.23 -0.04 2.99 2.81 1r38B1 LEU 82 H -0.59 0.84 0.34 -0.55 8.37 8.42 1r38B1 LEU 82 HA 0.22 0.01 0.60 -0.75 4.35 4.42 1r38B1 LEU 82 HB2 -0.48 0.04 0.07 -0.04 1.64 1.23 1r38B1 LEU 82 HB3 -0.23 -0.02 0.25 -0.04 1.64 1.59 1r38B1 LEU 82 HG 0.24 0.10 -0.24 -0.04 1.64 1.70 1r38B1 LEU 82 HD13 0.37 0.02 0.05 -0.04 0.93 1.33 1r38B1 LEU 82 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.74 1r38B1 TRP 83 H 0.65 0.11 0.24 -0.55 7.97 8.42 1r38B1 TRP 83 HA 0.15 0.10 0.50 -0.75 4.62 4.61 1r38B1 TRP 83 HB2 0.19 -0.06 0.15 -0.04 3.23 3.48 1r38B1 TRP 83 HB3 0.22 0.03 0.12 -0.04 3.23 3.56 1r38B1 TRP 83 HD1 -0.11 0.05 0.03 -0.04 7.22 7.16 1r38B1 TRP 83 HE1 0.16 0.62 0.06 -0.04 10.20 11.00 1r38B1 TRP 83 HE3 0.13 -0.02 0.00 -0.04 7.59 7.66 1r38B1 TRP 83 HZ2 0.04 0.11 -0.15 -0.04 7.44 7.39 1r38B1 TRP 83 HZ3 0.41 0.04 -0.08 -0.04 7.13 7.46 1r38B1 TRP 83 HH2 -0.01 0.04 -0.08 -0.04 7.19 7.09 1r38B1 ASN 84 H -2.40 0.14 0.16 -0.55 8.53 5.89 1r38B1 ASN 84 HA -0.49 0.24 0.41 -0.75 4.76 4.17 1r38B1 ASN 84 HB2 -1.88 0.07 0.02 -0.04 2.88 1.06 1r38B1 ASN 84 HB3 -1.28 -0.02 -0.03 -0.04 2.79 1.41 1r38B1 ASN 84 HD21 -0.62 -0.01 -0.06 -0.04 7.03 6.31 1r38B1 ASN 84 HD22 -1.50 0.06 -0.06 -0.04 7.74 6.20 1r38B1 ASN 85 H -0.47 0.03 -0.29 -0.55 8.53 7.25 1r38B1 ASN 85 HA -0.02 0.34 0.44 -0.75 4.76 4.76 1r38B1 ASN 85 HB2 -0.73 -0.06 -0.00 -0.04 2.88 2.04 1r38B1 ASN 85 HB3 -0.09 -0.05 0.09 -0.04 2.79 2.69 1r38B1 ASN 85 HD21 0.09 0.33 0.00 -0.04 7.03 7.41 1r38B1 ASN 85 HD22 -0.00 0.34 0.03 -0.04 7.74 8.06 1r38B1 TYR 86 H -0.03 0.37 -0.34 -0.55 8.29 7.74 1r38B1 TYR 86 HA 0.30 0.19 0.86 -0.75 4.56 5.16 1r38B1 TYR 86 HB2 0.27 0.01 0.07 -0.04 3.06 3.37 1r38B1 TYR 86 HB3 0.24 0.08 0.04 -0.04 2.98 3.30 1r38B1 TYR 86 HD2 0.51 -0.03 -0.04 -0.04 7.15 7.55 1r38B1 TYR 86 HE2 0.38 0.07 0.02 -0.04 6.85 7.28 1r38B1 HIS 87 H 0.28 0.26 -0.29 -0.55 8.41 8.12 1r38B1 HIS 87 HA 0.11 0.13 0.48 -0.75 4.63 4.60 1r38B1 HIS 87 HB2 0.05 0.02 0.02 -0.04 3.26 3.32 1r38B1 HIS 87 HB3 0.07 -0.02 -0.05 -0.04 3.20 3.16 1r38B1 HIS 87 HD2 0.05 -0.03 -0.11 -0.04 6.97 6.84 1r38B1 HIS 87 HE1 -0.05 -0.15 0.00 -0.04 7.75 7.51 1r38B1 ASP 88 H 0.17 0.11 -0.20 -0.55 8.40 7.93 1r38B1 ASP 88 HA 0.08 0.12 0.37 -0.75 4.63 4.44 1r38B1 ASP 88 HB2 0.07 0.06 0.05 -0.04 2.71 2.85 1r38B1 ASP 88 HB3 -0.02 -0.09 0.01 -0.04 2.70 2.56 1r38B1 PRO 89 HA 0.03 0.09 0.40 -0.51 4.44 4.45 1r38B1 PRO 89 HB2 0.02 -0.01 0.08 -0.04 2.28 2.32 1r38B1 PRO 89 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 1r38B1 PRO 89 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 1r38B1 PRO 89 HG3 0.05 0.17 -0.11 -0.04 2.03 2.11 1r38B1 PRO 89 HD2 0.04 0.06 0.18 -0.04 3.68 3.91 1r38B1 PRO 89 HD3 0.07 0.18 0.20 -0.04 3.65 4.06 1r38B1 LYS 90 H -0.01 0.11 -0.26 -0.55 8.42 7.70 1r38B1 LYS 90 HA -0.03 0.11 0.38 -0.75 4.32 4.03 1r38B1 LYS 90 HB2 -0.06 0.03 0.07 -0.04 1.87 1.88 1r38B1 LYS 90 HB3 -0.03 0.01 0.06 -0.04 1.79 1.80 1r38B1 LYS 90 HG2 -0.07 -0.10 -0.09 -0.04 1.46 1.16 1r38B1 LYS 90 HG3 -0.17 0.04 -0.30 -0.04 1.46 0.99 1r38B1 LYS 90 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 1r38B1 LYS 90 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1r38B1 LYS 90 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1r38B1 LYS 90 HE3 -0.12 0.01 -0.07 -0.04 2.99 2.76 1r38B1 ASN 91 H -0.04 0.65 -0.43 -0.55 8.53 8.17 1r38B1 ASN 91 HA -0.12 0.16 0.95 -0.75 4.76 4.99 1r38B1 ASN 91 HB2 0.01 0.09 -0.03 -0.04 2.88 2.90 1r38B1 ASN 91 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.74 1r38B1 ASN 91 HD21 -0.83 0.01 -0.14 -0.04 7.03 6.03 1r38B1 ASN 91 HD22 -0.51 0.06 -0.12 -0.04 7.74 7.13 1r38B1 VAL 92 H 0.04 0.39 -0.13 -0.55 8.24 7.98 1r38B1 VAL 92 HA 0.15 0.12 0.42 -0.75 4.13 4.07 1r38B1 VAL 92 HB 0.04 0.04 0.11 -0.04 2.12 2.27 1r38B1 VAL 92 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.85 1r38B1 VAL 92 HG23 0.07 0.07 -0.08 -0.04 0.95 0.97 1r38B1 GLU 93 H 0.01 0.26 -0.08 -0.55 8.60 8.24 1r38B1 GLU 93 HA -0.03 0.07 0.38 -0.75 4.29 3.96 1r38B1 GLU 93 HB2 -0.02 0.06 0.07 -0.04 2.09 2.16 1r38B1 GLU 93 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 1r38B1 GLU 93 HG2 -0.04 -0.01 -0.18 -0.04 2.34 2.08 1r38B1 GLU 93 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 1r38B1 THR 94 H -0.02 0.15 -0.52 -0.55 8.28 7.35 1r38B1 THR 94 HA -0.04 0.06 0.35 -0.75 4.39 4.01 1r38B1 THR 94 HB -0.01 0.15 0.14 -0.04 4.32 4.56 1r38B1 THR 94 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 1r38B1 ALA 95 H -0.04 0.54 -0.06 -0.55 8.40 8.30 1r38B1 ALA 95 HA -0.25 -0.01 0.44 -0.75 4.34 3.76 1r38B1 ALA 95 HB3 -0.13 0.02 0.15 -0.04 1.41 1.42 1r38B1 LEU 96 H 0.00 0.59 -0.10 -0.55 8.37 8.32 1r38B1 LEU 96 HA -0.26 -0.06 0.38 -0.75 4.35 3.66 1r38B1 LEU 96 HB2 -0.23 -0.00 0.04 -0.04 1.64 1.41 1r38B1 LEU 96 HB3 -0.13 0.10 0.11 -0.04 1.64 1.69 1r38B1 LEU 96 HG -0.25 0.03 -0.26 -0.04 1.64 1.12 1r38B1 LEU 96 HD13 -0.92 -0.02 -0.05 -0.04 0.93 -0.10 1r38B1 LEU 96 HD23 -0.21 0.02 -0.12 -0.04 0.89 0.54 1r38B1 ASN 97 H -0.09 0.67 -0.20 -0.55 8.53 8.37 1r38B1 ASN 97 HA -0.10 0.05 0.36 -0.75 4.76 4.32 1r38B1 ASN 97 HB2 -0.07 0.12 0.18 -0.04 2.88 3.08 1r38B1 ASN 97 HB3 -0.07 -0.05 0.01 -0.04 2.79 2.64 1r38B1 ASN 97 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 1r38B1 ASN 97 HD22 -0.04 -0.06 -0.04 -0.04 7.74 7.56 1r38B1 LYS 98 H -0.11 0.46 -0.20 -0.55 8.42 8.01 1r38B1 LYS 98 HA -0.13 0.03 0.44 -0.75 4.32 3.90 1r38B1 LYS 98 HB2 -0.25 0.01 0.14 -0.04 1.87 1.73 1r38B1 LYS 98 HB3 -0.18 0.17 0.21 -0.04 1.79 1.96 1r38B1 LYS 98 HG2 -1.02 -0.03 0.01 -0.04 1.46 0.37 1r38B1 LYS 98 HG3 -0.28 -0.06 -0.19 -0.04 1.46 0.89 1r38B1 LYS 98 HD2 -0.19 -0.02 0.10 -0.04 1.69 1.53 1r38B1 LYS 98 HD3 -0.31 0.01 0.02 -0.04 1.68 1.36 1r38B1 LYS 98 HE2 -0.55 0.03 -0.03 -0.04 2.99 2.41 1r38B1 LYS 98 HE3 -0.37 -0.06 -0.03 -0.04 2.99 2.49 1r38B1 THR 99 H -0.07 0.51 -0.13 -0.55 8.28 8.04 1r38B1 THR 99 HA 0.02 -0.09 0.41 -0.75 4.39 3.98 1r38B1 THR 99 HB -0.13 0.22 0.17 -0.04 4.32 4.54 1r38B1 THR 99 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.94 1r38B1 LEU 100 H -0.11 0.70 -0.09 -0.55 8.37 8.32 1r38B1 LEU 100 HA -0.10 -0.01 0.30 -0.75 4.35 3.78 1r38B1 LEU 100 HB2 -0.09 0.03 0.11 -0.04 1.64 1.64 1r38B1 LEU 100 HB3 -0.09 0.22 -0.01 -0.04 1.64 1.72 1r38B1 LEU 100 HG -0.18 0.06 -0.07 -0.04 1.64 1.41 1r38B1 LEU 100 HD13 -0.11 -0.00 -0.12 -0.04 0.93 0.66 1r38B1 LEU 100 HD23 -0.14 0.00 -0.40 -0.04 0.89 0.31 1r38B1 ALA 101 H -0.07 0.65 -0.15 -0.55 8.40 8.29 1r38B1 ALA 101 HA -0.05 0.04 0.43 -0.75 4.34 4.00 1r38B1 ALA 101 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 1r38B1 ASP 102 H -0.04 0.67 -0.09 -0.55 8.40 8.38 1r38B1 ASP 102 HA -0.01 0.01 0.37 -0.75 4.63 4.24 1r38B1 ASP 102 HB2 0.02 0.09 0.10 -0.04 2.71 2.88 1r38B1 ASP 102 HB3 0.03 -0.25 -0.30 -0.04 2.70 2.15 1r38B1 LEU 103 H -0.03 0.62 -0.17 -0.55 8.37 8.24 1r38B1 LEU 103 HA -0.02 0.02 0.47 -0.75 4.35 4.07 1r38B1 LEU 103 HB2 -0.06 0.09 0.02 -0.04 1.64 1.64 1r38B1 LEU 103 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.49 1r38B1 LEU 103 HG 0.01 -0.00 -0.01 -0.04 1.64 1.59 1r38B1 LEU 103 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 1r38B1 LEU 103 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1r38B1 LYS 104 H -0.05 0.30 -0.54 -0.55 8.42 7.57 1r38B1 LYS 104 HA -0.05 0.02 0.33 -0.75 4.32 3.87 1r38B1 LYS 104 HB2 -0.04 0.20 0.18 -0.04 1.87 2.17 1r38B1 LYS 104 HB3 -0.04 -0.11 0.18 -0.04 1.79 1.78 1r38B1 LYS 104 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1r38B1 LYS 104 HG3 -0.03 0.18 -0.40 -0.04 1.46 1.18 1r38B1 LYS 104 HD2 -0.03 0.06 -0.21 -0.04 1.69 1.47 1r38B1 LYS 104 HD3 -0.03 -0.08 -0.05 -0.04 1.68 1.48 1r38B1 LYS 104 HE2 -0.02 -0.11 -0.07 -0.04 2.99 2.75 1r38B1 LYS 104 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1r38B1 VAL 105 H -0.09 0.48 0.08 -0.55 8.24 8.16 1r38B1 VAL 105 HA -0.10 0.14 0.70 -0.75 4.13 4.12 1r38B1 VAL 105 HB -0.33 -0.11 0.14 -0.04 2.12 1.78 1r38B1 VAL 105 HG13 -0.13 0.04 -0.29 -0.04 0.97 0.55 1r38B1 VAL 105 HG23 -0.19 -0.02 -0.23 -0.04 0.95 0.46 1r38B1 ASP 106 H -0.14 0.13 0.14 -0.55 8.40 7.98 1r38B1 ASP 106 HA -0.04 0.14 0.68 -0.75 4.63 4.65 1r38B1 ASP 106 HB2 0.14 0.02 0.03 -0.04 2.71 2.86 1r38B1 ASP 106 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 1r38B1 TYR 107 H -0.41 0.13 0.03 -0.55 8.29 7.48 1r38B1 TYR 107 HA -0.11 0.28 0.60 -0.75 4.56 4.57 1r38B1 TYR 107 HB2 -0.11 0.02 -0.31 -0.04 3.06 2.61 1r38B1 TYR 107 HB3 -0.08 0.22 -0.18 -0.04 2.98 2.89 1r38B1 TYR 107 HD2 -0.11 0.01 -0.43 -0.04 7.15 6.58 1r38B1 TYR 107 HE2 -0.11 -0.02 -0.10 -0.04 6.85 6.58 1r38B1 VAL 108 H -0.04 0.52 0.23 -0.55 8.24 8.41 1r38B1 VAL 108 HA -0.19 0.15 0.87 -0.75 4.13 4.22 1r38B1 VAL 108 HB -0.02 0.10 -0.03 -0.04 2.12 2.13 1r38B1 VAL 108 HG13 -0.13 -0.02 -0.20 -0.04 0.97 0.58 1r38B1 VAL 108 HG23 -0.14 -0.01 -0.13 -0.04 0.95 0.63 1r38B1 ASP 109 H -0.20 0.20 0.26 -0.55 8.40 8.11 1r38B1 ASP 109 HA -0.18 0.05 0.55 -0.75 4.63 4.29 1r38B1 ASP 109 HB2 -1.27 -0.01 0.09 -0.04 2.71 1.47 1r38B1 ASP 109 HB3 -1.43 0.05 0.05 -0.04 2.70 1.33 1r38B1 LEU 110 H -0.07 0.49 0.11 -0.55 8.37 8.36 1r38B1 LEU 110 HA 0.10 0.42 0.85 -0.75 4.35 4.97 1r38B1 LEU 110 HB2 0.45 0.07 -0.25 -0.04 1.64 1.87 1r38B1 LEU 110 HB3 0.38 -0.10 -0.01 -0.04 1.64 1.87 1r38B1 LEU 110 HG 0.19 -0.07 -0.42 -0.04 1.64 1.29 1r38B1 LEU 110 HD13 0.18 0.06 -0.35 -0.04 0.93 0.79 1r38B1 LEU 110 HD23 0.22 -0.01 -0.24 -0.04 0.89 0.82 1r38B1 PHE 111 H 0.18 0.58 0.28 -0.55 8.34 8.83 1r38B1 PHE 111 HA 0.04 0.20 0.90 -0.75 4.62 5.01 1r38B1 PHE 111 HB2 -0.01 0.03 -0.16 -0.04 3.15 2.97 1r38B1 PHE 111 HB3 -0.04 0.01 0.04 -0.04 3.06 3.03 1r38B1 PHE 111 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 1r38B1 PHE 111 HE2 0.03 -0.04 -0.20 -0.04 7.38 7.13 1r38B1 PHE 111 HZ 0.07 -0.06 -0.18 -0.04 7.32 7.11 1r38B1 LEU 112 H -0.18 0.48 0.31 -0.55 8.37 8.44 1r38B1 LEU 112 HA -0.02 0.34 0.95 -0.75 4.35 4.86 1r38B1 LEU 112 HB2 -0.05 -0.08 -0.19 -0.04 1.64 1.28 1r38B1 LEU 112 HB3 -0.03 0.02 -0.34 -0.04 1.64 1.24 1r38B1 LEU 112 HG 0.07 0.02 -0.33 -0.04 1.64 1.37 1r38B1 LEU 112 HD13 0.06 0.01 -0.29 -0.04 0.93 0.66 1r38B1 LEU 112 HD23 0.07 0.02 -0.40 -0.04 0.89 0.55 1r38B1 ILE 113 H -0.03 0.45 0.34 -0.55 8.25 8.45 1r38B1 ILE 113 HA -0.12 0.07 0.73 -0.75 4.18 4.11 1r38B1 ILE 113 HB 0.02 -0.04 0.22 -0.04 1.89 2.05 1r38B1 ILE 113 HG12 -0.08 0.01 -0.00 -0.04 1.49 1.38 1r38B1 ILE 113 HG13 0.11 0.07 0.04 -0.04 1.21 1.39 1r38B1 ILE 113 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 1r38B1 ILE 113 HD13 0.26 -0.01 -0.04 -0.04 0.88 1.06 1r38B1 ALA 114 H 0.04 0.48 0.18 -0.55 8.40 8.55 1r38B1 ALA 114 HA -0.02 0.01 0.29 -0.75 4.34 3.87 1r38B1 ALA 114 HB3 0.29 -0.04 -0.05 -0.04 1.41 1.56 1r38B1 PHE 115 H 0.26 0.22 0.01 -0.55 8.34 8.28 1r38B1 PHE 115 HA 0.16 0.37 0.66 -0.75 4.62 5.06 1r38B1 PHE 115 HB2 -0.12 -0.10 -0.01 -0.04 3.15 2.88 1r38B1 PHE 115 HB3 -0.07 0.02 -0.06 -0.04 3.06 2.91 1r38B1 PHE 115 HD2 0.08 -0.04 -0.11 -0.04 7.28 7.17 1r38B1 PHE 115 HE2 0.43 -0.03 -0.08 -0.04 7.38 7.66 1r38B1 PHE 115 HZ 0.50 -0.05 -0.11 -0.04 7.32 7.62 1r38B1 PRO 116 HA 0.10 0.09 0.53 -0.51 4.44 4.66 1r38B1 PRO 116 HB2 -0.41 -0.02 0.24 -0.04 2.28 2.04 1r38B1 PRO 116 HB3 -1.12 0.02 0.10 -0.04 2.02 0.97 1r38B1 PRO 116 HG2 -0.24 -0.07 0.07 -0.04 2.03 1.75 1r38B1 PRO 116 HG3 -0.41 0.10 0.17 -0.04 2.03 1.86 1r38B1 PRO 116 HD2 0.17 0.03 0.19 -0.04 3.68 4.04 1r38B1 PRO 116 HD3 0.13 0.31 0.02 -0.04 3.65 4.08 1r38B1 ILE 117 H -0.01 0.63 -0.58 -0.55 8.25 7.74 1r38B1 ILE 117 HA -0.18 0.14 0.75 -0.75 4.18 4.14 1r38B1 ILE 117 HB -0.33 -0.06 -0.07 -0.04 1.89 1.39 1r38B1 ILE 117 HG12 -0.20 0.08 -0.15 -0.04 1.49 1.17 1r38B1 ILE 117 HG13 -0.11 -0.07 -0.58 -0.04 1.21 0.41 1r38B1 ILE 117 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.52 1r38B1 ILE 117 HD13 -0.37 -0.01 -0.08 -0.04 0.88 0.37 1r38B1 ALA 118 H -0.11 0.19 0.07 -0.55 8.40 8.00 1r38B1 ALA 118 HA -0.61 0.35 1.15 -0.75 4.34 4.48 1r38B1 ALA 118 HB3 -0.07 0.03 0.10 -0.04 1.41 1.42 1r38B1 PHE 119 H -0.26 0.38 0.02 -0.55 8.34 7.93 1r38B1 PHE 119 HA -0.06 0.13 0.66 -0.75 4.62 4.60 1r38B1 PHE 119 HB2 -0.16 -0.14 -0.31 -0.04 3.15 2.50 1r38B1 PHE 119 HB3 -0.11 0.18 -0.00 -0.04 3.06 3.08 1r38B1 PHE 119 HD2 0.07 0.03 -0.16 -0.04 7.28 7.19 1r38B1 PHE 119 HE2 0.49 0.00 -0.11 -0.04 7.38 7.72 1r38B1 PHE 119 HZ 0.41 -0.05 -0.08 -0.04 7.32 7.56 1r38B1 LYS 120 H -0.04 0.69 0.23 -0.55 8.42 8.75 1r38B1 LYS 120 HA 0.08 -0.08 0.28 -0.75 4.32 3.84 1r38B1 LYS 120 HB2 -0.04 -0.07 -0.17 -0.04 1.87 1.55 1r38B1 LYS 120 HB3 -0.11 0.12 0.04 -0.04 1.79 1.80 1r38B1 LYS 120 HG2 0.00 0.21 -0.22 -0.04 1.46 1.41 1r38B1 LYS 120 HG3 0.06 -0.15 0.01 -0.04 1.46 1.34 1r38B1 LYS 120 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.53 1r38B1 LYS 120 HD3 -0.07 0.13 -0.03 -0.04 1.68 1.66 1r38B1 LYS 120 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1r38B1 LYS 120 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 1r38B1 PHE 121 H 0.23 -0.01 0.14 -0.55 8.34 8.15 1r38B1 PHE 121 HA 0.06 0.18 0.48 -0.75 4.62 4.58 1r38B1 PHE 121 HB2 0.10 -0.02 0.14 -0.04 3.15 3.33 1r38B1 PHE 121 HB3 0.07 -0.05 0.08 -0.04 3.06 3.12 1r38B1 PHE 121 HD2 0.20 0.11 -0.09 -0.04 7.28 7.47 1r38B1 PHE 121 HE2 0.26 -0.03 -0.09 -0.04 7.38 7.49 1r38B1 PHE 121 HZ 0.13 -0.11 -0.04 -0.04 7.32 7.26 1r38B1 VAL 122 H -0.46 0.19 0.12 -0.55 8.24 7.54 1r38B1 VAL 122 HA -0.28 0.18 0.77 -0.75 4.13 4.05 1r38B1 VAL 122 HB -0.04 -0.05 0.08 -0.04 2.12 2.07 1r38B1 VAL 122 HG13 0.14 0.04 -0.14 -0.04 0.97 0.97 1r38B1 VAL 122 HG23 -0.18 0.08 -0.30 -0.04 0.95 0.51 1r38B1 PRO 123 HA -0.17 0.02 0.42 -0.51 4.44 4.21 1r38B1 PRO 123 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1r38B1 PRO 123 HB3 0.09 0.02 0.08 -0.04 2.02 2.16 1r38B1 PRO 123 HG2 0.05 0.07 0.04 -0.04 2.03 2.15 1r38B1 PRO 123 HG3 0.13 0.05 0.01 -0.04 2.03 2.18 1r38B1 PRO 123 HD2 -0.08 0.10 0.15 -0.04 3.68 3.82 1r38B1 PRO 123 HD3 -0.23 0.25 0.07 -0.04 3.65 3.71 1r38B1 ILE 124 H 0.14 0.12 0.18 -0.55 8.25 8.13 1r38B1 ILE 124 HA 0.21 0.22 0.38 -0.75 4.18 4.24 1r38B1 ILE 124 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1r38B1 ILE 124 HG12 0.10 0.03 0.06 -0.04 1.49 1.64 1r38B1 ILE 124 HG13 0.17 -0.03 0.10 -0.04 1.21 1.40 1r38B1 ILE 124 HG23 -0.24 0.01 -0.09 -0.04 0.93 0.57 1r38B1 ILE 124 HD13 -0.19 -0.01 -0.05 -0.04 0.88 0.59 1r38B1 GLU 125 H 0.05 0.02 -0.19 -0.55 8.60 7.93 1r38B1 GLU 125 HA 0.03 0.12 0.30 -0.75 4.29 3.98 1r38B1 GLU 125 HB2 0.02 0.05 0.04 -0.04 2.09 2.17 1r38B1 GLU 125 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 1r38B1 GLU 125 HG2 0.04 0.06 -0.25 -0.04 2.34 2.15 1r38B1 GLU 125 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1r38B1 GLU 126 H 0.04 0.23 -0.63 -0.55 8.60 7.70 1r38B1 GLU 126 HA 0.02 0.11 0.65 -0.75 4.29 4.31 1r38B1 GLU 126 HB2 0.04 0.11 0.03 -0.04 2.09 2.23 1r38B1 GLU 126 HB3 0.05 -0.02 -0.03 -0.04 1.99 1.95 1r38B1 GLU 126 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1r38B1 GLU 126 HG3 0.03 -0.11 -0.13 -0.04 2.34 2.09 1r38B1 LYS 127 H 0.09 0.36 -0.17 -0.55 8.42 8.14 1r38B1 LYS 127 HA 0.02 0.05 0.34 -0.75 4.32 3.98 1r38B1 LYS 127 HB2 -0.11 0.15 -0.08 -0.04 1.87 1.79 1r38B1 LYS 127 HB3 0.07 -0.08 -0.11 -0.04 1.79 1.63 1r38B1 LYS 127 HG2 -0.01 -0.00 -0.40 -0.04 1.46 1.00 1r38B1 LYS 127 HG3 -0.07 0.01 -0.05 -0.04 1.46 1.30 1r38B1 LYS 127 HD2 -0.30 -0.01 -0.02 -0.04 1.69 1.32 1r38B1 LYS 127 HD3 -0.32 -0.07 -0.04 -0.04 1.68 1.20 1r38B1 LYS 127 HE2 -0.10 -0.09 0.03 -0.04 2.99 2.79 1r38B1 LYS 127 HE3 -0.02 0.05 0.08 -0.04 2.99 3.06 1r38B1 TYR 128 H 0.10 0.26 0.02 -0.55 8.29 8.12 1r38B1 TYR 128 HA 0.07 -0.05 0.51 -0.75 4.56 4.34 1r38B1 TYR 128 HB2 0.07 0.16 -0.13 -0.04 3.06 3.12 1r38B1 TYR 128 HB3 0.03 0.01 0.05 -0.04 2.98 3.03 1r38B1 TYR 128 HD2 0.12 0.06 -0.04 -0.04 7.15 7.24 1r38B1 TYR 128 HE2 0.09 -0.07 0.02 -0.04 6.85 6.85 1r38B1 PRO 129 HA -1.06 0.07 0.38 -0.51 4.44 3.33 1r38B1 PRO 129 HB2 -0.42 -0.01 0.01 -0.04 2.28 1.81 1r38B1 PRO 129 HB3 -0.59 -0.00 0.09 -0.04 2.02 1.48 1r38B1 PRO 129 HG2 -0.24 0.04 0.13 -0.04 2.03 1.92 1r38B1 PRO 129 HG3 -0.43 0.01 0.17 -0.04 2.03 1.74 1r38B1 PRO 129 HD2 -0.18 0.07 0.29 -0.04 3.68 3.82 1r38B1 PRO 129 HD3 -0.12 0.18 0.47 -0.04 3.65 4.14 1r38B1 PRO 130 HA 0.02 0.18 0.51 -0.51 4.44 4.63 1r38B1 PRO 130 HB2 0.21 0.18 -0.02 -0.04 2.28 2.61 1r38B1 PRO 130 HB3 0.18 0.17 0.03 -0.04 2.02 2.36 1r38B1 PRO 130 HG2 0.40 -0.02 0.07 -0.04 2.03 2.43 1r38B1 PRO 130 HG3 0.21 0.02 0.06 -0.04 2.03 2.28 1r38B1 PRO 130 HD2 -0.03 -0.05 0.21 -0.04 3.68 3.77 1r38B1 PRO 130 HD3 0.25 0.26 0.19 -0.04 3.65 4.31 1r38B1 GLY 131 H -0.39 -0.01 -0.13 -0.55 8.43 7.36 1r38B1 GLY 131 HA2 -0.49 -0.02 0.29 -0.51 4.01 3.28 1r38B1 GLY 131 HA3 -0.28 0.07 0.39 -0.51 4.01 3.68 1r38B1 PHE 132 H -0.20 0.13 0.17 -0.55 8.34 7.90 1r38B1 PHE 132 HA 0.04 0.13 0.64 -0.75 4.62 4.67 1r38B1 PHE 132 HB2 -0.22 0.03 0.05 -0.04 3.15 2.97 1r38B1 PHE 132 HB3 -0.59 0.04 0.09 -0.04 3.06 2.55 1r38B1 PHE 132 HD2 0.14 0.07 -0.09 -0.04 7.28 7.35 1r38B1 PHE 132 HE2 -0.95 -0.01 -0.06 -0.04 7.38 6.32 1r38B1 PHE 132 HZ -1.44 -0.03 -0.07 -0.04 7.32 5.74 1r38B1 TYR 133 H 0.11 0.41 -0.18 -0.55 8.29 8.08 1r38B1 TYR 133 HA -0.21 0.07 0.41 -0.75 4.56 4.08 1r38B1 TYR 133 HB2 -0.09 -0.01 0.10 -0.04 3.06 3.02 1r38B1 TYR 133 HB3 -0.06 0.10 0.12 -0.04 2.98 3.10 1r38B1 TYR 133 HD2 -0.09 0.16 -0.04 -0.04 7.15 7.15 1r38B1 TYR 133 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 1r38B1 CYS 134 H -0.64 0.20 0.10 -0.55 8.50 7.62 1r38B1 CYS 134 HA -0.38 0.32 0.91 -0.75 4.58 4.68 1r38B1 CYS 134 HB2 -0.46 0.22 0.21 -0.04 2.97 2.90 1r38B1 CYS 134 HB3 -0.34 -0.04 0.31 -0.04 2.97 2.85 1r38B1 GLY 135 H -2.36 0.09 -0.17 -0.55 8.43 5.44 1r38B1 GLY 135 HA2 -0.53 0.00 0.27 -0.51 4.01 3.24 1r38B1 GLY 135 HA3 -0.33 0.17 0.37 -0.51 4.01 3.72 1r38B1 ASP 136 H -0.43 0.13 -0.43 -0.55 8.40 7.12 1r38B1 ASP 136 HA -0.04 0.16 0.78 -0.75 4.63 4.78 1r38B1 ASP 136 HB2 -0.11 0.09 -0.18 -0.04 2.71 2.48 1r38B1 ASP 136 HB3 -0.15 0.06 -0.02 -0.04 2.70 2.54 1r38B1 GLY 137 H 0.15 0.16 -0.06 -0.55 8.43 8.14 1r38B1 GLY 137 HA2 0.08 0.06 0.31 -0.51 4.01 3.96 1r38B1 GLY 137 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 1r38B1 ASN 138 H -0.02 0.12 0.20 -0.55 8.53 8.27 1r38B1 ASN 138 HA -0.08 0.15 0.67 -0.75 4.76 4.76 1r38B1 ASN 138 HB2 -0.03 -0.00 0.08 -0.04 2.88 2.88 1r38B1 ASN 138 HB3 -0.06 0.03 0.16 -0.04 2.79 2.88 1r38B1 ASN 138 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1r38B1 ASN 138 HD22 -0.01 0.01 0.03 -0.04 7.74 7.74 1r38B1 ASN 139 H -0.11 0.44 -0.16 -0.55 8.53 8.16 1r38B1 ASN 139 HA -0.09 0.05 0.58 -0.75 4.76 4.55 1r38B1 ASN 139 HB2 -0.11 0.11 0.08 -0.04 2.88 2.91 1r38B1 ASN 139 HB3 -0.08 0.07 -0.05 -0.04 2.79 2.70 1r38B1 ASN 139 HD21 -0.03 -0.06 0.00 -0.04 7.03 6.91 1r38B1 ASN 139 HD22 -0.05 0.06 0.02 -0.04 7.74 7.73 1r38B1 PHE 140 H 0.07 0.11 0.19 -0.55 8.34 8.16 1r38B1 PHE 140 HA -0.47 0.15 0.64 -0.75 4.62 4.19 1r38B1 PHE 140 HB2 -0.17 -0.02 0.15 -0.04 3.15 3.07 1r38B1 PHE 140 HB3 -0.56 -0.03 -0.05 -0.04 3.06 2.38 1r38B1 PHE 140 HD2 -0.42 -0.03 0.04 -0.04 7.28 6.83 1r38B1 PHE 140 HE2 -0.35 -0.02 0.01 -0.04 7.38 6.99 1r38B1 PHE 140 HZ -0.68 -0.06 -0.01 -0.04 7.32 6.52 1r38B1 VAL 141 H -0.53 0.27 0.22 -0.55 8.24 7.65 1r38B1 VAL 141 HA -0.24 0.13 0.81 -0.75 4.13 4.08 1r38B1 VAL 141 HB -0.22 0.08 0.11 -0.04 2.12 2.05 1r38B1 VAL 141 HG13 -0.07 0.01 -0.01 -0.04 0.97 0.86 1r38B1 VAL 141 HG23 -0.17 0.03 -0.31 -0.04 0.95 0.46 1r38B1 TYR 142 H 0.00 0.18 0.16 -0.55 8.29 8.09 1r38B1 TYR 142 HA 0.10 0.21 1.05 -0.75 4.56 5.16 1r38B1 TYR 142 HB2 0.02 -0.03 0.01 -0.04 3.06 3.02 1r38B1 TYR 142 HB3 0.03 0.09 0.08 -0.04 2.98 3.15 1r38B1 TYR 142 HD2 0.12 0.06 -0.15 -0.04 7.15 7.14 1r38B1 TYR 142 HE2 0.25 0.01 -0.14 -0.04 6.85 6.93 1r38B1 GLU 143 H 0.17 0.63 0.17 -0.55 8.60 9.03 1r38B1 GLU 143 HA 0.08 0.18 0.90 -0.75 4.29 4.71 1r38B1 GLU 143 HB2 0.09 -0.03 -0.13 -0.04 2.09 1.98 1r38B1 GLU 143 HB3 0.08 -0.02 -0.07 -0.04 1.99 1.93 1r38B1 GLU 143 HG2 0.09 0.02 -0.18 -0.04 2.34 2.23 1r38B1 GLU 143 HG3 0.11 0.23 -0.53 -0.04 2.34 2.11 1r38B1 ASP 144 H 0.06 0.18 0.05 -0.55 8.40 8.14 1r38B1 ASP 144 HA 0.04 0.12 0.54 -0.75 4.63 4.57 1r38B1 ASP 144 HB2 0.04 -0.00 0.21 -0.04 2.71 2.91 1r38B1 ASP 144 HB3 0.03 0.02 0.12 -0.04 2.70 2.83 1r38B1 VAL 145 H 0.05 0.48 -0.03 -0.55 8.24 8.19 1r38B1 VAL 145 HA 0.06 0.23 0.94 -0.75 4.13 4.61 1r38B1 VAL 145 HB 0.12 -0.01 -0.04 -0.04 2.12 2.15 1r38B1 VAL 145 HG13 0.12 0.05 -0.30 -0.04 0.97 0.80 1r38B1 VAL 145 HG23 0.08 -0.04 -0.30 -0.04 0.95 0.66 1r38B1 PRO 146 HA 0.04 0.09 0.48 -0.51 4.44 4.54 1r38B1 PRO 146 HB2 0.05 -0.11 0.03 -0.04 2.28 2.21 1r38B1 PRO 146 HB3 0.03 0.06 0.09 -0.04 2.02 2.15 1r38B1 PRO 146 HG2 0.03 0.08 0.05 -0.04 2.03 2.14 1r38B1 PRO 146 HG3 0.02 0.07 -0.01 -0.04 2.03 2.07 1r38B1 PRO 146 HD2 0.05 0.07 0.18 -0.04 3.68 3.93 1r38B1 PRO 146 HD3 0.04 0.31 -0.06 -0.04 3.65 3.90 1r38B1 ILE 147 H 0.05 0.18 0.17 -0.55 8.25 8.10 1r38B1 ILE 147 HA 0.17 0.11 0.36 -0.75 4.18 4.06 1r38B1 ILE 147 HB 0.07 -0.04 0.13 -0.04 1.89 2.01 1r38B1 ILE 147 HG12 -0.03 -0.01 0.13 -0.04 1.49 1.54 1r38B1 ILE 147 HG13 -0.14 0.05 0.06 -0.04 1.21 1.14 1r38B1 ILE 147 HG23 0.31 0.02 -0.12 -0.04 0.93 1.09 1r38B1 ILE 147 HD13 0.13 0.01 0.03 -0.04 0.88 1.01 1r38B1 LEU 148 H 0.08 0.10 -0.19 -0.55 8.37 7.81 1r38B1 LEU 148 HA 0.19 0.07 0.29 -0.75 4.35 4.15 1r38B1 LEU 148 HB2 0.06 0.02 0.05 -0.04 1.64 1.73 1r38B1 LEU 148 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.65 1r38B1 LEU 148 HG 0.12 -0.02 -0.12 -0.04 1.64 1.58 1r38B1 LEU 148 HD13 0.14 0.04 -0.07 -0.04 0.93 1.01 1r38B1 LEU 148 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 1r38B1 GLU 149 H 0.10 0.23 -0.34 -0.55 8.60 8.05 1r38B1 GLU 149 HA 0.08 0.04 0.46 -0.75 4.29 4.12 1r38B1 GLU 149 HB2 0.09 0.19 0.09 -0.04 2.09 2.41 1r38B1 GLU 149 HB3 0.07 -0.03 0.05 -0.04 1.99 2.03 1r38B1 GLU 149 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 1r38B1 GLU 149 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 1r38B1 THR 150 H 0.13 0.36 -0.11 -0.55 8.28 8.11 1r38B1 THR 150 HA 0.06 0.06 0.42 -0.75 4.39 4.18 1r38B1 THR 150 HB 0.09 0.08 0.18 -0.04 4.32 4.63 1r38B1 THR 150 HG23 -0.16 -0.02 -0.03 -0.04 1.22 0.97 1r38B1 TRP 151 H 0.31 0.56 -0.08 -0.55 7.97 8.22 1r38B1 TRP 151 HA 0.00 -0.01 0.33 -0.75 4.62 4.19 1r38B1 TRP 151 HB2 0.03 -0.02 0.03 -0.04 3.23 3.23 1r38B1 TRP 151 HB3 0.03 0.09 0.09 -0.04 3.23 3.40 1r38B1 TRP 151 HD1 0.02 0.00 -0.12 -0.04 7.22 7.08 1r38B1 TRP 151 HE1 0.01 0.21 0.06 -0.04 10.20 10.44 1r38B1 TRP 151 HE3 -0.06 -0.05 -0.04 -0.04 7.59 7.40 1r38B1 TRP 151 HZ2 -0.01 0.20 -0.38 -0.04 7.44 7.21 1r38B1 TRP 151 HZ3 -0.13 0.17 -0.12 -0.04 7.13 7.01 1r38B1 TRP 151 HH2 -0.04 -0.02 -0.47 -0.04 7.19 6.61 1r38B1 LYS 152 H 0.17 0.63 -0.12 -0.55 8.42 8.54 1r38B1 LYS 152 HA 0.01 0.00 0.46 -0.75 4.32 4.04 1r38B1 LYS 152 HB2 0.07 0.10 0.21 -0.04 1.87 2.20 1r38B1 LYS 152 HB3 0.03 -0.05 0.04 -0.04 1.79 1.77 1r38B1 LYS 152 HG2 0.09 -0.02 0.07 -0.04 1.46 1.57 1r38B1 LYS 152 HG3 0.17 0.06 0.08 -0.04 1.46 1.73 1r38B1 LYS 152 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.66 1r38B1 LYS 152 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 1r38B1 LYS 152 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 1r38B1 LYS 152 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.93 1r38B1 ALA 153 H 0.01 0.52 -0.14 -0.55 8.40 8.24 1r38B1 ALA 153 HA -0.02 -0.01 0.44 -0.75 4.34 3.99 1r38B1 ALA 153 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1r38B1 LEU 154 H -0.16 0.46 -0.22 -0.55 8.37 7.90 1r38B1 LEU 154 HA -0.10 -0.01 0.45 -0.75 4.35 3.94 1r38B1 LEU 154 HB2 -0.63 0.18 0.16 -0.04 1.64 1.31 1r38B1 LEU 154 HB3 -0.43 -0.03 -0.03 -0.04 1.64 1.11 1r38B1 LEU 154 HG -0.08 0.12 -0.05 -0.04 1.64 1.59 1r38B1 LEU 154 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 1r38B1 LEU 154 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.88 1r38B1 GLU 155 H -0.35 0.57 -0.05 -0.55 8.60 8.22 1r38B1 GLU 155 HA -0.25 0.03 0.39 -0.75 4.29 3.72 1r38B1 GLU 155 HB2 -0.11 0.15 0.26 -0.04 2.09 2.34 1r38B1 GLU 155 HB3 -0.07 -0.03 0.08 -0.04 1.99 1.92 1r38B1 GLU 155 HG2 -0.20 -0.01 0.09 -0.04 2.34 2.17 1r38B1 GLU 155 HG3 -0.71 0.21 0.08 -0.04 2.34 1.88 1r38B1 LYS 156 H -0.09 0.50 -0.18 -0.55 8.42 8.09 1r38B1 LYS 156 HA -0.04 0.04 0.40 -0.75 4.32 3.96 1r38B1 LYS 156 HB2 -0.04 0.15 0.15 -0.04 1.87 2.09 1r38B1 LYS 156 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.69 1r38B1 LYS 156 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.42 1r38B1 LYS 156 HG3 -0.03 0.17 0.08 -0.04 1.46 1.64 1r38B1 LYS 156 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1r38B1 LYS 156 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1r38B1 LYS 156 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1r38B1 LYS 156 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1r38B1 LEU 157 H -0.08 0.40 -0.25 -0.55 8.37 7.89 1r38B1 LEU 157 HA -0.05 0.01 0.43 -0.75 4.35 3.98 1r38B1 LEU 157 HB2 -0.06 0.13 0.12 -0.04 1.64 1.79 1r38B1 LEU 157 HB3 -0.07 -0.07 -0.01 -0.04 1.64 1.45 1r38B1 LEU 157 HG -0.04 0.21 0.10 -0.04 1.64 1.86 1r38B1 LEU 157 HD13 -0.02 -0.05 -0.12 -0.04 0.93 0.70 1r38B1 LEU 157 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.78 1r38B1 VAL 158 H -0.09 0.44 -0.37 -0.55 8.24 7.67 1r38B1 VAL 158 HA -0.05 0.11 0.53 -0.75 4.13 3.96 1r38B1 VAL 158 HB -0.08 0.16 0.18 -0.04 2.12 2.34 1r38B1 VAL 158 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 1r38B1 VAL 158 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 1r38B1 ALA 159 H -0.05 0.35 -0.11 -0.55 8.40 8.04 1r38B1 ALA 159 HA -0.02 0.07 0.46 -0.75 4.34 4.09 1r38B1 ALA 159 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 1r38B1 ALA 160 H -0.04 0.30 -0.26 -0.55 8.40 7.86 1r38B1 ALA 160 HA -0.03 0.07 0.51 -0.75 4.34 4.14 1r38B1 ALA 160 HB3 -0.03 -0.03 0.09 -0.04 1.41 1.40 1r38B1 GLY 161 H -0.04 0.34 -0.74 -0.55 8.43 7.44 1r38B1 GLY 161 HA2 -0.06 0.13 0.28 -0.51 4.01 3.85 1r38B1 GLY 161 HA3 -0.05 0.04 0.43 -0.51 4.01 3.93 1r38B1 LYS 162 H -0.04 0.37 -0.08 -0.55 8.42 8.12 1r38B1 LYS 162 HA 0.01 0.31 0.79 -0.75 4.32 4.67 1r38B1 LYS 162 HB2 -0.07 -0.00 0.05 -0.04 1.87 1.81 1r38B1 LYS 162 HB3 -0.10 -0.12 0.06 -0.04 1.79 1.59 1r38B1 LYS 162 HG2 -0.04 0.15 0.01 -0.04 1.46 1.54 1r38B1 LYS 162 HG3 -0.04 0.06 -0.11 -0.04 1.46 1.32 1r38B1 LYS 162 HD2 -0.06 -0.07 -0.01 -0.04 1.69 1.50 1r38B1 LYS 162 HD3 -0.08 -0.07 -0.04 -0.04 1.68 1.45 1r38B1 LYS 162 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 1r38B1 LYS 162 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.93 1r38B1 ILE 163 H -0.05 0.29 -0.10 -0.55 8.25 7.84 1r38B1 ILE 163 HA -0.02 0.22 0.84 -0.75 4.18 4.47 1r38B1 ILE 163 HB -0.05 -0.00 -0.24 -0.04 1.89 1.55 1r38B1 ILE 163 HG12 -0.19 0.05 -0.28 -0.04 1.49 1.03 1r38B1 ILE 163 HG13 -0.10 -0.09 -0.61 -0.04 1.21 0.37 1r38B1 ILE 163 HG23 0.03 -0.03 -0.26 -0.04 0.93 0.63 1r38B1 ILE 163 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1r38B1 LYS 164 H -0.05 0.39 0.14 -0.55 8.42 8.35 1r38B1 LYS 164 HA -0.14 0.13 0.65 -0.75 4.32 4.21 1r38B1 LYS 164 HB2 -0.21 -0.03 0.28 -0.04 1.87 1.87 1r38B1 LYS 164 HB3 -0.40 0.04 0.09 -0.04 1.79 1.49 1r38B1 LYS 164 HG2 -0.55 -0.02 0.00 -0.04 1.46 0.85 1r38B1 LYS 164 HG3 -0.99 -0.00 0.02 -0.04 1.46 0.45 1r38B1 LYS 164 HD2 -0.32 0.06 -0.17 -0.04 1.69 1.22 1r38B1 LYS 164 HD3 -0.53 -0.02 -0.20 -0.04 1.68 0.89 1r38B1 LYS 164 HE2 -0.70 -0.02 -0.06 -0.04 2.99 2.16 1r38B1 LYS 164 HE3 -0.34 -0.01 -0.03 -0.04 2.99 2.57 1r38B1 SER 165 H -0.01 0.44 0.20 -0.55 8.46 8.54 1r38B1 SER 165 HA 0.10 0.18 0.87 -0.75 4.49 4.88 1r38B1 SER 165 HB2 0.17 -0.00 0.07 -0.04 3.95 4.15 1r38B1 SER 165 HB3 0.17 -0.05 0.06 -0.04 3.93 4.06 1r38B1 ILE 166 H 0.09 0.23 0.18 -0.55 8.25 8.20 1r38B1 ILE 166 HA 0.07 0.23 1.10 -0.75 4.18 4.82 1r38B1 ILE 166 HB -0.48 0.02 0.07 -0.04 1.89 1.45 1r38B1 ILE 166 HG12 -0.09 0.00 0.00 -0.04 1.49 1.36 1r38B1 ILE 166 HG13 0.03 -0.00 -0.06 -0.04 1.21 1.14 1r38B1 ILE 166 HG23 -0.14 0.00 -0.21 -0.04 0.93 0.53 1r38B1 ILE 166 HD13 -0.99 0.01 -0.15 -0.04 0.88 -0.30 1r38B1 GLY 167 H 0.15 0.53 0.35 -0.55 8.43 8.91 1r38B1 GLY 167 HA2 0.32 0.05 0.66 -0.51 4.01 4.53 1r38B1 GLY 167 HA3 0.13 0.04 0.38 -0.51 4.01 4.06 1r38B1 VAL 168 H -0.08 0.83 0.38 -0.55 8.24 8.82 1r38B1 VAL 168 HA -0.16 -0.03 1.09 -0.75 4.13 4.27 1r38B1 VAL 168 HB -1.56 0.04 0.01 -0.04 2.12 0.56 1r38B1 VAL 168 HG13 -0.66 -0.02 -0.18 -0.04 0.97 0.07 1r38B1 VAL 168 HG23 -0.51 0.01 -0.04 -0.04 0.95 0.36 1r38B1 SER 169 H -0.08 0.60 0.23 -0.55 8.46 8.67 1r38B1 SER 169 HA 0.04 0.12 1.04 -0.75 4.49 4.94 1r38B1 SER 169 HB2 0.00 -0.12 -0.13 -0.04 3.95 3.67 1r38B1 SER 169 HB3 -0.05 0.14 0.14 -0.04 3.93 4.12 1r38B1 ASN 170 H 0.16 0.58 0.31 -0.55 8.53 9.04 1r38B1 ASN 170 HA 0.31 -0.04 0.35 -0.75 4.76 4.63 1r38B1 ASN 170 HB2 -0.18 0.26 0.00 -0.04 2.88 2.93 1r38B1 ASN 170 HB3 0.26 -0.10 0.24 -0.04 2.79 3.14 1r38B1 ASN 170 HD21 -0.50 -0.13 -0.05 -0.04 7.03 6.30 1r38B1 ASN 170 HD22 -1.20 0.60 0.01 -0.04 7.74 7.11 1r38B1 PHE 171 H 0.31 0.11 -0.30 -0.55 8.34 7.90 1r38B1 PHE 171 HA -0.01 0.20 0.82 -0.75 4.62 4.87 1r38B1 PHE 171 HB2 0.00 -0.03 -0.11 -0.04 3.15 2.98 1r38B1 PHE 171 HB3 -0.01 0.03 -0.13 -0.04 3.06 2.90 1r38B1 PHE 171 HD2 -0.04 0.11 -0.39 -0.04 7.28 6.93 1r38B1 PHE 171 HE2 -0.03 0.00 -0.17 -0.04 7.38 7.13 1r38B1 PHE 171 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.21 1r38B1 PRO 172 HA 0.13 0.14 0.59 -0.51 4.44 4.79 1r38B1 PRO 172 HB2 0.00 -0.11 0.10 -0.04 2.28 2.23 1r38B1 PRO 172 HB3 0.13 0.10 0.12 -0.04 2.02 2.33 1r38B1 PRO 172 HG2 -0.12 -0.18 0.11 -0.04 2.03 1.80 1r38B1 PRO 172 HG3 -0.16 0.41 0.20 -0.04 2.03 2.44 1r38B1 PRO 172 HD2 -0.24 0.09 0.30 -0.04 3.68 3.79 1r38B1 PRO 172 HD3 -0.13 0.25 0.03 -0.04 3.65 3.76 1r38B1 GLY 173 H 0.01 0.16 0.13 -0.55 8.43 8.19 1r38B1 GLY 173 HA2 -0.03 0.14 0.31 -0.51 4.01 3.92 1r38B1 GLY 173 HA3 -0.12 0.08 0.33 -0.51 4.01 3.80 1r38B1 ALA 174 H -0.09 0.12 -0.09 -0.55 8.40 7.80 1r38B1 ALA 174 HA -0.14 0.11 0.34 -0.75 4.34 3.90 1r38B1 ALA 174 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 1r38B1 LEU 175 H -0.07 0.15 -0.35 -0.55 8.37 7.55 1r38B1 LEU 175 HA -0.08 0.05 0.45 -0.75 4.35 4.02 1r38B1 LEU 175 HB2 -0.19 -0.03 0.10 -0.04 1.64 1.49 1r38B1 LEU 175 HB3 -0.17 0.11 0.04 -0.04 1.64 1.58 1r38B1 LEU 175 HG -0.34 -0.03 0.01 -0.04 1.64 1.23 1r38B1 LEU 175 HD13 -0.18 -0.01 0.05 -0.04 0.93 0.75 1r38B1 LEU 175 HD23 -0.81 0.01 0.08 -0.04 0.89 0.12 1r38B1 LEU 176 H 0.07 0.47 -0.13 -0.55 8.37 8.23 1r38B1 LEU 176 HA 0.15 0.02 0.40 -0.75 4.35 4.18 1r38B1 LEU 176 HB2 0.17 -0.01 -0.06 -0.04 1.64 1.70 1r38B1 LEU 176 HB3 0.14 0.05 0.04 -0.04 1.64 1.84 1r38B1 LEU 176 HG 0.23 0.04 -0.27 -0.04 1.64 1.60 1r38B1 LEU 176 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1r38B1 LEU 176 HD23 0.14 0.01 -0.11 -0.04 0.89 0.88 1r38B1 LEU 177 H -0.05 0.60 -0.13 -0.55 8.37 8.25 1r38B1 LEU 177 HA 0.09 0.07 0.35 -0.75 4.35 4.11 1r38B1 LEU 177 HB2 -0.33 0.00 0.06 -0.04 1.64 1.34 1r38B1 LEU 177 HB3 -0.13 0.07 0.13 -0.04 1.64 1.68 1r38B1 LEU 177 HG -0.05 -0.00 -0.22 -0.04 1.64 1.33 1r38B1 LEU 177 HD13 0.02 0.00 -0.01 -0.04 0.93 0.91 1r38B1 LEU 177 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 1r38B1 ASP 178 H -0.04 0.47 -0.14 -0.55 8.40 8.14 1r38B1 ASP 178 HA -0.03 0.04 0.39 -0.75 4.63 4.28 1r38B1 ASP 178 HB2 -0.04 0.07 0.15 -0.04 2.71 2.84 1r38B1 ASP 178 HB3 -0.03 0.01 0.12 -0.04 2.70 2.76 1r38B1 LEU 179 H -0.01 0.56 -0.19 -0.55 8.37 8.18 1r38B1 LEU 179 HA -0.09 -0.09 0.34 -0.75 4.35 3.76 1r38B1 LEU 179 HB2 -0.01 -0.08 0.09 -0.04 1.64 1.60 1r38B1 LEU 179 HB3 -0.12 0.16 0.16 -0.04 1.64 1.80 1r38B1 LEU 179 HG -0.69 0.09 -0.23 -0.04 1.64 0.77 1r38B1 LEU 179 HD13 -0.57 -0.04 -0.02 -0.04 0.93 0.26 1r38B1 LEU 179 HD23 -0.92 -0.01 -0.06 -0.04 0.89 -0.14 1r38B1 LEU 180 H -0.05 0.52 -0.26 -0.55 8.37 8.03 1r38B1 LEU 180 HA -0.11 0.01 0.40 -0.75 4.35 3.90 1r38B1 LEU 180 HB2 0.03 0.17 0.15 -0.04 1.64 1.95 1r38B1 LEU 180 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 1r38B1 LEU 180 HG -0.03 0.08 0.03 -0.04 1.64 1.67 1r38B1 LEU 180 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.91 1r38B1 LEU 180 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 1r38B1 ARG 181 H -0.02 0.35 -0.31 -0.55 8.46 7.92 1r38B1 ARG 181 HA 0.00 0.05 0.43 -0.75 4.34 4.07 1r38B1 ARG 181 HB2 -0.01 0.12 0.14 -0.04 1.90 2.11 1r38B1 ARG 181 HB3 -0.00 -0.08 0.05 -0.04 1.80 1.73 1r38B1 ARG 181 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 1r38B1 ARG 181 HG3 -0.00 0.20 0.07 -0.04 1.67 1.89 1r38B1 ARG 181 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.18 1r38B1 ARG 181 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1r38B1 GLY 182 H -0.03 0.27 -0.22 -0.55 8.43 7.91 1r38B1 GLY 182 HA2 0.03 0.16 0.78 -0.51 4.01 4.47 1r38B1 GLY 182 HA3 0.02 -0.14 0.27 -0.51 4.01 3.65 1r38B1 ALA 183 H -0.04 0.34 -0.15 -0.55 8.40 8.01 1r38B1 ALA 183 HA 0.22 -0.09 0.49 -0.75 4.34 4.21 1r38B1 ALA 183 HB3 -0.08 0.07 -0.07 -0.04 1.41 1.29 1r38B1 THR 184 H 0.25 0.01 0.16 -0.55 8.28 8.15 1r38B1 THR 184 HA 0.08 0.19 0.69 -0.75 4.39 4.60 1r38B1 THR 184 HB 0.10 -0.08 0.12 -0.04 4.32 4.42 1r38B1 THR 184 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.19 1r38B1 ILE 185 H 0.27 0.00 0.06 -0.55 8.25 8.03 1r38B1 ILE 185 HA 0.12 0.18 0.73 -0.75 4.18 4.46 1r38B1 ILE 185 HB 0.13 -0.11 0.13 -0.04 1.89 2.01 1r38B1 ILE 185 HG12 0.05 0.10 0.01 -0.04 1.49 1.61 1r38B1 ILE 185 HG13 0.05 -0.10 -0.05 -0.04 1.21 1.07 1r38B1 ILE 185 HG23 0.15 0.03 -0.13 -0.04 0.93 0.93 1r38B1 ILE 185 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.84 1r38B1 LYS 186 H 0.12 0.18 -0.03 -0.55 8.42 8.14 1r38B1 LYS 186 HA 0.06 0.08 0.34 -0.75 4.32 4.05 1r38B1 LYS 186 HB2 0.04 -0.03 -0.04 -0.04 1.87 1.80 1r38B1 LYS 186 HB3 -0.00 0.09 -0.05 -0.04 1.79 1.78 1r38B1 LYS 186 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1r38B1 LYS 186 HG3 0.00 0.03 -0.01 -0.04 1.46 1.45 1r38B1 LYS 186 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1r38B1 LYS 186 HD3 0.02 -0.04 -0.17 -0.04 1.68 1.45 1r38B1 LYS 186 HE2 0.03 0.02 -0.05 -0.04 2.99 2.94 1r38B1 LYS 186 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1r38B1 PRO 187 HA 0.45 0.06 0.42 -0.51 4.44 4.86 1r38B1 PRO 187 HB2 -0.18 0.03 0.01 -0.04 2.28 2.10 1r38B1 PRO 187 HB3 -0.69 -0.05 0.02 -0.04 2.02 1.25 1r38B1 PRO 187 HG2 -0.18 0.07 0.04 -0.04 2.03 1.91 1r38B1 PRO 187 HG3 -0.45 -0.02 -0.00 -0.04 2.03 1.51 1r38B1 PRO 187 HD2 -0.18 0.12 0.13 -0.04 3.68 3.71 1r38B1 PRO 187 HD3 -0.65 0.10 0.08 -0.04 3.65 3.14 1r38B1 ALA 188 H 0.22 0.53 0.44 -0.55 8.40 9.05 1r38B1 ALA 188 HA 0.06 0.14 0.57 -0.75 4.34 4.35 1r38B1 ALA 188 HB3 0.12 -0.02 0.14 -0.04 1.41 1.61 1r38B1 VAL 189 H 0.08 0.08 -0.01 -0.55 8.24 7.84 1r38B1 VAL 189 HA 0.01 0.41 0.89 -0.75 4.13 4.68 1r38B1 VAL 189 HB 0.09 -0.14 -0.15 -0.04 2.12 1.87 1r38B1 VAL 189 HG13 0.04 0.00 -0.37 -0.04 0.97 0.60 1r38B1 VAL 189 HG23 0.08 -0.00 -0.33 -0.04 0.95 0.66 1r38B1 LEU 190 H -0.02 0.82 0.19 -0.55 8.37 8.82 1r38B1 LEU 190 HA -0.05 0.25 0.87 -0.75 4.35 4.67 1r38B1 LEU 190 HB2 -0.04 0.01 -0.10 -0.04 1.64 1.47 1r38B1 LEU 190 HB3 -0.03 0.07 -0.01 -0.04 1.64 1.62 1r38B1 LEU 190 HG 0.00 -0.06 -0.39 -0.04 1.64 1.15 1r38B1 LEU 190 HD13 0.04 0.02 -0.11 -0.04 0.93 0.85 1r38B1 LEU 190 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.74 1r38B1 GLN 191 H 0.02 0.55 0.32 -0.55 8.47 8.81 1r38B1 GLN 191 HA 0.06 0.40 1.07 -0.75 4.36 5.14 1r38B1 GLN 191 HB2 0.09 0.01 -0.11 -0.04 2.15 2.09 1r38B1 GLN 191 HB3 0.10 -0.09 0.06 -0.04 2.02 2.05 1r38B1 GLN 191 HG2 0.41 -0.11 -0.36 -0.04 2.40 2.30 1r38B1 GLN 191 HG3 0.20 0.20 -0.25 -0.04 2.39 2.51 1r38B1 GLN 191 HE21 0.11 -0.03 -0.21 -0.04 6.97 6.80 1r38B1 GLN 191 HE22 0.11 0.05 -0.21 -0.04 7.69 7.59 1r38B1 VAL 192 H 0.01 0.57 0.26 -0.55 8.24 8.53 1r38B1 VAL 192 HA 0.05 0.05 0.89 -0.75 4.13 4.36 1r38B1 VAL 192 HB -0.08 0.02 0.04 -0.04 2.12 2.06 1r38B1 VAL 192 HG13 0.09 -0.03 -0.25 -0.04 0.97 0.73 1r38B1 VAL 192 HG23 -0.08 0.03 -0.18 -0.04 0.95 0.69 1r38B1 GLU 193 H -0.56 0.08 0.14 -0.55 8.60 7.71 1r38B1 GLU 193 HA -1.00 0.12 0.47 -0.75 4.29 3.13 1r38B1 GLU 193 HB2 -0.33 -0.03 0.14 -0.04 2.09 1.82 1r38B1 GLU 193 HB3 -0.27 0.01 0.14 -0.04 1.99 1.83 1r38B1 GLU 193 HG2 -0.04 0.08 -0.14 -0.04 2.34 2.20 1r38B1 GLU 193 HG3 0.25 0.06 0.02 -0.04 2.34 2.63 1r38B1 HIS 194 H 0.00 0.49 0.22 -0.55 8.41 8.58 1r38B1 HIS 194 HA -0.17 0.25 0.78 -0.75 4.63 4.74 1r38B1 HIS 194 HB2 -0.10 0.07 -0.30 -0.04 3.26 2.89 1r38B1 HIS 194 HB3 -0.02 -0.11 0.12 -0.04 3.20 3.15 1r38B1 HIS 194 HD2 -0.09 -0.04 -0.11 -0.04 6.97 6.70 1r38B1 HIS 194 HE1 -0.10 0.11 0.02 -0.04 7.75 7.74 1r38B1 HIS 195 H -0.46 0.50 0.17 -0.55 8.41 8.07 1r38B1 HIS 195 HA 0.03 0.23 0.57 -0.75 4.63 4.70 1r38B1 HIS 195 HB2 -0.12 0.01 0.10 -0.04 3.26 3.21 1r38B1 HIS 195 HB3 0.04 0.19 0.02 -0.04 3.20 3.40 1r38B1 HIS 195 HD2 0.20 0.17 -0.06 -0.04 6.97 7.24 1r38B1 HIS 195 HE1 0.09 0.23 -0.12 -0.04 7.75 7.91 1r38B1 PRO 196 HA -0.55 0.11 0.31 -0.51 4.44 3.81 1r38B1 PRO 196 HB2 -0.71 -0.01 0.02 -0.04 2.28 1.54 1r38B1 PRO 196 HB3 -0.70 0.10 0.08 -0.04 2.02 1.47 1r38B1 PRO 196 HG2 -0.82 0.02 0.07 -0.04 2.03 1.26 1r38B1 PRO 196 HG3 -2.01 0.09 0.03 -0.04 2.03 0.10 1r38B1 PRO 196 HD2 -0.41 0.07 0.19 -0.04 3.68 3.49 1r38B1 PRO 196 HD3 -0.53 0.24 0.22 -0.04 3.65 3.54 1r38B1 TYR 197 H 0.32 0.05 -0.40 -0.55 8.29 7.71 1r38B1 TYR 197 HA -0.01 0.45 0.72 -0.75 4.56 4.96 1r38B1 TYR 197 HB2 0.30 -0.01 0.01 -0.04 3.06 3.32 1r38B1 TYR 197 HB3 0.05 -0.06 0.14 -0.04 2.98 3.07 1r38B1 TYR 197 HD2 0.07 0.13 0.00 -0.04 7.15 7.31 1r38B1 TYR 197 HE2 0.03 0.02 -0.03 -0.04 6.85 6.84 1r38B1 LEU 198 H -0.13 0.50 -0.30 -0.55 8.37 7.90 1r38B1 LEU 198 HA -0.07 -0.05 0.73 -0.75 4.35 4.21 1r38B1 LEU 198 HB2 -0.18 0.25 -0.22 -0.04 1.64 1.45 1r38B1 LEU 198 HB3 -0.68 -0.05 0.08 -0.04 1.64 0.95 1r38B1 LEU 198 HG -0.17 0.04 -0.15 -0.04 1.64 1.32 1r38B1 LEU 198 HD13 -0.16 -0.02 -0.22 -0.04 0.93 0.49 1r38B1 LEU 198 HD23 -0.26 -0.01 -0.10 -0.04 0.89 0.48 1r38B1 GLN 199 H 0.03 0.07 -0.01 -0.55 8.47 8.00 1r38B1 GLN 199 HA 0.14 0.22 0.60 -0.75 4.36 4.57 1r38B1 GLN 199 HB2 0.13 -0.04 0.08 -0.04 2.15 2.28 1r38B1 GLN 199 HB3 0.27 0.04 -0.00 -0.04 2.02 2.28 1r38B1 GLN 199 HG2 0.33 0.04 -0.20 -0.04 2.40 2.52 1r38B1 GLN 199 HG3 0.08 -0.02 -0.10 -0.04 2.39 2.31 1r38B1 GLN 199 HE21 0.03 0.13 -0.05 -0.04 6.97 7.03 1r38B1 GLN 199 HE22 -0.05 0.42 0.10 -0.04 7.69 8.12 1r38B1 GLN 200 H 0.02 0.01 -0.01 -0.55 8.47 7.95 1r38B1 GLN 200 HA 0.01 -0.01 0.33 -0.75 4.36 3.93 1r38B1 GLN 200 HB2 0.02 0.23 -0.20 -0.04 2.15 2.16 1r38B1 GLN 200 HB3 -0.01 -0.13 0.16 -0.04 2.02 2.00 1r38B1 GLN 200 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.32 1r38B1 GLN 200 HG3 -0.05 -0.01 -0.25 -0.04 2.39 2.04 1r38B1 GLN 200 HE21 -0.11 -0.05 -0.04 -0.04 6.97 6.72 1r38B1 GLN 200 HE22 -0.06 0.17 -0.09 -0.04 7.69 7.67 1r38B1 PRO 201 HA -0.01 0.18 0.42 -0.51 4.44 4.52 1r38B1 PRO 201 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 1r38B1 PRO 201 HB3 0.03 0.10 0.04 -0.04 2.02 2.15 1r38B1 PRO 201 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 1r38B1 PRO 201 HG3 0.04 0.11 0.02 -0.04 2.03 2.16 1r38B1 PRO 201 HD2 0.03 0.02 0.10 -0.04 3.68 3.78 1r38B1 PRO 201 HD3 0.08 0.09 -0.19 -0.04 3.65 3.58 1r38B1 LYS 202 H 0.00 0.09 -0.20 -0.55 8.42 7.76 1r38B1 LYS 202 HA 0.01 0.14 0.46 -0.75 4.32 4.17 1r38B1 LYS 202 HB2 -0.00 -0.04 0.04 -0.04 1.87 1.83 1r38B1 LYS 202 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 1r38B1 LYS 202 HG2 0.00 0.06 -0.00 -0.04 1.46 1.48 1r38B1 LYS 202 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1r38B1 LYS 202 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1r38B1 LYS 202 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1r38B1 LYS 202 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1r38B1 LYS 202 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1r38B1 LEU 203 H 0.01 0.12 -0.19 -0.55 8.37 7.75 1r38B1 LEU 203 HA 0.07 0.01 0.44 -0.75 4.35 4.12 1r38B1 LEU 203 HB2 0.02 -0.12 0.11 -0.04 1.64 1.61 1r38B1 LEU 203 HB3 -0.00 0.22 0.15 -0.04 1.64 1.97 1r38B1 LEU 203 HG 0.03 0.08 -0.26 -0.04 1.64 1.45 1r38B1 LEU 203 HD13 0.09 -0.04 -0.00 -0.04 0.93 0.94 1r38B1 LEU 203 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1r38B1 ILE 204 H -0.04 0.42 -0.11 -0.55 8.25 7.98 1r38B1 ILE 204 HA -0.10 0.03 0.29 -0.75 4.18 3.64 1r38B1 ILE 204 HB -0.10 0.05 0.13 -0.04 1.89 1.93 1r38B1 ILE 204 HG12 -0.12 0.16 0.08 -0.04 1.49 1.57 1r38B1 ILE 204 HG13 -0.23 0.03 -0.01 -0.04 1.21 0.96 1r38B1 ILE 204 HG23 -0.19 0.01 -0.12 -0.04 0.93 0.58 1r38B1 ILE 204 HD13 -0.46 -0.01 -0.05 -0.04 0.88 0.32 1r38B1 GLU 205 H -0.03 0.52 -0.16 -0.55 8.60 8.39 1r38B1 GLU 205 HA -0.07 0.05 0.40 -0.75 4.29 3.92 1r38B1 GLU 205 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1r38B1 GLU 205 HB3 0.01 -0.01 0.16 -0.04 1.99 2.11 1r38B1 GLU 205 HG2 -0.02 -0.00 -0.11 -0.04 2.34 2.17 1r38B1 GLU 205 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 1r38B1 PHE 206 H 0.13 0.57 -0.10 -0.55 8.34 8.39 1r38B1 PHE 206 HA -0.04 0.00 0.35 -0.75 4.62 4.18 1r38B1 PHE 206 HB2 -0.03 -0.05 0.11 -0.04 3.15 3.13 1r38B1 PHE 206 HB3 -0.04 0.06 0.19 -0.04 3.06 3.24 1r38B1 PHE 206 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.15 1r38B1 PHE 206 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.19 1r38B1 PHE 206 HZ -0.04 0.03 -0.08 -0.04 7.32 7.20 1r38B1 ALA 207 H 0.02 0.56 -0.10 -0.55 8.40 8.33 1r38B1 ALA 207 HA -0.44 -0.02 0.32 -0.75 4.34 3.44 1r38B1 ALA 207 HB3 -0.05 0.00 -0.00 -0.04 1.41 1.32 1r38B1 GLN 208 H -0.14 0.56 -0.07 -0.55 8.47 8.27 1r38B1 GLN 208 HA -0.12 0.18 0.42 -0.75 4.36 4.08 1r38B1 GLN 208 HB2 -0.11 0.01 0.14 -0.04 2.15 2.15 1r38B1 GLN 208 HB3 -0.10 -0.04 0.04 -0.04 2.02 1.87 1r38B1 GLN 208 HG2 -0.11 -0.01 0.07 -0.04 2.40 2.31 1r38B1 GLN 208 HG3 -0.12 0.20 0.13 -0.04 2.39 2.56 1r38B1 GLN 208 HE21 -0.13 0.43 0.06 -0.04 6.97 7.28 1r38B1 GLN 208 HE22 -0.12 -0.06 -0.02 -0.04 7.69 7.45 1r38B1 LYS 209 H -0.17 0.58 -0.10 -0.55 8.42 8.17 1r38B1 LYS 209 HA -0.11 0.01 0.42 -0.75 4.32 3.89 1r38B1 LYS 209 HB2 -0.09 -0.00 0.13 -0.04 1.87 1.87 1r38B1 LYS 209 HB3 -0.16 0.09 0.13 -0.04 1.79 1.80 1r38B1 LYS 209 HG2 -0.09 0.01 -0.02 -0.04 1.46 1.32 1r38B1 LYS 209 HG3 -0.06 -0.04 0.07 -0.04 1.46 1.39 1r38B1 LYS 209 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1r38B1 LYS 209 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.59 1r38B1 LYS 209 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 1r38B1 LYS 209 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1r38B1 ALA 210 H -0.39 0.42 -0.34 -0.55 8.40 7.55 1r38B1 ALA 210 HA -0.21 0.03 0.52 -0.75 4.34 3.93 1r38B1 ALA 210 HB3 -0.52 -0.03 0.09 -0.04 1.41 0.91 1r38B1 GLY 211 H -0.15 0.48 -0.71 -0.55 8.43 7.50 1r38B1 GLY 211 HA2 -0.08 0.03 0.28 -0.51 4.01 3.73 1r38B1 GLY 211 HA3 -0.07 0.01 0.48 -0.51 4.01 3.92 1r38B1 VAL 212 H -0.15 0.54 -0.16 -0.55 8.24 7.93 1r38B1 VAL 212 HA -0.05 0.15 0.62 -0.75 4.13 4.10 1r38B1 VAL 212 HB -0.12 -0.09 -0.05 -0.04 2.12 1.81 1r38B1 VAL 212 HG13 -0.05 -0.01 -0.46 -0.04 0.97 0.41 1r38B1 VAL 212 HG23 -0.11 0.04 -0.15 -0.04 0.95 0.68 1r38B1 THR 213 H -0.02 0.48 0.22 -0.55 8.28 8.41 1r38B1 THR 213 HA -0.06 0.11 0.51 -0.75 4.39 4.20 1r38B1 THR 213 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 1r38B1 THR 213 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 1r38B1 ILE 214 H -0.07 0.24 0.21 -0.55 8.25 8.08 1r38B1 ILE 214 HA -0.05 0.25 0.90 -0.75 4.18 4.52 1r38B1 ILE 214 HB -0.13 0.01 0.12 -0.04 1.89 1.85 1r38B1 ILE 214 HG12 -0.11 0.10 -0.01 -0.04 1.49 1.43 1r38B1 ILE 214 HG13 -0.17 -0.04 0.00 -0.04 1.21 0.97 1r38B1 ILE 214 HG23 -0.18 -0.02 -0.26 -0.04 0.93 0.44 1r38B1 ILE 214 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.63 1r38B1 THR 215 H -0.01 0.52 0.27 -0.55 8.28 8.52 1r38B1 THR 215 HA 0.00 0.24 0.89 -0.75 4.39 4.77 1r38B1 THR 215 HB 0.06 -0.13 -0.04 -0.04 4.32 4.16 1r38B1 THR 215 HG23 0.08 0.01 -0.35 -0.04 1.22 0.92 1r38B1 ALA 216 H 0.04 0.75 0.18 -0.55 8.40 8.83 1r38B1 ALA 216 HA 0.04 0.25 0.83 -0.75 4.34 4.71 1r38B1 ALA 216 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 1r38B1 TYR 217 H -0.00 0.49 0.24 -0.55 8.29 8.46 1r38B1 TYR 217 HA 0.10 0.16 0.76 -0.75 4.56 4.82 1r38B1 TYR 217 HB2 0.14 -0.06 0.01 -0.04 3.06 3.11 1r38B1 TYR 217 HB3 0.10 0.10 -0.24 -0.04 2.98 2.90 1r38B1 TYR 217 HD2 0.19 0.04 -0.45 -0.04 7.15 6.89 1r38B1 TYR 217 HE2 0.21 0.02 -0.08 -0.04 6.85 6.96 1r38B1 SER 218 H 0.34 0.18 0.09 -0.55 8.46 8.52 1r38B1 SER 218 HA 0.31 -0.02 0.33 -0.75 4.49 4.36 1r38B1 SER 218 HB2 0.61 0.13 0.00 -0.04 3.95 4.66 1r38B1 SER 218 HB3 0.64 0.08 0.18 -0.04 3.93 4.78 1r38B1 SER 219 H 0.01 0.10 -0.16 -0.55 8.46 7.86 1r38B1 SER 219 HA 0.11 0.44 0.45 -0.75 4.49 4.73 1r38B1 SER 219 HB2 -0.48 -0.10 0.01 -0.04 3.95 3.34 1r38B1 SER 219 HB3 -0.21 0.08 -0.01 -0.04 3.93 3.76 1r38B1 PHE 220 H 0.02 -0.04 -0.51 -0.55 8.34 7.25 1r38B1 PHE 220 HA -0.15 0.23 0.77 -0.75 4.62 4.71 1r38B1 PHE 220 HB2 0.13 -0.05 0.02 -0.04 3.15 3.22 1r38B1 PHE 220 HB3 0.14 -0.06 0.15 -0.04 3.06 3.24 1r38B1 PHE 220 HD2 -0.00 0.05 -0.05 -0.04 7.28 7.24 1r38B1 PHE 220 HE2 0.08 0.11 -0.00 -0.04 7.38 7.53 1r38B1 PHE 220 HZ 0.13 0.08 -0.04 -0.04 7.32 7.45 1r38B1 GLY 221 H 0.10 0.65 -0.41 -0.55 8.43 8.23 1r38B1 GLY 221 HA2 -0.61 0.09 0.29 -0.51 4.01 3.26 1r38B1 GLY 221 HA3 -0.23 0.08 0.34 -0.51 4.01 3.69 1r38B1 PRO 222 HA -1.03 0.01 0.42 -0.51 4.44 3.33 1r38B1 PRO 222 HB2 -0.21 0.15 0.02 -0.04 2.28 2.20 1r38B1 PRO 222 HB3 -0.74 0.03 0.09 -0.04 2.02 1.36 1r38B1 PRO 222 HG2 0.00 -0.06 0.06 -0.04 2.03 1.99 1r38B1 PRO 222 HG3 0.12 0.23 -0.08 -0.04 2.03 2.26 1r38B1 PRO 222 HD2 -0.01 0.13 0.27 -0.04 3.68 4.03 1r38B1 PRO 222 HD3 0.22 0.13 0.14 -0.04 3.65 4.10 1r38B1 GLN 223 H 0.05 0.39 -0.25 -0.55 8.47 8.12 1r38B1 GLN 223 HA 0.07 0.07 0.31 -0.75 4.36 4.05 1r38B1 GLN 223 HB2 0.28 0.10 0.14 -0.04 2.15 2.64 1r38B1 GLN 223 HB3 0.26 -0.08 0.01 -0.04 2.02 2.17 1r38B1 GLN 223 HG2 0.21 0.00 0.01 -0.04 2.40 2.58 1r38B1 GLN 223 HG3 0.07 0.02 -0.13 -0.04 2.39 2.31 1r38B1 GLN 223 HE21 0.11 0.02 0.04 -0.04 6.97 7.10 1r38B1 GLN 223 HE22 0.47 -0.05 0.06 -0.04 7.69 8.13 1r38B1 SER 224 H 0.15 0.17 -0.22 -0.55 8.46 8.01 1r38B1 SER 224 HA -0.13 0.09 0.37 -0.75 4.49 4.07 1r38B1 SER 224 HB2 0.02 -0.03 0.06 -0.04 3.95 3.95 1r38B1 SER 224 HB3 -0.04 0.04 0.00 -0.04 3.93 3.90 1r38B1 PHE 225 H 0.23 0.30 -0.47 -0.55 8.34 7.85 1r38B1 PHE 225 HA -0.03 0.14 0.64 -0.75 4.62 4.62 1r38B1 PHE 225 HB2 -0.10 0.12 0.05 -0.04 3.15 3.18 1r38B1 PHE 225 HB3 0.10 -0.06 0.06 -0.04 3.06 3.13 1r38B1 PHE 225 HD2 0.15 0.05 -0.05 -0.04 7.28 7.39 1r38B1 PHE 225 HE2 0.50 0.03 -0.11 -0.04 7.38 7.76 1r38B1 PHE 225 HZ 0.60 -0.03 -0.14 -0.04 7.32 7.71 1r38B1 VAL 226 H 0.03 0.45 -0.09 -0.55 8.24 8.08 1r38B1 VAL 226 HA 0.06 0.05 0.40 -0.75 4.13 3.89 1r38B1 VAL 226 HB 0.02 0.01 0.03 -0.04 2.12 2.13 1r38B1 VAL 226 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 1r38B1 VAL 226 HG23 -0.01 0.08 0.01 -0.04 0.95 0.99 1r38B1 GLU 227 H -0.07 0.24 -0.24 -0.55 8.60 7.98 1r38B1 GLU 227 HA -0.04 0.10 0.37 -0.75 4.29 3.97 1r38B1 GLU 227 HB2 -0.09 0.00 0.10 -0.04 2.09 2.06 1r38B1 GLU 227 HB3 -0.09 -0.01 0.08 -0.04 1.99 1.92 1r38B1 GLU 227 HG2 -0.21 0.04 -0.04 -0.04 2.34 2.09 1r38B1 GLU 227 HG3 -0.19 -0.01 -0.24 -0.04 2.34 1.85 1r38B1 MET 228 H -0.02 0.23 -0.63 -0.55 8.47 7.50 1r38B1 MET 228 HA -0.02 0.15 0.64 -0.75 4.52 4.53 1r38B1 MET 228 HB2 0.12 0.06 0.05 -0.04 2.15 2.34 1r38B1 MET 228 HB3 0.08 -0.02 0.12 -0.04 2.03 2.18 1r38B1 MET 228 HG2 -0.17 0.01 -0.04 -0.04 2.63 2.38 1r38B1 MET 228 HG3 -0.22 -0.01 -0.03 -0.04 2.56 2.26 1r38B1 MET 228 HE3 0.29 -0.00 -0.03 -0.04 2.10 2.32 1r38B1 ASN 229 H 0.03 0.45 -0.47 -0.55 8.53 7.98 1r38B1 ASN 229 HA 0.05 0.07 0.26 -0.75 4.76 4.38 1r38B1 ASN 229 HB2 0.03 0.00 -0.33 -0.04 2.88 2.55 1r38B1 ASN 229 HB3 0.05 0.09 0.09 -0.04 2.79 2.99 1r38B1 ASN 229 HD21 0.03 -0.03 0.02 -0.04 7.03 7.02 1r38B1 ASN 229 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 1r38B1 GLN 230 H 0.12 0.23 -0.24 -0.55 8.47 8.05 1r38B1 GLN 230 HA 0.16 0.13 0.55 -0.75 4.36 4.44 1r38B1 GLN 230 HB2 0.28 0.11 0.04 -0.04 2.15 2.53 1r38B1 GLN 230 HB3 0.22 -0.09 0.05 -0.04 2.02 2.17 1r38B1 GLN 230 HG2 0.19 -0.21 -0.13 -0.04 2.40 2.21 1r38B1 GLN 230 HG3 0.25 0.10 0.05 -0.04 2.39 2.75 1r38B1 GLN 230 HE21 0.18 0.32 0.15 -0.04 6.97 7.58 1r38B1 GLN 230 HE22 0.39 0.00 0.06 -0.04 7.69 8.10 1r38B1 GLY 231 H 0.12 0.22 0.19 -0.55 8.43 8.41 1r38B1 GLY 231 HA2 0.08 0.10 0.29 -0.51 4.01 3.96 1r38B1 GLY 231 HA3 0.09 0.07 0.32 -0.51 4.01 3.98 1r38B1 ARG 232 H 0.14 0.09 -0.12 -0.55 8.46 8.01 1r38B1 ARG 232 HA 0.11 0.11 0.31 -0.75 4.34 4.11 1r38B1 ARG 232 HB2 0.13 0.02 0.08 -0.04 1.90 2.08 1r38B1 ARG 232 HB3 0.23 -0.08 0.05 -0.04 1.80 1.96 1r38B1 ARG 232 HG2 0.24 -0.01 -0.29 -0.04 1.67 1.57 1r38B1 ARG 232 HG3 0.06 0.03 -0.05 -0.04 1.67 1.67 1r38B1 ARG 232 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 1r38B1 ARG 232 HD3 -0.14 -0.03 -0.11 -0.04 3.22 2.89 1r38B1 ALA 233 H 0.19 0.06 -0.22 -0.55 8.40 7.88 1r38B1 ALA 233 HA -0.05 0.01 0.34 -0.75 4.34 3.88 1r38B1 ALA 233 HB3 -0.04 0.04 -0.02 -0.04 1.41 1.35 1r38B1 LEU 234 H 0.08 0.48 -0.25 -0.55 8.37 8.13 1r38B1 LEU 234 HA 0.04 -0.02 0.33 -0.75 4.35 3.95 1r38B1 LEU 234 HB2 0.06 0.09 0.05 -0.04 1.64 1.80 1r38B1 LEU 234 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1r38B1 LEU 234 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 1r38B1 LEU 234 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1r38B1 LEU 234 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 1r38B1 ASN 235 H 0.07 0.53 -0.19 -0.55 8.53 8.39 1r38B1 ASN 235 HA 0.03 0.02 0.48 -0.75 4.76 4.54 1r38B1 ASN 235 HB2 0.05 0.07 0.07 -0.04 2.88 3.03 1r38B1 ASN 235 HB3 0.03 -0.08 0.09 -0.04 2.79 2.80 1r38B1 ASN 235 HD21 0.04 -0.08 -0.07 -0.04 7.03 6.89 1r38B1 ASN 235 HD22 0.05 -0.05 -0.11 -0.04 7.74 7.59 1r38B1 THR 236 H 0.06 0.40 -0.57 -0.55 8.28 7.63 1r38B1 THR 236 HA 0.01 0.17 0.81 -0.75 4.39 4.63 1r38B1 THR 236 HB 0.09 0.00 0.12 -0.04 4.32 4.49 1r38B1 THR 236 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 1r38B1 PRO 237 HA 0.06 -0.01 0.41 -0.51 4.44 4.40 1r38B1 PRO 237 HB2 0.14 -0.02 0.09 -0.04 2.28 2.45 1r38B1 PRO 237 HB3 0.05 -0.01 0.07 -0.04 2.02 2.10 1r38B1 PRO 237 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1r38B1 PRO 237 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1r38B1 PRO 237 HD2 -0.05 0.03 0.21 -0.04 3.68 3.83 1r38B1 PRO 237 HD3 -0.00 0.38 0.34 -0.04 3.65 4.32 1r38B1 THR 238 H 0.09 0.08 0.19 -0.55 8.28 8.09 1r38B1 THR 238 HA 0.13 0.13 0.39 -0.75 4.39 4.29 1r38B1 THR 238 HB 0.22 -0.13 0.17 -0.04 4.32 4.54 1r38B1 THR 238 HG23 0.09 0.05 0.09 -0.04 1.22 1.42 1r38B1 LEU 239 H -0.06 0.17 0.22 -0.55 8.37 8.15 1r38B1 LEU 239 HA -0.11 0.16 0.57 -0.75 4.35 4.22 1r38B1 LEU 239 HB2 -0.47 -0.01 0.11 -0.04 1.64 1.23 1r38B1 LEU 239 HB3 -0.41 0.04 0.04 -0.04 1.64 1.27 1r38B1 LEU 239 HG -0.32 0.03 0.02 -0.04 1.64 1.32 1r38B1 LEU 239 HD13 -0.33 -0.00 -0.12 -0.04 0.93 0.43 1r38B1 LEU 239 HD23 -0.94 0.01 0.00 -0.04 0.89 -0.08 1r38B1 PHE 240 H -0.08 0.04 -0.04 -0.55 8.34 7.70 1r38B1 PHE 240 HA -0.05 0.09 0.42 -0.75 4.62 4.33 1r38B1 PHE 240 HB2 -0.05 -0.00 0.03 -0.04 3.15 3.09 1r38B1 PHE 240 HB3 -0.07 0.06 0.03 -0.04 3.06 3.04 1r38B1 PHE 240 HD2 -0.11 -0.03 0.04 -0.04 7.28 7.14 1r38B1 PHE 240 HE2 -0.35 -0.03 0.02 -0.04 7.38 6.98 1r38B1 PHE 240 HZ -1.50 0.02 0.01 -0.04 7.32 5.81 1r38B1 ALA 241 H 0.12 0.10 -0.47 -0.55 8.40 7.61 1r38B1 ALA 241 HA 0.06 0.24 0.79 -0.75 4.34 4.67 1r38B1 ALA 241 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 1r38B1 HIS 242 H 0.12 0.17 -0.50 -0.55 8.41 7.65 1r38B1 HIS 242 HA 0.02 0.08 0.49 -0.75 4.63 4.47 1r38B1 HIS 242 HB2 -0.02 0.21 0.19 -0.04 3.26 3.60 1r38B1 HIS 242 HB3 -0.08 -0.04 0.16 -0.04 3.20 3.20 1r38B1 HIS 242 HD2 0.18 0.12 -0.01 -0.04 6.97 7.22 1r38B1 HIS 242 HE1 -0.00 0.07 0.02 -0.04 7.75 7.79 1r38B1 ASP 243 H -0.25 0.21 0.19 -0.55 8.40 8.00 1r38B1 ASP 243 HA 0.00 0.09 0.31 -0.75 4.63 4.28 1r38B1 ASP 243 HB2 -0.09 -0.01 0.13 -0.04 2.71 2.71 1r38B1 ASP 243 HB3 -0.02 0.02 0.02 -0.04 2.70 2.69 1r38B1 THR 244 H 0.45 0.12 -0.16 -0.55 8.28 8.14 1r38B1 THR 244 HA 0.06 0.08 0.36 -0.75 4.39 4.14 1r38B1 THR 244 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 1r38B1 THR 244 HG23 -0.05 0.05 -0.24 -0.04 1.22 0.94 1r38B1 ILE 245 H 0.08 0.11 -0.21 -0.55 8.25 7.69 1r38B1 ILE 245 HA -0.07 0.05 0.39 -0.75 4.18 3.79 1r38B1 ILE 245 HB -0.04 0.21 0.12 -0.04 1.89 2.14 1r38B1 ILE 245 HG12 -0.30 -0.11 0.07 -0.04 1.49 1.12 1r38B1 ILE 245 HG13 -0.30 0.03 0.09 -0.04 1.21 0.99 1r38B1 ILE 245 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.71 1r38B1 ILE 245 HD13 -0.34 0.00 -0.04 -0.04 0.88 0.45 1r38B1 LYS 246 H 0.04 0.61 -0.16 -0.55 8.42 8.35 1r38B1 LYS 246 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1r38B1 LYS 246 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 1r38B1 LYS 246 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.69 1r38B1 LYS 246 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1r38B1 LYS 246 HG3 0.04 0.10 -0.29 -0.04 1.46 1.27 1r38B1 LYS 246 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.60 1r38B1 LYS 246 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1r38B1 LYS 246 HE2 0.01 0.12 -0.41 -0.04 2.99 2.67 1r38B1 LYS 246 HE3 0.00 -0.04 -0.12 -0.04 2.99 2.79 1r38B1 ALA 247 H 0.01 0.67 -0.12 -0.55 8.40 8.41 1r38B1 ALA 247 HA -0.02 0.02 0.41 -0.75 4.34 3.99 1r38B1 ALA 247 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1r38B1 ILE 248 H 0.00 0.47 -0.18 -0.55 8.25 7.99 1r38B1 ILE 248 HA -0.02 0.01 0.40 -0.75 4.18 3.81 1r38B1 ILE 248 HB 0.03 0.10 0.13 -0.04 1.89 2.11 1r38B1 ILE 248 HG12 0.03 -0.08 0.03 -0.04 1.49 1.43 1r38B1 ILE 248 HG13 0.00 0.14 0.08 -0.04 1.21 1.40 1r38B1 ILE 248 HG23 0.22 -0.02 -0.10 -0.04 0.93 0.99 1r38B1 ILE 248 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 1r38B1 ALA 249 H 0.01 0.47 -0.29 -0.55 8.40 8.05 1r38B1 ALA 249 HA 0.00 -0.03 0.24 -0.75 4.34 3.79 1r38B1 ALA 249 HB3 0.00 0.08 -0.07 -0.04 1.41 1.39 1r38B1 ALA 250 H -0.02 0.69 -0.05 -0.55 8.40 8.47 1r38B1 ALA 250 HA -0.03 0.01 0.41 -0.75 4.34 3.97 1r38B1 ALA 250 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1r38B1 LYS 251 H -0.10 0.61 -0.14 -0.55 8.42 8.24 1r38B1 LYS 251 HA -0.17 -0.03 0.33 -0.75 4.32 3.69 1r38B1 LYS 251 HB2 -0.20 0.14 0.17 -0.04 1.87 1.94 1r38B1 LYS 251 HB3 -0.58 0.09 0.09 -0.04 1.79 1.34 1r38B1 LYS 251 HG2 -0.32 0.01 0.07 -0.04 1.46 1.18 1r38B1 LYS 251 HG3 -0.20 -0.06 0.04 -0.04 1.46 1.20 1r38B1 LYS 251 HD2 -1.25 0.06 -0.07 -0.04 1.69 0.38 1r38B1 LYS 251 HD3 -0.33 -0.04 -0.01 -0.04 1.68 1.25 1r38B1 LYS 251 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1r38B1 LYS 251 HE3 -0.18 0.02 0.00 -0.04 2.99 2.79 1r38B1 TYR 252 H -0.10 0.35 -0.34 -0.55 8.29 7.65 1r38B1 TYR 252 HA -0.05 0.15 0.82 -0.75 4.56 4.73 1r38B1 TYR 252 HB2 -0.35 0.01 -0.02 -0.04 3.06 2.66 1r38B1 TYR 252 HB3 -0.23 -0.01 0.07 -0.04 2.98 2.77 1r38B1 TYR 252 HD2 0.02 0.10 -0.01 -0.04 7.15 7.22 1r38B1 TYR 252 HE2 0.08 -0.08 0.01 -0.04 6.85 6.82 1r38B1 ASN 253 H -0.05 0.47 -0.25 -0.55 8.53 8.16 1r38B1 ASN 253 HA -0.03 -0.03 0.36 -0.75 4.76 4.31 1r38B1 ASN 253 HB2 -0.01 -0.01 -0.07 -0.04 2.88 2.74 1r38B1 ASN 253 HB3 -0.01 0.19 0.16 -0.04 2.79 3.09 1r38B1 ASN 253 HD21 -0.00 -0.07 0.05 -0.04 7.03 6.96 1r38B1 ASN 253 HD22 0.00 0.03 0.08 -0.04 7.74 7.81 1r38B1 LYS 254 H -0.08 0.70 0.07 -0.55 8.42 8.56 1r38B1 LYS 254 HA -0.08 0.17 0.81 -0.75 4.32 4.46 1r38B1 LYS 254 HB2 -0.43 0.01 -0.13 -0.04 1.87 1.28 1r38B1 LYS 254 HB3 -0.28 -0.08 -0.04 -0.04 1.79 1.36 1r38B1 LYS 254 HG2 -1.23 -0.03 -0.11 -0.04 1.46 0.05 1r38B1 LYS 254 HG3 -0.17 -0.06 0.04 -0.04 1.46 1.22 1r38B1 LYS 254 HD2 -0.14 0.32 -0.58 -0.04 1.69 1.25 1r38B1 LYS 254 HD3 -0.39 0.04 -0.26 -0.04 1.68 1.02 1r38B1 LYS 254 HE2 0.01 -0.08 -0.15 -0.04 2.99 2.74 1r38B1 LYS 254 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1r38B1 THR 255 H 0.01 0.11 0.12 -0.55 8.28 7.97 1r38B1 THR 255 HA 0.02 0.27 0.65 -0.75 4.39 4.57 1r38B1 THR 255 HB 0.05 0.01 0.14 -0.04 4.32 4.48 1r38B1 THR 255 HG23 0.03 0.05 0.01 -0.04 1.22 1.27 1r38B1 PRO 256 HA 0.03 0.15 0.43 -0.51 4.44 4.53 1r38B1 PRO 256 HB2 0.21 -0.07 0.11 -0.04 2.28 2.48 1r38B1 PRO 256 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 1r38B1 PRO 256 HG2 0.08 0.17 0.12 -0.04 2.03 2.36 1r38B1 PRO 256 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 1r38B1 PRO 256 HD2 0.07 0.06 0.23 -0.04 3.68 4.00 1r38B1 PRO 256 HD3 0.03 0.25 0.21 -0.04 3.65 4.11 1r38B1 ALA 257 H 0.16 0.15 -0.19 -0.55 8.40 7.98 1r38B1 ALA 257 HA 0.13 0.05 0.33 -0.75 4.34 4.10 1r38B1 ALA 257 HB3 0.17 0.02 0.01 -0.04 1.41 1.57 1r38B1 GLU 258 H 0.14 0.07 -0.29 -0.55 8.60 7.98 1r38B1 GLU 258 HA 0.19 0.09 0.39 -0.75 4.29 4.21 1r38B1 GLU 258 HB2 0.13 0.07 0.11 -0.04 2.09 2.36 1r38B1 GLU 258 HB3 0.40 0.12 0.04 -0.04 1.99 2.51 1r38B1 GLU 258 HG2 0.29 0.12 0.03 -0.04 2.34 2.75 1r38B1 GLU 258 HG3 0.17 -0.15 0.04 -0.04 2.34 2.36 1r38B1 VAL 259 H 0.14 0.39 -0.30 -0.55 8.24 7.93 1r38B1 VAL 259 HA 0.42 0.06 0.39 -0.75 4.13 4.24 1r38B1 VAL 259 HB 0.05 0.12 0.13 -0.04 2.12 2.39 1r38B1 VAL 259 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.80 1r38B1 VAL 259 HG23 0.11 0.03 -0.17 -0.04 0.95 0.88 1r38B1 LEU 260 H 0.07 0.55 -0.11 -0.55 8.37 8.33 1r38B1 LEU 260 HA -0.04 0.00 0.39 -0.75 4.35 3.94 1r38B1 LEU 260 HB2 0.23 0.06 0.16 -0.04 1.64 2.05 1r38B1 LEU 260 HB3 0.08 0.06 0.04 -0.04 1.64 1.79 1r38B1 LEU 260 HG -0.14 0.14 0.04 -0.04 1.64 1.63 1r38B1 LEU 260 HD13 -0.44 -0.05 -0.15 -0.04 0.93 0.25 1r38B1 LEU 260 HD23 -0.32 0.00 0.05 -0.04 0.89 0.58 1r38B1 LEU 261 H -0.01 0.45 -0.24 -0.55 8.37 8.03 1r38B1 LEU 261 HA -0.17 0.05 0.55 -0.75 4.35 4.03 1r38B1 LEU 261 HB2 -0.89 0.07 0.12 -0.04 1.64 0.89 1r38B1 LEU 261 HB3 -1.40 0.03 0.02 -0.04 1.64 0.25 1r38B1 LEU 261 HG 0.05 0.03 0.01 -0.04 1.64 1.69 1r38B1 LEU 261 HD13 0.07 0.02 0.01 -0.04 0.93 0.99 1r38B1 LEU 261 HD23 -0.30 -0.02 0.00 -0.04 0.89 0.53 1r38B1 ARG 262 H -0.07 0.63 -0.04 -0.55 8.46 8.43 1r38B1 ARG 262 HA 0.13 0.03 0.42 -0.75 4.34 4.17 1r38B1 ARG 262 HB2 0.06 0.12 0.11 -0.04 1.90 2.15 1r38B1 ARG 262 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 1r38B1 ARG 262 HG2 -1.05 0.04 -0.04 -0.04 1.67 0.58 1r38B1 ARG 262 HG3 -0.21 -0.10 -0.17 -0.04 1.67 1.15 1r38B1 ARG 262 HD2 0.06 -0.10 0.07 -0.04 3.22 3.20 1r38B1 ARG 262 HD3 -0.07 0.04 0.02 -0.04 3.22 3.16 1r38B1 TRP 263 H 0.24 0.62 -0.22 -0.55 7.97 8.06 1r38B1 TRP 263 HA 0.01 -0.05 0.30 -0.75 4.62 4.12 1r38B1 TRP 263 HB2 -0.05 0.01 0.07 -0.04 3.23 3.23 1r38B1 TRP 263 HB3 -0.03 0.19 0.06 -0.04 3.23 3.41 1r38B1 TRP 263 HD1 -0.04 -0.06 -0.02 -0.04 7.22 7.06 1r38B1 TRP 263 HE1 0.22 -0.02 -0.06 -0.04 10.20 10.30 1r38B1 TRP 263 HE3 -0.07 0.18 -0.07 -0.04 7.59 7.59 1r38B1 TRP 263 HZ2 -0.02 -0.02 -0.13 -0.04 7.44 7.23 1r38B1 TRP 263 HZ3 -0.49 -0.00 -0.30 -0.04 7.13 6.29 1r38B1 TRP 263 HH2 -0.46 0.03 -0.37 -0.04 7.19 6.35 1r38B1 ALA 264 H 0.17 0.25 -0.51 -0.55 8.40 7.76 1r38B1 ALA 264 HA -0.34 0.05 0.55 -0.75 4.34 3.84 1r38B1 ALA 264 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1r38B1 ALA 265 H 0.04 0.51 0.13 -0.55 8.40 8.54 1r38B1 ALA 265 HA 0.05 0.29 0.43 -0.75 4.34 4.35 1r38B1 ALA 265 HB3 0.29 -0.02 0.10 -0.04 1.41 1.75 1r38B1 GLN 266 H 0.04 0.72 -0.17 -0.55 8.47 8.52 1r38B1 GLN 266 HA -0.00 0.05 0.42 -0.75 4.36 4.07 1r38B1 GLN 266 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1r38B1 GLN 266 HB3 0.21 0.04 -0.02 -0.04 2.02 2.21 1r38B1 GLN 266 HG2 0.07 -0.00 0.03 -0.04 2.40 2.46 1r38B1 GLN 266 HG3 0.00 0.01 0.11 -0.04 2.39 2.48 1r38B1 GLN 266 HE21 0.19 0.31 0.11 -0.04 6.97 7.54 1r38B1 GLN 266 HE22 0.22 -0.00 0.00 -0.04 7.69 7.87 1r38B1 ARG 267 H -0.09 0.50 -0.45 -0.55 8.46 7.86 1r38B1 ARG 267 HA -0.16 0.10 0.73 -0.75 4.34 4.26 1r38B1 ARG 267 HB2 -0.27 0.15 0.15 -0.04 1.90 1.89 1r38B1 ARG 267 HB3 -0.25 -0.08 0.18 -0.04 1.80 1.61 1r38B1 ARG 267 HG2 -0.44 -0.05 -0.01 -0.04 1.67 1.14 1r38B1 ARG 267 HG3 -0.32 0.01 -0.08 -0.04 1.67 1.23 1r38B1 ARG 267 HD2 -0.40 -0.07 0.02 -0.04 3.22 2.72 1r38B1 ARG 267 HD3 -0.69 -0.10 -0.00 -0.04 3.22 2.39 1r38B1 GLY 268 H -0.06 0.44 -0.39 -0.55 8.43 7.88 1r38B1 GLY 268 HA2 -0.06 0.03 0.27 -0.51 4.01 3.75 1r38B1 GLY 268 HA3 -0.08 0.03 0.48 -0.51 4.01 3.93 1r38B1 ILE 269 H -0.08 0.29 -0.23 -0.55 8.25 7.68 1r38B1 ILE 269 HA -0.09 0.16 0.83 -0.75 4.18 4.33 1r38B1 ILE 269 HB -0.09 -0.05 -0.11 -0.04 1.89 1.60 1r38B1 ILE 269 HG12 -0.21 -0.03 -0.10 -0.04 1.49 1.10 1r38B1 ILE 269 HG13 -0.18 0.10 -0.30 -0.04 1.21 0.79 1r38B1 ILE 269 HG23 -0.08 0.02 -0.22 -0.04 0.93 0.61 1r38B1 ILE 269 HD13 -0.37 -0.03 -0.04 -0.04 0.88 0.40 1r38B1 ALA 270 H -0.04 0.56 0.33 -0.55 8.40 8.71 1r38B1 ALA 270 HA 0.01 0.24 0.69 -0.75 4.34 4.53 1r38B1 ALA 270 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1r38B1 VAL 271 H 0.07 0.76 0.41 -0.55 8.24 8.93 1r38B1 VAL 271 HA 0.06 0.13 0.96 -0.75 4.13 4.52 1r38B1 VAL 271 HB 0.02 -0.16 0.14 -0.04 2.12 2.07 1r38B1 VAL 271 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 1r38B1 VAL 271 HG23 0.19 0.04 0.14 -0.04 0.95 1.28 1r38B1 ILE 272 H 0.06 0.07 0.04 -0.55 8.25 7.86 1r38B1 ILE 272 HA 0.12 0.35 0.69 -0.75 4.18 4.58 1r38B1 ILE 272 HB 0.07 -0.09 -0.16 -0.04 1.89 1.67 1r38B1 ILE 272 HG12 0.11 0.23 -0.08 -0.04 1.49 1.70 1r38B1 ILE 272 HG13 0.11 -0.17 0.06 -0.04 1.21 1.17 1r38B1 ILE 272 HG23 0.08 -0.00 -0.42 -0.04 0.93 0.54 1r38B1 ILE 272 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.80 1r38B1 PRO 273 HA -0.03 -0.16 0.47 -0.51 4.44 4.22 1r38B1 PRO 273 HB2 0.24 0.02 -0.04 -0.04 2.28 2.46 1r38B1 PRO 273 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 1r38B1 PRO 273 HG2 0.35 0.06 0.09 -0.04 2.03 2.49 1r38B1 PRO 273 HG3 0.30 0.29 0.11 -0.04 2.03 2.70 1r38B1 PRO 273 HD2 0.22 0.38 0.09 -0.04 3.68 4.33 1r38B1 PRO 273 HD3 0.10 0.02 0.05 -0.04 3.65 3.79 1r38B1 LYS 274 H 0.04 0.04 0.25 -0.55 8.42 8.20 1r38B1 LYS 274 HA -0.46 0.29 1.06 -0.75 4.32 4.45 1r38B1 LYS 274 HB2 -0.18 -0.06 -0.01 -0.04 1.87 1.58 1r38B1 LYS 274 HB3 -0.05 -0.14 0.12 -0.04 1.79 1.68 1r38B1 LYS 274 HG2 -0.26 0.03 -0.12 -0.04 1.46 1.06 1r38B1 LYS 274 HG3 -0.18 0.10 -0.24 -0.04 1.46 1.11 1r38B1 LYS 274 HD2 -0.11 -0.07 -0.13 -0.04 1.69 1.35 1r38B1 LYS 274 HD3 -0.05 -0.10 -0.73 -0.04 1.68 0.76 1r38B1 LYS 274 HE2 -0.08 -0.06 -0.29 -0.04 2.99 2.52 1r38B1 LYS 274 HE3 -0.18 0.21 -0.23 -0.04 2.99 2.75 1r38B1 SER 275 H -0.13 0.37 0.10 -0.55 8.46 8.25 1r38B1 SER 275 HA 0.05 0.06 0.54 -0.75 4.49 4.39 1r38B1 SER 275 HB2 0.16 0.10 -0.14 -0.04 3.95 4.03 1r38B1 SER 275 HB3 0.23 0.10 -0.14 -0.04 3.93 4.08 1r38B1 ASN 276 H 0.03 0.15 0.11 -0.55 8.53 8.28 1r38B1 ASN 276 HA 0.09 0.16 0.55 -0.75 4.76 4.82 1r38B1 ASN 276 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 1r38B1 ASN 276 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 1r38B1 ASN 276 HD21 -0.07 0.13 0.07 -0.04 7.03 7.11 1r38B1 ASN 276 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.67 1r38B1 LEU 277 H 0.06 -0.00 -0.21 -0.55 8.37 7.67 1r38B1 LEU 277 HA 0.03 0.30 0.84 -0.75 4.35 4.76 1r38B1 LEU 277 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1r38B1 LEU 277 HB3 0.03 -0.05 0.11 -0.04 1.64 1.69 1r38B1 LEU 277 HG 0.02 -0.21 -0.14 -0.04 1.64 1.26 1r38B1 LEU 277 HD13 0.00 0.05 0.02 -0.04 0.93 0.96 1r38B1 LEU 277 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1r38B1 PRO 278 HA 0.03 0.12 0.34 -0.51 4.44 4.42 1r38B1 PRO 278 HB2 0.02 -0.03 0.08 -0.04 2.28 2.32 1r38B1 PRO 278 HB3 0.02 0.09 0.05 -0.04 2.02 2.14 1r38B1 PRO 278 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1r38B1 PRO 278 HG3 0.02 0.08 0.05 -0.04 2.03 2.15 1r38B1 PRO 278 HD2 0.02 0.05 0.24 -0.04 3.68 3.96 1r38B1 PRO 278 HD3 0.03 0.48 0.32 -0.04 3.65 4.44 1r38B1 GLU 279 H 0.03 0.10 -0.22 -0.55 8.60 7.96 1r38B1 GLU 279 HA 0.04 0.15 0.43 -0.75 4.29 4.15 1r38B1 GLU 279 HB2 0.03 0.04 0.06 -0.04 2.09 2.17 1r38B1 GLU 279 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 1r38B1 GLU 279 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.22 1r38B1 GLU 279 HG3 0.02 0.01 -0.15 -0.04 2.34 2.17 1r38B1 ARG 280 H 0.06 0.44 -0.34 -0.55 8.46 8.06 1r38B1 ARG 280 HA 0.09 0.07 0.52 -0.75 4.34 4.27 1r38B1 ARG 280 HB2 0.10 0.13 0.05 -0.04 1.90 2.13 1r38B1 ARG 280 HB3 0.14 -0.00 -0.02 -0.04 1.80 1.87 1r38B1 ARG 280 HG2 0.03 0.00 -0.03 -0.04 1.67 1.63 1r38B1 ARG 280 HG3 0.02 -0.05 -0.09 -0.04 1.67 1.51 1r38B1 ARG 280 HD2 0.01 -0.07 0.02 -0.04 3.22 3.13 1r38B1 ARG 280 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1r38B1 LEU 281 H 0.10 0.33 -0.32 -0.55 8.37 7.94 1r38B1 LEU 281 HA 0.24 0.04 0.24 -0.75 4.35 4.11 1r38B1 LEU 281 HB2 0.08 0.16 0.14 -0.04 1.64 1.98 1r38B1 LEU 281 HB3 0.17 0.08 -0.05 -0.04 1.64 1.79 1r38B1 LEU 281 HG 0.03 -0.05 -0.09 -0.04 1.64 1.49 1r38B1 LEU 281 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.68 1r38B1 LEU 281 HD23 -0.37 0.00 -0.06 -0.04 0.89 0.42 1r38B1 VAL 282 H 0.12 0.16 -0.12 -0.55 8.24 7.84 1r38B1 VAL 282 HA 0.09 0.21 0.34 -0.75 4.13 4.02 1r38B1 VAL 282 HB 0.07 -0.05 0.08 -0.04 2.12 2.17 1r38B1 VAL 282 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1r38B1 VAL 282 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 1r38B1 GLN 283 H 0.12 0.16 -0.25 -0.55 8.47 7.95 1r38B1 GLN 283 HA 0.13 0.05 0.33 -0.75 4.36 4.10 1r38B1 GLN 283 HB2 0.15 0.04 0.03 -0.04 2.15 2.33 1r38B1 GLN 283 HB3 0.12 -0.09 0.02 -0.04 2.02 2.03 1r38B1 GLN 283 HG2 0.07 -0.02 0.06 -0.04 2.40 2.47 1r38B1 GLN 283 HG3 0.09 0.31 0.20 -0.04 2.39 2.94 1r38B1 GLN 283 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.84 1r38B1 GLN 283 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 1r38B1 ASN 284 H 0.25 0.75 -0.21 -0.55 8.53 8.78 1r38B1 ASN 284 HA 0.37 -0.05 0.46 -0.75 4.76 4.79 1r38B1 ASN 284 HB2 0.41 0.20 -0.01 -0.04 2.88 3.44 1r38B1 ASN 284 HB3 0.39 -0.06 0.07 -0.04 2.79 3.16 1r38B1 ASN 284 HD21 0.30 -0.12 -0.13 -0.04 7.03 7.04 1r38B1 ASN 284 HD22 0.31 0.05 -0.26 -0.04 7.74 7.79 1r38B1 ARG 285 H 0.17 0.46 -0.49 -0.55 8.46 8.04 1r38B1 ARG 285 HA 0.08 0.12 0.78 -0.75 4.34 4.56 1r38B1 ARG 285 HB2 -0.33 -0.02 0.13 -0.04 1.90 1.63 1r38B1 ARG 285 HB3 -0.45 -0.02 -0.11 -0.04 1.80 1.17 1r38B1 ARG 285 HG2 -0.66 -0.03 -0.12 -0.04 1.67 0.82 1r38B1 ARG 285 HG3 -0.05 0.14 0.06 -0.04 1.67 1.78 1r38B1 ARG 285 HD2 -0.10 0.01 -0.33 -0.04 3.22 2.75 1r38B1 ARG 285 HD3 -0.22 -0.05 -0.07 -0.04 3.22 2.83 1r38B1 SER 286 H 0.11 0.28 -0.02 -0.55 8.46 8.29 1r38B1 SER 286 HA -0.14 0.25 0.89 -0.75 4.49 4.74 1r38B1 SER 286 HB2 0.05 -0.04 0.05 -0.04 3.95 3.97 1r38B1 SER 286 HB3 0.00 -0.04 0.15 -0.04 3.93 4.00 1r38B1 PHE 287 H -0.25 0.16 -0.22 -0.55 8.34 7.47 1r38B1 PHE 287 HA 0.17 0.12 0.51 -0.75 4.62 4.67 1r38B1 PHE 287 HB2 0.25 -0.02 0.17 -0.04 3.15 3.50 1r38B1 PHE 287 HB3 0.17 0.02 0.09 -0.04 3.06 3.29 1r38B1 PHE 287 HD2 0.07 -0.02 -0.30 -0.04 7.28 6.99 1r38B1 PHE 287 HE2 0.03 0.10 -0.06 -0.04 7.38 7.40 1r38B1 PHE 287 HZ 0.02 0.06 -0.02 -0.04 7.32 7.34 1r38B1 ASN 288 H -0.44 0.18 -0.37 -0.55 8.53 7.36 1r38B1 ASN 288 HA -0.08 0.08 0.57 -0.75 4.76 4.58 1r38B1 ASN 288 HB2 -0.26 0.09 0.13 -0.04 2.88 2.80 1r38B1 ASN 288 HB3 -0.14 0.02 0.16 -0.04 2.79 2.79 1r38B1 ASN 288 HD21 -0.28 0.01 -0.02 -0.04 7.03 6.69 1r38B1 ASN 288 HD22 -0.38 0.11 0.04 -0.04 7.74 7.47 1r38B1 THR 289 H 0.20 0.48 -0.08 -0.55 8.28 8.33 1r38B1 THR 289 HA 0.05 0.21 0.91 -0.75 4.39 4.81 1r38B1 THR 289 HB 0.12 -0.03 0.16 -0.04 4.32 4.52 1r38B1 THR 289 HG23 0.05 0.00 -0.22 -0.04 1.22 1.01 1r38B1 PHE 290 H -0.17 0.29 0.12 -0.55 8.34 8.02 1r38B1 PHE 290 HA -0.07 0.10 0.47 -0.75 4.62 4.37 1r38B1 PHE 290 HB2 -0.32 -0.03 0.08 -0.04 3.15 2.84 1r38B1 PHE 290 HB3 -0.05 0.22 -0.13 -0.04 3.06 3.05 1r38B1 PHE 290 HD2 -0.40 -0.05 -0.25 -0.04 7.28 6.54 1r38B1 PHE 290 HE2 0.02 0.01 -0.08 -0.04 7.38 7.30 1r38B1 PHE 290 HZ 0.05 -0.06 -0.34 -0.04 7.32 6.93 1r38B1 ASP 291 H -0.10 0.21 0.13 -0.55 8.40 8.09 1r38B1 ASP 291 HA -0.26 0.21 1.03 -0.75 4.63 4.86 1r38B1 ASP 291 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.64 1r38B1 ASP 291 HB3 -0.02 0.10 -0.00 -0.04 2.70 2.73 1r38B1 LEU 292 H -0.16 0.19 0.10 -0.55 8.37 7.95 1r38B1 LEU 292 HA -0.09 0.06 0.60 -0.75 4.35 4.17 1r38B1 LEU 292 HB2 -0.56 0.06 0.04 -0.04 1.64 1.14 1r38B1 LEU 292 HB3 -0.58 -0.06 0.02 -0.04 1.64 0.98 1r38B1 LEU 292 HG -0.23 0.03 -0.10 -0.04 1.64 1.29 1r38B1 LEU 292 HD13 -0.22 0.03 -0.09 -0.04 0.93 0.61 1r38B1 LEU 292 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 1r38B1 THR 293 H 0.09 0.04 0.18 -0.55 8.28 8.05 1r38B1 THR 293 HA 0.13 0.29 0.69 -0.75 4.39 4.75 1r38B1 THR 293 HB 0.11 -0.04 0.18 -0.04 4.32 4.54 1r38B1 THR 293 HG23 0.17 0.07 0.03 -0.04 1.22 1.44 1r38B1 LYS 294 H 0.14 0.23 0.16 -0.55 8.42 8.40 1r38B1 LYS 294 HA 0.30 0.16 0.38 -0.75 4.32 4.40 1r38B1 LYS 294 HB2 0.10 0.08 0.14 -0.04 1.87 2.15 1r38B1 LYS 294 HB3 0.09 -0.03 0.09 -0.04 1.79 1.91 1r38B1 LYS 294 HG2 0.11 -0.04 -0.05 -0.04 1.46 1.44 1r38B1 LYS 294 HG3 0.07 0.06 0.04 -0.04 1.46 1.59 1r38B1 LYS 294 HD2 0.04 0.03 -0.02 -0.04 1.69 1.71 1r38B1 LYS 294 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 1r38B1 LYS 294 HE2 0.06 -0.05 -0.06 -0.04 2.99 2.90 1r38B1 LYS 294 HE3 0.06 -0.02 -0.11 -0.04 2.99 2.88 1r38B1 GLU 295 H 0.11 0.09 -0.12 -0.55 8.60 8.13 1r38B1 GLU 295 HA 0.09 0.11 0.39 -0.75 4.29 4.13 1r38B1 GLU 295 HB2 0.07 -0.03 0.04 -0.04 2.09 2.13 1r38B1 GLU 295 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 1r38B1 GLU 295 HG2 0.05 0.07 0.02 -0.04 2.34 2.43 1r38B1 GLU 295 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 1r38B1 ASP 296 H 0.09 0.02 -0.33 -0.55 8.40 7.62 1r38B1 ASP 296 HA 0.04 0.07 0.40 -0.75 4.63 4.38 1r38B1 ASP 296 HB2 -0.13 0.23 0.16 -0.04 2.71 2.94 1r38B1 ASP 296 HB3 -0.06 0.06 0.01 -0.04 2.70 2.66 1r38B1 PHE 297 H 0.13 0.54 -0.15 -0.55 8.34 8.30 1r38B1 PHE 297 HA 0.24 0.02 0.39 -0.75 4.62 4.51 1r38B1 PHE 297 HB2 0.08 0.08 0.15 -0.04 3.15 3.42 1r38B1 PHE 297 HB3 0.11 -0.01 -0.01 -0.04 3.06 3.11 1r38B1 PHE 297 HD2 0.17 -0.04 -0.14 -0.04 7.28 7.24 1r38B1 PHE 297 HE2 -0.14 0.16 -0.04 -0.04 7.38 7.32 1r38B1 PHE 297 HZ -0.06 0.05 -0.06 -0.04 7.32 7.20 1r38B1 GLU 298 H 0.18 0.44 -0.24 -0.55 8.60 8.44 1r38B1 GLU 298 HA 0.13 0.04 0.42 -0.75 4.29 4.13 1r38B1 GLU 298 HB2 0.09 0.06 0.13 -0.04 2.09 2.33 1r38B1 GLU 298 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 1r38B1 GLU 298 HG2 0.09 -0.03 0.00 -0.04 2.34 2.36 1r38B1 GLU 298 HG3 0.13 0.41 0.04 -0.04 2.34 2.88 1r38B1 GLU 299 H 0.08 0.52 -0.15 -0.55 8.60 8.50 1r38B1 GLU 299 HA 0.04 0.04 0.48 -0.75 4.29 4.09 1r38B1 GLU 299 HB2 0.03 0.13 0.21 -0.04 2.09 2.41 1r38B1 GLU 299 HB3 0.01 -0.07 -0.01 -0.04 1.99 1.88 1r38B1 GLU 299 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1r38B1 GLU 299 HG3 0.02 -0.04 0.00 -0.04 2.34 2.29 1r38B1 ILE 300 H 0.04 0.53 -0.09 -0.55 8.25 8.19 1r38B1 ILE 300 HA -0.17 -0.01 0.46 -0.75 4.18 3.71 1r38B1 ILE 300 HB 0.05 0.10 0.10 -0.04 1.89 2.10 1r38B1 ILE 300 HG12 -0.26 -0.09 -0.06 -0.04 1.49 1.05 1r38B1 ILE 300 HG13 -0.09 0.10 0.02 -0.04 1.21 1.20 1r38B1 ILE 300 HG23 -0.85 -0.02 -0.05 -0.04 0.93 -0.03 1r38B1 ILE 300 HD13 -0.21 -0.01 -0.09 -0.04 0.88 0.54 1r38B1 ALA 301 H 0.13 0.48 -0.29 -0.55 8.40 8.18 1r38B1 ALA 301 HA 0.15 -0.04 0.37 -0.75 4.34 4.07 1r38B1 ALA 301 HB3 0.13 0.06 0.13 -0.04 1.41 1.69 1r38B1 LYS 302 H 0.03 0.33 -0.50 -0.55 8.42 7.74 1r38B1 LYS 302 HA 0.04 0.04 0.42 -0.75 4.32 4.06 1r38B1 LYS 302 HB2 0.03 0.14 0.08 -0.04 1.87 2.08 1r38B1 LYS 302 HB3 0.04 -0.07 0.11 -0.04 1.79 1.83 1r38B1 LYS 302 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 1r38B1 LYS 302 HG3 0.04 0.24 0.14 -0.04 1.46 1.84 1r38B1 LYS 302 HD2 0.04 0.01 0.08 -0.04 1.69 1.78 1r38B1 LYS 302 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 1r38B1 LYS 302 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1r38B1 LYS 302 HE3 0.04 0.03 -0.06 -0.04 2.99 2.95 1r38B1 LEU 303 H -0.04 0.60 -0.42 -0.55 8.37 7.97 1r38B1 LEU 303 HA 0.07 0.05 0.59 -0.75 4.35 4.31 1r38B1 LEU 303 HB2 -0.22 0.18 0.09 -0.04 1.64 1.65 1r38B1 LEU 303 HB3 -0.12 -0.15 -0.01 -0.04 1.64 1.32 1r38B1 LEU 303 HG -0.27 0.09 0.10 -0.04 1.64 1.52 1r38B1 LEU 303 HD13 -0.82 -0.06 0.00 -0.04 0.93 0.01 1r38B1 LEU 303 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.64 1r38B1 ASP 304 H 0.03 0.39 -0.15 -0.55 8.40 8.12 1r38B1 ASP 304 HA 0.06 -0.03 0.43 -0.75 4.63 4.34 1r38B1 ASP 304 HB2 0.07 0.04 0.18 -0.04 2.71 2.97 1r38B1 ASP 304 HB3 0.05 0.11 0.22 -0.04 2.70 3.04 1r38B1 ILE 305 H 0.07 0.29 0.42 -0.55 8.25 8.48 1r38B1 ILE 305 HA 0.00 0.23 0.98 -0.75 4.18 4.64 1r38B1 ILE 305 HB -0.04 -0.06 0.18 -0.04 1.89 1.93 1r38B1 ILE 305 HG12 0.07 0.21 0.25 -0.04 1.49 1.98 1r38B1 ILE 305 HG13 -0.04 -0.14 -0.01 -0.04 1.21 0.98 1r38B1 ILE 305 HG23 0.02 0.04 -0.13 -0.04 0.93 0.82 1r38B1 ILE 305 HD13 -0.22 -0.02 0.03 -0.04 0.88 0.62 1r38B1 GLY 306 H -0.01 0.06 0.19 -0.55 8.43 8.12 1r38B1 GLY 306 HA2 -0.07 -0.11 0.37 -0.51 4.01 3.69 1r38B1 GLY 306 HA3 -0.07 0.07 0.44 -0.51 4.01 3.95 1r38B1 LEU 307 H -0.05 0.43 -0.05 -0.55 8.37 8.15 1r38B1 LEU 307 HA -0.20 0.12 0.59 -0.75 4.35 4.10 1r38B1 LEU 307 HB2 -0.18 0.08 -0.01 -0.04 1.64 1.49 1r38B1 LEU 307 HB3 -0.14 -0.08 0.06 -0.04 1.64 1.44 1r38B1 LEU 307 HG -0.82 -0.10 -0.34 -0.04 1.64 0.35 1r38B1 LEU 307 HD13 -0.18 0.00 -0.06 -0.04 0.93 0.66 1r38B1 LEU 307 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 1r38B1 ARG 308 H -0.26 0.26 0.11 -0.55 8.46 8.01 1r38B1 ARG 308 HA -0.28 0.12 0.78 -0.75 4.34 4.20 1r38B1 ARG 308 HB2 -0.25 0.08 -0.12 -0.04 1.90 1.58 1r38B1 ARG 308 HB3 -0.17 0.02 0.04 -0.04 1.80 1.64 1r38B1 ARG 308 HG2 -0.09 -0.14 -0.55 -0.04 1.67 0.85 1r38B1 ARG 308 HG3 -0.26 0.00 -0.08 -0.04 1.67 1.29 1r38B1 ARG 308 HD2 -0.11 -0.09 -0.13 -0.04 3.22 2.85 1r38B1 ARG 308 HD3 -0.69 0.10 -0.07 -0.04 3.22 2.52 1r38B1 PHE 309 H -0.17 0.14 0.05 -0.55 8.34 7.81 1r38B1 PHE 309 HA -0.14 0.19 0.67 -0.75 4.62 4.58 1r38B1 PHE 309 HB2 -0.84 0.01 -0.04 -0.04 3.15 2.24 1r38B1 PHE 309 HB3 -1.36 -0.02 -0.03 -0.04 3.06 1.61 1r38B1 PHE 309 HD2 -0.10 -0.02 -0.17 -0.04 7.28 6.95 1r38B1 PHE 309 HE2 -0.16 0.03 -0.23 -0.04 7.38 6.98 1r38B1 PHE 309 HZ 0.00 0.08 -0.11 -0.04 7.32 7.25 1r38B1 ASN 310 H 0.16 0.09 -0.08 -0.55 8.53 8.15 1r38B1 ASN 310 HA 0.49 0.20 0.83 -0.75 4.76 5.52 1r38B1 ASN 310 HB2 0.76 -0.03 -0.02 -0.04 2.88 3.55 1r38B1 ASN 310 HB3 0.61 -0.00 0.17 -0.04 2.79 3.53 1r38B1 ASN 310 HD21 0.55 0.01 -0.09 -0.04 7.03 7.46 1r38B1 ASN 310 HD22 0.46 -0.01 -0.04 -0.04 7.74 8.10 1r38B1 ASP 311 H 0.26 0.31 -0.12 -0.55 8.40 8.31 1r38B1 ASP 311 HA 0.27 0.30 0.98 -0.75 4.63 5.43 1r38B1 ASP 311 HB2 0.09 0.08 -0.28 -0.04 2.71 2.56 1r38B1 ASP 311 HB3 0.14 0.02 0.06 -0.04 2.70 2.88 1r38B1 PRO 312 HA -2.69 0.08 0.40 -0.51 4.44 1.71 1r38B1 PRO 312 HB2 -0.53 0.06 -0.00 -0.04 2.28 1.77 1r38B1 PRO 312 HB3 -1.19 0.05 0.07 -0.04 2.02 0.91 1r38B1 PRO 312 HG2 -0.40 0.10 0.05 -0.04 2.03 1.74 1r38B1 PRO 312 HG3 -1.39 0.06 0.01 -0.04 2.03 0.67 1r38B1 PRO 312 HD2 0.09 0.09 0.20 -0.04 3.68 4.02 1r38B1 PRO 312 HD3 0.22 0.29 0.09 -0.04 3.65 4.20 1r38B1 TRP 313 H 0.04 0.07 -0.54 -0.55 7.97 6.99 1r38B1 TRP 313 HA -0.18 -0.00 0.47 -0.75 4.62 4.15 1r38B1 TRP 313 HB2 -0.08 0.01 0.00 -0.04 3.23 3.12 1r38B1 TRP 313 HB3 -0.05 0.02 -0.03 -0.04 3.23 3.13 1r38B1 TRP 313 HD1 -0.02 0.02 -0.20 -0.04 7.22 6.98 1r38B1 TRP 313 HE1 -0.02 0.03 -0.04 -0.04 10.20 10.13 1r38B1 TRP 313 HE3 -0.11 0.03 -0.50 -0.04 7.59 6.96 1r38B1 TRP 313 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.37 1r38B1 TRP 313 HZ3 -0.09 0.04 -0.14 -0.04 7.13 6.90 1r38B1 TRP 313 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.11 1r38B1 ASP 314 H 0.01 0.52 -0.14 -0.55 8.40 8.24 1r38B1 ASP 314 HA 0.06 0.09 0.40 -0.75 4.63 4.43 1r38B1 ASP 314 HB2 0.29 0.06 0.09 -0.04 2.71 3.11 1r38B1 ASP 314 HB3 0.24 0.01 0.06 -0.04 2.70 2.97 1r38B1 TRP 315 H -0.17 0.07 -0.34 -0.55 7.97 6.99 1r38B1 TRP 315 HA -0.17 0.12 0.47 -0.75 4.62 4.28 1r38B1 TRP 315 HB2 -0.48 0.01 0.08 -0.04 3.23 2.81 1r38B1 TRP 315 HB3 -0.70 0.02 0.01 -0.04 3.23 2.52 1r38B1 TRP 315 HD1 0.10 -0.00 -0.16 -0.04 7.22 7.12 1r38B1 TRP 315 HE1 0.35 -0.02 -0.16 -0.04 10.20 10.34 1r38B1 TRP 315 HE3 -0.02 0.06 -0.04 -0.04 7.59 7.55 1r38B1 TRP 315 HZ2 0.09 -0.00 -0.13 -0.04 7.44 7.35 1r38B1 TRP 315 HZ3 -0.33 -0.01 -0.07 -0.04 7.13 6.68 1r38B1 TRP 315 HH2 -1.37 -0.01 -0.09 -0.04 7.19 5.68 1r38B1 ASP 316 H -0.34 0.19 -0.01 -0.55 8.40 7.68 1r38B1 ASP 316 HA -0.38 0.17 0.53 -0.75 4.63 4.19 1r38B1 ASP 316 HB2 -1.72 0.11 -0.33 -0.04 2.71 0.72 1r38B1 ASP 316 HB3 -0.63 -0.08 -0.06 -0.04 2.70 1.89 1r38B1 ASN 317 H -0.69 0.48 0.05 -0.55 8.53 7.83 1r38B1 ASN 317 HA -2.20 0.03 0.40 -0.75 4.76 2.24 1r38B1 ASN 317 HB2 -0.68 0.16 -0.11 -0.04 2.88 2.22 1r38B1 ASN 317 HB3 -1.62 -0.05 0.18 -0.04 2.79 1.26 1r38B1 ASN 317 HD21 -0.25 -0.00 -0.04 -0.04 7.03 6.69 1r38B1 ASN 317 HD22 -0.34 -0.00 -0.05 -0.04 7.74 7.31 1r38B1 ILE 318 H -0.40 0.15 -0.26 -0.55 8.25 7.19 1r38B1 ILE 318 HA -0.24 0.19 0.49 -0.75 4.18 3.87 1r38B1 ILE 318 HB -0.34 -0.16 -0.06 -0.04 1.89 1.29 1r38B1 ILE 318 HG12 -0.22 0.12 -0.12 -0.04 1.49 1.23 1r38B1 ILE 318 HG13 -0.30 -0.10 -0.19 -0.04 1.21 0.58 1r38B1 ILE 318 HG23 -0.26 -0.01 -0.08 -0.04 0.93 0.54 1r38B1 ILE 318 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 1r38B1 PRO 319 HA 0.22 0.06 0.43 -0.51 4.44 4.64 1r38B1 PRO 319 HB2 0.00 -0.03 0.19 -0.04 2.28 2.39 1r38B1 PRO 319 HB3 0.20 0.11 0.07 -0.04 2.02 2.36 1r38B1 PRO 319 HG2 -0.09 0.02 -0.02 -0.04 2.03 1.90 1r38B1 PRO 319 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1r38B1 PRO 319 HD2 -0.16 0.06 0.14 -0.04 3.68 3.68 1r38B1 PRO 319 HD3 -0.06 0.32 0.27 -0.04 3.65 4.14 1r38B1 ILE 320 H -0.18 0.30 -0.41 -0.55 8.25 7.41 1r38B1 ILE 320 HA -0.31 0.12 0.31 -0.75 4.18 3.54 1r38B1 ILE 320 HB -0.73 -0.08 0.08 -0.04 1.89 1.12 1r38B1 ILE 320 HG12 -0.33 -0.06 -0.09 -0.04 1.49 0.96 1r38B1 ILE 320 HG13 -0.28 0.03 -0.03 -0.04 1.21 0.89 1r38B1 ILE 320 HG23 -0.89 0.02 -0.01 -0.04 0.93 0.01 1r38B1 ILE 320 HD13 -0.26 0.01 -0.09 -0.04 0.88 0.51 1r38B1 PHE 321 H -0.11 0.07 -0.18 -0.55 8.34 7.57 1r38B1 PHE 321 HA -0.06 0.24 0.92 -0.75 4.62 4.97 1r38B1 PHE 321 HB2 -0.05 -0.03 0.05 -0.04 3.15 3.07 1r38B1 PHE 321 HB3 -0.06 0.04 0.17 -0.04 3.06 3.17 1r38B1 PHE 321 HD2 -0.01 -0.05 -0.01 -0.04 7.28 7.17 1r38B1 PHE 321 HE2 0.09 0.03 -0.06 -0.04 7.38 7.40 1r38B1 PHE 321 HZ 0.13 -0.01 0.02 -0.04 7.32 7.42 1r38B1 VAL 322 H -0.07 0.33 -0.45 -0.55 8.24 7.51 1r38B1 VAL 322 HA -0.10 0.28 0.79 -0.75 4.13 4.34 1r38B1 VAL 322 HB -0.25 0.04 0.03 -0.04 2.12 1.90 1r38B1 VAL 322 HG13 -0.43 -0.02 -0.22 -0.04 0.97 0.25 1r38B1 VAL 322 HG23 -0.10 0.02 0.01 -0.04 0.95 0.83