============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 18 0.900 21.848 -5.352 116.138 -99.200 -91.000 HIS 46 0.900 6.745 13.285 106.684 -99.200 -91.000 HIS 50 0.900 3.408 23.429 108.526 -99.200 -91.000 PHE 61 1.000 20.345 39.809 117.511 -99.200 -91.000 PHE 62 1.000 22.657 43.414 114.890 -99.200 -91.000 PHE 86 1.000 27.931 74.783 122.373 -99.200 -91.000 TRP 89 1.040 27.175 61.338 121.917 -99.200 -91.000 TRP6 89 1.020 26.214 60.206 120.084 -99.200 -91.000 TYR 93 0.840 29.135 50.204 118.482 -99.200 -91.000 PHE 105 1.000 25.140 37.760 120.835 -99.200 -91.000 PHE 106 1.000 26.897 38.813 114.709 -99.200 -91.000 TYR 108 0.840 36.660 42.290 111.417 -99.200 -91.000 PHE 111 1.000 26.026 49.671 111.356 -99.200 -91.000 PHE 117 1.000 18.933 62.884 115.440 -99.200 -91.000 PHE 123 1.000 7.613 76.337 131.039 -99.200 -91.000 HIS 130 0.900 3.882 79.067 128.233 -99.200 -91.000 TYR 136 0.840 14.755 71.725 120.735 -99.200 -91.000 TYR 140 0.840 28.527 63.859 110.802 -99.200 -91.000 TRP 151 1.040 23.716 81.054 122.114 -99.200 -91.000 TRP6 151 1.020 21.816 81.360 120.753 -99.200 -91.000 TYR 154 0.840 33.484 80.018 112.680 -99.200 -91.000 TRP 156 1.040 26.144 76.971 116.491 -99.200 -91.000 TRP6 156 1.020 25.373 74.829 117.114 -99.200 -91.000 PHE 165 1.000 18.649 74.859 111.133 -99.200 -91.000 TYR 166 0.840 12.003 67.983 116.631 -99.200 -91.000 TYR 168 0.840 9.006 70.499 122.572 -99.200 -91.000 TYR 179 0.840 31.100 50.751 105.788 -99.200 -91.000 TYR 186 0.840 30.639 51.288 110.277 -99.200 -91.000 HIS 188 0.900 30.721 45.253 115.468 -99.200 -91.000 PHE 189 1.000 35.006 43.047 120.167 -99.200 -91.000 TYR 190 0.840 43.293 48.780 115.577 -99.200 -91.000 PHE 193 1.000 48.966 49.335 121.627 -99.200 -91.000 TYR 210 0.840 44.889 46.309 123.628 -99.200 -91.000 PHE 218 1.000 32.458 55.846 113.369 -99.200 -91.000 HIS 229 0.900 17.689 85.540 127.391 -99.200 -91.000 TYR 241 0.840 15.486 56.739 120.995 -99.200 -91.000 HIS 246 0.900 19.327 49.375 103.653 -99.200 -91.000 TRP 250 1.040 32.022 39.485 106.871 -99.200 -91.000 TRP6 250 1.020 31.134 41.628 106.458 -99.200 -91.000 TYR 260 0.840 29.516 46.166 127.036 -99.200 -91.000 TYR 261 0.840 36.518 49.771 134.246 -99.200 -91.000 TYR 267 0.840 38.289 41.542 132.973 -99.200 -91.000 TYR 283 0.840 16.438 16.625 137.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ar611 ALA 20 HA -0.00 -0.04 0.11 -0.75 4.34 3.66 1ar611 ALA 20 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 1ar611 ALA 21 H -0.00 0.16 0.08 -0.55 8.40 8.09 1ar611 ALA 21 HA -0.00 0.05 0.73 -0.75 4.34 4.36 1ar611 ALA 21 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1ar611 THR 22 H -0.00 0.11 0.18 -0.55 8.28 8.02 1ar611 THR 22 HA -0.00 0.28 1.03 -0.75 4.39 4.94 1ar611 THR 22 HB -0.00 -0.05 0.11 -0.04 4.32 4.34 1ar611 THR 22 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.20 1ar611 SER 23 H -0.00 0.17 0.14 -0.55 8.46 8.22 1ar611 SER 23 HA -0.01 0.12 0.33 -0.75 4.49 4.19 1ar611 SER 23 HB2 -0.00 0.05 0.00 -0.04 3.95 3.96 1ar611 SER 23 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1ar611 ARG 24 H 0.00 0.05 -0.23 -0.55 8.46 7.73 1ar611 ARG 24 HA 0.00 0.10 0.87 -0.75 4.34 4.55 1ar611 ARG 24 HB2 0.00 0.02 0.14 -0.04 1.90 2.03 1ar611 ARG 24 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1ar611 ARG 24 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.54 1ar611 ARG 24 HG3 0.00 0.04 -0.18 -0.04 1.67 1.49 1ar611 ARG 24 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1ar611 ARG 24 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1ar611 ASP 25 H 0.00 0.37 -0.37 -0.55 8.40 7.85 1ar611 ASP 25 HA 0.01 0.02 0.61 -0.75 4.63 4.52 1ar611 ASP 25 HB2 0.00 0.13 0.08 -0.04 2.71 2.89 1ar611 ASP 25 HB3 0.01 0.12 0.02 -0.04 2.70 2.81 1ar611 ALA 26 H 0.02 0.02 0.13 -0.55 8.40 8.03 1ar611 ALA 26 HA 0.01 0.16 0.36 -0.75 4.34 4.12 1ar611 ALA 26 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1ar611 LEU 27 H -0.00 0.61 0.21 -0.55 8.37 8.64 1ar611 LEU 27 HA -0.01 0.07 0.60 -0.75 4.35 4.27 1ar611 LEU 27 HB2 -0.02 -0.07 -0.00 -0.04 1.64 1.51 1ar611 LEU 27 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 1ar611 LEU 27 HG -0.01 0.08 -0.07 -0.04 1.64 1.61 1ar611 LEU 27 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1ar611 LEU 27 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1ar611 PRO 28 HA -0.01 -0.00 0.39 -0.51 4.44 4.32 1ar611 PRO 28 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.28 1ar611 PRO 28 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1ar611 PRO 28 HG2 -0.01 0.02 0.06 -0.04 2.03 2.07 1ar611 PRO 28 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1ar611 PRO 28 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1ar611 PRO 28 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 1ar611 ASN 29 H -0.00 0.06 0.18 -0.55 8.53 8.22 1ar611 ASN 29 HA -0.07 -0.04 0.72 -0.75 4.76 4.62 1ar611 ASN 29 HB2 0.05 -0.07 0.11 -0.04 2.88 2.92 1ar611 ASN 29 HB3 -0.01 0.21 0.12 -0.04 2.79 3.07 1ar611 ASN 29 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 1ar611 ASN 29 HD22 0.08 -0.01 0.05 -0.04 7.74 7.81 1ar611 THR 30 H -0.08 0.19 0.28 -0.55 8.28 8.12 1ar611 THR 30 HA 0.00 0.11 0.82 -0.75 4.39 4.56 1ar611 THR 30 HB -0.04 -0.10 0.20 -0.04 4.32 4.33 1ar611 THR 30 HG23 0.00 0.02 -0.05 -0.04 1.22 1.16 1ar611 GLU 31 H 0.04 0.16 0.10 -0.55 8.60 8.35 1ar611 GLU 31 HA 0.20 0.07 0.88 -0.75 4.29 4.69 1ar611 GLU 31 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1ar611 GLU 31 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 1ar611 GLU 31 HG2 0.04 0.08 -0.08 -0.04 2.34 2.34 1ar611 GLU 31 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 1ar611 ALA 32 H 0.09 0.04 -0.05 -0.55 8.40 7.93 1ar611 ALA 32 HA 0.04 0.06 -0.14 -0.75 4.34 3.55 1ar611 ALA 32 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 1ar611 SER 33 H 0.02 0.36 0.28 -0.55 8.46 8.56 1ar611 SER 33 HA 0.01 0.08 0.51 -0.75 4.49 4.33 1ar611 SER 33 HB2 0.01 0.04 0.14 -0.04 3.95 4.09 1ar611 SER 33 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 1ar611 GLY 34 H 0.01 0.10 0.10 -0.55 8.43 8.09 1ar611 GLY 34 HA2 0.01 0.11 0.65 -0.51 4.01 4.26 1ar611 GLY 34 HA3 0.01 0.02 0.38 -0.51 4.01 3.90 1ar611 PRO 35 HA 0.02 0.10 0.60 -0.51 4.44 4.65 1ar611 PRO 35 HB2 0.03 0.02 -0.08 -0.04 2.28 2.21 1ar611 PRO 35 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1ar611 PRO 35 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1ar611 PRO 35 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1ar611 PRO 35 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 1ar611 PRO 35 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 1ar611 THR 36 H 0.03 0.22 0.18 -0.55 8.28 8.15 1ar611 THR 36 HA 0.04 0.10 0.75 -0.75 4.39 4.53 1ar611 THR 36 HB 0.02 0.12 -0.20 -0.04 4.32 4.21 1ar611 THR 36 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 1ar611 HIS 37 H 0.10 0.16 -0.00 -0.55 8.41 8.12 1ar611 HIS 37 HA 0.00 0.15 0.59 -0.75 4.63 4.61 1ar611 HIS 37 HB2 0.00 0.06 -0.18 -0.04 3.26 3.10 1ar611 HIS 37 HB3 0.00 -0.03 0.14 -0.04 3.20 3.27 1ar611 HIS 37 HD2 0.00 -0.02 -0.15 -0.04 6.97 6.75 1ar611 HIS 37 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1ar611 SER 38 H 0.02 0.28 0.11 -0.55 8.46 8.32 1ar611 SER 38 HA 0.09 0.24 0.98 -0.75 4.49 5.05 1ar611 SER 38 HB2 0.03 -0.08 0.20 -0.04 3.95 4.06 1ar611 SER 38 HB3 0.04 0.02 -0.18 -0.04 3.93 3.78 1ar611 LYS 39 H 0.03 0.14 0.15 -0.55 8.42 8.18 1ar611 LYS 39 HA 0.01 0.21 0.74 -0.75 4.32 4.52 1ar611 LYS 39 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1ar611 LYS 39 HB3 0.01 0.02 0.14 -0.04 1.79 1.93 1ar611 LYS 39 HG2 0.02 0.05 -0.00 -0.04 1.46 1.49 1ar611 LYS 39 HG3 0.03 -0.04 0.04 -0.04 1.46 1.44 1ar611 LYS 39 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1ar611 LYS 39 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 1ar611 LYS 39 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1ar611 LYS 39 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1ar611 GLU 40 H 0.01 -0.03 -0.23 -0.55 8.60 7.80 1ar611 GLU 40 HA 0.00 0.07 0.59 -0.75 4.29 4.20 1ar611 GLU 40 HB2 0.01 0.00 0.10 -0.04 2.09 2.15 1ar611 GLU 40 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 1ar611 GLU 40 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 1ar611 GLU 40 HG3 0.01 -0.11 0.05 -0.04 2.34 2.26 1ar611 ILE 41 H 0.00 0.14 0.11 -0.55 8.25 7.95 1ar611 ILE 41 HA -0.01 0.20 0.87 -0.75 4.18 4.49 1ar611 ILE 41 HB -0.00 -0.09 0.16 -0.04 1.89 1.91 1ar611 ILE 41 HG12 -0.00 0.15 0.10 -0.04 1.49 1.70 1ar611 ILE 41 HG13 -0.00 0.00 0.11 -0.04 1.21 1.28 1ar611 ILE 41 HG23 -0.01 0.02 -0.26 -0.04 0.93 0.64 1ar611 ILE 41 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1ar611 PRO 42 HA 0.00 0.05 0.29 -0.51 4.44 4.28 1ar611 PRO 42 HB2 0.00 0.04 -0.08 -0.04 2.28 2.20 1ar611 PRO 42 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 1ar611 PRO 42 HG2 -0.00 0.30 0.11 -0.04 2.03 2.39 1ar611 PRO 42 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 1ar611 PRO 42 HD2 -0.00 0.20 0.04 -0.04 3.68 3.88 1ar611 PRO 42 HD3 0.00 -0.01 -0.34 -0.04 3.65 3.26 1ar611 ALA 43 H -0.00 0.10 -0.24 -0.55 8.40 7.70 1ar611 ALA 43 HA -0.00 0.04 0.30 -0.75 4.34 3.93 1ar611 ALA 43 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.37 1ar611 LEU 44 H -0.00 0.19 -0.22 -0.55 8.37 7.79 1ar611 LEU 44 HA -0.00 0.05 0.73 -0.75 4.35 4.37 1ar611 LEU 44 HB2 -0.00 0.07 0.12 -0.04 1.64 1.79 1ar611 LEU 44 HB3 -0.00 -0.00 0.03 -0.04 1.64 1.62 1ar611 LEU 44 HG -0.01 -0.05 -0.01 -0.04 1.64 1.53 1ar611 LEU 44 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1ar611 LEU 44 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1ar611 THR 45 H -0.00 0.15 0.19 -0.55 8.28 8.07 1ar611 THR 45 HA 0.00 0.14 0.56 -0.75 4.39 4.34 1ar611 THR 45 HB 0.00 0.25 -0.41 -0.04 4.32 4.12 1ar611 THR 45 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1ar611 ALA 46 H 0.00 0.20 0.03 -0.55 8.40 8.08 1ar611 ALA 46 HA 0.00 0.11 0.66 -0.75 4.34 4.35 1ar611 ALA 46 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1ar611 VAL 47 H 0.00 0.21 0.10 -0.55 8.24 8.00 1ar611 VAL 47 HA 0.00 0.17 0.19 -0.75 4.13 3.74 1ar611 VAL 47 HB 0.00 0.08 0.12 -0.04 2.12 2.27 1ar611 VAL 47 HG13 0.00 0.01 0.07 -0.04 0.97 1.01 1ar611 VAL 47 HG23 0.00 0.01 -0.05 -0.04 0.95 0.86 1ar611 GLU 48 H 0.00 0.03 -0.47 -0.55 8.60 7.62 1ar611 GLU 48 HA 0.00 0.08 0.38 -0.75 4.29 4.00 1ar611 GLU 48 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 1ar611 GLU 48 HB3 0.00 0.04 0.01 -0.04 1.99 2.01 1ar611 GLU 48 HG2 0.00 0.03 0.02 -0.04 2.34 2.34 1ar611 GLU 48 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1ar611 THR 49 H 0.00 0.39 -0.10 -0.55 8.28 8.02 1ar611 THR 49 HA 0.01 0.04 0.31 -0.75 4.39 4.00 1ar611 THR 49 HB 0.01 0.00 0.08 -0.04 4.32 4.37 1ar611 THR 49 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 1ar611 GLY 50 H 0.01 0.42 -0.51 -0.55 8.43 7.79 1ar611 GLY 50 HA2 0.01 0.05 0.30 -0.51 4.01 3.85 1ar611 GLY 50 HA3 0.01 0.13 0.75 -0.51 4.01 4.38 1ar611 ALA 51 H 0.01 -0.02 -0.25 -0.55 8.40 7.60 1ar611 ALA 51 HA 0.01 0.21 0.83 -0.75 4.34 4.64 1ar611 ALA 51 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 1ar611 THR 52 H 0.01 0.18 0.13 -0.55 8.28 8.05 1ar611 THR 52 HA 0.00 0.11 0.85 -0.75 4.39 4.60 1ar611 THR 52 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1ar611 THR 52 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 1ar611 ASN 53 H 0.00 0.11 0.07 -0.55 8.53 8.17 1ar611 ASN 53 HA 0.00 0.11 0.37 -0.75 4.76 4.49 1ar611 ASN 53 HB2 0.00 -0.06 0.08 -0.04 2.88 2.87 1ar611 ASN 53 HB3 0.00 -0.03 0.14 -0.04 2.79 2.86 1ar611 ASN 53 HD21 0.00 0.64 -0.01 -0.04 7.03 7.62 1ar611 ASN 53 HD22 0.00 -0.09 -0.07 -0.04 7.74 7.54 1ar611 PRO 54 HA 0.00 0.09 0.14 -0.51 4.44 4.16 1ar611 PRO 54 HB2 0.00 -0.02 0.23 -0.04 2.28 2.45 1ar611 PRO 54 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1ar611 PRO 54 HG2 0.00 -0.02 0.07 -0.04 2.03 2.05 1ar611 PRO 54 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1ar611 PRO 54 HD2 0.00 0.07 0.10 -0.04 3.68 3.81 1ar611 PRO 54 HD3 0.00 0.23 0.29 -0.04 3.65 4.13 1ar611 LEU 55 H 0.00 0.48 -0.01 -0.55 8.37 8.29 1ar611 LEU 55 HA 0.00 0.12 0.59 -0.75 4.35 4.30 1ar611 LEU 55 HB2 0.00 0.00 -0.02 -0.04 1.64 1.58 1ar611 LEU 55 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.56 1ar611 LEU 55 HG 0.00 0.00 -0.19 -0.04 1.64 1.41 1ar611 LEU 55 HD13 0.00 0.03 -0.26 -0.04 0.93 0.67 1ar611 LEU 55 HD23 0.00 0.03 -0.25 -0.04 0.89 0.63 1ar611 VAL 56 H 0.00 0.17 0.19 -0.55 8.24 8.05 1ar611 VAL 56 HA -0.00 0.25 0.73 -0.75 4.13 4.36 1ar611 VAL 56 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 1ar611 VAL 56 HG13 -0.00 0.05 -0.14 -0.04 0.97 0.83 1ar611 VAL 56 HG23 0.00 -0.03 -0.04 -0.04 0.95 0.84 1ar611 PRO 57 HA -0.00 0.05 0.36 -0.51 4.44 4.35 1ar611 PRO 57 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 1ar611 PRO 57 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1ar611 PRO 57 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1ar611 PRO 57 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 1ar611 PRO 57 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 1ar611 PRO 57 HD3 -0.00 0.20 0.17 -0.04 3.65 3.97 1ar611 SER 58 H 0.00 0.11 -0.19 -0.55 8.46 7.84 1ar611 SER 58 HA 0.01 0.23 0.31 -0.75 4.49 4.28 1ar611 SER 58 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1ar611 SER 58 HB3 0.01 0.07 0.08 -0.04 3.93 4.04 1ar611 ASP 59 H 0.00 0.54 -0.41 -0.55 8.40 7.99 1ar611 ASP 59 HA 0.00 0.11 0.78 -0.75 4.63 4.77 1ar611 ASP 59 HB2 0.00 0.10 0.07 -0.04 2.71 2.84 1ar611 ASP 59 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.58 1ar611 THR 60 H 0.00 0.37 0.05 -0.55 8.28 8.15 1ar611 THR 60 HA -0.00 0.22 0.95 -0.75 4.39 4.81 1ar611 THR 60 HB -0.00 -0.04 0.07 -0.04 4.32 4.32 1ar611 THR 60 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.97 1ar611 VAL 61 H 0.00 0.49 0.20 -0.55 8.24 8.38 1ar611 VAL 61 HA 0.00 0.19 0.75 -0.75 4.13 4.32 1ar611 VAL 61 HB 0.00 -0.03 0.12 -0.04 2.12 2.18 1ar611 VAL 61 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1ar611 VAL 61 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 1ar611 GLN 62 H 0.00 0.07 0.09 -0.55 8.47 8.09 1ar611 GLN 62 HA 0.01 0.27 0.83 -0.75 4.36 4.71 1ar611 GLN 62 HB2 0.01 -0.10 0.13 -0.04 2.15 2.14 1ar611 GLN 62 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1ar611 GLN 62 HG2 0.01 0.24 -0.22 -0.04 2.40 2.39 1ar611 GLN 62 HG3 0.01 -0.08 -0.09 -0.04 2.39 2.19 1ar611 GLN 62 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 1ar611 GLN 62 HE22 0.01 0.13 0.04 -0.04 7.69 7.82 1ar611 THR 63 H 0.01 0.28 0.32 -0.55 8.28 8.34 1ar611 THR 63 HA 0.01 0.22 1.05 -0.75 4.39 4.91 1ar611 THR 63 HB 0.01 0.10 0.03 -0.04 4.32 4.41 1ar611 THR 63 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.94 1ar611 ARG 64 H 0.01 0.15 0.09 -0.55 8.46 8.16 1ar611 ARG 64 HA 0.03 0.18 0.91 -0.75 4.34 4.71 1ar611 ARG 64 HB2 0.03 -0.00 0.12 -0.04 1.90 2.00 1ar611 ARG 64 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1ar611 ARG 64 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.57 1ar611 ARG 64 HG3 -0.01 0.02 -0.40 -0.04 1.67 1.24 1ar611 ARG 64 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 1ar611 ARG 64 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.10 1ar611 HIS 65 H 0.12 0.12 0.11 -0.55 8.41 8.21 1ar611 HIS 65 HA -0.01 0.29 0.64 -0.75 4.63 4.80 1ar611 HIS 65 HB2 -0.01 -0.09 0.16 -0.04 3.26 3.29 1ar611 HIS 65 HB3 -0.01 -0.02 0.16 -0.04 3.20 3.29 1ar611 HIS 65 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.82 1ar611 HIS 65 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1ar611 VAL 66 H -0.20 0.62 0.30 -0.55 8.24 8.42 1ar611 VAL 66 HA -0.23 0.17 0.83 -0.75 4.13 4.15 1ar611 VAL 66 HB -0.11 -0.09 0.13 -0.04 2.12 2.00 1ar611 VAL 66 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.62 1ar611 VAL 66 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.64 1ar611 VAL 67 H -0.25 0.20 0.07 -0.55 8.24 7.72 1ar611 VAL 67 HA -0.23 0.14 0.97 -0.75 4.13 4.26 1ar611 VAL 67 HB -0.15 -0.02 0.18 -0.04 2.12 2.09 1ar611 VAL 67 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 1ar611 VAL 67 HG23 -0.10 0.00 -0.03 -0.04 0.95 0.78 1ar611 GLN 68 H -0.18 0.22 0.05 -0.55 8.47 8.02 1ar611 GLN 68 HA -0.25 -0.06 0.55 -0.75 4.36 3.85 1ar611 GLN 68 HB2 -0.10 -0.06 -0.01 -0.04 2.15 1.94 1ar611 GLN 68 HB3 -0.09 0.19 -0.16 -0.04 2.02 1.93 1ar611 GLN 68 HG2 -0.04 0.11 -0.21 -0.04 2.40 2.21 1ar611 GLN 68 HG3 -0.05 0.04 -0.25 -0.04 2.39 2.09 1ar611 GLN 68 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.84 1ar611 GLN 68 HE22 -0.05 0.07 -0.04 -0.04 7.69 7.63 1ar611 HIS 69 H -0.23 0.08 0.24 -0.55 8.41 7.96 1ar611 HIS 69 HA -0.01 0.21 0.78 -0.75 4.63 4.86 1ar611 HIS 69 HB2 -0.01 -0.04 0.06 -0.04 3.26 3.23 1ar611 HIS 69 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.20 1ar611 HIS 69 HD2 -0.02 -0.04 0.06 -0.04 6.97 6.93 1ar611 HIS 69 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.59 1ar611 ARG 70 H 0.01 -0.02 0.04 -0.55 8.46 7.94 1ar611 ARG 70 HA 0.03 0.06 0.52 -0.75 4.34 4.20 1ar611 ARG 70 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 1ar611 ARG 70 HB3 0.00 0.09 0.00 -0.04 1.80 1.86 1ar611 ARG 70 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 1ar611 ARG 70 HG3 0.02 -0.09 0.08 -0.04 1.67 1.64 1ar611 ARG 70 HD2 -0.00 0.05 0.01 -0.04 3.22 3.23 1ar611 ARG 70 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1ar611 SER 71 H 0.01 0.13 0.23 -0.55 8.46 8.28 1ar611 SER 71 HA 0.00 0.29 0.92 -0.75 4.49 4.95 1ar611 SER 71 HB2 0.01 0.26 -0.20 -0.04 3.95 3.98 1ar611 SER 71 HB3 0.01 0.08 -0.18 -0.04 3.93 3.80 1ar611 ARG 72 H -0.00 0.38 0.13 -0.55 8.46 8.41 1ar611 ARG 72 HA -0.01 0.15 0.82 -0.75 4.34 4.54 1ar611 ARG 72 HB2 -0.01 0.10 0.11 -0.04 1.90 2.06 1ar611 ARG 72 HB3 -0.02 -0.04 0.13 -0.04 1.80 1.84 1ar611 ARG 72 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.60 1ar611 ARG 72 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.42 1ar611 ARG 72 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1ar611 ARG 72 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 1ar611 SER 73 H 0.00 0.11 -0.35 -0.55 8.46 7.67 1ar611 SER 73 HA 0.00 0.00 0.07 -0.75 4.49 3.81 1ar611 SER 73 HB2 0.00 -0.00 -0.06 -0.04 3.95 3.85 1ar611 SER 73 HB3 0.00 0.00 -0.02 -0.04 3.93 3.88 1ar611 GLU 74 H 0.00 0.13 -0.21 -0.55 8.60 7.97 1ar611 GLU 74 HA 0.01 0.11 0.43 -0.75 4.29 4.09 1ar611 GLU 74 HB2 0.00 -0.06 0.05 -0.04 2.09 2.05 1ar611 GLU 74 HB3 0.01 0.05 -0.07 -0.04 1.99 1.94 1ar611 GLU 74 HG2 0.01 0.08 0.08 -0.04 2.34 2.46 1ar611 GLU 74 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1ar611 SER 75 H -0.00 0.38 -0.38 -0.55 8.46 7.91 1ar611 SER 75 HA 0.03 0.28 0.99 -0.75 4.49 5.03 1ar611 SER 75 HB2 -0.08 0.01 0.15 -0.04 3.95 3.98 1ar611 SER 75 HB3 -0.03 -0.03 -0.02 -0.04 3.93 3.81 1ar611 SER 76 H 0.01 0.25 -0.17 -0.55 8.46 8.00 1ar611 SER 76 HA -0.01 0.11 0.59 -0.75 4.49 4.42 1ar611 SER 76 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 1ar611 SER 76 HB3 0.00 0.09 0.16 -0.04 3.93 4.14 1ar611 ILE 77 H -0.01 0.14 0.13 -0.55 8.25 7.96 1ar611 ILE 77 HA 0.14 0.14 0.30 -0.75 4.18 3.99 1ar611 ILE 77 HB -0.04 -0.03 0.14 -0.04 1.89 1.91 1ar611 ILE 77 HG12 -0.09 -0.05 0.14 -0.04 1.49 1.44 1ar611 ILE 77 HG13 -0.24 0.00 0.06 -0.04 1.21 0.98 1ar611 ILE 77 HG23 0.05 0.00 -0.20 -0.04 0.93 0.74 1ar611 ILE 77 HD13 -0.10 0.03 -0.03 -0.04 0.88 0.75 1ar611 GLU 78 H 0.05 0.03 -0.19 -0.55 8.60 7.94 1ar611 GLU 78 HA 0.11 0.09 0.30 -0.75 4.29 4.03 1ar611 GLU 78 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 1ar611 GLU 78 HB3 0.04 -0.04 0.09 -0.04 1.99 2.04 1ar611 GLU 78 HG2 0.04 -0.01 0.01 -0.04 2.34 2.35 1ar611 GLU 78 HG3 0.04 0.08 -0.07 -0.04 2.34 2.34 1ar611 SER 79 H 0.05 0.02 -0.21 -0.55 8.46 7.78 1ar611 SER 79 HA 0.02 -0.00 0.28 -0.75 4.49 4.03 1ar611 SER 79 HB2 0.04 -0.01 0.01 -0.04 3.95 3.94 1ar611 SER 79 HB3 0.02 0.06 0.09 -0.04 3.93 4.05 1ar611 PHE 80 H 0.15 0.55 -0.27 -0.55 8.34 8.22 1ar611 PHE 80 HA -0.16 0.02 0.39 -0.75 4.62 4.12 1ar611 PHE 80 HB2 -0.15 -0.01 -0.02 -0.04 3.15 2.92 1ar611 PHE 80 HB3 -0.22 0.10 0.04 -0.04 3.06 2.93 1ar611 PHE 80 HD2 -0.76 0.00 -0.05 -0.04 7.28 6.43 1ar611 PHE 80 HE2 -0.36 0.01 -0.01 -0.04 7.38 6.98 1ar611 PHE 80 HZ -0.34 -0.02 0.00 -0.04 7.32 6.93 1ar611 PHE 81 H 0.16 0.47 -0.19 -0.55 8.34 8.23 1ar611 PHE 81 HA -0.27 0.14 0.91 -0.75 4.62 4.64 1ar611 PHE 81 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 1ar611 PHE 81 HB3 -0.14 -0.05 0.16 -0.04 3.06 2.99 1ar611 PHE 81 HD2 -0.02 0.10 0.01 -0.04 7.28 7.33 1ar611 PHE 81 HE2 0.16 -0.07 -0.18 -0.04 7.38 7.24 1ar611 PHE 81 HZ 0.60 0.16 -0.22 -0.04 7.32 7.82 1ar611 ALA 82 H -0.00 0.35 -0.20 -0.55 8.40 8.00 1ar611 ALA 82 HA -0.02 0.03 0.37 -0.75 4.34 3.98 1ar611 ALA 82 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1ar611 ARG 83 H -0.05 0.87 0.26 -0.55 8.46 8.99 1ar611 ARG 83 HA -0.06 0.07 0.84 -0.75 4.34 4.44 1ar611 ARG 83 HB2 -0.09 0.04 -0.09 -0.04 1.90 1.72 1ar611 ARG 83 HB3 -0.06 0.01 -0.06 -0.04 1.80 1.65 1ar611 ARG 83 HG2 -0.10 0.05 -0.40 -0.04 1.67 1.18 1ar611 ARG 83 HG3 -0.11 -0.03 -0.11 -0.04 1.67 1.39 1ar611 ARG 83 HD2 -0.06 -0.07 -0.03 -0.04 3.22 3.02 1ar611 ARG 83 HD3 -0.06 -0.06 0.05 -0.04 3.22 3.12 1ar611 GLY 84 H -0.05 0.08 0.09 -0.55 8.43 8.00 1ar611 GLY 84 HA2 -0.02 0.23 0.52 -0.51 4.01 4.22 1ar611 GLY 84 HA3 -0.02 -0.05 0.19 -0.51 4.01 3.62 1ar611 ALA 85 H 0.01 0.55 0.25 -0.55 8.40 8.66 1ar611 ALA 85 HA 0.06 0.20 1.05 -0.75 4.34 4.89 1ar611 ALA 85 HB3 -0.03 0.01 0.05 -0.04 1.41 1.41 1ar611 CYS 86 H -0.00 0.12 0.14 -0.55 8.50 8.20 1ar611 CYS 86 HA -0.73 0.25 0.71 -0.75 4.58 4.05 1ar611 CYS 86 HB2 -0.27 0.00 0.10 -0.04 2.97 2.76 1ar611 CYS 86 HB3 -0.17 -0.05 0.14 -0.04 2.97 2.85 1ar611 VAL 87 H -0.37 0.65 0.47 -0.55 8.24 8.44 1ar611 VAL 87 HA -0.08 0.14 1.10 -0.75 4.13 4.54 1ar611 VAL 87 HB 0.14 0.08 0.19 -0.04 2.12 2.49 1ar611 VAL 87 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 1ar611 VAL 87 HG23 -0.15 0.02 -0.06 -0.04 0.95 0.73 1ar611 THR 88 H -0.45 0.24 0.27 -0.55 8.28 7.79 1ar611 THR 88 HA -0.31 0.12 0.33 -0.75 4.39 3.77 1ar611 THR 88 HB -1.26 0.13 -0.21 -0.04 4.32 2.94 1ar611 THR 88 HG23 -1.51 -0.02 -0.24 -0.04 1.22 -0.59 1ar611 ILE 89 H -0.27 0.27 0.12 -0.55 8.25 7.82 1ar611 ILE 89 HA -0.22 0.25 0.89 -0.75 4.18 4.35 1ar611 ILE 89 HB -0.11 -0.00 0.09 -0.04 1.89 1.83 1ar611 ILE 89 HG12 -0.15 0.05 -0.06 -0.04 1.49 1.28 1ar611 ILE 89 HG13 -0.16 -0.09 -0.32 -0.04 1.21 0.60 1ar611 ILE 89 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.61 1ar611 ILE 89 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 1ar611 MET 90 H -0.13 0.67 0.22 -0.55 8.47 8.69 1ar611 MET 90 HA -0.06 0.20 1.00 -0.75 4.52 4.90 1ar611 MET 90 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.13 1ar611 MET 90 HB3 0.04 0.01 -0.07 -0.04 2.03 1.97 1ar611 MET 90 HG2 -0.11 0.05 -0.20 -0.04 2.63 2.34 1ar611 MET 90 HG3 -0.25 -0.01 -0.22 -0.04 2.56 2.04 1ar611 MET 90 HE3 0.24 0.04 -0.32 -0.04 2.10 2.01 1ar611 THR 91 H -0.00 0.19 0.14 -0.55 8.28 8.06 1ar611 THR 91 HA 0.01 0.32 1.21 -0.75 4.39 5.17 1ar611 THR 91 HB -0.00 -0.03 0.08 -0.04 4.32 4.33 1ar611 THR 91 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 1ar611 VAL 92 H 0.05 0.72 0.37 -0.55 8.24 8.82 1ar611 VAL 92 HA 0.05 0.22 0.85 -0.75 4.13 4.49 1ar611 VAL 92 HB 0.09 0.13 0.19 -0.04 2.12 2.48 1ar611 VAL 92 HG13 0.15 -0.05 -0.29 -0.04 0.97 0.74 1ar611 VAL 92 HG23 0.19 -0.02 -0.20 -0.04 0.95 0.87 1ar611 ASP 93 H 0.00 0.59 0.38 -0.55 8.40 8.82 1ar611 ASP 93 HA -0.03 0.23 0.88 -0.75 4.63 4.96 1ar611 ASP 93 HB2 -0.04 0.01 0.18 -0.04 2.71 2.81 1ar611 ASP 93 HB3 -0.02 0.03 -0.05 -0.04 2.70 2.62 1ar611 ASN 94 H -0.09 0.36 0.21 -0.55 8.53 8.47 1ar611 ASN 94 HA -0.25 0.23 0.90 -0.75 4.76 4.89 1ar611 ASN 94 HB2 -0.18 -0.01 -0.06 -0.04 2.88 2.59 1ar611 ASN 94 HB3 -0.12 -0.06 0.25 -0.04 2.79 2.82 1ar611 ASN 94 HD21 -0.16 0.56 -0.32 -0.04 7.03 7.07 1ar611 ASN 94 HD22 -0.14 -0.10 -0.02 -0.04 7.74 7.43 1ar611 SER 95 H -0.18 0.13 -0.04 -0.55 8.46 7.83 1ar611 SER 95 HA -0.07 0.31 0.97 -0.75 4.49 4.95 1ar611 SER 95 HB2 -0.10 -0.02 -0.09 -0.04 3.95 3.70 1ar611 SER 95 HB3 -0.09 0.09 -0.02 -0.04 3.93 3.87 1ar611 ALA 96 H -0.24 0.19 0.08 -0.55 8.40 7.88 1ar611 ALA 96 HA -0.68 0.00 0.59 -0.75 4.34 3.50 1ar611 ALA 96 HB3 -0.56 0.03 0.07 -0.04 1.41 0.91 1ar611 SER 97 H -0.16 0.08 0.23 -0.55 8.46 8.08 1ar611 SER 97 HA -0.03 0.11 0.68 -0.75 4.49 4.50 1ar611 SER 97 HB2 0.07 0.00 0.18 -0.04 3.95 4.16 1ar611 SER 97 HB3 0.07 0.06 0.03 -0.04 3.93 4.05 1ar611 THR 98 H -0.01 0.85 0.31 -0.55 8.28 8.89 1ar611 THR 98 HA -0.00 0.15 0.79 -0.75 4.39 4.58 1ar611 THR 98 HB -0.01 -0.08 0.04 -0.04 4.32 4.23 1ar611 THR 98 HG23 -0.05 0.07 -0.25 -0.04 1.22 0.95 1ar611 THR 99 H 0.01 0.14 0.08 -0.55 8.28 7.96 1ar611 THR 99 HA 0.02 0.03 0.14 -0.75 4.39 3.83 1ar611 THR 99 HB 0.02 0.04 -0.01 -0.04 4.32 4.33 1ar611 THR 99 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1ar611 ASN 100 H 0.01 0.03 -0.08 -0.55 8.53 7.93 1ar611 ASN 100 HA 0.02 0.25 1.08 -0.75 4.76 5.36 1ar611 ASN 100 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 1ar611 ASN 100 HB3 0.01 -0.05 0.06 -0.04 2.79 2.77 1ar611 ASN 100 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.90 1ar611 ASN 100 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 1ar611 LYS 101 H 0.01 0.51 0.05 -0.55 8.42 8.43 1ar611 LYS 101 HA 0.02 0.07 0.58 -0.75 4.32 4.23 1ar611 LYS 101 HB2 0.00 0.08 0.05 -0.04 1.87 1.96 1ar611 LYS 101 HB3 -0.00 -0.11 -0.01 -0.04 1.79 1.63 1ar611 LYS 101 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.27 1ar611 LYS 101 HG3 -0.01 0.12 -0.39 -0.04 1.46 1.14 1ar611 LYS 101 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 1ar611 LYS 101 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1ar611 LYS 101 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1ar611 LYS 101 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.84 1ar611 ASP 102 H 0.04 0.15 0.08 -0.55 8.40 8.12 1ar611 ASP 102 HA 0.05 0.04 0.89 -0.75 4.63 4.85 1ar611 ASP 102 HB2 0.12 0.07 0.04 -0.04 2.71 2.89 1ar611 ASP 102 HB3 0.19 -0.05 0.15 -0.04 2.70 2.95 1ar611 LYS 103 H 0.04 0.03 0.17 -0.55 8.42 8.10 1ar611 LYS 103 HA -0.10 0.01 0.47 -0.75 4.32 3.94 1ar611 LYS 103 HB2 -0.36 0.15 0.20 -0.04 1.87 1.83 1ar611 LYS 103 HB3 -0.31 -0.13 0.19 -0.04 1.79 1.50 1ar611 LYS 103 HG2 -0.29 0.05 -0.20 -0.04 1.46 0.98 1ar611 LYS 103 HG3 -0.32 -0.24 0.06 -0.04 1.46 0.91 1ar611 LYS 103 HD2 -0.91 -0.01 -0.01 -0.04 1.69 0.72 1ar611 LYS 103 HD3 -2.54 -0.09 0.02 -0.04 1.68 -0.97 1ar611 LYS 103 HE2 -0.60 -0.06 0.07 -0.04 2.99 2.37 1ar611 LYS 103 HE3 -0.47 0.07 0.22 -0.04 2.99 2.77 1ar611 LEU 104 H -0.04 0.03 0.17 -0.55 8.37 7.98 1ar611 LEU 104 HA 0.02 0.15 0.73 -0.75 4.35 4.50 1ar611 LEU 104 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 1ar611 LEU 104 HB3 -0.01 -0.20 0.21 -0.04 1.64 1.60 1ar611 LEU 104 HG 0.00 0.07 -0.26 -0.04 1.64 1.41 1ar611 LEU 104 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 1ar611 LEU 104 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 1ar611 PHE 105 H 0.03 0.22 0.29 -0.55 8.34 8.32 1ar611 PHE 105 HA 0.11 0.16 1.08 -0.75 4.62 5.21 1ar611 PHE 105 HB2 0.29 0.23 0.15 -0.04 3.15 3.78 1ar611 PHE 105 HB3 0.22 -0.09 0.07 -0.04 3.06 3.22 1ar611 PHE 105 HD2 0.33 0.07 -0.16 -0.04 7.28 7.48 1ar611 PHE 105 HE2 0.17 0.07 -0.27 -0.04 7.38 7.30 1ar611 PHE 105 HZ 0.12 0.19 -0.43 -0.04 7.32 7.16 1ar611 ALA 106 H 0.32 0.48 0.30 -0.55 8.40 8.95 1ar611 ALA 106 HA 0.00 0.23 1.06 -0.75 4.34 4.87 1ar611 ALA 106 HB3 0.11 0.06 -0.02 -0.04 1.41 1.52 1ar611 VAL 107 H 0.08 0.22 0.23 -0.55 8.24 8.23 1ar611 VAL 107 HA 0.22 0.32 1.05 -0.75 4.13 4.97 1ar611 VAL 107 HB 0.07 -0.03 0.14 -0.04 2.12 2.26 1ar611 VAL 107 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 1ar611 VAL 107 HG23 0.27 0.01 -0.19 -0.04 0.95 1.00 1ar611 TRP 108 H 0.28 0.73 0.31 -0.55 7.97 8.74 1ar611 TRP 108 HA 0.02 0.16 1.00 -0.75 4.62 5.04 1ar611 TRP 108 HB2 0.04 0.00 -0.16 -0.04 3.23 3.07 1ar611 TRP 108 HB3 0.06 -0.04 0.03 -0.04 3.23 3.24 1ar611 TRP 108 HD1 -0.00 -0.01 0.06 -0.04 7.22 7.23 1ar611 TRP 108 HE1 -0.03 -0.01 0.00 -0.04 10.20 10.12 1ar611 TRP 108 HE3 0.06 -0.04 -0.14 -0.04 7.59 7.43 1ar611 TRP 108 HZ2 -0.04 0.16 0.04 -0.04 7.44 7.56 1ar611 TRP 108 HZ3 0.01 0.02 -0.13 -0.04 7.13 6.99 1ar611 TRP 108 HH2 -0.04 0.08 -0.02 -0.04 7.19 7.16 1ar611 LYS 109 H -0.25 0.16 0.10 -0.55 8.42 7.88 1ar611 LYS 109 HA -0.33 0.19 0.71 -0.75 4.32 4.14 1ar611 LYS 109 HB2 -0.18 -0.04 0.12 -0.04 1.87 1.74 1ar611 LYS 109 HB3 -0.31 0.00 0.12 -0.04 1.79 1.56 1ar611 LYS 109 HG2 -0.24 0.10 0.03 -0.04 1.46 1.31 1ar611 LYS 109 HG3 -0.16 -0.03 -0.02 -0.04 1.46 1.21 1ar611 LYS 109 HD2 -0.11 -0.03 0.02 -0.04 1.69 1.53 1ar611 LYS 109 HD3 -0.14 -0.01 0.04 -0.04 1.68 1.53 1ar611 LYS 109 HE2 -0.14 -0.16 0.15 -0.04 2.99 2.79 1ar611 LYS 109 HE3 -0.13 0.28 0.23 -0.04 2.99 3.33 1ar611 ILE 110 H -0.49 0.58 0.28 -0.55 8.25 8.07 1ar611 ILE 110 HA -2.26 -0.05 0.34 -0.75 4.18 1.45 1ar611 ILE 110 HB -0.14 -0.01 -0.07 -0.04 1.89 1.64 1ar611 ILE 110 HG12 -0.11 -0.06 -0.12 -0.04 1.49 1.17 1ar611 ILE 110 HG13 -0.28 0.02 -0.03 -0.04 1.21 0.89 1ar611 ILE 110 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.53 1ar611 ILE 110 HD13 0.01 0.03 -0.31 -0.04 0.88 0.57 1ar611 THR 111 H -0.46 0.26 0.21 -0.55 8.28 7.74 1ar611 THR 111 HA -0.15 0.09 0.46 -0.75 4.39 4.04 1ar611 THR 111 HB -0.22 0.21 -0.11 -0.04 4.32 4.16 1ar611 THR 111 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 1ar611 TYR 112 H -0.49 0.22 0.12 -0.55 8.29 7.60 1ar611 TYR 112 HA 0.06 0.24 1.04 -0.75 4.56 5.14 1ar611 TYR 112 HB2 -0.04 -0.05 0.11 -0.04 3.06 3.04 1ar611 TYR 112 HB3 -0.03 0.02 0.02 -0.04 2.98 2.95 1ar611 TYR 112 HD2 -0.09 -0.03 -0.18 -0.04 7.15 6.80 1ar611 TYR 112 HE2 -0.12 0.05 -0.06 -0.04 6.85 6.67 1ar611 LYS 113 H -0.16 0.03 -0.07 -0.55 8.42 7.67 1ar611 LYS 113 HA -0.06 0.31 0.85 -0.75 4.32 4.67 1ar611 LYS 113 HB2 -0.18 -0.05 0.07 -0.04 1.87 1.67 1ar611 LYS 113 HB3 -0.16 0.08 0.15 -0.04 1.79 1.81 1ar611 LYS 113 HG2 -0.19 0.09 -0.02 -0.04 1.46 1.30 1ar611 LYS 113 HG3 -0.67 -0.19 -0.00 -0.04 1.46 0.56 1ar611 LYS 113 HD2 -0.25 -0.09 0.09 -0.04 1.69 1.40 1ar611 LYS 113 HD3 -0.18 0.09 0.16 -0.04 1.68 1.71 1ar611 LYS 113 HE2 -0.16 0.05 0.06 -0.04 2.99 2.89 1ar611 LYS 113 HE3 -0.39 -0.11 0.05 -0.04 2.99 2.49 1ar611 ASP 114 H 0.09 0.07 -0.20 -0.55 8.40 7.81 1ar611 ASP 114 HA 0.03 0.13 0.81 -0.75 4.63 4.83 1ar611 ASP 114 HB2 0.17 0.20 0.14 -0.04 2.71 3.18 1ar611 ASP 114 HB3 0.07 -0.05 0.06 -0.04 2.70 2.74 1ar611 THR 115 H 0.03 0.08 -0.11 -0.55 8.28 7.73 1ar611 THR 115 HA 0.00 0.21 0.85 -0.75 4.39 4.70 1ar611 THR 115 HB -0.01 -0.18 0.18 -0.04 4.32 4.26 1ar611 THR 115 HG23 -0.06 0.04 -0.26 -0.04 1.22 0.89 1ar611 VAL 116 H 0.04 0.05 0.15 -0.55 8.24 7.93 1ar611 VAL 116 HA -0.01 0.42 1.31 -0.75 4.13 5.11 1ar611 VAL 116 HB 0.33 0.03 0.04 -0.04 2.12 2.48 1ar611 VAL 116 HG13 0.18 0.02 -0.12 -0.04 0.97 1.01 1ar611 VAL 116 HG23 0.10 -0.00 0.00 -0.04 0.95 1.00 1ar611 GLN 117 H 0.04 0.05 0.13 -0.55 8.47 8.15 1ar611 GLN 117 HA 0.09 0.14 0.34 -0.75 4.36 4.17 1ar611 GLN 117 HB2 0.01 -0.05 0.20 -0.04 2.15 2.27 1ar611 GLN 117 HB3 0.01 0.10 0.04 -0.04 2.02 2.13 1ar611 GLN 117 HG2 0.04 0.07 0.03 -0.04 2.40 2.50 1ar611 GLN 117 HG3 0.04 -0.09 0.09 -0.04 2.39 2.39 1ar611 GLN 117 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1ar611 GLN 117 HE22 0.00 -0.03 0.07 -0.04 7.69 7.69 1ar611 LEU 118 H 0.01 0.09 -0.02 -0.55 8.37 7.90 1ar611 LEU 118 HA 0.01 0.12 0.43 -0.75 4.35 4.16 1ar611 LEU 118 HB2 -0.03 0.00 0.10 -0.04 1.64 1.68 1ar611 LEU 118 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 1ar611 LEU 118 HG -0.17 -0.00 -0.19 -0.04 1.64 1.23 1ar611 LEU 118 HD13 -0.02 0.01 0.07 -0.04 0.93 0.95 1ar611 LEU 118 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 1ar611 ARG 119 H 0.02 0.07 -0.37 -0.55 8.46 7.63 1ar611 ARG 119 HA -0.09 -0.01 0.29 -0.75 4.34 3.77 1ar611 ARG 119 HB2 0.03 0.21 0.12 -0.04 1.90 2.21 1ar611 ARG 119 HB3 -0.10 0.08 0.13 -0.04 1.80 1.86 1ar611 ARG 119 HG2 -0.16 0.00 -0.18 -0.04 1.67 1.30 1ar611 ARG 119 HG3 0.09 -0.06 -0.00 -0.04 1.67 1.65 1ar611 ARG 119 HD2 -0.32 -0.03 0.09 -0.04 3.22 2.92 1ar611 ARG 119 HD3 -1.27 -0.02 0.05 -0.04 3.22 1.94 1ar611 ARG 120 H 0.17 0.52 -0.13 -0.55 8.46 8.46 1ar611 ARG 120 HA 0.28 0.01 0.29 -0.75 4.34 4.17 1ar611 ARG 120 HB2 0.28 0.05 0.14 -0.04 1.90 2.33 1ar611 ARG 120 HB3 0.18 0.05 0.11 -0.04 1.80 2.10 1ar611 ARG 120 HG2 0.06 0.01 -0.06 -0.04 1.67 1.64 1ar611 ARG 120 HG3 0.07 -0.09 0.09 -0.04 1.67 1.70 1ar611 ARG 120 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.20 1ar611 ARG 120 HD3 0.10 -0.03 -0.03 -0.04 3.22 3.22 1ar611 LYS 121 H 0.17 0.40 -0.15 -0.55 8.42 8.28 1ar611 LYS 121 HA 0.57 0.01 0.39 -0.75 4.32 4.54 1ar611 LYS 121 HB2 0.13 0.06 0.21 -0.04 1.87 2.24 1ar611 LYS 121 HB3 -0.11 -0.01 0.03 -0.04 1.79 1.66 1ar611 LYS 121 HG2 0.03 -0.04 0.03 -0.04 1.46 1.43 1ar611 LYS 121 HG3 0.06 0.11 0.09 -0.04 1.46 1.69 1ar611 LYS 121 HD2 -0.18 -0.09 -0.03 -0.04 1.69 1.34 1ar611 LYS 121 HD3 -0.18 -0.04 -0.02 -0.04 1.68 1.41 1ar611 LYS 121 HE2 -1.35 0.00 -0.02 -0.04 2.99 1.58 1ar611 LYS 121 HE3 -1.09 -0.06 0.02 -0.04 2.99 1.82 1ar611 LEU 122 H 0.18 0.62 -0.01 -0.55 8.37 8.62 1ar611 LEU 122 HA 0.53 -0.02 0.31 -0.75 4.35 4.41 1ar611 LEU 122 HB2 -0.39 0.11 0.10 -0.04 1.64 1.42 1ar611 LEU 122 HB3 -0.65 -0.04 -0.04 -0.04 1.64 0.86 1ar611 LEU 122 HG -0.13 0.06 0.00 -0.04 1.64 1.53 1ar611 LEU 122 HD13 -0.95 -0.03 -0.11 -0.04 0.93 -0.21 1ar611 LEU 122 HD23 -0.37 -0.01 -0.06 -0.04 0.89 0.41 1ar611 GLU 123 H 0.18 0.55 -0.23 -0.55 8.60 8.56 1ar611 GLU 123 HA 0.45 0.20 0.56 -0.75 4.29 4.75 1ar611 GLU 123 HB2 0.24 0.06 0.08 -0.04 2.09 2.43 1ar611 GLU 123 HB3 0.39 -0.06 0.11 -0.04 1.99 2.38 1ar611 GLU 123 HG2 0.09 0.02 0.01 -0.04 2.34 2.42 1ar611 GLU 123 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.31 1ar611 PHE 124 H 0.39 0.47 -0.42 -0.55 8.34 8.22 1ar611 PHE 124 HA -0.15 0.14 0.65 -0.75 4.62 4.50 1ar611 PHE 124 HB2 -0.36 0.22 0.10 -0.04 3.15 3.07 1ar611 PHE 124 HB3 -1.09 -0.14 0.01 -0.04 3.06 1.80 1ar611 PHE 124 HD2 -0.07 0.09 0.12 -0.04 7.28 7.38 1ar611 PHE 124 HE2 0.01 -0.06 -0.02 -0.04 7.38 7.26 1ar611 PHE 124 HZ -0.01 -0.06 -0.00 -0.04 7.32 7.20 1ar611 PHE 125 H 0.37 0.45 -0.23 -0.55 8.34 8.38 1ar611 PHE 125 HA 0.22 0.16 0.82 -0.75 4.62 5.06 1ar611 PHE 125 HB2 0.36 0.08 -0.02 -0.04 3.15 3.52 1ar611 PHE 125 HB3 0.22 -0.01 -0.01 -0.04 3.06 3.23 1ar611 PHE 125 HD2 0.33 0.05 -0.18 -0.04 7.28 7.44 1ar611 PHE 125 HE2 0.20 -0.02 -0.09 -0.04 7.38 7.43 1ar611 PHE 125 HZ -0.12 -0.03 -0.07 -0.04 7.32 7.06 1ar611 THR 126 H 0.25 0.61 0.37 -0.55 8.28 8.96 1ar611 THR 126 HA 0.29 0.08 0.54 -0.75 4.39 4.55 1ar611 THR 126 HB -0.29 -0.04 0.15 -0.04 4.32 4.11 1ar611 THR 126 HG23 -0.66 -0.05 -0.01 -0.04 1.22 0.46 1ar611 TYR 127 H 0.23 0.40 0.23 -0.55 8.29 8.60 1ar611 TYR 127 HA -0.09 0.28 1.19 -0.75 4.56 5.19 1ar611 TYR 127 HB2 0.20 -0.12 -0.01 -0.04 3.06 3.09 1ar611 TYR 127 HB3 0.00 0.00 0.01 -0.04 2.98 2.95 1ar611 TYR 127 HD2 0.08 -0.00 -0.08 -0.04 7.15 7.10 1ar611 TYR 127 HE2 0.06 -0.00 -0.03 -0.04 6.85 6.84 1ar611 SER 128 H 0.26 0.48 0.32 -0.55 8.46 8.97 1ar611 SER 128 HA 0.44 0.21 0.88 -0.75 4.49 5.27 1ar611 SER 128 HB2 0.39 0.06 0.10 -0.04 3.95 4.46 1ar611 SER 128 HB3 0.34 0.08 -0.13 -0.04 3.93 4.18 1ar611 ARG 129 H 0.22 0.66 0.40 -0.55 8.46 9.19 1ar611 ARG 129 HA -0.37 0.08 0.93 -0.75 4.34 4.23 1ar611 ARG 129 HB2 0.11 -0.06 0.17 -0.04 1.90 2.08 1ar611 ARG 129 HB3 -0.21 0.04 0.04 -0.04 1.80 1.62 1ar611 ARG 129 HG2 -1.32 -0.01 0.11 -0.04 1.67 0.40 1ar611 ARG 129 HG3 -0.24 -0.05 -0.03 -0.04 1.67 1.31 1ar611 ARG 129 HD2 -0.25 0.21 0.09 -0.04 3.22 3.22 1ar611 ARG 129 HD3 0.16 -0.09 0.01 -0.04 3.22 3.26 1ar611 PHE 130 H -0.14 0.22 0.18 -0.55 8.34 8.05 1ar611 PHE 130 HA 0.07 0.29 0.31 -0.75 4.62 4.54 1ar611 PHE 130 HB2 0.03 0.19 -0.06 -0.04 3.15 3.26 1ar611 PHE 130 HB3 0.00 0.04 -0.04 -0.04 3.06 3.02 1ar611 PHE 130 HD2 0.08 0.06 -0.56 -0.04 7.28 6.82 1ar611 PHE 130 HE2 0.07 -0.00 -0.18 -0.04 7.38 7.22 1ar611 PHE 130 HZ -0.13 -0.02 -0.14 -0.04 7.32 6.99 1ar611 ASP 131 H 0.26 0.61 0.19 -0.55 8.40 8.91 1ar611 ASP 131 HA 0.20 0.14 0.74 -0.75 4.63 4.95 1ar611 ASP 131 HB2 0.14 -0.03 0.01 -0.04 2.71 2.79 1ar611 ASP 131 HB3 0.14 0.05 -0.02 -0.04 2.70 2.83 1ar611 MET 132 H 0.15 0.62 0.24 -0.55 8.47 8.93 1ar611 MET 132 HA 0.15 0.25 1.13 -0.75 4.52 5.30 1ar611 MET 132 HB2 0.21 0.03 -0.03 -0.04 2.15 2.31 1ar611 MET 132 HB3 0.06 -0.05 0.11 -0.04 2.03 2.11 1ar611 MET 132 HG2 0.03 0.03 -0.26 -0.04 2.63 2.40 1ar611 MET 132 HG3 0.15 0.00 -0.13 -0.04 2.56 2.54 1ar611 MET 132 HE3 -0.00 0.00 -0.13 -0.04 2.10 1.93 1ar611 GLU 133 H -0.01 0.73 0.36 -0.55 8.60 9.14 1ar611 GLU 133 HA 0.01 0.23 1.14 -0.75 4.29 4.91 1ar611 GLU 133 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 1ar611 GLU 133 HB3 -0.04 -0.04 0.21 -0.04 1.99 2.07 1ar611 GLU 133 HG2 -0.03 0.05 -0.33 -0.04 2.34 1.99 1ar611 GLU 133 HG3 -0.00 0.00 -0.09 -0.04 2.34 2.21 1ar611 LEU 134 H -0.00 0.64 0.28 -0.55 8.37 8.74 1ar611 LEU 134 HA -0.17 0.41 1.24 -0.75 4.35 5.07 1ar611 LEU 134 HB2 0.02 -0.03 0.10 -0.04 1.64 1.69 1ar611 LEU 134 HB3 -0.50 -0.03 -0.08 -0.04 1.64 0.99 1ar611 LEU 134 HG -0.01 -0.02 -0.26 -0.04 1.64 1.31 1ar611 LEU 134 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 1ar611 LEU 134 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.64 1ar611 THR 135 H -0.23 0.63 0.34 -0.55 8.28 8.48 1ar611 THR 135 HA -0.10 0.38 1.16 -0.75 4.39 5.08 1ar611 THR 135 HB -0.08 -0.11 0.06 -0.04 4.32 4.15 1ar611 THR 135 HG23 -0.07 0.01 -0.15 -0.04 1.22 0.97 1ar611 PHE 136 H 0.13 0.68 0.18 -0.55 8.34 8.78 1ar611 PHE 136 HA -0.01 0.33 1.18 -0.75 4.62 5.37 1ar611 PHE 136 HB2 -0.19 -0.11 0.12 -0.04 3.15 2.93 1ar611 PHE 136 HB3 -0.17 -0.01 -0.12 -0.04 3.06 2.72 1ar611 PHE 136 HD2 -0.04 0.03 -0.27 -0.04 7.28 6.95 1ar611 PHE 136 HE2 0.02 0.01 -0.19 -0.04 7.38 7.18 1ar611 PHE 136 HZ 0.03 0.02 -0.18 -0.04 7.32 7.16 1ar611 VAL 137 H 0.11 0.62 0.28 -0.55 8.24 8.71 1ar611 VAL 137 HA -0.12 0.12 0.96 -0.75 4.13 4.34 1ar611 VAL 137 HB 0.15 -0.03 0.18 -0.04 2.12 2.38 1ar611 VAL 137 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.78 1ar611 VAL 137 HG23 -0.18 0.01 -0.07 -0.04 0.95 0.67 1ar611 VAL 138 H -0.23 0.22 0.18 -0.55 8.24 7.87 1ar611 VAL 138 HA -0.15 0.35 1.19 -0.75 4.13 4.77 1ar611 VAL 138 HB -0.29 -0.03 0.06 -0.04 2.12 1.82 1ar611 VAL 138 HG13 -0.60 -0.00 -0.25 -0.04 0.97 0.08 1ar611 VAL 138 HG23 -0.61 0.01 -0.24 -0.04 0.95 0.08 1ar611 THR 139 H -0.01 0.65 0.37 -0.55 8.28 8.74 1ar611 THR 139 HA 0.22 0.18 1.11 -0.75 4.39 5.14 1ar611 THR 139 HB 0.06 0.05 0.02 -0.04 4.32 4.42 1ar611 THR 139 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.02 1ar611 ALA 140 H 0.31 0.20 0.22 -0.55 8.40 8.58 1ar611 ALA 140 HA -0.01 0.32 1.14 -0.75 4.34 5.04 1ar611 ALA 140 HB3 -0.30 -0.02 -0.05 -0.04 1.41 1.00 1ar611 ASN 141 H -0.11 0.66 0.34 -0.55 8.53 8.87 1ar611 ASN 141 HA -0.20 0.07 0.50 -0.75 4.76 4.37 1ar611 ASN 141 HB2 0.00 0.06 0.12 -0.04 2.88 3.02 1ar611 ASN 141 HB3 -0.01 0.06 -0.05 -0.04 2.79 2.74 1ar611 ASN 141 HD21 0.00 -0.08 -0.17 -0.04 7.03 6.75 1ar611 ASN 141 HD22 0.02 0.31 -0.30 -0.04 7.74 7.73 1ar611 PHE 142 H -0.02 0.14 0.16 -0.55 8.34 8.08 1ar611 PHE 142 HA -0.06 0.24 0.94 -0.75 4.62 4.99 1ar611 PHE 142 HB2 -0.05 -0.02 0.10 -0.04 3.15 3.13 1ar611 PHE 142 HB3 -0.06 0.07 0.07 -0.04 3.06 3.11 1ar611 PHE 142 HD2 -0.09 0.03 -0.00 -0.04 7.28 7.18 1ar611 PHE 142 HE2 -0.21 -0.03 -0.09 -0.04 7.38 7.01 1ar611 PHE 142 HZ -0.85 -0.11 0.02 -0.04 7.32 6.34 1ar611 THR 143 H 0.12 0.29 0.25 -0.55 8.28 8.39 1ar611 THR 143 HA 0.05 0.24 0.94 -0.75 4.39 4.86 1ar611 THR 143 HB 0.02 -0.00 0.03 -0.04 4.32 4.32 1ar611 THR 143 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1ar611 GLU 144 H 0.06 0.11 0.18 -0.55 8.60 8.41 1ar611 GLU 144 HA 0.00 0.30 1.18 -0.75 4.29 5.02 1ar611 GLU 144 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1ar611 GLU 144 HB3 0.00 0.07 0.00 -0.04 1.99 2.02 1ar611 GLU 144 HG2 0.02 -0.05 0.21 -0.04 2.34 2.48 1ar611 GLU 144 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 1ar611 THR 145 H -0.02 0.15 0.14 -0.55 8.28 8.00 1ar611 THR 145 HA -0.05 0.11 0.10 -0.75 4.39 3.80 1ar611 THR 145 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1ar611 THR 145 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 1ar611 ASN 146 H -0.05 0.02 -0.31 -0.55 8.53 7.64 1ar611 ASN 146 HA -0.07 -0.03 0.39 -0.75 4.76 4.30 1ar611 ASN 146 HB2 -0.04 -0.01 0.10 -0.04 2.88 2.89 1ar611 ASN 146 HB3 -0.06 0.02 0.12 -0.04 2.79 2.83 1ar611 ASN 146 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 1ar611 ASN 146 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1ar611 ASN 147 H -0.09 0.15 0.29 -0.55 8.53 8.34 1ar611 ASN 147 HA -0.16 0.10 0.49 -0.75 4.76 4.43 1ar611 ASN 147 HB2 -0.06 -0.01 0.19 -0.04 2.88 2.96 1ar611 ASN 147 HB3 -0.05 -0.02 -0.11 -0.04 2.79 2.56 1ar611 ASN 147 HD21 -0.03 -0.01 0.05 -0.04 7.03 6.99 1ar611 ASN 147 HD22 -0.05 0.06 0.10 -0.04 7.74 7.81 1ar611 GLY 148 H -0.11 -0.04 -0.79 -0.55 8.43 6.94 1ar611 GLY 148 HA2 -0.02 0.04 0.65 -0.51 4.01 4.17 1ar611 GLY 148 HA3 -0.04 -0.04 0.21 -0.51 4.01 3.63 1ar611 HIS 149 H 0.10 0.06 0.11 -0.55 8.41 8.13 1ar611 HIS 149 HA 0.04 0.29 0.83 -0.75 4.63 5.04 1ar611 HIS 149 HB2 -0.00 -0.01 0.01 -0.04 3.26 3.22 1ar611 HIS 149 HB3 0.04 -0.00 0.02 -0.04 3.20 3.21 1ar611 HIS 149 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.85 1ar611 HIS 149 HE1 0.14 -0.01 0.02 -0.04 7.75 7.85 1ar611 ALA 150 H 0.29 0.21 0.16 -0.55 8.40 8.52 1ar611 ALA 150 HA 0.10 0.14 0.64 -0.75 4.34 4.47 1ar611 ALA 150 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1ar611 LEU 151 H 0.02 0.14 0.07 -0.55 8.37 8.05 1ar611 LEU 151 HA 0.06 0.17 0.82 -0.75 4.35 4.65 1ar611 LEU 151 HB2 -0.01 0.02 0.02 -0.04 1.64 1.64 1ar611 LEU 151 HB3 0.00 -0.00 0.08 -0.04 1.64 1.68 1ar611 LEU 151 HG 0.02 -0.05 -0.14 -0.04 1.64 1.42 1ar611 LEU 151 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1ar611 LEU 151 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1ar611 ASN 152 H 0.02 0.11 0.09 -0.55 8.53 8.20 1ar611 ASN 152 HA -0.00 -0.00 0.23 -0.75 4.76 4.22 1ar611 ASN 152 HB2 0.05 -0.01 0.12 -0.04 2.88 3.00 1ar611 ASN 152 HB3 0.03 -0.01 0.09 -0.04 2.79 2.87 1ar611 ASN 152 HD21 0.14 0.36 -0.00 -0.04 7.03 7.49 1ar611 ASN 152 HD22 0.06 -0.09 -0.12 -0.04 7.74 7.55 1ar611 GLN 153 H -0.07 0.08 0.16 -0.55 8.47 8.09 1ar611 GLN 153 HA -0.12 0.14 0.88 -0.75 4.36 4.52 1ar611 GLN 153 HB2 -0.17 -0.05 0.08 -0.04 2.15 1.96 1ar611 GLN 153 HB3 -0.59 0.03 -0.07 -0.04 2.02 1.35 1ar611 GLN 153 HG2 -0.22 0.01 -0.00 -0.04 2.40 2.15 1ar611 GLN 153 HG3 -0.18 0.14 0.01 -0.04 2.39 2.32 1ar611 GLN 153 HE21 -0.16 -0.01 -0.11 -0.04 6.97 6.65 1ar611 GLN 153 HE22 -0.19 0.04 -0.04 -0.04 7.69 7.45 1ar611 VAL 154 H -0.12 0.12 0.24 -0.55 8.24 7.93 1ar611 VAL 154 HA 0.11 0.30 1.05 -0.75 4.13 4.83 1ar611 VAL 154 HB 0.03 -0.09 0.11 -0.04 2.12 2.13 1ar611 VAL 154 HG13 0.19 0.02 -0.21 -0.04 0.97 0.94 1ar611 VAL 154 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 1ar611 TYR 155 H 0.41 0.74 0.31 -0.55 8.29 9.20 1ar611 TYR 155 HA 0.06 0.26 1.15 -0.75 4.56 5.28 1ar611 TYR 155 HB2 0.22 -0.05 0.06 -0.04 3.06 3.25 1ar611 TYR 155 HB3 0.07 0.03 -0.04 -0.04 2.98 3.00 1ar611 TYR 155 HD2 0.19 0.11 -0.19 -0.04 7.15 7.22 1ar611 TYR 155 HE2 0.22 -0.01 -0.18 -0.04 6.85 6.83 1ar611 GLN 156 H 0.02 0.56 0.30 -0.55 8.47 8.81 1ar611 GLN 156 HA -0.34 0.36 1.12 -0.75 4.36 4.75 1ar611 GLN 156 HB2 -0.25 -0.01 -0.01 -0.04 2.15 1.83 1ar611 GLN 156 HB3 -0.14 -0.05 0.14 -0.04 2.02 1.94 1ar611 GLN 156 HG2 0.02 -0.04 -0.37 -0.04 2.40 1.97 1ar611 GLN 156 HG3 -0.93 0.01 -0.16 -0.04 2.39 1.27 1ar611 GLN 156 HE21 0.32 0.35 -0.00 -0.04 6.97 7.60 1ar611 GLN 156 HE22 0.08 -0.04 -0.14 -0.04 7.69 7.54 1ar611 ILE 157 H -0.16 0.69 0.22 -0.55 8.25 8.45 1ar611 ILE 157 HA 0.06 0.21 0.93 -0.75 4.18 4.64 1ar611 ILE 157 HB -0.28 -0.06 0.20 -0.04 1.89 1.71 1ar611 ILE 157 HG12 -0.12 -0.00 -0.15 -0.04 1.49 1.18 1ar611 ILE 157 HG13 -0.09 -0.01 -0.20 -0.04 1.21 0.86 1ar611 ILE 157 HG23 -0.26 0.00 -0.17 -0.04 0.93 0.46 1ar611 ILE 157 HD13 -0.68 -0.01 -0.11 -0.04 0.88 0.04 1ar611 MET 158 H 0.18 0.76 0.23 -0.55 8.47 9.09 1ar611 MET 158 HA 0.03 0.24 1.06 -0.75 4.52 5.09 1ar611 MET 158 HB2 0.08 -0.03 -0.07 -0.04 2.15 2.08 1ar611 MET 158 HB3 -0.10 -0.04 0.10 -0.04 2.03 1.95 1ar611 MET 158 HG2 -0.16 -0.04 -0.44 -0.04 2.63 1.95 1ar611 MET 158 HG3 -0.06 0.14 -0.18 -0.04 2.56 2.42 1ar611 MET 158 HE3 -0.82 -0.05 -0.23 -0.04 2.10 0.95 1ar611 TYR 159 H 0.14 0.70 0.27 -0.55 8.29 8.85 1ar611 TYR 159 HA 0.03 0.18 0.94 -0.75 4.56 4.95 1ar611 TYR 159 HB2 0.05 -0.06 0.06 -0.04 3.06 3.07 1ar611 TYR 159 HB3 0.02 0.06 0.25 -0.04 2.98 3.27 1ar611 TYR 159 HD2 0.03 0.10 -0.00 -0.04 7.15 7.24 1ar611 TYR 159 HE2 0.02 0.06 -0.05 -0.04 6.85 6.84 1ar611 ILE 160 H 0.02 0.75 0.26 -0.55 8.25 8.72 1ar611 ILE 160 HA -0.29 0.17 0.87 -0.75 4.18 4.17 1ar611 ILE 160 HB -0.11 -0.11 0.11 -0.04 1.89 1.74 1ar611 ILE 160 HG12 -0.24 0.04 -0.21 -0.04 1.49 1.04 1ar611 ILE 160 HG13 -0.14 0.00 -0.45 -0.04 1.21 0.57 1ar611 ILE 160 HG23 -0.17 -0.01 -0.28 -0.04 0.93 0.43 1ar611 ILE 160 HD13 -0.24 -0.03 -0.09 -0.04 0.88 0.48 1ar611 PRO 161 HA -0.28 0.15 0.40 -0.51 4.44 4.21 1ar611 PRO 161 HB2 -0.16 0.05 -0.04 -0.04 2.28 2.08 1ar611 PRO 161 HB3 -0.23 0.07 0.05 -0.04 2.02 1.87 1ar611 PRO 161 HG2 -0.23 -0.01 0.03 -0.04 2.03 1.79 1ar611 PRO 161 HG3 -0.46 0.07 0.03 -0.04 2.03 1.63 1ar611 PRO 161 HD2 -0.32 0.01 0.22 -0.04 3.68 3.55 1ar611 PRO 161 HD3 -0.74 0.43 -0.06 -0.04 3.65 3.23 1ar611 PRO 162 HA -0.09 -0.07 0.54 -0.51 4.44 4.32 1ar611 PRO 162 HB2 -0.07 0.02 0.09 -0.04 2.28 2.28 1ar611 PRO 162 HB3 -0.09 -0.04 0.13 -0.04 2.02 1.98 1ar611 PRO 162 HG2 -0.06 0.09 0.04 -0.04 2.03 2.05 1ar611 PRO 162 HG3 -0.09 0.05 -0.08 -0.04 2.03 1.87 1ar611 PRO 162 HD2 -0.02 0.14 0.08 -0.04 3.68 3.83 1ar611 PRO 162 HD3 -0.01 0.11 -0.18 -0.04 3.65 3.53 1ar611 GLY 163 H -0.08 0.15 0.15 -0.55 8.43 8.11 1ar611 GLY 163 HA2 -0.05 -0.06 0.31 -0.51 4.01 3.70 1ar611 GLY 163 HA3 -0.06 0.20 0.84 -0.51 4.01 4.47 1ar611 ALA 164 H -0.11 0.52 -0.11 -0.55 8.40 8.16 1ar611 ALA 164 HA -0.07 0.07 0.48 -0.75 4.34 4.07 1ar611 ALA 164 HB3 -0.13 0.00 0.04 -0.04 1.41 1.27 1ar611 PRO 165 HA -0.06 0.03 0.38 -0.51 4.44 4.28 1ar611 PRO 165 HB2 -0.16 -0.05 -0.07 -0.04 2.28 1.97 1ar611 PRO 165 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1ar611 PRO 165 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 1ar611 PRO 165 HG3 0.08 0.04 0.07 -0.04 2.03 2.17 1ar611 PRO 165 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 1ar611 PRO 165 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 1ar611 VAL 166 H -0.08 0.09 0.13 -0.55 8.24 7.83 1ar611 VAL 166 HA -0.19 0.17 0.59 -0.75 4.13 3.95 1ar611 VAL 166 HB -0.03 -0.06 0.05 -0.04 2.12 2.04 1ar611 VAL 166 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 1ar611 VAL 166 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.84 1ar611 PRO 167 HA -0.34 -0.10 0.47 -0.51 4.44 3.96 1ar611 PRO 167 HB2 -0.60 0.03 -0.14 -0.04 2.28 1.53 1ar611 PRO 167 HB3 -0.85 -0.03 0.03 -0.04 2.02 1.13 1ar611 PRO 167 HG2 -0.59 0.05 -0.02 -0.04 2.03 1.42 1ar611 PRO 167 HG3 -1.60 0.05 -0.04 -0.04 2.03 0.40 1ar611 PRO 167 HD2 -0.22 0.09 0.14 -0.04 3.68 3.65 1ar611 PRO 167 HD3 -0.48 0.27 0.15 -0.04 3.65 3.55 1ar611 GLU 168 H -0.06 0.04 0.20 -0.55 8.60 8.23 1ar611 GLU 168 HA 0.27 0.29 0.94 -0.75 4.29 5.03 1ar611 GLU 168 HB2 0.06 -0.07 0.13 -0.04 2.09 2.17 1ar611 GLU 168 HB3 0.12 -0.01 0.05 -0.04 1.99 2.11 1ar611 GLU 168 HG2 0.09 0.02 0.06 -0.04 2.34 2.47 1ar611 GLU 168 HG3 0.06 0.12 -0.16 -0.04 2.34 2.32 1ar611 LYS 169 H -0.00 0.07 0.11 -0.55 8.42 8.04 1ar611 LYS 169 HA 0.38 0.28 0.84 -0.75 4.32 5.07 1ar611 LYS 169 HB2 0.02 -0.11 0.00 -0.04 1.87 1.75 1ar611 LYS 169 HB3 0.10 -0.02 0.03 -0.04 1.79 1.85 1ar611 LYS 169 HG2 0.11 -0.06 -0.37 -0.04 1.46 1.09 1ar611 LYS 169 HG3 0.08 0.01 -0.08 -0.04 1.46 1.44 1ar611 LYS 169 HD2 0.19 -0.06 0.03 -0.04 1.69 1.81 1ar611 LYS 169 HD3 0.24 0.27 0.12 -0.04 1.68 2.27 1ar611 LYS 169 HE2 0.11 0.01 -0.06 -0.04 2.99 3.01 1ar611 LYS 169 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.97 1ar611 TRP 170 H 0.48 0.23 0.12 -0.55 7.97 8.26 1ar611 TRP 170 HA -0.38 0.09 0.25 -0.75 4.62 3.82 1ar611 TRP 170 HB2 -0.15 0.07 0.06 -0.04 3.23 3.17 1ar611 TRP 170 HB3 0.14 0.08 0.09 -0.04 3.23 3.50 1ar611 TRP 170 HD1 0.05 -0.07 0.09 -0.04 7.22 7.26 1ar611 TRP 170 HE1 0.01 -0.04 0.02 -0.04 10.20 10.15 1ar611 TRP 170 HE3 -0.32 0.00 -0.03 -0.04 7.59 7.19 1ar611 TRP 170 HZ2 -0.01 -0.07 -0.01 -0.04 7.44 7.30 1ar611 TRP 170 HZ3 -0.16 0.15 -0.04 -0.04 7.13 7.03 1ar611 TRP 170 HH2 -0.06 -0.02 -0.14 -0.04 7.19 6.93 1ar611 ASP 171 H -0.67 -0.07 -0.52 -0.55 8.40 6.60 1ar611 ASP 171 HA -0.94 0.32 0.96 -0.75 4.63 4.21 1ar611 ASP 171 HB2 -0.77 0.03 0.15 -0.04 2.71 2.08 1ar611 ASP 171 HB3 -2.67 0.07 -0.08 -0.04 2.70 -0.02 1ar611 ASP 172 H 0.02 0.40 -0.08 -0.55 8.40 8.19 1ar611 ASP 172 HA -0.02 0.24 0.79 -0.75 4.63 4.88 1ar611 ASP 172 HB2 0.03 -0.04 0.19 -0.04 2.71 2.85 1ar611 ASP 172 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 1ar611 TYR 173 H 0.19 0.13 0.13 -0.55 8.29 8.20 1ar611 TYR 173 HA -0.00 0.13 0.14 -0.75 4.56 4.07 1ar611 TYR 173 HB2 -0.02 0.04 0.09 -0.04 3.06 3.12 1ar611 TYR 173 HB3 -0.03 0.01 0.14 -0.04 2.98 3.06 1ar611 TYR 173 HD2 -0.04 -0.02 -0.06 -0.04 7.15 6.99 1ar611 TYR 173 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 1ar611 THR 174 H -0.78 0.02 -0.37 -0.55 8.28 6.60 1ar611 THR 174 HA -0.42 0.06 0.27 -0.75 4.39 3.54 1ar611 THR 174 HB -0.54 0.15 0.02 -0.04 4.32 3.91 1ar611 THR 174 HG23 -0.86 -0.01 -0.18 -0.04 1.22 0.12 1ar611 TRP 175 H -0.14 0.31 -0.27 -0.55 7.97 7.32 1ar611 TRP 175 HA -0.09 0.07 0.30 -0.75 4.62 4.14 1ar611 TRP 175 HB2 -0.15 0.10 -0.05 -0.04 3.23 3.09 1ar611 TRP 175 HB3 -0.06 -0.00 0.05 -0.04 3.23 3.18 1ar611 TRP 175 HD1 -0.31 0.11 -0.13 -0.04 7.22 6.85 1ar611 TRP 175 HE1 -0.49 0.20 -0.03 -0.04 10.20 9.83 1ar611 TRP 175 HE3 -0.09 -0.01 -0.08 -0.04 7.59 7.37 1ar611 TRP 175 HZ2 -0.84 -0.05 -0.20 -0.04 7.44 6.31 1ar611 TRP 175 HZ3 -0.03 0.16 -0.18 -0.04 7.13 7.03 1ar611 TRP 175 HH2 0.06 -0.02 -0.46 -0.04 7.19 6.73 1ar611 GLN 176 H 0.05 0.41 -0.52 -0.55 8.47 7.86 1ar611 GLN 176 HA 0.11 0.05 0.46 -0.75 4.36 4.23 1ar611 GLN 176 HB2 0.06 -0.02 0.01 -0.04 2.15 2.15 1ar611 GLN 176 HB3 0.06 -0.05 0.01 -0.04 2.02 2.00 1ar611 GLN 176 HG2 0.06 -0.03 0.02 -0.04 2.40 2.40 1ar611 GLN 176 HG3 0.08 0.18 0.10 -0.04 2.39 2.71 1ar611 GLN 176 HE21 0.06 -0.05 0.01 -0.04 6.97 6.96 1ar611 GLN 176 HE22 0.09 -0.02 0.02 -0.04 7.69 7.74 1ar611 THR 177 H 0.01 0.42 -0.23 -0.55 8.28 7.93 1ar611 THR 177 HA -0.01 -0.05 0.30 -0.75 4.39 3.88 1ar611 THR 177 HB 0.07 0.13 0.19 -0.04 4.32 4.68 1ar611 THR 177 HG23 -0.01 -0.04 -0.13 -0.04 1.22 1.01 1ar611 SER 178 H 0.03 0.03 -0.12 -0.55 8.46 7.85 1ar611 SER 178 HA 0.04 0.14 0.16 -0.75 4.49 4.08 1ar611 SER 178 HB2 0.02 0.00 0.05 -0.04 3.95 3.99 1ar611 SER 178 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 1ar611 SER 179 H 0.00 -0.15 -0.30 -0.55 8.46 7.47 1ar611 SER 179 HA 0.01 0.26 1.00 -0.75 4.49 5.00 1ar611 SER 179 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.82 1ar611 SER 179 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1ar611 ASN 180 H -0.03 -0.14 0.01 -0.55 8.53 7.82 1ar611 ASN 180 HA -0.05 0.11 0.66 -0.75 4.76 4.72 1ar611 ASN 180 HB2 -0.06 -0.13 -0.03 -0.04 2.88 2.63 1ar611 ASN 180 HB3 -0.08 0.41 0.08 -0.04 2.79 3.16 1ar611 ASN 180 HD21 -0.18 -0.05 -0.02 -0.04 7.03 6.74 1ar611 ASN 180 HD22 -0.17 -0.00 -0.10 -0.04 7.74 7.42 1ar611 PRO 181 HA 0.08 0.09 0.46 -0.51 4.44 4.56 1ar611 PRO 181 HB2 0.14 -0.03 0.02 -0.04 2.28 2.37 1ar611 PRO 181 HB3 0.11 0.03 0.11 -0.04 2.02 2.22 1ar611 PRO 181 HG2 0.38 -0.02 0.14 -0.04 2.03 2.49 1ar611 PRO 181 HG3 0.18 0.04 0.12 -0.04 2.03 2.33 1ar611 PRO 181 HD2 0.04 0.21 0.32 -0.04 3.68 4.21 1ar611 PRO 181 HD3 0.04 0.18 0.31 -0.04 3.65 4.15 1ar611 SER 182 H 0.08 0.21 0.23 -0.55 8.46 8.44 1ar611 SER 182 HA 0.00 0.34 1.13 -0.75 4.49 5.21 1ar611 SER 182 HB2 0.06 -0.00 -0.01 -0.04 3.95 3.95 1ar611 SER 182 HB3 -0.31 -0.07 -0.18 -0.04 3.93 3.33 1ar611 ILE 183 H -0.12 0.60 0.23 -0.55 8.25 8.41 1ar611 ILE 183 HA 0.05 0.23 1.03 -0.75 4.18 4.74 1ar611 ILE 183 HB -0.17 -0.08 0.14 -0.04 1.89 1.74 1ar611 ILE 183 HG12 0.04 0.06 -0.09 -0.04 1.49 1.46 1ar611 ILE 183 HG13 -0.03 0.02 -0.23 -0.04 1.21 0.93 1ar611 ILE 183 HG23 0.07 -0.01 -0.21 -0.04 0.93 0.74 1ar611 ILE 183 HD13 -0.15 -0.02 -0.13 -0.04 0.88 0.53 1ar611 PHE 184 H 0.30 0.22 0.04 -0.55 8.34 8.35 1ar611 PHE 184 HA 0.11 0.40 1.08 -0.75 4.62 5.45 1ar611 PHE 184 HB2 0.05 -0.02 0.18 -0.04 3.15 3.33 1ar611 PHE 184 HB3 0.05 -0.02 0.03 -0.04 3.06 3.08 1ar611 PHE 184 HD2 0.05 -0.01 -0.10 -0.04 7.28 7.19 1ar611 PHE 184 HE2 0.05 0.03 -0.09 -0.04 7.38 7.33 1ar611 PHE 184 HZ 0.08 0.13 -0.07 -0.04 7.32 7.41 1ar611 TYR 185 H 0.25 0.60 0.16 -0.55 8.29 8.76 1ar611 TYR 185 HA 0.10 0.15 0.88 -0.75 4.56 4.94 1ar611 TYR 185 HB2 0.01 -0.00 -0.03 -0.04 3.06 3.00 1ar611 TYR 185 HB3 0.10 -0.05 0.07 -0.04 2.98 3.06 1ar611 TYR 185 HD2 0.05 -0.06 -0.12 -0.04 7.15 6.98 1ar611 TYR 185 HE2 -0.05 0.18 -0.19 -0.04 6.85 6.75 1ar611 THR 186 H -0.45 0.20 0.13 -0.55 8.28 7.61 1ar611 THR 186 HA -0.06 0.14 0.90 -0.75 4.39 4.62 1ar611 THR 186 HB -0.19 -0.03 0.13 -0.04 4.32 4.19 1ar611 THR 186 HG23 -0.04 0.04 -0.14 -0.04 1.22 1.04 1ar611 TYR 187 H 0.21 0.65 0.28 -0.55 8.29 8.88 1ar611 TYR 187 HA 0.20 0.00 0.37 -0.75 4.56 4.38 1ar611 TYR 187 HB2 0.33 0.14 0.19 -0.04 3.06 3.68 1ar611 TYR 187 HB3 0.09 -0.09 0.09 -0.04 2.98 3.02 1ar611 TYR 187 HD2 0.18 -0.00 -0.15 -0.04 7.15 7.14 1ar611 TYR 187 HE2 0.03 -0.03 -0.14 -0.04 6.85 6.67 1ar611 GLY 188 H -0.61 0.17 0.20 -0.55 8.43 7.64 1ar611 GLY 188 HA2 -0.28 -0.00 0.39 -0.51 4.01 3.61 1ar611 GLY 188 HA3 -0.10 0.04 0.44 -0.51 4.01 3.89 1ar611 THR 189 H -0.18 0.36 -0.38 -0.55 8.28 7.53 1ar611 THR 189 HA -0.03 0.12 0.85 -0.75 4.39 4.58 1ar611 THR 189 HB -0.04 -0.12 0.17 -0.04 4.32 4.30 1ar611 THR 189 HG23 -0.09 0.00 -0.04 -0.04 1.22 1.05 1ar611 ALA 190 H 0.03 0.04 0.10 -0.55 8.40 8.03 1ar611 ALA 190 HA 0.04 0.06 0.46 -0.75 4.34 4.14 1ar611 ALA 190 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1ar611 PRO 191 HA -0.04 0.02 0.68 -0.51 4.44 4.59 1ar611 PRO 191 HB2 -0.04 0.00 -0.05 -0.04 2.28 2.15 1ar611 PRO 191 HB3 -0.08 0.04 0.04 -0.04 2.02 1.98 1ar611 PRO 191 HG2 -0.06 0.01 0.06 -0.04 2.03 2.00 1ar611 PRO 191 HG3 -0.07 -0.01 0.10 -0.04 2.03 2.01 1ar611 PRO 191 HD2 0.00 0.03 0.24 -0.04 3.68 3.91 1ar611 PRO 191 HD3 0.00 0.18 0.21 -0.04 3.65 4.00 1ar611 ALA 192 H -0.08 0.18 0.28 -0.55 8.40 8.24 1ar611 ALA 192 HA 0.18 0.13 0.54 -0.75 4.34 4.45 1ar611 ALA 192 HB3 0.18 -0.02 0.09 -0.04 1.41 1.62 1ar611 ARG 193 H 0.15 0.21 0.18 -0.55 8.46 8.45 1ar611 ARG 193 HA 0.16 0.38 0.86 -0.75 4.34 4.99 1ar611 ARG 193 HB2 0.05 0.07 -0.26 -0.04 1.90 1.72 1ar611 ARG 193 HB3 0.07 -0.05 0.02 -0.04 1.80 1.79 1ar611 ARG 193 HG2 0.05 -0.04 -0.30 -0.04 1.67 1.33 1ar611 ARG 193 HG3 0.01 0.06 -0.15 -0.04 1.67 1.56 1ar611 ARG 193 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 1ar611 ARG 193 HD3 0.01 -0.04 -0.14 -0.04 3.22 3.01 1ar611 ILE 194 H 0.16 0.57 0.32 -0.55 8.25 8.75 1ar611 ILE 194 HA 0.09 0.15 0.71 -0.75 4.18 4.38 1ar611 ILE 194 HB 0.10 0.09 0.10 -0.04 1.89 2.14 1ar611 ILE 194 HG12 0.19 0.00 -0.10 -0.04 1.49 1.54 1ar611 ILE 194 HG13 0.32 -0.01 0.03 -0.04 1.21 1.52 1ar611 ILE 194 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.88 1ar611 ILE 194 HD13 0.10 -0.00 -0.26 -0.04 0.88 0.67 1ar611 SER 195 H 0.07 0.17 0.18 -0.55 8.46 8.33 1ar611 SER 195 HA 0.05 0.31 1.20 -0.75 4.49 5.29 1ar611 SER 195 HB2 0.06 -0.04 0.04 -0.04 3.95 3.97 1ar611 SER 195 HB3 0.07 0.03 -0.08 -0.04 3.93 3.90 1ar611 VAL 196 H 0.06 0.67 0.34 -0.55 8.24 8.76 1ar611 VAL 196 HA 0.04 0.18 0.89 -0.75 4.13 4.49 1ar611 VAL 196 HB 0.02 -0.05 0.17 -0.04 2.12 2.21 1ar611 VAL 196 HG13 -0.02 0.07 -0.01 -0.04 0.97 0.98 1ar611 VAL 196 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 1ar611 PRO 197 HA 0.10 0.04 0.52 -0.51 4.44 4.59 1ar611 PRO 197 HB2 0.05 0.15 -0.07 -0.04 2.28 2.37 1ar611 PRO 197 HB3 0.07 -0.00 0.10 -0.04 2.02 2.15 1ar611 PRO 197 HG2 0.04 0.08 -0.00 -0.04 2.03 2.10 1ar611 PRO 197 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 1ar611 PRO 197 HD2 0.04 0.12 0.20 -0.04 3.68 4.01 1ar611 PRO 197 HD3 0.06 0.18 0.15 -0.04 3.65 3.99 1ar611 TYR 198 H 0.17 0.08 0.10 -0.55 8.29 8.09 1ar611 TYR 198 HA -0.08 0.18 0.74 -0.75 4.56 4.65 1ar611 TYR 198 HB2 -0.10 -0.00 0.08 -0.04 3.06 3.00 1ar611 TYR 198 HB3 -0.07 -0.01 0.19 -0.04 2.98 3.05 1ar611 TYR 198 HD2 -0.45 0.01 0.08 -0.04 7.15 6.75 1ar611 TYR 198 HE2 -1.13 0.09 -0.03 -0.04 6.85 5.74 1ar611 VAL 199 H -0.22 0.17 0.16 -0.55 8.24 7.79 1ar611 VAL 199 HA -0.21 0.26 0.86 -0.75 4.13 4.28 1ar611 VAL 199 HB 0.01 -0.00 0.13 -0.04 2.12 2.22 1ar611 VAL 199 HG13 -0.00 0.06 -0.15 -0.04 0.97 0.84 1ar611 VAL 199 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 1ar611 GLY 200 H -1.64 -0.00 -0.22 -0.55 8.43 6.03 1ar611 GLY 200 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 1ar611 GLY 200 HA3 -0.41 -0.00 0.24 -0.51 4.01 3.33 1ar611 ILE 201 H 0.01 0.08 0.18 -0.55 8.25 7.97 1ar611 ILE 201 HA -0.03 0.24 0.87 -0.75 4.18 4.50 1ar611 ILE 201 HB -0.03 -0.02 0.14 -0.04 1.89 1.93 1ar611 ILE 201 HG12 -0.04 -0.02 0.12 -0.04 1.49 1.51 1ar611 ILE 201 HG13 -0.03 -0.01 -0.20 -0.04 1.21 0.92 1ar611 ILE 201 HG23 -0.03 0.02 0.06 -0.04 0.93 0.94 1ar611 ILE 201 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.78 1ar611 SER 202 H 0.03 -0.03 -0.14 -0.55 8.46 7.77 1ar611 SER 202 HA -0.02 0.21 0.80 -0.75 4.49 4.73 1ar611 SER 202 HB2 0.05 0.19 0.10 -0.04 3.95 4.25 1ar611 SER 202 HB3 -0.04 -0.13 0.17 -0.04 3.93 3.89 1ar611 ASN 203 H -0.09 0.12 0.08 -0.55 8.53 8.09 1ar611 ASN 203 HA -0.04 0.17 0.50 -0.75 4.76 4.63 1ar611 ASN 203 HB2 -0.24 -0.02 0.00 -0.04 2.88 2.58 1ar611 ASN 203 HB3 -0.20 0.01 0.06 -0.04 2.79 2.62 1ar611 ASN 203 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.90 1ar611 ASN 203 HD22 -0.07 0.02 -0.01 -0.04 7.74 7.63 1ar611 ALA 204 H -0.13 0.10 -0.21 -0.55 8.40 7.61 1ar611 ALA 204 HA -0.38 0.17 0.29 -0.75 4.34 3.67 1ar611 ALA 204 HB3 -0.34 0.01 -0.07 -0.04 1.41 0.98 1ar611 TYR 205 H 0.01 0.66 0.30 -0.55 8.29 8.71 1ar611 TYR 205 HA 0.22 0.02 0.77 -0.75 4.56 4.81 1ar611 TYR 205 HB2 0.25 0.02 0.17 -0.04 3.06 3.46 1ar611 TYR 205 HB3 0.32 0.05 -0.06 -0.04 2.98 3.24 1ar611 TYR 205 HD2 -0.13 0.00 -0.04 -0.04 7.15 6.95 1ar611 TYR 205 HE2 -0.67 0.05 -0.04 -0.04 6.85 6.16 1ar611 SER 206 H 0.31 0.10 0.11 -0.55 8.46 8.44 1ar611 SER 206 HA 0.44 0.23 1.06 -0.75 4.49 5.46 1ar611 SER 206 HB2 0.20 -0.08 0.11 -0.04 3.95 4.14 1ar611 SER 206 HB3 0.29 0.22 -0.06 -0.04 3.93 4.34 1ar611 HIS 207 H 0.10 0.64 0.27 -0.55 8.41 8.87 1ar611 HIS 207 HA 0.09 -0.03 0.54 -0.75 4.63 4.48 1ar611 HIS 207 HB2 0.24 0.15 0.14 -0.04 3.26 3.75 1ar611 HIS 207 HB3 -0.09 -0.06 0.04 -0.04 3.20 3.05 1ar611 HIS 207 HD2 0.32 -0.13 -0.37 -0.04 6.97 6.75 1ar611 HIS 207 HE1 0.28 -0.03 -0.12 -0.04 7.75 7.83 1ar611 PHE 208 H 0.21 0.21 -0.11 -0.55 8.34 8.10 1ar611 PHE 208 HA 0.08 0.19 0.73 -0.75 4.62 4.87 1ar611 PHE 208 HB2 -0.02 -0.04 0.06 -0.04 3.15 3.11 1ar611 PHE 208 HB3 0.01 -0.08 -0.02 -0.04 3.06 2.93 1ar611 PHE 208 HD2 0.06 -0.07 -0.05 -0.04 7.28 7.17 1ar611 PHE 208 HE2 0.14 0.07 -0.07 -0.04 7.38 7.48 1ar611 PHE 208 HZ 0.12 0.03 -0.02 -0.04 7.32 7.40 1ar611 TYR 209 H 0.12 0.28 0.02 -0.55 8.29 8.15 1ar611 TYR 209 HA 0.05 0.14 0.78 -0.75 4.56 4.78 1ar611 TYR 209 HB2 0.02 0.00 -0.10 -0.04 3.06 2.94 1ar611 TYR 209 HB3 -0.08 0.21 0.10 -0.04 2.98 3.16 1ar611 TYR 209 HD2 -0.06 0.04 -0.31 -0.04 7.15 6.77 1ar611 TYR 209 HE2 -0.03 0.05 -0.42 -0.04 6.85 6.41 1ar611 ASP 210 H -0.09 0.20 -0.11 -0.55 8.40 7.85 1ar611 ASP 210 HA -0.35 0.07 0.66 -0.75 4.63 4.25 1ar611 ASP 210 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 1ar611 ASP 210 HB3 -0.07 0.00 0.18 -0.04 2.70 2.78 1ar611 GLY 211 H -0.80 0.57 0.28 -0.55 8.43 7.93 1ar611 GLY 211 HA2 -0.20 0.02 0.25 -0.51 4.01 3.57 1ar611 GLY 211 HA3 -0.59 0.08 0.42 -0.51 4.01 3.41 1ar611 PHE 212 H 0.21 0.19 0.16 -0.55 8.34 8.36 1ar611 PHE 212 HA 0.12 0.31 1.02 -0.75 4.62 5.32 1ar611 PHE 212 HB2 0.06 0.06 0.04 -0.04 3.15 3.27 1ar611 PHE 212 HB3 0.07 -0.09 0.09 -0.04 3.06 3.09 1ar611 PHE 212 HD2 0.08 0.00 -0.18 -0.04 7.28 7.14 1ar611 PHE 212 HE2 0.14 0.00 -0.04 -0.04 7.38 7.45 1ar611 PHE 212 HZ 0.11 -0.02 -0.01 -0.04 7.32 7.37 1ar611 SER 213 H 0.22 0.17 0.18 -0.55 8.46 8.49 1ar611 SER 213 HA 0.13 0.16 0.90 -0.75 4.49 4.92 1ar611 SER 213 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1ar611 SER 213 HB3 0.02 0.19 0.11 -0.04 3.93 4.22 1ar611 LYS 214 H 0.18 0.08 -0.13 -0.55 8.42 8.01 1ar611 LYS 214 HA 0.05 0.23 0.87 -0.75 4.32 4.73 1ar611 LYS 214 HB2 0.02 0.09 -0.26 -0.04 1.87 1.69 1ar611 LYS 214 HB3 0.01 0.04 -0.13 -0.04 1.79 1.68 1ar611 LYS 214 HG2 0.03 0.03 -0.14 -0.04 1.46 1.34 1ar611 LYS 214 HG3 0.05 -0.13 -0.28 -0.04 1.46 1.06 1ar611 LYS 214 HD2 0.01 0.05 -0.48 -0.04 1.69 1.23 1ar611 LYS 214 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1ar611 LYS 214 HE2 0.02 -0.12 -0.07 -0.04 2.99 2.78 1ar611 LYS 214 HE3 0.01 0.17 -0.03 -0.04 2.99 3.11 1ar611 VAL 215 H 0.02 0.13 0.05 -0.55 8.24 7.89 1ar611 VAL 215 HA -0.03 0.17 0.75 -0.75 4.13 4.27 1ar611 VAL 215 HB -0.00 -0.06 0.04 -0.04 2.12 2.06 1ar611 VAL 215 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1ar611 VAL 215 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.90 1ar611 PRO 216 HA -0.04 0.03 0.65 -0.51 4.44 4.57 1ar611 PRO 216 HB2 -0.06 -0.04 -0.02 -0.04 2.28 2.11 1ar611 PRO 216 HB3 -0.07 0.02 0.01 -0.04 2.02 1.93 1ar611 PRO 216 HG2 -0.13 -0.05 0.09 -0.04 2.03 1.90 1ar611 PRO 216 HG3 -0.19 0.06 0.04 -0.04 2.03 1.90 1ar611 PRO 216 HD2 -0.12 0.00 0.25 -0.04 3.68 3.77 1ar611 PRO 216 HD3 -0.17 0.40 0.21 -0.04 3.65 4.04 1ar611 LEU 217 H -0.02 0.16 0.12 -0.55 8.37 8.08 1ar611 LEU 217 HA -0.02 0.14 0.84 -0.75 4.35 4.56 1ar611 LEU 217 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 1ar611 LEU 217 HB3 -0.01 -0.12 0.04 -0.04 1.64 1.50 1ar611 LEU 217 HG -0.01 0.15 -0.16 -0.04 1.64 1.58 1ar611 LEU 217 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1ar611 LEU 217 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1ar611 LYS 218 H -0.01 0.15 0.11 -0.55 8.42 8.12 1ar611 LYS 218 HA -0.02 0.15 0.49 -0.75 4.32 4.19 1ar611 LYS 218 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 1ar611 LYS 218 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.75 1ar611 LYS 218 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1ar611 LYS 218 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 1ar611 LYS 218 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1ar611 LYS 218 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1ar611 LYS 218 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.94 1ar611 LYS 218 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1ar611 ASP 219 H -0.01 0.05 -0.10 -0.55 8.40 7.80 1ar611 ASP 219 HA -0.01 0.10 0.49 -0.75 4.63 4.46 1ar611 ASP 219 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 1ar611 ASP 219 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 1ar611 GLN 220 H -0.01 0.36 -0.92 -0.55 8.47 7.36 1ar611 GLN 220 HA -0.01 0.07 0.68 -0.75 4.36 4.35 1ar611 GLN 220 HB2 -0.01 -0.05 -0.23 -0.04 2.15 1.82 1ar611 GLN 220 HB3 -0.01 0.18 -0.02 -0.04 2.02 2.12 1ar611 GLN 220 HG2 -0.01 0.02 -0.09 -0.04 2.40 2.28 1ar611 GLN 220 HG3 -0.01 -0.00 -0.05 -0.04 2.39 2.29 1ar611 GLN 220 HE21 -0.01 0.18 0.05 -0.04 6.97 7.15 1ar611 GLN 220 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.58 1ar611 SER 221 H -0.01 0.08 0.12 -0.55 8.46 8.11 1ar611 SER 221 HA -0.01 0.18 0.59 -0.75 4.49 4.50 1ar611 SER 221 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 1ar611 SER 221 HB3 -0.01 0.09 0.13 -0.04 3.93 4.11 1ar611 ALA 222 H -0.01 0.16 0.17 -0.55 8.40 8.18 1ar611 ALA 222 HA -0.02 0.15 0.34 -0.75 4.34 4.06 1ar611 ALA 222 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1ar611 ALA 223 H -0.01 0.05 -0.13 -0.55 8.40 7.77 1ar611 ALA 223 HA -0.00 0.10 0.38 -0.75 4.34 4.06 1ar611 ALA 223 HB3 -0.00 0.00 0.06 -0.04 1.41 1.42 1ar611 LEU 224 H -0.01 -0.00 -0.33 -0.55 8.37 7.48 1ar611 LEU 224 HA -0.00 0.10 0.43 -0.75 4.35 4.12 1ar611 LEU 224 HB2 -0.01 -0.17 0.13 -0.04 1.64 1.55 1ar611 LEU 224 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 1ar611 LEU 224 HG -0.00 0.05 0.05 -0.04 1.64 1.70 1ar611 LEU 224 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1ar611 LEU 224 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 1ar611 GLY 225 H -0.02 0.35 -0.25 -0.55 8.43 7.98 1ar611 GLY 225 HA2 -0.01 0.16 0.71 -0.51 4.01 4.35 1ar611 GLY 225 HA3 -0.03 -0.14 0.32 -0.51 4.01 3.65 1ar611 ASP 226 H -0.01 0.26 -0.43 -0.55 8.40 7.68 1ar611 ASP 226 HA -0.03 0.08 0.57 -0.75 4.63 4.49 1ar611 ASP 226 HB2 -0.01 0.20 0.12 -0.04 2.71 2.98 1ar611 ASP 226 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 1ar611 SER 227 H 0.07 0.28 0.23 -0.55 8.46 8.50 1ar611 SER 227 HA 0.08 0.08 0.51 -0.75 4.49 4.40 1ar611 SER 227 HB2 0.12 -0.03 0.15 -0.04 3.95 4.15 1ar611 SER 227 HB3 0.08 0.21 -0.34 -0.04 3.93 3.85 1ar611 LEU 228 H 0.10 0.14 0.15 -0.55 8.37 8.20 1ar611 LEU 228 HA 0.16 0.09 0.79 -0.75 4.35 4.64 1ar611 LEU 228 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1ar611 LEU 228 HB3 0.03 0.10 -0.03 -0.04 1.64 1.70 1ar611 LEU 228 HG 0.03 -0.03 0.06 -0.04 1.64 1.67 1ar611 LEU 228 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1ar611 LEU 228 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1ar611 TYR 229 H 0.20 0.11 0.22 -0.55 8.29 8.27 1ar611 TYR 229 HA -0.97 0.09 0.50 -0.75 4.56 3.42 1ar611 TYR 229 HB2 -0.02 0.01 0.15 -0.04 3.06 3.15 1ar611 TYR 229 HB3 -0.07 -0.04 0.20 -0.04 2.98 3.03 1ar611 TYR 229 HD2 -0.57 -0.03 -0.02 -0.04 7.15 6.49 1ar611 TYR 229 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 1ar611 GLY 230 H -0.84 0.64 0.43 -0.55 8.43 8.11 1ar611 GLY 230 HA2 -0.49 0.30 0.59 -0.51 4.01 3.89 1ar611 GLY 230 HA3 -0.48 -0.01 0.62 -0.51 4.01 3.63 1ar611 ALA 231 H -0.10 0.28 -0.34 -0.55 8.40 7.69 1ar611 ALA 231 HA -0.07 0.12 0.78 -0.75 4.34 4.42 1ar611 ALA 231 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.31 1ar611 ALA 232 H -0.19 0.12 0.00 -0.55 8.40 7.79 1ar611 ALA 232 HA -0.26 0.21 0.75 -0.75 4.34 4.29 1ar611 ALA 232 HB3 -0.62 0.00 0.08 -0.04 1.41 0.83 1ar611 SER 233 H -0.23 0.11 0.09 -0.55 8.46 7.89 1ar611 SER 233 HA -0.13 0.13 0.62 -0.75 4.49 4.35 1ar611 SER 233 HB2 -0.19 0.04 -0.13 -0.04 3.95 3.62 1ar611 SER 233 HB3 -0.14 0.05 0.07 -0.04 3.93 3.87 1ar611 LEU 234 H -0.09 0.18 0.10 -0.55 8.37 8.01 1ar611 LEU 234 HA -0.10 0.05 0.34 -0.75 4.35 3.89 1ar611 LEU 234 HB2 -0.08 -0.05 0.07 -0.04 1.64 1.55 1ar611 LEU 234 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.47 1ar611 LEU 234 HG -0.05 0.04 0.08 -0.04 1.64 1.68 1ar611 LEU 234 HD13 -0.04 0.00 0.01 -0.04 0.93 0.87 1ar611 LEU 234 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1ar611 ASN 235 H -0.13 0.14 -0.40 -0.55 8.53 7.59 1ar611 ASN 235 HA -0.16 0.15 0.76 -0.75 4.76 4.75 1ar611 ASN 235 HB2 -0.10 0.01 -0.04 -0.04 2.88 2.71 1ar611 ASN 235 HB3 -0.11 0.02 0.15 -0.04 2.79 2.81 1ar611 ASN 235 HD21 -0.08 0.05 -0.01 -0.04 7.03 6.94 1ar611 ASN 235 HD22 -0.08 -0.01 0.02 -0.04 7.74 7.63 1ar611 ASP 236 H -0.30 0.32 -0.23 -0.55 8.40 7.64 1ar611 ASP 236 HA -0.50 -0.00 0.54 -0.75 4.63 3.91 1ar611 ASP 236 HB2 -0.50 0.03 0.16 -0.04 2.71 2.36 1ar611 ASP 236 HB3 -1.90 0.04 0.02 -0.04 2.70 0.82 1ar611 PHE 237 H -0.32 0.07 -0.10 -0.55 8.34 7.45 1ar611 PHE 237 HA -0.02 0.27 0.93 -0.75 4.62 5.04 1ar611 PHE 237 HB2 -0.15 0.07 -0.06 -0.04 3.15 2.97 1ar611 PHE 237 HB3 -0.06 -0.00 0.05 -0.04 3.06 3.00 1ar611 PHE 237 HD2 -0.12 0.16 -0.11 -0.04 7.28 7.17 1ar611 PHE 237 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.17 1ar611 PHE 237 HZ -0.15 -0.02 -0.04 -0.04 7.32 7.07 1ar611 GLY 238 H -0.07 -0.04 -0.07 -0.55 8.43 7.70 1ar611 GLY 238 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 1ar611 GLY 238 HA3 0.10 0.21 0.73 -0.51 4.01 4.54 1ar611 ILE 239 H 0.04 0.68 0.27 -0.55 8.25 8.69 1ar611 ILE 239 HA -0.03 0.25 1.00 -0.75 4.18 4.64 1ar611 ILE 239 HB -0.03 0.08 0.07 -0.04 1.89 1.97 1ar611 ILE 239 HG12 -0.03 -0.03 -0.31 -0.04 1.49 1.07 1ar611 ILE 239 HG13 -0.08 -0.01 -0.58 -0.04 1.21 0.49 1ar611 ILE 239 HG23 0.05 -0.03 -0.26 -0.04 0.93 0.64 1ar611 ILE 239 HD13 -0.05 0.00 -0.11 -0.04 0.88 0.69 1ar611 LEU 240 H 0.19 0.59 0.35 -0.55 8.37 8.96 1ar611 LEU 240 HA 0.23 0.36 0.98 -0.75 4.35 5.16 1ar611 LEU 240 HB2 0.50 -0.08 0.10 -0.04 1.64 2.12 1ar611 LEU 240 HB3 0.28 0.00 -0.08 -0.04 1.64 1.79 1ar611 LEU 240 HG 0.42 -0.02 -0.12 -0.04 1.64 1.88 1ar611 LEU 240 HD13 0.49 -0.02 -0.15 -0.04 0.93 1.21 1ar611 LEU 240 HD23 0.23 0.03 -0.13 -0.04 0.89 0.98 1ar611 ALA 241 H 0.12 0.70 0.24 -0.55 8.40 8.92 1ar611 ALA 241 HA 0.28 0.34 1.04 -0.75 4.34 5.24 1ar611 ALA 241 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1ar611 VAL 242 H 0.39 0.58 0.27 -0.55 8.24 8.93 1ar611 VAL 242 HA 0.29 0.48 1.25 -0.75 4.13 5.41 1ar611 VAL 242 HB 0.20 -0.09 0.01 -0.04 2.12 2.19 1ar611 VAL 242 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 1ar611 VAL 242 HG23 0.13 -0.01 -0.25 -0.04 0.95 0.78 1ar611 ARG 243 H 0.07 0.49 0.33 -0.55 8.46 8.80 1ar611 ARG 243 HA 0.10 0.13 0.80 -0.75 4.34 4.62 1ar611 ARG 243 HB2 -0.16 0.08 0.09 -0.04 1.90 1.88 1ar611 ARG 243 HB3 -0.65 -0.01 -0.08 -0.04 1.80 1.02 1ar611 ARG 243 HG2 -1.03 0.01 0.00 -0.04 1.67 0.61 1ar611 ARG 243 HG3 -0.33 -0.13 -0.38 -0.04 1.67 0.79 1ar611 ARG 243 HD2 -0.41 0.11 -0.06 -0.04 3.22 2.81 1ar611 ARG 243 HD3 -2.43 0.07 0.05 -0.04 3.22 0.87 1ar611 VAL 244 H -0.05 0.24 0.16 -0.55 8.24 8.05 1ar611 VAL 244 HA -0.33 0.12 0.82 -0.75 4.13 3.99 1ar611 VAL 244 HB -0.22 0.11 0.15 -0.04 2.12 2.11 1ar611 VAL 244 HG13 -0.30 -0.01 -0.07 -0.04 0.97 0.55 1ar611 VAL 244 HG23 -0.21 -0.03 -0.17 -0.04 0.95 0.51 1ar611 VAL 245 H -0.10 0.69 0.31 -0.55 8.24 8.59 1ar611 VAL 245 HA 0.15 0.11 0.47 -0.75 4.13 4.11 1ar611 VAL 245 HB 0.06 -0.06 0.02 -0.04 2.12 2.10 1ar611 VAL 245 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.94 1ar611 VAL 245 HG23 0.14 0.01 -0.16 -0.04 0.95 0.91 1ar611 ASN 246 H -0.09 -0.02 -0.06 -0.55 8.53 7.82 1ar611 ASN 246 HA 0.00 -0.00 0.42 -0.75 4.76 4.43 1ar611 ASN 246 HB2 -0.15 -0.01 -0.03 -0.04 2.88 2.65 1ar611 ASN 246 HB3 -0.08 0.09 0.04 -0.04 2.79 2.80 1ar611 ASN 246 HD21 -0.06 0.32 0.01 -0.04 7.03 7.26 1ar611 ASN 246 HD22 -0.05 -0.02 -0.06 -0.04 7.74 7.56 1ar611 ASP 247 H 0.01 0.03 0.13 -0.55 8.40 8.02 1ar611 ASP 247 HA -0.05 0.12 0.61 -0.75 4.63 4.56 1ar611 ASP 247 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.65 1ar611 ASP 247 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 1ar611 HIS 248 H 0.01 0.04 0.04 -0.55 8.41 7.96 1ar611 HIS 248 HA -0.17 0.13 0.37 -0.75 4.63 4.21 1ar611 HIS 248 HB2 -0.13 0.17 -0.16 -0.04 3.26 3.10 1ar611 HIS 248 HB3 -0.23 -0.02 -0.32 -0.04 3.20 2.58 1ar611 HIS 248 HD2 -0.06 -0.04 0.05 -0.04 6.97 6.88 1ar611 HIS 248 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.58 1ar611 ASN 249 H -0.03 0.21 0.20 -0.55 8.53 8.36 1ar611 ASN 249 HA -0.11 0.12 0.73 -0.75 4.76 4.75 1ar611 ASN 249 HB2 -0.00 0.16 0.21 -0.04 2.88 3.21 1ar611 ASN 249 HB3 0.02 -0.08 0.19 -0.04 2.79 2.87 1ar611 ASN 249 HD21 -0.04 -0.14 0.07 -0.04 7.03 6.88 1ar611 ASN 249 HD22 -0.05 0.04 0.09 -0.04 7.74 7.78 1ar611 PRO 250 HA 0.06 0.06 0.60 -0.51 4.44 4.65 1ar611 PRO 250 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 1ar611 PRO 250 HB3 0.01 0.00 0.10 -0.04 2.02 2.10 1ar611 PRO 250 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1ar611 PRO 250 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 1ar611 PRO 250 HD2 -0.01 0.12 0.25 -0.04 3.68 4.01 1ar611 PRO 250 HD3 -0.07 0.19 0.20 -0.04 3.65 3.93 1ar611 THR 251 H 0.03 0.15 -0.11 -0.55 8.28 7.80 1ar611 THR 251 HA 0.02 0.08 0.71 -0.75 4.39 4.44 1ar611 THR 251 HB 0.13 0.00 -0.22 -0.04 4.32 4.19 1ar611 THR 251 HG23 -0.01 0.03 0.06 -0.04 1.22 1.26 1ar611 LYS 252 H 0.04 0.05 0.17 -0.55 8.42 8.13 1ar611 LYS 252 HA 0.01 0.23 0.78 -0.75 4.32 4.59 1ar611 LYS 252 HB2 0.03 -0.11 0.18 -0.04 1.87 1.93 1ar611 LYS 252 HB3 0.00 0.01 -0.02 -0.04 1.79 1.75 1ar611 LYS 252 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.39 1ar611 LYS 252 HG3 0.01 0.06 -0.03 -0.04 1.46 1.45 1ar611 LYS 252 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1ar611 LYS 252 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1ar611 LYS 252 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1ar611 LYS 252 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 1ar611 VAL 253 H -0.04 0.22 0.20 -0.55 8.24 8.08 1ar611 VAL 253 HA -0.09 0.29 0.98 -0.75 4.13 4.56 1ar611 VAL 253 HB -0.14 -0.04 0.11 -0.04 2.12 2.00 1ar611 VAL 253 HG13 -0.26 -0.01 -0.23 -0.04 0.97 0.43 1ar611 VAL 253 HG23 -0.26 0.01 -0.23 -0.04 0.95 0.42 1ar611 THR 254 H -0.06 0.60 0.28 -0.55 8.28 8.56 1ar611 THR 254 HA -0.02 0.21 1.28 -0.75 4.39 5.10 1ar611 THR 254 HB -0.01 -0.01 0.07 -0.04 4.32 4.32 1ar611 THR 254 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 1ar611 SER 255 H 0.03 0.73 0.37 -0.55 8.46 9.05 1ar611 SER 255 HA 0.03 0.29 1.21 -0.75 4.49 5.26 1ar611 SER 255 HB2 0.23 -0.07 -0.12 -0.04 3.95 3.95 1ar611 SER 255 HB3 0.12 0.06 -0.07 -0.04 3.93 4.00 1ar611 LYS 256 H 0.01 0.69 0.37 -0.55 8.42 8.95 1ar611 LYS 256 HA -0.01 0.38 1.11 -0.75 4.32 5.05 1ar611 LYS 256 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1ar611 LYS 256 HB3 -0.03 -0.03 -0.07 -0.04 1.79 1.62 1ar611 LYS 256 HG2 -0.02 0.02 -0.18 -0.04 1.46 1.23 1ar611 LYS 256 HG3 -0.00 0.03 -0.40 -0.04 1.46 1.04 1ar611 LYS 256 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 1ar611 LYS 256 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.49 1ar611 LYS 256 HE2 -0.02 0.00 -0.14 -0.04 2.99 2.80 1ar611 LYS 256 HE3 -0.01 -0.01 -0.14 -0.04 2.99 2.79 1ar611 ILE 257 H -0.04 0.69 0.27 -0.55 8.25 8.62 1ar611 ILE 257 HA -0.09 0.27 1.00 -0.75 4.18 4.60 1ar611 ILE 257 HB -0.02 -0.06 0.12 -0.04 1.89 1.88 1ar611 ILE 257 HG12 -0.05 -0.00 -0.17 -0.04 1.49 1.23 1ar611 ILE 257 HG13 -0.21 0.03 -0.20 -0.04 1.21 0.79 1ar611 ILE 257 HG23 0.04 -0.00 -0.27 -0.04 0.93 0.65 1ar611 ILE 257 HD13 0.04 -0.03 -0.31 -0.04 0.88 0.54 1ar611 ARG 258 H -0.04 0.75 0.26 -0.55 8.46 8.87 1ar611 ARG 258 HA -0.21 0.22 1.08 -0.75 4.34 4.67 1ar611 ARG 258 HB2 0.09 0.04 0.23 -0.04 1.90 2.22 1ar611 ARG 258 HB3 -0.15 -0.00 0.04 -0.04 1.80 1.65 1ar611 ARG 258 HG2 -0.13 0.03 0.04 -0.04 1.67 1.57 1ar611 ARG 258 HG3 -0.05 -0.05 -0.12 -0.04 1.67 1.41 1ar611 ARG 258 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 1ar611 ARG 258 HD3 0.06 -0.00 -0.02 -0.04 3.22 3.22 1ar611 VAL 259 H -0.42 0.52 0.30 -0.55 8.24 8.08 1ar611 VAL 259 HA -0.34 0.27 0.98 -0.75 4.13 4.28 1ar611 VAL 259 HB -0.54 -0.11 0.11 -0.04 2.12 1.54 1ar611 VAL 259 HG13 -0.31 0.01 -0.21 -0.04 0.97 0.42 1ar611 VAL 259 HG23 -0.10 0.02 -0.20 -0.04 0.95 0.63 1ar611 TYR 260 H -0.21 0.76 0.36 -0.55 8.29 8.66 1ar611 TYR 260 HA -0.15 0.30 1.02 -0.75 4.56 4.97 1ar611 TYR 260 HB2 -0.19 0.00 0.13 -0.04 3.06 2.96 1ar611 TYR 260 HB3 -0.13 -0.04 -0.17 -0.04 2.98 2.59 1ar611 TYR 260 HD2 -0.14 0.12 -0.30 -0.04 7.15 6.79 1ar611 TYR 260 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.62 1ar611 LEU 261 H -0.07 0.64 0.35 -0.55 8.37 8.74 1ar611 LEU 261 HA -0.07 0.32 1.07 -0.75 4.35 4.92 1ar611 LEU 261 HB2 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1ar611 LEU 261 HB3 -0.04 -0.01 0.16 -0.04 1.64 1.70 1ar611 LEU 261 HG -0.01 0.02 -0.10 -0.04 1.64 1.50 1ar611 LEU 261 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.83 1ar611 LEU 261 HD23 -0.11 0.00 -0.32 -0.04 0.89 0.43 1ar611 LYS 262 H -0.06 0.63 0.33 -0.55 8.42 8.77 1ar611 LYS 262 HA -0.09 0.41 0.99 -0.75 4.32 4.88 1ar611 LYS 262 HB2 -0.05 -0.08 -0.22 -0.04 1.87 1.48 1ar611 LYS 262 HB3 -0.06 -0.09 0.08 -0.04 1.79 1.68 1ar611 LYS 262 HG2 -0.08 -0.08 -0.55 -0.04 1.46 0.71 1ar611 LYS 262 HG3 -0.06 0.28 -0.07 -0.04 1.46 1.56 1ar611 LYS 262 HD2 -0.05 -0.00 -0.29 -0.04 1.69 1.31 1ar611 LYS 262 HD3 -0.05 -0.07 -0.38 -0.04 1.68 1.15 1ar611 LYS 262 HE2 -0.05 -0.03 -0.14 -0.04 2.99 2.73 1ar611 LYS 262 HE3 -0.07 -0.06 -0.17 -0.04 2.99 2.65 1ar611 PRO 263 HA -0.25 0.21 0.84 -0.51 4.44 4.73 1ar611 PRO 263 HB2 -0.63 -0.02 0.05 -0.04 2.28 1.64 1ar611 PRO 263 HB3 -1.98 -0.01 -0.02 -0.04 2.02 -0.03 1ar611 PRO 263 HG2 -0.44 0.07 0.09 -0.04 2.03 1.71 1ar611 PRO 263 HG3 -0.74 -0.01 -0.02 -0.04 2.03 1.22 1ar611 PRO 263 HD2 -0.13 0.33 0.29 -0.04 3.68 4.13 1ar611 PRO 263 HD3 -0.23 0.09 -0.09 -0.04 3.65 3.37 1ar611 LYS 264 H -0.05 0.57 0.23 -0.55 8.42 8.62 1ar611 LYS 264 HA -0.13 0.15 0.73 -0.75 4.32 4.32 1ar611 LYS 264 HB2 -0.44 -0.04 -0.14 -0.04 1.87 1.21 1ar611 LYS 264 HB3 -0.74 -0.09 0.01 -0.04 1.79 0.93 1ar611 LYS 264 HG2 -0.18 -0.01 -0.08 -0.04 1.46 1.15 1ar611 LYS 264 HG3 -0.12 0.07 -0.09 -0.04 1.46 1.28 1ar611 LYS 264 HD2 -0.12 -0.01 -0.20 -0.04 1.69 1.32 1ar611 LYS 264 HD3 -0.53 -0.03 -0.11 -0.04 1.68 0.97 1ar611 LYS 264 HE2 -0.06 -0.00 -0.09 -0.04 2.99 2.79 1ar611 LYS 264 HE3 -0.04 0.01 -0.12 -0.04 2.99 2.80 1ar611 HIS 265 H -0.06 0.12 0.12 -0.55 8.41 8.04 1ar611 HIS 265 HA 0.02 -0.00 0.35 -0.75 4.63 4.25 1ar611 HIS 265 HB2 0.07 0.03 0.12 -0.04 3.26 3.44 1ar611 HIS 265 HB3 0.03 0.01 0.14 -0.04 3.20 3.34 1ar611 HIS 265 HD2 0.02 0.01 0.05 -0.04 6.97 7.01 1ar611 HIS 265 HE1 0.04 0.02 -0.07 -0.04 7.75 7.69 1ar611 ILE 266 H 0.05 0.02 -0.14 -0.55 8.25 7.63 1ar611 ILE 266 HA 0.10 0.43 1.07 -0.75 4.18 5.03 1ar611 ILE 266 HB -0.02 0.03 -0.26 -0.04 1.89 1.60 1ar611 ILE 266 HG12 -0.14 -0.10 -0.38 -0.04 1.49 0.84 1ar611 ILE 266 HG13 0.12 0.15 0.01 -0.04 1.21 1.45 1ar611 ILE 266 HG23 -0.01 -0.04 -0.12 -0.04 0.93 0.71 1ar611 ILE 266 HD13 -0.72 -0.00 -0.13 -0.04 0.88 -0.01 1ar611 ARG 267 H -0.01 0.68 0.42 -0.55 8.46 9.00 1ar611 ARG 267 HA -0.31 0.12 0.85 -0.75 4.34 4.24 1ar611 ARG 267 HB2 -0.19 -0.02 0.14 -0.04 1.90 1.79 1ar611 ARG 267 HB3 -0.94 0.02 0.03 -0.04 1.80 0.86 1ar611 ARG 267 HG2 -0.23 0.01 0.03 -0.04 1.67 1.44 1ar611 ARG 267 HG3 -0.10 0.01 -0.34 -0.04 1.67 1.20 1ar611 ARG 267 HD2 -0.05 -0.02 -0.05 -0.04 3.22 3.07 1ar611 ARG 267 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1ar611 VAL 268 H -0.64 0.19 0.18 -0.55 8.24 7.42 1ar611 VAL 268 HA -0.10 0.28 1.03 -0.75 4.13 4.58 1ar611 VAL 268 HB -0.53 0.10 0.02 -0.04 2.12 1.66 1ar611 VAL 268 HG13 -0.23 -0.01 -0.20 -0.04 0.97 0.49 1ar611 VAL 268 HG23 -1.01 -0.03 -0.05 -0.04 0.95 -0.18 1ar611 TRP 269 H 0.48 0.64 0.31 -0.55 7.97 8.85 1ar611 TRP 269 HA 0.09 0.20 1.06 -0.75 4.62 5.21 1ar611 TRP 269 HB2 0.29 -0.02 0.00 -0.04 3.23 3.46 1ar611 TRP 269 HB3 0.17 -0.03 0.04 -0.04 3.23 3.38 1ar611 TRP 269 HD1 0.04 -0.01 0.01 -0.04 7.22 7.21 1ar611 TRP 269 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.08 1ar611 TRP 269 HE3 0.05 0.15 -0.38 -0.04 7.59 7.37 1ar611 TRP 269 HZ2 -0.07 0.00 -0.08 -0.04 7.44 7.26 1ar611 TRP 269 HZ3 -0.10 -0.04 -0.30 -0.04 7.13 6.65 1ar611 TRP 269 HH2 -0.13 0.02 -0.08 -0.04 7.19 6.96 1ar611 CYS 270 H 0.34 0.10 0.15 -0.55 8.50 8.55 1ar611 CYS 270 HA 0.21 0.06 0.46 -0.75 4.58 4.55 1ar611 CYS 270 HB2 0.16 -0.02 0.17 -0.04 2.97 3.24 1ar611 CYS 270 HB3 0.12 0.11 0.12 -0.04 2.97 3.27 1ar611 PRO 271 HA 0.15 0.29 0.55 -0.51 4.44 4.92 1ar611 PRO 271 HB2 0.06 0.03 -0.07 -0.04 2.28 2.26 1ar611 PRO 271 HB3 0.13 0.04 0.10 -0.04 2.02 2.25 1ar611 PRO 271 HG2 0.09 0.01 0.07 -0.04 2.03 2.16 1ar611 PRO 271 HG3 0.16 0.01 0.06 -0.04 2.03 2.22 1ar611 PRO 271 HD2 0.13 0.07 0.22 -0.04 3.68 4.06 1ar611 PRO 271 HD3 0.20 0.01 0.18 -0.04 3.65 4.00 1ar611 ARG 272 H -0.07 0.77 0.28 -0.55 8.46 8.89 1ar611 ARG 272 HA -0.06 0.10 0.92 -0.75 4.34 4.55 1ar611 ARG 272 HB2 -0.09 0.19 -0.14 -0.04 1.90 1.82 1ar611 ARG 272 HB3 -0.17 -0.00 -0.00 -0.04 1.80 1.59 1ar611 ARG 272 HG2 -0.14 -0.05 -0.20 -0.04 1.67 1.24 1ar611 ARG 272 HG3 -0.01 0.01 -0.46 -0.04 1.67 1.17 1ar611 ARG 272 HD2 -0.15 -0.10 -0.29 -0.04 3.22 2.64 1ar611 ARG 272 HD3 -0.15 0.21 -0.23 -0.04 3.22 3.01 1ar611 PRO 273 HA -0.11 0.06 0.63 -0.51 4.44 4.51 1ar611 PRO 273 HB2 -0.09 0.06 -0.02 -0.04 2.28 2.19 1ar611 PRO 273 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.01 1ar611 PRO 273 HG2 -0.07 -0.00 0.07 -0.04 2.03 1.99 1ar611 PRO 273 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.01 1ar611 PRO 273 HD2 -0.09 0.09 0.22 -0.04 3.68 3.86 1ar611 PRO 273 HD3 -0.05 0.11 0.13 -0.04 3.65 3.80 1ar611 PRO 274 HA -0.50 0.19 0.33 -0.51 4.44 3.96 1ar611 PRO 274 HB2 -0.30 0.07 -0.14 -0.04 2.28 1.87 1ar611 PRO 274 HB3 -1.14 0.05 0.05 -0.04 2.02 0.94 1ar611 PRO 274 HG2 -0.15 -0.02 0.01 -0.04 2.03 1.84 1ar611 PRO 274 HG3 -0.40 0.03 0.07 -0.04 2.03 1.68 1ar611 PRO 274 HD2 -0.13 0.02 0.19 -0.04 3.68 3.71 1ar611 PRO 274 HD3 -0.19 0.16 0.26 -0.04 3.65 3.85 1ar611 ARG 275 H -0.13 0.13 0.07 -0.55 8.46 7.98 1ar611 ARG 275 HA -0.09 0.01 0.42 -0.75 4.34 3.92 1ar611 ARG 275 HB2 -0.08 0.05 0.11 -0.04 1.90 1.94 1ar611 ARG 275 HB3 -0.22 -0.06 0.11 -0.04 1.80 1.59 1ar611 ARG 275 HG2 -1.46 -0.09 -0.05 -0.04 1.67 0.03 1ar611 ARG 275 HG3 -0.39 0.08 -0.20 -0.04 1.67 1.13 1ar611 ARG 275 HD2 -0.09 -0.10 0.05 -0.04 3.22 3.04 1ar611 ARG 275 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 1ar611 ALA 276 H -0.09 0.08 0.20 -0.55 8.40 8.04 1ar611 ALA 276 HA -0.08 0.21 0.91 -0.75 4.34 4.63 1ar611 ALA 276 HB3 -0.06 -0.00 0.03 -0.04 1.41 1.34 1ar611 VAL 277 H -0.09 0.12 0.06 -0.55 8.24 7.78 1ar611 VAL 277 HA -0.06 0.21 0.85 -0.75 4.13 4.38 1ar611 VAL 277 HB -0.05 0.03 0.01 -0.04 2.12 2.07 1ar611 VAL 277 HG13 -0.11 -0.02 -0.14 -0.04 0.97 0.66 1ar611 VAL 277 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.82 1ar611 ALA 278 H -0.03 0.12 0.08 -0.55 8.40 8.02 1ar611 ALA 278 HA -0.06 -0.01 0.34 -0.75 4.34 3.85 1ar611 ALA 278 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1ar611 TYR 279 H 0.04 0.02 0.14 -0.55 8.29 7.94 1ar611 TYR 279 HA 0.12 0.17 0.55 -0.75 4.56 4.65 1ar611 TYR 279 HB2 0.07 -0.11 0.10 -0.04 3.06 3.08 1ar611 TYR 279 HB3 0.07 0.10 0.03 -0.04 2.98 3.13 1ar611 TYR 279 HD2 0.07 0.00 0.04 -0.04 7.15 7.23 1ar611 TYR 279 HE2 0.08 0.02 0.01 -0.04 6.85 6.93 1ar611 TYR 280 H 0.30 0.37 0.02 -0.55 8.29 8.43 1ar611 TYR 280 HA 0.09 0.01 0.60 -0.75 4.56 4.51 1ar611 TYR 280 HB2 0.09 0.00 -0.20 -0.04 3.06 2.92 1ar611 TYR 280 HB3 0.10 0.39 -0.07 -0.04 2.98 3.36 1ar611 TYR 280 HD2 0.04 -0.01 -0.30 -0.04 7.15 6.84 1ar611 TYR 280 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 1ar611 GLY 281 H 0.00 0.13 -0.06 -0.55 8.43 7.96 1ar611 GLY 281 HA2 -0.11 0.02 0.32 -0.51 4.01 3.73 1ar611 GLY 281 HA3 -0.22 0.08 0.66 -0.51 4.01 4.01 1ar611 PRO 282 HA -0.10 0.15 0.54 -0.51 4.44 4.53 1ar611 PRO 282 HB2 -0.10 0.04 0.00 -0.04 2.28 2.18 1ar611 PRO 282 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.98 1ar611 PRO 282 HG2 -0.08 0.01 0.07 -0.04 2.03 1.99 1ar611 PRO 282 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 1ar611 PRO 282 HD2 -0.10 0.08 0.24 -0.04 3.68 3.85 1ar611 PRO 282 HD3 -0.09 0.09 0.18 -0.04 3.65 3.79 1ar611 GLY 283 H -0.05 -0.00 -0.28 -0.55 8.43 7.55 1ar611 GLY 283 HA2 -0.01 0.23 0.76 -0.51 4.01 4.48 1ar611 GLY 283 HA3 0.01 -0.08 0.35 -0.51 4.01 3.78 1ar611 VAL 284 H 0.11 0.09 0.10 -0.55 8.24 7.99 1ar611 VAL 284 HA 0.21 0.29 0.75 -0.75 4.13 4.62 1ar611 VAL 284 HB 0.17 0.02 0.14 -0.04 2.12 2.41 1ar611 VAL 284 HG13 0.35 0.01 -0.03 -0.04 0.97 1.26 1ar611 VAL 284 HG23 0.13 -0.03 -0.04 -0.04 0.95 0.97 1ar611 ASP 285 H 0.06 -0.02 -0.40 -0.55 8.40 7.49 1ar611 ASP 285 HA -0.21 -0.01 0.38 -0.75 4.63 4.03 1ar611 ASP 285 HB2 0.07 0.24 0.03 -0.04 2.71 3.01 1ar611 ASP 285 HB3 0.18 -0.02 0.04 -0.04 2.70 2.86 1ar611 TYR 286 H -0.41 0.11 0.19 -0.55 8.29 7.63 1ar611 TYR 286 HA 0.15 0.26 0.82 -0.75 4.56 5.04 1ar611 TYR 286 HB2 -0.01 -0.03 -0.05 -0.04 3.06 2.93 1ar611 TYR 286 HB3 0.04 0.17 -0.09 -0.04 2.98 3.06 1ar611 TYR 286 HD2 0.01 0.04 -0.13 -0.04 7.15 7.04 1ar611 TYR 286 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 1ar611 LYS 287 H -0.02 0.24 0.07 -0.55 8.42 8.16 1ar611 LYS 287 HA -0.36 0.10 0.79 -0.75 4.32 4.10 1ar611 LYS 287 HB2 -0.37 0.06 0.06 -0.04 1.87 1.58 1ar611 LYS 287 HB3 -0.17 0.03 -0.05 -0.04 1.79 1.56 1ar611 LYS 287 HG2 -0.27 0.00 0.06 -0.04 1.46 1.21 1ar611 LYS 287 HG3 -1.02 -0.01 0.00 -0.04 1.46 0.39 1ar611 LYS 287 HD2 -0.14 -0.01 -0.02 -0.04 1.69 1.48 1ar611 LYS 287 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 1ar611 LYS 287 HE2 -0.07 0.06 -0.01 -0.04 2.99 2.93 1ar611 LYS 287 HE3 -0.05 -0.04 -0.00 -0.04 2.99 2.86 1ar611 ASP 288 H -0.09 0.14 0.17 -0.55 8.40 8.07 1ar611 ASP 288 HA -0.03 0.04 0.54 -0.75 4.63 4.42 1ar611 ASP 288 HB2 -0.02 0.03 0.18 -0.04 2.71 2.86 1ar611 ASP 288 HB3 -0.04 0.02 0.09 -0.04 2.70 2.73 1ar611 GLY 289 H -0.04 0.11 0.16 -0.55 8.43 8.11 1ar611 GLY 289 HA2 -0.03 0.00 0.37 -0.51 4.01 3.84 1ar611 GLY 289 HA3 -0.03 0.20 0.68 -0.51 4.01 4.35 1ar611 THR 290 H -0.05 0.46 -0.38 -0.55 8.28 7.77 1ar611 THR 290 HA -0.03 0.22 0.89 -0.75 4.39 4.71 1ar611 THR 290 HB -0.02 -0.09 0.17 -0.04 4.32 4.35 1ar611 THR 290 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 1ar611 LEU 291 H -0.07 -0.01 -0.15 -0.55 8.37 7.59 1ar611 LEU 291 HA -0.12 0.21 0.38 -0.75 4.35 4.07 1ar611 LEU 291 HB2 -0.11 -0.04 0.08 -0.04 1.64 1.53 1ar611 LEU 291 HB3 -0.20 0.05 0.15 -0.04 1.64 1.59 1ar611 LEU 291 HG -0.10 -0.09 0.04 -0.04 1.64 1.46 1ar611 LEU 291 HD13 -0.18 -0.00 -0.06 -0.04 0.93 0.64 1ar611 LEU 291 HD23 -0.29 0.01 -0.22 -0.04 0.89 0.35 1ar611 THR 292 H -0.05 0.16 -0.51 -0.55 8.28 7.33 1ar611 THR 292 HA -0.05 0.24 1.08 -0.75 4.39 4.90 1ar611 THR 292 HB -0.03 0.06 0.09 -0.04 4.32 4.40 1ar611 THR 292 HG23 -0.04 -0.04 -0.19 -0.04 1.22 0.91 1ar611 PRO 293 HA -0.03 0.04 0.29 -0.51 4.44 4.23 1ar611 PRO 293 HB2 -0.03 -0.04 -0.09 -0.04 2.28 2.08 1ar611 PRO 293 HB3 -0.04 0.20 0.16 -0.04 2.02 2.29 1ar611 PRO 293 HG2 -0.05 -0.04 0.00 -0.04 2.03 1.90 1ar611 PRO 293 HG3 -0.06 0.16 -0.08 -0.04 2.03 2.01 1ar611 PRO 293 HD2 -0.06 0.09 0.08 -0.04 3.68 3.75 1ar611 PRO 293 HD3 -0.07 0.08 -0.42 -0.04 3.65 3.20 1ar611 LEU 294 H -0.03 0.05 -0.21 -0.55 8.37 7.63 1ar611 LEU 294 HA -0.02 0.12 0.83 -0.75 4.35 4.53 1ar611 LEU 294 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 1ar611 LEU 294 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.63 1ar611 LEU 294 HG -0.02 0.03 -0.10 -0.04 1.64 1.51 1ar611 LEU 294 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1ar611 LEU 294 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.83 1ar611 SER 295 H -0.01 0.11 0.16 -0.55 8.46 8.16 1ar611 SER 295 HA -0.01 0.20 0.88 -0.75 4.49 4.80 1ar611 SER 295 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.98 1ar611 SER 295 HB3 -0.01 0.05 0.05 -0.04 3.93 3.97 1ar611 THR 296 H -0.01 0.09 0.13 -0.55 8.28 7.94 1ar611 THR 296 HA -0.01 0.08 0.60 -0.75 4.39 4.31 1ar611 THR 296 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 1ar611 THR 296 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 1ar611 LYS 297 H -0.01 0.23 0.16 -0.55 8.42 8.24 1ar611 LYS 297 HA -0.01 0.02 0.50 -0.75 4.32 4.08 1ar611 LYS 297 HB2 -0.01 0.11 -0.23 -0.04 1.87 1.70 1ar611 LYS 297 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 1ar611 LYS 297 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1ar611 LYS 297 HG3 -0.02 0.09 -0.18 -0.04 1.46 1.32 1ar611 LYS 297 HD2 -0.00 -0.12 0.10 -0.04 1.69 1.62 1ar611 LYS 297 HD3 0.00 0.01 0.04 -0.04 1.68 1.70 1ar611 LYS 297 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 1ar611 LYS 297 HE3 0.00 0.22 -0.06 -0.04 2.99 3.10 1ar611 ASP 298 H -0.02 0.14 0.09 -0.55 8.40 8.07 1ar611 ASP 298 HA -0.02 0.05 0.60 -0.75 4.63 4.50 1ar611 ASP 298 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 1ar611 ASP 298 HB3 -0.03 0.04 0.13 -0.04 2.70 2.80 1ar611 LEU 299 H -0.03 0.13 0.20 -0.55 8.37 8.12 1ar611 LEU 299 HA -0.05 0.12 0.32 -0.75 4.35 3.98 1ar611 LEU 299 HB2 -0.03 0.02 0.18 -0.04 1.64 1.77 1ar611 LEU 299 HB3 -0.04 -0.07 0.10 -0.04 1.64 1.58 1ar611 LEU 299 HG -0.05 0.02 -0.14 -0.04 1.64 1.43 1ar611 LEU 299 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 1ar611 LEU 299 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 1ar611 THR 300 H -0.07 0.01 -0.24 -0.55 8.28 7.44 1ar611 THR 300 HA -0.17 0.27 0.93 -0.75 4.39 4.66 1ar611 THR 300 HB -0.11 0.00 0.18 -0.04 4.32 4.36 1ar611 THR 300 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 1ar611 THR 301 H -0.11 0.70 -0.22 -0.55 8.28 8.10 1ar611 THR 301 HA -0.10 0.11 0.95 -0.75 4.39 4.60 1ar611 THR 301 HB -0.04 0.06 0.17 -0.04 4.32 4.47 1ar611 THR 301 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1ar611 TYR 302 H 0.02 0.10 0.01 -0.55 8.29 7.86 1ar611 TYR 302 HA -0.00 0.18 0.31 -0.75 4.56 4.29 1ar611 TYR 302 HB2 -0.00 -0.02 0.08 -0.04 3.06 3.08 1ar611 TYR 302 HB3 -0.00 0.03 0.05 -0.04 2.98 3.02 1ar611 TYR 302 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 1ar611 TYR 302 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79